Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.36 L 0.31 G 0.14 D 0.05 F 0.05 C 0.04 K 0.01 C Shift Assignments>> CA :: 43.6984 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA3 :: 3.9444 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.25 C Shift Assignments>> C :: 177.0633 CA :: 63.2157 CB :: 32.4007 CG :: 27.1046 CD :: 49.6849 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 :: 4.4694 HB2 :: 1.9440 HB3 :: 2.3170 HG3 :: 2.0111 HD3 :: 3.5758 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.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 C 0.29 R 0.04 A 0.01 G 0.01 C Shift Assignments>> C :: 177.9432 CA :: 55.4328 CB :: 42.2913 CG :: 27.0724 CD1 :: 24.9387 CD2 :: 23.5417 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 :: 8.5359 HA :: 4.3635 HB2 :: 1.6081 HB3 :: 1.6780 HG :: 1.6620 HD11 :: 0.9346 HD12 :: 0.9346 HD13 :: 0.9346 HD21 :: 0.8914 HD22 :: 0.8914 HD23 :: 0.8914 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 :: 122.2240 Ave N Shift Values>> N :: 121.86(3.9) 1.G4 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 :: 174.3475 CA :: 45.3724 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.4676 HA2 :: 3.9662 HA3 :: 4.0384 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.2591 Ave N Shift Values>> N :: 109.67(3.87) 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 174.4780 CA :: 58.4992 CB :: 63.9724 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.4638 HB2 :: 3.8477 HB3 :: 3.9097 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) 1.D6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.24 K 0.12 F 0.1 N 0.1 C 0.06 R 0.01 C Shift Assignments>> C :: 176.1701 CA :: 54.4827 CB :: 41.1830 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 :: 8.4679 HA :: 4.6198 HB2 :: 2.6218 HB3 :: 2.6777 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 :: 122.3386 Ave N Shift Values>> N :: 120.65(3.86) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.48 C 0.42 K 0.05 I 0.03 C Shift Assignments>> C :: 177.1077 CA :: 56.9728 CB :: 30.4309 CG :: 36.4654 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 :: 8.2759 HA :: 4.2842 HB2 :: 1.9234 HB3 :: 2.0591 HG3 :: 2.2537 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 :: 120.4547 Ave N Shift Values>> N :: 120.67(3.48) 1.G8 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 :: 173.7564 CA :: 45.7446 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.5572 HA2 :: 3.9056 HA3 :: 3.9864 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.3013 Ave N Shift Values>> N :: 109.67(3.87) 1.F9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.73 C 0.26 C Shift Assignments>> C :: 174.7035 CA :: 57.1144 CB :: 41.1216 CD1 :: 132.0127 CE1 :: 131.3579 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 :: 7.5633 HA :: 5.1235 HB3 :: 2.9418 HD1 :: 6.9921 HE1 :: 7.3078 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 :: 117.8236 Ave N Shift Values>> N :: 120.45(4.18) 1.W10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.6 C 0.39 C Shift Assignments>> C :: 173.0986 CA :: 55.1270 CB :: 30.6896 CD1 :: 127.7910 CE3 :: 120.7168 CZ2 :: 113.8309 CZ3 :: 121.4242 CH2 :: 123.7503 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 :: 8.7049 HA :: 4.9002 HB2 :: 3.1132 HB3 :: 3.2706 HD1 :: 6.9518 HE1 :: 9.7361 HE3 :: 7.3636 HZ2 :: 6.7030 HZ3 :: 7.3082 HH2 :: 6.8794 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 :: 117.5356 NE1 :: 131.1898 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.D11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 L 0.24 N 0.13 K 0.1 F 0.06 C 0.05 R 0.02 C Shift Assignments>> C :: 176.0774 CA :: 53.0849 CB :: 41.5013 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 :: 8.9545 HA :: 5.1264 HB2 :: 2.2513 HB3 :: 2.5085 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 :: 122.9365 Ave N Shift Values>> N :: 120.65(3.86) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 V 0.19 W 0.16 R 0.1 E 0.09 K 0.07 P 0.04 I 0.03 C Shift Assignments>> C :: 178.5073 CA :: 60.3591 CB :: 31.3266 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.0391 HA :: 4.5626 HB2 :: 2.7675 HB3 :: 3.2205 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 :: 128.1224 Ave N Shift Values>> N :: 120.17(4.64) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.0322 CA :: 60.8817 CB :: 63.4122 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.2451 HA :: 4.3020 HB3 :: 4.0915 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 :: 127.2544 Ave N Shift Values>> N :: 116.28(3.52) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 177.6801 CA :: 65.4418 CB :: 32.6150 CG1 :: 22.3405 CG2 :: 21.3782 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 :: 9.3687 HA :: 4.0448 HB :: 2.4019 HG11 :: 1.0218 HG12 :: 1.0218 HG13 :: 1.0218 HG21 :: 0.9514 HG22 :: 0.9514 