Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> M 0.44 C 0.37 A 0.17 C Shift Assignments>> C :: 173.141000 CA :: 55.047000 CB :: 33.143000 CG :: 31.001000 CE :: 16.916000 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>> HA :: 4.192000 HB2 :: 2.175000 HB3 :: 2.175000 HG2 :: 2.657000 HG3 :: 2.657000 HE1 :: 2.103000 HE2 :: 2.103000 HE3 :: 2.103000 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 :: 37.995000(A) Ave N Shift Values>> N :: 120.1(3.88) 1.K2 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> K 0.47 C 0.47 M 0.02 G 0.02 C Shift Assignments>> C :: 175.576000 CA :: 55.710000 CB :: 34.367000 CG :: 25.492000 CD :: 29.366000 CE :: 42.402000 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 :: 8.745000 HA :: 4.612000 HB2 :: 1.791000 HB3 :: 1.813000 HG2 :: 1.599000 HG3 :: 1.599000 HD2 :: 1.713000 HD3 :: 1.713000 HE2 :: 2.991000 HE3 :: 2.991000 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 :: 123.840000 NZ :: 32.075000(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.305000 CA :: 56.553000 CB :: 63.466000 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.070000 HA :: 4.793000 HB2 :: 4.076000 HB3 :: 4.456000 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 :: 119.428000 Ave N Shift Values>> N :: 116.3(3.95) 1.P4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 179.652000 CA :: 66.027000 CB :: 31.908000 CG :: 28.133000 CD :: 50.430000 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 :: 4.326000 HB2 :: 2.048000 HB3 :: 2.482000 HG2 :: 2.077000 HG3 :: 2.264000 HD2 :: 3.984000 HD3 :: 3.984000 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) N Shift Assignments>> N :: 135.998000 Ave N Shift Values>> N :: 127.4(10.05) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 E 0.4 C Shift Assignments>> C :: 179.819000 CA :: 60.156000 CB :: 29.070000 CG :: 36.879000 CD :: 184.202000 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 :: 8.815000 HA :: 4.083000 HB2 :: 1.994000 HB3 :: 2.106000 HG2 :: 2.289000 HG3 :: 2.437000 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.911000 Ave N Shift Values>> N :: 120.68(3.68) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 E 0.46 C Shift Assignments>> C :: 180.100000 CA :: 59.008000 CB :: 30.347000 CG :: 37.520000 CD :: 183.448000 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 :: 8.090000 HA :: 4.169000 HB2 :: 2.087000 HB3 :: 2.449000 HG2 :: 2.313000 HG3 :: 2.440000 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 :: 122.065000 Ave N Shift Values>> N :: 120.68(3.68) 1.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.39 G 0.01 K 0.01 C Shift Assignments>> C :: 178.465000 CA :: 58.081000 CB :: 42.146000 CG :: 27.421000 CD1 :: 25.852000 CD2 :: 23.949000 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 :: 8.559000 HA :: 4.267000 HB2 :: 1.717000 HB3 :: 2.193000 HG :: 1.899000 HD11 :: 0.956000 HD12 :: 0.956000 HD13 :: 0.956000 HD21 :: 1.037000 HD22 :: 1.037000 HD23 :: 1.037000 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 :: 120.340000 Ave N Shift Values>> N :: 121.98(4.07) 1.K8 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> K 0.5 C 0.45 M 0.02 G 0.01 C Shift Assignments>> C :: 178.006000 CA :: 59.941000 CB :: 32.293000 CG :: 24.591000 CD :: 29.297000 CE :: 41.964000 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 :: 8.274000 HA :: 3.980000 HB2 :: 1.799000 HB3 :: 1.918000 HG2 :: 0.806000 HG3 :: 1.177000 HD2 :: 1.349000 HD3 :: 1.349000 HE2 :: 2.615000 HE3 :: 2.698000 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 :: 120.973000 NZ :: 32.248000(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 C 0.2 L 0.03 A 0.01 P 0.01 C Shift Assignments>> C :: 177.188000 CA :: 47.161000 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.898000 HA2 :: 3.933000 HA3 :: 3.933000 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.310000 Ave N Shift Values>> N :: 109.91(4.29) 1.