Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.28 L 0.26 G 0.23 C 0.1 D 0.03 F 0.03 Y 0.02 K 0.01 C Shift Assignments>> CA :: 43.981 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.687 HA3 :: 3.687 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 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 :: 58.195 CB :: 64.090 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.444 HB2 :: 3.840 HB3 :: 3.780 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.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.4 R 0.16 HN Overlap>> 1.A39 1.A39 C Shift Assignments>> C :: 176.521 CA :: 56.706 CB :: 32.780 CG :: 24.750 CD :: 29.096 CE :: 41.744 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 :: 8.509 HA :: 4.267 HB2 :: 1.728 HB3 :: 1.640 HG2 :: 1.321 HG3 :: 1.258 HD2 :: 1.503 HD3 :: 1.503 HE2 :: 2.778 HE3 :: 2.662 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 :: 123.080 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.29 R 0.06 G 0.01 A 0.01 C Shift Assignments>> C :: 177.261 CA :: 55.267 CB :: 42.194 CG :: 27.025 CD1 :: 23.500 CD2 :: 24.922 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 :: 8.253 HA :: 4.281 HB2 :: 1.542 HB3 :: 1.542 HG :: 1.541 HD11 :: 0.791 HD12 :: 0.791 HD13 :: 0.791 HD21 :: 0.841 HD22 :: 0.841 HD23 :: 0.841 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 :: 122.231 Ave N Shift Values>> N :: 121.98(4.07) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.44 C 0.41 K 0.08 I 0.05 HN Overlap>> 1.L68 1.L68 C Shift Assignments>> C :: 176.795 CA :: 56.670 CB :: 30.457 CG :: 36.297 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 :: 8.268 HA :: 4.219 HB2 :: 1.986 HB3 :: 1.893 HG2 :: 2.191 HG3 :: 2.191 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 :: 121.048 Ave N Shift Values>> N :: 120.68(3.68) 1.G6 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 :: 173.960 CA :: 45.345 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.351 HA2 :: 3.858 HA3 :: 3.858 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.241 Ave N Shift Values>> N :: 109.91(4.29) 1.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.39 R 0.17 C Shift Assignments>> C :: 176.699 CA :: 56.161 CB :: 33.028 CG :: 24.757 CD :: 29.152 CE :: 42.115 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 :: 8.125 HA :: 4.328 HB2 :: 1.771 HB3 :: 1.658 HG2 :: 1.330 HG3 :: 1.253 HD2 :: 1.599 HD3 :: 1.599 HE2 :: 2.900 HE3 :: 2.850 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 :: 120.310 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.T8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> CA :: 61.778 CB :: 70.000 CG2 :: 21.572 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 :: 8.106 HA :: 4.310 HB :: 4.147 HG21 :: 1.130 HG22 :: 1.130 HG23 :: 1.130 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 :: 114.840 Ave N Shift Values>> N :: 115.7(5.05) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.25 N 0.18 C 0.14 Y 0.12 F 0.12 L 0.1 K 0.02 I 0.01 C Shift Assignments>> CA :: 54.739 CB :: 39.876 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> HA :: 4.630 HB2 :: 3.089 HB3 :: 2.681 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) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.56 L 0.17 R 0.11 C 0.09 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.723 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.045 HA3 :: 4.045 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.P11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.12 C Shift Assignments>> CA :: 64.073 CB :: 32.088 CG :: 27.297 CD :: 49.716 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 :: 4.351 HB2 :: 2.281 HB3 :: 1.912 HG2 :: 1.982 HG3 :: 1.982 HD2 :: 3.569 HD3 :: 3.569 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.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.892 CA :: 58.226 CB :: 62.640 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.608 HA :: 4.371 HB2 :: 3.935 HB3 :: 3.935 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 :: 113.202 Ave N Shift Values>> N :: 116.3(3.95) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.93 T 0.06 C Shift Assignments>> C :: 171.591 CA :: 57.786 CB :: 65.917 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.661 HA :: 4.842 HB2 :: 3.491 HB3 :: 3.491 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.870 Ave N Shift Values>> N :: 116.3(3.95) 1.F14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.36 Y 0.31 C 0.23 G 0.08 C Shift Assignments>> C :: 173.768 CA :: 56.514 CB :: 43.249 CD1 :: 132.363 CE1 :: 130.830 CZ :: 129.262 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 :: 9.404 HB2 :: 2.900 HB3 :: 2.829 HD1 :: 7.044 HD2 :: 7.044 HE1 :: 7.196 HE2 :: 7.196 HZ :: 6.928 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 :: 124.561 Ave N Shift Values>> N :: 120.69(4.18) 1.