============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 1 1.000 -61.622 90.532 26.688 -99.200 -91.000 HIS 8 0.900 -51.924 108.983 41.250 -99.200 -91.000 HIS 13 0.900 -39.713 117.741 30.118 -99.200 -91.000 PHE 23 1.000 -28.544 115.498 37.631 -99.200 -91.000 TRP 29 1.040 -18.886 111.937 41.503 -99.200 -91.000 TRP6 29 1.020 -20.828 110.598 41.435 -99.200 -91.000 HIS 37 0.900 -20.735 100.374 41.859 -99.200 -91.000 TRP 45 1.040 -25.192 86.638 36.016 -99.200 -91.000 TRP6 45 1.020 -27.382 86.399 35.136 -99.200 -91.000 PHE 50 1.000 -27.115 81.211 36.923 -99.200 -91.000 PHE 59 1.000 -32.654 70.421 26.152 -99.200 -91.000 TYR 77 0.840 -41.003 80.225 44.595 -99.200 -91.000 PHE 78 1.000 -43.572 77.306 39.780 -99.200 -91.000 TYR 94 0.840 -36.994 100.613 35.963 -99.200 -91.000 TRP 115 1.040 -25.094 111.883 33.586 -99.200 -91.000 TRP6 115 1.020 -25.155 111.115 35.817 -99.200 -91.000 TRP 118 1.040 -26.269 103.619 35.257 -99.200 -91.000 TRP6 118 1.020 -25.326 101.716 36.286 -99.200 -91.000 TRP 122 1.040 -30.039 99.227 35.493 -99.200 -91.000 TRP6 122 1.020 -32.177 99.305 34.506 -99.200 -91.000 HIS 129 0.900 -31.690 90.906 36.214 -99.200 -91.000 TYR 136 0.840 -37.493 77.605 36.849 -99.200 -91.000 TYR 138 0.840 -41.060 76.517 26.594 -99.200 -91.000 TYR 154 0.840 -54.182 92.784 27.861 -99.200 -91.000 TYR 169 0.840 -31.892 117.185 41.971 -99.200 -91.000 PHE 172 1.000 -30.207 109.107 37.862 -99.200 -91.000 TYR 174 0.840 -39.828 104.287 40.356 -99.200 -91.000 PHE 177 1.000 -38.958 102.353 48.455 -99.200 -91.000 PHE 183 1.000 -30.387 92.285 48.235 -99.200 -91.000 HIS 186 0.900 -36.017 88.713 41.617 -99.200 -91.000 HIS 196 0.900 -41.365 75.563 49.149 -99.200 -91.000 HIS 215 0.900 -28.041 96.601 37.857 -99.200 -91.000 TYR 219 0.840 -29.808 103.743 38.727 -99.200 -91.000 PHE 227 1.000 -30.441 113.373 49.985 -99.200 -91.000 PHE 238 1.000 -35.954 109.661 50.693 -99.200 -91.000 HIS 251 0.900 -48.967 101.465 38.782 -99.200 -91.000 TYR 254 0.840 -56.852 93.410 31.730 -99.200 -91.000 PHE 262 1.000 -48.524 95.815 41.856 -99.200 -91.000 HIS 264 0.900 -57.068 90.273 42.950 -99.200 -91.000 PHE 265 1.000 -46.577 89.879 41.874 -99.200 -91.000 TYR 275 0.840 -41.845 94.997 48.231 -99.200 -91.000 TYR 280 0.840 -43.249 101.752 50.268 -99.200 -91.000 PHE 286 1.000 -29.700 100.247 52.885 -99.200 -91.000 TRP 291 1.040 -29.279 108.527 49.566 -99.200 -91.000 TRP6 291 1.020 -31.426 107.889 48.809 -99.200 -91.000 TYR 309 0.840 -43.891 112.854 54.375 -99.200 -91.000 PHE 336 1.000 -53.386 84.969 41.386 -99.200 -91.000 TRP 338 1.040 -49.970 85.736 35.323 -99.200 -91.000 TRP6 338 1.020 -49.331 87.033 37.159 -99.200 -91.000 PHE 340 1.000 -51.865 75.988 32.