Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.5 I 0.35 A 0.13 C Shift Assignments>> CE :: 16.839 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>> HE1 :: 2.058 HE2 :: 2.058 HE3 :: 2.058 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) 1.K2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.514 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.601 Ave N Shift Values>> N :: 109.67(3.87) 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CG1 :: 21.114 CG2 :: 20.331 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 :: 8.028 HG11 :: 0.926 HG12 :: 0.926 HG13 :: 0.926 HG21 :: 0.915 HG22 :: 0.915 HG23 :: 0.915 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 :: 119.058 Ave N Shift Values>> N :: 121.14(4.54) 1.E6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.576 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 :: 124.028 Ave N Shift Values>> N :: 120.67(3.48) 1.M7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.K52 1.K52 H Shift Assignments>> H :: 8.354 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 :: 121.533 Ave N Shift Values>> N :: 120.09(3.57) 1.S8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.475 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 :: 117.557 Ave N Shift Values>> N :: 116.28(3.52) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.72 C 0.27 HN Overlap>> 1.H36 1.H36 C Shift Assignments>> CA :: 61.957 CB :: 38.522 CG1 :: 27.221 CG2 :: 17.375 CD1 :: 13.129 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 :: 8.169 HG21 :: 0.815 HG22 :: 0.815 HG23 :: 0.815 HD11 :: 0.808 HD12 :: 0.808 HD13 :: 0.808 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 :: 121.943 Ave N Shift Values>> N :: 121.46(4.28) 1.H10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.36 W 0.35 C 0.27 C Shift Assignments>> C :: 174.068 CA :: 56.332 CB :: 29.901 CD2 :: 119.994 CE1 :: 138.311 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 :: 8.570 HA :: 3.821 HD2 :: 6.968 HE1 :: 7.689 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 :: 125.530 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.C13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Q16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.330 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) 1.E17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.422 HA :: 4.329 HB2 :: 2.187 HB3 :: 2.178 HG2 :: 2.322 HG3 :: 2.417 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 :: 119.126 Ave N Shift Values>> N :: 120.67(3.48) 1.Q18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.729 HA :: 4.081 HB2 :: 2.247 HB3 :: 2.233 HG2 :: 2.053 HG3 :: 2.053 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 :: 120.450 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.W19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.58 C 0.41 C Shift Assignments>> C :: 179.400 CA :: 62.361 CB :: 29.938 CD1 :: 128.105 CE3 :: 120.124 CZ2 :: 114.082 CZ3 :: 122.183 CH2 :: 123.991 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.561 HA :: 4.125 HB2 :: 3.351 HB3 :: 3.622 HD1 :: 7.441 HE1 :: 10.133 HE3 :: 7.541 HZ2 :: 7.589 HZ3 :: 6.932 HH2 :: 6.918 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.902 NE1 :: 128.878 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.35 I 0.05 C 0.03 C Shift Assignments>> C :: 180.433 CA :: 55.619 CB :: 18.474 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.828 HA :: 3.815 HB1 :: 1.658 HB2 :: 1.658 HB3 :: 1.658 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.759 Ave N Shift Values>> N :: 123.23(3.54) 1.M21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 M 0.33 I 0.06 A 0.03 C Shift Assignments>> C :: 178.744 CA :: 56.778 CB :: 29.956 CE :: 15.913 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 :: 8.702 HA :: 4.479 HB2 :: 2.032 HG3 :: 2.266 HE1 :: 1.700 HE2 :: 1.700 HE3 :: 1.700 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 :: 117.474 Ave N Shift Values>> N :: 120.09(3.57) 1.Q22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 Q 0.23 K 0.19 R 0.07 E 0.07 I 0.04 HN Overlap>> 1.N45 1.N45 