HG23 :: 0.9514 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 :: 125.8647 Ave N Shift Values>> N :: 121.14(4.54) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 K 0.17 V 0.15 W 0.14 R 0.12 E 0.08 C Shift Assignments>> C :: 178.4246 CA :: 59.2484 CB :: 32.2157 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.1017 HA :: 5.1194 HB2 :: 2.6413 HB3 :: 3.3251 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 :: 121.0627 Ave N Shift Values>> N :: 120.17(4.64) 1.T16 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 :: 172.2054 CA :: 65.7764 CB :: 69.8548 CG2 :: 21.9441 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 :: 7.5613 HA :: 4.3472 HB :: 4.5140 HG21 :: 1.1719 HG22 :: 1.1719 HG23 :: 1.1719 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 :: 116.3244 Ave N Shift Values>> N :: 115.42(4.75) 1.F17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.72 C 0.27 C Shift Assignments>> C :: 173.8576 CA :: 60.7180 CB :: 40.8284 CD1 :: 132.2081 CE1 :: 131.3383 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 :: 8.9909 HA :: 4.1622 HB2 :: 2.7277 HB3 :: 3.2851 HD1 :: 7.0622 HE1 :: 7.2060 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 :: 127.1627 Ave N Shift Values>> N :: 120.45(4.18) 1.R18 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.43 C 0.32 K 0.15 L 0.05 G 0.03 C Shift Assignments>> C :: 173.5924 CA :: 56.1562 CB :: 29.4251 CG :: 26.6455 CD :: 43.0179 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 :: 7.0159 HA :: 4.4421 HB3 :: 1.3668 HG2 :: 1.1156 HG3 :: 1.1859 HD2 :: 2.2757(S) HD3 :: 2.6153 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 :: 127.3534 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.N19 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.34 R 0.22 D 0.19 G 0.08 C 0.04 K 0.04 F 0.03 N 0.01 C Shift Assignments>> C :: 174.2043 CA :: 53.1971 CB :: 43.2592 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 :: 8.7879 HA :: 4.4695 HB2 :: 0.4552(S) HB3 :: 1.8868 HD21 :: 7.6841 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 :: 126.2366 ND2 :: 115.7218 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.3752 CA :: 57.8392 CB :: 64.1116 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.4087 HA :: 4.2134 HB2 :: 3.8997 HB3 :: 4.0868 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 :: 113.5502 Ave N Shift Values>> N :: 116.28(3.52) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.84 C 0.07 I 0.03 L 0.02 V 0.01 C Shift Assignments>> C :: 178.7637 CA :: 55.0957 CB :: 19.1383 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.0464 HA :: 4.1705 HB1 :: 1.3811 HB2 :: 1.3811 HB3 :: 1.3811 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.6965 Ave N Shift Values>> N :: 123.23(3.54) 1.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.44 C 0.36 K 0.11 I 0.07 C Shift Assignments>> C :: 176.3058 CA :: 56.9515 CB :: 29.3633 CG :: 36.3634 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 :: 8.4664 HA :: 4.2025 HB2 :: 1.9905 HB3 :: 2.1272 HG3 :: 2.2966 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 :: 114.5746 Ave N Shift Values>> N :: 120.67(3.48) 1.A23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 C 0.02 L 0.01 C Shift Assignments>> C :: 177.6627 CA :: 52.3442 CB :: 19.8986 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.8522 HA :: 4.5328 HB1 :: 1.7939 HB2 :: 1.7939 HB3 :: 1.7939 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.1606 Ave N Shift Values>> N :: 123.23(3.54) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.66 C 0.33 C Shift Assignments>> C :: 174.9112 CA :: 57.4309 CB :: 39.5603 CD1 :: 132.0631 CE1 :: 131.5498 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 :: 8.6857 HA :: 4.6593 HB3 :: 3.1751 HD1 :: 7.2608 HE1 :: 7.3929 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 :: 120.5575 Ave N Shift Values>> N :: 120.45(4.18) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.41 A 0.04 G 0.02 R 0.02 C Shift Assignments>> C :: 174.0491 CA :: 54.0666 CB :: 35.6401 CG :: 23.6343 CD :: 29.4169 CE :: 42.1598 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 :: 7.7945 HA :: 4.9867 HB2 :: 1.4901 HB3 :: 1.5705 HG3 :: 1.0549 HD3 :: 1.6115 HE2 :: 2.8992 HE3 :: 2.9853 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 :: 118.9243 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 W 0.19 R 0.14 E 0.14 V 0.1 K 0.1 I 0.02 C Shift Assignments>> C :: 178.1769 CA :: 59.3591 CB :: 31.1885 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.7629 HA :: 4.2381 HB2 :: 3.1459 HB3 :: 3.3247 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 :: 124.6677 Ave N Shift Values>> N :: 120.17(4.64) 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 :: 173.8427 CA :: 61.4442 CB :: 64.0109 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.0442 HA :: 4.1416 