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqbB1 PHE 18 HA 0.14 -0.03 0.07 -0.75 4.62 4.05 1oqbB1 PHE 18 HB2 0.14 -0.02 0.01 -0.04 3.15 3.24 1oqbB1 PHE 18 HB3 0.28 -0.02 0.11 -0.04 3.06 3.39 1oqbB1 PHE 18 HD2 0.12 -0.05 0.04 -0.04 7.28 7.35 1oqbB1 PHE 18 HE2 0.04 0.07 0.06 -0.04 7.38 7.51 1oqbB1 PHE 18 HZ 0.04 -0.02 0.03 -0.04 7.32 7.32 1oqbB1 MET 19 H 0.02 0.11 0.04 -0.55 8.47 8.09 1oqbB1 MET 19 HA 0.04 0.08 0.41 -0.75 4.52 4.30 1oqbB1 MET 19 HB2 -0.01 -0.06 0.11 -0.04 2.15 2.15 1oqbB1 MET 19 HB3 -0.09 -0.02 0.01 -0.04 2.03 1.89 1oqbB1 MET 19 HG2 -0.00 0.05 0.06 -0.04 2.63 2.69 1oqbB1 MET 19 HG3 -0.00 -0.09 0.01 -0.04 2.56 2.44 1oqbB1 MET 19 HE3 -0.05 -0.04 -0.03 -0.04 2.10 1.94 1oqbB1 PRO 20 HA -1.21 0.02 0.59 -0.51 4.44 3.33 1oqbB1 PRO 20 HB2 -0.11 0.22 0.03 -0.04 2.28 2.39 1oqbB1 PRO 20 HB3 -0.17 -0.08 0.08 -0.04 2.02 1.81 1oqbB1 PRO 20 HG2 0.02 0.06 -0.01 -0.04 2.03 2.06 1oqbB1 PRO 20 HG3 0.24 0.01 0.05 -0.04 2.03 2.29 1oqbB1 PRO 20 HD2 0.01 0.03 0.18 -0.04 3.68 3.85 1oqbB1 PRO 20 HD3 0.15 0.18 0.20 -0.04 3.65 4.14 1oqbB1 PRO 21 HA -0.15 0.01 0.45 -0.51 4.44 4.24 1oqbB1 PRO 21 HB2 -0.13 -0.00 -0.03 -0.04 2.28 2.07 1oqbB1 PRO 21 HB3 -0.10 -0.00 0.12 -0.04 2.02 1.99 1oqbB1 PRO 21 HG2 -0.05 0.08 0.06 -0.04 2.03 2.08 1oqbB1 PRO 21 HG3 -0.13 0.04 0.14 -0.04 2.03 2.03 1oqbB1 PRO 21 HD2 -0.13 0.30 0.12 -0.04 3.68 3.92 1oqbB1 PRO 21 HD3 -0.51 -0.00 0.20 -0.04 3.65 3.30 1oqbB1 ARG 22 H -0.10 0.09 0.15 -0.55 8.46 8.06 1oqbB1 ARG 22 HA -0.07 0.22 0.84 -0.75 4.34 4.57 1oqbB1 ARG 22 HB2 -0.06 -0.05 0.04 -0.04 1.90 1.78 1oqbB1 ARG 22 HB3 -0.05 0.06 0.04 -0.04 1.80 1.81 1oqbB1 ARG 22 HG2 -0.04 0.07 -0.03 -0.04 1.67 1.62 1oqbB1 ARG 22 HG3 -0.06 0.12 -0.20 -0.04 1.67 1.48 1oqbB1 ARG 22 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1oqbB1 ARG 22 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.13 1oqbB1 GLU 23 H -0.04 0.17 0.09 -0.55 8.60 8.27 1oqbB1 GLU 23 HA -0.00 0.03 0.54 -0.75 4.29 4.10 1oqbB1 GLU 23 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 1oqbB1 GLU 23 HB3 0.05 -0.02 0.02 -0.04 1.99 1.99 1oqbB1 GLU 23 HG2 -0.02 0.09 -0.00 -0.04 2.34 2.38 1oqbB1 GLU 23 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1oqbB1 VAL 24 H -0.04 0.11 0.18 -0.55 8.24 7.93 1oqbB1 VAL 24 HA -0.10 0.21 0.55 -0.75 4.13 4.04 1oqbB1 VAL 24 HB -0.18 -0.02 0.13 -0.04 2.12 2.01 1oqbB1 VAL 24 HG13 -0.09 0.03 -0.01 -0.04 0.97 0.86 1oqbB1 VAL 24 HG23 -0.44 -0.01 -0.02 -0.04 0.95 0.44 1oqbB1 HIS 