Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.X1 Overall Status: Residue type X not supported. 1.A2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.16 G 0.01 C Shift Assignments>> C :: 174.772 CA :: 49.679 CB :: 16.170 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.492 HA :: 4.725 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.510 Ave N Shift Values>> N :: 123.23(3.54) 1.X3 Overall Status: Residue type X not supported. 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.38 K 0.29 D 0.17 F 0.11 I 0.03 HN Overlap>> 3.G7 2.G8 3.G7 2.G8 C Shift Assignments>> C :: 171.038 CA :: 42.180 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.143 HA2 :: 3.902 HA3 :: 3.902 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.592 Ave N Shift Values>> N :: 109.67(3.87) 1.A5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.14 G 0.03 HN Overlap>> 2.A26 2.A26 C Shift Assignments>> C :: 174.910 CA :: 49.434 CB :: 16.265 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.117 HA :: 4.281 HB1 :: 1.337 HB2 :: 1.337 HB3 :: 1.337 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.691 Ave N Shift Values>> N :: 123.23(3.54) 1.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.31 K 0.21 Q 0.21 I 0.13 M 0.06 V 0.05 HN Overlap>> 3.F49 2.F49 3.F49 2.F49 C Shift Assignments>> C :: 173.051 CA :: 59.077 CB :: 29.745 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 :: 8.018 HA :: 4.083 HB :: 2.044 HG11 :: 0.909 HG12 :: 0.909 HG13 :: 0.909 HG21 :: 0.909 HG22 :: 0.909 HG23 :: 0.909 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 :: 119.404 Ave N Shift Values>> N :: 121.14(4.54) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.79 M 0.14 G 0.06 C Shift Assignments>> C :: 174.772 CA :: 49.299 CB :: 16.075 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.303 HA :: 4.379 HB1 :: 1.369 HB2 :: 1.369 HB3 :: 1.369 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.081 Ave N Shift Values>> N :: 123.23(3.54) 1.V8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.29 K 0.21 Q 0.2 I 0.16 V 0.05 M 0.05 HN Overlap>> 1.F49 1.F49 C Shift Assignments>> C :: 173.456 CA :: 59.267 CB :: 29.681 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 :: 8.098 HA :: 4.133 HG11 :: 0.925 HG12 :: 0.925 HG13 :: 0.925 HG21 :: 0.925 HG22 :: 0.925 HG23 :: 0.925 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 :: 119.825 Ave N Shift Values>> N :: 121.14(4.54) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.153 CA :: 55.185 CB :: 61.260 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.284 HA :: 4.692 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 :: 119.416 Ave N Shift Values>> N :: 116.28(3.52) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.12 G 0.09 HN Overlap>> 3.A10 3.A10 C Shift Assignments>> C :: 174.216 CA :: 49.110 CB :: 16.265 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.245 HA :: 4.675 HB1 :: 1.353 HB2 :: 1.353 HB3 :: 1.353 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.236 Ave N Shift Values>> N :: 123.23(3.54) 1.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.97 A 0.02 HN Overlap>> 1.A25 1.A25 C Shift Assignments>> C :: 172.646 CA :: 47.591 CB :: 15.221 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.177 HA :: 4.626 HB1 :: 1.337 HB2 :: 1.337 HB3 :: 1.337 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.878 Ave N Shift Values>> N :: 123.23(3.54) 1.X12 Overall Status: Residue type X not supported. 1.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 K 0.22 D 0.15 F 0.11 I 0.02 G 0.01 C Shift Assignments>> C :: 171.507 CA :: 42.491 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.476 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.636 Ave N Shift Values>> N :: 109.67(3.87) 1.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S21 1.S21 C Shift Assignments>> C :: 171.229 CA :: 55.308 CB :: 61.348 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.062 HA :: 4.675 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 :: 115.327 Ave N Shift Values>> N :: 116.28(3.52) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.12 G 0.09 C Shift Assignments>> C :: 174.216 CA :: 49.110 CB :: 16.265 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.246 HA :: 4.675 HB1 :: 1.287 HB2 :: 1.287 HB3 :: 1.287 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.750 Ave N Shift Values>> N :: 123.23(3.54) 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.14 G 0.03 C Shift Assignments>> C :: 174.823 CA :: 49.416 CB :: 16.207 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.218 HA :: 4.231 HB1 :: 1.369 HB2 :: 1.369 HB3 :: 1.369 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.577 Ave N Shift Values>> N :: 123.23(3.54) 1.X17 Overall Status: Residue type X not supported. 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.15 G 0.02 HN Overlap>> 1.A24 2.A10 1.A24 2.A10 C Shift Assignments>> C :: 174.924 CA :: 49.489 CB :: 16.170 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.344 HA :: 4.231 HB1 :: 1.419 HB2 :: 1.419 HB3 :: 1.419 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.506 Ave N Shift Values>> N :: 123.23(3.54) 1.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.15 G 0.02 C Shift Assignments>> C :: 175.633 CA :: 49.508 CB :: 16.168 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.298 HA :: 4.264 HB1 :: 1.402 HB2 :: 1.402 HB3 :: 1.402 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.720 Ave N Shift Values>> N :: 123.23(3.54) 1.G20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 K 0.23 D 0.15 F 0.11 I 0.02 G 0.01 HN Overlap>> 2.G25 2.G25 C Shift Assignments>> C :: 171.988 CA :: 42.465 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.319 HA2 :: 4.281 HA3 :: 4.281 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.342 Ave N Shift Values>> N :: 109.67(3.87) 1.S21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S14 1.S14 C Shift Assignments>> C :: 171.330 CA :: 55.280 CB :: 61.545 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.039 HA :: 4.675 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 :: 115.307 Ave N Shift Values>> N :: 116.28(3.52) 1.