============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 9 1.040 41.365 9.338 163.020 -99.200 -91.000 TRP6 9 1.020 43.460 8.998 161.968 -99.200 -91.000 PHE 19 1.000 50.143 24.847 188.177 -99.200 -91.000 PHE 23 1.000 34.217 21.000 190.448 -99.200 -91.000 TRP 45 1.040 50.973 9.371 163.495 -99.200 -91.000 TRP6 45 1.020 48.662 8.849 163.497 -99.200 -91.000 TRP 49 1.040 38.895 26.466 165.925 -99.200 -91.000 TRP6 49 1.020 37.369 27.862 164.770 -99.200 -91.000 PHE 69 1.000 62.462 13.125 152.536 -99.200 -91.000 PHE 74 1.000 51.001 20.673 151.607 -99.200 -91.000 HIS 75 0.900 53.909 24.738 153.168 -99.200 -91.000 HIS 79 0.900 50.707 31.766 148.146 -99.200 -91.000 PHE 82 1.000 42.501 35.395 147.846 -99.200 -91.000 PHE 83 1.000 39.571 31.667 147.391 -99.200 -91.000 TYR 84 0.840 38.938 26.747 152.829 -99.200 -91.000 TYR 86 0.840 44.475 31.001 163.598 -99.200 -91.000 TYR 89 0.840 48.162 31.524 156.514 -99.200 -91.000 TRP 100 1.040 58.916 19.850 158.324 -99.200 -91.000 TRP6 100 1.020 61.264 20.056 158.085 -99.200 -91.000 HIS 147 0.900 46.146 31.304 190.308 -99.200 -91.000 PHE 157 1.000 54.097 27.349 185.017 -99.200 -91.000 TRP 195 1.040 43.476 47.108 177.187 -99.200 -91.000 TRP6 195 1.020 45.679 47.185 178.047 -99.200 -91.000 TYR 214 0.840 56.210 39.263 175.366 -99.200 -91.000 PHE 243 1.000 57.454 34.724 156.467 -99.200 -91.000 PHE 246 1.000 59.468 40.824 159.380 -99.200 -91.000 HIS 258 0.900 53.999 35.188 171.471 -99.200 -91.000 TYR 262 0.840 50.644 23.557 165.204 -99.200 -91.000 TRP 264 1.040 53.342 33.092 161.578 -99.200 -91.000 TRP6 264 1.020 54.321 34.848 160.317 -99.200 -91.000 HIS 276 0.900 61.844 36.871 157.058 -99.200 -91.000 PHE 280 1.000 63.879 44.246 159.002 -99.200 -91.000 HIS 286 0.900 48.962 32.073 170.146 -99.200 -91.000 HIS 298 0.900 54.343 25.509 168.328 -99.200 -91.000 TYR 315 0.840 52.212 18.658 177.126 -99.200 -91.000 TYR 316 0.840 49.914 25.597 182.360 -99.200 -91.000 HIS 318 0.900 49.596 16.129 179.813 -99.200 -91.000 HIS 327 0.900 61.218 15.370 182.059 -99.200 -91.000 HIS 352 0.900 37.593 6.974 174.679 -99.200 -91.000 TYR 353 0.840 40.380 10.577 174.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqhB1 LEU 3 HA 0.03 -0.12 0.21 -0.75 4.35 3.72 2oqhB1 LEU 3 HB2 0.10 0.04 0.05 -0.04 1.64 1.79 2oqhB1 LEU 3 HB3 0.16 -0.05 0.06 -0.04 1.64 1.77 2oqhB1 LEU 3 HG 0.03 0.01 -0.20 -0.04 1.64 1.43 2oqhB1 LEU 3 HD13 0.03 -0.03 0.03 -0.04 0.93 0.91 2oqhB1 LEU 3 HD23 0.10 0.01 -0.02 -0.04 0.89 0.93 2oqhB1 LYS 4 H 0.00 0.01 0.16 -0.55 8.42 8.03 2oqhB1 LYS 4 HA -0.00 0.32 0.71 -0.75 4.32 4.59 2oqhB1 LYS 4 HB2 -0.01 -0.12 -0.02 -0.04 1.87 1.67 2oqhB1 LYS 4 HB3 -0.01 0.05 -0.09 -0.04 1.79 1.69 2oqhB1 LYS 4 HG2 0.00 0.15 -0.22 -0.04 1.46 1.35 2oqhB1 LYS 4 HG3 0.00 -0.09 -0.39 -0.04 1.46 0.94 2oqhB1 LYS 4 HD2 -0.00 -0.09 -0.03 -0.04 1.69 1.52 2oqhB1 LYS 4 HD3 -0.00 0.06 0.03 -0.04 1.68 1.73 2oqhB1 LYS 4 HE2 -0.00 0.07 0.00 -0.04 2.99 3.02 2oqhB1 LYS 4 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 2oqhB1 ILE 5 H -0.04 0.78 0.22 -0.55 8.25 8.67 2oqhB1 ILE 5 HA -0.06 0.07 0.70 -0.75 4.18 4.14 2oqhB1 ILE 5 HB -0.06 0.22 0.15 -0.04 1.89 2.16 2oqhB1 ILE 5 HG12 -0.11 -0.08 -0.11 -0.04 1.49 1.15 2oqhB1 ILE 5 HG13 -0.09 0.09 -0.05 -0.04 1.21 1.13 2oqhB1 ILE 5 HG23 -0.09 -0.02 -0.26 -0.04 0.93 0.52 2oqhB1 ILE 5 HD13 -0.15 0.00 -0.13 -0.04 0.88 0.55 2oqhB1 THR 6 H -0.05 0.70 0.46 -0.55 8.28 8.85 2oqhB1 THR 6 HA -0.03 0.15 0.86 -0.75 4.39 4.62 2oqhB1 THR 6 HB -0.03 -0.02 -0.05 -0.04 4.32 4.19 2oqhB1 THR 6 HG23 -0.02 0.00 -0.17 -0.04 1.22 0.99 2oqhB1 ASP 7 H -0.07 0.33 0.29 -0.55 8.40 8.40 2oqhB1 ASP 7 HA -0.07 0.23 0.82 -0.75 4.63 4.86 2oqhB1 ASP 7 HB2 -0.07 -0.09 0.01 -0.04 2.71 2.53 2oqhB1 ASP 7 HB3 -0.08 0.01 -0.03 -0.04 2.70 2.56 2oqhB1 VAL 8 H -0.10 0.27 0.07 -0.55 8.24 7.93 2oqhB1 VAL 8 HA -0.13 0.24 0.94 -0.75 4.13 4.43 2oqhB1 VAL 8 HB -0.09 0.01 0.14 -0.04 2.12 2.14 2oqhB1 VAL 8 HG13 -0.09 0.01 -0.13 -0.04 0.97 0.72 2oqhB1 VAL 8 HG23 -0.09 -0.00 -0.20 -0.04 0.95 0.61 2oqhB1 ASP 9 H -0.19 0.59 0.27 -0.55 8.40 8.53 2oqhB1 ASP 9 HA -0.34 0.20 1.03 -0.75 4.63 4.76 2oqhB1 ASP 9 HB2 -0.43 -0.04 0.08 -0.04 2.71 2.27 2oqhB1 ASP 9 HB3 -0.83 0.03 0.02 -0.04 2.70 1.88 2oqhB1 VAL 10 H -0.50 0.20 0.20 -0.55 8.24 7.60 2oqhB1 VAL 10 HA -0.09 0.35 1.23 -0.75 4.13 4.87 2oqhB1 VAL 10 HB -0.15 -0.02 0.02 -0.04 2.12 1.93 2oqhB1 VAL 10 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2oqhB1 VAL 10 HG23 -0.09 0.02 -0.26 -0.04 0.95 0.58 2oqhB1 TRP 11 H 0.33 0.67 0.42 -0.55 7.97 8.85 2oqhB1 TRP 11 HA 0.05 0.19 0.91 -0.75 4.62 5.01 2oqhB1 TRP 11 HB2 0.12 -0.05 0.03 -0.04 3.23 3.28 2oqhB1 TRP 11 HB3 0.08 0.02 -0.04 -0.04 3.23 3.25 2oqhB1 TRP 11 HD1 0.07 0.01 -0.02 -0.04 7.22 7.24 2oqhB1 TRP 11 HE1 0.08 -0.01 -0.08 -0.04 10.20 10.15 2oqhB1 TRP 11 HE3 0.19 0.15 -0.26 -0.04 7.59 7.64 2oqhB1 TRP 11 HZ2 0.12 0.00 -0.09 -0.04 7.44 7.43 2oqhB1 TRP 11 HZ3 -0.06 -0.00 -0.20 -0.04 7.13 6.83 2oqhB1 TRP 11 HH2 0.02 -0.00 -0.11 -0.04 7.19 7.06 2oqhB1 VAL 12 H 0.23 0.29 0.20 -0.55 8.24 8.41 2oqhB1 VAL 12 HA 0.13 0.30 1.05 -0.75 4.13 4.86 2oqhB1 VAL 12 HB 0.08 0.02 0.13 -0.04 2.12 2.31 2oqhB1 VAL 12 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.90 2oqhB1 VAL 12 HG23 0.07 -0.00 -0.22 -0.04 0.95 0.76 2oqhB1 VAL 13 H 0.09 0.70 0.35 -0.55 8.24 8.84 2oqhB1 VAL 13 HA 0.10 0.30 1.05 -0.75 4.13 4.82 2oqhB1 VAL 13 HB 0.11 0.03 -0.17 -0.04 2.12 2.05 2oqhB1 VAL 13 HG13 0.12 -0.02 -0.36 -0.04 0.97 0.67 2oqhB1 VAL 13 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 2oqhB1 ASN 14 H 0.09 0.49 0.25 -0.55 8.53 8.82 2oqhB1 ASN 14 HA -0.01 0.20 0.87 -0.75 4.76 5.07 2oqhB1 ASN 14 HB2 0.05 -0.05 0.05 -0.04 2.88 2.90 2oqhB1 ASN 14 HB3 0.01 0.03 -0.10 -0.04 2.79 2.70 2oqhB1 ASN 14 HD21 -0.01 0.54 -0.06 -0.04 7.03 7.46 2oqhB1 ASN 14 HD22 0.01 -0.02 -0.18 -0.04 7.74 7.51 2oqhB1 LEU 15 H -0.07 0.75 0.34 -0.55 8.37 8.83 2oqhB1 LEU 15 HA -0.41 0.19 0.97 -0.75 4.35 4.35 2oqhB1 LEU 15 HB2 -0.13 0.00 0.04 -0.04 1.64 1.51 2oqhB1 LEU 15 HB3 -0.23 0.15 0.04 -0.04 1.64 1.57 2oqhB1 LEU 15 HG -0.22 -0.07 -0.49 -0.04 1.64 0.81 2oqhB1 LEU 15 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.67 2oqhB1 LEU 15 HD23 -0.80 0.04 -0.04 -0.04 0.89 0.05 2oqhB1 PRO 16 HA -0.06 0.15 0.78 -0.51 4.44 4.80 2oqhB1 PRO 16 HB2 -0.04 0.07 0.01 -0.04 2.28 2.27 2oqhB1 PRO 16 HB3 -0.01 0.01 0.10 -0.04 2.02 2.07 2oqhB1 PRO 16 HG2 -0.09 -0.02 0.22 -0.04 2.03 2.10 2oqhB1 PRO 16 HG3 -0.02 -0.02 0.14 -0.04 2.03 2.09 2oqhB1 PRO 16 HD2 -0.40 0.15 0.27 -0.04 3.68 3.66 2oqhB1 PRO 16 HD3 -0.21 0.13 0.19 -0.04 3.65 3.72 2oqhB1 LEU 17 H -0.06 0.64 0.40 -0.55 8.37 8.80 2oqhB1 LEU 17 HA -0.09 0.31 0.86 -0.75 4.35 4.68 2oqhB1 LEU 17 HB2 -0.06 -0.04 -0.08 -0.04 1.64 1.41 2oqhB1 LEU 17 HB3 -0.08 0.00 -0.11 -0.04 1.64 1.41 2oqhB1 LEU 17 HG -0.06 -0.08 -0.28 -0.04 1.64 1.18 2oqhB1 LEU 17 HD13 -0.05 -0.00 -0.22 -0.04 0.93 0.62 2oqhB1 LEU 17 HD23 -0.07 0.03 -0.22 -0.04 0.89 0.59 2oqhB1 VAL 18 H -0.11 0.97 0.19 -0.55 8.24 8.74 2oqhB1 VAL 18 HA -0.08 0.09 0.86 -0.75 4.13 4.25 2oqhB1 VAL 18 HB -0.11 0.10 -0.03 -0.04 2.12 2.04 2oqhB1 VAL 18 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.65 2oqhB1 VAL 18 HG23 -0.06 -0.03 -0.24 -0.04 0.95 0.58 2oqhB1 ASN 19 H -0.06 0.14 0.08 -0.55 8.53 8.14 2oqhB1 ASN 19 HA 0.02 0.22 0.69 -0.75 4.76 4.94 2oqhB1 ASN 19 HB2 0.02 0.02 0.02 -0.04 2.88 2.89 2oqhB1 ASN 19 HB3 -0.00 -0.01 0.16 -0.04 2.79 2.89 2oqhB1 ASN 19 HD21 0.20 0.09 -0.20 -0.04 7.03 7.08 2oqhB1 ASN 19 HD22 0.06 -0.00 -0.07 -0.04 7.74 7.69 2oqhB1 PRO 20 HA -0.19 0.08 0.52 -0.51 4.44 4.34 2oqhB1 PRO 20 HB2 -0.59 0.01 0.11 -0.04 2.28 1.77 2oqhB1 PRO 20 HB3 -0.28 0.04 0.10 -0.04 2.02 1.84 2oqhB1 PRO 20 HG2 -1.42 -0.03 0.01 -0.04 2.03 0.55 2oqhB1 PRO 20 HG3 -0.29 0.16 0.14 -0.04 2.03 2.00 2oqhB1 PRO 20 HD2 0.11 -0.03 0.24 -0.04 3.68 3.95 2oqhB1 PRO 20 HD3 -0.09 0.49 0.38 -0.04 3.65 4.39 2oqhB1 PHE 21 H 0.02 0.02 -0.45 -0.55 8.34 7.38 2oqhB1 PHE 21 HA 0.04 0.29 0.90 -0.75 4.62 5.09 2oqhB1 PHE 21 HB2 0.10 -0.04 0.03 -0.04 3.15 3.20 2oqhB1 PHE 21 HB3 -0.02 0.02 0.13 -0.04 3.06 3.15 2oqhB1 PHE 21 HD2 0.06 0.01 -0.05 -0.04 7.28 7.25 2oqhB1 PHE 21 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 2oqhB1 PHE 21 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 2oqhB1 THR 22 H 0.07 0.20 -0.23 -0.55 8.28 7.77 2oqhB1 THR 22 HA 0.14 0.06 0.51 -0.75 4.39 4.34 2oqhB1 THR 22 HB 0.02 0.10 0.11 -0.04 4.32 4.50 2oqhB1 THR 22 HG23 0.00 0.04 0.06 -0.04 1.22 1.28 2oqhB1 SER 23 H 0.07 0.13 0.23 -0.55 8.46 8.34 2oqhB1 SER 23 HA 0.09 0.20 0.87 -0.75 4.49 4.90 2oqhB1 SER 23 HB2 0.07 -0.05 0.16 -0.04 3.95 4.09 2oqhB1 SER 23 HB3 0.16 0.05 0.07 -0.04 3.93 4.17 2oqhB1 SER 24 H 0.04 0.18 0.09 -0.55 8.46 8.22 2oqhB1 SER 24 HA 0.07 0.11 0.60 -0.75 4.49 4.52 2oqhB1 SER 24 HB2 0.06 -0.04 0.07 -0.04 3.95 4.00 2oqhB1 SER 24 HB3 0.04 0.10 -0.07 -0.04 3.93 3.95 2oqhB1 PHE 25 H 0.19 0.09 0.10 -0.55 8.34 8.17 2oqhB1 PHE 25 HA 0.00 0.04 0.34 -0.75 4.62 4.25 2oqhB1 PHE 25 HB2 0.00 0.00 0.09 -0.04 3.15 3.21 2oqhB1 PHE 25 HB3 0.00 -0.03 0.08 -0.04 3.06 3.07 2oqhB1 PHE 25 HD2 -0.00 -0.02 -0.07 -0.04 7.28 7.15 2oqhB1 PHE 25 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.25 2oqhB1 PHE 25 HZ -0.00 -0.07 -0.03 -0.04 7.32 7.18 2oqhB1 GLU 26 H -0.62 0.18 0.19 -0.55 8.60 7.81 2oqhB1 GLU 26 HA -0.34 0.11 0.87 -0.75 4.29 4.18 2oqhB1 GLU 26 HB2 -0.20 0.05 0.05 -0.04 2.09 1.95 2oqhB1 GLU 26 HB3 -0.16 0.05 0.06 -0.04 1.99 1.90 2oqhB1 GLU 26 HG2 -0.20 -0.04 0.18 -0.04 2.34 2.23 2oqhB1 GLU 26 HG3 -0.29 0.01 0.09 -0.04 2.34 2.10 2oqhB1 THR 27 H -0.32 0.11 0.11 -0.55 8.28 7.63 2oqhB1 THR 27 HA -0.32 0.00 0.41 -0.75 4.39 3.72 2oqhB1 THR 27 HB -0.03 0.05 0.07 -0.04 4.32 4.37 2oqhB1 THR 27 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 2oqhB1 LYS 28 H 0.00 0.03 0.18 -0.55 8.42 8.07 2oqhB1 LYS 28 HA -0.05 0.09 0.48 -0.75 4.32 4.09 2oqhB1 LYS 28 HB2 0.04 -0.01 0.16 -0.04 1.87 2.02 2oqhB1 LYS 28 HB3 0.02 -0.04 0.14 -0.04 1.79 1.87 2oqhB1 LYS 28 HG2 0.01 -0.01 -0.20 -0.04 1.46 1.22 2oqhB1 LYS 28 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 2oqhB1 LYS 28 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 2oqhB1 LYS 28 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 2oqhB1 LYS 28 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2oqhB1 LYS 28 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 2oqhB1 THR 29 H -0.05 0.30 0.33 -0.55 8.28 8.31 2oqhB1 THR 29 HA -0.03 0.09 0.63 -0.75 4.39 4.33 2oqhB1 THR 29 HB -0.06 0.10 -0.32 -0.04 4.32 4.01 2oqhB1 THR 29 HG23 -0.06 0.00 -0.11 -0.04 1.22 1.01 2oqhB1 GLY 30 H -0.04 0.28 0.20 -0.55 8.43 8.33 2oqhB1 GLY 30 HA2 -0.05 0.03 0.66 -0.51 4.01 4.14 2oqhB1 GLY 30 HA3 -0.04 0.05 0.33 -0.51 4.01 3.83 2oqhB1 GLU 31 H -0.05 0.66 0.36 -0.55 8.60 9.02 2oqhB1 GLU 31 HA -0.04 0.11 0.72 -0.75 4.29 4.32 2oqhB1 GLU 31 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 2oqhB1 GLU 31 HB3 -0.03 0.04 -0.22 -0.04 1.99 1.73 2oqhB1 GLU 31 HG2 -0.05 -0.00 -0.07 -0.04 2.34 2.18 2oqhB1 GLU 31 HG3 -0.02 -0.02 -0.40 -0.04 2.34 1.86 2oqhB1 THR 32 H -0.04 0.11 0.19 -0.55 8.28 8.00 2oqhB1 THR 32 HA -0.00 0.48 1.22 -0.75 4.39 5.33 2oqhB1 THR 32 HB -0.04 -0.17 0.14 -0.04 4.32 4.20 2oqhB1 THR 32 HG23 0.03 0.06 -0.18 -0.04 1.22 1.08 2oqhB1 ARG 33 H 0.03 0.50 0.41 -0.55 8.46 8.84 2oqhB1 ARG 33 HA 0.06 0.39 1.23 -0.75 4.34 5.27 2oqhB1 ARG 33 HB2 0.02 -0.15 -0.06 -0.04 1.90 1.67 2oqhB1 ARG 33 HB3 0.01 0.09 0.11 -0.04 1.80 1.97 2oqhB1 ARG 33 HG2 -0.01 -0.03 -0.34 -0.04 1.67 1.24 2oqhB1 ARG 33 HG3 -0.02 -0.13 -0.14 -0.04 1.67 1.34 2oqhB1 ARG 33 HD2 0.02 0.39 -0.57 -0.04 3.22 3.03 2oqhB1 ARG 33 HD3 -0.01 0.02 -0.25 -0.04 3.22 2.95 2oqhB1 THR 34 H 0.06 0.52 0.34 -0.55 8.28 8.65 2oqhB1 THR 34 HA 0.13 0.25 1.16 -0.75 4.39 5.17 2oqhB1 THR 34 HB 0.08 -0.10 0.07 -0.04 4.32 4.33 2oqhB1 THR 34 HG23 0.09 0.00 -0.17 -0.04 1.22 1.10 2oqhB1 VAL 35 H 0.26 0.70 0.37 -0.55 8.24 9.03 2oqhB1 VAL 35 HA 0.21 0.22 1.18 -0.75 4.13 4.99 2oqhB1 VAL 35 HB 0.39 -0.05 0.05 -0.04 2.12 2.47 2oqhB1 VAL 35 HG13 0.38 0.00 -0.15 -0.04 0.97 1.17 2oqhB1 VAL 35 HG23 0.10 -0.02 -0.21 -0.04 0.95 0.78 2oqhB1 VAL 36 H 0.28 0.79 0.40 -0.55 8.24 9.16 2oqhB1 VAL 36 HA 0.21 0.36 1.22 -0.75 4.13 5.16 2oqhB1 VAL 36 HB 0.10 -0.04 -0.08 -0.04 2.12 2.07 2oqhB1 VAL 36 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 2oqhB1 VAL 36 HG23 0.08 -0.01 -0.30 -0.04 0.95 0.69 2oqhB1 ARG 37 H 0.00 0.71 0.34 -0.55 8.46 8.96 2oqhB1 ARG 37 HA -0.60 0.36 1.16 -0.75 4.34 4.51 2oqhB1 ARG 37 HB2 -1.21 -0.05 -0.07 -0.04 1.90 0.53 2oqhB1 ARG 37 HB3 -0.07 -0.06 0.11 -0.04 1.80 1.74 2oqhB1 ARG 37 HG2 -0.47 -0.02 -0.46 -0.04 1.67 0.68 2oqhB1 ARG 37 HG3 -1.53 0.06 -0.09 -0.04 1.67 0.07 2oqhB1 ARG 37 HD2 -0.20 0.01 -0.11 -0.04 3.22 2.88 2oqhB1 ARG 37 HD3 -0.45 -0.04 -0.09 -0.04 3.22 2.60 2oqhB1 VAL 38 H -0.34 0.68 0.31 -0.55 8.24 8.34 2oqhB1 VAL 38 HA -0.17 0.27 1.05 -0.75 4.13 4.54 2oqhB1 VAL 38 HB -0.16 -0.07 0.09 -0.04 2.12 1.94 2oqhB1 VAL 38 HG13 -0.14 0.01 -0.14 -0.04 0.97 0.66 2oqhB1 VAL 38 HG23 -0.14 0.01 -0.13 -0.04 0.95 0.65 2oqhB1 ARG 39 H -0.13 0.63 0.32 -0.55 8.46 8.73 2oqhB1 ARG 39 HA -0.11 0.23 1.02 -0.75 4.34 4.73 2oqhB1 ARG 39 HB2 -0.09 -0.01 -0.04 -0.04 1.90 1.72 2oqhB1 ARG 39 HB3 -0.07 -0.11 0.15 -0.04 1.80 1.73 2oqhB1 ARG 39 HG2 -0.03 0.06 -0.17 -0.04 1.67 1.49 2oqhB1 ARG 39 HG3 -0.03 0.06 -0.01 -0.04 1.67 1.66 2oqhB1 ARG 39 HD2 -0.03 -0.04 -0.08 -0.04 3.22 3.03 2oqhB1 ARG 39 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.14 2oqhB1 THR 40 H -0.05 0.58 0.28 -0.55 8.28 8.54 2oqhB1 THR 40 HA -0.04 0.23 1.21 -0.75 4.39 5.03 2oqhB1 THR 40 HB -0.02 -0.03 0.12 -0.04 4.32 4.36 2oqhB1 THR 40 HG23 -0.07 0.04 -0.19 -0.04 1.22 0.95 2oqhB1 ASP 41 H -0.01 0.61 0.34 -0.55 8.40 8.79 2oqhB1 ASP 41 HA -0.01 0.11 0.50 -0.75 4.63 4.47 2oqhB1 ASP 41 HB2 -0.00 0.01 0.20 -0.04 2.71 2.88 2oqhB1 ASP 41 HB3 -0.01 0.04 0.09 -0.04 2.70 2.79 2oqhB1 SER 42 H -0.00 -0.00 -0.59 -0.55 8.46 7.32 2oqhB1 SER 42 HA 0.01 0.25 0.89 -0.75 4.49 4.89 2oqhB1 SER 42 HB2 0.02 0.07 0.16 -0.04 3.95 4.16 2oqhB1 SER 42 HB3 0.02 -0.00 0.02 -0.04 3.93 3.92 2oqhB1 GLY 43 H 0.00 0.41 -0.09 -0.55 8.43 8.21 2oqhB1 GLY 43 HA2 0.01 0.02 0.33 -0.51 4.01 3.87 2oqhB1 GLY 43 HA3 0.02 0.16 0.64 -0.51 4.01 4.32 2oqhB1 VAL 44 H 0.01 -0.02 -0.46 -0.55 8.24 7.21 2oqhB1 VAL 44 HA 0.03 0.10 0.47 -0.75 4.13 3.97 2oqhB1 VAL 44 HB -0.00 -0.11 0.04 -0.04 2.12 2.00 2oqhB1 VAL 44 HG13 -0.00 0.03 -0.17 -0.04 0.97 0.79 2oqhB1 VAL 44 HG23 0.03 0.03 -0.08 -0.04 0.95 0.89 2oqhB1 GLU 45 H 0.04 0.21 0.24 -0.55 8.60 8.54 2oqhB1 GLU 45 HA -0.12 0.32 1.12 -0.75 4.29 4.86 2oqhB1 GLU 45 HB2 0.10 -0.05 0.07 -0.04 2.09 2.16 2oqhB1 GLU 45 HB3 -0.25 -0.00 -0.01 -0.04 1.99 1.68 2oqhB1 GLU 45 HG2 -0.03 -0.00 -0.24 -0.04 2.34 2.03 2oqhB1 GLU 45 HG3 0.05 0.15 -0.03 -0.04 2.34 2.46 2oqhB1 GLY 46 H -0.22 0.70 0.38 -0.55 8.43 8.74 2oqhB1 GLY 46 HA2 0.04 0.13 0.92 -0.51 4.01 4.59 2oqhB1 GLY 46 HA3 -0.07 0.24 0.40 -0.51 4.01 4.07 2oqhB1 TRP 47 H 0.27 0.18 0.24 -0.55 7.97 8.11 2oqhB1 TRP 47 HA 0.07 0.43 1.26 -0.75 4.62 5.63 2oqhB1 TRP 47 HB2 0.03 -0.05 0.03 -0.04 3.23 3.20 2oqhB1 TRP 47 HB3 0.03 -0.03 -0.01 -0.04 3.23 3.18 2oqhB1 TRP 47 HD1 0.02 0.07 -0.14 -0.04 7.22 7.13 2oqhB1 TRP 47 HE1 0.01 0.04 -0.10 -0.04 10.20 10.11 2oqhB1 TRP 47 HE3 0.04 0.05 -0.13 -0.04 7.59 7.51 2oqhB1 TRP 47 HZ2 -0.01 0.01 -0.07 -0.04 7.44 7.33 2oqhB1 TRP 47 HZ3 -0.53 -0.01 -0.20 -0.04 7.13 6.35 2oqhB1 TRP 47 HH2 -0.33 -0.01 -0.11 -0.04 7.19 6.70 2oqhB1 GLY 48 H 0.31 0.63 0.40 -0.55 8.43 9.23 2oqhB1 GLY 48 HA2 0.19 0.06 0.64 -0.51 4.01 4.39 2oqhB1 GLY 48 HA3 0.18 0.19 0.38 -0.51 4.01 4.24 2oqhB1 GLU 49 H 0.10 0.25 0.19 -0.55 8.60 8.59 2oqhB1 GLU 49 HA 0.10 0.36 1.05 -0.75 4.29 5.04 2oqhB1 GLU 49 HB2 -0.00 0.13 0.04 -0.04 2.09 2.22 2oqhB1 GLU 49 HB3 0.06 -0.02 -0.05 -0.04 1.99 1.94 2oqhB1 GLU 49 HG2 0.01 -0.10 -0.05 -0.04 2.34 2.16 2oqhB1 GLU 49 HG3 -0.10 0.08 0.06 -0.04 2.34 2.34 2oqhB1 THR 50 H 0.01 0.69 0.29 -0.55 8.28 8.72 2oqhB1 THR 50 HA -0.34 0.14 0.69 -0.75 4.39 4.12 2oqhB1 THR 50 HB 0.10 -0.02 -0.23 -0.04 4.32 4.13 2oqhB1 THR 50 HG23 0.05 0.03 -0.07 -0.04 1.22 1.19 2oqhB1 TRP 52 HA -0.03 -0.08 0.27 -0.75 4.62 4.03 2oqhB1 TRP 52 HB2 -0.05 -0.00 0.02 -0.04 3.23 3.15 2oqhB1 TRP 52 HB3 -0.03 -0.24 0.09 -0.04 3.23 3.01 2oqhB1 TRP 52 HD1 -0.06 0.06 0.12 -0.04 7.22 7.30 2oqhB1 TRP 52 HE1 -0.05 0.06 0.04 -0.04 10.20 10.20 2oqhB1 TRP 52 HE3 -0.03 -0.10 0.00 -0.04 7.59 7.42 2oqhB1 TRP 52 HZ2 -0.02 0.04 0.02 -0.04 7.44 7.44 2oqhB1 TRP 52 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.10 2oqhB1 TRP 52 HH2 -0.00 0.02 0.01 -0.04 7.19 7.18 2oqhB1 GLY 53 H 0.18 0.03 -0.01 -0.55 8.43 8.09 2oqhB1 GLY 53 HA2 0.10 0.30 0.76 -0.51 4.01 4.66 2oqhB1 GLY 53 HA3 0.06 -0.05 0.32 -0.51 4.01 3.83 2oqhB1 ALA 54 H 0.04 0.14 0.11 -0.55 8.40 8.14 2oqhB1 ALA 54 HA 0.04 0.06 0.31 -0.75 4.34 3.99 2oqhB1 ALA 54 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2oqhB1 PRO 55 HA 0.07 0.12 0.52 -0.51 4.44 4.64 2oqhB1 PRO 55 HB2 0.15 0.07 -0.02 -0.04 2.28 2.45 2oqhB1 PRO 55 HB3 0.16 0.06 0.08 -0.04 2.02 2.27 2oqhB1 PRO 55 HG2 0.43 0.00 -0.01 -0.04 2.03 2.41 2oqhB1 PRO 55 HG3 0.44 0.10 0.02 -0.04 2.03 2.55 2oqhB1 PRO 55 HD2 0.16 -0.12 -0.22 -0.04 3.68 3.46 2oqhB1 PRO 55 HD3 0.11 0.15 0.07 -0.04 3.65 3.94 2oqhB1 VAL 56 H 0.13 0.23 -0.22 -0.55 8.24 7.83 2oqhB1 VAL 56 HA -0.05 0.11 0.46 -0.75 4.13 3.90 2oqhB1 VAL 56 HB 0.08 0.11 -0.10 -0.04 2.12 2.17 2oqhB1 VAL 56 HG13 0.01 0.00 -0.18 -0.04 0.97 0.75 2oqhB1 VAL 56 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.86 2oqhB1 ALA 57 H 0.05 0.54 -0.14 -0.55 8.40 8.30 2oqhB1 ALA 57 HA 0.01 0.02 0.28 -0.75 4.34 3.90 2oqhB1 ALA 57 HB3 0.02 0.01 -0.10 -0.04 1.41 1.31 2oqhB1 ALA 58 H -0.00 0.44 -0.40 -0.55 8.40 7.90 2oqhB1 ALA 58 HA -0.02 0.00 0.32 -0.75 4.34 3.88 2oqhB1 ALA 58 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 2oqhB1 ILE 59 H -0.12 0.34 -0.25 -0.55 8.25 7.68 2oqhB1 ILE 59 HA -0.26 0.03 0.44 -0.75 4.18 3.63 2oqhB1 ILE 59 HB -0.19 0.09 0.14 -0.04 1.89 1.89 2oqhB1 ILE 59 HG12 -1.30 -0.04 0.01 -0.04 1.49 0.11 2oqhB1 ILE 59 HG13 -0.33 0.24 0.13 -0.04 1.21 1.21 2oqhB1 ILE 59 HG23 -0.32 -0.01 -0.10 -0.04 0.93 0.46 2oqhB1 ILE 59 HD13 -0.33 -0.03 -0.17 -0.04 0.88 0.31 2oqhB1 VAL 60 H -0.05 0.45 -0.11 -0.55 8.24 7.98 2oqhB1 VAL 60 HA -0.00 0.04 0.30 -0.75 4.13 3.71 2oqhB1 VAL 60 HB -0.02 0.04 0.06 -0.04 2.12 2.17 2oqhB1 VAL 60 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 2oqhB1 VAL 60 HG23 0.02 0.04 -0.03 -0.04 0.95 0.94 2oqhB1 ARG 61 H -0.04 0.50 -0.20 -0.55 8.46 8.17 2oqhB1 ARG 61 HA -0.05 0.02 0.43 -0.75 4.34 3.98 2oqhB1 ARG 61 HB2 -0.04 0.07 0.09 -0.04 1.90 1.98 2oqhB1 ARG 61 HB3 -0.04 -0.06 -0.00 -0.04 1.80 1.65 2oqhB1 ARG 61 HG2 -0.09 -0.02 0.04 -0.04 1.67 1.55 2oqhB1 ARG 61 HG3 -0.07 -0.01 -0.01 -0.04 1.67 1.54 2oqhB1 ARG 61 HD2 -0.05 -0.01 -0.13 -0.04 3.22 2.99 2oqhB1 ARG 61 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.07 2oqhB1 ARG 62 H -0.04 0.33 -0.38 -0.55 8.46 7.81 2oqhB1 ARG 62 HA -0.01 -0.01 0.34 -0.75 4.34 3.90 2oqhB1 ARG 62 HB2 -0.03 0.15 0.21 -0.04 1.90 2.18 2oqhB1 ARG 62 HB3 0.02 -0.09 0.13 -0.04 1.80 1.82 2oqhB1 ARG 62 HG2 0.00 -0.09 0.01 -0.04 1.67 1.56 2oqhB1 ARG 62 HG3 -0.02 0.32 0.09 -0.04 1.67 2.02 2oqhB1 ARG 62 HD2 0.04 -0.07 -0.05 -0.04 3.22 3.10 2oqhB1 ARG 62 HD3 0.06 -0.01 -0.00 -0.04 3.22 3.23 2oqhB1 ALA 64 HA -0.03 -0.14 0.28 -0.75 4.34 3.71 2oqhB1 ALA 64 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 2oqhB1 PRO 65 HA -0.02 -0.00 0.47 -0.51 4.44 4.38 2oqhB1 PRO 65 HB2 0.00 0.05 0.10 -0.04 2.28 2.39 2oqhB1 PRO 65 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 2oqhB1 PRO 65 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2oqhB1 PRO 65 HG3 -0.02 -0.05 0.08 -0.04 2.03 2.00 2oqhB1 PRO 65 HD2 -0.00 0.26 -0.33 -0.04 3.68 3.57 2oqhB1 PRO 65 HD3 -0.02 0.30 0.02 -0.04 3.65 3.90 2oqhB1 ASP 66 H 0.02 0.25 -0.22 -0.55 8.40 7.91 2oqhB1 ASP 66 HA 0.02 0.08 0.42 -0.75 4.63 4.40 2oqhB1 ASP 66 HB2 0.08 0.05 -0.05 -0.04 2.71 2.75 2oqhB1 ASP 66 HB3 0.07 -0.03 0.02 -0.04 2.70 2.71 2oqhB1 LEU 67 H 0.00 0.48 -0.35 -0.55 8.37 7.96 2oqhB1 LEU 67 HA -0.01 0.08 0.59 -0.75 4.35 4.25 2oqhB1 LEU 67 HB2 -0.06 0.17 0.03 -0.04 1.64 1.74 2oqhB1 LEU 67 HB3 -0.12 -0.10 -0.06 -0.04 1.64 1.32 2oqhB1 LEU 67 HG 0.03 -0.02 -0.16 -0.04 1.64 1.45 2oqhB1 LEU 67 HD13 -0.11 0.01 -0.04 -0.04 0.93 0.74 2oqhB1 LEU 67 HD23 -0.47 -0.02 -0.10 -0.04 0.89 0.26 2oqhB1 ILE 68 H -0.02 0.28 -0.15 -0.55 8.25 7.80 2oqhB1 ILE 68 HA -0.04 0.06 0.31 -0.75 4.18 3.76 2oqhB1 ILE 68 HB -0.02 0.06 0.14 -0.04 1.89 2.03 2oqhB1 ILE 68 HG12 -0.03 0.14 0.03 -0.04 1.49 1.59 2oqhB1 ILE 68 HG13 -0.03 -0.05 -0.01 -0.04 1.21 1.08 2oqhB1 ILE 68 HG23 -0.02 -0.01 -0.03 -0.04 0.93 0.82 2oqhB1 ILE 68 HD13 -0.05 0.02 -0.36 -0.04 0.88 0.44 2oqhB1 GLY 69 H -0.03 0.67 0.37 -0.55 8.43 8.89 2oqhB1 GLY 69 HA2 -0.01 -0.08 0.38 -0.51 4.01 3.80 2oqhB1 GLY 69 HA3 -0.01 0.14 0.74 -0.51 4.01 4.37 2oqhB1 THR 70 H -0.02 0.52 -0.27 -0.55 8.28 7.95 2oqhB1 THR 70 HA -0.00 0.09 0.72 -0.75 4.39 4.45 2oqhB1 THR 70 HB 0.00 -0.10 0.11 -0.04 4.32 4.30 2oqhB1 THR 70 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 2oqhB1 SER 71 H 0.01 0.07 0.22 -0.55 8.46 8.22 2oqhB1 SER 71 HA 0.01 0.28 0.73 -0.75 4.49 4.76 2oqhB1 SER 71 HB2 0.06 0.30 0.21 -0.04 3.95 4.48 2oqhB1 SER 71 HB3 0.06 -0.10 0.20 -0.04 3.93 4.05 2oqhB1 PRO 72 HA -0.20 0.13 0.40 -0.51 4.44 4.26 2oqhB1 PRO 72 HB2 -0.36 0.14 0.05 -0.04 2.28 2.07 2oqhB1 PRO 72 HB3 -0.20 0.01 0.04 -0.04 2.02 1.83 2oqhB1 PRO 72 HG2 -0.37 0.04 -0.01 -0.04 2.03 1.65 2oqhB1 PRO 72 HG3 -0.17 0.01 -0.03 -0.04 2.03 1.81 2oqhB1 PRO 72 HD2 0.02 0.19 0.08 -0.04 3.68 3.93 2oqhB1 PRO 72 HD3 -0.07 0.14 -0.02 -0.04 3.65 3.66 2oqhB1 PHE 73 H 0.09 0.09 -0.38 -0.55 8.34 7.58 2oqhB1 PHE 73 HA -0.23 0.16 0.47 -0.75 4.62 4.27 2oqhB1 PHE 73 HB2 -0.08 -0.00 0.01 -0.04 3.15 3.04 2oqhB1 PHE 73 HB3 -0.10 -0.01 0.02 -0.04 3.06 2.93 2oqhB1 PHE 73 HD2 -0.11 -0.00 0.01 -0.04 7.28 7.14 2oqhB1 PHE 73 HE2 -0.05 0.02 -0.06 -0.04 7.38 7.25 2oqhB1 PHE 73 HZ -0.03 -0.00 -0.14 -0.04 7.32 7.10 2oqhB1 ALA 74 H 0.03 0.34 -0.39 -0.55 8.40 7.83 2oqhB1 ALA 74 HA 0.04 0.06 0.51 -0.75 4.34 4.20 2oqhB1 ALA 74 HB3 0.04 0.04 0.16 -0.04 1.41 1.61 2oqhB1 LEU 75 H -0.01 0.60 -0.14 -0.55 8.37 8.28 2oqhB1 LEU 75 HA 0.14 0.11 0.37 -0.75 4.35 4.22 2oqhB1 LEU 75 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 2oqhB1 LEU 75 HB3 0.29 -0.06 -0.03 -0.04 1.64 1.80 2oqhB1 LEU 75 HG -0.28 0.18 -0.05 -0.04 1.64 1.45 2oqhB1 LEU 75 HD13 -0.60 -0.02 0.01 -0.04 0.93 0.29 2oqhB1 LEU 75 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2oqhB1 GLU 76 H 0.10 0.17 -0.02 -0.55 8.60 8.30 2oqhB1 GLU 76 HA 0.15 0.08 0.39 -0.75 4.29 4.15 2oqhB1 GLU 76 HB2 0.06 -0.04 0.08 -0.04 2.09 2.15 2oqhB1 GLU 76 HB3 0.06 0.05 -0.04 -0.04 1.99 2.02 2oqhB1 GLU 76 HG2 0.08 -0.03 0.06 -0.04 2.34 2.40 2oqhB1 GLU 76 HG3 0.05 0.05 0.03 -0.04 2.34 2.42 2oqhB1 ALA 77 H 0.08 0.05 -0.33 -0.55 8.40 7.66 2oqhB1 ALA 77 HA 0.05 0.04 0.36 -0.75 4.34 4.04 2oqhB1 ALA 77 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 2oqhB1 PHE 78 H 0.21 0.41 -0.16 -0.55 8.34 8.25 2oqhB1 PHE 78 HA -0.02 0.06 0.36 -0.75 4.62 4.26 2oqhB1 PHE 78 HB2 -0.06 0.05 0.04 -0.04 3.15 3.14 2oqhB1 PHE 78 HB3 -0.09 0.02 0.16 -0.04 3.06 3.10 2oqhB1 PHE 78 HD2 -0.31 -0.01 -0.08 -0.04 7.28 6.84 2oqhB1 PHE 78 HE2 -0.14 0.03 -0.09 -0.04 7.38 7.14 2oqhB1 PHE 78 HZ -0.06 -0.00 -0.06 -0.04 7.32 7.16 2oqhB1 HIS 79 H 0.13 0.59 -0.06 -0.55 8.41 8.53 2oqhB1 HIS 79 HA -0.35 0.05 0.32 -0.75 4.63 3.90 2oqhB1 HIS 79 HB2 0.07 0.08 0.09 -0.04 3.26 3.46 2oqhB1 HIS 79 HB3 0.06 -0.03 -0.04 -0.04 3.20 3.15 2oqhB1 HIS 79 HD2 0.23 0.07 -0.06 -0.04 6.97 7.16 2oqhB1 HIS 79 HE1 0.26 0.43 0.06 -0.04 7.75 8.46 2oqhB1 ARG 80 H 0.06 0.40 -0.37 -0.55 8.46 7.99 2oqhB1 ARG 80 HA 0.02 0.01 0.45 -0.75 4.34 4.06 2oqhB1 ARG 80 HB2 0.02 0.12 0.17 -0.04 1.90 2.17 2oqhB1 ARG 80 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 2oqhB1 ARG 80 HG2 0.05 0.29 0.09 -0.04 1.67 2.06 2oqhB1 ARG 80 HG3 0.01 -0.09 -0.03 -0.04 1.67 1.52 2oqhB1 ARG 80 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.10 2oqhB1 ARG 80 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 2oqhB1 LYS 81 H -0.02 0.52 -0.05 -0.55 8.42 8.32 2oqhB1 LYS 81 HA 0.00 0.00 0.44 -0.75 4.32 4.01 2oqhB1 LYS 81 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2oqhB1 LYS 81 HB3 -0.01 0.11 0.06 -0.04 1.79 1.90 2oqhB1 LYS 81 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2oqhB1 LYS 81 HG3 0.01 -0.07 0.10 -0.04 1.46 1.47 2oqhB1 LYS 81 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 2oqhB1 LYS 81 HD3 0.05 0.04 -0.02 -0.04 1.68 1.71 2oqhB1 LYS 81 HE2 0.03 0.02 0.02 -0.04 2.99 3.01 2oqhB1 LYS 81 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2oqhB1 GLN 82 H -0.15 0.29 -0.55 -0.55 8.47 7.52 2oqhB1 GLN 82 HA -0.04 0.18 0.89 -0.75 4.36 4.63 2oqhB1 GLN 82 HB2 -0.45 0.02 0.00 -0.04 2.15 1.69 2oqhB1 GLN 82 HB3 -0.18 -0.07 0.14 -0.04 2.02 1.87 2oqhB1 GLN 82 HG2 -0.43 0.11 -0.13 -0.04 2.40 1.91 2oqhB1 GLN 82 HG3 -0.44 -0.07 -0.09 -0.04 2.39 1.75 2oqhB1 GLN 82 HE21 0.04 -0.00 -0.11 -0.04 6.97 6.86 2oqhB1 GLN 82 HE22 0.07 -0.03 -0.16 -0.04 7.69 7.52 2oqhB1 HIS 83 H 0.08 0.36 -0.35 -0.55 8.41 7.95 2oqhB1 HIS 83 HA -0.01 0.03 0.21 -0.75 4.63 4.10 2oqhB1 HIS 83 HB2 -0.01 0.15 0.21 -0.04 3.26 3.58 2oqhB1 HIS 83 HB3 -0.03 -0.01 0.13 -0.04 3.20 3.25 2oqhB1 HIS 83 HD2 -0.07 -0.01 0.04 -0.04 6.97 6.89 2oqhB1 HIS 83 HE1 0.06 -0.06 0.01 -0.04 7.75 7.71 2oqhB1 VAL 85 HA 0.31 -0.09 0.32 -0.75 4.13 3.92 2oqhB1 VAL 85 HB -0.02 0.19 0.09 -0.04 2.12 2.34 2oqhB1 VAL 85 HG13 0.06 -0.05 -0.10 -0.04 0.97 0.84 2oqhB1 VAL 85 HG23 0.07 -0.00 0.09 -0.04 0.95 1.07 2oqhB1 PRO 86 HA -0.33 -0.01 0.44 -0.51 4.44 4.03 2oqhB1 PRO 86 HB2 -0.52 0.06 0.03 -0.04 2.28 1.82 2oqhB1 PRO 86 HB3 -1.82 -0.02 0.02 -0.04 2.02 0.17 2oqhB1 PRO 86 HG2 -0.38 0.05 -0.06 -0.04 2.03 1.60 2oqhB1 PRO 86 HG3 -0.54 -0.04 -0.22 -0.04 2.03 1.20 2oqhB1 PRO 86 HD2 -0.21 0.27 -0.64 -0.04 3.68 3.06 2oqhB1 PRO 86 HD3 -0.12 0.28 -0.06 -0.04 3.65 3.71 2oqhB1 PHE 87 H -0.09 0.36 -0.00 -0.55 8.34 8.06 2oqhB1 PHE 87 HA -0.27 0.02 0.38 -0.75 4.62 4.00 2oqhB1 PHE 87 HB2 -0.34 0.09 0.07 -0.04 3.15 2.92 2oqhB1 PHE 87 HB3 -0.55 0.01 -0.04 -0.04 3.06 2.44 2oqhB1 PHE 87 HD2 -1.32 -0.00 -0.09 -0.04 7.28 5.83 2oqhB1 PHE 87 HE2 -0.32 -0.02 -0.04 -0.04 