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: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 174.544 CA :: 45.480 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.035 HA3 :: 4.035 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.T8 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 :: 175.298 CA :: 61.671 CB :: 69.836 CG2 :: 21.492 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 :: 8.128 HA :: 4.349 HB :: 4.267 HG21 :: 1.193 HG22 :: 1.193 HG23 :: 1.193 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 :: 112.939 Ave N Shift Values>> N :: 115.7(5.05) 1.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 173.906 CA :: 45.301 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.449 HA2 :: 3.937 HA3 :: 3.937 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.134 Ave N Shift Values>> N :: 109.91(4.29) 1.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.27 R 0.07 G 0.02 A 0.01 C Shift Assignments>> C :: 177.174 CA :: 55.040 CB :: 42.397 CG :: 27.096 CD1 :: 24.914 CD2 :: 23.464 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 :: 8.065 HA :: 4.324 HB2 :: 1.572 HB3 :: 1.518 HG :: 1.553 HD11 :: 0.877 HD12 :: 0.877 HD13 :: 0.877 HD21 :: 0.830 HD22 :: 0.830 HD23 :: 0.830 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 :: 121.580 Ave N Shift Values>> N :: 121.98(4.07) 1.R11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.3 G 0.1 K 0.07 L 0.02 C Shift Assignments>> C :: 174.185 CA :: 53.755 CB :: 30.189 CG :: 26.767 CD :: 43.338 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 :: 8.358 HA :: 4.598 HB2 :: 1.691 HB3 :: 1.792 HG2 :: 1.615 HG3 :: 1.615 HD2 :: 3.163 HD3 :: 3.163 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 :: 123.184 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.P12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 177.054 CA :: 63.182 CB :: 32.170 CG :: 27.429 CD :: 50.657 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 :: 4.405 HB2 :: 1.885 HB3 :: 2.269 HG2 :: 1.995 HG3 :: 1.946 HD2 :: 3.572 HD3 :: 3.769 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.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.061 CA :: 58.601 CB :: 63.680 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.459 HA :: 4.500 HB2 :: 3.903 HB3 :: 3.903 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 :: 116.631 Ave N Shift Values>> N :: 116.3(3.95) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 174.206 CA :: 45.369 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.456 HA2 :: 3.947 HA3 :: 3.947 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.794 Ave N Shift Values>> N :: 109.91(4.29) 1.T15 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 :: 174.513 CA :: 61.736 CB :: 69.967 CG2 :: 21.609 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 :: 8.035 HA :: 4.347 HB :: 4.173 HG21 :: 1.158 HG22 :: 1.158 HG23 :: 1.158 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 :: 113.540 Ave N Shift Values>> N :: 115.7(5.05) 1.V16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.74 C 0.25 C Shift Assignments>> C :: 174.505 CA :: 62.339 CB :: 32.941 CG1 :: 20.815 CG2 :: 21.316 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 :: 8.104 HA :: 4.118 HB :: 2.022 HG11 :: 0.891 HG12 :: 0.891 HG13 :: 0.891 HG21 :: 0.841 HG22 :: 0.841 HG23 :: 0.841 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 :: 122.974 Ave N Shift Values>> N :: 121.02(4.96) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 172.144 CA :: 56.917 CB :: 65.544 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.924 HA :: 4.828 HB2 :: 3.615 HB3 :: 3.467 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 :: 117.804 Ave N Shift Values>> N :: 116.3(3.95) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.21 C 0.18 K 0.18 R 0.12 H 0.11 Q 0.08 E 0.07 V 0.01 C Shift Assignments>> C :: 175.931 CA :: 55.584 CB :: 32.329 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.145 HA :: 4.872 HB2 :: 2.723 HB3 :: 3.633 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 :: 123.726 Ave N Shift Values>> N :: 119.95(4.79) 1.P19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.25 