Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.Y1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> Y 0.28 F 0.24 C 0.18 I 0.08 D 0.05 N 0.04 E 0.03 L 0.03 M 0.01 C Shift Assignments>> C :: 171.73 CA :: 57.19244427 CB :: 38.59984619 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.3 Q 0.24 C 0.23 M 0.14 R 0.06 C Shift Assignments>> C :: 174.793 CA :: 55.09759897 CB :: 29.43209901 CG :: 32.57469876 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.504395348 HA :: 4.348348771 HB2 :: 1.853924258 HB3 :: 1.953579919 HG2 :: 2.32396403 HG3 :: 2.32449439 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.0409 Ave N Shift Values>> N :: 120.67(3.48) 1.S3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.412 CA :: 58.23840191 CB :: 63.86769179 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.574707928 HA :: 4.316471614 HB2 :: 3.819503612 HB3 :: 3.891869027 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.507 Ave N Shift Values>> N :: 116.28(3.52) 1.H4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 K 0.16 H 0.13 C 0.11 W 0.11 E 0.1 R 0.09 L 0.04 M 0.02 I 0.01 C Shift Assignments>> C :: 174.519 CA :: 55.62039677 CB :: 28.64570011 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.772698648 HA :: 4.65596124 HB2 :: 3.15030855 HB3 :: 3.249012659 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.476 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 Q 0.27 C 0.24 R 0.1 M 0.06 E 0.01 C Shift Assignments>> C :: 176.269 CA :: 56.14400137 CB :: 28.64809968 CG :: 33.1 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.484961112 HA :: 4.298911044 HB2 :: 1.967796255 HB3 :: 2.027979554 HG2 :: 2.405343348 HG3 :: 2.405653177 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.351 Ave N Shift Values>> N :: 120.67(3.48) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.N22 1.N22 C Shift Assignments>> C :: 174.793 CA :: 58.50190201 CB :: 63.60609176 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.512267506 HA :: 4.386314217 HB2 :: 3.857470539 HB3 :: 3.89861136 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.632 Ave N Shift Values>> N :: 116.28(3.52) 1.M7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.36 Q 0.13 K 0.03 HN Overlap>> 1.K79 1.K79 C Shift Assignments>> C :: 176.652 CA :: 55.88239942 CB :: 32.31399979 CG :: 31.78810106 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.484947963 HA :: 4.426033813 HB2 :: 1.972460595 HB3 :: 2.072455239 HG2 :: 2.487735019 HG3 :: 2.569662579 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 122.335 Ave N Shift Values>> N :: 120.09(3.57) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.28 C 0.24 Q 0.24 R 0.14 M 0.05 C Shift Assignments>> C :: 176.433 CA :: 56.24063775 CB :: 28.38709941 CG :: 32.8371 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.314706325 HA :: 4.261812156 HB2 :: 1.891918419 HB3 :: 1.989580455 HG2 :: 2.383377765 HG3 :: 2.383603176 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.7416 Ave N Shift Values>> N :: 120.67(3.48) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.574 CA :: 58.76400003 CB :: 63.2167 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.274619447 HA :: 4.303289866 HB2 :: 3.791708012 HB3 :: 3.791880766 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.539 Ave N Shift Values>> N :: 116.28(3.52) 1.Y10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.6 C 0.39 HN Overlap>> 1.V35 1.V35 C Shift Assignments>> C :: 175.832 CA :: 58.2390011 CB :: 38.33809934 CD1 :: 133.3700061 CD2 :: 133.3700061 CE1 :: 118.4990488 CE2 :: 118.4990488 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.074497707 HA :: 4.480730101 HB2 :: 2.972804279 HB3 :: 2.996170116 HD1 :: 7.061240729 HD2 :: 7.061240729 HE1 :: 6.794378476 HE2 :: 6.794378476 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 121.789 Ave N Shift Values>> N :: 120.52(4.2) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.3 C 0.23 Q 0.22 R 0.14 M 0.08 C Shift Assignments>> C :: 175.668 CA :: 55.62099841 CB :: 28.64800064 CG :: 32.57987584 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.057344737 HA :: 4.20291714 HB2 :: 1.885443213 HB3 :: 1.990452559 HG2 :: 2.323727475 HG3 :: 2.323877825 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.801 Ave N Shift Values>> N :: 120.67(3.48) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.28 R 0.02 A 0.02 G 0.01 C Shift Assignments>> C :: 176.707 CA :: 55.23170821 CB :: 42.26550054 CG :: 26.86719172 CD1 :: 23.41417208 CD2 :: 24.6094 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.082343984 HA :: 4.229967233 HB2 :: 1.502813907 HB3 :: 1.589540313 HG :: 1.559632799 HD11 :: 0.8237851297 HD12 :: 0.8237851297 HD13 :: 0.8237851297 HD21 :: 0.8786523654 HD22 :: 0.8786523654 HD23 :: 