Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.57 CA :: 63.243 CB :: 32.29 CG :: 27.031 CD :: 49.763 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 :: 4.485 HB2 :: 1.935 HB3 :: 2.28 HG2 :: 1.976 HG3 :: 1.976 HD2 :: 3.543 HD3 :: 3.516 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.S3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.384 CA :: 58.23 CB :: 63.838 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.542 HA :: 4.422 HB2 :: 3.818 HB3 :: 3.839 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 :: 116.659 Ave N Shift Values>> N :: 116.28(3.52) 1.M4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.34 A 0.15 C Shift Assignments>> C :: 176.182 CA :: 55.346 CB :: 33.248 CG :: 31.913 CE :: 17.013 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 :: 8.356 HA :: 4.441 HB2 :: 2.011 HB3 :: 1.925 HG2 :: 2.54 HG3 :: 2.475 HE1 :: 1.998 HE2 :: 1.998 HE3 :: 1.998 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 :: 122.115 Ave N Shift Values>> N :: 120.09(3.57) 1.G5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 172.468 CA :: 45.585 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.157 HA2 :: 3.132 HA3 :: 2.818 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.724 Ave N Shift Values>> N :: 109.67(3.87) 1.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 V 0.21 C Shift Assignments>> C :: 173.396 CA :: 59.731 CB :: 34.6 CG1 :: 19.137 CG2 :: 22.411 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 :: 7.471 HA :: 4.889 HB :: 1.845 HG11 :: 0.804 HG12 :: 0.804 HG13 :: 0.804 HG21 :: 0.741 HG22 :: 0.741 HG23 :: 0.741 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 :: 117.765 Ave N Shift Values>> N :: 121.14(4.54) 1.Q7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.45 C 0.27 Q 0.21 E 0.06 C Shift Assignments>> C :: 174.658 CA :: 54.379 CB :: 31.669 CG :: 34.032 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 :: 8.514 HA :: 4.686 HB2 :: 2.111 HB3 :: 1.935 HG2 :: 2.279 HG3 :: 2.32 HE21 :: 7.428 HE22 :: 6.793 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 :: 126.962 NE2 :: 111.658 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.64 C 0.35 C Shift Assignments>> C :: 175.411 CA :: 61.993 CB :: 33.355 CG1 :: 21.127 CG2 :: 20.638 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 :: 8.823 HA :: 4.52 HB :: 2.01 HG11 :: 0.781 HG12 :: 0.781 HG13 :: 0.781 HG21 :: 0.647 HG22 :: 0.647 HG23 :: 0.647 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 :: 125.396 Ave N Shift Values>> N :: 121.14(4.54) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.29 E 0.18 HN Overlap>> 1.L108 1.L108 C Shift Assignments>> C :: 175.83 CA :: 54.451 CB :: 32.818 CG :: 36.636 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 :: 9.024 HA :: 4.782 HB2 :: 1.953 HB3 :: 2.098 HG2 :: 2.168 HG3 :: 2.102 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 :: 128.706 Ave N Shift Values>> N :: 120.67(3.48) 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 HN Overlap>> 1.F50 1.F50 C Shift Assignments>> C :: 173.675 CA :: 66.715 CB :: 68.934 CG2 :: 22.44 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 :: 9.173 HA :: 3.898 HB :: 4.079 HG21 :: 1.116 HG22 :: 1.116 HG23 :: 1.116 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 :: 124.408 Ave N Shift Values>> N :: 115.42(4.75) 1.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.79 C 0.2 C Shift Assignments>> C :: 175.768 CA :: 63.285 CB :: 39.659 CG1 :: 27.912 CG2 :: 16.616 CD1 :: 13.451 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 :: 9.329 HA :: 4.071 HB :: 1.29 HG12 :: 1.05 HG13 :: 1.558 HG21 :: 0.856 HG22 :: 0.856 HG23 :: 0.856 HD11 :: 0.716 HD12 :: 0.716 HD13 :: 0.716 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 :: 129.476 Ave N Shift Values>> N :: 121.46(4.28) 1.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.895 CA :: 55.577 CB :: 64.384 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3 HA :: 4.987 HB2 :: 3.79 HB3 :: 3.868 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 :: 114.774 Ave N Shift Values>> N :: 116.28(3.52) 1.P13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 177.628 CA :: 63.646 CB :: 32.91 CG :: 27.119 CD :: 51.127 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 :: 4.331 HB2 :: 2.112 HB3 :: 2.293 HG2 :: 2.054 HG3 :: 2.019 HD2 :: 3.802 HD3 :: 3.725 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.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.33 L 0.28 R 0.22 C 0.04 F 0.04 D 0.03 Y 0.02 C Shift Assignments>> C :: 174.203 CA :: 44.176 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.464 HA2 :: 3.516 HA3 :: 4.147 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.91 Ave N Shift Values>> N :: 109.67(3.87) 1.D15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.27 D 0.23 F 0.13 Y 0.13 C 0.1 L 0.09 I 0.01 C Shift Assignments>> C :: 178.317 CA :: 54.629 CB :: 39.382 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 :: 8.049 HA :: 4.289 HB2 :: 2.979 HB3 :: 2.726 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 :: 118.911 Ave N Shift Values>> N :: 120.65(3.86) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 173.279 CA :: 46.049 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.719 