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.93 C 0.06 C Shift Assignments>> C :: 176.751000 CA :: 65.539000 CB :: 38.766000 CG1 :: 29.953000 CG2 :: 17.722000 CD1 :: 14.152000 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 :: 8.073000 HA :: 3.886000 HB :: 2.209000 HG12 :: 1.217000 HG13 :: 1.217000 HG21 :: 1.179000 HG22 :: 1.179000 HG23 :: 1.179000 HD11 :: 0.981000 HD12 :: 0.981000 HD13 :: 0.981000 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 :: 122.821000 Ave N Shift Values>> N :: 121.6(4.72) 1.F11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.78 C 0.21 C Shift Assignments>> C :: 176.538000 CA :: 62.961000 CB :: 39.451000 CG :: 137.933000 CD1 :: 131.431000 CD2 :: 131.431000 CE1 :: 131.474000 CE2 :: 131.474000 CZ :: 130.467000 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 :: 8.460000 HA :: 3.541000 HB2 :: 2.678000 HB3 :: 3.319000 HD1 :: 6.358000 HD2 :: 6.358000 HE1 :: 7.126000 HE2 :: 7.126000 HZ :: 7.634000 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 :: 120.233000 Ave N Shift Values>> N :: 120.69(4.18) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.5 C 0.49 C Shift Assignments>> C :: 179.195000 CA :: 59.169000 CB :: 29.800000 CG :: 37.171000 CD :: 183.051000 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 :: 8.559000 HA :: 3.763000 HB2 :: 1.955000 HB3 :: 2.112000 HG2 :: 2.335000 HG3 :: 2.687000 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 :: 115.303000 Ave N Shift Values>> N :: 120.68(3.68) 1.K13 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> K 0.47 C 0.46 M 0.05 G 0.01 C Shift Assignments>> C :: 178.174000 CA :: 58.928000 CB :: 32.306000 CG :: 24.225000 CD :: 29.583000 CE :: 42.038000 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 :: 7.725000 HA :: 3.863000 HB2 :: 1.738000 HB3 :: 1.784000 HG2 :: 0.564000 HG3 :: 1.107000 HD2 :: 1.455000 HD3 :: 1.455000 HE2 :: 2.732000 HE3 :: 2.732000 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 :: 119.035000 NZ :: 32.963000(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Y14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.62 C 0.37 C Shift Assignments>> C :: 176.422000 CA :: 61.381000 CB :: 39.037000 CG :: 130.793000 CD1 :: 133.585000 CD2 :: 133.585000 CE1 :: 117.580000 CE2 :: 117.580000 CZ :: 158.505000 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 :: 7.269000 HA :: 4.011000 HB2 :: 2.440000 HB3 :: 2.811000 HD1 :: 7.442000 HD2 :: 7.442000 HE1 :: 6.748000 HE2 :: 6.748000 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 :: 115.056000 Ave N Shift Values>> N :: 120.79(4.69) 1.A15 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.48 A 0.47 C 0.02 I 0.01 C Shift Assignments>> C :: 179.021000 CA :: 54.113000 CB :: 17.493000 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.331000 HA :: 3.831000 HB1 :: 0.442000(S) HB2 :: 0.442000(S) HB3 :: 0.442000(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.267000 Ave N Shift Values>> N :: 123.23(3.7) 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.74 M 0.21 C 0.02 C Shift Assignments>> C :: 177.650000 CA :: 52.664000 CB :: 19.107000 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 6.893000 HA :: 4.317000 HB1 :: 1.431000 HB2 :: 1.431000 HB3 :: 1.431000 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 116.991000 Ave N Shift Values>> N :: 123.23(3.7) 1.K17 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> K 0.51 C 0.45 G 0.01 M 0.01 C Shift Assignments>> C :: 177.208000 CA :: 60.162000 CB :: 32.722000 CG :: 25.230000 CD :: 28.968000 CE :: 42.076000 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 :: 7.166000 HA :: 3.866000 HB2 :: 1.979000 HB3 :: 2.149000 HG2 :: 1.525000 HG3 :: 1.583000 HD2 :: 1.668000 HD3 :: 1.729000 HE2 :: 2.763000 HE3 :: 2.986000 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 :: 120.137000 NZ :: 31.528000(A) 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 0.82 E 0.17 C Shift Assignments>> C :: 176.183000 CA :: 54.107000 CB :: 33.279000 CG :: 34.847000 CD :: 183.934000 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 :: 9.720000 HA :: 4.736000 HB2 :: 1.909000 HB3 :: 2.200000 HG2 :: 1.963000 HG3 :: 2.232000 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 :: 116.124000 Ave N Shift Values>> N :: 120.68(3.68) 1.G19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.11 L 0.06 C Shift Assignments>> C :: 174.097000 CA :: 46.138000 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.999000 HA2 :: 3.660000 HA3 :: 3.975000 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.173000 Ave N Shift Values>> N :: 109.91(4.29) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.72 C 0.2 N 0.05 C Shift Assignments>> C :: 177.214000 CA :: 52.095000 CB :: 41.369000 CG :: 179.663000 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 :: 8.348000 HA :: 4.700000 HB2 :: 2.644000 HB3 :: 2.874000 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 :: 127.983000 Ave N Shift Values>> N :: 120.73(4.2) 1.P21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 174.718000 CA :: 64.070000 CB :: 31.371000 CG :: 26.527000 CD :: 51.230000 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 :: 4.802000 HB2 :: 2.034000 HB3 :: 2.233000 HG2 :: 1.886000 HG3 :: 