0.8786523654 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.335 Ave N Shift Values>> N :: 121.86(3.9) 1.N13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.67 D 0.13 C 0.08 F 0.03 Y 0.02 L 0.02 C Shift Assignments>> C :: 173.481 CA :: 51.06150656 CB :: 38.72799227 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.307383416 HA :: 4.864510848 HB2 :: 2.701179636 HB3 :: 2.810660239 HD21 :: 7.679668854 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.038 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.23 C Shift Assignments>> C :: 176.817 CA :: 63.47600085 CB :: 31.78940019 CG :: 26.55210069 CD :: 50.64439971 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.29307654 HB2 :: 1.583382143 HB3 :: 2.076925528 HG2 :: 1.57214484 HG3 :: 1.826520349 HD2 :: 3.617975689 HD3 :: 3.672779356 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.F15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.63 C 0.36 C Shift Assignments>> C :: 176.051 CA :: 57.97739897 CB :: 38.86120087 CD1 :: 131.6204817 CD2 :: 131.6204817 CE1 :: 130.9644101 CE2 :: 130.9644101 CZ :: 130.1989931 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.17687323 HA :: 4.535452454 HB2 :: 2.998029007 HB3 :: 3.13977442 HD1 :: 7.233289649 HD2 :: 7.233289649 HE1 :: 7.322721019 HE2 :: 7.322721019 HZ :: 7.305880534 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.1630196 Ave N Shift Values>> N :: 120.45(4.18) 1.I16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 175.504 CA :: 61.24517533 CB :: 38.59940073 CG1 :: 27.33820073 CG2 :: 17.12380043 CD1 :: 12.67270163 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.671437906 HA :: 4.019891369 HB :: 1.771029139 HG12 :: 1.125648129 HG13 :: 1.416373069 HG21 :: 0.8249259157 HG22 :: 0.8249259157 HG23 :: 0.8249259157 HD11 :: 0.8187495739 HD12 :: 0.8187495739 HD13 :: 0.8187495739 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.5889021 Ave N Shift Values>> N :: 121.46(4.28) 1.N17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 D 0.14 C 0.1 Y 0.07 F 0.07 L 0.03 M 0.01 E 0.01 HN Overlap>> 1.E37 1.E37 C Shift Assignments>> C :: 175.176 CA :: 53.26369754 CB :: 38.47040825 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.450282683 HA :: 4.622586112 HB2 :: 2.70166287 HB3 :: 2.823597898 HD21 :: 7.67965688 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 122.007 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.38 K 0.07 G 0.04 HN Overlap>> 1.R38 1.R38 1.E37 1.E37 C Shift Assignments>> C :: 176.324 CA :: 56.27710912 CB :: 30.47796208 CG :: 26.81401191 CD :: 43.05038189 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.274206637 HA :: 4.235326108 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.0076412 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.R19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.39 K 0.07 G 0.04 HN Overlap>> 1.E37 1.E37 C Shift Assignments>> C :: 176.16 CA :: 56.40619918 CB :: 30.48050051 CG :: 26.81489927 CD :: 43.04990079 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.382470559 HA :: 4.228517811 HB2 :: 1.776305378 HB3 :: 1.783311431 HG2 :: 1.564321022 HG3 :: 1.57109133 HD2 :: 3.139031903 HD3 :: 3.139413722 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.9 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.N20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 D 0.15 C 0.09 Y 0.06 F 0.06 L 0.03 C Shift Assignments>> C :: 175.066 CA :: 53.00170073 CB :: 38.59870003 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.478329074 HA :: 4.623151664 HB2 :: 2.701297772 HB3 :: 2.816853506 HD21 :: 7.680314334 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.8939986 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.84 M 0.13 C 0.01 HN Overlap>> 1.K44 1.K44 C Shift Assignments>> C :: 177.636 CA :: 52.87510791 CB :: 19.09180539 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.375590033 HA :: 4.218345294 HB1 :: 1.359622432 HB2 :: 1.359622432 HB3 :: 1.359622432 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.632 Ave N Shift Values>> N :: 123.23(3.54) 1.N22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.52 D 0.15 C 0.1 Y 0.07 F 0.07 L 0.04 M 0.01 HN Overlap>> 1.S6 1.S6 C Shift Assignments>> C :: 175.395 CA :: 53.26309794 CB :: 38.59910102 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.503354216 HA :: 4.672350533 HB2 :: 2.728594517 HB3 :: 2.768403573 HD21 :: 7.652302903 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.523 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 174.027 CA :: 61.90809952 CB :: 69.76159902 CG2 :: 21.31459876 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.006619495 HA :: 4.22074703 HB :: 4.125103667 HG21 :: 1.097978785 HG22 :: 1.097978785 HG23 :: 1.097978785 