Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 174.21405(D) CA :: 58.29677(D) CB :: 65.52233(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) 1.V3 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.4 C 0.23 P 0.21 W 0.04 K 0.03 R 0.02 H 0.01 E 0.01 Q 0.01 C Shift Assignments>> C :: 173.57258(D) CA :: 61.874085(D) CB :: 32.624265(D) 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 :: 7.93119(D) 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 :: 115.84733(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Q4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.52 C 0.42 E 0.03 C Shift Assignments>> C :: 175.39242(D) CA :: 54.76612(D) CB :: 31.25939(D) CG :: 33.6961(D) CD :: 179.0547(D) 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 :: 7.57851(D) HE21 :: 6.96512(D) HE22 :: 7.56873(D) 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 :: 120.42966(D) NE2 :: 111.42749(D) Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T5 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.05261(D) CA :: 59.4177(D) CB :: 73.670505(D) 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 :: 8.08145(D) 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 :: 112.06967(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A6 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.55 C 0.17 K 0.16 P 0.04 A 0.02 R 0.02 HN Overlap>> 1.A40 1.A40 C Shift Assignments>> C :: 174.17316(D) CA :: 51.791015(D) CB :: 24.46949(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.85983(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.10028(D) Ave N Shift Values>> N :: 123.23(3.54) 1.A7 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.56 C 0.18 A 0.12 K 0.08 P 0.02 C Shift Assignments>> C :: 175.90805(D) CA :: 51.092(D) CB :: 23.664615(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.97037(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.26726(D) Ave N Shift Values>> N :: 123.23(3.54) 1.T8 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 170.24827(D) CA :: 60.4863(D) CB :: 70.27394(D) 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 :: 8.94055(D) 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 :: 114.37601(D) Ave N Shift Values>> N :: 115.42(4.75) 1.S9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.69 S 0.3 C Shift Assignments>> C :: 173.67477(D) CA :: 57.410885(D) CB :: 67.55487(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.21(D) 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 :: 117.26074(D) Ave N Shift Values>> N :: 116.28(3.52) 1.W10 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.2 K 0.19 R 0.14 H 0.12 W 0.11 E 0.09 Q 0.07 V 0.04 C Shift Assignments>> C :: 174.94861(D) CA :: 57.573135(D) CB :: 32.242705(D) 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 :: 8.42879(D) HD1 :: 7.0294(D) HE1 :: 10.08349(D) 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 :: 116.14275(D) NE1 :: 129.53141(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.G11 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.62 L 0.19 R 0.07 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 173.43268(D) CA :: 44.714805(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.89282(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.17737(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T12 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 175.39653(D) CA :: 61.382625(D) CB :: 69.80408(D) 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 :: 8.17528(D) 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 :: 105.31212(D) Ave N Shift Values>> N :: 115.42(4.75) 1.V13 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.5 I 0.3 C 0.15 P 0.02 C Shift Assignments>> CA :: 67.94362(D) CB :: 29.8551(D) 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 :: 7.97454(D) 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 :: 123.84628(D) Ave N Shift Values>> N :: 121.14(4.54) 1.P14 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.42 P 0.27 C 0.2 W 0.03 K 0.02 R 0.01 C Shift Assignments>> C :: 174.92091(D) CA :: 62.35426(D) CB :: 32.65594(D) 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) 1.S15 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.35345(D) CA :: 58.88457(D) CB :: 64.218405(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 6.99107(D) 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 :: 109.9285(D) Ave N Shift Values>> N :: 116.28(3.52) 1.I16 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.21 K 0.18 R 0.15 Y 0.15 C 0.12 I 0.07 L 0.07 G 0.01 D 0.01 C Shift Assignments>> C :: 177.47192(D) CA :: 59.86008(D) CB :: 42.42191(D) 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 :: 8.73346(D) 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 :: 118.15506(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R17 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.29 C 0.28 K 0.18 H 0.05 E 0.05 R 0.04 W 0.02 N 0.02 Y 0.01 C Shift Assignments>> C :: 173.84129(D) CA :: 53.78391(D) CB :: 34.260905(D) 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 :: 8.89865(D) 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 :: 128.38416(D) 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.V18 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.37 V 0.29 K 0.06 I 0.06 Q 0.05 E 0.04 Y 0.02 W 0.02 P 0.01 R 0.01 H 0.01 C Shift Assignments>> C :: 175.86866(D) CA :: 60.917615(D) CB :: 34.47362(D) 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 :: 8.67288(D) 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 :: 121.2155(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Y19 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.19 K 0.18 L 0.17 Y 0.15 D 0.13 C 0.08 I 0.02 R 0.02 N 0.01 C Shift Assignments>> C :: 174.85991(D) CA :: 56.96311(D) CB :: 41.21625(D) 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 :: 9.6945(D) 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 :: 132.45551(D) Ave N Shift Values>> N :: 120.52(4.2) 1.T20 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 172.8062(D) CA :: 61.68559(D) CB :: 70.968375(D) 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 :: 8.74473(D) 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 :: 117.44834(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A21 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.98 C 0.01 C Shift Assignments>> C :: 176.16504(D) CA :: 50.840035(D) CB :: 19.426635(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.49795(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 131.80864(D) Ave N Shift Values>> N :: 123.23(3.54) 1.N22 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.37 N 0.19 L 0.19 K 0.06 F 0.05 C 0.05 Y 0.03 R 0.01 C Shift Assignments>> C :: 175.25589(D) CA :: 52.518325(D) CB :: 41.1865(D) 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 :: 8.97177(D) HD21 :: 6.5192(D) HD22 :: 7.49105(D) 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 :: 121.88943(D) ND2 :: 109.940065(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N23 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.53 C 0.29 D 0.13 E 0.02 C Shift Assignments>> C :: 175.22322(D) CA :: 54.237555(D) CB :: 37.32662(D) CG :: 178.1672(D) 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 :: 9.27484(D) HD21 :: 6.73439(D) HD22 :: 7.49767(D) 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 :: 125.44937(D) ND2 :: 112.22004(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G24 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 175.33591(D) CA :: 45.8018(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.87119(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.10181(D) Ave N Shift Values>> N :: 109.67(3.87) 1.K25 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 E 0.29 K 0.09 Q 0.08 N 0.07 Y 0.06 F 0.03 H 0.01 I 0.01 C Shift Assignments>> C :: 174.09504(D) CA :: 55.137655(D) CB :: 35.71808(D) 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 :: 7.79946(D) 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 :: 122.77949(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I26 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Y 0.29 F 0.27 I 0.22 C 0.16 L 0.01 D 0.01 HN Overlap>> 1.V63 1.V63 C Shift Assignments>> C :: 175.48371(D) CA :: 59.463795(D) CB :: 39.378935(D) 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 :: 8.91209(D) 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 :: 123.78115(D) Ave N Shift Values>> N :: 121.46(4.28) 1.T27 