Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.25 Q 0.23 K 0.22 R 0.07 H 0.07 W 0.06 E 0.04 V 0.02 C Shift Assignments>> CA :: 55.817 CB :: 33.379 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.216 HA :: 4.284 HB2 :: 1.856 HB3 :: 1.856 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 121.434 Ave N Shift Values>> N :: 120.1(3.88) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.27 E 0.21 M 0.13 R 0.03 I 0.01 C Shift Assignments>> CA :: 56.191 CB :: 29.681 CG :: 34.213 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 :: 8.357 HA :: 4.128 HB2 :: 1.845 HB3 :: 1.845 HG2 :: 2.135 HG3 :: 2.135 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 :: 122.191 Ave N Shift Values>> N :: 120.68(3.68) 1.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.95 I 0.03 L 0.01 C Shift Assignments>> CD1 :: 21.927 CD2 :: 19.564 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 :: 8.282 HA :: 4.286 HB2 :: 1.49 HB3 :: 1.49 HD11 :: 0.004 HD12 :: 0.004 HD13 :: 0.004 HD21 :: 0.004 HD22 :: 0.004 HD23 :: 0.004 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 :: 123.555 Ave N Shift Values>> N :: 121.98(4.07) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.28 V 0.2 P 0.2 T 0.16 I 0.12 C Shift Assignments>> CB :: 64.328 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.203 HA :: 4.312 HB2 :: 3.85 HB3 :: 3.85 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.09 Ave N Shift Values>> N :: 116.3(3.95) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.21 L 0.01 C Shift Assignments>> CA :: 52.643 CB :: 19.646 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.272 HA :: 4.253 HB1 :: 1.305 HB2 :: 1.305 HB3 :: 1.305 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.443 Ave N Shift Values>> N :: 123.23(3.7) 1.I6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 61.073 CB :: 38.383 CG1 :: 27.69 CG2 :: 17.922 CD1 :: 13.324 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 :: 7.898 HA :: 4.031 HB :: 1.782 HG12 :: 1.389 HG13 :: 1.389 HG21 :: 0.745 HG22 :: 0.745 HG23 :: 0.745 HD11 :: 0.745 HD12 :: 0.745 HD13 :: 0.745 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 :: 118.556 Ave N Shift Values>> N :: 121.6(4.72) 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.08 R 0.02 C Shift Assignments>> CA :: 45.662 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.189 HA2 :: 3.853 HA3 :: 3.853 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.775 Ave N Shift Values>> N :: 109.91(4.29) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 H 0.16 W 0.15 E 0.15 Q 0.12 M 0.1 K 0.08 V 0.01 I 0.01 C Shift Assignments>> CA :: 56.464 CB :: 30.641 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 :: 8.103 HA :: 4.168 HB2 :: 1.818 HB3 :: 1.818 HG2 :: 2.173 HG3 :: 2.173 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 :: 120.126 Ave N Shift Values>> N :: 120.68(3.68) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.75 Q 0.11 K 0.06 E 0.05 R 0.01 C Shift Assignments>> CA :: 55.617 CB :: 32.645 CG :: 32.224 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 :: 8.437 HA :: 4.22 HB2 :: 1.643 HB3 :: 1.643 HG2 :: 2.237 HG3 :: 2.237 HE21 :: 6.762 HE22 :: 6.762 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 :: 121.265 NE2 :: 112.160 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 62.329 CB :: 32.804 CG1 :: 21.014 CG2 :: 20.524 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 :: 7.969 HA :: 3.965 HB :: 1.862 HG11 :: 0.755 HG12 :: 0.755 HG13 :: 0.755 HG21 :: 0.755 HG22 :: 0.755 HG23 :: 0.755 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.711 Ave N Shift Values>> N :: 121.02(4.96) 1.F11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.61 F 0.38 C Shift Assignments>> CA :: 59.198 CB :: 39.688 CD1 :: 132.833 CE1 :: 133.042 CZ :: 132.764 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 :: 7.63 HA :: 4.328 HB2 :: 3.029 HB3 :: 3.029 HD1 :: 6.683 HD2 :: 6.683 HE1 :: 6.761 HE2 :: 6.761 HZ :: 6.507 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 :: 124.81 Ave N Shift Values>> N :: 120.69(4.18) 1.