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: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.188 CB :: 64.144 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.446 HB2 :: 3.811 HB3 :: 3.811 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.A3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.72 M 0.23 C 0.02 C Shift Assignments>> C :: 177.032 CA :: 52.895 CB :: 19.245 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.004 HB1 :: 1.144 HB2 :: 1.144 HB3 :: 1.144 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.K4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.38 R 0.18 M 0.03 G 0.01 HN Overlap>> 1.D19 1.D19 C Shift Assignments>> C :: 176.936 CA :: 56.717 CB :: 33.013 CG :: 24.737 CD :: 29.076 CE :: 42.189 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 :: 8.050 HA :: 4.137 HB2 :: 1.673 HB3 :: 1.633 HG2 :: 1.265 HG3 :: 1.231 HD2 :: 1.508 HD3 :: 1.508 HE2 :: 2.810 HE3 :: 2.810 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 :: 119.644 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G5 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 :: 173.536 CA :: 45.378 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.255 HA2 :: 3.880 HA3 :: 3.781 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.507 Ave N Shift Values>> N :: 109.91(4.29) 1.N6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.23 C 0.14 Y 0.07 F 0.06 L 0.05 C Shift Assignments>> CA :: 53.006 CB :: 39.202 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 :: 8.106 HA :: 4.726 HB2 :: 2.498 HB3 :: 2.498 HD21 :: 7.121 HD22 :: 6.732 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 :: 118.536 ND2 :: 113.383 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.F7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.18 L 0.17 F 0.14 D 0.14 C 0.12 Y 0.12 R 0.05 N 0.02 I 0.01 C Shift Assignments>> C :: 174.746 CA :: 56.392 CB :: 41.216 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 :: 8.130 HA :: 4.629 HB2 :: 2.733 HB3 :: 2.733 HD1 :: 7.011 HD2 :: 7.011 HE1 :: 7.001 HE2 :: 7.001 HZ :: 6.761 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 :: 119.094 Ave N Shift Values>> N :: 120.69(4.18) 1.C8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.17 C 0.15 K 0.14 R 0.12 H 0.11 W 0.1 E 0.08 Q 0.06 V 0.01 C Shift Assignments>> CA :: 55.823 CB :: 31.897 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.278 HA :: 5.140 HB2 :: 3.372 HB3 :: 2.312 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 :: 127.665 Ave N Shift Values>> N :: 119.95(4.79) 1.P9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> C :: 176.973 CA :: 63.786 CB :: 32.400 CG :: 27.294 CD :: 51.520 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 :: 4.617 HB2 :: 2.338 HB3 :: 2.078 HG2 :: 2.067 HG3 :: 2.012 HD2 :: 4.363 HD3 :: 4.058 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.L10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 C 0.3 R 0.25 G 0.02 K 0.01 C Shift Assignments>> C :: 177.645 CA :: 56.697 CB :: 42.507 CG :: 28.022 CD1 :: 26.025 CD2 :: 23.095 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 :: 8.867 HA :: 4.483 HB2 :: 1.948 HB3 :: 1.647 HG :: 1.700 HD11 :: 0.961 HD12 :: 0.961 HD13 :: 0.961 HD21 :: 0.902 HD22 :: 0.902 HD23 :: 0.902 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 :: 121.754 Ave N Shift Values>> N :: 121.98(4.07) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 K 0.14 M 0.12 W 0.12 R 0.11 E 0.09 H 0.08 V 0.06 Q 0.04 I 0.01 C Shift Assignments>> C :: 175.287 CA :: 58.177 CB :: 32.075 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.772 HA :: 4.905 HB2 :: 3.161 HB3 :: 3.071 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 :: 116.637 Ave N Shift Values>> N :: 119.95(4.79) 1.D12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.18 