25 H 0.04 0.06 -0.15 -0.55 8.41 7.81 1oqbB1 HIS 25 HA -0.01 0.17 0.84 -0.75 4.63 4.88 1oqbB1 HIS 25 HB2 -0.02 -0.02 0.02 -0.04 3.26 3.20 1oqbB1 HIS 25 HB3 -0.02 0.06 0.00 -0.04 3.20 3.20 1oqbB1 HIS 25 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 1oqbB1 HIS 25 HE1 0.02 0.03 -0.00 -0.04 7.75 7.74 1oqbB1 VAL 26 H 0.07 0.10 0.12 -0.55 8.24 7.98 1oqbB1 VAL 26 HA 0.01 0.03 0.34 -0.75 4.13 3.76 1oqbB1 VAL 26 HB -0.00 0.03 -0.00 -0.04 2.12 2.11 1oqbB1 VAL 26 HG13 0.01 0.01 0.06 -0.04 0.97 1.01 1oqbB1 VAL 26 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 1oqbB1 GLN 27 H -0.01 0.11 0.16 -0.55 8.47 8.19 1oqbB1 GLN 27 HA -0.02 0.09 0.70 -0.75 4.36 4.37 1oqbB1 GLN 27 HB2 -0.02 -0.03 0.16 -0.04 2.15 2.22 1oqbB1 GLN 27 HB3 -0.04 -0.02 -0.02 -0.04 2.02 1.91 1oqbB1 GLN 27 HG2 -0.00 0.17 -0.03 -0.04 2.40 2.49 1oqbB1 GLN 27 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.39 1oqbB1 GLN 27 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1oqbB1 GLN 27 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.67 1oqbB1 VAL 28 H -0.05 0.19 0.15 -0.55 8.24 7.97 1oqbB1 VAL 28 HA -0.04 0.17 0.83 -0.75 4.13 4.34 1oqbB1 VAL 28 HB -0.07 -0.05 0.03 -0.04 2.12 1.99 1oqbB1 VAL 28 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.81 1oqbB1 VAL 28 HG23 -0.04 0.05 -0.15 -0.04 0.95 0.77 1oqbB1 THR 29 H -0.05 0.23 0.13 -0.55 8.28 8.04 1oqbB1 THR 29 HA -0.22 0.08 0.89 -0.75 4.39 4.39 1oqbB1 THR 29 HB -0.42 -0.01 0.03 -0.04 4.32 3.88 1oqbB1 THR 29 HG23 -0.08 0.02 -0.17 -0.04 1.22 0.94 1oqbB1 HIS 30 H -0.44 0.10 -0.03 -0.55 8.41 7.49 1oqbB1 HIS 30 HA -0.07 0.01 0.43 -0.75 4.63 4.25 1oqbB1 HIS 30 HB2 -0.04 0.08 -0.04 -0.04 3.26 3.22 1oqbB1 HIS 30 HB3 -0.04 -0.00 0.15 -0.04 3.20 3.26 1oqbB1 HIS 30 HD2 -0.03 0.01 -0.10 -0.04 6.97 6.80 1oqbB1 HIS 30 HE1 -0.05 0.09 0.05 -0.04 7.75 7.80 1oqbB1 SER 31 H -0.06 0.41 0.04 -0.55 8.46 8.30 1oqbB1 SER 31 HA -0.02 0.21 0.57 -0.75 4.49 4.49 1oqbB1 SER 31 HB2 -0.05 -0.01 0.06 -0.04 3.95 3.90 1oqbB1 SER 31 HB3 -0.06 0.00 -0.15 -0.04 3.93 3.68 1oqbB1 MET 32 H -0.02 0.10 -0.28 -0.55 8.47 7.72 1oqbB1 MET 32 HA -0.09 0.19 0.79 -0.75 4.52 4.65 1oqbB1 MET 32 HB2 -0.07 -0.07 -0.03 -0.04 2.15 1.94 1oqbB1 MET 32 HB3 -0.02 -0.01 0.01 -0.04 2.03 1.97 1oqbB1 MET 32 HG2 -0.06 0.13 -0.02 -0.04 2.63 2.64 1oqbB1 MET 32 HG3 -0.10 -0.07 0.01 -0.04 2.56 2.35 1oqbB1 MET 32 HE3 0.32 -0.04 0.03 -0.04 2.10 2.37 1oqbB1 PRO 33 HA -0.03 0.16 0.42 -0.51 4.44 4.48 1oqbB1 PRO 33 HB2 -0.03 -0.07 0.06 -0.04 2.28 2.20 1oqbB1 PRO 33 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 1oqbB1 PRO 33 HG2 -0.07 0.01 