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 0.76 L 0.09 C 0.08 R 0.04 C Shift Assignments>> C :: 174.005 CA :: 45.252 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.959 HA3 :: 3.959 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.36 M 0.11 K 0.07 Q 0.04 C Shift Assignments>> C :: 176.423 CA :: 56.715 CB :: 30.411 CG :: 36.278 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 :: 8.226 HA :: 4.218 HB2 :: 1.912 HB3 :: 2.005 HG2 :: 2.225 HG3 :: 2.273 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 :: 120.358 Ave N Shift Values>> N :: 120.68(3.68) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.32 R 0.15 M 0.04 G 0.01 C Shift Assignments>> C :: 174.309 CA :: 54.066 CB :: 32.677 CG :: 24.801 CD :: 29.339 CE :: 42.158 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 :: 8.339 HA :: 4.539 HB2 :: 1.603 HB3 :: 1.603 HG2 :: 1.238 HG3 :: 1.356 HD2 :: 1.596 HD3 :: 1.503 HE2 :: 2.919 HE3 :: 2.919 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 :: 122.438 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> C :: 176.344 CA :: 63.526 CB :: 32.186 CG :: 26.777 CD :: 50.431 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 :: 4.326 HB2 :: 2.054 HB3 :: 1.459 HG2 :: 1.729 HG3 :: 1.892 HD2 :: 3.651 HD3 :: 3.651 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.Y11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.54 C 0.44 C Shift Assignments>> C :: 174.892 CA :: 57.450 CB :: 38.504 CD1 :: 133.106 CD2 :: 133.106 CE1 :: 118.294 CE2 :: 118.294 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 :: 8.036 HA :: 4.653 HB2 :: 2.950 HB3 :: 2.950 HD1 :: 7.028 HD2 :: 7.028 HE1 :: 6.870 HE2 :: 6.870 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 :: 118.635 Ave N Shift Values>> N :: 120.79(4.69) 1.S12 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 :: 172.901 CA :: 56.906 CB :: 65.254 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.561 HA :: 5.116 HB2 :: 3.667 HB3 :: 3.667 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 :: 117.287 Ave N Shift Values>> N :: 116.3(3.95) 1.C13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.18 C 0.18 R 0.16 H 0.13 Q 0.11 K 0.1 V 0.05 M 0.05 C Shift Assignments>> C :: 176.405 CA :: 59.142 CB :: 30.052 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.790 HA :: 4.549 HB2 :: 3.345 HB3 :: 2.817 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 :: 126.217 Ave N Shift Values>> N :: 119.95(4.79) 1.A14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 M 0.43 C 0.03 C Shift Assignments>> C :: 178.416 CA :: 54.562 CB :: 19.022 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.121 HA :: 4.245 HB1 :: 1.525 HB2 :: 1.525 HB3 :: 1.525 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 132.875 Ave N Shift Values>> N :: 123.23(3.7) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 K 0.1 M 0.08 Q 0.08 C Shift Assignments>> C :: 176.750 CA :: 58.036 CB :: 30.090 CG :: 35.814 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 :: 8.791 HA :: 4.238 HB2 :: 1.512 HB3 :: 1.406 HG2 :: 1.841 HG3 :: 1.930 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 :: 118.678 Ave N Shift Values>> N :: 120.68(3.68) 1.C16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 R 0.15 E 0.14 K 0.11 H 0.11 M 0.1 V 0.08 Q 0.07 C Shift Assignments>> C :: 175.061 CA :: 58.770 CB :: 31.332 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.033 HA :: 5.037 HB2 :: 3.414 HB3 :: 2.992 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 :: 117.197 Ave N Shift Values>> N :: 119.95(4.79) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 C 0.33 K 0.26 G 0.01 L 0.01 C Shift Assignments>> C :: 176.229 CA :: 57.706 CB :: 29.703 CG :: 25.097 CD :: 28.639 CE :: 42.422 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 :: 8.175 HA :: 4.204 HB2 :: 2.140 HB3 :: 2.004 HG2 :: 1.392 HG3 :: 1.319 HD2 :: 1.603 HD3 :: 1.658 HE2 :: 2.980 HE3 :: 2.980 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 :: 116.527 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 E 0.43 M 0.08 K 0.02 C Shift Assignments>> C :: 174.900 CA :: 58.042 CB :: 30.746 CG :: 37.171 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 :: 8.179 HA :: 4.121 HB2 :: 1.662 HB3 :: 1.502 HG2 :: 2.240 HG3 :: 2.061 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 :: 122.720 Ave N Shift Values>> N :: 120.68(3.68) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.78 C 0.21 C Shift Assignments>> C :: 173.273 CA :: 59.872 CB :: 71.469 CG2 :: 22.015 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 :: 7.681 HA :: 5.015 HB :: 4.028 HG21 :: 1.096 HG22 :: 1.096 HG23 :: 1.096 