============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 1 1.000 -3.307 8.748 17.377 -99.200 -91.000 HIS 4 0.900 -8.582 20.625 20.304 -99.200 -91.000 PHE 27 1.000 -2.084 36.311 28.568 -99.200 -91.000 PHE 30 1.000 -2.730 27.857 31.339 -99.200 -91.000 PHE 38 1.000 9.262 17.091 29.075 -99.200 -91.000 TYR 41 0.840 3.062 25.359 34.566 -99.200 -91.000 PHE 46 1.000 -2.249 29.444 26.543 -99.200 -91.000 TYR 47 0.840 -2.876 20.941 26.441 -99.200 -91.000 TYR 57 0.840 23.123 22.265 23.191 -99.200 -91.000 HIS 60 0.900 14.552 12.988 17.894 -99.200 -91.000 TYR 68 0.840 4.731 12.475 29.886 -99.200 -91.000 PHE 71 1.000 2.770 18.613 21.648 -99.200 -91.000 PHE 76 1.000 10.528 24.637 20.678 -99.200 -91.000 HIS 80 0.900 18.676 36.860 19.372 -99.200 -91.000 PHE 89 1.000 9.209 42.777 21.754 -99.200 -91.000 HIS 92 0.900 15.220 31.009 15.695 -99.200 -91.000 PHE 102 1.000 26.889 28.162 19.101 -99.200 -91.000 TYR 107 0.840 24.622 20.126 5.010 -99.200 -91.000 TYR 120 0.840 5.000 36.513 18.320 -99.200 -91.000 PHE 134 1.000 12.498 45.522 24.003 -99.200 -91.000 PHE 136 1.000 9.157 40.830 13.846 -99.200 -91.000 HIS 142 0.900 19.950 31.531 14.454 -99.200 -91.000 HIS 143 0.900 22.383 29.313 17.240 -99.200 -91.000 PHE 154 1.000 13.515 27.750 19.454 -99.200 -91.000 TYR 155 0.840 6.431 32.111 18.191 -99.200 -91.000 TRP 164 1.040 17.979 37.798 27.534 -99.200 -91.000 TRP6 164 1.020 20.084 36.950 28.200 -99.200 -91.000 TRP 188 1.040 -1.525 34.812 7.290 -99.200 -91.000 TRP6 188 1.020 -2.149 37.011 6.692 -99.200 -91.000 HIS 198 0.900 22.935 39.016 11.895 -99.200 -91.000 TYR 199 0.840 19.445 40.460 14.131 -99.200 -91.000 PHE 212 1.000 4.239 35.414 -0.744 -99.200 -91.000 PHE 214 1.000 9.654 35.156 4.105 -99.200 -91.000 HIS 216 0.900 13.212 25.754 8.218 -99.200 -91.000 PHE 218 1.000 17.413 27.462 4.405 -99.200 -91.000 TYR 221 0.840 24.917 32.344 8.395 -99.200 -91.000 PHE 223 1.000 23.410 33.297 -0.596 -99.200 -91.000 HIS 225 0.900 29.070 24.735 3.913 -99.200 -91.000 PHE 230 1.000 19.273 22.080 4.009 -99.200 -91.000 TYR 242 0.840 3.923 31.840 -4.131 -99.200 -91.000 PHE 279 1.000 2.026 38.503 -4.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yqeA1 PHE -3 HA -0.02 -0.09 0.23 -0.75 4.62 3.98 1yqeA1 PHE -3 HB2 -0.04 0.04 -0.02 -0.04 3.15 3.09 1yqeA1 PHE -3 HB3 -0.02 -0.10 0.01 -0.04 3.06 2.92 1yqeA1 PHE -3 HD2 -0.02 0.01 0.03 -0.04 7.28 7.25 1yqeA1 PHE -3 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 1yqeA1 PHE -3 HZ -0.01 -0.01 0.01 -0.04 7.32 7.26 1yqeA1 GLN -2 H 0.08 0.04 0.12 -0.55 8.47 8.16 1yqeA1 GLN -2 HA -0.06 0.31 0.92 -0.75 4.36 4.78 1yqeA1 GLN -2 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 1yqeA1 GLN -2 HB3 -0.01 0.00 -0.02 -0.04 2.02 1.94 1yqeA1 GLN -2 HG2 0.02 -0.12 0.06 -0.04 2.40 2.32 1yqeA1 GLN -2 HG3 0.05 0.33 -0.18 -0.04 2.39 2.55 1yqeA1 GLN -2 HE21 0.03 -0.03 0.01 -0.04 6.97 6.94 1yqeA1 GLN -2 HE22 0.05 0.14 -0.01 -0.04 7.69 7.83 1yqeA1 GLY -1 H 0.11 -0.03 0.00 -0.55 8.43 7.97 1yqeA1 GLY -1 HA2 0.15 0.01 0.26 -0.51 4.01 3.92 1yqeA1 GLY -1 HA3 0.11 0.01 0.24 -0.51 4.01 3.86 1yqeA1 HIS 0 H 0.04 -0.09 0.21 -0.55 8.41 8.03 1yqeA1 HIS 0 HA 0.02 0.20 0.66 -0.75 4.63 4.75 1yqeA1 HIS 0 HB2 0.00 0.04 0.13 -0.04 3.26 3.39 1yqeA1 HIS 0 HB3 0.01 0.00 -0.21 -0.04 3.20 2.96 1yqeA1 HIS 0 HD2 -0.01 0.04 -0.05 -0.04 6.97 6.90 1yqeA1 HIS 0 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 1yqeA1 MET 1 H -0.25 -0.09 0.21 -0.55 8.47 7.80 1yqeA1 MET 1 HA -0.29 0.28 0.88 -0.75 4.52 4.64 1yqeA1 MET 1 HB2 -0.49 0.07 0.12 -0.04 2.15 1.81 1yqeA1 MET 1 HB3 -0.58 0.04 0.09 -0.04 2.03 1.55 1yqeA1 MET 1 HG2 -0.71 0.14 -0.07 -0.04 2.63 1.95 1yqeA1 MET 1 HG3 -0.85 -0.18 0.03 -0.04 2.56 1.51 1yqeA1 MET 1 HE3 -0.27 0.09 -0.37 -0.04 2.10 1.50 1yqeA1 LYS 2 H -0.09 0.23 0.28 -0.55 8.42 8.29 1yqeA1 LYS 2 HA 0.03 0.10 0.86 -0.75 4.32 4.55 1yqeA1 LYS 2 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.90 1yqeA1 LYS 2 HB3 -0.05 -0.01 -0.03 -0.04 1.79 1.66 1yqeA1 LYS 2 HG2 -0.01 -0.02 -0.11 -0.04 1.46 1.28 1yqeA1 LYS 2 HG3 -0.03 0.06 0.01 -0.04 1.46 1.45 1yqeA1 LYS 2 HD2 -0.05 0.03 0.08 -0.04 1.69 1.71 1yqeA1 LYS 2 HD3 -0.05 -0.08 -0.09 -0.04 1.68 1.42 1yqeA1 LYS 2 HE2 -0.00 0.07 -0.03 -0.04 2.99 2.98 1yqeA1 LYS 2 HE3 0.01 -0.09 -0.07 -0.04 2.99 2.79 1yqeA1 LEU 3 H -0.05 0.62 0.30 -0.55 8.37 8.70 1yqeA1 LEU 3 HA 0.05 0.20 1.02 -0.75 4.35 4.87 1yqeA1 LEU 3 HB2 -0.24 0.02 -0.17 -0.04 1.64 1.20 1yqeA1 LEU 3 HB3 -0.50 0.10 0.10 -0.04 1.64 1.29 1yqeA1 LEU 3 HG -0.39 -0.07 -0.52 -0.04 1.64 0.63 1yqeA1 LEU 3 HD13 -0.09 0.01 -0.33 -0.04 0.93 0.48 1yqeA1 LEU 3 HD23 -1.16 -0.01 -0.20 -0.04 0.89 -0.53 1yqeA1 VAL 4 H 0.04 0.68 0.29 -0.55 8.24 8.70 1yqeA1 VAL 4 HA -0.18 0.23 0.94 -0.75 4.13 4.36 1yqeA1 VAL 4 HB 0.03 -0.01 0.25 -0.04 2.12 2.35 1yqeA1 VAL 4 HG13 -0.10 0.00 -0.07 -0.04 0.97 0.76 1yqeA1 VAL 4 HG23 -0.14 0.01 -0.04 -0.04 0.95 0.74 1yqeA1 VAL 5 H -0.23 0.53 0.30 -0.55 8.24 8.29 1yqeA1 VAL 5 HA -0.07 0.30 1.16 -0.75 4.13 4.76 1yqeA1 VAL 5 HB -0.33 -0.06 0.04 -0.04 2.12 1.73 1yqeA1 VAL 5 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.88 1yqeA1 VAL 5 HG23 -0.32 0.01 -0.25 -0.04 0.95 0.35 1yqeA1 CYS 6 H 0.03 0.64 0.44 -0.55 8.50 9.06 1yqeA1 CYS 6 HA 0.05 0.22 0.99 -0.75 4.58 5.10 1yqeA1 CYS 6 HB2 0.01 -0.13 0.12 -0.04 2.97 2.93 1yqeA1 CYS 6 HB3 -0.01 0.06 -0.04 -0.04 2.97 2.94 1yqeA1 SER 7 H 0.04 0.14 0.27 -0.55 8.46 8.36 1yqeA1 SER 7 HA 0.07 0.35 1.01 -0.75 4.49 5.16 1yqeA1 SER 7 HB2 0.06 -0.01 0.13 -0.04 3.95 4.09 1yqeA1 SER 7 HB3 0.02 -0.13 0.19 -0.04 3.93 3.96 1yqeA1 GLU 8 H 0.05 0.72 0.33 -0.55 8.60 9.14 1yqeA1 GLU 8 HA 0.03 0.10 0.37 -0.75 4.29 4.03 1yqeA1 GLU 8 HB2 0.03 -0.02 0.09 -0.04 2.09 2.14 1yqeA1 GLU 8 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 1yqeA1 GLU 8 HG2 0.05 0.03 -0.05 -0.04 2.34 2.32 1yqeA1 GLU 8 HG3 0.06 -0.00 -0.16 -0.04 2.34 2.20 1yqeA1 SER 9 H 0.02 0.07 -0.26 -0.55 8.46 7.74 1yqeA1 SER 9 HA 0.01 0.25 0.72 -0.75 4.49 4.72 1yqeA1 SER 9 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 1yqeA1 SER 9 HB3 0.01 0.05 0.02 -0.04 3.93 3.96 1yqeA1 ASP 10 H -0.00 0.54 -0.41 -0.55 8.40 7.98 1yqeA1 ASP 10 HA -0.09 0.14 0.91 -0.75 4.63 4.83 1yqeA1 ASP 10 HB2 -0.04 0.01 0.11 -0.04 2.71 2.74 1yqeA1 ASP 10 HB3 -0.02 0.09 0.30 -0.04 2.70 3.03 1yqeA1 THR 11 H -0.01 0.22 0.11 -0.55 8.28 8.04 1yqeA1 THR 11 HA 0.05 0.13 0.30 -0.75 4.39 4.12 1yqeA1 THR 11 HB 0.20 -0.12 0.04 -0.04 4.32 4.40 1yqeA1 THR 11 HG23 0.14 0.08 -0.23 -0.04 1.22 1.17 1yqeA1 ALA 12 H -0.02 -0.02 -0.10 -0.55 8.40 7.71 1yqeA1 ALA 12 HA 0.12 0.33 0.47 -0.75 4.34 4.51 1yqeA1 ALA 12 HB3 0.06 -0.03 -0.01 -0.04 1.41 1.38 1yqeA1 GLY 13 H -0.02 -0.07 -0.24 -0.55 8.43 7.56 1yqeA1 GLY 13 HA2 0.02 0.08 0.23 -0.51 4.01 3.83 1yqeA1 GLY 13 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 1yqeA1 GLN 14 H 0.00 0.57 -0.20 -0.55 8.47 8.30 1yqeA1 GLN 14 HA -0.04 0.02 0.41 -0.75 4.36 4.01 1yqeA1 GLN 14 HB2 0.01 0.07 0.10 -0.04 2.15 2.30 1yqeA1 GLN 14 HB3 -0.01 -0.04 -0.04 -0.04 2.02 1.90 1yqeA1 GLN 14 HG2 0.00 0.14 -0.04 -0.04 2.40 2.46 1yqeA1 GLN 14 HG3 0.01 0.01 -0.06 -0.04 2.39 2.30 1yqeA1 GLN 14 HE21 0.02 -0.07 -0.21 -0.04 6.97 6.66 1yqeA1 GLN 14 HE22 0.01 0.32 -0.17 -0.04 7.69 7.81 1yqeA1 ASN 15 H 0.02 0.57 -0.07 -0.55 8.53 8.51 1yqeA1 ASN 15 HA -0.01 0.01 0.44 -0.75 4.76 4.45 1yqeA1 ASN 15 HB2 0.06 0.12 0.13 -0.04 2.88 3.14 1yqeA1 ASN 15 HB3 0.03 -0.05 -0.02 -0.04 2.79 2.71 1yqeA1 ASN 15 HD21 0.08 -0.12 -0.03 -0.04 7.03 6.91 1yqeA1 ASN 15 HD22 0.10 0.22 -0.06 -0.04 7.74 7.97 1yqeA1 ILE 16 H 0.01 0.50 -0.22 -0.55 8.25 7.99 1yqeA1 ILE 16 HA -0.02 0.09 0.39 -0.75 4.18 3.89 1yqeA1 ILE 16 HB -0.01 0.09 0.11 -0.04 1.89 2.05 1yqeA1 ILE 16 HG12 0.07 0.01 0.04 -0.04 1.49 1.56 1yqeA1 ILE 16 HG13 0.06 0.13 0.05 -0.04 1.21 1.41 1yqeA1 ILE 16 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1yqeA1 ILE 16 HD13 0.10 -0.04 -0.14 -0.04 0.88 0.76 1yqeA1 LYS 17 H -0.07 0.51 -0.21 -0.55 8.42 8.09 1yqeA1 LYS 17 HA -0.18 0.01 0.31 -0.75 4.32 3.70 1yqeA1 LYS 17 HB2 -0.12 0.04 0.08 -0.04 1.87 1.82 1yqeA1 LYS 17 HB3 -0.14 0.15 0.16 -0.04 1.79 1.92 1yqeA1 LYS 17 HG2 -0.42 -0.01 -0.29 -0.04 1.46 0.70 1yqeA1 LYS 17 HG3 -0.34 -0.03 -0.08 -0.04 1.46 0.97 1yqeA1 LYS 17 HD2 -0.52 -0.02 -0.14 -0.04 1.69 0.97 1yqeA1 LYS 17 HD3 -0.14 -0.04 -0.11 -0.04 1.68 1.35 1yqeA1 LYS 17 HE2 -0.13 0.09 -0.02 -0.04 2.99 2.89 1yqeA1 LYS 17 HE3 -0.25 -0.00 -0.14 -0.04 2.99 2.56 1yqeA1 ASP 18 H -0.12 0.61 -0.12 -0.55 8.40 8.23 1yqeA1 ASP 18 HA -0.18 -0.00 0.34 -0.75 4.63 4.03 1yqeA1 ASP 18 HB2 -0.07 0.10 0.11 -0.04 2.71 2.81 1yqeA1 ASP 18 HB3 -0.08 -0.04 -0.01 -0.04 2.70 2.53 1yqeA1 ASN 19 H -0.15 0.43 -0.37 -0.55 8.53 7.89 1yqeA1 ASN 19 HA -0.22 0.03 0.49 -0.75 4.76 4.30 1yqeA1 ASN 19 HB2 -0.15 0.16 0.12 -0.04 2.88 2.98 1yqeA1 ASN 19 HB3 -0.19 -0.04 0.00 -0.04 2.79 2.52 1yqeA1 ASN 19 HD21 -0.01 -0.07 -0.08 -0.04 7.03 6.83 1yqeA1 ASN 19 HD22 -0.03 0.20 -0.18 -0.04 7.74 7.68 1yqeA1 LEU 20 H -0.31 0.56 -0.05 -0.55 8.37 8.02 1yqeA1 LEU 20 HA -0.73 0.02 0.39 -0.75 4.35 3.28 1yqeA1 LEU 20 HB2 -0.19 0.13 0.16 -0.04 1.64 1.70 1yqeA1 LEU 20 HB3 -0.06 -0.02 -0.10 -0.04 1.64 1.42 1yqeA1 LEU 20 HG 0.03 -0.01 -0.04 -0.04 1.64 1.58 1yqeA1 LEU 20 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 1yqeA1 LEU 20 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 1yqeA1 LEU 21 H -0.35 0.46 -0.38 -0.55 8.37 7.55 1yqeA1 LEU 21 HA -0.62 0.01 0.35 -0.75 4.35 3.34 1yqeA1 LEU 21 HB2 -0.25 0.20 0.07 -0.04 1.64 1.63 1yqeA1 LEU 21 HB3 -0.20 -0.07 0.03 -0.04 1.64 1.36 1yqeA1 LEU 21 HG -0.54 0.18 -0.06 -0.04 1.64 1.18 1yqeA1 LEU 21 HD13 -0.37 -0.04 -0.12 -0.04 0.93 0.36 1yqeA1 LEU 21 HD23 -0.87 -0.02 -0.08 -0.04 0.89 -0.12 1yqeA1 THR 22 H -0.27 0.40 -0.44 -0.55 8.28 7.42 1yqeA1 THR 22 HA 0.06 0.13 0.74 -0.75 4.39 4.57 1yqeA1 THR 22 HB 0.08 -0.07 0.12 -0.04 4.32 4.41 1yqeA1 THR 22 HG23 -0.04 0.03 0.02 -0.04 1.22 1.18 1yqeA1 PHE 23 H 0.08 0.36 -0.30 -0.55 8.34 7.93 1yqeA1 PHE 23 HA 0.11 0.07 0.51 -0.75 4.62 4.55 1yqeA1 PHE 23 HB2 0.41 0.17 0.07 -0.04 3.15 3.77 1yqeA1 PHE 23 HB3 0.23 -0.06 0.09 -0.04 3.06 3.28 1yqeA1 PHE 23 HD2 0.08 -0.02 -0.17 -0.04 7.28 7.13 1yqeA1 PHE 23 HE2 -0.00 0.01 -0.29 -0.04 7.38 7.06 1yqeA1 PHE 23 HZ -0.00 -0.05 -0.16 -0.04 7.32 7.07 1yqeA1 ALA 24 H 0.34 0.34 -0.35 -0.55 8.40 8.18 1yqeA1 ALA 24 HA 0.05 0.09 0.45 -0.75 4.34 4.18 1yqeA1 ALA 24 HB3 -0.26 0.00 -0.11 -0.04 1.41 1.01 1yqeA1 ASP 25 H -0.13 0.09 0.11 -0.55 8.40 7.92 1yqeA1 ASP 25 HA 0.03 0.14 0.66 -0.75 4.63 4.71 1yqeA1 ASP 25 HB2 -0.03 -0.01 0.13 -0.04 2.71 2.76 1yqeA1 ASP 25 HB3 -0.08 -0.06 0.25 -0.04 2.70 2.76 1yqeA1 PHE 26 H 0.24 0.26 0.22 -0.55 8.34 8.50 1yqeA1 PHE 26 HA -0.02 0.47 0.94 -0.75 4.62 5.27 1yqeA1 PHE 26 HB2 0.01 0.03 0.05 -0.04 3.15 3.21 1yqeA1 PHE 26 HB3 0.09 -0.12 -0.10 -0.04 3.06 2.89 1yqeA1 PHE 26 HD2 -0.03 0.12 -0.39 -0.04 7.28 6.94 1yqeA1 PHE 26 HE2 -0.25 0.07 -0.17 -0.04 7.38 6.99 1yqeA1 PHE 26 HZ -1.99 -0.02 -0.24 -0.04 7.32 5.03 1yqeA1 GLU 27 H 0.17 0.41 0.31 -0.55 8.60 8.94 1yqeA1 GLU 27 HA 0.06 0.10 0.86 -0.75 4.29 4.57 1yqeA1 GLU 27 HB2 0.02 0.04 -0.05 -0.04 2.09 2.05 1yqeA1 GLU 27 HB3 0.01 -0.03 0.16 -0.04 1.99 2.10 1yqeA1 GLU 27 HG2 -0.01 0.08 -0.21 -0.04 2.34 2.16 