0.08 -0.04 2.03 2.01 1oqbB1 PRO 33 HG3 -0.06 0.10 0.08 -0.04 2.03 2.11 1oqbB1 PRO 33 HD2 -0.12 0.03 0.19 -0.04 3.68 3.74 1oqbB1 PRO 33 HD3 -0.10 0.27 0.23 -0.04 3.65 4.02 1oqbB1 PRO 34 HA -0.00 0.11 0.37 -0.51 4.44 4.41 1oqbB1 PRO 34 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 1oqbB1 PRO 34 HB3 -0.03 0.07 0.14 -0.04 2.02 2.16 1oqbB1 PRO 34 HG2 -0.02 0.05 0.11 -0.04 2.03 2.13 1oqbB1 PRO 34 HG3 -0.02 0.15 0.14 -0.04 2.03 2.26 1oqbB1 PRO 34 HD2 -0.02 0.03 0.21 -0.04 3.68 3.87 1oqbB1 PRO 34 HD3 -0.02 0.21 0.26 -0.04 3.65 4.05 1oqbB1 GLN 35 H -0.00 0.00 -0.17 -0.55 8.47 7.75 1oqbB1 GLN 35 HA 0.01 0.08 0.46 -0.75 4.36 4.15 1oqbB1 GLN 35 HB2 -0.00 0.03 0.02 -0.04 2.15 2.16 1oqbB1 GLN 35 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1oqbB1 GLN 35 HG2 -0.01 0.06 0.04 -0.04 2.40 2.45 1oqbB1 GLN 35 HG3 -0.01 0.00 -0.00 -0.04 2.39 2.34 1oqbB1 GLN 35 HE21 -0.02 0.02 0.00 -0.04 6.97 6.93 1oqbB1 GLN 35 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 1oqbB1 LYS 36 H 0.03 0.33 -0.86 -0.55 8.42 7.37 1oqbB1 LYS 36 HA 0.05 0.15 0.82 -0.75 4.32 4.59 1oqbB1 LYS 36 HB2 0.04 0.36 0.04 -0.04 1.87 2.27 1oqbB1 LYS 36 HB3 0.18 -0.07 0.02 -0.04 1.79 1.88 1oqbB1 LYS 36 HG2 0.10 -0.02 0.04 -0.04 1.46 1.54 1oqbB1 LYS 36 HG3 0.03 0.04 -0.05 -0.04 1.46 1.43 1oqbB1 LYS 36 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1oqbB1 LYS 36 HD3 -0.04 0.07 0.01 -0.04 1.68 1.68 1oqbB1 LYS 36 HE2 -0.26 0.00 0.03 -0.04 2.99 2.71 1oqbB1 LYS 36 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1oqbB1 ILE 37 H 0.06 0.59 0.05 -0.55 8.25 8.40 1oqbB1 ILE 37 HA 0.16 0.00 0.56 -0.75 4.18 4.15 1oqbB1 ILE 37 HB 0.04 0.16 0.21 -0.04 1.89 2.26 1oqbB1 ILE 37 HG12 -0.00 -0.01 -0.10 -0.04 1.49 1.34 1oqbB1 ILE 37 HG13 0.03 -0.08 0.05 -0.04 1.21 1.17 1oqbB1 ILE 37 HG23 0.05 0.00 -0.08 -0.04 0.93 0.86 1oqbB1 ILE 37 HD13 -0.01 0.04 0.08 -0.04 0.88 0.95 1oqbB1 GLU 38 H 0.06 0.21 -0.25 -0.55 8.60 8.08 1oqbB1 GLU 38 HA 0.07 0.05 0.35 -0.75 4.29 4.01 1oqbB1 GLU 38 HB2 0.03 0.12 0.06 -0.04 2.09 2.25 1oqbB1 GLU 38 HB3 0.03 0.04 -0.04 -0.04 1.99 1.98 1oqbB1 GLU 38 HG2 0.03 0.05 0.04 -0.04 2.34 2.41 1oqbB1 GLU 38 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 1oqbB1 ILE 39 H 0.02 0.25 -0.39 -0.55 8.25 7.58 1oqbB1 ILE 39 HA -0.07 0.05 0.35 -0.75 4.18 3.76 1oqbB1 ILE 39 HB -0.15 0.03 0.09 -0.04 1.89 1.82 1oqbB1 ILE 39 HG12 -0.48 -0.00 -0.02 -0.04 1.49 0.95 1oqbB1 ILE 39 HG13 -0.91 0.02 -0.40 -0.04 1.21 -0.12 1oqbB1 ILE 39 HG23 -0.02 0.14 0.12 -0.04 0.93 1.13 1oqbB1 ILE 39 HD13 -0.41 0.00 -0.04 -0.04 0.88 0.39 1oqbB1 PHE 40 H 0.15 0.36 -0.26 -0.55 8.34 8.04 1oqbB1 PHE 40 HA 0.18 0.07 0.56 -0.75 4.62 4.67 1oqbB1 PHE 40 HB2 -0.10 0.11 0.17 -0.04 3.15 3.29 1oqbB1 PHE 40 HB3 -0.35 0.06 -0.04 -0.04 3.06 2.69 1oqbB1 PHE 40 HD2 -0.39 0.09 0.02 -0.04 7.28 6.96 1oqbB1 PHE 40 HE2 -0.14 0.03 -0.07 -0.04 7.38 7.15 1oqbB1 PHE 40 HZ -0.69 -0.02 -0.14 -0.04 7.32 6.43 1oqbB1 LYS 41 H 0.20 0.36 -0.03 -0.55 8.42 8.40 1oqbB1 LYS 41 HA 0.31 0.05 0.65 -0.75 4.32 4.57 1oqbB1 LYS 41 HB2 0.12 0.02 0.17 -0.04 1.87 2.14 1oqbB1 LYS 41 HB3 0.12 -0.03 0.04 -0.04 1.79 1.89 1oqbB1 LYS 41 HG2 0.18 -0.01 0.07 -0.04 1.46 1.66 1oqbB1 LYS 41 HG3 0.14 0.06 0.01 -0.04 1.46 1.64 1oqbB1 LYS 41 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.68 1oqbB1 LYS 41 HD3 0.09 -0.01 0.02 -0.04 1.68 1.73 1oqbB1 LYS 41 HE2 0.08 -0.00 0.01 -0.04 2.99 3.04 1oqbB1 LYS 41 HE3 0.08 0.02 -0.01 -0.04 2.99 3.04 1oqbB1 SER 42 H 0.10 0.72 -0.05 -0.55 8.46 8.69 1oqbB1 SER 42 HA 0.07 0.03 0.53 -0.75 4.49 4.37 1oqbB1 SER 42 HB2 0.00 0.12 0.17 -0.04 3.95 4.20 1oqbB1 SER 42 HB3 0.02 -0.04 0.03 -0.04 3.93 3.91 1oqbB1 LEU 43 H 0.15 0.47 -0.16 -0.55 8.37 8.28 1oqbB1 LEU 43 HA 0.12 0.03 0.35 -0.75 4.35 4.09 1oqbB1 LEU 43 HB2 0.29 0.08 0.21 -0.04 1.64 2.18 1oqbB1 LEU 43 HB3 0.44 -0.08 0.10 -0.04 1.64 2.06 1oqbB1 LEU 43 HG -0.20 0.13 0.06 -0.04 1.64 1.58 1oqbB1 LEU 43 HD13 -0.36 -0.01 -0.07 -0.04 0.93 0.44 1oqbB1 LEU 43 HD23 -0.34 -0.01 -0.00 -0.04 0.89 0.49 1oqbB1 ASP 44 H 0.18 0.30 -1.09 -0.55 8.40 7.25 1oqbB1 ASP 44 HA -0.21 -0.00 0.26 -0.75 4.63 3.92 1oqbB1 ASP 44 HB2 0.17 0.24 0.19 -0.04 2.71 3.26 1oqbB1 ASP 44 HB3 0.05 0.00 0.16 -0.04 2.70 2.87 1oqbB1 ASN 45 H 0.04 0.27 0.02 -0.55 8.53 8.32 1oqbB1 ASN 45 HA -0.07 0.05 0.55 -0.75 4.76 4.55 1oqbB1 ASN 45 HB2 0.01 0.02 0.14 -0.04 2.88 3.00 1oqbB1 ASN 45 HB3 0.02 0.06 0.03 -0.04 2.79 2.86 1oqbB1 ASN 45 HD21 -0.04 0.03 -0.02 -0.04 7.03 6.96 1oqbB1 ASN 45 HD22 -0.01 0.02 -0.10 -0.04 7.74 7.62 1oqbB1 TRP 46 H 0.19 0.15 -0.30 -0.55 7.97 7.47 1oqbB1 TRP 46 HA -0.08 0.06 0.43 -0.75 4.62 4.28 1oqbB1 TRP 46 HB2 -0.04 -0.02 0.07 -0.04 3.23 3.20 1oqbB1 TRP 46 HB3 -0.05 0.17 0.11 -0.04 3.23 3.41 1oqbB1 TRP 46 HD1 -0.03 -0.01 -0.01 -0.04 7.22 7.13 1oqbB1 TRP 46 HE1 -0.02 0.02 -0.03 -0.04 10.20 10.13 1oqbB1 TRP 46 HE3 -0.11 0.07 -0.22 -0.04 7.59 7.29 1oqbB1 TRP 46 HZ2 -0.01 0.04 -0.05 -0.04 7.44 7.38 1oqbB1 TRP 46 HZ3 -0.03 -0.05 -0.11 -0.04 7.13 6.91 1oqbB1 TRP 46 HH2 -0.03 0.08 -0.45 -0.04 7.19 6.76 1oqbB1 ALA 47 H -0.00 0.54 -0.19 -0.55 8.40 8.20 1oqbB1 ALA 47 HA -0.54 0.04 0.39 -0.75 4.34 3.48 1oqbB1 ALA 47 HB3 -0.82 0.04 0.06 -0.04 1.41 0.65 1oqbB1 GLU 