Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.H1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.5 W 0.49 C Shift Assignments>> C :: 172.866 CA :: 55.864 CB :: 30.090 CD2 :: 120.571 CE1 :: 137.771 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>> HA :: 4.339 HB2 :: 3.333 HD2 :: 7.323 HE1 :: 8.358 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) 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.88 L 0.09 R 0.01 C Shift Assignments>> C :: 174.089 CA :: 45.352 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.093 HA3 :: 3.887 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.53 K 0.17 Q 0.12 I 0.11 M 0.03 C Shift Assignments>> C :: 177.215 CA :: 57.976 CB :: 29.346 CG :: 35.936 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 :: 8.902 HA :: 4.288 HB2 :: 2.066 HB3 :: 2.092 HG2 :: 2.466 HG3 :: 2.353 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 :: 121.234 Ave N Shift Values>> N :: 120.67(3.48) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.08 C Shift Assignments>> C :: 174.376 CA :: 45.561 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.457 HA2 :: 4.011 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.896 Ave N Shift Values>> N :: 109.67(3.87) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.619 CA :: 62.212 CB :: 69.942 CG2 :: 21.348 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 :: 7.848 HA :: 4.351 HB :: 4.200 HG21 :: 1.147 HG22 :: 1.147 HG23 :: 1.147 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 :: 112.991 Ave N Shift Values>> N :: 115.42(4.75) 1.F6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 HN Overlap>> 1.A18 1.A18 C Shift Assignments>> C :: 176.112 CA :: 58.700 CB :: 39.460 CD1 :: 131.099 CE1 :: 131.550 CZ :: 129.286 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 :: 8.157 HA :: 4.704 HB2 :: 3.224 HB3 :: 3.152 HD1 :: 7.288 HE1 :: 7.111 HZ :: 7.332 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 :: 121.588 Ave N Shift Values>> N :: 120.45(4.18) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.101 CA :: 62.722 CB :: 69.605 CG2 :: 21.566 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 :: 7.858 HA :: 4.279 HB :: 4.293 HG21 :: 1.234 HG22 :: 1.234 HG23 :: 1.234 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 :: 113.174 Ave N Shift Values>> N :: 115.42(4.75) 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 :: 175.033 CA :: 59.480 CB :: 63.755 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.084 HA :: 4.434 HB2 :: 4.017 HB3 :: 3.944 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 :: 117.473 Ave N Shift Values>> N :: 116.28(3.52) 1.D9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.91 N 0.08 C Shift Assignments>> C :: 177.396 CA :: 55.675 CB :: 40.655 CG :: 179.468 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 :: 8.289 HA :: 4.629 HB2 :: 2.800 HB3 :: 2.746 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 :: 122.151 Ave N Shift Values>> N :: 120.65(3.86) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.97 G 0.01 R 0.01 C Shift Assignments>> CA :: 57.489 CB :: 42.068 CG :: 27.079 CD1 :: 23.901 CD2 :: 23.940 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 :: 8.109 HA :: 4.237 HB2 :: 1.684 HG :: 1.685 HD11 :: 0.903 HD12 :: 0.903 HD13 :: 0.903 HD21 :: 0.950 HD22 :: 0.950 HD23 :: 0.950 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 :: 122.490 Ave N Shift Values>> N :: 121.86(3.9) 1.S11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.347 CA :: 61.672 CB :: 62.888 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.127 HA :: 4.213 HB2 :: 4.043 HB3 :: 3.992 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 :: 114.354 Ave N Shift Values>> N :: 116.28(3.52) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.75 R 0.22 G 0.01 C Shift Assignments>> C :: 174.623 CA :: 58.934 CB :: 32.249 CG :: 24.916 CD :: 29.035 CE :: 42.237 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 :: 7.825 HA :: 4.197 HB2 :: 1.978 HG2 :: 1.504 HG3 :: 1.598 HD2 :: 1.760 HE2 :: 3.035 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 :: 121.908 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.36 K 0.36 E 0.12 R 0.07 I 0.05 M 0.02 C Shift Assignments>> CA :: 59.050 CB :: 28.558 CG :: 34.076 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 :: 7.992 HA :: 4.176 HB2 :: 2.232 HB3 :: 2.258 HG2 :: 2.458 HG3 :: 2.434 HE21 :: 7.281 HE22 :: 6.593 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 :: 118.840 NE2 :: 109.848 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.79 Q 0.18 K 0.01 E 0.01 C Shift Assignments>> CA :: 58.736 CB :: 32.600 CG :: 32.413 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 :: 8.299 HA :: 4.246 HB2 :: 2.158 HB3 :: 2.229 HG2 :: 2.593 HG3 :: 2.750 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 :: 118.423 Ave N Shift Values>> N :: 120.09(3.57) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.31 Q 0.3 E 0.22 I 0.1 R 0.03 M 0.01 C Shift Assignments>> CA :: 59.442 CB :: 28.794 CG :: 34.597 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 :: 8.100 HA :: 4.080 HB2 :: 2.263 HB3 :: 2.198 HG2 :: 2.368 HG3 :: 2.565 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 :: 119.804 Ave N Shift Values>> N :: 120.67(3.48) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 I 0.21 K 0.2 Q 0.15 M 0.01 R 0.01 C Shift Assignments>> CA :: 59.610 CB :: 28.861 CG :: 35.451 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 :: 8.130 HA :: 4.029 HB2 :: 2.203 HB3 :: 2.283 HG2 :: 2.385 HG3 :: 2.615 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 :: 117.767 Ave N Shift Values>> N :: 120.67(3.48) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.36 K 0.35 E 0.13 R 0.06 I 0.05 M 0.01 C Shift Assignments>> CA :: 59.074 CB :: 28.587 CG :: 34.131 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 :: 8.107 HA :: 4.195 HB2 :: 2.243 HG2 :: 2.501 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 :: 118.856 Ave N Shift Values>> N :: 120.67(3.48) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.67 A 0.25 I 0.06 HN Overlap>> 1.F6 1.F6 C Shift Assignments>> CA :: 55.706 CB :: 17.755 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.106 HA :: 4.129 HB1 :: 1.599 HB2 :: 1.599 HB3 :: 1.599 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.505 Ave N Shift Values>> N :: 123.23(3.54) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 66.946 CB :: 31.791 CG1 :: 22.655 CG2 :: 21.092 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 :: 8.039 HA :: 3.789 HB :: 2.273 HG11 :: 1.146 HG12 :: 1.146 HG13 :: 1.146 HG21 :: 1.074 HG22 :: 1.074 HG23 :: 1.074 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 :: 117.985 Ave N Shift Values>> N :: 121.14(4.54) 1.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.73 G 0.18 K 0.08 C Shift Assignments>> CA :: 60.320 CB :: 29.929 CG :: 28.005 CD :: 43.374 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 :: 8.100 HA :: 4.025 HB2 :: 2.065 HG2 :: 1.899 HG3 :: 1.687 HD2 :: 3.277 HE :: 7.595 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 :: 119.320 NE :: 83.653 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.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.92 R 0.04 G 0.01 C Shift Assignments>> CA :: 58.077 CB :: 42.069 CG :: 27.043 CD1 :: 24.870 CD2 :: 22.944 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 :: 8.373 HA :: 4.179 HB2 :: 2.028 HB3 :: 1.585 HG :: 1.920 HD11 :: 0.970 HD12 :: 0.970 HD13 :: 0.970 HD21 :: 0.940 HD22 :: 0.940 HD23 :: 0.940 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 :: 118.928 Ave N Shift Values>> N :: 121.86(3.9) 1.F22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> CA :: 62.164 CB :: 39.427 CD1 :: 131.379 CE1 :: 131.859 CZ :: 129.805 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 :: 8.287 HA :: 4.256 HB2 :: 3.410 HB3 :: 3.262 HD1 :: 7.353 HE1 :: 7.301 HZ :: 7.297 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 :: 121.970 Ave N Shift Values>> N :: 120.45(4.18) 1.I23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.028 CA :: 65.275 CB :: 37.350 CG1 :: 29.119 CG2 :: 17.041 CD1 :: 12.200 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 :: 8.709 HA :: 3.698 HB :: 2.158 HG12 :: 1.383 HG13 :: 1.976 HG21 :: 0.977 HG22 :: 0.977 HG23 :: 0.977 HD11 :: 0.927 HD12 :: 0.927 HD13 :: 0.927 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 :: 119.284 Ave N Shift Values>> N :: 121.46(4.28) 1.E24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.32 K 0.23 Q 0.2 I 0.2 R 0.02 C Shift Assignments>> CA :: 59.725 CB :: 28.690 CG :: 35.139 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 :: 8.282 HA :: 4.019 HB2 :: 2.257 HG2 :: 2.493 HG3 :: 2.467 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 :: 119.676 Ave N Shift Values>> N :: 120.67(3.48) 1.W25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> CA :: 61.933 CB :: 27.927 CD1 :: 127.300 CE3 :: 121.015 CZ2 :: 113.956 CZ3 :: 122.334 CH2 :: 123.426 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 :: 8.415 HA :: 4.262 HB2 :: 3.771 HB3 :: 3.249 HD1 :: 7.118 HE1 :: 9.739 HE3 :: 7.260 HZ2 :: 7.275 HZ3 :: 7.025 HH2 :: 7.124 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 :: 122.081 NE1 :: 130.870 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.94 R 0.03 G 0.02 C Shift Assignments>> CA :: 58.415 CB :: 42.089 CG :: 26.113 CD1 :: 23.199 CD2 :: 25.074 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 :: 8.601 HA :: 3.397 HB2 :: 1.922 HB3 :: 