C Shift Assignments>> C :: 180.104 CA :: 58.872 CB :: 27.880 CG :: 34.163 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 :: 8.531 HA :: 4.025 HB2 :: 2.033 HB3 :: 2.170 HG2 :: 2.464 HG3 :: 2.396 HE21 :: 7.454 HE22 :: 6.930 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 :: 119.738 NE2 :: 111.834 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T23 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 :: 177.477 CA :: 66.380 CB :: 67.579 CG2 :: 22.043 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 :: 7.752 HA :: 3.715 HB :: 3.858 HG21 :: 0.636 HG22 :: 0.636 HG23 :: 0.636 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 :: 117.049 Ave N Shift Values>> N :: 115.42(4.75) 1.L24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 L 0.49 C Shift Assignments>> C :: 178.544 CA :: 58.882 CB :: 41.550 CD1 :: 25.518 CD2 :: 22.728 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 :: 7.886 HA :: 3.731 HB3 :: 1.547 HD11 :: 0.467 HD12 :: 0.467 HD13 :: 0.467 HD21 :: 0.513 HD22 :: 0.513 HD23 :: 0.513 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 :: 125.735 Ave N Shift Values>> N :: 121.86(3.9) 1.M25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.41 C 0.36 A 0.21 C Shift Assignments>> C :: 181.465 CA :: 55.604 CB :: 32.071 CG :: 33.049 CE :: 18.321 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 :: 8.619 HA :: 4.717 HB2 :: 2.522 HB3 :: 2.621 HG2 :: 2.078 HG3 :: 2.012 HE1 :: 1.832 HE2 :: 1.832 HE3 :: 1.832 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 :: 118.622 Ave N Shift Values>> N :: 120.09(3.57) 1.G26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 174.662 CA :: 46.788 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.953 HA2 :: 3.759 HA3 :: 3.912 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.755 Ave N Shift Values>> N :: 109.67(3.87) 1.S27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.612 CA :: 58.309 CB :: 64.423 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.335 HA :: 4.422 HB2 :: 3.795 HB3 :: 3.779 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 :: 109.977 Ave N Shift Values>> N :: 116.28(3.52) 1.G28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 R 0.01 C Shift Assignments>> C :: 174.029 CA :: 45.371 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.536 HA2 :: 3.839 HA3 :: 4.114 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.105 Ave N Shift Values>> N :: 109.67(3.87) 1.V29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.63 C 0.36 C Shift Assignments>> C :: 177.149 CA :: 66.474 CB :: 32.694 CG1 :: 24.841 CG2 :: 21.971 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 :: 7.738 HA :: 4.720 HB :: 1.909 HG11 :: 0.871 HG12 :: 0.871 HG13 :: 0.871 HG21 :: 0.852 HG22 :: 0.852 HG23 :: 0.852 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 :: 121.444 Ave N Shift Values>> N :: 121.14(4.54) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 A 0.28 G 0.26 C 0.14 C Shift Assignments>> C :: 174.427 CA :: 52.231 CB :: 43.525 CD1 :: 22.250 CD2 :: 25.458 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 :: 7.090 HA :: 5.349 HB2 :: 1.270 HB3 :: 1.297 HD11 :: 1.045 HD12 :: 1.045 HD13 :: 1.045 HD21 :: 0.994 HD22 :: 0.994 HD23 :: 0.994 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 :: 115.594 Ave N Shift Values>> N :: 121.86(3.9) 1.A31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.57 L 0.29 C 0.11 C Shift Assignments>> C :: 175.130 CA :: 50.963 CB :: 22.314 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.981 HA :: 4.539 HB1 :: 1.275 HB2 :: 1.275 HB3 :: 1.275 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.020 Ave N Shift Values>> N :: 123.23(3.54) 1.R32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.3 R 0.28 G 0.02 C Shift Assignments>> C :: 178.051 CA :: 54.543 CB :: 31.485 CG :: 28.852 CD :: 42.584 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 :: 8.223 HA :: 5.342 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 :: 118.606 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.