F 0.17 Y 0.15 C 0.14 L 0.14 K 0.1 N 0.05 I 0.02 R 0.01 C Shift Assignments>> C :: 175.008 CA :: 56.096 CB :: 40.512 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 :: 8.290 HA :: 4.588 HB2 :: 2.939 HB3 :: 2.652 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 :: 120.443 Ave N Shift Values>> N :: 120.73(4.2) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 K 0.35 R 0.23 G 0.01 M 0.01 C Shift Assignments>> C :: 176.019 CA :: 55.970 CB :: 34.916 CG :: 25.197 CD :: 29.181 CE :: 42.367 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 :: 4.549 HB2 :: 1.976 HB3 :: 1.713 HG2 :: 1.426 HG3 :: 1.372 HD2 :: 1.613 HD3 :: 1.613 HE2 :: 2.931 HE3 :: 2.931 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 :: 118.636 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.14 R 0.13 Q 0.13 W 0.11 C 0.11 E 0.1 H 0.1 I 0.07 L 0.05 M 0.01 HN Overlap>> 1.M24 1.M24 C Shift Assignments>> C :: 175.116 CA :: 57.907 CB :: 28.248 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.458 HA :: 4.370 HB2 :: 2.530 HB3 :: 2.530 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 :: 121.081 Ave N Shift Values>> N :: 119.95(4.79) 1.Y15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.56 C 0.43 C Shift Assignments>> C :: 175.457 CA :: 58.091 CB :: 39.003 CD1 :: 132.790 CD2 :: 132.802 CE1 :: 118.413 CE2 :: 117.790 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 :: 8.088 HA :: 4.508 HB2 :: 2.776 HB3 :: 2.776 HD1 :: 6.774 HD2 :: 6.774 HE1 :: 6.770 HE2 :: 6.386 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 :: 124.545 Ave N Shift Values>> N :: 120.79(4.69) 1.D16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 L 0.23 K 0.15 C 0.1 R 0.08 F 0.06 N 0.05 Y 0.05 HN Overlap>> 1.C63 1.C63 C Shift Assignments>> C :: 176.209 CA :: 54.331 CB :: 41.799 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 :: 8.304 HA :: 4.538 HB2 :: 2.658 HB3 :: 2.568 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 :: 122.076 Ave N Shift Values>> N :: 120.73(4.2) 1.D17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.2 L 0.2 K 0.17 C 0.11 F 0.1 Y 0.08 R 0.05 N 0.04 C Shift Assignments>> C :: 176.480 CA :: 55.338 CB :: 41.333 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 :: 8.035 HA :: 4.412 HB2 :: 2.653 HB3 :: 2.586 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 :: 120.034 Ave N Shift Values>> N :: 120.73(4.2) 1.D18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.22 L 0.21 K 0.16 C 0.1 F 0.09 Y 0.07 N 0.05 R 0.05 C Shift Assignments>> C :: 176.182 CA :: 54.951 CB :: 41.418 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 :: 8.177 HA :: 4.502 HB2 :: 2.639 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 :: 119.388 Ave N Shift Values>> N :: 120.73(4.2) 1.D19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.2 K 0.13 C 0.1 N 0.08 F 0.08 Y 0.07 R 0.03 HN Overlap>> 1.K4 1.K4 C Shift Assignments>> C :: 176.687 CA :: 54.392 CB :: 41.253 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 :: 8.002 HA :: 4.522 HB2 :: 2.626 HB3 :: 2.626 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 :: 119.716 Ave N Shift Values>> N :: 120.73(4.2) 1.Y20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.45 C 0.34 F 0.19 C Shift Assignments>> C :: 176.480 CA :: 59.355 CB :: 38.401 CD1 :: 133.154 CD2 :: 133.202 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 :: 7.960 HA :: 4.271 HB2 :: 2.950 HB3 :: 2.950 HD1 :: 6.962 HD2 :: 6.962 HE1 :: 6.950 HE2 :: 6.690 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 :: 121.100 Ave N Shift Values>> N :: 120.79(4.69) 1.E21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.36 I 0.09 K 0.06 M 0.06 Q 0.02 HN Overlap>> 1.L49 1.L49 C Shift Assignments>> C :: 176.754 CA :: 57.316 CB :: 30.000 CG :: 36.637 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 :: 8.175 HA :: 4.122 HB2 :: 1.978 HB3 :: 1.907 HG2 :: 2.112 HG3 :: 2.112 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 :: 119.507 Ave N Shift Values>> N :: 120.68(3.68) 1.