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 2.L18 2.L18 C Shift Assignments>> C :: 173.714 CA :: 56.534 CB :: 63.511 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.907 HB2 :: 3.471 HB3 :: 3.423 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 :: 121.256 Ave N Shift Values>> N :: 116.3(3.95) 1.C16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 N 0.34 E 0.1 Y 0.05 K 0.04 F 0.02 D 0.01 C Shift Assignments>> CA :: 52.779 CB :: 36.105 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.314 HA :: 4.671 HB2 :: 3.584 HB3 :: 2.841 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 126.048 Ave N Shift Values>> N :: 119.95(4.79) 1.P17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> CA :: 64.025 CB :: 32.106 CG :: 27.522 CD :: 51.331 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 :: 4.155 HB2 :: 2.214 HB3 :: 1.919 HG2 :: 2.142 HG3 :: 1.893 HD2 :: 4.156 HD3 :: 3.810 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.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> C :: 174.056 CA :: 45.719 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 4.098 HA3 :: 3.622 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.78 C 0.21 C Shift Assignments>> CA :: 60.465 CB :: 72.332 CG2 :: 21.220 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 :: 7.669 HB :: 4.281 HG21 :: 1.093 HG22 :: 1.093 HG23 :: 1.093 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 :: 108.937 Ave N Shift Values>> N :: 115.7(5.05) 1.H20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.37 W 0.35 C 0.27 C Shift Assignments>> C :: 174.741 CA :: 55.946 CB :: 29.389 CD2 :: 119.776 CE1 :: 138.302 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>> HB2 :: 3.251 HB3 :: 3.044 HD2 :: 6.877 HE1 :: 7.744 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) 1.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.79 C 0.2 C Shift Assignments>> C :: 175.672 CA :: 63.098 CB :: 33.492 CG1 :: 21.599 CG2 :: 21.632 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 :: 7.848 HA :: 3.994 HB :: 1.887 HG11 :: 0.928 HG12 :: 0.928 HG13 :: 0.928 HG21 :: 0.932 HG22 :: 0.932 HG23 :: 0.932 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 :: 120.054 Ave N Shift Values>> N :: 121.02(4.96) 1.C22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.3 R 0.19 D 0.16 C 0.11 K 0.07 G 0.05 F 0.03 Y 0.02 N 0.02 C Shift Assignments>> C :: 174.262 CA :: 53.793 CB :: 43.057 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.592 HA :: 5.376 HB2 :: 2.900 HB3 :: 2.759 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 125.646 Ave N Shift Values>> N :: 119.95(4.79) 1.V23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 V 0.31 A 0.03 C Shift Assignments>> CA :: 57.933 CB :: 34.081 CG1 :: 20.558 CG2 :: 22.400 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 :: 9.396 HB :: 2.188 HG11 :: 1.030 HG12 :: 1.030 HG13 :: 1.030 HG21 :: 1.084 HG22 :: 1.084 HG23 :: 1.084 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 :: 119.984 Ave N Shift Values>> N :: 121.02(4.96) 1.P24 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.75 C 0.23 C Shift Assignments>> C :: 177.097 CA :: 62.577 CB :: 32.233 CG :: 26.619 CD :: 50.115 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 :: 4.258 HB2 :: 1.988 HB3 :: 1.161 HG2 :: 1.091 HG3 :: 0.579(S) HD2 :: 3.045 HD3 :: 2.457 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.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.33 I 0.22 K 0.07 HN Overlap>> 2.K20 2.R21 2.K20 2.R21 C Shift Assignments>> C :: 178.754 CA :: 59.389 CB :: 29.193 CG :: 36.341 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 :: 8.189 HA :: 3.828 HB2 :: 1.969 HB3 :: 1.874 HG2 :: 2.148 HG3 :: 2.148 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 :: 121.542 Ave N Shift Values>> N :: 120.68(3.68) 1.R26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.35 K 0.08 G 0.07 L 0.04 C Shift Assignments>> C :: 176.480 CA :: 57.627 CB :: 29.522 CG :: 27.170 CD :: 43.364 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 :: 8.111 HA :: 4.238 HB2 :: 1.849 HB3 :: 1.747 HG2 :: 1.486 HG3 :: 1.486 HD2 :: 3.137 HD3 :: 3.137 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 :: 115.518 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.W27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 W 0.46 C Shift Assignments>> C :: 177.371 CA :: 54.269 CB :: 28.071 CD1 :: 123.233 CE3 :: 121.181 CZ2 :: 114.501 CZ3 :: 121.240 CH2 :: 124.996 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 :: 8.047 HA :: 5.256 HB2 :: 3.815 HB3 :: 2.950 HD1 :: 6.749 HE1 :: 10.021 HE3 :: 7.277 HZ2 :: 7.376 HZ3 :: 7.107 HH2 :: 7.185 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 :: 117.519 NE1 :: 126.218 