Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.D1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> D 0.18 N 0.14 A 0.12 L 0.11 H 0.07 C 0.07 Q 0.05 R 0.05 K 0.05 Y 0.03 E 0.03 F 0.02 C Shift Assignments>> CA :: 54.222 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) 1.V2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.51 C 0.47 C Shift Assignments>> CA :: 61.103 CB :: 35.731 CG1 :: 21.610 CG2 :: 21.193 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.613 HA :: 4.487 HB :: 2.019 HG11 :: 0.938 HG12 :: 0.938 HG13 :: 0.938 HG21 :: 0.848 HG22 :: 0.848 HG23 :: 0.848 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.956 Ave N Shift Values>> N :: 121.02(4.96) 1.I3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.37 C Shift Assignments>> CA :: 60.172 CB :: 38.528 CG1 :: 28.014 CG2 :: 17.905 CD1 :: 13.215 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.439 HA :: 4.498 HB :: 1.702 HG12 :: 1.486 HG13 :: 0.880 HG21 :: 0.701 HG22 :: 0.701 HG23 :: 0.701 HD11 :: 0.757 HD12 :: 0.757 HD13 :: 0.757 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 125.643 Ave N Shift Values>> N :: 121.6(4.72) 1.I4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.7 C 0.29 C Shift Assignments>> CA :: 61.550 CB :: 38.038 CG1 :: 27.534 CG2 :: 17.498 CD1 :: 13.202 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.543 HA :: 4.005 HB :: 1.733 HG12 :: 1.308 HG13 :: 1.045 HG21 :: 0.719 HG22 :: 0.719 HG23 :: 0.719 HD11 :: 0.486 HD12 :: 0.486 HD13 :: 0.486 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 127.460 Ave N Shift Values>> N :: 121.6(4.72) 1.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.32 R 0.22 G 0.03 C Shift Assignments>> CA :: 53.276 CB :: 33.713 CG :: 25.334 CD :: 29.395 CE :: 42.480 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.292 HA :: 5.173 HB2 :: 1.417 HB3 :: 1.401 HG2 :: 1.244 HG3 :: 1.136 HD2 :: 1.365 HD3 :: 1.319 HE2 :: 2.753 HE3 :: 2.753 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 126.677 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> CA :: 62.444 CB :: 32.018 CG :: 26.999 CD :: 50.115 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.383 HB2 :: 2.420 HB3 :: 1.742 HG2 :: 2.004 HG3 :: 1.578 HD2 :: 3.920 HD3 :: 3.717 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.Q7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.27 C 0.26 K 0.26 E 0.12 R 0.06 C Shift Assignments>> CA :: 56.357 CB :: 28.784 CG :: 33.926 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.359 HA :: 4.406 HB2 :: 2.150 HB3 :: 2.009 HG2 :: 2.487 HG3 :: 2.276 HE21 :: 7.541 HE22 :: 6.774 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.975 NE2 :: 112.117 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.79 V 0.15 I 0.03 A 0.01 C Shift Assignments>> CA :: 58.874 CB :: 35.169 CG1 :: 21.761 CG2 :: 18.225 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.032 HA :: 4.486 HB :: 2.126 HG11 :: 0.807 HG12 :: 0.807 HG13 :: 0.807 HG21 :: 0.540 HG22 :: 0.540 HG23 :: 0.540 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 111.122 Ave N Shift Values>> N :: 121.02(4.96) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 56.585 CB :: 64.442 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.210 HA :: 4.957 HB2 :: 4.194 HB3 :: 3.756 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.043 Ave N Shift Values>> N :: 116.3(3.95) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> CA :: 45.292 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.003 HA2 :: 4.412 HA3 :: 3.645 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.708 Ave N Shift Values>> N :: 109.91(4.29) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.5 C 0.48 C Shift Assignments>> CA :: 60.539 CB :: 34.951 CG1 :: 22.390 CG2 :: 21.198 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.006 HA :: 4.743 HB :: 1.754 HG11 :: 0.925 HG12 :: 0.925 HG13 :: 0.925 HG21 :: 0.710 HG22 :: 0.710 HG23 :: 0.710 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.308 Ave N Shift Values>> N :: 121.02(4.96) 1.I12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 I 0.28 C Shift Assignments>> CA :: 60.287 CB :: 35.650 CG1 :: 25.590 CG2 :: 17.878 CD1 :: 9.952 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.459 HA :: 4.050 HB :: 2.310 HG12 :: 1.451 HG13 :: 1.112 HG21 :: 0.817 HG22 :: 0.817 HG23 :: 0.817 HD11 :: 0.262 HD12 :: 0.262 HD13 :: 0.262 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 125.265 Ave N Shift Values>> N :: 121.6(4.72) 1.V13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.71 C 0.28 C Shift Assignments>> CA :: 62.126 CB :: 33.291 CG1 :: 21.193 CG2 :: 20.349 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.908 HA :: 4.500 HB :: 2.028 HG11 :: 0.848 HG12 :: 0.848 HG13 :: 0.848 HG21 :: 0.674 HG22 :: 0.674 HG23 :: 0.674 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.479 Ave N Shift Values>> N :: 121.02(4.96) 1.N14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.23 C 0.11 K 0.1 N 0.09 R 0.07 F 0.04 Y 0.03 C Shift Assignments>> CA :: 52.806 CB :: 41.978 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.653 HA :: 4.819 HB2 :: 2.582 HB3 :: 2.308 HD21 :: 7.305 HD22 :: 6.841 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 114.961 ND2 :: 109.658 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 K 0.42 R 0.01 HN Overlap>> 1.A19 1.A19 C Shift Assignments>> CA :: 55.935 CB :: 35.274 CD :: 29.607 