2.068000 HD2 :: 4.005000 HD3 :: 4.005000 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) N Shift Assignments>> N :: 136.008000 Ave N Shift Values>> N :: 127.4(10.05) 1.N22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.51 N 0.34 C 0.14 C Shift Assignments>> C :: 174.104000 CA :: 52.347000 CB :: 40.726000 CG :: 177.750000 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 9.027000 HA :: 4.955000 HB2 :: 2.699000 HB3 :: 3.017000 HD21 :: 6.955000 HD22 :: 7.942000 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 :: 114.807000 ND2 :: 114.671000 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Q23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 N 0.14 E 0.07 D 0.04 Q 0.02 C Shift Assignments>> C :: 174.136000 CA :: 55.125000 CB :: 33.771000 CG :: 36.070000 CD :: 178.653000 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 :: 7.238000 HA :: 5.127000 HB2 :: 1.859000 HB3 :: 2.141000 HG2 :: 2.016000 HG3 :: 2.283000 HE21 :: 6.569000 HE22 :: 7.472000 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 :: 114.235000 NE2 :: 109.865000 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.55 C 0.32 L 0.1 A 0.01 C Shift Assignments>> C :: 176.660000 CA :: 53.247000 CB :: 44.553000 CG :: 25.685000 CD1 :: 28.751000 CD2 :: 24.406000 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.559000 HA :: 5.485000 HB2 :: 1.611000 HB3 :: 2.030000 HG :: 1.322000 HD11 :: 0.726000 HD12 :: 0.726000 HD13 :: 0.726000 HD21 :: 0.395000 HD22 :: 0.395000 HD23 :: 0.395000 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 :: 125.669000 Ave N Shift Values>> N :: 121.98(4.07) 1.S25 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 :: 175.349000 CA :: 56.269000 CB :: 65.757000 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 10.082000 HA :: 4.849000 HB2 :: 4.187000 HB3 :: 4.369000 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 :: 121.202000 Ave N Shift Values>> N :: 116.3(3.95) 1.K26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.52 K 0.45 G 0.01 M 0.01 C Shift Assignments>> C :: 178.136000 CA :: 61.443000 CB :: 30.998000 CG :: 25.057000 CD :: 29.242000 CE :: 41.704000 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 :: 8.741000 HA :: 3.484000 HB2 :: 0.468000(S) HB3 :: 1.323000 HG2 :: 0.655000 HG3 :: 1.055000 HD2 :: 1.375000 HD3 :: 1.393000 HE2 :: 2.567000 HE3 :: 2.588000 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 :: 122.098000 NZ :: 33.086000 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 E 0.49 HN Overlap>> 1.S45 1.S45 C Shift Assignments>> C :: 179.762000 CA :: 59.063000 CB :: 29.447000 CG :: 35.841000 CD :: 183.431000 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 :: 8.015000 HA :: 3.975000 HB2 :: 1.909000 HB3 :: 1.986000 HG2 :: 2.260000 HG3 :: 2.299000 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.248000 Ave N Shift Values>> N :: 120.68(3.68) 1.E28 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 E 0.31 C Shift Assignments>> C :: 178.984000 CA :: 59.401000 CB :: 30.514000 CG :: 37.018000 CD :: 185.194000(A) 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 :: 7.762000 HA :: 3.984000 HB2 :: 1.882000 HB3 :: 2.312000 HG2 :: 2.370000 HG3 :: 2.420000 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 :: 120.152000 Ave N Shift Values>> N :: 120.68(3.68) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 L 0.28 K 0.06 C Shift Assignments>> C :: 177.677000 CA :: 57.816000 CB :: 40.918000 CG :: 27.488000 CD1 :: 23.563000 CD2 :: 27.625000 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 :: 8.795000 HA :: 4.083000 HB2 :: 1.573000 HB3 :: 2.325000 HG :: 1.732000 HD11 :: 1.081000 HD12 :: 1.081000 HD13 :: 1.081000 HD21 :: 1.131000 HD22 :: 1.131000 HD23 :: 1.131000 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 :: 119.252000 Ave N Shift Values>> N :: 121.98(4.07) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.47 M 0.02 G 0.01 C Shift Assignments>> C :: 177.696000 CA :: 60.659000 CB :: 32.029000 CG :: 24.349000 CD :: 29.545000 CE :: 41.862000 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 :: 8.427000 HA :: 3.648000 HB2 :: 1.901000 HB3 :: 2.087000 HG2 :: 1.192000 HG3 :: 1.350000 HD2 :: 1.645000 HD3 :: 1.645000 HE2 :: 2.825000 HE3 :: 2.866000 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 :: 119.906000 NZ :: 33.419000 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.36 G 0.01 HN Overlap>> 1.E53 1.E53 C Shift Assignments>> C :: 179.045000 CA :: 57.728000 CB :: 42.009000 CG :: 26.880000 CD1 :: 24.132000 CD2 :: 23.851000 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 :: 7.630000 HA :: 4.042000 HB2 :: 1.759000 HB3 :: 1.874000 HG :: 0.973000 HD11 :: 0.996000 HD12 :: 0.996000 HD13 :: 0.996000 HD21 :: 0.995000 HD22 :: 0.995000 HD23 :: 0.995000 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.283000 Ave N Shift Values>> N :: 121.98(4.07) 1.L32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.61 K 0.21 L 0.12 G 0.04 C Shift Assignments>> C :: 179.421000 CA :: 59.073000 CB :: 42.552000 CG :: 28.051000 CD1 :: 28.581000 CD2 :: 24.567000 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 :: 8.164000 HA :: 2.352000(S) HB2 :: 1.201000 HB3 :: 1.754000 HG :: 1.237000 HD11 :: 0.805000 HD12 :: 0.805000 HD13 :: 0.805000 HD21 :: 0.942000 HD22 :: 0.942000 HD23 :: 0.942000 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 :: 124.197000 Ave N Shift Values>> N :: 121.98(4.07) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.41 G 0.01 C Shift Assignments>> C :: 178.635 CA :: 58.601000 CB :: 41.794000 CG :: 26.882000 CD1 :: 26.386000 CD2 :: 23.597000 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 :: 8.858000 HA :: 3.856000 HB2 :: 1.375000 HB3 :: 1.964000 HG :: 2.014000 HD11 :: 0.806000 HD12 :: 0.806000 HD13 :: 0.806000 HD21 :: 0.937000 HD22 :: 0.937000 HD23 :: 0.937000 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 :: 119.894000 Ave N Shift Values>> N :: 121.98(4.07) 1.Q34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 Q 0.32 E 0.27 C Shift Assignments>> C :: 177.528000 CA :: 58.974000 CB :: 29.139000 CG :: 34.656000 CD :: 180.078000 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 :: 8.574000 HA :: 3.850000 HB2 :: 1.977000 HB3 :: 2.172000 HG2 :: 2.373000 HG3 :: 2.539000 HE21 :: 6.788000 HE22 :: 7.335000 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 :: 114.346000 NE2 :: 110.376000 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.T35 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 :: 175.487000 CA :: 65.649000 CB :: 69.893000 CG2 :: 21.958000 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 :: 7.593000 HA :: 4.065000 HB :: 4.169000 HG21 :: 1.230000 HG22 :: 1.230000 HG23 :: 1.230000 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 :: 110.781000 Ave N Shift Values>> N :: 115.7(5.05) 1.E36 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.38 E 0.35 Q 0.25 C Shift Assignments>> C :: 176.887000 CA :: 56.569000 CB :: 30.394000 CG :: 34.745000 CD :: 180.997000 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 :: 8.408000 HA :: 4.227000 HB2 :: 1.307000(S) HB3 :: 1.452000 HG2 :: 2.185000 HG3 :: 2.332000 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 :: 116.146000 Ave N Shift Values>> N :: 120.68(3.68) 1.F37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.61 C 0.38 C Shift Assignments>> C :: 173.490000 CA :: 54.990000 CB :: 41.179000 CG :: 140.061000 CD1 :: 131.047000 CD2 :: 131.047000 CE1 :: 130.084000 CE2 :: 130.084000 CZ :: 128.497000 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 :: 7.826000 HA :: 5.239000 HB2 :: 2.757000 HB3 :: 3.359000 HD1 :: 7.169000 HD2 :: 7.169000 HE1 :: 7.141000 HE2 :: 7.141000 HZ :: 7.103000 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 :: 114.671000 Ave N Shift Values>> N :: 120.69(4.18) 1.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.88 C 0.11 C Shift Assignments>> C :: 179.557000 CA :: 65.367000 CB :: 31.218000 CG :: 27.585000 CD :: 50.265000 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 :: 4.190000 HB2 :: 2.438000 HB3 :: 2.438000 HG2 :: 1.951000 HG3 :: 1.970000 HD2 :: 3.094000 HD3 :: 3.533000 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) N Shift Assignments>> N :: 135.794000 Ave N Shift Values>> N :: 127.4(10.05) 1.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.T46 1.T46 C Shift Assignments>> C :: 176.555000 CA :: 60.498000 CB :: 62.661000 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.411000 HA :: 4.233000 HB2 :: 3.919000 HB3 :: 3.998000 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 :: 113.848000 Ave N Shift Values>> N :: 116.3(3.95) 1.L40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.4 G 0.01 K 0.01 C Shift Assignments>> C :: 178.388000 CA :: 57.249000 CB :: 42.069000 CG :: 27.881000 CD1 :: 25.300000 CD2 :: 24.288000 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 :: 7.948000 HA :: 4.181000 HB2 :: 1.603000 HB3 :: 1.869000 HG :: 1.690000 HD11 :: 0.759000 HD12 :: 0.759000 HD13 :: 0.759000 HD21 :: 0.766000 HD22 :: 0.766000 HD23 :: 0.766000 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 :: 122.773000 Ave N Shift Values>> N :: 