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 C 0.43 A 0.1 C Shift Assignments>> C :: 176.179 CA :: 55.284 CB :: 40.261 CG :: 26.745 CD1 :: 22.063 CD2 :: 24.636 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 :: 7.980 HA :: 4.493 HB2 :: 1.841 HB3 :: 1.487 HG :: 1.753 HD11 :: 0.297 HD12 :: 0.297 HD13 :: 0.297 HD21 :: 0.758 HD22 :: 0.758 HD23 :: 0.758 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 :: 126.157 Ave N Shift Values>> N :: 121.98(4.07) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 K 0.25 E 0.13 H 0.05 W 0.04 R 0.04 N 0.02 Y 0.02 V 0.01 C Shift Assignments>> C :: 175.659 CA :: 54.542 CB :: 34.318 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.749 HA :: 4.476 HB2 :: 3.227 HB3 :: 2.998 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 120.264 Ave N Shift Values>> N :: 119.95(4.79) 1.D30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.22 C 0.11 N 0.1 K 0.09 R 0.06 F 0.04 Y 0.03 G 0.01 C Shift Assignments>> CA :: 52.503 CB :: 41.912 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 :: 9.631 HB2 :: 2.355 HB3 :: 3.085 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 :: 120.938 Ave N Shift Values>> N :: 120.73(4.2) 1.G31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 173.193 CA :: 45.427 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.588 HA2 :: 4.163 HA3 :: 3.406 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.573 Ave N Shift Values>> N :: 109.91(4.29) 1.D32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.24 C 0.12 R 0.09 N 0.08 K 0.08 F 0.03 G 0.02 Y 0.02 C Shift Assignments>> CA :: 52.143 CB :: 42.308 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 :: 7.548 HB2 :: 2.340 HB3 :: 2.274 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 :: 118.560 Ave N Shift Values>> N :: 120.73(4.2) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.36 K 0.34 R 0.28 C Shift Assignments>> C :: 173.974 CA :: 57.237 CB :: 30.608 CG :: 25.628 CD :: 29.660 CE :: 41.877 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 :: 4.286 HB2 :: 1.829 HB3 :: 1.751 HG2 :: 1.562 HG3 :: 1.103 HD2 :: 1.596 HD3 :: 1.596 HE2 :: 2.889 HE3 :: 2.889 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.D34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.32 L 0.24 C 0.13 K 0.07 F 0.06 G 0.06 Y 0.04 D 0.04 C Shift Assignments>> C :: 177.795 CA :: 56.921 CB :: 43.476 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 :: 10.107 HA :: 4.549 HB2 :: 2.812 HB3 :: 2.651 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 :: 128.833 Ave N Shift Values>> N :: 120.73(4.2) 1.C35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 C 0.19 D 0.1 Y 0.06 F 0.04 E 0.02 L 0.01 C Shift Assignments>> CA :: 52.370 CB :: 37.935 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.431 HA :: 4.985 HB2 :: 3.657 HB3 :: 2.922 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 117.478 Ave N Shift Values>> N :: 119.95(4.79) 1.A36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.71 I 0.15 C 0.09 V 0.02 C Shift Assignments>> C :: 178.274 CA :: 55.724 CB :: 18.183 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.061 HB1 :: 1.440 HB2 :: 1.440 HB3 :: 1.440 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.23 L 0.13 C 0.11 F 0.05 K 0.05 Y 0.04 R 0.01 C Shift Assignments>> C :: 178.576 CA :: 52.681 CB :: 40.753 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 :: 8.115 HA :: 4.555 HB2 :: 2.545 HB3 :: 3.035 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 :: 113.220 Ave N Shift Values>> N :: 120.73(4.2) 1.G38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.11 L 0.05 C Shift Assignments>> C :: 177.234 CA :: 46.207 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.348 HA2 :: 3.939 HA3 :: 3.559 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.794 Ave N Shift Values>> N :: 109.91(4.29) 1.A39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 C 0.15 V 0.12 L 0.09 T 0.06 I 0.06 HN Overlap>> 1.K3 1.K3 C Shift Assignments>> C :: 179.178 CA :: 56.078 CB :: 19.898 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.598 HA :: 4.021 HB1 :: 1.786 HB2 :: 1.786 HB3 :: 1.786 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.019 Ave N Shift Values>> N :: 123.23(3.7) 1.D40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.16 C 0.12 F 0.11 N 0.1 Y 0.1 K 0.09 R 0.01 C Shift Assignments>> C :: 172.522 CA :: 54.867 CB :: 40.632 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 :: 9.750 HA :: 3.639 HB2 :: 2.716 HB3 :: 2.588 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 :: 110.688 Ave N Shift Values>> N :: 120.73(4.2) 1.