Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.4 R 0.13 C Shift Assignments>> C :: 175.757 CA :: 56.616 CB :: 32.516 CG :: 24.502 CD :: 28.787 CE :: 41.842 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.478 HA :: 4.218 HB2 :: 2.065 HB3 :: 2.065 HG2 :: 1.403 HG3 :: 1.403 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.928 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.753 CA :: 45.145 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.361 HA2 :: 3.867 HA3 :: 3.865 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.803 Ave N Shift Values>> N :: 109.67(3.87) 1.D5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.22 N 0.15 F 0.11 K 0.07 C 0.06 C Shift Assignments>> C :: 176.172 CA :: 54.232 CB :: 40.862 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.129 HA :: 4.510 HB2 :: 2.575 HB3 :: 2.575 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.306 Ave N Shift Values>> N :: 120.65(3.86) 1.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 C 0.28 A 0.02 R 0.01 HN Overlap>> 1.K27 1.K27 C Shift Assignments>> C :: 177.370 CA :: 55.310 CB :: 42.036 CG :: 26.801 CD1 :: 24.748 CD2 :: 23.354 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.138 HA :: 4.215 HB2 :: 1.538 HB3 :: 1.459 HG :: 1.538 HD11 :: 0.795 HD12 :: 0.795 HD13 :: 0.795 HD21 :: 0.725 HD22 :: 0.725 HD23 :: 0.725 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.978 Ave N Shift Values>> N :: 121.86(3.9) 1.V7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.68 C 0.31 C Shift Assignments>> C :: 176.011 CA :: 62.491 CB :: 32.390 CG1 :: 21.022 CG2 :: 20.890 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.970 HA :: 3.971 HB :: 1.963 HG11 :: 0.816 HG12 :: 0.816 HG13 :: 0.816 HG21 :: 0.816 HG22 :: 0.816 HG23 :: 0.816 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.206 Ave N Shift Values>> N :: 121.14(4.54) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.341 CA :: 58.218 CB :: 63.454 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.141 HA :: 4.285 HB2 :: 3.640 HB3 :: 3.640 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.356 Ave N Shift Values>> N :: 116.28(3.52) 1.F9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.4 C 0.2 D 0.11 I 0.11 L 0.1 N 0.03 C Shift Assignments>> C :: 174.951 CA :: 57.500 CB :: 39.621 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.972 HA :: 4.522 HB2 :: 2.981 HB3 :: 2.981 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.749 Ave N Shift Values>> N :: 120.45(4.18) 1.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.5 C 0.35 K 0.07 G 0.05 C Shift Assignments>> C :: 175.757 CA :: 55.600 CB :: 30.884 CG :: 26.801 CD :: 43.157 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.037 HA :: 4.241 HB2 :: 1.684 HB3 :: 1.625 HG2 :: 1.467 HG3 :: 1.467 HD2 :: 3.079 HD3 :: 3.079 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.759 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 C 0.33 C Shift Assignments>> C :: 175.550 CA :: 61.103 CB :: 38.668 CG1 :: 27.483 CG2 :: 17.349 CD1 :: 13.049 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.202 HA :: 4.006 HB :: 1.701 HG12 :: 1.417 HG13 :: 1.417 HG21 :: 0.779 HG22 :: 0.779 HG23 :: 0.779 HD11 :: 0.749 HD12 :: 0.749 HD13 :: 0.749 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.646 Ave N Shift Values>> N :: 121.46(4.28) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.24 N 0.11 K 0.11 F 0.09 C 0.05 R 0.01 C Shift Assignments>> C :: 176.264 CA :: 53.997 CB :: 41.259 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.305 HA :: 4.551 HB2 :: 2.633 HB3 :: 2.633 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 124.205 Ave N Shift Values>> N :: 120.65(3.86) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.34 K 0.08 I 0.06 Q 0.05 M 0.04 C Shift Assignments>> C :: 177.370 CA :: 57.516 CB :: 29.692 CG :: 36.321 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.525 HA :: 4.090 HB2 :: 1.933 HB3 :: 1.933 HG2 :: 2.202 HG3 :: 2.202 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.972 Ave N Shift Values>> N :: 120.67(3.48) 1.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.734 CA :: 59.734 CB :: 63.291 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.359 HA :: 4.254 HB2 :: 3.843 HB3 :: 3.843 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.143 Ave N Shift Values>> N :: 116.28(3.52) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 174.605 CA :: 45.719 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.322 HA2 :: 3.855 HA3 :: 3.833 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.975 Ave N Shift Values>> N :: 109.67(3.87) 1.