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.95 A 0.04 C Shift Assignments>> C :: 172.596 CA :: 47.686 CB :: 15.506 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.273 HA :: 4.675 HB1 :: 1.402 HB2 :: 1.402 HB3 :: 1.402 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.937 Ave N Shift Values>> N :: 123.23(3.54) 1.X23 Overall Status: Residue type X not supported. 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.79 M 0.14 G 0.06 HN Overlap>> 1.A18 1.A18 2.A10 2.A10 C Shift Assignments>> C :: 174.772 CA :: 49.299 CB :: 16.075 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.318 HA :: 4.231 HB1 :: 1.369 HB2 :: 1.369 HB3 :: 1.369 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.420 Ave N Shift Values>> N :: 123.23(3.54) 1.A25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.98 A 0.01 HN Overlap>> 1.A11 1.A11 2.A22 2.A22 C Shift Assignments>> C :: 172.950 CA :: 47.496 CB :: 14.936 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.236 HA :: 4.626 HB1 :: 1.304 HB2 :: 1.304 HB3 :: 1.304 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.849 Ave N Shift Values>> N :: 123.23(3.54) 1.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.15 G 0.02 HN Overlap>> 3.A12 2.A19 2.A14 3.A12 2.A19 2.A14 C Shift Assignments>> C :: 174.855 CA :: 49.508 CB :: 16.180 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.213 HA :: 4.231 HB1 :: 1.353 HB2 :: 1.353 HB3 :: 1.353 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.348 Ave N Shift Values>> N :: 123.23(3.54) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 Q 0.23 K 0.1 E 0.06 M 0.02 I 0.01 HN Overlap>> 3.E23 3.E23 C Shift Assignments>> C :: 173.659 CA :: 53.666 CB :: 27.372 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 :: 8.277 HA :: 4.264 HB2 :: 1.994 HB3 :: 2.192 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 :: 120.045 Ave N Shift Values>> N :: 120.67(3.48) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 Q 0.22 K 0.1 E 0.06 M 0.02 I 0.01 HN Overlap>> 3.L44 3.E38 2.D43 3.L44 3.E38 2.D43 C Shift Assignments>> CA :: 53.553 CB :: 27.338 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 :: 8.341 HA :: 4.248 HB2 :: 2.225 HB3 :: 2.225 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.590 Ave N Shift Values>> N :: 120.67(3.48) 1.K29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.36 M 0.28 E 0.21 K 0.11 HN Overlap>> 2.K30 2.K30 C Shift Assignments>> C :: 173.538 CA :: 53.287 CB :: 30.179 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 :: 8.370 HA :: 4.313 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 :: 123.520 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.39 M 0.25 E 0.22 K 0.1 HN Overlap>> 2.K30 2.A19 2.K30 2.A19 C Shift Assignments>> C :: 173.608 CA :: 53.381 CB :: 30.020 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 :: 8.351 HA :: 4.313 HB2 :: 1.781 HB3 :: 1.781 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 :: 123.377 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.X31 Overall Status: Residue type X not supported. 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 Q 0.25 K 0.12 E 0.07 M 0.02 I 0.01 HN Overlap>> 1.E39 1.E39 C Shift Assignments>> C :: 173.482 CA :: 53.714 CB :: 27.504 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 :: 8.267 HA :: 4.248 HB2 :: 2.192 HB3 :: 2.192 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.718 Ave N Shift Values>> N :: 120.67(3.48) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.44 E 0.22 M 0.21 K 0.07 L 0.03 C Shift Assignments>> C :: 173.538 CA :: 53.318 CB :: 29.587 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 :: 8.316 HA :: 4.281 HB2 :: 1.797 HB3 :: 1.797 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 :: 122.762 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.4 M 0.25 E 0.21 K 0.09 L 0.01 C Shift Assignments>> C :: 173.708 CA :: 53.211 CB :: 29.930 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 :: 8.331 HA :: 4.297 HB2 :: 1.764 HB3 :: 1.764 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 :: 123.848 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 Q 0.22 K 0.09 E 0.05 M 0.02 I 0.01 HN Overlap>> 3.E41 2.E38 2.E40 3.E41 2.E38 2.E40 C Shift Assignments>> C :: 173.755 CA :: 53.571 CB :: 27.277 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 :: 8.498 HA :: 4.248 HB2 :: 2.241 HB3 :: 2.241 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.619 Ave N Shift Values>> N :: 120.67(3.48) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 Q 0.22 K 0.09 E 0.05 M 0.02 I 0.01 HN Overlap>> 3.E39 3.L2 3.E27 2.E39 3.E39 3.L2 3.E27 2.E39 C Shift Assignments>> C :: 173.644 CA :: 53.643 CB :: 27.260 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 :: 8.437 HA :: 4.313 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.047 Ave N Shift Values>> N :: 120.67(3.48) 1.S37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.684 CA :: 55.321 CB :: 61.450 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.303 HA :: 4.610 HB2 :: 3.837 HB3 :: 3.837 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 :: 116.591 Ave N Shift Values>> N :: 116.28(3.52) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 Q 0.23 K 0.1 E 0.06 M 0.02 I 0.01 HN Overlap>> 1.D41 1.D41 C Shift Assignments>> C :: 173.612 CA :: 53.571 CB :: 27.372 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 :: 8.434 HA :: 4.330 HB2 :: 2.258 HB3 :: 2.258 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.919 Ave N Shift Values>> N :: 