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 E 0.41 K 0.04 I 0.02 C Shift Assignments>> C :: 175.604 CA :: 54.195 CB :: 30.672 CG :: 36.802 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 :: 7.550 HB2 :: 2.457 HB3 :: 1.561 HG2 :: 2.072 HG3 :: 1.861 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 :: 115.442 Ave N Shift Values>> N :: 120.68(3.68) 1.S42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.75 S 0.24 C Shift Assignments>> C :: 175.960 CA :: 57.542 CB :: 67.695 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.321 HA :: 4.766 HB2 :: 4.301 HB3 :: 3.916 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 :: 115.713 Ave N Shift Values>> N :: 116.3(3.95) 1.I43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.86 C 0.13 C Shift Assignments>> C :: 179.137 CA :: 63.825 CB :: 38.055 CG1 :: 28.471 CG2 :: 17.454 CD1 :: 13.574 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 :: 8.724 HA :: 4.034 HB :: 1.856 HG12 :: 1.486 HG13 :: 1.234 HG21 :: 0.926 HG22 :: 0.926 HG23 :: 0.926 HD11 :: 0.839 HD12 :: 0.839 HD13 :: 0.839 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.896 Ave N Shift Values>> N :: 121.6(4.72) 1.A44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 C 0.05 I 0.04 V 0.01 C Shift Assignments>> C :: 178.411 CA :: 54.651 CB :: 18.309 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.159 HA :: 4.171 HB1 :: 1.501 HB2 :: 1.501 HB3 :: 1.501 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.513 Ave N Shift Values>> N :: 123.23(3.7) 1.A45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 C 0.03 L 0.01 C Shift Assignments>> C :: 176.412 CA :: 51.699 CB :: 19.890 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.370 HA :: 4.208 HB1 :: 1.154 HB2 :: 1.154 HB3 :: 1.154 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 118.647 Ave N Shift Values>> N :: 123.23(3.7) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.63 L 0.14 C 0.09 R 0.08 F 0.01 D 0.01 C Shift Assignments>> C :: 174.330 CA :: 44.892 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.889 HA2 :: 4.141 HA3 :: 3.598 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.049 Ave N Shift Values>> N :: 109.91(4.29) 1.C47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 K 0.17 E 0.05 N 0.05 H 0.05 W 0.03 P 0.03 R 0.03 Y 0.01 C Shift Assignments>> C :: 174.412 CA :: 52.561 CB :: 34.218 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.318 HA :: 4.594 HB2 :: 2.917 HB3 :: 2.059 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 117.329 Ave N Shift Values>> N :: 119.95(4.79) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.27 R 0.08 G 0.03 A 0.01 C Shift Assignments>> C :: 176.809 CA :: 55.118 CB :: 42.699 CG :: 26.998 CD1 :: 23.569 CD2 :: 24.944 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 :: 8.245 HA :: 4.229 HB2 :: 1.406 HB3 :: 1.406 HG :: 1.462 HD11 :: 0.751 HD12 :: 0.751 HD13 :: 0.751 HD21 :: 0.836 HD22 :: 0.836 HD23 :: 0.836 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 :: 122.737 Ave N Shift Values>> N :: 121.98(4.07) 1.Y49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.55 C 0.44 HN Overlap>> 1.R65 1.R65 C Shift Assignments>> CA :: 57.557 CB :: 38.827 CD1 :: 133.232 CE1 :: 118.101 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 :: 8.033 HA :: 4.492 HB2 :: 2.971 HB3 :: 2.847 HD1 :: 7.001 HD2 :: 7.001 HE1 :: 6.721 HE2 :: 6.721 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 119.202 Ave N Shift Values>> N :: 120.79(4.69) 1.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 D 0.2 C 0.15 Y 0.07 F 0.06 L 0.04 C Shift Assignments>> CA :: 52.857 CB :: 38.990 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 :: 8.289 HB2 :: 2.742 HB3 :: 2.614 HD21 :: 7.547 HD22 :: 6.854 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 119.722 ND2 :: 111.688 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.S51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.097 CA :: 58.623 CB :: 63.829 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.267 HA :: 4.417 HB2 :: 3.886 HB3 :: 3.795 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 :: 115.945 Ave N Shift Values>> N :: 116.3(3.95) 1.T52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 175.261 CA :: 62.198 CB :: 69.751 CG2 :: 21.610 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 :: 8.177 HA :: 4.331 HB :: 4.242 HG21 :: 1.151 HG22 :: 1.151 HG23 :: 1.151 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 :: 114.213 Ave N Shift Values>> N :: 115.7(5.05) 1.G53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 174.316 CA :: 45.436 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.339 HA2 :: 3.966 HA3 :: 3.966 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.373 Ave N Shift Values>> N :: 109.91(4.29) 1.S54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.165 CA :: 58.568 CB :: 63.965 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.247 HA :: 4.418 