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.2024019 Ave N Shift Values>> N :: 115.42(4.75) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.66 C 0.33 C Shift Assignments>> C :: 175.012 CA :: 57.85020803 CB :: 39.51289173 CD1 :: 131.6204817 CD2 :: 131.6204817 CE1 :: 131.1831006 CE2 :: 131.1831006 CZ :: 129.6522668 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.276218995 HA :: 4.567210954 HB2 :: 3.029718644 HB3 :: 3.029958166 HD1 :: 7.189555935 HD2 :: 7.189555935 HE1 :: 7.290133131 HE2 :: 7.290133131 HZ :: 7.268402034 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.4803 Ave N Shift Values>> N :: 120.45(4.18) 1.I25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.36 C Shift Assignments>> C :: 175.34 CA :: 60.20600822 CB :: 38.73230824 CG1 :: 26.94490833 CG2 :: 17.2575083 CD1 :: 12.54580826 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.038738965 HA :: 4.097602751 HB :: 1.666485985 HG12 :: 1.06441213 HG13 :: 1.39276217 HG21 :: 0.7911706808 HG22 :: 0.7911706808 HG23 :: 0.7911706808 HD11 :: 0.7586409469 HD12 :: 0.7586409469 HD13 :: 0.7586409469 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 125.0181971 Ave N Shift Values>> N :: 121.46(4.28) 1.S26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.097 CA :: 56.40589998 CB :: 63.21549888 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.527571614 HA :: 4.567207081 HB2 :: 3.888553706 HB3 :: 4.065599001 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 122.772 Ave N Shift Values>> N :: 116.28(3.52) 1.P27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 178.02 CA :: 64.26139907 CB :: 31.78959969 CG :: 27.59979997 CD :: 50.64379997 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.289084676 HB2 :: 1.901727332 HB3 :: 2.323212521 HG2 :: 2.031108134 HG3 :: 2.096605966 HD2 :: 3.846171213 HD3 :: 3.873323778 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.Q28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 C 0.27 K 0.26 E 0.07 R 0.06 M 0.02 I 0.01 C Shift Assignments>> C :: 177.09 CA :: 57.32059178 CB :: 28.64770084 CG :: 33.88439998 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.457860058 HA :: 4.175658395 HB2 :: 1.990662755 HB3 :: 2.028004347 HG2 :: 2.372424621 HG3 :: 2.37853797 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.6575032 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 K 0.28 C 0.25 R 0.07 E 0.04 M 0.03 C Shift Assignments>> C :: 177.199 CA :: 56.79709175 CB :: 28.64809915 CG :: 33.6221998 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.189920642 HA :: 4.148241946 HB2 :: 1.993732197 HB3 :: 2.020892009 HG2 :: 2.312779784 HG3 :: 2.31305337 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.023 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.42 K 0.05 G 0.05 C Shift Assignments>> C :: 177.145 CA :: 57.45409991 CB :: 30.2191997 CG :: 27.20314844 CD :: 43.20314841 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.279803945 HA :: 4.070257182 HB2 :: 1.721263036 HB3 :: 1.721578807 HG2 :: 1.447585524 HG3 :: 1.52561398 HD2 :: 3.122907143 HD3 :: 3.123152234 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.679 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.W31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.46 C Shift Assignments>> C :: 176.598 CA :: 58.23990201 CB :: 29.17149972 CD1 :: 127.1176613 CE3 :: 120.0102184 CZ2 :: 114.6522668 CZ3 :: 121.9784334 CH2 :: 124.60272 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.184233953 HA :: 4.513071751 HB2 :: 3.281967843 HB3 :: 3.28206083 HD1 :: 7.217086374 HE1 :: 10.13986571 HE3 :: 7.544761423 HZ2 :: 7.424924659 HZ3 :: 7.079752805 HH2 :: 7.185289927 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.305 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.R32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.47 C 0.4 K 0.06 G 0.06 HN Overlap>> 1.R51 1.R51 C Shift Assignments>> C :: 176.379 CA :: 56.79669183 CB :: 30.61460834 CG :: 27.21282487 CD :: 43.31239888 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.923335218 HA :: 3.939656764 HB2 :: 1.654337047 HB3 :: 1.707591161 HG2 :: 1.455450533 HG3 :: 1.516131029 HD2 :: 3.075388471 HD3 :: 3.080168647 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.57 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.A33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.2 C 0.01 C Shift Assignments>> C :: 178.512 CA :: 53.13570809 CB :: 18.56910817 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.012585251 HA :: 4.075420004 HB1 :: 1.365472406 HB2 :: 1.365472406 HB3 :: 1.365472406 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.319 Ave N Shift Values>> N :: 123.23(3.54) 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.43 R 0.1 C Shift Assignments>> C :: 177.528 CA :: 57.19179948 