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 :: 112.124 Ave N Shift Values>> N :: 115.7(5.05) 1.F20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.38 F 0.37 C 0.23 C Shift Assignments>> C :: 175.700 CA :: 57.525 CB :: 44.398 CD1 :: 132.040 CD2 :: 132.040 CE1 :: 130.768 CE2 :: 130.768 CZ :: 129.418 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 :: 8.672 HA :: 4.816 HB2 :: 3.258 HB3 :: 2.668 HD1 :: 7.093 HD2 :: 7.093 HE1 :: 6.799 HE2 :: 6.799 HZ :: 6.087 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 :: 117.150 Ave N Shift Values>> N :: 120.69(4.18) 1.S21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.592 CA :: 60.152 CB :: 64.096 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.176 HA :: 4.554 HB2 :: 4.102 HB3 :: 3.977 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 :: 114.791 Ave N Shift Values>> N :: 116.3(3.95) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 R 0.18 D 0.15 G 0.13 C 0.12 K 0.04 F 0.02 N 0.02 Y 0.01 C Shift Assignments>> C :: 174.539 CA :: 52.945 CB :: 43.406 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 :: 7.410 HA :: 4.522 HB2 :: 2.799 HB3 :: 2.799 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 :: 116.031 Ave N Shift Values>> N :: 120.73(4.2) 1.N23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.21 F 0.19 C 0.19 D 0.16 N 0.11 L 0.08 E 0.01 K 0.01 C Shift Assignments>> C :: 174.005 CA :: 55.978 CB :: 39.409 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 :: 8.383 HA :: 3.794 HB2 :: 2.401 HB3 :: 2.227 HD21 :: 7.350 HD22 :: 6.710 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 :: 118.558 ND2 :: 112.992 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.N24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 Y 0.22 E 0.16 F 0.14 N 0.07 D 0.04 M 0.03 L 0.01 K 0.01 C Shift Assignments>> C :: 178.162 CA :: 56.562 CB :: 37.695 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 :: 8.337 HA :: 4.291 HB2 :: 2.711 HB3 :: 2.853 HD21 :: 6.977 HD22 :: 7.793 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 :: 117.809 ND2 :: 114.271 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.37 K 0.14 G 0.06 C Shift Assignments>> C :: 178.933 CA :: 58.779 CB :: 30.025 CG :: 28.553 CD :: 43.152 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 :: 8.363 HA :: 3.904 HB2 :: 1.920 HB3 :: 1.920 HG2 :: 1.806 HG3 :: 1.972 HD2 :: 3.334 HD3 :: 3.369 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 :: 119.578 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.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 L 0.44 R 0.04 C Shift Assignments>> C :: 177.428 CA :: 58.213 CB :: 40.556 CG :: 27.550 CD1 :: 26.383 CD2 :: 23.116 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 :: 7.000 HA :: 3.138 HB2 :: 2.051 HB3 :: 1.189 HG :: 1.444 HD11 :: 1.064 HD12 :: 1.064 HD13 :: 1.064 HD21 :: 0.903 HD22 :: 0.903 HD23 :: 0.903 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 :: 121.494 Ave N Shift Values>> N :: 121.98(4.07) 1.V27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 C 0.04 C Shift Assignments>> C :: 179.337 CA :: 66.538 CB :: 31.669 CG1 :: 22.778 CG2 :: 21.112 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 :: 8.289 HA :: 3.689 HB :: 2.081 HG11 :: 1.013 HG12 :: 1.013 HG13 :: 1.013 HG21 :: 0.904 HG22 :: 0.904 HG23 :: 0.904 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 :: 120.102 Ave N Shift Values>> N :: 121.02(4.96) 1.Q28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 K 0.25 Q 0.23 R 0.11 E 0.06 M 0.03 C Shift Assignments>> C :: 178.625 CA :: 58.551 CB :: 28.210 CG :: 33.360 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 :: 7.741 HA :: 3.935 HB2 :: 2.017 HB3 :: 2.017 HG2 :: 2.427 HG3 :: 2.427 HE21 :: 7.393 HE22 :: 6.885 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 :: 117.877 NE2 :: 112.313 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.H29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.86 H 0.13 C Shift Assignments>> C :: 176.841 CA :: 59.214 CB :: 28.187 CD2 :: 126.954 CE1 :: 139.897 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 :: 7.642 HA :: 4.143 HB2 :: 3.103 HB3 :: 2.757 HD2 :: 6.839 HE1 :: 7.998 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 :: 119.258 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.Q30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.27 K 0.17 Q 0.12 R 0.01 C Shift Assignments>> C :: 178.142 CA :: 59.371 CB :: 28.214 CG :: 35.350 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 :: 8.502 HA :: 3.682 HB2 :: 2.169 HB3 :: 2.334 HG2 :: 2.796 HG3 :: 2.831 HE21 :: 7.616 HE22 :: 6.987 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 :: 116.993 NE2 :: 