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 :: 115.133 Ave N Shift Values>> N :: 116.3(3.95) 1.G55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> CA :: 45.455 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.505 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.395 Ave N Shift Values>> N :: 109.91(4.29) 1.S56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.28 P 0.2 V 0.19 T 0.15 I 0.12 C 0.01 F 0.01 C Shift Assignments>> CB :: 63.959 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HB2 :: 3.850 HB3 :: 3.813 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.G57 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S58 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G59 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 176.987 CA :: 58.273 CB :: 64.072 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.494 HB2 :: 3.950 HB3 :: 3.852 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.T61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 175.398 CA :: 63.195 CB :: 69.425 CG2 :: 21.931 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 :: 8.295 HA :: 4.204 HB :: 4.258 HG21 :: 1.186 HG22 :: 1.186 HG23 :: 1.186 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 115.452 Ave N Shift Values>> N :: 115.7(5.05) 1.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.37 I 0.11 K 0.1 C Shift Assignments>> C :: 177.261 CA :: 58.068 CB :: 29.817 CG :: 36.166 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 :: 8.424 HA :: 4.140 HB2 :: 1.945 HB3 :: 1.945 HG2 :: 2.226 HG3 :: 2.226 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 :: 122.007 Ave N Shift Values>> N :: 120.68(3.68) 1.E63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.38 I 0.13 K 0.07 C Shift Assignments>> C :: 177.727 CA :: 58.059 CB :: 29.866 CG :: 36.526 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 :: 8.200 HA :: 4.074 HB2 :: 1.970 HB3 :: 1.970 HG2 :: 2.248 HG3 :: 2.216 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 :: 119.849 Ave N Shift Values>> N :: 120.68(3.68) 1.L64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.34 R 0.05 C Shift Assignments>> C :: 178.110 CA :: 56.834 CB :: 41.859 CG :: 27.001 CD1 :: 23.917 CD2 :: 24.642 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 :: 8.043 HA :: 4.107 HB2 :: 1.653 HB3 :: 1.581 HG :: 1.582 HD11 :: 0.807 HD12 :: 0.807 HD13 :: 0.807 HD21 :: 0.849 HD22 :: 0.849 HD23 :: 0.849 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 :: 120.927 Ave N Shift Values>> N :: 121.98(4.07) 1.R65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 K 0.09 G 0.07 HN Overlap>> 1.Y49 1.Y49 C Shift Assignments>> C :: 177.877 CA :: 58.260 CB :: 30.330 CG :: 27.497 CD :: 43.395 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 :: 8.124 HA :: 4.069 HB2 :: 1.827 HB3 :: 1.827 HG2 :: 1.653 HG3 :: 1.534 HD2 :: 3.137 HD3 :: 3.137 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.235 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.V66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 HN Overlap>> 1.R73 2.V9 1.R73 2.V9 C Shift Assignments>> C :: 177.398 CA :: 64.159 CB :: 32.312 CG1 :: 21.162 CG2 :: 21.640 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 :: 7.877 HA :: 3.844 HB :: 2.067 HG11 :: 0.877 HG12 :: 0.877 HG13 :: 0.877 HG21 :: 0.942 HG22 :: 0.942 HG23 :: 0.942 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.973 Ave N Shift Values>> N :: 121.02(4.96) 1.R67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.38 G 0.08 K 0.08 HN Overlap>> 1.A69 1.A69 C Shift Assignments>> C :: 177.740 CA :: 57.728 CB :: 30.537 CG :: 27.191 CD :: 43.521 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 :: 8.125 HA :: 4.163 HB2 :: 1.813 HB3 :: 1.813 HG2 :: 1.610 HG3 :: 1.610 HD2 :: 3.140 HD3 :: 3.140 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 :: 122.168 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.L68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.32 R 0.06 G 0.01 HN Overlap>> 1.E5 1.E5 C Shift Assignments>> C :: 177.877 CA :: 56.321 CB :: 42.164 CG :: 26.876 CD1 :: 23.686 CD2 :: 24.824 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.271 HA :: 4.195 HB2 :: 1.545 HB3 :: 1.545 HG :: 1.646 HD11 :: 0.807 HD12 :: 0.807 HD13 :: 0.807 HD21 :: 0.832 HD22 :: 0.832 HD23 :: 0.832 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 :: 121.119 Ave N Shift Values>> N :: 121.98(4.07) 1.A69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 C 0.04 I 0.01 HN Overlap>> 1.R67 1.R67 C Shift Assignments>> C :: 179.439 CA :: 53.959 CB :: 18.693 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.100 HA :: 4.168 HB1 :: 1.410 HB2 :: 1.410 HB3 :: 1.410 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.191 Ave N Shift Values>> N :: 123.23(3.7) 