============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 9 0.900 36.448 26.323 125.795 -99.200 -91.000 PHE 10 1.000 43.064 27.715 130.806 -99.200 -91.000 HIS 14 0.900 45.071 38.155 117.562 -99.200 -91.000 HIS 18 0.900 51.828 40.270 117.621 -99.200 -91.000 TRP 21 1.040 50.359 34.437 114.048 -99.200 -91.000 TRP6 21 1.020 52.348 35.213 115.049 -99.200 -91.000 TRP 23 1.040 47.274 32.842 121.792 -99.200 -91.000 TRP6 23 1.020 47.993 33.652 123.910 -99.200 -91.000 HIS 24 0.900 53.991 28.036 117.403 -99.200 -91.000 HIS 35 0.900 43.826 22.922 131.862 -99.200 -91.000 PHE 58 1.000 41.117 46.668 120.800 -99.200 -91.000 TYR 61 0.840 41.469 43.495 117.046 -99.200 -91.000 PHE 68 1.000 34.585 30.267 122.060 -99.200 -91.000 TYR 96 0.840 28.547 37.448 124.963 -99.200 -91.000 PHE 105 1.000 43.158 41.420 132.406 -99.200 -91.000 HIS 106 0.900 51.026 36.007 128.103 -99.200 -91.000 HIS 115 0.900 41.406 56.387 135.696 -99.200 -91.000 TYR 119 0.840 44.072 56.052 133.049 -99.200 -91.000 PHE 128 1.000 58.766 50.676 123.808 -99.200 -91.000 TRP 131 1.040 55.219 51.984 120.101 -99.200 -91.000 TRP6 131 1.020 53.568 50.330 120.012 -99.200 -91.000 TYR 136 0.840 53.306 54.753 113.950 -99.200 -91.000 PHE 137 1.000 51.212 52.032 106.876 -99.200 -91.000 PHE 139 1.000 40.867 52.230 108.806 -99.200 -91.000 PHE 154 1.000 59.652 42.520 109.460 -99.200 -91.000 PHE 162 1.000 57.616 37.975 118.458 -99.200 -91.000 TYR 170 0.840 62.994 38.505 114.369 -99.200 -91.000 PHE 183 1.000 40.268 49.816 115.254 -99.200 -91.000 PHE 193 1.000 36.509 48.504 128.506 -99.200 -91.000 TYR 198 0.840 37.546 44.929 132.808 -99.200 -91.000 TYR 205 0.840 49.477 42.784 135.151 -99.200 -91.000 TRP 207 1.040 54.300 41.412 136.574 -99.200 -91.000 TRP6 207 1.020 56.045 42.994 136.641 -99.200 -91.000 PHE 214 1.000 52.054 46.139 126.827 -99.200 -91.000 PHE 218 1.000 51.321 50.238 130.842 -99.200 -91.000 TRP 221 1.040 49.961 53.828 136.561 -99.200 -91.000 TRP6 221 1.020 48.434 53.373 134.819 -99.200 -91.000 TYR 226 0.840 40.193 47.348 137.635 -99.200 -91.000 TYR 232 0.840 49.701 33.102 139.454 -99.200 -91.000 HIS 239 0.900 54.693 42.050 125.098 -99.200 -91.000 HIS 251 0.900 52.627 25.178 138.192 -99.200 -91.000 TYR 260 0.840 40.042 33.141 140.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dwqA1 PRO -4 HA 0.00 -0.06 0.19 -0.51 4.44 4.06 1dwqA1 PRO -4 HB2 0.00 0.01 -0.05 -0.04 2.28 2.20 1dwqA1 PRO -4 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 1dwqA1 PRO -4 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 1dwqA1 PRO -4 HG3 0.00 -0.02 0.02 -0.04 2.03 1.99 1dwqA1 PRO -4 HD2 0.00 0.02 -0.01 -0.04 3.68 3.65 1dwqA1 PRO -4 HD3 0.00 -0.03 0.01 -0.04 3.65 3.59 1dwqA1 ILE -3 H 0.00 0.38 0.04 -0.55 8.25 8.13 1dwqA1 ILE -3 HA 0.00 0.04 0.31 -0.75 4.18 3.77 1dwqA1 ILE -3 HB 0.00 0.04 0.19 -0.04 1.89 2.08 1dwqA1 ILE -3 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.40 1dwqA1 ILE -3 HG13 0.00 -0.00 -0.20 -0.04 1.21 0.96 1dwqA1 ILE -3 HG23 0.00 0.00 -0.12 -0.04 0.93 0.77 1dwqA1 ILE -3 HD13 0.00 0.00 0.02 -0.04 0.88 0.86 1dwqA1 SER -2 H 0.00 0.14 0.07 -0.55 8.46 8.13 1dwqA1 SER -2 HA 0.01 0.15 0.76 -0.75 4.49 4.65 1dwqA1 SER -2 HB2 0.01 0.05 -0.14 -0.04 3.95 3.83 1dwqA1 SER -2 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 1dwqA1 LYS -1 H 0.01 0.22 0.14 -0.55 8.42 8.23 1dwqA1 LYS -1 HA 0.01 0.13 0.80 -0.75 4.32 4.51 1dwqA1 LYS -1 HB2 -0.00 -0.02 -0.19 -0.04 1.87 1.62 1dwqA1 LYS -1 HB3 -0.00 0.01 0.05 -0.04 1.79 1.80 1dwqA1 LYS -1 HG2 0.00 -0.00 -0.21 -0.04 1.46 1.21 1dwqA1 LYS -1 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 1dwqA1 LYS -1 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.51 1dwqA1 LYS -1 HD3 -0.01 0.06 -0.05 -0.04 1.68 1.64 1dwqA1 LYS -1 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.90 1dwqA1 LYS -1 HE3 0.00 -0.09 -0.05 -0.04 2.99 2.80 1dwqA1 MET 1 H 0.01 0.29 0.15 -0.55 8.47 8.38 1dwqA1 MET 1 HA 0.03 0.13 0.63 -0.75 4.52 4.56 1dwqA1 MET 1 HB2 0.02 -0.03 -0.10 -0.04 2.15 2.00 1dwqA1 MET 1 HB3 0.01 -0.01 0.03 -0.04 2.03 2.02 1dwqA1 MET 1 HG2 0.04 0.08 -0.07 -0.04 2.63 2.65 1dwqA1 MET 1 HG3 0.05 0.01 0.11 -0.04 2.56 2.68 1dwqA1 MET 1 HE3 0.05 -0.01 -0.00 -0.04 2.10 2.10 1dwqA1 VAL 2 H 0.06 0.20 0.09 -0.55 8.24 8.05 1dwqA1 VAL 2 HA 0.03 0.15 0.84 -0.75 4.13 4.39 1dwqA1 VAL 2 HB 0.04 -0.11 -0.37 -0.04 2.12 1.64 1dwqA1 VAL 2 HG13 0.02 0.06 -0.14 -0.04 0.97 0.87 1dwqA1 VAL 2 HG23 0.01 0.03 -0.28 -0.04 0.95 0.67 1dwqA1 THR 3 H 0.03 0.17 0.17 -0.55 8.28 8.10 1dwqA1 THR 3 HA 0.15 0.16 0.85 -0.75 4.39 4.79 1dwqA1 THR 3 HB -0.03 0.10 -0.05 -0.04 4.32 4.29 1dwqA1 THR 3 HG23 -0.09 0.01 -0.09 -0.04 1.22 1.01 1dwqA1 ALA 4 H 0.49 0.16 0.17 -0.55 8.40 8.67 1dwqA1 ALA 4 HA -0.06 0.25 0.93 -0.75 4.34 4.71 1dwqA1 ALA 4 HB3 -0.52 -0.00 -0.13 -0.04 1.41 0.72 1dwqA1 HIS 5 H -0.12 0.28 0.21 -0.55 8.41 8.24 1dwqA1 HIS 5 HA -0.03 0.38 1.04 -0.75 4.63 5.27 1dwqA1 HIS 5 HB2 -0.02 0.00 0.06 -0.04 3.26 3.26 1dwqA1 HIS 5 HB3 -0.05 0.07 0.24 -0.04 3.20 3.42 1dwqA1 HIS 5 HD2 0.02 0.21 -0.23 -0.04 6.97 6.92 1dwqA1 HIS 5 HE1 0.33 0.00 -0.13 -0.04 7.75 7.91 1dwqA1 PHE 6 H 0.28 0.58 0.26 -0.55 8.34 8.91 1dwqA1 PHE 6 HA -0.11 0.27 0.86 -0.75 4.62 4.89 1dwqA1 PHE 6 HB2 -0.11 -0.03 0.09 -0.04 3.15 3.06 1dwqA1 PHE 6 HB3 -0.21 -0.03 -0.08 -0.04 3.06 2.70 1dwqA1 PHE 6 HD2 -0.15 0.06 -0.14 -0.04 7.28 7.01 1dwqA1 PHE 6 HE2 -0.73 0.02 -0.13 -0.04 7.38 6.50 1dwqA1 PHE 6 HZ -0.31 0.22 -0.19 -0.04 7.32 6.99 1dwqA1 VAL 7 H -0.09 0.71 0.35 -0.55 8.24 8.66 1dwqA1 VAL 7 HA -0.24 0.23 0.97 -0.75 4.13 4.33 1dwqA1 VAL 7 HB -0.19 -0.07 0.10 -0.04 2.12 1.92 1dwqA1 VAL 7 HG13 -0.43 -0.01 -0.12 -0.04 0.97 0.38 1dwqA1 VAL 7 HG23 -0.24 0.02 -0.15 -0.04 0.95 0.54 1dwqA1 LEU 8 H -0.39 0.65 0.35 -0.55 8.37 8.43 1dwqA1 LEU 8 HA -0.80 0.17 0.78 -0.75 4.35 3.74 1dwqA1 LEU 8 HB2 -0.98 -0.07 0.20 -0.04 1.64 0.75 1dwqA1 LEU 8 HB3 -2.85 -0.05 -0.02 -0.04 1.64 -1.32 1dwqA1 LEU 8 HG -0.45 0.10 -0.16 -0.04 1.64 1.09 1dwqA1 LEU 8 HD13 -0.57 -0.02 -0.11 -0.04 0.93 0.20 1dwqA1 LEU 8 HD23 -0.65 0.00 -0.24 -0.04 0.89 -0.04 1dwqA1 ILE 9 H -0.25 0.82 0.40 -0.55 8.25 8.68 1dwqA1 ILE 9 HA 0.02 0.11 0.98 -0.75 4.18 4.53 1dwqA1 ILE 9 HB -0.04 -0.02 0.16 -0.04 1.89 1.94 1dwqA1 ILE 9 HG12 -0.16 0.10 -0.26 -0.04 1.49 1.13 1dwqA1 ILE 9 HG13 -0.09 -0.02 -0.14 -0.04 1.21 0.92 1dwqA1 ILE 9 HG23 -0.10 0.04 -0.03 -0.04 0.93 0.80 1dwqA1 ILE 9 HD13 -0.15 0.03 -0.25 -0.04 0.88 0.48 1dwqA1 HIS 10 H 0.25 0.18 0.08 -0.55 8.41 8.38 1dwqA1 HIS 10 HA -0.02 0.01 0.59 -0.75 4.63 4.45 1dwqA1 HIS 10 HB2 -0.23 -0.06 -0.00 -0.04 3.26 2.93 1dwqA1 HIS 10 HB3 -0.05 0.04 -0.15 -0.04 3.20 2.99 1dwqA1 HIS 10 HD2 0.06 0.34 0.04 -0.04 6.97 7.38 1dwqA1 HIS 10 HE1 0.22 0.04 -0.17 -0.04 7.75 7.80 1dwqA1 THR 11 H -0.10 0.01 0.12 -0.55 8.28 7.76 1dwqA1 THR 11 HA 0.14 0.23 0.63 -0.75 4.39 4.64 1dwqA1 THR 11 HB -0.07 0.07 -0.04 -0.04 4.32 4.23 1dwqA1 THR 11 HG23 -0.23 0.05 -0.05 -0.04 1.22 0.94 1dwqA1 ILE 12 H 0.27 0.07 0.16 -0.55 8.25 8.20 1dwqA1 ILE 12 HA 0.33 0.11 0.29 -0.75 4.18 4.16 1dwqA1 ILE 12 HB 0.09 -0.12 0.16 -0.04 1.89 1.98 1dwqA1 ILE 12 HG12 0.29 -0.03 0.06 -0.04 1.49 1.77 1dwqA1 ILE 12 HG13 0.28 0.04 -0.15 -0.04 1.21 1.34 1dwqA1 ILE 12 HG23 -0.01 0.05 0.11 -0.04 0.93 1.04 1dwqA1 ILE 12 HD13 0.19 -0.01 -0.26 -0.04 0.88 0.77 1dwqA1 CYS 13 H 0.27 0.21 0.13 -0.55 8.50 8.55 1dwqA1 CYS 13 HA 0.19 0.23 0.22 -0.75 4.58 4.46 1dwqA1 CYS 13 HB2 0.29 0.14 0.08 -0.04 2.97 3.44 1dwqA1 CYS 13 HB3 0.14 0.04 0.18 -0.04 2.97 3.28 1dwqA1 HIS 14 H 0.46 0.44 -0.72 -0.55 8.41 8.03 1dwqA1 HIS 14 HA 0.40 0.14 0.72 -0.75 4.63 5.14 1dwqA1 HIS 14 HB2 0.01 0.18 0.07 -0.04 3.26 3.48 1dwqA1 HIS 14 HB3 -0.55 -0.17 0.21 -0.04 3.20 2.65 1dwqA1 HIS 14 HD2 -0.09 -0.05 0.02 -0.04 6.97 6.80 1dwqA1 HIS 14 HE1 0.22 -0.05 -0.04 -0.04 7.75 7.84 1dwqA1 GLY 15 H -1.10 0.18 0.19 -0.55 8.43 7.16 1dwqA1 GLY 15 HA2 -1.10 0.19 0.50 -0.51 4.01 3.09 1dwqA1 GLY 15 HA3 -0.16 -0.01 0.38 -0.51 4.01 3.72 1dwqA1 ALA 16 H -0.05 0.20 0.08 -0.55 8.40 8.08 1dwqA1 ALA 16 HA 0.27 0.12 0.13 -0.75 4.34 4.11 1dwqA1 ALA 16 HB3 0.12 0.04 -0.20 -0.04 1.41 1.33 1dwqA1 TRP 17 H 0.05 0.03 -0.42 -0.55 7.97 7.08 1dwqA1 TRP 17 HA 0.09 0.10 0.25 -0.75 4.62 4.30 1dwqA1 TRP 17 HB2 -0.04 0.05 -0.00 -0.04 3.23 3.20 1dwqA1 TRP 17 HB3 -0.02 0.04 0.03 -0.04 3.23 3.24 1dwqA1 TRP 17 HD1 -0.05 -0.05 -0.02 -0.04 7.22 7.06 1dwqA1 TRP 17 HE1 -0.06 0.16 -0.15 -0.04 10.20 10.11 1dwqA1 TRP 17 HE3 0.04 -0.02 -0.41 -0.04 7.59 7.16 1dwqA1 TRP 17 HZ2 -0.10 0.12 0.00 -0.04 7.44 7.42 1dwqA1 TRP 17 HZ3 0.17 -0.01 -0.09 -0.04 7.13 7.15 1dwqA1 TRP 17 HH2 0.14 0.00 -0.01 -0.04 7.19 7.28 1dwqA1 ILE 18 H -1.01 0.44 -0.18 -0.55 8.25 6.95 1dwqA1 ILE 18 HA -0.08 0.08 0.20 -0.75 4.18 3.62 1dwqA1 ILE 18 HB -0.85 -0.04 -0.05 -0.04 1.89 0.90 1dwqA1 ILE 18 HG12 -0.84 -0.04 0.05 -0.04 1.49 0.62 1dwqA1 ILE 18 HG13 -1.32 -0.01 0.14 -0.04 1.21 -0.01 1dwqA1 ILE 18 HG23 -0.26 -0.01 0.03 -0.04 0.93 0.65 1dwqA1 ILE 18 HD13 -1.44 -0.02 -0.05 -0.04 0.88 -0.68 1dwqA1 TRP 19 H -0.10 0.52 -0.39 -0.55 7.97 7.46 1dwqA1 TRP 19 HA -0.11 0.05 0.54 -0.75 4.62 4.34 1dwqA1 TRP 19 HB2 -0.06 0.22 0.06 -0.04 3.23 3.41 1dwqA1 TRP 19 HB3 -0.09 -0.10 0.13 -0.04 3.23 3.14 1dwqA1 TRP 19 HD1 -0.10 0.12 0.03 -0.04 7.22 7.23 1dwqA1 TRP 19 HE1 -0.10 -0.05 -0.44 -0.04 10.20 9.58 1dwqA1 TRP 19 HE3 -0.21 -0.05 -0.07 -0.04 7.59 7.22 1dwqA1 TRP 19 HZ2 -0.22 0.32 -0.41 -0.04 7.44 7.09 1dwqA1 TRP 19 HZ3 -0.55 -0.02 -0.14 -0.04 7.13 6.38 1dwqA1 TRP 19 HH2 -0.53 0.03 -0.26 -0.04 7.19 6.39 1dwqA1 HIS 20 H 0.28 0.47 -0.44 -0.55 8.41 8.18 1dwqA1 HIS 20 HA 0.12 0.07 0.26 -0.75 4.63 4.33 1dwqA1 HIS 20 HB2 0.10 -0.00 0.10 -0.04 3.26 3.42 1dwqA1 HIS 20 HB3 0.16 0.07 0.12 -0.04 3.20 3.52 1dwqA1 HIS 20 HD2 0.22 0.33 0.12 -0.04 6.97 7.59 1dwqA1 HIS 20 HE1 0.07 -0.04 -0.06 -0.04 7.75 7.67 1dwqA1 LYS 21 H -0.22 0.07 -0.32 -0.55 8.42 7.40 1dwqA1 LYS 21 HA -0.10 0.23 0.92 -0.75 4.32 4.62 1dwqA1 LYS 21 HB2 -0.16 0.11 0.15 -0.04 1.87 1.93 1dwqA1 LYS 21 HB3 -0.08 -0.02 -0.00 -0.04 1.79 1.64 1dwqA1 LYS 21 HG2 -0.15 0.04 -0.00 -0.04 1.46 1.31 1dwqA1 LYS 21 HG3 -0.79 -0.06 -0.11 -0.04 1.46 0.45 1dwqA1 LYS 21 HD2 -0.08 -0.06 0.03 -0.04 1.69 1.54 1dwqA1 LYS 21 HD3 -0.11 0.04 0.14 -0.04 1.68 1.71 1dwqA1 LYS 21 HE2 -0.01 0.04 0.05 -0.04 2.99 3.03 1dwqA1 LYS 21 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1dwqA1 LEU 22 H 0.04 0.05 -0.01 -0.55 8.37 7.91 1dwqA1 LEU 22 HA 0.01 0.07 0.54 -0.75 4.35 4.21 1dwqA1 LEU 22 HB2 0.13 0.01 0.14 -0.04 1.64 1.88 1dwqA1 LEU 22 HB3 0.25 -0.00 0.11 -0.04 1.64 1.95 1dwqA1 LEU 22 HG -0.11 0.03 -0.18 -0.04 1.64 1.34 1dwqA1 LEU 22 