111.886 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.36 R 0.2 M 0.02 G 0.01 C Shift Assignments>> C :: 178.224 CA :: 58.670 CB :: 32.208 CG :: 25.287 CD :: 29.218 CE :: 42.201 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 :: 7.296 HA :: 4.080 HB2 :: 1.818 HB3 :: 1.875 HG2 :: 1.467 HG3 :: 1.625 HD2 :: 1.670 HD3 :: 1.670 HE2 :: 2.926 HE3 :: 2.926 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 :: 118.304 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.M32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 C 0.47 A 0.05 C Shift Assignments>> C :: 177.323 CA :: 56.774 CB :: 31.506 CG :: 31.086 CE :: 16.613 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 :: 7.790 HA :: 4.218 HB2 :: 1.818 HB3 :: 1.818 HG2 :: 2.209 HG3 :: 2.319 HE1 :: 1.997 HE2 :: 1.997 HE3 :: 1.997 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 :: 116.306 Ave N Shift Values>> N :: 120.1(3.88) 1.H33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.79 H 0.2 C Shift Assignments>> C :: 175.209 CA :: 55.331 CB :: 28.778 CD2 :: 127.265 CE1 :: 139.867 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 :: 7.332 HA :: 4.774 HB2 :: 3.186 HB3 :: 3.316 HD2 :: 6.715 HE1 :: 8.027 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 :: 116.482 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.T34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 174.558 CA :: 62.521 CB :: 69.852 CG2 :: 21.738 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 :: 7.799 HA :: 4.341 HB :: 4.239 HG21 :: 1.239 HG22 :: 1.239 HG23 :: 1.239 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 :: 113.750 Ave N Shift Values>> N :: 115.7(5.05) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.76 C 0.23 C Shift Assignments>> C :: 176.064 CA :: 62.606 CB :: 32.630 CG1 :: 20.783 CG2 :: 21.100 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 :: 8.064 HA :: 4.104 HB :: 2.085 HG11 :: 0.971 HG12 :: 0.971 HG13 :: 0.971 HG21 :: 0.935 HG22 :: 0.935 HG23 :: 0.935 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 :: 123.035 Ave N Shift Values>> N :: 121.02(4.96) 1.K36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.36 R 0.18 M 0.03 G 0.01 C Shift Assignments>> C :: 176.416 CA :: 56.138 CB :: 33.018 CG :: 24.728 CD :: 29.018 CE :: 42.199 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 :: 8.463 HA :: 4.402 HB2 :: 1.777 HB3 :: 1.873 HG2 :: 1.433 HG3 :: 1.475 HD2 :: 1.684 HD3 :: 1.684 HE2 :: 2.996 HE3 :: 2.996 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 :: 125.819 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.471 CA :: 58.225 CB :: 64.127 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.367 HA :: 4.511 HB2 :: 3.880 HB3 :: 3.880 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 :: 117.533 Ave N Shift Values>> N :: 116.3(3.95) 1.G38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.54 L 0.17 R 0.12 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 171.747 CA :: 44.688 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.293 HA2 :: 4.113 HA3 :: 4.182 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.774 Ave N Shift Values>> N :: 109.91(4.29) 1.P39 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 :: 177.429 CA :: 63.281 CB :: 32.228 CG :: 27.158 CD :: 49.806 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 :: 4.492 HB2 :: 2.311 HB3 :: 1.989 HG2 :: 2.032 HG3 :: 2.032 HD2 :: 3.642 HD3 :: 3.642 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.S40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.588 CA :: 58.520 CB :: 63.960 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.544 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 :: 116.437 Ave N Shift Values>> N :: 116.3(3.95) 1.S41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 173.892 CA :: 58.353 CB :: 64.100 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.511 HB2 :: 3.882 HB3 :: 3.882 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.G42 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 :: 178.968 CA :: 46.243 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.057 HA2 :: 3.761 HA3 :: 3.809 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.893 Ave N Shift Values>> N :: 109.91(4.29) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 42 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 36 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 6 Shift Relative Order (SRO) Results: #Consistent: 42 #Suspicious: 0 C Shift Results: #Consistent: 152 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 228 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 36 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0