CE :: 41.435 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.404 HA :: 4.641 HB2 :: 1.572 HB3 :: 1.376 HD2 :: 1.353 HD3 :: 1.211 HE2 :: 2.757 HE3 :: 2.591 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.768 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.34 R 0.1 K 0.01 C Shift Assignments>> CA :: 55.124 CB :: 41.308 CG :: 28.133 CD1 :: 24.454 CD2 :: 25.460 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.020 HA :: 4.611 HB2 :: 1.944 HB3 :: 1.372 HG :: 1.202 HD11 :: 0.686 HD12 :: 0.686 HD13 :: 0.686 HD21 :: 0.616 HD22 :: 0.616 HD23 :: 0.616 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 126.162 Ave N Shift Values>> N :: 121.98(4.07) 1.F17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.2 L 0.18 K 0.15 F 0.12 C 0.12 Y 0.1 N 0.05 R 0.03 I 0.01 C Shift Assignments>> CA :: 55.528 CB :: 41.093 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 6.573 HA :: 4.862 HB2 :: 2.937 HB3 :: 2.818 HD1 :: 6.781 HD2 :: 6.781 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 113.628 Ave N Shift Values>> N :: 120.69(4.18) 1.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.43 R 0.06 G 0.01 C Shift Assignments>> CA :: 54.277 CB :: 35.134 CG :: 24.398 CD :: 27.576 CE :: 42.042 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.655 HA :: 4.333 HB2 :: 1.721 HB3 :: 1.680 HG2 :: 1.379 HG3 :: 1.288 HD2 :: 1.682 HD3 :: 1.688 HE2 :: 2.951 HE3 :: 2.951 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.572 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 C 0.04 I 0.01 HN Overlap>> 1.K15 1.K15 C Shift Assignments>> CA :: 53.980 CB :: 18.497 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.407 HA :: 3.962 HB1 :: 1.289 HB2 :: 1.289 HB3 :: 1.289 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.842 Ave N Shift Values>> N :: 123.23(3.7) 1.G20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 L 0.12 C 0.08 R 0.06 F 0.01 C Shift Assignments>> CA :: 45.045 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.814 HA2 :: 4.313 HA3 :: 3.532 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.434 Ave N Shift Values>> N :: 109.91(4.29) 1.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.21 L 0.18 K 0.15 F 0.11 C 0.11 Y 0.1 N 0.05 R 0.03 HN Overlap>> 1.D87 1.D87 C Shift Assignments>> CA :: 55.383 CB :: 41.067 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.933 HA :: 4.499 HB2 :: 2.799 HB3 :: 2.547 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.505 Ave N Shift Values>> N :: 120.73(4.2) 1.K22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.4 R 0.13 HN Overlap>> 1.N103 1.N42 1.N103 1.N42 C Shift Assignments>> CA :: 55.659 CB :: 31.820 CG :: 25.175 CD :: 29.107 CE :: 41.114 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.311 HA :: 4.871 HB2 :: 1.745 HB3 :: 1.745 HG2 :: 1.502 HG3 :: 1.381 HD2 :: 1.602 HD3 :: 1.619 HE2 :: 2.811 HE3 :: 2.535 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.225 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 V 0.16 A 0.02 I 0.02 C Shift Assignments>> CA :: 58.502 CB :: 34.507 CG1 :: 22.058 CG2 :: 18.197 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.935 HA :: 4.841 HB :: 1.635 HG11 :: 0.585 HG12 :: 0.585 HG13 :: 0.585 HG21 :: 0.482 HG22 :: 0.482 HG23 :: 0.482 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.700 Ave N Shift Values>> N :: 121.02(4.96) 1.K24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.4 R 0.12 G 0.01 C Shift Assignments>> CA :: 53.195 CB :: 35.213 CG :: 24.663 CD :: 29.246 CE :: 41.897 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.960 HA :: 4.838 HB2 :: 1.726 HB3 :: 1.565 HG2 :: 1.381 HG3 :: 1.371 HD2 :: 1.619 HD3 :: 1.605 HE2 :: 2.949 HE3 :: 2.905 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.958 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.46 R 0.04 C Shift Assignments>> CA :: 58.648 CB :: 32.648 CG :: 24.512 CE :: 41.073 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.915 HA :: 3.156 HB2 :: 1.670 HB3 :: 1.531 HG2 :: 1.130 HG3 :: 1.093 HE2 :: 2.689 HE3 :: 2.651 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.653 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 L 0.09 C 0.08 R 0.03 C Shift Assignments>> CA :: 45.263 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.900 HA2 :: 4.283 HA3 :: 3.471 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.268 Ave N Shift Values>> N :: 109.91(4.29) 1.Q27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 Q 0.28 K 0.24 E 0.07 R 0.05 C Shift Assignments>> CA :: 56.324 CB :: 30.520 CG :: 32.871 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.433 HA :: 4.141 HB2 :: 2.306 HB3 :: 1.808 HG2 :: 2.360 HG3 :: 2.171 HE21 :: 7.938 HE22 :: 7.229 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 123.155 NE2 :: 112.223 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.T28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> CA :: 65.828 CB :: 68.581 CG2 :: 23.575 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 9.110 HA :: 3.893 HB :: 3.978 HG21 :: 1.067 HG22 :: 1.067 HG23 :: 1.067 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 124.748 Ave N Shift Values>> N :: 115.7(5.05) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.33 L 0.29 C 0.24 A 0.09 R 0.02 C Shift Assignments>> CA :: 55.795 CB :: 44.572 CG :: 26.195 CD1 :: 25.517 CD2 :: 21.401 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.509 HA :: 4.383 HB2 :: 1.540 