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1dwqA1 LEU 22 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1dwqA1 LYS 23 H 0.09 0.64 -0.09 -0.55 8.42 8.50 1dwqA1 LYS 23 HA -0.03 -0.01 0.21 -0.75 4.32 3.74 1dwqA1 LYS 23 HB2 0.05 -0.05 0.02 -0.04 1.87 1.85 1dwqA1 LYS 23 HB3 0.08 0.10 0.04 -0.04 1.79 1.97 1dwqA1 LYS 23 HG2 0.04 0.04 -0.20 -0.04 1.46 1.30 1dwqA1 LYS 23 HG3 0.01 -0.05 -0.08 -0.04 1.46 1.29 1dwqA1 LYS 23 HD2 -0.00 -0.08 -0.15 -0.04 1.69 1.41 1dwqA1 LYS 23 HD3 0.06 0.00 -0.08 -0.04 1.68 1.62 1dwqA1 LYS 23 HE2 0.00 0.13 -0.08 -0.04 2.99 3.00 1dwqA1 LYS 23 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1dwqA1 PRO 24 HA 0.03 0.05 0.48 -0.51 4.44 4.49 1dwqA1 PRO 24 HB2 0.02 0.01 -0.01 -0.04 2.28 2.27 1dwqA1 PRO 24 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1dwqA1 PRO 24 HG2 0.02 0.18 0.05 -0.04 2.03 2.23 1dwqA1 PRO 24 HG3 0.05 0.10 0.13 -0.04 2.03 2.27 1dwqA1 PRO 24 HD2 0.05 -0.02 -0.34 -0.04 3.68 3.32 1dwqA1 PRO 24 HD3 0.06 0.08 0.03 -0.04 3.65 3.78 1dwqA1 ALA 25 H 0.01 0.40 -0.34 -0.55 8.40 7.92 1dwqA1 ALA 25 HA 0.01 0.02 0.38 -0.75 4.34 3.99 1dwqA1 ALA 25 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1dwqA1 LEU 26 H -0.01 0.56 -0.12 -0.55 8.37 8.25 1dwqA1 LEU 26 HA 0.10 0.04 0.31 -0.75 4.35 4.05 1dwqA1 LEU 26 HB2 -0.03 0.14 0.04 -0.04 1.64 1.75 1dwqA1 LEU 26 HB3 0.04 -0.03 -0.10 -0.04 1.64 1.50 1dwqA1 LEU 26 HG -0.17 0.04 -0.03 -0.04 1.64 1.43 1dwqA1 LEU 26 HD13 -0.44 -0.03 -0.17 -0.04 0.93 0.26 1dwqA1 LEU 26 HD23 -0.47 -0.01 -0.06 -0.04 0.89 0.31 1dwqA1 GLU 27 H 0.04 0.42 -0.16 -0.55 8.60 8.35 1dwqA1 GLU 27 HA 0.06 0.22 0.56 -0.75 4.29 4.37 1dwqA1 GLU 27 HB2 0.03 0.03 0.14 -0.04 2.09 2.25 1dwqA1 GLU 27 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 1dwqA1 GLU 27 HG2 0.03 0.08 0.05 -0.04 2.34 2.47 1dwqA1 GLU 27 HG3 0.04 0.08 0.01 -0.04 2.34 2.43 1dwqA1 ARG 28 H 0.02 0.48 -0.22 -0.55 8.46 8.19 1dwqA1 ARG 28 HA 0.00 0.01 0.43 -0.75 4.34 4.03 1dwqA1 ARG 28 HB2 0.01 0.16 0.18 -0.04 1.90 2.21 1dwqA1 ARG 28 HB3 0.00 -0.06 0.05 -0.04 1.80 1.75 1dwqA1 ARG 28 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 1dwqA1 ARG 28 HG3 0.01 0.23 0.06 -0.04 1.67 1.93 1dwqA1 ARG 28 HD2 0.00 -0.02 0.01 -0.04 3.22 3.18 1dwqA1 ARG 28 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.12 1dwqA1 ALA 29 H 0.03 0.23 -0.49 -0.55 8.40 7.62 1dwqA1 ALA 29 HA -0.04 0.05 0.53 -0.75 4.34 4.13 1dwqA1 ALA 29 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1dwqA1 GLY 30 H -0.04 0.56 -0.36 -0.55 8.43 8.04 1dwqA1 GLY 30 HA2 -0.05 -0.00 0.29 -0.51 4.01 3.74 1dwqA1 GLY 30 HA3 -0.11 0.07 0.58 -0.51 4.01 4.04 1dwqA1 HIS 31 H -0.04 0.29 -0.05 -0.55 8.41 8.07 1dwqA1 HIS 31 HA 0.06 0.03 0.55 -0.75 4.63 4.51 1dwqA1 HIS 31 HB2 0.17 -0.02 -0.15 -0.04 3.26 3.23 1dwqA1 HIS 31 HB3 0.31 0.07 0.01 -0.04 3.20 3.55 1dwqA1 HIS 31 HD2 0.08 0.05 0.09 -0.04 6.97 7.15 1dwqA1 HIS 31 HE1 0.14 0.19 0.11 -0.04 7.75 8.15 1dwqA1 LYS 32 H 0.11 0.60 0.37 -0.55 8.42 8.93 1dwqA1 LYS 32 HA -0.02 0.09 0.75 -0.75 4.32 4.39 1dwqA1 LYS 32 HB2 -0.08 0.05 0.11 -0.04 1.87 1.91 1dwqA1 LYS 32 HB3 -0.27 -0.08 0.21 -0.04 1.79 1.61 1dwqA1 LYS 32 HG2 -0.15 0.01 0.04 -0.04 1.46 1.32 1dwqA1 LYS 32 HG3 -0.26 0.01 -0.01 -0.04 1.46 1.16 1dwqA1 LYS 32 HD2 -1.58 -0.03 -0.16 -0.04 1.69 -0.11 1dwqA1 LYS 32 HD3 -0.37 0.04 -0.33 -0.04 1.68 0.97 1dwqA1 LYS 32 HE2 -0.10 -0.00 -0.04 -0.04 2.99 2.80 1dwqA1 LYS 32 HE3 -0.15 0.00 -0.06 -0.04 2.99 2.75 1dwqA1 VAL 33 H 0.01 0.21 0.11 -0.55 8.24 8.01 1dwqA1 VAL 33 HA 0.13 0.28 1.10 -0.75 4.13 4.89 1dwqA1 VAL 33 HB 0.01 -0.03 0.02 -0.04 2.12 2.07 1dwqA1 VAL 33 HG13 -0.08 -0.04 -0.16 -0.04 0.97 0.65 1dwqA1 VAL 33 HG23 0.07 0.05 -0.26 -0.04 0.95 0.76 1dwqA1 THR 34 H 0.02 0.72 0.33 -0.55 8.28 8.80 1dwqA1 THR 34 HA -0.05 0.16 0.84 -0.75 4.39 4.59 1dwqA1 THR 34 HB -0.30 -0.03 0.17 -0.04 4.32 4.12 1dwqA1 THR 34 HG23 -0.55 -0.01 -0.14 -0.04 1.22 0.48 1dwqA1 ALA 35 H -0.07 0.26 0.04 -0.55 8.40 8.09 1dwqA1 ALA 35 HA -0.23 0.20 1.02 -0.75 4.34 4.58 1dwqA1 ALA 35 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 1dwqA1 LEU 36 H -0.12 0.37 0.13 -0.55 8.37 8.19 1dwqA1 LEU 36 HA -0.03 0.14 0.75 -0.75 4.35 4.46 1dwqA1 LEU 36 HB2 -0.11 -0.01 -0.03 -0.04 1.64 1.45 1dwqA1 LEU 36 HB3 -0.06 0.08 -0.12 -0.04 1.64 1.50 1dwqA1 LEU 36 HG -0.38 -0.01 -0.18 -0.04 1.64 1.03 1dwqA1 LEU 36 HD13 -0.24 0.01 -0.23 -0.04 0.93 0.43 1dwqA1 LEU 36 HD23 -0.20 0.02 -0.13 -0.04 0.89 0.54 1dwqA1 ASP 37 H 0.04 0.21 0.17 -0.55 8.40 8.27 1dwqA1 ASP 37 HA 0.14 -0.02 0.81 -0.75 4.63 4.81 1dwqA1 ASP 37 HB2 0.05 0.02 0.12 -0.04 2.71 2.85 1dwqA1 ASP 37 HB3 0.06 0.31 -0.04 -0.04 2.70 2.99 1dwqA1 MET 38 H 0.60 0.07 0.05 -0.55 8.47 8.64 1dwqA1 MET 38 HA -0.14 0.09 0.45 -0.75 4.52 4.16 1dwqA1 MET 38 HB2 -0.31 -0.01 -0.02 -0.04 2.15 1.77 1dwqA1 MET 38 HB3 -1.02 0.19 0.14 -0.04 2.03 1.30 1dwqA1 MET 38 HG2 -0.32 -0.06 -0.11 -0.04 2.63 2.11 1dwqA1 MET 38 HG3 -0.51 0.03 -0.05 -0.04 2.56 1.99 1dwqA1 MET 38 HE3 -0.10 0.02 -0.31 -0.04 2.10 1.67 1dwqA1 ALA 39 H -0.33 0.55 0.29 -0.55 8.40 8.37 1dwqA1 ALA 39 HA 0.00 -0.01 0.21 -0.75 4.34 3.79 1dwqA1 ALA 39 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1dwqA1 ALA 40 H 0.06 0.02 0.05 -0.55 8.40 7.99 1dwqA1 ALA 40 HA 0.07 0.42 0.28 -0.75 4.34 4.36 1dwqA1 ALA 40 HB3 0.13 -0.04 -0.34 -0.04 1.41 1.12 1dwqA1 SER 41 H 0.12 0.35 -0.35 -0.55 8.46 8.03 1dwqA1 SER 41 HA 0.15 0.21 0.90 -0.75 4.49 4.99 1dwqA1 SER 41 HB2 0.13 -0.28 0.02 -0.04 3.95 3.79 1dwqA1 SER 41 HB3 0.08 0.45 0.18 -0.04 3.93 4.61 1dwqA1 GLY 42 H 0.14 0.31 -0.01 -0.55 8.43 8.32 1dwqA1 GLY 42 HA2 0.31 0.07 0.30 -0.51 4.01 4.18 1dwqA1 GLY 42 HA3 0.13 -0.24 0.47 -0.51 4.01 3.86 1dwqA1 ILE 43 H 0.08 0.00 0.17 -0.55 8.25 7.95 1dwqA1 ILE 43 HA 0.03 0.32 0.92 -0.75 4.18 4.70 1dwqA1 ILE 43 HB 0.02 0.02 0.18 -0.04 1.89 2.07 1dwqA1 ILE 43 HG12 0.06 -0.12 0.07 -0.04 1.49 1.46 1dwqA1 ILE 43 HG13 0.04 0.03 -0.05 -0.04 1.21 1.19 1dwqA1 ILE 43 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 1dwqA1 ILE 43 HD13 0.03 0.01 0.02 -0.04 0.88 0.89 1dwqA1 ASP 44 H 0.05 0.58 -0.24 -0.55 8.40 8.24 1dwqA1 ASP 44 HA 0.03 0.07 0.56 -0.75 4.63 4.53 1dwqA1 ASP 44 HB2 0.04 0.03 0.01 -0.04 2.71 2.76 1dwqA1 ASP 44 HB3 0.06 -0.01 0.09 -0.04 2.70 2.80 1dwqA1 PRO 45 HA 0.01 0.14 0.13 -0.51 4.44 4.22 1dwqA1 PRO 45 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 1dwqA1 PRO 45 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1dwqA1 PRO 45 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 1dwqA1 PRO 45 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1dwqA1 PRO 45 HD2 0.02 0.02 0.23 -0.04 3.68 3.91 1dwqA1 PRO 45 HD3 0.02 0.25 0.28 -0.04 3.65 4.16 1dwqA1 ARG 46 H 0.03 -0.04 -0.42 -0.55 8.46 7.48 1dwqA1 ARG 46 HA 0.01 0.09 0.39 -0.75 4.34 4.07 1dwqA1 ARG 46 HB2 0.04 -0.26 0.03 -0.04 1.90 1.66 1dwqA1 ARG 46 HB3 0.03 0.07 -0.08 -0.04 1.80 1.78 1dwqA1 ARG 46 HG2 0.01 0.05 -0.01 -0.04 1.67 1.69 1dwqA1 ARG 46 HG3 0.02 -0.02 -0.04 -0.04 1.67 1.59 1dwqA1 ARG 46 HD2 0.03 -0.00 -0.06 -0.04 3.22 3.15 1dwqA1 ARG 46 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 1dwqA1 GLN 47 H -0.01 0.12 0.17 -0.55 8.47 8.19 1dwqA1 GLN 47 HA -0.00 0.33 0.89 -0.75 4.36 4.83 1dwqA1 GLN 47 HB2 -0.06 -0.05 0.05 -0.04 2.15 2.05 1dwqA1 GLN 47 HB3 -0.07 -0.08 0.04 -0.04 2.02 1.87 1dwqA1 GLN 47 HG2 -0.03 0.05 -0.04 -0.04 2.40 2.35 1dwqA1 GLN 47 HG3 -0.04 -0.00 -0.00 -0.04 2.39 2.30 1dwqA1 GLN 47 HE21 -0.01 0.10 0.01 -0.04 6.97 7.02 1dwqA1 GLN 47 HE22 -0.04 -0.15 0.07 -0.04 7.69 7.54 1dwqA1 ILE 48 H -0.02 0.24 0.12 -0.55 8.25 8.04 1dwqA1 ILE 48 HA 0.09 0.05 0.04 -0.75 4.18 3.61 1dwqA1 ILE 48 HB 0.07 0.19 0.05 -0.04 1.89 2.16 1dwqA1 ILE 48 HG12 0.09 -0.05 -0.24 -0.04 1.49 1.26 1dwqA1 ILE 48 HG13 0.21 -0.01 -0.12 -0.04 1.21 1.25 1dwqA1 ILE 48 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1dwqA1 ILE 48 HD13 0.28 0.01 -0.08 -0.04 0.88 1.06 1dwqA1 GLU 49 H -0.26 0.07 -0.37 -0.55 8.60 7.49 1dwqA1 GLU 49 HA -2.10 0.09 0.07 -0.75 4.29 1.60 1dwqA1 GLU 49 HB2 -0.31 0.01 -0.02 -0.04 2.09 1.73 1dwqA1 GLU 49 HB3 -0.53 0.05 0.07 -0.04 1.99 1.54 1dwqA1 GLU 49 HG2 -0.23 0.06 -0.02 -0.04 2.34 2.11 1dwqA1 GLU 49 HG3 -0.64 -0.01 -0.10 -0.04 2.34 1.54 1dwqA1 GLN 50 H -0.14 0.40 -0.35 -0.55 8.47 7.83 1dwqA1 GLN 50 HA -0.03 0.17 0.82 -0.75 4.36 4.56 1dwqA1 GLN 50 HB2 -0.02 0.08 0.05 -0.04 2.15 2.22 1dwqA1 GLN 50 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1dwqA1 GLN 50 HG2 -0.01 0.01 0.03 -0.04 2.40 2.39 1dwqA1 GLN 50 HG3 -0.04 0.05 -0.03 -0.04 2.39 2.33 1dwqA1 GLN 50 HE21 -0.07 -0.00 -0.05 -0.04 6.97 6.81 1dwqA1 GLN 50 HE22 -0.07 0.06 -0.14 -0.04 7.69 7.49 1dwqA1 ILE 51 H 0.08 0.64 -0.08 -0.55 8.25 8.35 1dwqA1 ILE 51 HA 0.11 0.07 0.68 -0.75 4.18 4.28 1dwqA1 ILE 51 HB 0.48 0.09 0.04 -0.04 1.89 2.46 1dwqA1 ILE 51 HG12 0.13 0.08 -0.20 -0.04 1.49 1.46 1dwqA1 ILE 51 HG13 0.23 -0.01 -0.25 -0.04 1.21 1.14 1dwqA1 ILE 51 HG23 0.08 -0.04 -0.11 -0.04 0.93 0.82 1dwqA1 ILE 51 HD13 0.07 0.00 -0.32 -0.04 0.88 0.60 1dwqA1 ASN 52 H 0.06 0.09 0.13 -0.55 8.53 8.27 1dwqA1 ASN 52 HA 0.38 0.37 1.18 -0.75 4.76 5.93 1dwqA1 ASN 52 HB2 0.07 0.03 0.04 -0.04 2.88 2.99 1dwqA1 ASN 52 HB3 0.13 -0.09 0.16 -0.04 2.79 2.94 1dwqA1 ASN 52 HD21 0.10 0.14 -0.08 -0.04 7.03 7.14 1dwqA1 ASN 52 HD22 0.08 0.00 -0.01 -0.04 7.74 7.77 1dwqA1 SER 53 H -0.38 0.28 0.13 -0.55 8.46 7.94 1dwqA1 SER 53 HA -0.34 0.14 0.53 -0.75 4.49 4.08 1dwqA1 SER 53 HB2 -0.03 0.08 0.12 -0.04 3.95 4.07 1dwqA1 SER 53 HB3 -0.04 0.20 -0.42 -0.04 3.93 3.64 1dwqA1 PHE 54 H -0.05 0.26 0.10 -0.55 8.34 8.10 1dwqA1 PHE 54 HA -0.15 0.11 0.39 -0.75 4.62 4.21 1dwqA1 PHE 54 HB2 0.09 0.04 0.05 -0.04 3.15 3.28 1dwqA1 PHE 54 HB3 0.08 0.08 -0.07 -0.04 3.06 3.11 1dwqA1 PHE 54 HD2 0.25 0.04 -0.22 -0.04 7.28 7.32 1dwqA1 PHE 54 HE2 0.14 -0.02 -0.02 -0.04 7.38 7.44 1dwqA1 PHE 54 HZ 0.18 0.01 0.01 -0.04 7.32 7.48 1dwqA1 ASP 55 H 0.07 0.06 -0.17 -0.55 8.40 7.81 1dwqA1 ASP 55 HA 0.13 0.16 0.57 -0.75 4.63 4.74 1dwqA1 ASP 55 HB2 0.03 -0.10 0.04 -0.04 2.71 2.64 1dwqA1 ASP 55 HB3 0.05 0.11 -0.07 -0.04 2.70 2.75 1dwqA1 GLU 56 H -0.06 0.01 -0.22 -0.55 8.60 7.79 1dwqA1 GLU 56 HA -0.01 0.14 0.47 -0.75 4.29 4.15 1dwqA1 GLU 56 HB2 -0.09 -0.11 0.17 -0.04 2.09 2.02 1dwqA1 GLU 56 HB3 -0.00 0.09 0.06 -0.04 1.99 2.10 1dwqA1 GLU 56 HG2 0.00 0.12 0.03 -0.04 2.34 2.46 1dwqA1 GLU 56 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 1dwqA1 TYR 57 H -0.09 0.41 -0.20 -0.55 8.29 7.86 1dwqA1 TYR 57 HA -0.07 -0.01 0.49 -0.75 4.56 4.22 1dwqA1 TYR 57 HB2 -0.22 -0.02 0.05 -0.04 3.06 2.82 1dwqA1 TYR 57 HB3 -0.49 0.05 0.18 -0.04 2.98 2.67 1dwqA1 TYR 57 HD2 -0.53 0.06 -0.05 -0.04 7.15 6.58 1dwqA1 TYR 57 HE2 -0.07 0.08 -0.07 -0.04 6.85 6.75 1dwqA1 SER 58 H -0.04 0.39 -0.37 -0.55 8.46 7.90 1dwqA1 SER 58 HA -0.25 0.03 0.50 -0.75 4.49 4.01 1dwqA1 SER 58 HB2 0.05 0.14 0.05 -0.04 3.95 4.15 1dwqA1 SER 58 HB3 0.03 -0.06 0.13 -0.04 3.93 3.99 1dwqA1 GLU 59 H -0.06 0.40 -0.47 -0.55 8.60 7.92 1dwqA1 GLU 59 HA 0.01 -0.01 0.31 -0.75 4.29 3.84 1dwqA1 GLU 59 HB2 -0.00 0.02 0.16 -0.04 2.09 2.23 1dwqA1 GLU 59 HB3 -0.03 0.06 0.14 -0.04 1.99 2.12 1dwqA1 GLU 59 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.24 1dwqA1 GLU 59 HG3 0.01 0.00 0.00 -0.04 2.34 2.31 1dwqA1 PRO 60 HA 0.00 0.03 0.32 -0.51 4.44 4.29 1dwqA1 PRO 60 HB2 -0.06 0.00 0.01 -0.04 2.28 2.19 1dwqA1 PRO 60 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 1dwqA1 PRO 60 HG2 -0.05 0.10 0.06 -0.04 2.03 2.09 1dwqA1 PRO 60 HG3 -0.02 0.00 0.03 -0.04 2.03 2.00 1dwqA1 PRO 60 HD2 -0.15 0.14 0.00 -0.04 3.68 3.62 1dwqA1 PRO 60 HD3 -0.07 0.08 0.08 -0.04 3.65 3.70 1dwqA1 LEU 61 H -0.05 0.33 -0.29 -0.55 8.37 7.81 1dwqA1 LEU 61 HA -0.01 0.03 0.35 -0.75 4.35 3.97 1dwqA1 LEU 61 HB2 -0.07 -0.07 0.02 -0.04 1.64 1.48 1dwqA1 LEU 61 HB3 -0.02 0.16 0.12 -0.04 1.64 1.87 1dwqA1 LEU 61 HG 0.02 0.02 -0.23 -0.04 1.64 1.41 1dwqA1 LEU 61 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.78 1dwqA1 LEU 61 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.70 1dwqA1 LEU 62 H 0.03 0.38 -0.04 -0.55 8.37 8.19 1dwqA1 LEU 62 HA 0.04 0.05 0.33 -0.75 4.35 4.02 1dwqA1 LEU 62 HB2 0.08 0.03 0.09 -0.04 1.64 1.80 1dwqA1 LEU 62 HB3 0.23 0.02 -0.02 -0.04 1.64 1.82 1dwqA1 LEU 62 HG 0.09 0.00 -0.08 -0.04 1.64 1.62 1dwqA1 LEU 62 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.84 1dwqA1 LEU 62 HD23 0.27 0.01 -0.10 -0.04 0.89 1.03 1dwqA1 THR 63 H 0.03 0.56 -0.05 -0.55 8.28 8.26 1dwqA1 THR 63 HA -0.00 0.02 0.45 -0.75 4.39 4.10 1dwqA1 THR 63 HB 0.03 0.09 0.06 -0.04 4.32 4.46 1dwqA1 THR 63 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1dwqA1 PHE 64 H 0.11 0.48 -0.18 -0.55 8.34 8.20 1dwqA1 PHE 64 HA -0.07 0.01 0.42 -0.75 4.62 4.23 1dwqA1 PHE 64 HB2 -0.05 -0.04 0.09 -0.04 3.15 3.10 1dwqA1 PHE 64 HB3 -0.09 0.11 0.16 -0.04 3.06 3.20 1dwqA1 PHE 64 HD2 -0.08 0.01 -0.14 -0.04 7.28 7.03 1dwqA1 PHE 64 HE2 -0.10 -0.00 -0.13 -0.04 7.38 7.11 1dwqA1 PHE 64 HZ -0.07 0.01 -0.15 -0.04 7.32 7.07 1dwqA1 LEU 65 H -0.07 0.65 -0.04 -0.55 8.37 8.35 1dwqA1 LEU 65 HA -0.40 0.03 0.43 -0.75 4.35 3.66 1dwqA1 LEU 65 HB2 -0.70 0.05 0.14 -0.04 1.64 1.09 1dwqA1 LEU 65 HB3 -0.80 -0.01 0.02 -0.04 1.64 0.81 1dwqA1 LEU 65 HG 0.05 0.05 -0.00 -0.04 1.64 1.69 1dwqA1 LEU 65 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.79 1dwqA1 LEU 65 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 1dwqA1 GLU 66 H -0.39 0.55 -0.21 -0.55 8.60 8.01 1dwqA1 GLU 66 HA -0.17 -0.01 0.43 -0.75 4.29 3.78 1dwqA1 GLU 66 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 1dwqA1 GLU 66 HB3 -0.09 0.19 0.25 -0.04 1.99 2.31 1dwqA1 GLU 66 HG2 0.04 -0.12 -0.02 -0.04 2.34 2.20 1dwqA1 GLU 66 HG3 -0.02 0.02 -0.19 -0.04 2.34 2.11 1dwqA1 LYS 67 H -0.22 0.42 -0.23 -0.55 8.42 7.85 1dwqA1 LYS 67 HA -0.11 -0.01 0.40 -0.75 4.32 3.86 1dwqA1 LYS 67 HB2 -0.20 0.10 0.18 -0.04 1.87 1.91 1dwqA1 LYS 67 HB3 -0.17 -0.08 -0.00 -0.04 1.79 1.50 1dwqA1 LYS 67 HG2 -0.04 -0.10 -0.01 -0.04 1.46 1.27 1dwqA1 LYS 67 HG3 -0.05 -0.05 0.03 -0.04 1.46 1.34 1dwqA1 LYS 67 HD2 -0.05 -0.02 -0.09 -0.04 1.69 1.49 1dwqA1 LYS 67 HD3 -0.04 0.27 -0.00 -0.04 1.68 1.86 1dwqA1 LYS 67 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1dwqA1 LYS 67 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.85 1dwqA1 LEU 68 H -0.35 0.30 -0.47 -0.55 8.37 7.30 1dwqA1 LEU 68 HA -0.28 -0.05 0.26 -0.75 4.35 3.53 1dwqA1 LEU 68 HB2 -0.27 0.13 0.12 -0.04 1.64 1.58 1dwqA1 LEU 68 HB3 -0.16 0.12 -0.10 -0.04 1.64 1.47 1dwqA1 LEU 68 HG -0.58 -0.05 -0.05 -0.04 1.64 0.93 1dwqA1 LEU 68 HD13 -0.13 -0.02 -0.20 -0.04 0.93 0.54 1dwqA1 LEU 68 HD23 -0.26 -0.03 -0.07 -0.04 0.89 0.49 1dwqA1 PRO 69 HA -0.05 -0.04 0.54 -0.51 4.44 4.38 1dwqA1 PRO 69 HB2 -0.03 0.01 0.00 -0.04 2.28 2.22 1dwqA1 PRO 69 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.03 1dwqA1 PRO 69 HG2 -0.03 -0.02 0.07 -0.04 2.03 2.01 1dwqA1 PRO 69 HG3 -0.05 0.04 0.11 -0.04 2.03 2.09 1dwqA1 PRO 69 HD2 -0.08 0.04 0.17 -0.04 3.68 3.77 1dwqA1 PRO 69 HD3 -0.12 0.18 0.19 -0.04 3.65 3.86 1dwqA1 GLN 70 H -0.03 0.05 0.18 -0.55 8.47 8.13 1dwqA1 GLN 70 HA -0.02 0.08 0.42 -0.75 4.36 4.08 1dwqA1 GLN 70 HB2 -0.01 0.00 0.18 -0.04 2.15 2.28 1dwqA1 GLN 70 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.06 1dwqA1 GLN 70 HG2 -0.00 -0.04 0.02 -0.04 2.40 2.33 1dwqA1 GLN 70 HG3 -0.00 0.03 -0.08 -0.04 2.39 2.29 1dwqA1 GLN 70 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1dwqA1 GLN 70 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1dwqA1 GLY 71 H -0.01 0.17 0.20 -0.55 8.43 8.24 1dwqA1 GLY 71 HA2 -0.00 0.02 0.29 -0.51 4.01 3.80 1dwqA1 GLY 71 HA3 -0.01 0.01 0.22 -0.51 4.01 3.73 1dwqA1 GLU 72 H -0.03 0.60 -0.26 -0.55 8.60 8.37 1dwqA1 GLU 72 HA -0.01 0.01 0.76 -0.75 4.29 4.31 1dwqA1 GLU 72 HB2 -0.03 0.17 -0.08 -0.04 2.09 2.11 1dwqA1 GLU 72 HB3 -0.04 -0.05 -0.01 -0.04 1.99 1.85 1dwqA1 GLU 72 HG2 0.01 0.01 0.08 -0.04 2.34 2.39 1dwqA1 GLU 72 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.21 1dwqA1 LYS 73 H -0.02 0.17 0.21 -0.55 8.42 8.23 1dwqA1 LYS 73 HA -0.04 0.30 0.89 -0.75 4.32 4.72 1dwqA1 LYS 73 HB2 -0.02 -0.09 0.02 -0.04 1.87 1.74 1dwqA1 LYS 73 HB3 -0.03 -0.06 -0.11 -0.04 1.79 1.55 1dwqA1 LYS 73 HG2 -0.01 0.14 -0.08 -0.04 1.46 1.47 1dwqA1 LYS 73 HG3 -0.01 -0.04 -0.22 -0.04 1.46 1.16 1dwqA1 LYS 73 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.52 1dwqA1 LYS 73 HD3 -0.01 -0.06 -0.32 -0.04 1.68 1.26 1dwqA1 LYS 73 HE2 0.01 0.14 -0.17 -0.04 2.99 2.93 1dwqA1 LYS 73 HE3 0.01 -0.08 -0.05 -0.04 2.99 2.83 1dwqA1 VAL 74 H -0.06 0.69 0.48 -0.55 8.24 8.80 1dwqA1 VAL 74 HA -0.14 0.23 1.11 -0.75 4.13 4.58 1dwqA1 VAL 74 HB -0.19 -0.04 -0.03 -0.04 2.12 1.82 1dwqA1 VAL 74 HG13 -0.34 -0.01 -0.23 -0.04 0.97 0.34 1dwqA1 VAL 74 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.80 1dwqA1 ILE 75 H -0.23 0.60 0.37 -0.55 8.25 8.45 1dwqA1 ILE 75 HA -0.07 0.27 0.89 -0.75 4.18 4.52 1dwqA1 ILE 75 HB -0.38 -0.08 0.05 -0.04 1.89 1.44 1dwqA1 ILE 75 HG12 -0.07 0.07 -0.17 -0.04 1.49 1.28 1dwqA1 ILE 75 HG13 -0.26 -0.03 -0.18 -0.04 1.21 0.70 1dwqA1 ILE 75 HG23 0.11 0.00 -0.25 -0.04 0.93 0.75 1dwqA1 ILE 75 HD13 -0.27 -0.00 -0.25 -0.04 0.88 0.31 1dwqA1 ILE 76 H -0.07 0.45 0.25 -0.55 8.25 8.33 1dwqA1 ILE 76 HA -0.13 0.24 0.90 -0.75 4.18 4.44 1dwqA1 ILE 76 HB -0.11 -0.05 0.19 -0.04 1.89 1.88 1dwqA1 ILE 76 HG12 -0.07 -0.00 -0.12 -0.04 1.49 1.26 1dwqA1 ILE 76 HG13 -0.06 0.08 -0.04 -0.04 1.21 1.15 1dwqA1 ILE 76 HG23 -0.13 -0.01 -0.14 -0.04 0.93 0.61 1dwqA1 ILE 76 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.74 1dwqA1 VAL 77 H -0.23 0.66 0.38 -0.55 8.24 8.50 1dwqA1 VAL 77 HA -0.14 0.19 0.79 -0.75 4.13 4.22 1dwqA1 VAL 77 HB -0.57 -0.12 0.08 -0.04 2.12 1.48 1dwqA1 VAL 77 HG13 -0.13 -0.01 -0.18 -0.04 0.97 0.61 1dwqA1 VAL 77 HG23 -0.15 0.02 -0.18 -0.04 0.95 0.60 1dwqA1 GLY 78 H -0.13 0.65 0.29 -0.55 8.43 8.69 1dwqA1 GLY 78 HA2 0.05 0.26 0.99 -0.51 4.01 4.81 1dwqA1 GLY 78 HA3 -0.05 -0.01 0.14 -0.51 4.01 3.59 1dwqA1 GLU 79 H 0.17 0.49 0.22 -0.55 8.60 8.93 1dwqA1 GLU 79 HA 0.06 0.39 0.94 -0.75 4.29 4.93 1dwqA1 GLU 79 HB2 -0.31 0.01 0.11 -0.04 2.09 1.85 1dwqA1 GLU 79 HB3 -0.34 -0.05 0.04 -0.04 1.99 1.59 1dwqA1 GLU 79 HG2 -0.24 0.07 0.10 -0.04 2.34 2.23 1dwqA1 GLU 79 HG3 -0.12 0.01 0.07 -0.04 2.34 2.26 1dwqA1 SER 80 H -0.18 0.43 -0.07 -0.55 8.46 8.11 1dwqA1 SER 80 HA -0.38 0.23 0.48 -0.75 4.49 4.06 1dwqA1 SER 80 HB2 -0.22 0.03 0.07 -0.04 3.95 3.79 1dwqA1 SER 80 HB3 -0.07 0.01 -0.15 -0.04 3.93 3.68 1dwqA1 ALA 82 HA 0.27 -0.13 0.25 -0.75 4.34 3.98 1dwqA1 ALA 82 HB3 0.07 0.01 -0.06 -0.04 1.41 1.39 1dwqA1 GLY 83 H 0.21 0.37 0.53 -0.55 8.43 9.00 1dwqA1 GLY 83 HA2 0.13 0.04 0.42 -0.51 4.01 4.09 1dwqA1 GLY 83 HA3 0.39 0.43 0.38 -0.51 4.01 4.70 1dwqA1 LEU 84 H 0.10 0.11 -0.25 -0.55 8.37 7.78 1dwqA1 LEU 84 HA -0.15 0.10 0.45 -0.75 4.35 3.99 1dwqA1 LEU 84 HB2 -0.30 -0.01 0.01 -0.04 1.64 1.29 1dwqA1 LEU 84 HB3 -0.44 0.00 -0.04 -0.04 1.64 1.12 1dwqA1 LEU 84 HG -0.01 -0.03 -0.06 -0.04 1.64 1.50 1dwqA1 LEU 84 HD13 -0.38 -0.01 -0.03 -0.04 0.93 0.46 1dwqA1 LEU 84 HD23 0.06 0.03 -0.00 -0.04 0.89 0.94 1dwqA1 ASN 85 H 0.25 0.17 -0.27 -0.55 8.53 8.13 1dwqA1 ASN 85 HA 0.23 0.01 0.44 -0.75 4.76 4.69 1dwqA1 ASN 85 HB2 0.10 0.30 0.14 -0.04 2.88 3.38 1dwqA1 ASN 85 HB3 0.05 -0.01 -0.04 -0.04 2.79 2.75 1dwqA1 ASN 85 HD21 0.08 -0.01 -0.08 -0.04 7.03 6.98 1dwqA1 ASN 85 HD22 0.14 -0.01 0.02 -0.04 7.74 7.85 1dwqA1 ILE 86 H -0.02 0.47 -0.14 -0.55 8.25 8.00 1dwqA1 ILE 86 HA -0.05 0.03 0.44 -0.75 4.18 3.84 1dwqA1 ILE 86 HB -0.11 0.14 0.14 -0.04 1.89 2.01 1dwqA1 ILE 86 HG12 -0.16 -0.02 -0.07 -0.04 1.49 1.20 1dwqA1 ILE 86 HG13 -0.13 0.01 -0.09 -0.04 1.21 0.96 1dwqA1 ILE 86 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.73 1dwqA1 ILE 86 HD13 -0.59 -0.03 -0.13 -0.04 0.88 0.09 1dwqA1 ALA 87 H -0.35 0.54 -0.08 -0.55 8.40 7.96 1dwqA1 ALA 87 HA -0.85 0.02 0.40 -0.75 4.34 3.16 1dwqA1 ALA 87 HB3 -1.99 0.02 0.07 -0.04 1.41 -0.54 1dwqA1 ILE 88 H -0.16 0.58 -0.19 -0.55 8.25 7.93 1dwqA1 ILE 88 HA 0.19 0.00 0.38 -0.75 4.18 4.00 1dwqA1 ILE 88 HB 0.14 0.07 0.14 -0.04 1.89 2.19 1dwqA1 ILE 88 HG12 0.34 -0.05 -0.03 -0.04 1.49 1.71 1dwqA1 ILE 88 HG13 0.27 0.13 0.05 -0.04 1.21 1.63 1dwqA1 ILE 88 HG23 0.15 -0.02 -0.12 -0.04 0.93 0.90 1dwqA1 ILE 88 HD13 0.42 -0.06 -0.28 -0.04 0.88 0.92 1dwqA1 ALA 89 H 0.02 0.56 -0.22 -0.55 8.40 8.21 1dwqA1 ALA 89 HA 0.16 0.01 0.33 -0.75 4.34 4.08 1dwqA1 ALA 89 HB3 0.08 0.02 0.03 -0.04 1.41 1.49 1dwqA1 ALA 90 H 0.04 0.71 -0.07 -0.55 8.40 8.54 1dwqA1 ALA 90 HA 0.10 0.04 0.23 -0.75 4.34 3.95 1dwqA1 ALA 90 HB3 0.17 0.04 -0.06 -0.04 1.41 1.52 1dwqA1 ASP 91 H 0.08 0.51 -0.21 -0.55 8.40 8.23 1dwqA1 ASP 91 HA 0.08 -0.09 0.52 -0.75 4.63 4.39 1dwqA1 ASP 91 HB2 0.13 0.21 0.10 -0.04 2.71 3.11 1dwqA1 ASP 91 HB3 0.09 -0.00 0.21 -0.04 2.70 2.96 1dwqA1 ARG 92 H -0.01 0.21 -0.73 -0.55 8.46 7.38 1dwqA1 ARG 92 HA -0.23 0.09 0.77 -0.75 4.34 4.21 1dwqA1 ARG 92 HB2 -0.05 0.09 -0.10 -0.04 1.90 1.79 1dwqA1 ARG 92 HB3 -0.38 0.04 0.05 -0.04 1.80 1.47 1dwqA1 ARG 92 HG2 -0.10 -0.06 -0.03 -0.04 1.67 1.43 1dwqA1 ARG 92 HG3 -0.36 -0.01 0.06 -0.04 1.67 1.32 1dwqA1 ARG 92 HD2 -0.04 -0.07 -0.01 -0.04 3.22 3.06 1dwqA1 ARG 92 HD3 -0.06 0.12 -0.01 -0.04 3.22 3.22 1dwqA1 TYR 93 H 0.04 0.52 0.20 -0.55 8.29 8.50 1dwqA1 TYR 93 HA 0.01 0.23 0.96 -0.75 4.56 5.00 1dwqA1 TYR 93 HB2 0.01 0.03 0.02 -0.04 3.06 3.08 1dwqA1 TYR 93 HB3 -0.01 -0.03 