7.38 6.96 2oqhB1 PHE 87 HZ -0.14 -0.03 -0.02 -0.04 7.32 7.08 2oqhB1 PHE 88 H -0.03 0.20 -0.26 -0.55 8.34 7.69 2oqhB1 PHE 88 HA -0.33 0.15 0.80 -0.75 4.62 4.49 2oqhB1 PHE 88 HB2 -0.28 0.07 0.10 -0.04 3.15 2.99 2oqhB1 PHE 88 HB3 -0.43 -0.03 -0.02 -0.04 3.06 2.54 2oqhB1 PHE 88 HD2 -0.05 0.05 -0.01 -0.04 7.28 7.23 2oqhB1 PHE 88 HE2 0.11 0.00 -0.05 -0.04 7.38 7.41 2oqhB1 PHE 88 HZ 0.14 -0.02 -0.04 -0.04 7.32 7.36 2oqhB1 TYR 89 H 0.10 0.79 0.18 -0.55 8.29 8.81 2oqhB1 TYR 89 HA 0.00 0.15 0.72 -0.75 4.56 4.67 2oqhB1 TYR 89 HB2 -0.04 0.11 -0.00 -0.04 3.06 3.08 2oqhB1 TYR 89 HB3 -0.03 -0.16 -0.02 -0.04 2.98 2.72 2oqhB1 TYR 89 HD2 0.03 0.04 0.04 -0.04 7.15 7.21 2oqhB1 TYR 89 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2oqhB1 GLY 90 H -0.08 0.49 -0.18 -0.55 8.43 8.12 2oqhB1 GLY 90 HA2 -0.07 0.21 0.35 -0.51 4.01 3.99 2oqhB1 GLY 90 HA3 -0.01 -0.01 0.39 -0.51 4.01 3.87 2oqhB1 TYR 91 H 0.11 0.17 0.22 -0.55 8.29 8.25 2oqhB1 TYR 91 HA 0.10 0.12 0.45 -0.75 4.56 4.47 2oqhB1 TYR 91 HB2 -0.08 0.03 0.19 -0.04 3.06 3.16 2oqhB1 TYR 91 HB3 -0.18 -0.02 0.16 -0.04 2.98 2.90 2oqhB1 TYR 91 HD2 -0.06 -0.02 0.12 -0.04 7.15 7.15 2oqhB1 TYR 91 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.75 2oqhB1 LEU 92 H -0.08 0.25 -0.06 -0.55 8.37 7.94 2oqhB1 LEU 92 HA -0.29 0.02 0.42 -0.75 4.35 3.75 2oqhB1 LEU 92 HB2 -0.05 0.19 0.04 -0.04 1.64 1.77 2oqhB1 LEU 92 HB3 -0.14 -0.05 -0.03 -0.04 1.64 1.38 2oqhB1 LEU 92 HG -0.39 0.02 0.07 -0.04 1.64 1.31 2oqhB1 LEU 92 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 2oqhB1 LEU 92 HD23 -1.16 -0.01 -0.02 -0.04 0.89 -0.34 2oqhB1 GLY 93 H 0.02 0.35 -0.79 -0.55 8.43 7.45 2oqhB1 GLY 93 HA2 -0.07 0.03 0.30 -0.51 4.01 3.76 2oqhB1 GLY 93 HA3 -0.04 0.05 0.00 -0.51 4.01 3.52 2oqhB1 TYR 94 H 0.05 0.43 -0.07 -0.55 8.29 8.14 2oqhB1 TYR 94 HA 0.07 0.04 0.40 -0.75 4.56 4.32 2oqhB1 TYR 94 HB2 0.09 0.10 0.15 -0.04 3.06 3.35 2oqhB1 TYR 94 HB3 0.07 -0.16 -0.30 -0.04 2.98 2.54 2oqhB1 TYR 94 HD2 -0.02 -0.06 -0.15 -0.04 7.15 6.88 2oqhB1 TYR 94 HE2 -0.11 -0.04 -0.06 -0.04 6.85 6.60 2oqhB1 ALA 95 H 0.16 0.51 -0.17 -0.55 8.40 8.36 2oqhB1 ALA 95 HA 0.24 0.07 0.54 -0.75 4.34 4.43 2oqhB1 ALA 95 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.45 2oqhB1 ALA 96 H 0.03 0.61 -0.16 -0.55 8.40 8.33 2oqhB1 ALA 96 HA 0.05 -0.04 0.38 -0.75 4.34 3.97 2oqhB1 ALA 96 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 2oqhB1 ILE 97 H 0.10 0.54 -0.19 -0.55 8.25 8.16 2oqhB1 ILE 97 HA 0.24 0.04 0.38 -0.75 4.18 4.08 2oqhB1 ILE 97 HB 0.19 0.09 0.16 -0.04 1.89 2.29 2oqhB1 ILE 97 HG12 -0.05 -0.03 -0.01 -0.04 1.49 1.35 2oqhB1 ILE 97 HG13 0.02 0.04 0.04 -0.04 1.21 1.27 2oqhB1 ILE 97 HG23 0.24 0.02 -0.10 -0.04 0.93 1.05 2oqhB1 ILE 97 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.74 2oqhB1 ALA 98 H 0.23 0.60 -0.23 -0.55 8.40 8.45 2oqhB1 ALA 98 HA 0.26 0.04 0.12 -0.75 4.34 4.01 2oqhB1 ALA 98 HB3 0.21 -0.00 -0.07 -0.04 1.41 1.51 2oqhB1 ALA 99 H 0.20 0.48 -0.49 -0.55 8.40 8.04 2oqhB1 ALA 99 HA 0.22 -0.05 0.29 -0.75 4.34 4.05 2oqhB1 ALA 99 HB3 0.12 0.05 -0.12 -0.04 1.41 1.42 2oqhB1 VAL 100 H 0.14 0.45 -0.21 -0.55 8.24 8.07 2oqhB1 VAL 100 HA -0.02 0.00 0.35 -0.75 4.13 3.72 2oqhB1 VAL 100 HB 0.08 0.15 0.09 -0.04 2.12 2.40 2oqhB1 VAL 100 HG13 -0.50 -0.01 -0.14 -0.04 0.97 0.27 2oqhB1 VAL 100 HG23 0.05 0.05 -0.03 -0.04 0.95 0.97 2oqhB1 ASP 101 H 0.20 0.67 -0.13 -0.55 8.40 8.60 2oqhB1 ASP 101 HA 0.15 0.03 0.35 -0.75 4.63 4.40 2oqhB1 ASP 101 HB2 0.43 0.22 0.10 -0.04 2.71 3.41 2oqhB1 ASP 101 HB3 0.30 0.06 0.15 -0.04 2.70 3.16 2oqhB1 VAL 102 H 0.22 0.66 -0.17 -0.55 8.24 8.39 2oqhB1 VAL 102 HA 0.26 -0.03 0.42 -0.75 4.13 4.03 2oqhB1 VAL 102 HB 0.21 0.05 0.18 -0.04 2.12 2.52 2oqhB1 VAL 102 HG13 0.16 0.02 0.01 -0.04 0.97 1.11 2oqhB1 VAL 102 HG23 0.17 0.07 0.06 -0.04 0.95 1.21 2oqhB1 ALA 103 H 0.12 0.53 -0.28 -0.55 8.40 8.23 2oqhB1 ALA 103 HA 0.10 0.02 -0.01 -0.75 4.34 3.69 2oqhB1 ALA 103 HB3 -0.01 0.04 -0.15 -0.04 1.41 1.25 2oqhB1 CYS 104 H -0.01 0.63 -0.32 -0.55 8.50 8.25 2oqhB1 CYS 104 HA -0.15 -0.06 0.42 -0.75 4.58 4.04 2oqhB1 CYS 104 HB2 -0.15 0.12 0.15 -0.04 2.97 3.06 2oqhB1 CYS 104 HB3 -0.30 0.14 0.04 -0.04 2.97 2.81 2oqhB1 TRP 105 H 0.25 0.48 -0.05 -0.55 7.97 8.10 2oqhB1 TRP 105 HA -0.07 0.05 0.46 -0.75 4.62 4.31 2oqhB1 TRP 105 HB2 0.02 0.07 0.21 -0.04 3.23 3.49 2oqhB1 TRP 105 HB3 0.01 -0.05 0.00 -0.04 3.23 3.16 2oqhB1 TRP 105 HD1 0.06 0.17 -0.08 -0.04 7.22 7.32 2oqhB1 TRP 105 HE1 0.09 -0.21 0.04 -0.04 10.20 10.08 2oqhB1 TRP 105 HE3 0.01 0.01 0.04 -0.04 7.59 7.61 2oqhB1 TRP 105 HZ2 0.05 -0.10 -0.00 -0.04 7.44 7.34 2oqhB1 TRP 105 HZ3 0.04 0.09 -0.04 -0.04 7.13 7.18 2oqhB1 TRP 105 HH2 0.05 0.09 0.01 -0.04 7.19 7.29 2oqhB1 ASP 106 H 0.18 0.60 -0.15 -0.55 8.40 8.48 2oqhB1 ASP 106 HA 0.14 -0.15 0.54 -0.75 4.63 4.41 2oqhB1 ASP 106 HB2 0.16 0.11 0.21 -0.04 2.71 3.15 2oqhB1 ASP 106 HB3 0.12 0.10 0.33 -0.04 2.70 3.20 2oqhB1 ALA 107 H -0.02 0.50 -0.17 -0.55 8.40 8.16 2oqhB1 ALA 107 HA -0.03 -0.02 0.12 -0.75 4.34 3.66 2oqhB1 ALA 107 HB3 -0.14 0.03 0.05 -0.04 1.41 1.31 2oqhB1 GLY 109 HA2 0.10 -0.07 0.35 -0.51 4.01 3.88 2oqhB1 GLY 109 HA3 0.10 -0.08 0.35 -0.51 4.01 3.87 2oqhB1 LYS 110 H 0.04 0.61 -0.68 -0.55 8.42 7.84 2oqhB1 LYS 110 HA 0.05 -0.04 0.46 -0.75 4.32 4.04 2oqhB1 LYS 110 HB2 0.03 0.15 0.13 -0.04 1.87 2.14 2oqhB1 LYS 110 HB3 0.05 -0.09 0.03 -0.04 1.79 1.74 2oqhB1 LYS 110 HG2 0.07 -0.05 -0.01 -0.04 1.46 1.42 2oqhB1 LYS 110 HG3 0.07 -0.02 -0.13 -0.04 1.46 1.34 2oqhB1 LYS 110 HD2 0.09 0.10 -0.02 -0.04 1.69 1.82 2oqhB1 LYS 110 HD3 0.09 -0.10 0.08 -0.04 1.68 1.71 2oqhB1 LYS 110 HE2 0.11 -0.02 0.03 -0.04 2.99 3.06 2oqhB1 LYS 110 HE3 0.12 -0.08 0.03 -0.04 2.99 3.01 2oqhB1 ALA 111 H 0.02 0.65 0.28 -0.55 8.40 8.81 2oqhB1 ALA 111 HA 0.06 0.06 0.58 -0.75 4.34 4.28 2oqhB1 ALA 111 HB3 0.10 -0.01 0.05 -0.04 1.41 1.51 2oqhB1 THR 112 H 0.10 0.17 -0.32 -0.55 8.28 7.67 2oqhB1 THR 112 HA 0.09 0.19 0.80 -0.75 4.39 4.72 2oqhB1 THR 112 HB 0.10 -0.01 0.08 -0.04 4.32 4.45 2oqhB1 THR 112 HG23 0.26 -0.01 -0.10 -0.04 1.22 1.33 2oqhB1 GLY 113 H 0.06 0.28 -0.14 -0.55 8.43 8.09 2oqhB1 GLY 113 HA2 0.05 -0.01 0.33 -0.51 4.01 3.86 2oqhB1 GLY 113 HA3 0.04 0.04 0.49 -0.51 4.01 4.07 2oqhB1 GLN 114 H 0.07 0.32 -0.05 -0.55 8.47 8.27 2oqhB1 GLN 114 HA 0.05 0.18 0.95 -0.75 4.36 4.79 2oqhB1 GLN 114 HB2 0.10 -0.00 -0.06 -0.04 2.15 2.15 2oqhB1 GLN 114 HB3 0.07 -0.05 0.01 -0.04 2.02 2.02 2oqhB1 GLN 114 HG2 0.07 0.07 -0.29 -0.04 2.40 2.21 2oqhB1 GLN 114 HG3 0.07 -0.01 -0.10 -0.04 2.39 2.31 2oqhB1 GLN 114 HE21 0.04 -0.08 -0.05 -0.04 6.97 6.83 2oqhB1 GLN 114 HE22 0.05 0.42 -0.06 -0.04 7.69 8.06 2oqhB1 SER 115 H 0.05 0.08 0.12 -0.55 8.46 8.16 2oqhB1 SER 115 HA 0.06 0.36 0.59 -0.75 4.49 4.74 2oqhB1 SER 115 HB2 0.03 0.10 0.09 -0.04 3.95 4.13 2oqhB1 SER 115 HB3 0.03 0.04 0.09 -0.04 3.93 4.05 2oqhB1 VAL 116 H 0.06 0.67 0.13 -0.55 8.24 8.56 2oqhB1 VAL 116 HA 0.17 0.12 0.37 -0.75 4.13 4.04 2oqhB1 VAL 116 HB 0.02 0.04 -0.03 -0.04 2.12 2.10 2oqhB1 VAL 116 HG13 -0.14 -0.00 -0.15 -0.04 0.97 0.63 2oqhB1 VAL 116 HG23 0.16 0.01 -0.25 -0.04 0.95 0.83 2oqhB1 THR 117 H 0.02 0.14 -0.27 -0.55 8.28 7.62 2oqhB1 THR 117 HA -0.03 0.19 0.29 -0.75 4.39 4.08 2oqhB1 THR 117 HB 0.01 -0.09 0.01 -0.04 4.32 4.21 2oqhB1 THR 117 HG23 -0.00 0.02 -0.29 -0.04 1.22 0.90 2oqhB1 ASP 118 H 0.04 0.12 -0.27 -0.55 8.40 7.75 2oqhB1 ASP 118 HA 0.03 0.02 0.50 -0.75 4.63 4.43 2oqhB1 ASP 118 HB2 0.05 0.00 0.11 -0.04 2.71 2.84 2oqhB1 ASP 118 HB3 0.05 0.04 0.04 -0.04 2.70 2.79 2oqhB1 LEU 119 H 0.11 0.34 -0.46 -0.55 8.37 7.81 2oqhB1 LEU 119 HA 0.16 0.10 0.65 -0.75 4.35 4.51 2oqhB1 LEU 119 HB2 0.37 0.09 0.07 -0.04 1.64 2.13 2oqhB1 LEU 119 HB3 0.48 -0.06 0.13 -0.04 1.64 2.16 2oqhB1 LEU 119 HG 0.17 0.09 -0.12 -0.04 1.64 1.74 2oqhB1 LEU 119 HD13 0.22 -0.02 0.00 -0.04 0.93 1.10 2oqhB1 LEU 119 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 2oqhB1 LEU 120 H 0.04 0.28 -0.52 -0.55 8.37 7.62 2oqhB1 LEU 120 HA 0.03 0.13 0.89 -0.75 4.35 4.64 2oqhB1 LEU 120 HB2 -0.09 0.14 0.06 -0.04 1.64 1.71 2oqhB1 LEU 120 HB3 -0.12 -0.02 0.14 -0.04 1.64 1.60 2oqhB1 LEU 120 HG -0.31 0.22 -0.15 -0.04 1.64 1.37 2oqhB1 LEU 120 HD13 -0.32 -0.03 -0.21 -0.04 0.93 0.32 2oqhB1 LEU 120 HD23 -0.79 -0.01 -0.10 -0.04 0.89 -0.06 2oqhB1 GLY 121 H 0.05 0.13 -0.22 -0.55 8.43 7.84 2oqhB1 GLY 121 HA2 0.03 -0.08 0.29 -0.51 4.01 3.73 2oqhB1 GLY 121 HA3 0.01 0.28 0.94 -0.51 4.01 4.73 2oqhB1 GLY 122 H 0.02 0.23 0.07 -0.55 8.43 8.20 2oqhB1 GLY 122 HA2 0.01 -0.16 0.22 -0.51 4.01 3.58 2oqhB1 GLY 122 HA3 0.01 0.12 0.56 -0.51 4.01 4.19 2oqhB1 ALA 123 H 0.01 -0.02 0.06 -0.55 8.40 7.90 2oqhB1 ALA 123 HA -0.01 0.29 0.41 -0.75 4.34 4.28 2oqhB1 ALA 123 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.38 2oqhB1 VAL 124 H -0.01 0.78 0.45 -0.55 8.24 8.91 2oqhB1 VAL 124 HA -0.00 0.09 0.82 -0.75 4.13 4.28 2oqhB1 VAL 124 HB -0.00 -0.09 0.08 -0.04 2.12 2.07 2oqhB1 VAL 124 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.78 2oqhB1 VAL 124 HG23 -0.01 0.05 -0.25 -0.04 0.95 0.71 2oqhB1 ARG 125 H -0.00 0.28 0.31 -0.55 8.46 8.50 2oqhB1 ARG 125 HA -0.00 0.04 0.58 -0.75 4.34 4.20 2oqhB1 ARG 125 HB2 0.00 -0.06 0.14 -0.04 1.90 1.94 2oqhB1 ARG 125 HB3 0.00 0.12 -0.09 -0.04 1.80 1.79 2oqhB1 ARG 125 HG2 -0.00 0.08 -0.06 -0.04 1.67 1.64 2oqhB1 ARG 125 HG3 -0.00 -0.10 -0.22 -0.04 1.67 1.31 2oqhB1 ARG 125 HD2 0.00 0.04 -0.12 -0.04 3.22 3.09 2oqhB1 ARG 125 HD3 0.01 0.07 0.02 -0.04 3.22 3.27 2oqhB1 ASP 126 H 0.00 0.11 0.17 -0.55 8.40 8.13 2oqhB1 ASP 126 HA -0.00 0.24 1.02 -0.75 4.63 5.13 2oqhB1 ASP 126 HB2 -0.00 0.01 0.02 -0.04 2.71 2.69 2oqhB1 ASP 126 HB3 -0.01 0.01 0.12 -0.04 2.70 2.77 2oqhB1 GLU 127 H 0.01 0.11 0.12 -0.55 8.60 8.29 2oqhB1 GLU 127 HA 0.02 0.27 0.96 -0.75 4.29 4.79 2oqhB1 GLU 127 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 2oqhB1 GLU 127 HB3 0.03 0.04 -0.12 -0.04 1.99 1.89 2oqhB1 GLU 127 HG2 0.01 -0.15 -0.29 -0.04 2.34 1.86 2oqhB1 GLU 127 HG3 0.02 0.01 -0.10 -0.04 2.34 2.22 2oqhB1 VAL 128 H 0.03 0.71 0.21 -0.55 8.24 8.64 2oqhB1 VAL 128 HA 0.02 0.31 0.98 -0.75 4.13 4.69 2oqhB1 VAL 128 HB 0.03 -0.11 0.13 -0.04 2.12 2.13 2oqhB1 VAL 128 HG13 0.03 0.03 -0.14 -0.04 0.97 0.85 2oqhB1 VAL 128 HG23 0.01 0.00 -0.22 -0.04 0.95 0.71 2oqhB1 PRO 129 HA 0.04 0.16 0.73 -0.51 4.44 4.86 2oqhB1 PRO 129 HB2 0.04 -0.01 0.05 -0.04 2.28 2.33 2oqhB1 PRO 129 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2oqhB1 PRO 129 HG2 0.03 0.02 -0.08 -0.04 2.03 1.97 2oqhB1 PRO 129 HG3 0.02 0.06 -0.02 -0.04 2.03 2.05 2oqhB1 PRO 129 HD2 0.02 0.19 0.19 -0.04 3.68 4.04 2oqhB1 PRO 129 HD3 0.02 0.11 -0.04 -0.04 3.65 3.69 2oqhB1 ILE 130 H 0.10 0.70 0.42 -0.55 8.25 8.91 2oqhB1 ILE 130 HA 0.13 0.26 0.98 -0.75 4.18 4.79 2oqhB1 ILE 130 HB 0.27 -0.06 0.05 -0.04 1.89 2.11 2oqhB1 ILE 130 HG12 0.14 0.19 -0.10 -0.04 1.49 1.67 2oqhB1 ILE 130 HG13 0.47 -0.01 -0.25 -0.04 1.21 1.38 2oqhB1 ILE 130 HG23 0.15 -0.00 -0.25 -0.04 0.93 0.79 2oqhB1 ILE 130 HD13 0.39 -0.02 -0.16 -0.04 0.88 1.06 2oqhB1 THR 131 H 0.17 0.21 0.20 -0.55 8.28 8.31 2oqhB1 THR 131 HA 0.07 0.18 0.93 -0.75 4.39 4.82 2oqhB1 THR 131 HB 0.05 -0.17 -0.04 -0.04 4.32 4.12 2oqhB1 THR 131 HG23 -0.04 -0.01 -0.45 -0.04 1.22 0.68 2oqhB1 ALA 132 H -0.33 0.66 0.28 -0.55 8.40 8.47 2oqhB1 ALA 132 HA -0.98 0.09 0.80 -0.75 4.34 3.50 2oqhB1 ALA 132 HB3 -1.28 0.02 0.06 -0.04 1.41 0.17 2oqhB1 LEU 133 H -0.00 0.16 0.17 -0.55 8.37 8.14 2oqhB1 LEU 133 HA -0.04 0.25 0.86 -0.75 4.35 4.67 2oqhB1 LEU 133 HB2 0.04 -0.01 -0.00 -0.04 1.64 1.63 2oqhB1 LEU 133 HB3 0.10 -0.03 0.09 -0.04 1.64 1.75 2oqhB1 LEU 133 HG 0.02 -0.03 -0.34 -0.04 1.64 1.25 2oqhB1 LEU 133 HD13 0.01 0.05 -0.09 -0.04 0.93 0.87 2oqhB1 LEU 133 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.74 2oqhB1 ILE 134 H -0.01 0.73 0.36 -0.55 8.25 8.78 2oqhB1 ILE 134 HA 0.05 0.16 0.90 -0.75 4.18 4.53 2oqhB1 ILE 134 HB 0.06 -0.00 -0.06 -0.04 1.89 1.85 2oqhB1 ILE 134 HG12 -0.01 0.13 -0.17 -0.04 1.49 1.40 2oqhB1 ILE 134 HG13 0.01 -0.14 -0.06 -0.04 1.21 0.98 2oqhB1 ILE 134 HG23 0.04 0.02 -0.30 -0.04 0.93 0.65 2oqhB1 ILE 134 HD13 0.01 0.02 -0.16 -0.04 0.88 0.70 2oqhB1 THR 135 H -0.02 0.24 0.16 -0.55 8.28 8.11 2oqhB1 THR 135 HA 0.01 0.25 0.94 -0.75 4.39 4.83 2oqhB1 THR 135 HB 0.00 0.02 0.14 -0.04 4.32 4.43 2oqhB1 THR 135 HG23 0.01 0.04 -0.21 -0.04 1.22 1.02 2oqhB1 ARG 136 H 0.00 0.26 0.14 -0.55 8.46 8.31 2oqhB1 ARG 136 HA -0.01 0.15 0.34 -0.75 4.34 4.06 2oqhB1 ARG 136 HB2 0.01 -0.01 0.05 -0.04 1.90 1.90 2oqhB1 ARG 136 HB3 0.00 0.05 0.05 -0.04 1.80 1.86 2oqhB1 ARG 136 HG2 0.02 0.06 -0.01 -0.04 1.67 1.69 2oqhB1 ARG 136 HG3 0.02 0.06 0.06 -0.04 1.67 1.78 2oqhB1 ARG 136 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 2oqhB1 ARG 136 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 2oqhB1 ALA 137 H -0.02 0.03 -0.46 -0.55 8.40 7.40 2oqhB1 ALA 137 HA -0.03 0.08 0.33 -0.75 4.34 3.97 2oqhB1 ALA 137 HB3 -0.03 0.01 0.00 -0.04 1.41 1.36 2oqhB1 ASP 138 H -0.10 0.55 -0.44 -0.55 8.40 7.86 2oqhB1 ASP 138 HA -0.21 0.06 0.53 -0.75 4.63 4.25 2oqhB1 ASP 138 HB2 -0.29 0.11 0.04 -0.04 2.71 2.52 2oqhB1 ASP 138 HB3 -1.21 0.02 0.06 -0.04 2.70 1.54 2oqhB1 ALA 139 H -0.08 0.36 -0.39 -0.55 8.40 7.75 2oqhB1 ALA 139 HA -0.04 0.23 0.85 -0.75 4.34 4.62 2oqhB1 ALA 139 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 