1yqeA1 GLU 27 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 1yqeA1 GLU 28 H 0.02 0.12 0.14 -0.55 8.60 8.33 1yqeA1 GLU 28 HA -0.28 0.30 0.85 -0.75 4.29 4.41 1yqeA1 GLU 28 HB2 -0.11 -0.02 0.06 -0.04 2.09 1.98 1yqeA1 GLU 28 HB3 -0.10 -0.04 0.08 -0.04 1.99 1.90 1yqeA1 GLU 28 HG2 -0.32 0.00 -0.20 -0.04 2.34 1.78 1yqeA1 GLU 28 HG3 -1.03 0.03 -0.10 -0.04 2.34 1.21 1yqeA1 LYS 29 H -0.28 0.80 0.43 -0.55 8.42 8.82 1yqeA1 LYS 29 HA -0.11 0.09 0.76 -0.75 4.32 4.31 1yqeA1 LYS 29 HB2 -0.13 -0.01 0.07 -0.04 1.87 1.77 1yqeA1 LYS 29 HB3 -0.10 -0.02 -0.04 -0.04 1.79 1.59 1yqeA1 LYS 29 HG2 -0.06 0.03 -0.01 -0.04 1.46 1.38 1yqeA1 LYS 29 HG3 -0.07 0.05 -0.46 -0.04 1.46 0.94 1yqeA1 LYS 29 HD2 -0.07 -0.00 -0.07 -0.04 1.69 1.52 1yqeA1 LYS 29 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.52 1yqeA1 LYS 29 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1yqeA1 LYS 29 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.86 1yqeA1 ASP 30 H -0.10 0.19 0.11 -0.55 8.40 8.06 1yqeA1 ASP 30 HA -0.12 0.25 1.14 -0.75 4.63 5.15 1yqeA1 ASP 30 HB2 -0.07 -0.04 0.21 -0.04 2.71 2.76 1yqeA1 ASP 30 HB3 -0.08 0.09 0.04 -0.04 2.70 2.72 1yqeA1 VAL 31 H -0.17 0.30 0.14 -0.55 8.24 7.95 1yqeA1 VAL 31 HA -0.16 0.15 0.94 -0.75 4.13 4.31 1yqeA1 VAL 31 HB -0.56 -0.01 0.02 -0.04 2.12 1.53 1yqeA1 VAL 31 HG13 -0.13 0.00 -0.17 -0.04 0.97 0.63 1yqeA1 VAL 31 HG23 -0.72 -0.01 -0.06 -0.04 0.95 0.12 1yqeA1 GLY 32 H -0.09 0.12 0.13 -0.55 8.43 8.04 1yqeA1 GLY 32 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 1yqeA1 GLY 32 HA3 0.03 0.00 0.42 -0.51 4.01 3.95 1yqeA1 GLU 33 H -0.20 0.10 0.20 -0.55 8.60 8.15 1yqeA1 GLU 33 HA -0.19 0.15 0.60 -0.75 4.29 4.09 1yqeA1 GLU 33 HB2 -0.37 -0.08 0.19 -0.04 2.09 1.78 1yqeA1 GLU 33 HB3 -0.23 0.00 0.10 -0.04 1.99 1.82 1yqeA1 GLU 33 HG2 -0.45 -0.00 0.10 -0.04 2.34 1.95 1yqeA1 GLU 33 HG3 -2.07 0.05 -0.11 -0.04 2.34 0.18 1yqeA1 PHE 34 H -0.09 0.44 -0.14 -0.55 8.34 8.00 1yqeA1 PHE 34 HA -0.03 0.25 1.21 -0.75 4.62 5.30 1yqeA1 PHE 34 HB2 -0.11 0.03 -0.01 -0.04 3.15 3.01 1yqeA1 PHE 34 HB3 -0.03 0.02 0.08 -0.04 3.06 3.09 1yqeA1 PHE 34 HD2 0.01 0.09 -0.09 -0.04 7.28 7.26 1yqeA1 PHE 34 HE2 0.16 -0.00 -0.11 -0.04 7.38 7.39 1yqeA1 PHE 34 HZ 0.13 -0.02 -0.06 -0.04 7.32 7.33 1yqeA1 LYS 35 H 0.14 0.49 0.33 -0.55 8.42 8.82 1yqeA1 LYS 35 HA -0.12 0.16 0.89 -0.75 4.32 4.50 1yqeA1 LYS 35 HB2 0.07 -0.10 0.21 -0.04 1.87 2.01 1yqeA1 LYS 35 HB3 -0.16 0.03 0.01 -0.04 1.79 1.62 1yqeA1 LYS 35 HG2 -0.05 0.05 -0.09 -0.04 1.46 1.33 1yqeA1 LYS 35 HG3 0.00 -0.01 -0.22 -0.04 1.46 1.19 1yqeA1 LYS 35 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 1yqeA1 LYS 35 HD3 0.07 -0.06 -0.07 -0.04 1.68 1.58 1yqeA1 LYS 35 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.94 1yqeA1 LYS 35 HE3 0.07 0.01 -0.07 -0.04 2.99 2.97 1yqeA1 LEU 36 H -0.20 0.88 0.41 -0.55 8.37 8.91 1yqeA1 LEU 36 HA -0.06 0.24 1.15 -0.75 4.35 4.93 1yqeA1 LEU 36 HB2 -0.16 -0.00 0.14 -0.04 1.64 1.58 1yqeA1 LEU 36 HB3 -0.14 0.05 0.04 -0.04 1.64 1.55 1yqeA1 LEU 36 HG -0.12 -0.05 -0.08 -0.04 1.64 1.36 1yqeA1 LEU 36 HD13 -0.12 0.00 -0.08 -0.04 0.93 0.70 1yqeA1 LEU 36 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.63 1yqeA1 TYR 37 H 0.15 0.74 0.39 -0.55 8.29 9.01 1yqeA1 TYR 37 HA 0.05 0.16 0.81 -0.75 4.56 4.82 1yqeA1 TYR 37 HB2 -0.13 -0.03 0.14 -0.04 3.06 3.00 1yqeA1 TYR 37 HB3 -0.07 0.01 -0.06 -0.04 2.98 2.82 1yqeA1 TYR 37 HD2 -0.07 0.06 -0.18 -0.04 7.15 6.93 1yqeA1 TYR 37 HE2 -0.05 -0.01 -0.13 -0.04 6.85 6.62 1yqeA1 LEU 38 H 0.14 0.54 0.27 -0.55 8.37 8.77 1yqeA1 LEU 38 HA 0.22 0.21 1.11 -0.75 4.35 5.13 1yqeA1 LEU 38 HB2 -0.00 -0.00 0.09 -0.04 1.64 1.69 1yqeA1 LEU 38 HB3 0.03 0.04 0.07 -0.04 1.64 1.74 1yqeA1 LEU 38 HG -0.10 -0.03 -0.19 -0.04 1.64 1.29 1yqeA1 LEU 38 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 1yqeA1 LEU 38 HD23 -0.54 0.02 -0.12 -0.04 0.89 0.21 1yqeA1 SER 39 H 0.11 0.42 0.28 -0.55 8.46 8.73 1yqeA1 SER 39 HA -0.26 0.22 0.62 -0.75 4.49 4.31 1yqeA1 SER 39 HB2 -0.70 -0.10 0.08 -0.04 3.95 3.20 1yqeA1 SER 39 HB3 -1.73 0.09 -0.36 -0.04 3.93 1.88 1yqeA1 ASP 40 H -0.19 0.17 0.16 -0.55 8.40 8.00 1yqeA1 ASP 40 HA -0.05 0.18 0.68 -0.75 4.63 4.68 1yqeA1 ASP 40 HB2 -0.02 0.04 0.17 -0.04 2.71 2.85 1yqeA1 ASP 40 HB3 -0.03 -0.01 0.09 -0.04 2.70 2.70 1yqeA1 GLU 41 H -0.26 -0.05 -0.29 -0.55 8.60 7.45 1yqeA1 GLU 41 HA -0.01 0.19 0.77 -0.75 4.29 4.49 1yqeA1 GLU 41 HB2 -0.05 -0.07 0.04 -0.04 2.09 1.97 1yqeA1 GLU 41 HB3 -0.13 -0.08 0.09 -0.04 1.99 1.83 1yqeA1 GLU 41 HG2 0.31 0.04 -0.06 -0.04 2.34 2.60 1yqeA1 GLU 41 HG3 0.38 0.04 -0.17 -0.04 2.34 2.55 1yqeA1 PHE 42 H -0.40 0.13 0.08 -0.55 8.34 7.59 1yqeA1 PHE 42 HA -0.24 0.12 0.65 -0.75 4.62 4.40 1yqeA1 PHE 42 HB2 -0.02 0.10 0.17 -0.04 3.15 3.36 1yqeA1 PHE 42 HB3 -0.03 0.08 -0.13 -0.04 3.06 2.94 1yqeA1 PHE 42 HD2 0.09 0.10 -0.21 -0.04 7.28 7.22 1yqeA1 PHE 42 HE2 0.15 -0.01 -0.16 -0.04 7.38 7.32 1yqeA1 PHE 42 HZ 0.22 0.14 -0.04 -0.04 7.32 7.60 1yqeA1 TYR 43 H 0.22 0.66 0.38 -0.55 8.29 9.00 1yqeA1 TYR 43 HA 0.14 0.26 1.07 -0.75 4.56 5.27 1yqeA1 TYR 43 HB2 0.02 0.01 0.04 -0.04 3.06 3.09 1yqeA1 TYR 43 HB3 0.03 -0.02 0.03 -0.04 2.98 2.98 1yqeA1 TYR 43 HD2 0.06 0.04 -0.10 -0.04 7.15 7.10 1yqeA1 TYR 43 HE2 0.03 0.10 0.03 -0.04 6.85 6.98 1yqeA1 ILE 44 H 0.23 0.52 0.38 -0.55 8.25 8.84 1yqeA1 ILE 44 HA 0.07 0.25 1.00 -0.75 4.18 4.74 1yqeA1 ILE 44 HB -0.03 -0.06 0.09 -0.04 1.89 1.85 1yqeA1 ILE 44 HG12 0.12 0.04 -0.06 -0.04 1.49 1.55 1yqeA1 ILE 44 HG13 0.04 -0.02 -0.51 -0.04 1.21 0.68 1yqeA1 ILE 44 HG23 -0.13 -0.01 -0.13 -0.04 0.93 0.62 1yqeA1 ILE 44 HD13 -0.53 -0.01 -0.18 -0.04 0.88 0.12 1yqeA1 ALA 45 H -0.01 0.70 0.42 -0.55 8.40 8.97 1yqeA1 ALA 45 HA 0.06 0.26 1.10 -0.75 4.34 5.01 1yqeA1 ALA 45 HB3 -0.15 -0.01 -0.04 -0.04 1.41 1.17 1yqeA1 GLU 46 H 0.15 0.62 0.37 -0.55 8.60 9.19 1yqeA1 GLU 46 HA 0.11 0.23 0.99 -0.75 4.29 4.86 1yqeA1 GLU 46 HB2 0.26 0.06 0.02 -0.04 2.09 2.39 1yqeA1 GLU 46 HB3 0.15 -0.07 0.13 -0.04 1.99 2.16 1yqeA1 GLU 46 HG2 0.08 -0.07 -0.10 -0.04 2.34 2.21 1yqeA1 GLU 46 HG3 0.07 0.01 -0.15 -0.04 2.34 2.23 1yqeA1 THR 47 H 0.13 0.52 0.43 -0.55 8.28 8.81 1yqeA1 THR 47 HA 0.13 0.29 0.97 -0.75 4.39 5.04 1yqeA1 THR 47 HB 0.52 0.08 -0.11 -0.04 4.32 4.78 1yqeA1 THR 47 HG23 0.18 0.08 -0.05 -0.04 1.22 1.39 1yqeA1 LYS 48 H -0.03 0.29 0.21 -0.55 8.42 8.34 1yqeA1 LYS 48 HA 0.02 0.01 0.74 -0.75 4.32 4.34 1yqeA1 LYS 48 HB2 -0.04 0.05 0.11 -0.04 1.87 1.95 1yqeA1 LYS 48 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.86 1yqeA1 LYS 48 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.38 1yqeA1 LYS 48 HG3 -0.03 0.09 0.01 -0.04 1.46 1.50 1yqeA1 LYS 48 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1yqeA1 LYS 48 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1yqeA1 LYS 48 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.89 1yqeA1 LYS 48 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.91 1yqeA1 GLU 49 H 0.06 0.01 -0.19 -0.55 8.60 7.93 1yqeA1 GLU 49 HA 0.05 0.11 0.49 -0.75 4.29 4.19 1yqeA1 GLU 49 HB2 0.13 -0.01 -0.12 -0.04 2.09 2.05 1yqeA1 GLU 49 HB3 0.11 0.08 -0.11 -0.04 1.99 2.03 1yqeA1 GLU 49 HG2 0.04 0.04 -0.03 -0.04 2.34 2.34 1yqeA1 GLU 49 HG3 0.02 -0.09 0.01 -0.04 2.34 2.24 1yqeA1 ARG 50 H 0.10 0.16 0.10 -0.55 8.46 8.27 1yqeA1 ARG 50 HA 0.08 0.06 0.50 -0.75 4.34 4.23 1yqeA1 ARG 50 HB2 0.13 0.10 0.10 -0.04 1.90 2.18 1yqeA1 ARG 50 HB3 0.33 -0.02 0.11 -0.04 1.80 2.18 1yqeA1 ARG 50 HG2 0.29 0.07 -0.04 -0.04 1.67 1.95 1yqeA1 ARG 50 HG3 0.09 -0.19 -0.17 -0.04 1.67 1.35 1yqeA1 ARG 50 HD2 0.03 -0.05 0.06 -0.04 3.22 3.22 1yqeA1 ARG 50 HD3 0.05 0.07 0.01 -0.04 3.22 3.31 1yqeA1 LEU 51 H 0.07 0.16 0.11 -0.55 8.37 8.16 1yqeA1 LEU 51 HA 0.07 0.10 0.23 -0.75 4.35 4.00 1yqeA1 LEU 51 HB2 0.15 -0.03 0.06 -0.04 1.64 1.77 1yqeA1 LEU 51 HB3 0.03 0.10 -0.06 -0.04 1.64 1.66 1yqeA1 LEU 51 HG 0.08 -0.08 0.07 -0.04 1.64 1.67 1yqeA1 LEU 51 HD13 0.09 0.02 -0.05 -0.04 0.93 0.94 1yqeA1 LEU 51 HD23 0.15 0.02 -0.20 -0.04 0.89 0.81 1yqeA1 ILE 52 H -0.05 0.07 -0.21 -0.55 8.25 7.51 1yqeA1 ILE 52 HA -0.17 0.31 -0.19 -0.75 4.18 3.37 1yqeA1 ILE 52 HB -0.41 0.20 0.06 -0.04 1.89 1.69 1yqeA1 ILE 52 HG12 -0.18 -0.13 -0.08 -0.04 1.49 1.06 1yqeA1 ILE 52 HG13 -0.92 -0.01 -0.30 -0.04 1.21 -0.06 1yqeA1 ILE 52 HG23 -0.21 0.05 0.00 -0.04 0.93 0.73 1yqeA1 ILE 52 HD13 -0.29 0.00 -0.09 -0.04 0.88 0.46 1yqeA1 TYR 53 H 0.06 0.35 -0.61 -0.55 8.29 7.53 1yqeA1 TYR 53 HA 0.01 0.02 0.89 -0.75 4.56 4.73 1yqeA1 TYR 53 HB2 0.02 0.07 0.03 -0.04 3.06 3.14 1yqeA1 TYR 53 HB3 0.02 0.01 0.16 -0.04 2.98 3.13 1yqeA1 TYR 53 HD2 0.00 -0.03 -0.01 -0.04 7.15 7.07 1yqeA1 TYR 53 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.76 1yqeA1 ALA 54 H 0.07 0.62 -0.28 -0.55 8.40 8.26 1yqeA1 ALA 54 HA 0.15 0.12 0.42 -0.75 4.34 4.28 1yqeA1 ALA 54 HB3 0.13 0.02 0.06 -0.04 1.41 1.58 1yqeA1 ASP 55 H 0.10 0.35 -0.48 -0.55 8.40 7.82 1yqeA1 ASP 55 HA -0.01 -0.07 0.34 -0.75 4.63 4.13 1yqeA1 ASP 55 HB2 0.09 0.12 0.12 -0.04 2.71 2.99 1yqeA1 ASP 55 HB3 -0.10 0.09 0.01 -0.04 2.70 2.65 1yqeA1 HIS 56 H -0.13 0.60 0.31 -0.55 8.41 8.65 1yqeA1 HIS 56 HA 0.12 0.06 0.47 -0.75 4.63 4.52 1yqeA1 HIS 56 HB2 0.10 0.25 -0.01 -0.04 3.26 3.57 1yqeA1 HIS 56 HB3 0.10 -0.05 0.21 -0.04 3.20 3.41 1yqeA1 HIS 56 HD2 0.07 0.02 -0.16 -0.04 6.97 6.87 1yqeA1 HIS 56 HE1 0.06 0.04 -0.02 -0.04 7.75 7.79 1yqeA1 ILE 57 H 0.19 0.47 -0.29 -0.55 8.25 8.07 1yqeA1 ILE 57 HA 0.26 0.06 0.35 -0.75 4.18 4.09 1yqeA1 ILE 57 HB 0.23 0.12 0.04 -0.04 1.89 2.24 1yqeA1 ILE 57 HG12 0.13 -0.01 -0.05 -0.04 1.49 1.51 1yqeA1 ILE 57 HG13 0.41 -0.03 0.02 -0.04 1.21 1.57 1yqeA1 ILE 57 HG23 0.29 -0.00 -0.12 -0.04 0.93 1.06 1yqeA1 ILE 57 HD13 0.32 -0.01 -0.09 -0.04 0.88 1.07 1yqeA1 ASP 58 H 0.21 0.07 -0.24 -0.55 8.40 7.89 1yqeA1 ASP 58 HA 0.26 0.13 0.40 -0.75 4.63 4.67 1yqeA1 ASP 58 HB2 0.26 0.15 -0.00 -0.04 2.71 3.08 1yqeA1 ASP 58 HB3 0.23 0.06 0.05 -0.04 2.70 3.00 1yqeA1 GLU 59 H 0.19 0.10 -0.22 -0.55 8.60 8.12 1yqeA1 GLU 59 HA 0.09 0.14 0.40 -0.75 4.29 4.16 1yqeA1 GLU 59 HB2 0.14 0.12 0.11 -0.04 2.09 2.42 1yqeA1 GLU 59 HB3 0.08 0.03 0.02 -0.04 1.99 2.07 1yqeA1 GLU 59 HG2 0.11 0.06 0.02 -0.04 2.34 2.49 1yqeA1 GLU 59 HG3 0.21 -0.15 0.09 -0.04 2.34 2.44 1yqeA1 LYS 60 H 0.18 0.30 -0.20 -0.55 8.42 8.14 1yqeA1 LYS 60 HA 0.14 0.06 0.41 -0.75 4.32 4.17 1yqeA1 LYS 60 HB2 0.33 0.09 0.12 -0.04 1.87 2.37 1yqeA1 LYS 60 HB3 0.48 -0.07 0.00 -0.04 1.79 2.16 1yqeA1 LYS 60 HG2 0.19 -0.02 0.01 -0.04 1.46 1.59 1yqeA1 LYS 60 HG3 0.21 0.21 0.06 -0.04 1.46 1.90 1yqeA1 LYS 60 HD2 0.31 -0.04 -0.08 -0.04 1.69 1.84 1yqeA1 LYS 60 HD3 0.27 -0.06 -0.03 -0.04 1.68 1.82 1yqeA1 LYS 60 HE2 0.14 -0.03 -0.04 -0.04 2.99 3.02 1yqeA1 LYS 60 HE3 0.20 0.08 -0.11 -0.04 2.99 3.12 1yqeA1 LEU 61 H 0.09 0.52 -0.14 -0.55 8.37 8.28 1yqeA1 LEU 61 HA -0.03 0.00 0.46 -0.75 4.35 4.04 1yqeA1 LEU 61 HB2 0.06 0.10 0.09 -0.04 1.64 1.85 1yqeA1 LEU 61 HB3 -0.11 -0.01 -0.06 -0.04 1.64 1.43 1yqeA1 LEU 61 HG -0.73 -0.02 -0.01 -0.04 1.64 0.83 1yqeA1 LEU 61 HD13 -0.28 -0.01 -0.15 -0.04 0.93 0.45 1yqeA1 LEU 61 HD23 -0.92 -0.01 -0.07 -0.04 0.89 -0.16 1yqeA1 ALA 62 H 0.17 0.40 -0.31 -0.55 8.40 8.11 1yqeA1 ALA 62 HA 0.10 0.32 0.45 -0.75 4.34 4.46 1yqeA1 ALA 62 HB3 -0.10 0.02 0.13 -0.04 1.41 1.42 1yqeA1 LYS 63 H -0.10 0.22 -0.78 -0.55 8.42 7.22 1yqeA1 LYS 63 