C Shift Assignments>> C :: 176.107 CA :: 64.211 CB :: 32.251 CG :: 27.478 CD :: 51.697 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 :: 4.555 HB2 :: 2.187 HB3 :: 2.076 HG2 :: 2.063 HG3 :: 1.934 HD2 :: 4.321 HD3 :: 3.848 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.I20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.86 C 0.13 C Shift Assignments>> C :: 176.402 CA :: 64.141 CB :: 36.646 CG1 :: 28.063 CG2 :: 17.365 CD1 :: 12.971 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 :: 8.631 HA :: 4.160 HB :: 2.436 HG12 :: 1.692 HG13 :: 1.272 HG21 :: 0.972 HG22 :: 0.972 HG23 :: 0.972 HD11 :: 0.763 HD12 :: 0.763 HD13 :: 0.763 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 :: 122.472 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 0.19 R 0.14 E 0.13 V 0.12 K 0.09 H 0.09 M 0.08 Q 0.06 I 0.05 P 0.01 C Shift Assignments>> C :: 176.428 CA :: 59.426 CB :: 31.299 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.938 HA :: 4.526 HB2 :: 3.144 HB3 :: 2.705 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 :: 118.803 Ave N Shift Values>> N :: 119.95(4.79) 1.M22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 M 0.24 A 0.05 I 0.02 C Shift Assignments>> C :: 175.721 CA :: 57.089 CB :: 28.490 CG :: 32.800 CE :: 16.838 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 :: 7.632 HA :: 4.444 HB2 :: 2.240 HB3 :: 2.484 HG2 :: 2.489 HG3 :: 2.272 HE1 :: 2.032 HE2 :: 2.032 HE3 :: 2.032 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 :: 115.436 Ave N Shift Values>> N :: 120.1(3.88) 1.D23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 K 0.18 D 0.14 R 0.14 C 0.1 F 0.07 Y 0.05 N 0.01 C Shift Assignments>> C :: 176.446 CA :: 55.422 CB :: 42.231 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 :: 8.443 HA :: 4.705 HB2 :: 3.044 HB3 :: 2.604 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 :: 123.044 Ave N Shift Values>> N :: 120.73(4.2) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 L 0.26 G 0.21 C 0.09 D 0.03 F 0.03 Y 0.02 K 0.01 C Shift Assignments>> C :: 174.142 CA :: 43.918 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.384 HA2 :: 3.888 HA3 :: 4.431 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.478 Ave N Shift Values>> N :: 109.91(4.29) 1.Y25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.73 C 0.26 C Shift Assignments>> C :: 176.359 CA :: 62.493 CB :: 39.001 CD1 :: 132.675 CD2 :: 132.675 CE1 :: 118.355 CE2 :: 118.355 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.103 HA :: 3.856 HB2 :: 2.969 HB3 :: 3.143 HD1 :: 6.946 HD2 :: 6.946 HE1 :: 6.735 HE2 :: 6.735 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 119.304 Ave N Shift Values>> N :: 120.79(4.69) 1.S26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.325 CA :: 61.886 CB :: 62.301 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.749 HA :: 4.806 HB2 :: 3.853 HB3 :: 3.963 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 :: 111.745 Ave N Shift Values>> N :: 116.3(3.95) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.38 C 0.34 E 0.24 K 0.01 C Shift Assignments>> C :: 178.578 CA :: 59.839 CB :: 29.452 CG :: 37.622 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 :: 7.691 HA :: 3.936 HB2 :: 2.215 HB3 :: 1.856 HG2 :: 2.425 HG3 :: 2.143 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 :: 121.080 Ave N Shift Values>> N :: 120.68(3.68) 1.I28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.92 C 0.07 C Shift Assignments>> C :: 176.521 CA :: 65.528 CB :: 38.598 CG1 :: 30.217 CG2 :: 17.657 CD1 :: 14.575 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 :: 8.018 HA :: 3.556 HB :: 1.792 HG12 :: 1.729 HG13 :: 0.710 HG21 :: 0.588 HG22 :: 0.588 HG23 :: 0.588 HD11 :: 0.612 HD12 :: 0.612 HD13 :: 0.612 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 :: 121.368 Ave N Shift Values>> N :: 121.6(4.72) 1.V29 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>> C :: 181.154 CA :: 64.177 CB :: 31.536 CG1 :: 20.998 CG2 :: 20.135 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 :: 7.654 HA :: 4.147 HB :: 2.006 HG11 :: 0.739 HG12 :: 