48 H -0.26 0.41 -0.11 -0.55 8.60 8.10 1oqbB1 GLU 48 HA -0.20 -0.03 0.47 -0.75 4.29 3.78 1oqbB1 GLU 48 HB2 -0.15 -0.02 0.19 -0.04 2.09 2.07 1oqbB1 GLU 48 HB3 -0.14 0.15 0.12 -0.04 1.99 2.08 1oqbB1 GLU 48 HG2 -0.10 0.03 0.14 -0.04 2.34 2.37 1oqbB1 GLU 48 HG3 -0.08 -0.05 0.07 -0.04 2.34 2.23 1oqbB1 GLU 49 H -0.33 0.35 -0.40 -0.55 8.60 7.68 1oqbB1 GLU 49 HA -0.22 0.22 0.83 -0.75 4.29 4.37 1oqbB1 GLU 49 HB2 -0.21 0.08 0.07 -0.04 2.09 1.99 1oqbB1 GLU 49 HB3 -0.24 -0.01 0.05 -0.04 1.99 1.75 1oqbB1 GLU 49 HG2 -0.13 -0.01 0.04 -0.04 2.34 2.20 1oqbB1 GLU 49 HG3 -0.13 0.04 -0.05 -0.04 2.34 2.16 1oqbB1 ASN 50 H -0.60 0.06 -0.24 -0.55 8.53 7.21 1oqbB1 ASN 50 HA -0.45 0.21 0.93 -0.75 4.76 4.70 1oqbB1 ASN 50 HB2 -2.00 0.12 0.03 -0.04 2.88 0.98 1oqbB1 ASN 50 HB3 -1.00 -0.04 -0.01 -0.04 2.79 1.70 1oqbB1 ASN 50 HD21 -0.68 -0.08 -0.08 -0.04 7.03 6.16 1oqbB1 ASN 50 HD22 -1.62 0.44 0.02 -0.04 7.74 6.55 1oqbB1 ILE 51 H -0.48 0.43 0.13 -0.55 8.25 7.78 1oqbB1 ILE 51 HA -0.29 0.18 0.93 -0.75 4.18 4.25 1oqbB1 ILE 51 HB -0.45 0.10 0.14 -0.04 1.89 1.64 1oqbB1 ILE 51 HG12 -0.55 -0.05 -0.01 -0.04 1.49 0.85 1oqbB1 ILE 51 HG13 -0.38 -0.05 -0.03 -0.04 1.21 0.71 1oqbB1 ILE 51 HG23 -1.14 -0.01 -0.07 -0.04 0.93 -0.33 1oqbB1 ILE 51 HD13 -0.27 0.07 -0.22 -0.04 0.88 0.42 1oqbB1 LEU 52 H -0.23 0.33 0.08 -0.55 8.37 8.01 1oqbB1 LEU 52 HA 0.06 0.07 0.47 -0.75 4.35 4.19 1oqbB1 LEU 52 HB2 -0.09 0.23 0.28 -0.04 1.64 2.01 1oqbB1 LEU 52 HB3 0.01 -0.00 0.13 -0.04 1.64 1.73 1oqbB1 LEU 52 HG -0.13 0.01 0.06 -0.04 1.64 1.54 1oqbB1 LEU 52 HD13 -0.05 -0.02 0.07 -0.04 0.93 0.90 1oqbB1 LEU 52 HD23 0.16 0.02 -0.11 -0.04 0.89 0.91 1oqbB1 VAL 53 H -0.16 0.44 -0.73 -0.55 8.24 7.24 1oqbB1 VAL 53 HA -0.11 0.19 0.40 -0.75 4.13 3.86 1oqbB1 VAL 53 HB -0.20 -0.02 -0.02 -0.04 2.12 1.84 1oqbB1 VAL 53 HG13 -0.20 -0.00 -0.30 -0.04 0.97 0.43 1oqbB1 VAL 53 HG23 -0.56 0.01 -0.23 -0.04 0.95 0.14 1oqbB1 HIS 54 H -0.31 0.24 0.07 -0.55 8.41 7.86 1oqbB1 HIS 54 HA 0.07 0.06 0.41 -0.75 4.63 4.42 1oqbB1 HIS 54 HB2 0.05 0.06 0.14 -0.04 3.26 3.47 1oqbB1 HIS 54 HB3 0.18 -0.01 0.16 -0.04 3.20 3.49 1oqbB1 HIS 54 HD2 -0.24 0.02 0.19 -0.04 6.97 6.89 1oqbB1 HIS 54 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 1oqbB1 LEU 55 H 0.09 0.04 -1.47 -0.55 8.37 6.48 1oqbB1 LEU 55 HA 0.17 0.14 0.73 -0.75 4.35 4.64 1oqbB1 LEU 55 HB2 0.09 -0.02 -0.10 -0.04 1.64 1.57 1oqbB1 LEU 55 HB3 0.08 0.02 -0.13 -0.04 1.64 1.57 1oqbB1 LEU 55 HG 0.36 -0.03 -0.19 -0.04 1.64 1.74 1oqbB1 LEU 55 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.92 1oqbB1 LEU 55 HD23 0.24 0.05 -0.16 -0.04 0.89 0.98 1oqbB1 