HA -0.16 0.08 0.52 -0.75 4.32 4.01 1yqeA1 LYS 63 HB2 -0.22 0.00 0.08 -0.04 1.87 1.69 1yqeA1 LYS 63 HB3 -0.77 0.12 0.08 -0.04 1.79 1.18 1yqeA1 LYS 63 HG2 -0.63 -0.01 -0.15 -0.04 1.46 0.63 1yqeA1 LYS 63 HG3 -0.23 -0.02 0.06 -0.04 1.46 1.23 1yqeA1 LYS 63 HD2 -0.15 -0.02 0.01 -0.04 1.69 1.49 1yqeA1 LYS 63 HD3 -0.46 -0.01 -0.00 -0.04 1.68 1.17 1yqeA1 LYS 63 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.84 1yqeA1 LYS 63 HE3 -0.07 0.00 -0.00 -0.04 2.99 2.88 1yqeA1 TYR 64 H -0.05 0.40 -0.11 -0.55 8.29 7.98 1yqeA1 TYR 64 HA 0.01 0.17 0.87 -0.75 4.56 4.85 1yqeA1 TYR 64 HB2 -0.02 0.06 0.01 -0.04 3.06 3.06 1yqeA1 TYR 64 HB3 -0.01 -0.06 0.04 -0.04 2.98 2.91 1yqeA1 TYR 64 HD2 0.02 0.06 -0.01 -0.04 7.15 7.18 1yqeA1 TYR 64 HE2 0.19 -0.03 -0.06 -0.04 6.85 6.91 1yqeA1 ILE 65 H 0.14 0.37 0.03 -0.55 8.25 8.25 1yqeA1 ILE 65 HA 0.07 0.11 0.58 -0.75 4.18 4.20 1yqeA1 ILE 65 HB 0.11 0.06 -0.11 -0.04 1.89 1.91 1yqeA1 ILE 65 HG12 0.08 -0.06 -0.17 -0.04 1.49 1.29 1yqeA1 ILE 65 HG13 0.38 0.04 -0.23 -0.04 1.21 1.35 1yqeA1 ILE 65 HG23 -0.26 -0.01 -0.17 -0.04 0.93 0.45 1yqeA1 ILE 65 HD13 -0.12 -0.01 -0.20 -0.04 0.88 0.51 1yqeA1 ASP 66 H 0.21 0.12 0.08 -0.55 8.40 8.26 1yqeA1 ASP 66 HA -0.06 0.24 0.69 -0.75 4.63 4.75 1yqeA1 ASP 66 HB2 0.13 -0.06 0.08 -0.04 2.71 2.81 1yqeA1 ASP 66 HB3 0.07 -0.04 -0.27 -0.04 2.70 2.42 1yqeA1 PHE 67 H -0.44 0.36 0.07 -0.55 8.34 7.78 1yqeA1 PHE 67 HA 0.01 0.12 0.68 -0.75 4.62 4.67 1yqeA1 PHE 67 HB2 0.03 0.01 0.02 -0.04 3.15 3.17 1yqeA1 PHE 67 HB3 0.16 -0.00 -0.30 -0.04 3.06 2.88 1yqeA1 PHE 67 HD2 0.05 -0.01 -0.50 -0.04 7.28 6.78 1yqeA1 PHE 67 HE2 -0.01 -0.04 -0.31 -0.04 7.38 6.97 1yqeA1 PHE 67 HZ -0.01 0.03 0.01 -0.04 7.32 7.31 1yqeA1 GLU 68 H 0.10 0.48 0.17 -0.55 8.60 8.81 1yqeA1 GLU 68 HA 0.02 0.11 0.76 -0.75 4.29 4.42 1yqeA1 GLU 68 HB2 0.04 -0.05 0.04 -0.04 2.09 2.08 1yqeA1 GLU 68 HB3 0.05 0.08 -0.11 -0.04 1.99 1.96 1yqeA1 GLU 68 HG2 0.03 0.07 -0.36 -0.04 2.34 2.04 1yqeA1 GLU 68 HG3 0.04 -0.06 -0.23 -0.04 2.34 2.05 1yqeA1 GLU 69 H 0.20 0.18 0.07 -0.55 8.60 8.50 1yqeA1 GLU 69 HA 0.12 0.18 0.46 -0.75 4.29 4.30 1yqeA1 GLU 69 HB2 0.04 0.10 0.02 -0.04 2.09 2.21 1yqeA1 GLU 69 HB3 0.05 0.10 -0.29 -0.04 1.99 1.82 1yqeA1 GLU 69 HG2 0.02 -0.06 -0.16 -0.04 2.34 2.10 1yqeA1 GLU 69 HG3 -0.01 -0.06 -0.50 -0.04 2.34 1.73 1yqeA1 ILE 70 H -0.02 0.75 0.30 -0.55 8.25 8.73 1yqeA1 ILE 70 HA -0.24 0.37 1.13 -0.75 4.18 4.69 1yqeA1 ILE 70 HB -0.38 0.00 0.07 -0.04 1.89 1.55 1yqeA1 ILE 70 HG12 -0.46 0.05 -0.16 -0.04 1.49 0.89 1yqeA1 ILE 70 HG13 0.04 0.00 -0.38 -0.04 1.21 0.84 1yqeA1 ILE 70 HG23 -1.17 -0.03 -0.24 -0.04 0.93 -0.55 1yqeA1 ILE 70 HD13 -0.06 -0.03 -0.13 -0.04 0.88 0.62 1yqeA1 LEU 71 H -0.28 0.72 0.33 -0.55 8.37 8.59 1yqeA1 LEU 71 HA 0.06 0.18 0.93 -0.75 4.35 4.77 1yqeA1 LEU 71 HB2 -0.28 -0.04 0.13 -0.04 1.64 1.41 1yqeA1 LEU 71 HB3 -0.53 0.01 -0.00 -0.04 1.64 1.08 1yqeA1 LEU 71 HG -0.17 0.04 -0.16 -0.04 1.64 1.31 1yqeA1 LEU 71 HD13 -0.16 -0.01 -0.27 -0.04 0.93 0.45 1yqeA1 LEU 71 HD23 -0.70 0.01 -0.10 -0.04 0.89 0.05 1yqeA1 PHE 72 H -0.11 0.60 0.27 -0.55 8.34 8.55 1yqeA1 PHE 72 HA -0.24 0.13 0.80 -0.75 4.62 4.55 1yqeA1 PHE 72 HB2 -1.32 0.02 0.19 -0.04 3.15 2.00 1yqeA1 PHE 72 HB3 -0.92 -0.06 -0.03 -0.04 3.06 2.02 1yqeA1 PHE 72 HD2 -0.41 0.05 -0.08 -0.04 7.28 6.80 1yqeA1 PHE 72 HE2 -0.03 0.00 -0.10 -0.04 7.38 7.22 1yqeA1 PHE 72 HZ 0.01 -0.06 -0.10 -0.04 7.32 7.13 1yqeA1 ALA 73 H 0.01 0.75 0.45 -0.55 8.40 9.06 1yqeA1 ALA 73 HA 0.09 0.32 0.94 -0.75 4.34 4.94 1yqeA1 ALA 73 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.44 1yqeA1 SER 74 H 0.14 0.66 0.28 -0.55 8.46 8.99 1yqeA1 SER 74 HA 0.04 -0.06 0.74 -0.75 4.49 4.46 1yqeA1 SER 74 HB2 0.13 0.01 -0.08 -0.04 3.95 3.97 1yqeA1 SER 74 HB3 0.29 0.06 -0.19 -0.04 3.93 4.05 1yqeA1 ARG 75 H -0.13 0.02 0.18 -0.55 8.46 7.99 1yqeA1 ARG 75 HA -0.00 0.19 0.76 -0.75 4.34 4.53 1yqeA1 ARG 75 HB2 -1.63 0.11 0.08 -0.04 1.90 0.41 1yqeA1 ARG 75 HB3 -0.63 -0.19 0.14 -0.04 1.80 1.08 1yqeA1 ARG 75 HG2 -0.42 -0.08 0.12 -0.04 1.67 1.24 1yqeA1 ARG 75 HG3 -0.61 0.05 -0.24 -0.04 1.67 0.83 1yqeA1 ARG 75 HD2 -2.85 0.05 -0.08 -0.04 3.22 0.30 1yqeA1 ARG 75 HD3 -1.14 -0.12 0.05 -0.04 3.22 1.97 1yqeA1 HIS 76 H 0.30 0.65 0.22 -0.55 8.41 9.04 1yqeA1 HIS 76 HA 0.08 0.16 0.77 -0.75 4.63 4.89 1yqeA1 HIS 76 HB2 0.17 0.05 -0.28 -0.04 3.26 3.17 1yqeA1 HIS 76 HB3 0.22 -0.02 -0.30 -0.04 3.20 3.06 1yqeA1 HIS 76 HD2 0.16 -0.05 -0.23 -0.04 6.97 6.80 1yqeA1 HIS 76 HE1 0.07 -0.01 -0.11 -0.04 7.75 7.65 1yqeA1 SER 77 H -0.14 0.20 0.06 -0.55 8.46 8.03 1yqeA1 SER 77 HA 0.30 0.41 1.00 -0.75 4.49 5.44 1yqeA1 SER 77 HB2 0.16 -0.05 -0.03 -0.04 3.95 3.99 1yqeA1 SER 77 HB3 -0.02 -0.01 0.10 -0.04 3.93 3.96 1yqeA1 SER 78 H -0.02 0.58 0.33 -0.55 8.46 8.80 1yqeA1 SER 78 HA -0.07 0.15 0.75 -0.75 4.49 4.57 1yqeA1 SER 78 HB2 -0.03 0.15 -0.23 -0.04 3.95 3.80 1yqeA1 SER 78 HB3 0.06 -0.02 -0.01 -0.04 3.93 3.92 1yqeA1 LYS 79 H -0.03 0.20 0.15 -0.55 8.42 8.19 1yqeA1 LYS 79 HA -0.03 0.15 0.52 -0.75 4.32 4.21 1yqeA1 LYS 79 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 1yqeA1 LYS 79 HB3 -0.03 0.03 0.10 -0.04 1.79 1.84 1yqeA1 LYS 79 HG2 -0.05 -0.07 0.11 -0.04 1.46 1.41 1yqeA1 LYS 79 HG3 -0.03 0.04 -0.12 -0.04 1.46 1.31 1yqeA1 LYS 79 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 1yqeA1 LYS 79 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 1yqeA1 LYS 79 HE2 -0.08 0.02 0.00 -0.04 2.99 2.89 1yqeA1 LYS 79 HE3 -0.11 -0.02 0.02 -0.04 2.99 2.83 1yqeA1 ASP 80 H 0.04 0.00 -0.28 -0.55 8.40 7.61 1yqeA1 ASP 80 HA 0.01 0.19 0.52 -0.75 4.63 4.59 1yqeA1 ASP 80 HB2 0.06 0.08 0.07 -0.04 2.71 2.87 1yqeA1 ASP 80 HB3 0.10 -0.00 0.04 -0.04 2.70 2.80 1yqeA1 GLY 81 H -0.02 0.22 -0.45 -0.55 8.43 7.63 1yqeA1 GLY 81 HA2 -0.08 -0.03 0.21 -0.51 4.01 3.59 1yqeA1 GLY 81 HA3 -0.07 0.09 0.24 -0.51 4.01 3.76 1yqeA1 ARG 82 H -0.02 -0.11 -0.66 -0.55 8.46 7.12 1yqeA1 ARG 82 HA -0.12 0.14 0.42 -0.75 4.34 4.02 1yqeA1 ARG 82 HB2 -0.06 -0.11 -0.14 -0.04 1.90 1.55 1yqeA1 ARG 82 HB3 -0.14 0.13 -0.13 -0.04 1.80 1.62 1yqeA1 ARG 82 HG2 -0.06 0.07 -0.03 -0.04 1.67 1.61 1yqeA1 ARG 82 HG3 -0.02 0.03 -0.11 -0.04 1.67 1.54 1yqeA1 ARG 82 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.13 1yqeA1 ARG 82 HD3 0.03 -0.11 -0.09 -0.04 3.22 3.01 1yqeA1 LYS 83 H -0.28 0.22 0.17 -0.55 8.42 7.97 1yqeA1 LYS 83 HA -0.49 0.22 0.89 -0.75 4.32 4.18 1yqeA1 LYS 83 HB2 -0.71 0.22 0.28 -0.04 1.87 1.62 1yqeA1 LYS 83 HB3 -2.28 -0.02 0.04 -0.04 1.79 -0.51 1yqeA1 LYS 83 HG2 -0.46 -0.09 0.03 -0.04 1.46 0.89 1yqeA1 LYS 83 HG3 -0.34 -0.01 0.07 -0.04 1.46 1.14 1yqeA1 LYS 83 HD2 -0.31 0.12 0.01 -0.04 1.69 1.47 1yqeA1 LYS 83 HD3 -0.47 -0.03 -0.06 -0.04 1.68 1.08 1yqeA1 LYS 83 HE2 -0.15 0.01 0.01 -0.04 2.99 2.82 1yqeA1 LYS 83 HE3 -0.08 0.00 -0.01 -0.04 2.99 2.86 1yqeA1 ILE 84 H -0.14 0.61 0.23 -0.55 8.25 8.39 1yqeA1 ILE 84 HA -0.09 0.24 1.00 -0.75 4.18 4.59 1yqeA1 ILE 84 HB -0.12 0.13 -0.11 -0.04 1.89 1.74 1yqeA1 ILE 84 HG12 -0.01 0.05 -0.36 -0.04 1.49 1.13 1yqeA1 ILE 84 HG13 0.09 -0.13 -0.25 -0.04 1.21 0.88 1yqeA1 ILE 84 HG23 -0.23 -0.03 -0.39 -0.04 0.93 0.24 1yqeA1 ILE 84 HD13 -0.12 -0.01 -0.25 -0.04 0.88 0.45 1yqeA1 PHE 85 H 0.23 0.59 0.37 -0.55 8.34 8.98 1yqeA1 PHE 85 HA 0.26 0.24 0.96 -0.75 4.62 5.32 1yqeA1 PHE 85 HB2 0.37 -0.05 0.14 -0.04 3.15 3.56 1yqeA1 PHE 85 HB3 0.35 0.07 0.04 -0.04 3.06 3.48 1yqeA1 PHE 85 HD2 0.20 0.06 -0.08 -0.04 7.28 7.42 1yqeA1 PHE 85 HE2 -0.06 0.06 -0.06 -0.04 7.38 7.28 1yqeA1 PHE 85 HZ -0.42 -0.06 -0.03 -0.04 7.32 6.78 1yqeA1 THR 86 H 0.31 0.39 0.16 -0.55 8.28 8.59 1yqeA1 THR 86 HA 0.04 0.49 1.19 -0.75 4.39 5.35 1yqeA1 THR 86 HB -0.06 0.05 -0.06 -0.04 4.32 4.21 1yqeA1 THR 86 HG23 -0.18 -0.02 -0.41 -0.04 1.22 0.56 1yqeA1 VAL 87 H 0.08 0.33 0.30 -0.55 8.24 8.40 1yqeA1 VAL 87 HA -0.05 0.45 0.96 -0.75 4.13 4.74 1yqeA1 VAL 87 HB 0.26 -0.07 0.07 -0.04 2.12 2.34 1yqeA1 VAL 87 HG13 -0.15 0.01 -0.07 -0.04 0.97 0.72 1yqeA1 VAL 87 HG23 0.29 0.00 -0.17 -0.04 0.95 1.03 1yqeA1 HIS 88 H -0.15 0.49 0.36 -0.55 8.41 8.56 1yqeA1 HIS 88 HA -0.03 0.12 0.46 -0.75 4.63 4.42 1yqeA1 HIS 88 HB2 0.03 0.19 -0.01 -0.04 3.26 3.43 1yqeA1 HIS 88 HB3 0.01 -0.06 -0.20 -0.04 3.20 2.91 1yqeA1 HIS 88 HD2 0.01 -0.05 -0.28 -0.04 6.97 6.60 1yqeA1 HIS 88 HE1 -0.76 0.10 -0.14 -0.04 7.75 6.90 1yqeA1 VAL 89 H 0.07 0.21 0.19 -0.55 8.24 8.15 1yqeA1 VAL 89 HA -0.03 0.06 0.93 -0.75 4.13 4.33 1yqeA1 VAL 89 HB -0.23 -0.06 0.14 -0.04 2.12 1.93 1yqeA1 VAL 89 HG13 -0.03 0.09 -0.13 -0.04 0.97 0.85 1yqeA1 VAL 89 HG23 -0.12 0.01 0.07 -0.04 0.95 0.88 1yqeA1 SER 90 H 0.10 0.08 0.05 -0.55 8.46 8.14 1yqeA1 SER 90 HA 0.04 0.23 0.51 -0.75 4.49 4.52 1yqeA1 SER 90 HB2 -0.04 -0.01 -0.37 -0.04 3.95 3.48 1yqeA1 SER 90 HB3 -0.29 -0.01 -0.21 -0.04 3.93 3.38 1yqeA1 GLY 91 H 0.07 0.65 -0.04 -0.55 8.43 8.57 1yqeA1 GLY 91 HA2 0.11 0.02 0.37 -0.51 4.01 4.00 1yqeA1 GLY 91 HA3 0.16 0.06 0.64 -0.51 4.01 4.36 1yqeA1 ASN 92 H 0.11 0.76 0.28 -0.55 8.53 9.14 1yqeA1 ASN 92 HA 0.09 0.11 0.98 -0.75 4.76 5.18 1yqeA1 ASN 92 HB2 -0.03 0.16 -0.02 -0.04 2.88 2.95 1yqeA1 ASN 92 HB3 -0.09 0.03 -0.17 -0.04 2.79 2.52 1yqeA1 ASN 92 HD21 -0.01 0.32 -0.15 -0.04 7.03 7.14 1yqeA1 ASN 92 HD22 0.00 0.27 -0.20 -0.04 7.74 7.77 1yqeA1 VAL 93 H -0.07 0.08 0.06 -0.55 8.24 7.76 1yqeA1 VAL 93 HA -0.55 0.25 0.83 -0.75 4.13 3.91 1yqeA1 VAL 93 HB -0.13 -0.16 0.25 -0.04 2.12 2.04 1yqeA1 VAL 93 HG13 -0.33 0.04 -0.05 -0.04 0.97 0.59 1yqeA1 VAL 93 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 1yqeA1 GLY 94 H -0.35 0.10 0.15 -0.55 8.43 7.78 1yqeA1 GLY 94 HA2 -1.08 0.16 0.41 -0.51 4.01 3.00 1yqeA1 GLY 94 HA3 -0.81 0.03 0.35 -0.51 4.01 3.07 1yqeA1 THR 95 H -0.26 0.06 -0.11 -0.55 8.28 7.42 1yqeA1 THR 95 HA -0.20 0.28 0.89 -0.75 4.39 4.60 1yqeA1 THR 95 HB -0.14 0.01 0.02 -0.04 4.32 4.17 1yqeA1 THR 95 HG23 -0.18 0.02 -0.21 -0.04 1.22 0.81 1yqeA1 ALA 96 H -0.13 0.25 -0.05 -0.55 8.40 7.92 1yqeA1 ALA 96 HA -0.08 0.16 0.73 -0.75 4.34 4.40 1yqeA1 ALA 96 HB3 -0.06 0.07 -0.27 -0.04 1.41 1.11 1yqeA1 ASP 97 H -0.20 0.14 -0.18 -0.55 8.40 7.62 1yqeA1 ASP 97 HA -0.34 0.17 0.53 -0.75 4.63 4.24 1yqeA1 ASP 97 HB2 -0.53 -0.03 0.03 -0.04 2.71 2.14 1yqeA1 ASP 97 HB3 -1.15 0.04 0.03 -0.04 2.70 1.59 1yqeA1 PHE 98 H -0.22 0.07 -0.28 -0.55 8.34 7.37 1yqeA1 PHE 98 HA -0.23 0.24 0.84 -0.75 4.62 4.72 1yqeA1 PHE 98 HB2 -1.14 -0.05 0.12 -0.04 3.15 2.05 1yqeA1 PHE 98 HB3 -0.72 0.01 0.15 -0.04 3.06 2.46 1yqeA1 PHE 98 HD2 -0.14 -0.02 -0.01 -0.04 7.28 7.07 1yqeA1 PHE 98 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 1yqeA1 PHE 98 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.21 1yqeA1 GLY 99 H -0.10 0.24 -0.24 -0.55 8.43 7.79 1yqeA1 GLY 99 HA2 -0.11 0.00 0.34 -0.51 4.01 3.73 1yqeA1 GLY 99 HA3 -0.36 0.37 0.77 -0.51 4.01 4.28 1yqeA1 GLY 100 H 0.03 0.10 0.20 -0.55 8.43 8.21 1yqeA1 GLY 100 HA2 0.02 -0.09 0.39 -0.51 4.01 3.81 1yqeA1 GLY 100 HA3 -0.00 0.08 0.44 -0.51 4.01 4.01 1yqeA1 LYS 101 H 0.02 0.10 0.13 -0.55 8.42 8.12 1yqeA1 LYS 101 HA 0.01 0.22 0.85 -0.75 4.32 4.65 1yqeA1 LYS 101 HB2 0.05 0.00 -0.03 -0.04 1.87 1.86 1yqeA1 LYS 101 HB3 0.05 0.12 0.03 -0.04 1.79 1.95 1yqeA1 LYS 101 HG2 0.05 0.07 -0.12 -0.04 1.46 1.43 1yqeA1 LYS 101 HG3 0.04 -0.22 -0.21 -0.04 1.46 1.03 1yqeA1 LYS 101 HD2 0.07 -0.02 -0.06 -0.04 1.69 1.64 1yqeA1 LYS 101 HD3 