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 172.97246(D) CA :: 60.135375(D) CB :: 71.65985(D) 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 :: 8.22408(D) 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 :: 115.23835(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E28 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.33 C 0.22 Y 0.17 F 0.13 D 0.07 L 0.02 I 0.02 C Shift Assignments>> C :: 175.55111(D) CA :: 54.95534(D) CB :: 37.61927(S) 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 :: 8.78865(D) 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 :: 123.21587(D) Ave N Shift Values>> N :: 120.67(3.48) 1.R29 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 Q 0.24 K 0.18 H 0.09 R 0.08 W 0.04 P 0.01 E 0.01 C Shift Assignments>> C :: 175.50731(D) CA :: 52.841895(D) CB :: 33.50288(D) 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 :: 8.92626(D) 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 :: 127.49058(D) 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.C30 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.17 R 0.16 E 0.15 W 0.14 Q 0.13 C 0.13 K 0.07 C Shift Assignments>> C :: 171.12347(D) CA :: 56.27487(D) CB :: 30.37623(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.21254(D) 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 :: 119.29813(D) Ave N Shift Values>> N :: 120.17(4.64) 1.W31 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.16 R 0.15 E 0.15 W 0.14 Q 0.14 C 0.13 K 0.08 C Shift Assignments>> C :: 175.02804(D) CA :: 56.39333(D) CB :: 30.13767(D) 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 :: 8.06896(D) HD1 :: 7.0553(D) HE1 :: 10.50403(D) 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 :: 122.06693(D) NE1 :: 130.35609(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.D32 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.32 D 0.24 R 0.17 K 0.07 C 0.04 G 0.04 F 0.03 N 0.03 Y 0.02 C Shift Assignments>> CA :: 52.92336(D) CB :: 42.8374(D) 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 :: 8.73307(D) 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 :: 126.68675(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G33 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 174.23477(D) CA :: 45.49908(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.K34 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.23 K 0.22 C 0.21 R 0.1 H 0.1 W 0.05 E 0.03 C Shift Assignments>> CA :: 54.7232(D) CB :: 33.17958(D) 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 :: 7.45137(D) 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 :: 119.45455(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G35 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.37 L 0.27 R 0.19 C 0.04 F 0.03 D 0.03 Y 0.02 C Shift Assignments>> C :: 173.64024(D) CA :: 44.24326(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.W36 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> W 0.16 E 0.15 C 0.14 R 0.14 H 0.14 Q 0.12 K 0.08 I 0.02 V 0.01 C Shift Assignments>> C :: 177.4324(D) CA :: 57.74826(D) CB :: 30.107175(D) 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 :: 8.81941(D) HD1 :: 7.2848(D) HE1 :: 11.3811(D) 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 :: 122.51691(D) NE1 :: 133.14686(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.Y37 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.2 L 0.19 F 0.17 Y 0.14 K 0.13 C 0.07 N 0.04 I 0.01 R 0.01 C Shift Assignments>> C :: 174.53456(D) CA :: 56.12631(D) CB :: 40.98296(D) 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 :: 9.37433(D) 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 :: 119.37148(D) Ave N Shift Values>> N :: 120.52(4.2) 1.T38 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.77411(D) CA :: 64.31437(D) CB :: 69.110005(D) 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 :: 9.32761(D) 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 :: 121.70359(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G39 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.63 L 0.19 R 0.07 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 174.26817(D) CA :: 44.74098(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.67523(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.56343(D) Ave N Shift Values>> N :: 109.67(3.87) 1.A40 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.95 C 0.02 L 0.01 HN Overlap>> 1.A6 1.A6 C Shift Assignments>> C :: 178.62739(D) CA :: 53.32147(D) CB :: 19.34317(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.8818(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.18467(D) Ave N Shift Values>> N :: 123.23(3.54) 1.F41 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.34 Y 0.24 F 0.21 C 0.17 C Shift Assignments>> C :: 175.13826(D) CA :: 60.39473(D) CB :: 38.82568(D) 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 :: 7.67791(D) 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 :: 118.24225(D) Ave N Shift Values>> N :: 120.45(4.18) 1.N42 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.62 D 0.28 C 0.09 C Shift Assignments>> C :: 173.4463(D) CA :: 52.873385(D) CB :: 39.482805(D) CG :: 177.2015(D) 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 :: 7.66763(D) HD21 :: 6.46166(D) HD22 :: 7.24072(D) 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 :: 128.69997(D) ND2 :: 110.81322(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E43 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.2 H 0.2 R 0.16 W 0.12 Q 0.11 P 0.08 E 0.05 K 0.04 C Shift Assignments>> CA :: 52.22263(D) CB :: 30.4156(D) 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 :: 7.10871(D) 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 :: 120.87452(D) Ave N Shift Values>> N :: 120.67(3.48) 1.P44 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> V 0.44 P 0.25 C 0.21 W 0.03 K 0.02 R 0.01 C Shift Assignments>> C :: 176.49412(D) CA :: 62.3796(D) CB :: 32.88373(D) 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) 1.G45 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 170.13323(D) CA :: 46.220175(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.69448(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.63655(D) Ave N Shift Values>> N :: 109.67(3.87) 1.D46 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.35 R 0.26 G 0.13 D 0.11 C 0.04 F 0.03 Y 0.02 K 0.01 C Shift Assignments>> C :: 175.76441(D) CA :: 54.444675(D) CB :: 43.792695(D) 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 :: 8.51693(D) 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 :: 117.5248(D) Ave N Shift Values>> N :: 120.65(3.86) 1.N47 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.62 L 0.2 R 0.06 D 0.05 C 0.03 F 0.01 C Shift Assignments>> C :: 172.75595(D) CA :: 52.65172(D) CB :: 44.573305(S) 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 :: 7.88092(D) HD21 :: 7.75914(D) HD22 :: 8.03944(D) 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 :: 116.68126(D) ND2 :: 114.82641(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V48 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.29 E 0.24 Y 0.15 I 0.15 F 0.09 K 0.02 V 0.02 C Shift Assignments>> C :: 172.81095(D) CA :: 59.179385(D) CB :: 36.543995(D) 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 :: 9.9291(D) 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 :: 125.33905(D) Ave N Shift Values>> N :: 121.14(4.54) 1.S49 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.68 S 0.31 C Shift Assignments>> C :: 172.07294(D) CA :: 58.594695(D) CB :: 67.3212(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.36766(D) 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 :: 121.49303(D) Ave N Shift Values>> N :: 116.28(3.52) 1.V50 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.35 E 0.17 K 0.1 V 0.09 Q 0.09 I 0.05 Y 0.05 F 0.02 W 0.01 H 0.01 R 0.01 C Shift Assignments>> C :: 172.40681(D) CA :: 59.276205(D) CB :: 35.067515(D) 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 :: 8.53703(D) 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 :: 116.0197(D) Ave N Shift Values>> N :: 121.14(4.54) 1.T51 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 HN Overlap>> 1.S66 1.S66 C Shift Assignments>> C :: 170.10452(D) CA :: 61.0998(D) CB :: 69.93039(D) 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 :: 8.90333(D) 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 :: 118.79871(D) Ave N Shift Values>> N :: 115.42(4.75) 1.S52 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.66 