120.67(3.48) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 Q 0.23 K 0.11 E 0.06 M 0.02 I 0.01 HN Overlap>> 1.E32 1.E32 C Shift Assignments>> C :: 173.534 CA :: 53.553 CB :: 27.398 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 :: 8.368 HA :: 4.313 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.746 Ave N Shift Values>> N :: 120.67(3.48) 1.S40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.507 CA :: 55.029 CB :: 61.217 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.352 HA :: 4.544 HB2 :: 3.837 HB3 :: 3.837 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 :: 117.087 Ave N Shift Values>> N :: 116.28(3.52) 1.D41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.6 F 0.19 L 0.12 M 0.04 E 0.02 HN Overlap>> 1.E38 2.A20 1.E38 2.A20 C Shift Assignments>> CA :: 51.578 CB :: 38.383 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 :: 8.394 HA :: 4.642 HB2 :: 2.652 HB3 :: 2.652 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 :: 122.991 Ave N Shift Values>> N :: 120.65(3.86) 1.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.59 F 0.2 L 0.12 M 0.04 E 0.02 HN Overlap>> 1.D43 1.D43 3.E35 3.E35 C Shift Assignments>> CA :: 51.768 CB :: 38.383 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 :: 8.218 HA :: 4.560 HB2 :: 2.603 HB3 :: 2.603 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 :: 120.617 Ave N Shift Values>> N :: 120.65(3.86) 1.D43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.58 F 0.2 L 0.11 M 0.05 E 0.03 HN Overlap>> 1.D42 3.E35 1.D42 3.E35 C Shift Assignments>> C :: 174.216 CA :: 51.768 CB :: 38.288 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 :: 8.240 HA :: 4.577 HB2 :: 2.652 HB3 :: 2.652 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 :: 120.589 Ave N Shift Values>> N :: 120.65(3.86) 1.X44 Overall Status: Residue type X not supported. 1.G45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 K 0.17 D 0.15 F 0.11 G 0.03 I 0.02 HN Overlap>> 2.G7 2.G7 C Shift Assignments>> C :: 171.406 CA :: 42.753 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.298 HA2 :: 3.837 HA3 :: 3.837 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.841 Ave N Shift Values>> N :: 109.67(3.87) 1.F46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 M 0.25 F 0.09 K 0.07 Q 0.04 I 0.02 D 0.02 C Shift Assignments>> C :: 173.633 CA :: 54.900 CB :: 36.390 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 :: 8.008 HA :: 4.626 HB2 :: 3.096 HB3 :: 3.096 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.730 Ave N Shift Values>> N :: 120.45(4.18) 1.G47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 K 0.23 D 0.15 F 0.11 I 0.02 G 0.01 C Shift Assignments>> C :: 170.976 CA :: 42.477 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.339 HA2 :: 3.820 HA3 :: 3.820 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.629 Ave N Shift Values>> N :: 109.67(3.87) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.65 L 0.18 F 0.14 C Shift Assignments>> C :: 174.165 CA :: 52.269 CB :: 39.510 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.770 HA :: 4.231 HB2 :: 1.386 HB3 :: 1.386 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 :: 121.012 Ave N Shift Values>> N :: 121.86(3.9) 1.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 M 0.26 F 0.16 D 0.08 K 0.05 L 0.02 I 0.01 Q 0.01 HN Overlap>> 1.V8 1.V8 C Shift Assignments>> C :: 171.938 CA :: 53.687 CB :: 36.864 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 :: 8.131 HA :: 4.708 HB2 :: 3.294 HB3 :: 3.294 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.876 Ave N Shift Values>> N :: 120.45(4.18) 1.D50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.66 L 0.17 F 0.14 C Shift Assignments>> C :: 178.113 CA :: 52.052 CB :: 39.332 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 :: 7.799 HA :: 4.363 HB2 :: 2.570 HB3 :: 2.570 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 :: 126.537 Ave N Shift Values>> N :: 120.65(3.86) 2.L1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.62 F 0.18 L 0.12 M 0.03 E 0.01 HN Overlap>> 3.D43 3.D43 2.E37 2.E37 C Shift Assignments>> CA :: 51.513 CB :: 38.471 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 :: 8.327 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 :: 121.196 Ave N Shift Values>> N :: 121.86(3.9) 2.Q2 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.32 K 0.25 E 0.22 Q 0.16 V 0.02 C Shift Assignments>> CA :: 56.221 CB :: 31.457 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 :: 7.944 HA :: 4.259 HB2 :: 0.863(S) HB3 :: 0.863(S) Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.035 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.X3 Overall Status: Residue type X not supported. 2.X4 Overall Status: Residue type X not supported. 2.X5 Overall Status: Residue type X not supported. 2.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 55.747 CB :: 60.775 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.394 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 :: 116.290 Ave N Shift Values>> N :: 116.28(3.52) 2.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 K 0.23 D 0.15 F 0.11 I 0.02 G 0.01 HN Overlap>> 1.G45 3.G8 1.G45 3.G8 C Shift Assignments>> C :: 171.137 CA :: 42.440 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.334 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.741 Ave N Shift Values>> N :: 109.67(3.87) 2.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.41 K 0.26 D 0.16 F 0.11 I 0.02 HN Overlap>> 1.G4 3.G7 1.G4 3.G7 C Shift Assignments>> C :: 171.137 CA :: 42.273 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.206 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.568 Ave N Shift Values>> N :: 109.67(3.87) 2.V9 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> E 0.3 K 0.2 Q 0.2 I 0.15 V 0.06 M 0.06 HN Overlap>> 3.V19 3.V9 3.V19 3.V9 C Shift Assignments>> C :: 173.250 CA :: 59.257 CB :: 29.749 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 :: 7.971 HA :: 4.077 HB :: 0.912(S) 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 :: 119.054 Ave N Shift Values>> N :: 121.14(4.54) 2.