Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.005 CA :: 58.711 CB :: 63.730 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.441 HB2 :: 3.878 HB3 :: 3.878 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 174.008 CA :: 45.360 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.327 HA2 :: 3.893 HA3 :: 3.893 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.531 Ave N Shift Values>> N :: 109.91(4.29) 1.M8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.39 A 0.13 C Shift Assignments>> C :: 175.719 CA :: 55.582 CB :: 32.786 CG :: 31.799 CE :: 16.946 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.042 HA :: 4.336 HB2 :: 1.804 HB3 :: 1.866 HG2 :: 2.358 HG3 :: 2.316 HE1 :: 1.991 HE2 :: 1.991 HE3 :: 1.991 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 119.655 Ave N Shift Values>> N :: 120.1(3.88) 1.W9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.42 H 0.03 HN Overlap>> 1.A28 1.A28 C Shift Assignments>> C :: 175.894 CA :: 57.104 CB :: 29.650 CD1 :: 126.973 CE3 :: 120.894 CZ2 :: 114.549 CZ3 :: 121.978 CH2 :: 124.509 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.143 HA :: 4.601 HB2 :: 3.068 HB3 :: 3.068 HD1 :: 7.012 HE1 :: 9.846 HE3 :: 7.544 HZ2 :: 7.381 HZ3 :: 7.060 HH2 :: 7.118 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 122.168 NE1 :: 129.027 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.745 CA :: 58.032 CB :: 63.886 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.784 HA :: 4.324 HB2 :: 3.590 HB3 :: 3.638 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.396 Ave N Shift Values>> N :: 116.3(3.95) 1.W11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.52 C 0.43 H 0.04 C Shift Assignments>> C :: 175.605 CA :: 57.273 CB :: 29.750 CD1 :: 127.206 CE3 :: 120.597 CZ2 :: 114.654 CZ3 :: 121.916 CH2 :: 124.495 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.791 HA :: 4.579 HB2 :: 3.109 HB3 :: 3.279 HD1 :: 7.126 HE1 :: 10.032 HE3 :: 7.476 HZ2 :: 7.379 HZ3 :: 7.058 HH2 :: 7.114 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 122.282 NE1 :: 129.422 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.19 C 0.12 K 0.12 N 0.11 F 0.1 R 0.02 HN Overlap>> 1.V25 1.D16 1.V25 1.D16 C Shift Assignments>> C :: 175.949 CA :: 54.396 CB :: 40.981 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.208 HA :: 4.566 HB2 :: 2.572 HB3 :: 2.509 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.001 Ave N Shift Values>> N :: 120.73(4.2) 1.V13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.7 C 0.29 C Shift Assignments>> C :: 176.018 CA :: 61.948 CB :: 33.078 CG1 :: 21.634 CG2 :: 20.357 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.778 HA :: 4.126 HB :: 2.056 HG11 :: 0.886 HG12 :: 0.886 HG13 :: 0.886 HG21 :: 0.865 HG22 :: 0.865 HG23 :: 0.865 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.749 Ave N Shift Values>> N :: 121.02(4.96) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 M 0.09 K 0.07 I 0.05 Q 0.03 C Shift Assignments>> C :: 176.896 CA :: 56.669 CB :: 30.230 CG :: 36.428 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.438 HA :: 4.316 HB2 :: 2.098 HB3 :: 1.952 HG2 :: 2.269 HG3 :: 2.311 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.530 Ave N Shift Values>> N :: 120.68(3.68) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.15 R 0.14 C 0.13 W 0.12 K 0.11 Q 0.1 E 0.08 H 0.07 L 0.04 C Shift Assignments>> C :: 174.184 CA :: 59.090 CB :: 27.973 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.314 HA :: 4.327 HB2 :: 2.832 HB3 :: 2.832 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 119.114 Ave N Shift Values>> N :: 119.95(4.79) 1.D16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.18 C 0.13 N 0.13 F 0.11 K 0.1 R 0.01 HN Overlap>> 1.D12 1.D12 C Shift Assignments>> C :: 176.248 CA :: 54.601 CB :: 40.716 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.317 HA :: 4.566 HB2 :: 2.742 HB3 :: 2.696 