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.39 K 0.09 G 0.03 C Shift Assignments>> C :: 176.978 CA :: 56.837 CB :: 30.257 CG :: 26.736 CD :: 42.960 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.030 HA :: 4.111 HB2 :: 1.775 HB3 :: 1.775 HG2 :: 1.546 HG3 :: 1.546 HD2 :: 3.029 HD3 :: 3.029 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.699 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 M 0.22 C 0.01 HN Overlap>> 1.R24 1.R24 C Shift Assignments>> C :: 178.199 CA :: 53.247 CB :: 18.548 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.233 HA :: 4.162 HB1 :: 1.319 HB2 :: 1.319 HB3 :: 1.319 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.518 Ave N Shift Values>> N :: 123.23(3.54) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.2 C 0.01 C Shift Assignments>> C :: 178.782 CA :: 53.265 CB :: 18.687 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.037 HA :: 4.162 HB1 :: 1.384 HB2 :: 1.384 HB3 :: 1.384 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.338 Ave N Shift Values>> N :: 123.23(3.54) 1.C19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 D 0.19 L 0.19 C 0.12 K 0.09 I 0.04 N 0.04 HN Overlap>> 1.F53 1.F53 C Shift Assignments>> C :: 175.665 CA :: 56.802 CB :: 40.569 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.287 HA :: 4.347 HB2 :: 3.027 HB3 :: 3.027 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 116.943 Ave N Shift Values>> N :: 120.17(4.64) 1.V20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 C Shift Assignments>> C :: 176.011 CA :: 63.291 CB :: 31.951 CG1 :: 20.472 CG2 :: 20.627 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.590 HA :: 3.977 HB :: 2.074 HG11 :: 0.892 HG12 :: 0.892 HG13 :: 0.892 HG21 :: 0.892 HG22 :: 0.892 HG23 :: 0.892 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.569 Ave N Shift Values>> N :: 121.14(4.54) 1.N21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.58 D 0.14 C 0.12 F 0.07 L 0.03 E 0.01 M 0.01 C Shift Assignments>> C :: 174.721 CA :: 53.292 CB :: 38.374 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.040 HA :: 4.630 HB2 :: 2.885 HB3 :: 2.729 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.250 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 M 0.09 C 0.02 C Shift Assignments>> C :: 177.554 CA :: 52.737 CB :: 19.379 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.777 HA :: 4.225 HB1 :: 1.296 HB2 :: 1.296 HB3 :: 1.296 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.892 Ave N Shift Values>> N :: 123.23(3.54) 1.V23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.68 C 0.31 C Shift Assignments>> C :: 176.287 CA :: 62.510 CB :: 32.078 CG1 :: 20.824 CG2 :: 20.824 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.087 HA :: 4.037 HB :: 2.094 HG11 :: 0.923 HG12 :: 0.923 HG13 :: 0.923 HG21 :: 0.923 HG22 :: 0.923 HG23 :: 0.923 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.713 Ave N Shift Values>> N :: 121.14(4.54) 1.R24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.38 K 0.06 G 0.05 HN Overlap>> 1.A17 1.A17 C Shift Assignments>> C :: 175.780 CA :: 56.108 CB :: 30.884 CG :: 27.064 CD :: 43.223 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.204 HA :: 4.258 HB2 :: 1.788 HB3 :: 1.599 HG2 :: 1.523 HG3 :: 1.523 HD2 :: 3.118 HD3 :: 3.118 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.583 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.Q25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.27 C 0.23 M 0.07 E 0.06 R 0.02 C Shift Assignments>> C :: 175.481 CA :: 55.454 CB :: 29.509 CG :: 33.764 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.076 HA :: 4.223 HB2 :: 1.854 HB3 :: 1.854 HG2 :: 2.238 HG3 :: 2.238 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.523 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.39 R 0.08 C Shift Assignments>> C :: 175.942 CA :: 55.868 CB :: 33.355 CG :: 24.699 CD :: 28.903 CE :: 41.844 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.449 HA :: 4.264 HB2 :: 1.499 HB3 :: 1.499 HG2 :: 1.160 HG3 :: 1.160 HD2 :: 1.314 HD3 :: 1.314 HE2 :: 2.861 HE3 :: 2.861 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.587 