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.36 C 0.21 R 0.1 P 0.08 W 0.08 Q 0.03 E 0.03 H 0.02 K 0.02 L 0.02 C Shift Assignments>> C :: 175.978 CA :: 60.620 CB :: 27.213 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.314 HA :: 4.117 HB3 :: 2.771 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 :: 125.750 Ave N Shift Values>> N :: 120.17(4.64) 1.R34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.44 G 0.05 K 0.05 C Shift Assignments>> C :: 176.565 CA :: 58.719 CB :: 30.159 CG :: 27.441 CD :: 43.243 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 :: 8.578 HA :: 3.926 HB2 :: 1.820 HB3 :: 1.838 HG2 :: 1.681 HG3 :: 1.669 HD2 :: 3.179 HD3 :: 3.205 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 :: 128.053 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.I35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 176.028 CA :: 62.035 CB :: 39.125 CG1 :: 27.901 CG2 :: 16.424 CD1 :: 11.756 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 :: 8.932 HA :: 3.843 HB :: 1.229 HG21 :: 0.175 HG22 :: 0.175 HG23 :: 0.175 HD11 :: 0.721 HD12 :: 0.721 HD13 :: 0.721 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 :: 122.502 Ave N Shift Values>> N :: 121.46(4.28) 1.H36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.51 W 0.48 HN Overlap>> 1.I9 1.I9 C Shift Assignments>> CB :: 31.187 CD2 :: 119.096 CE1 :: 138.820 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 :: 8.078 HA :: 4.569 HB2 :: 3.127 HB3 :: 2.969 HD2 :: 7.176 HE1 :: 7.689 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 :: 121.974 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.N37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.24 F 0.24 C 0.13 D 0.13 N 0.09 L 0.08 I 0.04 HN Overlap>> 1.Q59 1.Q59 C Shift Assignments>> C :: 173.906 CA :: 56.407 CB :: 39.331 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 :: 8.386 HA :: 4.399 HB2 :: 2.681 HB3 :: 2.774 HD21 :: 6.851 HD22 :: 7.802 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 :: 119.433 ND2 :: 113.008 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 N 0.23 L 0.15 F 0.1 Y 0.08 C 0.06 K 0.02 C Shift Assignments>> C :: 175.841 CA :: 53.983 CB :: 40.263 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 :: 8.880 HA :: 4.385 HB2 :: 2.692 HB3 :: 2.705 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 :: 112.673 Ave N Shift Values>> N :: 120.65(3.86) 1.V39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.77 C 0.22 C Shift Assignments>> C :: 173.731 CA :: 63.514 CB :: 32.408 CG1 :: 21.548 CG2 :: 20.854 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 :: 8.253 HA :: 3.944 HB :: 2.471 HG11 :: 1.023 HG12 :: 1.023 HG13 :: 1.023 HG21 :: 1.207 HG22 :: 1.207 HG23 :: 1.207 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 :: 124.385 Ave N Shift Values>> N :: 121.14(4.54) 1.I40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.39 C Shift Assignments>> C :: 174.090 CA :: 60.635 CB :: 38.281 CG1 :: 28.157 CG2 :: 18.765 CD1 :: 12.352 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 :: 7.836 HA :: 4.222 HB :: 1.494 HG12 :: 0.743 HG13 :: 1.326 HG21 :: 0.301 HG22 :: 0.301 HG23 :: 0.301 HD11 :: 0.553 HD12 :: 0.553 HD13 :: 0.553 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 :: 128.130 Ave N Shift Values>> N :: 121.46(4.28) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.63 L 0.25 C 0.08 A 0.03 C Shift Assignments>> C :: 175.989 CA :: 52.654 CB :: 45.122 CD1 :: 25.485 CD2 :: 23.607 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 :: 8.836 HA :: 4.884 HB2 :: 1.060 HB3 :: 1.457 HD11 :: 0.764 HD12 :: 0.764 HD13 :: 0.764 HD21 :: 0.593 HD22 :: 0.593 HD23 :: 0.593 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 :: 124.924 Ave N Shift Values>> N :: 121.86(3.9) 1.