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 M 0.16 L 0.09 C Shift Assignments>> CA :: 51.706 CB :: 21.077 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.097 HA :: 4.8 HB1 :: 1.438 HB2 :: 1.438 HB3 :: 1.438 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.98 Ave N Shift Values>> N :: 123.23(3.7) 1.V13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 64.414 CB :: 32.987 CG1 :: 23.238 CG2 :: 22.809 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.89 HA :: 3.4 HB :: 1.85 HG11 :: 0.685 HG12 :: 0.685 HG13 :: 0.685 HG21 :: 0.685 HG22 :: 0.685 HG23 :: 0.685 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 :: 125.102 Ave N Shift Values>> N :: 121.02(4.96) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.59 M 0.25 I 0.1 Q 0.02 K 0.01 C Shift Assignments>> CA :: 58.31 CB :: 31.91 CG :: 36.57 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 :: 9.352 HA :: 4.85 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 :: 128.594 Ave N Shift Values>> N :: 120.68(3.68) 1.S15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.5 CB :: 64.88 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.67 HA :: 4.266 HB2 :: 3.776 HB3 :: 3.776 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 :: 109.36 Ave N Shift Values>> N :: 116.3(3.95) 1.I16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 60.59 CB :: 39.69 CG1 :: 28.49 CG2 :: 18.53 CD1 :: 13.56 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 :: 8.34 HA :: 4.08 HB :: 1.356 HG12 :: 1.066 HG13 :: 1.066 HG21 :: 0.048 HG22 :: 0.048 HG23 :: 0.048 HD11 :: 0.048 HD12 :: 0.048 HD13 :: 0.048 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.955 Ave N Shift Values>> N :: 121.6(4.72) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.55 K 0.32 G 0.11 C Shift Assignments>> CA :: 56.68 CB :: 32.79 CG :: 26.38 CD :: 43.3 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 :: 9.055 HA :: 4.307 HB2 :: 1.869 HB3 :: 1.869 HG2 :: 1.468 HG3 :: 1.468 HD2 :: 2.982 HD3 :: 2.982 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 123.179 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.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.89 K 0.06 G 0.03 C Shift Assignments>> CA :: 55.49 CB :: 38.303 CG :: 26.38 CD :: 29.554 CE :: 42.27 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 :: 7.035 HA :: 4.668 HB2 :: 1.874 HB3 :: 1.874 HG2 :: 1.61 HG3 :: 1.61 HD2 :: 1.837 HD3 :: 1.837 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 :: 115.645 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.83 K 0.07 G 0.06 M 0.01 C Shift Assignments>> CA :: 55.24 CB :: 38.12 CG :: 25.18 CD :: 30.471 CE :: 42.56 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 :: 8.145 HA :: 5.342 HB2 :: 1.785 HB3 :: 1.785 HG2 :: 1.058 HG3 :: 1.058 HD2 :: 1.718 HD3 :: 1.718 HE2 :: 2.797 HE3 :: 2.797 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 :: 122.64 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.65 R 0.29 G 0.05 C Shift Assignments>> CA :: 54.55 CB :: 33.231 CG :: 25.369 CD :: 42.661 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 :: 9.33 HA :: 4.702 HB2 :: 1.543 HB3 :: 1.543 HG2 :: 1.071 HG3 :: 1.071 HD2 :: 2.997 HD3 :: 2.997 HE :: 6.487 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 :: 124.12 NE :: 118.499 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.V21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 61.04 CB :: 33.09 CG1 :: 21.27 CG2 :: 21.27 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.195 HA :: 4.614 HB :: 1.69 HG11 :: 0.705 HG12 :: 0.705 HG13 :: 0.705 HG21 :: 0.705 HG22 :: 0.705 HG23 :: 0.705 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 :: 119.325 Ave N Shift Values>> N :: 121.02(4.96) 1.R22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 K 0.36 G 0.17 C Shift Assignments>> CA :: 54.99 CB :: 33.6 CG :: 27.74 CD :: 43.42 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 :: 8.974 HA :: 4.419 HB2 :: 1.454 HB3 :: 1.454 HG2 :: 1.286 HG3 :: 1.286 HD2 :: 3.013 HD3 :: 3.013 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 :: 128.805 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.