HA2 :: 3.465 HA3 :: 4.003 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.262 Ave N Shift Values>> N :: 109.67(3.87) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 R 0.26 G 0.1 C Shift Assignments>> C :: 175.038 CA :: 56.794 CB :: 34.416 CG :: 26.763 CD :: 43.359 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 :: 8.539 HA :: 4.709 HB2 :: 1.729 HB3 :: 1.538 HG2 :: 1.421 HG3 :: 1.535 HD2 :: 3.152 HD3 :: 3.152 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 :: 117.671 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.T18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.5 C 0.33 S 0.15 C Shift Assignments>> C :: 172.353 CA :: 62.06 CB :: 66.395 CG2 :: 22.378 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 :: 10.197 HA :: 4.205 HB :: 4.211 HG21 :: 1.094 HG22 :: 1.094 HG23 :: 1.094 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 :: 125.323 Ave N Shift Values>> N :: 115.42(4.75) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.73 C 0.26 C Shift Assignments>> C :: 174.388 CA :: 54.495 CB :: 39.883 CD1 :: 132.754 CD2 :: 132.754 CE1 :: 130.847 CE2 :: 130.847 CZ :: 128.764 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 :: 8.086 HA :: 5.232 HB2 :: 3.08 HB3 :: 2.606 HD1 :: 7.041 HD2 :: 7.041 HE1 :: 7.078 HE2 :: 7.078 HZ :: 7.064 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 :: 124.865 Ave N Shift Values>> N :: 120.45(4.18) 1.P20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.53 P 0.46 C Shift Assignments>> C :: 175.449 CA :: 63.082 CB :: 33.459 CG :: 28.435 CD :: 51.579 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 :: 4.348 HB2 :: 1.646 HB3 :: 2.012 HG2 :: 2.114 HG3 :: 1.789 HD2 :: 4.02 HD3 :: 4.29 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.MLY21 Overall Status: Residue type MLY not supported. 1.R22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.43 G 0.07 C Shift Assignments>> C :: 177.336 CA :: 58.855 CB :: 29.74 CG :: 28.057 CD :: 43.372 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 :: 8.489 HA :: 3.616 HB2 :: 1.776 HB3 :: 1.729 HG2 :: 1.704 HG3 :: 1.505 HD2 :: 3.215 HD3 :: 3.215 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 :: 120.621 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.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 L 0.15 R 0.04 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 174.204 CA :: 44.943 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.682 HA2 :: 4.385 HA3 :: 3.636 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.901 Ave N Shift Values>> N :: 109.67(3.87) 1.Q24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.33 M 0.19 Q 0.09 I 0.01 C Shift Assignments>> C :: 174.974 CA :: 56.335 CB :: 30.891 CG :: 35.834 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 :: 8.103 HA :: 4.497 HB2 :: 1.883 HB3 :: 2.274 HG2 :: 2.287 HG3 :: 2.287 HE21 :: 7.583 HE22 :: 6.457 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 :: 118.698 NE2 :: 110.602 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 173.797 CA :: 63.067 CB :: 68.825 CG2 :: 21.393 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 :: 8.729 HA :: 4.457 HB :: 3.881 HG21 :: 0.805 HG22 :: 0.805 HG23 :: 0.805 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 :: 119.715 Ave N Shift Values>> N :: 115.42(4.75) 1.C26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.16 C 0.16 Q 0.15 E 0.15 H 0.13 R 0.1 I 0.06 M 0.02 L 0.02 C Shift Assignments>> C :: 172.458 CA :: 58.011 CB :: 28.794 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.826 HA :: 4.269 HB2 :: 1.808 HB3 :: 1.694 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 :: 126.008 Ave N Shift Values>> N :: 120.17(4.64) 1.V27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.56 C 0.43 C Shift Assignments>> C :: 175.899 CA :: 61.411 CB :: 31.277 CG1 :: 21.41 CG2 :: 19.862 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 :: 8.063 HA :: 4.595 HB :: 1.999 HG11 :: 0.726 HG12 :: 0.726 HG13 :: 0.726 HG21 :: 0.59 HG22 :: 0.59 HG23 :: 0.59 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 :: 123.456 Ave N Shift Values>> N :: 121.14(4.54) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 V 0.17 A 0.03 C Shift Assignments>> C :: 175.589 CA :: 57.962 CB :: 35.885 CG1 :: 21.845 CG2 :: 20.114 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 :: 9.62 HA :: 5.852 HB :: 2.377 HG11 :: 0.902 HG12 :: 0.902 HG13 :: 0.902 HG21 :: 1.273 HG22 :: 1.273 HG23 :: 1.273 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 :: 118.126 Ave N Shift Values>> N :: 121.14(4.54) 1.H29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 Y 0.15 H 0.13 W 0.02 C Shift Assignments>> C :: 176.663 CA :: 54.463 CB :: 35.454 CD2 :: 117.469 CE1 :: 136.97 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 :: 8.579 HA :: 5.865 HB2 :: 2.853 HB3 :: 2.714 HD2 :: 6.971 HE1 :: 7.09 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 :: 118.824 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Y30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.54 Y 0.32 C 0.12 HN Overlap>> 1.G55 1.G55 C Shift Assignments>> C :: 173.864 CA :: 55.934 CB :: 44.38 CD1 :: 132.845 CD2 :: 132.845 CE1 :: 117.888 CE2 :: 117.888 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 :: 9.937 HA :: 6.441 HB2 :: 2.878 HB3 :: 2.957 HD1 :: 6.955 HD2 :: 6.955 HE1 :: 6.553 HE2 :: 6.553 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 :: 118.524 Ave N Shift Values>> N :: 120.52(4.2) 1.T31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 172.648 CA :: 63.163 CB :: 72.324 CG2 :: 22.225 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 :: 8.716 HA :: 4.482 HB :: 3.968 HG21 :: 1.2 HG22 :: 1.2 HG23 :: 1.2 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 :: 117.098 Ave N Shift Values>> N :: 115.42(4.75) 1.G32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 171.083 CA :: 45.419 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.316 HA2 :: 3.987 HA3 :: 2.154(S) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.59 Ave N Shift Values>> N :: 109.67(3.87) 1.M33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 A 0.37 M 0.2 C Shift Assignments>> C :: 175.508 CA :: 54.221 CB :: 37.913 CG :: 31.86 CE :: 16.836 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 :: 9.192 HA :: 5.251 HB2 :: 1.941 HB3 :: 1.857 HG2 :: 2.019 HG3 :: 2.327 HE1 :: 1.891 HE2 :: 1.891 HE3 :: 1.891 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 :: 125.723 Ave N Shift Values>> N :: 120.09(3.57) 1.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.26 R 0.06 A 0.05 C Shift Assignments>> C :: 179.278 CA :: 54.169 CB :: 41.634 CG :: 27.914 CD1 :: 25.782 CD2 :: 23.131 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 :: 8.433 HA :: 4.772 HB2 :: 2.205 HB3 :: 1.898 HG :: 1.906 HD11 :: 1.045 HD12 :: 1.045 HD13 :: 1.045 HD21 :: 0.841 HD22 :: 0.841 HD23 :: 0.841 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 :: 119.15 Ave N Shift Values>> N :: 121.86(3.9) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 E 0.33 I 0.2 M 0.01 Q 0.01 C Shift Assignments>> C :: 176.568 CA :: 59.788 CB :: 29.883 CG :: 36.796 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 :: 9.11 HA :: 3.816 HB2 :: 2.05 HB3 :: 2.131 HG2 :: 2.252 HG3 :: 2.252 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 :: 120.636 Ave N Shift Values>> N :: 120.67(3.48) 1.D36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.31 L 0.12 F 0.09 Y 0.07 C 0.07 HN Overlap>> 1.N47 1.N47 C Shift Assignments>> C :: 177.209 CA :: 53.556 CB :: 40.03 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 :: 7.826 HA :: 4.42 HB2 :: 2.985 HB3 :: 2.567 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 :: 115.429 Ave N Shift Values>> N :: 120.65(3.86) 1.G37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 L 0.16 R 0.04 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 174.277 CA :: 44.891 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.222 HA2 :: 4.275 HA3 :: 3.638 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.489 Ave N Shift Values>> N :: 109.67(3.87) 1.MLY38 Overall Status: Residue type MLY not supported. 1.MLY39 Overall Status: Residue type MLY not supported. 1.F40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.73 C 0.26 HN Overlap>> 1.MLY21 1.MLY21 C Shift Assignments>> C :: 174.493 CA :: 56.251 CB :: 41.093 CD1 :: 132.72 CD2 :: 132.72 CE1 :: 131.212 CE2 :: 131.212 CZ :: 129.808 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 :: 8.495 HA :: 5.11 HB2 :: 3.278 HB3 :: 2.627 HD1 :: 6.951 HD2 :: 6.951 HE1 :: 7.232 HE2 :: 7.232 HZ :: 7.03 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 :: 121.28 Ave N Shift Values>> N :: 120.45(4.18) 1.D41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 G 0.31 R 0.17 D 0.06 C 0.05 F 0.03 Y 0.01 C Shift Assignments>> C :: 174.807 CA :: 54.739 CB :: 44.386 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 :: 6.765 HA :: 4.827 HB2 :: 3.345 HB3 :: 2.151 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 :: 118.871 Ave N Shift Values>> N :: 120.65(3.86) 1.S42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.967 CA :: 57.033 CB :: 64.862 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.196 HA :: 4.581 HB2 :: 3.979 HB3 :: 3.597 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 :: 118.532 Ave N Shift Values>> N :: 116.28(3.52) 1.S43 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.101 CA :: 61.69 CB :: 61.632 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.872 HA :: 4.131 HB2 :: 5.041(S) HB3 :: 3.777 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 :: 124.92 Ave N Shift Values>> N :: 116.28(3.52) 1.R44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 R 0.31 G 0.05 L 0.01 C Shift Assignments>> C :: 179.844 CA :: 58.859 CB :: 28.763 CG :: 28.866 CD :: 42.898 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 :: 7.617 HA :: 3.607 HB2 :: 1.471 HB3 :: 1.369 HG2 :: 1.09 HG3 :: 0.664 HD2 :: 2.699 HD3 :: 2.808 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 :: 124.309 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.