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.14 G 0.03 HN Overlap>> 1.A18 1.A24 1.A18 1.A24 C Shift Assignments>> C :: 174.721 CA :: 49.462 CB :: 16.276 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.333 HA :: 4.677 HB1 :: 1.358 HB2 :: 1.358 HB3 :: 1.358 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.420 Ave N Shift Values>> N :: 123.23(3.54) 2.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 M 0.18 G 0.07 C Shift Assignments>> C :: 174.188 CA :: 49.390 CB :: 15.422 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.115 HA :: 4.687 HB1 :: 1.341 HB2 :: 1.341 HB3 :: 1.341 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.200 Ave N Shift Values>> N :: 123.23(3.54) 2.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.95 A 0.03 HN Overlap>> 2.A22 2.A22 C Shift Assignments>> C :: 172.616 CA :: 47.733 CB :: 15.222 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.159 HA :: 4.682 HB1 :: 1.326 HB2 :: 1.326 HB3 :: 1.326 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.674 Ave N Shift Values>> N :: 123.23(3.54) 2.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 M 0.25 G 0.01 HN Overlap>> 2.A27 2.A27 C Shift Assignments>> C :: 171.677 CA :: 49.959 CB :: 15.232 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.133 HA :: 4.671 HB1 :: 0.929 HB2 :: 0.929 HB3 :: 0.929 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.532 Ave N Shift Values>> N :: 123.23(3.54) 2.A14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.8 M 0.15 G 0.04 HN Overlap>> 1.A26 3.A12 1.A26 3.A12 C Shift Assignments>> CA :: 49.390 CB :: 16.086 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.135 HA :: 4.671 HB1 :: 1.341 HB2 :: 1.341 HB3 :: 1.341 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.384 Ave N Shift Values>> N :: 123.23(3.54) 2.X15 Overall Status: Residue type X not supported. 2.X16 Overall Status: Residue type X not supported. 2.X17 Overall Status: Residue type X not supported. 2.X18 Overall Status: Residue type X not supported. 2.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.8 M 0.18 G 0.01 HN Overlap>> 1.K30 1.A26 3.K26 3.E32 1.K30 1.A26 3.K26 3.E32 C Shift Assignments>> CA :: 49.812 CB :: 16.086 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.262 HA :: 4.687 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.315 Ave N Shift Values>> N :: 123.23(3.54) 2.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.17 HN Overlap>> 1.D41 3.K34 1.D41 3.K34 C Shift Assignments>> C :: 173.427 CA :: 49.812 CB :: 16.181 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.290 HA :: 4.671 HB1 :: 1.703 HB2 :: 1.703 HB3 :: 1.703 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.015 Ave N Shift Values>> N :: 123.23(3.54) 2.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.61 F 0.18 L 0.11 M 0.04 E 0.02 C Shift Assignments>> C :: 174.766 CA :: 51.356 CB :: 38.383 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 :: 8.145 HA :: 4.671 HB2 :: 2.643 HB3 :: 2.643 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 :: 119.077 Ave N Shift Values>> N :: 120.65(3.86) 2.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.77 M 0.22 HN Overlap>> 1.A25 1.A25 2.A12 2.A12 C Shift Assignments>> C :: 175.659 CA :: 50.285 CB :: 15.991 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.210 HA :: 4.684 HB1 :: 1.385 HB2 :: 1.385 HB3 :: 1.385 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.743 Ave N Shift Values>> N :: 123.23(3.54) 2.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 K 0.22 D 0.15 F 0.11 I 0.02 G 0.01 C Shift Assignments>> C :: 171.576 CA :: 42.526 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.368 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.615 Ave N Shift Values>> N :: 109.67(3.87) 2.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.17 G 0.01 C Shift Assignments>> C :: 175.812 CA :: 49.769 CB :: 16.181 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.065 HA :: 4.670 HB1 :: 1.335 HB2 :: 1.335 HB3 :: 1.335 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.568 Ave N Shift Values>> N :: 123.23(3.54) 2.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 K 0.24 D 0.16 F 0.11 I 0.02 G 0.01 HN Overlap>> 1.G20 1.G20 C Shift Assignments>> C :: 171.081 CA :: 42.370 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.309 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.290 Ave N Shift Values>> N :: 109.67(3.87) 2.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.17 G 0.01 HN Overlap>> 1.A5 1.A5 C Shift Assignments>> C :: 174.949 CA :: 49.769 CB :: 16.181 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.016 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.683 Ave N Shift Values>> N :: 123.23(3.54) 2.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.78 M 0.2 G 0.01 HN Overlap>> 2.A13 2.A13 C Shift Assignments>> C :: 174.873 CA :: 49.864 CB :: 15.801 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.031 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.548 Ave N Shift Values>> N :: 123.23(3.54) 2.A28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.15 G 0.01 C Shift Assignments>> CA :: 49.674 CB :: 16.276 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.050 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.946 Ave N Shift Values>> N :: 123.23(3.54) 2.K29 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> Q 0.4 M 0.25 E 0.22 K 0.09 L 0.01 HN Overlap>> 3.K25 3.K25 C Shift Assignments>> C :: 173.732 CA :: 53.375 CB :: 29.939 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 :: 8.141 HA :: 4.687 HB2 :: 4.259(A) HB3 :: 4.259(A) Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.850 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.39 M 0.25 E 0.22 K 0.1 HN Overlap>> 1.K30 1.K29 1.K30 1.K29 C Shift Assignments>> C :: 173.798 CA :: 53.469 CB :: 30.034 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 :: 8.325 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 :: 123.430 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.29 Q 0.29 K 0.25 M 0.09 I 0.03 V 0.01 HN Overlap>> 3.A11 3.K34 3.A11 3.K34 C Shift Assignments>> C :: 171.677 CA :: 56.885 CB :: 29.654 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 :: 8.162 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.923 Ave N Shift Values>> N :: 120.67(3.48) 2.X32 Overall Status: Residue type X not supported. 