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.48 K 0.46 M 0.02 G 0.02 C Shift Assignments>> CA :: 57.101 CB :: 30.34 CG :: 25.63 CD :: 29.36 CE :: 42.31 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 :: 3.731 HB2 :: 1.852 HB3 :: 1.852 HG2 :: 1.259 HG3 :: 1.259 HD2 :: 1.56 HD3 :: 1.56 HE2 :: 2.862 HE3 :: 2.862 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.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 R 0.02 C Shift Assignments>> CA :: 45.49 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.269 HA2 :: 3.983 HA3 :: 3.983 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 102.697 Ave N Shift Values>> N :: 109.91(4.29) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.73 R 0.19 M 0.03 G 0.02 C Shift Assignments>> CA :: 54.42 CB :: 33.91 CG :: 24.39 CD :: 28.62 CE :: 42.31 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 :: 7.71 HA :: 4.534 HB2 :: 1.923 HB3 :: 1.923 HG2 :: 1.368 HG3 :: 1.368 HD2 :: 1.644 HD3 :: 1.644 HE2 :: 2.952 HE3 :: 2.952 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 :: 121.695 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 63.2 CB :: 32.35 CG1 :: 22.4 CG2 :: 22.52 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.605 HA :: 4.143 HB :: 1.701 HG11 :: 0.846 HG12 :: 0.846 HG13 :: 0.846 HG21 :: 0.846 HG22 :: 0.846 HG23 :: 0.846 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 :: 124.335 Ave N Shift Values>> N :: 121.02(4.96) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.71 E 0.26 C Shift Assignments>> CA :: 53.98 CB :: 35.59 CG :: 36.58 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 :: 8.885 HA :: 4.886 HB2 :: 1.758 HB3 :: 1.758 HG2 :: 2.013 HG3 :: 2.013 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 :: 126.24 Ave N Shift Values>> N :: 120.68(3.68) 1.Y28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.93 G 0.06 C Shift Assignments>> CA :: 56.21 CB :: 42.508 CD1 :: 132.805 CD2 :: 132.827 CE1 :: 117.024 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 :: 9.305 HA :: 5.33 HB2 :: 2.687 HB3 :: 2.687 HD1 :: 6.669 HD2 :: 6.669 HE1 :: 6.502 HE2 :: 6.502 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 :: 117.704 Ave N Shift Values>> N :: 120.79(4.69) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.68 L 0.29 R 0.01 C Shift Assignments>> CA :: 53.62 CB :: 40.55 CG :: 27.0 CD1 :: 25.75 CD2 :: 20.52 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 :: 8.029 HA :: 3.64 HB2 :: 0.79 HB3 :: 0.79 HG :: 0.5 HD11 :: 0.27 HD12 :: 0.27 HD13 :: 0.27 HD21 :: 0.27 HD22 :: 0.27 HD23 :: 0.27 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 :: 127.352 Ave N Shift Values>> N :: 121.98(4.07) 1.V30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 60.585 CB :: 33.83 CG1 :: 20.902 CG2 :: 21.729 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.664 HA :: 4.04 HB :: 1.391 HG11 :: 0.186 HG12 :: 0.186 HG13 :: 0.186 HG21 :: 0.186 HG22 :: 0.186 HG23 :: 0.186 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 :: 126.253 Ave N Shift Values>> N :: 121.02(4.96) 1.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 W 0.15 H 0.15 E 0.14 M 0.12 Q 0.1 K 0.1 V 0.02 I 0.01 C Shift Assignments>> CA :: 56.81 CB :: 30.977 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 :: 8.08 HA :: 4.476 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 :: 124.633 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.W32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.95 H 0.04 C Shift Assignments>> CA :: 56.355 CB :: 31.218 CD1 :: 127.741 CE3 :: 120.502 CZ2 :: 114.629 CH2 :: 124.2 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 :: 8.629 HA :: 4.775 HB2 :: 3.287 HB3 :: 3.287 HD1 :: 7.224 HE1 :: 10.402 HE3 :: 7.335 HZ2 :: 7.452 HZ3 :: 7.018 HH2 :: 6.872 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 :: 130.882 NE1 :: 130.689 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.6 R 0.31 M 0.06 G 0.01 C Shift Assignments>> CA :: 58.787 CB :: 31.724 CG :: 24.544 CD :: 29.691 CE :: 42.2 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.453 HA :: 4.16 HB2 :: 1.794 HB3 :: 1.794 HG2 :: 0.961 HG3 :: 0.961 HD2 :: 1.441 HD3 :: 1.441 HE2 :: 2.7 HE3 :: 2.7 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 125.628 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.85 L 0.09 R 0.03 C Shift Assignments>> CA :: 45.404 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> HA2 :: 3.951 HA3 :: 3.951 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) 1.W35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.95 H 0.04 C Shift Assignments>> CA :: 54.4 CB :: 31.49 CD1 :: 126.917 CE3 :: 119.808 CZ2 :: 114.385 CZ3 :: 121.618 CH2 :: 124.151 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 :: 7.65 HA :: 4.887 HB2 :: 3.083 HB3 :: 3.083 HD1 :: 6.926 HE1 :: 10.209 HE3 :: 6.66 HZ2 :: 7.056 HZ3 :: 6.574 HH2 :: 6.888 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 :: 119.989 NE1 :: 129.817 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.P36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 62.586 CB :: 31.724 CG :: 27.991 CD :: 51.626 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 :: 4.845 HB2 :: 2.618 HB3 :: 2.618 HG2 :: 2.194 HG3 :: 2.194 HD2 :: 3.94 HD3 :: 3.94 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.P37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.48 P 0.44 I 0.03 W 0.01 C Shift Assignments>> CA :: 64.08 CB :: 32.594 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>> HG2 :: 2.165 HG3 :: 2.165 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.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.49 K 0.4 G 0.08 M 0.01 C Shift Assignments>> CA :: 58.480 CB :: 32.117 CG :: 25.991 CD :: 28.979 CE :: 43.164 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 :: 4.171 HB2 :: 2.24 HB3 :: 2.24 HG2 :: 1.267 HG3 :: 1.267 HD2 :: 1.724 HD3 :: 1.724 HE2 :: 2.959 HE3 :: 2.959 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.Y39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Y 0.99 C Shift Assignments>> CA :: 58.574 CB :: 38.32 CD1 :: 133.138 CE1 :: 118.204 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 :: 4.501 HB2 :: 3.299 HB3 :: 3.299 HD1 :: 7.138 HD2 :: 7.138 HE1 :: 6.84 HE2 :: 6.84 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) 1.S40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> CA :: 61.28 CB :: 64.319 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.77 HA :: 4.848 HB2 :: 3.548 HB3 :: 3.548 HG :: 4.488 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.72 Ave N Shift Values>> N :: 116.3(3.95) 1.T41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 59.61 CB :: 71.865 CG2 :: 23.855 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 :: 7.826 HA :: 4.64 HB :: 4.322 HG1 :: 4.83 HG21 :: 1.247 HG22 :: 1.247 HG23 :: 1.247 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 :: 113.694 Ave N Shift Values>> N :: 115.7(5.05) 1.W42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.94 H 0.05 C Shift Assignments>> CA :: 56.71 CB :: 29.61 CD1 :: 127.615 CE3 :: 120.196 CZ2 :: 114.576 CZ3 :: 121.828 CH2 :: 122.91 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 :: 8.57 HA :: 4.84 HB2 :: 2.873 HB3 :: 2.873 HD1 :: 7.109 HE1 :: 9.99 HE3 :: 6.834 HZ2 :: 7.311 HZ3 :: 6.574 HH2 :: 6.645 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 122.6 NE1 :: 129.62 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.E43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.7 E 0.18 Q 0.08 K 0.01 C Shift Assignments>> CA :: 52.09 CB :: 32.206 CG :: 35.449 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 :: 9.73 HA :: 5.161 HB2 :: 1.629 HB3 :: 1.629 HG2 :: 2.385 HG3 :: 2.385 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 :: 124.841 Ave N Shift Values>> N :: 120.68(3.68) 1.P44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 62.55 CB :: 32.65 CG :: 26.738 CD :: 51.137 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 :: 4.679 HB2 :: 2.29 HB3 :: 2.29 HG2 :: 1.697 HG3 :: 1.697 HD2 :: 3.717 HD3 :: 3.717 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.