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 F 0.05 G 0.05 K 0.04 C 0.03 C Shift Assignments>> CA :: 43.256 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.730 HA3 :: 3.730 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 0.38 N 0.2 L 0.2 F 0.09 C 0.06 K 0.05 C Shift Assignments>> CA :: 53.626 CB :: 40.762 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 :: 8.344 HA :: 4.541 HB2 :: 2.398 HB3 :: 2.611 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 :: 120.238 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 0.27 K 0.17 R 0.08 F 0.07 C 0.04 N 0.04 C Shift Assignments>> CA :: 54.348 CB :: 41.995 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.107 HA :: 4.481 HB2 :: 2.795 HB3 :: 2.978 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 :: 115.555 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 0.36 C 0.26 C Shift Assignments>> CA :: 55.732 CB :: 30.293 CD2 :: 119.984 CE1 :: 138.274 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 :: 8.733 HA :: 4.433 HB2 :: 2.916 HB3 :: 2.775 HD2 :: 7.007 HE1 :: 8.694 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 :: 118.693 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> K 0.43 C 0.32 R 0.23 C Shift Assignments>> CA :: 55.452 CB :: 33.667 CG :: 25.783 CD :: 29.297 CE :: 42.238 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 :: 8.259 HA :: 3.902 HB2 :: 2.010 HB3 :: 1.647 HG2 :: 1.357 HG3 :: 1.491 HD2 :: 1.655 HD3 :: 1.655 HE2 :: 2.981 HE3 :: 2.981 HZ1 :: 7.439(U) HZ2 :: 7.439(U) HZ3 :: 7.439(U) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.123 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 0.68 C 0.31 C Shift Assignments>> CA :: 59.171 CB :: 40.042 CD2 :: 131.248 CE1 :: 131.666 CZ :: 130.120 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 :: 8.143 HA :: 3.585 HB2 :: 2.557 HB3 :: 2.557 HD1 :: 6.786 HD2 :: 6.786 HE1 :: 7.397 HE2 :: 7.397 HZ :: 7.396 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 :: 119.506 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 0.87 L 0.12 C Shift Assignments>> CA :: 57.278 CB :: 38.262 CG :: 24.937 CD1 :: 25.093 CD2 :: 21.901 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 :: 8.551 HA :: 3.023 HB2 :: 1.478 HB3 :: 0.713 HG :: 0.148(S) HD11 :: -0.628(S) HD12 :: -0.628(S) HD13 :: -0.628(S) HD21 :: -0.347(S) HD22 :: -0.347(S) HD23 :: -0.347(S) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.615 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 0.73 L 0.15 R 0.04 C 0.03 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.929 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.003 HA2 :: 4.013 HA3 :: 3.410 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.716 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 0.52 C 0.47 C Shift Assignments>> CA :: 59.501 CB :: 29.005 CD1 :: 126.977 CE3 :: 121.039 CZ2 :: 114.256 CZ3 :: 122.962 CH2 :: 124.835 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 :: 8.623 HA :: 4.247 HB2 :: 3.275 HB3 :: 3.096 HD1 :: 7.097 HE1 :: 9.755 HE3 :: 7.821 HZ2 :: 7.442 HZ3 :: 7.442 HH2 :: 7.203 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 :: 126.261 NE1 :: 128.734 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 0.77 L 0.15 C 0.04 D 0.01 C Shift Assignments>> CA :: 54.323 CB :: 45.802 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.504 HA :: 4.205 HB2 :: 3.212 HB3 :: 2.536 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 :: 119.689 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 0.51 R 0.26 G 0.19 K 0.02 C Shift Assignments>> CA :: 58.359 CB :: 30.329 CG :: 25.628 CD :: 44.121 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 :: 6.615 HA :: 3.742 HB2 :: 1.481 HB3 :: 1.422 HG2 :: 1.464 HG3 :: 1.464 HD2 :: 3.212 HD3 :: 3.212 HE :: 7.261 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 :: 129.039 NE :: 84.757 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 0.88 L 0.07 C 0.03 C Shift Assignments>> CA :: 45.997 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.884 HA2 :: 3.688 HA3 :: 3.989 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.149 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>> K 0.46 P 0.29 R 0.24 C Shift Assignments>> CB :: 28.319 CG :: 32.378 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 :: 7.339 HA :: 4.714 HB2 :: 1.645 HB3 :: 2.479 HG2 :: 1.985 HG3 :: 2.145 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 :: 118.295 Ave N Shift Values>> N :: 120.67(3.48) 1.P14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> CA :: 63.964 CB :: 32.079 CG :: 27.018 CD :: 50.624 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 :: 4.335 HB2 :: 2.166 HB3 :: 1.931 HG2 :: 2.027 HG3 :: 1.962 HD2 :: 3.666 HD3 :: 4.044 