0.739 HG13 :: 0.739 HG21 :: 0.716 HG22 :: 0.716 HG23 :: 0.716 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 :: 111.710 Ave N Shift Values>> N :: 121.02(4.96) 1.Q30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 Q 0.24 K 0.23 E 0.11 R 0.07 I 0.02 M 0.02 C Shift Assignments>> C :: 176.786 CA :: 58.448 CB :: 28.350 CG :: 33.908 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 :: 7.889 HA :: 4.110 HB2 :: 2.065 HB3 :: 2.257 HG2 :: 2.453 HG3 :: 2.453 HE21 :: 7.451 HE22 :: 6.827 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 :: 120.886 NE2 :: 111.519 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.56 C 0.17 D 0.13 Y 0.05 F 0.03 L 0.01 C Shift Assignments>> C :: 176.259 CA :: 51.919 CB :: 38.353 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 :: 7.446 HA :: 4.999 HB2 :: 3.084 HB3 :: 2.798 HD21 :: 6.725 HD22 :: 7.614 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 :: 114.130 ND2 :: 109.582 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.11 L 0.05 C Shift Assignments>> C :: 174.976 CA :: 46.273 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.732 HA2 :: 3.815 HA3 :: 4.101 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.623 Ave N Shift Values>> N :: 109.91(4.29) 1.R33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.49 C 0.44 R 0.05 C Shift Assignments>> C :: 173.608 CA :: 55.608 CB :: 33.961 CG :: 27.484 CD :: 45.240 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 :: 7.638 HA :: 4.360 HB2 :: 1.771 HB3 :: 2.418 HG2 :: 1.627 HG3 :: 1.754 HD2 :: 3.480 HD3 :: 3.587 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 :: 118.913 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.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.52 L 0.3 C 0.14 A 0.02 R 0.01 C Shift Assignments>> C :: 176.626 CA :: 52.986 CB :: 45.197 CG :: 27.275 CD1 :: 25.304 CD2 :: 23.608 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 :: 7.949 HA :: 4.689 HB2 :: 1.578 HB3 :: 1.382 HG :: 1.591 HD11 :: 0.883 HD12 :: 0.883 HD13 :: 0.883 HD21 :: 0.880 HD22 :: 0.880 HD23 :: 0.880 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 :: 117.587 Ave N Shift Values>> N :: 121.98(4.07) 1.I35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.57 C 0.42 C Shift Assignments>> C :: 175.857 CA :: 60.148 CB :: 37.040 CG1 :: 27.686 CG2 :: 18.216 CD1 :: 12.122 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 :: 8.369 HA :: 4.448 HB :: 1.860 HG12 :: 1.241 HG13 :: 1.447 HG21 :: 0.762 HG22 :: 0.762 HG23 :: 0.762 HD11 :: 0.636 HD12 :: 0.636 HD13 :: 0.636 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 :: 120.666 Ave N Shift Values>> N :: 121.6(4.72) 1.V36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 V 0.45 I 0.01 C Shift Assignments>> C :: 173.450 CA :: 60.137 CB :: 34.926 CG1 :: 21.749 CG2 :: 19.989 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 :: 9.198 HA :: 4.534 HB :: 2.021 HG11 :: 0.832 HG12 :: 0.832 HG13 :: 0.832 HG21 :: 0.787 HG22 :: 0.787 HG23 :: 0.787 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 :: 126.042 Ave N Shift Values>> N :: 121.02(4.96) 1.S37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.956 CA :: 55.956 CB :: 65.320 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.262 HA :: 5.573 HB2 :: 3.630 HB3 :: 3.712 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 :: 115.782 Ave N Shift Values>> N :: 116.3(3.95) 1.T38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.73 C 0.26 C Shift Assignments>> C :: 178.405 CA :: 61.210 CB :: 70.996 CG2 :: 23.431 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 :: 9.274 HA :: 4.811 HB :: 4.665 HG21 :: 1.543 HG22 :: 1.543 HG23 :: 1.543 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 :: 115.904 Ave N Shift Values>> N :: 115.7(5.05) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> E 0.33 C 0.33 I 0.2 K 0.06 M 0.02 Q 0.02 C Shift Assignments>> C :: 176.483 CA :: 59.186 CB :: 29.397 CG :: 36.475 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 :: 7.015 HA :: 4.157 HB2 :: 2.180 HB3 :: 2.180 HG2 :: 2.371 HG3 :: 2.371 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) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 