HB3 :: 1.033 HG :: 1.784 HD11 :: 0.319 HD12 :: 0.319 HD13 :: 0.319 HD21 :: 0.290 HD22 :: 0.290 HD23 :: 0.290 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 125.873 Ave N Shift Values>> N :: 121.98(4.07) 1.F30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.43 L 0.23 C 0.14 R 0.12 D 0.02 F 0.01 Y 0.01 C Shift Assignments>> CA :: 55.486 CB :: 44.887 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.579 HA :: 5.367 HB2 :: 3.071 HB3 :: 2.441 HD1 :: 7.142 HD2 :: 7.142 HE1 :: 7.037 HE2 :: 7.037 HZ :: 7.273 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 111.134 Ave N Shift Values>> N :: 120.69(4.18) 1.I31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.35 HN Overlap>> 1.I105 1.I105 C Shift Assignments>> CA :: 60.063 CB :: 39.395 CG1 :: 27.651 CG2 :: 17.532 CD1 :: 12.297 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.858 HA :: 4.817 HB :: 1.547 HG12 :: 1.364 HG13 :: 1.018 HG21 :: 0.673 HG22 :: 0.673 HG23 :: 0.673 HD11 :: 0.757 HD12 :: 0.757 HD13 :: 0.757 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.416 Ave N Shift Values>> N :: 121.6(4.72) 1.I32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 I 0.39 G 0.01 C Shift Assignments>> CA :: 59.002 CB :: 42.048 CG1 :: 28.695 CG2 :: 16.301 CD1 :: 14.857 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.107 HA :: 4.842 HB :: 1.264 HG12 :: 1.203 HG13 :: 0.598 HG21 :: 0.358 HG22 :: 0.358 HG23 :: 0.358 HD11 :: 0.389 HD12 :: 0.389 HD13 :: 0.389 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 127.892 Ave N Shift Values>> N :: 121.6(4.72) 1.E33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 E 0.38 I 0.02 K 0.01 C Shift Assignments>> CA :: 54.985 CB :: 31.672 CG :: 37.018 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.095 HA :: 4.642 HB2 :: 2.001 HB3 :: 1.742 HG2 :: 2.072 HG3 :: 2.072 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 128.157 Ave N Shift Values>> N :: 120.68(3.68) 1.Q34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Q 0.26 E 0.2 K 0.2 R 0.02 I 0.01 C Shift Assignments>> CA :: 56.807 CB :: 30.119 CG :: 34.266 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.725 HA :: 4.354 HB2 :: 2.052 HB3 :: 1.957 HG2 :: 2.306 HG3 :: 2.306 HE21 :: 7.472 HE22 :: 6.810 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 128.123 NE2 :: 111.359 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.D35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.21 K 0.14 C 0.1 N 0.08 F 0.07 Y 0.06 R 0.04 C Shift Assignments>> CA :: 54.226 CB :: 41.429 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.524 HA :: 4.609 HB2 :: 2.671 HB3 :: 2.638 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.485 Ave N Shift Values>> N :: 120.73(4.2) 1.Q36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.27 C 0.26 K 0.25 E 0.13 R 0.05 C Shift Assignments>> CA :: 56.662 CB :: 29.166 CG :: 33.825 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.576 HA :: 4.041 HB2 :: 2.059 HB3 :: 1.878 HG2 :: 2.304 HG3 :: 2.219 HE21 :: 7.593 HE22 :: 6.815 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 123.321 NE2 :: 112.676 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.03 C Shift Assignments>> CA :: 53.231 CB :: 19.020 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.322 HA :: 4.232 HB1 :: 1.361 HB2 :: 1.361 HB3 :: 1.361 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.086 Ave N Shift Values>> N :: 123.23(3.7) 1.S38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.884 CB :: 63.835 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.919 HA :: 4.283 HB2 :: 3.932 HB3 :: 3.833 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.578 Ave N Shift Values>> N :: 116.3(3.95) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.38 R 0.2 G 0.01 HN Overlap>> 1.N101 1.D59 1.L102 1.N101 1.D59 1.L102 C Shift Assignments>> CA :: 57.127 CB :: 32.812 CG :: 24.728 CD :: 29.148 CE :: 42.347 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.153 HA :: 4.140 HB2 :: 1.713 HG2 :: 1.352 HG3 :: 1.302 HD2 :: 1.600 HD3 :: 1.600 HE2 :: 2.905 HE3 :: 2.883 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.651 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.2 K 0.13 C 0.1 N 0.08 F 0.08 Y 0.07 R 0.03 HN Overlap>> 1.H67 1.H67 C Shift Assignments>> CA :: 54.376 CB :: 41.245 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.100 HA :: 4.532 HB2 :: 2.644 HB3 :: 2.505 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.441 Ave N Shift Values>> N :: 120.73(4.2) 1.F41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.27 C 0.19 I 0.15 L 0.03 D 0.02 E 0.01 K 0.01 C Shift Assignments>> CA :: 58.704 CB :: 39.397 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.924 HA :: 4.384 HB2 :: 3.034 HB3 :: 3.034 HD1 :: 7.173 HD2 :: 7.173 HE1 :: 7.271 HE2 :: 7.271 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 121.124 Ave N Shift Values>> N :: 120.69(4.18) 1.N42 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> N 0.44 D 0.19 C 0.16 Y 0.08 F 0.06 L 0.03 E 0.01 HN Overlap>> 1.N103 1.N103 1.K22 1.K22 C Shift Assignments>> CA :: 53.133 CB :: 38.801 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.311 HA :: 4.523 HB2 :: 2.777 HB3 :: 2.615 HD21 :: 8.732 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 120.181 ND2 :: 130.750(A) Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 K 0.11 G 0.07 C Shift Assignments>> CA :: 57.051 CB :: 30.514 CG :: 27.471 