2.X33 Overall Status: Residue type X not supported. 2.X34 Overall Status: Residue type X not supported. 2.K35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.28 D 0.24 L 0.14 M 0.11 Q 0.07 K 0.05 F 0.03 E 0.03 HN Overlap>> 3.D42 3.D42 C Shift Assignments>> C :: 173.554 CA :: 53.783 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 :: 8.393 HA :: 4.242 HB2 :: 1.934 HB3 :: 2.231 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 :: 121.426 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 Q 0.23 K 0.1 E 0.06 M 0.02 I 0.01 HN Overlap>> 3.E39 3.E31 3.L2 2.E39 3.E39 3.E31 3.L2 2.E39 C Shift Assignments>> C :: 173.427 CA :: 53.659 CB :: 27.377 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 :: 8.317 HA :: 4.687 HB2 :: 2.214 HB3 :: 1.951 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.094 Ave N Shift Values>> N :: 120.67(3.48) 2.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 Q 0.21 K 0.08 E 0.05 M 0.01 I 0.01 HN Overlap>> 3.D43 2.L1 3.D43 2.L1 C Shift Assignments>> C :: 173.554 CA :: 53.659 CB :: 27.187 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 :: 8.410 HA :: 4.242 HB2 :: 1.951 HB3 :: 2.214 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.173 Ave N Shift Values>> N :: 120.67(3.48) 2.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 Q 0.25 K 0.13 E 0.07 M 0.02 I 0.01 HN Overlap>> 1.E35 3.E41 2.D43 1.E35 3.E41 2.D43 2.E40 2.E40 C Shift Assignments>> C :: 173.351 CA :: 53.564 CB :: 27.567 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 :: 8.450 HA :: 4.259 HB2 :: 1.918 HB3 :: 2.231 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.555 Ave N Shift Values>> N :: 120.67(3.48) 2.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 Q 0.23 K 0.1 E 0.06 M 0.02 I 0.01 HN Overlap>> 1.E36 3.E39 3.E31 3.L2 3.E27 1.E36 3.E39 3.E31 3.L2 3.E27 2.E36 2.E36 C Shift Assignments>> C :: 173.427 CA :: 53.659 CB :: 27.377 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 :: 8.369 HA :: 4.275 HB2 :: 2.198 HB3 :: 2.198 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.048 Ave N Shift Values>> N :: 120.67(3.48) 2.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 Q 0.21 K 0.08 E 0.05 M 0.01 I 0.01 HN Overlap>> 1.E35 3.E41 2.E38 1.E35 3.E41 2.E38 C Shift Assignments>> C :: 173.656 CA :: 53.754 CB :: 27.187 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 :: 8.508 HA :: 4.687 HB2 :: 2.231 HB3 :: 1.951 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.647 Ave N Shift Values>> N :: 120.67(3.48) 2.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 Q 0.23 K 0.1 E 0.06 M 0.02 I 0.01 C Shift Assignments>> C :: 173.427 CA :: 53.659 CB :: 27.377 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 :: 8.348 HA :: 4.259 HB2 :: 1.918 HB3 :: 2.214 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.610 Ave N Shift Values>> N :: 120.67(3.48) 2.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 D 0.2 L 0.1 M 0.08 Q 0.04 K 0.03 F 0.02 E 0.01 C Shift Assignments>> C :: 173.377 CA :: 52.953 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 :: 8.367 HA :: 4.391 HB2 :: 2.511 HB3 :: 2.511 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 :: 120.528 Ave N Shift Values>> N :: 120.65(3.86) 2.D43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.49 F 0.26 L 0.13 M 0.03 E 0.03 I 0.01 HN Overlap>> 1.E28 1.E28 2.E38 2.E38 C Shift Assignments>> C :: 173.342 CA :: 53.553 CB :: 38.573 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 :: 8.400 HA :: 4.654 HB2 :: 2.627 HB3 :: 2.627 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 :: 122.509 Ave N Shift Values>> N :: 120.65(3.86) 2.M44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.29 E 0.16 L 0.12 M 0.06 I 0.01 C Shift Assignments>> C :: 177.942 CA :: 54.575 CB :: 28.610 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 :: 7.745 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 :: 125.963 Ave N Shift Values>> N :: 120.09(3.57) 2.X45 Overall Status: Residue type X not supported. 2.F46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.45 M 0.22 F 0.14 K 0.05 D 0.04 I 0.02 Q 0.02 L 0.01 HN Overlap>> 3.F46 3.F46 C Shift Assignments>> C :: 172.895 CA :: 54.703 CB :: 36.770 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 :: 7.928 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.584 Ave N Shift Values>> N :: 120.45(4.18) 2.S47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.007 CA :: 55.082 CB :: 61.439 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.198 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 :: 117.257 Ave N Shift Values>> N :: 116.28(3.52) 2.X48 Overall Status: Residue type X not supported. 2.