Q 0.17 K 0.16 C 0.13 E 0.13 R 0.12 M 0.05 L 0.02 I 0.01 C Shift Assignments>> C :: 174.624 CA :: 55.697 CB :: 29.280 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.713 HA :: 4.514 HB2 :: 2.749 HB3 :: 3.266 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 :: 113.724 Ave N Shift Values>> N :: 119.95(4.79) 1.G41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 173.570 CA :: 45.798 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.862 HA2 :: 3.543 HA3 :: 3.748 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.925 Ave N Shift Values>> N :: 109.91(4.29) 1.H42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 H 0.41 C Shift Assignments>> C :: 172.556 CA :: 58.266 CB :: 32.017 CD2 :: 118.993 CE1 :: 139.327 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 :: 7.825 HA :: 4.803 HB2 :: 3.201 HB3 :: 3.201 HD2 :: 7.272 HE1 :: 7.853 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 :: 121.652 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.V43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.64 C 0.35 C Shift Assignments>> C :: 174.274 CA :: 61.286 CB :: 33.966 CG1 :: 21.749 CG2 :: 21.058 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 :: 7.490 HA :: 4.976 HB :: 1.738 HG11 :: 0.775 HG12 :: 0.775 HG13 :: 0.775 HG21 :: 0.810 HG22 :: 0.810 HG23 :: 0.810 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 :: 121.335 Ave N Shift Values>> N :: 121.02(4.96) 1.F44 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.62 C 0.33 F 0.04 C Shift Assignments>> C :: 175.122 CA :: 56.106 CB :: 46.812(S) CD1 :: 132.731 CD2 :: 132.731 CE1 :: 130.927 CE2 :: 130.927 CZ :: 130.899 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 :: 8.574 HA :: 5.168 HB2 :: 3.559 HB3 :: 2.398 HD1 :: 7.141 HD2 :: 7.141 HE1 :: 7.298 HE2 :: 7.298 HZ :: 7.508 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 :: 119.959 Ave N Shift Values>> N :: 120.69(4.18) 1.C45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 K 0.17 M 0.15 R 0.13 E 0.1 H 0.09 Q 0.06 V 0.06 I 0.01 C Shift Assignments>> C :: 177.189 CA :: 57.882 CB :: 32.172 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.857 HA :: 5.792 HB2 :: 2.905 HB3 :: 3.289 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 :: 116.638 Ave N Shift Values>> N :: 119.95(4.79) 1.S46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.826 CA :: 60.783 CB :: 61.557 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.221 HA :: 3.881 HB2 :: 3.870 HB3 :: 3.991 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 :: 113.645 Ave N Shift Values>> N :: 116.3(3.95) 1.Q47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 Q 0.23 K 0.19 E 0.14 M 0.09 R 0.03 I 0.02 C Shift Assignments>> C :: 176.949 CA :: 58.869 CB :: 29.920 CG :: 33.818 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 :: 7.235 HA :: 4.072 HB2 :: 2.337 HB3 :: 2.072 HG2 :: 2.299 HG3 :: 2.362 HE21 :: 7.800 HE22 :: 6.872 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 :: 123.348 NE2 :: 114.327 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.32 I 0.3 V 0.27 C 0.08 C Shift Assignments>> C :: 179.761 CA :: 64.762 CB :: 29.981 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.997 HA :: 3.977 HB2 :: 3.043 HB3 :: 2.834 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 :: 123.085 Ave N Shift Values>> N :: 119.95(4.79) 1.L49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 L 0.36 R 0.07 A 0.01 C Shift Assignments>> C :: 177.446 CA :: 57.926 CB :: 41.352 CG :: 26.659 CD1 :: 21.888 CD2 :: 26.031 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 :: 8.131 HA :: 3.767 HB2 :: 1.727 HB3 :: 1.178 HG :: 1.424 HD11 :: 0.375 HD12 :: 0.375 HD13 :: 0.375 HD21 :: 0.699 HD22 :: 0.699 HD23 :: 0.699 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 :: 119.426 Ave N Shift Values>> N :: 121.98(4.07) 1.R50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.37 G 0.12 K 0.04 L 0.01 C Shift Assignments>> C :: 179.403 CA :: 59.732 CB :: 29.726 CG :: 27.213 CD :: 43.542 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 :: 7.612 HA :: 3.861 HB2 :: 