2oqhB1 PRO 140 HA -0.01 -0.02 0.46 -0.51 4.44 4.36 2oqhB1 PRO 140 HB2 0.00 -0.02 -0.01 -0.04 2.28 2.21 2oqhB1 PRO 140 HB3 -0.01 0.07 0.07 -0.04 2.02 2.10 2oqhB1 PRO 140 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 2oqhB1 PRO 140 HG3 -0.00 0.01 -0.01 -0.04 2.03 1.98 2oqhB1 PRO 140 HD2 -0.03 0.22 -0.09 -0.04 3.68 3.75 2oqhB1 PRO 140 HD3 -0.05 0.25 -0.37 -0.04 3.65 3.44 2oqhB1 GLY 141 H 0.00 0.11 0.17 -0.55 8.43 8.16 2oqhB1 GLY 141 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 2oqhB1 GLY 141 HA3 0.01 0.11 0.44 -0.51 4.01 4.06 2oqhB1 ALA 142 H 0.00 0.39 -0.34 -0.55 8.40 7.90 2oqhB1 ALA 142 HA 0.01 0.02 0.46 -0.75 4.34 4.07 2oqhB1 ALA 142 HB3 0.00 0.01 -0.11 -0.04 1.41 1.27 2oqhB1 THR 143 H 0.01 0.08 0.16 -0.55 8.28 7.98 2oqhB1 THR 143 HA 0.00 0.20 0.54 -0.75 4.39 4.38 2oqhB1 THR 143 HB 0.00 0.02 0.15 -0.04 4.32 4.45 2oqhB1 THR 143 HG23 0.00 0.04 0.07 -0.04 1.22 1.30 2oqhB1 PRO 144 HA 0.01 0.10 0.40 -0.51 4.44 4.44 2oqhB1 PRO 144 HB2 0.00 0.00 0.08 -0.04 2.28 2.32 2oqhB1 PRO 144 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2oqhB1 PRO 144 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 2oqhB1 PRO 144 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 2oqhB1 PRO 144 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 2oqhB1 PRO 144 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 2oqhB1 ALA 145 H 0.00 0.07 -0.27 -0.55 8.40 7.66 2oqhB1 ALA 145 HA 0.00 0.15 0.50 -0.75 4.34 4.23 2oqhB1 ALA 145 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 2oqhB1 ASP 146 H 0.01 0.19 -0.31 -0.55 8.40 7.74 2oqhB1 ASP 146 HA 0.01 0.20 0.84 -0.75 4.63 4.93 2oqhB1 ASP 146 HB2 0.01 -0.14 0.10 -0.04 2.71 2.64 2oqhB1 ASP 146 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 2oqhB1 LEU 147 H 0.01 0.37 -0.20 -0.55 8.37 8.01 2oqhB1 LEU 147 HA 0.01 0.00 0.29 -0.75 4.35 3.90 2oqhB1 LEU 147 HB2 0.01 0.03 -0.07 -0.04 1.64 1.56 2oqhB1 LEU 147 HB3 0.01 0.08 0.04 -0.04 1.64 1.73 2oqhB1 LEU 147 HG 0.01 0.02 -0.24 -0.04 1.64 1.40 2oqhB1 LEU 147 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2oqhB1 LEU 147 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.78 2oqhB1 PRO 148 HA 0.02 0.06 0.38 -0.51 4.44 4.38 2oqhB1 PRO 148 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.22 2oqhB1 PRO 148 HB3 0.01 0.21 -0.15 -0.04 2.02 2.05 2oqhB1 PRO 148 HG2 0.01 0.03 -0.05 -0.04 2.03 1.98 2oqhB1 PRO 148 HG3 0.01 -0.03 -0.15 -0.04 2.03 1.83 2oqhB1 PRO 148 HD2 0.01 0.16 -0.31 -0.04 3.68 3.50 2oqhB1 PRO 148 HD3 0.01 0.13 0.02 -0.04 3.65 3.77 2oqhB1 LYS 149 H 0.01 0.10 -0.26 -0.55 8.42 7.72 2oqhB1 LYS 149 HA 0.01 0.07 0.37 -0.75 4.32 4.03 2oqhB1 LYS 149 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 2oqhB1 LYS 149 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 2oqhB1 LYS 149 HG2 0.01 0.00 -0.11 -0.04 1.46 1.32 2oqhB1 LYS 149 HG3 0.01 0.02 0.01 -0.04 1.46 1.45 2oqhB1 LYS 149 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2oqhB1 LYS 149 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2oqhB1 LYS 149 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2oqhB1 LYS 149 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2oqhB1 ALA 150 H 0.01 0.51 -0.19 -0.55 8.40 8.18 2oqhB1 ALA 150 HA 0.03 -0.03 0.23 -0.75 4.34 3.81 2oqhB1 ALA 150 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2oqhB1 ALA 152 HA 0.02 -0.11 0.28 -0.75 4.34 3.77 2oqhB1 ALA 152 HB3 0.01 0.00 -0.11 -0.04 1.41 1.27 2oqhB1 GLU 153 H 0.03 0.71 -0.93 -0.55 8.60 7.87 2oqhB1 GLU 153 HA 0.01 0.00 0.51 -0.75 4.29 4.06 2oqhB1 GLU 153 HB2 0.04 0.15 0.17 -0.04 2.09 2.41 2oqhB1 GLU 153 HB3 0.03 -0.11 0.05 -0.04 1.99 1.93 2oqhB1 GLU 153 HG2 0.01 -0.07 -0.00 -0.04 2.34 2.24 2oqhB1 GLU 153 HG3 0.02 0.39 0.02 -0.04 2.34 2.72 2oqhB1 HIS 154 H 0.12 0.60 0.30 -0.55 8.41 8.89 2oqhB1 HIS 154 HA 0.00 0.04 0.47 -0.75 4.63 4.39 2oqhB1 HIS 154 HB2 0.01 0.09 0.09 -0.04 3.26 3.41 2oqhB1 HIS 154 HB3 -0.01 -0.02 -0.05 -0.04 3.20 3.09 2oqhB1 HIS 154 HD2 0.04 0.00 0.07 -0.04 6.97 7.03 2oqhB1 HIS 154 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 2oqhB1 ALA 155 H 0.05 0.19 -0.39 -0.55 8.40 7.70 2oqhB1 ALA 155 HA -0.12 -0.01 0.28 -0.75 4.34 3.74 2oqhB1 ALA 155 HB3 -0.02 0.07 0.02 -0.04 1.41 1.44 2oqhB1 VAL 156 H -0.03 0.52 -0.20 -0.55 8.24 7.97 2oqhB1 VAL 156 HA -0.05 0.03 0.37 -0.75 4.13 3.73 2oqhB1 VAL 156 HB -0.02 0.11 0.17 -0.04 2.12 2.34 2oqhB1 VAL 156 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.82 2oqhB1 VAL 156 HG23 -0.01 0.09 0.03 -0.04 0.95 1.02 2oqhB1 ARG 157 H -0.08 0.48 -0.17 -0.55 8.46 8.13 2oqhB1 ARG 157 HA -0.04 0.00 0.45 -0.75 4.34 4.00 2oqhB1 ARG 157 HB2 -0.13 0.11 0.16 -0.04 1.90 2.00 2oqhB1 ARG 157 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.74 2oqhB1 ARG 157 HG2 -0.01 -0.07 0.04 -0.04 1.67 1.59 2oqhB1 ARG 157 HG3 -0.01 0.28 0.10 -0.04 1.67 2.00 2oqhB1 ARG 157 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 2oqhB1 ARG 157 HD3 0.03 0.02 0.00 -0.04 3.22 3.24 2oqhB1 VAL 158 H -0.29 0.62 -0.12 -0.55 8.24 7.90 2oqhB1 VAL 158 HA -0.42 -0.01 0.39 -0.75 4.13 3.33 2oqhB1 VAL 158 HB -0.36 0.12 0.10 -0.04 2.12 1.95 2oqhB1 VAL 158 HG13 -0.80 -0.03 -0.09 -0.04 0.97 0.01 2oqhB1 VAL 158 HG23 -0.63 0.08 0.03 -0.04 0.95 0.39 2oqhB1 VAL 159 H -0.12 0.63 -0.11 -0.55 8.24 8.09 2oqhB1 VAL 159 HA 0.06 -0.05 0.45 -0.75 4.13 3.83 2oqhB1 VAL 159 HB -0.04 0.05 0.09 -0.04 2.12 2.18 2oqhB1 VAL 159 HG13 -0.01 0.05 -0.14 -0.04 0.97 0.84 2oqhB1 VAL 159 HG23 -0.05 0.05 -0.06 -0.04 0.95 0.85 2oqhB1 GLU 160 H -0.05 0.56 -0.11 -0.55 8.60 8.46 2oqhB1 GLU 160 HA -0.03 0.02 0.43 -0.75 4.29 3.96 2oqhB1 GLU 160 HB2 -0.03 0.32 0.26 -0.04 2.09 2.60 2oqhB1 GLU 160 HB3 -0.01 -0.06 0.00 -0.04 1.99 1.88 2oqhB1 GLU 160 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.27 2oqhB1 GLU 160 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.33 2oqhB1 GLU 161 H -0.03 0.66 -0.09 -0.55 8.60 8.60 2oqhB1 GLU 161 HA 0.03 0.06 0.61 -0.75 4.29 4.23 2oqhB1 GLU 161 HB2 0.15 0.06 0.12 -0.04 2.09 2.37 2oqhB1 GLU 161 HB3 0.22 -0.07 0.00 -0.04 1.99 2.10 2oqhB1 GLU 161 HG2 0.06 -0.08 0.02 -0.04 2.34 2.29 2oqhB1 GLU 161 HG3 0.03 0.08 0.09 -0.04 2.34 2.50 2oqhB1 GLY 162 H -0.09 0.69 0.03 -0.55 8.43 8.50 2oqhB1 GLY 162 HA2 -0.04 0.05 0.62 -0.51 4.01 4.13 2oqhB1 GLY 162 HA3 -0.37 -0.00 0.34 -0.51 4.01 3.46 2oqhB1 GLY 163 H -0.12 0.47 -0.26 -0.55 8.43 7.98 2oqhB1 GLY 163 HA2 -0.09 0.11 0.25 -0.51 4.01 3.77 2oqhB1 GLY 163 HA3 -0.16 -0.08 0.20 -0.51 4.01 3.47 2oqhB1 PHE 164 H -0.13 0.01 -0.29 -0.55 8.34 7.37 2oqhB1 PHE 164 HA -0.07 0.11 0.47 -0.75 4.62 4.38 2oqhB1 PHE 164 HB2 -0.16 -0.04 0.02 -0.04 3.15 2.92 2oqhB1 PHE 164 HB3 -0.11 0.05 0.11 -0.04 3.06 3.07 2oqhB1 PHE 164 HD2 -0.24 0.17 -0.22 -0.04 7.28 6.95 2oqhB1 PHE 164 HE2 -0.66 -0.01 -0.10 -0.04 7.38 6.58 2oqhB1 PHE 164 HZ -0.76 -0.05 -0.03 -0.04 7.32 6.45 2oqhB1 ASP 165 H 0.10 0.23 0.30 -0.55 8.40 8.48 2oqhB1 ASP 165 HA 0.02 0.13 0.62 -0.75 4.63 4.65 2oqhB1 ASP 165 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 2oqhB1 ASP 165 HB3 0.02 -0.04 0.08 -0.04 2.70 2.72 2oqhB1 ALA 166 H 0.08 0.16 0.09 -0.55 8.40 8.18 2oqhB1 ALA 166 HA -0.03 0.28 0.94 -0.75 4.34 4.78 2oqhB1 ALA 166 HB3 -0.03 -0.01 -0.07 -0.04 1.41 1.26 2oqhB1 VAL 167 H -0.07 0.80 0.32 -0.55 8.24 8.74 2oqhB1 VAL 167 HA -0.14 0.21 1.00 -0.75 4.13 4.44 2oqhB1 VAL 167 HB -0.06 0.04 0.03 -0.04 2.12 2.09 2oqhB1 VAL 167 HG13 -0.08 -0.02 -0.21 -0.04 0.97 0.63 2oqhB1 VAL 167 HG23 -0.11 -0.01 -0.26 -0.04 0.95 0.53 2oqhB1 LYS 168 H -0.08 0.71 0.27 -0.55 8.42 8.76 2oqhB1 LYS 168 HA -0.04 0.23 1.06 -0.75 4.32 4.81 2oqhB1 LYS 168 HB2 -0.02 0.03 -0.21 -0.04 1.87 1.64 2oqhB1 LYS 168 HB3 -0.01 -0.05 -0.04 -0.04 1.79 1.65 2oqhB1 LYS 168 HG2 0.02 0.00 -0.46 -0.04 1.46 0.98 2oqhB1 LYS 168 HG3 0.01 -0.04 -0.30 -0.04 1.46 1.09 2oqhB1 LYS 168 HD2 0.12 -0.02 -0.22 -0.04 1.69 1.52 2oqhB1 LYS 168 HD3 0.11 0.04 -0.19 -0.04 1.68 1.60 2oqhB1 LYS 168 HE2 0.04 -0.01 -0.15 -0.04 2.99 2.82 2oqhB1 LYS 168 HE3 0.04 -0.01 -0.18 -0.04 2.99 2.80 2oqhB1 LEU 169 H -0.01 0.61 0.26 -0.55 8.37 8.68 2oqhB1 LEU 169 HA 0.00 0.26 0.88 -0.75 4.35 4.74 2oqhB1 LEU 169 HB2 0.02 0.04 0.02 -0.04 1.64 1.68 2oqhB1 LEU 169 HB3 0.02 0.03 0.22 -0.04 1.64 1.87 2oqhB1 LEU 169 HG 0.04 -0.08 -0.60 -0.04 1.64 0.96 2oqhB1 LEU 169 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 2oqhB1 LEU 169 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 2oqhB1 LYS 170 H 0.01 0.57 0.34 -0.55 8.42 8.79 2oqhB1 LYS 170 HA -0.00 0.15 0.73 -0.75 4.32 4.44 2oqhB1 LYS 170 HB2 0.01 -0.00 0.07 -0.04 1.87 1.91 2oqhB1 LYS 170 HB3 0.01 -0.15 0.27 -0.04 1.79 1.87 2oqhB1 LYS 170 HG2 0.01 0.10 -0.11 -0.04 1.46 1.42 2oqhB1 LYS 170 HG3 0.00 0.08 0.06 -0.04 1.46 1.56 2oqhB1 LYS 170 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2oqhB1 LYS 170 HD3 0.01 -0.13 0.01 -0.04 1.68 1.52 2oqhB1 LYS 170 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 2oqhB1 LYS 170 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2oqhB1 GLY 171 H -0.05 0.39 -0.08 -0.55 8.43 8.15 2oqhB1 GLY 171 HA2 0.09 0.04 0.40 -0.51 4.01 4.03 2oqhB1 GLY 171 HA3 -0.04 -0.02 0.14 -0.51 4.01 3.58 2oqhB1 THR 172 H 0.26 0.16 0.12 -0.55 8.28 8.28 2oqhB1 THR 172 HA 0.08 0.30 0.81 -0.75 4.39 4.82 2oqhB1 THR 172 HB 0.08 -0.04 0.15 -0.04 4.32 4.47 2oqhB1 THR 172 HG23 0.06 0.05 -0.20 -0.04 1.22 1.09 2oqhB1 THR 173 H 0.12 0.20 0.13 -0.55 8.28 8.18 2oqhB1 THR 173 HA 0.29 0.19 0.34 -0.75 4.39 4.46 2oqhB1 THR 173 HB 0.09 -0.00 0.16 -0.04 4.32 4.53 2oqhB1 THR 173 HG23 0.09 0.05 0.09 -0.04 1.22 1.42 2oqhB1 ASP 174 H 0.14 0.02 -0.63 -0.55 8.40 7.38 2oqhB1 ASP 174 HA 0.01 0.14 0.70 -0.75 4.63 4.73 2oqhB1 ASP 174 HB2 0.04 0.07 0.04 -0.04 2.71 2.82 2oqhB1 ASP 174 HB3 0.06 0.03 0.12 -0.04 2.70 2.87 2oqhB1 CYS 175 H -0.15 0.37 0.04 -0.55 8.50 8.21 2oqhB1 CYS 175 HA -0.31 0.12 0.35 -0.75 4.58 3.98 2oqhB1 CYS 175 HB2 -0.40 -0.07 0.12 -0.04 2.97 2.59 2oqhB1 CYS 175 HB3 -0.91 0.07 0.01 -0.04 2.97 2.10 2oqhB1 ALA 176 H -0.14 0.12 -0.02 -0.55 8.40 7.81 2oqhB1 ALA 176 HA -0.10 0.12 0.37 -0.75 4.34 3.99 2oqhB1 ALA 176 HB3 -0.06 0.02 0.05 -0.04 1.41 1.37 2oqhB1 GLY 177 H -0.02 0.04 -0.40 -0.55 8.43 7.51 2oqhB1 GLY 177 HA2 0.00 0.09 0.42 -0.51 4.01 4.02 2oqhB1 GLY 177 HA3 0.02 0.04 0.25 -0.51 4.01 3.80 2oqhB1 ASP 178 H 0.06 0.49 -0.06 -0.55 8.40 8.34 2oqhB1 ASP 178 HA 0.11 0.01 0.35 -0.75 4.63 4.35 2oqhB1 ASP 178 HB2 0.26 0.13 0.17 -0.04 2.71 3.23 2oqhB1 ASP 178 HB3 0.32 -0.00 -0.02 -0.04 2.70 2.97 2oqhB1 VAL 179 H 0.01 0.54 -0.18 -0.55 8.24 8.05 2oqhB1 VAL 179 HA 0.05 0.04 0.31 -0.75 4.13 3.78 2oqhB1 VAL 179 HB -0.04 0.08 0.11 -0.04 2.12 2.23 2oqhB1 VAL 179 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.74 2oqhB1 VAL 179 HG23 -0.07 0.03 -0.02 -0.04 0.95 0.85 2oqhB1 ALA 180 H 0.01 0.40 -0.19 -0.55 8.40 8.07 2oqhB1 ALA 180 HA 0.01 0.01 0.39 -0.75 4.34 3.99 2oqhB1 ALA 180 HB3 0.00 0.02 0.12 -0.04 1.41 1.52 2oqhB1 ILE 181 H 0.03 0.56 -0.16 -0.55 8.25 8.13 2oqhB1 ILE 181 HA 0.02 -0.01 0.41 -0.75 4.18 3.85 2oqhB1 ILE 181 HB 0.05 0.14 0.17 -0.04 1.89 2.20 2oqhB1 ILE 181 HG12 0.02 -0.02 -0.14 -0.04 1.49 1.31 2oqhB1 ILE 181 HG13 0.03 0.18 0.02 -0.04 1.21 1.41 2oqhB1 ILE 181 HG23 0.03 0.01 -0.17 -0.04 0.93 0.75 2oqhB1 ILE 181 HD13 0.04 -0.05 -0.12 -0.04 0.88 0.71 2oqhB1 LEU 182 H 0.05 0.54 -0.06 -0.55 8.37 8.35 2oqhB1 LEU 182 HA 0.02 -0.00 0.34 -0.75 4.35 3.95 2oqhB1 LEU 182 HB2 0.05 0.09 0.08 -0.04 1.64 1.82 2oqhB1 LEU 182 HB3 0.04 0.02 -0.05 -0.04 1.64 1.61 2oqhB1 LEU 182 HG 0.07 0.02 0.02 -0.04 1.64 1.71 2oqhB1 LEU 182 HD13 0.12 -0.03 -0.14 -0.04 0.93 0.83 2oqhB1 LEU 182 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 2oqhB1 ARG 183 H 0.02 0.52 -0.25 -0.55 8.46 8.19 2oqhB1 ARG 183 HA 0.01 0.05 0.41 -0.75 4.34 4.06 2oqhB1 ARG 183 HB2 0.01 0.10 0.16 -0.04 1.90 2.13 2oqhB1 ARG 183 HB3 0.01 -0.07 -0.01 -0.04 1.80 1.69 2oqhB1 ARG 183 HG2 0.01 -0.00 0.00 -0.04 1.67 1.64 2oqhB1 ARG 183 HG3 0.01 0.12 0.01 -0.04 1.67 1.77 2oqhB1 ARG 183 HD2 0.00 -0.06 -0.13 -0.04 3.22 2.99 2oqhB1 ARG 183 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.10 2oqhB1 ALA 184 H 0.01 0.47 -0.14 -0.55 8.40 8.20 2oqhB1 ALA 184 HA 0.01 -0.02 0.43 -0.75 4.34 4.00 2oqhB1 ALA 184 HB3 0.01 0.03 -0.00 -0.04 1.41 1.41 2oqhB1 VAL 185 H 0.01 0.56 -0.03 -0.55 8.24 8.23 2oqhB1 VAL 185 HA 0.00 0.01 0.42 -0.75 4.13 3.81 2oqhB1 VAL 185 HB 0.01 0.06 0.08 -0.04 2.12 2.22 2oqhB1 VAL 185 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 2oqhB1 VAL 185 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 2oqhB1 ARG 186 H 0.00 0.55 -0.22 -0.55 8.46 8.25 2oqhB1 ARG 186 HA -0.01 0.17 0.31 -0.75 4.34 4.06 2oqhB1 ARG 186 HB2 0.00 -0.00 0.08 -0.04 1.90 1.94 2oqhB1 ARG 186 HB3 0.00 0.04 0.13 -0.04 1.80 1.93 2oqhB1 ARG 186 HG2 0.00 -0.04 0.00 -0.04 1.67 1.60 2oqhB1 ARG 186 HG3 0.00 -0.06 -0.33 -0.04 1.67 1.23 2oqhB1 ARG 186 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.19 2oqhB1 ARG 186 HD3 -0.01 0.04 0.05 -0.04 3.22 3.26 2oqhB1 GLU 187 H 0.00 0.41 -0.22 -0.55 8.60 8.25 2oqhB1 GLU 187 HA 0.00 -0.01 0.36 -0.75 4.29 3.88 2oqhB1 GLU 187 HB2 0.00 0.02 0.13 -0.04 2.09 2.21 2oqhB1 GLU 187 HB3 0.00 0.13 0.16 -0.04 1.99 2.25 2oqhB1 GLU 187 HG2 0.00 -0.09 -0.03 -0.04 2.34 2.19 2oqhB1 GLU 