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.D15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.37 D 0.36 L 0.12 C 0.06 F 0.04 K 0.01 C Shift Assignments>> CA :: 51.404 CB :: 40.599 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 :: 7.409 HA :: 5.007 HB2 :: 2.130 HB3 :: 2.406 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 :: 117.119 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 0.53 C 0.46 C Shift Assignments>> CA :: 61.940 CB :: 33.191 CG :: 26.591 CD :: 49.977 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 :: 4.649 HB2 :: 2.326 HB3 :: 2.154 HG2 :: 1.604 HG3 :: 2.015 HD2 :: 3.623 HD3 :: 3.675 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>> K 0.25 F 0.23 L 0.21 D 0.14 C 0.09 R 0.04 N 0.01 C Shift Assignments>> CA :: 57.126 CB :: 41.395 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.736 HA :: 4.909 HB2 :: 2.489 HB3 :: 3.004 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 :: 115.813 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 0.32 L 0.13 F 0.1 C 0.08 C Shift Assignments>> CA :: 53.815 CB :: 39.933 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.074 HA :: 4.448 HB2 :: 3.426 HB3 :: 2.487 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 :: 120.219 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>> C 0.41 K 0.39 E 0.12 R 0.06 C Shift Assignments>> CA :: 57.799 CB :: 28.900 CG :: 33.962 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 :: 8.011 HA :: 3.884 HB2 :: 1.769 HB3 :: 1.612 HG2 :: 2.019 HG3 :: 1.769 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 :: 117.425 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 0.39 W 0.32 H 0.27 C Shift Assignments>> CA :: 57.440 CB :: 26.302 CD2 :: 119.819 CE1 :: 136.573 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 :: 8.627 HA :: 4.202 HB2 :: 3.832 HB3 :: 3.245 HD2 :: 7.185 HE1 :: 8.543 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 :: 112.356 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L21 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.59 C 0.2 L 0.19 C Shift Assignments>> CA :: 53.621 CB :: 45.836 CG :: 26.322 CD1 :: 27.068 CD2 :: 24.665 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 :: 7.738 HA :: 5.091 HB2 :: 2.059 HB3 :: 0.934 HG :: 1.095 HD11 :: 0.464 HD12 :: 0.464 HD13 :: 0.464 HD21 :: -0.441(S) HD22 :: -0.441(S) HD23 :: -0.441(S) Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 117.948 Ave N Shift Values>> N :: 121.86(3.9) 1.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> CA :: 56.556 CB :: 65.996 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.268 HA :: 4.561 HB2 :: 3.574 HB3 :: 3.574 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 :: 114.513 Ave N Shift Values>> N :: 116.28(3.52) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.25 N 0.24 D 0.2 C 0.18 L 0.09 E 0.01 HN Overlap>> 1.D33 1.D33 C Shift Assignments>> CA :: 55.598 CB :: 38.941 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.984 HA :: 4.440 HB2 :: 2.849 HB3 :: 2.730 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 :: 123.285 Ave N Shift Values>> N :: 120.17(4.64) 1.S24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.933 CB :: 63.244 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.967 HA :: 4.197 HB2 :: 4.071 HB3 :: 3.598 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 :: 124.556 Ave N Shift Values>> N :: 116.28(3.52) 1.R25 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> C 0.45 R 0.44 K 0.04 G 0.04 C Shift Assignments>> CA :: 58.971 CB :: 29.602 CG :: 27.453 CD :: 43.025 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 :: 9.177 HA :: 3.835 HB2 :: 1.706 HB3 :: 1.706 HG2 :: 1.487 HG3 :: 1.598 HD2 :: 3.081 HD3 :: 3.081 HE :: 7.100 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 :: 134.507(S) NE :: 84.361 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.K26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.45 C 0.45 R 0.09 C Shift Assignments>> CA :: 58.057 CB :: 33.037 CG :: 24.506 CD :: 28.701 CE :: 41.806 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 :: 7.812 HA :: 3.774 HB2 :: 0.909(S) HB3 :: 1.324 HG2 :: 0.663 HG3 :: 0.852 HD2 :: 1.357 HD3 :: 1.332 HE2 :: 2.744 HE3 :: 2.744 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 :: 117.170 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 0.38 W 0.36 C 0.25 C Shift Assignments>> CA :: 55.498 CB :: 27.766 CD2 :: 120.253 CE1 :: 137.370 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 :: 7.441 HA :: 4.120 HB2 :: 1.132(S) HB3 :: 0.371(S) HD2 :: 6.862 HE1 :: 8.618 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 :: 110.834 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 0.85 L 0.09 C 0.02 R 0.01 C Shift Assignments>> CA :: 45.323 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.651 