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.016 Ave N Shift Values>> N :: 120.73(4.2) 1.T17 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>> C :: 173.239 CA :: 62.022 CB :: 70.835 CG2 :: 21.700 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.066 HA :: 4.177 HB :: 3.754 HG21 :: 0.890 HG22 :: 0.890 HG23 :: 0.890 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.390 Ave N Shift Values>> N :: 115.7(5.05) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.16 C 0.15 E 0.13 R 0.12 H 0.09 V 0.07 Q 0.06 K 0.06 M 0.05 I 0.05 C Shift Assignments>> C :: 177.133 CA :: 59.259 CB :: 30.839 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.412 HA :: 4.217 HB2 :: 2.260 HB3 :: 3.720 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 127.684 Ave N Shift Values>> N :: 119.95(4.79) 1.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.54 M 0.36 C 0.04 L 0.02 V 0.01 C Shift Assignments>> C :: 177.571 CA :: 54.217 CB :: 19.597 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.431 HA :: 4.045 HB1 :: 1.395 HB2 :: 1.395 HB3 :: 1.395 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 132.770 Ave N Shift Values>> N :: 123.23(3.7) 1.I20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.9 C 0.09 C Shift Assignments>> C :: 176.483 CA :: 64.443 CB :: 38.500 CG1 :: 28.238 CG2 :: 17.072 CD1 :: 13.492 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.012 HA :: 3.743 HB :: 1.783 HG12 :: 1.117 HG13 :: 0.338 HG21 :: 1.001 HG22 :: 1.001 HG23 :: 1.001 HD11 :: 0.158 HD12 :: 0.158 HD13 :: 0.158 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 115.776 Ave N Shift Values>> N :: 121.6(4.72) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 K 0.16 M 0.13 Q 0.12 V 0.09 W 0.08 R 0.06 E 0.05 H 0.05 C Shift Assignments>> C :: 175.678 CA :: 58.582 CB :: 33.106 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.528 HA :: 4.993 HB2 :: 3.111 HB3 :: 3.288 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 116.320 Ave N Shift Values>> N :: 119.95(4.79) 1.R22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 L 0.31 K 0.22 R 0.08 G 0.05 C Shift Assignments>> C :: 174.660 CA :: 58.241 CB :: 26.269 CG :: 27.593 CD :: 43.006 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.599 HA :: 3.754 HB2 :: 2.048 HB3 :: 2.206 HG2 :: 1.375 HG3 :: 1.502 HD2 :: 3.031 HD3 :: 3.031 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 117.031 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.V23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.68 C 0.31 C Shift Assignments>> C :: 176.160 CA :: 62.003 CB :: 33.267 CG1 :: 20.790 CG2 :: 22.932 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.515 HA :: 4.314 HB :: 2.509 HG11 :: 1.209 HG12 :: 1.209 HG13 :: 1.209 HG21 :: 1.039 HG22 :: 1.039 HG23 :: 1.039 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.265 Ave N Shift Values>> N :: 121.02(4.96) 1.Q24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.24 K 0.18 Q 0.17 I 0.05 M 0.03 R 0.01 C Shift Assignments>> C :: 177.495 CA :: 57.962 CB :: 29.031 CG :: 35.028 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.622 HA :: 4.213 HB2 :: 2.065 HB3 :: 2.151 HG2 :: 2.473 HG3 :: 2.371 HE21 :: 6.780 HE22 :: 7.588 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 125.907 NE2 :: 112.857 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 HN Overlap>> 1.D12 1.D12 C Shift Assignments>> C :: 174.177 CA :: 64.750 CB :: 31.767 CG1 :: 20.762 CG2 :: 21.242 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.169 HA :: 3.068 HB :: 1.542 HG11 :: 0.460 HG12 :: 0.460 HG13 :: 0.460 HG21 :: 0.485 HG22 :: 0.485 HG23 :: 0.485 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.983 Ave N Shift Values>> N :: 121.02(4.96) 1.M26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.43 C 0.38 A 0.17 C Shift Assignments>> C :: 176.850 CA :: 55.352 CB :: 31.274 CG :: 32.849 CE :: 17.133 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.667 HA :: 4.379 HB2 :: 1.974 HB3 :: 2.144 HG2 :: 2.491 HG3 :: 2.697 HE1 :: 2.167 HE2 :: 2.167 HE3 :: 2.167 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 112.455 Ave N Shift Values>> N :: 120.1(3.88) 1.