CB :: 32.57579957 CG :: 24.80472349 CD :: 28.93753146 CE :: 41.81259669 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.094846608 HA :: 4.13696189 HB2 :: 1.762403366 HB3 :: 1.763174078 HG2 :: 1.344258569 HG3 :: 1.441536081 HD2 :: 1.632751871 HD3 :: 1.633426081 HE2 :: 2.926337558 HE3 :: 2.92677175 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.913 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.77 C 0.22 HN Overlap>> 1.Y10 1.Y10 C Shift Assignments>> C :: 176.926 CA :: 63.60980818 CB :: 32.31409653 CG1 :: 21.07033774 CG2 :: 20.93753223 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.102039826 HA :: 3.80105609 HB :: 1.935502097 HG11 :: 0.7496707469 HG12 :: 0.7496707469 HG13 :: 0.7496707469 HG21 :: 0.8314486042 HG22 :: 0.8314486042 HG23 :: 0.8314486042 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.898 Ave N Shift Values>> N :: 121.14(4.54) 1.Q36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 K 0.28 C 0.24 R 0.07 M 0.06 E 0.03 C Shift Assignments>> C :: 176.652 CA :: 56.40620603 CB :: 28.90789917 CG :: 33.36249957 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.362055621 HA :: 4.162338346 HB2 :: 1.982689018 HB3 :: 2.022254818 HG2 :: 2.318549266 HG3 :: 2.345710637 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.773 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 Q 0.26 C 0.24 R 0.1 M 0.07 E 0.01 HN Overlap>> 1.R18 1.R18 1.R19 1.N17 1.R19 1.N17 C Shift Assignments>> C :: 176.488 CA :: 56.4061995 CB :: 28.78080825 CG :: 32.97180817 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.348042156 HA :: 4.261858652 HB2 :: 1.974768971 HB3 :: 1.975180997 HG2 :: 2.392442341 HG3 :: 2.392811803 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.007 Ave N Shift Values>> N :: 120.67(3.48) 1.R38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.4 K 0.06 G 0.05 HN Overlap>> 1.R18 1.R18 C Shift Assignments>> C :: 176.981 CA :: 56.92888875 CB :: 30.22044546 CG :: 26.81401574 CD :: 43.24 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.280397792 HA :: 4.235037953 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.116 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.I39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.72 C 0.27 C Shift Assignments>> C :: 176.981 CA :: 62.03820825 CB :: 38.33689985 CG1 :: 27.59830062 CG2 :: 17.12409951 CD1 :: 12.80590826 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.167001009 HA :: 3.96043154 HB :: 1.81493104 HG12 :: 1.126130172 HG13 :: 1.508435421 HG21 :: 0.8505101949 HG22 :: 0.8505101949 HG23 :: 0.8505101949 HD11 :: 0.8082185422 HD12 :: 0.8082185422 HD13 :: 0.8082185422 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.2257647 Ave N Shift Values>> N :: 121.46(4.28) 1.R40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.4 K 0.05 G 0.05 C Shift Assignments>> C :: 176.816 CA :: 56.67380077 CB :: 30.48159965 CG :: 27.07034017 CD :: 43.18300834 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.374241261 HA :: 4.213176324 HB2 :: 1.782643438 HB3 :: 1.803336469 HG2 :: 1.570959204 HG3 :: 1.636042657 HD2 :: 3.132138536 HD3 :: 3.139857453 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 124.851 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 Q 0.28 C 0.24 R 0.08 M 0.06 E 0.02 C Shift Assignments>> C :: 176.324 CA :: 56.27760813 CB :: 28.78090827 CG :: 33.287 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.362146473 HA :: 4.247312251 HB2 :: 1.983023621 HB3 :: 2.063209639 HG2 :: 2.419759652 HG3 :: 2.45999943 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.57 Ave N Shift Values>> N :: 120.67(3.48) 1.R42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.39 G 0.06 K 0.05 HN Overlap>> 1.K79 1.K79 C Shift Assignments>> C :: 176.379 CA :: 56.27750824 CB :: 30.61390837 CG :: 26.9454051 CD :: 43.27348999 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.354826592 HA :: 4.255081268 HB2 :: 1.776234981 HB3 :: 1.803251589 HG2 :: 1.579717235 HG3 :: 1.580009629 HD2 :: 3.144757266 HD3 :: 3.145077455 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 122.226 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.S43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.027 CA :: 58.23969936 CB :: 63.73939958 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.307200037 HA :: 4.403607189 HB2 :: 3.823615868 HB3 :: 3.823892357 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.3605 Ave N Shift Values>> N :: 116.28(3.52) 1.K44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.57 C 0.31 R 0.09 HN Overlap>> 1.A21 1.A21 C Shift Assignments>> C :: 174.301 CA :: 54.43959179 CB :: 32.44860837 CG :: 24.8829374 CD :: 29.23952045 CE :: 41.94540517 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.394461935 HA :: 4.538646832 