S 0.33 C Shift Assignments>> C :: 171.9728(D) CA :: 57.824025(D) CB :: 67.43951(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.29812(D) 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 :: 118.69798(D) Ave N Shift Values>> N :: 116.28(3.52) 1.W53 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.19 K 0.16 R 0.15 W 0.13 H 0.12 E 0.11 Q 0.05 V 0.04 C Shift Assignments>> C :: 172.09877(D) CA :: 57.788535(D) CB :: 31.84097(D) 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 :: 8.65596(D) HD1 :: 6.6348(D) HE1 :: 9.55135(D) 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 :: 118.79727(D) NE1 :: 128.45917(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L54 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.8 L 0.13 C 0.03 D 0.01 R 0.01 C Shift Assignments>> C :: 178.29891(D) CA :: 53.548605(D) CB :: 45.479(D) 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 :: 8.49655(D) 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 :: 121.99962(D) Ave N Shift Values>> N :: 121.86(3.9) 1.V55 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> V 0.4 P 0.3 C 0.19 W 0.03 K 0.01 R 0.01 C Shift Assignments>> C :: 177.34838(D) CA :: 62.39163(D) CB :: 32.375575(D) 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 :: 8.60538(D) 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 :: 122.6829(D) Ave N Shift Values>> N :: 121.14(4.54) 1.G56 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.82 C 0.08 L 0.04 A 0.01 P 0.01 C Shift Assignments>> C :: 174.43538(D) CA :: 47.33003(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.15727(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 119.13258(D) Ave N Shift Values>> N :: 109.67(3.87) 1.S57 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.99 C Shift Assignments>> C :: 173.53321(D) CA :: 58.1053(D) CB :: 64.059545(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.90995(D) 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 :: 122.19101(D) Ave N Shift Values>> N :: 116.28(3.52) 1.A58 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.95 C 0.02 L 0.01 C Shift Assignments>> C :: 175.12739(D) CA :: 51.78848(D) CB :: 20.10576(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.13438(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.14446(D) Ave N Shift Values>> N :: 123.23(3.54) 1.I59 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.24 Y 0.22 D 0.16 L 0.12 C 0.11 N 0.06 I 0.03 K 0.01 C Shift Assignments>> C :: 172.48002(D) CA :: 56.442385(D) CB :: 39.89359(D) 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 :: 7.56348(D) 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 :: 123.68598(D) Ave N Shift Values>> N :: 121.46(4.28) 1.H60 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> H 0.2 C 0.17 R 0.16 Q 0.15 W 0.13 K 0.08 E 0.07 C Shift Assignments>> C :: 172.75794(D) CA :: 53.01019(D) CB :: 30.02067(D) 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 :: 7.63426(D) 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 :: 123.17101(D) Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I61 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> F 0.27 Y 0.21 I 0.17 C 0.13 K 0.13 L 0.03 R 0.02 D 0.01 C Shift Assignments>> C :: 177.0047(D) CA :: 60.303685(D) CB :: 41.403685(D) 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 :: 8.58219(D) 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 :: 118.69589(D) Ave N Shift Values>> N :: 121.46(4.28) 1.R62 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.24 K 0.2 Q 0.17 H 0.13 R 0.12 W 0.06 E 0.03 C Shift Assignments>> C :: 172.79007(D) CA :: 53.49191(D) CB :: 32.858035(D) 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 :: 9.15057(D) 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 :: 129.71002(D) 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.V63 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 V 0.25 K 0.1 Q 0.09 E 0.04 I 0.03 W 0.03 R 0.02 H 0.01 Y 0.01 HN Overlap>> 1.I26 1.I26 C Shift Assignments>> C :: 174.12204(D) CA :: 60.335865(D) CB :: 34.13998(D) 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 :: 8.88368(D) 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 :: 123.78115(D) Ave N Shift Values>> N :: 121.14(4.54) 1.Y64 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.27 C 0.26 Y 0.18 F 0.11 I 0.09 K 0.02 N 0.01 C Shift Assignments>> C :: 175.16829(D) CA :: 57.938265(D) CB :: 36.85164(D) 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 :: 8.64125(D) 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 :: 125.37216(D) Ave N Shift Values>> N :: 120.52(4.2) 1.A65 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.59 L 0.27 C 0.12 C Shift Assignments>> C :: 176.7209(D) CA :: 50.55681(D) CB :: 22.369575(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.2979(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 132.20177(D) Ave N Shift Values>> N :: 123.23(3.54) 1.S66 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> S 0.98 T 0.01 HN Overlap>> 1.T51 1.T51 C Shift Assignments>> C :: 173.2656(D) CA :: 58.15221(D) CB :: 65.224695(D) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.94691(D) 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 :: 118.84574(D) Ave N Shift Values>> N :: 116.28(3.52) 1.T67 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.63835(D) CA :: 62.153705(D) CB :: 71.070725(D) 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 :: 8.53809(D) 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 :: 121.56732(D) Ave N Shift Values>> N :: 115.42(4.75) 1.G68 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.83 C 0.07 L 0.04 A 0.01 P 0.01 C Shift Assignments>> C :: 174.90667(D) CA :: 47.29298(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.42805(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 118.34003(D) Ave N Shift Values>> N :: 109.67(3.87) 1.T69 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 174.54365(D) CA :: 61.15022(D) CB :: 68.53294(D) 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 :: 8.56302(D) 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 :: 115.51214(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T70 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 173.83093(D) CA :: 62.42472(D) CB :: 70.434145(D) 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 :: 8.35383(D) 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 :: 119.44164(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T71 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 172.78055(D) CA :: 61.743305(D) CB :: 70.60988(D) 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 :: 8.80941(D) 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 :: 126.10928(D) Ave N Shift Values>> N :: 115.42(4.75) 1.T72 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 171.2741(D) CA :: 62.091505(D) CB :: 70.958435(D) 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 :: 9.46726(D) 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 :: 125.24419(D) Ave N Shift Values>> N :: 115.42(4.75) 1.E73 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.36 Q 0.23 K 0.16 N 0.09 H 0.03 Y 0.03 R 0.02 W 0.01 F 0.01 C Shift Assignments>> C :: 173.31509(D) CA :: 53.785205(D) CB :: 34.98354(D) 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 :: 8.62119(D) 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 :: 128.74342(D) Ave N Shift Values>> N :: 120.67(3.48) 1.W74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> Q 0.28 K 0.23 C 0.22 R 0.07 H 0.07 W 0.04 E 0.02 V 0.01 C Shift Assignments>> C :: 176.34499(D) CA :: 55.466985(D) CB :: 33.599125(D) 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 :: 9.58223(D) HD1 :: 6.7444(D) HE1 :: 10.49096(D) 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 :: 129.54801(D) NE1 :: 128.09813(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.C75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.15 W 0.15 H 0.14 R 0.14 C 0.14 Q 0.12 K 0.08 I 0.01 V 0.01 C Shift Assignments>> C :: 173.29301(D) CA :: 57.453135(D) CB :: 30.087895(D) Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 10.22004(D) 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 :: 120.56761(D) Ave N Shift Values>> N :: 120.17(4.64) 1.W76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.16 Q 0.16 C 0.12 W 0.12 H 0.12 E 0.12 R 0.09 L 0.04 I 0.03 C Shift Assignments>> C :: 175.82869(D) CA :: 56.89829(D) CB :: 28.547545(D) 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 :: 