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.25 C 0.11 K 0.1 R 0.09 N 0.07 F 0.04 G 0.02 C Shift Assignments>> C :: 175.144 CA :: 52.646 CB :: 42.271 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.614 HA :: 4.849 HB2 :: 2.684 HB3 :: 2.684 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.415 Ave N Shift Values>> N :: 120.73(4.2) 1.A28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.14 C 0.02 L 0.01 HN Overlap>> 1.W9 1.W9 C Shift Assignments>> C :: 176.688 CA :: 51.693 CB :: 19.654 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.224 HA :: 4.608 HB1 :: 1.376 HB2 :: 1.376 HB3 :: 1.376 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.188 Ave N Shift Values>> N :: 123.23(3.7) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.14 E 0.13 K 0.13 Q 0.12 C 0.12 H 0.11 R 0.09 I 0.06 M 0.02 L 0.01 V 0.01 C Shift Assignments>> C :: 174.902 CA :: 58.272 CB :: 29.132 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.436 HA :: 3.763 HB2 :: 1.755 HB3 :: 3.095 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 124.158 Ave N Shift Values>> N :: 119.95(4.79) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.38 R 0.06 HN Overlap>> 1.Q33 1.Q33 C Shift Assignments>> C :: 180.325 CA :: 58.272 CB :: 41.498 CG :: 27.189 CD1 :: 25.191 CD2 :: 22.824 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.688 HA :: 3.791 HB2 :: 1.462 HB3 :: 1.680 HG :: 1.777 HD11 :: 0.926 HD12 :: 0.926 HD13 :: 0.926 HD21 :: 0.856 HD22 :: 0.856 HD23 :: 0.856 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.213 Ave N Shift Values>> N :: 121.98(4.07) 1.R31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.37 K 0.08 G 0.05 L 0.01 C Shift Assignments>> C :: 178.527 CA :: 59.586 CB :: 29.636 CG :: 27.449 CD :: 42.938 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.931 HA :: 4.086 HB2 :: 1.914 HB3 :: 1.914 HG2 :: 1.696 HG3 :: 1.554 HD2 :: 3.196 HD3 :: 3.061 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.017 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.C32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 V 0.19 P 0.17 C 0.08 W 0.02 C Shift Assignments>> C :: 179.139 CA :: 65.285 CB :: 29.200 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.609 HA :: 3.791 HB2 :: 2.535 HB3 :: 2.756 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 124.396 Ave N Shift Values>> N :: 119.95(4.79) 1.Q33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 K 0.2 Q 0.2 E 0.15 I 0.05 R 0.03 M 0.02 HN Overlap>> 1.L30 1.L30 C Shift Assignments>> C :: 178.965 CA :: 59.576 CB :: 28.848 CG :: 34.216 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.644 HA :: 3.949 HB2 :: 1.931 HB3 :: 2.150 HG2 :: 2.179 HG3 :: 2.479 HE21 :: 6.986 HE22 :: 7.875 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.210 NE2 :: 113.473 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.44 C 0.03 I 0.02 C Shift Assignments>> C :: 179.429 CA :: 54.775 CB :: 18.438 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.686 HA :: 4.124 HB1 :: 1.554 HB2 :: 1.554 HB3 :: 1.554 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.581 Ave N Shift Values>> N :: 123.23(3.7) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.37 M 0.12 K 0.06 Q 0.03 I 0.03 C Shift Assignments>> C :: 175.248 CA :: 55.564 CB :: 30.426 CG :: 36.506 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.638 HA :: 4.321 HB2 :: 1.688 HB3 :: 2.253 HG2 :: 2.411 HG3 :: 2.220 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 113.953 Ave N Shift Values>> N :: 120.68(3.68) 1.N36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 N 0.27 E 0.16 F 0.07 M 0.06 D 0.04 K 0.02 I 0.01 C Shift Assignments>> C :: 175.320 CA :: 54.617 CB :: 37.120 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.767 