0.07 0.08 -0.05 -0.04 1.68 1.74 1yqeA1 LYS 101 HE2 0.11 0.03 -0.04 -0.04 2.99 3.06 1yqeA1 LYS 101 HE3 0.08 0.03 -0.04 -0.04 2.99 3.01 1yqeA1 PRO 102 HA -0.16 -0.00 0.18 -0.51 4.44 3.94 1yqeA1 PRO 102 HB2 0.09 0.04 -0.06 -0.04 2.28 2.31 1yqeA1 PRO 102 HB3 -0.16 0.08 -0.05 -0.04 2.02 1.85 1yqeA1 PRO 102 HG2 -0.00 0.05 0.03 -0.04 2.03 2.07 1yqeA1 PRO 102 HG3 -0.06 -0.06 -0.02 -0.04 2.03 1.84 1yqeA1 PRO 102 HD2 0.03 0.12 0.13 -0.04 3.68 3.93 1yqeA1 PRO 102 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 1yqeA1 TYR 103 H -0.54 0.61 0.04 -0.55 8.29 7.85 1yqeA1 TYR 103 HA -0.13 0.08 0.41 -0.75 4.56 4.17 1yqeA1 TYR 103 HB2 0.00 0.07 -0.21 -0.04 3.06 2.88 1yqeA1 TYR 103 HB3 0.03 -0.06 0.17 -0.04 2.98 3.08 1yqeA1 TYR 103 HD2 -0.57 -0.03 -0.09 -0.04 7.15 6.41 1yqeA1 TYR 103 HE2 -0.21 0.11 -0.02 -0.04 6.85 6.69 1yqeA1 SER 104 H 0.13 0.19 -0.19 -0.55 8.46 8.05 1yqeA1 SER 104 HA 0.18 0.14 0.85 -0.75 4.49 4.91 1yqeA1 SER 104 HB2 0.11 0.12 -0.23 -0.04 3.95 3.91 1yqeA1 SER 104 HB3 0.08 -0.12 -0.02 -0.04 3.93 3.83 1yqeA1 LEU 105 H 0.08 0.24 0.15 -0.55 8.37 8.29 1yqeA1 LEU 105 HA 0.08 0.04 1.10 -0.75 4.35 4.82 1yqeA1 LEU 105 HB2 -0.08 0.02 0.01 -0.04 1.64 1.54 1yqeA1 LEU 105 HB3 -0.35 0.16 0.02 -0.04 1.64 1.43 1yqeA1 LEU 105 HG -0.03 -0.06 -0.35 -0.04 1.64 1.16 1yqeA1 LEU 105 HD13 -0.50 -0.01 -0.11 -0.04 0.93 0.27 1yqeA1 LEU 105 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 1yqeA1 ALA 106 H 0.22 0.40 0.24 -0.55 8.40 8.72 1yqeA1 ALA 106 HA 0.13 0.13 0.73 -0.75 4.34 4.58 1yqeA1 ALA 106 HB3 0.18 0.01 0.02 -0.04 1.41 1.58 1yqeA1 LYS 107 H 0.13 0.44 0.19 -0.55 8.42 8.63 1yqeA1 LYS 107 HA 0.14 0.08 0.50 -0.75 4.32 4.28 1yqeA1 LYS 107 HB2 0.09 -0.05 0.10 -0.04 1.87 1.98 1yqeA1 LYS 107 HB3 0.10 0.04 -0.36 -0.04 1.79 1.52 1yqeA1 LYS 107 HG2 0.07 0.04 -0.13 -0.04 1.46 1.40 1yqeA1 LYS 107 HG3 0.07 0.11 -0.17 -0.04 1.46 1.42 1yqeA1 LYS 107 HD2 0.07 0.18 0.16 -0.04 1.69 2.06 1yqeA1 LYS 107 HD3 0.07 -0.13 0.11 -0.04 1.68 1.68 1yqeA1 LYS 107 HE2 0.04 -0.07 0.08 -0.04 2.99 3.00 1yqeA1 LYS 107 HE3 0.05 0.00 0.09 -0.04 2.99 3.09 1yqeA1 PRO 108 HA -0.01 0.31 0.72 -0.51 4.44 4.94 1yqeA1 PRO 108 HB2 -0.08 -0.02 0.16 -0.04 2.28 2.31 1yqeA1 PRO 108 HB3 -0.34 0.02 0.06 -0.04 2.02 1.72 1yqeA1 PRO 108 HG2 0.02 0.13 0.09 -0.04 2.03 2.22 1yqeA1 PRO 108 HG3 -0.04 -0.15 0.04 -0.04 2.03 1.83 1yqeA1 PRO 108 HD2 0.10 0.21 0.07 -0.04 3.68 4.02 1yqeA1 PRO 108 HD3 0.14 0.25 0.18 -0.04 3.65 4.18 1yqeA1 SER 109 H 0.01 0.20 0.06 -0.55 8.46 8.18 1yqeA1 SER 109 HA 0.05 0.24 0.75 -0.75 4.49 4.77 1yqeA1 SER 109 HB2 0.06 0.03 -0.31 -0.04 3.95 3.68 1yqeA1 SER 109 HB3 0.08 -0.06 0.02 -0.04 3.93 3.92 1yqeA1 PRO 110 HA 0.05 0.13 0.44 -0.51 4.44 4.55 1yqeA1 PRO 110 HB2 0.06 0.06 -0.07 -0.04 2.28 2.30 1yqeA1 PRO 110 HB3 0.05 -0.03 -0.22 -0.04 2.02 1.77 1yqeA1 PRO 110 HG2 0.04 0.35 0.01 -0.04 2.03 2.39 1yqeA1 PRO 110 HG3 0.03 -0.06 0.03 -0.04 2.03 1.98 1yqeA1 PRO 110 HD2 0.05 0.17 0.04 -0.04 3.68 3.90 1yqeA1 PRO 110 HD3 0.03 0.14 -0.61 -0.04 3.65 3.16 1yqeA1 GLN 111 H 0.09 0.19 -0.18 -0.55 8.47 8.02 1yqeA1 GLN 111 HA 0.25 0.08 0.41 -0.75 4.36 4.35 1yqeA1 GLN 111 HB2 0.11 -0.01 0.06 -0.04 2.15 2.27 1yqeA1 GLN 111 HB3 0.19 0.10 0.04 -0.04 2.02 2.31 1yqeA1 GLN 111 HG2 0.09 -0.02 0.03 -0.04 2.40 2.46 1yqeA1 GLN 111 HG3 0.08 0.14 0.07 -0.04 2.39 2.64 1yqeA1 GLN 111 HE21 0.12 0.33 -0.16 -0.04 6.97 7.22 1yqeA1 GLN 111 HE22 0.08 0.01 -0.09 -0.04 7.69 7.65 1yqeA1 THR 112 H 0.09 0.13 -0.15 -0.55 8.28 7.81 1yqeA1 THR 112 HA 0.10 0.14 0.36 -0.75 4.39 4.23 1yqeA1 THR 112 HB 0.09 0.05 -0.00 -0.04 4.32 4.42 1yqeA1 THR 112 HG23 0.02 0.00 -0.21 -0.04 1.22 0.99 1yqeA1 MET 113 H 0.11 0.55 -0.16 -0.55 8.47 8.41 1yqeA1 MET 113 HA 0.25 -0.01 0.35 -0.75 4.52 4.35 1yqeA1 MET 113 HB2 0.06 0.14 0.09 -0.04 2.15 2.40 1yqeA1 MET 113 HB3 0.06 -0.08 -0.02 -0.04 2.03 1.95 1yqeA1 MET 113 HG2 -0.08 -0.09 -0.04 -0.04 2.63 2.37 1yqeA1 MET 113 HG3 0.07 0.18 -0.00 -0.04 2.56 2.77 1yqeA1 MET 113 HE3 -0.01 -0.02 -0.10 -0.04 2.10 1.94 1yqeA1 LYS 114 H 0.01 0.45 -0.32 -0.55 8.42 8.02 1yqeA1 LYS 114 HA -0.16 -0.00 0.42 -0.75 4.32 3.83 1yqeA1 LYS 114 HB2 -0.28 -0.01 0.11 -0.04 1.87 1.65 1yqeA1 LYS 114 HB3 -0.31 0.17 0.18 -0.04 1.79 1.79 1yqeA1 LYS 114 HG2 -2.36 -0.05 -0.13 -0.04 1.46 -1.12 1yqeA1 LYS 114 HG3 -1.23 -0.04 -0.26 -0.04 1.46 -0.11 1yqeA1 LYS 114 HD2 -0.45 -0.06 0.10 -0.04 1.69 1.23 1yqeA1 LYS 114 HD3 -0.43 -0.03 -0.03 -0.04 1.68 1.15 1yqeA1 LYS 114 HE2 -1.20 -0.12 -0.18 -0.04 2.99 1.45 1yqeA1 LYS 114 HE3 -1.04 -0.09 -0.02 -0.04 2.99 1.80 1yqeA1 ASN 115 H 0.04 0.61 0.01 -0.55 8.53 8.65 1yqeA1 ASN 115 HA 0.02 -0.00 0.43 -0.75 4.76 4.45 1yqeA1 ASN 115 HB2 0.10 0.06 0.16 -0.04 2.88 3.16 1yqeA1 ASN 115 HB3 0.08 -0.03 0.05 -0.04 2.79 2.85 1yqeA1 ASN 115 HD21 0.27 0.45 -0.01 -0.04 7.03 7.70 1yqeA1 ASN 115 HD22 0.15 -0.03 -0.14 -0.04 7.74 7.69 1yqeA1 TYR 116 H 0.16 0.62 -0.31 -0.55 8.29 8.21 1yqeA1 TYR 116 HA -0.07 0.09 0.40 -0.75 4.56 4.22 1yqeA1 TYR 116 HB2 0.01 -0.00 0.02 -0.04 3.06 3.06 1yqeA1 TYR 116 HB3 0.16 0.17 0.15 -0.04 2.98 3.42 1yqeA1 TYR 116 HD2 -0.02 0.05 -0.27 -0.04 7.15 6.87 1yqeA1 TYR 116 HE2 0.06 0.05 -0.10 -0.04 6.85 6.82 1yqeA1 VAL 117 H 0.03 0.60 -0.07 -0.55 8.24 8.26 1yqeA1 VAL 117 HA -0.51 -0.06 0.37 -0.75 4.13 3.17 1yqeA1 VAL 117 HB -0.18 0.20 0.16 -0.04 2.12 2.26 1yqeA1 VAL 117 HG13 -0.54 -0.03 -0.21 -0.04 0.97 0.15 1yqeA1 VAL 117 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.93 1yqeA1 LEU 118 H -0.21 0.60 -0.14 -0.55 8.37 8.08 1yqeA1 LEU 118 HA -0.19 0.05 0.50 -0.75 4.35 3.96 1yqeA1 LEU 118 HB2 -0.10 0.06 0.10 -0.04 1.64 1.65 1yqeA1 LEU 118 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.49 1yqeA1 LEU 118 HG -0.33 0.17 0.07 -0.04 1.64 1.51 1yqeA1 LEU 118 HD13 -0.27 -0.02 -0.04 -0.04 0.93 0.56 1yqeA1 LEU 118 HD23 -0.18 -0.00 0.01 -0.04 0.89 0.68 1yqeA1 ALA 119 H -0.20 0.49 -0.27 -0.55 8.40 7.88 1yqeA1 ALA 119 HA -0.13 0.02 0.47 -0.75 4.34 3.94 1yqeA1 ALA 119 HB3 -0.16 0.03 0.13 -0.04 1.41 1.36 1yqeA1 LEU 120 H -0.44 0.47 -0.25 -0.55 8.37 7.60 1yqeA1 LEU 120 HA -0.38 0.03 0.48 -0.75 4.35 3.74 1yqeA1 LEU 120 HB2 -0.86 0.04 0.04 -0.04 1.64 0.82 1yqeA1 LEU 120 HB3 -0.58 0.14 0.15 -0.04 1.64 1.31 1yqeA1 LEU 120 HG -0.32 -0.04 -0.26 -0.04 1.64 0.98 1yqeA1 LEU 120 HD13 -0.76 -0.02 -0.10 -0.04 0.93 0.02 1yqeA1 LEU 120 HD23 -0.21 -0.01 -0.09 -0.04 0.89 0.53 1yqeA1 ARG 121 H -0.30 0.73 -0.00 -0.55 8.46 8.34 1yqeA1 ARG 121 HA -0.12 -0.07 0.37 -0.75 4.34 3.77 1yqeA1 ARG 121 HB2 -0.20 0.12 0.18 -0.04 1.90 1.96 1yqeA1 ARG 121 HB3 -0.13 0.15 0.15 -0.04 1.80 1.93 1yqeA1 ARG 121 HG2 -0.05 -0.06 -0.05 -0.04 1.67 1.47 1yqeA1 ARG 121 HG3 -0.05 -0.09 0.07 -0.04 1.67 1.56 1yqeA1 ARG 121 HD2 -0.03 -0.05 0.04 -0.04 3.22 3.14 1yqeA1 ARG 121 HD3 -0.08 0.11 0.11 -0.04 3.22 3.32 1yqeA1 GLU 122 H -0.14 0.40 -0.47 -0.55 8.60 7.85 1yqeA1 GLU 122 HA -0.06 0.00 0.37 -0.75 4.29 3.85 1yqeA1 GLU 122 HB2 -0.08 0.12 0.12 -0.04 2.09 2.21 1yqeA1 GLU 122 HB3 -0.10 0.17 0.03 -0.04 1.99 2.05 1yqeA1 GLU 122 HG2 -0.05 -0.04 -0.01 -0.04 2.34 2.20 1yqeA1 GLU 122 HG3 -0.04 -0.05 0.08 -0.04 2.34 2.29 1yqeA1 ARG 123 H -0.13 0.54 -0.46 -0.55 8.46 7.86 1yqeA1 ARG 123 HA -0.06 0.16 0.94 -0.75 4.34 4.63 1yqeA1 ARG 123 HB2 -0.16 0.09 0.06 -0.04 1.90 1.85 1yqeA1 ARG 123 HB3 -0.09 -0.13 0.11 -0.04 1.80 1.65 1yqeA1 ARG 123 HG2 -0.08 -0.04 -0.08 -0.04 1.67 1.43 1yqeA1 ARG 123 HG3 -0.12 0.14 -0.11 -0.04 1.67 1.54 1yqeA1 ARG 123 HD2 -0.15 0.07 -0.02 -0.04 3.22 3.07 1yqeA1 ARG 123 HD3 -0.09 -0.10 0.01 -0.04 3.22 2.99 1yqeA1 LEU 124 H -0.07 0.44 -0.06 -0.55 8.37 8.14 1yqeA1 LEU 124 HA 0.02 -0.01 0.28 -0.75 4.35 3.89 1yqeA1 LEU 124 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 1yqeA1 LEU 124 HB3 0.10 0.00 -0.05 -0.04 1.64 1.65 1yqeA1 LEU 124 HG -0.08 0.16 -0.26 -0.04 1.64 1.43 1yqeA1 LEU 124 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.96 1yqeA1 LEU 124 HD23 0.17 -0.02 -0.14 -0.04 0.89 0.86 1yqeA1 ASP 125 H 0.01 0.20 -0.40 -0.55 8.40 7.66 1yqeA1 ASP 125 HA 0.05 0.09 0.35 -0.75 4.63 4.37 1yqeA1 ASP 125 HB2 0.01 0.06 -0.02 -0.04 2.71 2.71 1yqeA1 ASP 125 HB3 0.02 -0.03 0.07 -0.04 2.70 2.72 1yqeA1 ARG 126 H 0.02 0.59 -0.42 -0.55 8.46 8.09 1yqeA1 ARG 126 HA 0.02 0.04 0.51 -0.75 4.34 4.15 1yqeA1 ARG 126 HB2 -0.00 0.22 0.10 -0.04 1.90 2.17 1yqeA1 ARG 126 HB3 0.01 -0.10 0.00 -0.04 1.80 1.67 1yqeA1 ARG 126 HG2 0.00 -0.05 0.03 -0.04 1.67 1.61 1yqeA1 ARG 126 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 1yqeA1 ARG 126 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.16 1yqeA1 ARG 126 HD3 -0.03 0.05 0.03 -0.04 3.22 3.23 1yqeA1 LYS 127 H 0.08 0.45 -0.34 -0.55 8.42 8.05 1yqeA1 LYS 127 HA 0.10 0.10 0.76 -0.75 4.32 4.53 1yqeA1 LYS 127 HB2 0.18 0.10 0.12 -0.04 1.87 2.23 1yqeA1 LYS 127 HB3 0.08 -0.12 0.08 -0.04 1.79 1.79 1yqeA1 LYS 127 HG2 0.03 0.02 -0.41 -0.04 1.46 1.06 1yqeA1 LYS 127 HG3 -0.02 -0.04 -0.14 -0.04 1.46 1.22 1yqeA1 LYS 127 HD2 0.04 0.17 0.02 -0.04 1.69 1.87 1yqeA1 LYS 127 HD3 -0.01 -0.08 -0.18 -0.04 1.68 1.38 1yqeA1 LYS 127 HE2 -0.29 -0.09 -0.08 -0.04 2.99 2.49 1yqeA1 LYS 127 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.88 1yqeA1 PRO 128 HA 0.09 0.14 0.40 -0.51 4.44 4.56 1yqeA1 PRO 128 HB2 0.05 -0.06 0.01 -0.04 2.28 2.24 1yqeA1 PRO 128 HB3 0.05 0.01 0.08 -0.04 2.02 2.11 1yqeA1 PRO 128 HG2 0.04 -0.02 0.04 -0.04 2.03 2.05 1yqeA1 PRO 128 HG3 0.05 0.23 0.06 -0.04 2.03 2.33 1yqeA1 PRO 128 HD2 0.07 -0.01 0.04 -0.04 3.68 3.75 1yqeA1 PRO 128 HD3 0.06 0.26 -0.81 -0.04 3.65 3.12 1yqeA1 GLU 129 H 0.14 0.04 -0.32 -0.55 8.60 7.92 1yqeA1 GLU 129 HA 0.02 0.10 0.48 -0.75 4.29 4.14 1yqeA1 GLU 129 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.11 1yqeA1 GLU 129 HB3 0.05 -0.02 0.06 -0.04 1.99 2.03 1yqeA1 GLU 129 HG2 0.11 0.07 -0.38 -0.04 2.34 2.10 1yqeA1 GLU 129 HG3 0.05 -0.06 -0.05 -0.04 2.34 2.24 1yqeA1 PHE 130 H 0.31 0.54 -0.33 -0.55 8.34 8.31 1yqeA1 PHE 130 HA -0.09 0.20 0.86 -0.75 4.62 4.84 1yqeA1 PHE 130 HB2 0.08 0.20 0.09 -0.04 3.15 3.48 1yqeA1 PHE 130 HB3 -0.17 -0.02 -0.13 -0.04 3.06 2.69 1yqeA1 PHE 130 HD2 -0.54 -0.04 -0.25 -0.04 7.28 6.40 1yqeA1 PHE 130 HE2 -0.19 0.00 -0.04 -0.04 7.38 7.11 1yqeA1 PHE 130 HZ -0.09 -0.08 0.00 -0.04 7.32 7.11 1yqeA1 GLU 131 H -0.00 0.41 0.35 -0.55 8.60 8.80 1yqeA1 GLU 131 HA 0.14 0.19 0.89 -0.75 4.29 4.75 1yqeA1 GLU 131 HB2 -0.02 0.05 -0.11 -0.04 2.09 1.97 1yqeA1 GLU 131 HB3 -0.07 -0.05 0.05 -0.04 1.99 1.87 1yqeA1 GLU 131 HG2 -0.03 0.17 -0.07 -0.04 2.34 2.36 1yqeA1 GLU 131 HG3 0.03 0.01 0.10 -0.04 2.34 2.44 1yqeA1 PHE 132 H 0.23 0.18 0.17 -0.55 8.34 8.37 1yqeA1 PHE 132 HA 0.19 0.19 1.07 -0.75 4.62 5.31 1yqeA1 PHE 132 HB2 0.14 0.00 0.02 -0.04 3.15 3.28 1yqeA1 PHE 132 HB3 0.06 -0.01 0.09 -0.04 3.06 3.16 1yqeA1 PHE 132 HD2 0.11 -0.00 -0.13 -0.04 7.28 7.22 1yqeA1 PHE 132 HE2 0.09 -0.01 -0.18 -0.04 7.38 7.25 1yqeA1 PHE 132 HZ 0.06 -0.02 -0.17 -0.04 7.32 7.15 1yqeA1 THR 133 H -0.98 0.63 0.34 -0.55 8.28 7.73 1yqeA1 THR 133 HA -0.75 0.05 0.59 -0.75 4.39 3.53 1yqeA1 THR 133 HB -0.41 0.03 -0.26 -0.04 4.32 3.63 1yqeA1 THR 133 HG23 -0.59 -0.02 -0.21 -0.04 1.22 0.36 1yqeA1 MET 134 H -0.35 0.11 0.14 -0.55 8.47 7.82 1yqeA1 MET 134 HA -0.10 0.13 0.73 -0.75 4.52 4.52 1yqeA1 MET 134 HB2 -0.13 -0.03 -0.06 -0.04 2.15 1.89 1yqeA1 MET 