HA2 :: 3.056 HA3 :: 3.271 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.416 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 0.64 C 0.35 C Shift Assignments>> CA :: 54.135 CB :: 31.404 CD1 :: 127.014 CE3 :: 121.248 CZ2 :: 113.659 CZ3 :: 122.041 CH2 :: 124.223 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 :: 5.984 HA :: 5.361 HB2 :: 2.518 HB3 :: 2.768 HD1 :: 6.711 HE1 :: 10.172 HE3 :: 7.457 HZ2 :: 6.719 HZ3 :: 7.225 HH2 :: 6.987 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 :: 110.809 NE1 :: 131.104 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 0.25 D 0.18 F 0.14 R 0.07 C 0.06 N 0.02 C Shift Assignments>> CA :: 56.065 CB :: 41.770 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.545 HA :: 4.891 HB2 :: 3.133 HB3 :: 2.621 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 :: 119.264 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 0.92 V 0.07 C Shift Assignments>> CA :: 59.338 CB :: 35.256 CG1 :: 22.859 CG2 :: 17.924 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 :: 9.378 HA :: 4.835 HB :: 2.484 HG11 :: 1.172 HG12 :: 1.172 HG13 :: 1.172 HG21 :: 0.848 HG22 :: 0.848 HG23 :: 0.848 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 :: 116.891 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 :: 58.116 CB :: 29.598 CD1 :: 127.930 CE3 :: 122.147 CZ2 :: 114.029 CZ3 :: 121.315 CH2 :: 124.361 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 :: 7.536 HA :: 4.599 HB2 :: 2.621 HB3 :: 2.621 HD1 :: 6.755 HE1 :: 8.304 HE3 :: 7.500 HZ2 :: 7.111 HZ3 :: 6.982 HH2 :: 7.114 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 :: 121.248 NE1 :: 127.451 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>> N 0.4 D 0.22 F 0.15 C 0.13 L 0.07 E 0.01 HN Overlap>> 1.C23 1.C23 C Shift Assignments>> CA :: 54.463 CB :: 38.930 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 :: 8.892 HA :: 4.497 HB2 :: 2.546 HB3 :: 2.546 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 :: 123.261 Ave N Shift Values>> N :: 120.65(3.86) 1.W34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 1 C Shift Assignments>> CB :: 28.786 CD1 :: 127.117 CE3 :: 120.406 CZ2 :: 114.631 CZ3 :: 121.907 CH2 :: 124.644 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 :: 7.971 HA :: 4.708 HB2 :: 3.236 HB3 :: 3.327 HD1 :: 7.165 HE1 :: 9.772 HE3 :: 7.531 HZ2 :: 6.889 HZ3 :: 6.813 HH2 :: 6.753 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 :: 120.413 NE1 :: 129.547 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 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 :: 62.555 CB :: 69.860 CG2 :: 21.505 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 :: 7.975 HA :: 4.233 HB :: 4.149 HG21 :: 0.979 HG22 :: 0.979 HG23 :: 0.979 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 :: 114.539 Ave N Shift Values>> N :: 115.42(4.75) 1.V36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.66 C 0.33 C Shift Assignments>> CA :: 62.264 CB :: 32.409 CG1 :: 21.081 CG2 :: 20.415 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 :: 7.647 HA :: 3.966 HB :: 1.966 HG11 :: 0.827 HG12 :: 0.827 HG13 :: 0.827 HG21 :: 0.827 HG22 :: 0.827 HG23 :: 0.827 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.048 Ave N Shift Values>> N :: 121.14(4.54) 1.NH237 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 30 #Clerical: 1 #Suspicious: 5 #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: 122 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 219 #Duplicate: 0 #Unknown: 3 #Suspicious: 13 #Anomalous: 0 N Shift Results: #Consistent: 38 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.K5 HZ1 = 7.439(U) 1.K5 HZ2 = 7.439(U) 1.K5 HZ3 = 7.439(U) 1.L7 HG = 0.148(S), Expected = 1.51, Std = 0.3300, ChiSquare = 3.6709e-05 1.L7 HD11 = -0.628(S), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5915e-07 1.L7 HD12 = -0.628(S), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5915e-07 1.L7 HD13 = -0.628(S), Expected = 0.75, Std = 0.2800, ChiSquare = 8.5915e-07 1.L7 HD21 = -0.347(S), Expected = 0.73, Std = 0.2900, ChiSquare = 2.0418e-04 1.L7 HD22 = -0.347(S), Expected = 0.73, Std = 0.2900, ChiSquare = 2.0418e-04 1.L7 HD23 = -0.347(S), Expected = 0.73, Std = 0.2900, ChiSquare = 2.0418e-04 1.L21 HD21 = -0.441(S), Expected = 0.73, Std = 0.2900, ChiSquare = 5.3925e-05 1.L21 HD22 = -0.441(S), Expected = 0.73, Std = 0.2900, ChiSquare = 5.3925e-05 1.L21 HD23 = -0.441(S), Expected = 0.73, Std = 0.2900, ChiSquare = 5.3925e-05 1.R25 N = 134.507(S), Expected = 120.80, Std = 3.6800, ChiSquare = 1.9553e-04 1.K26 HB2 = 0.909(S), Expected = 1.78, Std = 0.2500, ChiSquare = 4.9398e-04 1.H27 HB2 = 1.132(S), Expected = 3.10, Std = 0.3600, ChiSquare = 4.5858e-08 1.H27 HB3 = 0.371(S), Expected = 3.04, Std = 0.3800, ChiSquare = 2.1609e-12