HB3 :: 3.8252 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 :: 125.8789 Ave N Shift Values>> N :: 116.28(3.52) 1.I28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.93 I 0.06 C Shift Assignments>> C :: 177.8709 CA :: 60.6928 CB :: 36.0911 CG1 :: 26.3768 CG2 :: 16.9308 CD1 :: 8.4729 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 :: 9.0387 HA :: 4.0070 HB :: 2.2211 HG12 :: 0.2442 HG13 :: 0.5561 HG21 :: 0.6623 HG22 :: 0.6623 HG23 :: 0.6623 HD11 :: 0.0802 HD12 :: 0.0802 HD13 :: 0.0802 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 :: 122.7982 Ave N Shift Values>> N :: 121.46(4.28) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 V 0.17 W 0.16 R 0.11 K 0.11 E 0.1 P 0.02 I 0.01 C Shift Assignments>> C :: 176.3999 CA :: 59.8481 CB :: 31.6334 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.2561 HA :: 4.7940 HB2 :: 2.6374 HB3 :: 3.2511 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 :: 120.0024 Ave N Shift Values>> N :: 120.17(4.64) 1.D30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.25 L 0.24 R 0.15 F 0.13 D 0.11 C 0.06 I 0.01 C Shift Assignments>> C :: 174.9291 CA :: 56.7417 CB :: 42.2015 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 :: 7.7553 HA :: 4.5586 HB2 :: 2.6579 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 :: 119.8905 Ave N Shift Values>> N :: 120.65(3.86) 1.V31 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 :: 177.8651 CA :: 64.2290 CB :: 31.9810 CG1 :: 24.1099 CG2 :: 21.7700 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 :: 8.1274 HA :: 4.0318 HB :: 2.2101 HG11 :: 1.1443 HG12 :: 1.1443 HG13 :: 1.1443 HG21 :: 1.1053 HG22 :: 1.1053 HG23 :: 1.1053 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 :: 121.9539 Ave N Shift Values>> N :: 121.14(4.54) 1.R32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.4 K 0.1 G 0.06 C Shift Assignments>> C :: 175.8447 CA :: 57.2117 CB :: 30.8075 CG :: 28.0134 CD :: 43.4224 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 :: 8.7428 HA :: 4.3183 HB3 :: 1.8476 HG2 :: 1.7624 HG3 :: 1.8391 HD3 :: 3.2692 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 :: 128.7701 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.K33 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.47 K 0.46 R 0.05 C Shift Assignments>> C :: 177.0381 CA :: 57.6804 CB :: 33.0069 CG :: 23.8385 CD :: 29.3857 CE :: 41.7571 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 :: 7.7901 HA :: 3.4000 HB2 :: 0.5156(S) HB3 :: 0.9815 HG2 :: -0.2058(S) HG3 :: 0.6654 HD2 :: 0.3972(S) HD3 :: 0.8029(S) HE2 :: 2.1630(S) HE3 :: 2.2792 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 :: 124.7217 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 174.2375 CA :: 45.3372 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3454 HA2 :: 3.8940 HA3 :: 3.9663 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.9691 Ave N Shift Values>> N :: 109.67(3.87) 1.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 174.3748 CA :: 62.1453 CB :: 70.0135 CG2 :: 21.5256 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 :: 7.9484 HA :: 4.3804 HB :: 4.2314 HG21 :: 1.1963 HG22 :: 1.1963 HG23 :: 1.1963 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 :: 114.1276 Ave N Shift Values>> N :: 115.42(4.75) 1.S36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 173.7776 CA :: 58.2924 CB :: 64.2119 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.5775 HB3 :: 3.8978 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) 1.T37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 179.1354 CA :: 63.2129 CB :: 70.7042 CG2 :: 22.1038 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 :: 7.8300 HA :: 4.1723 HB :: 4.2532 HG21 :: 1.1659 HG22 :: 1.1659 HG23 :: 1.1659 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 :: 120.6184 Ave N Shift Values>> N :: 115.42(4.75) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 34 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 37 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 37 #Suspicious: 0 C Shift Results: #Consistent: 144 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 190 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 0 N Shift Results: #Consistent: 35 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R18 HD2 = 2.2757(S), Expected = 3.12, Std = 0.2400, ChiSquare = 4.3495e-04 1.N19 HB2 = 0.4552(S), Expected = 2.81, Std = 0.3100, ChiSquare = 3.0512e-14 1.K33 HB2 = 0.5156(S), Expected = 1.78, Std = 0.2500, ChiSquare = 4.2457e-07 1.K33 HG2 = -0.2058(S), Expected = 1.37, Std = 0.2600, ChiSquare = 1.3547e-09 1.K33 HD2 = 0.3972(S), Expected = 1.61, Std = 0.2200, ChiSquare = 3.5332e-08 1.K33 HD3 = 0.8029(S), Expected = 1.60, Std = 0.2200, ChiSquare = 2.9100e-04 1.K33 HE2 = 2.1630(S), Expected = 2.92, Std = 0.1900, ChiSquare = 6.7705e-05