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K27 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.53 C 0.36 R 0.05 G 0.02 A 0.01 HN Overlap>> 1.L6 1.L6 C Shift Assignments>> C :: 173.730 CA :: 53.242 CB :: 34.920 CG :: 24.392 CD :: 28.461 CE :: 42.296 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.218 HA :: 4.248 HB2 :: 1.026 HB3 :: 0.174(S) HG2 :: 1.026 HG3 :: 1.026 HD2 :: 1.477 HD3 :: 1.477 HE2 :: 2.960 HE3 :: 2.802 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.925 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 G 0.24 R 0.22 K 0.05 C Shift Assignments>> C :: 175.757 CA :: 54.483 CB :: 34.261 CG :: 27.685 CD :: 43.830 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.751 HA :: 5.494 HB2 :: 1.604 HB3 :: 1.604 HG2 :: 1.559 HG3 :: 1.559 HD2 :: 3.008 HD3 :: 2.916 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 116.146 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.A29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.17 A 0.14 K 0.08 P 0.01 C Shift Assignments>> C :: 175.158 CA :: 51.239 CB :: 23.569 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.955 HA :: 4.885 HB1 :: 1.562 HB2 :: 1.562 HB3 :: 1.562 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.210 Ave N Shift Values>> N :: 123.23(3.54) 1.T30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.59 C 0.39 C Shift Assignments>> C :: 175.320 CA :: 59.314 CB :: 71.779 CG2 :: 22.335 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.318 HA :: 5.494 HB :: 3.930 HG21 :: 1.187 HG22 :: 1.187 HG23 :: 1.187 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 107.963 Ave N Shift Values>> N :: 115.42(4.75) 1.V31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.74 C 0.25 C Shift Assignments>> C :: 176.149 CA :: 63.307 CB :: 32.607 CG1 :: 22.530 CG2 :: 21.162 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.781 HA :: 3.901 HB :: 2.202 HG11 :: 0.845 HG12 :: 0.845 HG13 :: 0.845 HG21 :: 0.761 HG22 :: 0.761 HG23 :: 0.761 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.125 Ave N Shift Values>> N :: 121.14(4.54) 1.D32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.33 L 0.31 G 0.13 F 0.06 C 0.06 D 0.05 K 0.02 C Shift Assignments>> C :: 174.836 CA :: 56.379 CB :: 43.896 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 9.611 HA :: 4.596 HB2 :: 2.485 HB3 :: 2.271 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 131.388 Ave N Shift Values>> N :: 120.65(3.86) 1.S33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.495 CA :: 56.958 CB :: 64.499 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.641 HA :: 4.432 HB2 :: 3.877 HB3 :: 3.550 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 107.270 Ave N Shift Values>> N :: 116.28(3.52) 1.I34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.36 C Shift Assignments>> C :: 175.020 CA :: 60.567 CB :: 40.576 CG1 :: 27.327 CG2 :: 17.145 CD1 :: 13.331 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.521 HA :: 4.433 HB :: 1.661 HG12 :: 1.328 HG13 :: 1.279 HG21 :: 0.728 HG22 :: 0.728 HG23 :: 0.728 HD11 :: 0.667 HD12 :: 0.667 HD13 :: 0.667 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 120.212 Ave N Shift Values>> N :: 121.46(4.28) 1.K35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.59 C 0.32 R 0.06 C Shift Assignments>> C :: 175.757 CA :: 54.285 CB :: 33.610 CG :: 24.371 CD :: 29.100 CE :: 41.975 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.067 HA :: 4.520 HB2 :: 1.688 HB3 :: 1.688 HG2 :: 1.259 HG3 :: 1.259 HD2 :: 1.520 HD3 :: 1.520 HE2 :: 2.861 HE3 :: 2.861 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 128.516 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.05 C Shift Assignments>> C :: 174.122 CA :: 46.774 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.574 HA2 :: 3.966 HA3 :: 3.503 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.934 Ave N Shift Values>> N :: 109.67(3.87) 1.Q37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 K 0.28 C 0.22 R 0.07 E 0.04 M 0.04 C Shift Assignments>> C :: 173.108 CA :: 55.434 CB :: 28.586 CG :: 33.699 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.627 HA :: 3.958 HB2 :: 1.862 HB3 :: 1.500 HG2 :: 2.129 HG3 :: 2.129 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 123.643 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.F38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 K 0.2 D 0.18 