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.23 N 0.12 K 0.1 F 0.06 C 0.05 Y 0.04 R 0.02 C Shift Assignments>> C :: 176.128 CA :: 53.328 CB :: 41.408 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 :: 8.725 HA :: 4.858 HB2 :: 2.867 HB3 :: 2.665 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 :: 119.247 Ave N Shift Values>> N :: 120.65(3.86) 1.S43 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 :: 176.291 CA :: 60.431 CB :: 64.943 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.462 HA :: 4.178 HB2 :: 3.725 HB3 :: 3.933 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 :: 123.344 Ave N Shift Values>> N :: 116.28(3.52) 1.G44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 R 0.01 C Shift Assignments>> C :: 174.525 CA :: 45.368 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.230 HA2 :: 3.675 HA3 :: 4.275 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.184 Ave N Shift Values>> N :: 109.67(3.87) 1.N45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 D 0.22 C 0.07 F 0.06 L 0.06 Y 0.06 HN Overlap>> 1.Q22 1.Q22 C Shift Assignments>> C :: 174.866 CA :: 52.807 CB :: 39.241 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 :: 8.486 HA :: 4.681 HB2 :: 2.206 HB3 :: 2.545 HD21 :: 6.816 HD22 :: 7.677 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 :: 119.774 ND2 :: 112.642 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 D 0.19 R 0.16 K 0.15 F 0.07 Y 0.04 C 0.04 N 0.02 C Shift Assignments>> C :: 177.272 CA :: 54.869 CB :: 42.461 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 :: 8.387 HA :: 4.367 HB2 :: 2.705 HB3 :: 2.724 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 :: 120.223 Ave N Shift Values>> N :: 120.65(3.86) 1.A47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.38 C 0.01 I 0.01 C Shift Assignments>> C :: 177.980 CA :: 53.866 CB :: 16.554 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.747 HA :: 3.741 HB1 :: 0.530 HB2 :: 0.530 HB3 :: 0.530 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.587 Ave N Shift Values>> N :: 123.23(3.54) 1.S48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.23 I 0.22 V 0.22 P 0.09 C 0.06 F 0.03 Y 0.03 S 0.02 W 0.02 C Shift Assignments>> CA :: 61.994 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 :: 4.203 HB3 :: 3.948 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 :: 115.463 Ave N Shift Values>> N :: 116.28(3.52) 1.S49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> T 0.25 V 0.24 I 0.2 P 0.12 C 0.05 F 0.02 Y 0.02 S 0.02 W 0.01 C Shift Assignments>> C :: 176.587 CA :: 62.279 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) 1.A50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.56 M 0.36 C 0.03 I 0.02 C Shift Assignments>> C :: 179.125 CA :: 54.822 CB :: 18.834 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.620 HA :: 4.076 HB1 :: 1.176 HB2 :: 1.176 HB3 :: 1.176 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.775 Ave N Shift Values>> N :: 123.23(3.54) 1.Y51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 Y 0.49 C Shift Assignments>> C :: 179.622 CA :: 60.966 CB :: 36.803 CD1 :: 131.745 CD2 :: 131.745 CE1 :: 117.835 CE2 :: 117.835 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.397 HA :: 4.275 HB2 :: 2.954 HB3 :: 3.099 HD1 :: 6.878 HD2 :: 6.878 HE1 :: 6.717 HE2 :: 6.717 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 117.562 Ave N Shift Values>> N :: 120.52(4.2) 1.K52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.13 S 0.12 I 0.1 Y 0.1 F 0.1 W 0.08 T 0.07 V 0.07 E 0.04 K 0.03 R 0.03 H 0.03 Q 0.02 M 0.01 HN Overlap>> 1.M7 1.M7 C Shift Assignments>> C :: 179.041 CA :: 59.827 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 :: 8.332 HA :: 4.103 HB3 :: 1.898 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 :: 121.441 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.47 K 0.02 HN Overlap>> 1.Y56 1.A80 1.Y56 1.A80 C Shift Assignments>> C :: 178.373 CA :: 57.863 CB :: 41.288 CD1 :: 23.568 CD2 :: 25.823 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 :: 7.671 HA :: 4.376 HB2 :: 1.830 HB3 :: 1.619 HD11 :: 0.946 HD12 :: 0.946 HD13 :: 0.946 HD21 :: 0.970 HD22 :: 0.970 HD23 :: 0.970 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 :: 122.286 Ave N Shift Values>> N :: 121.86(3.9) 1.G54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.53 P 0.18 C 0.1 A 0.09 N 0.03 L 0.02 C Shift Assignments>> C :: 174.865 CA :: 47.971 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.020 