0.12 -0.04 2.98 3.03 1dwqA1 TYR 93 HD2 0.00 0.03 -0.05 -0.04 7.15 7.09 1dwqA1 TYR 93 HE2 0.00 -0.04 -0.06 -0.04 6.85 6.71 1dwqA1 VAL 94 H 0.02 0.26 -0.09 -0.55 8.24 7.88 1dwqA1 VAL 94 HA 0.06 0.02 0.39 -0.75 4.13 3.84 1dwqA1 VAL 94 HB 0.04 0.11 0.22 -0.04 2.12 2.45 1dwqA1 VAL 94 HG13 0.02 0.01 -0.00 -0.04 0.97 0.95 1dwqA1 VAL 94 HG23 0.03 0.08 0.05 -0.04 0.95 1.07 1dwqA1 ASP 95 H 0.04 0.03 -0.32 -0.55 8.40 7.60 1dwqA1 ASP 95 HA 0.03 0.05 0.30 -0.75 4.63 4.25 1dwqA1 ASP 95 HB2 0.04 0.05 -0.04 -0.04 2.71 2.72 1dwqA1 ASP 95 HB3 0.03 -0.03 0.05 -0.04 2.70 2.71 1dwqA1 LYS 96 H 0.09 0.53 -0.25 -0.55 8.42 8.24 1dwqA1 LYS 96 HA 0.00 0.22 0.81 -0.75 4.32 4.60 1dwqA1 LYS 96 HB2 0.07 0.03 0.12 -0.04 1.87 2.05 1dwqA1 LYS 96 HB3 -0.04 -0.14 0.15 -0.04 1.79 1.73 1dwqA1 LYS 96 HG2 -0.08 0.04 0.07 -0.04 1.46 1.45 1dwqA1 LYS 96 HG3 -0.00 0.05 -0.02 -0.04 1.46 1.44 1dwqA1 LYS 96 HD2 0.13 -0.15 -0.05 -0.04 1.69 1.58 1dwqA1 LYS 96 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1dwqA1 LYS 96 HE2 -0.11 0.05 0.02 -0.04 2.99 2.91 1dwqA1 LYS 96 HE3 -0.01 -0.11 -0.04 -0.04 2.99 2.79 1dwqA1 ILE 97 H 0.03 0.62 -0.09 -0.55 8.25 8.26 1dwqA1 ILE 97 HA -0.02 0.12 0.93 -0.75 4.18 4.46 1dwqA1 ILE 97 HB 0.03 0.08 0.11 -0.04 1.89 2.07 1dwqA1 ILE 97 HG12 0.01 -0.06 -0.15 -0.04 1.49 1.25 1dwqA1 ILE 97 HG13 0.05 -0.01 -0.34 -0.04 1.21 0.86 1dwqA1 ILE 97 HG23 -0.00 -0.03 -0.21 -0.04 0.93 0.64 1dwqA1 ILE 97 HD13 0.09 -0.03 -0.31 -0.04 0.88 0.58 1dwqA1 ALA 98 H -0.04 0.50 0.29 -0.55 8.40 8.61 1dwqA1 ALA 98 HA -0.01 0.12 0.52 -0.75 4.34 4.22 1dwqA1 ALA 98 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.35 1dwqA1 ALA 99 H -0.05 0.28 0.16 -0.55 8.40 8.25 1dwqA1 ALA 99 HA -0.15 0.15 0.59 -0.75 4.34 4.17 1dwqA1 ALA 99 HB3 -0.12 -0.00 -0.21 -0.04 1.41 1.04 1dwqA1 GLY 100 H -0.00 0.85 0.27 -0.55 8.43 9.01 1dwqA1 GLY 100 HA2 -0.12 0.14 0.92 -0.51 4.01 4.44 1dwqA1 GLY 100 HA3 -0.08 -0.00 0.36 -0.51 4.01 3.78 1dwqA1 VAL 101 H -0.19 0.70 0.31 -0.55 8.24 8.52 1dwqA1 VAL 101 HA 0.13 0.20 0.98 -0.75 4.13 4.69 1dwqA1 VAL 101 HB -0.03 -0.07 0.09 -0.04 2.12 2.07 1dwqA1 VAL 101 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 1dwqA1 VAL 101 HG23 0.10 0.00 -0.27 -0.04 0.95 0.74 1dwqA1 PHE 102 H 0.40 0.80 0.40 -0.55 8.34 9.38 1dwqA1 PHE 102 HA 0.05 0.13 0.77 -0.75 4.62 4.81 1dwqA1 PHE 102 HB2 -0.05 -0.02 0.19 -0.04 3.15 3.23 1dwqA1 PHE 102 HB3 -0.02 -0.01 -0.04 -0.04 3.06 2.95 1dwqA1 PHE 102 HD2 0.12 0.12 -0.02 -0.04 7.28 7.47 1dwqA1 PHE 102 HE2 0.12 0.04 0.02 -0.04 7.38 7.52 1dwqA1 PHE 102 HZ 0.34 0.04 -0.07 -0.04 7.32 7.58 1dwqA1 HIS 103 H 0.15 0.68 0.24 -0.55 8.41 8.93 1dwqA1 HIS 103 HA -0.03 0.14 0.76 -0.75 4.63 4.75 1dwqA1 HIS 103 HB2 0.02 0.02 -0.20 -0.04 3.26 3.07 1dwqA1 HIS 103 HB3 0.06 0.15 -0.06 -0.04 3.20 3.30 1dwqA1 HIS 103 HD2 0.04 0.07 -0.15 -0.04 6.97 6.88 1dwqA1 HIS 103 HE1 -0.25 -0.24 0.06 -0.04 7.75 7.27 1dwqA1 ASN 104 H -0.14 0.78 0.32 -0.55 8.53 8.94 1dwqA1 ASN 104 HA 0.07 0.05 0.45 -0.75 4.76 4.57 1dwqA1 ASN 104 HB2 -0.27 0.11 0.10 -0.04 2.88 2.77 1dwqA1 ASN 104 HB3 -0.16 -0.08 0.40 -0.04 2.79 2.91 1dwqA1 ASN 104 HD21 -0.12 -0.01 0.02 -0.04 7.03 6.88 1dwqA1 ASN 104 HD22 -0.27 0.39 0.23 -0.04 7.74 8.04 1dwqA1 SER 105 H -0.04 0.18 -0.21 -0.55 8.46 7.84 1dwqA1 SER 105 HA 0.16 0.11 0.88 -0.75 4.49 4.89 1dwqA1 SER 105 HB2 0.13 0.03 -0.32 -0.04 3.95 3.75 1dwqA1 SER 105 HB3 0.27 -0.12 -0.12 -0.04 3.93 3.92 1dwqA1 LEU 106 H 0.46 0.59 0.23 -0.55 8.37 9.10 1dwqA1 LEU 106 HA 0.46 0.03 0.36 -0.75 4.35 4.45 1dwqA1 LEU 106 HB2 0.35 0.13 0.19 -0.04 1.64 2.27 1dwqA1 LEU 106 HB3 0.25 -0.03 -0.09 -0.04 1.64 1.73 1dwqA1 LEU 106 HG 0.26 -0.05 -0.15 -0.04 1.64 1.66 1dwqA1 LEU 106 HD13 0.39 0.02 -0.09 -0.04 0.93 1.21 1dwqA1 LEU 106 HD23 0.19 -0.02 -0.07 -0.04 0.89 0.95 1dwqA1 LEU 107 H 0.16 0.15 0.01 -0.55 8.37 8.14 1dwqA1 LEU 107 HA -0.22 0.16 0.74 -0.75 4.35 4.27 1dwqA1 LEU 107 HB2 0.05 -0.01 -0.05 -0.04 1.64 1.58 1dwqA1 LEU 107 HB3 -0.06 -0.07 0.13 -0.04 1.64 1.60 1dwqA1 LEU 107 HG -0.05 0.07 -0.09 -0.04 1.64 1.53 1dwqA1 LEU 107 HD13 -0.70 -0.01 -0.05 -0.04 0.93 0.14 1dwqA1 LEU 107 HD23 -0.16 0.06 -0.12 -0.04 0.89 0.63 1dwqA1 PRO 108 HA 0.11 -0.07 0.43 -0.51 4.44 4.41 1dwqA1 PRO 108 HB2 -0.29 0.06 -0.08 -0.04 2.28 1.93 1dwqA1 PRO 108 HB3 0.23 0.04 0.09 -0.04 2.02 2.34 1dwqA1 PRO 108 HG2 -0.22 0.04 -0.23 -0.04 2.03 1.58 1dwqA1 PRO 108 HG3 0.08 -0.07 -0.16 -0.04 2.03 1.84 1dwqA1 PRO 108 HD2 0.16 0.20 0.01 -0.04 3.68 4.01 1dwqA1 PRO 108 HD3 0.18 0.12 -0.51 -0.04 3.65 3.40 1dwqA1 ASP 109 H 0.10 0.10 0.13 -0.55 8.40 8.19 1dwqA1 ASP 109 HA -1.02 0.32 0.76 -0.75 4.63 3.93 1dwqA1 ASP 109 HB2 -0.24 -0.09 0.17 -0.04 2.71 2.51 1dwqA1 ASP 109 HB3 -0.35 0.20 -0.12 -0.04 2.70 2.38 1dwqA1 THR 110 H -0.03 0.15 0.14 -0.55 8.28 8.00 1dwqA1 THR 110 HA 0.17 0.20 0.73 -0.75 4.39 4.73 1dwqA1 THR 110 HB 0.11 0.00 -0.05 -0.04 4.32 4.34 1dwqA1 THR 110 HG23 0.21 0.02 -0.46 -0.04 1.22 0.96 1dwqA1 VAL 111 H 0.05 -0.06 0.09 -0.55 8.24 7.77 1dwqA1 VAL 111 HA -0.06 0.10 0.44 -0.75 4.13 3.85 1dwqA1 VAL 111 HB 0.06 -0.01 0.05 -0.04 2.12 2.18 1dwqA1 VAL 111 HG13 -0.30 0.01 -0.01 -0.04 0.97 0.62 1dwqA1 VAL 111 HG23 0.07 -0.01 0.08 -0.04 0.95 1.05 1dwqA1 HIS 112 H 0.10 0.02 -0.25 -0.55 8.41 7.74 1dwqA1 HIS 112 HA -0.16 0.26 1.00 -0.75 4.63 4.97 1dwqA1 HIS 112 HB2 -0.34 -0.02 -0.02 -0.04 3.26 2.84 1dwqA1 HIS 112 HB3 -0.56 -0.11 0.12 -0.04 3.20 2.61 1dwqA1 HIS 112 HD2 -0.59 -0.02 -0.01 -0.04 6.97 6.30 1dwqA1 HIS 112 HE1 -0.05 0.07 -0.04 -0.04 7.75 7.69 1dwqA1 SER 113 H 0.04 0.06 0.12 -0.55 8.46 8.13 1dwqA1 SER 113 HA -0.03 0.24 0.39 -0.75 4.49 4.33 1dwqA1 SER 113 HB2 0.02 0.14 0.15 -0.04 3.95 4.22 1dwqA1 SER 113 HB3 0.09 -0.13 0.12 -0.04 3.93 3.97 1dwqA1 PRO 114 HA 0.02 0.07 0.53 -0.51 4.44 4.55 1dwqA1 PRO 114 HB2 -0.15 0.06 0.12 -0.04 2.28 2.27 1dwqA1 PRO 114 HB3 -0.41 -0.06 0.10 -0.04 2.02 1.62 1dwqA1 PRO 114 HG2 -0.43 0.25 -0.08 -0.04 2.03 1.72 1dwqA1 PRO 114 HG3 -0.86 -0.08 0.08 -0.04 2.03 1.13 1dwqA1 PRO 114 HD2 -0.12 0.35 0.20 -0.04 3.68 4.08 1dwqA1 PRO 114 HD3 -0.16 0.11 0.06 -0.04 3.65 3.61 1dwqA1 SER 115 H 0.04 0.26 -0.37 -0.55 8.46 7.84 1dwqA1 SER 115 HA 0.05 0.07 0.37 -0.75 4.49 4.23 1dwqA1 SER 115 HB2 0.03 -0.07 0.05 -0.04 3.95 3.92 1dwqA1 SER 115 HB3 0.03 0.03 -0.04 -0.04 3.93 3.90 1dwqA1 TYR 116 H 0.24 0.44 -0.60 -0.55 8.29 7.81 1dwqA1 TYR 116 HA 0.05 0.02 0.21 -0.75 4.56 4.08 1dwqA1 TYR 116 HB2 0.09 -0.02 0.04 -0.04 3.06 3.13 1dwqA1 TYR 116 HB3 0.09 0.09 0.03 -0.04 2.98 3.15 1dwqA1 TYR 116 HD2 0.03 -0.02 -0.05 -0.04 7.15 7.07 1dwqA1 TYR 116 HE2 -0.03 0.05 -0.06 -0.04 6.85 6.77 1dwqA1 THR 117 H 0.21 0.24 -0.13 -0.55 8.28 8.05 1dwqA1 THR 117 HA 0.12 0.09 0.40 -0.75 4.39 4.24 1dwqA1 THR 117 HB 0.40 -0.02 0.00 -0.04 4.32 4.66 1dwqA1 THR 117 HG23 0.28 0.09 -0.07 -0.04 1.22 1.47 1dwqA1 VAL 118 H 0.07 0.23 -0.39 -0.55 8.24 7.60 1dwqA1 VAL 118 HA 0.01 0.02 0.40 -0.75 4.13 3.80 1dwqA1 VAL 118 HB 0.02 0.25 0.19 -0.04 2.12 2.53 1dwqA1 VAL 118 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.83 1dwqA1 VAL 118 HG23 0.04 -0.00 0.02 -0.04 0.95 0.96 1dwqA1 GLU 119 H -0.04 0.58 -0.04 -0.55 8.60 8.56 1dwqA1 GLU 119 HA -0.09 -0.02 0.33 -0.75 4.29 3.76 1dwqA1 GLU 119 HB2 -0.09 0.22 0.13 -0.04 2.09 2.31 1dwqA1 GLU 119 HB3 -0.09 -0.01 -0.06 -0.04 1.99 1.79 1dwqA1 GLU 119 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.25 1dwqA1 GLU 119 HG3 -0.03 -0.08 -0.01 -0.04 2.34 2.18 1dwqA1 LYS 120 H -0.25 0.49 -0.15 -0.55 8.42 7.95 1dwqA1 LYS 120 HA -0.35 0.05 0.51 -0.75 4.32 3.77 1dwqA1 LYS 120 HB2 -0.26 0.03 0.10 -0.04 1.87 1.70 1dwqA1 LYS 120 HB3 -0.83 -0.01 0.01 -0.04 1.79 0.92 1dwqA1 LYS 120 HG2 -0.64 0.02 -0.02 -0.04 1.46 0.78 1dwqA1 LYS 120 HG3 -1.17 -0.01 -0.08 -0.04 1.46 0.15 1dwqA1 LYS 120 HD2 -1.25 0.02 -0.03 -0.04 1.69 0.39 1dwqA1 LYS 120 HD3 -0.56 -0.02 -0.02 -0.04 1.68 1.04 1dwqA1 LYS 120 HE2 -0.23 -0.03 -0.08 -0.04 2.99 2.61 1dwqA1 LYS 120 HE3 -0.19 0.01 -0.06 -0.04 2.99 2.71 1dwqA1 LEU 121 H -0.32 0.56 -0.18 -0.55 8.37 7.88 1dwqA1 LEU 121 HA -1.52 -0.01 0.41 -0.75 4.35 2.47 1dwqA1 LEU 121 HB2 -1.12 -0.04 0.09 -0.04 1.64 0.53 1dwqA1 LEU 121 HB3 -0.34 0.07 0.17 -0.04 1.64 1.49 1dwqA1 LEU 121 HG -0.35 -0.00 -0.22 -0.04 1.64 1.03 1dwqA1 LEU 121 HD13 -1.38 0.01 0.02 -0.04 0.93 -0.46 1dwqA1 LEU 121 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 1dwqA1 LEU 122 H -0.15 0.55 -0.10 -0.55 8.37 8.12 1dwqA1 LEU 122 HA 0.11 0.19 0.26 -0.75 4.35 4.16 1dwqA1 LEU 122 HB2 -0.08 0.08 0.09 -0.04 1.64 1.68 1dwqA1 LEU 122 HB3 -0.05 -0.03 0.01 -0.04 1.64 1.53 1dwqA1 LEU 122 HG -0.04 0.24 0.05 -0.04 1.64 1.85 1dwqA1 LEU 122 HD13 -0.13 -0.05 -0.06 -0.04 0.93 0.66 1dwqA1 LEU 122 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 1dwqA1 GLU 123 H -0.16 0.40 -0.31 -0.55 8.60 7.99 1dwqA1 GLU 123 HA -0.09 -0.01 0.41 -0.75 4.29 3.86 1dwqA1 GLU 123 HB2 -0.20 0.10 0.13 -0.04 2.09 2.08 1dwqA1 GLU 123 HB3 -0.13 -0.04 -0.14 -0.04 1.99 1.64 1dwqA1 GLU 123 HG2 -0.10 -0.05 0.01 -0.04 2.34 2.16 1dwqA1 GLU 123 HG3 -0.15 0.13 0.01 -0.04 2.34 2.29 1dwqA1 SER 124 H -0.18 0.50 -0.18 -0.55 8.46 8.05 1dwqA1 SER 124 HA -0.04 -0.01 0.52 -0.75 4.49 4.20 1dwqA1 SER 124 HB2 -0.05 -0.06 0.09 -0.04 3.95 3.89 1dwqA1 SER 124 HB3 -0.27 0.16 0.27 -0.04 3.93 4.05 1dwqA1 PHE 125 H 0.04 0.73 -0.09 -0.55 8.34 8.47 1dwqA1 PHE 125 HA -0.04 0.12 0.91 -0.75 4.62 4.86 1dwqA1 PHE 125 HB2 -0.16 0.01 -0.00 -0.04 3.15 2.96 1dwqA1 PHE 125 HB3 -0.09 -0.07 0.18 -0.04 3.06 3.03 1dwqA1 PHE 125 HD2 -0.34 -0.04 -0.08 -0.04 7.28 6.78 1dwqA1 PHE 125 HE2 -0.30 -0.03 0.04 -0.04 7.38 7.05 1dwqA1 PHE 125 HZ -0.14 -0.09 0.07 -0.04 7.32 7.12 1dwqA1 PRO 126 HA 0.14 0.09 0.69 -0.51 4.44 4.86 1dwqA1 PRO 126 HB2 -0.03 -0.11 0.06 -0.04 2.28 2.16 1dwqA1 PRO 126 HB3 -0.02 0.28 0.10 -0.04 2.02 2.34 1dwqA1 PRO 126 HG2 -0.09 -0.10 0.03 -0.04 2.03 1.83 1dwqA1 PRO 126 HG3 -0.06 0.05 0.03 -0.04 2.03 2.00 1dwqA1 PRO 126 HD2 -0.17 0.06 0.11 -0.04 3.68 3.64 1dwqA1 PRO 126 HD3 -0.05 0.34 -0.60 -0.04 3.65 3.30 1dwqA1 ASP 127 H -0.29 0.21 -0.07 -0.55 8.40 7.70 1dwqA1 ASP 127 HA 0.13 0.17 1.01 -0.75 4.63 5.18 1dwqA1 ASP 127 HB2 -0.06 0.07 -0.04 -0.04 2.71 2.64 1dwqA1 ASP 127 HB3 -0.19 0.03 0.17 -0.04 2.70 2.67 1dwqA1 TRP 128 H 0.46 0.27 0.07 -0.55 7.97 8.23 1dwqA1 TRP 128 HA 0.29 0.20 0.58 -0.75 4.62 4.92 1dwqA1 TRP 128 HB2 0.22 0.08 0.05 -0.04 3.23 3.53 1dwqA1 TRP 128 HB3 0.15 -0.12 0.13 -0.04 3.23 3.35 1dwqA1 TRP 128 HD1 0.14 -0.14 -0.75 -0.04 7.22 6.44 1dwqA1 TRP 128 HE1 0.22 0.44 -0.03 -0.04 10.20 10.79 1dwqA1 TRP 128 HE3 0.13 -0.09 -0.04 -0.04 7.59 7.55 1dwqA1 TRP 128 HZ2 0.05 0.05 -0.07 -0.04 7.44 7.43 1dwqA1 TRP 128 HZ3 0.15 -0.04 -0.07 -0.04 7.13 