134 HB3 -0.08 0.07 -0.05 -0.04 2.03 1.93 1yqeA1 MET 134 HG2 0.09 -0.04 -0.05 -0.04 2.63 2.59 1yqeA1 MET 134 HG3 0.01 -0.03 -0.23 -0.04 2.56 2.27 1yqeA1 MET 134 HE3 0.05 0.02 -0.10 -0.04 2.10 2.02 1yqeA1 GLU 135 H 0.00 0.71 0.36 -0.55 8.60 9.12 1yqeA1 GLU 135 HA -0.04 0.14 0.82 -0.75 4.29 4.47 1yqeA1 GLU 135 HB2 0.03 0.04 -0.04 -0.04 2.09 2.07 1yqeA1 GLU 135 HB3 -0.13 0.08 -0.01 -0.04 1.99 1.89 1yqeA1 GLU 135 HG2 0.03 -0.04 -0.06 -0.04 2.34 2.22 1yqeA1 GLU 135 HG3 -0.06 0.01 -0.30 -0.04 2.34 1.96 1yqeA1 VAL 136 H -0.16 0.36 0.15 -0.55 8.24 8.04 1yqeA1 VAL 136 HA -0.11 0.01 0.40 -0.75 4.13 3.68 1yqeA1 VAL 136 HB -0.11 0.06 0.01 -0.04 2.12 2.04 1yqeA1 VAL 136 HG13 -0.15 -0.03 -0.21 -0.04 0.97 0.55 1yqeA1 VAL 136 HG23 -0.16 0.03 -0.07 -0.04 0.95 0.70 1yqeA1 THR 137 H -0.07 0.48 0.38 -0.55 8.28 8.51 1yqeA1 THR 137 HA 0.21 0.30 0.65 -0.75 4.39 4.79 1yqeA1 THR 137 HB 0.01 -0.05 0.20 -0.04 4.32 4.44 1yqeA1 THR 137 HG23 0.27 0.09 -0.29 -0.04 1.22 1.25 1yqeA1 HIS 138 H 0.16 0.43 0.32 -0.55 8.41 8.77 1yqeA1 HIS 138 HA 0.08 0.11 0.53 -0.75 4.63 4.59 1yqeA1 HIS 138 HB2 -0.08 -0.17 0.12 -0.04 3.26 3.10 1yqeA1 HIS 138 HB3 0.01 0.08 -0.14 -0.04 3.20 3.11 1yqeA1 HIS 138 HD2 -0.31 0.50 -0.04 -0.04 6.97 7.09 1yqeA1 HIS 138 HE1 -0.43 -0.05 -0.08 -0.04 7.75 7.14 1yqeA1 HIS 139 H 0.21 -0.02 0.12 -0.55 8.41 8.18 1yqeA1 HIS 139 HA -0.04 -0.11 0.30 -0.75 4.63 4.02 1yqeA1 HIS 139 HB2 -0.52 0.22 -0.08 -0.04 3.26 2.84 1yqeA1 HIS 139 HB3 -0.25 0.11 0.17 -0.04 3.20 3.19 1yqeA1 HIS 139 HD2 0.17 -0.07 0.05 -0.04 6.97 7.08 1yqeA1 HIS 139 HE1 -0.25 -0.01 -0.01 -0.04 7.75 7.43 1yqeA1 GLY 140 H -0.13 0.46 0.10 -0.55 8.43 8.33 1yqeA1 GLY 140 HA2 -0.04 -0.03 0.10 -0.51 4.01 3.53 1yqeA1 GLY 140 HA3 -0.12 0.02 0.16 -0.51 4.01 3.56 1yqeA1 PRO 141 HA -0.03 -0.06 0.26 -0.51 4.44 4.10 1yqeA1 PRO 141 HB2 0.02 -0.08 -0.38 -0.04 2.28 1.80 1yqeA1 PRO 141 HB3 0.00 -0.03 -0.38 -0.04 2.02 1.57 1yqeA1 PRO 141 HG2 0.02 0.03 -0.08 -0.04 2.03 1.96 1yqeA1 PRO 141 HG3 -0.14 0.07 -0.09 -0.04 2.03 1.82 1yqeA1 PRO 141 HD2 0.01 0.11 0.23 -0.04 3.68 3.99 1yqeA1 PRO 141 HD3 -0.03 0.15 -0.14 -0.04 3.65 3.60 1yqeA1 SER 142 H 0.00 -0.02 0.08 -0.55 8.46 7.97 1yqeA1 SER 142 HA 0.07 0.30 0.57 -0.75 4.49 4.68 1yqeA1 SER 142 HB2 0.06 0.12 -0.27 -0.04 3.95 3.82 1yqeA1 SER 142 HB3 0.04 0.06 -0.04 -0.04 3.93 3.95 1yqeA1 GLU 143 H -0.04 -0.09 -0.06 -0.55 8.60 7.86 1yqeA1 GLU 143 HA -0.04 0.33 0.59 -0.75 4.29 4.41 1yqeA1 GLU 143 HB2 -0.54 -0.21 0.24 -0.04 2.09 1.53 1yqeA1 GLU 143 HB3 -0.65 0.12 0.10 -0.04 1.99 1.51 1yqeA1 GLU 143 HG2 -0.07 -0.18 0.04 -0.04 2.34 2.08 1yqeA1 GLU 143 HG3 -0.10 0.08 -0.01 -0.04 2.34 2.27 1yqeA1 ILE 144 H 0.07 0.62 -0.16 -0.55 8.25 8.23 1yqeA1 ILE 144 HA 0.11 -0.04 0.87 -0.75 4.18 4.36 1yqeA1 ILE 144 HB 0.17 0.08 0.02 -0.04 1.89 2.12 1yqeA1 ILE 144 HG12 0.11 -0.19 -0.66 -0.04 1.49 0.71 1yqeA1 ILE 144 HG13 0.25 0.11 -0.19 -0.04 1.21 1.35 1yqeA1 ILE 144 HG23 0.22 0.05 -0.11 -0.04 0.93 1.06 1yqeA1 ILE 144 HD13 0.21 0.05 -0.04 -0.04 0.88 1.06 1yqeA1 SER 145 H 0.12 0.01 0.12 -0.55 8.46 8.16 1yqeA1 SER 145 HA 0.08 0.20 0.79 -0.75 4.49 4.80 1yqeA1 SER 145 HB2 0.08 -0.05 0.05 -0.04 3.95 3.99 1yqeA1 SER 145 HB3 0.06 0.09 0.02 -0.04 3.93 4.06 1yqeA1 LYS 146 H 0.12 -0.19 0.03 -0.55 8.42 7.82 1yqeA1 LYS 146 HA 0.06 0.21 0.56 -0.75 4.32 4.40 1yqeA1 LYS 146 HB2 0.18 -0.22 0.02 -0.04 1.87 1.80 1yqeA1 LYS 146 HB3 0.16 0.15 -0.11 -0.04 1.79 1.94 1yqeA1 LYS 146 HG2 0.03 -0.14 -0.04 -0.04 1.46 1.27 1yqeA1 LYS 146 HG3 0.08 -0.04 -0.06 -0.04 1.46 1.40 1yqeA1 LYS 146 HD2 -0.01 0.07 -0.15 -0.04 1.69 1.56 1yqeA1 LYS 146 HD3 0.00 0.06 0.04 -0.04 1.68 1.74 1yqeA1 LYS 146 HE2 -0.14 0.03 0.12 -0.04 2.99 2.96 1yqeA1 LYS 146 HE3 -0.11 -0.11 -0.01 -0.04 2.99 2.73 1yqeA1 PRO 147 HA 0.07 0.21 0.22 -0.51 4.44 4.43 1yqeA1 PRO 147 HB2 0.06 -0.12 0.13 -0.04 2.28 2.31 1yqeA1 PRO 147 HB3 0.05 0.15 0.15 -0.04 2.02 2.33 1yqeA1 PRO 147 HG2 0.04 0.02 0.18 -0.04 2.03 2.23 1yqeA1 PRO 147 HG3 0.05 0.08 0.15 -0.04 2.03 2.27 1yqeA1 PRO 147 HD2 0.06 0.41 0.37 -0.04 3.68 4.48 1yqeA1 PRO 147 HD3 0.05 0.09 0.31 -0.04 3.65 4.06 1yqeA1 SER 148 H 0.08 0.51 0.20 -0.55 8.46 8.70 1yqeA1 SER 148 HA 0.04 0.25 0.68 -0.75 4.49 4.70 1yqeA1 SER 148 HB2 0.10 -0.13 0.15 -0.04 3.95 4.03 1yqeA1 SER 148 HB3 0.09 0.05 -0.28 -0.04 3.93 3.75 1yqeA1 ALA 149 H 0.10 0.39 0.36 -0.55 8.40 8.71 1yqeA1 ALA 149 HA 0.04 0.06 0.58 -0.75 4.34 4.26 1yqeA1 ALA 149 HB3 -0.17 0.02 -0.01 -0.04 1.41 1.22 1yqeA1 PHE 150 H -0.16 0.84 0.43 -0.55 8.34 8.89 1yqeA1 PHE 150 HA 0.05 0.20 1.03 -0.75 4.62 5.14 1yqeA1 PHE 150 HB2 -0.89 0.06 0.09 -0.04 3.15 2.36 1yqeA1 PHE 150 HB3 -0.10 -0.04 -0.15 -0.04 3.06 2.74 1yqeA1 PHE 150 HD2 -0.13 -0.04 -0.16 -0.04 7.28 6.91 1yqeA1 PHE 150 HE2 -0.33 -0.07 -0.11 -0.04 7.38 6.82 1yqeA1 PHE 150 HZ -0.71 -0.02 -0.13 -0.04 7.32 6.43 1yqeA1 TYR 151 H 0.19 0.82 0.33 -0.55 8.29 9.08 1yqeA1 TYR 151 HA -0.03 0.26 0.95 -0.75 4.56 4.98 1yqeA1 TYR 151 HB2 -0.16 -0.02 0.17 -0.04 3.06 3.01 1yqeA1 TYR 151 HB3 -0.38 0.02 0.04 -0.04 2.98 2.62 1yqeA1 TYR 151 HD2 -1.15 0.10 -0.07 -0.04 7.15 5.99 1yqeA1 TYR 151 HE2 -0.26 0.04 -0.04 -0.04 6.85 6.55 1yqeA1 GLU 152 H 0.23 0.59 0.24 -0.55 8.60 9.11 1yqeA1 GLU 152 HA 0.23 0.35 1.15 -0.75 4.29 5.26 1yqeA1 GLU 152 HB2 0.24 -0.10 -0.26 -0.04 2.09 1.93 1yqeA1 GLU 152 HB3 0.25 -0.08 -0.38 -0.04 1.99 1.74 1yqeA1 GLU 152 HG2 0.29 -0.02 -0.50 -0.04 2.34 2.07 1yqeA1 GLU 152 HG3 0.26 0.01 -0.61 -0.04 2.34 1.95 1yqeA1 ILE 153 H 0.26 0.25 0.25 -0.55 8.25 8.47 1yqeA1 ILE 153 HA 0.32 0.31 1.01 -0.75 4.18 5.07 1yqeA1 ILE 153 HB 0.32 -0.15 0.11 -0.04 1.89 2.12 1yqeA1 ILE 153 HG12 0.45 0.11 -0.13 -0.04 1.49 1.88 1yqeA1 ILE 153 HG13 0.30 -0.04 -0.32 -0.04 1.21 1.10 1yqeA1 ILE 153 HG23 0.27 0.02 -0.16 -0.04 0.93 1.02 1yqeA1 ILE 153 HD13 0.21 -0.01 -0.19 -0.04 0.88 0.84 1yqeA1 GLY 154 H 0.24 0.80 0.30 -0.55 8.43 9.22 1yqeA1 GLY 154 HA2 0.45 0.06 0.04 -0.51 4.01 4.05 1yqeA1 GLY 154 HA3 0.38 0.08 0.73 -0.51 4.01 4.68 1yqeA1 SER 155 H -0.09 -0.21 0.23 -0.55 8.46 7.84 1yqeA1 SER 155 HA 0.21 0.33 0.46 -0.75 4.49 4.75 1yqeA1 SER 155 HB2 -0.04 0.03 -0.08 -0.04 3.95 3.83 1yqeA1 SER 155 HB3 0.00 -0.15 0.17 -0.04 3.93 3.90 1yqeA1 THR 156 H -0.36 -0.03 0.20 -0.55 8.28 7.54 1yqeA1 THR 156 HA -0.87 0.30 1.01 -0.75 4.39 4.07 1yqeA1 THR 156 HB -0.45 0.00 0.23 -0.04 4.32 4.06 1yqeA1 THR 156 HG23 -0.20 0.07 -0.09 -0.04 1.22 0.96 1yqeA1 GLU 157 H -1.02 0.25 0.18 -0.55 8.60 7.47 1yqeA1 GLU 157 HA -0.73 0.05 0.39 -0.75 4.29 3.25 1yqeA1 GLU 157 HB2 -0.33 0.04 0.16 -0.04 2.09 1.91 1yqeA1 GLU 157 HB3 -0.26 0.04 0.08 -0.04 1.99 1.81 1yqeA1 GLU 157 HG2 0.02 0.07 0.00 -0.04 2.34 2.39 1yqeA1 GLU 157 HG3 0.00 0.02 -0.06 -0.04 2.34 2.26 1yqeA1 GLU 158 H -0.37 0.06 -0.25 -0.55 8.60 7.49 1yqeA1 GLU 158 HA -0.09 0.12 0.37 -0.75 4.29 3.93 1yqeA1 GLU 158 HB2 -0.19 -0.08 0.05 -0.04 2.09 1.83 1yqeA1 GLU 158 HB3 -0.09 0.10 -0.07 -0.04 1.99 1.89 1yqeA1 GLU 158 HG2 -0.13 -0.06 0.03 -0.04 2.34 2.14 1yqeA1 GLU 158 HG3 -0.10 0.07 0.02 -0.04 2.34 2.29 1yqeA1 GLU 159 H -0.29 0.10 -0.27 -0.55 8.60 7.58 1yqeA1 GLU 159 HA 0.15 0.14 0.53 -0.75 4.29 4.35 1yqeA1 GLU 159 HB2 -0.04 -0.08 -0.23 -0.04 2.09 1.70 1yqeA1 GLU 159 HB3 0.27 0.10 -0.17 -0.04 1.99 2.15 1yqeA1 GLU 159 HG2 -0.19 0.38 0.11 -0.04 2.34 2.59 1yqeA1 GLU 159 HG3 -0.04 0.05 -0.03 -0.04 2.34 2.27 1yqeA1 TRP 160 H -0.22 0.34 -0.08 -0.55 7.97 7.46 1yqeA1 TRP 160 HA 0.08 0.08 0.35 -0.75 4.62 4.37 1yqeA1 TRP 160 HB2 0.04 0.07 0.04 -0.04 3.23 3.34 1yqeA1 TRP 160 HB3 0.05 -0.22 0.05 -0.04 3.23 3.07 1yqeA1 TRP 160 HD1 0.09 0.11 -0.09 -0.04 7.22 7.28 1yqeA1 TRP 160 HE1 0.03 0.37 -0.11 -0.04 10.20 10.45 1yqeA1 TRP 160 HE3 0.02 0.04 -0.00 -0.04 7.59 7.60 1yqeA1 TRP 160 HZ2 -0.05 0.11 -0.13 -0.04 7.44 7.33 1yqeA1 TRP 160 HZ3 0.00 0.05 0.00 -0.04 7.13 7.15 1yqeA1 TRP 160 HH2 -0.02 0.04 -0.01 -0.04 7.19 7.15 1yqeA1 LYS 161 H 0.14 0.41 -0.39 -0.55 8.42 8.02 1yqeA1 LYS 161 HA 0.13 0.12 0.52 -0.75 4.32 4.34 1yqeA1 LYS 161 HB2 0.06 0.10 0.02 -0.04 1.87 2.00 1yqeA1 LYS 161 HB3 0.07 -0.03 0.09 -0.04 1.79 1.88 1yqeA1 LYS 161 HG2 0.12 -0.03 -0.05 -0.04 1.46 1.46 1yqeA1 LYS 161 HG3 0.14 0.04 0.01 -0.04 1.46 1.61 1yqeA1 LYS 161 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 1yqeA1 LYS 161 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1yqeA1 LYS 161 HE2 0.09 -0.08 -0.02 -0.04 2.99 2.94 1yqeA1 LYS 161 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 1yqeA1 ASP 162 H 0.13 0.30 -0.60 -0.55 8.40 7.69 1yqeA1 ASP 162 HA 0.07 0.00 0.45 -0.75 4.63 4.40 1yqeA1 ASP 162 HB2 0.14 0.10 0.21 -0.04 2.71 3.12 1yqeA1 ASP 162 HB3 0.10 0.06 0.20 -0.04 2.70 3.02 1yqeA1 ARG 163 H 0.05 0.20 0.28 -0.55 8.46 8.43 1yqeA1 ARG 163 HA 0.04 0.12 0.36 -0.75 4.34 4.11 1yqeA1 ARG 163 HB2 0.03 0.00 0.21 -0.04 1.90 2.10 1yqeA1 ARG 163 HB3 0.03 0.02 -0.03 -0.04 1.80 1.78 1yqeA1 ARG 163 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 1yqeA1 ARG 163 HG3 0.02 0.02 0.04 -0.04 1.67 1.70 1yqeA1 ARG 163 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 1yqeA1 ARG 163 HD3 0.03 0.05 0.09 -0.04 3.22 3.34 1yqeA1 GLU 164 H 0.03 0.11 -0.04 -0.55 8.60 8.15 1yqeA1 GLU 164 HA 0.02 0.14 0.46 -0.75 4.29 4.16 1yqeA1 GLU 164 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 1yqeA1 GLU 164 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 1yqeA1 GLU 164 HG2 0.00 0.02 -0.27 -0.04 2.34 2.05 1yqeA1 GLU 164 HG3 0.01 -0.01 0.02 -0.04 2.34 2.33 1yqeA1 ALA 165 H -0.01 0.08 -0.33 -0.55 8.40 7.59 1yqeA1 ALA 165 HA 0.03 0.09 0.38 -0.75 4.34 4.08 1yqeA1 ALA 165 HB3 -0.18 0.06 0.04 -0.04 1.41 1.29 1yqeA1 ALA 166 H 0.07 0.41 -0.30 -0.55 8.40 8.03 1yqeA1 ALA 166 HA 0.12 0.02 0.34 -0.75 4.34 4.06 1yqeA1 ALA 166 HB3 0.06 0.05 -0.12 -0.04 1.41 1.35 1yqeA1 GLU 167 H 0.04 0.29 -0.33 -0.55 8.60 8.05 1yqeA1 GLU 167 HA 0.05 0.04 0.45 -0.75 4.29 4.07 1yqeA1 GLU 167 HB2 0.03 0.08 0.11 -0.04 2.09 2.28 1yqeA1 GLU 167 HB3 0.03 0.08 0.11 -0.04 1.99 2.18 1yqeA1 GLU 167 HG2 0.08 0.00 0.04 -0.04 2.34 2.42 1yqeA1 GLU 167 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.31 1yqeA1 VAL 168 H 0.01 0.52 -0.19 -0.55 8.24 8.04 1yqeA1 VAL 168 HA -0.05 0.05 0.43 -0.75 4.13 3.81 1yqeA1 VAL 168 HB -0.10 0.10 0.13 -0.04 2.12 2.20 1yqeA1 VAL 168 HG13 -0.32 -0.01 -0.17 -0.04 0.97 0.44 1yqeA1 VAL 168 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.89 1yqeA1 VAL 169 H 0.01 0.46 -0.20 -0.55 8.24 7.96 1yqeA1 VAL 169 HA -0.02 0.04 0.35 -0.75 4.13 3.75 1yqeA1 VAL 169 HB 0.12 0.08 0.10 -0.04 2.12 2.37 1yqeA1 VAL 169 HG13 0.19 -0.01 -0.21 -0.04 0.97 0.89 1yqeA1 VAL 169 HG23 0.23 0.03 -0.05 -0.04 0.95 1.11 1yqeA1 ALA 170 H 0.06 0.53 -0.22 -0.55 8.40 8.23 1yqeA1 ALA 170 HA 0.05 -0.01 0.36 -0.75 4.34 4.00 1yqeA1 ALA 170 HB3 0.03 0.04 0.06 -0.04 1.41 1.49 1yqeA1 GLU 171 H 0.11 0.51 -0.26 -0.55 8.60 8.41 1yqeA1 GLU 171 HA -0.08 0.02 0.41 -0.75 4.29 3.88 1yqeA1 GLU 171 HB2 -0.03 0.12 0.15 -0.04 2.09 2.29 1yqeA1 GLU 171 HB3 -0.10 -0.02 -0.04 -0.04 1.99 1.79 1yqeA1 GLU 171 HG2 -0.16 -0.04 0.01 -0.04 2.34 2.12 1yqeA1 GLU 171 HG3 0.13 0.12 0.04 -0.04 2.34 2.59 1yqeA1 ALA 172 H -0.07 0.52 -0.20 -0.55 8.40 8.10 1yqeA1 ALA 172 HA -0.17 0.03 0.34 -0.75 4.34 3.78 1yqeA1 ALA 172 HB3 -0.43 0.05 0.01 -0.04 1.41 0.99 1yqeA1 MET 173 H 0.07 0.59 -0.23 -0.55 8.47 8.34 1yqeA1 MET 173 HA 0.01 -0.00 0.38 -0.75 4.52 4.16 1yqeA1 MET 173 HB2 -0.06 0.16 0.13 -0.04 2.15 2.34 1yqeA1 MET 173 HB3 -0.24 -0.06 -0.06 -0.04 2.03 1.63 1yqeA1 MET 173 HG2 -0.46 -0.06 -0.04 -0.04 2.63 2.03 1yqeA1 MET 173 HG3 0.05 0.23 -0.02 -0.04 2.56 2.78 1yqeA1 MET 173 HE3 -0.44 -0.01 -0.11 -0.04 2.10 1.50 1yqeA1 LEU 174 H -0.03 0.56 -0.15 -0.55 8.37 8.21 1yqeA1 LEU 174 HA -0.22 -0.00 0.38 -0.75 4.35 3.75 1yqeA1 LEU 174 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 1yqeA1 LEU 174 HB3 -0.21 0.11 0.12 -0.04 1.64 1.63 1yqeA1 LEU 174 HG -0.13 -0.01 -0.15 -0.04 1.64 1.31 1yqeA1 LEU 174 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1yqeA1 LEU 174 HD23 -0.45 -0.00 -0.00 -0.04 0.89 0.40 1yqeA1 ASP 175 H -0.10 0.51 -0.24 -0.55 8.40 8.02 1yqeA1 ASP 175 HA -0.07 0.00 0.40 -0.75 4.63 4.21 1yqeA1 ASP 175 HB2 -0.09 0.15 0.14 -0.04 2.71 2.86 1yqeA1 ASP 175 HB3 -0.06 -0.05 -0.02 -0.04 2.70 2.53 1yqeA1 ALA 176 H -0.04 0.46 -0.25 -0.55 8.40 8.01 1yqeA1 ALA 176 HA 0.02 -0.01 0.34 -0.75 4.34 3.93 1yqeA1 ALA 176 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 1yqeA1 ILE 177 H -0.11 0.62 -0.13 -0.55 8.25 8.09 1yqeA1 ILE 177 HA -0.06 -0.02 0.37 -0.75 4.18 3.71 1yqeA1 ILE 177 HB -0.19 0.10 0.13 -0.04 1.89 1.90 1yqeA1 ILE 177 HG12 -0.16 -0.09 -0.03 -0.04 1.49 1.17 1yqeA1 ILE 177 HG13 -0.21 0.02 -0.02 -0.04 1.21 0.96 1yqeA1 ILE 177 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.67 1yqeA1 ILE 177 HD13 -0.55 -0.03 -0.17 -0.04 0.88 0.09 1yqeA1 ARG 178 H -0.05 0.34 -0.34 -0.55 8.46 7.86 1yqeA1 ARG 178 HA -0.00 0.12 0.65 -0.75 4.34 4.35 1yqeA1 ARG 178 HB2 -0.03 0.05 0.06 -0.04 1.90 1.94 1yqeA1 ARG 178 HB3 -0.01 -0.10 0.07 -0.04 1.80 1.71 1yqeA1 ARG 178 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1yqeA1 ARG 178 HG3 -0.02 0.08 -0.02 -0.04 1.67 1.67 1yqeA1 ARG 178 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.08 1yqeA1 ARG 178 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.08 1yqeA1 ALA 179 H -0.00 0.27 -0.36 -0.55 8.40 7.76 1yqeA1 ALA 179 HA 0.02 -0.11 0.38 -0.75 4.34 3.87 1yqeA1 ALA 179 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 1yqeA1 GLU 180 H 0.01 -0.01 0.20 -0.55 8.60 8.25 1yqeA1 GLU 180 HA 0.00 0.29 0.86 -0.75 4.29 4.69 1yqeA1 GLU 180 HB2 -0.02 -0.07 0.10 -0.04 2.09 2.06 1yqeA1 GLU 180 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.95 1yqeA1 GLU 180 HG2 -0.00 0.10 -0.06 -0.04 2.34 2.34 1yqeA1 GLU 180 HG3 -0.00 0.08 0.00 -0.04 2.34 2.38 1yqeA1 LYS 181 H 0.00 0.03 0.06 -0.55 8.42 7.95 1yqeA1 LYS 181 HA -0.16 0.02 0.50 -0.75 4.32 3.92 1yqeA1 LYS 181 HB2 -0.15 0.00 0.11 -0.04 1.87 1.79 1yqeA1 LYS 181 HB3 -0.02 0.04 0.14 -0.04 1.79 1.90 1yqeA1 LYS 181 HG2 -1.23 -0.05 -0.19 -0.04 1.46 -0.05 1yqeA1 LYS 181 HG3 -0.55 -0.03 -0.01 -0.04 1.46 0.84 1yqeA1 LYS 181 HD2 -0.41 -0.00 -0.01 -0.04 1.69 1.23 1yqeA1 LYS 181 HD3 -0.60 0.04 -0.03 -0.04 1.68 1.05 1yqeA1 LYS 181 HE2 -0.93 0.05 -0.04 -0.04 2.99 2.03 1yqeA1 LYS 181 HE3 -2.89 0.01 -0.10 -0.04 2.99 -0.03 1yqeA1 MET 182 H -0.14 0.16 0.19 -0.55 8.47 8.14 1yqeA1 MET 182 HA 0.06 0.15 0.79 -0.75 4.52 4.76 1yqeA1 MET 182 HB2 -0.03 -0.00 0.07 -0.04 2.15 2.16 1yqeA1 MET 182 HB3 0.02 -0.03 0.16 -0.04 2.03 2.14 1yqeA1 MET 182 HG2 -0.00 0.16 -0.54 -0.04 2.63 2.21 1yqeA1 MET 182 HG3 0.01 -0.01 -0.05 -0.04 2.56 2.47 1yqeA1 MET 182 HE3 0.04 -0.02 -0.02 -0.04 2.10 2.06 1yqeA1 ASP 183 H -0.39 0.07 -0.09 -0.55 8.40 7.45 1yqeA1 ASP 183 HA -0.08 0.32 0.96 -0.75 4.63 5.07 1yqeA1 ASP 183 HB2 -0.12 0.03 0.15 -0.04 2.71 2.73 1yqeA1 ASP 183 HB3 -0.13 -0.01 -0.04 -0.04 2.70 2.48 1yqeA1 TRP 184 H -0.01 0.05 -0.25 -0.55 7.97 7.21 1yqeA1 TRP 184 HA -0.09 0.10 0.47 -0.75 4.62 4.35 1yqeA1 TRP 184 HB2 -0.06 -0.07 -0.14 -0.04 3.23 2.92 1yqeA1 TRP 184 HB3 -0.09 0.14 -0.15 -0.04 3.23 3.09 1yqeA1 TRP 184 HD1 -0.01 -0.03 -0.04 -0.04 7.22 7.09 1yqeA1 TRP 184 HE1 -0.01 0.07 -0.05 -0.04 10.20 10.17 1yqeA1 TRP 184 HE3 -0.04 0.15 0.03 -0.04 7.59 7.69 1yqeA1 TRP 184 HZ2 -0.01 -0.03 -0.05 -0.04 7.44 7.30 1yqeA1 TRP 184 HZ3 0.01 0.02 -0.03 -0.04 7.13 7.09 1yqeA1 TRP 184 HH2 -0.01 -0.01 -0.05 -0.04 7.19 7.09 1yqeA1 ASN 185 H -0.08 0.47 0.29 -0.55 8.53 8.66 1yqeA1 ASN 185 HA -0.17 0.05 0.48 -0.75 4.76 4.36 1yqeA1 ASN 185 HB2 -1.71 -0.02 0.05 -0.04 2.88 1.16 1yqeA1 ASN 185 HB3 -1.39 -0.06 -0.04 -0.04 2.79 1.26 1yqeA1 ASN 185 HD21 0.03 0.00 0.01 -0.04 7.03 7.03 1yqeA1 ASN 185 HD22 -0.34 -0.02 -0.09 -0.04 7.74 7.25 1yqeA1 VAL 186 H -0.02 0.15 0.19 -0.55 8.24 8.01 1yqeA1 VAL 186 HA -0.03 0.23 0.86 -0.75 4.13 4.43 1yqeA1 VAL 186 HB 0.04 0.01 0.07 -0.04 2.12 2.20 1yqeA1 VAL 186 HG13 0.05 0.04 -0.30 -0.04 0.97 0.72 1yqeA1 VAL 186 HG23 0.04 0.05 -0.16 -0.04 0.95 0.84 1yqeA1 ALA 187 H -0.05 0.53 0.30 -0.55 8.40 8.64 1yqeA1 ALA 187 HA 0.18 0.26 0.98 -0.75 4.34 5.00 1yqeA1 ALA 187 HB3 0.02 -0.02 -0.21 -0.04 1.41 1.16 1yqeA1 VAL 188 H 0.17 0.52 0.39 -0.55 8.24 8.77 1yqeA1 VAL 188 HA 0.20 0.18 0.96 -0.75 4.13 4.71 1yqeA1 VAL 188 HB 0.17 0.01 0.16 -0.04 2.12 2.42 1yqeA1 VAL 188 HG13 0.23 -0.02 -0.19 -0.04 0.97 0.95 1yqeA1 VAL 188 HG23 0.16 -0.03 -0.13 -0.04 0.95 0.91 1yqeA1 GLY 189 H 0.13 0.58 0.38 -0.55 8.43 8.98 1yqeA1 GLY 189 HA2 0.21 0.28 1.03 -0.51 4.01 5.01 1yqeA1 GLY 189 HA3 0.03 -0.03 0.31 -0.51 4.01 3.81 1yqeA1 VAL 190 H 0.11 0.60 0.34 -0.55 8.24 8.74 1yqeA1 VAL 190 HA 0.25 0.14 1.01 -0.75 4.13 4.78 1yqeA1 VAL 190 HB 0.11 -0.02 0.08 -0.04 2.12 2.25 1yqeA1 VAL 190 HG13 0.14 -0.02 -0.14 -0.04 0.97 0.90 1yqeA1 VAL 190 HG23 0.25 0.02 -0.27 -0.04 0.95 0.92 1yqeA1 GLY 191 H 0.24 0.80 0.22 -0.55 8.43 9.15 1yqeA1 GLY 191 HA2 0.40 -0.01 0.33 -0.51 4.01 4.22 1yqeA1 GLY 191 HA3 0.23 0.04 0.95 -0.51 4.01 4.72 1yqeA1 GLY 192 H 0.03 0.10 0.18 -0.55 8.43 8.19 1yqeA1 GLY 192 HA2 -0.02 0.03 0.41 -0.51 4.01 3.92 1yqeA1 GLY 192 HA3 -0.04 0.22 0.81 -0.51 4.01 4.48 1yqeA1 THR 193 H -0.04 0.12 0.19 -0.55 8.28 8.00 1yqeA1 THR 193 HA -0.00 0.11 0.66 -0.75 4.39 4.40 1yqeA1 THR 193 HB 0.07 -0.00 0.17 -0.04 4.32 4.51 1yqeA1 THR 193 HG23 0.01 0.03 0.06 -0.04 1.22 1.29 1yqeA1 HIS 194 H 0.29 0.19 0.16 -0.55 8.41 8.50 1yqeA1 HIS 194 HA -0.16 0.05 0.32 -0.75 4.63 4.09 1yqeA1 HIS 194 HB2 -0.37 0.10 0.09 -0.04 3.26 3.04 1yqeA1 HIS 194 HB3 -0.09 -0.02 0.14 -0.04 3.20 3.19 1yqeA1 HIS 194 HD2 -0.91 0.06 -0.10 -0.04 6.97 5.98 1yqeA1 HIS 194 HE1 -0.13 0.04 0.00 -0.04 7.75 7.62 1yqeA1 TYR 195 H -0.47 -0.03 -0.44 -0.55 8.29 6.80 1yqeA1 TYR 195 HA -0.29 0.37 0.88 -0.75 4.56 4.77 1yqeA1 TYR 195 HB2 -0.38 -0.12 -0.03 -0.04 3.06 2.49 1yqeA1 TYR 195 HB3 -0.26 0.10 0.09 -0.04 2.98 2.86 1yqeA1 TYR 195 HD2 -0.29 0.12 -0.04 -0.04 7.15 6.90 1yqeA1 TYR 195 HE2 -0.07 -0.01 -0.12 -0.04 6.85 6.61 1yqeA1 ALA 196 H -0.12 0.46 -0.36 -0.55 8.40 7.84 1yqeA1 ALA 196 HA -0.10 -0.08 0.30 -0.75 4.34 3.71 1yqeA1 ALA 196 HB3 -0.18 0.01 -0.21 -0.04 1.41 1.00 1yqeA1 PRO 197 HA -0.06 0.23 0.41 -0.51 4.44 4.52 1yqeA1 PRO 197 HB2 -0.03 -0.06 0.06 -0.04 2.28 2.21 1yqeA1 PRO 197 HB3 -0.03 0.14 0.04 -0.04 2.02 2.14 1yqeA1 PRO 197 HG2 -0.03 0.01 0.05 -0.04 2.03 2.01 1yqeA1 PRO 197 HG3 -0.04 0.14 -0.05 -0.04 2.03 2.04 1yqeA1 PRO 197 HD2 -0.05 -0.05 0.17 -0.04 3.68 3.72 1yqeA1 PRO 197 HD3 -0.07 0.03 -0.06 -0.04 3.65 3.51 1yqeA1 ARG 198 H -0.04 0.04 -0.08 -0.55 8.46 7.83 1yqeA1 ARG 198 HA -0.00 0.15 0.38 -0.75 4.34 4.12 1yqeA1 ARG 198 HB2 -0.03 -0.04 -0.00 -0.04 1.90 1.79 1yqeA1 ARG 198 HB3 0.01 0.06 -0.05 -0.04 1.80 1.77 1yqeA1 ARG 198 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.62 1yqeA1 ARG 198 HG3 0.00 -0.12 0.02 -0.04 1.67 1.54 1yqeA1 ARG 198 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1yqeA1 ARG 198 HD3 0.01 0.03 -0.04 -0.04 3.22 3.18 1yqeA1 GLN 199 H -0.12 0.01 -0.30 -0.55 8.47 7.51 1yqeA1 GLN 199 HA -0.03 0.06 0.25 -0.75 4.36 3.89 1yqeA1 GLN 199 HB2 -0.35 0.09 -0.06 -0.04 2.15 1.78 1yqeA1 GLN 199 HB3 -0.96 0.10 -0.12 -0.04 2.02 1.00 1yqeA1 GLN 199 HG2 -1.03 0.05 -0.12 -0.04 2.40 1.26 1yqeA1 GLN 199 HG3 -0.47 -0.02 -0.14 -0.04 2.39 1.72 1yqeA1 GLN 199 HE21 -0.11 0.35 -0.10 -0.04 6.97 7.07 1yqeA1 GLN 199 HE22 -0.23 -0.05 -0.17 -0.04 7.69 7.20 1yqeA1 THR 200 H -0.07 0.44 -0.29 -0.55 8.28 7.80 1yqeA1 THR 200 HA 0.08 0.04 0.42 -0.75 4.39 4.17 1yqeA1 THR 200 HB -0.05 0.10 0.20 -0.04 4.32 4.54 1yqeA1 THR 200 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.10 1yqeA1 GLU 201 H 0.02 0.40 -0.11 -0.55 8.60 8.37 1yqeA1 GLU 201 HA 0.06 0.07 0.42 -0.75 4.29 4.09 1yqeA1 GLU 201 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 1yqeA1 GLU 201 HB3 0.04 0.00 0.04 -0.04 1.99 2.03 1yqeA1 GLU 201 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 1yqeA1 GLU 201 HG3 0.01 0.34 0.18 -0.04 2.34 2.82 1yqeA1 ILE 202 H 0.10 0.40 -0.23 -0.55 8.25 7.96 1yqeA1 ILE 202 HA 0.08 0.03 0.33 -0.75 4.18 3.87 1yqeA1 ILE 202 HB 0.33 0.02 0.03 -0.04 1.89 2.24 1yqeA1 ILE 202 HG12 0.02 0.01 -0.13 -0.04 1.49 1.35 1yqeA1 ILE 202 HG13 0.07 0.06 -0.06 -0.04 1.21 1.24 1yqeA1 ILE 202 HG23 0.04 0.02 -0.28 -0.04 0.93 0.68 1yqeA1 ILE 202 HD13 0.07 -0.06 -0.17 -0.04 0.88 0.68 1yqeA1 MET 203 H 0.18 0.43 -0.24 -0.55 8.47 8.29 1yqeA1 MET 203 HA 0.05 0.20 0.42 -0.75 4.52 4.44 1yqeA1 MET 203 HB2 0.23 0.06 0.15 -0.04 2.15 2.54 1yqeA1 MET 203 HB3 0.11 -0.03 -0.02 -0.04 2.03 2.05 1yqeA1 MET 203 HG2 0.36 0.09 -0.02 -0.04 2.63 3.02 1yqeA1 MET 203 HG3 0.24 -0.11 -0.06 -0.04 2.56 2.58 1yqeA1 MET 203 HE3 0.09 -0.00 -0.10 -0.04 2.10 2.05 1yqeA1 LEU 204 H 0.08 0.31 -0.25 -0.55 8.37 7.97 1yqeA1 LEU 204 HA -0.07 0.12 0.62 -0.75 4.35 4.27 1yqeA1 LEU 204 HB2 0.07 0.02 0.12 -0.04 1.64 1.80 1yqeA1 LEU 204 HB3 0.02 -0.04 0.05 -0.04 1.64 1.63 1yqeA1 LEU 204 HG 0.21 0.02 -0.03 -0.04 1.64 1.80 1yqeA1 LEU 204 HD13 0.23 -0.03 -0.05 -0.04 0.93 1.03 1yqeA1 LEU 204 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1yqeA1 THR 205 H 0.03 0.28 -0.14 -0.55 8.28 7.91 1yqeA1 THR 205 HA 0.01 0.27 1.17 -0.75 4.39 5.09 1yqeA1 THR 205 HB 0.04 -0.04 0.19 -0.04 4.32 4.47 1yqeA1 THR 205 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.04 1yqeA1 THR 206 H 0.03 0.42 0.08 -0.55 8.28 8.25 1yqeA1 THR 206 HA 0.14 0.28 1.10 -0.75 4.39 5.15 1yqeA1 THR 206 HB 0.24 0.02 0.13 -0.04 4.32 4.68 1yqeA1 THR 206 HG23 0.09 -0.04 -0.29 -0.04 1.22 0.95 1yqeA1 THR 207 H 0.30 0.38 0.19 -0.55 8.28 8.60 1yqeA1 THR 207 HA 0.47 0.17 0.65 -0.75 4.39 4.93 1yqeA1 THR 207 HB 0.32 -0.09 0.19 -0.04 4.32 4.70 1yqeA1 THR 207 HG23 0.28 0.05 -0.11 -0.04 1.22 1.40 1yqeA1 PHE 208 H 0.17 0.10 -0.44 -0.55 8.34 7.61 1yqeA1 PHE 208 HA -0.09 0.26 0.94 -0.75 4.62 4.98 1yqeA1 PHE 208 HB2 -0.22 -0.06 -0.06 -0.04 3.15 2.77 1yqeA1 PHE 208 HB3 -0.44 -0.01 -0.25 -0.04 3.06 2.32 1yqeA1 PHE 208 HD2 -0.49 0.05 -0.20 -0.04 7.28 6.60 1yqeA1 PHE 208 HE2 -1.38 0.00 -0.23 -0.04 7.38 5.73 1yqeA1 PHE 208 HZ -1.93 0.00 -0.15 -0.04 7.32 5.20 1yqeA1 THR 209 H -0.12 0.77 0.30 -0.55 8.28 8.67 1yqeA1 THR 209 HA -0.07 0.16 0.76 -0.75 4.39 4.48 1yqeA1 THR 209 HB -0.17 0.02 -0.15 -0.04 4.32 3.98 1yqeA1 THR 209 HG23 0.03 0.02 -0.39 -0.04 1.22 0.84 1yqeA1 PHE 210 H 0.16 0.23 0.15 -0.55 8.34 8.32 1yqeA1 PHE 210 HA 0.06 0.26 1.04 -0.75 4.62 5.24 1yqeA1 PHE 210 HB2 0.00 0.00 -0.09 -0.04 3.15 3.02 1yqeA1 PHE 210 HB3 -0.01 0.01 -0.16 -0.04 3.06 2.86 1yqeA1 PHE 210 HD2 0.02 0.05 -0.27 -0.04 7.28 7.04 1yqeA1 