HA2 :: 3.685 HA3 :: 3.806 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.T55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.67 T 0.28 I 0.02 C 0.01 C Shift Assignments>> C :: 175.188 CA :: 67.593 CG2 :: 20.525 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 :: 8.123 HA :: 4.445 HB :: 4.025 HG21 :: 1.335 HG22 :: 1.335 HG23 :: 1.335 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 :: 117.961 Ave N Shift Values>> N :: 115.42(4.75) 1.Y56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.42 HN Overlap>> 1.A80 1.L53 1.A80 1.L53 C Shift Assignments>> C :: 177.909 CA :: 61.147 CB :: 37.981 CE1 :: 117.824 CE2 :: 117.824 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.697 HA :: 4.346 HB2 :: 3.230 HB3 :: 3.358 HD1 :: 7.127 HD2 :: 7.127 HE1 :: 6.872 HE2 :: 6.872 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 122.294 Ave N Shift Values>> N :: 120.52(4.2) 1.L57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.47 A 0.01 G 0.01 C Shift Assignments>> C :: 180.087 CA :: 57.780 CB :: 42.026 CD1 :: 25.974 CD2 :: 22.173 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 :: 8.909 HA :: 3.914 HB2 :: 2.276 HB3 :: 1.923 HD11 :: 0.767 HD12 :: 0.767 HD13 :: 0.767 HD21 :: 1.012 HD22 :: 1.012 HD23 :: 1.012 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 :: 118.703 Ave N Shift Values>> N :: 121.86(3.9) 1.Y58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.96 H 0.02 C Shift Assignments>> C :: 177.511 CA :: 61.641 CD1 :: 132.313 CD2 :: 132.313 CE1 :: 117.813 CE2 :: 117.813 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.971 HA :: 4.209 HB2 :: 3.132 HB3 :: 3.168 HD1 :: 6.922 HD2 :: 6.922 HE1 :: 6.755 HE2 :: 6.755 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.667 Ave N Shift Values>> N :: 120.52(4.2) 1.Q59 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.N37 1.N37 C Shift Assignments>> C :: 179.270 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 :: 8.378 HA :: 4.668 HG2 :: 3.202 HG3 :: 3.202 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 :: 119.344 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K60 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D61 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N62 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S63 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.C64 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N65 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.86 K 0.12 R 0.01 C Shift Assignments>> CD1 :: 26.477 CD2 :: 24.715 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>> HD11 :: 1.125 HD12 :: 1.125 HD13 :: 1.125 HD21 :: 0.712 HD22 :: 0.712 HD23 :: 0.712 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) 1.F67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.62 C 0.23 F 0.1 G 0.03 C Shift Assignments>> C :: 175.889 CA :: 55.576 CB :: 42.444 CD1 :: 133.675 CD2 :: 133.675 CE1 :: 132.007 CE2 :: 132.007 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>> HA :: 4.852 HD1 :: 7.225 HD2 :: 7.225 HE1 :: 6.821 HE2 :: 6.821 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) 1.N68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 N 0.16 F 0.15 L 0.14 Y 0.14 C 0.09 K 0.01 I 0.01 C Shift Assignments>> C :: 175.338 CA :: 55.092 CB :: 40.006 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 :: 9.560 HB2 :: 3.208 HB3 :: 2.959 HD21 :: 7.030 HD22 :: 8.220 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 :: 120.775 ND2 :: 116.003 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.77 T 0.21 A 0.01 C Shift Assignments>> C :: 173.530 CA :: 58.877 CB :: 73.620 CG2 :: 21.921 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 :: 7.237 HA :: 4.732 HB :: 4.522 HG21 :: 1.176 HG22 :: 1.176 HG23 :: 1.176 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 :: 127.914 Ave N Shift Values>> N :: 115.42(4.75) 1.L70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 C 0.32 C Shift Assignments>> C :: 178.252 CA :: 56.721 CB :: 41.199 CD1 :: 23.658 CD2 :: 24.974 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 :: 8.614 HA :: 3.005 HB2 :: 1.620 HB3 :: 1.412 HD11 :: 0.876 HD12 :: 0.876 HD13 :: 0.876 HD21 :: 0.930 HD22 :: 0.930 HD23 :: 0.930 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 :: 122.013 Ave N Shift Values>> N :: 121.86(3.9) 1.T71 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>> C :: 175.400 CA :: 66.405 CB :: 68.517 CG2 :: 21.714 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 :: 7.694 HA :: 3.620 HB :: 3.834 HG21 :: 1.150 HG22 :: 1.150 HG23 :: 1.150 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 :: 114.041 Ave N Shift Values>> N :: 115.42(4.75) 1.