7.12 1dwqA1 TRP 128 HH2 0.13 -0.04 -0.05 -0.04 7.19 7.19 1dwqA1 ARG 129 H 0.17 0.11 -0.49 -0.55 8.46 7.70 1dwqA1 ARG 129 HA 0.08 0.09 0.30 -0.75 4.34 4.06 1dwqA1 ARG 129 HB2 0.13 -0.08 0.00 -0.04 1.90 1.91 1dwqA1 ARG 129 HB3 0.08 0.02 0.10 -0.04 1.80 1.96 1dwqA1 ARG 129 HG2 0.05 0.11 -0.12 -0.04 1.67 1.67 1dwqA1 ARG 129 HG3 0.13 0.03 -0.18 -0.04 1.67 1.62 1dwqA1 ARG 129 HD2 0.06 -0.05 -0.02 -0.04 3.22 3.17 1dwqA1 ARG 129 HD3 0.03 0.07 -0.02 -0.04 3.22 3.26 1dwqA1 ASP 130 H 0.11 0.01 0.27 -0.55 8.40 8.24 1dwqA1 ASP 130 HA 0.04 0.28 0.58 -0.75 4.63 4.78 1dwqA1 ASP 130 HB2 0.01 0.06 0.23 -0.04 2.71 2.97 1dwqA1 ASP 130 HB3 0.04 0.07 0.06 -0.04 2.70 2.83 1dwqA1 THR 131 H 0.12 0.32 -0.41 -0.55 8.28 7.77 1dwqA1 THR 131 HA -0.03 0.17 0.68 -0.75 4.39 4.46 1dwqA1 THR 131 HB 0.07 -0.02 -0.01 -0.04 4.32 4.32 1dwqA1 THR 131 HG23 -0.26 0.01 -0.22 -0.04 1.22 0.71 1dwqA1 GLU 132 H -0.18 0.47 0.34 -0.55 8.60 8.68 1dwqA1 GLU 132 HA -0.25 0.16 0.81 -0.75 4.29 4.25 1dwqA1 GLU 132 HB2 -0.07 -0.10 0.07 -0.04 2.09 1.94 1dwqA1 GLU 132 HB3 -0.38 0.04 0.06 -0.04 1.99 1.67 1dwqA1 GLU 132 HG2 -0.09 0.03 -0.01 -0.04 2.34 2.23 1dwqA1 GLU 132 HG3 -0.08 0.08 0.05 -0.04 2.34 2.35 1dwqA1 TYR 133 H -0.38 0.23 0.23 -0.55 8.29 7.82 1dwqA1 TYR 133 HA -0.21 0.29 1.07 -0.75 4.56 4.95 1dwqA1 TYR 133 HB2 -0.23 -0.02 0.07 -0.04 3.06 2.84 1dwqA1 TYR 133 HB3 -0.17 0.02 0.09 -0.04 2.98 2.88 1dwqA1 TYR 133 HD2 -0.14 0.03 -0.07 -0.04 7.15 6.94 1dwqA1 TYR 133 HE2 -0.20 0.01 -0.11 -0.04 6.85 6.50 1dwqA1 PHE 134 H 0.18 0.60 0.45 -0.55 8.34 9.02 1dwqA1 PHE 134 HA 0.06 0.18 0.76 -0.75 4.62 4.87 1dwqA1 PHE 134 HB2 0.08 -0.07 -0.13 -0.04 3.15 2.98 1dwqA1 PHE 134 HB3 0.06 0.04 0.13 -0.04 3.06 3.25 1dwqA1 PHE 134 HD2 0.03 -0.00 -0.21 -0.04 7.28 7.05 1dwqA1 PHE 134 HE2 -0.02 -0.05 -0.14 -0.04 7.38 7.13 1dwqA1 PHE 134 HZ -0.03 0.01 -0.10 -0.04 7.32 7.16 1dwqA1 THR 135 H 0.20 0.28 0.24 -0.55 8.28 8.45 1dwqA1 THR 135 HA 0.06 0.32 1.30 -0.75 4.39 5.31 1dwqA1 THR 135 HB -0.03 0.04 0.04 -0.04 4.32 4.32 1dwqA1 THR 135 HG23 -0.03 -0.03 -0.25 -0.04 1.22 0.87 1dwqA1 PHE 136 H -0.26 0.48 0.37 -0.55 8.34 8.38 1dwqA1 PHE 136 HA 0.03 0.14 0.49 -0.75 4.62 4.52 1dwqA1 PHE 136 HB2 0.03 0.07 0.16 -0.04 3.15 3.37 1dwqA1 PHE 136 HB3 0.03 0.01 -0.05 -0.04 3.06 3.01 1dwqA1 PHE 136 HD2 0.03 0.10 -0.29 -0.04 7.28 7.08 1dwqA1 PHE 136 HE2 0.04 -0.04 -0.22 -0.04 7.38 7.12 1dwqA1 PHE 136 HZ 0.20 0.18 -0.06 -0.04 7.32 7.60 1dwqA1 THR 137 H 0.21 0.20 0.17 -0.55 8.28 8.30 1dwqA1 THR 137 HA -0.03 0.26 0.85 -0.75 4.39 4.72 1dwqA1 THR 137 HB 0.09 -0.01 0.14 -0.04 4.32 4.49 1dwqA1 THR 137 HG23 0.04 0.06 -0.12 -0.04 1.22 1.16 1dwqA1 ASN 138 H -0.00 0.51 0.17 -0.55 8.53 8.66 1dwqA1 ASN 138 HA 0.29 0.28 0.72 -0.75 4.76 5.30 1dwqA1 ASN 138 HB2 0.22 -0.01 0.16 -0.04 2.88 3.21 1dwqA1 ASN 138 HB3 0.05 0.07 0.06 -0.04 2.79 2.93 1dwqA1 ASN 138 HD21 0.07 -0.01 0.01 -0.04 7.03 7.06 1dwqA1 ASN 138 HD22 0.13 0.28 0.12 -0.04 7.74 8.23 1dwqA1 ILE 139 H 0.13 0.15 0.12 -0.55 8.25 8.11 1dwqA1 ILE 139 HA 0.07 0.14 0.17 -0.75 4.18 3.81 1dwqA1 ILE 139 HB 0.09 0.02 0.12 -0.04 1.89 2.08 1dwqA1 ILE 139 HG12 0.04 0.03 0.00 -0.04 1.49 1.52 1dwqA1 ILE 139 HG13 0.05 0.03 0.09 -0.04 1.21 1.34 1dwqA1 ILE 139 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.93 1dwqA1 ILE 139 HD13 0.04 0.01 0.01 -0.04 0.88 0.90 1dwqA1 THR 140 H 0.06 -0.04 -0.26 -0.55 8.28 7.48 1dwqA1 THR 140 HA 0.03 0.26 0.88 -0.75 4.39 4.80 1dwqA1 THR 140 HB 0.02 0.06 0.14 -0.04 4.32 4.51 1dwqA1 THR 140 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.11 1dwqA1 GLY 141 H 0.05 0.64 -0.11 -0.55 8.43 8.46 1dwqA1 GLY 141 HA2 0.03 0.05 0.26 -0.51 4.01 3.84 1dwqA1 GLY 141 HA3 0.02 0.17 0.53 -0.51 4.01 4.22 1dwqA1 GLU 142 H 0.02 -0.04 -0.19 -0.55 8.60 7.84 1dwqA1 GLU 142 HA -0.01 0.17 0.61 -0.75 4.29 4.31 1dwqA1 GLU 142 HB2 0.01 -0.09 -0.04 -0.04 2.09 1.93 1dwqA1 GLU 142 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.93 1dwqA1 GLU 142 HG2 0.03 -0.07 -0.06 -0.04 2.34 2.19 1dwqA1 GLU 142 HG3 0.03 -0.00 -0.05 -0.04 2.34 2.27 1dwqA1 THR 143 H -0.05 0.17 0.19 -0.55 8.28 8.04 1dwqA1 THR 143 HA -0.13 0.32 1.06 -0.75 4.39 4.88 1dwqA1 THR 143 HB -0.05 0.04 0.02 -0.04 4.32 4.29 1dwqA1 THR 143 HG23 -0.03 0.02 0.06 -0.04 1.22 1.22 1dwqA1 ILE 144 H -0.39 0.75 0.40 -0.55 8.25 8.45 1dwqA1 ILE 144 HA -0.23 -0.01 0.82 -0.75 4.18 4.00 1dwqA1 ILE 144 HB -1.57 0.05 0.01 -0.04 1.89 0.33 1dwqA1 ILE 144 HG12 -0.36 0.13 -0.19 -0.04 1.49 1.03 1dwqA1 ILE 144 HG13 -0.22 0.08 -0.10 -0.04 1.21 0.93 1dwqA1 ILE 144 HG23 -0.49 -0.01 -0.22 -0.04 0.93 0.17 1dwqA1 ILE 144 HD13 0.06 -0.01 -0.20 -0.04 0.88 0.69 1dwqA1 THR 145 H -0.19 0.01 0.22 -0.55 8.28 7.78 1dwqA1 THR 145 HA -0.04 0.38 0.88 -0.75 4.39 4.86 1dwqA1 THR 145 HB -0.10 -0.17 0.18 -0.04 4.32 4.18 1dwqA1 THR 145 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.16 1dwqA1 THR 146 H 0.15 0.76 0.43 -0.55 8.28 9.07 1dwqA1 THR 146 HA 0.04 0.23 1.08 -0.75 4.39 4.98 1dwqA1 THR 146 HB 0.13 0.01 0.10 -0.04 4.32 4.51 1dwqA1 THR 146 HG23 0.23 -0.02 -0.28 -0.04 1.22 1.12 1dwqA1 MET 147 H 0.13 0.39 0.39 -0.55 8.47 8.83 1dwqA1 MET 147 HA 0.12 0.31 0.99 -0.75 4.52 5.18 1dwqA1 MET 147 HB2 -0.23 0.07 -0.06 -0.04 2.15 1.89 1dwqA1 MET 147 HB3 -0.01 0.00 -0.29 -0.04 2.03 1.69 1dwqA1 MET 147 HG2 0.08 -0.01 -0.04 -0.04 2.63 2.62 1dwqA1 MET 147 HG3 0.12 -0.04 -0.18 -0.04 2.56 2.42 1dwqA1 MET 147 HE3 -0.06 -0.01 -0.16 -0.04 2.10 1.83 1dwqA1 LYS 148 H 0.14 0.59 0.23 -0.55 8.42 8.83 1dwqA1 LYS 148 HA 0.12 0.21 0.92 -0.75 4.32 4.81 1dwqA1 LYS 148 HB2 0.17 -0.02 0.03 -0.04 1.87 2.01 1dwqA1 LYS 148 HB3 0.15 -0.05 0.18 -0.04 1.79 2.03 1dwqA1 LYS 148 HG2 0.02 0.00 -0.03 -0.04 1.46 1.42 1dwqA1 LYS 148 HG3 0.03 0.09 -0.20 -0.04 1.46 1.35 1dwqA1 LYS 148 HD2 0.08 -0.05 -0.15 -0.04 1.69 1.53 1dwqA1 LYS 148 HD3 0.07 0.09 -0.13 -0.04 1.68 1.67 1dwqA1 LYS 148 HE2 0.14 -0.41 0.08 -0.04 2.99 2.76 1dwqA1 LYS 148 HE3 0.12 0.12 -0.16 -0.04 2.99 3.03 1dwqA1 LEU 149 H 0.16 0.21 -0.04 -0.55 8.37 8.15 1dwqA1 LEU 149 HA 0.19 -0.04 0.43 -0.75 4.35 4.17 1dwqA1 LEU 149 HB2 0.22 0.05 0.02 -0.04 1.64 1.89 1dwqA1 LEU 149 HB3 0.25 -0.01 -0.03 -0.04 1.64 1.81 1dwqA1 LEU 149 HG 0.24 0.07 0.00 -0.04 1.64 1.91 1dwqA1 LEU 149 HD13 0.32 0.01 -0.06 -0.04 0.93 1.16 1dwqA1 LEU 149 HD23 0.42 -0.02 -0.07 -0.04 0.89 1.18 1dwqA1 GLY 150 H 0.15 0.07 0.10 -0.55 8.43 8.20 1dwqA1 GLY 150 HA2 -0.00 0.26 0.47 -0.51 4.01 4.22 1dwqA1 GLY 150 HA3 0.09 -0.10 0.08 -0.51 4.01 3.57 1dwqA1 PHE 151 H 0.10 0.25 0.19 -0.55 8.34 8.33 1dwqA1 PHE 151 HA 0.13 0.12 0.18 -0.75 4.62 4.29 1dwqA1 PHE 151 HB2 0.07 0.01 0.15 -0.04 3.15 3.34 1dwqA1 PHE 151 HB3 0.14 0.03 0.08 -0.04 3.06 3.27 1dwqA1 PHE 151 HD2 0.01 -0.04 -0.12 -0.04 7.28 7.09 1dwqA1 PHE 151 HE2 -0.05 0.05 0.00 -0.04 7.38 7.34 1dwqA1 PHE 151 HZ -0.08 0.15 0.06 -0.04 7.32 7.41 1dwqA1 VAL 152 H 0.18 0.09 -0.10 -0.55 8.24 7.86 1dwqA1 VAL 152 HA 0.11 0.16 0.50 -0.75 4.13 4.14 1dwqA1 VAL 152 HB 0.09 -0.10 0.08 -0.04 2.12 2.15 1dwqA1 VAL 152 HG13 0.05 0.03 -0.09 -0.04 0.97 0.92 1dwqA1 VAL 152 HG23 0.08 0.03 0.03 -0.04 0.95 1.05 1dwqA1 LEU 153 H 0.15 0.03 -0.21 -0.55 8.37 7.80 1dwqA1 LEU 153 HA 0.10 0.10 0.33 -0.75 4.35 4.13 1dwqA1 LEU 153 HB2 0.15 0.01 0.07 -0.04 1.64 1.84 1dwqA1 LEU 153 HB3 0.17 0.11 0.10 -0.04 1.64 1.98 1dwqA1 LEU 153 HG 0.00 -0.08 -0.09 -0.04 1.64 1.42 1dwqA1 LEU 153 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 1dwqA1 LEU 153 HD23 0.13 0.04 0.02 -0.04 0.89 1.03 1dwqA1 LEU 154 H 0.23 0.44 -0.37 -0.55 8.37 8.12 1dwqA1 LEU 154 HA 0.35 -0.06 0.30 -0.75 4.35 4.18 1dwqA1 LEU 154 HB2 0.30 0.10 0.06 -0.04 1.64 2.06 1dwqA1 LEU 154 HB3 0.34 0.07 0.01 -0.04 1.64 2.02 1dwqA1 LEU 154 HG 0.11 -0.05 -0.06 -0.04 1.64 1.60 1dwqA1 LEU 154 HD13 0.32 -0.02 -0.11 -0.04 0.93 1.08 1dwqA1 LEU 154 HD23 0.07 0.04 -0.19 -0.04 0.89 0.76 1dwqA1 ARG 155 H 0.14 0.63 -0.06 -0.55 8.46 8.62 1dwqA1 ARG 155 HA -0.50 -0.00 0.24 -0.75 4.34 3.32 1dwqA1 ARG 155 HB2 -0.18 0.13 0.22 -0.04 1.90 2.03 1dwqA1 ARG 155 HB3 -0.11 0.04 0.11 -0.04 1.80 1.80 1dwqA1 ARG 155 HG2 -0.79 -0.04 0.00 -0.04 1.67 0.81 1dwqA1 ARG 155 HG3 -0.23 -0.01 -0.05 -0.04 1.67 1.34 1dwqA1 ARG 155 HD2 -0.23 0.05 -0.12 -0.04 3.22 2.88 1dwqA1 ARG 155 HD3 -0.47 -0.03 0.07 -0.04 3.22 2.74 1dwqA1 GLU 156 H 0.03 0.65 -0.11 -0.55 8.60 8.63 1dwqA1 GLU 156 HA -0.01 0.18 0.53 -0.75 4.29 4.23 1dwqA1 GLU 156 HB2 0.04 0.07 0.07 -0.04 2.09 2.22 1dwqA1 GLU 156 HB3 0.02 0.00 -0.00 -0.04 1.99 1.98 1dwqA1 GLU 156 HG2 -0.02 0.05 -0.05 -0.04 2.34 2.28 1dwqA1 GLU 156 HG3 -0.02 -0.06 -0.04 -0.04 2.34 2.18 1dwqA1 ASN 157 H 0.05 0.49 0.03 -0.55 8.53 8.55 1dwqA1 ASN 157 HA -0.02 0.22 0.89 -0.75 4.76 5.09 1dwqA1 ASN 157 HB2 -0.05 0.10 0.17 -0.04 2.88 3.06 1dwqA1 ASN 157 HB3 -0.25 -0.01 -0.10 -0.04 2.79 2.39 1dwqA1 ASN 157 HD21 0.22 -0.06 0.01 -0.04 7.03 7.17 1dwqA1 ASN 157 HD22 0.13 0.52 0.16 -0.04 7.74 8.51 1dwqA1 LEU 158 H 0.06 0.41 0.14 -0.55 8.37 8.44 1dwqA1 LEU 158 HA -0.14 0.03 0.71 -0.75 4.35 4.20 1dwqA1 LEU 158 HB2 0.29 0.11 0.19 -0.04 1.64 2.19 1dwqA1 LEU 158 HB3 -0.11 -0.04 -0.01 -0.04 1.64 1.44 1dwqA1 LEU 158 HG -0.17 -0.03 -0.02 -0.04 1.64 1.38 1dwqA1 LEU 158 HD13 -0.11 -0.01 -0.15 -0.04 0.93 0.62 1dwqA1 LEU 158 HD23 0.32 0.00 -0.05 -0.04 0.89 1.12 1dwqA1 PHE 159 H 0.30 0.80 0.10 -0.55 8.34 8.98 1dwqA1 PHE 159 HA 0.05 0.01 0.69 -0.75 4.62 4.62 1dwqA1 PHE 159 HB2 0.09 0.23 0.02 -0.04 3.15 3.45 1dwqA1 PHE 159 HB3 0.10 -0.08 0.13 -0.04 3.06 3.17 1dwqA1 PHE 159 HD2 0.16 0.02 -0.05 -0.04 7.28 7.38 1dwqA1 PHE 159 HE2 0.29 0.01 -0.06 -0.04 7.38 7.58 1dwqA1 PHE 159 HZ 0.45 0.00 -0.04 -0.04 7.32 7.69 1dwqA1 THR 160 H 0.03 0.07 -0.57 -0.55 8.28 7.27 1dwqA1 THR 160 HA 0.00 0.28 0.23 -0.75 4.39 4.15 1dwqA1 THR 160 HB 0.00 -0.09 0.03 -0.04 4.32 4.22 1dwqA1 THR 160 HG23 0.00 0.02 0.02 -0.04 1.22 1.23 1dwqA1 LYS 161 H 0.02 -0.08 -0.25 -0.55 8.42 7.56 1dwqA1 LYS 161 HA 0.01 0.24 0.81 -0.75 4.32 4.64 1dwqA1 LYS 161 HB2 0.00 -0.13 -0.18 -0.04 1.87 1.51 1dwqA1 LYS 161 HB3 0.00 -0.01 0.09 -0.04 1.79 1.84 1dwqA1 LYS 161 HG2 0.00 -0.07 -0.32 -0.04 1.46 1.03 1dwqA1 LYS 161 HG3 -0.01 0.17 -0.11 -0.04 1.46 1.48 1dwqA1 LYS 161 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.59 1dwqA1 LYS 161 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 1dwqA1 LYS 161 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1dwqA1 LYS 161 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1dwqA1 CYS 162 H 0.10 0.59 -0.06 -0.55 8.50 8.58 1dwqA1 CYS 162 HA 0.08 0.06 0.58 -0.75 4.58 4.54 1dwqA1 CYS 162 HB2 0.31 0.15 0.07 -0.04 2.97 3.46 1dwqA1 CYS 162 HB3 0.24 -0.09 0.04 -0.04 2.97 3.12 1dwqA1 THR 163 H 0.09 0.09 0.16 -0.55 8.28 8.07 