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.232 CA :: 58.752 CB :: 64.067 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.768 HA :: 4.333 HB2 :: 3.793 HB3 :: 3.793 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 :: 115.023 Ave N Shift Values>> N :: 116.3(3.95) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.36 C 0.35 R 0.23 M 0.03 G 0.01 C Shift Assignments>> C :: 176.234 CA :: 56.586 CB :: 32.545 CG :: 24.847 CD :: 29.007 CE :: 42.409 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 :: 7.993 HA :: 4.233 HB2 :: 1.607 HB3 :: 1.607 HG2 :: 1.122 HG3 :: 1.122 HD2 :: 1.367 HD3 :: 1.367 HE2 :: 2.804 HE3 :: 2.804 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 :: 121.884 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.M24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 M 0.27 A 0.24 I 0.01 HN Overlap>> 1.C14 1.C14 C Shift Assignments>> C :: 175.145 CA :: 55.010 CB :: 36.926 CG :: 32.608 CE :: 17.016 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 :: 8.350 HA :: 5.263 HB2 :: 2.070 HB3 :: 1.923 HG2 :: 2.430 HG3 :: 2.154 HE1 :: 1.326 HE2 :: 1.326 HE3 :: 1.326 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 :: 121.058 Ave N Shift Values>> N :: 120.1(3.88) 1.M25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.38 C 0.33 A 0.27 C Shift Assignments>> C :: 173.278 CA :: 54.041 CB :: 35.433 CG :: 31.577 CE :: 16.883 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 :: 8.898 HA :: 4.728 HB2 :: 1.421 HB3 :: 1.381 HG2 :: 2.066 HG3 :: 1.933 HE1 :: 1.447 HE2 :: 1.447 HE3 :: 1.447 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 :: 119.990 Ave N Shift Values>> N :: 120.1(3.88) 1.Q26 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> K 0.27 C 0.25 Q 0.23 R 0.11 M 0.08 E 0.02 C Shift Assignments>> C :: 175.212 CA :: 53.792 CB :: 28.786 CG :: 32.880 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 :: 8.223 HA :: 4.220 HB2 :: 1.162 HB3 :: -0.560(A) HG2 :: 1.377 HG3 :: 0.617(S) HE21 :: 6.940 HE22 :: 6.460 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 :: 123.224 NE2 :: 110.026 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.C27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 W 0.15 R 0.11 V 0.11 E 0.1 K 0.08 H 0.07 M 0.07 Q 0.04 I 0.04 P 0.01 C Shift Assignments>> C :: 177.734 CA :: 59.546 CB :: 31.411 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.766 HA :: 4.296 HB2 :: 3.392 HB3 :: 2.544 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 :: 128.888 Ave N Shift Values>> N :: 119.95(4.79) 1.G28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.14 L 0.04 C Shift Assignments>> C :: 173.944 CA :: 46.660 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.131 HA2 :: 4.086 HA3 :: 3.760 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 117.191 Ave N Shift Values>> N :: 109.91(4.29) 1.K29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.37 R 0.22 G 0.01 C Shift Assignments>> C :: 177.178 CA :: 57.755 CB :: 33.972 CG :: 25.474 CD :: 28.939 CE :: 42.279 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 :: 9.361 HA :: 4.518 HB2 :: 2.035 HB3 :: 1.990 HG2 :: 1.399 HG3 :: 1.399 HD2 :: 1.603 HD3 :: 1.603 HE2 :: 2.923 HE3 :: 2.923 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 :: 123.620 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.13 K 0.12 R 0.11 M 0.1 V 0.1 E 0.09 H 0.07 Q 0.04 I 0.02 C Shift Assignments>> C :: 175.853 CA :: 58.918 CB :: 32.080 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.285 HA :: 4.814 HB2 :: 3.147 HB3 :: 2.580 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 :: 