187 HG3 0.00 0.01 -0.20 -0.04 2.34 2.11 2oqhB1 ALA 188 H -0.00 0.47 -0.28 -0.55 8.40 8.04 2oqhB1 ALA 188 HA -0.00 -0.02 0.47 -0.75 4.34 4.03 2oqhB1 ALA 188 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.39 2oqhB1 LEU 189 H -0.01 0.43 -0.39 -0.55 8.37 7.85 2oqhB1 LEU 189 HA -0.01 0.06 0.78 -0.75 4.35 4.43 2oqhB1 LEU 189 HB2 -0.02 0.13 0.13 -0.04 1.64 1.84 2oqhB1 LEU 189 HB3 -0.02 -0.14 0.10 -0.04 1.64 1.54 2oqhB1 LEU 189 HG -0.02 -0.02 -0.55 -0.04 1.64 1.02 2oqhB1 LEU 189 HD13 -0.03 -0.02 -0.23 -0.04 0.93 0.60 2oqhB1 LEU 189 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2oqhB1 PRO 190 HA -0.01 0.18 0.49 -0.51 4.44 4.60 2oqhB1 PRO 190 HB2 -0.00 -0.05 0.02 -0.04 2.28 2.20 2oqhB1 PRO 190 HB3 -0.00 0.05 0.11 -0.04 2.02 2.13 2oqhB1 PRO 190 HG2 -0.01 -0.07 0.03 -0.04 2.03 1.94 2oqhB1 PRO 190 HG3 -0.00 -0.02 0.04 -0.04 2.03 2.00 2oqhB1 PRO 190 HD2 -0.01 0.08 0.00 -0.04 3.68 3.71 2oqhB1 PRO 190 HD3 -0.00 0.35 -0.19 -0.04 3.65 3.76 2oqhB1 GLY 191 H -0.01 0.02 -0.30 -0.55 8.43 7.59 2oqhB1 GLY 191 HA2 -0.01 0.23 0.88 -0.51 4.01 4.60 2oqhB1 GLY 191 HA3 -0.01 -0.08 0.27 -0.51 4.01 3.67 2oqhB1 VAL 192 H -0.01 0.23 -0.15 -0.55 8.24 7.76 2oqhB1 VAL 192 HA -0.01 0.13 0.60 -0.75 4.13 4.10 2oqhB1 VAL 192 HB -0.02 -0.09 0.01 -0.04 2.12 1.98 2oqhB1 VAL 192 HG13 -0.03 0.06 -0.22 -0.04 0.97 0.73 2oqhB1 VAL 192 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 2oqhB1 ASN 193 H -0.02 0.41 0.32 -0.55 8.53 8.69 2oqhB1 ASN 193 HA -0.04 0.12 0.63 -0.75 4.76 4.71 2oqhB1 ASN 193 HB2 -0.04 0.03 0.28 -0.04 2.88 3.11 2oqhB1 ASN 193 HB3 -0.09 -0.07 0.04 -0.04 2.79 2.63 2oqhB1 ASN 193 HD21 -0.01 -0.00 0.05 -0.04 7.03 7.02 2oqhB1 ASN 193 HD22 -0.01 -0.06 0.02 -0.04 7.74 7.64 2oqhB1 LEU 194 H -0.06 0.24 0.32 -0.55 8.37 8.32 2oqhB1 LEU 194 HA -0.07 0.27 1.10 -0.75 4.35 4.89 2oqhB1 LEU 194 HB2 -0.03 0.15 -0.06 -0.04 1.64 1.65 2oqhB1 LEU 194 HB3 -0.03 0.02 0.11 -0.04 1.64 1.70 2oqhB1 LEU 194 HG -0.02 -0.07 -0.14 -0.04 1.64 1.38 2oqhB1 LEU 194 HD13 -0.03 0.01 0.01 -0.04 0.93 0.89 2oqhB1 LEU 194 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 2oqhB1 ARG 195 H -0.08 0.56 0.45 -0.55 8.46 8.84 2oqhB1 ARG 195 HA -0.11 0.27 0.96 -0.75 4.34 4.70 2oqhB1 ARG 195 HB2 -0.11 -0.11 -0.04 -0.04 1.90 1.61 2oqhB1 ARG 195 HB3 -0.20 0.02 0.05 -0.04 1.80 1.63 2oqhB1 ARG 195 HG2 -0.83 0.01 -0.20 -0.04 1.67 0.61 2oqhB1 ARG 195 HG3 -0.28 -0.04 -0.55 -0.04 1.67 0.76 2oqhB1 ARG 195 HD2 -0.14 -0.06 -0.26 -0.04 3.22 2.72 2oqhB1 ARG 195 HD3 -0.47 -0.02 -0.21 -0.04 3.22 2.48 2oqhB1 VAL 196 H 0.02 0.41 0.32 -0.55 8.24 8.44 2oqhB1 VAL 196 HA 0.01 0.17 0.88 -0.75 4.13 4.43 2oqhB1 VAL 196 HB 0.06 0.08 -0.12 -0.04 2.12 2.09 2oqhB1 VAL 196 HG13 0.07 0.01 -0.01 -0.04 0.97 1.00 2oqhB1 VAL 196 HG23 0.05 -0.02 -0.10 -0.04 0.95 0.84 2oqhB1 ASP 197 H -0.03 0.64 0.25 -0.55 8.40 8.70 2oqhB1 ASP 197 HA -0.11 0.47 1.00 -0.75 4.63 5.24 2oqhB1 ASP 197 HB2 0.07 0.03 -0.15 -0.04 2.71 2.62 2oqhB1 ASP 197 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 2oqhB1 PRO 198 HA -0.22 0.14 0.53 -0.51 4.44 4.38 2oqhB1 PRO 198 HB2 -1.04 -0.06 0.02 -0.04 2.28 1.16 2oqhB1 PRO 198 HB3 -0.99 -0.05 -0.00 -0.04 2.02 0.93 2oqhB1 PRO 198 HG2 -0.84 0.15 0.09 -0.04 2.03 1.38 2oqhB1 PRO 198 HG3 -2.47 0.00 0.02 -0.04 2.03 -0.46 2oqhB1 PRO 198 HD2 -0.41 0.55 0.04 -0.04 3.68 3.82 2oqhB1 PRO 198 HD3 -0.59 0.03 -0.17 -0.04 3.65 2.88 2oqhB1 ASN 199 H -0.15 0.09 -0.49 -0.55 8.53 7.44 2oqhB1 ASN 199 HA -0.07 0.01 0.24 -0.75 4.76 4.19 2oqhB1 ASN 199 HB2 -0.04 0.09 -0.30 -0.04 2.88 2.59 2oqhB1 ASN 199 HB3 -0.02 -0.02 0.14 -0.04 2.79 2.85 2oqhB1 ASN 199 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 2oqhB1 ASN 199 HD22 -0.01 0.04 -0.15 -0.04 7.74 7.58 2oqhB1 ALA 200 H -0.17 0.93 -0.08 -0.55 8.40 8.53 2oqhB1 ALA 200 HA -0.08 -0.00 -0.41 -0.75 4.34 3.09 2oqhB1 ALA 200 HB3 -0.03 0.01 -0.24 -0.04 1.41 1.11 2oqhB1 ALA 201 H -0.19 0.30 -0.54 -0.55 8.40 7.43 2oqhB1 ALA 201 HA 0.04 0.08 0.52 -0.75 4.34 4.22 2oqhB1 ALA 201 HB3 0.02 -0.03 -0.05 -0.04 1.41 1.31 2oqhB1 TRP 202 H 0.02 0.47 -0.07 -0.55 7.97 7.85 2oqhB1 TRP 202 HA 0.01 0.06 0.79 -0.75 4.62 4.72 2oqhB1 TRP 202 HB2 0.01 0.16 -0.06 -0.04 3.23 3.30 2oqhB1 TRP 202 HB3 0.01 -0.13 -0.06 -0.04 3.23 3.01 2oqhB1 TRP 202 HD1 0.01 0.01 -0.32 -0.04 7.22 6.88 2oqhB1 TRP 202 HE1 0.01 0.31 -0.04 -0.04 10.20 10.44 2oqhB1 TRP 202 HE3 0.01 -0.02 -0.05 -0.04 7.59 7.49 2oqhB1 TRP 202 HZ2 0.02 -0.06 -0.03 -0.04 7.44 7.32 2oqhB1 TRP 202 HZ3 0.02 0.06 -0.06 -0.04 7.13 7.11 2oqhB1 TRP 202 HH2 0.02 0.05 -0.10 -0.04 7.19 7.11 2oqhB1 SER 203 H 0.15 0.03 0.18 -0.55 8.46 8.27 2oqhB1 SER 203 HA 0.09 0.17 0.52 -0.75 4.49 4.51 2oqhB1 SER 203 HB2 0.04 0.02 0.18 -0.04 3.95 4.16 2oqhB1 SER 203 HB3 0.06 0.10 0.16 -0.04 3.93 4.20 2oqhB1 VAL 204 H 0.05 0.17 0.18 -0.55 8.24 8.09 2oqhB1 VAL 204 HA 0.09 0.15 0.41 -0.75 4.13 4.03 2oqhB1 VAL 204 HB 0.03 -0.00 0.15 -0.04 2.12 2.25 2oqhB1 VAL 204 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 2oqhB1 VAL 204 HG23 0.04 0.02 0.10 -0.04 0.95 1.06 2oqhB1 PRO 205 HA 0.01 0.15 0.43 -0.51 4.44 4.51 2oqhB1 PRO 205 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.25 2oqhB1 PRO 205 HB3 -0.00 0.09 0.07 -0.04 2.02 2.13 2oqhB1 PRO 205 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 2oqhB1 PRO 205 HG3 0.01 0.11 0.06 -0.04 2.03 2.17 2oqhB1 PRO 205 HD2 0.03 0.00 0.08 -0.04 3.68 3.74 2oqhB1 PRO 205 HD3 0.03 0.11 0.20 -0.04 3.65 3.94 2oqhB1 ASP 206 H 0.01 0.09 -0.35 -0.55 8.40 7.59 2oqhB1 ASP 206 HA -0.11 0.07 0.49 -0.75 4.63 4.33 2oqhB1 ASP 206 HB2 -0.03 -0.04 0.11 -0.04 2.71 2.72 2oqhB1 ASP 206 HB3 -0.28 0.00 0.05 -0.04 2.70 2.43 2oqhB1 SER 207 H 0.09 0.43 -0.35 -0.55 8.46 8.09 2oqhB1 SER 207 HA 0.31 -0.01 0.38 -0.75 4.49 4.41 2oqhB1 SER 207 HB2 0.15 0.12 0.11 -0.04 3.95 4.29 2oqhB1 SER 207 HB3 0.25 -0.01 -0.06 -0.04 3.93 4.06 2oqhB1 VAL 208 H 0.04 0.49 -0.16 -0.55 8.24 8.05 2oqhB1 VAL 208 HA 0.04 0.10 0.47 -0.75 4.13 3.99 2oqhB1 VAL 208 HB 0.01 0.05 0.14 -0.04 2.12 2.27 2oqhB1 VAL 208 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 2oqhB1 VAL 208 HG23 0.03 0.05 -0.00 -0.04 0.95 0.99 2oqhB1 ARG 209 H -0.04 0.41 -0.15 -0.55 8.46 8.13 2oqhB1 ARG 209 HA -0.04 0.06 0.39 -0.75 4.34 4.00 2oqhB1 ARG 209 HB2 -0.11 0.01 0.18 -0.04 1.90 1.94 2oqhB1 ARG 209 HB3 -0.09 -0.04 -0.01 -0.04 1.80 1.62 2oqhB1 ARG 209 HG2 -0.04 -0.00 0.03 -0.04 1.67 1.61 2oqhB1 ARG 209 HG3 -0.04 0.16 0.08 -0.04 1.67 1.83 2oqhB1 ARG 209 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.10 2oqhB1 ARG 209 HD3 -0.07 -0.06 -0.04 -0.04 3.22 3.02 2oqhB1 ALA 210 H -0.18 0.58 -0.10 -0.55 8.40 8.14 2oqhB1 ALA 210 HA -0.15 0.01 0.38 -0.75 4.34 3.83 2oqhB1 ALA 210 HB3 -0.49 -0.01 0.04 -0.04 1.41 0.91 2oqhB1 GLY 211 H 0.04 0.61 -0.21 -0.55 8.43 8.32 2oqhB1 GLY 211 HA2 0.12 -0.01 0.28 -0.51 4.01 3.88 2oqhB1 GLY 211 HA3 0.09 0.13 0.28 -0.51 4.01 4.00 2oqhB1 ILE 212 H 0.01 0.58 -0.25 -0.55 8.25 8.04 2oqhB1 ILE 212 HA 0.02 0.02 0.42 -0.75 4.18 3.88 2oqhB1 ILE 212 HB -0.01 0.10 0.14 -0.04 1.89 2.08 2oqhB1 ILE 212 HG12 0.01 -0.00 0.03 -0.04 1.49 1.48 2oqhB1 ILE 212 HG13 0.01 0.21 0.10 -0.04 1.21 1.49 2oqhB1 ILE 212 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.75 2oqhB1 ILE 212 HD13 -0.00 -0.05 -0.06 -0.04 0.88 0.73 2oqhB1 ALA 213 H -0.02 0.42 -0.20 -0.55 8.40 8.05 2oqhB1 ALA 213 HA -0.01 0.00 0.45 -0.75 4.34 4.03 2oqhB1 ALA 213 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 2oqhB1 LEU 214 H 0.03 0.42 -0.43 -0.55 8.37 7.84 2oqhB1 LEU 214 HA 0.03 0.09 0.65 -0.75 4.35 4.37 2oqhB1 LEU 214 HB2 0.08 0.11 0.02 -0.04 1.64 1.81 2oqhB1 LEU 214 HB3 0.07 -0.06 -0.00 -0.04 1.64 1.61 2oqhB1 LEU 214 HG 0.05 0.11 -0.12 -0.04 1.64 1.64 2oqhB1 LEU 214 HD13 0.22 -0.04 -0.18 -0.04 0.93 0.89 2oqhB1 LEU 214 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 2oqhB1 GLU 215 H 0.02 0.40 -0.22 -0.55 8.60 8.25 2oqhB1 GLU 215 HA 0.03 0.07 0.35 -0.75 4.29 3.98 2oqhB1 GLU 215 HB2 0.01 0.04 0.13 -0.04 2.09 2.24 2oqhB1 GLU 215 HB3 0.02 0.00 0.08 -0.04 1.99 2.05 2oqhB1 GLU 215 HG2 0.03 0.02 -0.08 -0.04 2.34 2.26 2oqhB1 GLU 215 HG3 0.03 0.23 0.16 -0.04 2.34 2.72 2oqhB1 GLU 216 H 0.01 0.19 -0.33 -0.55 8.60 7.93 2oqhB1 GLU 216 HA 0.01 0.07 0.37 -0.75 4.29 3.99 2oqhB1 GLU 216 HB2 0.01 -0.03 0.11 -0.04 2.09 2.13 2oqhB1 GLU 216 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 2oqhB1 GLU 216 HG2 0.01 0.17 -0.01 -0.04 2.34 2.47 2oqhB1 GLU 216 HG3 0.01 0.05 -0.30 -0.04 2.34 2.05 2oqhB1 LEU 217 H 0.02 0.46 -0.52 -0.55 8.37 7.78 2oqhB1 LEU 217 HA 0.01 0.17 0.71 -0.75 4.35 4.48 2oqhB1 LEU 217 HB2 0.02 0.02 -0.05 -0.04 1.64 1.59 2oqhB1 LEU 217 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 2oqhB1 LEU 217 HG 0.02 -0.01 -0.06 -0.04 1.64 1.55 2oqhB1 LEU 217 HD13 0.02 0.01 -0.22 -0.04 0.93 0.70 2oqhB1 LEU 217 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 2oqhB1 ASP 218 H 0.01 0.38 -0.19 -0.55 8.40 8.05 2oqhB1 ASP 218 HA 0.01 0.04 0.36 -0.75 4.63 4.29 2oqhB1 ASP 218 HB2 0.01 -0.04 -0.02 -0.04 2.71 2.62 2oqhB1 ASP 218 HB3 0.00 0.11 -0.07 -0.04 2.70 2.70 2oqhB1 LEU 219 H 0.02 0.01 -0.12 -0.55 8.37 7.74 2oqhB1 LEU 219 HA -0.02 0.11 0.49 -0.75 4.35 4.18 2oqhB1 LEU 219 HB2 0.03 -0.08 -0.11 -0.04 1.64 1.45 2oqhB1 LEU 219 HB3 -0.01 0.06 0.03 -0.04 1.64 1.67 2oqhB1 LEU 219 HG 0.03 0.04 -0.12 -0.04 1.64 1.54 2oqhB1 LEU 219 HD13 0.06 -0.04 -0.14 -0.04 0.93 0.77 2oqhB1 LEU 219 HD23 0.00 0.01 -0.22 -0.04 0.89 0.64 2oqhB1 GLU 220 H -0.10 0.51 0.37 -0.55 8.60 8.83 2oqhB1 GLU 220 HA -0.03 0.07 0.45 -0.75 4.29 4.03 2oqhB1 GLU 220 HB2 -0.12 -0.04 0.11 -0.04 2.09 2.00 2oqhB1 GLU 220 HB3 -0.36 -0.02 -0.01 -0.04 1.99 1.56 2oqhB1 GLU 220 HG2 -0.14 -0.02 -0.29 -0.04 2.34 1.84 2oqhB1 GLU 220 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 2oqhB1 TYR 221 H -0.15 0.22 0.01 -0.55 8.29 7.82 2oqhB1 TYR 221 HA -0.00 0.22 0.17 -0.75 4.56 4.20 2oqhB1 TYR 221 HB2 -0.03 0.01 -0.13 -0.04 3.06 2.87 2oqhB1 TYR 221 HB3 -0.02 0.24 0.08 -0.04 2.98 3.24 2oqhB1 TYR 221 HD2 -0.03 0.05 -0.47 -0.04 7.15 6.65 2oqhB1 TYR 221 HE2 -0.02 -0.02 -0.23 -0.04 6.85 6.53 2oqhB1 LEU 222 H 0.15 0.77 0.22 -0.55 8.37 8.97 2oqhB1 LEU 222 HA 0.10 0.05 0.81 -0.75 4.35 4.56 2oqhB1 LEU 222 HB2 0.10 0.02 -0.03 -0.04 1.64 1.69 2oqhB1 LEU 222 HB3 0.08 0.08 0.10 -0.04 1.64 1.87 2oqhB1 LEU 222 HG 0.04 -0.05 -0.18 -0.04 1.64 1.41 2oqhB1 LEU 222 HD13 0.06 0.01 -0.03 -0.04 0.93 0.92 2oqhB1 LEU 222 HD23 0.17 0.00 -0.07 -0.04 0.89 0.96 2oqhB1 GLU 223 H 0.07 0.67 0.30 -0.55 8.60 9.09 2oqhB1 GLU 223 HA -0.01 0.26 0.98 -0.75 4.29 4.77 2oqhB1 GLU 223 HB2 0.29 0.02 -0.14 -0.04 2.09 2.22 2oqhB1 GLU 223 HB3 0.09 -0.05 0.08 -0.04 1.99 2.08 2oqhB1 GLU 223 HG2 0.07 -0.05 -0.28 -0.04 2.34 2.03 2oqhB1 GLU 223 HG3 0.04 0.00 -0.33 -0.04 2.34 2.01 2oqhB1 ASP 224 H -0.05 0.74 0.36 -0.55 8.40 8.90 2oqhB1 ASP 224 HA -0.06 0.14 0.41 -0.75 4.63 4.37 2oqhB1 ASP 224 HB2 -0.06 -0.04 -0.12 -0.04 2.71 2.44 2oqhB1 ASP 224 HB3 -0.07 -0.03 0.10 -0.04 2.70 2.66 2oqhB1 PRO 225 HA -0.59 0.01 0.48 -0.51 4.44 3.83 2oqhB1 PRO 225 HB2 0.25 -0.03 -0.06 -0.04 2.28 2.41 2oqhB1 PRO 225 HB3 -0.09 0.03 -0.01 -0.04 2.02 1.91 2oqhB1 PRO 225 HG2 0.04 0.00 0.00 -0.04 2.03 2.04 2oqhB1 PRO 225 HG3 0.07 0.10 -0.06 -0.04 2.03 2.10 2oqhB1 PRO 225 HD2 -0.03 0.16 0.06 -0.04 3.68 3.82 2oqhB1 PRO 225 HD3 -0.06 0.12 -0.47 -0.04 3.65 3.20 2oqhB1 CYS 226 H -0.02 0.20 -0.16 -0.55 8.50 7.97 2oqhB1 CYS 226 HA 0.03 0.30 0.76 -0.75 4.58 4.92 2oqhB1 CYS 226 HB2 0.06 -0.10 0.06 -0.04 2.97 2.95 2oqhB1 CYS 226 HB3 0.12 0.01 -0.37 -0.04 2.97 2.68 2oqhB1 VAL 227 H 0.02 0.13 0.15 -0.55 8.24 7.99 2oqhB1 VAL 227 HA -0.02 0.14 0.68 -0.75 4.13 4.18 2oqhB1 VAL 227 HB 0.01 -0.06 0.10 -0.04 2.12 2.13 2oqhB1 VAL 227 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.88 2oqhB1 VAL 227 HG23 0.00 0.04 0.05 -0.04 0.95 1.01 2oqhB1 GLY 228 H -0.03 0.13 0.14 -0.55 8.43 8.12 2oqhB1 GLY 228 HA2 -0.03 0.02 0.43 -0.51 4.01 3.92 2oqhB1 GLY 228 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.83 2oqhB1 ILE 229 H -0.03 0.11 0.16 -0.55 8.25 7.94 2oqhB1 ILE 229 HA -0.04 0.15 0.39 -0.75 4.18 3.92 2oqhB1 ILE 229 HB -0.03 -0.12 0.10 -0.04 1.89 1.80 2oqhB1 ILE 229 HG12 -0.06 0.06 -0.01 -0.04 1.49 1.43 2oqhB1 ILE 229 HG13 -0.05 -0.10 0.13 -0.04 1.21 1.15 2oqhB1 ILE 229 HG23 -0.05 0.03 -0.21 -0.04 0.93 0.66 2oqhB1 ILE 229 HD13 -0.05 -0.00 0.01 -0.04 0.88 0.80 2oqhB1 GLU 230 H -0.02 -0.07 -0.10 -0.55 8.60 7.86 2oqhB1 GLU 230 HA -0.01 0.16 0.39 -0.75 4.29 4.07 2oqhB1 GLU 230 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 2oqhB1 GLU 230 HB3 -0.01 -0.10 0.08 -0.04 1.99 1.92 2oqhB1 GLU 230 HG2 -0.00 -0.05 -0.04 -0.04 2.34 2.21 2oqhB1 GLU 230 HG3 0.00 -0.01 -0.28 -0.04 2.34 2.01 2oqhB1 GLY 231 H -0.00 0.06 -0.21 -0.55 8.43 7.73 2oqhB1 GLY 231 HA2 0.01 -0.06 0.26 -0.51 4.01 3.71 2oqhB1 GLY 231 HA3 0.01 0.13 0.23 -0.51 4.01 3.87 2oqhB1 ALA 233 HA -0.01 0.11 0.42 -0.75 4.34 4.11 2oqhB1 ALA 233 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2oqhB1 GLN 234 H 0.00 0.50 -0.80 -0.55 8.47 7.63 2oqhB1 GLN 234 HA 0.01 0.01 0.45 -0.75 4.36 4.08 2oqhB1 GLN 234 HB2 0.02 0.13 0.19 -0.04 2.15 2.44 2oqhB1 GLN 234 HB3 0.01 -0.14 0.04 -0.04 2.02 1.90 2oqhB1 GLN 234 HG2 0.00 0.29 0.04 -0.04 2.40 2.70 2oqhB1 GLN 234 HG3 0.01 -0.15 -0.01 -0.04 2.39 2.19 2oqhB1 GLN 234 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 2oqhB1 GLN 234 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 2oqhB1 VAL 235 H 0.02 0.56 0.23 -0.55 8.24 8.50 2oqhB1 VAL 235 HA 0.04 -0.05 0.42 -0.75 4.13 3.78 2oqhB1 VAL 235 HB 0.03 0.10 -0.02 -0.04 2.12 2.20 2oqhB1 VAL 235 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.83 2oqhB1 VAL 235 HG23 0.07 0.03 0.00 -0.04 0.95 1.01 2oqhB1 LYS 236 H 0.01 0.22 -0.22 -0.55 8.42 7.87 2oqhB1 LYS 236 HA 0.02 0.06 0.38 -0.75 4.32 4.02 2oqhB1 LYS 236 HB2 -0.00 -0.05 0.04 -0.04 1.87 1.82 2oqhB1 LYS 236 HB3 -0.00 0.25 0.15 -0.04 1.79 2.14 2oqhB1 LYS 236 HG2 0.00 0.05 -0.17 -0.04 1.46 1.30 2oqhB1 LYS 236 HG3 0.01 -0.06 0.01 -0.04 1.46 1.38 2oqhB1 LYS 236 HD2 -0.01 -0.17 -0.21 -0.04 1.69 1.26 2oqhB1 LYS 236 HD3 -0.02 0.05 -0.48 -0.04 1.68 1.19 2oqhB1 LYS 236 HE2 -0.02 0.10 -0.29 -0.04 2.99 2.74 2oqhB1 LYS 236 HE3 -0.01 0.13 -0.14 -0.04 2.99 2.93 2oqhB1 ALA 237 H 0.01 0.36 -0.35 -0.55 8.40 7.87 2oqhB1 ALA 237 HA 0.01 0.05 0.43 -0.75 4.34 4.07 2oqhB1 ALA 237 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 2oqhB1 LYS 238 H 0.02 0.29 -0.25 -0.55 8.42 7.92 2oqhB1 LYS 238 HA 0.01 0.15 0.94 -0.75 4.32 4.67 2oqhB1 LYS 238 HB2 0.02 0.07 0.15 -0.04 1.87 2.06 2oqhB1 LYS 238 HB3 0.01 -0.09 -0.02 -0.04 1.79 1.65 2oqhB1 LYS 238 HG2 0.01 0.03 -0.16 -0.04 1.46 1.30 2oqhB1 LYS 238 HG3 0.01 -0.09 -0.01 -0.04 1.46 1.32 2oqhB1 LYS 238 HD2 0.01 -0.07 0.01 -0.04 1.69 1.59 2oqhB1 LYS 238 HD3 0.01 0.08 0.06 -0.04 1.68 1.80 2oqhB1 LYS 238 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.92 2oqhB1 LYS 238 HE3 0.01 0.05 -0.03 -0.04 2.99 2.97 2oqhB1 VAL 239 H 0.03 0.69 0.17 -0.55 8.24 8.58 2oqhB1 VAL 239 HA 0.03 0.01 0.61 -0.75 4.13 4.03 2oqhB1 VAL 239 HB 0.05 0.11 0.06 -0.04 2.12 2.30 2oqhB1 VAL 239 HG13 0.06 -0.03 -0.28 -0.04 0.97 0.68 2oqhB1 VAL 239 HG23 0.05 -0.02 0.01 -0.04 0.95 0.96 2oqhB1 ARG 240 H 0.02 0.11 0.08 -0.55 8.46 8.12 2oqhB1 ARG 240 HA 0.02 0.22 0.63 -0.75 4.34 4.45 2oqhB1 ARG 240 HB2 0.02 -0.06 0.20 -0.04 1.90 2.02 2oqhB1 ARG 240 HB3 0.02 -0.00 0.16 -0.04 1.80 1.94 2oqhB1 ARG 240 HG2 0.01 0.07 -0.08 -0.04 1.67 1.64 2oqhB1 ARG 240 HG3 0.01 0.08 -0.06 -0.04 1.67 1.65 2oqhB1 ARG 240 HD2 0.01 -0.02 0.01 -0.04 3.22 3.19 2oqhB1 ARG 240 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2oqhB1 ILE 241 H 0.03 0.57 -0.23 -0.55 8.25 8.08 2oqhB1 ILE 241 HA 0.04 0.21 0.65 -0.75 4.18 4.33 2oqhB1 ILE 241 HB 0.06 -0.08 -0.15 -0.04 1.89 1.68 2oqhB1 ILE 241 HG12 0.04 0.11 -0.16 -0.04 1.49 1.44 2oqhB1 ILE 241 HG13 0.04 -0.15 -0.65 -0.04 1.21 0.41 2oqhB1 ILE 241 HG23 0.07 0.04 -0.20 -0.04 0.93 0.80 2oqhB1 ILE 241 HD13 0.07 -0.02 -0.19 -0.04 0.88 0.69 2oqhB1 PRO 242 HA 0.03 0.03 0.47 -0.51 4.44 4.46 2oqhB1 PRO 242 HB2 0.12 0.09 0.15 -0.04 2.28 2.60 2oqhB1 PRO 242 HB3 0.04 0.00 0.07 -0.04 2.02 2.10 2oqhB1 PRO 242 HG2 0.06 0.14 0.09 -0.04 2.03 2.29 2oqhB1 PRO 242 HG3 0.04 -0.01 0.04 -0.04 2.03 2.06 2oqhB1 PRO 242 HD2 0.07 0.21 0.01 -0.04 3.68 3.92 2oqhB1 PRO 242 HD3 0.04 0.11 0.11 -0.04 3.65 3.87 2oqhB1 LEU 243 H -0.00 0.14 0.27 -0.55 8.37 8.23 2oqhB1 LEU 243 HA 0.01 0.22 0.98 -0.75 4.35 4.81 2oqhB1 LEU 243 HB2 0.01 0.11 0.10 -0.04 1.64 1.82 2oqhB1 LEU 243 HB3 -0.02 -0.08 0.22 -0.04 1.64 1.72 2oqhB1 LEU 243 HG -0.03 -0.01 -0.02 -0.04 1.64 1.53 2oqhB1 LEU 243 HD13 0.02 0.04 0.03 -0.04 0.93 0.97 2oqhB1 LEU 243 HD23 -0.00 0.06 -0.01 -0.04 0.89 0.89 2oqhB1 CYS 244 H -0.08 0.69 0.39 -0.55 8.50 8.95 2oqhB1 CYS 244 HA -0.24 0.42 1.06 -0.75 4.58 5.07 2oqhB1 CYS 244 HB2 -0.89 0.05 -0.26 -0.04 2.97 1.82 2oqhB1 CYS 244 HB3 -0.55 -0.06 -0.20 -0.04 2.97 2.13 2oqhB1 THR 245 H -0.16 0.45 0.27 -0.55 8.28 8.29 2oqhB1 THR 245 HA -0.03 0.01 0.76 -0.75 4.39 4.37 2oqhB1 THR 245 HB -0.06 0.10 -0.18 -0.04 4.32 4.14 2oqhB1 THR 245 HG23 -0.04 0.04 -0.09 -0.04 1.22 1.10 2oqhB1 ASN 246 H -0.01 0.13 0.11 -0.55 8.53 8.21 2oqhB1 ASN 246 HA 0.04 0.32 0.49 -0.75 4.76 4.86 2oqhB1 ASN 246 HB2 -0.21 0.01 0.04 -0.04 2.88 2.68 2oqhB1 ASN 246 HB3 0.10 0.07 -0.07 -0.04 2.79 2.86 2oqhB1 ASN 246 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.88 2oqhB1 ASN 246 HD22 -0.15 0.03 0.03 -0.04 7.74 7.60 2oqhB1 CYS 248 HA -0.08 -0.08 0.18 -0.75 4.58 3.85 2oqhB1 CYS 248 HB2 -0.05 -0.15 -0.12 -0.04 2.97 2.60 2oqhB1 CYS 248 HB3 -0.05 0.00 -0.08 -0.04 2.97 2.80 2oqhB1 VAL 249 H -0.05 0.25 -0.24 -0.55 8.24 7.65 2oqhB1 VAL 249 HA -0.07 0.08 0.68 -0.75 4.13 4.07 2oqhB1 VAL 249 HB 0.05 0.03 0.02 -0.04 2.12 2.18 2oqhB1 VAL 249 HG13 0.25 -0.01 -0.22 -0.04 0.97 0.94 2oqhB1 VAL 249 HG23 -0.07 0.03 -0.26 -0.04 0.95 0.61 2oqhB1 VAL 250 H -0.31 0.12 -0.09 -0.55 8.24 7.42 2oqhB1 VAL 250 HA -0.53 0.28 0.78 -0.75 4.13 3.91 2oqhB1 VAL 250 HB -0.65 0.03 0.09 -0.04 2.12 1.56 2oqhB1 VAL 250 HG13 -0.25 0.01 -0.33 -0.04 0.97 0.36 2oqhB1 VAL 250 HG23 -0.36 -0.01 -0.14 -0.04 0.95 0.39 2oqhB1 ARG 251 H -0.75 0.26 0.00 -0.55 8.46 7.42 2oqhB1 ARG 251 HA -1.62 0.17 0.45 -0.75 4.34 2.59 2oqhB1 ARG 251 HB2 -0.28 -0.04 0.08 -0.04 1.90 1.63 2oqhB1 ARG 251 HB3 -0.67 0.26 -0.08 -0.04 1.80 1.27 2oqhB1 ARG 251 HG2 -0.34 -0.10 -0.17 -0.04 1.67 1.02 2oqhB1 ARG 251 HG3 -0.17 -0.25 -0.21 -0.04 1.67 1.00 2oqhB1 ARG 251 HD2 -0.04 0.02 -0.07 -0.04 3.22 3.09 2oqhB1 ARG 251 HD3 -0.10 0.10 -0.12 -0.04 3.22 3.06 2oqhB1 PHE 252 H -0.01 0.25 0.12 -0.55 8.34 8.14 2oqhB1 PHE 252 HA 0.23 0.11 0.38 -0.75 4.62 4.59 2oqhB1 PHE 252 HB2 0.08 0.01 0.12 -0.04 3.15 3.32 2oqhB1 PHE 252 HB3 0.08 0.05 0.03 -0.04 3.06 3.18 2oqhB1 PHE 252 HD2 -0.09 0.01 0.02 -0.04 7.28 7.18 2oqhB1 PHE 252 HE2 -0.62 0.02 -0.07 -0.04 7.38 6.67 2oqhB1 PHE 252 HZ -0.34 0.12 -0.05 -0.04 7.32 7.01 2oqhB1 GLU 253 H 0.08 0.09 -0.24 -0.55 8.60 7.98 2oqhB1 GLU 253 HA 0.12 0.09 0.35 -0.75 4.29 4.10 2oqhB1 GLU 253 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.02 2oqhB1 GLU 253 HB3 0.04 0.05 0.02 -0.04 1.99 2.06 2oqhB1 GLU 253 HG2 0.07 0.04 0.01 -0.04 2.34 2.42 2oqhB1 GLU 253 HG3 0.10 0.02 0.01 -0.04 2.34 2.44 2oqhB1 ASP 254 H -0.01 0.30 -0.45 -0.55 8.40 7.69 2oqhB1 ASP 254 HA -0.01 0.12 0.59 -0.75 4.63 4.57 2oqhB1 ASP 254 HB2 -0.06 0.02 0.11 -0.04 2.71 2.74 2oqhB1 ASP 254 HB3 -0.06 0.16 0.16 -0.04 2.70 2.93 2oqhB1 PHE 255 H 0.24 0.23 -0.16 -0.55 8.34 8.10 2oqhB1 PHE 255 HA -0.01 0.04 0.31 -0.75 4.62 4.21 2oqhB1 PHE 255 HB2 0.12 -0.08 0.09 -0.04 3.15 3.24 2oqhB1 PHE 255 HB3 0.15 0.01 0.12 -0.04 3.06 3.30 2oqhB1 PHE 255 HD2 -0.01 -0.03 -0.17 -0.04 7.28 7.02 2oqhB1 PHE 255 HE2 -0.37 0.03 -0.13 -0.04 7.38 6.87 2oqhB1 PHE 255 HZ -0.04 0.14 -0.22 -0.04 7.32 7.16 2oqhB1 ALA 256 H 0.22 0.14 -0.06 -0.55 8.40 8.15 2oqhB1 ALA 256 HA -0.03 0.08 0.39 -0.75 4.34 4.03 2oqhB1 ALA 256 HB3 0.10 -0.01 0.05 -0.04 1.41 1.51 2oqhB1 PRO 257 HA -0.03 0.03 0.41 -0.51 4.44 4.34 2oqhB1 PRO 257 HB2 -0.03 0.07 0.04 -0.04 2.28 2.31 2oqhB1 PRO 257 HB3 -0.02 -0.06 0.05 -0.04 2.02 1.95 2oqhB1 PRO 257 HG2 0.01 0.07 0.10 -0.04 2.03 2.16 2oqhB1 PRO 257 HG3 0.01 -0.04 0.04 -0.04 2.03 2.00 2oqhB1 PRO 257 HD2 0.02 0.09 -0.46 -0.04 3.68 3.29 2oqhB1 PRO 257 HD3 0.05 -0.01 0.02 -0.04 3.65 3.66 2oqhB1 ALA 258 H -0.12 0.46 -0.29 -0.55 8.40 7.89 2oqhB1 ALA 258 HA -0.11 -0.02 0.25 -0.75 4.34 3.70 2oqhB1 ALA 258 HB3 -0.21 0.03 0.08 -0.04 1.41 1.26 2oqhB1 ARG 260 HA 0.01 -0.08 0.34 -0.75 4.34 3.86 2oqhB1 ARG 260 HB2 -0.02 0.05 0.08 -0.04 1.90 1.97 2oqhB1 ARG 260 HB3 0.00 -0.09 -0.00 -0.04 1.80 1.67 2oqhB1 ARG 260 HG2 0.04 -0.05 0.09 -0.04 1.67 1.71 2oqhB1 ARG 260 HG3 0.02 0.12 0.09 -0.04 1.67 1.85 2oqhB1 ARG 260 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.13 2oqhB1 ARG 260 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 2oqhB1 LEU 261 H -0.06 0.52 -1.06 -0.55 8.37 7.22 2oqhB1 LEU 261 HA -0.02 0.07 0.76 -0.75 4.35 4.41 2oqhB1 LEU 261 HB2 -0.04 0.05 0.00 -0.04 1.64 1.61 2oqhB1 LEU 261 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.59 2oqhB1 LEU 261 HG -0.03 0.19 -0.04 -0.04 1.64 1.72 2oqhB1 LEU 261 HD13 -0.02 -0.06 -0.09 -0.04 0.93 0.71 2oqhB1 LEU 261 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 2oqhB1 ASN 262 H -0.04 0.16 0.18 -0.55 8.53 8.28 2oqhB1 ASN 262 HA -0.04 0.01 0.34 -0.75 4.76 4.32 2oqhB1 ASN 262 HB2 -0.01 0.09 -0.16 -0.04 2.88 2.76 2oqhB1 ASN 262 HB3 -0.01 -0.02 0.16 -0.04 2.79 2.89 2oqhB1 ASN 262 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.97 2oqhB1 ASN 262 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 2oqhB1 ALA 263 H -0.08 0.43 0.07 -0.55 8.40 8.27 2oqhB1 ALA 263 HA -0.04 0.22 0.76 -0.75 4.34 4.53 2oqhB1 ALA 263 HB3 -0.07 -0.04 0.07 -0.04 1.41 1.34 2oqhB1 VAL 264 H -0.08 0.19 0.04 -0.55 8.24 7.83 2oqhB1 VAL 264 HA -0.05 0.17 0.84 -0.75 4.13 4.33 2oqhB1 VAL 264 HB -0.08 0.05 0.04 -0.04 2.12 2.08 2oqhB1 VAL 264 HG13 -0.07 -0.04 -0.35 -0.04 0.97 0.47 2oqhB1 VAL 264 HG23 -0.11 -0.01 -0.20 -0.04 0.95 0.58 2oqhB1 ASP 265 H -0.06 0.58 0.40 -0.55 8.40 8.77 2oqhB1 ASP 265 HA -0.02 0.24 0.93 -0.75 4.63 5.02 2oqhB1 ASP 265 HB2 -0.03 -0.04 0.19 -0.04 2.71 2.80 2oqhB1 ASP 265 HB3 -0.01 0.03 0.14 -0.04 2.70 2.82 2oqhB1 VAL 266 H -0.11 0.40 0.39 -0.55 8.24 8.37 2oqhB1 VAL 266 HA -0.09 0.29 0.83 -0.75 4.13 4.40 2oqhB1 VAL 266 HB -0.41 -0.12 -0.14 -0.04 2.12 1.41 2oqhB1 VAL 266 HG13 -0.29 -0.04 -0.33 -0.04 0.97 0.26 2oqhB1 VAL 266 HG23 -0.07 -0.01 -0.28 -0.04 0.95 0.55 2oqhB1 ILE 267 H -0.11 0.62 0.19 -0.55 8.25 8.40 2oqhB1 ILE 267 HA -0.10 0.09 1.10 -0.75 4.18 4.52 2oqhB1 ILE 267 HB -0.05 0.04 0.00 -0.04 1.89 1.84 2oqhB1 ILE 267 HG12 -0.02 -0.01 -0.17 -0.04 1.49 1.25 2oqhB1 ILE 267 HG13 -0.02 -0.00 -0.37 -0.04 1.21 0.78 2oqhB1 ILE 267 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.61 2oqhB1 ILE 267 HD13 0.16 -0.01 -0.15 -0.04 0.88 0.84 2oqhB1 HIS 268 H 0.03 0.63 0.29 -0.55 8.41 8.81 2oqhB1 HIS 268 HA -0.07 0.36 0.66 -0.75 4.63 4.83 2oqhB1 HIS 268 HB2 -0.03 0.09 -0.02 -0.04 3.26 3.26 2oqhB1 HIS 268 HB3 0.04 -0.09 -0.06 -0.04 3.20 3.05 2oqhB1 HIS 268 HD2 0.02 -0.11 -0.32 -0.04 6.97 6.51 2oqhB1 HIS 268 HE1 0.14 0.03 -0.24 -0.04 7.75 7.64 2oqhB1 GLY 269 H -0.04 0.85 0.40 -0.55 8.43 9.10 2oqhB1 GLY 269 HA2 -0.47 0.08 0.62 -0.51 4.01 3.73 2oqhB1 GLY 269 HA3 -0.30 0.02 0.32 -0.51 4.01 3.54 2oqhB1 ASP 270 H -0.16 0.16 -0.01 -0.55 8.40 7.84 2oqhB1 ASP 270 HA 0.13 0.10 0.49 -0.75 4.63 4.59 2oqhB1 ASP 270 HB2 0.18 0.25 -0.09 -0.04 2.71 3.02 2oqhB1 ASP 270 HB3 0.26 -0.02 0.00 -0.04 2.70 2.90 2oqhB1 VAL 271 H 0.40 0.27 0.11 -0.55 8.24 8.47 2oqhB1 VAL 271 HA -0.03 0.15 0.36 -0.75 4.13 3.85 2oqhB1 VAL 271 HB -0.95 0.01 0.07 -0.04 2.12 1.21 2oqhB1 VAL 271 HG13 -0.33 -0.03 -0.30 -0.04 0.97 0.27 2oqhB1 VAL 271 HG23 -0.04 0.05 -0.05 -0.04 0.95 0.87 2oqhB1 TYR 272 H -0.32 0.12 -0.17 -0.55 8.29 7.37 2oqhB1 TYR 272 HA 0.16 0.13 0.41 -0.75 4.56 4.50 2oqhB1 TYR 272 HB2 0.17 0.03 -0.01 -0.04 3.06 3.20 2oqhB1 TYR 272 HB3 0.11 0.03 0.12 -0.04 2.98 3.20 2oqhB1 TYR 272 HD2 0.07 0.03 -0.03 -0.04 7.15 7.18 2oqhB1 TYR 272 HE2 -0.31 0.05 -0.03 -0.04 6.85 6.52 2oqhB1 LYS 273 H 0.22 0.21 -0.51 -0.55 8.42 7.78 2oqhB1 LYS 273 HA 0.19 0.16 0.76 -0.75 4.32 4.68 2oqhB1 LYS 273 HB2 0.07 -0.07 -0.04 -0.04 1.87 1.80 2oqhB1 LYS 273 HB3 0.17 0.08 0.05 -0.04 1.79 2.04 2oqhB1 LYS 273 HG2 -0.61 0.09 -0.06 -0.04 1.46 0.83 2oqhB1 LYS 273 HG3 -0.82 -0.06 0.06 -0.04 1.46 0.60 2oqhB1 LYS 273 HD2 -0.07 0.04 -0.04 -0.04 1.69 1.58 2oqhB1 LYS 273 HD3 -0.40 0.01 -0.00 -0.04 1.68 1.25 2oqhB1 LYS 273 HE2 -0.22 -0.12 -0.06 -0.04 2.99 2.54 2oqhB1 LYS 273 HE3 -0.37 0.03 -0.04 -0.04 2.99 2.57 2oqhB1 TRP 274 H 0.28 0.43 0.07 -0.55 7.97 8.21 2oqhB1 TRP 274 HA -0.47 0.25 0.72 -0.75 4.62 4.36 2oqhB1 TRP 274 HB2 -0.13 -0.02 0.02 -0.04 3.23 3.06 2oqhB1 TRP 274 HB3 -0.18 -0.07 0.04 -0.04 3.23 2.98 2oqhB1 TRP 274 HD1 -0.17 0.03 0.02 -0.04 7.22 7.06 2oqhB1 TRP 274 HE1 -0.21 0.20 -0.02 -0.04 10.20 10.13 2oqhB1 TRP 274 HE3 -0.64 -0.04 -0.08 -0.04 7.59 6.79 2oqhB1 TRP 274 HZ2 -0.23 0.32 -0.28 -0.04 7.44 7.21 2oqhB1 TRP 274 HZ3 -1.99 -0.07 -0.27 -0.04 7.13 4.76 2oqhB1 TRP 274 HH2 -0.38 0.05 -0.37 -0.04 7.19 6.44 2oqhB1 GLY 275 H 0.17 0.14 -0.42 -0.55 8.43 7.78 2oqhB1 GLY 275 HA2 0.30 0.25 0.32 -0.51 4.01 4.36 2oqhB1 GLY 275 HA3 0.36 0.08 0.43 -0.51 4.01 4.38 2oqhB1 GLY 276 H 0.14 0.24 -0.06 -0.55 8.43 8.20 2oqhB1 GLY 276 HA2 0.18 0.04 0.33 -0.51 4.01 4.05 2oqhB1 GLY 276 HA3 0.23 0.12 0.49 -0.51 4.01 4.34 2oqhB1 ILE 277 H 0.14 0.22 0.11 -0.55 8.25 8.18 2oqhB1 ILE 277 HA -0.13 0.11 0.52 -0.75 4.18 3.93 2oqhB1 ILE 277 HB -0.66 0.01 0.10 -0.04 1.89 1.31 2oqhB1 ILE 277 HG12 -0.24 0.01 -0.03 -0.04 1.49 1.19 2oqhB1 ILE 277 HG13 -0.14 -0.08 -0.01 -0.04 1.21 0.94 2oqhB1 ILE 277 HG23 -0.71 0.04 -0.16 -0.04 0.93 0.07 2oqhB1 ILE 277 HD13 -0.51 0.03 -0.01 -0.04 0.88 0.36 2oqhB1 ALA 278 H 0.24 0.12 0.01 -0.55 8.40 8.22 2oqhB1 ALA 278 HA 0.08 0.17 0.39 -0.75 4.34 4.22 2oqhB1 ALA 278 HB3 0.24 0.04 0.03 -0.04 1.41 1.67 2oqhB1 ALA 279 H 0.07 0.05 -0.48 -0.55 8.40 7.50 2oqhB1 ALA 279 HA 0.16 0.07 0.32 -0.75 4.34 4.14 2oqhB1 ALA 279 HB3 0.24 0.04 -0.06 -0.04 1.41 1.58 2oqhB1 THR 280 H -0.02 0.28 -0.33 -0.55 8.28 7.66 2oqhB1 THR 280 HA -0.32 0.02 0.38 -0.75 4.39 3.72 2oqhB1 THR 280 HB -0.11 0.16 0.12 -0.04 4.32 4.44 2oqhB1 THR 280 HG23 -0.18 -0.01 -0.09 -0.04 1.22 0.91 2oqhB1 LYS 281 H -0.07 0.46 -0.16 -0.55 8.42 