CD :: 43.418 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.133 HA :: 4.115 HB2 :: 1.829 HB3 :: 1.729 HG2 :: 1.589 HG3 :: 1.555 HD2 :: 3.119 HD3 :: 3.119 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.727 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.S44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S110 1.S51 1.S110 1.S51 C Shift Assignments>> CA :: 59.344 CB :: 63.357 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.174 HA :: 4.286 HB2 :: 3.825 HB3 :: 3.825 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.718 Ave N Shift Values>> N :: 116.3(3.95) 1.K45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.41 R 0.15 G 0.01 C Shift Assignments>> CA :: 56.866 CB :: 32.777 CG :: 24.815 CE :: 42.223 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.963 HA :: 4.123 HB2 :: 1.746 HB3 :: 1.640 HG2 :: 1.353 HG3 :: 1.305 HD2 :: 1.607 HD3 :: 1.607 HE2 :: 2.927 HE3 :: 2.927 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.326 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.03 HN Overlap>> 1.A63 1.L65 1.A63 1.L65 C Shift Assignments>> CA :: 52.999 CB :: 18.944 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.965 HA :: 4.165 HB1 :: 1.284 HB2 :: 1.284 HB3 :: 1.284 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.536 Ave N Shift Values>> N :: 123.23(3.7) 1.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.29 R 0.08 G 0.02 A 0.01 C Shift Assignments>> CA :: 55.583 CB :: 42.404 CG :: 27.107 CD1 :: 24.977 CD2 :: 23.458 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.898 HA :: 4.158 HB2 :: 1.476 HB3 :: 1.341 HG :: 1.477 HD11 :: 0.808 HD12 :: 0.808 HD13 :: 0.808 HD21 :: 0.750 HD22 :: 0.750 HD23 :: 0.750 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.914 Ave N Shift Values>> N :: 121.98(4.07) 1.F48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.26 C 0.19 I 0.11 D 0.05 L 0.04 E 0.01 N 0.01 K 0.01 C Shift Assignments>> CA :: 58.033 CB :: 39.470 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.981 HA :: 4.539 HB2 :: 3.106 HB3 :: 2.973 HD1 :: 7.166 HD2 :: 7.166 HE1 :: 7.263 HE2 :: 7.263 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.602 Ave N Shift Values>> N :: 120.69(4.18) 1.S49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.581 CB :: 63.866 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.028 HA :: 4.332 HB2 :: 3.808 HB3 :: 3.769 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.270 Ave N Shift Values>> N :: 116.3(3.95) 1.Q50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.27 C 0.26 K 0.24 E 0.15 R 0.04 I 0.01 C Shift Assignments>> CA :: 56.435 CB :: 29.204 CG :: 34.095 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.266 HA :: 4.257 HB2 :: 2.109 HB3 :: 1.958 HG2 :: 2.319 HG3 :: 2.319 HE21 :: 7.455 HE22 :: 6.791 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 121.931 NE2 :: 112.171 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.S51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S110 1.S110 1.S44 1.S44 C Shift Assignments>> CA :: 58.645 CB :: 63.784 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.147 HA :: 4.338 HB2 :: 3.814 HB3 :: 3.814 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.676 Ave N Shift Values>> N :: 116.3(3.95) 1.A52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.03 C Shift Assignments>> CA :: 53.031 CB :: 18.941 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.175 HA :: 4.265 HB1 :: 1.336 HB2 :: 1.336 HB3 :: 1.336 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.360 Ave N Shift Values>> N :: 123.23(3.7) 1.I53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.72 C 0.27 C Shift Assignments>> CA :: 61.558 CB :: 38.851 CG1 :: 27.419 CG2 :: 17.718 CD1 :: 13.253 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.870 HA :: 4.099 HB :: 1.818 HG12 :: 1.400 HG13 :: 1.124 HG21 :: 0.838 HG22 :: 0.838 HG23 :: 0.838 HD11 :: 0.793 HD12 :: 0.793 HD13 :: 0.793 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 118.231 Ave N Shift Values>> N :: 121.6(4.72) 1.S54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.551 CB :: 63.964 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.159 HA :: 4.384 HB2 :: 3.868 HB3 :: 3.825 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.588 Ave N Shift Values>> N :: 116.3(3.95) 1.Q55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.27 C 0.26 K 0.25 E 0.14 R 0.04 C Shift Assignments>> CA :: 56.547 CB :: 29.292 CG :: 33.928 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.301 HA :: 4.214 HB2 :: 2.072 HB3 :: 1.960 HG2 :: 2.308 HG3 :: 2.308 HE21 :: 7.531 HE22 :: 6.751 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 122.173 NE2 :: 112.563 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.K56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.41 R 0.14 G 0.01 C Shift Assignments>> CA :: 56.978 CB :: 32.855 CG :: 24.844 CE :: 42.213 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.163 HA :: 4.177 HB2 :: 1.702 HB3 :: 1.702 HG2 :: 1.348 HG3 :: 1.348 HE2 :: 2.926 HE3 :: 2.926 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.126 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.39 K 0.07 I 0.07 Q 0.03 C Shift Assignments>> CA :: 57.058 CB :: 30.211 CG :: 36.478 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.211 HA :: 4.151 HB2 :: 1.916 HB3 :: 1.857 HG2 :: 2.153 HG3 :: 2.130 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.615 