HA :: 4.629 HB2 :: 2.852 HB3 :: 3.157 HD21 :: 6.847 HD22 :: 7.591 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 116.591 ND2 :: 113.248 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 C 0.34 R 0.19 M 0.04 G 0.03 C Shift Assignments>> C :: 177.039 CA :: 54.886 CB :: 33.096 CG :: 24.413 CD :: 29.151 CE :: 42.884 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.468 HA :: 4.794 HB2 :: 1.502 HB3 :: 2.217 HG2 :: 1.341 HG3 :: 1.503 HD2 :: 1.681 HD3 :: 1.758 HE2 :: 3.022 HE3 :: 3.022 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 118.553 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 I 0.17 K 0.13 E 0.12 Q 0.11 P 0.05 R 0.03 C Shift Assignments>> C :: 178.098 CA :: 60.718 CB :: 27.878 CG :: 34.634 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.146 HA :: 3.636 HB2 :: 2.084 HB3 :: 1.994 HG2 :: 2.546 HG3 :: 2.086 HE21 :: 7.134 HE22 :: 7.735 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.667 NE2 :: 112.064 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.34 I 0.16 K 0.09 Q 0.03 M 0.02 C Shift Assignments>> C :: 176.708 CA :: 58.594 CB :: 29.128 CG :: 36.379 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.880 HA :: 4.082 HB2 :: 2.026 HB3 :: 1.961 HG2 :: 2.297 HG3 :: 2.297 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.217 Ave N Shift Values>> N :: 120.68(3.68) 1.D40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.25 D 0.24 K 0.15 C 0.1 R 0.1 F 0.06 N 0.05 C Shift Assignments>> C :: 174.785 CA :: 54.144 CB :: 41.995 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.697 HA :: 4.709 HB2 :: 2.610 HB3 :: 2.882 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 117.169 Ave N Shift Values>> N :: 120.73(4.2) 1.C41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.27 C 0.15 W 0.15 E 0.08 K 0.06 R 0.06 V 0.05 H 0.05 Q 0.05 P 0.02 M 0.01 C Shift Assignments>> C :: 175.410 CA :: 60.919 CB :: 29.157 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.514 HA :: 4.427 HB2 :: 3.178 HB3 :: 3.087 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 126.975 Ave N Shift Values>> N :: 119.95(4.79) 1.V42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 V 0.3 I 0.02 C Shift Assignments>> C :: 175.670 CA :: 60.146 CB :: 35.156 CG1 :: 21.388 CG2 :: 18.645 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.112 HA :: 4.975 HB :: 2.394 HG11 :: 0.968 HG12 :: 0.968 HG13 :: 0.968 HG21 :: 0.990 HG22 :: 0.990 HG23 :: 0.990 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.024 Ave N Shift Values>> N :: 121.02(4.96) 1.V43 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.7 C 0.29 C Shift Assignments>> C :: 173.968 CA :: 62.518 CB :: 33.345 CG1 :: 20.713 CG2 :: 23.412 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.848 HA :: 4.260 HB :: 1.852 HG11 :: -0.140(S) HG12 :: -0.140(S) HG13 :: -0.140(S) HG21 :: 0.865 HG22 :: 0.865 HG23 :: 0.865 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 125.950 Ave N Shift Values>> N :: 121.02(4.96) 1.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 V 0.17 I 0.05 C Shift Assignments>> C :: 172.429 CA :: 59.271 CB :: 36.178 CG1 :: 20.484 CG2 :: 23.359 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.845 HA :: 5.388 HB :: 2.203 HG11 :: 1.240 HG12 :: 1.240 HG13 :: 1.240 HG21 :: 1.444 HG22 :: 1.444 HG23 :: 1.444 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.854 Ave N Shift Values>> N :: 121.02(4.96) 1.W45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 W 0.46 H 0.01 C Shift Assignments>> C :: 177.274 CA :: 57.208 CB :: 33.010 CD1 :: 126.806 CE3 :: 121.385 CZ2 :: 114.597 CZ3 :: 122.232 CH2 :: 124.304 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 9.106 HA :: 5.258 HB2 :: 3.129 HB3 :: 3.129 HD1 :: 6.988 HE1 :: 9.915 HE3 :: 7.418 HZ2 :: 7.289 HZ3 :: 6.780 HH2 :: 6.956 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 125.533 NE1 :: 129.010 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.39 L 0.23 R 0.2 C 