HB2 :: 1.666009292 HB3 :: 1.743678693 HG2 :: 1.403644402 HG3 :: 1.474705249 HD2 :: 1.624788764 HD3 :: 1.625112278 HE2 :: 2.952783887 HE3 :: 2.952978313 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.633 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.71 C 0.28 C Shift Assignments>> C :: 176.981 CA :: 62.82 CB :: 31.98 CG :: 27.3377 CD :: 50.38270517 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.399506051 HB2 :: 1.738083353 HB3 :: 2.251603276 HG2 :: 1.96146289 HG3 :: 1.968160847 HD2 :: 3.578886965 HD3 :: 3.824305926 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.V46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.74 C 0.25 C Shift Assignments>> C :: 176.379 CA :: 63.21528326 CB :: 32.4457296 CG1 :: 20.7909 CG2 :: 20.92370847 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.421034815 HA :: 3.85963051 HB :: 1.939839683 HG11 :: 0.8132580384 HG12 :: 0.8132580384 HG13 :: 0.8132580384 HG21 :: 0.9002678459 HG22 :: 0.9002678459 HG23 :: 0.9002678459 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.6798134 Ave N Shift Values>> N :: 121.14(4.54) 1.H47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 K 0.15 H 0.12 C 0.11 R 0.11 W 0.1 E 0.09 L 0.07 M 0.02 I 0.01 C Shift Assignments>> C :: 174.904 CA :: 55.62062076 CB :: 28.3862 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.714636103 HA :: 4.55249514 HB2 :: 3.139376575 HB3 :: 3.166245107 HD2 :: 7.262156485 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.6944993 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.29 Q 0.26 C 0.24 R 0.11 M 0.06 E 0.01 C Shift Assignments>> C :: 176.488 CA :: 56.27389179 CB :: 28.6486003 CG :: 32.96990833 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.208450378 HA :: 4.207075083 HB2 :: 1.899228217 HB3 :: 1.981777812 HG2 :: 2.323871607 HG3 :: 2.324477641 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.3350983 Ave N Shift Values>> N :: 120.67(3.48) 1.L49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.36 R 0.02 A 0.01 C Shift Assignments>> C :: 178.294 CA :: 56.40670931 CB :: 41.62 CG :: 26.90931859 CD1 :: 23.32021178 CD2 :: 25.04651012 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.275597453 HA :: 3.98989222 HB2 :: 1.397936765 HB3 :: 1.584373739 HG :: 1.502715599 HD11 :: 0.7592206202 HD12 :: 0.7592206202 HD13 :: 0.7592206202 HD21 :: 0.8115042944 HD22 :: 0.8115042944 HD23 :: 0.8115042944 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.1006662 Ave N Shift Values>> N :: 121.86(3.9) 1.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.24 C 0.22 E 0.19 M 0.1 Y 0.09 F 0.06 K 0.02 D 0.02 I 0.01 C Shift Assignments>> C :: 176.324 CA :: 54.57339624 CB :: 36.7661 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.275496972 HA :: 4.144580886 HB2 :: 2.097055121 HB3 :: 2.379294896 HD21 :: 7.023584525 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.4913305 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.32 K 0.2 HN Overlap>> 1.R32 1.R32 C Shift Assignments>> C :: 177.473 CA :: 59.02540367 CB :: 29.56219947 CG :: 26.4301 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.841755171 HA :: 3.797131802 HB2 :: 1.439943572 HB3 :: 1.549128461 HG2 :: 0.9002453809 HG3 :: 0.9007955864 HD2 :: 2.588343011 HD3 :: 2.663073574 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.5695 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.E52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 Q 0.23 K 0.22 R 0.08 E 0.04 I 0.02 M 0.01 C Shift Assignments>> C :: 177.801 CA :: 59.02539765 CB :: 28.12429927 CG :: 33.761 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.890323034 HA :: 3.936193938 HB2 :: 2.022155975 HB3 :: 2.028765491 HG2 :: 2.406428769 HG3 :: 2.486344539 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.397796 Ave N Shift Values>> N :: 120.67(3.48) 1.A53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 A 0.37 I 0.02 C 0.01 C Shift Assignments>> C :: 180.481 CA :: 54.83530336 CB :: 17.64949993 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.033370228 HA :: 4.070514191 HB1 :: 1.227616867 HB2 :: 1.227616867 HB3 :: 1.227616867 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.5828 Ave N Shift Values>> N :: 123.23(3.54) 1.C54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.19 K 0.18 L 0.13 C 0.09 D 0.07 I 0.05 R 0.02 C Shift Assignments>> C :: 175.668 CA :: 57.97790209 CB :: 41.21679943 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.076443903 HA :: 4.775925811 HB2 :: 3.276056346 HB3 :: 3.282008691 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 115.225 Ave N Shift Values>> N :: 120.17(4.64) 1.D55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.22 C 0.18 F 0.18 N 0.16 D 0.08 E 0.06 I 0.03 L 0.03 M 0.02 C Shift Assignments>> C :: 176.434 