Ave N Shift Values>> N :: 120.68(3.68) 1.Y58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.28 F 0.25 C 0.21 I 0.15 E 0.03 D 0.02 L 0.02 C Shift Assignments>> CA :: 58.570 CB :: 38.962 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.070 HA :: 4.375 HB2 :: 2.948 HB3 :: 2.901 HD1 :: 7.006 HD2 :: 7.006 HE1 :: 6.711 HE2 :: 6.711 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.822 Ave N Shift Values>> N :: 120.79(4.69) 1.D59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.18 K 0.12 C 0.11 N 0.09 F 0.08 Y 0.07 R 0.03 HN Overlap>> 1.L102 1.K39 1.L102 1.K39 C Shift Assignments>> CA :: 54.396 CB :: 41.086 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.146 HA :: 4.492 HB2 :: 2.645 HB3 :: 2.538 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.551 Ave N Shift Values>> N :: 120.73(4.2) 1.S60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.533 CB :: 63.422 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.253 HA :: 4.260 HB2 :: 3.938 HB3 :: 3.831 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.657 Ave N Shift Values>> N :: 116.3(3.95) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.755 CB :: 63.582 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.344 HA :: 4.307 HB2 :: 3.863 HB3 :: 3.829 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 118.129 Ave N Shift Values>> N :: 116.3(3.95) 1.L62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.28 R 0.08 G 0.01 A 0.01 C Shift Assignments>> CA :: 55.464 CB :: 42.238 CG :: 27.060 CD1 :: 25.214 CD2 :: 23.470 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 7.759 HA :: 4.234 HB2 :: 1.579 HB3 :: 1.518 HG :: 1.509 HD11 :: 0.825 HD12 :: 0.825 HD13 :: 0.825 HD21 :: 0.750 HD22 :: 0.750 HD23 :: 0.750 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.627 Ave N Shift Values>> N :: 121.98(4.07) 1.A63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.03 L 0.01 HN Overlap>> 1.A46 1.A46 C Shift Assignments>> CA :: 52.922 CB :: 19.221 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.919 HA :: 4.276 HB1 :: 1.350 HB2 :: 1.350 HB3 :: 1.350 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.444 Ave N Shift Values>> N :: 123.23(3.7) 1.T64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> CA :: 61.787 CB :: 69.719 CG2 :: 21.576 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.890 HA :: 4.217 HB :: 4.168 HG21 :: 1.114 HG22 :: 1.114 HG23 :: 1.114 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 112.279 Ave N Shift Values>> N :: 115.7(5.05) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.28 R 0.09 G 0.02 A 0.01 HN Overlap>> 1.A46 1.A46 C Shift Assignments>> CA :: 55.345 CB :: 42.412 CG :: 27.071 CD1 :: 25.172 CD2 :: 23.526 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.009 HA :: 4.295 HB2 :: 1.546 HB3 :: 1.422 HG :: 1.549 HD11 :: 0.818 HD12 :: 0.818 HD13 :: 0.818 HD21 :: 0.779 HD22 :: 0.779 HD23 :: 0.779 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.586 Ave N Shift Values>> N :: 121.98(4.07) 1.D66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.24 L 0.2 K 0.15 C 0.1 F 0.08 Y 0.07 N 0.06 R 0.04 C Shift Assignments>> CA :: 54.676 CB :: 41.376 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.288 HA :: 4.564 HB2 :: 2.644 HB3 :: 2.505 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 120.344 Ave N Shift Values>> N :: 120.73(4.2) 1.H67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 K 0.2 R 0.17 H 0.17 E 0.1 Q 0.08 V 0.01 HN Overlap>> 1.D40 1.D40 C Shift Assignments>> CA :: 55.260 CB :: 31.974 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.058 HA :: 5.247 HB2 :: 2.957 HB3 :: 2.927 HD2 :: 6.777 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 119.406 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.T68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> CA :: 62.542 CB :: 71.067 CG2 :: 21.508 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.919 HA :: 4.484 HB :: 3.822 HG21 :: 1.054 HG22 :: 1.054 HG23 :: 1.054 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.233 Ave N Shift Values>> N :: 115.7(5.05) 1.E69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 E 0.39 I 0.03 K 0.01 HN Overlap>> 1.A81 1.A81 C Shift Assignments>> CA :: 55.886 CB :: 31.746 CG :: 37.169 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.649 HA :: 4.703 HB2 :: 1.949 HB3 :: 1.886 HG2 :: 2.310 HG3 :: 2.042 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 124.187 Ave N Shift Values>> N :: 120.68(3.68) 1.I70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 C 0.47 C Shift Assignments>> CA :: 59.234 CB :: 37.318 CG1 :: 26.619 CG2 :: 17.262 CD1 :: 11.816 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.601 HA :: 4.405 HB :: 2.085 HG12 :: 1.385 HG13 :: 1.134 HG21 :: 0.855 HG22 :: 0.855 HG23 :: 0.855 HD11 :: 0.648 HD12 :: 0.648 HD13 :: 0.648 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.482 Ave N Shift Values>> N :: 121.6(4.72) 1.K71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 K 0.27 G 0.04 R 0.01 C Shift Assignments>> CA :: 54.584 CB :: 36.281 CG :: 25.661 CE :: 42.429 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.926 HA :: 5.078 HB2 :: 1.519 HB3 :: 1.205 HG2 :: 1.108 HG3 :: 1.129 HE2 :: 2.923 HE3 :: 2.813 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 128.267 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.A72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 