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 E 0.32 I 0.09 M 0.05 C Shift Assignments>> C :: 178.982 CA :: 59.250 CB :: 30.907 CG :: 37.152 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 :: 7.514 HA :: 3.997 HB2 :: 2.231 HB3 :: 2.204 HG2 :: 2.395 HG3 :: 2.397 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 :: 120.141 Ave N Shift Values>> N :: 120.67(3.48) 1.A73 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.51 A 0.45 I 0.01 C 0.01 C Shift Assignments>> C :: 178.959 CA :: 54.323 CB :: 17.561 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 6.788 HA :: 2.167(S) HB1 :: 0.639 HB2 :: 0.639 HB3 :: 0.639 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.400 Ave N Shift Values>> N :: 123.23(3.54) 1.R74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 R 0.24 G 0.14 K 0.03 C Shift Assignments>> C :: 179.230 CA :: 60.442 CB :: 29.878 CG :: 28.801 CD :: 43.591 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 :: 8.145 HA :: 3.887 HB2 :: 1.774 HB3 :: 1.746 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 :: 116.272 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.D75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.27 C 0.13 D 0.1 L 0.08 I 0.06 N 0.03 C Shift Assignments>> C :: 178.040 CA :: 57.166 CB :: 39.687 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 :: 8.594 HA :: 4.446 HB2 :: 2.680 HB3 :: 2.748 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 :: 120.487 Ave N Shift Values>> N :: 120.65(3.86) 1.A76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.4 I 0.03 C 0.03 C Shift Assignments>> C :: 181.221 CA :: 55.245 CB :: 18.316 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.668 HA :: 4.345 HB1 :: 1.768 HB2 :: 1.768 HB3 :: 1.768 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.773 Ave N Shift Values>> N :: 123.23(3.54) 1.I77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.88 C 0.11 C Shift Assignments>> C :: 176.567 CA :: 66.365 CB :: 37.947 CG1 :: 29.344 CG2 :: 17.533 CD1 :: 15.363 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 :: 7.724 HA :: 3.632 HB :: 2.216 HG21 :: 0.511 HG22 :: 0.511 HG23 :: 0.511 HD11 :: 1.016 HD12 :: 1.016 HD13 :: 1.016 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 :: 120.254 Ave N Shift Values>> N :: 121.46(4.28) 1.K78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 V 0.27 K 0.1 W 0.06 Q 0.05 M 0.05 R 0.04 P 0.03 H 0.03 E 0.02 C Shift Assignments>> C :: 178.382 CA :: 60.442 CB :: 33.021 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 :: 8.465 HA :: 4.265 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 :: 122.773 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.1 K 0.09 W 0.09 R 0.08 H 0.08 Q 0.08 C 0.08 F 0.07 Y 0.07 M 0.06 S 0.05 L 0.04 D 0.02 I 0.01 C Shift Assignments>> C :: 179.289 CA :: 57.245 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 :: 8.541 HA :: 4.353 HB2 :: 2.679 HB3 :: 2.744 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 :: 118.165 Ave N Shift Values>> N :: 120.65(3.86) 1.A80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 A 0.44 I 0.03 C 0.02 HN Overlap>> 1.Y56 1.Y56 1.L53 1.L53 C Shift Assignments>> C :: 179.265 CA :: 54.979 CB :: 18.254 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.727 HA :: 4.340 HB1 :: 1.564 HB2 :: 1.564 HB3 :: 1.564 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.362 Ave N Shift Values>> N :: 123.23(3.54) 1.Y81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.48 C 0.19 Y 0.16 F 0.12 E 0.01 C