R 0.15 F 0.09 C 0.05 N 0.01 C Shift Assignments>> C :: 172.716 CA :: 55.416 CB :: 42.299 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.492 HA :: 4.800 HB2 :: 2.646 HB3 :: 2.364 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 116.682 Ave N Shift Values>> N :: 120.45(4.18) 1.G39 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.39 L 0.3 G 0.1 D 0.05 F 0.05 C 0.03 K 0.02 C Shift Assignments>> C :: 170.343 CA :: 43.548 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.949 HA2 :: 4.136 HA3 :: 2.485(S) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.075 Ave N Shift Values>> N :: 109.67(3.87) 1.F40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.27 L 0.23 F 0.16 D 0.13 R 0.08 C 0.07 I 0.01 N 0.01 C Shift Assignments>> C :: 175.965 CA :: 56.755 CB :: 41.814 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.406 HA :: 5.122 HB2 :: 2.818 HB3 :: 2.818 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 115.029 Ave N Shift Values>> N :: 120.45(4.18) 1.L41 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.48 L 0.38 C 0.11 A 0.01 C Shift Assignments>> C :: 176.794 CA :: 53.237 CB :: 45.000 CG :: 26.407 CD1 :: 24.884 CD2 :: 24.019 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.281 HA :: 4.746 HB2 :: 1.684 HB3 :: 0.922 HG :: 1.408 HD11 :: 0.300 HD12 :: 0.300 HD13 :: 0.300 HD21 :: -0.534(S) HD22 :: -0.534(S) HD23 :: -0.534(S) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.651 Ave N Shift Values>> N :: 121.86(3.9) 1.N42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 C 0.23 M 0.12 E 0.11 F 0.03 K 0.02 D 0.01 Q 0.01 C Shift Assignments>> C :: 174.306 CA :: 52.948 CB :: 36.415 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.956 HA :: 4.919 HB2 :: 2.753 HB3 :: 2.753 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.262 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 F 0.24 L 0.15 C 0.1 R 0.09 D 0.05 I 0.04 C Shift Assignments>> C :: 172.739 CA :: 58.367 CB :: 41.861 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.175 HA :: 4.425 HB2 :: 2.819 HB3 :: 2.530 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 124.680 Ave N Shift Values>> N :: 120.45(4.18) 1.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.31 M 0.21 Q 0.07 K 0.03 C Shift Assignments>> C :: 175.757 CA :: 55.326 CB :: 30.942 CG :: 35.984 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.960 HA :: 4.727 HB2 :: 1.691 HB3 :: 1.691 HG2 :: 1.982 HG3 :: 1.982 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 126.881 Ave N Shift Values>> N :: 120.67(3.48) 1.V45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 C 0.37 C Shift Assignments>> C :: 175.757 CA :: 61.779 CB :: 32.485 CG1 :: 22.393 CG2 :: 20.881 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.656 HA :: 4.187 HB :: 2.196 HG11 :: 0.988 HG12 :: 0.988 HG13 :: 0.988 HG21 :: 0.988 HG22 :: 0.988 HG23 :: 0.988 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.206 Ave N Shift Values>> N :: 121.14(4.54) 1.E46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.34 M 0.07 K 0.07 Q 0.05 I 0.03 C Shift Assignments>> C :: 175.688 CA :: 56.497 CB :: 30.006 CG :: 36.406 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.512 HA :: 4.176 HB2 :: 1.965 HB3 :: 1.965 HG2 :: 2.304 HG3 :: 2.304 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.523 Ave N Shift Values>> N :: 120.67(3.48) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 F 0.19 L 0.19 N 0.13 C 0.1 K 0.03 I 0.01 C Shift Assignments>> C :: 176.748 CA :: 55.387 CB :: 40.269 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.479 HA :: 4.246 HB2 :: 2.629 HB3 :: 2.629 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.244 Ave N Shift Values>> N :: 120.65(3.86) 1.G48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 173.960 CA :: 45.713 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.440 HA2 :: 4.020 HA3 :: 3.638 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.103 Ave N Shift Values>> N :: 109.67(3.87) 1.K49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.55 C 0.32 R 0.1 HN Overlap>> 1.V63 1.V63 C Shift Assignments>> C :: 175.550 CA :: 54.754 CB :: 33.143 CG :: 24.699 CD :: 28.838 CE :: 41.958 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.830 HA :: 4.455 HB2 :: 1.767 HB3 :: 1.767 HG2 :: 1.338 HG3 :: 1.338 HD2 :: 1.646 HD3 :: 1.646 HE2 :: 2.922 HE3 :: 2.933 