C 0.01 C Shift Assignments>> CA :: 49.967 CB :: 17.255 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.633 HA :: 4.067 HB1 :: 1.243 HB2 :: 1.243 HB3 :: 1.243 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.088 Ave N Shift Values>> N :: 123.23(3.7) 1.P73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> CA :: 63.716 CB :: 31.915 CG :: 26.235 CD :: 50.800 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.333 HB2 :: 2.060 HB3 :: 1.659 HG2 :: 1.660 HG3 :: 0.842 HD2 :: 3.609 HD3 :: 3.047 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.F74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.16 N 0.13 C 0.12 F 0.09 Y 0.08 K 0.08 R 0.01 C Shift Assignments>> CA :: 54.396 CB :: 40.697 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 6.768 HA :: 4.421 HB2 :: 3.365 HB3 :: 3.004 HD1 :: 6.975 HD2 :: 6.975 HE1 :: 7.015 HE2 :: 7.015 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 112.022 Ave N Shift Values>> N :: 120.69(4.18) 1.D75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.16 N 0.14 C 0.11 K 0.08 F 0.08 Y 0.07 R 0.01 C Shift Assignments>> CA :: 53.873 CB :: 40.839 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.583 HA :: 4.922 HB2 :: 2.706 HB3 :: 2.662 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 118.252 Ave N Shift Values>> N :: 120.73(4.2) 1.G76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.14 L 0.04 C Shift Assignments>> CA :: 46.639 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.348 HA2 :: 4.236 HA3 :: 4.075 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.729 Ave N Shift Values>> N :: 109.91(4.29) 1.T77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> CA :: 61.752 CB :: 70.121 CG2 :: 21.721 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.623 HA :: 4.975 HB :: 3.806 HG21 :: 1.044 HG22 :: 1.044 HG23 :: 1.044 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.400 Ave N Shift Values>> N :: 115.7(5.05) 1.I78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 I 0.15 G 0.11 C Shift Assignments>> CA :: 60.164 CB :: 42.973 CG1 :: 30.296 CG2 :: 18.519 CD1 :: 16.143 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.824 HA :: 4.673 HB :: 1.195 HG12 :: 1.143 HG13 :: 1.014 HG21 :: 1.033 HG22 :: 1.033 HG23 :: 1.033 HD11 :: -0.262 HD12 :: -0.262 HD13 :: -0.262 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 129.310 Ave N Shift Values>> N :: 121.6(4.72) 1.G79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.29 R 0.25 L 0.25 C 0.1 F 0.02 D 0.02 Y 0.01 K 0.01 C Shift Assignments>> CA :: 44.149 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.060 HA2 :: 4.404 HA3 :: 3.775 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.539 Ave N Shift Values>> N :: 109.91(4.29) 1.D80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.24 K 0.13 C 0.1 R 0.08 N 0.06 F 0.05 Y 0.04 C Shift Assignments>> CA :: 53.703 CB :: 41.918 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.804 HA :: 4.703 HB2 :: 2.588 HB3 :: 2.408 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 113.688 Ave N Shift Values>> N :: 120.73(4.2) 1.A81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 L 0.07 C 0.07 V 0.01 HN Overlap>> 1.E69 1.E69 C Shift Assignments>> CA :: 53.312 CB :: 20.381 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.566 HA :: 4.571 HB1 :: 1.761 HB2 :: 1.761 HB3 :: 1.761 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.136 Ave N Shift Values>> N :: 123.23(3.7) 1.L82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.31 A 0.08 K 0.01 HN Overlap>> 1.T100 1.T100 C Shift Assignments>> CA :: 55.210 CB :: 41.457 CD1 :: 25.073 CD2 :: 22.196 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.747 HA :: 4.345 HB2 :: 1.684 HB3 :: 1.646 HD11 :: 0.718 HD12 :: 0.718 HD13 :: 0.718 HD21 :: 0.809 HD22 :: 0.809 HD23 :: 0.809 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.773 Ave N Shift Values>> N :: 121.98(4.07) 1.V83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.75 V 0.19 A 0.02 I 0.02 C Shift Assignments>> CA :: 58.502 CB :: 35.229 CG1 :: 22.085 CG2 :: 18.951 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.141 HA :: 4.496 HB :: 2.138 HG11 :: 0.834 HG12 :: 0.834 HG13 :: 0.834 HG21 :: 0.537 HG22 :: 0.537 HG23 :: 0.537 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 108.169 Ave N Shift Values>> N :: 121.02(4.96) 1.N84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.19 C 0.14 N 0.13 K 0.06 R 0.05 F 0.03 G 0.02 Y 0.02 C Shift Assignments>> CA :: 51.248 CB :: 41.989 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 9.076 HA :: 4.887 HB2 :: 2.662 HB3 :: 2.540 HD21 :: 7.963 HD22 :: 6.907 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.502 ND2 :: 115.564 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.I85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> CA :: 63.873 CB :: 37.146 CG1 :: 28.970 CG2 :: 17.200 CD1 :: 13.069 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.404 HA :: 3.393 HB :: 1.660 HG12 :: 1.581 HG13 :: 0.881 HG21 :: 0.821 HG22 :: 0.821 HG23 :: 0.821 HD11 :: 0.902 HD12 :: 0.902 HD13 :: 0.902 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.409 Ave N Shift Values>> N :: 121.6(4.72) 1.G86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.62 L 0.15 C 0.09 R 0.09 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.869 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.239 HA2 :: 4.401 HA3 :: 3.411 