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.22 D 0.17 L 0.13 C 0.11 N 0.05 I 0.03 C Shift Assignments>> C :: 176.75 CA :: 56.536 CB :: 40.095 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 :: 7.079 HA :: 4.314 HB2 :: 2.785 HB3 :: 2.658 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 :: 118.394 Ave N Shift Values>> N :: 120.65(3.86) 1.R46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.39 G 0.13 C Shift Assignments>> C :: 175.43 CA :: 56.099 CB :: 31.577 CG :: 28.705 CD :: 43.743 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 :: 6.859 HA :: 4.431 HB2 :: 1.999 HB3 :: 1.999 HG2 :: 1.669 HG3 :: 1.759 HD2 :: 3.491 HD3 :: 3.233 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 :: 115.037 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.N47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 C 0.16 Y 0.11 F 0.08 D 0.07 E 0.06 M 0.04 L 0.01 HN Overlap>> 1.D36 1.D36 C Shift Assignments>> C :: 174.108 CA :: 54.13 CB :: 37.675 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 :: 7.804 HA :: 4.408 HB2 :: 3.197 HB3 :: 2.68 HD21 :: 6.825 HD22 :: 7.567 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 :: 115.52 ND2 :: 112.317 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.MLY48 Overall Status: Residue type MLY not supported. 1.P49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> C :: 174.205 CA :: 63.03 CB :: 32.38 CG :: 26.636 CD :: 50.721 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 :: 3.914 HB2 :: 1.396 HB3 :: 1.396 HG2 :: 1.709 HG3 :: 1.264 HD2 :: 3.637 HD3 :: 3.586 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.F50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.68 C 0.18 G 0.12 HN Overlap>> 1.T10 1.T10 C Shift Assignments>> C :: 172.978 CA :: 56.691 CB :: 43.264 CD1 :: 131.455 CD2 :: 131.455 CE1 :: 131.99 CE2 :: 131.99 CZ :: 130.168 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 :: 9.177 HA :: 4.946 HB2 :: 3.6 HB3 :: 3.193 HD1 :: 7.338 HD2 :: 7.338 HE1 :: 7.103 HE2 :: 7.103 HZ :: 7.131 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 :: 124.351 Ave N Shift Values>> N :: 120.45(4.18) 1.MLY51 Overall Status: Residue type MLY not supported. 1.F52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.66 C 0.32 C Shift Assignments>> CA :: 55.787 CB :: 41.505 CD1 :: 132.955 CD2 :: 132.955 CE1 :: 129.938 CE2 :: 129.938 CZ :: 127.797 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 :: 7.968 HA :: 4.704 HB2 :: 2.88 HB3 :: 2.781 HD1 :: 6.918 HD2 :: 6.918 HE1 :: 6.982 HE2 :: 6.982 HZ :: 6.848 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 :: 115.409 Ave N Shift Values>> N :: 120.45(4.18) 1.M53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 C 0.27 A 0.22 C Shift Assignments>> C :: 176.492 CA :: 54.487 CB :: 33.755 CG :: 31.452 CE :: 16.949 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 :: 9.261 HA :: 4.681 HB2 :: 1.807 HB3 :: 1.854 HG2 :: 2.073 HG3 :: 2.073 HE1 :: 2.072 HE2 :: 2.072 HE3 :: 2.072 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 :: 123.105 Ave N Shift Values>> N :: 120.09(3.57) 1.L54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.39 R 0.04 C Shift Assignments>> C :: 177.825 CA :: 57.249 CB :: 41.752 CG :: 27.357 CD1 :: 24.962 CD2 :: 25.276 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 :: 8.633 HA :: 4.21 HB2 :: 1.946 HB3 :: 1.366 HG :: 1.599 HD11 :: 1.035 HD12 :: 1.035 HD13 :: 1.035 HD21 :: 0.717 HD22 :: 0.717 HD23 :: 0.717 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 :: 131.689 Ave N Shift Values>> N :: 121.86(3.9) 1.G55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 HN Overlap>> 1.Y30 1.Y30 C Shift Assignments>> C :: 174.433 CA :: 45.442 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.027 HA2 :: 4.327 HA3 :: 3.832 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 118.586 Ave N Shift Values>> N :: 109.67(3.87) 1.MLY56 Overall Status: Residue type MLY not supported. 1.Q57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 Q 0.2 R 0.08 E 0.06 I 0.04 C Shift Assignments>> C :: 176.013 CA :: 57.182 CB :: 26.158 CG :: 34.75 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 :: 9.055 HA :: 3.953 HB2 :: 2.214 HB3 :: 2.214 HG2 :: 2.165 HG3 :: 2.262 HE21 :: 7.519 HE22 :: 6.631 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 :: 116.921 NE2 :: 111.926 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 E 0.35 M 0.1 I 0.03 C Shift Assignments>> C :: 176.221 CA :: 57.447 CB :: 31.2 CG :: 37.36 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 :: 9.389 HA :: 4.22 HB2 :: 2.136 HB3 :: 2.062 HG2 :: 2.266 HG3 :: 2.266 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 :: 117.417 Ave N Shift Values>> N :: 120.67(3.48) 1.V59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.88 A 0.07 V 0.03 C Shift Assignments>> C :: 175.226 CA :: 57.461 CB :: 35.557 CG1 :: 21.569 CG2 :: 17.77 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 :: 6.82 HA :: 4.314 HB :: 1.451 HG11 :: 0.058 HG12 :: 0.058 HG13 :: 0.058 HG21 :: 0.063 HG22 :: 0.063 HG23 :: 0.063 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 :: 108.426 Ave N Shift Values>> N :: 121.14(4.54) 1.I60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 177.344 CA :: 61.975 CB :: 38.342 CG1 :: 25.233 CG2 :: 17.521 CD1 :: 14.419 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 :: 7.404 HA :: 3.853 HB :: 2.158 HG12 :: 1.18 HG13 :: 0.864 HG21 :: 0.244 HG22 :: 0.244 HG23 :: 0.244 HD11 :: 0.75 HD12 :: 0.75 HD13 :: 0.75 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 :: 111.618 Ave N Shift Values>> N :: 121.46(4.28) 1.R61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.41 G 0.09 C Shift Assignments>> C :: 179.428 CA :: 59.838 CB :: 30.63 CG :: 26.933 CD :: 43.512 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 :: 8.631 HA :: 4.063 HB2 :: 1.808 HB3 :: 1.51 HG2 :: 1.287 HG3 :: 1.648 HD2 :: 2.436 HD3 :: 2.907 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 :: 124.436 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.G62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 C 0.09 P 0.05 A 0.04 L 0.03 N 0.01 C Shift Assignments>> C :: 175.21 CA :: 47.621 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.688 HA2 :: 3.904 HA3 :: 3.784 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.151 Ave N Shift Values>> N :: 109.67(3.87) 1.W63 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Suspicious PRTL>> C 0.95 W 0.04 C Shift Assignments>> C :: 177.529 CA :: 59.681 CB :: 29.092 CD1 :: 121.201 CE3 :: 120.214 CZ2 :: 111.909 CZ3 :: 121.347 CH2 :: 124.241 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 :: 7.534 HA :: 4.227 HB2 :: 2.746 HB3 :: 2.746 HD1 :: 6.406 HE1 :: 5.908(S) HE3 :: 6.63 HZ2 :: 6.207 HZ3 :: 6.636 HH2 :: 5.659(S) 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 :: 119.956 NE1 :: 117.754(S) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) SRO Rule Breaks>> (HE1 > HD1 : 0.9930) (HE1 > HZ3 : 0.9924) 1.E64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.46 C 0.4 E 0.12 C Shift Assignments>> C :: 178.377 CA :: 61.081 CB :: 29.417 CG :: 37.533 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 :: 7.275 HA :: 3.89 HB2 :: 2.194 HB3 :: 2.065 HG2 :: 2.052 HG3 :: 2.35 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 :: 118.374 Ave N Shift Values>> N :: 120.67(3.48) 1.E65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.4 I 0.13 M 0.03 Q 0.01 C Shift Assignments>> C :: 179.32 CA :: 58.633 CB :: 29.872 CG :: 36.732 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 :: 8.39 HA :: 4.149 HB2 :: 2.129 HB3 :: 1.889 HG2 :: 2.266 HG3 :: 2.413 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 :: 113.896 Ave N Shift Values>> N :: 120.67(3.48) 1.G66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 C 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 174.585 CA :: 47.194 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.932 HA2 :: 3.7 HA3 :: 3.593 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.899 Ave N Shift Values>> N :: 109.67(3.87) 1.V67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.71 C 0.28 C Shift Assignments>> C :: 177.334 CA :: 65.419 CB :: 31.126 CG1 :: 22.686 CG2 :: 23.856 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 :: 8.688 HA :: 3.927 HB :: 2.267 HG11 :: 1.079 HG12 :: 1.079 HG13 :: 1.079 HG21 :: 1.018 HG22 :: 1.018 HG23 :: 1.018 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 :: 120.73 Ave N Shift Values>> N :: 121.14(4.54) 1.A68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.59 M 0.34 C 0.02 I 0.01 C Shift Assignments>> C :: 177.759 CA :: 54.526 CB :: 18.715 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.16 HA :: 4.014 HB1 :: 1.562 HB2 :: 1.562 HB3 :: 1.562 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.132 Ave N Shift Values>> N :: 123.23(3.54) 1.Q69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.36 C 0.28 E 0.17 M 0.16 C Shift Assignments>> C :: 175.568 CA :: 55.459 CB :: 30.028 CG :: 34.384 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 :: 7.143 HA :: 4.359 HB2 :: 2.385 HB3 :: 2.121 HG2 :: 2.375 HG3 :: 2.534 HE21 :: 7.171 HE22 :: 7.059 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 :: 112.231 NE2 :: 111.207 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.4 C 0.34 A 0.24 C Shift Assignments>> C :: 172.467 CA :: 55.118 CB :: 35.667 CG :: 31.343 CE :: 17.565 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 :: 7.965 HA :: 4.788 HB2 :: 2.145 HB3 :: 1.999 HG2 :: 1.934 HG3 :: 2.738 HE1 :: 1.872 HE2 :: 1.872 HE3 :: 1.872 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 :: 122.412 Ave N Shift Values>> N :: 120.09(3.57) 1.S71 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> S 0.97 T 0.01 C Shift Assignments>> C :: 176.275 CA :: 54.465 CB :: 65.982 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.182 HA :: 4.833 HB2 :: 3.735 HB3 :: 2.368(S) 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 :: 107.611 Ave N Shift Values>> N :: 116.28(3.52) 1.V72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 C Shift Assignments>> C :: 176.39 CA :: 67.074 CB :: 31.503 CG1 :: 23.132 CG2 :: 21.535 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 :: 7.65 HA :: 3.105 HB :: 1.798 HG11 :: 0.866 HG12 :: 0.866 HG13 :: 0.866 HG21 :: 0.83 HG22 :: 0.83 HG23 :: 0.83 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 :: 119.266 Ave N Shift Values>> N :: 121.14(4.54) 1.G73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.46 L 0.25 R 0.15 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.934 CA :: 44.407 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.855 HA2 :: 4.417 HA3 :: 3.819 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.9 Ave N Shift