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 M 0.22 F 0.17 D 0.07 K 0.04 I 0.02 L 0.02 Q 0.01 HN Overlap>> 1.V6 3.F49 1.V6 3.F49 C Shift Assignments>> C :: 171.753 CA :: 54.323 CB :: 36.960 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 :: 7.993 HA :: 4.671 HB2 :: 2.857 HB3 :: 3.253 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.330 Ave N Shift Values>> N :: 120.45(4.18) 2.D50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.6 L 0.19 F 0.18 C Shift Assignments>> C :: 177.993 CA :: 53.214 CB :: 39.522 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 :: 7.793 HA :: 4.358 HB2 :: 2.561 HB3 :: 2.561 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 :: 126.424 Ave N Shift Values>> N :: 120.65(3.86) 3.K1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 Q 0.3 E 0.08 M 0.03 I 0.01 HN Overlap>> 3.E27 3.E27 C Shift Assignments>> C :: 173.586 CA :: 53.426 CB :: 27.653 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 :: 8.423 HA :: 4.478 HB2 :: 2.104 HB3 :: 2.104 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 :: 122.205 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 3.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.65 F 0.16 L 0.13 M 0.02 E 0.01 HN Overlap>> 1.E36 3.E39 1.E36 3.E39 2.E39 2.E36 2.E39 2.E36 C Shift Assignments>> C :: 173.586 CA :: 51.298 CB :: 38.668 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 :: 8.382 HA :: 4.511 HB2 :: 2.335 HB3 :: 2.335 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.029 Ave N Shift Values>> N :: 121.86(3.9) 3.X3 Overall Status: Residue type X not supported. 3.X4 Overall Status: Residue type X not supported. 3.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 M 0.15 K 0.13 Q 0.1 I 0.08 V 0.07 F 0.05 C Shift Assignments>> C :: 174.061 CA :: 58.703 CB :: 35.439 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 :: 8.086 HA :: 4.593 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 :: 120.702 Ave N Shift Values>> N :: 121.46(4.28) 3.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 D 0.14 K 0.12 F 0.11 G 0.06 I 0.02 C Shift Assignments>> CA :: 43.036 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.455 HA2 :: 4.692 HA3 :: 4.692 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.494 Ave N Shift Values>> N :: 109.67(3.87) 3.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 K 0.23 D 0.15 F 0.11 I 0.02 G 0.01 HN Overlap>> 1.G4 1.G4 3.G8 2.G8 3.G8 2.G8 C Shift Assignments>> CA :: 42.479 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.232 HA2 :: 4.692 HA3 :: 4.692 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.634 Ave N Shift Values>> N :: 109.67(3.87) 3.G8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 K 0.23 D 0.15 F 0.11 I 0.02 G 0.01 HN Overlap>> 3.G7 3.G7 2.G7 2.G7 C Shift Assignments>> C :: 171.438 CA :: 42.466 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.287 HA2 :: 4.692 HA3 :: 4.692 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.693 Ave N Shift Values>> N :: 109.67(3.87) 3.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.3 Q 0.19 K 0.18 I 0.15 V 0.08 M 0.06 HN Overlap>> 3.V19 3.V19 2.V9 2.V9 C Shift Assignments>> CA :: 59.463 CB :: 29.932 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 :: 7.939 HA :: 4.462 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 :: 119.022 Ave N Shift Values>> N :: 121.14(4.54) 3.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.17 HN Overlap>> 1.A10 1.A10 C Shift Assignments>> C :: 175.065 CA :: 49.872 CB :: 16.258 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.309 HA :: 4.676 HB1 :: 1.461 HB2 :: 1.461 HB3 :: 1.461 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.257 Ave N Shift Values>> N :: 123.23(3.54) 3.A11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.15 G 0.02 HN Overlap>> 3.K34 2.E31 3.K34 2.E31 C Shift Assignments>> C :: 174.777 CA :: 49.493 CB :: 16.163 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.169 HA :: 4.643 HB1 :: 1.412 HB2 :: 1.412 HB3 :: 1.412 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.884 Ave N Shift Values>> N :: 123.23(3.54) 3.A12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.13 G 0.04 HN Overlap>> 1.A26 1.A26 2.A14 2.A14 C Shift Assignments>> C :: 174.312 CA :: 49.303 CB :: 16.353 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.139 HA :: 4.676 HB1 :: 1.412 HB2 :: 1.412 HB3 :: 1.412 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.411 Ave N Shift Values>> N :: 123.23(3.54) 3.X13 Overall Status: Residue type X not supported. 3.A14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.16 G 0.01 HN Overlap>> 3.K33 3.K33 C Shift Assignments>> C :: 175.623 CA :: 49.682 CB :: 16.163 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.357 HA :: 4.643 HB1 :: 1.395 HB2 :: 1.395 HB3 :: 1.395 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.265 Ave N Shift Values>> N :: 123.23(3.54) 3.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 K 0.24 D 0.15 F 0.11 I 0.02 G 0.01 HN Overlap>> 3.G45 3.G45 C Shift Assignments>> C :: 170.991 CA :: 42.404 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.304 HA2 :: 4.692 HA3 :: 4.692 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.134 Ave N Shift Values>> N :: 109.67(3.87) 3.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 M 0.12 G 0.03 C Shift Assignments>> C :: 173.810 CA :: 49.346 CB :: 16.543 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.051 HA :: 4.659 HB1 :: 1.428 HB2 :: 1.428 HB3 :: 1.428 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.907 Ave N Shift Values>> N :: 123.23(3.54) 3.A17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 M 0.13 C Shift Assignments>> C :: 179.698 CA :: 50.442 CB :: 17.208 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.856 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.986 Ave N Shift Values>> N :: 123.23(3.54) 3.X18 Overall Status: Residue type X not supported. 3.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.28 K 0.22 Q 0.19 I 0.18 V 0.05 M 0.05 HN Overlap>> 3.V9 2.V9 3.V9 2.V9 C Shift Assignments>> C :: 173.531 CA :: 59.368 CB :: 29.552 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 :: 7.997 HA :: 4.115 HB :: 2.022 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 :: 119.105 Ave N Shift Values>> N :: 121.14(4.54) 3.