121.98(4.07) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.29 A 0.04 C Shift Assignments>> C :: 177.060000 CA :: 54.642000 CB :: 41.269000 CG :: 26.856000 CD1 :: 25.838000 CD2 :: 22.998000 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 :: 7.765000 HA :: 4.435000 HB2 :: 1.649000 HB3 :: 1.705000 HG :: 1.554000 HD11 :: 0.944000 HD12 :: 0.944000 HD13 :: 0.944000 HD21 :: 0.805000 HD22 :: 0.805000 HD23 :: 0.805000 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 :: 116.992000 Ave N Shift Values>> N :: 121.98(4.07) 1.K42 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> K 0.49 C 0.45 M 0.03 G 0.01 C Shift Assignments>> C :: 176.850000 CA :: 56.042000 CB :: 33.097000 CG :: 24.829000 CD :: 29.090000 CE :: 42.202000 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 :: 7.414000 HA :: 4.464000 HB2 :: 1.758000 HB3 :: 1.972000 HG2 :: 1.405000 HG3 :: 1.500000 HD2 :: 1.652000 HD3 :: 1.721000 HE2 :: 2.986000 HE3 :: 2.986000 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 :: 120.257000 NZ :: 32.645000(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.08 L 0.08 C Shift Assignments>> C :: 174.835000 CA :: 45.520000 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.149000 HA2 :: 3.971000 HA3 :: 4.096000 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.469000 Ave N Shift Values>> N :: 109.91(4.29) 1.G44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 C 0.09 L 0.07 C Shift Assignments>> C :: 174.921000 CA :: 45.796000 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.390000 HA2 :: 3.868000 HA3 :: 4.113000 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.030000 Ave N Shift Values>> N :: 109.91(4.29) 1.S45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.E27 1.E27 C Shift Assignments>> C :: 174.565000 CA :: 58.436000 CB :: 64.118000 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.040000 HA :: 4.770000 HB2 :: 3.788000 HB3 :: 3.887000 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 :: 117.352000 Ave N Shift Values>> N :: 116.3(3.95) 1.T46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 HN Overlap>> 1.S39 1.S39 C Shift Assignments>> C :: 175.285000 CA :: 61.580000 CB :: 71.095000 CG2 :: 22.021000 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 :: 8.377000 HA :: 4.441000 HB :: 4.553000 HG21 :: 1.319000 HG22 :: 1.319000 HG23 :: 1.319000 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 :: 113.951000 Ave N Shift Values>> N :: 115.7(5.05) 1.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.48 C Shift Assignments>> C :: 178.219000 CA :: 57.903000 CB :: 41.250000 CG :: 27.523000 CD1 :: 22.993000 CD2 :: 25.559000 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 :: 8.778000 HA :: 3.987000 HB2 :: 1.636000 HB3 :: 1.846000 HG :: 1.564000 HD11 :: 0.941000 HD12 :: 0.941000 HD13 :: 0.941000 HD21 :: 0.948000 HD22 :: 0.948000 HD23 :: 0.948000 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 :: 122.367000 Ave N Shift Values>> N :: 121.98(4.07) 1.D48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 D 0.32 E 0.01 C Shift Assignments>> C :: 178.832000 CA :: 58.086000 CB :: 40.447000 CG :: 179.801000 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 :: 8.079000 HA :: 4.189000 HB2 :: 2.547000 HB3 :: 2.709000 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 :: 116.992000 Ave N Shift Values>> N :: 120.73(4.2) 1.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 E 0.45 C Shift Assignments>> C :: 179.545000 CA :: 59.072000 CB :: 29.811000 CG :: 36.834000 CD :: 184.085000 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 :: 7.766000 HA :: 4.039000 HB2 :: 2.006000 HB3 :: 2.206000 HG2 :: 2.331000 HG3 :: 2.353000 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 :: 119.630000 Ave N Shift Values>> N :: 120.68(3.68) 1.L50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.38 G 0.01 C Shift Assignments>> C :: 178.347000 CA :: 57.625000 CB :: 42.172000 CG :: 27.177000 CD1 :: 24.097000 CD2 :: 25.480000 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 :: 8.380000 HA :: 4.199000 HB2 :: 1.792000 HB3 :: 1.587000 HG :: 1.599000 HD11 :: 0.808000 HD12 :: 0.808000 HD13 :: 0.808000 HD21 :: 0.852000 HD22 :: 0.852000 HD23 :: 0.852000 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 :: 121.772000 Ave N Shift Values>> N :: 121.98(4.07) 1.F51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.77 C 0.22 C Shift Assignments>> C :: 176.332000 CA :: 63.449000 CB :: 39.835000 CG :: 138.274000 CD1 :: 130.039000 CD2 :: 130.039000 CE1 :: 131.635000 CE2 :: 131.635000 CZ :: 128.439000 