Values>> N :: 109.67(3.87) 1.Q74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.35 C 0.3 M 0.28 E 0.05 HN Overlap>> 1.S81 1.S81 C Shift Assignments>> C :: 173.663 CA :: 55.788 CB :: 30.551 CG :: 33.52 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 :: 8.607 HA :: 4.035 HB2 :: 2.174 HB3 :: 2.174 HG2 :: 2.179 HG3 :: 2.966 HE21 :: 7.587 HE22 :: 6.49 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 :: 123.21 NE2 :: 108.578 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R75 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> G 0.43 C 0.38 R 0.17 C Shift Assignments>> C :: 175.582 CA :: 53.936 CB :: 33.739 CG :: 27.222 CD :: 44.369 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 :: 8.802 HA :: 5.66 HB2 :: 1.855 HB3 :: 1.562 HG2 :: 1.402 HG3 :: 1.558 HD2 :: 2.905 HD3 :: 2.98 HE :: 8.962 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 :: 124.586 NE :: 113.932(A) 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.A76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.19 A 0.15 P 0.01 C Shift Assignments>> C :: 173.133 CA :: 51.12 CB :: 23.583 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.93 HA :: 5.113 HB1 :: 1.285 HB2 :: 1.285 HB3 :: 1.285 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 130.97 Ave N Shift Values>> N :: 123.23(3.54) 1.MLY77 Overall Status: Residue type MLY not supported. 1.L78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.37 C 0.23 G 0.21 R 0.17 C Shift Assignments>> C :: 176.156 CA :: 53.268 CB :: 43.748 CG :: 28.422 CD1 :: 25.569 CD2 :: 25.588 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 :: 9.981 HA :: 5.476 HB2 :: 1.799 HB3 :: 1.309 HG :: 1.644 HD11 :: 0.72 HD12 :: 0.72 HD13 :: 0.72 HD21 :: 0.695 HD22 :: 0.695 HD23 :: 0.695 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 :: 130.224 Ave N Shift Values>> N :: 121.86(3.9) 1.T79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 HN Overlap>> 1.H91 1.H91 C Shift Assignments>> C :: 175.079 CA :: 63.355 CB :: 68.79 CG2 :: 20.999 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 :: 8.884 HA :: 5.052 HB :: 3.978 HG21 :: 1.065 HG22 :: 1.065 HG23 :: 1.065 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 :: 121.856 Ave N Shift Values>> N :: 115.42(4.75) 1.I80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 I 0.25 C Shift Assignments>> C :: 173.943 CA :: 60.898 CB :: 41.236 CG1 :: 27.818 CG2 :: 20.585 CD1 :: 14.772 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 :: 9.864 HA :: 4.68 HB :: 1.824 HG12 :: 1.706 HG13 :: 0.85 HG21 :: 1.14 HG22 :: 1.14 HG23 :: 1.14 HD11 :: 0.791 HD12 :: 0.791 HD13 :: 0.791 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 :: 129.859 Ave N Shift Values>> N :: 121.46(4.28) 1.S81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.Q74 1.Q74 C Shift Assignments>> C :: 173.647 CA :: 57.726 CB :: 62.763 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.612 HA :: 4.732 HB2 :: 4.032 HB3 :: 4.198 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 :: 123.243 Ave N Shift Values>> N :: 116.28(3.52) 1.P82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> C :: 180.133 CA :: 65.828 CB :: 30.995 CG :: 27.748 CD :: 49.986 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 :: 4.488 HB2 :: 2.109 HB3 :: 2.07 HG2 :: 1.761 HG3 :: 2.025 HD2 :: 3.806 HD3 :: 3.846 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.D83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.23 F 0.22 D 0.15 C 0.13 N 0.11 L 0.08 I 0.03 C Shift Assignments>> C :: 176.81 CA :: 56.159 CB :: 39.361 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 :: 8.799 HA :: 4.39 HB2 :: 2.66 HB3 :: 2.579 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 :: 115.934 Ave N Shift Values>> N :: 120.65(3.86) 1.Y84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.55 C 0.44 C Shift Assignments>> C :: 173.332 CA :: 57.597 CB :: 38.903 CD1 :: 131.302 CD2 :: 131.302 CE1 :: 118.564 CE2 :: 118.564 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 :: 8.116 HA :: 4.377 HB2 :: 2.941 HB3 :: 2.781 HD1 :: 6.704 HD2 :: 6.704 HE1 :: 6.8 HE2 :: 6.8 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 :: 120.969 Ave N Shift Values>> N :: 120.52(4.2) 1.A85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 M 0.06 C 0.01 C Shift Assignments>> C :: 175.888 CA :: 51.701 CB :: 19.334 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.801 HA :: 4.421 HB1 :: 1.443 HB2 :: 1.443 HB3 :: 1.443 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.669 Ave N Shift Values>> N :: 123.23(3.54) 1.Y86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.6 C 0.39 C Shift Assignments>> C :: 176.653 CA :: 58.865 CB :: 37.995 CD1 :: 132.93 CD2 :: 132.93 CE1 :: 118.015 CE2 :: 118.015 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 :: 9.321 HA :: 4.566 HB2 :: 3.15 HB3 :: 2.69 HD1 :: 7.072 HD2 :: 7.072 HE1 :: 6.534 HE2 :: 6.534 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 :: 122.08 Ave N Shift Values>> N :: 120.52(4.2) 1.G87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 175.214 CA :: 46.827 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.535 HA2 :: 3.898 HA3 :: 3.7 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.394 Ave N