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.34 Q 0.28 E 0.19 K 0.16 C Shift Assignments>> C :: 173.838 CA :: 53.386 CB :: 30.691 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 :: 8.455 HA :: 4.560 HB2 :: 2.104 HB3 :: 2.104 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 124.382 Ave N Shift Values>> N :: 120.67(3.48) 3.T21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.58 T 0.41 C Shift Assignments>> C :: 171.828 CA :: 58.608 CB :: 66.869 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 :: 8.120 HA :: 4.511 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 :: 115.427 Ave N Shift Values>> N :: 115.42(4.75) 3.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.13 G 0.05 C Shift Assignments>> C :: 174.424 CA :: 49.303 CB :: 16.258 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.311 HA :: 4.659 HB1 :: 1.379 HB2 :: 1.379 HB3 :: 1.379 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.712 Ave N Shift Values>> N :: 123.23(3.54) 3.E23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 Q 0.26 K 0.14 E 0.07 M 0.02 I 0.01 HN Overlap>> 1.E27 1.E27 C Shift Assignments>> C :: 173.419 CA :: 53.827 CB :: 27.572 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 :: 8.283 HA :: 4.577 HB2 :: 2.137 HB3 :: 2.137 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 :: 119.949 Ave N Shift Values>> N :: 120.67(3.48) 3.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.16 G 0.06 C Shift Assignments>> C :: 172.833 CA :: 49.346 CB :: 15.783 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.171 HA :: 4.676 HB1 :: 1.412 HB2 :: 1.412 HB3 :: 1.412 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.150 Ave N Shift Values>> N :: 123.23(3.54) 3.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.41 M 0.23 E 0.22 K 0.09 L 0.01 HN Overlap>> 2.K29 2.K29 C Shift Assignments>> C :: 173.949 CA :: 53.386 CB :: 29.837 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 :: 8.191 HA :: 4.544 HB2 :: 1.708 HB3 :: 1.708 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.815 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 3.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.44 E 0.22 M 0.21 K 0.07 L 0.02 HN Overlap>> 3.E32 2.A19 3.E32 2.A19 C Shift Assignments>> C :: 173.586 CA :: 53.387 CB :: 29.647 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 :: 8.345 HA :: 4.560 HB2 :: 1.725 HB3 :: 1.725 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 :: 123.258 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 3.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 Q 0.27 K 0.16 E 0.08 M 0.03 I 0.01 HN Overlap>> 1.E36 3.K1 1.E36 3.K1 2.E39 2.E39 C Shift Assignments>> C :: 173.586 CA :: 53.618 CB :: 27.741 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 :: 8.452 HA :: 4.626 HB2 :: 2.137 HB3 :: 2.137 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.123 Ave N Shift Values>> N :: 120.67(3.48) 3.X28 Overall Status: Residue type X not supported. 3.X29 Overall Status: Residue type X not supported. 3.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.69 Q 0.22 E 0.05 M 0.01 I 0.01 C Shift Assignments>> C :: 173.670 CA :: 53.780 CB :: 27.048 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 :: 8.416 HA :: 4.346 HB2 :: 2.120 HB3 :: 2.120 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.935 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 3.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 Q 0.24 K 0.12 E 0.06 M 0.02 HN Overlap>> 2.E39 2.E36 2.E39 2.E36 C Shift Assignments>> C :: 172.889 CA :: 53.006 CB :: 27.558 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 :: 8.323 HA :: 4.577 HB2 :: 2.401 HB3 :: 2.401 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.135 Ave N Shift Values>> N :: 120.67(3.48) 3.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.35 M 0.22 K 0.2 E 0.19 L 0.01 HN Overlap>> 3.K26 3.K26 2.A19 2.A19 C Shift Assignments>> C :: 173.586 CA :: 53.291 CB :: 29.932 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 :: 8.319 HA :: 4.593 HB2 :: 1.659 HB3 :: 1.659 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 :: 123.258 Ave N Shift Values>> N :: 120.67(3.48) 3.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.36 M 0.28 E 0.21 K 0.12 HN Overlap>> 3.A14 3.A14 C Shift Assignments>> C :: 173.838 CA :: 53.386 CB :: 30.217 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 :: 8.443 HA :: 4.511 HB2 :: 1.708 HB3 :: 1.708 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.207 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 3.K34 Overall: Suspicious Typing: Suspicious SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.66 L 0.17 F 0.14 HN Overlap>> 3.A11 3.A11 2.E31 2.A20 2.E31 2.A20 C Shift Assignments>> C :: 174.703 CA :: 51.961 CB :: 39.332(S) 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 :: 8.204 HA :: 4.659 HB2 :: 1.510 HB3 :: 1.510 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 :: 122.966 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 3.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.69 Q 0.18 K 0.05 E 0.03 M 0.01 HN Overlap>> 1.D43 1.D42 1.D43 1.D42 C Shift Assignments>> C :: 174.061 CA :: 53.101 CB :: 26.988 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 :: 8.253 HA :: 4.659 HB2 :: 2.351 HB3 :: 2.351 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 :: 120.570 Ave N Shift Values>> N :: 120.67(3.48) 3.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.28 E 0.17 L 0.12 M 0.05 I 0.02 C Shift Assignments>> C :: 178.442 CA :: 55.050 CB :: 28.507 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 :: 8.028 HA :: 4.132 HB2 :: 2.318 HB3 :: 2.318 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 :: 127.303 Ave N Shift Values>> N :: 120.67(3.48) 3.