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.5 I 0.27 K 0.08 M 0.07 Q 0.05 C Shift Assignments>> CA :: 60.097 CB :: 30.279 CG :: 35.946 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 :: 8.256 HA :: 3.982 HB2 :: 2.207 HB3 :: 2.207 HG2 :: 2.348 HG3 :: 2.348 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 :: 120.26 Ave N Shift Values>> N :: 120.68(3.68) 1.E46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.47 I 0.35 K 0.12 Q 0.03 M 0.01 C Shift Assignments>> CA :: 58.96 CB :: 28.67 CG :: 36.515 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 :: 9.72 HA :: 4.219 HB2 :: 2.047 HB3 :: 2.047 HG2 :: 2.296 HG3 :: 2.296 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 :: 118.234 Ave N Shift Values>> N :: 120.68(3.68) 1.H47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.52 W 0.47 C Shift Assignments>> CA :: 55.135 CB :: 30.261 CE1 :: 138.235 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 :: 8.201 HA :: 4.779 HB2 :: 3.428 HB3 :: 3.428 HD2 :: 6.679 HE1 :: 7.73 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 :: 117.099 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.I48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.97 M 0.01 C Shift Assignments>> CA :: 60.19 CB :: 35.46 CG1 :: 27.635 CG2 :: 18.875 CD1 :: 11.32 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 :: 7.751 HA :: 4.012 HB :: 2.189 HG12 :: 1.388 HG13 :: 1.388 HG21 :: 0.48 HG22 :: 0.48 HG23 :: 0.48 HD11 :: 0.48 HD12 :: 0.48 HD13 :: 0.48 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.502 Ave N Shift Values>> N :: 121.6(4.72) 1.L49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.72 R 0.22 A 0.02 G 0.01 C Shift Assignments>> CA :: 56.11 CB :: 42.155 CG :: 27.49 CD1 :: 25.75 CD2 :: 22.89 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 :: 8.375 HA :: 4.219 HB2 :: 1.676 HB3 :: 1.676 HG :: 1.641 HD11 :: 0.866 HD12 :: 0.866 HD13 :: 0.866 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 :: 125.859 Ave N Shift Values>> N :: 121.98(4.07) 1.D50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.42 L 0.26 G 0.1 R 0.07 K 0.06 F 0.03 Y 0.02 C Shift Assignments>> CA :: 50.531 CB :: 42.186 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 :: 7.286 HA :: 5.086 HB2 :: 2.824 HB3 :: 2.824 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 117.512 Ave N Shift Values>> N :: 120.73(4.2) 1.P51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 64.59 CB :: 32.73 CG :: 27.354 CD :: 51.604 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 :: 4.251 HB2 :: 2.33 HB3 :: 2.33 HG2 :: 1.981 HG3 :: 1.981 HD2 :: 3.97 HD3 :: 3.97 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.R52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.65 G 0.25 K 0.09 C Shift Assignments>> CA :: 59.1 CB :: 30.73 CG :: 27.935 CD :: 43.92 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 :: 8.323 HA :: 4.025 HB2 :: 1.845 HB3 :: 1.845 HG2 :: 1.687 HG3 :: 1.687 HD2 :: 3.16 HD3 :: 3.16 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 :: 118.26 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.L53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 R 0.35 G 0.05 K 0.01 C Shift Assignments>> CA :: 57.71 CB :: 42.83 CG :: 27.49 CD1 :: 26.65 CD2 :: 23.51 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 :: 7.71 HA :: 3.965 HB2 :: 1.706 HB3 :: 1.706 HG :: 1.583 HD11 :: 0.799 HD12 :: 0.799 HD13 :: 0.799 HD21 :: 0.799 HD22 :: 0.799 HD23 :: 0.799 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 :: 118.55 Ave N Shift Values>> N :: 121.98(4.07) 1.V54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 66.39 CB :: 32.335 CG1 :: 21.86 CG2 :: 22.51 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 :: 6.89 HA :: 3.282 