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.582 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 R 0.31 K 0.31 G 0.01 C Shift Assignments>> C :: 177.140 CA :: 56.546 CB :: 32.775 CG :: 26.539 CD :: 29.035 CE :: 42.435 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.251 HA :: 4.539 HB2 :: 2.480 HB3 :: 2.480 HG2 :: 1.407 HG3 :: 1.407 HD2 :: 1.526 HD3 :: 1.526 HE2 :: 2.891 HE3 :: 2.891 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.145 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 L 0.38 G 0.17 R 0.02 A 0.01 C Shift Assignments>> C :: 174.329 CA :: 55.745 CB :: 43.890 CG :: 28.575 CD1 :: 23.911 CD2 :: 23.496 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.370 HA :: 4.293 HB2 :: 1.572 HB3 :: 1.694 HG :: 1.600 HD11 :: 0.823 HD12 :: 0.823 HD13 :: 0.823 HD21 :: 0.727 HD22 :: 0.727 HD23 :: 0.727 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.460 Ave N Shift Values>> N :: 121.86(3.9) 1.F52 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.27 D 0.24 K 0.2 F 0.1 R 0.07 C 0.05 N 0.03 C Shift Assignments>> C :: 174.135 CA :: 55.137 CB :: 41.818 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.702 HA :: 5.205 HB2 :: 2.923 HB3 :: 1.540(S) Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 124.566 Ave N Shift Values>> N :: 120.45(4.18) 1.F53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 D 0.21 K 0.17 R 0.14 F 0.07 C 0.04 N 0.02 HN Overlap>> 1.C19 1.C19 1.F73 1.F73 C Shift Assignments>> CA :: 54.870 CB :: 42.345 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.189 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 116.943 Ave N Shift Values>> N :: 120.45(4.18) 1.H54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 M 0.18 C 0.18 Q 0.11 R 0.11 H 0.1 E 0.06 V 0.02 C Shift Assignments>> C :: 177.669 CA :: 56.829 CB :: 32.618 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 9.136 HA :: 4.445 HB2 :: 2.957 HB3 :: 2.957 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 122.112 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.M55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Q 0.23 M 0.22 K 0.22 R 0.01 E 0.01 C Shift Assignments>> C :: 178.511 CA :: 56.354 CB :: 30.315 CG :: 32.590 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.262 HA :: 4.379 HB2 :: 1.844 HB3 :: 1.651 HG2 :: 2.576 HG3 :: 2.576 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 125.747 Ave N Shift Values>> N :: 120.09(3.57) 1.S56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.788 CA :: 60.821 CB :: 62.301 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.624 HA :: 4.256 HB2 :: 4.025 HB3 :: 4.025 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.703 Ave N Shift Values>> N :: 116.28(3.52) 1.E57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.43 C 0.34 K 0.07 M 0.06 Q 0.04 I 0.03 C Shift Assignments>> C :: 176.771 CA :: 56.117 CB :: 29.845 CG :: 36.499 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.321 HA :: 4.432 HB2 :: 2.531 HB3 :: 2.168 HG2 :: 2.870 HG3 :: 2.870 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.665 Ave N Shift Values>> N :: 120.67(3.48) 1.V58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 176.155 CA :: 62.655 CB :: 31.276 CG1 :: 23.498 CG2 :: 21.218 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.546 HA :: 4.283 HB :: 2.133 HG11 :: 0.961 HG12 :: 0.961 HG13 :: 0.961 HG21 :: 0.814 HG22 :: 0.814 HG23 :: 0.814 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.275 Ave N Shift Values>> N :: 121.14(4.54) 1.Q59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.23 C 0.22 M 0.11 E 0.06 R 0.01 C Shift Assignments>> C :: 175.734 CA :: 54.916 CB :: 29.806 CG :: 33.809 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.919 HA :: 4.267 HB2 :: 2.042 HB3 :: 1.829 HG2 :: 2.248 HG3 :: 2.248 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 127.958 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 L 0.17 R 0.05 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 173.730 CA :: 44.844 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.361 HA2 :: 4.098 HA3 :: 3.676 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.673 Ave N Shift Values>> N :: 109.67(3.87) 1.N61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.62 D 0.13 C 0.11 F 0.06 L 0.03 M 0.01 E 0.01 C Shift Assignments>> C :: 176.126 CA :: 52.956 CB :: 38.321 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.445 