1.S70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.486 CB :: 63.174 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.194 HA :: 4.169 HB2 :: 3.920 HB3 :: 3.872 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 :: 113.569 Ave N Shift Values>> N :: 116.3(3.95) 1.H71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.35 C 0.32 H 0.31 C Shift Assignments>> CA :: 58.376 CB :: 30.820 CD2 :: 119.213 CE1 :: 138.805 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 :: 8.098 HA :: 4.433 HB2 :: 3.135 HB3 :: 3.135 HD2 :: 6.857 HE1 :: 7.682 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 120.739 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.L72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.33 R 0.06 A 0.01 HN Overlap>> 2.R16 2.R16 C Shift Assignments>> C :: 178.329 CA :: 56.415 CB :: 41.852 CG :: 26.795 CD1 :: 23.164 CD2 :: 25.267 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 :: 7.903 HA :: 4.072 HB2 :: 1.660 HB3 :: 1.470 HG :: 1.414 HD11 :: 0.781 HD12 :: 0.781 HD13 :: 0.781 HD21 :: 0.844 HD22 :: 0.844 HD23 :: 0.844 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 :: 119.304 Ave N Shift Values>> N :: 121.98(4.07) 1.R73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 K 0.1 G 0.08 HN Overlap>> 1.V66 1.V66 2.V9 2.V9 C Shift Assignments>> CA :: 58.152 CB :: 30.636 CG :: 27.556 CD :: 43.471 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.914 HA :: 4.073 HB2 :: 1.798 HB3 :: 1.798 HG2 :: 1.654 HG3 :: 1.513 HD2 :: 3.135 HD3 :: 3.135 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 118.986 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.K74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.4 R 0.16 C Shift Assignments>> C :: 177.384 CA :: 57.599 CB :: 32.611 CG :: 25.069 CD :: 29.247 CE :: 41.764 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 :: 7.902 HA :: 4.085 HB2 :: 1.743 HB3 :: 1.743 HG2 :: 1.368 HG3 :: 1.234 HD2 :: 1.470 HD3 :: 1.387 HE2 :: 2.645 HE3 :: 2.579 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 :: 119.498 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.3 R 0.07 G 0.02 HN Overlap>> 1.K77 1.K77 C Shift Assignments>> C :: 177.877 CA :: 55.900 CB :: 42.437 CG :: 26.843 CD1 :: 23.595 CD2 :: 25.010 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 :: 7.910 HA :: 4.167 HB2 :: 1.659 HB3 :: 1.627 HG :: 1.570 HD11 :: 0.793 HD12 :: 0.793 HD13 :: 0.793 HD21 :: 0.817 HD22 :: 0.817 HD23 :: 0.817 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 :: 120.629 Ave N Shift Values>> N :: 121.98(4.07) 1.R76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 K 0.1 G 0.08 HN Overlap>> 2.R8 2.R8 C Shift Assignments>> C :: 176.604 CA :: 56.750 CB :: 30.542 CG :: 27.395 CD :: 43.497 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 :: 8.048 HA :: 4.189 HB2 :: 1.815 HB3 :: 1.749 HG2 :: 1.649 HG3 :: 1.558 HD2 :: 3.133 HD3 :: 3.133 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.612 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.K77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.42 R 0.13 HN Overlap>> 1.L75 1.L75 C Shift Assignments>> C :: 176.412 CA :: 56.786 CB :: 32.986 CG :: 24.934 CD :: 29.157 CE :: 41.560 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 :: 8.013 HA :: 4.185 HB2 :: 1.723 HB3 :: 1.672 HG2 :: 1.350 HG3 :: 1.226 HD2 :: 1.485 HD3 :: 1.423 HE2 :: 2.585 HE3 :: 2.494 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 :: 120.621 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R78 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 HN Overlap>> 2.R19 2.R19 C Shift Assignments>> C :: 175.919 CA :: 56.282 CB :: 30.826 CG :: 27.217 CD :: 43.493 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 :: 8.109 HA :: 4.279 HB2 :: 1.830 HB3 :: 1.736 HG2 :: 1.570 HG3 :: 1.570 HD2 :: 3.138 HD3 :: 3.138 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 :: 120.554 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.L79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.28 R 0.07 G 0.02 A 0.01 C Shift Assignments>> C :: 176.069 CA :: 55.193 CB :: 42.287 CG :: 26.840 CD1 :: 23.419 CD2 :: 25.159 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 :: 8.206 HA :: 4.327 HB2 :: 1.591 HB3 :: 1.591 HG :: 1.539 HD11 :: 0.811 HD12 :: 0.811 HD13 :: 0.811 HD21 :: 0.866 HD22 :: 0.866 HD23 :: 0.866 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 :: 122.906 Ave N Shift Values>> N :: 121.98(4.07) 1.L80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.29 R 0.13 G 0.1 C Shift Assignments>> CA :: 56.679 CB :: 43.523 CG :: 27.257 CD1 :: 23.802 CD2 :: 25.308 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 :: 7.676 HA :: 4.132 HB2 :: 1.537 HB3 :: 1.537 HG :: 1.545 HD11 :: 0.806 HD12 :: 0.806 HD13 :: 0.806 HD21 :: 0.849 HD22 :: 0.849 HD23 :: 0.849 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 :: 127.363 Ave N Shift Values>> N :: 121.98(4.07) 2.