0.1 F 0.02 D 0.02 C Shift Assignments>> C :: 177.420 CA :: 44.344 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.161 HA2 :: 3.442 HA3 :: 4.231 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.325 Ave N Shift Values>> N :: 109.91(4.29) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.34 I 0.21 K 0.05 M 0.02 Q 0.01 C Shift Assignments>> C :: 176.642 CA :: 59.298 CB :: 29.703 CG :: 36.624 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.686 HA :: 3.993 HB2 :: 1.816 HB3 :: 2.000 HG2 :: 2.149 HG3 :: 2.057 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 125.319 Ave N Shift Values>> N :: 120.68(3.68) 1.C48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.14 W 0.14 R 0.13 E 0.12 H 0.1 K 0.1 M 0.1 Q 0.06 V 0.04 I 0.02 C Shift Assignments>> C :: 174.655 CA :: 58.190 CB :: 31.333 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.736 HA :: 4.391 HB2 :: 3.304 HB3 :: 2.737 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 115.087 Ave N Shift Values>> N :: 119.95(4.79) 1.N49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.2 N 0.18 F 0.11 M 0.05 D 0.04 I 0.03 K 0.02 L 0.01 C Shift Assignments>> C :: 174.161 CA :: 55.499 CB :: 37.297 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.003 HA :: 4.422 HB2 :: 2.982 HB3 :: 2.982 HD21 :: 6.798 HD22 :: 7.381 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 114.164 ND2 :: 112.607 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.H50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 W 0.33 H 0.28 C Shift Assignments>> C :: 173.001 CA :: 59.168 CB :: 32.011 CD2 :: 118.864 CE1 :: 137.731 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.976 HA :: 4.783 HB2 :: 2.958 HB3 :: 3.602 HD2 :: 7.245 HE1 :: 7.790 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 120.023 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.S51 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.97 T 0.01 C Shift Assignments>> C :: 171.938 CA :: 54.874 CB :: 65.728 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.096 HA :: 5.472 HB2 :: 2.538(S) HB3 :: 2.353(S) Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.876 Ave N Shift Values>> N :: 116.3(3.95) 1.F52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 C 0.17 F 0.11 C Shift Assignments>> C :: 175.734 CA :: 55.785 CB :: 45.642 CD1 :: 132.403 CD2 :: 132.403 CE1 :: 130.709 CE2 :: 130.709 CZ :: 129.538 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.199 HA :: 4.635 HB2 :: 2.047 HB3 :: 3.397 HD1 :: 7.117 HD2 :: 7.117 HE1 :: 7.143 HE2 :: 7.143 HZ :: 6.992 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 113.813 Ave N Shift Values>> N :: 120.69(4.18) 1.H53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.43 C 0.3 H 0.25 C Shift Assignments>> C :: 177.446 CA :: 60.598 CB :: 30.822 CD2 :: 119.703 CE1 :: 137.450 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.463 HA :: 4.663 HB2 :: 3.968 HB3 :: 3.916 HD2 :: 7.448 HE1 :: 7.193 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 117.959 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.N54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.36 C 0.27 I 0.14 D 0.07 L 0.06 E 0.02 N 0.02 K 0.02 C Shift Assignments>> C :: 178.544 CA :: 57.875 CB :: 39.471 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 9.532 HA :: 4.536 HB2 :: 2.429 HB3 :: 3.221 HD21 :: 6.914 HD22 :: 7.816 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 127.424 ND2 :: 114.207 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.45 P 0.4 C 0.07 I 0.03 W 0.01 C Shift Assignments>> C :: 178.498 CA :: 64.110 CB :: 32.580 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 10.555 HA :: 3.917 HB2 :: 2.784 HB3 :: 3.060 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 121.894 Ave N Shift Values>> N :: 119.95(4.79) 1.C56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.36 P 0.14 C 0.13 V 0.13 W 0.09 E 0.03 R 0.03 H 0.01 K 0.01 Q 0.01 C Shift Assignments>> C :: 178.363 CA :: 62.479 CB :: 29.481 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 6.602 HA :: 4.012 HB2 :: 3.003 HB3 :: 3.003 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 117.344 Ave N Shift Values>> N :: 119.95(4.79) 1.M57 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.51 M 0.47 C Shift Assignments>> C :: 177.455 CA :: 55.864 CB :: 30.812 CG :: 32.174 CE :: 14.160 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.451 HA :: 4.312 HB2 :: 1.974 HB3 :: 1.570 HG2 :: 1.986 HG3 :: 1.815 HE1 :: -0.191(A) HE2 :: -0.191(A) HE3 :: -0.191(A) Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.329 Ave N Shift Values>> N :: 120.1(3.88) 1.S58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.859 CA :: 62.034 CB :: 62.829 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.549 HA :: 4.170 HB2 :: 3.895 HB3 :: 3.961 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.820 Ave N Shift Values>> N :: 116.3(3.95) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.32 R 0.05 G 0.01 C Shift Assignments>> C :: 179.243 CA :: 56.906 CB :: 41.939 CG :: 26.780 CD1 :: 24.993 CD2 :: 23.328 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 6.834 HA :: 4.254 HB2 :: 1.627 HB3 :: 1.951 HG :: 1.762 HD11 :: 0.943 HD12 :: 0.943 HD13 :: 0.943 HD21 :: 0.854 HD22 :: 0.854 HD23 :: 0.854 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 119.078 Ave N Shift Values>> N :: 121.98(4.07) 1.W60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.61 C 0.36 H 0.01 C Shift Assignments>> C :: 179.363 CA :: 60.920 CB :: 30.230 CD1 :: 127.749 CE3 :: 120.589 CZ2 :: 114.117 CZ3 :: 121.925 CH2 :: 124.465 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 7.920 HA :: 4.132 HB2 :: 3.140 HB3 :: 3.499 HD1 :: 6.732 HE1 :: 9.906 HE3 :: 7.468 HZ2 :: 7.238 HZ3 :: 7.057 HH2 :: 7.108 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 123.442 NE1 :: 129.503 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.V61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.77 C 0.22 C Shift Assignments>> C :: 177.255 CA :: 63.036 CB :: 31.588 CG1 :: 21.347 CG2 :: 19.512 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.500 HA :: 4.579 HB :: 2.419 HG11 :: 1.045 HG12 :: 1.045 HG13 :: 1.045 HG21 :: 1.032 HG22 :: 1.032 HG23 :: 1.032 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 111.451 Ave N Shift Values>> N :: 121.02(4.96) 1.K62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 C 0.35 R 0.23 M 0.01 G 0.01 C Shift Assignments>> C :: 177.615 CA :: 58.406 CB :: 32.180 CG :: 25.229 CD :: 29.026 CE :: 42.329 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.093 HA :: 4.065 HB2 :: 1.849 HB3 :: 1.849 HG2 :: 1.505 HG3 :: 1.761 HD2 :: 1.720 HD3 :: 1.720 HE2 :: 3.028 HE3 :: 3.028 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.184 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Q 0.24 M 0.23 K 0.14 E 0.1 R 0.01 C Shift Assignments>> C :: 174.930 CA :: 55.424 CB :: 30.711 CG :: 33.658 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.336 HA :: 4.418 HB2 :: 1.729 HB3 :: 1.895 HG2 :: 2.119 HG3 :: 2.119 HE21 :: 6.475 HE22 :: 7.246 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 112.868 NE2 :: 111.750 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 N 0.21 L 0.15 C 0.12 F 0.06 K 0.06 R 0.01 C Shift Assignments>> C :: 173.135 CA :: 52.994 CB :: 40.798 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.545 HA :: 4.542 HB2 :: 1.721 HB3 :: 1.968 HD21 :: 6.571 HD22 :: 6.627 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.247 ND2 :: 113.040 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.N65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.51 C 0.18 D 0.17 F 0.06 L 0.02 E 0.01 C Shift Assignments>> C :: 175.134 CA :: 52.955 CB :: 38.502 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.475 HA :: 4.959 HB2 :: 2.905 HB3 :: 2.905 HD21 :: 6.758 HD22 :: 7.585 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.922 