8.56784(D) HD1 :: 6.3612(D) HE1 :: 10.23087(D) 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 :: 123.67257(D) NE1 :: 128.68263(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.D77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> L 0.31 D 0.25 R 0.16 G 0.07 K 0.05 C 0.04 N 0.04 F 0.03 Y 0.01 C Shift Assignments>> CA :: 52.31422(D) CB :: 42.88606(D) 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 :: 8.35946(D) 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 :: 126.61417(D) Ave N Shift Values>> N :: 120.65(3.86) 1.G78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 174.08013(D) CA :: 45.75251(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.N79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.6 D 0.31 C 0.08 C Shift Assignments>> CA :: 52.49344(D) CB :: 39.34647(D) CG :: 177.6851(D) 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 :: 7.80893(D) HD21 :: 6.64411(D) HD22 :: 7.31908(D) 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 :: 118.21232(D) ND2 :: 112.186065(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.3 L 0.29 R 0.24 C 0.04 F 0.04 D 0.03 Y 0.02 C Shift Assignments>> C :: 172.5603(D) CA :: 44.1047(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.W81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> E 0.16 W 0.15 R 0.15 H 0.15 C 0.14 Q 0.12 K 0.07 I 0.01 V 0.01 C Shift Assignments>> C :: 178.22149(D) CA :: 57.331935(D) CB :: 30.281535(D) 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 :: 8.6379(D) HD1 :: 7.4228(D) HE1 :: 11.54994(D) 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 :: 121.10772(D) NE1 :: 132.30814(D) Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.T82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 173.5285(D) CA :: 60.149345(D) CB :: 71.97981(D) 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 :: 9.67177(D) 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 :: 116.45059(D) Ave N Shift Values>> N :: 115.42(4.75) 1.K83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.21 K 0.21 R 0.12 Q 0.11 H 0.1 W 0.09 E 0.07 V 0.04 C Shift Assignments>> C :: 178.2132(D) CA :: 57.5305(D) CB :: 32.5921(D) 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 :: 8.84498(D) 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 :: 125.33146(D) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G84 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> G 0.42 L 0.26 R 0.17 C 0.04 F 0.03 D 0.03 Y 0.01 C Shift Assignments>> C :: 174.65129(D) CA :: 44.3324(D) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.07613(D) Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.52821(D) Ave N Shift Values>> N :: 109.67(3.87) 1.A85 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.96 C 0.02 C Shift Assignments>> C :: 177.18411(D) CA :: 52.64015(D) CB :: 19.3836(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.56841(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.99751(D) Ave N Shift Values>> N :: 123.23(3.54) 1.Y86 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> I 0.42 F 0.21 Y 0.19 C 0.15 C Shift Assignments>> C :: 174.96926(D) CA :: 61.5784(D) CB :: 40.0126(D) 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 :: 7.34429(D) 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 :: 119.17454(D) Ave N Shift Values>> N :: 120.52(4.2) 1.T87 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Anomalous N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 172.89777(D) CA :: 58.621235(D) CB :: 72.471175(D) 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 :: 5.37357(A) 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 :: 115.32226(D) Ave N Shift Values>> N :: 115.42(4.75) 1.A88 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> A 0.86 L 0.07 C 0.04 C Shift Assignments>> C :: 176.4602(D) CA :: 52.898825(D) CB :: 20.641365(D) Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.36721(D) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.97665(D) Ave N Shift Values>> N :: 123.23(3.54) 1.T89 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> T 0.99 C Shift Assignments>> C :: 172.99819(D) CA :: 60.706685(D) CB :: 70.52023(D) 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 :: 7.65044(D) 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 :: 109.2953(D) Ave N Shift Values>> N :: 115.42(4.75) 1.N90 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> D 0.54 N 0.26 C 0.18 C Shift Assignments>> CA :: 55.25209(D) CB :: 39.98741(D) CG :: 178.3143(D) 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 :: 8.07561(D) HD21 :: 6.88305(D) HD22 :: 7.49754(D) 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 :: 125.27983(D) ND2 :: 112.957965(D) Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 8846.FUC1 Overall Status: Residue type FUC not supported. ########################################################################### Overall Results: #Consistent: 1 #Clerical: 86 #Suspicious: 2 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 88 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 90 #Suspicious: 0 C Shift Results: #Consistent: 0 #Duplicate: 253 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 H Shift Results: #Consistent: 0 #Duplicate: 109 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 N Shift Results: #Consistent: 0 #Duplicate: 96 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S2 C = 174.21405(D), Expected = 174.62, Std = 1.7200, ChiSquare = 8.1342e-01 1.S2 CA = 58.29677(D), Expected = 58.72, Std = 2.0700, ChiSquare = 8.3799e-01 1.S2 CB = 65.52233(D), Expected = 63.80, Std = 1.4800, ChiSquare = 2.4453e-01 1.V3 C = 173.57258(D), Expected = 175.62, Std = 1.9000, ChiSquare = 2.8122e-01 1.V3 CA = 61.874085(D), Expected = 62.49, Std = 2.8600, ChiSquare = 8.2949e-01 1.V3 CB = 32.624265(D), Expected = 32.73, Std = 1.7900, ChiSquare = 9.5290e-01 1.V3 H = 7.93119(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.9228e-01 1.V3 N = 115.84733(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.4370e-01 1.Q4 C = 175.39242(D), Expected = 176.31, Std = 1.9500, ChiSquare = 6.3796e-01 1.Q4 CA = 54.76612(D), Expected = 56.57, Std = 2.1400, ChiSquare = 3.9927e-01 1.Q4 CB = 31.25939(D), Expected = 29.19, Std = 1.8200, ChiSquare = 2.5553e-01 1.Q4 CG = 33.6961(D), Expected = 33.76, Std = 1.1100, ChiSquare = 9.5409e-01 1.Q4 CD = 179.0547(D), Expected = 179.69, Std = 1.2900, ChiSquare = 6.2238e-01 1.Q4 H = 7.57851(D), Expected = 8.22, Std = 0.5900, ChiSquare = 2.7692e-01 1.Q4 HE21 = 6.96512(D), Expected = 7.24, Std = 0.4500, ChiSquare = 5.4130e-01 1.Q4 HE22 = 7.56873(D), Expected = 7.02, Std = 0.4400, ChiSquare = 2.1236e-01 1.Q4 N = 120.42966(D), Expected = 119.89, Std = 3.6000, ChiSquare = 8.8084e-01 1.Q4 NE2 = 111.42749(D), Expected = 111.87, Std = 1.7200, ChiSquare = 7.9697e-01 1.T5 C = 174.05261(D), Expected = 174.54, Std = 1.7600, ChiSquare = 7.8184e-01 1.T5 CA = 59.4177(D), Expected = 62.22, Std = 2.5900, ChiSquare = 2.7927e-01 1.T5 CB = 73.670505(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.5628e-02 1.T5 H = 8.08145(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.9816e-01 1.T5 N = 112.06967(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.8060e-01 1.A6 C = 174.17316(D), Expected = 177.74, Std = 2.1300, ChiSquare = 9.4018e-02 1.A6 CA = 51.791015(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.9568e-01 1.A6 CB = 24.46949(D), Expected = 19.01, Std = 1.8300, ChiSquare = 2.8513e-03 1.A6 H = 8.85983(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.7146e-01 1.A6 N = 121.10028(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.4743e-01 1.A7 C = 175.90805(D), Expected = 177.74, Std = 2.1300, ChiSquare = 3.8975e-01 1.A7 CA = 51.092(D), Expected = 53.14, Std = 1.9800, ChiSquare = 3.0098e-01 1.A7 CB = 23.664615(D), Expected = 19.01, Std = 1.8300, ChiSquare = 1.0975e-02 1.A7 H = 8.97037(D), Expected = 8.20, Std = 0.6000, ChiSquare = 1.9916e-01 1.A7 N = 123.26726(D), Expected = 123.23, Std = 3.5400, ChiSquare = 9.9160e-01 1.T8 C = 170.24827(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.4749e-02 1.T8 CA = 60.4863(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.0325e-01 1.T8 CB = 70.27394(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.3860e-01 1.T8 H = 8.94055(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.5851e-01 1.T8 N = 114.37601(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.2604e-01 1.S9 C = 173.67477(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.8263e-01 