8.10 2oqhB1 LYS 281 HA -0.08 0.09 0.44 -0.75 4.32 4.02 2oqhB1 LYS 281 HB2 -0.02 0.03 0.14 -0.04 1.87 1.98 2oqhB1 LYS 281 HB3 -0.03 0.03 0.04 -0.04 1.79 1.79 2oqhB1 LYS 281 HG2 -0.14 0.05 0.03 -0.04 1.46 1.35 2oqhB1 LYS 281 HG3 -0.12 -0.03 -0.01 -0.04 1.46 1.27 2oqhB1 LYS 281 HD2 -0.09 -0.05 -0.02 -0.04 1.69 1.49 2oqhB1 LYS 281 HD3 -0.13 -0.01 -0.02 -0.04 1.68 1.48 2oqhB1 LYS 281 HE2 -0.05 0.05 0.08 -0.04 2.99 3.02 2oqhB1 LYS 281 HE3 -0.04 -0.12 0.05 -0.04 2.99 2.84 2oqhB1 ALA 282 H -0.00 0.47 -0.25 -0.55 8.40 8.07 2oqhB1 ALA 282 HA 0.03 0.03 0.42 -0.75 4.34 4.08 2oqhB1 ALA 282 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2oqhB1 LEU 283 H -0.08 0.48 -0.20 -0.55 8.37 8.02 2oqhB1 LEU 283 HA -0.30 -0.02 0.33 -0.75 4.35 3.60 2oqhB1 LEU 283 HB2 -0.83 -0.01 0.06 -0.04 1.64 0.82 2oqhB1 LEU 283 HB3 -0.48 0.15 0.10 -0.04 1.64 1.37 2oqhB1 LEU 283 HG -0.45 0.08 -0.25 -0.04 1.64 0.98 2oqhB1 LEU 283 HD13 -0.72 -0.03 -0.08 -0.04 0.93 0.07 2oqhB1 LEU 283 HD23 -1.57 -0.02 -0.15 -0.04 0.89 -0.88 2oqhB1 ALA 284 H -0.12 0.44 -0.29 -0.55 8.40 7.88 2oqhB1 ALA 284 HA -0.07 0.06 0.33 -0.75 4.34 3.90 2oqhB1 ALA 284 HB3 -0.06 0.05 0.07 -0.04 1.41 1.43 2oqhB1 ALA 285 H 0.02 0.39 -0.24 -0.55 8.40 8.02 2oqhB1 ALA 285 HA 0.02 0.01 0.42 -0.75 4.34 4.03 2oqhB1 ALA 285 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 2oqhB1 HIS 286 H 0.22 0.49 -0.15 -0.55 8.41 8.43 2oqhB1 HIS 286 HA 0.01 -0.03 0.38 -0.75 4.63 4.23 2oqhB1 HIS 286 HB2 -0.30 0.16 0.16 -0.04 3.26 3.24 2oqhB1 HIS 286 HB3 -0.93 -0.03 -0.07 -0.04 3.20 2.14 2oqhB1 HIS 286 HD2 -0.86 -0.01 -0.04 -0.04 6.97 6.02 2oqhB1 HIS 286 HE1 -0.26 -0.06 -0.05 -0.04 7.75 7.34 2oqhB1 CYS 287 H 0.06 0.61 -0.16 -0.55 8.50 8.47 2oqhB1 CYS 287 HA 0.24 -0.01 0.38 -0.75 4.58 4.43 2oqhB1 CYS 287 HB2 0.02 0.07 0.13 -0.04 2.97 3.14 2oqhB1 CYS 287 HB3 0.04 0.22 -0.06 -0.04 2.97 3.14 2oqhB1 GLU 288 H 0.06 0.49 -0.12 -0.55 8.60 8.49 2oqhB1 GLU 288 HA 0.04 0.07 0.48 -0.75 4.29 4.12 2oqhB1 GLU 288 HB2 0.02 0.08 0.15 -0.04 2.09 2.31 2oqhB1 GLU 288 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 2oqhB1 GLU 288 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 2oqhB1 GLU 288 HG3 0.01 0.19 0.11 -0.04 2.34 2.61 2oqhB1 THR 289 H 0.09 0.49 -0.16 -0.55 8.28 8.16 2oqhB1 THR 289 HA -0.03 -0.02 0.42 -0.75 4.39 4.01 2oqhB1 THR 289 HB 0.19 0.12 0.15 -0.04 4.32 4.74 2oqhB1 THR 289 HG23 -0.19 -0.03 -0.06 -0.04 1.22 0.89 2oqhB1 PHE 290 H 0.36 0.44 -0.25 -0.55 8.34 8.34 2oqhB1 PHE 290 HA 0.05 0.13 0.79 -0.75 4.62 4.84 2oqhB1 PHE 290 HB2 0.23 0.09 0.06 -0.04 3.15 3.48 2oqhB1 PHE 290 HB3 0.06 0.00 0.12 -0.04 3.06 3.20 2oqhB1 PHE 290 HD2 0.12 0.07 -0.02 -0.04 7.28 7.42 2oqhB1 PHE 290 HE2 0.09 -0.04 -0.04 -0.04 7.38 7.34 2oqhB1 PHE 290 HZ 0.10 -0.07 -0.03 -0.04 7.32 7.28 2oqhB1 GLY 291 H 0.08 0.31 -0.50 -0.55 8.43 7.77 2oqhB1 GLY 291 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 2oqhB1 GLY 291 HA3 0.04 -0.06 0.37 -0.51 4.01 3.86 2oqhB1 LEU 292 H 0.12 0.74 0.01 -0.55 8.37 8.69 2oqhB1 LEU 292 HA 0.04 0.27 0.93 -0.75 4.35 4.83 2oqhB1 LEU 292 HB2 0.11 -0.15 0.04 -0.04 1.64 1.60 2oqhB1 LEU 292 HB3 0.03 -0.01 -0.12 -0.04 1.64 1.50 2oqhB1 LEU 292 HG 0.21 -0.01 -0.20 -0.04 1.64 1.60 2oqhB1 LEU 292 HD13 0.05 -0.06 -0.18 -0.04 0.93 0.70 2oqhB1 LEU 292 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.69 2oqhB1 GLY 293 H -0.01 0.52 0.31 -0.55 8.43 8.70 2oqhB1 GLY 293 HA2 -0.00 0.16 0.49 -0.51 4.01 4.15 2oqhB1 GLY 293 HA3 -0.02 0.03 0.26 -0.51 4.01 3.77 2oqhB1 ASN 295 HA 0.03 -0.03 0.14 -0.75 4.76 4.14 2oqhB1 ASN 295 HB2 -0.02 0.00 -0.09 -0.04 2.88 2.74 2oqhB1 ASN 295 HB3 -0.07 -0.06 -0.21 -0.04 2.79 2.41 2oqhB1 ASN 295 HD21 0.20 0.49 -0.10 -0.04 7.03 7.58 2oqhB1 ASN 295 HD22 0.35 -0.08 -0.17 -0.04 7.74 7.81 2oqhB1 LEU 296 H 0.11 0.12 0.09 -0.55 8.37 8.14 2oqhB1 LEU 296 HA 0.02 0.31 1.08 -0.75 4.35 5.01 2oqhB1 LEU 296 HB2 -0.11 -0.03 0.08 -0.04 1.64 1.54 2oqhB1 LEU 296 HB3 -0.34 0.00 -0.00 -0.04 1.64 1.26 2oqhB1 LEU 296 HG -0.10 0.05 -0.17 -0.04 1.64 1.38 2oqhB1 LEU 296 HD13 -0.36 -0.02 -0.04 -0.04 0.93 0.47 2oqhB1 LEU 296 HD23 -0.18 0.02 -0.16 -0.04 0.89 0.53 2oqhB1 HIS 297 H 0.02 0.59 0.26 -0.55 8.41 8.74 2oqhB1 HIS 297 HA -0.39 0.08 0.71 -0.75 4.63 4.27 2oqhB1 HIS 297 HB2 -0.58 0.02 -0.05 -0.04 3.26 2.62 2oqhB1 HIS 297 HB3 -0.09 0.06 0.01 -0.04 3.20 3.13 2oqhB1 HIS 297 HD2 -0.14 -0.02 -0.05 -0.04 6.97 6.71 2oqhB1 HIS 297 HE1 0.12 -0.09 -0.26 -0.04 7.75 7.47 2oqhB1 SER 298 H -0.69 0.18 0.11 -0.55 8.46 7.50 2oqhB1 SER 298 HA 0.02 0.11 0.92 -0.75 4.49 4.79 2oqhB1 SER 298 HB2 -0.04 0.49 -0.40 -0.04 3.95 3.97 2oqhB1 SER 298 HB3 -0.15 -0.01 -0.08 -0.04 3.93 3.65 2oqhB1 GLY 299 H 0.12 0.10 0.05 -0.55 8.43 8.15 2oqhB1 GLY 299 HA2 0.13 0.27 0.81 -0.51 4.01 4.71 2oqhB1 GLY 299 HA3 0.23 0.03 0.29 -0.51 4.01 4.05 2oqhB1 GLY 300 H 0.01 0.09 -0.24 -0.55 8.43 7.75 2oqhB1 GLY 300 HA2 -0.00 0.07 0.18 -0.51 4.01 3.75 2oqhB1 GLY 300 HA3 0.02 0.18 0.51 -0.51 4.01 4.21 2oqhB1 GLU 301 H 0.04 -0.11 -0.10 -0.55 8.60 7.89 2oqhB1 GLU 301 HA -0.07 0.01 0.27 -0.75 4.29 3.75 2oqhB1 GLU 301 HB2 0.10 0.06 0.02 -0.04 2.09 2.22 2oqhB1 GLU 301 HB3 0.01 -0.04 -0.11 -0.04 1.99 1.81 2oqhB1 GLU 301 HG2 0.15 0.08 -0.09 -0.04 2.34 2.44 2oqhB1 GLU 301 HG3 -0.21 0.03 -0.04 -0.04 2.34 2.08 2oqhB1 LEU 302 H -0.02 -0.04 0.08 -0.55 8.37 7.84 2oqhB1 LEU 302 HA 0.18 0.33 0.78 -0.75 4.35 4.89 2oqhB1 LEU 302 HB2 -0.01 -0.08 0.06 -0.04 1.64 1.57 2oqhB1 LEU 302 HB3 0.01 -0.20 0.19 -0.04 1.64 1.61 2oqhB1 LEU 302 HG -0.01 0.18 -0.20 -0.04 1.64 1.57 2oqhB1 LEU 302 HD13 -0.06 0.00 -0.06 -0.04 0.93 0.77 2oqhB1 LEU 302 HD23 -0.00 0.05 -0.04 -0.04 0.89 0.86 2oqhB1 GLY 303 H 0.08 0.18 0.09 -0.55 8.43 8.23 2oqhB1 GLY 303 HA2 -0.04 0.16 0.27 -0.51 4.01 3.89 2oqhB1 GLY 303 HA3 -0.01 0.04 0.29 -0.51 4.01 3.82 2oqhB1 ILE 304 H -0.03 0.06 -0.11 -0.55 8.25 7.62 2oqhB1 ILE 304 HA -0.01 0.14 0.32 -0.75 4.18 3.88 2oqhB1 ILE 304 HB 0.01 -0.07 -0.02 -0.04 1.89 1.78 2oqhB1 ILE 304 HG12 -0.06 0.07 -0.14 -0.04 1.49 1.32 2oqhB1 ILE 304 HG13 -0.06 -0.11 -0.06 -0.04 1.21 0.93 2oqhB1 ILE 304 HG23 0.11 0.01 -0.27 -0.04 0.93 0.74 2oqhB1 ILE 304 HD13 -0.03 0.02 -0.18 -0.04 0.88 0.65 2oqhB1 ALA 305 H -0.04 0.03 -0.16 -0.55 8.40 7.68 2oqhB1 ALA 305 HA 0.08 0.07 0.43 -0.75 4.34 4.17 2oqhB1 ALA 305 HB3 -0.31 0.01 0.06 -0.04 1.41 1.14 2oqhB1 THR 306 H -0.03 0.64 -0.24 -0.55 8.28 8.10 2oqhB1 THR 306 HA 0.08 -0.00 0.37 -0.75 4.39 4.09 2oqhB1 THR 306 HB -0.25 0.10 -0.05 -0.04 4.32 4.07 2oqhB1 THR 306 HG23 -0.22 0.00 -0.18 -0.04 1.22 0.78 2oqhB1 ALA 307 H -0.05 0.48 -0.21 -0.55 8.40 8.08 2oqhB1 ALA 307 HA -0.04 0.07 0.42 -0.75 4.34 4.03 2oqhB1 ALA 307 HB3 -0.02 0.07 0.11 -0.04 1.41 1.53 2oqhB1 ALA 308 H 0.03 0.40 -0.15 -0.55 8.40 8.13 2oqhB1 ALA 308 HA -0.01 0.04 0.44 -0.75 4.34 4.06 2oqhB1 ALA 308 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2oqhB1 HIS 309 H 0.07 0.42 -0.15 -0.55 8.41 8.20 2oqhB1 HIS 309 HA -0.03 -0.04 0.43 -0.75 4.63 4.23 2oqhB1 HIS 309 HB2 0.05 0.09 0.17 -0.04 3.26 3.54 2oqhB1 HIS 309 HB3 0.02 0.05 -0.04 -0.04 3.20 3.19 2oqhB1 HIS 309 HD2 -0.07 0.03 0.01 -0.04 6.97 6.90 2oqhB1 HIS 309 HE1 0.23 0.03 0.09 -0.04 7.75 8.05 2oqhB1 LEU 310 H 0.06 0.60 -0.20 -0.55 8.37 8.28 2oqhB1 LEU 310 HA 0.02 0.03 0.34 -0.75 4.35 3.98 2oqhB1 LEU 310 HB2 -0.01 0.14 0.15 -0.04 1.64 1.87 2oqhB1 LEU 310 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.52 2oqhB1 LEU 310 HG -0.02 0.24 -0.02 -0.04 1.64 1.80 2oqhB1 LEU 310 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 2oqhB1 LEU 310 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 2oqhB1 ALA 311 H -0.01 0.40 -0.27 -0.55 8.40 7.98 2oqhB1 ALA 311 HA -0.03 0.01 0.36 -0.75 4.34 3.93 2oqhB1 ALA 311 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.31 2oqhB1 VAL 312 H -0.04 0.32 -0.26 -0.55 8.24 7.71 2oqhB1 VAL 312 HA -0.10 0.04 0.30 -0.75 4.13 3.61 2oqhB1 VAL 312 HB -0.02 0.14 0.17 -0.04 2.12 2.37 2oqhB1 VAL 312 HG13 -0.09 -0.01 -0.19 -0.04 0.97 0.64 2oqhB1 VAL 312 HG23 -0.10 0.02 0.03 -0.04 0.95 0.85 2oqhB1 VAL 313 H -0.02 0.52 -0.05 -0.55 8.24 8.13 2oqhB1 VAL 313 HA -0.04 0.03 0.39 -0.75 4.13 3.75 2oqhB1 VAL 313 HB -0.01 -0.00 0.09 -0.04 2.12 2.16 2oqhB1 VAL 313 HG13 -0.00 0.04 -0.09 -0.04 0.97 0.88 2oqhB1 VAL 313 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 2oqhB1 SER 314 H -0.02 0.59 -0.17 -0.55 8.46 8.32 2oqhB1 SER 314 HA -0.01 0.02 0.33 -0.75 4.49 4.08 2oqhB1 SER 314 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.98 2oqhB1 SER 314 HB3 -0.02 0.06 0.12 -0.04 3.93 4.05 2oqhB1 SER 315 H -0.03 0.39 -0.42 -0.55 8.46 7.84 2oqhB1 SER 315 HA -0.02 0.18 0.82 -0.75 4.49 4.72 2oqhB1 SER 315 HB2 -0.02 0.03 -0.05 -0.04 3.95 3.87 2oqhB1 SER 315 HB3 -0.03 -0.19 -0.13 -0.04 3.93 3.54 2oqhB1 THR 316 H -0.03 0.51 -0.28 -0.55 8.28 7.93 2oqhB1 THR 316 HA -0.03 0.20 1.02 -0.75 4.39 4.83 2oqhB1 THR 316 HB -0.04 0.02 0.15 -0.04 4.32 4.40 2oqhB1 THR 316 HG23 -0.04 -0.09 -0.07 -0.04 1.22 0.98 2oqhB1 PRO 317 HA -0.01 0.14 0.32 -0.51 4.44 4.38 2oqhB1 PRO 317 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.21 2oqhB1 PRO 317 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2oqhB1 PRO 317 HG2 -0.01 -0.04 0.09 -0.04 2.03 2.03 2oqhB1 PRO 317 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2oqhB1 PRO 317 HD2 -0.01 0.16 0.26 -0.04 3.68 4.05 2oqhB1 PRO 317 HD3 -0.01 0.19 -0.06 -0.04 3.65 3.73 2oqhB1 VAL 318 H -0.01 0.08 -0.22 -0.55 8.24 7.54 2oqhB1 VAL 318 HA -0.00 0.09 0.38 -0.75 4.13 3.85 2oqhB1 VAL 318 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 2oqhB1 VAL 318 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.76 2oqhB1 VAL 318 HG23 -0.00 0.01 0.05 -0.04 0.95 0.96 2oqhB1 LEU 319 H -0.02 0.32 -0.41 -0.55 8.37 7.71 2oqhB1 LEU 319 HA -0.01 0.04 0.57 -0.75 4.35 4.19 2oqhB1 LEU 319 HB2 -0.03 0.25 0.20 -0.04 1.64 2.02 2oqhB1 LEU 319 HB3 -0.02 -0.07 0.15 -0.04 1.64 1.65 2oqhB1 LEU 319 HG -0.05 -0.06 -0.11 -0.04 1.64 1.37 2oqhB1 LEU 319 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.67 2oqhB1 LEU 319 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 2oqhB1 SER 320 H 0.00 0.46 -0.13 -0.55 8.46 8.25 2oqhB1 SER 320 HA 0.01 0.20 0.71 -0.75 4.49 4.65 2oqhB1 SER 320 HB2 0.01 -0.08 0.15 -0.04 3.95 3.99 2oqhB1 SER 320 HB3 0.00 0.18 0.02 -0.04 3.93 4.09 2oqhB1 ARG 321 H 0.02 0.03 -0.20 -0.55 8.46 7.76 2oqhB1 ARG 321 HA 0.03 0.18 0.75 -0.75 4.34 4.54 2oqhB1 ARG 321 HB2 0.07 -0.04 -0.10 -0.04 1.90 1.79 2oqhB1 ARG 321 HB3 0.07 -0.02 0.02 -0.04 1.80 1.83 2oqhB1 ARG 321 HG2 0.05 0.04 -0.05 -0.04 1.67 1.67 2oqhB1 ARG 321 HG3 0.04 -0.05 -0.11 -0.04 1.67 1.50 2oqhB1 ARG 321 HD2 0.05 0.04 0.01 -0.04 3.22 3.27 2oqhB1 ARG 321 HD3 0.17 -0.01 -0.08 -0.04 3.22 3.26 2oqhB1 ALA 322 H 0.04 0.10 0.02 -0.55 8.40 8.02 2oqhB1 ALA 322 HA 0.06 0.28 0.47 -0.75 4.34 4.39 2oqhB1 ALA 322 HB3 0.06 -0.01 -0.19 -0.04 1.41 1.22 2oqhB1 ILE 323 H 0.06 0.42 0.17 -0.55 8.25 8.35 2oqhB1 ILE 323 HA 0.11 0.02 0.39 -0.75 4.18 3.95 2oqhB1 ILE 323 HB 0.02 0.01 0.08 -0.04 1.89 1.96 2oqhB1 ILE 323 HG12 0.06 0.21 -0.05 -0.04 1.49 1.67 2oqhB1 ILE 323 HG13 0.08 -0.11 -0.51 -0.04 1.21 0.62 2oqhB1 ILE 323 HG23 0.02 0.01 -0.00 -0.04 0.93 0.91 2oqhB1 ILE 323 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.68 2oqhB1 ASP 324 H 0.07 0.55 0.22 -0.55 8.40 8.70 2oqhB1 ASP 324 HA 0.07 0.08 0.64 -0.75 4.63 4.66 2oqhB1 ASP 324 HB2 -0.09 0.15 0.30 -0.04 2.71 3.04 2oqhB1 ASP 324 HB3 -0.09 -0.13 0.03 -0.04 2.70 2.47 2oqhB1 SER 325 H 0.13 0.35 0.11 -0.55 8.46 8.51 2oqhB1 SER 325 HA 0.08 0.06 0.44 -0.75 4.49 4.32 2oqhB1 SER 325 HB2 0.13 0.09 -0.36 -0.04 3.95 3.77 2oqhB1 SER 325 HB3 0.22 0.02 -0.20 -0.04 3.93 3.93 2oqhB1 TYR 327 HA 0.02 0.01 0.25 -0.75 4.56 4.09 2oqhB1 TYR 327 HB2 0.07 -0.02 -0.05 -0.04 3.06 3.02 2oqhB1 TYR 327 HB3 0.14 0.06 -0.19 -0.04 2.98 2.95 2oqhB1 TYR 327 HD2 0.07 0.04 -0.18 -0.04 7.15 7.03 2oqhB1 TYR 327 HE2 -0.09 -0.04 -0.10 -0.04 6.85 6.59 2oqhB1 TYR 328 H 0.14 0.31 0.40 -0.55 8.29 8.58 2oqhB1 TYR 328 HA 0.01 0.11 0.50 -0.75 4.56 4.42 2oqhB1 TYR 328 HB2 0.24 0.02 0.17 -0.04 3.06 3.45 2oqhB1 TYR 328 HB3 0.28 0.01 0.10 -0.04 2.98 3.33 2oqhB1 TYR 328 HD2 0.29 0.01 0.03 -0.04 7.15 7.44 2oqhB1 TYR 328 HE2 0.13 0.10 0.08 -0.04 6.85 7.12 2oqhB1 LEU 329 H -0.28 0.03 -0.59 -0.55 8.37 6.98 2oqhB1 LEU 329 HA -0.12 0.41 0.81 -0.75 4.35 4.70 2oqhB1 LEU 329 HB2 -0.21 -0.01 -0.11 -0.04 1.64 1.27 2oqhB1 LEU 329 HB3 -0.14 -0.12 -0.06 -0.04 1.64 1.29 2oqhB1 LEU 329 HG -0.68 -0.01 -0.17 -0.04 1.64 0.74 2oqhB1 LEU 329 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.59 2oqhB1 LEU 329 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 2oqhB1 HIS 330 H -0.21 0.40 -0.21 -0.55 8.41 7.85 2oqhB1 HIS 330 HA -0.18 0.04 0.44 -0.75 4.63 4.17 2oqhB1 HIS 330 HB2 -0.26 -0.13 0.08 -0.04 3.26 2.90 2oqhB1 HIS 330 HB3 -0.61 0.07 0.17 -0.04 3.20 2.78 2oqhB1 HIS 330 HD2 -1.03 0.21 0.06 -0.04 6.97 6.16 2oqhB1 HIS 330 HE1 -0.07 -0.07 -0.03 -0.04 7.75 7.54 2oqhB1 ALA 331 H -0.01 0.21 0.06 -0.55 8.40 8.11 2oqhB1 ALA 331 HA -0.15 0.16 0.69 -0.75 4.34 4.29 2oqhB1 ALA 331 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 2oqhB1 ASP 332 H -0.01 0.08 0.18 -0.55 8.40 8.10 2oqhB1 ASP 332 HA 0.04 0.07 0.52 -0.75 4.63 4.51 2oqhB1 ASP 332 HB2 0.06 -0.00 0.17 -0.04 2.71 2.90 2oqhB1 ASP 332 HB3 0.05 -0.02 0.11 -0.04 2.70 2.81 2oqhB1 ASP 333 H -0.00 0.27 0.29 -0.55 8.40 8.41 2oqhB1 ASP 333 HA -0.13 0.13 0.71 -0.75 4.63 4.59 2oqhB1 ASP 333 HB2 -0.07 0.20 -0.12 -0.04 2.71 2.67 2oqhB1 ASP 333 HB3 -0.07 0.18 0.05 -0.04 2.70 2.83 2oqhB1 ILE 334 H -0.09 0.09 0.11 -0.55 8.25 7.81 2oqhB1 ILE 334 HA -0.04 0.19 0.77 -0.75 4.18 4.34 2oqhB1 ILE 334 HB -0.23 -0.03 0.10 -0.04 1.89 1.70 2oqhB1 ILE 334 HG12 -0.11 -0.03 0.02 -0.04 1.49 1.33 2oqhB1 ILE 334 HG13 -0.18 0.01 -0.22 -0.04 1.21 0.77 2oqhB1 ILE 334 HG23 -0.03 0.00 -0.20 -0.04 0.93 0.66 2oqhB1 ILE 334 HD13 -0.18 0.01 -0.11 -0.04 0.88 0.56 2oqhB1 ILE 335 H -0.09 0.11 -0.19 -0.55 8.25 7.53 2oqhB1 ILE 335 HA -0.14 0.37 0.92 -0.75 4.18 4.58 2oqhB1 ILE 335 HB -0.10 0.01 0.04 -0.04 1.89 1.80 2oqhB1 ILE 335 HG12 -0.07 -0.27 -0.09 -0.04 1.49 1.02 2oqhB1 ILE 335 HG13 -0.06 0.27 -0.63 -0.04 1.21 0.75 2oqhB1 ILE 335 HG23 -0.17 -0.04 -0.33 -0.04 0.93 0.34 2oqhB1 ILE 335 HD13 -0.06 -0.00 -0.20 -0.04 0.88 0.58 2oqhB1 GLU 336 H -0.06 0.13 0.16 -0.55 8.60 8.29 2oqhB1 GLU 336 HA -0.02 0.10 0.54 -0.75 4.29 4.16 2oqhB1 GLU 336 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 2oqhB1 GLU 336 HB3 -0.00 0.10 0.08 -0.04 1.99 2.12 2oqhB1 GLU 336 HG2 -0.04 -0.04 0.09 -0.04 2.34 2.31 2oqhB1 GLU 336 HG3 -0.02 0.03 0.04 -0.04 2.34 2.34 2oqhB1 PRO 337 HA -0.03 -0.08 0.41 -0.51 4.44 4.23 2oqhB1 PRO 337 HB2 0.13 0.17 0.01 -0.04 2.28 2.55 2oqhB1 PRO 337 HB3 0.11 0.04 0.12 -0.04 2.02 2.25 2oqhB1 PRO 337 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 2oqhB1 PRO 337 HG3 0.07 0.03 0.07 -0.04 2.03 2.17 2oqhB1 PRO 337 HD2 0.02 0.02 0.22 -0.04 3.68 3.89 2oqhB1 PRO 337 HD3 0.02 0.12 0.23 -0.04 3.65 3.98 2oqhB1 LEU 338 H 0.17 0.02 0.14 -0.55 8.37 8.15 2oqhB1 LEU 338 HA 0.02 0.12 0.51 -0.75 4.35 4.25 2oqhB1 LEU 338 HB2 -0.18 -0.03 -0.05 -0.04 1.64 1.34 2oqhB1 LEU 338 HB3 -0.10 0.10 0.01 -0.04 1.64 1.61 2oqhB1 LEU 338 HG -0.18 -0.12 0.03 -0.04 1.64 1.32 2oqhB1 LEU 338 HD13 -0.66 0.03 -0.10 -0.04 0.93 0.16 2oqhB1 LEU 338 HD23 -0.08 0.04 -0.02 -0.04 0.89 0.79 2oqhB1 HIS 339 H 0.13 0.20 0.14 -0.55 8.41 8.34 2oqhB1 HIS 339 HA 0.06 0.12 0.59 -0.75 4.63 4.65 2oqhB1 HIS 339 HB2 0.02 0.02 0.09 -0.04 3.26 3.35 2oqhB1 HIS 339 HB3 0.02 -0.03 0.24 -0.04 3.20 3.38 2oqhB1 HIS 339 HD2 0.02 -0.01 -0.04 -0.04 6.97 6.89 2oqhB1 HIS 339 HE1 0.01 0.01 -0.12 -0.04 7.75 7.61 2oqhB1 LEU 340 H -0.09 0.27 0.16 -0.55 8.37 8.16 2oqhB1 LEU 340 HA 0.03 0.29 0.90 -0.75 4.35 4.81 2oqhB1 LEU 340 HB2 0.24 -0.04 -0.17 -0.04 1.64 1.63 2oqhB1 LEU 340 HB3 0.11 0.01 0.11 -0.04 1.64 1.83 2oqhB1 LEU 340 HG 0.03 -0.03 -0.28 -0.04 1.64 1.32 2oqhB1 LEU 340 HD13 0.06 0.04 -0.33 -0.04 0.93 0.66 2oqhB1 LEU 340 HD23 0.26 -0.00 -0.12 -0.04 0.89 0.98 2oqhB1 GLU 341 H -0.04 0.70 0.19 -0.55 8.60 8.91 2oqhB1 GLU 341 HA -0.10 0.13 0.87 -0.75 4.29 4.44 2oqhB1 GLU 341 HB2 -0.26 0.01 -0.21 -0.04 2.09 1.58 2oqhB1 GLU 341 HB3 0.04 0.02 -0.04 -0.04 1.99 1.97 2oqhB1 GLU 341 HG2 0.01 0.04 -0.24 -0.04 2.34 2.10 2oqhB1 GLU 341 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 2oqhB1 ASN 342 H -0.07 0.17 0.12 -0.55 8.53 8.20 2oqhB1 ASN 342 HA -0.10 0.10 0.28 -0.75 4.76 4.29 2oqhB1 ASN 342 HB2 -0.03 -0.08 -0.05 -0.04 2.88 2.68 2oqhB1 ASN 342 HB3 -0.02 0.12 -0.08 -0.04 2.79 2.76 2oqhB1 ASN 342 HD21 -0.03 -0.00 0.06 -0.04 7.03 7.03 2oqhB1 ASN 342 HD22 -0.02 -0.02 0.07 -0.04 7.74 7.73 2oqhB1 GLY 343 H -0.21 -0.02 -0.29 -0.55 8.43 7.37 2oqhB1 GLY 343 HA2 -0.48 -0.05 0.19 -0.51 4.01 3.15 2oqhB1 GLY 343 HA3 -0.31 0.20 0.18 -0.51 4.01 3.57 2oqhB1 ARG 344 H -0.04 0.45 -0.35 -0.55 8.46 7.97 2oqhB1 ARG 344 HA 0.03 0.19 0.89 -0.75 4.34 4.69 2oqhB1 ARG 344 HB2 0.03 -0.09 -0.33 -0.04 1.90 1.47 2oqhB1 ARG 344 HB3 0.01 0.05 -0.24 -0.04 1.80 1.58 2oqhB1 ARG 344 HG2 0.00 0.25 -0.04 -0.04 1.67 1.85 2oqhB1 ARG 344 HG3 0.05 -0.10 -0.16 -0.04 1.67 1.42 2oqhB1 ARG 344 HD2 0.03 -0.07 -0.10 -0.04 3.22 3.04 2oqhB1 ARG 344 HD3 0.02 -0.07 -0.16 -0.04 3.22 2.97 2oqhB1 LEU 345 H 0.05 0.74 0.21 -0.55 8.37 8.83 2oqhB1 LEU 345 HA 0.08 0.29 0.92 -0.75 4.35 4.89 2oqhB1 LEU 345 HB2 0.03 0.03 0.06 -0.04 1.64 1.72 2oqhB1 LEU 345 HB3 0.00 0.01 -0.11 -0.04 1.64 1.50 2oqhB1 LEU 345 HG 0.12 -0.02 -0.24 -0.04 1.64 1.46 2oqhB1 LEU 345 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 2oqhB1 LEU 345 HD23 0.11 0.00 -0.27 -0.04 0.89 0.69 2oqhB1 ARG 346 H 0.13 0.50 0.29 -0.55 8.46 8.83 2oqhB1 ARG 346 HA 0.04 0.20 0.88 -0.75 4.34 4.70 2oqhB1 ARG 346 HB2 0.07 -0.01 0.07 -0.04 1.90 1.99 2oqhB1 ARG 346 HB3 0.08 -0.12 0.18 -0.04 1.80 1.90 2oqhB1 ARG 346 HG2 -0.03 0.09 -0.29 -0.04 1.67 1.41 2oqhB1 ARG 346 HG3 -0.03 0.11 0.06 -0.04 1.67 1.77 2oqhB1 ARG 346 HD2 -0.12 -0.02 -0.03 -0.04 3.22 3.01 2oqhB1 ARG 346 HD3 -0.25 -0.02 -0.02 -0.04 3.22 2.89 2oqhB1 VAL 347 H 0.01 0.44 0.20 -0.55 8.24 8.34 2oqhB1 VAL 347 HA -0.01 0.00 0.41 -0.75 4.13 3.79 2oqhB1 VAL 347 HB -0.00 -0.03 0.15 -0.04 2.12 2.20 2oqhB1 VAL 347 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 2oqhB1 VAL 347 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.87 2oqhB1 PRO 348 HA -0.00 -0.03 0.41 -0.51 4.44 4.31 2oqhB1 PRO 348 HB2 -0.00 0.13 0.05 -0.04 2.28 2.42 2oqhB1 PRO 348 HB3 -0.01 0.11 0.18 -0.04 2.02 2.26 2oqhB1 PRO 348 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.04 2oqhB1 PRO 348 HG3 -0.02 -0.02 0.14 -0.04 2.03 2.08 2oqhB1 PRO 348 HD2 -0.01 0.07 0.19 -0.04 3.68 3.88 2oqhB1 PRO 348 HD3 -0.02 0.15 0.30 -0.04 3.65 4.03 2oqhB1 SER 349 H -0.00 0.15 0.25 -0.55 8.46 8.31 2oqhB1 SER 349 HA 0.01 0.15 0.85 -0.75 4.49 4.75 2oqhB1 SER 349 HB2 0.00 -0.07 0.09 -0.04 3.95 3.93 2oqhB1 SER 349 HB3 -0.01 0.09 0.01 -0.04 3.93 3.98 2oqhB1 GLY 350 H 0.02 0.06 0.09 -0.55 8.43 8.05 2oqhB1 GLY 350 HA2 0.02 0.00 0.29 -0.51 4.01 3.81 2oqhB1 GLY 350 HA3 0.02 0.23 0.86 -0.51 4.01 4.61 2oqhB1 PRO 351 HA 0.05 0.14 -0.09 -0.51 4.44 4.04 2oqhB1 PRO 351 HB2 0.05 -0.03 -0.05 -0.04 2.28 2.20 2oqhB1 PRO 351 HB3 0.05 0.09 -0.09 -0.04 2.02 2.04 2oqhB1 PRO 351 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 2oqhB1 PRO 351 HG3 0.04 0.11 -0.06 -0.04 2.03 2.07 2oqhB1 PRO 351 HD2 0.03 0.09 0.12 -0.04 3.68 3.89 2oqhB1 PRO 351 HD3 0.03 0.07 0.15 -0.04 3.65 3.86 2oqhB1 GLY 352 H 0.07 0.53 0.12 -0.55 8.43 8.61 2oqhB1 GLY 352 HA2 0.10 0.21 0.45 -0.51 4.01 4.27 2oqhB1 GLY 352 HA3 0.09 0.03 0.52 -0.51 4.01 4.14 2oqhB1 LEU 353 H 0.09 0.13 0.25 -0.55 8.37 8.29 2oqhB1 LEU 353 HA 0.05 0.07 0.41 -0.75 4.35 4.12 2oqhB1 LEU 353 HB2 0.07 -0.06 0.09 -0.04 1.64 1.71 2oqhB1 LEU 353 HB3 0.04 0.00 0.03 -0.04 1.64 1.67 2oqhB1 LEU 353 HG 0.12 -0.03 0.10 -0.04 1.64 1.79 2oqhB1 LEU 353 HD13 0.13 0.00 0.05 -0.04 0.93 1.07 2oqhB1 LEU 353 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.82 2oqhB1 GLY 354 H 0.05 0.29 -0.41 -0.55 8.43 7.81 2oqhB1 GLY 354 HA2 0.02 0.09 0.00 -0.51 4.01 3.62 2oqhB1 GLY 354 HA3 0.01 0.10 0.19 -0.51 4.01 3.80 2oqhB1 VAL 355 H 0.02 0.03 -0.13 -0.55 8.24 7.62 2oqhB1 VAL 355 HA -0.02 0.27 0.94 -0.75 4.13 4.57 2oqhB1 VAL 355 HB -0.06 -0.08 -0.07 -0.04 2.12 1.86 2oqhB1 VAL 355 HG13 -0.02 0.06 -0.33 -0.04 0.97 0.64 2oqhB1 VAL 355 HG23 -0.02 -0.05 -0.21 -0.04 0.95 0.63 2oqhB1 SER 356 H -0.07 0.17 0.13 -0.55 8.46 8.14 2oqhB1 SER 356 HA -0.09 0.18 0.93 -0.75 4.49 4.76 2oqhB1 SER 356 HB2 -0.03 0.08 -0.08 -0.04 3.95 3.87 2oqhB1 SER 356 HB3 -0.06 -0.06 0.12 -0.04 3.93 3.90 2oqhB1 VAL 357 H -0.35 0.20 0.10 -0.55 8.24 7.64 2oqhB1 VAL 357 HA -0.39 0.24 0.71 -0.75 4.13 3.93 2oqhB1 VAL 357 HB -1.22 0.01 0.07 -0.04 2.12 0.93 2oqhB1 VAL 357 HG13 -1.13 -0.02 -0.28 -0.04 0.97 -0.50 2oqhB1 VAL 357 HG23 -1.24 0.00 -0.13 -0.04 0.95 -0.46 2oqhB1 ASP 358 H -0.24 0.97 0.37 -0.55 8.40 8.95 2oqhB1 ASP 358 HA -0.13 0.11 0.67 -0.75 4.63 4.52 2oqhB1 ASP 358 HB2 -0.10 0.13 0.07 -0.04 2.71 2.77 2oqhB1 ASP 358 HB3 -0.10 -0.02 0.27 -0.04 2.70 2.81 2oqhB1 GLU 359 H -0.14 0.37 0.12 -0.55 8.60 8.40 2oqhB1 GLU 359 HA -0.27 0.06 0.34 -0.75 4.29 3.67 2oqhB1 GLU 359 HB2 -0.03 0.03 0.08 -0.04 2.09 2.14 2oqhB1 GLU 359 HB3 -0.02 0.02 0.06 -0.04 1.99 2.01 2oqhB1 GLU 359 HG2 -0.05 -0.01 -0.04 -0.04 2.34 2.20 2oqhB1 GLU 359 HG3 -0.17 0.08 -0.06 -0.04 2.34 2.15 2oqhB1 ASP 360 H -0.08 0.07 -0.39 -0.55 8.40 7.45 2oqhB1 ASP 360 HA -0.03 0.16 0.62 -0.75 4.63 4.62 2oqhB1 ASP 360 HB2 -0.05 -0.02 0.08 -0.04 2.71 2.68 2oqhB1 ASP 360 HB3 -0.05 0.05 -0.01 -0.04 2.70 2.65 2oqhB1 LYS 361 H -0.07 0.15 -0.05 -0.55 8.42 7.90 2oqhB1 LYS 361 HA -0.07 0.07 0.44 -0.75 4.32 4.00 2oqhB1 LYS 361 HB2 -0.02 0.11 0.18 -0.04 1.87 2.10 2oqhB1 LYS 361 HB3 0.18 0.03 0.01 -0.04 1.79 1.97 2oqhB1 LYS 361 HG2 -0.04 0.01 0.05 -0.04 1.46 1.43 2oqhB1 LYS 361 HG3 -0.04 -0.09 0.07 -0.04 1.46 1.35 2oqhB1 LYS 361 HD2 -0.01 0.00 0.08 -0.04 1.69 1.72 2oqhB1 LYS 361 HD3 0.09 0.12 0.09 -0.04 1.68 1.94 2oqhB1 LYS 361 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 2oqhB1 LYS 361 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.91 2oqhB1 LEU 362 H -0.13 0.33 -0.31 -0.55 8.37 7.72 2oqhB1 LEU 362 HA -0.06 0.02 0.32 -0.75 4.35 3.87 2oqhB1 LEU 362 HB2 -0.37 0.00 -0.02 -0.04 1.64 1.21 2oqhB1 LEU 362 HB3 -0.36 0.08 0.04 -0.04 1.64 1.36 2oqhB1 LEU 362 HG -0.94 0.03 -0.32 -0.04 1.64 0.38 2oqhB1 LEU 362 HD13 -0.30 -0.02 -0.10 -0.04 0.93 0.47 2oqhB1 LEU 362 HD23 -1.47 0.01 -0.13 -0.04 0.89 -0.74 2oqhB1 ARG 363 H -0.09 0.34 -0.31 -0.55 8.46 7.85 2oqhB1 ARG 363 HA 0.04 0.04 0.38 -0.75 4.34 4.04 2oqhB1 ARG 363 HB2 0.01 0.10 0.15 -0.04 1.90 2.12 2oqhB1 ARG 363 HB3 0.05 -0.03 0.05 -0.04 1.80 1.83 2oqhB1 ARG 363 HG2 -0.04 0.47 0.26 -0.04 1.67 2.33 2oqhB1 ARG 363 HG3 0.03 -0.06 0.09 -0.04 1.67 1.69 2oqhB1 ARG 363 HD2 0.16 -0.01 0.03 -0.04 3.22 3.35 2oqhB1 ARG 363 HD3 0.12 -0.06 -0.03 -0.04 3.22 3.22 2oqhB1 HIS 364 H 0.01 0.44 -0.20 -0.55 8.41 8.11 2oqhB1 HIS 364 HA -0.11 0.04 0.44 -0.75 4.63 4.24 2oqhB1 HIS 364 HB2 -0.20 0.03 0.13 -0.04 3.26 3.18 2oqhB1 HIS 364 HB3 -0.41 0.10 0.22 -0.04 3.20 3.06 2oqhB1 HIS 364 HD2 -0.14 -0.00 0.02 -0.04 6.97 6.80 2oqhB1 HIS 364 HE1 -0.27 0.02 -0.03 -0.04 7.75 7.43 2oqhB1 TYR 365 H -0.07 0.64 -0.01 -0.55 8.29 8.30 2oqhB1 TYR 365 HA -0.15 0.05 0.56 -0.75 4.56 4.26 2oqhB1 TYR 365 HB2 -0.01 0.06 0.07 -0.04 3.06 3.14 2oqhB1 TYR 365 HB3 -0.01 -0.04 0.07 -0.04 2.98 2.96 2oqhB1 TYR 365 HD2 0.01 0.05 0.03 -0.04 7.15 7.20 2oqhB1 TYR 365 HE2 0.07 -0.01 -0.02 -0.04 6.85 6.84 2oqhB1 ALA 366 H 0.04 0.42 -0.42 -0.55 8.40 7.90 2oqhB1 ALA 366 HA 0.12 0.31 0.79 -0.75 4.34 4.81 2oqhB1 ALA 366 HB3 0.20 0.02 0.12 -0.04 1.41 1.71 2oqhB1 GLY 367 H -0.04 0.44 -0.13 -0.55 8.43 8.15 2oqhB1 GLY 367 HA2 -0.00 0.03 0.53 -0.51 4.01 4.06 2oqhB1 GLY 367 HA3 -0.06 0.10 0.38 -0.51 4.01 3.91 2oqhB1 VAL 368 H -0.17 0.44 0.01 -0.55 8.24 7.98 2oqhB1 VAL 368 HA -0.09 0.04 0.41 -0.75 4.13 3.74 2oqhB1 VAL 368 HB 0.03 0.10 0.22 -0.04 2.12 2.43 2oqhB1 VAL 368 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 2oqhB1 VAL 368 HG23 -0.32 0.06 0.03 -0.04 0.95 0.68 2oqhB1 ASN 369 H 0.02 0.34 -0.38 -0.55 8.53 7.96 2oqhB1 ASN 369 HA 0.01 0.07 0.38 -0.75 4.76 4.47 2oqhB1 ASN 369 HB2 0.05 -0.14 -0.05 -0.04 2.88 2.69 2oqhB1 ASN 369 HB3 0.06 0.31 0.19 -0.04 2.79 3.30 2oqhB1 ASN 369 HD21 0.01 -0.19 -0.29 -0.04 7.03 6.53 2oqhB1 ASN 369 HD22 0.01 0.07 -0.30 -0.04 7.74 7.48 2oqhB1 GLU 370 H 0.01 0.42 -0.20 -0.55 8.60 8.30 2oqhB1 GLU 370 HA 0.01 -0.03 0.41 -0.75 4.29 3.94 2oqhB1 GLU 370 HB2 0.03 0.02 0.17 -0.04 2.09 2.27 2oqhB1 GLU 370 HB3 0.01 0.10 0.20 -0.04 1.99 2.26 2oqhB1 GLU 370 HG2 0.01 0.02 -0.14 -0.04 2.34 2.18 2oqhB1 GLU 370 HG3 0.01 -0.05 0.08 -0.04 2.34 2.34 2oqhB1 ARG 371 H -0.01 0.42 -0.31 -0.55 8.46 8.01 2oqhB1 ARG 371 HA -0.01 0.06 0.61 -0.75 4.34 4.25 2oqhB1 ARG 371 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.85 2oqhB1 ARG 371 HB3 -0.02 0.07 0.16 -0.04 1.80 1.97 2oqhB1 ARG 371 HG2 -0.01 0.05 -0.32 -0.04 1.67 1.35 2oqhB1 ARG 371 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.60 2oqhB1 ARG 371 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 2oqhB1 ARG 371 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2oqhB1 ASP 372 H -0.01 0.50 0.03 -0.55 8.40 8.37 2oqhB1 ASP 372 HA -0.01 0.13 0.85 -0.75 4.63 4.85 2oqhB1 ASP 372 HB2 -0.01 0.05 0.05 -0.04 2.71 2.76 2oqhB1 ASP 372 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.61 2oqhB1 GLY 373 H -0.00 0.52 0.06 -0.55 8.43 8.46 2oqhB1 GLY 373 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.80 2oqhB1 GLY 373 HA3 -0.02 0.16 0.71 -0.51 4.01 4.35 2oqhB1 ASP 374 H -0.03 0.06 0.12 -0.55 8.40 8.00 2oqhB1 ASP 374 HA -0.04 0.02 0.41 -0.75 4.63 4.26 2oqhB1 ASP 374 HB2 -0.09 0.10 0.09 -0.04 2.71 2.77 2oqhB1 ASP 374 HB3 -0.12 -0.16 0.05 -0.04 2.70 2.43 2oqhB1 LEU 375 H -0.08 -0.02 0.16 -0.55 8.37 7.89 2oqhB1 LEU 375 HA -0.08 0.27 0.77 -0.75 4.35 4.55 2oqhB1 LEU 375 HB2 -0.06 -0.14 -0.07 -0.04 1.64 1.33 2oqhB1 LEU 375 HB3 -0.06 0.08 0.01 -0.04 1.64 1.64 2oqhB1 LEU 375 HG -0.03 0.01 -0.15 -0.04 1.64 1.42 2oqhB1 LEU 375 HD13 -0.03 -0.02 -0.27 -0.04 0.93 0.58 2oqhB1 LEU 375 HD23 -0.03 0.04 -0.18 -0.04 0.89 0.67 2oqhB1 THR 376 H -0.17 -0.14 0.04 -0.55 8.28 7.46 2oqhB1 THR 376 HA -0.25 0.34 0.76 -0.75 4.39 4.49 2oqhB1 THR 376 HB -0.19 0.02 0.18 -0.04 4.32 4.29 2oqhB1 THR 376 HG23 -0.17 0.04 0.08 -0.04 1.22 1.13