LYS 56 H 0.10 0.18 -0.13 -0.55 8.42 8.01 1oqbB1 LYS 56 HA 0.03 0.09 0.51 -0.75 4.32 4.20 1oqbB1 LYS 56 HB2 0.06 0.00 0.07 -0.04 1.87 1.96 1oqbB1 LYS 56 HB3 0.02 0.02 -0.12 -0.04 1.79 1.66 1oqbB1 LYS 56 HG2 0.05 0.02 -0.18 -0.04 1.46 1.31 1oqbB1 LYS 56 HG3 0.04 0.01 0.00 -0.04 1.46 1.47 1oqbB1 LYS 56 HD2 0.09 -0.00 -0.03 -0.04 1.69 1.71 1oqbB1 LYS 56 HD3 0.10 -0.00 -0.05 -0.04 1.68 1.68 1oqbB1 LYS 56 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.97 1oqbB1 LYS 56 HE3 0.06 0.03 -0.06 -0.04 2.99 2.98 1oqbB1 PRO 57 HA -0.01 0.07 0.44 -0.51 4.44 4.44 1oqbB1 PRO 57 HB2 -0.00 -0.12 -0.00 -0.04 2.28 2.11 1oqbB1 PRO 57 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1oqbB1 PRO 57 HG2 -0.00 0.02 0.07 -0.04 2.03 2.09 1oqbB1 PRO 57 HG3 -0.00 0.11 0.08 -0.04 2.03 2.18 1oqbB1 PRO 57 HD2 0.01 0.04 0.18 -0.04 3.68 3.88 1oqbB1 PRO 57 HD3 0.01 0.31 0.26 -0.04 3.65 4.19 1oqbB1 VAL 58 H -0.03 0.14 0.14 -0.55 8.24 7.94 1oqbB1 VAL 58 HA -0.07 0.14 0.29 -0.75 4.13 3.74 1oqbB1 VAL 58 HB -0.04 -0.07 0.12 -0.04 2.12 2.09 1oqbB1 VAL 58 HG13 -0.06 0.02 -0.11 -0.04 0.97 0.78 1oqbB1 VAL 58 HG23 -0.06 0.02 0.06 -0.04 0.95 0.93 1oqbB1 GLU 59 H -0.02 0.01 -0.22 -0.55 8.60 7.83 1oqbB1 GLU 59 HA -0.02 0.07 0.30 -0.75 4.29 3.90 1oqbB1 GLU 59 HB2 -0.01 -0.04 0.00 -0.04 2.09 2.01 1oqbB1 GLU 59 HB3 -0.00 0.04 -0.00 -0.04 1.99 1.98 1oqbB1 GLU 59 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.23 1oqbB1 GLU 59 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 1oqbB1 LYS 60 H -0.01 0.25 -0.49 -0.55 8.42 7.62 1oqbB1 LYS 60 HA 0.02 0.04 0.41 -0.75 4.32 4.05 1oqbB1 LYS 60 HB2 0.01 0.13 -0.00 -0.04 1.87 1.97 1oqbB1 LYS 60 HB3 0.03 -0.04 0.00 -0.04 1.79 1.75 1oqbB1 LYS 60 HG2 0.01 -0.07 -0.02 -0.04 1.46 1.33 1oqbB1 LYS 60 HG3 0.02 -0.00 0.00 -0.04 1.46 1.43 1oqbB1 LYS 60 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1oqbB1 LYS 60 HD3 0.01 0.06 -0.19 -0.04 1.68 1.52 1oqbB1 LYS 60 HE2 0.01 -0.00 -0.09 -0.04 2.99 2.86 1oqbB1 LYS 60 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1oqbB1 CYS 61 H -0.03 0.32 -0.24 -0.55 8.50 8.00 1oqbB1 CYS 61 HA -0.01 -0.08 0.49 -0.75 4.58 4.23 1oqbB1 CYS 61 HB2 -0.13 0.15 0.14 -0.04 2.97 3.09 1oqbB1 CYS 61 HB3 -0.33 0.13 -0.02 -0.04 2.97 2.70 1oqbB1 TRP 62 H 0.22 0.04 0.17 -0.55 7.97 7.85 1oqbB1 TRP 62 HA 0.04 0.07 0.57 -0.75 4.62 4.53 1oqbB1 TRP 62 HB2 0.22 -0.00 0.06 -0.04 3.23 3.48 1oqbB1 TRP 62 HB3 0.12 0.02 0.12 -0.04 3.23 3.45 1oqbB1 TRP 62 HD1 0.09 0.02 0.06 -0.04 7.22 7.34 1oqbB1 TRP 62 HE1 0.04 0.02 -0.03 -0.04 10.20 10.19 1oqbB1 TRP 62 HE3 0.30 0.07 -0.66 -0.04 7.59 7.25 