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.321 Ave N Shift Values>> N :: 109.91(4.29) 1.D87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 L 0.17 C 0.12 F 0.11 K 0.1 Y 0.1 N 0.09 R 0.01 HN Overlap>> 1.D21 1.D21 C Shift Assignments>> CA :: 54.886 CB :: 40.771 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.968 HA :: 4.607 HB2 :: 2.805 HB3 :: 2.474 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.490 Ave N Shift Values>> N :: 120.73(4.2) 1.Y88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.25 C 0.2 I 0.1 D 0.05 L 0.04 E 0.02 N 0.02 C Shift Assignments>> CA :: 57.826 CB :: 39.243 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.566 HA :: 4.712 HB2 :: 2.840 HB3 :: 2.840 HD1 :: 6.817 HD2 :: 6.817 HE1 :: 6.714 HE2 :: 6.714 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 122.340 Ave N Shift Values>> N :: 120.79(4.69) 1.V89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.75 V 0.19 A 0.03 I 0.01 C Shift Assignments>> CA :: 58.339 CB :: 34.321 CG1 :: 22.506 CG2 :: 18.681 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.951 HA :: 4.578 HB :: 1.723 HG11 :: 0.677 HG12 :: 0.677 HG13 :: 0.677 HG21 :: 0.547 HG22 :: 0.547 HG23 :: 0.547 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.914 Ave N Shift Values>> N :: 121.02(4.96) 1.S90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 56.895 CB :: 64.866 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.777 HA :: 4.750 HB2 :: 3.701 HB3 :: 3.548 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.813 Ave N Shift Values>> N :: 116.3(3.95) 1.A91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.03 C Shift Assignments>> CA :: 53.317 CB :: 18.678 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.712 HA :: 3.515 HB1 :: 1.078 HB2 :: 1.078 HB3 :: 1.078 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 129.870 Ave N Shift Values>> N :: 123.23(3.7) 1.S92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.652 CB :: 62.505 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.170 HA :: 3.817 HB2 :: 3.992 HB3 :: 3.992 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 113.294 Ave N Shift Values>> N :: 116.3(3.95) 1.T93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> CA :: 64.378 CB :: 70.948 CG2 :: 20.586 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.816 HA :: 4.402 HB :: 3.741 HG21 :: 1.108 HG22 :: 1.108 HG23 :: 1.108 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 113.858 Ave N Shift Values>> N :: 115.7(5.05) 1.T94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> CA :: 65.140 CB :: 70.001 CG2 :: 22.784 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.702 HA :: 3.910 HB :: 3.508 HG21 :: 1.121 HG22 :: 1.121 HG23 :: 1.121 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 119.588 Ave N Shift Values>> N :: 115.7(5.05) 1.E95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.4 I 0.1 K 0.06 Q 0.01 C Shift Assignments>> CA :: 56.613 CB :: 29.600 CG :: 37.126 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.407 HA :: 3.801 HB2 :: 1.930 HB3 :: 1.582 HG2 :: 2.440 HG3 :: 1.850 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 124.764 Ave N Shift Values>> N :: 120.68(3.68) 1.L96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.29 R 0.1 G 0.08 C Shift Assignments>> CA :: 56.927 CB :: 43.310 CG :: 26.454 CD1 :: 26.299 CD2 :: 23.718 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.750 HA :: 4.260 HB2 :: 1.552 HB3 :: 1.085 HG :: 1.658 HD11 :: 0.257 HD12 :: 0.257 HD13 :: 0.257 HD21 :: 0.248 HD22 :: 0.248 HD23 :: 0.248 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 120.035 Ave N Shift Values>> N :: 121.98(4.07) 1.V97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> CA :: 61.291 CB :: 31.577 CG1 :: 22.499 CG2 :: 19.831 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.053 HA :: 4.345 HB :: 2.791 HG11 :: 0.919 HG12 :: 0.919 HG13 :: 0.919 HG21 :: 0.570 HG22 :: 0.570 HG23 :: 0.570 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 112.365 Ave N Shift Values>> N :: 121.02(4.96) 1.R98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 R 0.3 K 0.23 G 0.08 C Shift Assignments>> CA :: 55.195 CB :: 32.818 CG :: 28.326 CD :: 43.394 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.980 HA :: 5.267 HB2 :: 1.698 HB3 :: 1.604 HG2 :: 1.466 HG3 :: 1.313 HD2 :: 3.121 HD3 :: 3.078 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 127.477 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.V99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 C 0.4 K 0.01 C Shift Assignments>> CA :: 60.968 CB :: 34.186 CG1 :: 21.635 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.887 HA :: 4.556 HB :: 1.645 HG11 :: 0.538 HG12 :: 0.538 HG13 :: 0.538 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 122.826 Ave N Shift Values>> N :: 121.02(4.96) 1.T100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 HN Overlap>> 1.L82 1.L82 C Shift Assignments>> CA :: 61.080 CB :: 70.669 CG2 :: 21.231 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.833 HA :: 4.559 HB :: 3.997 HG21 :: 1.191 HG22 :: 1.191 HG23 :: 1.191 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 121.816 Ave N Shift Values>> N :: 115.7(5.05) 1.N101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.34 C 0.19 D 0.15 Y 0.12 F 0.09 E 0.03 L 0.03 I 0.01 HN Overlap>> 1.K39 1.K39 C Shift Assignments>> CA :: 54.238 CB :: 38.470 