CA :: 55.88330229 CB :: 38.21 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.67670249 HA :: 4.517046579 HB2 :: 2.803285097 HB3 :: 2.810533828 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.7538537 Ave N Shift Values>> N :: 120.65(3.86) 1.D56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 D 0.15 C 0.1 Y 0.08 F 0.08 L 0.04 M 0.01 E 0.01 C Shift Assignments>> C :: 173.972 CA :: 53.52610141 CB :: 38.5989 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.753478546 HA :: 4.70375533 HB2 :: 2.921418446 HB3 :: 3.045751509 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.21 Ave N Shift Values>> N :: 120.65(3.86) 1.Y57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.68 C 0.31 C Shift Assignments>> C :: 174.902 CA :: 54.04978814 CB :: 38.8613 CD1 :: 131.8391723 CD2 :: 131.8391723 CE1 :: 118.3897035 CE2 :: 118.3897035 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.000688349 HA :: 5.194453381 HB2 :: 3.141627586 HB3 :: 3.304755251 HD1 :: 7.039967838 HD2 :: 7.039967838 HE1 :: 6.75246426 HE2 :: 6.75246426 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 123.15 Ave N Shift Values>> N :: 120.52(4.2) 1.R58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 R 0.36 K 0.08 G 0.04 C Shift Assignments>> C :: 177.145 CA :: 60.46280826 CB :: 29.48280834 CG :: 26.81541694 CD :: 42.91679153 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.070679648 HA :: 4.016770074 HB2 :: 1.755556815 HB3 :: 1.857929461 HG2 :: 1.585387363 HG3 :: 1.620135916 HD2 :: 3.199252565 HD3 :: 3.199338942 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 129.772 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.48 C Shift Assignments>> C :: 179.114 CA :: 57.97689869 CB :: 41.08790829 CG :: 26.94289153 CD1 :: 22.99068141 CD2 :: 24.85483946 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.102238292 HA :: 3.746893935 HB2 :: 0.7633738269 HB3 :: 0.9850381338 HG :: 1.42020469 HD11 :: 0.7912571206 HD12 :: 0.7912571206 HD13 :: 0.7912571206 HD21 :: 0.8800875409 HD22 :: 0.8800875409 HD23 :: 0.8800875409 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 113.6946283 Ave N Shift Values>> N :: 121.86(3.9) 1.C60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.35 F 0.24 Y 0.22 C 0.15 C Shift Assignments>> C :: 175.558 CA :: 60.99120693 CB :: 40.04020777 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.854975208 HA :: 3.84689326 HB2 :: 2.459545585 HB3 :: 2.45971982 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.413 Ave N Shift Values>> N :: 120.17(4.64) 1.E61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.16 R 0.14 Q 0.13 P 0.07 I 0.02 M 0.01 C Shift Assignments>> C :: 178.239 CA :: 60.2020786 CB :: 27.72527565 CG :: 32.95231664 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 8.172122119 HA :: 3.634019467 HB2 :: 2.291412566 HB3 :: 2.352217553 HG2 :: 2.445781608 HG3 :: 2.721175708 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 123.538 Ave N Shift Values>> N :: 120.67(3.48) 1.R62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.44 G 0.05 K 0.04 C Shift Assignments>> C :: 179.168 CA :: 58.74119838 CB :: 29.95739383 CG :: 27.07580018 CD :: 43.20260723 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.280789378 HA :: 3.927413357 HB2 :: 1.826299555 HB3 :: 1.837187453 HG2 :: 1.715343322 HG3 :: 1.80342615 HD2 :: 3.132366333 HD3 :: 3.132559669 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 115.992 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.Y63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.73 C 0.26 C Shift Assignments>> C :: 178.567 CA :: 61.90610061 CB :: 39.51960875 CD1 :: 132.932625 CD2 :: 132.932625 CE1 :: 118.3897035 CE2 :: 118.3897035 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.5583696 HA :: 4.293043517 HB2 :: 3.309174915 HB3 :: 3.577152926 HD1 :: 7.071144389 HD2 :: 7.071144389 HE1 :: 6.408037056 HE2 :: 6.408037056 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 122.335 Ave N Shift Values>> N :: 120.52(4.2) 1.A64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 A 0.48 C 0.01 I 0.01 C Shift Assignments>> C :: 180.371 CA :: 53.64589764 CB :: 17.01539869 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.00085534 HA :: 3.694634761 HB1 :: 0.5404126675 HB2 :: 0.5404126675 HB3 :: 0.5404126675 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.71 Ave N Shift Values>> N :: 123.23(3.54) 1.M65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 M 0.39 Q 0.14 K 0.02 E 0.01 C Shift Assignments>> C :: 176.488 CA :: 57.58690797 CB :: 32.72685258 CG :: 31.92966013 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.565261542 HA :: 4.102656835 HB2 :: 2.064476785 HB3 :: 2.103464316 HG2 :: 2.652323759 HG3 :: 2.789258087 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 