HB :: 2.04 HG11 :: 0.876 HG12 :: 0.876 HG13 :: 0.876 HG21 :: 0.876 HG22 :: 0.876 HG23 :: 0.876 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 :: 120.092 Ave N Shift Values>> N :: 121.02(4.96) 1.M55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.96 I 0.02 A 0.01 HN Overlap>> 1.E62 1.E62 C Shift Assignments>> CA :: 59.015 CB :: 33.129 CG :: 32.363 CE :: 17.31 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.765 HA :: 4.057 HB2 :: 2.045 HB3 :: 2.045 HG2 :: 2.536 HG3 :: 2.536 HE1 :: 1.96 HE2 :: 1.96 HE3 :: 1.96 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 :: 118.917 Ave N Shift Values>> N :: 120.1(3.88) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.52 A 0.42 I 0.02 HN Overlap>> 1.Y69 1.Y69 C Shift Assignments>> CA :: 54.974 CB :: 18.5 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.93 HA :: 4.105 HB1 :: 1.415 HB2 :: 1.415 HB3 :: 1.415 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.79 Ave N Shift Values>> N :: 123.23(3.7) 1.Y57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> CA :: 61.54 CB :: 38.625 CD1 :: 133.205 CD2 :: 133.205 CE1 :: 118.25 CE2 :: 118.25 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 :: 7.284 HA :: 4.204 HB2 :: 3.041 HB3 :: 3.041 HD1 :: 6.966 HD2 :: 6.966 HE1 :: 6.646 HE2 :: 6.646 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.36 Ave N Shift Values>> N :: 120.79(4.69) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.51 I 0.36 K 0.07 M 0.03 Q 0.01 C Shift Assignments>> CA :: 59.209 CB :: 29.48 CG :: 36.83 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 :: 8.457 HA :: 3.69 HB2 :: 1.994 HB3 :: 1.994 HG2 :: 2.548 HG3 :: 2.548 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 :: 119.61 Ave N Shift Values>> N :: 120.68(3.68) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.53 I 0.34 K 0.06 M 0.04 Q 0.01 C Shift Assignments>> CA :: 59.213 CB :: 29.815 CG :: 36.84 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 :: 8.251 HA :: 3.967 HB2 :: 1.972 HB3 :: 1.972 HG2 :: 2.353 HG3 :: 2.353 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 :: 119.65 Ave N Shift Values>> N :: 120.68(3.68) 1.K60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.63 R 0.3 M 0.03 G 0.02 C Shift Assignments>> CA :: 59.49 CB :: 32.35 CG :: 24.96 CD :: 29.36 CE :: 42.393 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 :: 7.53 HA :: 3.89 HB2 :: 1.91 HB3 :: 1.91 HG2 :: 1.392 HG3 :: 1.392 HD2 :: 1.616 HD3 :: 1.616 HE2 :: 2.941 HE3 :: 2.941 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 :: 121.27 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.54 I 0.33 K 0.05 M 0.04 Q 0.01 C Shift Assignments>> CA :: 59.15 CB :: 29.98 CG :: 36.95 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 :: 8.03 HA :: 3.869 HB2 :: 1.728 HB3 :: 1.728 HG2 :: 1.992 HG3 :: 1.992 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 :: 119.204 Ave N Shift Values>> N :: 120.68(3.68) 1.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.53 I 0.23 K 0.12 M 0.05 Q 0.05 HN Overlap>> 1.M55 1.M55 C Shift Assignments>> CA :: 58.856 CB :: 29.62 CG :: 36.27 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 :: 7.836 HA :: 4.015 HB2 :: 2.005 HB3 :: 2.005 HG2 :: 2.213 HG3 :: 2.213 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 :: 118.993 Ave N Shift Values>> N :: 120.68(3.68) 1.R63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.67 G 0.17 K 0.13 HN Overlap>> 1.R65 1.R65 C Shift Assignments>> CA :: 58.34 CB :: 30.29 CG :: 28.24 CD :: 43.67 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 :: 7.951 HA :: 4.021 HB2 :: 1.828 HB3 :: 1.828 HG2 :: 1.543 HG3 :: 1.543 HD2 :: 3.131 HD3 :: 3.131 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 :: 120.75 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.D64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.2 D 0.19 L 0.17 K 0.13 I 0.03 R 0.02 C Shift Assignments>> CA :: 56.49 CB :: 40.57 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 :: 8.46 HA :: 4.379 HB2 :: 