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 0.43 L 0.29 D 0.06 G 0.05 F 0.05 K 0.04 C 0.03 I 0.01 C Shift Assignments>> CA :: 43.285 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.721 HA3 :: 3.721 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.26 K 0.14 N 0.09 F 0.07 C 0.05 R 0.03 C Shift Assignments>> CA :: 53.916 CB :: 41.565 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 :: 8.333 HA :: 4.520 HB2 :: 2.331 HB3 :: 2.550 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 :: 120.857 Ave N Shift Values>> N :: 120.65(3.86) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 D 0.26 K 0.17 R 0.09 F 0.07 C 0.04 N 0.04 C Shift Assignments>> CA :: 54.322 CB :: 42.044 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.080 HA :: 4.485 HB2 :: 2.965 HB3 :: 2.802 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 :: 115.080 Ave N Shift Values>> N :: 120.17(4.64) 1.H4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.37 W 0.34 C 0.27 C Shift Assignments>> CA :: 55.713 CB :: 31.028 CD2 :: 119.585 CE1 :: 138.521 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 :: 8.662 HA :: 4.487 HB2 :: 2.919 HB3 :: 2.771 HD2 :: 6.877 HE1 :: 8.406 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 :: 126.608 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.32 R 0.21 C Shift Assignments>> CA :: 55.362 CB :: 33.645 CG :: 25.689 CD :: 29.238 CE :: 42.205 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 :: 8.303 HA :: 3.944 HB2 :: 2.000 HB3 :: 1.652 HG2 :: 1.504 HG3 :: 1.367 HD2 :: 1.652 HD3 :: 1.652 HE2 :: 2.980 HE3 :: 2.980 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 :: 122.632 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.62 C 0.37 C Shift Assignments>> CA :: 59.382 CB :: 38.923 CD1 :: 131.282 CE1 :: 131.657 CZ :: 130.174 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 :: 8.152 HA :: 3.664 HB2 :: 2.693 HB3 :: 2.587 HD1 :: 6.841 HD2 :: 6.841 HE1 :: 7.394 HE2 :: 7.394 HZ :: 7.346 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 :: 119.427 Ave N Shift Values>> N :: 120.45(4.18) 1.L7 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.93 L 0.06 C Shift Assignments>> CA :: 57.218 CB :: 38.113 CG :: 25.145 CD1 :: 21.800 CD2 :: 24.942 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 :: 8.727 HA :: 3.069 HB2 :: 1.478 HB3 :: 0.711 HG :: -0.575(S) HD11 :: -0.321(S) HD12 :: -0.321(S) HD13 :: -0.321(S) HD21 :: 0.143 HD22 :: 0.143 HD23 :: 0.143 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 :: 121.441 Ave N Shift Values>> N :: 121.86(3.9) 1.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 L 0.18 R 0.06 C 0.04 F 0.02 D 0.01 C Shift Assignments>> CA :: 44.768 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.017 HA2 :: 3.986 HA3 :: 3.399 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.584 Ave N Shift Values>> N :: 109.67(3.87) 1.W9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.51 C 0.48 C Shift Assignments>> CA :: 59.248 CB :: 28.986 CD1 :: 127.014 CE3 :: 121.024 CZ2 :: 114.254 CZ3 :: 123.057 CH2 :: 124.939 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 :: 8.512 HA :: 4.295 HB2 :: 3.233 HB3 :: 3.117 HD1 :: 7.087 HE1 :: 9.771 HE3 :: 7.788 HZ2 :: 7.425 HZ3 :: 7.417 HH2 :: 7.214 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 :: 125.709 NE1 :: 128.709 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.C10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.14 C 0.04 D 0.01 C Shift Assignments>> CA :: 54.127 CB :: 45.810 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.505 HA :: 4.256 HB2 :: 2.605 HB3 :: 3.172 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 :: 118.730 Ave N Shift Values>> N :: 120.17(4.64) 1.R11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.34 G 0.12 K 0.05 L 0.01 C Shift Assignments>> CA :: 58.441 CB :: 29.871 CG :: 26.016 CD :: 43.793 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 :: 6.732 HA :: 3.806 HB2 :: 1.399 HB3 :: 1.570 HG2 :: 1.455 HG3 :: 1.455 HD2 :: 3.193 HD3 :: 3.193 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 :: 128.514 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.G12 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>> CA :: 45.817 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.910 HA2 :: 4.034 HA3 :: 3.667 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.593 Ave N Shift Values>> N :: 109.67(3.87) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.48 C 0.38 K 0.11 I 0.01 C Shift Assignments>> CA :: 55.102 CB :: 30.328 CG :: 35.703 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 :: 7.306 HA :: 4.280 HB2 :: 2.413 HB3 :: 1.697 HG2 :: 2.078 HG3 :: 1.771 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 :: 118.506 Ave N Shift Values>> N :: 120.67(3.48) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.44 R 0.11 C Shift Assignments>> CA :: 58.097 CB :: 32.905 CG :: 24.658 CD :: 28.898 CE :: 42.042 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 :: 8.594 HA :: 4.007 HB2 :: 1.734 HB3 :: 1.734 HG2 :: 1.393 HG3 :: 1.393 HD2 :: 1.600 HD3 :: 1.600 HE2 :: 2.927 HE3 :: 2.927 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 :: 120.502 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.37 D 0.36 L 0.13 C 0.06 F 0.05 K 0.01 C Shift Assignments>> CA :: 52.003 CB :: 40.456 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 :: 8.104 HA :: 4.957 HB2 :: 2.347 HB3 :: 2.107 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 :: 118.769 Ave N Shift Values>> N :: 120.65(3.86) 1.