116.21 Ave N Shift Values>> N :: 120.09(3.57) 1.V66 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.8 C 0.19 C Shift Assignments>> C :: 177.199 CA :: 64.12929193 CB :: 33.65651012 CG1 :: 20.34383058 CG2 :: 21.40629835 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 6.931092546 HA :: 3.713376041 HB :: 1.37307242 HG11 :: -0.1072666342(S) HG12 :: -0.1072666342(S) HG13 :: -0.1072666342(S) HG21 :: 0.7408518954 HG22 :: 0.7408518954 HG23 :: 0.7408518954 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.085 Ave N Shift Values>> N :: 121.14(4.54) 1.Y67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.69 C 0.3 C Shift Assignments>> C :: 176.488 CA :: 58.7635983 CB :: 40.17019981 CD1 :: 133.2606608 CD2 :: 133.2606608 CE1 :: 117.8429771 CE2 :: 117.8429771 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.150843996 HA :: 4.426001781 HB2 :: 2.14738142 HB3 :: 3.089507987 HD1 :: 6.364987676 HD2 :: 6.364987676 HE1 :: 6.509626697 HE2 :: 6.509626697 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 115.4449609 Ave N Shift Values>> N :: 120.52(4.2) 1.G68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.43 L 0.26 R 0.16 C 0.04 F 0.03 D 0.03 Y 0.01 C Shift Assignments>> C :: 173.863 CA :: 44.36040095 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.923563896 HA2 :: 3.915180054 HA3 :: 4.585434962 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.195 Ave N Shift Values>> N :: 109.67(3.87) 1.Y69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.69 C 0.3 C Shift Assignments>> C :: 177.801 CA :: 63.73930099 CB :: 38.33750138 CD1 :: 132.4952439 CD2 :: 132.4952439 CE1 :: 118.171013 CE2 :: 118.171013 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.841925035 HA :: 3.988636788 HB2 :: 2.844397634 HB3 :: 2.905986568 HD1 :: 7.113318176 HD2 :: 7.113318176 HE1 :: 6.693649489 HE2 :: 6.693649489 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 118.7259842 Ave N Shift Values>> N :: 120.52(4.2) 1.N70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.25 C 0.22 F 0.19 E 0.12 I 0.08 N 0.03 M 0.02 D 0.02 L 0.01 C Shift Assignments>> C :: 177.746 CA :: 57.33340079 CB :: 37.81369927 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 8.883796489 HA :: 4.479939193 HB2 :: 2.804948406 HB3 :: 2.805154471 HD21 :: 7.1329 HD22 :: 7.843661325 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.88 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.54 M 0.4 C 0.02 I 0.01 C Shift Assignments>> C :: 181.137 CA :: 54.57240249 CB :: 18.43479913 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.834283944 HA :: 4.201644515 HB1 :: 1.54332089 HB2 :: 1.54332089 HB3 :: 1.54332089 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.8310032 Ave N Shift Values>> N :: 123.23(3.54) 1.A72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.44 M 0.29 C 0.1 V 0.05 L 0.05 I 0.03 T 0.01 C Shift Assignments>> C :: 178.676 CA :: 55.88290266 CB :: 19.7452 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.103816044 HA :: 4.261733813 HB1 :: 1.954534812 HB2 :: 1.954534812 HB3 :: 1.954534812 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.6 Ave N Shift Values>> N :: 123.23(3.54) 1.Y73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.67 C 0.32 C Shift Assignments>> C :: 178.457 CA :: 62.01219864 CB :: 38.07499846 CD1 :: 133.0419703 CD2 :: 133.0419703 CE1 :: 118.2803582 CE2 :: 118.2803582 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.259590888 HA :: 4.344689202 HB2 :: 3.172429613 HB3 :: 3.214110547 HD1 :: 6.970433106 HD2 :: 6.970433106 HE1 :: 6.42623871 HE2 :: 6.42623871 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 119.7699816 Ave N Shift Values>> N :: 120.52(4.2) 1.N74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.2 N 0.19 C 0.18 F 0.16 D 0.07 E 0.07 I 0.03 L 0.03 M 0.02 C Shift Assignments>> C :: 176.105 CA :: 55.6210984 CB :: 38.07550029 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.994987877 HA :: 4.371252211 HB2 :: 2.769130173 HB3 :: 2.844852339 HD21 :: 6.968890671 HD22 :: 7.652303439 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.101 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R75 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.38 R 0.34 K 0.23 G 0.01 L 0.01 C Shift Assignments>> C :: 177.473 CA :: 57.97810176 CB :: 29.95789936 CG :: 26.16110832 CD :: 42.60944677 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.591543624 HA :: 3.824575465 HB2 :: 1.255983497 HB3 :: 1.282909318 HG2 :: -0.1895754569(S) HG3 :: 0.5992930901 HD2 :: 1.774812536(S) HD3 :: 2.257206543 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.288 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.Y76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.72 C 0.27 C Shift Assignments>> C :: 175.613 CA :: 60.85599952 CB :: 39.78060816 CD1 :: 132.8232797 CD2 :: 132.8232797 CE1 :: 118.0616677 CE2 :: 118.0616677 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.896613217 HA :: 4.211718114 HB2 :: 2.350382166 HB3 :: 2.592367071 HD1 :: 7.193032529 HD2 :: 7.193032529 HE1 :: 6.427004705 HE2 :: 6.427004705 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 113.0389304 Ave N Shift Values>> N :: 120.52(4.2) 1.F77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.65 C 0.34 C Shift Assignments>> C :: 175.449 CA :: 57.84269294 CB :: 39.25810821 CD1 :: 132.1672081 CD2 :: 132.1672081 CE1 :: 130.4176837 CE2 :: 130.4176837 CZ :: 129.1055404 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 8.357550774 HA :: 4.645542762 HB2 :: 2.185938704 HB3 :: 2.920539988 HD1 :: 7.162512475 HD2 :: 7.162512475 HE1 :: 7.330348156 HE2 :: 7.330348156 HZ :: 7.132963756 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 117.632 Ave N Shift Values>> N :: 120.45(4.18) 1.R78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.39 K 0.05 G 0.04 C Shift Assignments>> C :: 176.215 CA :: 56.40820046 CB :: 30.48200051 CG :: 27.012 CD :: 43.14068158 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.562381505 HA :: 4.298330567 HB2 :: 1.837984513 HB3 :: 1.845069552 HG2 :: 1.584478052 HG3 :: 1.639186452 HD2 :: 3.198611094 HD3 :: 3.199323449 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.476 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.K79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.38 R 0.12 HN Overlap>> 1.R42 1.M7 1.R42 1.M7 C Shift Assignments>> C :: 176.597 CA :: 56.14568125 CB :: 32.83749997 CG :: 24.71930068 CD :: 28.91150541 CE :: 42.0026998 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.378472394 HA :: 4.238389416 HB2 :: 1.735561488 HB3 :: 1.74682769 HG2 :: 1.370296165 HG3 :: 1.37923455 HD2 :: 1.625143606 HD3 :: 1.633297239 HE2 :: 2.940525016 HE3 :: 2.947158551 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.335 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.37 K 0.08 G 0.04 C Shift Assignments>> C :: 176.27 CA :: 55.88360121 CB :: 30.74229956 CG :: 26.81100014 CD :: 43.05130048 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.409935094 HA :: 4.255826814 HB2 :: 1.708314039 HB3 :: 1.721660934 HG2 :: 1.570989807 HG3 :: 1.591893646 HD2 :: 3.121232898 HD3 :: 3.121860091 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.047 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.R81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.39 K 0.07 G 0.04 C Shift Assignments>> C :: 176.817 CA :: 56.4062 CB :: 30.74199995 CG :: 26.94680835 CD :: 43.04899978 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 8.575660059 HA :: 4.270629685 HB2 :: 1.75595049 HB3 :: 1.817597852 HG2 :: 1.579116019 HG3 :: 1.625944275 HD2 :: 3.150220927 HD3 :: 3.150788336 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 123.648 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 1.G82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.11 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 174.136 CA :: 45.1453006 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.611188727 HA2 :: 3.981187972 HA3 :: 3.981315512 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.07 Ave N Shift Values>> N :: 109.67(3.87) 1.T83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 174.082 CA :: 61.6435972 CB :: 70.02390212 CG2 :: 21.31500111 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.088586343 HA :: 4.321379718 HB :: 4.212710927 HG21 :: 1.168611407 HG22 :: 1.168611407 HG23 :: 1.168611407 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.7185023 Ave N Shift Values>> N :: 115.42(4.75) 1.K84 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent C Shift Assignments>> C :: 180.317 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.238709328 HA :: 4.180297766 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 127.1508851 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 82 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 83 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 84 #Suspicious: 0 C Shift Results: #Consistent: 378 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 548 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 80 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.V66 HG11 = -0.1072666342(S), Expected = 0.83, Std = 0.2600, ChiSquare = 3.1231e-04 1.V66 HG12 = -0.1072666342(S), Expected = 0.83, Std = 0.2600, ChiSquare = 3.1231e-04 1.V66 HG13 = -0.1072666342(S), Expected = 0.83, Std = 0.2600, ChiSquare = 3.1231e-04 1.R75 HG2 = -0.1895754569(S), Expected = 1.57, Std = 0.2700, ChiSquare = 7.1753e-11 1.R75 HD2 = 1.774812536(S), Expected = 3.12, Std = 0.2400, ChiSquare = 2.0832e-08