1.S9 CA = 57.410885(D), Expected = 58.72, Std = 2.0700, ChiSquare = 5.2711e-01 1.S9 CB = 67.55487(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.1178e-02 1.S9 H = 8.21(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.0556e-01 1.S9 N = 117.26074(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.8054e-01 1.W10 C = 174.94861(D), Expected = 176.12, Std = 2.0100, ChiSquare = 5.6004e-01 1.W10 CA = 57.573135(D), Expected = 57.66, Std = 2.5800, ChiSquare = 9.7314e-01 1.W10 CB = 32.242705(D), Expected = 30.01, Std = 2.0100, ChiSquare = 2.6666e-01 1.W10 H = 8.42879(D), Expected = 8.29, Std = 0.7900, ChiSquare = 8.6054e-01 1.W10 HD1 = 7.0294(D), Expected = 7.14, Std = 0.3600, ChiSquare = 7.5867e-01 1.W10 HE1 = 10.08349(D), Expected = 10.08, Std = 0.6600, ChiSquare = 9.9578e-01 1.W10 N = 116.14275(D), Expected = 121.68, Std = 4.1800, ChiSquare = 1.8527e-01 1.W10 NE1 = 129.53141(D), Expected = 129.32, Std = 2.1100, ChiSquare = 9.2019e-01 1.G11 C = 173.43268(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.1606e-01 1.G11 CA = 44.714805(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.3548e-01 1.G11 H = 8.89282(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.8656e-01 1.G11 N = 106.17737(D), Expected = 109.67, Std = 3.8700, ChiSquare = 3.6680e-01 1.T12 C = 175.39653(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.2650e-01 1.T12 CA = 61.382625(D), Expected = 62.22, Std = 2.5900, ChiSquare = 7.4646e-01 1.T12 CB = 69.80408(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.6375e-01 1.T12 H = 8.17528(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.1686e-01 1.T12 N = 105.31212(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.3339e-02 1.V13 CA = 67.94362(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.6539e-02 1.V13 CB = 29.8551(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.0825e-01 1.V13 H = 7.97454(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.3776e-01 1.V13 N = 123.84628(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.5111e-01 1.P14 C = 174.92091(D), Expected = 176.75, Std = 1.5100, ChiSquare = 2.2577e-01 1.P14 CA = 62.35426(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.2092e-01 1.P14 CB = 32.65594(D), Expected = 31.85, Std = 1.1800, ChiSquare = 4.9461e-01 1.S15 C = 173.35345(D), Expected = 174.62, Std = 1.7200, ChiSquare = 4.6151e-01 1.S15 CA = 58.88457(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.3663e-01 1.S15 CB = 64.218405(D), Expected = 63.80, Std = 1.4800, ChiSquare = 7.7740e-01 1.S15 H = 6.99107(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.8916e-02 1.S15 N = 109.9285(D), Expected = 116.28, Std = 3.5200, ChiSquare = 7.1168e-02 1.I16 C = 177.47192(D), Expected = 175.85, Std = 1.9200, ChiSquare = 3.9825e-01 1.I16 CA = 59.86008(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.1379e-01 1.I16 CB = 42.42191(D), Expected = 38.63, Std = 2.0200, ChiSquare = 6.0493e-02 1.I16 H = 8.73346(D), Expected = 8.28, Std = 0.6800, ChiSquare = 5.0487e-01 1.I16 N = 118.15506(D), Expected = 121.46, Std = 4.2800, ChiSquare = 4.4001e-01 1.R17 C = 173.84129(D), Expected = 176.41, Std = 2.0300, ChiSquare = 2.0574e-01 1.R17 CA = 53.78391(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.9612e-01 1.R17 CB = 34.260905(D), Expected = 30.70, Std = 1.8300, ChiSquare = 5.1673e-02 1.R17 H = 8.89865(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.8025e-01 1.R17 N = 128.38416(D), Expected = 120.80, Std = 3.6800, ChiSquare = 3.9311e-02 1.V18 C = 175.86866(D), Expected = 175.62, Std = 1.9000, ChiSquare = 8.9588e-01 1.V18 CA = 60.917615(D), Expected = 62.49, Std = 2.8600, ChiSquare = 5.8247e-01 1.V18 CB = 34.47362(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.3001e-01 1.V18 H = 8.67288(D), Expected = 8.29, Std = 0.6700, ChiSquare = 5.6769e-01 1.V18 N = 121.2155(D), Expected = 121.14, Std = 4.5400, ChiSquare = 9.8673e-01 1.Y19 C = 174.85991(D), Expected = 175.40, Std = 1.9900, ChiSquare = 7.8608e-01 1.Y19 CA = 56.96311(D), Expected = 58.13, Std = 2.5100, ChiSquare = 6.4201e-01 1.Y19 CB = 41.21625(D), Expected = 39.32, Std = 2.1600, ChiSquare = 3.8000e-01 1.Y19 H = 9.6945(D), Expected = 8.32, Std = 0.7300, ChiSquare = 5.9717e-02 1.Y19 N = 132.45551(D), Expected = 120.52, Std = 4.2000, ChiSquare = 4.4861e-03 1.T20 C = 172.8062(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.2457e-01 1.T20 CA = 61.68559(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.3653e-01 1.T20 CB = 70.968375(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.4741e-01 1.T20 H = 8.74473(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.1560e-01 1.T20 N = 117.44834(D), Expected = 115.42, Std = 4.7500, ChiSquare = 6.6937e-01 1.A21 C = 176.16504(D), Expected = 177.74, Std = 2.1300, ChiSquare = 4.5965e-01 1.A21 CA = 50.840035(D), Expected = 53.14, Std = 1.9800, ChiSquare = 2.4540e-01 1.A21 CB = 19.426635(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.1990e-01 1.A21 H = 9.49795(D), Expected = 8.20, Std = 0.6000, ChiSquare = 3.0522e-02 1.A21 N = 131.80864(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.5378e-02 1.N22 C = 175.25589(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.9371e-01 1.N22 CA = 52.518325(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.8682e-01 1.N22 CB = 41.1865(D), Expected = 38.69, Std = 1.6900, ChiSquare = 1.3962e-01 1.N22 H = 8.97177(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.1595e-01 1.N22 HD21 = 6.5192(D), Expected = 7.35, Std = 0.4800, ChiSquare = 8.3482e-02 1.N22 HD22 = 7.49105(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.7373e-01 1.N22 N = 121.88943(D), Expected = 118.93, Std = 4.0300, ChiSquare = 4.6274e-01 1.N22 ND2 = 109.940065(D), Expected = 112.75, Std = 2.2300, ChiSquare = 2.0765e-01 1.N23 C = 175.22322(D), Expected = 175.27, Std = 1.7900, ChiSquare = 9.7915e-01 1.N23 CA = 54.237555(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.1061e-01 1.N23 CB = 37.32662(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.1982e-01 1.N23 CG = 178.1672(D), Expected = 176.76, Std = 1.3800, ChiSquare = 3.0787e-01 1.N23 H = 9.27484(D), Expected = 8.34, Std = 0.6300, ChiSquare = 1.3784e-01 1.N23 HD21 = 6.73439(D), Expected = 7.35, Std = 0.4800, ChiSquare = 1.9966e-01 1.N23 HD22 = 7.49767(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.6543e-01 1.N23 N = 125.44937(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.0573e-01 1.N23 ND2 = 112.22004(D), Expected = 112.75, Std = 2.2300, ChiSquare = 8.1215e-01 1.G24 C = 175.33591(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.3554e-01 1.G24 CA = 45.8018(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.3599e-01 1.G24 H = 8.87119(D), Expected = 8.33, Std = 0.6500, ChiSquare = 4.0507e-01 1.G24 N = 104.10181(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.5020e-01 1.K25 C = 174.09504(D), Expected = 176.64, Std = 2.0000, ChiSquare = 2.0320e-01 1.K25 CA = 55.137655(D), Expected = 56.95, Std = 2.2000, ChiSquare = 4.1006e-01 1.K25 CB = 35.71808(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.9972e-02 1.K25 H = 7.79946(D), Expected = 8.19, Std = 0.6000, ChiSquare = 5.1511e-01 1.K25 N = 122.77949(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.4641e-01 1.I26 C = 175.48371(D), Expected = 175.85, Std = 1.9200, ChiSquare = 8.4870e-01 1.I26 CA = 59.463795(D), Expected = 61.61, Std = 2.6800, ChiSquare = 4.2323e-01 1.I26 CB = 39.378935(D), Expected = 38.63, Std = 2.0200, ChiSquare = 7.1082e-01 1.I26 H = 8.91209(D), Expected = 8.28, Std = 0.6800, ChiSquare = 3.5261e-01 1.I26 N = 123.78115(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.8759e-01 1.T27 C = 172.97246(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.7312e-01 1.T27 CA = 60.135375(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.2089e-01 1.T27 CB = 71.65985(D), Expected = 69.73, Std = 1.6300, ChiSquare = 2.3643e-01 1.T27 H = 8.22408(D), Expected = 8.24, Std = 0.6200, ChiSquare = 9.7951e-01 1.T27 N = 115.23835(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.6949e-01 1.E28 Typing: Suspicious 1.E28 C = 175.55111(D), Expected = 176.87, Std = 1.9500, ChiSquare = 4.9882e-01 1.E28 CA = 54.95534(D), Expected = 57.32, Std = 2.0900, ChiSquare = 2.5788e-01 1.E28 CB = 37.61927(S), Expected = 30.01, Std = 1.7200, ChiSquare = 9.6893e-06 1.E28 H = 8.78865(D), Expected = 8.33, Std = 0.5900, ChiSquare = 4.3694e-01 1.E28 N = 123.21587(D), Expected = 120.67, Std = 3.4800, ChiSquare = 4.6443e-01 1.R29 C = 