1.384 HG :: 1.607 HD11 :: 0.766 HD12 :: 0.766 HD13 :: 0.766 HD21 :: 0.799 HD22 :: 0.799 HD23 :: 0.799 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 :: 121.111 Ave N Shift Values>> N :: 121.86(3.9) 1.K27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.85 R 0.13 C Shift Assignments>> CA :: 59.227 CB :: 32.261 CG :: 25.020 CD :: 29.489 CE :: 41.909 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 :: 8.826 HA :: 3.928 HB2 :: 1.965 HB3 :: 1.915 HG2 :: 1.664 HG3 :: 1.488 HD2 :: 1.682 HD3 :: 1.659 HE2 :: 2.954 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 :: 120.217 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 D 0.29 F 0.1 L 0.09 C Shift Assignments>> CA :: 53.515 CB :: 39.395 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 :: 7.595 HA :: 4.760 HB2 :: 2.988 HB3 :: 2.767 HD21 :: 6.879 HD22 :: 7.612 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 :: 115.675 ND2 :: 112.791 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 L 0.18 R 0.05 F 0.02 D 0.01 C Shift Assignments>> CA :: 44.848 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.674 HA2 :: 4.163 HA3 :: 3.550 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.026 Ave N Shift Values>> N :: 109.67(3.87) 1.G30 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.4 L 0.29 R 0.21 F 0.04 D 0.03 C Shift Assignments>> CA :: 44.245 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.195 HA2 :: 2.757 HA3 :: 1.628(S) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.444 Ave N Shift Values>> N :: 109.67(3.87) 1.P31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.651 CA :: 64.884 CB :: 31.694 CG :: 26.953 CD :: 50.447 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 :: 4.487 HB2 :: 2.415 HB3 :: 2.017 HG2 :: 2.057 HG3 :: 1.968 HD2 :: 2.973 HD3 :: 3.589 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.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.851 CA :: 59.603 CB :: 63.439 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.679 HA :: 4.434 HB2 :: 3.971 HB3 :: 3.912 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 :: 112.414 Ave N Shift Values>> N :: 116.28(3.52) 1.S33 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 :: 175.392 CA :: 59.726 CB :: 64.900 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.011 HA :: 4.351 HB2 :: 3.992 HB3 :: 3.804 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 :: 116.577 Ave N Shift Values>> N :: 116.28(3.52) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.09 R 0.01 C Shift Assignments>> C :: 172.820 CA :: 45.391 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.880 HA2 :: 4.240 HA3 :: 3.844 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.324 Ave N Shift Values>> N :: 109.67(3.87) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 M 0.03 C Shift Assignments>> C :: 175.291 CA :: 49.619 CB :: 18.865 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.017 HA :: 4.856 HB1 :: 1.468 HB2 :: 1.468 HB3 :: 1.468 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.792 Ave N Shift Values>> N :: 123.23(3.54) 1.P36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 173.325 CA :: 61.197 CB :: 30.337 CG :: 26.866 CD :: 50.228 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 :: 4.646 HB2 :: 1.891 HB3 :: 2.224 HG2 :: 2.022 HD2 :: 3.838 HD3 :: 3.672 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.P37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.98 G 0.01 C Shift Assignments>> CA :: 60.706 CB :: 29.674 CG :: 26.608 CD :: 49.553 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 :: 3.443 HB2 :: 1.559 HB3 :: 1.243 HG2 :: 1.833 HG3 :: 1.607 HD2 :: 3.462 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.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.140 CA :: 63.101 CB :: 31.489 CG :: 27.238 CD :: 49.858 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 :: 4.372 HB2 :: 2.218 HB3 :: 1.952 HG2 :: 1.958 HD2 :: 3.236 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.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.716 CA :: 57.763 CB :: 64.206 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.755 HA :: 4.376 HB2 :: 3.866 HB3 :: 3.793 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 :: 113.988 Ave N Shift Values>> N :: 116.28(3.52) 1.NH240 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 38 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 39 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 39 #Suspicious: 0 C Shift Results: #Consistent: 146 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 232 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 37 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G30 HA3 = 1.628(S), Expected = 3.90, Std = 0.3700, ChiSquare = 8.2241e-10