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 :: 8.980000 HA :: 3.658000 HB2 :: 2.996000 HB3 :: 3.229000 HD1 :: 7.139000 HD2 :: 7.139000 HE1 :: 7.129000 HE2 :: 7.129000 HZ :: 7.109000 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 :: 119.328000 Ave N Shift Values>> N :: 120.69(4.18) 1.E52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 E 0.48 C Shift Assignments>> C :: 178.434000 CA :: 59.036000 CB :: 29.439000 CG :: 36.339000 CD :: 183.776000 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 :: 7.839000 HA :: 3.972000 HB2 :: 2.126000 HB3 :: 2.126000 HG2 :: 2.348000 HG3 :: 2.477000 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 :: 115.750000 Ave N Shift Values>> N :: 120.68(3.68) 1.E53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.5 C 0.48 Q 0.01 HN Overlap>> 1.L31 1.L31 C Shift Assignments>> C :: 178.210000 CA :: 58.596000 CB :: 29.447000 CG :: 35.723000 CD :: 182.898000 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 :: 7.700000 HA :: 3.904000 HB2 :: 2.054000 HB3 :: 2.098000 HG2 :: 2.011000 HG3 :: 2.260000 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 :: 118.299000 Ave N Shift Values>> N :: 120.68(3.68) 1.L54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.31 G 0.12 A 0.01 C Shift Assignments>> C :: 179.358000 CA :: 55.693000 CB :: 43.493000 CG :: 26.570000 CD1 :: 26.826000 CD2 :: 23.290000 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 :: 7.888000 HA :: 4.164000 HB2 :: 1.136000 HB3 :: 1.660000 HG :: 2.034000 HD11 :: 0.821000 HD12 :: 0.821000 HD13 :: 0.821000 HD21 :: 0.759000 HD22 :: 0.759000 HD23 :: 0.759000 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 :: 115.590000 Ave N Shift Values>> N :: 121.98(4.07) 1.D55 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.38 C 0.36 N 0.2 E 0.04 C Shift Assignments>> C :: 177.191000 CA :: 52.940000 CB :: 38.175000 CG :: 179.464000 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 :: 8.027000 HA :: 4.555000 HB2 :: 1.599000(S) HB3 :: 2.527000 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 :: 118.026000 Ave N Shift Values>> N :: 120.73(4.2) 1.K56 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> K 0.49 C 0.47 M 0.02 G 0.01 C Shift Assignments>> C :: 178.136000 CA :: 58.283000 CB :: 33.032000 CG :: 24.865000 CD :: 28.745000 CE :: 42.189000 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 :: 8.053000 HA :: 4.065000 HB2 :: 1.883000 HB3 :: 1.883000 HG2 :: 1.506000 HG3 :: 1.611000 HD2 :: 1.734000 HD3 :: 1.734000 HE2 :: 3.103000 HE3 :: 3.103000 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 :: 126.541000 NZ :: 32.403000(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 C 0.31 D 0.1 E 0.01 C Shift Assignments>> C :: 176.309000 CA :: 51.743000 CB :: 36.944000 CG :: 178.093000 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 :: 7.933000 HA :: 4.828000 HB2 :: 2.856000 HB3 :: 3.311000 HD21 :: 6.621000 HD22 :: 8.027000 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 :: 112.128000 ND2 :: 113.705000 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 C 0.27 P 0.11 A 0.06 N 0.02 L 0.02 C Shift Assignments>> C :: 174.894000 CA :: 47.840000 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.605000 HA2 :: 3.847000 HA3 :: 3.847000 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.207000 Ave N Shift Values>> N :: 109.91(4.29) 1.D59 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 D 0.3 E 0.01 C Shift Assignments>> C :: 177.693000 CA :: 53.047000 CB :: 40.448000 CG :: 182.615000(A) 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 :: 8.235000 HA :: 4.645000 HB2 :: 2.460000 HB3 :: 3.147000 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 :: 118.731000 Ave N Shift Values>> N :: 120.73(4.2) 1.G60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.1 L 0.06 C Shift Assignments>> C :: 172.986000 CA :: 46.119000 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 10.504000 HA2 :: 3.717000 HA3 :: 4.279000 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 113.185000 Ave N Shift Values>> N :: 109.91(4.29) 1.E61 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.88 E 0.07 Q 0.03 C Shift Assignments>> C :: 175.914000 CA :: 53.754000 CB :: 34.404000 CG :: 34.399000 CD :: 181.287000 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 :: 7.774000 HA :: 5.132000 HB2 :: 1.430000 HB3 :: 1.924000 HG2 :: 2.007000 HG3 :: 2.170000 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 :: 118.194000 Ave N Shift Values>> N :: 120.68(3.68) SRO Rule Breaks>> (CG > CB : 0.9917) 1.V62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.54 