HA :: 4.660 HB2 :: 2.794 HB3 :: 2.794 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 118.887 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T62 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>> C :: 174.674 CA :: 63.005 CB :: 68.831 CG2 :: 21.868 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.259 HA :: 4.199 HB :: 4.176 HG21 :: 1.128 HG22 :: 1.128 HG23 :: 1.128 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.975 Ave N Shift Values>> N :: 115.42(4.75) 1.V63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.66 C 0.33 HN Overlap>> 1.K49 1.K49 C Shift Assignments>> C :: 175.135 CA :: 62.282 CB :: 32.150 CG1 :: 20.744 CG2 :: 20.744 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.736 HA :: 3.940 HB :: 2.015 HG11 :: 0.864 HG12 :: 0.864 HG13 :: 0.864 HG21 :: 0.864 HG22 :: 0.864 HG23 :: 0.864 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.617 Ave N Shift Values>> N :: 121.14(4.54) 1.A64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 M 0.05 C 0.01 C Shift Assignments>> C :: 175.550 CA :: 51.310 CB :: 19.227 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.775 HA :: 4.269 HB1 :: 1.219 HB2 :: 1.219 HB3 :: 1.219 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.522 Ave N Shift Values>> N :: 123.23(3.54) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 G 0.23 C 0.18 R 0.05 C Shift Assignments>> C :: 174.605 CA :: 53.733 CB :: 44.046 CG :: 26.941 CD1 :: 25.165 CD2 :: 25.754 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.599 HA :: 4.479 HB2 :: 1.327 HB3 :: 1.397 HG :: 1.438 HD11 :: 0.721 HD12 :: 0.721 HD13 :: 0.721 HD21 :: 0.721 HD22 :: 0.721 HD23 :: 0.721 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.209 Ave N Shift Values>> N :: 121.86(3.9) 1.H66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.21 C 0.19 R 0.17 Q 0.13 M 0.12 E 0.06 K 0.05 P 0.02 C Shift Assignments>> CA :: 52.583 CB :: 30.298 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 9.039 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 121.581 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.P67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.65 C 0.34 C Shift Assignments>> C :: 176.955 CA :: 63.844 CB :: 31.046 CG :: 29.014 CD :: 50.753 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 3.901 HB2 :: 2.213 HB3 :: 1.790 HG2 :: 1.614 HG3 :: 1.614 HD2 :: 3.535 HD3 :: 3.738 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.G68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 L 0.21 R 0.08 C 0.04 F 0.02 D 0.01 C Shift Assignments>> C :: 174.352 CA :: 44.663 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.466 HA2 :: 4.487 HA3 :: 3.643 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.140 Ave N Shift Values>> N :: 109.67(3.87) 1.D69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.25 K 0.16 F 0.13 C 0.06 N 0.06 R 0.02 C Shift Assignments>> C :: 175.366 CA :: 55.279 CB :: 41.243 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.965 HA :: 4.621 HB2 :: 2.762 HB3 :: 2.555 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.585 Ave N Shift Values>> N :: 120.65(3.86) 1.T70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 173.578 CA :: 63.315 CB :: 69.123 CG2 :: 21.403 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.127 HA :: 4.567 HB :: 3.946 HG21 :: 1.035 HG22 :: 1.035 HG23 :: 1.035 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.713 Ave N Shift Values>> N :: 115.42(4.75) 1.V71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 V 0.14 A 0.08 C Shift Assignments>> C :: 173.914 CA :: 57.385 CB :: 35.207 CG1 :: 22.115 CG2 :: 19.557 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.947 HA :: 5.326 HB :: 1.829 HG11 :: 0.447 HG12 :: 0.447 HG13 :: 0.447 HG21 :: 0.447 HG22 :: 0.447 HG23 :: 0.447 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.774 Ave N Shift Values>> N :: 121.14(4.54) 1.