118.369 Ave N Shift Values>> N :: 119.95(4.79) 1.D31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 Y 0.18 C 0.15 D 0.14 L 0.12 K 0.08 N 0.03 I 0.03 R 0.01 C Shift Assignments>> C :: 175.523 CA :: 56.699 CB :: 40.366 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 :: 7.516 HA :: 4.426 HB2 :: 2.907 HB3 :: 2.810 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 :: 117.925 Ave N Shift Values>> N :: 120.73(4.2) 1.R32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 C 0.36 K 0.14 G 0.08 C Shift Assignments>> C :: 175.275 CA :: 56.708 CB :: 31.131 CG :: 27.844 CD :: 43.509 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 :: 8.205 HA :: 4.420 HB2 :: 2.056 HB3 :: 1.760 HG2 :: 1.777 HG3 :: 1.704 HD2 :: 3.277 HD3 :: 3.277 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 :: 121.627 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.W33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 W 0.16 H 0.16 C Shift Assignments>> C :: 175.949 CA :: 56.871 CB :: 30.189 CD1 :: 127.177 CE3 :: 124.485 CZ2 :: 115.061 CZ3 :: 121.680 CH2 :: 127.388 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 :: 8.450 HA :: 4.928 HB2 :: 2.823 HB3 :: 2.741 HD1 :: 7.208 HE1 :: 9.937 HE3 :: 7.079 HZ2 :: 7.274 HZ3 :: 6.883 HH2 :: 7.357 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 :: 122.116 NE1 :: 129.607 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 V 0.31 I 0.01 C Shift Assignments>> C :: 176.427 CA :: 59.394 CB :: 35.735 CG1 :: 21.822 CG2 :: 20.166 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 :: 9.087 HA :: 4.835 HB :: 2.079 HG11 :: 0.979 HG12 :: 0.979 HG13 :: 0.979 HG21 :: 0.905 HG22 :: 0.905 HG23 :: 0.905 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 :: 117.740 Ave N Shift Values>> N :: 121.02(4.96) 1.H35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 H 0.34 W 0.23 HN Overlap>> 1.Y58 1.Y58 C Shift Assignments>> C :: 177.024 CA :: 57.120 CB :: 32.026 CD2 :: 118.186 CE1 :: 138.715 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 :: 8.607 HA :: 4.919 HB2 :: 3.777 HB3 :: 3.610 HD2 :: 7.181 HE1 :: 7.554 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 :: 123.556 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.S36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 62.241 CB :: 62.503 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.793 HA :: 3.928 HB2 :: 3.786 HB3 :: 3.674 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 :: 121.905 Ave N Shift Values>> N :: 116.3(3.95) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.18 K 0.15 M 0.12 W 0.11 R 0.1 V 0.08 E 0.07 Q 0.07 H 0.07 I 0.01 C Shift Assignments>> CA :: 58.427 CB :: 32.428 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>> HA :: 4.197 HB2 :: 1.714 HB3 :: 1.714 HG2 :: 1.429 HG3 :: 1.341 HD2 :: 1.575 HD3 :: 1.575 HE2 :: 2.849 HE3 :: 2.849 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) 1.C38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.26 P 0.21 V 0.18 C 0.12 W 0.09 E 0.03 R 0.03 H 0.01 K 0.01 Q 0.01 C Shift Assignments>> CA :: 62.549 CB :: 30.012 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.003 HA :: 4.063 HB2 :: 3.092 HB3 :: 3.022 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 :: 119.750 Ave N Shift Values>> N :: 119.95(4.79) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.37 M 0.11 I 0.05 K 0.04 Q 0.02 C Shift Assignments>> C :: 175.319 CA :: 56.680 CB :: 30.611 CG :: 36.616 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 :: 7.479 HA :: 4.358 HB2 :: 2.226 HB3 :: 1.852 HG2 :: 2.241 HG3 :: 2.158 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 :: 118.959 Ave N Shift Values>> N :: 120.68(3.68) 1.N40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.36 C 0.23 Y 0.11 D 0.08 F 0.07 E 0.06 M 0.02 L 0.01 C Shift Assignments>> C :: 174.573 CA :: 53.991 CB :: 37.720 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 :: 7.957 HA :: 4.431 HB2 :: 3.006 HB3 :: 2.738 HD21 :: 7.508 HD22 :: 6.783 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 :: 115.330 ND2 :: 112.619 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.21 G 0.08 K 0.05 A 0.01 C Shift Assignments>> C :: 177.344 CA :: 54.549 CB :: 43.157 CD1 :: 25.780 CD2 :: 23.941 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 :: 7.746 HA :: 4.468 HB2 :: 1.535 HB3 :: 1.392 HG :: 1.616 HD11 :: 0.808 HD12 :: 0.808 HD13 :: 0.808 HD21 :: 0.825 HD22 :: 0.825 HD23 :: 0.825 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 :: 119.266 Ave N Shift Values>> N :: 121.98(4.07) 1.S42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.685 CA :: 57.494 CB :: 64.787 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.411 HA :: 4.412 HB2 :: 4.306 HB3 :: 4.023 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 :: 119.613 Ave N Shift Values>> N :: 116.3(3.95) 1.D43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.22 C 0.17 L 0.09 D 0.09 K 0.07 I 0.06 N 0.01 C Shift Assignments>> C :: 178.563 CA :: 57.507 CB :: 40.292 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 :: 8.830 HA :: 4.416 HB2 :: 2.717 HB3 :: 2.602 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 :: 122.384 Ave N Shift Values>> N :: 120.73(4.2) 1.E44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.32 I 0.25 K 0.04 M 0.01 Q 0.01 C Shift Assignments>> C :: 178.644 CA :: 59.623 CB :: 29.533 CG :: 36.689 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 :: 8.709 HA :: 4.091 HB2 :: 2.033 HB3 :: 1.944 HG2 :: 2.282 HG3 :: 2.282 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 :: 119.644 Ave N Shift Values>> N :: 120.68(3.68) 1.M45 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 :: 177.959 CA :: 57.012 CB :: 32.014 CG :: 32.686 CE :: 17.018 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 :: 7.888 HA :: 4.374 HB2 :: 2.138 HB3 :: 2.013 HG2 :: 2.593 HG3 :: 2.593 HE1 :: 2.078 HE2 :: 2.078 HE3 :: 2.078 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 :: 119.179 Ave N Shift Values>> N :: 120.1(3.88) 1.Y46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.5 C 0.28 F 0.21 C Shift Assignments>> C :: 177.817 CA :: 61.941 CB :: 38.192 CD1 :: 132.989 CD2 :: 133.051 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 :: 8.488 HA :: 3.989 HB2 :: 3.128 HB3 :: 2.977 HD1 :: 6.996 HD2 :: 6.996 HE1 :: 6.982 HE2 :: 6.706 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 :: 120.172 Ave N Shift Values>> N :: 120.79(4.69) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.33 I 0.17 K 0.07 Q 0.03 M 0.03 C Shift Assignments>> C :: 178.423 CA :: 59.230 CB :: 29.661 CG :: 36.187 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 :: 8.057 HA :: 3.857 HB2 :: 2.089 HB3 :: 2.089 HG2 :: 2.299 HG3 :: 2.299 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 :: 120.225 Ave N Shift Values>> N :: 120.68(3.68) 1.I48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.89 C 0.1 C Shift Assignments>> C :: 178.561 CA :: 64.267 CB :: 38.393 CG1 :: 28.880 CG2 :: 17.286 CD1 :: 13.202 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 :: 7.559 HA :: 3.800 HB :: 1.969 HG12 :: 1.696 HG13 :: 1.155 HG21 :: 0.871 HG22 :: 0.871 HG23 :: 0.871 HD11 :: 0.851 HD12 :: 0.851 HD13 :: 0.851 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 :: 119.580 Ave N Shift Values>> N :: 121.6(4.72) 1.L49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.33 R 0.12 HN Overlap>> 1.E21 1.E21 C Shift Assignments>> C :: 178.890 CA :: 57.228 CB :: 41.918 CG :: 27.101 CD1 :: 26.065 CD2 :: 23.378 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 :: 8.205 HA :: 3.995 HB2 :: 1.662 HB3 :: 1.409 HG :: 1.754 HD11 :: 0.817 HD12 :: 0.817 HD13 :: 0.817 HD21 :: 0.831 HD22 :: 0.831 HD23 :: 0.831 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 :: 119.540 Ave N Shift Values>> N :: 121.98(4.07) 1.S50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.461 CA :: 60.188 CB :: 63.386 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.931 HA :: 4.134 HB2 :: 3.770 HB3 :: 3.530 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 :: 112.904 Ave N Shift Values>> N :: 116.3(3.95) 1.N51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 N 0.28 C 0.12 L 0.1 F 0.07 Y 0.07 K 0.02 C Shift Assignments>> C :: 174.749 CA :: 53.383 CB :: 40.031 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 :: 7.496 HA :: 4.836 HB2 :: 2.859 HB3 :: 2.635 HD21 :: 7.660 HD22 :: 6.876 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 :: 118.795 ND2 :: 114.478 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.21 K 0.1 A 0.03 G 0.01 C Shift Assignments>> CA :: 53.635 CB :: 41.931 CD1 :: 26.117 CD2 :: 23.421 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 :: 7.586 HA :: 4.588 HB2 :: 1.707 HB3 :: 1.542 HG :: 1.842 HD11 :: 0.929 HD12 :: 0.929 HD13 :: 0.929 HD21 :: 0.883 HD22 :: 0.883 HD23 :: 0.883 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 :: 122.443 Ave N Shift Values>> N :: 121.98(4.07) 1.P53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> C :: 177.263 CA :: 63.598 CB :: 32.115 CG :: 27.526 CD :: 50.548 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 :: 4.449 HB2 :: 2.348 HB3 :: 1.962 HG2 :: 2.016 HG3 :: 2.016 HD2 :: 3.792 HD3 :: 3.570 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.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 I 0.1 K 0.08 M 0.05 Q 0.03 C Shift Assignments>> C :: 176.666 CA :: 57.693 CB :: 29.882 CG :: 36.450 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 :: 8.463 HA :: 4.179 HB2 :: 2.049 HB3 :: 2.006 HG2 :: 2.276 HG3 :: 2.276 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 :: 118.363 Ave N Shift Values>> N :: 120.68(3.68) 1.S55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.163 CA :: 59.018 CB :: 63.698 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.929 HA :: 4.311 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 :: 113.500 Ave N Shift Values>> N :: 116.3(3.95) 1.V56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 C 0.3 C Shift Assignments>> C :: 174.728 CA :: 61.794 CB :: 33.090 CG1 :: 21.775 CG2 :: 20.983 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 :: 7.730 HA :: 4.288 HB :: 2.041 HG11 :: 0.897 HG12 :: 0.897 HG13 :: 0.897 HG21 :: 0.881 HG22 :: 0.881 HG23 :: 0.881 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 :: 120.787 Ave N Shift Values>> N :: 121.02(4.96) 1.A57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.14 C 0.03 L 0.02 C Shift Assignments>> C :: 176.720 CA :: 51.794 CB :: 20.250 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.198 HA :: 4.423 HB1 :: 1.316 HB2 :: 1.316 HB3 :: 1.316 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.956 Ave N Shift Values>> N :: 123.23(3.7) 1.Y58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.4 HN Overlap>> 1.H35 1.H35 C Shift Assignments>> C :: 174.474 CA :: 58.359 CB :: 39.900 CD1 :: 132.711 CD2 :: 132.680 CE1 :: 118.330 CE2 :: 117.984 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 :: 8.596 HA :: 4.497 HB2 :: 2.936 HB3 :: 2.747 HD1 :: 6.705 HD2 :: 6.705 HE1 :: 6.692 HE2 :: 6.461 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 :: 123.526 Ave N Shift Values>> N :: 120.79(4.69) 1.T59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.81 C 0.18 C Shift Assignments>> C :: 172.711 CA :: 60.466 CB :: 70.590 CG2 :: 22.676 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 :: 7.208 HA :: 4.922 HB :: 3.612 HG21 :: 1.002 HG22 :: 1.002 