PHE 210 HE2 -0.01 0.01 -0.21 -0.04 7.38 7.13 1yqeA1 PHE 210 HZ -0.06 -0.08 -0.20 -0.04 7.32 6.93 1yqeA1 GLY 211 H 0.16 0.43 0.26 -0.55 8.43 8.74 1yqeA1 GLY 211 HA2 -0.02 0.13 0.88 -0.51 4.01 4.50 1yqeA1 GLY 211 HA3 0.02 0.05 0.43 -0.51 4.01 3.99 1yqeA1 HIS 212 H 0.09 0.12 0.26 -0.55 8.41 8.33 1yqeA1 HIS 212 HA -0.11 0.23 0.91 -0.75 4.63 4.90 1yqeA1 HIS 212 HB2 -0.07 -0.02 0.10 -0.04 3.26 3.23 1yqeA1 HIS 212 HB3 -0.60 -0.06 0.02 -0.04 3.20 2.53 1yqeA1 HIS 212 HD2 0.05 0.03 0.01 -0.04 6.97 7.02 1yqeA1 HIS 212 HE1 0.09 0.30 -0.04 -0.04 7.75 8.06 1yqeA1 ASN 213 H -0.32 0.27 0.26 -0.55 8.53 8.19 1yqeA1 ASN 213 HA -0.24 0.20 0.86 -0.75 4.76 4.83 1yqeA1 ASN 213 HB2 -0.18 0.07 0.04 -0.04 2.88 2.77 1yqeA1 ASN 213 HB3 -0.21 -0.06 -0.11 -0.04 2.79 2.37 1yqeA1 ASN 213 HD21 -0.88 0.02 -0.20 -0.04 7.03 5.93 1yqeA1 ASN 213 HD22 -0.22 0.11 -0.22 -0.04 7.74 7.36 1yqeA1 PHE 214 H -0.03 0.61 0.23 -0.55 8.34 8.59 1yqeA1 PHE 214 HA -0.04 0.19 1.08 -0.75 4.62 5.09 1yqeA1 PHE 214 HB2 0.12 -0.04 0.17 -0.04 3.15 3.35 1yqeA1 PHE 214 HB3 0.06 -0.02 0.01 -0.04 3.06 3.07 1yqeA1 PHE 214 HD2 0.12 0.02 -0.06 -0.04 7.28 7.32 1yqeA1 PHE 214 HE2 0.11 0.05 -0.16 -0.04 7.38 7.34 1yqeA1 PHE 214 HZ -0.16 0.08 -0.12 -0.04 7.32 7.09 1yqeA1 ALA 215 H -0.21 0.22 0.10 -0.55 8.40 7.97 1yqeA1 ALA 215 HA -0.19 0.22 0.25 -0.75 4.34 3.87 1yqeA1 ALA 215 HB3 -0.62 0.01 0.01 -0.04 1.41 0.76 1yqeA1 LYS 216 H -0.34 0.72 0.24 -0.55 8.42 8.49 1yqeA1 LYS 216 HA -2.26 0.04 0.44 -0.75 4.32 1.79 1yqeA1 LYS 216 HB2 -0.42 -0.10 0.16 -0.04 1.87 1.47 1yqeA1 LYS 216 HB3 -0.28 0.03 0.13 -0.04 1.79 1.62 1yqeA1 LYS 216 HG2 -0.24 0.02 -0.20 -0.04 1.46 1.00 1yqeA1 LYS 216 HG3 -0.59 -0.03 0.10 -0.04 1.46 0.90 1yqeA1 LYS 216 HD2 0.02 0.16 0.09 -0.04 1.69 1.92 1yqeA1 LYS 216 HD3 -0.07 -0.05 0.03 -0.04 1.68 1.55 1yqeA1 LYS 216 HE2 0.02 0.06 0.03 -0.04 2.99 3.06 1yqeA1 LYS 216 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1yqeA1 TYR 217 H -0.34 0.08 -0.29 -0.55 8.29 7.19 1yqeA1 TYR 217 HA -0.14 0.13 0.43 -0.75 4.56 4.23 1yqeA1 TYR 217 HB2 -0.06 0.06 0.13 -0.04 3.06 3.15 1yqeA1 TYR 217 HB3 -0.11 -0.01 0.09 -0.04 2.98 2.91 1yqeA1 TYR 217 HD2 -0.07 -0.02 -0.16 -0.04 7.15 6.85 1yqeA1 TYR 217 HE2 -0.07 -0.01 -0.00 -0.04 6.85 6.73 1yqeA1 THR 218 H -0.38 0.51 -0.53 -0.55 8.28 7.33 1yqeA1 THR 218 HA 0.12 0.16 0.79 -0.75 4.39 4.71 1yqeA1 THR 218 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 1yqeA1 THR 218 HG23 -0.29 -0.01 -0.02 -0.04 1.22 0.86 1yqeA1 PHE 219 H -0.08 0.39 -0.13 -0.55 8.34 7.97 1yqeA1 PHE 219 HA -0.00 0.02 0.30 -0.75 4.62 4.19 1yqeA1 PHE 219 HB2 0.00 0.09 0.16 -0.04 3.15 3.36 1yqeA1 PHE 219 HB3 -0.00 -0.04 -0.01 -0.04 3.06 2.96 1yqeA1 PHE 219 HD2 0.01 0.01 0.03 -0.04 7.28 7.29 1yqeA1 PHE 219 HE2 0.02 0.19 -0.06 -0.04 7.38 7.49 1yqeA1 PHE 219 HZ 0.01 -0.14 -0.14 -0.04 7.32 7.01 1yqeA1 GLU 220 H 0.10 0.14 -0.19 -0.55 8.60 8.11 1yqeA1 GLU 220 HA -0.01 0.07 0.41 -0.75 4.29 4.01 1yqeA1 GLU 220 HB2 -0.19 0.02 0.01 -0.04 2.09 1.88 1yqeA1 GLU 220 HB3 -0.20 0.05 0.06 -0.04 1.99 1.86 1yqeA1 GLU 220 HG2 -0.04 0.04 0.02 -0.04 2.34 2.33 1yqeA1 GLU 220 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.32 1yqeA1 HIS 221 H 0.09 0.31 -0.34 -0.55 8.41 7.91 1yqeA1 HIS 221 HA 0.05 0.22 0.86 -0.75 4.63 5.00 1yqeA1 HIS 221 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.31 1yqeA1 HIS 221 HB3 0.07 -0.03 0.11 -0.04 3.20 3.30 1yqeA1 HIS 221 HD2 0.03 0.03 0.02 -0.04 6.97 7.00 1yqeA1 HIS 221 HE1 0.03 0.03 -0.01 -0.04 7.75 7.75 1yqeA1 LEU 222 H 0.07 0.29 -0.12 -0.55 8.37 8.06 1yqeA1 LEU 222 HA -0.05 0.03 0.55 -0.75 4.35 4.13 1yqeA1 LEU 222 HB2 0.04 0.09 0.06 -0.04 1.64 1.80 1yqeA1 LEU 222 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.57 1yqeA1 LEU 222 HG 0.06 0.17 -0.22 -0.04 1.64 1.61 1yqeA1 LEU 222 HD13 0.16 -0.02 -0.11 -0.04 0.93 0.92 1yqeA1 LEU 222 HD23 -0.30 -0.01 -0.08 -0.04 0.89 0.46 1yqeA1 THR 223 H 0.08 0.13 0.22 -0.55 8.28 8.16 1yqeA1 THR 223 HA 0.00 0.27 0.82 -0.75 4.39 4.73 1yqeA1 THR 223 HB -0.00 -0.05 0.15 -0.04 4.32 4.37 1yqeA1 THR 223 HG23 -0.07 0.08 -0.15 -0.04 1.22 1.04 1yqeA1 ALA 224 H 0.01 0.23 0.16 -0.55 8.40 8.26 1yqeA1 ALA 224 HA 0.03 0.16 0.46 -0.75 4.34 4.23 1yqeA1 ALA 224 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1yqeA1 GLU 225 H 0.03 0.08 -0.12 -0.55 8.60 8.05 1yqeA1 GLU 225 HA 0.02 0.16 0.42 -0.75 4.29 4.13 1yqeA1 GLU 225 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 1yqeA1 GLU 225 HB3 0.03 -0.02 0.04 -0.04 1.99 2.00 1yqeA1 GLU 225 HG2 0.02 0.05 -0.02 -0.04 2.34 2.34 1yqeA1 GLU 225 HG3 0.04 0.03 -0.17 -0.04 2.34 2.20 1yqeA1 PHE 226 H 0.16 0.02 -0.27 -0.55 8.34 7.70 1yqeA1 PHE 226 HA -0.01 0.16 0.45 -0.75 4.62 4.47 1yqeA1 PHE 226 HB2 -0.03 0.02 0.13 -0.04 3.15 3.22 1yqeA1 PHE 226 HB3 -0.07 -0.07 0.14 -0.04 3.06 3.02 1yqeA1 PHE 226 HD2 -0.15 -0.01 -0.06 -0.04 7.28 7.02 1yqeA1 PHE 226 HE2 -0.26 0.07 -0.20 -0.04 7.38 6.95 1yqeA1 PHE 226 HZ -0.00 0.17 -0.18 -0.04 7.32 7.27 1yqeA1 LEU 227 H 0.09 0.42 -0.18 -0.55 8.37 8.16 1yqeA1 LEU 227 HA 0.01 0.01 0.39 -0.75 4.35 4.01 1yqeA1 LEU 227 HB2 0.05 0.15 0.13 -0.04 1.64 1.93 1yqeA1 LEU 227 HB3 0.08 0.00 -0.04 -0.04 1.64 1.64 1yqeA1 LEU 227 HG 0.07 0.04 -0.03 -0.04 1.64 1.67 1yqeA1 LEU 227 HD13 0.06 -0.00 -0.19 -0.04 0.93 0.75 1yqeA1 LEU 227 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.87 1yqeA1 VAL 228 H 0.01 0.36 -0.25 -0.55 8.24 7.81 1yqeA1 VAL 228 HA 0.02 0.07 0.42 -0.75 4.13 3.88 1yqeA1 VAL 228 HB 0.01 0.07 0.16 -0.04 2.12 2.31 1yqeA1 VAL 228 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1yqeA1 VAL 228 HG23 0.02 0.06 0.04 -0.04 0.95 1.03 1yqeA1 LYS 229 H -0.06 0.41 -0.21 -0.55 8.42 8.00 1yqeA1 LYS 229 HA -0.03 0.05 0.42 -0.75 4.32 4.00 1yqeA1 LYS 229 HB2 -0.05 -0.01 0.12 -0.04 1.87 1.89 1yqeA1 LYS 229 HB3 -0.26 0.13 0.19 -0.04 1.79 1.81 1yqeA1 LYS 229 HG2 -0.11 0.00 -0.30 -0.04 1.46 1.01 1yqeA1 LYS 229 HG3 -0.04 -0.00 0.03 -0.04 1.46 1.41 1yqeA1 LYS 229 HD2 -0.37 -0.02 -0.04 -0.04 1.69 1.22 1yqeA1 LYS 229 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.53 1yqeA1 LYS 229 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1yqeA1 LYS 229 HE3 0.05 -0.05 0.02 -0.04 2.99 2.97 1yqeA1 ALA 230 H -0.17 0.40 -0.21 -0.55 8.40 7.87 1yqeA1 ALA 230 HA -0.01 0.08 0.43 -0.75 4.34 4.08 1yqeA1 ALA 230 HB3 0.12 -0.00 0.06 -0.04 1.41 1.54 1yqeA1 VAL 231 H 0.05 0.56 -0.12 -0.55 8.24 8.19 1yqeA1 VAL 231 HA 0.09 -0.06 0.40 -0.75 4.13 3.80 1yqeA1 VAL 231 HB 0.04 0.09 0.15 -0.04 2.12 2.37 1yqeA1 VAL 231 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 1yqeA1 VAL 231 HG23 0.09 -0.02 -0.07 -0.04 0.95 0.92 1yqeA1 LYS 232 H 0.02 0.60 -0.07 -0.55 8.42 8.42 1yqeA1 LYS 232 HA 0.02 0.08 0.43 -0.75 4.32 4.10 1yqeA1 LYS 232 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 1yqeA1 LYS 232 HB3 0.02 -0.02 0.04 -0.04 1.79 1.78 1yqeA1 LYS 232 HG2 0.01 0.03 0.05 -0.04 1.46 1.50 1yqeA1 LYS 232 HG3 0.01 0.09 0.10 -0.04 1.46 1.62 1yqeA1 LYS 232 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 1yqeA1 LYS 232 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 1yqeA1 LYS 232 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1yqeA1 LYS 232 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1yqeA1 LEU 233 H 0.04 0.47 -0.22 -0.55 8.37 8.11 1yqeA1 LEU 233 HA 0.05 0.04 0.46 -0.75 4.35 4.15 1yqeA1 LEU 233 HB2 0.04 0.12 0.17 -0.04 1.64 1.93 1yqeA1 LEU 233 HB3 0.13 -0.00 0.14 -0.04 1.64 1.86 1yqeA1 LEU 233 HG 0.13 0.01 -0.04 -0.04 1.64 1.70 1yqeA1 LEU 233 HD13 0.06 -0.01 0.05 -0.04 0.93 0.99 1yqeA1 LEU 233 HD23 0.12 -0.02 -0.26 -0.04 0.89 0.69 1yqeA1 SER 234 H 0.10 0.48 -0.16 -0.55 8.46 8.34 1yqeA1 SER 234 HA 0.07 0.09 0.54 -0.75 4.49 4.44 1yqeA1 SER 234 HB2 0.10 0.02 0.09 -0.04 3.95 4.12 1yqeA1 SER 234 HB3 0.07 -0.11 0.08 -0.04 3.93 3.93 1yqeA1 GLU 235 H 0.05 0.27 -0.51 -0.55 8.60 7.86 1yqeA1 GLU 235 HA 0.02 0.04 0.29 -0.75 4.29 3.89 1yqeA1 GLU 235 HB2 0.03 0.15 0.11 -0.04 2.09 2.35 1yqeA1 GLU 235 HB3 0.02 -0.09 0.20 -0.04 1.99 2.08 1yqeA1 GLU 235 HG2 0.02 0.03 0.03 -0.04 2.34 2.39 1yqeA1 GLU 235 HG3 0.04 0.14 -0.29 -0.04 2.34 2.18 1yqeA1 ALA 236 H 0.05 0.37 -0.12 -0.55 8.40 8.16 1yqeA1 ALA 236 HA 0.05 0.09 0.43 -0.75 4.34 4.16 1yqeA1 ALA 236 HB3 0.09 -0.03 -0.07 -0.04 1.41 1.35 1yqeA1 GLU 237 H 0.05 0.43 0.34 -0.55 8.60 8.87 1yqeA1 GLU 237 HA -0.14 0.25 0.85 -0.75 4.29 4.49 1yqeA1 GLU 237 HB2 -0.25 -0.03 0.15 -0.04 2.09 1.91 1yqeA1 GLU 237 HB3 -0.50 -0.06 0.21 -0.04 1.99 1.60 1yqeA1 GLU 237 HG2 -0.06 0.09 -0.07 -0.04 2.34 2.26 1yqeA1 GLU 237 HG3 -0.10 -0.04 0.04 -0.04 2.34 2.20 1yqeA1 TYR 238 H 0.13 0.23 0.17 -0.55 8.29 8.28 1yqeA1 TYR 238 HA 0.06 0.21 0.85 -0.75 4.56 4.93 1yqeA1 TYR 238 HB2 0.21 -0.05 -0.13 -0.04 3.06 3.06 1yqeA1 TYR 238 HB3 0.07 -0.01 -0.02 -0.04 2.98 2.97 1yqeA1 TYR 238 HD2 0.09 0.05 -0.11 -0.04 7.15 7.13 1yqeA1 TYR 238 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.75 1yqeA1 ILE 239 H 0.18 0.63 0.26 -0.55 8.25 8.78 1yqeA1 ILE 239 HA 0.15 0.22 0.97 -0.75 4.18 4.77 1yqeA1 ILE 239 HB 0.09 -0.06 0.03 -0.04 1.89 1.91 1yqeA1 ILE 239 HG12 0.12 0.03 -0.09 -0.04 1.49 1.52 1yqeA1 ILE 239 HG13 0.09 0.01 -0.40 -0.04 1.21 0.87 1yqeA1 ILE 239 HG23 0.11 -0.02 -0.19 -0.04 0.93 0.78 1yqeA1 ILE 239 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.73 1yqeA1 ILE 240 H 0.15 0.56 0.25 -0.55 8.25 8.66 1yqeA1 ILE 240 HA -0.00 0.32 1.04 -0.75 4.18 4.79 1yqeA1 ILE 240 HB 0.24 -0.03 -0.01 -0.04 1.89 2.04 1yqeA1 ILE 240 HG12 -0.36 0.02 -0.16 -0.04 1.49 0.95 1yqeA1 ILE 240 HG13 -0.16 -0.03 -0.32 -0.04 1.21 0.66 1yqeA1 ILE 240 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.63 1yqeA1 ILE 240 HD13 -0.70 0.02 -0.21 -0.04 0.88 -0.06 1yqeA1 ILE 241 H 0.02 0.51 0.32 -0.55 8.25 8.55 1yqeA1 ILE 241 HA 0.07 0.33 1.14 -0.75 4.18 4.96 1yqeA1 ILE 241 HB 0.03 -0.04 -0.07 -0.04 1.89 1.76 1yqeA1 ILE 241 HG12 0.02 0.17 -0.06 -0.04 1.49 1.57 1yqeA1 ILE 241 HG13 0.02 -0.25 -0.00 -0.04 1.21 0.93 1yqeA1 ILE 241 HG23 0.03 0.03 -0.18 -0.04 0.93 0.77 1yqeA1 ILE 241 HD13 0.01 0.02 -0.11 -0.04 0.88 0.76 1yqeA1 ASP 242 H 0.07 0.59 0.25 -0.55 8.40 8.76 1yqeA1 ASP 242 HA 0.03 0.09 0.71 -0.75 4.63 4.70 1yqeA1 ASP 242 HB2 0.03 0.16 -0.07 -0.04 2.71 2.78 1yqeA1 ASP 242 HB3 0.08 -0.11 0.25 -0.04 2.70 2.88 1yqeA1 GLU 243 H 0.02 0.23 0.08 -0.55 8.60 8.39 1yqeA1 GLU 243 HA 0.02 0.09 0.27 -0.75 4.29 3.92 1yqeA1 GLU 243 HB2 0.02 0.12 0.09 -0.04 2.09 2.28 1yqeA1 GLU 243 HB3 0.02 -0.02 0.13 -0.04 1.99 2.08 1yqeA1 GLU 243 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 1yqeA1 GLU 243 HG3 0.01 0.11 -0.00 -0.04 2.34 2.42 1yqeA1 LYS 244 H 0.03 -0.06 -0.52 -0.55 8.42 7.31 1yqeA1 LYS 244 HA 0.03 0.25 0.73 -0.75 4.32 4.58 1yqeA1 LYS 244 HB2 0.02 0.01 0.01 -0.04 1.87 1.87 1yqeA1 LYS 244 HB3 0.02 -0.09 0.01 -0.04 1.79 1.69 1yqeA1 LYS 244 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1yqeA1 LYS 244 HG3 0.02 0.06 0.11 -0.04 1.46 1.62 1yqeA1 LYS 244 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1yqeA1 LYS 244 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1yqeA1 LYS 244 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1yqeA1 LYS 244 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1yqeA1 SER 245 H 0.07 0.54 0.03 -0.55 8.46 8.56 1yqeA1 SER 245 HA 