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.35 M 0.25 K 0.19 E 0.18 C Shift Assignments>> C :: 173.559 CA :: 52.816 CB :: 30.027 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 :: 8.188 HA :: 4.577 HB2 :: 1.758 HB3 :: 1.758 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.889 Ave N Shift Values>> N :: 120.67(3.48) 3.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 Q 0.22 K 0.1 E 0.05 M 0.02 HN Overlap>> 1.E28 1.E28 C Shift Assignments>> C :: 173.586 CA :: 53.321 CB :: 27.380 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 :: 8.367 HA :: 4.527 HB2 :: 2.120 HB3 :: 2.120 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.638 Ave N Shift Values>> N :: 120.67(3.48) 3.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 Q 0.26 K 0.14 E 0.07 M 0.03 I 0.01 HN Overlap>> 1.E36 1.E36 3.L2 2.E39 2.E36 3.L2 2.E39 2.E36 C Shift Assignments>> C :: 173.475 CA :: 53.481 CB :: 27.653 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 :: 8.351 HA :: 4.494 HB2 :: 2.186 HB3 :: 2.186 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.018 Ave N Shift Values>> N :: 120.67(3.48) 3.X40 Overall Status: Residue type X not supported. 3.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 Q 0.23 K 0.09 E 0.06 M 0.02 I 0.01 HN Overlap>> 1.E35 1.E35 2.E38 2.E40 2.E38 2.E40 C Shift Assignments>> C :: 173.586 CA :: 53.955 CB :: 27.273 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 :: 8.536 HA :: 4.560 HB2 :: 2.137 HB3 :: 2.137 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.603 Ave N Shift Values>> N :: 120.67(3.48) 3.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.48 F 0.26 L 0.12 E 0.05 M 0.05 I 0.01 HN Overlap>> 2.K35 2.K35 C Shift Assignments>> C :: 173.670 CA :: 53.324 CB :: 38.383 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 :: 8.321 HA :: 4.363 HB2 :: 2.137 HB3 :: 2.137 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 :: 121.409 Ave N Shift Values>> N :: 120.65(3.86) 3.D43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.55 F 0.2 L 0.09 M 0.08 E 0.04 HN Overlap>> 2.L1 2.E37 2.L1 2.E37 C Shift Assignments>> C :: 173.670 CA :: 51.185 CB :: 38.003 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 :: 8.328 HA :: 4.429 HB2 :: 2.269 HB3 :: 2.269 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 :: 121.151 Ave N Shift Values>> N :: 120.65(3.86) 3.L44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.62 F 0.18 L 0.15 M 0.01 HN Overlap>> 1.E28 1.E28 C Shift Assignments>> C :: 175.317 CA :: 52.436 CB :: 38.953 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 :: 8.258 HA :: 4.396 HB2 :: 1.692 HB3 :: 1.692 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.591 Ave N Shift Values>> N :: 121.86(3.9) 3.G45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 K 0.17 D 0.15 F 0.11 G 0.03 I 0.02 HN Overlap>> 3.G15 3.G15 C Shift Assignments>> C :: 171.187 CA :: 42.751 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.332 HA2 :: 4.725 HA3 :: 4.725 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.175 Ave N Shift Values>> N :: 109.67(3.87) 3.F46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.5 M 0.21 F 0.11 K 0.07 I 0.03 Q 0.03 D 0.01 HN Overlap>> 2.F46 2.F46 C Shift Assignments>> C :: 173.224 CA :: 55.570 CB :: 36.484 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 :: 7.903 HA :: 4.659 HB2 :: 3.093 HB3 :: 3.093 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.635 Ave N Shift Values>> N :: 120.45(4.18) 3.S47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 54.825 CB :: 60.982 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.151 HA :: 4.626 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 :: 117.001 Ave N Shift Values>> N :: 116.28(3.52) 3.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.41 L 0.37 K 0.12 F 0.05 G 0.02 C Shift Assignments>> C :: 174.758 CA :: 52.536 CB :: 42.276 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 :: 8.051 HA :: 4.643 HB2 :: 1.412 HB3 :: 1.412 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 :: 124.210 Ave N Shift Values>> N :: 121.86(3.9) 3.F49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 M 0.22 F 0.17 D 0.07 K 0.04 I 0.02 L 0.02 Q 0.01 HN Overlap>> 1.V6 1.V6 2.F49 2.F49 C Shift Assignments>> C :: 173.614 CA :: 54.335 CB :: 36.958 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 :: 8.016 HA :: 4.659 HB2 :: 3.110 HB3 :: 3.110 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.360 Ave N Shift Values>> N :: 120.45(4.18) 3.G50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 G 0.14 D 0.11 F 0.1 K 0.06 I 0.01 C Shift Assignments>> C :: 176.209 CA :: 43.415 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.746 HA2 :: 4.692 HA3 :: 4.692 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.962 Ave N Shift Values>> N :: 109.67(3.87) ########################################################################### Overall Results: #Consistent: 120 #Clerical: 0 #Suspicious: 3 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 123 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 124 #Suspicious: 0 C Shift Results: #Consistent: 341 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 443 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 2 N Shift Results: #Consistent: 124 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 2.Q2 HB2 = 0.863(S), Expected = 2.05, Std = 0.2500, ChiSquare = 2.0544e-06 2.Q2 HB3 = 0.863(S), Expected = 2.02, Std = 0.2800, ChiSquare = 3.5940e-05 2.V9 HB = 0.912(S), Expected = 1.98, Std = 0.3200, ChiSquare = 8.4536e-04 2.K29 HB2 = 4.259(A), Expected = 1.78, Std = 0.2500, ChiSquare = 3.5469e-23 2.K29 HB3 = 4.259(A), Expected = 1.74, Std = 0.2700, ChiSquare = 1.0624e-20 3.K34 Typing: Suspicious 3.K34 CB = 39.332(S), Expected = 32.79, Std = 1.7800, ChiSquare = 2.3759e-04