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.3 L 0.24 R 0.24 C 0.1 F 0.02 D 0.02 Y 0.01 K 0.01 C Shift Assignments>> CA :: 44.166 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.756 HA3 :: 3.756 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 2.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.148 CB :: 64.047 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.502 HB2 :: 3.883 HB3 :: 3.836 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) 2.Y3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.57 C 0.42 C Shift Assignments>> C :: 176.445 CA :: 58.921 CB :: 38.682 CD1 :: 133.261 CE1 :: 118.266 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>> HA :: 4.595 HB2 :: 3.067 HB3 :: 3.067 HD1 :: 7.128 HD2 :: 7.128 HE1 :: 6.819 HE2 :: 6.819 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) 2.T4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 175.127 CA :: 62.967 CB :: 69.604 CG2 :: 21.807 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 :: 7.933 HA :: 4.129 HB :: 4.199 HG21 :: 1.200 HG22 :: 1.200 HG23 :: 1.200 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 :: 114.360 Ave N Shift Values>> N :: 115.7(5.05) 2.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.38 I 0.1 K 0.1 HN Overlap>> 2.R10 2.R10 C Shift Assignments>> C :: 177.254 CA :: 57.780 CB :: 29.937 CG :: 36.236 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 :: 8.191 HA :: 4.173 HB2 :: 2.025 HB3 :: 2.025 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 :: 122.429 Ave N Shift Values>> N :: 120.68(3.68) 2.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.38 I 0.12 K 0.09 C Shift Assignments>> C :: 177.662 CA :: 57.922 CB :: 29.726 CG :: 36.393 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 :: 8.305 HA :: 4.123 HB2 :: 2.004 HB3 :: 2.004 HG2 :: 2.305 HG3 :: 2.238 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 :: 120.275 Ave N Shift Values>> N :: 120.68(3.68) 2.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.33 R 0.05 G 0.01 C Shift Assignments>> C :: 178.026 CA :: 56.600 CB :: 42.011 CG :: 26.960 CD1 :: 23.869 CD2 :: 24.615 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 :: 8.034 HA :: 4.145 HB2 :: 1.599 HB3 :: 1.599 HD11 :: 0.843 HD12 :: 0.843 HD13 :: 0.843 HD21 :: 0.884 HD22 :: 0.884 HD23 :: 0.884 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 :: 121.231 Ave N Shift Values>> N :: 121.98(4.07) 2.R8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 K 0.1 G 0.07 HN Overlap>> 1.R76 1.R76 C Shift Assignments>> C :: 177.749 CA :: 57.940 CB :: 30.316 CG :: 27.376 CD :: 43.331 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 :: 8.066 HA :: 4.129 HB2 :: 1.875 HB3 :: 1.875 HD2 :: 3.184 HD3 :: 3.184 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.541 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.13 HN Overlap>> 1.V66 1.R73 1.V66 1.R73 C Shift Assignments>> C :: 177.245 CA :: 64.025 CB :: 32.339 CG1 :: 21.441 CG2 :: 21.153 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 :: 7.888 HA :: 3.925 HB :: 2.107 HG11 :: 0.989 HG12 :: 0.989 HG13 :: 0.989 HG21 :: 0.931 HG22 :: 0.931 HG23 :: 0.931 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 :: 119.007 Ave N Shift Values>> N :: 121.02(4.96) 2.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 G 0.09 K 0.09 HN Overlap>> 2.E5 2.E5 C Shift Assignments>> C :: 177.527 CA :: 57.520 CB :: 30.548 CG :: 27.392 CD :: 43.555 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 :: 8.135 HA :: 4.239 HB2 :: 1.863 HB3 :: 1.863 HD2 :: 3.172 HD3 :: 3.172 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 :: 122.489 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.31 R 0.06 G 0.01 A 0.01 C Shift Assignments>> C :: 177.886 CA :: 56.045 CB :: 42.197 CG :: 26.840 CD1 :: 23.458 CD2 :: 24.889 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 :: 8.220 HA :: 4.267 HB2 :: 1.634 HB3 :: 1.634 HD11 :: 0.851 HD12 :: 0.851 HD13 :: 0.851 HD21 :: 0.893 HD22 :: 0.893 HD23 :: 0.893 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 :: 121.382 Ave N Shift Values>> N :: 121.98(4.07) 2.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 C 0.04 I 0.01 C Shift Assignments>> CA :: 53.698 CB :: 18.765 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.101 HA :: 4.250 HB1 :: 1.446 HB2 :: 1.446 HB3 :: 1.446 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.649 Ave N Shift Values>> N :: 123.23(3.7) 2.