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 M 0.1 E 0.03 C Shift Assignments>> C :: 175.314 CA :: 53.430 CB :: 33.614 CG :: 38.060 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.989 HA :: 5.520 HB2 :: 1.820 HB3 :: 1.820 HG2 :: 2.061 HG3 :: 2.138 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.190 Ave N Shift Values>> N :: 120.67(3.48) 1.F73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 D 0.25 L 0.2 C 0.11 N 0.07 K 0.06 I 0.02 HN Overlap>> 1.F53 1.F53 C Shift Assignments>> C :: 172.716 CA :: 56.173 CB :: 40.457 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.206 HA :: 5.060 HB2 :: 2.770 HB3 :: 2.770 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 117.043 Ave N Shift Values>> N :: 120.45(4.18) 1.S74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 172.716 CA :: 56.696 CB :: 65.864 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.606 HA :: 4.874 HB2 :: 3.740 HB3 :: 3.563 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.274 Ave N Shift Values>> N :: 116.28(3.52) 1.V75 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>> C :: 175.135 CA :: 61.721 CB :: 33.974 CG1 :: 22.389 CG2 :: 21.481 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.711 HA :: 4.735 HB :: 1.892 HG11 :: 0.882 HG12 :: 0.882 HG13 :: 0.882 HG21 :: 0.913 HG22 :: 0.913 HG23 :: 0.913 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.866 Ave N Shift Values>> N :: 121.14(4.54) 1.V76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 V 0.41 C Shift Assignments>> C :: 174.099 CA :: 59.791 CB :: 35.207 CG1 :: 21.152 CG2 :: 21.156 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.852 HA :: 4.587 HB :: 1.910 HG11 :: 0.814 HG12 :: 0.814 HG13 :: 0.814 HG21 :: 0.814 HG22 :: 0.814 HG23 :: 0.814 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 125.070 Ave N Shift Values>> N :: 121.14(4.54) 1.T77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 173.523 CA :: 61.384 CB :: 70.728 CG2 :: 21.152 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.454 HA :: 4.665 HB :: 3.669 HG21 :: 0.893 HG22 :: 0.893 HG23 :: 0.893 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.640 Ave N Shift Values>> N :: 115.42(4.75) 1.N78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.6 D 0.14 C 0.11 F 0.06 L 0.03 M 0.01 E 0.01 C Shift Assignments>> C :: 175.849 CA :: 52.999 CB :: 38.457 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.665 HA :: 4.545 HB2 :: 3.520 HB3 :: 2.673 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 126.184 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 C 0.27 K 0.26 R 0.07 E 0.06 M 0.02 I 0.01 C Shift Assignments>> CA :: 57.396 CB :: 28.462 CG :: 33.805 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.027 HA :: 4.014 HB2 :: 2.130 HB3 :: 1.955 HG2 :: 2.370 HG3 :: 2.370 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 125.389 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.41 K 0.09 G 0.02 L 0.01 C Shift Assignments>> C :: 177.163 CA :: 57.787 CB :: 29.717 CG :: 27.130 CD :: 42.866 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.382 HA :: 4.131 HB2 :: 1.771 HB3 :: 1.771 HG2 :: 1.586 HG3 :: 1.586 HD2 :: 3.145 HD3 :: 3.145 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 117.598 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.N81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.62 D 0.2 C 0.07 L 0.04 F 0.04 C Shift Assignments>> C :: 176.356 CA :: 51.798 CB :: 39.135 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.358 HA :: 4.752 HB2 :: 3.066 HB3 :: 2.570 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 112.459 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 174.099 CA :: 45.788 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.235 HA2 :: 3.983 HA3 :: 3.681 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.187 Ave N Shift Values>> N :: 109.67(3.87) 1.K83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.38 R 0.11 C Shift Assignments>> C :: 177.439 CA :: 55.949 CB :: 33.080 CG :: 24.963 CD :: 28.853 CE :: 41.974 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.026 HA :: 4.393 HB3 :: 1.770 HG2 :: 1.289 HG3 :: 1.289 HD2 :: 1.583 HD3 :: 1.583 HE2 :: 2.881 HE3 :: 2.881 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.048 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 172.901 CA :: 58.530 CB :: 65.157 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.973 HA :: 5.604 HB2 :: 3.665 HB3 :: 3.665 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 120.847 Ave N Shift Values>> N :: 116.28(3.52) 1.S85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 171.633 CA :: 57.567 CB :: 65.880 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.948 HA :: 4.665 HB2 :: 3.646 HB3 :: 3.646 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.244 Ave N Shift Values>> N :: 116.28(3.52) 1.A86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 