Shift Assignments>> C :: 178.146 CA :: 61.635 CB :: 38.115 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.037 HA :: 4.115 HB2 :: 3.193 HB3 :: 3.176 HD1 :: 6.944 HD2 :: 6.944 HE1 :: 6.792 HE2 :: 6.792 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 118.882 Ave N Shift Values>> N :: 120.52(4.2) 1.E82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 I 0.36 E 0.19 K 0.01 C Shift Assignments>> C :: 178.664 CA :: 59.304 CB :: 28.848 CG :: 37.714 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 :: 8.854 HA :: 3.816 HB2 :: 2.020 HB3 :: 2.149 HG2 :: 2.335 HG3 :: 2.327 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 :: 116.630 Ave N Shift Values>> N :: 120.67(3.48) 1.S83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.387 CA :: 61.038 CB :: 63.152 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.573 HA :: 4.164 HB2 :: 3.367 HB3 :: 3.350 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 :: 114.004 Ave N Shift Values>> N :: 116.28(3.52) 1.Y84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.71 C 0.27 C Shift Assignments>> C :: 174.434 CA :: 58.871 CB :: 41.746 CD1 :: 133.624 CD2 :: 133.624 CE1 :: 117.512 CE2 :: 117.512 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.319 HA :: 4.595 HB2 :: 3.138 HB3 :: 3.154 HD1 :: 7.215 HD2 :: 7.215 HE1 :: 6.816 HE2 :: 6.816 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 117.323 Ave N Shift Values>> N :: 120.52(4.2) 1.C85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 R 0.17 K 0.17 I 0.14 L 0.1 Q 0.05 W 0.05 H 0.03 E 0.02 C Shift Assignments>> C :: 176.178 CA :: 58.817 CB :: 26.042 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.670 HA :: 3.940 HB2 :: 2.230 HB3 :: 2.888 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 :: 118.762 Ave N Shift Values>> N :: 120.17(4.64) 1.G86 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.81 L 0.1 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 174.587 CA :: 45.214 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.799(S) HA2 :: 4.094 HA3 :: 3.738 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.730 Ave N Shift Values>> N :: 109.67(3.87) 1.I87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.52 C 0.47 C Shift Assignments>> C :: 174.340 CA :: 60.968 CB :: 35.512 CG1 :: 26.751 CG2 :: 17.360 CD1 :: 12.846 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 :: 8.023 HA :: 4.291 HB :: 2.393 HG12 :: 1.028 HG13 :: 1.042 HG21 :: 1.067 HG22 :: 1.067 HG23 :: 1.067 HD11 :: 0.990 HD12 :: 0.990 HD13 :: 0.990 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 :: 122.743 Ave N Shift Values>> N :: 121.46(4.28) 1.D88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.25 K 0.15 F 0.08 N 0.06 Y 0.05 C 0.04 R 0.04 C Shift Assignments>> C :: 175.895 CA :: 54.319 CB :: 41.692 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 :: 8.127 HA :: 4.750 HB2 :: 2.598 HB3 :: 2.694 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 :: 125.059 Ave N Shift Values>> N :: 120.65(3.86) 1.D89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 G 0.24 R 0.17 D 0.15 C 0.04 F 0.02 K 0.01 N 0.01 Y 0.01 C Shift Assignments>> C :: 174.069 CA :: 52.369 CB :: 43.625 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 :: 7.617 HA :: 4.822 HB2 :: 2.422 HB3 :: 2.513 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 :: 117.971 Ave N Shift Values>> N :: 120.65(3.86) 1.C90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.11 H 0.1 Q 0.09 R 0.09 L 0.08 K 0.08 E 0.06 W 0.06 C 0.06 F 0.05 D 0.05 Y 0.05 S 0.02 N 0.01 A 0.01 C Shift Assignments>> C :: 175.636 CA :: 56.215 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.936 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 :: 126.238 Ave N Shift Values>> N :: 120.17(4.64) 1.P91 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.81 C 0.16 C Shift Assignments>> C :: 178.629 CA :: 64.614 CB :: 32.208 CG :: 27.474 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 :: 4.460 HB2 :: 1.970 HB3 :: 1.968 HG2 :: 0.897(S) HG3 :: 0.897 HD2 :: 2.115(S) HD3 :: 2.106(S) 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.Q92 