Shift Values>> N :: 109.67(3.87) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.8 M 0.15 C 0.02 L 0.01 C Shift Assignments>> C :: 177.536 CA :: 53.514 CB :: 19.318 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 3.273 HB1 :: 1.418 HB2 :: 1.418 HB3 :: 1.418 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.T89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 177.149 CA :: 64.04 CB :: 69.466 CG2 :: 21.845 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 :: 7.927 HA :: 4.038 HB :: 4.241 HG21 :: 1.225 HG22 :: 1.225 HG23 :: 1.225 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 :: 109.341 Ave N Shift Values>> N :: 115.42(4.75) 1.G90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 L 0.11 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 171.567 CA :: 45.151 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.341 HA2 :: 3.7 HA3 :: 3.476 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.961 Ave N Shift Values>> N :: 109.67(3.87) 1.H91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.42 C 0.39 W 0.17 HN Overlap>> 1.T79 1.T79 C Shift Assignments>> C :: 172.75 CA :: 53.029 CB :: 32.349 CD2 :: 118.523 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 :: 8.799 HA :: 4.967 HB2 :: 2.516 HB3 :: 1.796 HD2 :: 6.53 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 :: 121.87 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.P92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> C :: 176.585 CA :: 65.123 CB :: 31.851 CG :: 26.745 CD :: 51.079 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 :: 4.132 HB2 :: 1.83 HB3 :: 2.171 HG2 :: 1.969 HG3 :: 1.857 HD2 :: 3.513 HD3 :: 3.255 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.G93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.1 C 0.02 R 0.01 F 0.01 C Shift Assignments>> C :: 174.03 CA :: 45.251 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.571 HA2 :: 4.227 HA3 :: 3.599 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.445 Ave N Shift Values>> N :: 109.67(3.87) 1.I94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.73 C 0.26 C Shift Assignments>> C :: 174.403 CA :: 62.855 CB :: 41.565 CG1 :: 27.115 CG2 :: 17.627 CD1 :: 12.56 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 :: 8.103 HA :: 4.252 HB :: 1.399 HG12 :: 1.289 HG13 :: 0.947 HG21 :: 0.838 HG22 :: 0.838 HG23 :: 0.838 HD11 :: 0.651 HD12 :: 0.651 HD13 :: 0.651 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 :: 118.128 Ave N Shift Values>> N :: 121.46(4.28) 1.I95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 I 0.24 A 0.22 C Shift Assignments>> C :: 174.345 CA :: 56.335 CB :: 40.719 CG1 :: 26.214 CG2 :: 17.719 CD1 :: 11.665 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 :: 8.241 HA :: 4.506 HB :: 1.288 HG12 :: 0.726 HG13 :: 0.349 HG21 :: 0.869 HG22 :: 0.869 HG23 :: 0.869 HD11 :: -0.187 HD12 :: -0.187 HD13 :: -0.187 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 :: 119.444 Ave N Shift Values>> N :: 121.46(4.28) 1.P96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.57 R 0.22 C 0.18 C Shift Assignments>> CB :: 31.011 CG :: 26.675 CD :: 51.734 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 :: 4.717 HB2 :: 2.368 HB3 :: 1.923 HG2 :: 1.943 HG3 :: 1.943 HD2 :: 3.751 HD3 :: 3.365 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.P97 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 :: 175.714 CA :: 63.618 CB :: 33.171 CG :: 28.045 CD :: 50.829 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 :: 3.617 HB2 :: 2.21 HB3 :: 1.553 HG2 :: 2.019 HG3 :: 1.706 HD2 :: 3.455 HD3 :: 3.76 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.H98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.36 H 0.34 C 0.29 C Shift Assignments>> C :: 173.821 CA :: 57.145 CB :: 27.977 CD2 :: 119.944 CE1 :: 138.496 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 :: 7.934 HA :: 3.804 HB2 :: 3.21 HB3 :: 3.167 HD2 :: 6.917 HE1 :: 7.811 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 :: 115.851 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.A99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 L 0.06 C 0.04 M 0.03 C Shift Assignments>> C :: 177.246 CA :: 52.728 CB :: 20.567 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.706 HA :: 4.459 HB1 :: 1.259 HB2 :: 1.259 HB3 :: 1.259 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.072 Ave N Shift Values>> N :: 123.23(3.54) 1.T100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 173.818 CA :: 63.778 CB :: 69.588 CG2 :: 21.08 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 :: 8.448 HA :: 4.65 HB :: 3.948 HG21 :: 1.035 HG22 :: 1.035 HG23 :: 1.035 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 :: 122.875 Ave N Shift Values>> N :: 115.42(4.75) 1.L101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.61 C 0.25 L 0.07 A 0.05 C Shift Assignments>> C :: 175.041 CA :: 52.832 CB :: 46.391 CG :: 27.14 CD1 :: 23.63 CD2 :: 27.445 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 :: 8.725 HA :: 5.11 HB2 :: 1.774 HB3 :: 1.53 HG :: 1.838 HD11 :: 0.824 HD12 :: 0.824 HD13 :: 0.824 HD21 :: 1.216 HD22 :: 1.216 HD23 :: 1.216 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 :: 124.809 Ave N