175.50731(D), Expected = 176.41, Std = 2.0300, ChiSquare = 6.5655e-01 1.R29 CA = 52.841895(D), Expected = 56.77, Std = 2.3100, ChiSquare = 8.9041e-02 1.R29 CB = 33.50288(D), Expected = 30.70, Std = 1.8300, ChiSquare = 1.2561e-01 1.R29 H = 8.92626(D), Expected = 8.24, Std = 0.6100, ChiSquare = 2.6058e-01 1.R29 N = 127.49058(D), Expected = 120.80, Std = 3.6800, ChiSquare = 6.9050e-02 1.C30 C = 171.12347(D), Expected = 174.95, Std = 2.0700, ChiSquare = 6.4521e-02 1.C30 CA = 56.27487(D), Expected = 58.30, Std = 3.3300, ChiSquare = 5.4309e-01 1.C30 CB = 30.37623(D), Expected = 32.49, Std = 6.0100, ChiSquare = 7.2506e-01 1.C30 H = 9.21254(D), Expected = 8.39, Std = 0.6700, ChiSquare = 2.1957e-01 1.C30 N = 119.29813(D), Expected = 120.17, Std = 4.6400, ChiSquare = 8.5095e-01 1.W31 C = 175.02804(D), Expected = 176.12, Std = 2.0100, ChiSquare = 5.8695e-01 1.W31 CA = 56.39333(D), Expected = 57.66, Std = 2.5800, ChiSquare = 6.2346e-01 1.W31 CB = 30.13767(D), Expected = 30.01, Std = 2.0100, ChiSquare = 9.4935e-01 1.W31 H = 8.06896(D), Expected = 8.29, Std = 0.7900, ChiSquare = 7.7963e-01 1.W31 HD1 = 7.0553(D), Expected = 7.14, Std = 0.3600, ChiSquare = 8.1399e-01 1.W31 HE1 = 10.50403(D), Expected = 10.08, Std = 0.6600, ChiSquare = 5.2057e-01 1.W31 N = 122.06693(D), Expected = 121.68, Std = 4.1800, ChiSquare = 9.2625e-01 1.W31 NE1 = 130.35609(D), Expected = 129.32, Std = 2.1100, ChiSquare = 6.2340e-01 1.D32 CA = 52.92336(D), Expected = 54.69, Std = 2.0300, ChiSquare = 3.8416e-01 1.D32 CB = 42.8374(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.2694e-01 1.D32 H = 8.73307(D), Expected = 8.31, Std = 0.5800, ChiSquare = 4.6574e-01 1.D32 N = 126.68675(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.1784e-01 1.G33 C = 174.23477(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.4616e-01 1.G33 CA = 45.49908(D), Expected = 45.35, Std = 1.3400, ChiSquare = 9.1142e-01 1.K34 CA = 54.7232(D), Expected = 56.95, Std = 2.2000, ChiSquare = 3.1145e-01 1.K34 CB = 33.17958(D), Expected = 32.79, Std = 1.7800, ChiSquare = 8.2676e-01 1.K34 H = 7.45137(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.1830e-01 1.K34 N = 119.45455(D), Expected = 121.05, Std = 3.7700, ChiSquare = 6.7215e-01 1.G35 C = 173.64024(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.0273e-01 1.G35 CA = 44.24326(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.0885e-01 1.W36 C = 177.4324(D), Expected = 176.12, Std = 2.0100, ChiSquare = 5.1380e-01 1.W36 CA = 57.74826(D), Expected = 57.66, Std = 2.5800, ChiSquare = 9.7271e-01 1.W36 CB = 30.107175(D), Expected = 30.01, Std = 2.0100, ChiSquare = 9.6144e-01 1.W36 H = 8.81941(D), Expected = 8.29, Std = 0.7900, ChiSquare = 5.0277e-01 1.W36 HD1 = 7.2848(D), Expected = 7.14, Std = 0.3600, ChiSquare = 6.8752e-01 1.W36 HE1 = 11.3811(D), Expected = 10.08, Std = 0.6600, ChiSquare = 4.8682e-02 1.W36 N = 122.51691(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.4131e-01 1.W36 NE1 = 133.14686(D), Expected = 129.32, Std = 2.1100, ChiSquare = 6.9728e-02 1.Y37 C = 174.53456(D), Expected = 175.40, Std = 1.9900, ChiSquare = 6.6364e-01 1.Y37 CA = 56.12631(D), Expected = 58.13, Std = 2.5100, ChiSquare = 4.2471e-01 1.Y37 CB = 40.98296(D), Expected = 39.32, Std = 2.1600, ChiSquare = 4.4137e-01 1.Y37 H = 9.37433(D), Expected = 8.32, Std = 0.7300, ChiSquare = 1.4866e-01 1.Y37 N = 119.37148(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.8450e-01 1.T38 C = 174.77411(D), Expected = 174.54, Std = 1.7600, ChiSquare = 8.9418e-01 1.T38 CA = 64.31437(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.1872e-01 1.T38 CB = 69.110005(D), Expected = 69.73, Std = 1.6300, ChiSquare = 7.0367e-01 1.T38 H = 9.32761(D), Expected = 8.24, Std = 0.6200, ChiSquare = 7.9395e-02 1.T38 N = 121.70359(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.8588e-01 1.G39 C = 174.26817(D), Expected = 173.87, Std = 1.8800, ChiSquare = 8.3227e-01 1.G39 CA = 44.74098(D), Expected = 45.35, Std = 1.3400, ChiSquare = 6.4947e-01 1.G39 H = 8.67523(D), Expected = 8.33, Std = 0.6500, ChiSquare = 5.9533e-01 1.G39 N = 116.56343(D), Expected = 109.67, Std = 3.8700, ChiSquare = 7.4872e-02 1.A40 C = 178.62739(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.7696e-01 1.A40 CA = 53.32147(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.2698e-01 1.A40 CB = 19.34317(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.5554e-01 1.A40 H = 8.8818(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.5582e-01 1.A40 N = 121.18467(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.6341e-01 1.F41 C = 175.13826(D), Expected = 175.42, Std = 1.9900, ChiSquare = 8.8741e-01 1.F41 CA = 60.39473(D), Expected = 58.08, Std = 2.5700, ChiSquare = 3.6776e-01 1.F41 CB = 38.82568(D), Expected = 39.99, Std = 2.0900, ChiSquare = 5.7747e-01 1.F41 H = 7.67791(D), Expected = 8.36, Std = 0.7200, ChiSquare = 3.4346e-01 1.F41 N = 118.24225(D), Expected = 120.45, Std = 4.1800, ChiSquare = 5.9738e-01 1.N42 C = 173.4463(D), Expected = 175.27, Std = 1.7900, ChiSquare = 3.0829e-01 1.N42 CA = 52.873385(D), Expected = 53.54, Std = 1.8800, ChiSquare = 7.2290e-01 1.N42 CB = 39.482805(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.3899e-01 1.N42 CG = 177.2015(D), Expected = 176.76, Std = 1.3800, ChiSquare = 7.4902e-01 1.N42 H = 7.66763(D), Expected = 8.34, Std = 0.6300, ChiSquare = 2.8586e-01 1.N42 HD21 = 6.46166(D), Expected = 7.35, Std = 0.4800, ChiSquare = 6.4212e-02 1.N42 HD22 = 7.24072(D), Expected = 7.14, Std = 0.4900, ChiSquare = 8.3714e-01 1.N42 N = 128.69997(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.5338e-02 1.N42 ND2 = 110.81322(D), Expected = 112.75, Std = 2.2300, ChiSquare = 3.8511e-01 1.E43 CA = 52.22263(D), Expected = 57.32, Std = 2.0900, ChiSquare = 1.4731e-02 1.E43 CB = 30.4156(D), Expected = 30.01, Std = 1.7200, ChiSquare = 8.1358e-01 1.E43 H = 7.10871(D), Expected = 8.33, Std = 0.5900, ChiSquare = 3.8454e-02 1.E43 N = 120.87452(D), Expected = 120.67, Std = 3.4800, ChiSquare = 9.5314e-01 1.P44 C = 176.49412(D), Expected = 176.75, Std = 1.5100, ChiSquare = 8.6544e-01 1.P44 CA = 62.3796(D), Expected = 63.33, Std = 1.5200, ChiSquare = 5.3180e-01 1.P44 CB = 32.88373(D), Expected = 31.85, Std = 1.1800, ChiSquare = 3.8101e-01 1.G45 C = 170.13323(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.6851e-02 1.G45 CA = 46.220175(D), Expected = 45.35, Std = 1.3400, ChiSquare = 5.1609e-01 1.G45 H = 7.69448(D), Expected = 8.33, Std = 0.6500, ChiSquare = 3.2821e-01 1.G45 N = 107.63655(D), Expected = 109.67, Std = 3.8700, ChiSquare = 5.9928e-01 1.D46 C = 175.76441(D), Expected = 176.40, Std = 1.7500, ChiSquare = 7.1646e-01 1.D46 CA = 54.444675(D), Expected = 54.69, Std = 2.0300, ChiSquare = 9.0381e-01 1.D46 CB = 43.792695(D), Expected = 40.88, Std = 1.6200, ChiSquare = 7.2184e-02 1.D46 H = 8.51693(D), Expected = 8.31, Std = 0.5800, ChiSquare = 7.2126e-01 1.D46 N = 117.5248(D), Expected = 120.65, Std = 3.8600, ChiSquare = 4.1815e-01 1.N47 C = 172.75595(D), Expected = 175.27, Std = 1.7900, ChiSquare = 1.6017e-01 1.N47 CA = 52.65172(D), Expected = 53.54, Std = 1.8800, ChiSquare = 6.3658e-01 1.N47 CB = 44.573305(S), Expected = 38.69, Std = 1.6900, ChiSquare = 4.9909e-04 1.N47 H = 7.88092(D), Expected = 8.34, Std = 0.6300, ChiSquare = 4.6619e-01 1.N47 HD21 = 7.75914(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.9401e-01 1.N47 HD22 = 8.03944(D), Expected = 7.14, Std = 0.4900, ChiSquare = 6.6418e-02 1.N47 N = 116.68126(D), Expected = 118.93, Std = 4.0300, ChiSquare = 5.7684e-01 1.N47 ND2 = 114.82641(D), Expected = 112.75, Std = 2.2300, ChiSquare = 3.5179e-01 1.V48 C = 172.81095(D), Expected = 175.62, Std = 1.9000, ChiSquare = 1.3929e-01 1.V48 CA = 59.179385(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.4704e-01 1.V48 CB = 36.543995(D), Expected = 32.73, Std = 1.7900, ChiSquare = 3.3112e-02 1.V48 H = 9.9291(D), Expected = 8.29, Std = 0.6700, ChiSquare = 1.4428e-02 1.V48 N = 125.33905(D), Expected = 121.14, Std = 4.5400, ChiSquare = 3.5502e-01 1.S49 C = 172.07294(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.3865e-01 1.S49 CA = 58.594695(D), Expected = 58.72, Std = 2.0700, ChiSquare = 9.5173e-01 1.S49 CB = 67.3212(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.7351e-02 1.S49 H = 8.36766(D), Expected = 8.28, Std = 0.5900, ChiSquare = 8.8189e-01 1.S49 N = 121.49303(D), Expected = 116.28, Std = 3.5200, ChiSquare = 1.3861e-01 1.V50 C = 172.40681(D), Expected = 175.62, Std = 1.9000, ChiSquare = 9.0808e-02 1.V50 CA = 59.276205(D), Expected = 62.49, Std = 2.8600, ChiSquare = 2.6114e-01 1.V50 CB = 35.067515(D), Expected = 32.73, Std = 1.7900, ChiSquare = 1.9160e-01 1.V50 H = 8.53703(D), Expected = 8.29, Std = 0.6700, ChiSquare = 7.1235e-01 1.V50 N = 116.0197(D), Expected = 121.14, Std = 4.5400, ChiSquare = 2.5940e-01 1.T51 C = 170.10452(D), Expected = 174.54, Std = 1.7600, ChiSquare = 1.1730e-02 1.T51 CA = 61.0998(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.6537e-01 1.T51 CB = 69.93039(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.0216e-01 1.T51 H = 8.90333(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.8467e-01 1.T51 N = 118.79871(D), Expected = 115.42, Std = 4.7500, ChiSquare = 4.7689e-01 1.S52 C = 171.9728(D), Expected = 174.62, Std = 1.7200, ChiSquare = 1.2379e-01 1.S52 CA = 57.824025(D), Expected = 58.72, Std = 2.0700, ChiSquare = 6.6513e-01 1.S52 CB = 67.43951(D), Expected = 63.80, Std = 1.4800, ChiSquare = 1.3927e-02 1.S52 H = 8.29812(D), Expected = 8.28, Std = 0.5900, ChiSquare = 9.7550e-01 1.S52 N = 118.69798(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.9213e-01 1.W53 C = 172.09877(D), Expected = 176.12, Std = 2.0100, ChiSquare = 4.5434e-02 1.W53 CA = 57.788535(D), Expected = 57.66, Std = 2.5800, ChiSquare = 9.6027e-01 1.W53 CB = 31.84097(D), Expected = 30.01, Std = 2.0100, ChiSquare = 3.6233e-01 1.W53 H = 8.65596(D), Expected = 8.29, Std = 0.7900, ChiSquare = 6.4319e-01 1.W53 HD1 = 6.6348(D), Expected = 7.14, Std = 0.3600, ChiSquare = 1.6052e-01 1.W53 HE1 = 9.55135(D), Expected = 10.08, Std = 0.6600, ChiSquare = 4.2314e-01 1.W53 N = 118.79727(D), Expected = 121.68, Std = 4.1800, ChiSquare = 4.9042e-01 1.W53 NE1 = 128.45917(D), Expected = 129.32, Std = 2.1100, ChiSquare = 6.8329e-01 1.L54 C = 178.29891(D), Expected = 176.99, Std = 1.9800, ChiSquare = 5.0857e-01 1.L54 CA = 53.548605(D), Expected = 55.62, Std = 2.1300, ChiSquare = 3.3081e-01 1.L54 CB = 45.479(D), Expected = 42.31, Std = 1.8800, ChiSquare = 9.1866e-02 1.L54 H = 8.49655(D), Expected = 8.23, Std = 0.6500, ChiSquare = 6.8175e-01 1.L54 N = 121.99962(D), Expected = 121.86, Std = 3.9000, ChiSquare = 9.7144e-01 1.V55 C = 177.34838(D), Expected = 175.62, Std = 1.9000, ChiSquare = 3.6299e-01 1.V55 CA = 62.39163(D), Expected = 62.49, Std = 2.8600, ChiSquare = 9.7256e-01 1.V55 CB = 32.375575(D), Expected = 32.73, Std = 1.7900, ChiSquare = 8.4304e-01 1.V55 H = 8.60538(D), Expected = 8.29, Std = 0.6700, ChiSquare = 6.3784e-01 1.V55 N = 122.6829(D), Expected = 121.14, Std = 4.5400, ChiSquare = 7.3397e-01 1.G56 C = 174.43538(D), Expected = 173.87, Std = 1.8800, ChiSquare = 7.6362e-01 1.G56 CA = 47.33003(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.3951e-01 1.G56 H = 9.15727(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.0312e-01 1.G56 N = 119.13258(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.4481e-02 1.S57 C = 173.53321(D), Expected = 174.62, Std = 1.7200, ChiSquare = 5.2748e-01 1.S57 CA = 58.1053(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.6650e-01 1.S57 CB = 64.059545(D), Expected = 63.80, Std = 1.4800, ChiSquare = 8.6079e-01 1.S57 H = 8.90995(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.8565e-01 1.S57 N = 122.19101(D), Expected = 116.28, Std = 3.5200, ChiSquare = 9.3101e-02 1.A58 C = 175.12739(D), Expected = 177.74, Std = 2.1300, ChiSquare = 2.1998e-01 1.A58 CA = 51.78848(D), Expected = 53.14, Std = 1.9800, ChiSquare = 4.9487e-01 1.A58 CB = 20.10576(D), Expected = 19.01, Std = 1.8300, ChiSquare = 5.4932e-01 1.A58 H = 8.13438(D), Expected = 8.20, Std = 0.6000, ChiSquare = 9.1291e-01 1.A58 N = 127.14446(D), Expected = 123.23, Std = 3.5400, ChiSquare = 2.6882e-01 1.I59 C = 172.48002(D), Expected = 175.85, Std = 1.9200, ChiSquare = 7.9226e-02 1.I59 CA = 56.442385(D), Expected = 61.61, Std = 2.6800, ChiSquare = 5.3829e-02 1.I59 CB = 39.89359(D), Expected = 38.63, Std = 2.0200, ChiSquare = 5.3162e-01 1.I59 H = 7.56348(D), Expected = 8.28, Std = 0.6800, ChiSquare = 2.9202e-01 1.I59 N = 123.68598(D), Expected = 121.46, Std = 4.2800, ChiSquare = 6.0300e-01 1.H60 C = 172.75794(D), Expected = 175.25, Std = 1.9700, ChiSquare = 2.0587e-01 1.H60 CA = 53.01019(D), Expected = 56.52, Std = 2.3100, ChiSquare = 1.2866e-01 1.H60 CB = 30.02067(D), Expected = 30.24, Std = 2.0700, ChiSquare = 9.1562e-01 1.H60 H = 7.63426(D), Expected = 8.24, Std = 0.6800, ChiSquare = 3.7304e-01 1.H60 N = 123.17101(D), Expected = 119.69, Std = 4.0000, ChiSquare = 3.8416e-01 1.I61 C = 177.0047(D), Expected = 175.85, Std = 1.9200, ChiSquare = 5.4757e-01 1.I61 CA = 60.303685(D), Expected = 61.61, Std = 2.6800, ChiSquare = 6.2595e-01 1.I61 CB = 41.403685(D), Expected = 38.63, Std = 2.0200, ChiSquare = 1.6972e-01 1.I61 H = 8.58219(D), Expected = 8.28, Std = 0.6800, ChiSquare = 6.5676e-01 1.I61 N = 118.69589(D), Expected = 121.46, Std = 4.2800, ChiSquare = 5.1840e-01 1.R62 C = 172.79007(D), Expected = 176.41, Std = 2.0300, ChiSquare = 7.4551e-02 1.R62 CA = 53.49191(D), Expected = 56.77, Std = 2.3100, ChiSquare = 1.5587e-01 1.R62 CB = 32.858035(D), Expected = 30.70, Std = 1.8300, ChiSquare = 2.3830e-01 1.R62 H = 9.15057(D), Expected = 8.24, Std = 0.6100, ChiSquare = 1.3551e-01 1.R62 N = 129.71002(D), Expected = 120.80, Std = 3.6800, ChiSquare = 1.5469e-02 1.V63 C = 174.12204(D), Expected = 175.62, Std = 1.9000, ChiSquare = 4.3046e-01 1.V63 CA = 60.335865(D), Expected = 62.49, Std = 2.8600, ChiSquare = 4.5133e-01 1.V63 CB = 34.13998(D), Expected = 32.73, Std = 1.7900, ChiSquare = 4.3087e-01 1.V63 H = 8.88368(D), Expected = 8.29, Std = 0.6700, ChiSquare = 3.7557e-01 1.V63 N = 123.78115(D), Expected = 121.14, Std = 4.5400, ChiSquare = 5.6073e-01 1.Y64 C = 175.16829(D), Expected = 175.40, Std = 1.9900, ChiSquare = 9.0731e-01 1.Y64 CA = 57.938265(D), Expected = 58.13, Std = 2.5100, ChiSquare = 9.3911e-01 1.Y64 CB = 36.85164(D), Expected = 39.32, Std = 2.1600, ChiSquare = 2.5314e-01 1.Y64 H = 8.64125(D), Expected = 8.32, Std = 0.7300, ChiSquare = 6.5989e-01 1.Y64 N = 125.37216(D), Expected = 120.52, Std = 4.2000, ChiSquare = 2.4798e-01 1.A65 C = 176.7209(D), Expected = 177.74, Std = 2.1300, ChiSquare = 6.3233e-01 1.A65 CA = 50.55681(D), Expected = 53.14, Std = 1.9800, ChiSquare = 1.9201e-01 1.A65 CB = 22.369575(D), Expected = 19.01, Std = 1.8300, ChiSquare = 6.6382e-02 1.A65 H = 9.2979(D), Expected = 8.20, Std = 0.6000, ChiSquare = 6.7275e-02 1.A65 N = 132.20177(D), Expected = 123.23, Std = 3.5400, ChiSquare = 1.1264e-02 1.S66 C = 173.2656(D), Expected = 174.62, Std = 1.7200, ChiSquare = 4.3102e-01 1.S66 CA = 58.15221(D), Expected = 58.72, Std = 2.0700, ChiSquare = 7.8386e-01 1.S66 CB = 65.224695(D), Expected = 63.80, Std = 1.4800, ChiSquare = 3.3573e-01 1.S66 H = 8.94691(D), Expected = 8.28, Std = 0.5900, ChiSquare = 2.5833e-01 1.S66 N = 118.84574(D), Expected = 116.28, Std = 3.5200, ChiSquare = 4.6606e-01 1.T67 C = 174.63835(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.5544e-01 1.T67 CA = 62.153705(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.7958e-01 1.T67 CB = 71.070725(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.1078e-01 1.T67 H = 8.53809(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.3067e-01 1.T67 N = 121.56732(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.9561e-01 1.G68 C = 174.90667(D), Expected = 173.87, Std = 1.8800, ChiSquare = 5.8135e-01 1.G68 CA = 47.29298(D), Expected = 45.35, Std = 1.3400, ChiSquare = 1.4706e-01 1.G68 H = 9.42805(D), Expected = 8.33, Std = 0.6500, ChiSquare = 9.1160e-02 1.G68 N = 118.34003(D), Expected = 109.67, Std = 3.8700, ChiSquare = 2.5070e-02 1.T69 C = 174.54365(D), Expected = 174.54, Std = 1.7600, ChiSquare = 9.9835e-01 1.T69 CA = 61.15022(D), Expected = 62.22, Std = 2.5900, ChiSquare = 6.7958e-01 1.T69 CB = 68.53294(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.6271e-01 1.T69 H = 8.56302(D), Expected = 8.24, Std = 0.6200, ChiSquare = 6.0237e-01 1.T69 N = 115.51214(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.8452e-01 1.T70 C = 173.83093(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.8704e-01 1.T70 CA = 62.42472(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.3700e-01 1.T70 CB = 70.434145(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.6575e-01 1.T70 H = 8.35383(D), Expected = 8.24, Std = 0.6200, ChiSquare = 8.5433e-01 1.T70 N = 119.44164(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.9718e-01 1.T71 C = 