0.09 0.23 0.91 -0.75 4.49 4.97 1yqeA1 SER 245 HB2 0.06 -0.02 0.10 -0.04 3.95 4.04 1yqeA1 SER 245 HB3 0.14 0.06 0.28 -0.04 3.93 4.37 1yqeA1 VAL 246 H 0.11 0.36 0.15 -0.55 8.24 8.31 1yqeA1 VAL 246 HA -0.03 -0.01 0.48 -0.75 4.13 3.81 1yqeA1 VAL 246 HB -0.19 0.00 -0.04 -0.04 2.12 1.85 1yqeA1 VAL 246 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.91 1yqeA1 VAL 246 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1yqeA1 ASN 247 H -0.21 -0.00 0.21 -0.55 8.53 7.98 1yqeA1 ASN 247 HA 0.00 0.33 0.81 -0.75 4.76 5.14 1yqeA1 ASN 247 HB2 0.00 -0.05 0.19 -0.04 2.88 2.98 1yqeA1 ASN 247 HB3 0.05 0.18 0.08 -0.04 2.79 3.06 1yqeA1 ASN 247 HD21 0.17 0.02 0.05 -0.04 7.03 7.22 1yqeA1 ASN 247 HD22 0.16 0.13 0.06 -0.04 7.74 8.05 1yqeA1 SER 248 H -0.02 0.25 0.15 -0.55 8.46 8.30 1yqeA1 SER 248 HA -0.03 0.11 0.37 -0.75 4.49 4.19 1yqeA1 SER 248 HB2 -0.02 0.07 0.02 -0.04 3.95 3.98 1yqeA1 SER 248 HB3 -0.01 0.08 0.11 -0.04 3.93 4.06 1yqeA1 ALA 249 H -0.04 0.06 -0.24 -0.55 8.40 7.63 1yqeA1 ALA 249 HA -0.04 0.16 0.44 -0.75 4.34 4.15 1yqeA1 ALA 249 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1yqeA1 VAL 250 H -0.18 0.05 -0.12 -0.55 8.24 7.44 1yqeA1 VAL 250 HA -0.16 0.15 0.46 -0.75 4.13 3.83 1yqeA1 VAL 250 HB -0.66 0.01 0.09 -0.04 2.12 1.52 1yqeA1 VAL 250 HG13 -0.68 0.01 0.03 -0.04 0.97 0.29 1yqeA1 VAL 250 HG23 -0.50 0.02 -0.03 -0.04 0.95 0.40 1yqeA1 LYS 251 H -0.12 0.47 -0.25 -0.55 8.42 7.96 1yqeA1 LYS 251 HA -0.07 0.01 0.34 -0.75 4.32 3.86 1yqeA1 LYS 251 HB2 -0.04 0.09 0.04 -0.04 1.87 1.91 1yqeA1 LYS 251 HB3 -0.03 0.01 -0.02 -0.04 1.79 1.71 1yqeA1 LYS 251 HG2 -0.06 -0.10 -0.11 -0.04 1.46 1.14 1yqeA1 LYS 251 HG3 -0.07 0.27 -0.27 -0.04 1.46 1.35 1yqeA1 LYS 251 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 1yqeA1 LYS 251 HD3 -0.02 0.02 -0.16 -0.04 1.68 1.48 1yqeA1 LYS 251 HE2 -0.02 -0.06 -0.25 -0.04 2.99 2.62 1yqeA1 LYS 251 HE3 -0.02 0.02 -0.08 -0.04 2.99 2.88 1yqeA1 LYS 252 H -0.05 0.35 -0.47 -0.55 8.42 7.69 1yqeA1 LYS 252 HA -0.02 0.06 0.43 -0.75 4.32 4.04 1yqeA1 LYS 252 HB2 -0.02 0.07 0.15 -0.04 1.87 2.03 1yqeA1 LYS 252 HB3 -0.03 0.18 0.19 -0.04 1.79 2.08 1yqeA1 LYS 252 HG2 -0.01 -0.05 -0.20 -0.04 1.46 1.16 1yqeA1 LYS 252 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 1yqeA1 LYS 252 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 1yqeA1 LYS 252 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1yqeA1 LYS 252 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1yqeA1 LYS 252 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1yqeA1 ILE 253 H -0.04 0.32 -0.11 -0.55 8.25 7.88 1yqeA1 ILE 253 HA -0.01 0.04 0.45 -0.75 4.18 3.91 1yqeA1 ILE 253 HB 0.00 -0.13 -0.11 -0.04 1.89 1.61 1yqeA1 ILE 253 HG12 -0.06 0.10 0.15 -0.04 1.49 1.63 1yqeA1 ILE 253 HG13 -0.02 0.02 -0.28 -0.04 1.21 0.89 1yqeA1 ILE 253 HG23 -0.02 0.07 0.03 -0.04 0.93 0.96 1yqeA1 ILE 253 HD13 -0.02 -0.01 -0.22 -0.04 0.88 0.59 1yqeA1 VAL 254 H -0.03 0.46 -0.33 -0.55 8.24 7.79 1yqeA1 VAL 254 HA 0.03 0.03 0.38 -0.75 4.13 3.81 1yqeA1 VAL 254 HB -0.02 0.07 0.13 -0.04 2.12 2.25 1yqeA1 VAL 254 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.72 1yqeA1 VAL 254 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 1yqeA1 ASN 255 H -0.00 0.61 -0.13 -0.55 8.53 8.46 1yqeA1 ASN 255 HA 0.02 0.02 0.39 -0.75 4.76 4.43 1yqeA1 ASN 255 HB2 -0.00 0.12 0.18 -0.04 2.88 3.14 1yqeA1 ASN 255 HB3 0.01 -0.01 0.01 -0.04 2.79 2.76 1yqeA1 ASN 255 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.92 1yqeA1 ASN 255 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1yqeA1 GLU 256 H 0.00 0.44 -0.27 -0.55 8.60 8.22 1yqeA1 GLU 256 HA 0.01 0.05 0.42 -0.75 4.29 4.01 1yqeA1 GLU 256 HB2 0.01 0.04 0.22 -0.04 2.09 2.31 1yqeA1 GLU 256 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 1yqeA1 GLU 256 HG2 0.00 -0.01 0.04 -0.04 2.34 2.32 1yqeA1 GLU 256 HG3 -0.00 0.41 0.08 -0.04 2.34 2.79 1yqeA1 ALA 257 H 0.02 0.59 -0.12 -0.55 8.40 8.35 1yqeA1 ALA 257 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 1yqeA1 ALA 257 HB3 0.04 0.01 0.07 -0.04 1.41 1.48 1yqeA1 ALA 258 H 0.03 0.58 -0.18 -0.55 8.40 8.28 1yqeA1 ALA 258 HA 0.03 -0.02 0.29 -0.75 4.34 3.89 1yqeA1 ALA 258 HB3 0.03 0.07 0.02 -0.04 1.41 1.49 1yqeA1 GLU 259 H 0.01 0.49 -0.19 -0.55 8.60 8.36 1yqeA1 GLU 259 HA 0.01 0.05 0.43 -0.75 4.29 4.03 1yqeA1 GLU 259 HB2 0.01 0.08 0.19 -0.04 2.09 2.32 1yqeA1 GLU 259 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 1yqeA1 GLU 259 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 1yqeA1 GLU 259 HG3 0.01 0.40 0.16 -0.04 2.34 2.88 1yqeA1 VAL 260 H 0.01 0.49 -0.03 -0.55 8.24 8.16 1yqeA1 VAL 260 HA 0.01 0.03 0.41 -0.75 4.13 3.82 1yqeA1 VAL 260 HB 0.01 0.02 0.10 -0.04 2.12 2.21 1yqeA1 VAL 260 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 1yqeA1 VAL 260 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 1yqeA1 ALA 261 H 0.01 0.51 -0.19 -0.55 8.40 8.18 1yqeA1 ALA 261 HA 0.00 0.10 0.64 -0.75 4.34 4.33 1yqeA1 ALA 261 HB3 0.01 -0.03 0.03 -0.04 1.41 1.38 1yqeA1 GLY 262 H 0.00 0.25 -0.36 -0.55 8.43 7.77 1yqeA1 GLY 262 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 1yqeA1 GLY 262 HA3 -0.01 0.01 0.43 -0.51 4.01 3.93 1yqeA1 VAL 263 H -0.00 0.39 0.06 -0.55 8.24 8.14 1yqeA1 VAL 263 HA -0.09 0.28 0.93 -0.75 4.13 4.49 1yqeA1 VAL 263 HB -0.06 0.01 -0.53 -0.04 2.12 1.50 1yqeA1 VAL 263 HG13 -0.04 0.05 -0.34 -0.04 0.97 0.60 1yqeA1 VAL 263 HG23 0.03 -0.04 -0.29 -0.04 0.95 0.61 1yqeA1 GLU 264 H -0.12 0.50 0.26 -0.55 8.60 8.69 1yqeA1 GLU 264 HA 0.06 0.13 0.88 -0.75 4.29 4.60 1yqeA1 GLU 264 HB2 0.07 0.04 0.03 -0.04 2.09 2.19 1yqeA1 GLU 264 HB3 0.16 0.06 0.14 -0.04 1.99 2.31 1yqeA1 GLU 264 HG2 0.23 -0.05 -0.45 -0.04 2.34 2.02 1yqeA1 GLU 264 HG3 0.12 -0.03 0.02 -0.04 2.34 2.41 1yqeA1 VAL 265 H 0.08 0.17 0.18 -0.55 8.24 8.11 1yqeA1 VAL 265 HA 0.09 0.25 0.90 -0.75 4.13 4.62 1yqeA1 VAL 265 HB 0.05 -0.02 0.11 -0.04 2.12 2.22 1yqeA1 VAL 265 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.76 1yqeA1 VAL 265 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 1yqeA1 LEU 266 H 0.04 0.64 0.39 -0.55 8.37 8.89 1yqeA1 LEU 266 HA 0.02 0.16 0.93 -0.75 4.35 4.71 1yqeA1 LEU 266 HB2 -0.17 0.00 -0.02 -0.04 1.64 1.41 1yqeA1 LEU 266 HB3 -0.11 -0.01 -0.07 -0.04 1.64 1.41 1yqeA1 LEU 266 HG 0.11 0.02 -0.44 -0.04 1.64 1.29 1yqeA1 LEU 266 HD13 -0.33 0.01 -0.14 -0.04 0.93 0.43 1yqeA1 LEU 266 HD23 0.10 0.03 -0.03 -0.04 0.89 0.95 1yqeA1 LYS 267 H 0.01 0.19 0.18 -0.55 8.42 8.24 1yqeA1 LYS 267 HA 0.00 0.11 0.74 -0.75 4.32 4.42 1yqeA1 LYS 267 HB2 0.01 0.01 0.18 -0.04 1.87 2.03 1yqeA1 LYS 267 HB3 0.01 -0.10 0.15 -0.04 1.79 1.81 1yqeA1 LYS 267 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1yqeA1 LYS 267 HG3 0.02 0.08 0.05 -0.04 1.46 1.57 1yqeA1 LYS 267 HD2 0.01 -0.06 0.05 -0.04 1.69 1.65 1yqeA1 LYS 267 HD3 0.01 0.06 0.01 -0.04 1.68 1.73 1yqeA1 LYS 267 HE2 0.02 0.06 0.03 -0.04 2.99 3.06 1yqeA1 LYS 267 HE3 0.02 -0.06 0.03 -0.04 2.99 2.94 1yqeA1 SER 268 H 0.00 0.42 0.37 -0.55 8.46 8.71 1yqeA1 SER 268 HA -0.04 0.13 0.30 -0.75 4.49 4.12 1yqeA1 SER 268 HB2 0.01 0.06 -0.01 -0.04 3.95 3.97 1yqeA1 SER 268 HB3 0.01 0.10 0.08 -0.04 3.93 4.08 1yqeA1 LYS 269 H 0.01 0.01 -0.19 -0.55 8.42 7.70 1yqeA1 LYS 269 HA 0.02 0.14 0.42 -0.75 4.32 4.15 1yqeA1 LYS 269 HB2 0.01 -0.04 0.07 -0.04 1.87 1.88 1yqeA1 LYS 269 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1yqeA1 LYS 269 HG2 0.02 0.05 -0.21 -0.04 1.46 1.28 1yqeA1 LYS 269 HG3 0.02 0.05 0.01 -0.04 1.46 1.49 1yqeA1 LYS 269 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1yqeA1 LYS 269 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1yqeA1 LYS 269 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1yqeA1 LYS 269 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 1yqeA1 LYS 270 H 0.01 0.08 -0.22 -0.55 8.42 7.73 1yqeA1 LYS 270 HA 0.04 0.10 0.43 -0.75 4.32 4.14 1yqeA1 LYS 270 HB2 0.03 -0.07 0.11 -0.04 1.87 1.91 1yqeA1 LYS 270 HB3 0.03 0.08 0.12 -0.04 1.79 1.98 1yqeA1 LYS 270 HG2 0.13 0.06 -0.16 -0.04 1.46 1.46 1yqeA1 LYS 270 HG3 0.06 0.02 0.05 -0.04 1.46 1.55 1yqeA1 LYS 270 HD2 0.04 -0.03 0.03 -0.04 1.69 1.70 1yqeA1 LYS 270 HD3 0.06 -0.05 0.04 -0.04 1.68 1.69 1yqeA1 LYS 270 HE2 0.05 0.02 -0.00 -0.04 2.99 3.02 1yqeA1 LYS 270 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 1yqeA1 VAL 271 H -0.03 0.30 -0.24 -0.55 8.24 7.72 1yqeA1 VAL 271 HA 0.16 0.08 0.31 -0.75 4.13 3.93 1yqeA1 VAL 271 HB -0.16 0.04 0.03 -0.04 2.12 2.00 1yqeA1 VAL 271 HG13 -0.52 0.02 -0.22 -0.04 0.97 0.21 1yqeA1 VAL 271 HG23 -0.52 0.02 -0.16 -0.04 0.95 0.25 1yqeA1 LYS 272 H 0.02 0.44 -0.16 -0.55 8.42 8.16 1yqeA1 LYS 272 HA 0.07 0.09 0.25 -0.75 4.32 3.97 1yqeA1 LYS 272 HB2 0.03 0.02 0.08 -0.04 1.87 1.97 1yqeA1 LYS 272 HB3 0.04 0.02 -0.03 -0.04 1.79 1.77 1yqeA1 LYS 272 HG2 0.04 0.03 -0.11 -0.04 1.46 1.38 1yqeA1 LYS 272 HG3 0.02 0.09 0.03 -0.04 1.46 1.56 1yqeA1 LYS 272 HD2 0.02 -0.11 -0.07 -0.04 1.69 1.50 1yqeA1 LYS 272 HD3 0.02 -0.10 -0.11 -0.04 1.68 1.46 1yqeA1 LYS 272 HE2 0.03 0.07 -0.06 -0.04 2.99 2.99 1yqeA1 LYS 272 HE3 0.03 0.05 -0.07 -0.04 2.99 2.96 1yqeA1 LYS 273 H 0.06 0.20 -0.50 -0.55 8.42 7.63 1yqeA1 LYS 273 HA 0.03 0.14 0.66 -0.75 4.32 4.40 1yqeA1 LYS 273 HB2 0.03 -0.05 0.05 -0.04 1.87 1.86 1yqeA1 LYS 273 HB3 0.03 0.00 0.16 -0.04 1.79 1.95 1yqeA1 LYS 273 HG2 0.00 0.05 -0.31 -0.04 1.46 1.17 1yqeA1 LYS 273 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 1yqeA1 LYS 273 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1yqeA1 LYS 273 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.59 1yqeA1 LYS 273 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.88 1yqeA1 LYS 273 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 1yqeA1 ASP 274 H 0.09 0.64 0.09 -0.55 8.40 8.67 1yqeA1 ASP 274 HA -0.11 0.18 0.79 -0.75 4.63 4.73 1yqeA1 ASP 274 HB2 -0.16 0.02 0.06 -0.04 2.71 2.59 1yqeA1 ASP 274 HB3 -0.39 -0.02 0.14 -0.04 2.70 2.39 1yqeA1 PHE 275 H 0.21 0.33 -0.31 -0.55 8.34 8.02 1yqeA1 PHE 275 HA 0.08 0.25 0.93 -0.75 4.62 5.12 1yqeA1 PHE 275 HB2 0.12 0.14 0.10 -0.04 3.15 3.46 1yqeA1 PHE 275 HB3 0.21 -0.18 0.19 -0.04 3.06 3.24 1yqeA1 PHE 275 HD2 0.06 0.05 -0.02 -0.04 7.28 7.33 1yqeA1 PHE 275 HE2 0.04 -0.04 -0.10 -0.04 7.38 7.23 1yqeA1 PHE 275 HZ 0.07 -0.03 -0.08 -0.04 7.32 7.24 1yqeA1 ARG 276 H 0.07 0.10 -0.20 -0.55 8.46 7.88 1yqeA1 ARG 276 HA 0.11 0.18 0.55 -0.75 4.34 4.42 1yqeA1 ARG 276 HB2 0.04 -0.07 -0.05 -0.04 1.90 1.78 1yqeA1 ARG 276 HB3 0.05 0.13 0.07 -0.04 1.80 2.02 1yqeA1 ARG 276 HG2 0.06 0.10 0.10 -0.04 1.67 1.89 1yqeA1 ARG 276 HG3 0.05 0.01 0.04 -0.04 1.67 1.72 1yqeA1 ARG 276 HD2 0.03 -0.02 0.06 -0.04 3.22 3.26 1yqeA1 ARG 276 HD3 0.03 -0.08 0.08 -0.04 3.22 3.20 1yqeA1 LEU 277 H 0.08 0.46 0.29 -0.55 8.37 8.65 1yqeA1 LEU 277 HA 0.12 0.09 0.61 -0.75 4.35 4.42 1yqeA1 LEU 277 HB2 0.06 -0.04 0.14 -0.04 1.64 1.76 1yqeA1 LEU 277 HB3 0.09 -0.08 0.07 -0.04 1.64 1.68 1yqeA1 LEU 277 HG 0.09 -0.01 -0.51 -0.04 1.64 1.16 1yqeA1 LEU 277 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 1yqeA1 LEU 277 HD23 0.28 0.00 -0.17 -0.04 0.89 0.96 1yqeA1 VAL 278 HA 0.05 0.05 -0.24 -0.75 4.13 3.24 1yqeA1 VAL 278 HB 0.02 -0.05 -0.06 -0.04 2.12 1.99 1yqeA1 VAL 278 HG13 0.03 0.03 -0.21 -0.04 0.97 0.78 1yqeA1 VAL 278 HG23 0.02 0.08 0.21 -0.04 0.95 1.22