Shift Values>> N :: 121.86(3.9) 1.V102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.52 C 0.47 C Shift Assignments>> C :: 175.15 CA :: 60.662 CB :: 34.355 CG1 :: 20.921 CG2 :: 21.617 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 :: 8.692 HA :: 5.215 HB :: 1.746 HG11 :: 0.892 HG12 :: 0.892 HG13 :: 0.892 HG21 :: 0.803 HG22 :: 0.803 HG23 :: 0.803 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 :: 121.081 Ave N Shift Values>> N :: 121.14(4.54) 1.F103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.61 G 0.2 C 0.17 C Shift Assignments>> C :: 174.328 CA :: 55.196 CB :: 43.396 CD1 :: 131.359 CD2 :: 131.359 CE1 :: 132.038 CE2 :: 132.038 CZ :: 130.597 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 :: 9.724 HA :: 5.754 HB2 :: 2.643 HB3 :: 2.771 HD1 :: 7 HD2 :: 7 HE1 :: 7.154 HE2 :: 7.154 HZ :: 7.578 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 :: 123.638 Ave N Shift Values>> N :: 120.45(4.18) 1.D104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.32 R 0.11 N 0.07 C 0.05 F 0.05 Y 0.03 G 0.01 C Shift Assignments>> C :: 176.946 CA :: 52.778 CB :: 42.32 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 :: 8.775 HA :: 5.164 HB2 :: 2.8 HB3 :: 2.452 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 :: 124.358 Ave N Shift Values>> N :: 120.65(3.86) 1.V105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 V 0.44 C Shift Assignments>> C :: 172.62 CA :: 61.041 CB :: 35.481 CG1 :: 22.641 CG2 :: 21.096 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 :: 9.513 HA :: 5.057 HB :: 1.778 HG11 :: 0.702 HG12 :: 0.702 HG13 :: 0.702 HG21 :: 0.743 HG22 :: 0.743 HG23 :: 0.743 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 :: 126.428 Ave N Shift Values>> N :: 121.14(4.54) 1.E106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 M 0.28 E 0.08 Q 0.01 C Shift Assignments>> C :: 175.174 CA :: 53.979 CB :: 33.852 CG :: 35.852 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 :: 9.285 HA :: 5.392 HB2 :: 2.037 HB3 :: 1.589 HG2 :: 1.852 HG3 :: 1.969 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 :: 128.393 Ave N Shift Values>> N :: 120.67(3.48) 1.L107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.33 R 0.08 A 0.05 C Shift Assignments>> C :: 174.266 CA :: 54.356 CB :: 41.465 CG :: 28.413 CD1 :: 25.763 CD2 :: 23.168 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 :: 8.613 HA :: 4.671 HB2 :: 2.257 HB3 :: 1.043 HG :: 1.318 HD11 :: 0.635 HD12 :: 0.635 HD13 :: 0.635 HD21 :: 0.773 HD22 :: 0.773 HD23 :: 0.773 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 :: 128.29 Ave N Shift Values>> N :: 121.86(3.9) 1.L108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 L 0.31 R 0.21 G 0.04 A 0.01 HN Overlap>> 1.E9 1.E9 C Shift Assignments>> C :: 177.876 CA :: 57.212 CB :: 42.958 CG :: 27.17 CD1 :: 22.479 CD2 :: 26.191 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 :: 9.019 HA :: 4.194 HB2 :: 1.419 HB3 :: 1.466 HG :: 1.703 HD11 :: 0.806 HD12 :: 0.806 HD13 :: 0.806 HD21 :: 0.673 HD22 :: 0.673 HD23 :: 0.673 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 :: 128.594 Ave N Shift Values>> N :: 121.86(3.9) 1.MLY109 Overall Status: Residue type MLY not supported. 1.L110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 G 0.31 C 0.16 R 0.04 C Shift Assignments>> C :: 175.953 CA :: 53.193 CB :: 44.145 CG :: 26.737 CD1 :: 25.598 CD2 :: 26.051 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 :: 8.204 HA :: 5.203 HB2 :: 1.535 HB3 :: 1.161 HG :: 1.335 HD11 :: 0.828 HD12 :: 0.828 HD13 :: 0.828 HD21 :: 0.632 HD22 :: 0.632 HD23 :: 0.632 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 :: 120.833 Ave N Shift Values>> N :: 121.86(3.9) 1.E111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 E 0.25 M 0.21 C Shift Assignments>> C :: 180.642 CA :: 56.567 CB :: 32.584 CG :: 36.794 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 :: 8.981 HA :: 4.28 HB2 :: 1.654 HB3 :: 1.964 HG2 :: 1.869 HG3 :: 1.987 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 :: 126.991 Ave N Shift Values>> N :: 120.67(3.48) ########################################################################### Overall Results: #Consistent: 98 #Clerical: 0 #Suspicious: 4 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 102 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 102 #Suspicious: 1 C Shift Results: #Consistent: 446 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 690 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 99 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 1 Error Summary: 1.G32 HA3 = 2.154(S), Expected = 3.90, Std = 0.3700, ChiSquare = 2.3710e-06 1.S43 HB2 = 5.041(S), Expected = 3.88, Std = 0.2500, ChiSquare = 3.4173e-06 1.W63 HE1 = 5.908(S), Expected = 10.08, Std = 0.6600, ChiSquare = 2.5952e-10 1.W63 HH2 = 5.659(S), Expected = 6.98, Std = 0.3900, ChiSquare = 7.0615e-04 1.W63 NE1 = 117.754(S), Expected = 129.32, Std = 2.1100, ChiSquare = 4.2170e-08 1.W63 SRO Rule Break>> HE1 > HD1 : 0.993006993006993 1.W63 SRO Rule Break>> HE1 > HZ3 : 0.992378048780488 1.S71 HB3 = 2.368(S), Expected = 3.85, Std = 0.2700, ChiSquare = 4.0447e-08 1.R75 NE = 113.932(A), Expected = 84.63, Std = 1.6800, ChiSquare = 3.9829e-68