C 0.45 C Shift Assignments>> C :: 175.683000 CA :: 61.235000 CB :: 33.332000 CG1 :: 22.329000 CG2 :: 23.684000 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 :: 10.335000 HA :: 5.113000 HB :: 2.348000 HG11 :: 1.250000 HG12 :: 1.250000 HG13 :: 1.250000 HG21 :: 0.490000 HG22 :: 0.490000 HG23 :: 0.490000 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 :: 126.493000 Ave N Shift Values>> N :: 121.02(4.96) 1.S63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.91 T 0.08 C Shift Assignments>> C :: 175.079000 CA :: 57.258000 CB :: 66.166000 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.558000 HA :: 4.886000 HB2 :: 4.220000 HB3 :: 4.522000 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 :: 126.753000 Ave N Shift Values>> N :: 116.3(3.95) 1.F64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.68 C 0.31 C Shift Assignments>> C :: 177.722000 CA :: 61.643000 CB :: 38.123000 CG :: 139.231000 CD1 :: 131.948000 CD2 :: 131.948000 CE1 :: 130.707000 CE2 :: 130.707000 CZ :: 129.330000 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 :: 9.612000 HA :: 3.305000 HB2 :: 2.470000 HB3 :: 2.630000 HD1 :: 6.500000 HD2 :: 6.500000 HE1 :: 7.138000 HE2 :: 7.138000 HZ :: 7.349000 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 :: 123.186000 Ave N Shift Values>> N :: 120.69(4.18) 1.E65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 E 0.46 C Shift Assignments>> C :: 180.492000 CA :: 59.809000 CB :: 29.408000 CG :: 36.660000 CD :: 183.817000 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 :: 8.448000 HA :: 3.881000 HB2 :: 1.903000 HB3 :: 2.055000 HG2 :: 2.245000 HG3 :: 2.245000 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 :: 118.434000 Ave N Shift Values>> N :: 120.68(3.68) 1.E66 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.97 E 0.02 C Shift Assignments>> C :: 179.645000 CA :: 58.707000 CB :: 29.825000 CG :: 37.879000 CD :: 187.587000(A) 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 :: 8.002000 HA :: 4.080000 HB2 :: 2.360000 HB3 :: 2.573000 HG2 :: 2.375000 HG3 :: 2.587000 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 :: 121.369000 Ave N Shift Values>> N :: 120.68(3.68) 1.F67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 F 0.45 C Shift Assignments>> C :: 175.975000 CA :: 60.007000 CB :: 40.165000 CG :: 139.958000 CD1 :: 132.287000 CD2 :: 132.287000 CE1 :: 132.900000 CE2 :: 132.900000 CZ :: 128.323000 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 :: 8.895000 HA :: 3.974000 HB2 :: 3.137000 HB3 :: 3.284000 HD1 :: 6.925000 HD2 :: 6.925000 HE1 :: 7.162000 HE2 :: 7.162000 HZ :: 7.037000 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 :: 119.660000 Ave N Shift Values>> N :: 120.69(4.18) 1.Q68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 Q 0.44 E 0.07 C Shift Assignments>> C :: 177.540000 CA :: 57.860000 CB :: 27.675000 CG :: 33.420000 CD :: 179.405000 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 :: 7.586000 HA :: 3.494000 HB2 :: 1.899000 HB3 :: 1.949000 HG2 :: 2.158000 HG3 :: 2.352000 HE21 :: 5.713000 HE22 :: 6.137000 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 115.409000 NE2 :: 111.668000 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 177.869000 CA :: 65.648000 CB :: 31.972000 CG1 :: 20.807000 CG2 :: 22.793000 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 :: 7.093000 HA :: 3.584000 HB :: 1.955000 HG11 :: 0.832000 HG12 :: 0.832000 HG13 :: 0.832000 HG21 :: 1.025000 HG22 :: 1.025000 HG23 :: 1.025000 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 :: 117.702000 Ave N Shift Values>> N :: 121.02(4.96) 1.L70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.36 C Shift Assignments>> C :: 177.977000 CA :: 56.839000 CB :: 41.364000 CG :: 26.720000 CD1 :: 24.310000 CD2 :: 25.279000 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 :: 7.131000 HA :: 3.788000 HB2 :: 1.302000 HB3 :: 1.302000 HG :: 1.223000 HD11 :: 0.720000 HD12 :: 0.720000 HD13 :: 0.720000 HD21 :: 0.587000 HD22 :: 0.587000 HD23 :: 0.587000 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 :: 120.347000 Ave N Shift Values>> N :: 121.98(4.07) 1.V71 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>> C :: 177.817000 CA :: 66.132000 CB :: 31.180000 CG1 :: 21.222000 CG2 :: 22.884000 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 :: 7.005000 HA :: 3.114000 HB :: 1.964000 HG11 :: 0.776000 HG12 :: 0.776000 HG13 :: 0.776000 HG21 :: 0.630000 HG22 :: 0.630000 HG23 :: 0.630000 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 :: 116.529000 Ave N Shift Values>> N :: 121.02(4.96) 1.K72 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> K 0.49 C 0.46 M 0.02 G 0.01 C Shift Assignments>> C :: 177.969000 CA :: 58.589000 CB :: 32.200000 CG :: 25.149000 CD :: 29.058000 CE :: 42.084000 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 :: 7.401000 HA :: 3.991000 HB2 :: 1.761000 HB3 :: 1.829000 HG2 :: 1.403000 HG3 :: 1.488000 HD2 :: 1.605000 HD3 :: 1.605000 HE2 :: 2.911000 HE3 :: 2.911000 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 :: 117.955000 NZ :: 32.511000(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K73 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> K 0.48 C 0.48 M 0.02 C Shift Assignments>> C :: 177.935000 CA :: 57.931000 CB :: 33.321000 CG :: 25.198000 CD :: 29.508000 CE :: 41.689000 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 :: 7.447000 HA :: 4.124000 HB2 :: 1.841000 HB3 :: 1.841000 HG2 :: 1.473000 HG3 :: 1.538000 HD2 :: 1.373000 HD3 :: 1.601000 HE2 :: 2.727000 HE3 :: 2.826000 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 :: 117.081000 NZ :: 32.468000(A) Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.76 C 0.23 C Shift Assignments>> C :: 176.234000 CA :: 62.186000 CB :: 38.372000 CG1 :: 27.008000 CG2 :: 17.978000 CD1 :: 13.399000 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 :: 7.401000 HA :: 4.020000 HB :: 1.753000 HG12 :: 0.710000 HG13 :: 1.206000 HG21 :: 0.598000 HG22 :: 0.598000 HG23 :: 0.598000 HD11 :: 0.189000 HD12 :: 0.189000 HD13 :: 0.189000 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 :: 114.523000 Ave N Shift Values>> N :: 121.6(4.72) 1.S75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.317000 CA :: 58.628000 CB :: 63.966000 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.769000 HA :: 4.507000 HB2 :: 3.878000 HB3 :: 3.878000 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 :: 117.324000 Ave N Shift Values>> N :: 116.3(3.95) 1.Q76 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.35 Q 0.22 C Shift Assignments>> C :: 180.378000 CA :: 58.157000 CB :: 30.434000 CG :: 34.375000 CD :: 181.306000(A) 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 :: 7.642000 HA :: 4.144000 HB2 :: 1.949000 HB3 :: 2.109000 HG2 :: 2.316000 HG3 :: 2.316000 HE21 :: 6.794000 HE22 :: 7.503000 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 :: 126.266000 NE2 :: 112.090000 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 57 #Clerical: 0 #Suspicious: 6 #Anomalous: 13 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 76 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 75 #Suspicious: 1 C Shift Results: #Consistent: 382 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 4 H Shift Results: #Consistent: 558 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 0 N Shift Results: #Consistent: 83 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 9 Error Summary: 1.M1 N = 37.995000(A), Expected = 120.10, Std = 3.8800, ChiSquare = 0.0000e+00 1.K2 NZ = 32.075000(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.4779e-01 1.K8 NZ = 32.248000(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.4976e-01 1.K13 NZ = 32.963000(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.5799e-01 1.A15 HB1 = 0.442000(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.7543e-04 1.A15 HB2 = 0.442000(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.7543e-04 1.A15 HB3 = 0.442000(S), Expected = 1.38, Std = 0.2500, ChiSquare = 1.7543e-04 1.K17 NZ = 31.528000(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.4157e-01 1.K26 HB2 = 0.468000(S), Expected = 1.79, Std = 0.2500, ChiSquare = 1.2366e-07 1.E28 CD = 185.194000(A), Expected = 181.94, Std = 1.8500, ChiSquare = 7.8591e-02 1.L32 HA = 2.352000(S), Expected = 4.32, Std = 0.4700, ChiSquare = 2.8237e-05 1.E36 HB2 = 1.307000(S), Expected = 2.04, Std = 0.2200, ChiSquare = 8.6281e-04 1.K42 NZ = 32.645000(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.5432e-01 1.D55 HB2 = 1.599000(S), Expected = 2.74, Std = 0.2900, ChiSquare = 8.3376e-05 1.K56 NZ = 32.403000(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.5154e-01 1.D59 CG = 182.615000(A), Expected = 178.41, Std = 1.8400, ChiSquare = 2.2294e-02 1.E61 SRO Rule Break>> CG > CB : 0.99165623696287 1.E66 CD = 187.587000(A), Expected = 181.94, Std = 1.8500, ChiSquare = 2.2699e-03 1.K72 NZ = 32.511000(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.5278e-01 1.K73 NZ = 32.468000(A), Expected = 71.86, Std = 52.4100, ChiSquare = 4.5228e-01 1.Q76 CD = 181.306000(A), Expected = 179.68, Std = 1.1700, ChiSquare = 1.6461e-01