ND2 :: 111.610 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.24 K 0.19 G 0.11 C Shift Assignments>> C :: 174.852 CA :: 54.489 CB :: 33.753 CG :: 27.650 CD :: 43.423 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.115 HA :: 4.978 HB2 :: 1.449 HB3 :: 1.715 HG2 :: 1.627 HG3 :: 1.511 HD2 :: 3.257 HD3 :: 3.170 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 118.757 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.C67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 K 0.16 M 0.15 R 0.11 W 0.1 H 0.08 E 0.08 Q 0.07 V 0.03 C Shift Assignments>> C :: 176.404 CA :: 57.218 CB :: 32.328 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.050 HA :: 4.228 HB2 :: 3.420 HB3 :: 3.396 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 123.387 Ave N Shift Values>> N :: 119.95(4.79) 1.P68 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.987 CA :: 64.512 CB :: 32.029 CG :: 25.153 CD :: 50.874 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 3.992 HB2 :: 0.976 HB3 :: 0.976 HG2 :: 0.316(S) HG3 :: -0.541(S) HD2 :: 2.665 HD3 :: 3.082 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.L69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.29 R 0.13 G 0.07 A 0.02 C Shift Assignments>> C :: 177.636 CA :: 55.970 CB :: 43.193 CG :: 26.947 CD1 :: 22.739 CD2 :: 25.654 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.002 HA :: 4.304 HB2 :: 0.714 HB3 :: 0.933 HG :: 1.168 HD11 :: 0.526 HD12 :: 0.526 HD13 :: 0.526 HD21 :: 0.547 HD22 :: 0.547 HD23 :: 0.547 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.179 Ave N Shift Values>> N :: 121.98(4.07) 1.C70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 K 0.15 M 0.12 W 0.11 R 0.09 V 0.08 E 0.07 Q 0.07 H 0.06 I 0.01 C Shift Assignments>> C :: 175.939 CA :: 58.552 CB :: 32.456 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.222 HA :: 4.993 HB2 :: 2.831 HB3 :: 3.498 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 117.975 Ave N Shift Values>> N :: 119.95(4.79) 1.Q71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 K 0.27 Q 0.15 R 0.07 E 0.03 I 0.03 M 0.02 C Shift Assignments>> C :: 174.679 CA :: 58.032 CB :: 26.012 CG :: 34.170 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.125 HA :: 4.115 HB2 :: 2.415 HB3 :: 2.415 HG2 :: 2.301 HG3 :: 2.234 HE21 :: 6.608 HE22 :: 7.250 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 115.186 NE2 :: 112.420 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Q72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.29 C 0.29 Q 0.13 K 0.12 M 0.12 I 0.02 C Shift Assignments>> C :: 175.977 CA :: 56.367 CB :: 30.160 CG :: 35.458 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.164 HA :: 4.464 HB2 :: 2.175 HB3 :: 2.248 HG2 :: 2.542 HG3 :: 2.709 HE21 :: 7.041 HE22 :: 7.898 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 119.774 NE2 :: 113.532 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 D 0.19 C 0.18 L 0.16 K 0.1 N 0.05 I 0.03 R 0.01 C Shift Assignments>> C :: 176.431 CA :: 56.386 CB :: 40.374 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.718 HA :: 4.480 HB2 :: 2.549 HB3 :: 2.639 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 122.292 Ave N Shift Values>> N :: 120.73(4.2) 1.W74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.52 C 0.44 H 0.03 C Shift Assignments>> C :: 174.998 CA :: 57.557 CB :: 29.262 CD1 :: 127.300 CE3 :: 120.605 CZ2 :: 113.399 CZ3 :: 123.225 CH2 :: 124.349 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.570 HA :: 4.822 HB2 :: 2.660 HB3 :: 3.061 HD1 :: 7.055 HE1 :: 10.072 HE3 :: 7.496 HZ2 :: 7.296 HZ3 :: 7.437 HH2 :: 7.366 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 125.139 NE1 :: 128.637 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.V75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.51 C 0.48 C Shift Assignments>> C :: 174.411 CA :: 60.955 CB :: 35.601 CG1 :: 20.916 CG2 :: 21.062 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.447 