172.78055(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.1746e-01 1.T71 CA = 61.743305(D), Expected = 62.22, Std = 2.5900, ChiSquare = 8.5397e-01 1.T71 CB = 70.60988(D), Expected = 69.73, Std = 1.6300, ChiSquare = 5.8933e-01 1.T71 H = 8.80941(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.5841e-01 1.T71 N = 126.10928(D), Expected = 115.42, Std = 4.7500, ChiSquare = 2.4425e-02 1.T72 C = 171.2741(D), Expected = 174.54, Std = 1.7600, ChiSquare = 6.3507e-02 1.T72 CA = 62.091505(D), Expected = 62.22, Std = 2.5900, ChiSquare = 9.6043e-01 1.T72 CB = 70.958435(D), Expected = 69.73, Std = 1.6300, ChiSquare = 4.5106e-01 1.T72 H = 9.46726(D), Expected = 8.24, Std = 0.6200, ChiSquare = 4.7765e-02 1.T72 N = 125.24419(D), Expected = 115.42, Std = 4.7500, ChiSquare = 3.8616e-02 1.E73 C = 173.31509(D), Expected = 176.87, Std = 1.9500, ChiSquare = 6.8299e-02 1.E73 CA = 53.785205(D), Expected = 57.32, Std = 2.0900, ChiSquare = 9.0782e-02 1.E73 CB = 34.98354(D), Expected = 30.01, Std = 1.7200, ChiSquare = 3.8329e-03 1.E73 H = 8.62119(D), Expected = 8.33, Std = 0.5900, ChiSquare = 6.2163e-01 1.E73 N = 128.74342(D), Expected = 120.67, Std = 3.4800, ChiSquare = 2.0344e-02 1.W74 C = 176.34499(D), Expected = 176.12, Std = 2.0100, ChiSquare = 9.1087e-01 1.W74 CA = 55.466985(D), Expected = 57.66, Std = 2.5800, ChiSquare = 3.9532e-01 1.W74 CB = 33.599125(D), Expected = 30.01, Std = 2.0100, ChiSquare = 7.4159e-02 1.W74 H = 9.58223(D), Expected = 8.29, Std = 0.7900, ChiSquare = 1.0190e-01 1.W74 HD1 = 6.7444(D), Expected = 7.14, Std = 0.3600, ChiSquare = 2.7182e-01 1.W74 HE1 = 10.49096(D), Expected = 10.08, Std = 0.6600, ChiSquare = 5.3350e-01 1.W74 N = 129.54801(D), Expected = 121.68, Std = 4.1800, ChiSquare = 5.9796e-02 1.W74 NE1 = 128.09813(D), Expected = 129.32, Std = 2.1100, ChiSquare = 5.6253e-01 1.C75 C = 173.29301(D), Expected = 174.95, Std = 2.0700, ChiSquare = 4.2343e-01 1.C75 CA = 57.453135(D), Expected = 58.30, Std = 3.3300, ChiSquare = 7.9925e-01 1.C75 CB = 30.087895(D), Expected = 32.49, Std = 6.0100, ChiSquare = 6.8939e-01 1.C75 H = 10.22004(D), Expected = 8.39, Std = 0.6700, ChiSquare = 6.3065e-03 1.C75 N = 120.56761(D), Expected = 120.17, Std = 4.6400, ChiSquare = 9.3171e-01 1.W76 C = 175.82869(D), Expected = 176.12, Std = 2.0100, ChiSquare = 8.8477e-01 1.W76 CA = 56.89829(D), Expected = 57.66, Std = 2.5800, ChiSquare = 7.6781e-01 1.W76 CB = 28.547545(D), Expected = 30.01, Std = 2.0100, ChiSquare = 4.6687e-01 1.W76 H = 8.56784(D), Expected = 8.29, Std = 0.7900, ChiSquare = 7.2507e-01 1.W76 HD1 = 6.3612(D), Expected = 7.14, Std = 0.3600, ChiSquare = 3.0516e-02 1.W76 HE1 = 10.23087(D), Expected = 10.08, Std = 0.6600, ChiSquare = 8.1919e-01 1.W76 N = 123.67257(D), Expected = 121.68, Std = 4.1800, ChiSquare = 6.3358e-01 1.W76 NE1 = 128.68263(D), Expected = 129.32, Std = 2.1100, ChiSquare = 7.6260e-01 1.D77 CA = 52.31422(D), Expected = 54.69, Std = 2.0300, ChiSquare = 2.4187e-01 1.D77 CB = 42.88606(D), Expected = 40.88, Std = 1.6200, ChiSquare = 2.1560e-01 1.D77 H = 8.35946(D), Expected = 8.31, Std = 0.5800, ChiSquare = 9.3204e-01 1.D77 N = 126.61417(D), Expected = 120.65, Std = 3.8600, ChiSquare = 1.2232e-01 1.G78 C = 174.08013(D), Expected = 173.87, Std = 1.8800, ChiSquare = 9.1101e-01 1.G78 CA = 45.75251(D), Expected = 45.35, Std = 1.3400, ChiSquare = 7.6389e-01 1.N79 CA = 52.49344(D), Expected = 53.54, Std = 1.8800, ChiSquare = 5.7775e-01 1.N79 CB = 39.34647(D), Expected = 38.69, Std = 1.6900, ChiSquare = 6.9769e-01 1.N79 CG = 177.6851(D), Expected = 176.76, Std = 1.3800, ChiSquare = 5.0263e-01 1.N79 H = 7.80893(D), Expected = 8.34, Std = 0.6300, ChiSquare = 3.9925e-01 1.N79 HD21 = 6.64411(D), Expected = 7.35, Std = 0.4800, ChiSquare = 1.4140e-01 1.N79 HD22 = 7.31908(D), Expected = 7.14, Std = 0.4900, ChiSquare = 7.1476e-01 1.N79 N = 118.21232(D), Expected = 118.93, Std = 4.0300, ChiSquare = 8.5866e-01 1.N79 ND2 = 112.186065(D), Expected = 112.75, Std = 2.2300, ChiSquare = 8.0036e-01 1.G80 C = 172.5603(D), Expected = 173.87, Std = 1.8800, ChiSquare = 4.8602e-01 1.G80 CA = 44.1047(D), Expected = 45.35, Std = 1.3400, ChiSquare = 3.5272e-01 1.W81 C = 178.22149(D), Expected = 176.12, Std = 2.0100, ChiSquare = 2.9578e-01 1.W81 CA = 57.331935(D), Expected = 57.66, Std = 2.5800, ChiSquare = 8.9882e-01 1.W81 CB = 30.281535(D), Expected = 30.01, Std = 2.0100, ChiSquare = 8.9254e-01 1.W81 H = 8.6379(D), Expected = 8.29, Std = 0.7900, ChiSquare = 6.5966e-01 1.W81 HD1 = 7.4228(D), Expected = 7.14, Std = 0.3600, ChiSquare = 4.3213e-01 1.W81 HE1 = 11.54994(D), Expected = 10.08, Std = 0.6600, ChiSquare = 2.5935e-02 1.W81 N = 121.10772(D), Expected = 121.68, Std = 4.1800, ChiSquare = 8.9110e-01 1.W81 NE1 = 132.30814(D), Expected = 129.32, Std = 2.1100, ChiSquare = 1.5672e-01 1.T82 C = 173.5285(D), Expected = 174.54, Std = 1.7600, ChiSquare = 5.6548e-01 1.T82 CA = 60.149345(D), Expected = 62.22, Std = 2.5900, ChiSquare = 4.2401e-01 1.T82 CB = 71.97981(D), Expected = 69.73, Std = 1.6300, ChiSquare = 1.6751e-01 1.T82 H = 9.67177(D), Expected = 8.24, Std = 0.6200, ChiSquare = 2.0927e-02 1.T82 N = 116.45059(D), Expected = 115.42, Std = 4.7500, ChiSquare = 8.2823e-01 1.K83 C = 178.2132(D), Expected = 176.64, Std = 2.0000, ChiSquare = 4.3152e-01 1.K83 CA = 57.5305(D), Expected = 56.95, Std = 2.2000, ChiSquare = 7.9188e-01 1.K83 CB = 32.5921(D), Expected = 32.79, Std = 1.7800, ChiSquare = 9.1147e-01 1.K83 H = 8.84498(D), Expected = 8.19, Std = 0.6000, ChiSquare = 2.7499e-01 1.K83 N = 125.33146(D), Expected = 121.05, Std = 3.7700, ChiSquare = 2.5610e-01 1.G84 C = 174.65129(D), Expected = 173.87, Std = 1.8800, ChiSquare = 6.7772e-01 1.G84 CA = 44.3324(D), Expected = 45.35, Std = 1.3400, ChiSquare = 4.4761e-01 1.G84 H = 9.07613(D), Expected = 8.33, Std = 0.6500, ChiSquare = 2.5101e-01 1.G84 N = 115.52821(D), Expected = 109.67, Std = 3.8700, ChiSquare = 1.3009e-01 1.A85 C = 177.18411(D), Expected = 177.74, Std = 2.1300, ChiSquare = 7.9411e-01 1.A85 CA = 52.64015(D), Expected = 53.14, Std = 1.9800, ChiSquare = 8.0069e-01 1.A85 CB = 19.3836(D), Expected = 19.01, Std = 1.8300, ChiSquare = 8.3823e-01 1.A85 H = 8.56841(D), Expected = 8.20, Std = 0.6000, ChiSquare = 5.3920e-01 1.A85 N = 120.99751(D), Expected = 123.23, Std = 3.5400, ChiSquare = 5.2827e-01 1.Y86 C = 174.96926(D), Expected = 175.40, Std = 1.9900, ChiSquare = 8.2864e-01 1.Y86 CA = 61.5784(D), Expected = 58.13, Std = 2.5100, ChiSquare = 1.6948e-01 1.Y86 CB = 40.0126(D), Expected = 39.32, Std = 2.1600, ChiSquare = 7.4848e-01 1.Y86 H = 7.34429(D), Expected = 8.32, Std = 0.7300, ChiSquare = 1.8136e-01 1.Y86 N = 119.17454(D), Expected = 120.52, Std = 4.2000, ChiSquare = 7.4870e-01 1.T87 C = 172.89777(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.5078e-01 1.T87 CA = 58.621235(D), Expected = 62.22, Std = 2.5900, ChiSquare = 1.6469e-01 1.T87 CB = 72.471175(D), Expected = 69.73, Std = 1.6300, ChiSquare = 9.2627e-02 1.T87 H = 5.37357(A), Expected = 8.24, Std = 0.6200, ChiSquare = 3.7773e-06 1.T87 N = 115.32226(D), Expected = 115.42, Std = 4.7500, ChiSquare = 9.8358e-01 1.A88 C = 176.4602(D), Expected = 177.74, Std = 2.1300, ChiSquare = 5.4794e-01 1.A88 CA = 52.898825(D), Expected = 53.14, Std = 1.9800, ChiSquare = 9.0305e-01 1.A88 CB = 20.641365(D), Expected = 19.01, Std = 1.8300, ChiSquare = 3.7268e-01 1.A88 H = 8.36721(D), Expected = 8.20, Std = 0.6000, ChiSquare = 7.8049e-01 1.A88 N = 123.97665(D), Expected = 123.23, Std = 3.5400, ChiSquare = 8.3295e-01 1.T89 C = 172.99819(D), Expected = 174.54, Std = 1.7600, ChiSquare = 3.8101e-01 1.T89 CA = 60.706685(D), Expected = 62.22, Std = 2.5900, ChiSquare = 5.5902e-01 1.T89 CB = 70.52023(D), Expected = 69.73, Std = 1.6300, ChiSquare = 6.2782e-01 1.T89 H = 7.65044(D), Expected = 8.24, Std = 0.6200, ChiSquare = 3.4165e-01 1.T89 N = 109.2953(D), Expected = 115.42, Std = 4.7500, ChiSquare = 1.9726e-01 1.N90 CA = 55.25209(D), Expected = 53.54, Std = 1.8800, ChiSquare = 3.6246e-01 1.N90 CB = 39.98741(D), Expected = 38.69, Std = 1.6900, ChiSquare = 4.4267e-01 1.N90 CG = 178.3143(D), Expected = 176.76, Std = 1.3800, ChiSquare = 2.6004e-01 1.N90 H = 8.07561(D), Expected = 8.34, Std = 0.6300, ChiSquare = 6.7473e-01 1.N90 HD21 = 6.88305(D), Expected = 7.35, Std = 0.4800, ChiSquare = 3.3065e-01 1.N90 HD22 = 7.49754(D), Expected = 7.14, Std = 0.4900, ChiSquare = 4.6559e-01 1.N90 N = 125.27983(D), Expected = 118.93, Std = 4.0300, ChiSquare = 1.1511e-01 1.N90 ND2 = 112.957965(D), Expected = 112.75, Std = 2.2300, ChiSquare = 9.2570e-01