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 60.163 CB :: 63.225 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.205 HA :: 4.239 HB2 :: 3.960 HB3 :: 3.915 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 :: 113.685 Ave N Shift Values>> N :: 116.3(3.95) 2.H14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.34 C 0.32 H 0.32 C Shift Assignments>> C :: 176.407 CA :: 57.918 CB :: 30.749 CD2 :: 119.230 CE1 :: 138.932 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>> HA :: 4.519 HB2 :: 3.172 HB3 :: 3.172 HD2 :: 6.946 HE1 :: 7.732 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) 2.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.32 R 0.06 A 0.01 G 0.01 C Shift Assignments>> C :: 178.142 CA :: 56.064 CB :: 41.916 CG :: 26.736 CD1 :: 23.117 CD2 :: 25.160 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 :: 7.836 HA :: 4.169 HB2 :: 1.691 HB3 :: 1.532 HG :: 1.420 HD11 :: 0.840 HD12 :: 0.840 HD13 :: 0.840 HD21 :: 0.901 HD22 :: 0.901 HD23 :: 0.901 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 :: 119.936 Ave N Shift Values>> N :: 121.98(4.07) 2.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.37 K 0.09 G 0.09 HN Overlap>> 1.L72 1.L72 C Shift Assignments>> C :: 177.026 CA :: 57.384 CB :: 30.504 CG :: 27.486 CD :: 43.542 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.927 HA :: 4.178 HB2 :: 1.852 HB3 :: 1.852 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 119.352 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.38 R 0.2 G 0.01 C Shift Assignments>> C :: 177.022 CA :: 57.108 CB :: 32.739 CG :: 25.009 CD :: 29.284 CE :: 42.203 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 :: 7.968 HA :: 4.217 HB2 :: 1.838 HB3 :: 1.816 HG2 :: 1.493 HG3 :: 1.404 HD2 :: 1.688 HD3 :: 1.688 HE2 :: 2.995 HE3 :: 2.995 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 :: 120.082 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.29 R 0.07 G 0.02 A 0.01 HN Overlap>> 1.S15 1.S15 C Shift Assignments>> C :: 177.558 CA :: 55.577 CB :: 42.343 CG :: 26.957 CD1 :: 23.468 CD2 :: 24.952 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 :: 7.953 HA :: 4.265 HB2 :: 1.660 HB3 :: 1.573 HD11 :: 0.851 HD12 :: 0.851 HD13 :: 0.851 HD21 :: 0.891 HD22 :: 0.891 HD23 :: 0.891 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 :: 121.330 Ave N Shift Values>> N :: 121.98(4.07) 2.R19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.36 K 0.09 G 0.08 HN Overlap>> 1.R78 1.R78 C Shift Assignments>> C :: 176.326 CA :: 56.388 CB :: 30.666 CG :: 27.247 CD :: 43.516 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 :: 8.104 HA :: 4.275 HB2 :: 1.799 HB3 :: 1.799 HD2 :: 3.212 HD3 :: 3.212 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 :: 120.507 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.39 R 0.18 G 0.01 HN Overlap>> 1.E25 1.E25 2.R21 2.R21 C Shift Assignments>> C :: 176.280 CA :: 56.435 CB :: 33.102 CG :: 24.845 CD :: 29.118 CE :: 42.195 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 :: 8.131 HA :: 4.268 HB2 :: 1.825 HB3 :: 1.765 HG2 :: 1.459 HG3 :: 1.414 HD2 :: 1.687 HD3 :: 1.687 HE2 :: 2.992 HE3 :: 2.992 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 :: 121.499 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.R21 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 HN Overlap>> 1.E25 2.K20 1.E25 2.K20 C Shift Assignments>> C :: 175.855 CA :: 56.203 CB :: 30.917 CG :: 27.175 CD :: 43.517 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 :: 8.220 HA :: 4.315 HB2 :: 1.845 HB3 :: 1.782 HD2 :: 3.207 HD3 :: 3.207 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 :: 121.496 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.28 R 0.07 A 0.01 G 0.01 C Shift Assignments>> C :: 176.086 CA :: 55.224 CB :: 42.226 CG :: 26.923 CD1 :: 23.431 CD2 :: 25.081 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 :: 8.267 HA :: 4.364 HB2 :: 1.631 HB3 :: 1.631 HD11 :: 0.861 HD12 :: 0.861 HD13 :: 0.861 HD21 :: 0.928 HD22 :: 0.928 HD23 :: 0.928 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 :: 123.638 Ave N Shift Values>> N :: 121.98(4.07) 2.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.29 R 0.12 G 0.1 C Shift Assignments>> CA :: 56.685 CB :: 43.512 CG :: 27.282 CD1 :: 23.746 CD2 :: 25.234 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 :: 7.697 HA :: 4.180 HB2 :: 1.577 HB3 :: 1.577 HD11 :: 0.856 HD12 :: 0.856 HD13 :: 0.856 HD21 :: 0.900 HD22 :: 0.900 HD23 :: 0.900 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 :: 127.626 Ave N Shift Values>> N :: 121.98(4.07) 3.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 102 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 100 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 103 #Suspicious: 0 C Shift Results: #Consistent: 398 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 628 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 85 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.P24 HG3 = 0.579(S), Expected = 1.92, Std = 0.3700, ChiSquare = 2.8972e-04