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.3 Q 0.23 K 0.2 E 0.16 I 0.04 R 0.03 C Shift Assignments>> C :: 178.181 CA :: 57.837 CB :: 28.252 CG :: 34.786 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 :: 8.253 HA :: 4.060 HB2 :: 0.616(S) HB3 :: 1.015(S) HG2 :: 2.046 HG3 :: 2.041 HE21 :: 6.976 HE22 :: 7.239 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 :: 119.363 NE2 :: 112.584 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.33 V 0.3 C 0.16 I 0.15 W 0.03 C Shift Assignments>> C :: 177.180 CA :: 64.366 CB :: 30.379 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.581 HA :: 4.269 HB2 :: 3.057 HB3 :: 2.902 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 :: 124.725 Ave N Shift Values>> N :: 120.17(4.64) 1.S94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.481 CA :: 59.432 CB :: 63.217 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.753 HA :: 4.277 HB2 :: 3.835 HB3 :: 3.838 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 :: 113.467 Ave N Shift Values>> N :: 116.28(3.52) 1.K95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.4 R 0.12 C Shift Assignments>> C :: 176.237 CA :: 56.622 CB :: 32.756 CG :: 24.378 CD :: 29.128 CE :: 42.120 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 :: 7.520 HA :: 4.211 HB2 :: 1.701 HB3 :: 1.691 HG2 :: 1.580 HG3 :: 1.580 HD2 :: 1.285 HD3 :: 1.296 HE2 :: 2.936 HE3 :: 2.936 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 :: 121.369 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.63 C 0.36 C Shift Assignments>> C :: 175.577 CA :: 58.039 CB :: 38.694 CD1 :: 133.052 CD2 :: 133.052 CE1 :: 118.035 CE2 :: 118.035 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.005 HA :: 4.559 HB2 :: 2.959 HB3 :: 3.070 HD1 :: 7.133 HD2 :: 7.133 HE1 :: 6.827 HE2 :: 6.827 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.000 Ave N Shift Values>> N :: 120.52(4.2) 1.I97 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 :: 175.194 CA :: 60.929 CB :: 39.044 CG1 :: 27.212 CG2 :: 17.352 CD1 :: 13.004 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 :: 7.832 HA :: 4.120 HB :: 1.802 HG12 :: 1.414 HG13 :: 1.108 HG21 :: 0.876 HG22 :: 0.876 HG23 :: 0.876 HD11 :: 0.857 HD12 :: 0.857 HD13 :: 0.857 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 :: 123.003 Ave N Shift Values>> N :: 121.46(4.28) 1.D98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.24 K 0.13 F 0.08 N 0.08 Y 0.05 C 0.05 R 0.03 C Shift Assignments>> C :: 174.976 CA :: 54.184 CB :: 41.502 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 :: 8.245 HA :: 4.627 HB2 :: 2.529 HB3 :: 2.748 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 :: 125.070 Ave N Shift Values>> N :: 120.65(3.86) 1.D99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.26 R 0.19 K 0.18 D 0.12 F 0.09 Y 0.06 C 0.05 C Shift Assignments>> CA :: 56.018 CB :: 42.513 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 :: 7.895 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 :: 126.602 Ave N Shift Values>> N :: 120.65(3.86) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 95 #Clerical: 0 #Suspicious: 4 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 78 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 21 Shift Relative Order (SRO) Results: #Consistent: 99 #Suspicious: 0 C Shift Results: #Consistent: 300 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 473 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 0 N Shift Results: #Consistent: 85 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.A73 HA = 2.167(S), Expected = 4.26, Std = 0.4400, ChiSquare = 1.9667e-06 1.G86 H = 10.799(S), Expected = 8.33, Std = 0.6500, ChiSquare = 1.4560e-04 1.P91 HG2 = 0.897(S), Expected = 1.93, Std = 0.3100, ChiSquare = 8.6144e-04 1.P91 HD2 = 2.115(S), Expected = 3.65, Std = 0.3500, ChiSquare = 1.1561e-05 1.P91 HD3 = 2.106(S), Expected = 3.61, Std = 0.3900, ChiSquare = 1.1506e-04 1.Q92 HB2 = 0.616(S), Expected = 2.05, Std = 0.2500, ChiSquare = 9.6939e-09 1.Q92 HB3 = 1.015(S), Expected = 2.02, Std = 0.2800, ChiSquare = 3.3159e-04