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.91 C 0.05 R 0.01 C Shift Assignments>> CB :: 33.055 CG :: 26.526 CD :: 49.845 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 :: 4.659 HB2 :: 2.311 HB3 :: 2.136 HG2 :: 2.000 HG3 :: 1.601 HD2 :: 3.641 HD3 :: 3.641 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.C17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 K 0.23 L 0.2 D 0.14 C 0.09 I 0.03 R 0.03 N 0.01 C Shift Assignments>> CA :: 57.142 CB :: 41.279 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.677 HA :: 4.911 HB2 :: 2.501 HB3 :: 3.066 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 :: 115.530 Ave N Shift Values>> N :: 120.17(4.64) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.31 L 0.14 F 0.1 C 0.07 K 0.01 C Shift Assignments>> CA :: 53.807 CB :: 39.998 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.200 HA :: 4.445 HB2 :: 3.421 HB3 :: 2.529 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 :: 120.311 Ave N Shift Values>> N :: 120.17(4.64) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.37 K 0.16 I 0.06 C Shift Assignments>> CA :: 58.024 CB :: 29.584 CG :: 35.603 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 :: 8.109 HA :: 3.877 HB2 :: 1.709 HB3 :: 1.618 HG2 :: 1.716 HG3 :: 2.001 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 :: 117.788 Ave N Shift Values>> N :: 120.67(3.48) 1.H20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 W 0.34 H 0.28 C Shift Assignments>> CA :: 57.787 CB :: 26.552 CD2 :: 120.202 CE1 :: 136.987 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 :: 8.614 HA :: 4.295 HB2 :: 3.912 HB3 :: 3.588 HD2 :: 7.148 HE1 :: 8.436 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 :: 112.402 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 L 0.19 C 0.18 C Shift Assignments>> CA :: 53.475 CB :: 45.765 CG :: 26.419 CD1 :: 27.089 CD2 :: 24.526 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 :: 7.814 HA :: 5.285 HB2 :: 2.177 HB3 :: 1.033 HG :: 1.234 HD11 :: 0.579 HD12 :: 0.579 HD13 :: 0.579 HD21 :: -0.145 HD22 :: -0.145 HD23 :: -0.145 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 :: 118.131 Ave N Shift Values>> N :: 121.86(3.9) 1.T22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.71 C 0.28 C Shift Assignments>> CA :: 59.803 CB :: 70.913 CG2 :: 19.642 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.454 HA :: 4.508 HB :: 3.820 HG21 :: 0.923 HG22 :: 0.923 HG23 :: 0.923 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 115.598 Ave N Shift Values>> N :: 115.42(4.75) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.26 N 0.26 F 0.24 D 0.1 C 0.09 L 0.03 C Shift Assignments>> CB :: 39.188 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.661 HA :: 4.501 HB2 :: 2.770 HB3 :: 2.840 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 :: 119.403 Ave N Shift Values>> N :: 120.17(4.64) 1.H24 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> C 0.42 W 0.3 H 0.26 C Shift Assignments>> CA :: 59.239 CB :: 31.889 CD2 :: 118.681 CE1 :: 139.108 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 :: 8.463 HA :: 4.046 HB2 :: 3.141 HB3 :: 2.667 HD2 :: 7.192 HE1 :: 7.231 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 :: 133.838(S) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> CA :: 65.313 CB :: 31.644 CG1 :: 20.489 CG2 :: 20.598 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 :: 8.174 HA :: 3.526 HB :: 1.864 HG11 :: 0.756 HG12 :: 0.756 HG13 :: 0.756 HG21 :: 0.740 HG22 :: 0.740 HG23 :: 0.740 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 :: 127.264 Ave N Shift Values>> N :: 121.14(4.54) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.44 R 0.07 C Shift Assignments>> CA :: 57.247 CB :: 33.822 CG :: 24.799 CD :: 28.739 CE :: 41.947 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 :: 8.727 HA :: 4.211 HB2 :: 1.349 HB3 :: 1.434 HG2 :: 0.999 HG3 :: 1.219 HD2 :: 1.391 HD3 :: 1.443 HE2 :: 2.789 HE3 :: 2.789 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 :: 122.884 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H27 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> H 0.36 W 0.34 