HG23 :: 1.002 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 :: 123.419 Ave N Shift Values>> N :: 115.7(5.05) 1.C60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 K 0.14 M 0.12 W 0.12 R 0.11 E 0.09 H 0.08 V 0.07 Q 0.05 I 0.01 C Shift Assignments>> C :: 176.950 CA :: 58.306 CB :: 32.169 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.556 HA :: 4.518 HB2 :: 3.659 HB3 :: 2.670 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 :: 128.585 Ave N Shift Values>> N :: 119.95(4.79) 1.V61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> CA :: 65.567 CB :: 31.946 CG1 :: 21.698 CG2 :: 20.873 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 :: 9.150 HA :: 3.746 HB :: 2.152 HG11 :: 1.021 HG12 :: 1.021 HG13 :: 1.021 HG21 :: 0.949 HG22 :: 0.949 HG23 :: 0.949 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 :: 120.014 Ave N Shift Values>> N :: 121.02(4.96) 1.N62 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 0.14 N 0.1 L 0.07 I 0.03 E 0.02 K 0.01 C Shift Assignments>> C :: 177.256 CA :: 56.098 CB :: 39.300 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 :: 8.451 HA :: 4.535 HB2 :: 2.874 HB3 :: 2.843 HD21 :: 7.827 HD22 :: 6.921 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 :: 120.510 ND2 :: 113.008 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.C63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.33 V 0.25 I 0.17 C 0.1 W 0.06 R 0.02 E 0.01 H 0.01 HN Overlap>> 1.D16 1.D16 C Shift Assignments>> C :: 176.358 CA :: 62.925 CB :: 30.673 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.258 HA :: 4.007 HB2 :: 2.765 HB3 :: 2.765 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 :: 122.008 Ave N Shift Values>> N :: 119.95(4.79) 1.T64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 174.396 CA :: 64.116 CB :: 69.702 CG2 :: 21.386 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 :: 7.700 HA :: 3.926 HB :: 4.082 HG21 :: 1.110 HG22 :: 1.110 HG23 :: 1.110 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 :: 116.018 Ave N Shift Values>> N :: 115.7(5.05) 1.E65 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 :: 176.016 CA :: 56.834 CB :: 30.208 CG :: 36.381 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 :: 8.154 HA :: 4.161 HB2 :: 1.944 HB3 :: 1.899 HG2 :: 2.254 HG3 :: 2.145 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 :: 123.578 Ave N Shift Values>> N :: 120.68(3.68) 1.R66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.36 K 0.1 G 0.08 C Shift Assignments>> C :: 175.211 CA :: 56.082 CB :: 30.894 CG :: 27.163 CD :: 43.448 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 :: 8.004 HA :: 4.260 HB2 :: 1.779 HB3 :: 1.668 HG2 :: 1.567 HG3 :: 1.567 HD2 :: 3.134 HD3 :: 3.134 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 :: 122.210 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.H67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.34 H 0.34 C 0.3 C Shift Assignments>> CA :: 57.225 CB :: 30.731 CD2 :: 119.927 CE1 :: 136.818 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 :: 7.978 HA :: 4.418 HB2 :: 3.184 HB3 :: 3.005 HD2 :: 7.076 HE1 :: 8.245 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 :: 125.464 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 66 #Clerical: 0 #Suspicious: 0 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 66 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 67 #Suspicious: 0 C Shift Results: #Consistent: 262 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 427 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 1 N Shift Results: #Consistent: 67 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.Q26 HB3 = -0.560(A), Expected = 2.04, Std = 0.2900, ChiSquare = 3.0883e-19 1.Q26 HG3 = 0.617(S), Expected = 2.32, Std = 0.2900, ChiSquare = 4.2950e-09