1.971 HB3 :: 1.971 HG2 :: 1.770 HG3 :: 1.558 HD2 :: 3.200 HD3 :: 3.200 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 :: 118.242 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.D51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.23 C 0.17 D 0.09 L 0.08 I 0.06 K 0.05 N 0.02 C Shift Assignments>> C :: 178.926 CA :: 57.339 CB :: 40.027 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 :: 8.283 HA :: 4.365 HB2 :: 2.712 HB3 :: 2.625 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 :: 118.541 Ave N Shift Values>> N :: 120.73(4.2) 1.S52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.378 CA :: 62.052 CB :: 63.102 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.918 HA :: 4.249 HB2 :: 3.814 HB3 :: 3.945 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 :: 116.504 Ave N Shift Values>> N :: 116.3(3.95) 1.L53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.37 R 0.06 A 0.05 C Shift Assignments>> C :: 178.305 CA :: 55.801 CB :: 41.385 CG :: 26.818 CD1 :: 22.482 CD2 :: 26.054 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 :: 8.110 HA :: 4.737 HB2 :: 1.740 HB3 :: 1.469 HG :: 1.736 HD11 :: 0.758 HD12 :: 0.758 HD13 :: 0.758 HD21 :: 0.704 HD22 :: 0.704 HD23 :: 0.704 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 :: 121.020 Ave N Shift Values>> N :: 121.98(4.07) 1.K54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.37 R 0.18 M 0.02 C Shift Assignments>> C :: 177.495 CA :: 58.701 CB :: 32.433 CG :: 25.057 CD :: 29.375 CE :: 42.122 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 :: 7.310 HA :: 4.045 HB2 :: 1.846 HB3 :: 1.846 HG2 :: 1.637 HG3 :: 1.430 HD2 :: 1.703 HD3 :: 1.703 HE2 :: 2.968 HE3 :: 2.968 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 :: 117.957 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 N 0.22 C 0.12 L 0.12 F 0.08 Y 0.08 K 0.04 C Shift Assignments>> C :: 174.540 CA :: 53.785 CB :: 40.264 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 :: 7.639 HA :: 4.796 HB2 :: 2.865 HB3 :: 2.773 HD21 :: 6.920 HD22 :: 7.671 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 :: 114.654 ND2 :: 114.257 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.52 M 0.18 L 0.17 C 0.08 C Shift Assignments>> C :: 176.421 CA :: 52.389 CB :: 21.497 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.896 HA :: 4.490 HB1 :: 1.394 HB2 :: 1.394 HB3 :: 1.394 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.067 Ave N Shift Values>> N :: 123.23(3.7) 1.N57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.52 C 0.21 D 0.08 Y 0.06 F 0.04 E 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 174.417 CA :: 52.582 CB :: 37.629 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>> HA :: 4.847 HB2 :: 2.943 HB3 :: 3.009 HD21 :: 7.539 HD22 :: 6.819 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>> ND2 :: 110.999 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.T58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.57 C 0.4 A 0.01 C Shift Assignments>> C :: 173.510 CA :: 58.346 CB :: 71.825 CG2 :: 22.063 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 :: 7.128 HA :: 4.753 HB :: 3.633 HG21 :: 0.956 HG22 :: 0.956 HG23 :: 0.956 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 :: 106.800 Ave N Shift Values>> N :: 115.7(5.05) 1.C59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 R 0.15 M 0.14 K 0.14 E 0.12 H 0.12 Q 0.07 V 0.03 I 0.01 C Shift Assignments>> C :: 176.700 CA :: 57.337 CB :: 31.563 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.055 HA :: 4.260 HB2 :: 3.064 HB3 :: 3.198 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 :: 125.092 Ave N Shift Values>> N :: 119.95(4.79) 1.P60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> C :: 177.030 CA :: 64.752 CB :: 32.590 CG :: 26.662 CD :: 50.760 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 :: 4.201 HB2 :: 1.873 HB3 :: 2.359 HG2 :: 1.737 HG3 :: 1.185 HD2 :: 3.378 HD3 :: 3.741 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.T61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 177.795 CA :: 65.382 CB :: 69.302 CG2 :: 21.216 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 :: 9.096 HA :: 4.243 HB :: 3.447 HG21 :: 0.620 HG22 :: 0.620 HG23 :: 0.620 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 :: 115.967 Ave N Shift Values>> N :: 115.7(5.05) 1.C62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.16 M 0.12 V 0.11 R 0.1 Q 0.08 E 0.07 H 0.06 I 0.01 C Shift Assignments>> C :: 175.932 CA :: 58.803 CB :: 32.601 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.221 HA :: 4.932 HB2 :: 3.322 HB3 :: 2.453 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 :: 120.307 Ave N Shift Values>> N :: 119.95(4.79) 1.R63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 L 0.27 R 0.19 K 0.13 G 0.05 C Shift Assignments>> C :: 174.635 CA :: 57.982 CB :: 27.037 CG :: 27.420 CD :: 43.023 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 :: 8.297 HA :: 4.007 HB2 :: 2.046 HB3 :: 2.118 HG2 :: 1.512 HG3 :: 1.466 HD2 :: 3.136 HD3 :: 3.037 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 :: 117.465 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.K64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 K 0.32 R 0.29 G 0.01 C Shift Assignments>> C :: 176.811 CA :: 57.396 CB :: 33.741 CG :: 26.331 CD :: 29.225 CE :: 42.239 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 :: 8.039 HA :: 4.259 HB2 :: 1.956 HB3 :: 1.810 HG2 :: 1.669 HG3 :: 1.512 HD2 :: 1.669 HD3 :: 1.669 HE2 :: 3.048 HE3 :: 3.048 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 :: 121.196 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.37 R 0.2 M 0.02 C Shift Assignments>> C :: 176.730 CA :: 57.827 CB :: 32.417 CG :: 25.018 CD :: 29.147 CE :: 42.156 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 :: 8.519 HA :: 4.224 HB2 :: 1.734 HB3 :: 1.734 HG2 :: 1.278 HG3 :: 1.441 HD2 :: 1.665 HD3 :: 1.665 HE2 :: 2.966 HE3 :: 2.966 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 :: 123.217 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.35 C Shift Assignments>> C :: 175.242 CA :: 60.065 CB :: 40.195 CG1 :: 26.134 CG2 :: 18.289 CD1 :: 13.670 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 :: 8.198 HA :: 4.451 HB :: 1.876 HG12 :: 1.293 HG13 :: 0.973 HG21 :: 0.947 HG22 :: 0.947 HG23 :: 0.947 HD11 :: 0.803 HD12 :: 0.803 HD13 :: 0.803 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 :: 122.001 Ave N Shift Values>> N :: 121.6(4.72) 1.N67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.37 D 0.27 C 0.13 L 0.06 Y 0.06 F 0.06 C Shift Assignments>> C :: 174.526 CA :: 52.850 CB :: 39.614 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 :: 8.711 HA :: 4.793 HB2 :: 2.772 HB3 :: 2.673 HD21 :: 6.857 HD22 :: 7.758 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 :: 122.207 ND2 :: 113.603 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.H68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.51 C 0.48 C Shift Assignments>> C :: 173.972 CA :: 56.460 CB :: 31.231 CD2 :: 120.297 CE1 :: 138.194 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 :: 8.328 HA :: 4.562 HB2 :: 3.014 HB3 :: 3.014 HD2 :: 6.962 HE1 :: 7.819 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 :: 121.075 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.K69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 K 0.38 R 0.18 M 0.02 G 0.01 C Shift Assignments>> C :: 181.082 CA :: 57.680 CB :: 33.791 CG :: 24.680 CD :: 29.344 CE :: 42.353 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 :: 7.795 HA :: 4.093 HB2 :: 1.651 HB3 :: 1.769 HG2 :: 1.313 HG3 :: 1.313 HD2 :: 1.621 HD3 :: 1.621 HE2 :: 2.962 HE3 :: 2.962 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 :: 128.070 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: 68 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 63 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 6 Shift Relative Order (SRO) Results: #Consistent: 69 #Suspicious: 0 C Shift Results: #Consistent: 264 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 418 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 63 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F44 CB = 46.812(S), Expected = 39.95, Std = 2.0400, ChiSquare = 7.6898e-04