2.657 HB3 :: 2.657 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 :: 120.452 Ave N Shift Values>> N :: 120.73(4.2) 1.R65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.67 G 0.2 K 0.11 HN Overlap>> 1.R63 1.R63 C Shift Assignments>> CA :: 58.708 CB :: 30.686 CG :: 27.84 CD :: 43.775 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 :: 7.946 HA :: 4.031 HB2 :: 1.832 HB3 :: 1.832 HG2 :: 1.694 HG3 :: 1.694 HD2 :: 3.13 HD3 :: 3.13 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 :: 120.79 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.A66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.62 M 0.35 C Shift Assignments>> CA :: 53.85 CB :: 18.85 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.04 HA :: 4.165 HB1 :: 1.417 HB2 :: 1.417 HB3 :: 1.417 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.52 Ave N Shift Values>> N :: 123.23(3.7) 1.S67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.39 CB :: 63.95 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.96 HA :: 4.398 HB2 :: 3.749 HB3 :: 3.749 HG :: 4.664 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 :: 113.35 Ave N Shift Values>> N :: 116.3(3.95) 1.G68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.07 R 0.01 C Shift Assignments>> CA :: 45.775 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.013 HA2 :: 3.891 HA3 :: 3.891 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.815 Ave N Shift Values>> N :: 109.91(4.29) 1.Y69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 HN Overlap>> 1.A56 1.A56 C Shift Assignments>> CA :: 58.18 CB :: 38.62 CD1 :: 133.062 CE1 :: 118.09 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 :: 7.895 HA :: 4.439 HB2 :: 2.941 HB3 :: 2.941 HD1 :: 7.035 HD2 :: 7.035 HE1 :: 6.762 HE2 :: 6.762 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 :: 119.803 Ave N Shift Values>> N :: 120.79(4.69) 1.R70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.68 G 0.16 K 0.15 C Shift Assignments>> CA :: 55.92 CB :: 31.3 CG :: 27.17 CD :: 43.63 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 :: 8.012 HA :: 4.242 HB2 :: 1.746 HB3 :: 1.746 HG2 :: 1.495 HG3 :: 1.495 HD2 :: 3.105 HD3 :: 3.105 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 123.24 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.K71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.75 R 0.2 G 0.03 C Shift Assignments>> CA :: 58.335 CB :: 33.96 CG :: 25.35 CE :: 42.43 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 :: 7.9 HA :: 4.022 HB2 :: 1.723 HB3 :: 1.723 HG2 :: 1.329 HG3 :: 1.329 HE2 :: 2.911 HE3 :: 2.911 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 128.27 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 2.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.75 M 0.24 C Shift Assignments>> CA :: 52.341 CB :: 17.944 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> HA :: 4.324 HB1 :: 1.464 HB2 :: 1.464 HB3 :: 1.464 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 2.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 62.818 CB :: 32.065 CG :: 27.424 CD :: 50.396 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 :: 4.443 HB2 :: 2.291 HB3 :: 2.291 HG2 :: 1.979 HG3 :: 1.979 HD2 :: 3.678 HD3 :: 3.678 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) 2.R3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.59 K 0.31 G 0.09 C Shift Assignments>> CA :: 54.907 CB :: 30.796 CG :: 28.939 CD :: 43.159 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 :: 8.416 HA :: 4.294 HB2 :: 1.804 HB3 :: 1.804 HG2 :: 1.388 HG3 :: 1.388 HD2 :: 3.089 HD3 :: 3.089 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) 2.K4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.72 R 0.26 C Shift Assignments>> CA :: 56.23 CB :: 33.0 CD :: 28.939 CE :: 41.759 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 :: 8.416 HA :: 4.225 HB2 :: 1.716 HB3 :: 1.716 HD2 :: 1.631 HD3 :: 1.631 HE2 :: 2.973 HE3 :: 2.973 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) 2.