1dwqA1 THR 163 HA 0.05 0.11 0.53 -0.75 4.39 4.33 1dwqA1 THR 163 HB 0.08 0.01 0.19 -0.04 4.32 4.56 1dwqA1 THR 163 HG23 0.06 -0.12 -0.00 -0.04 1.22 1.11 1dwqA1 ASP 164 H 0.05 0.22 0.20 -0.55 8.40 8.32 1dwqA1 ASP 164 HA 0.12 0.16 0.47 -0.75 4.63 4.63 1dwqA1 ASP 164 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 1dwqA1 ASP 164 HB3 0.04 0.04 -0.00 -0.04 2.70 2.74 1dwqA1 GLY 165 H 0.04 0.10 -0.15 -0.55 8.43 7.87 1dwqA1 GLY 165 HA2 -0.03 0.13 0.42 -0.51 4.01 4.02 1dwqA1 GLY 165 HA3 0.01 0.09 0.23 -0.51 4.01 3.84 1dwqA1 GLU 166 H 0.08 0.10 -0.42 -0.55 8.60 7.81 1dwqA1 GLU 166 HA 0.10 0.13 0.57 -0.75 4.29 4.34 1dwqA1 GLU 166 HB2 0.17 0.08 0.10 -0.04 2.09 2.40 1dwqA1 GLU 166 HB3 0.28 -0.00 -0.02 -0.04 1.99 2.21 1dwqA1 GLU 166 HG2 0.13 -0.06 0.01 -0.04 2.34 2.37 1dwqA1 GLU 166 HG3 0.15 0.00 0.04 -0.04 2.34 2.50 1dwqA1 TYR 167 H 0.14 0.66 -0.06 -0.55 8.29 8.48 1dwqA1 TYR 167 HA -0.46 -0.01 0.35 -0.75 4.56 3.68 1dwqA1 TYR 167 HB2 -0.04 0.08 0.02 -0.04 3.06 3.08 1dwqA1 TYR 167 HB3 -0.08 0.05 0.13 -0.04 2.98 3.05 1dwqA1 TYR 167 HD2 -0.24 -0.01 -0.06 -0.04 7.15 6.80 1dwqA1 TYR 167 HE2 -0.12 -0.04 -0.04 -0.04 6.85 6.61 1dwqA1 GLU 168 H -0.14 0.65 -0.16 -0.55 8.60 8.40 1dwqA1 GLU 168 HA -0.56 0.01 0.45 -0.75 4.29 3.43 1dwqA1 GLU 168 HB2 -0.14 0.12 0.15 -0.04 2.09 2.17 1dwqA1 GLU 168 HB3 -0.15 0.01 0.10 -0.04 1.99 1.91 1dwqA1 GLU 168 HG2 -0.13 -0.01 -0.01 -0.04 2.34 2.14 1dwqA1 GLU 168 HG3 -0.20 0.01 -0.10 -0.04 2.34 2.01 1dwqA1 LEU 169 H -0.21 0.38 -0.40 -0.55 8.37 7.59 1dwqA1 LEU 169 HA -0.32 0.02 0.33 -0.75 4.35 3.63 1dwqA1 LEU 169 HB2 -0.17 0.06 0.15 -0.04 1.64 1.64 1dwqA1 LEU 169 HB3 -0.12 0.10 0.21 -0.04 1.64 1.79 1dwqA1 LEU 169 HG -0.51 -0.04 -0.24 -0.04 1.64 0.81 1dwqA1 LEU 169 HD13 -0.34 -0.01 -0.01 -0.04 0.93 0.53 1dwqA1 LEU 169 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.71 1dwqA1 ALA 170 H -0.41 0.50 -0.23 -0.55 8.40 7.72 1dwqA1 ALA 170 HA -0.68 -0.05 0.25 -0.75 4.34 3.10 1dwqA1 ALA 170 HB3 -0.62 0.03 0.09 -0.04 1.41 0.87 1dwqA1 LYS 171 H -0.68 0.44 -0.20 -0.55 8.42 7.43 1dwqA1 LYS 171 HA -0.65 -0.01 0.39 -0.75 4.32 3.29 1dwqA1 LYS 171 HB2 -0.67 0.18 0.15 -0.04 1.87 1.49 1dwqA1 LYS 171 HB3 -0.82 -0.04 0.05 -0.04 1.79 0.94 1dwqA1 LYS 171 HG2 -1.49 -0.09 0.02 -0.04 1.46 -0.13 1dwqA1 LYS 171 HG3 -1.33 0.17 0.04 -0.04 1.46 0.31 1dwqA1 LYS 171 HD2 -1.01 0.01 0.02 -0.04 1.69 0.67 1dwqA1 LYS 171 HD3 -0.87 -0.09 0.01 -0.04 1.68 0.68 1dwqA1 LYS 171 HE2 -1.43 -0.03 -0.12 -0.04 2.99 1.36 1dwqA1 LYS 171 HE3 -0.68 0.08 0.01 -0.04 2.99 2.36 1dwqA1 MET 172 H -0.42 0.41 -0.24 -0.55 8.47 7.67 1dwqA1 MET 172 HA -0.21 0.05 0.58 -0.75 4.52 4.19 1dwqA1 MET 172 HB2 -0.34 0.10 0.14 -0.04 2.15 2.01 1dwqA1 MET 172 HB3 -0.24 -0.07 0.02 -0.04 2.03 1.71 1dwqA1 MET 172 HG2 -0.18 -0.04 0.02 -0.04 2.63 2.39 1dwqA1 MET 172 HG3 -0.27 0.04 0.00 -0.04 2.56 2.30 1dwqA1 MET 172 HE3 -0.13 -0.02 -0.04 -0.04 2.10 1.88 1dwqA1 VAL 173 H -0.54 0.30 -0.12 -0.55 8.24 7.33 1dwqA1 VAL 173 HA -0.26 0.24 0.86 -0.75 4.13 4.21 1dwqA1 VAL 173 HB -0.63 -0.11 0.11 -0.04 2.12 1.45 1dwqA1 VAL 173 HG13 -0.40 -0.01 -0.15 -0.04 0.97 0.37 1dwqA1 VAL 173 HG23 -1.75 0.03 -0.07 -0.04 0.95 -0.88 1dwqA1 MET 174 H -0.24 0.33 0.08 -0.55 8.47 8.09 1dwqA1 MET 174 HA 0.11 0.03 0.46 -0.75 4.52 4.38 1dwqA1 MET 174 HB2 -0.08 0.22 0.15 -0.04 2.15 2.40 1dwqA1 MET 174 HB3 0.05 -0.03 0.04 -0.04 2.03 2.05 1dwqA1 MET 174 HG2 0.09 -0.12 -0.04 -0.04 2.63 2.52 1dwqA1 MET 174 HG3 0.08 0.09 0.02 -0.04 2.56 2.71 1dwqA1 MET 174 HE3 0.13 -0.03 -0.04 -0.04 2.10 2.11 1dwqA1 ARG 175 H 0.11 0.59 0.50 -0.55 8.46 9.11 1dwqA1 ARG 175 HA 0.04 0.14 0.97 -0.75 4.34 4.74 1dwqA1 ARG 175 HB2 0.11 -0.01 0.20 -0.04 1.90 2.16 1dwqA1 ARG 175 HB3 0.06 -0.07 0.25 -0.04 1.80 2.00 1dwqA1 ARG 175 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 1dwqA1 ARG 175 HG3 0.05 0.16 -0.29 -0.04 1.67 1.54 1dwqA1 ARG 175 HD2 0.04 0.12 -0.02 -0.04 3.22 3.31 1dwqA1 ARG 175 HD3 0.09 -0.18 -0.07 -0.04 3.22 3.02 1dwqA1 LYS 176 H 0.03 0.09 0.23 -0.55 8.42 8.20 1dwqA1 LYS 176 HA 0.09 0.29 0.85 -0.75 4.32 4.79 1dwqA1 LYS 176 HB2 0.00 -0.05 0.12 -0.04 1.87 1.90 1dwqA1 LYS 176 HB3 0.04 -0.06 -0.00 -0.04 1.79 1.73 1dwqA1 LYS 176 HG2 -0.00 0.04 -0.13 -0.04 1.46 1.33 1dwqA1 LYS 176 HG3 -0.08 0.02 0.07 -0.04 1.46 1.43 1dwqA1 LYS 176 HD2 -0.12 -0.06 -0.03 -0.04 1.69 1.45 1dwqA1 LYS 176 HD3 -0.07 -0.06 -0.12 -0.04 1.68 1.39 1dwqA1 LYS 176 HE2 -0.92 0.01 -0.12 -0.04 2.99 1.92 1dwqA1 LYS 176 HE3 -0.38 0.04 -0.03 -0.04 2.99 2.57 1dwqA1 GLY 177 H 0.10 0.31 0.45 -0.55 8.43 8.75 1dwqA1 GLY 177 HA2 0.09 0.23 0.89 -0.51 4.01 4.71 1dwqA1 GLY 177 HA3 0.12 -0.03 0.29 -0.51 4.01 3.87 1dwqA1 SER 178 H -0.06 0.34 0.19 -0.55 8.46 8.38 1dwqA1 SER 178 HA -0.10 0.13 0.69 -0.75 4.49 4.45 1dwqA1 SER 178 HB2 -0.33 0.12 -0.05 -0.04 3.95 3.66 1dwqA1 SER 178 HB3 -1.15 0.01 0.01 -0.04 3.93 2.77 1dwqA1 LEU 179 H -0.06 0.25 0.19 -0.55 8.37 8.20 1dwqA1 LEU 179 HA 0.29 0.18 0.73 -0.75 4.35 4.80 1dwqA1 LEU 179 HB2 -0.01 -0.08 0.10 -0.04 1.64 1.61 1dwqA1 LEU 179 HB3 0.07 0.03 0.06 -0.04 1.64 1.75 1dwqA1 LEU 179 HG 0.01 -0.01 0.00 -0.04 1.64 1.60 1dwqA1 LEU 179 HD13 -0.12 0.02 -0.01 -0.04 0.93 0.78 1dwqA1 LEU 179 HD23 0.17 0.02 0.02 -0.04 0.89 1.06 1dwqA1 PHE 180 H -0.28 0.16 0.03 -0.55 8.34 7.70 1dwqA1 PHE 180 HA 0.04 0.06 0.28 -0.75 4.62 4.24 1dwqA1 PHE 180 HB2 0.30 0.20 -0.18 -0.04 3.15 3.43 1dwqA1 PHE 180 HB3 0.13 -0.09 0.16 -0.04 3.06 3.22 1dwqA1 PHE 180 HD2 0.10 0.10 -0.36 -0.04 7.28 7.07 1dwqA1 PHE 180 HE2 0.02 0.17 -0.27 -0.04 7.38 7.27 1dwqA1 PHE 180 HZ 0.18 0.11 -0.21 -0.04 7.32 7.36 1dwqA1 GLN 181 H 0.02 0.08 -0.22 -0.55 8.47 7.81 1dwqA1 GLN 181 HA 0.06 0.13 0.07 -0.75 4.36 3.86 1dwqA1 GLN 181 HB2 -0.01 0.01 0.03 -0.04 2.15 2.13 1dwqA1 GLN 181 HB3 -0.03 0.00 0.08 -0.04 2.02 2.04 1dwqA1 GLN 181 HG2 -0.01 0.02 -0.17 -0.04 2.40 2.20 1dwqA1 GLN 181 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 1dwqA1 GLN 181 HE21 -0.09 0.09 -0.06 -0.04 6.97 6.86 1dwqA1 GLN 181 HE22 -0.07 -0.09 -0.02 -0.04 7.69 7.46 1dwqA1 ASN 182 H 0.01 0.07 -0.10 -0.55 8.53 7.96 1dwqA1 ASN 182 HA 0.01 0.13 0.38 -0.75 4.76 4.52 1dwqA1 ASN 182 HB2 -0.00 0.08 0.09 -0.04 2.88 3.00 1dwqA1 ASN 182 HB3 -0.02 0.03 0.11 -0.04 2.79 2.86 1dwqA1 ASN 182 HD21 -0.04 0.25 -0.01 -0.04 7.03 7.19 1dwqA1 ASN 182 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 1dwqA1 VAL 183 H 0.10 0.13 -0.27 -0.55 8.24 7.65 1dwqA1 VAL 183 HA 0.05 0.12 0.41 -0.75 4.13 3.96 1dwqA1 VAL 183 HB 0.21 0.04 0.18 -0.04 2.12 2.50 1dwqA1 VAL 183 HG13 0.07 0.02 0.05 -0.04 0.97 1.06 1dwqA1 VAL 183 HG23 0.11 0.02 -0.01 -0.04 0.95 1.03 1dwqA1 LEU 184 H 0.10 0.54 -0.00 -0.55 8.37 8.46 1dwqA1 LEU 184 HA 0.02 0.04 0.44 -0.75 4.35 4.10 1dwqA1 LEU 184 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 1dwqA1 LEU 184 HB3 -0.00 -0.09 -0.16 -0.04 1.64 1.35 1dwqA1 LEU 184 HG 0.13 0.02 -0.02 -0.04 1.64 1.73 1dwqA1 LEU 184 HD13 -0.13 0.00 -0.11 -0.04 0.93 0.64 1dwqA1 LEU 184 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1dwqA1 ALA 185 H 0.02 0.41 -0.26 -0.55 8.40 8.03 1dwqA1 ALA 185 HA 0.01 -0.11 0.41 -0.75 4.34 3.89 1dwqA1 ALA 185 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1dwqA1 GLN 186 H 0.01 0.26 -0.23 -0.55 8.47 7.96 1dwqA1 GLN 186 HA -0.01 0.10 0.65 -0.75 4.36 4.34 1dwqA1 GLN 186 HB2 0.01 0.02 0.08 -0.04 2.15 2.22 1dwqA1 GLN 186 HB3 0.00 -0.03 0.14 -0.04 2.02 2.08 1dwqA1 GLN 186 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 1dwqA1 GLN 186 HG3 0.01 0.16 0.08 -0.04 2.39 2.60 1dwqA1 GLN 186 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.89 1dwqA1 GLN 186 HE22 0.01 0.03 0.01 -0.04 7.69 7.69 1dwqA1 ARG 187 H -0.03 0.25 -0.45 -0.55 8.46 7.68 1dwqA1 ARG 187 HA -0.04 0.01 0.42 -0.75 4.34 3.98 1dwqA1 ARG 187 HB2 -0.03 -0.09 0.17 -0.04 1.90 1.91 1dwqA1 ARG 187 HB3 -0.13 0.08 0.17 -0.04 1.80 1.88 1dwqA1 ARG 187 HG2 -0.12 0.25 0.03 -0.04 1.67 1.78 1dwqA1 ARG 187 HG3 -0.03 -0.14 0.06 -0.04 1.67 1.51 1dwqA1 ARG 187 HD2 -0.05 -0.18 0.03 -0.04 3.22 2.97 1dwqA1 ARG 187 HD3 -0.35 0.09 -0.00 -0.04 3.22 2.92 1dwqA1 PRO 188 HA -0.07 0.01 0.57 -0.51 4.44 4.44 1dwqA1 PRO 188 HB2 -0.06 -0.00 0.02 -0.04 2.28 2.20 1dwqA1 PRO 188 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 1dwqA1 PRO 188 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 1dwqA1 PRO 188 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 1dwqA1 PRO 188 HD2 -0.04 0.00 0.24 -0.04 3.68 3.84 1dwqA1 PRO 188 HD3 -0.03 0.26 0.24 -0.04 3.65 4.08 1dwqA1 LYS 189 H -0.08 0.05 0.16 -0.55 8.42 8.00 1dwqA1 LYS 189 HA -0.26 0.04 0.43 -0.75 4.32 3.77 1dwqA1 LYS 189 HB2 -0.03 -0.06 0.06 -0.04 1.87 1.80 1dwqA1 LYS 189 HB3 -0.02 0.19 0.06 -0.04 1.79 1.97 1dwqA1 LYS 189 HG2 -0.06 -0.04 -0.21 -0.04 1.46 1.10 1dwqA1 LYS 189 HG3 -0.06 -0.08 0.03 -0.04 1.46 1.30 1dwqA1 LYS 189 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 1dwqA1 LYS 189 HD3 -0.03 0.21 -0.34 -0.04 1.68 1.48 1dwqA1 LYS 189 HE2 -0.05 -0.15 -0.20 -0.04 2.99 2.55 1dwqA1 LYS 189 HE3 -0.04 -0.07 -0.05 -0.04 2.99 2.79 1dwqA1 PHE 190 H -0.11 0.18 0.17 -0.55 8.34 8.03 1dwqA1 PHE 190 HA 0.04 0.04 0.41 -0.75 4.62 4.35 1dwqA1 PHE 190 HB2 0.12 0.14 0.02 -0.04 3.15 3.40 1dwqA1 PHE 190 HB3 0.16 -0.04 -0.00 -0.04 3.06 3.13 1dwqA1 PHE 190 HD2 -0.04 0.11 -0.03 -0.04 7.28 7.27 1dwqA1 PHE 190 HE2 -0.06 -0.03 -0.04 -0.04 7.38 7.21 1dwqA1 PHE 190 HZ -0.08 -0.08 0.00 -0.04 7.32 7.12 1dwqA1 THR 191 H 0.23 0.05 0.19 -0.55 8.28 8.21 1dwqA1 THR 191 HA 0.10 0.29 0.69 -0.75 4.39 4.71 1dwqA1 THR 191 HB 0.07 -0.04 0.12 -0.04 4.32 4.43 1dwqA1 THR 191 HG23 0.07 0.06 0.05 -0.04 1.22 1.36 1dwqA1 GLU 192 H 0.07 0.22 0.16 -0.55 8.60 8.50 1dwqA1 GLU 192 HA 0.08 0.10 0.42 -0.75 4.29 4.13 1dwqA1 GLU 192 HB2 0.05 0.02 0.09 -0.04 2.09 2.21 1dwqA1 GLU 192 HB3 0.03 0.00 0.05 -0.04 1.99 2.04 1dwqA1 GLU 192 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1dwqA1 GLU 192 HG3 0.02 0.06 -0.09 -0.04 2.34 2.28 1dwqA1 LYS 193 H 0.05 -0.02 -0.17 -0.55 8.42 7.73 1dwqA1 LYS 193 HA 0.02 0.19 0.31 -0.75 4.32 4.09 1dwqA1 LYS 193 HB2 0.03 -0.06 0.06 -0.04 1.87 1.86 1dwqA1 LYS 193 HB3 0.03 -0.01 -0.06 -0.04 1.79 1.72 1dwqA1 LYS 193 HG2 0.02 0.08 0.01 -0.04 1.46 1.53 1dwqA1 LYS 193 HG3 0.01 0.01 -0.00 -0.04 1.46 1.44 1dwqA1 LYS 193 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1dwqA1 LYS 193 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 1dwqA1 LYS 193 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1dwqA1 LYS 193 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1dwqA1 GLY 194 H 0.08 -0.09 -0.42 -0.55 8.43 7.46 1dwqA1 GLY 194 HA2 0.05 0.24 0.75 -0.51 4.01 4.55 1dwqA1 GLY 194 HA3 0.09 -0.02 0.18 -0.51 4.01 