C 0.28 C Shift Assignments>> CA :: 56.877 CB :: 28.296 CD2 :: 119.163 CE1 :: 138.132 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 :: 8.605 HA :: 3.947 HB2 :: 0.932(S) HB3 :: 0.311(S) HD2 :: 5.287(S) HE1 :: 7.603 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 :: 118.441 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.08 C 0.03 C Shift Assignments>> CA :: 45.654 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.638 HA2 :: 3.155 HA3 :: 3.311 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 100.829 Ave N Shift Values>> N :: 109.67(3.87) 1.W29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.65 C 0.34 C Shift Assignments>> CA :: 54.301 CB :: 31.238 CD1 :: 126.458 CE3 :: 121.047 CZ2 :: 113.810 CZ3 :: 121.768 CH2 :: 124.068 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 :: 6.155 HA :: 5.430 HB2 :: 2.731 HB3 :: 2.512 HD1 :: 6.694 HE1 :: 10.026 HE3 :: 7.332 HZ2 :: 6.628 HZ3 :: 7.090 HH2 :: 6.797 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 :: 110.737 NE1 :: 130.324 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.C30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.25 K 0.24 D 0.18 F 0.13 R 0.07 C 0.06 N 0.02 C Shift Assignments>> CA :: 55.962 CB :: 41.818 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.638 HA :: 5.001 HB2 :: 2.712 HB3 :: 3.182 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 :: 119.102 Ave N Shift Values>> N :: 120.17(4.64) 1.V31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.91 V 0.07 I 0.01 C Shift Assignments>> CA :: 59.505 CB :: 35.483 CG1 :: 18.575 CG2 :: 22.689 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 :: 9.521 HA :: 4.973 HB :: 2.697 HG11 :: 1.039 HG12 :: 1.039 HG13 :: 1.039 HG21 :: 1.280 HG22 :: 1.280 HG23 :: 1.280 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 :: 116.549 Ave N Shift Values>> N :: 121.14(4.54) 1.W32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.52 C 0.47 C Shift Assignments>> CA :: 58.184 CB :: 29.560 CD1 :: 127.973 CE3 :: 121.751 CZ2 :: 114.246 CZ3 :: 121.700 CH2 :: 124.561 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 :: 7.795 HA :: 4.916 HB2 :: 3.032 HB3 :: 3.456 HD1 :: 7.096 HE1 :: 8.822 HE3 :: 7.711 HZ2 :: 7.058 HZ3 :: 7.004 HH2 :: 7.080 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 :: 121.520 NE1 :: 128.632 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.D33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 L 0.22 N 0.14 F 0.09 K 0.08 C 0.05 R 0.01 C Shift Assignments>> CA :: 53.839 CB :: 41.066 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 :: 8.750 HA :: 4.448 HB2 :: 2.739 HB3 :: 2.317 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 :: 123.980 Ave N Shift Values>> N :: 120.65(3.86) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> CA :: 45.495 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.761 HA2 :: 3.469 HA3 :: 3.913 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.987 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 0.92 C 0.07 C Shift Assignments>> CA :: 62.493 CB :: 70.346 CG2 :: 21.463 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 :: 8.232 HA :: 4.280 HB :: 4.234 HG21 :: 1.114 HG22 :: 1.114 HG23 :: 1.114 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 :: 113.492 Ave N Shift Values>> N :: 115.42(4.75) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.65 C 0.34 C Shift Assignments>> CA :: 60.550 CB :: 38.635 CG1 :: 27.020 CG2 :: 17.246 CD1 :: 12.594 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 :: 7.895 HA :: 3.945 HB :: 1.651 HG12 :: 1.276 HG13 :: 1.013 HG21 :: 0.665 HG22 :: 0.665 HG23 :: 0.665 HD11 :: 0.606 HD12 :: 0.606 HD13 :: 0.606 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 :: 122.055 Ave N Shift Values>> N :: 121.46(4.28) 1.NH237 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 33 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 36 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 36 #Suspicious: 0 C Shift Results: #Consistent: 121 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 226 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 0 N Shift Results: #Consistent: 36 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.L7 HG = -0.575(S), Expected = 1.51, Std = 0.3300, ChiSquare = 2.6466e-10 1.L7 HD11 = -0.321(S), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3077e-04 1.L7 HD12 = -0.321(S), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3077e-04 1.L7 HD13 = -0.321(S), Expected = 0.75, Std = 0.2800, ChiSquare = 1.3077e-04 1.H24 N = 133.838(S), Expected = 119.69, Std = 4.0000, ChiSquare = 4.0470e-04 1.H27 HB2 = 0.932(S), Expected = 3.10, Std = 0.3600, ChiSquare = 1.7204e-09 1.H27 HB3 = 0.311(S), Expected = 3.04, Std = 0.3800, ChiSquare = 6.8911e-13 1.H27 HD2 = 5.287(S), Expected = 7.00, Std = 0.4300, ChiSquare = 6.7845e-05