HA :: 3.776 HB :: 1.550 HG11 :: 0.768 HG12 :: 0.768 HG13 :: 0.768 HG21 :: 0.739 HG22 :: 0.739 HG23 :: 0.739 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 130.930 Ave N Shift Values>> N :: 121.02(4.96) 1.V76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 175.759 CA :: 65.010 CB :: 32.267 CG1 :: 21.214 CG2 :: 23.139 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.413 HA :: 3.196 HB :: 1.898 HG11 :: 0.856 HG12 :: 0.856 HG13 :: 0.856 HG21 :: 1.109 HG22 :: 1.109 HG23 :: 1.109 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 126.315 Ave N Shift Values>> N :: 121.02(4.96) 1.Q77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 Q 0.22 M 0.21 E 0.16 K 0.11 R 0.01 C Shift Assignments>> C :: 175.344 CA :: 56.608 CB :: 30.878 CG :: 34.109 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.540 HA :: 4.408 HB2 :: 1.515 HB3 :: 1.738 HG2 :: 2.005 HG3 :: 2.372 HE21 :: 7.287 HE22 :: 6.905 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 129.189 NE2 :: 111.241 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.R78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 R 0.33 K 0.22 G 0.04 C Shift Assignments>> C :: 172.779 CA :: 55.564 CB :: 32.960 CG :: 27.061 CD :: 43.006 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.923 HA :: 4.634 HB2 :: 1.739 HB3 :: 1.739 HG2 :: 1.379 HG3 :: 1.315 HD2 :: 2.681 HD3 :: 2.569 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 116.195 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.I79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.59 C 0.39 C Shift Assignments>> C :: 176.299 CA :: 59.788 CB :: 41.341 CG1 :: 28.257 CG2 :: 17.128 CD1 :: 13.719 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.545 HA :: 5.387 HB :: 1.789 HG12 :: 1.122 HG13 :: 1.672 HG21 :: 0.991 HG22 :: 0.991 HG23 :: 0.991 HD11 :: 0.931 HD12 :: 0.931 HD13 :: 0.931 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.018 Ave N Shift Values>> N :: 121.6(4.72) 1.G80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 171.374 CA :: 45.599 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.533 HA2 :: 4.061 HA3 :: 4.450 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 115.350 Ave N Shift Values>> N :: 109.91(4.29) 1.K81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.34 R 0.23 M 0.01 G 0.01 C Shift Assignments>> C :: 181.236 CA :: 57.936 CB :: 34.614 CG :: 25.237 CD :: 29.463 CE :: 42.334 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.054 HA :: 4.379 HB2 :: 1.804 HB3 :: 1.951 HG2 :: 1.545 HG3 :: 1.545 HD2 :: 1.802 HD3 :: 1.802 HE2 :: 3.081 HE3 :: 3.081 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 125.944 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 77 #Clerical: 0 #Suspicious: 3 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 76 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 5 Shift Relative Order (SRO) Results: #Consistent: 81 #Suspicious: 0 C Shift Results: #Consistent: 329 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 512 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 3 N Shift Results: #Consistent: 91 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.V43 HG11 = -0.140(S), Expected = 0.84, Std = 0.2700, ChiSquare = 2.8383e-04 1.V43 HG12 = -0.140(S), Expected = 0.84, Std = 0.2700, ChiSquare = 2.8383e-04 1.V43 HG13 = -0.140(S), Expected = 0.84, Std = 0.2700, ChiSquare = 2.8383e-04 1.S51 HB2 = 2.538(S), Expected = 3.88, Std = 0.2900, ChiSquare = 3.6995e-06 1.S51 HB3 = 2.353(S), Expected = 3.87, Std = 0.3100, ChiSquare = 9.9034e-07 1.M57 HE1 = -0.191(A), Expected = 1.86, Std = 0.4700, ChiSquare = 1.2781e-05 1.M57 HE2 = -0.191(A), Expected = 1.86, Std = 0.4700, ChiSquare = 1.2781e-05 1.M57 HE3 = -0.191(A), Expected = 1.86, Std = 0.4700, ChiSquare = 1.2781e-05 1.P68 HG2 = 0.316(S), Expected = 1.93, Std = 0.3600, ChiSquare = 7.3486e-06 1.P68 HG3 = -0.541(S), Expected = 1.92, Std = 0.3700, ChiSquare = 2.9041e-11