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.153 HA :: 4.518 HB2 :: 2.414 HB3 :: 2.394 HD21 :: 7.096 HD22 :: 6.327 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 122.733 ND2 :: 112.034 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.28 R 0.1 G 0.02 A 0.01 HN Overlap>> 1.D59 1.D59 1.K39 1.K39 C Shift Assignments>> CA :: 55.449 CB :: 42.549 CG :: 27.241 CD1 :: 25.060 CD2 :: 23.698 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.160 HA :: 4.245 HB2 :: 1.468 HB3 :: 1.468 HG :: 1.480 HD11 :: 0.791 HD12 :: 0.791 HD13 :: 0.791 HD21 :: 0.753 HD22 :: 0.753 HD23 :: 0.753 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.544 Ave N Shift Values>> N :: 121.98(4.07) 1.N103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 D 0.19 C 0.15 Y 0.03 F 0.03 L 0.02 HN Overlap>> 1.N42 1.K22 1.N42 1.K22 C Shift Assignments>> CA :: 51.316 CB :: 39.049 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.405 HA :: 4.867 HB2 :: 2.727 HB3 :: 2.578 HD21 :: 7.574 HD22 :: 6.862 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 120.174 ND2 :: 113.070 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.P104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> CA :: 63.559 CB :: 32.102 CG :: 27.306 CD :: 50.760 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.230 HB2 :: 2.074 HB3 :: 1.655 HG2 :: 1.880 HG3 :: 1.883 HD2 :: 3.690 HD3 :: 3.609 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.I105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.7 C 0.29 HN Overlap>> 1.I31 1.I31 C Shift Assignments>> CA :: 61.348 CB :: 38.569 CG1 :: 27.219 CG2 :: 17.460 CD1 :: 13.063 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.886 HA :: 3.941 HB :: 1.603 HG12 :: 1.174 HG13 :: 0.945 HG21 :: 0.641 HG22 :: 0.641 HG23 :: 0.641 HD11 :: 0.669 HD12 :: 0.669 HD13 :: 0.669 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.390 Ave N Shift Values>> N :: 121.6(4.72) 1.Y106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.23 C 0.22 I 0.08 D 0.06 E 0.04 L 0.03 N 0.03 C Shift Assignments>> CA :: 57.370 CB :: 38.889 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 7.961 HA :: 4.536 HB2 :: 2.990 HB3 :: 2.753 HD1 :: 6.979 HD2 :: 6.979 HE1 :: 6.678 HE2 :: 6.678 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 123.172 Ave N Shift Values>> N :: 120.79(4.69) 1.A107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.03 C Shift Assignments>> CA :: 52.724 CB :: 19.133 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.128 HA :: 4.217 HB1 :: 1.286 HB2 :: 1.286 HB3 :: 1.286 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.520 Ave N Shift Values>> N :: 123.23(3.7) 1.D108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.19 K 0.13 C 0.1 N 0.08 F 0.08 Y 0.07 R 0.03 C Shift Assignments>> CA :: 54.342 CB :: 41.240 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.147 HA :: 4.511 HB2 :: 2.635 HB3 :: 2.553 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 119.219 Ave N Shift Values>> N :: 120.73(4.2) 1.G109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> CA :: 45.692 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.313 HA2 :: 3.946 HA3 :: 3.848 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.478 Ave N Shift Values>> N :: 109.91(4.29) 1.S110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S51 1.S44 1.S51 1.S44 C Shift Assignments>> CA :: 59.296 CB :: 63.825 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.175 HA :: 4.286 HB2 :: 3.824 HB3 :: 3.724 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.660 Ave N Shift Values>> N :: 116.3(3.95) 1.H111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.19 R 0.19 C 0.16 E 0.16 Q 0.15 K 0.09 I 0.01 V 0.01 C Shift Assignments>> CA :: 56.109 CB :: 30.580 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> HA :: 4.527 HB2 :: 3.053 HB3 :: 2.966 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) 1.H112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.19 E 0.18 C 0.17 H 0.16 Q 0.12 K 0.1 V 0.02 I 0.02 C Shift Assignments>> CA :: 57.411 CB :: 30.756 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> HA :: 4.535 HB2 :: 3.104 HB3 :: 2.966 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) 1.H113 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H114 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H115 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H116 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.A2G7 Overall Status: Residue type A2G not supported. 2.A2G3 Overall Status: Residue type A2G not supported. 2.A2G5 Overall Status: Residue type A2G not supported. 2.A2G4 Overall Status: Residue type A2G not supported. 2.A2G2 Overall Status: Residue type A2G not supported. 2.X1 Overall Status: Residue type X not supported. 2.BGC6 Overall Status: Residue type BGC not supported. ########################################################################### Overall Results: #Consistent: 115 #Clerical: 0 #Suspicious: 0 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 112 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 4 Shift Relative Order (SRO) Results: #Consistent: 116 #Suspicious: 0 C Shift Results: #Consistent: 338 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 766 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 116 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.N42 ND2 = 130.750(A), Expected = 112.83, Std = 2.6000, ChiSquare = 5.4894e-12