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> Q 0.35 K 0.32 E 0.12 M 0.12 R 0.06 C Shift Assignments>> CA :: 55.464 CB :: 29.453 CG :: 33.617 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 :: 8.454 HA :: 4.276 HB2 :: 2.015 HB3 :: 2.015 HG2 :: 2.303 HG3 :: 2.303 HE21 :: 6.851 HE22 :: 6.851 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) 2.L6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.84 R 0.08 A 0.03 G 0.03 C Shift Assignments>> CA :: 54.907 CB :: 42.368 CG :: 26.97 CD1 :: 23.353 CD2 :: 24.794 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 :: 8.342 HA :: 4.288 HB2 :: 1.589 HB3 :: 1.589 HG :: 1.547 HD11 :: 0.822 HD12 :: 0.822 HD13 :: 0.822 HD21 :: 0.822 HD22 :: 0.822 HD23 :: 0.822 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) 2.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.81 M 0.18 C Shift Assignments>> CA :: 52.142 CB :: 19.05 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.36 HA :: 4.342 HB1 :: 1.353 HB2 :: 1.353 HB3 :: 1.353 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 2.T8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.99 C Shift Assignments>> CA :: 61.663 CB :: 69.684 CG2 :: 21.492 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.073 HA :: 4.24 HB :: 4.145 HG21 :: 1.157 HG22 :: 1.157 HG23 :: 1.157 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) 2.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> K 0.68 R 0.25 M 0.05 C Shift Assignments>> CA :: 56.197 CB :: 33.0 CG :: 24.673 CD :: 28.939 CE :: 41.759 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 :: 8.313 HA :: 4.243 HB2 :: 1.786 HB3 :: 1.786 HG2 :: 1.389 HG3 :: 1.389 HD2 :: 1.636 HD3 :: 1.636 HE2 :: 2.945 HE3 :: 2.945 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) 2.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.79 M 0.19 L 0.01 C Shift Assignments>> CA :: 52.341 CB :: 19.557 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.343 HA :: 4.36 HB1 :: 1.427 HB2 :: 1.427 HB3 :: 1.427 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 2.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.9 M 0.08 C Shift Assignments>> CA :: 50.104 CB :: 19.839 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.043 HA :: 4.459 HB1 :: 1.239 HB2 :: 1.239 HB3 :: 1.239 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 2.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.68 K 0.21 G 0.08 C Shift Assignments>> CA :: 56.23 CB :: 30.796 CG :: 27.054 CD :: 43.159 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 :: 8.516 HA :: 4.228 HB2 :: 1.773 HB3 :: 1.773 HG2 :: 1.631 HG3 :: 1.631 HD2 :: 3.163 HD3 :: 3.163 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) 2.MLY13 Overall Status: Residue type MLY not supported. 2.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 58.074 CB :: 63.73 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.258 HA :: 4.376 HB2 :: 3.774 HB3 :: 3.774 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.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.89 M 0.1 C Shift Assignments>> CA :: 50.275 CB :: 18.186 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.192 HA :: 4.577 HB1 :: 1.323 HB2 :: 1.323 HB3 :: 1.323 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) 2.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 64.715 CB :: 31.977 CG :: 27.218 CD :: 50.12 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 :: 4.175 HB2 :: 2.17 HB3 :: 2.17 HG2 :: 1.927 HG3 :: 1.927 HD2 :: 3.683 HD3 :: 3.683 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) ########################################################################### Overall Results: #Consistent: 86 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 86 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 86 #Suspicious: 0 C Shift Results: #Consistent: 301 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 612 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 68 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0