3.75 1dwqA1 TYR 195 H 0.23 0.02 -0.03 -0.55 8.29 7.96 1dwqA1 TYR 195 HA 0.04 0.04 0.09 -0.75 4.56 3.97 1dwqA1 TYR 195 HB2 -0.00 0.01 0.11 -0.04 3.06 3.14 1dwqA1 TYR 195 HB3 0.09 0.03 0.03 -0.04 2.98 3.09 1dwqA1 TYR 195 HD2 0.04 -0.02 -0.20 -0.04 7.15 6.92 1dwqA1 TYR 195 HE2 0.03 0.00 -0.38 -0.04 6.85 6.46 1dwqA1 GLY 196 H 0.12 0.57 -0.07 -0.55 8.43 8.51 1dwqA1 GLY 196 HA2 -0.07 -0.02 0.21 -0.51 4.01 3.62 1dwqA1 GLY 196 HA3 0.03 -0.13 0.33 -0.51 4.01 3.73 1dwqA1 SER 197 H 0.01 0.20 -0.72 -0.55 8.46 7.40 1dwqA1 SER 197 HA -0.04 0.08 0.65 -0.75 4.49 4.43 1dwqA1 SER 197 HB2 -0.01 -0.08 0.07 -0.04 3.95 3.88 1dwqA1 SER 197 HB3 -0.00 -0.10 0.03 -0.04 3.93 3.81 1dwqA1 ILE 198 H -0.04 0.36 -0.17 -0.55 8.25 7.85 1dwqA1 ILE 198 HA -0.04 0.06 0.48 -0.75 4.18 3.94 1dwqA1 ILE 198 HB 0.04 0.14 0.11 -0.04 1.89 2.14 1dwqA1 ILE 198 HG12 0.03 -0.11 -0.09 -0.04 1.49 1.28 1dwqA1 ILE 198 HG13 -0.00 0.15 0.04 -0.04 1.21 1.35 1dwqA1 ILE 198 HG23 0.11 -0.06 -0.10 -0.04 0.93 0.84 1dwqA1 ILE 198 HD13 0.07 0.00 -0.05 -0.04 0.88 0.86 1dwqA1 LYS 199 H -0.14 0.23 0.20 -0.55 8.42 8.15 1dwqA1 LYS 199 HA -0.19 0.09 0.65 -0.75 4.32 4.12 1dwqA1 LYS 199 HB2 -0.57 0.01 0.28 -0.04 1.87 1.55 1dwqA1 LYS 199 HB3 -1.09 -0.09 0.06 -0.04 1.79 0.62 1dwqA1 LYS 199 HG2 -0.20 0.06 0.18 -0.04 1.46 1.46 1dwqA1 LYS 199 HG3 -0.48 0.07 0.13 -0.04 1.46 1.14 1dwqA1 LYS 199 HD2 -0.26 -0.07 0.07 -0.04 1.69 1.38 1dwqA1 LYS 199 HD3 -0.15 0.04 0.09 -0.04 1.68 1.61 1dwqA1 LYS 199 HE2 -0.01 0.03 0.04 -0.04 2.99 3.01 1dwqA1 LYS 199 HE3 0.11 0.04 0.05 -0.04 2.99 3.15 1dwqA1 LYS 200 H -0.07 0.16 0.21 -0.55 8.42 8.17 1dwqA1 LYS 200 HA 0.25 0.35 1.07 -0.75 4.32 5.23 1dwqA1 LYS 200 HB2 0.01 -0.10 0.20 -0.04 1.87 1.94 1dwqA1 LYS 200 HB3 0.18 -0.03 0.00 -0.04 1.79 1.90 1dwqA1 LYS 200 HG2 0.31 -0.04 -0.20 -0.04 1.46 1.49 1dwqA1 LYS 200 HG3 0.01 0.34 -0.44 -0.04 1.46 1.32 1dwqA1 LYS 200 HD2 -0.04 0.04 -0.06 -0.04 1.69 1.59 1dwqA1 LYS 200 HD3 0.06 -0.08 -0.08 -0.04 1.68 1.54 1dwqA1 LYS 200 HE2 -0.27 -0.10 -0.13 -0.04 2.99 2.45 1dwqA1 LYS 200 HE3 -0.39 -0.13 -0.12 -0.04 2.99 2.32 1dwqA1 VAL 201 H 0.30 0.58 0.40 -0.55 8.24 8.98 1dwqA1 VAL 201 HA 0.26 0.21 0.95 -0.75 4.13 4.79 1dwqA1 VAL 201 HB 0.24 -0.06 0.10 -0.04 2.12 2.36 1dwqA1 VAL 201 HG13 0.39 -0.02 -0.26 -0.04 0.97 1.03 1dwqA1 VAL 201 HG23 0.33 0.01 -0.23 -0.04 0.95 1.02 1dwqA1 TYR 202 H 0.34 0.75 0.36 -0.55 8.29 9.19 1dwqA1 TYR 202 HA 0.27 0.16 0.97 -0.75 4.56 5.21 1dwqA1 TYR 202 HB2 0.03 0.07 0.07 -0.04 3.06 3.19 1dwqA1 TYR 202 HB3 0.09 -0.08 0.26 -0.04 2.98 3.21 1dwqA1 TYR 202 HD2 -0.01 -0.02 -0.20 -0.04 7.15 6.87 1dwqA1 TYR 202 HE2 -0.25 -0.03 -0.12 -0.04 6.85 6.41 1dwqA1 ILE 203 H 0.03 0.83 0.46 -0.55 8.25 9.02 1dwqA1 ILE 203 HA 0.29 0.33 0.99 -0.75 4.18 5.03 1dwqA1 ILE 203 HB -0.04 -0.09 0.15 -0.04 1.89 1.87 1dwqA1 ILE 203 HG12 0.07 0.03 -0.11 -0.04 1.49 1.44 1dwqA1 ILE 203 HG13 0.14 0.02 -0.24 -0.04 1.21 1.09 1dwqA1 ILE 203 HG23 -0.06 -0.02 -0.07 -0.04 0.93 0.74 1dwqA1 ILE 203 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.65 1dwqA1 TRP 204 H 0.16 0.62 0.45 -0.55 7.97 8.64 1dwqA1 TRP 204 HA -0.09 0.01 0.63 -0.75 4.62 4.42 1dwqA1 TRP 204 HB2 0.15 0.00 0.15 -0.04 3.23 3.49 1dwqA1 TRP 204 HB3 0.10 0.10 -0.28 -0.04 3.23 3.11 1dwqA1 TRP 204 HD1 0.30 0.10 -0.27 -0.04 7.22 7.32 1dwqA1 TRP 204 HE1 0.10 0.02 -0.20 -0.04 10.20 10.08 1dwqA1 TRP 204 HE3 0.16 0.13 -0.12 -0.04 7.59 7.72 1dwqA1 TRP 204 HZ2 0.04 0.04 -0.10 -0.04 7.44 7.38 1dwqA1 TRP 204 HZ3 0.10 -0.04 -0.01 -0.04 7.13 7.14 1dwqA1 TRP 204 HH2 0.06 0.02 -0.03 -0.04 7.19 7.19 1dwqA1 THR 205 H 0.07 0.33 0.27 -0.55 8.28 8.40 1dwqA1 THR 205 HA -0.57 0.23 0.83 -0.75 4.39 4.12 1dwqA1 THR 205 HB -0.17 0.05 -0.02 -0.04 4.32 4.13 1dwqA1 THR 205 HG23 -0.05 -0.04 -0.16 -0.04 1.22 0.93 1dwqA1 ASP 206 H -0.51 0.25 0.15 -0.55 8.40 7.74 1dwqA1 ASP 206 HA 0.11 0.14 0.72 -0.75 4.63 4.84 1dwqA1 ASP 206 HB2 0.05 0.03 0.17 -0.04 2.71 2.92 1dwqA1 ASP 206 HB3 -0.22 0.02 0.10 -0.04 2.70 2.56 1dwqA1 GLN 207 H -0.10 0.07 -0.26 -0.55 8.47 7.63 1dwqA1 GLN 207 HA 0.01 0.21 0.80 -0.75 4.36 4.63 1dwqA1 GLN 207 HB2 -0.05 0.16 -0.26 -0.04 2.15 1.96 1dwqA1 GLN 207 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 1dwqA1 GLN 207 HG2 -0.07 -0.15 -0.01 -0.04 2.40 2.14 1dwqA1 GLN 207 HG3 -0.04 -0.05 -0.03 -0.04 2.39 2.24 1dwqA1 GLN 207 HE21 0.00 0.04 -0.06 -0.04 6.97 6.91 1dwqA1 GLN 207 HE22 -0.03 -0.14 -0.33 -0.04 7.69 7.15 1dwqA1 ASP 208 H 0.07 0.22 -0.47 -0.55 8.40 7.68 1dwqA1 ASP 208 HA 0.05 -0.13 0.44 -0.75 4.63 4.23 1dwqA1 ASP 208 HB2 0.15 -0.01 0.09 -0.04 2.71 2.89 1dwqA1 ASP 208 HB3 0.23 0.31 0.15 -0.04 2.70 3.35 1dwqA1 LYS 209 H -0.01 0.13 0.27 -0.55 8.42 8.25 1dwqA1 LYS 209 HA 0.04 0.22 0.55 -0.75 4.32 4.38 1dwqA1 LYS 209 HB2 -0.02 0.10 0.35 -0.04 1.87 2.25 1dwqA1 LYS 209 HB3 0.03 -0.03 0.27 -0.04 1.79 2.03 1dwqA1 LYS 209 HG2 0.01 0.04 0.10 -0.04 1.46 1.57 1dwqA1 LYS 209 HG3 0.02 0.08 0.13 -0.04 1.46 1.64 1dwqA1 LYS 209 HD2 0.05 -0.03 0.01 -0.04 1.69 1.67 1dwqA1 LYS 209 HD3 0.05 0.03 -0.27 -0.04 1.68 1.45 1dwqA1 LYS 209 HE2 0.02 0.06 0.02 -0.04 2.99 3.05 1dwqA1 LYS 209 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1dwqA1 ILE 210 H -0.14 -0.10 -0.31 -0.55 8.25 7.14 1dwqA1 ILE 210 HA -1.12 0.23 0.78 -0.75 4.18 3.31 1dwqA1 ILE 210 HB -0.63 -0.01 -0.24 -0.04 1.89 0.96 1dwqA1 ILE 210 HG12 -0.63 -0.00 -0.18 -0.04 1.49 0.64 1dwqA1 ILE 210 HG13 -2.12 0.08 0.08 -0.04 1.21 -0.79 1dwqA1 ILE 210 HG23 -0.68 -0.01 -0.04 -0.04 0.93 0.15 1dwqA1 ILE 210 HD13 -1.10 -0.02 -0.07 -0.04 0.88 -0.34 1dwqA1 PHE 211 H 0.10 0.03 -0.04 -0.55 8.34 7.88 1dwqA1 PHE 211 HA 0.04 0.15 0.76 -0.75 4.62 4.82 1dwqA1 PHE 211 HB2 0.19 -0.07 0.21 -0.04 3.15 3.43 1dwqA1 PHE 211 HB3 0.33 0.03 0.05 -0.04 3.06 3.43 1dwqA1 PHE 211 HD2 0.03 -0.08 -0.31 -0.04 7.28 6.88 1dwqA1 PHE 211 HE2 0.11 -0.04 -0.08 -0.04 7.38 7.32 1dwqA1 PHE 211 HZ 0.17 -0.08 0.04 -0.04 7.32 7.41 1dwqA1 LEU 212 H 0.12 0.32 -0.20 -0.55 8.37 8.06 1dwqA1 LEU 212 HA 0.20 0.34 0.45 -0.75 4.35 4.59 1dwqA1 LEU 212 HB2 0.16 -0.08 0.03 -0.04 1.64 1.71 1dwqA1 LEU 212 HB3 0.15 0.01 0.05 -0.04 1.64 1.81 1dwqA1 LEU 212 HG 0.11 0.06 -0.30 -0.04 1.64 1.47 1dwqA1 LEU 212 HD13 0.25 0.01 -0.04 -0.04 0.93 1.10 1dwqA1 LEU 212 HD23 0.14 0.08 -0.12 -0.04 0.89 0.95 1dwqA1 PRO 213 HA 0.48 0.04 0.29 -0.51 4.44 4.73 1dwqA1 PRO 213 HB2 0.21 0.03 0.10 -0.04 2.28 2.58 1dwqA1 PRO 213 HB3 0.41 0.01 0.14 -0.04 2.02 2.55 1dwqA1 PRO 213 HG2 0.18 0.11 0.18 -0.04 2.03 2.46 1dwqA1 PRO 213 HG3 0.30 0.01 0.26 -0.04 2.03 2.57 1dwqA1 PRO 213 HD2 0.16 0.09 0.20 -0.04 3.68 4.09 1dwqA1 PRO 213 HD3 0.19 0.29 0.26 -0.04 3.65 4.35 1dwqA1 ASP 214 H 0.15 0.14 -0.26 -0.55 8.40 7.89 1dwqA1 ASP 214 HA 0.08 0.11 0.53 -0.75 4.63 4.60 1dwqA1 ASP 214 HB2 0.10 0.02 0.06 -0.04 2.71 2.85 1dwqA1 ASP 214 HB3 0.08 0.06 0.05 -0.04 2.70 2.84 1dwqA1 PHE 215 H 0.25 0.30 -0.23 -0.55 8.34 8.10 1dwqA1 PHE 215 HA 0.06 0.12 0.58 -0.75 4.62 4.63 1dwqA1 PHE 215 HB2 -0.04 0.02 0.06 -0.04 3.15 3.15 1dwqA1 PHE 215 HB3 0.02 0.05 0.06 -0.04 3.06 3.16 1dwqA1 PHE 215 HD2 -0.12 0.01 -0.14 -0.04 7.28 6.99 1dwqA1 PHE 215 HE2 -0.11 -0.04 -0.14 -0.04 7.38 7.06 1dwqA1 PHE 215 HZ 0.06 -0.05 -0.03 -0.04 7.32 7.25 1dwqA1 GLN 216 H 0.12 0.51 -0.17 -0.55 8.47 8.39 1dwqA1 GLN 216 HA -0.18 0.04 0.18 -0.75 4.36 3.64 1dwqA1 GLN 216 HB2 -0.39 0.03 0.04 -0.04 2.15 1.79 1dwqA1 GLN 216 HB3 -0.49 -0.02 -0.04 -0.04 2.02 1.42 1dwqA1 GLN 216 HG2 0.38 -0.10 -0.18 -0.04 2.40 2.46 1dwqA1 GLN 216 HG3 0.45 0.15 -0.29 -0.04 2.39 2.65 1dwqA1 GLN 216 HE21 0.41 -0.18 0.16 -0.04 6.97 7.33 1dwqA1 GLN 216 HE22 0.50 0.44 0.16 -0.04 7.69 8.75 1dwqA1 ARG 217 H -0.26 0.61 -0.11 -0.55 8.46 8.15 1dwqA1 ARG 217 HA -0.49 0.00 0.15 -0.75 4.34 3.24 1dwqA1 ARG 217 HB2 -0.07 0.07 0.12 -0.04 1.90 1.98 1dwqA1 ARG 217 HB3 -0.11 -0.01 -0.01 -0.04 1.80 1.63 1dwqA1 ARG 217 HG2 -0.29 -0.04 -0.01 -0.04 1.67 1.29 1dwqA1 ARG 217 HG3 -0.32 0.07 0.10 -0.04 1.67 1.48 1dwqA1 ARG 217 HD2 0.08 -0.01 -0.07 -0.04 3.22 3.18 1dwqA1 ARG 217 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 1dwqA1 TRP 218 H 0.05 0.30 -0.46 -0.55 7.97 7.32 1dwqA1 TRP 218 HA -0.14 -0.01 0.33 -0.75 4.62 4.04 1dwqA1 TRP 218 HB2 -0.08 0.05 0.14 -0.04 3.23 3.30 1dwqA1 TRP 218 HB3 -0.21 0.12 0.18 -0.04 3.23 3.27 1dwqA1 TRP 218 HD1 -0.04 -0.01 0.00 -0.04 7.22 7.14 1dwqA1 TRP 218 HE1 0.01 -0.00 -0.04 -0.04 10.20 10.12 1dwqA1 TRP 218 HE3 -0.55 0.11 -0.07 -0.04 7.59 7.04 1dwqA1 TRP 218 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.35 1dwqA1 TRP 218 HZ3 -0.13 -0.08 -0.05 -0.04 7.13 6.83 1dwqA1 TRP 218 HH2 -0.62 -0.08 -0.14 -0.04 7.19 6.31 1dwqA1 GLN 219 H -0.30 0.61 -0.17 -0.55 8.47 8.07 1dwqA1 GLN 219 HA -0.94 -0.05 0.27 -0.75 4.36 2.88 1dwqA1 GLN 219 HB2 -0.45 0.17 0.17 -0.04 2.15 2.00 1dwqA1 GLN 219 HB3 -0.31 -0.01 0.01 -0.04 2.02 1.67 1dwqA1 GLN 219 HG2 -0.25 -0.09 0.02 -0.04 2.40 2.05 1dwqA1 GLN 219 HG3 -1.02 0.19 -0.01 -0.04 2.39 1.50 1dwqA1 GLN 219 HE21 0.34 0.53 0.09 -0.04 6.97 7.90 1dwqA1 GLN 219 HE22 0.18 0.01 -0.03 -0.04 7.69 7.80 1dwqA1 ILE 220 H -0.59 0.41 -0.18 -0.55 8.25 7.35 1dwqA1 ILE 220 HA -0.50 0.11 0.28 -0.75 4.18 3.31 1dwqA1 ILE 220 HB -0.48 0.09 0.08 -0.04 1.89 1.54 1dwqA1 ILE 220 HG12 -1.02 0.01 -0.03 -0.04 1.49 0.41 1dwqA1 ILE 220 HG13 -1.27 0.04 -0.05 -0.04 1.21 -0.10 1dwqA1 ILE 220 HG23 -0.30 -0.01 -0.13 -0.04 0.93 0.45 1dwqA1 ILE 220 HD13 -0.84 -0.04 -0.15 -0.04 0.88 -0.19 1dwqA1 ALA 221 H -0.38 0.59 -0.13 -0.55 8.40 7.94 1dwqA1 ALA 221 HA -0.21 -0.01 0.39 -0.75 4.34 3.76 1dwqA1 ALA 221 HB3 -0.22 -0.01 0.06 -0.04 1.41 1.21 1dwqA1 ASN 222 H -0.71 0.63 -0.11 -0.55 8.53 7.80 1dwqA1 ASN 222 HA -0.30 -0.03 0.38 -0.75 4.76 4.07 1dwqA1 ASN 222 HB2 -1.39 -0.07 0.03 -0.04 2.88 1.40 1dwqA1 ASN 222 HB3 -1.05 0.11 0.08 -0.04 2.79 1.89 1dwqA1 ASN 222 HD21 -0.00 -0.17 -0.11 -0.04 7.03 6.71 1dwqA1 ASN 222 HD22 -0.33 0.15 -0.14 -0.04 7.74 7.37 1dwqA1 TYR 223 H -0.25 0.46 -0.42 -0.55 8.29 7.52 1dwqA1 TYR 223 HA -0.16 0.03 0.71 -0.75 4.56 4.38 1dwqA1 TYR 223 HB2 -0.16 -0.12 -0.34 -0.04 3.06 2.40 1dwqA1 TYR 223 HB3 -0.22 0.04 0.04 -0.04 2.98 2.80 1dwqA1 TYR 223 HD2 -0.12 -0.01 -0.01 -0.04 7.15 6.97 1dwqA1 TYR 223 HE2 -0.19 -0.06 -0.02 -0.04 6.85 6.54 1dwqA1 LYS 224 H -0.24 0.07 -0.01 -0.55 8.42 7.68 1dwqA1 LYS 224 HA -0.22 0.14 0.40 -0.75 4.32 3.89 1dwqA1 LYS 224 HB2 -0.17 -0.02 0.14 -0.04 1.87 1.78 1dwqA1 LYS 224 HB3 -0.22 -0.07 0.13 -0.04 1.79 1.60 1dwqA1 LYS 224 HG2 -0.14 0.32 -0.10 -0.04 1.46 1.50 1dwqA1 LYS 224 HG3 -0.13 -0.07 0.03 -0.04 1.46 1.25 1dwqA1 LYS 224 HD2 -0.11 -0.07 0.01 -0.04 1.69 1.48 1dwqA1 LYS 224 HD3 -0.12 -0.01 -0.04 -0.04 1.68 1.47 1dwqA1 LYS 224 HE2 -0.07 0.11 -0.02 -0.04 2.99 2.97 1dwqA1 LYS 224 HE3 -0.08 -0.06 -0.01 -0.04 2.99 2.80 1dwqA1 PRO 225 HA -0.11 0.11 0.70 -0.51 4.44 4.63 1dwqA1 PRO 225 HB2 0.06 0.04 0.05 -0.04 2.28 2.39 1dwqA1 PRO 225 HB3 0.01 -0.02 0.03 -0.04 2.02 2.01 1dwqA1 PRO 225 HG2 -0.09 -0.05 -0.08 -0.04 2.03 1.77 1dwqA1 PRO 225 HG3 -0.20 -0.07 0.04 -0.04 2.03 1.75 1dwqA1 PRO 225 HD2 -0.21 0.03 0.21 -0.04 3.68 3.66 1dwqA1 PRO 225 HD3 -0.26 0.31 0.16 -0.04 3.65 3.81 1dwqA1 ASP 226 H 0.00 0.44 0.40 -0.55 8.40 8.69 1dwqA1 ASP 226 HA -0.02 0.09 0.49 -0.75 4.63 4.43 1dwqA1 ASP 226 HB2 0.04 -0.00 0.25 -0.04 2.71 2.96 1dwqA1 ASP 226 HB3 0.12 -0.02 0.09 -0.04 2.70 2.85 1dwqA1 LYS 227 H 0.10 0.33 0.14 -0.55 8.42 8.43 1dwqA1 LYS 227 HA -0.02 0.15 0.65 -0.75 4.32 4.34 1dwqA1 LYS 227 HB2 0.20 0.01 -0.21 -0.04 1.87 1.83 1dwqA1 LYS 227 HB3 0.18 -0.12 -0.10 -0.04 1.79 1.72 1dwqA1 LYS 227 HG2 -0.01 0.09 0.03 -0.04 1.46 1.53 1dwqA1 LYS 227 HG3 0.07 -0.03 -0.08 -0.04 1.46 1.38 1dwqA1 LYS 227 HD2 -1.01 -0.04 -0.15 -0.04 1.69 0.44 1dwqA1 LYS 227 HD3 -0.26 -0.10 0.14 -0.04 1.68 1.42 1dwqA1 LYS 227 HE2 -0.16 0.03 0.04 -0.04 2.99 2.86 1dwqA1 LYS 227 HE3 -0.30 -0.03 -0.01 -0.04 2.99 2.60 1dwqA1 VAL 228 H -0.09 0.29 0.17 -0.55 8.24 8.05 1dwqA1 VAL 228 HA 0.24 0.22 1.01 -0.75 4.13 4.84 1dwqA1 VAL 228 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 1dwqA1 VAL 228 HG13 0.28 -0.02 -0.13 -0.04 0.97 1.05 1dwqA1 VAL 228 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 1dwqA1 TYR 229 H 0.43 0.80 0.33 -0.55 8.29 9.30 1dwqA1 TYR 229 HA 0.09 0.15 0.84 -0.75 4.56 4.89 1dwqA1 TYR 229 HB2 0.10 -0.06 0.10 -0.04 3.06 3.16 1dwqA1 TYR 229 HB3 0.04 -0.01 -0.06 -0.04 2.98 2.90 1dwqA1 TYR 229 HD2 0.07 -0.02 -0.18 -0.04 7.15 6.98 1dwqA1 TYR 229 HE2 0.03 0.01 -0.10 -0.04 6.85 6.75 1dwqA1 GLN 230 H 0.10 0.21 0.11 -0.55 8.47 8.35 1dwqA1 GLN 230 HA -0.34 0.24 0.90 -0.75 4.36 4.40 1dwqA1 GLN 230 HB2 0.07 0.01 -0.05 -0.04 2.15 2.14 1dwqA1 GLN 230 HB3 -0.08 -0.01 0.06 -0.04 2.02 1.96 1dwqA1 GLN 230 HG2 -0.49 0.02 -0.21 -0.04 2.40 1.67 1dwqA1 GLN 230 HG3 -1.53 -0.03 -0.13 -0.04 2.39 0.67 1dwqA1 GLN 230 HE21 -0.11 0.04 -0.04 -0.04 6.97 6.82 1dwqA1 GLN 230 HE22 -0.36 -0.10 -0.05 -0.04 7.69 7.14 1dwqA1 VAL 231 H -0.27 0.65 0.41 -0.55 8.24 8.48 1dwqA1 VAL 231 HA -0.06 0.11 0.73 -0.75 4.13 4.15 1dwqA1 VAL 231 HB -0.14 -0.03 0.02 -0.04 2.12 1.93 1dwqA1 VAL 231 HG13 -0.06 0.03 -0.17 -0.04 0.97 0.72 1dwqA1 VAL 231 HG23 -0.05 -0.00 -0.16 -0.04 0.95 0.69 1dwqA1 GLN 232 H -0.06 0.16 0.14 -0.55 8.47 8.16 1dwqA1 GLN 232 HA -0.12 -0.01 0.65 -0.75 4.36 4.13 1dwqA1 GLN 232 HB2 -0.04 0.02 0.17 -0.04 2.15 2.26 1dwqA1 GLN 232 HB3 -0.04 0.01 0.06 -0.04 2.02 2.02 1dwqA1 GLN 232 HG2 -0.03 0.03 0.03 -0.04 2.40 2.39 1dwqA1 GLN 232 HG3 -0.05 -0.01 0.06 -0.04 2.39 2.35 1dwqA1 GLN 232 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.85 1dwqA1 GLN 232 HE22 -0.05 0.00 0.02 -0.04 7.69 7.62 1dwqA1 GLY 233 H -0.09 0.06 0.19 -0.55 8.43 8.04 1dwqA1 GLY 233 HA2 -0.05 0.05 0.27 -0.51 4.01 3.77 1dwqA1 GLY 233 HA3 -0.04 0.05 0.24 -0.51 4.01 3.75 1dwqA1 GLY 234 H -0.03 0.11 0.12 -0.55 8.43 8.08 1dwqA1 GLY 234 HA2 -0.03 0.05 0.22 -0.51 4.01 3.74 1dwqA1 GLY 234 HA3 -0.05 0.03 0.23 -0.51 4.01 3.71 1dwqA1 ASP 235 H -0.05 0.21 -0.00 -0.55 8.40 8.01 1dwqA1 ASP 235 HA -0.01 0.34 0.42 -0.75 4.63 4.62 1dwqA1 ASP 235 HB2 -0.01 -0.04 0.10 -0.04 2.71 2.71 1dwqA1 ASP 235 HB3 -0.01 0.16 -0.18 -0.04 2.70 2.64 1dwqA1 HIS 236 H 0.02 0.25 0.18 -0.55 8.41 8.32 1dwqA1 HIS 236 HA -0.11 0.05 0.37 -0.75 4.63 4.18 1dwqA1 HIS 236 HB2 -0.14 -0.02 0.30 -0.04 3.26 3.37 1dwqA1 HIS 236 HB3 -0.24 0.25 0.31 -0.04 3.20 3.49 1dwqA1 HIS 236 HD2 -0.32 -0.01 -0.00 -0.04 6.97 6.59 1dwqA1 HIS 236 HE1 -1.22 0.18 0.19 -0.04 7.75 6.85 1dwqA1 LYS 237 H -0.18 0.22 -0.14 -0.55 8.42 7.77 1dwqA1 LYS 237 HA -0.33 0.17 0.71 -0.75 4.32 4.12 1dwqA1 LYS 237 HB2 -0.28 -0.01 0.17 -0.04 1.87 1.71 1dwqA1 LYS 237 HB3 -0.29 -0.06 0.13 -0.04 1.79 1.53 1dwqA1 LYS 237 HG2 -0.64 0.18 -0.04 -0.04 1.46 0.91 1dwqA1 LYS 237 HG3 -1.36 0.02 -0.06 -0.04 1.46 0.02 1dwqA1 LYS 237 HD2 -0.53 -0.03 -0.00 -0.04 1.69 1.09 1dwqA1 LYS 237 HD3 -0.56 0.05 -0.09 -0.04 1.68 1.04 1dwqA1 LYS 237 HE2 -0.49 -0.00 -0.07 -0.04 2.99 2.39 1dwqA1 LYS 237 HE3 -0.39 0.01 -0.04 -0.04 2.99 2.53 1dwqA1 LEU 238 H -0.13 0.56 -0.09 -0.55 8.37 8.16 1dwqA1 LEU 238 HA -0.07 -0.02 0.44 -0.75 4.35 3.94 1dwqA1 LEU 238 HB2 -0.33 0.06 -0.00 -0.04 1.64 1.33 1dwqA1 LEU 238 HB3 -0.11 -0.00 -0.05 -0.04 1.64 1.44 1dwqA1 LEU 238 HG -0.16 0.25 -0.02 -0.04 1.64 1.67 1dwqA1 LEU 238 HD13 -0.24 0.00 -0.19 -0.04 0.93 0.46 1dwqA1 LEU 238 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.64 1dwqA1 GLN 239 H 0.01 0.14 -0.32 -0.55 8.47 7.75 1dwqA1 GLN 239 HA 0.08 0.15 0.35 -0.75 4.36 4.18 1dwqA1 GLN 239 HB2 0.11 -0.03 0.07 -0.04 2.15 2.25 1dwqA1 GLN 239 HB3 0.01 0.04 -0.03 -0.04 2.02 1.99 1dwqA1 GLN 239 HG2 -0.27 0.09 -0.30 -0.04 2.40 1.87 1dwqA1 GLN 239 HG3 -0.64 0.02 -0.19 -0.04 2.39 1.54 1dwqA1 GLN 239 HE21 -0.89 0.02 -0.02 -0.04 6.97 6.05 1dwqA1 GLN 239 HE22 -2.17 0.02 -0.12 -0.04 7.69 5.38 1dwqA1 LEU 240 H -0.07 0.20 -0.46 -0.55 8.37 7.49 1dwqA1 LEU 240 HA -0.04 0.20 0.89 -0.75 4.35 4.64 1dwqA1 LEU 240 HB2 -0.00 0.05 0.11 -0.04 1.64 1.76 1dwqA1 LEU 240 HB3 0.05 -0.03 0.05 -0.04 1.64 1.67 1dwqA1 LEU 240 HG -0.09 -0.08 -0.09 -0.04 1.64 1.34 1dwqA1 LEU 240 HD13 0.23 -0.01 0.00 -0.04 0.93 1.11 1dwqA1 LEU 240 HD23 0.02 0.03 0.05 -0.04 0.89 0.94 1dwqA1 THR 241 H -0.04 0.54 0.18 -0.55 8.28 8.41 1dwqA1 THR 241 HA 0.00 0.19 0.57 -0.75 4.39 4.39 1dwqA1 THR 241 HB -0.02 0.02 0.01 -0.04 4.32 4.29 1dwqA1 THR 241 HG23 0.00 0.01 -0.22 -0.04 1.22 0.98 1dwqA1 LYS 242 H -0.02 0.46 -0.08 -0.55 8.42 8.23 1dwqA1 LYS 242 HA -0.02 0.19 0.71 -0.75 4.32 4.45 1dwqA1 LYS 242 HB2 -0.04 0.04 0.10 -0.04 1.87 1.93 1dwqA1 LYS 242 HB3 -0.03 -0.11 0.16 -0.04 1.79 1.77 1dwqA1 LYS 242 HG2 -0.04 -0.15 -0.41 -0.04 1.46 0.82 1dwqA1 LYS 242 HG3 -0.06 0.08 -0.18 -0.04 1.46 1.26 1dwqA1 LYS 242 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 1dwqA1 LYS 242 HD3 -0.02 0.15 0.15 -0.04 1.68 1.91 1dwqA1 LYS 242 HE2 -0.03 -0.11 -0.06 -0.04 2.99 2.74 1dwqA1 LYS 242 HE3 -0.04 0.27 -0.08 -0.04 2.99 3.09 1dwqA1 THR 243 H -0.01 0.28 -0.36 -0.55 8.28 7.64 1dwqA1 THR 243 HA 0.01 0.03 0.12 -0.75 4.39 3.79 1dwqA1 THR 243 HB -0.01 -0.00 0.02 -0.04 4.32 4.28 1dwqA1 THR 243 HG23 -0.01 0.00 -0.21 -0.04 1.22 0.96 1dwqA1 GLU 244 H -0.00 0.12 -0.21 -0.55 8.60 7.96 1dwqA1 GLU 244 HA 0.00 0.12 0.10 -0.75 4.29 3.76 1dwqA1 GLU 244 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.08 1dwqA1 GLU 244 HB3 -0.00 0.06 -0.01 -0.04 1.99 2.00 1dwqA1 GLU 244 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.24 1dwqA1 GLU 244 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.34 1dwqA1 GLU 245 H -0.00 0.14 -0.25 -0.55 8.60 7.94 1dwqA1 GLU 245 HA 0.05 0.07 0.34 -0.75 4.29 4.00 1dwqA1 GLU 245 HB2 0.00 -0.02 0.09 -0.04 2.09 2.11 1dwqA1 GLU 245 HB3 -0.01 0.09 0.13 -0.04 1.99 2.16 1dwqA1 GLU 245 HG2 -0.01 -0.00 -0.13 -0.04 2.34 2.15 1dwqA1 GLU 245 HG3 0.04 0.00 0.04 -0.04 2.34 2.38 1dwqA1 VAL 246 H -0.01 0.61 -0.08 -0.55 8.24 8.21 1dwqA1 VAL 246 HA -0.06 0.01 0.28 -0.75 4.13 3.61 1dwqA1 VAL 246 HB 0.02 0.12 -0.02 -0.04 2.12 2.20 1dwqA1 VAL 246 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.80 1dwqA1 VAL 246 HG23 -0.00 0.00 -0.18 -0.04 0.95 0.73 1dwqA1 ALA 247 H -0.02 0.54 -0.23 -0.55 8.40 8.14 1dwqA1 ALA 247 HA -0.14 -0.03 0.29 -0.75 4.34 3.71 1dwqA1 ALA 247 HB3 -0.01 0.05 0.02 -0.04 1.41 1.43 1dwqA1 HIS 248 H 0.08 0.49 -0.16 -0.55 8.41 8.27 1dwqA1 HIS 248 HA -0.01 0.05 0.51 -0.75 4.63 4.42 1dwqA1 HIS 248 HB2 -0.01 0.01 0.10 -0.04 3.26 3.32 1dwqA1 HIS 248 HB3 -0.03 0.08 0.18 -0.04 3.20 3.38 1dwqA1 HIS 248 HD2 0.01 0.01 0.07 -0.04 6.97 7.02 1dwqA1 HIS 248 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 1dwqA1 ILE 249 H -0.13 0.59 -0.02 -0.55 8.25 8.13 1dwqA1 ILE 249 HA -0.52 0.03 0.43 -0.75 4.18 3.37 1dwqA1 ILE 249 HB -0.26 0.13 0.12 -0.04 1.89 1.85 1dwqA1 ILE 249 HG12 -0.47 -0.01 -0.02 -0.04 1.49 0.95 1dwqA1 ILE 249 HG13 -0.18 0.11 0.02 -0.04 1.21 1.12 1dwqA1 ILE 249 HG23 -0.99 -0.02 -0.22 -0.04 0.93 -0.34 1dwqA1 ILE 249 HD13 -0.09 -0.03 -0.16 -0.04 0.88 0.55 1dwqA1 LEU 250 H -0.18 0.59 -0.22 -0.55 8.37 8.01 1dwqA1 LEU 250 HA -0.08 -0.01 0.32 -0.75 4.35 3.83 1dwqA1 LEU 250 HB2 -0.34 0.13 0.09 -0.04 1.64 1.47 1dwqA1 LEU 250 HB3 -0.73 -0.03 -0.06 -0.04 1.64 0.77 1dwqA1 LEU 250 HG -0.19 0.07 -0.09 -0.04 1.64 1.39 1dwqA1 LEU 250 HD13 -0.51 -0.03 -0.17 -0.04 0.93 0.19 1dwqA1 LEU 250 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.59 1dwqA1 GLN 251 H -0.04 0.47 -0.21 -0.55 8.47 8.14 1dwqA1 GLN 251 HA 0.17 0.04 0.51 -0.75 4.36 4.33 1dwqA1 GLN 251 HB2 0.19 0.02 0.15 -0.04 2.15 2.48 1dwqA1 GLN 251 HB3 0.08 0.19 0.22 -0.04 2.02 2.47 1dwqA1 GLN 251 HG2 0.17 -0.03 0.02 -0.04 2.40 2.52 1dwqA1 GLN 251 HG3 0.11 -0.03 -0.18 -0.04 2.39 2.25 1dwqA1 GLN 251 HE21 0.21 0.38 0.16 -0.04 6.97 7.68 1dwqA1 GLN 251 HE22 0.15 -0.17 0.15 -0.04 7.69 7.77 1dwqA1 GLU 252 H -0.12 0.43 -0.26 -0.55 8.60 8.10 1dwqA1 GLU 252 HA -0.01 0.03 0.43 -0.75 4.29 3.98 1dwqA1 GLU 252 HB2 -0.15 0.18 0.19 -0.04 2.09 2.27 1dwqA1 GLU 252 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 1dwqA1 GLU 252 HG2 -0.06 -0.03 0.04 -0.04 2.34 2.25 1dwqA1 GLU 252 HG3 -0.37 0.19 0.08 -0.04 2.34 2.20 1dwqA1 VAL 253 H -0.01 0.42 -0.20 -0.55 8.24 7.90 1dwqA1 VAL 253 HA 0.09 0.04 0.39 -0.75 4.13 3.90 1dwqA1 VAL 253 HB 0.17 0.13 0.03 -0.04 2.12 2.40 1dwqA1 VAL 253 HG13 0.29 -0.02 -0.23 -0.04 0.97 0.97 1dwqA1 VAL 253 HG23 0.08 0.06 -0.11 -0.04 0.95 0.94 1dwqA1 ALA 254 H 0.11 0.47 -0.30 -0.55 8.40 8.14 1dwqA1 ALA 254 HA -0.02 -0.05 0.30 -0.75 4.34 3.82 1dwqA1 ALA 254 HB3 0.10 0.04 0.01 -0.04 1.41 1.52 1dwqA1 ASP 255 H 0.04 0.61 -0.04 -0.55 8.40 8.47 1dwqA1 ASP 255 HA 0.01 -0.04 0.18 -0.75 4.63 4.03 1dwqA1 ASP 255 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 1dwqA1 ASP 255 HB3 -0.00 -0.01 -0.02 -0.04 2.70 2.62 1dwqA1 ALA 256 H -0.11 0.46 -0.29 -0.55 8.40 7.92 1dwqA1 ALA 256 HA -0.19 0.04 0.57 -0.75 4.34 4.01 1dwqA1 ALA 256 HB3 -0.57 -0.03 0.05 -0.04 1.41 0.82 1dwqA1 TYR 257 H -0.05 0.42 -0.11 -0.55 8.29 8.00 1dwqA1 TYR 257 HA 0.01 0.23 0.99 -0.75 4.56 5.03 1dwqA1 TYR 257 HB2 0.00 -0.02 -0.19 -0.04 3.06 2.81 1dwqA1 TYR 257 HB3 0.00 0.08 -0.09 -0.04 2.98 2.93 1dwqA1 TYR 257 HD2 0.04 0.04 -0.08 -0.04 7.15 7.10 1dwqA1 TYR 257 HE2 0.06 -0.05 -0.09 -0.04 6.85 6.73 1dwqA1 ALA 258 H 0.03 0.65 0.03 -0.55 8.40 8.57 1dwqA1 ALA 258 HA 0.01 0.18 0.55 -0.75 4.34 4.33 1dwqA1 ALA 258 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.28