C 0.03 L 0.03 C Shift Assignments>> C :: 176.172 CA :: 49.917 CB :: 20.922 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.351 HA :: 5.362 HB1 :: 0.891 HB2 :: 0.891 HB3 :: 0.891 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.769 Ave N Shift Values>> N :: 123.23(3.54) 1.C87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.58 L 0.23 R 0.07 D 0.05 C 0.03 F 0.01 C Shift Assignments>> C :: 172.924 CA :: 53.132 CB :: 44.614 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.969 HA :: 4.919 HB2 :: 3.089 HB3 :: 2.786 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 116.463 Ave N Shift Values>> N :: 120.17(4.64) 1.N88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 C 0.21 E 0.12 M 0.07 F 0.07 D 0.04 K 0.01 L 0.01 C Shift Assignments>> C :: 173.108 CA :: 53.931 CB :: 37.148 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.905 HA :: 4.241 HB2 :: 2.941 HB3 :: 2.651 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.801 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V89 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>> C :: 174.421 CA :: 63.033 CB :: 31.704 CG1 :: 20.589 CG2 :: 20.338 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.723 HA :: 4.185 HB :: 1.456 HG11 :: 0.090 HG12 :: 0.090 HG13 :: 0.090 HG21 :: 0.135 HG22 :: 0.135 HG23 :: 0.135 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.320 Ave N Shift Values>> N :: 121.14(4.54) 1.L90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.56 L 0.26 C 0.14 A 0.01 C Shift Assignments>> C :: 175.366 CA :: 53.242 CB :: 45.963 CG :: 25.816 CD1 :: 24.060 CD2 :: 24.060 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.102 HA :: 4.734 HB2 :: 1.650 HB3 :: 1.246 HG :: 1.303 HD11 :: 0.797 HD12 :: 0.797 HD13 :: 0.797 HD21 :: 0.797 HD22 :: 0.797 HD23 :: 0.797 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 130.209 Ave N Shift Values>> N :: 121.86(3.9) 1.K91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 K 0.38 R 0.19 C Shift Assignments>> C :: 175.780 CA :: 58.059 CB :: 32.985 CG :: 25.619 CD :: 29.865 CE :: 42.161 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.856 HA :: 4.275 HB2 :: 1.708 HB3 :: 1.708 HG2 :: 1.249 HG3 :: 1.249 HD2 :: 1.606 HD3 :: 1.504 HE2 :: 2.869 HE3 :: 2.869 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 126.081 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 I 0.47 C Shift Assignments>> C :: 175.343 CA :: 58.888 CB :: 38.111 CG1 :: 26.539 CG2 :: 17.445 CD1 :: 10.954 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.492 HA :: 4.238 HB :: 1.742 HG12 :: 1.239 HG13 :: 1.026 HG21 :: 0.780 HG22 :: 0.780 HG23 :: 0.780 HD11 :: 0.607 HD12 :: 0.607 HD13 :: 0.607 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 126.085 Ave N Shift Values>> N :: 121.46(4.28) 1.N93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 D 0.26 C 0.08 L 0.08 F 0.08 C Shift Assignments>> C :: 173.707 CA :: 53.127 CB :: 39.413 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.495 HA :: 4.726 HB2 :: 2.728 HB3 :: 2.756 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 122.559 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.26 K 0.24 D 0.19 F 0.12 R 0.08 C 0.06 N 0.02 C Shift Assignments>> CA :: 55.868 CB :: 41.861 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.944 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 126.174 Ave N Shift Values>> N :: 120.65(3.86) ########################################################################### Overall Results: #Consistent: 90 #Clerical: 0 #Suspicious: 4 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 92 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 94 #Suspicious: 0 C Shift Results: #Consistent: 360 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 556 #Duplicate: 0 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 N Shift Results: #Consistent: 91 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K27 HB3 = 0.174(S), Expected = 1.74, Std = 0.2700, ChiSquare = 6.6315e-09 1.G39 HA3 = 2.485(S), Expected = 3.90, Std = 0.3700, ChiSquare = 1.3113e-04 1.L41 HD21 = -0.534(S), Expected = 0.73, Std = 0.2900, ChiSquare = 1.3088e-05 1.L41 HD22 = -0.534(S), Expected = 0.73, Std = 0.2900, ChiSquare = 1.3088e-05 1.L41 HD23 = -0.534(S), Expected = 0.73, Std = 0.2900, ChiSquare = 1.3088e-05 1.F52 HB3 = 1.540(S), Expected = 2.93, Std = 0.4000, ChiSquare = 5.1085e-04