1oqbB1 TRP 62 HZ2 0.08 0.01 -0.14 -0.04 7.44 7.35 1oqbB1 TRP 62 HZ3 0.06 -0.05 -0.25 -0.04 7.13 6.86 1oqbB1 TRP 62 HH2 0.09 -0.02 -0.24 -0.04 7.19 6.97 1oqbB1 GLN 63 H 0.37 0.14 0.19 -0.55 8.47 8.63 1oqbB1 GLN 63 HA -0.05 0.25 0.72 -0.75 4.36 4.52 1oqbB1 GLN 63 HB2 0.10 -0.08 0.05 -0.04 2.15 2.18 1oqbB1 GLN 63 HB3 0.06 -0.06 0.09 -0.04 2.02 2.08 1oqbB1 GLN 63 HG2 -0.01 0.17 -0.29 -0.04 2.40 2.23 1oqbB1 GLN 63 HG3 -0.01 -0.05 -0.04 -0.04 2.39 2.24 1oqbB1 GLN 63 HE21 -0.18 -0.05 -0.03 -0.04 6.97 6.67 1oqbB1 GLN 63 HE22 -0.10 0.11 -0.12 -0.04 7.69 7.54 1oqbB1 PRO 64 HA 0.54 0.10 0.36 -0.51 4.44 4.93 1oqbB1 PRO 64 HB2 0.16 0.00 0.03 -0.04 2.28 2.44 1oqbB1 PRO 64 HB3 0.21 0.05 0.00 -0.04 2.02 2.24 1oqbB1 PRO 64 HG2 0.09 0.04 0.09 -0.04 2.03 2.22 1oqbB1 PRO 64 HG3 0.25 0.17 0.14 -0.04 2.03 2.55 1oqbB1 PRO 64 HD2 0.08 0.09 0.19 -0.04 3.68 4.00 1oqbB1 PRO 64 HD3 -0.00 0.21 0.21 -0.04 3.65 4.03 1oqbB1 GLN 65 H 0.16 0.12 -0.22 -0.55 8.47 7.97 1oqbB1 GLN 65 HA 0.12 0.09 0.30 -0.75 4.36 4.13 1oqbB1 GLN 65 HB2 0.07 -0.01 0.07 -0.04 2.15 2.23 1oqbB1 GLN 65 HB3 0.07 0.00 -0.01 -0.04 2.02 2.04 1oqbB1 GLN 65 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.35 1oqbB1 GLN 65 HG3 0.04 0.03 -0.11 -0.04 2.39 2.30 1oqbB1 GLN 65 HE21 0.09 0.53 -0.14 -0.04 6.97 7.41 1oqbB1 GLN 65 HE22 0.06 -0.01 0.01 -0.04 7.69 7.72 1oqbB1 ASP 66 H 0.17 0.38 -0.41 -0.55 8.40 8.00 1oqbB1 ASP 66 HA -0.08 0.01 0.32 -0.75 4.63 4.13 1oqbB1 ASP 66 HB2 -0.22 0.11 0.08 -0.04 2.71 2.64 1oqbB1 ASP 66 HB3 -0.41 -0.02 0.08 -0.04 2.70 2.31 1oqbB1 PHE 67 H 0.26 0.59 -0.33 -0.55 8.34 8.31 1oqbB1 PHE 67 HA -0.01 0.15 0.77 -0.75 4.62 4.78 1oqbB1 PHE 67 HB2 -0.01 0.07 0.06 -0.04 3.15 3.22 1oqbB1 PHE 67 HB3 -0.06 -0.03 0.11 -0.04 3.06 3.03 1oqbB1 PHE 67 HD2 -0.07 0.04 -0.08 -0.04 7.28 7.14 1oqbB1 PHE 67 HE2 -0.38 -0.03 -0.12 -0.04 7.38 6.81 1oqbB1 PHE 67 HZ -0.53 -0.02 -0.06 -0.04 7.32 6.67 1oqbB1 LEU 68 H 0.14 0.38 -0.14 -0.55 8.37 8.20 1oqbB1 LEU 68 HA 0.18 0.18 0.84 -0.75 4.35 4.79 1oqbB1 LEU 68 HB2 0.15 -0.03 -0.00 -0.04 1.64 1.71 1oqbB1 LEU 68 HB3 0.17 0.02 0.01 -0.04 1.64 1.80 1oqbB1 LEU 68 HG 0.21 0.01 -0.25 -0.04 1.64 1.57 1oqbB1 LEU 68 HD13 0.15 -0.04 -0.14 -0.04 0.93 0.86 1oqbB1 LEU 68 HD23 0.22 0.03 -0.10 -0.04 0.89 0.99 1oqbB1 PRO 69 HA 0.14 -0.02 0.41 -0.51 4.44 4.45 1oqbB1 PRO 69 HB2 0.40 0.00 -0.06 -0.04 2.28 2.58 1oqbB1 PRO 69 HB3 0.11 -0.01 0.03 -0.04 2.02 2.12 1oqbB1 PRO 69 HG2 0.06 0.05 0.01 -0.04 2.03 2.10 1oqbB1 PRO 69 HG3 0.05 0.05 -0.16 -0.04 2.03 1.92 1oqbB1 PRO 69 HD2 0.17 0.08 0.16 -0.04 3.68 4.05 1oqbB1 PRO 69 HD3 0.14 0.19 0.13 -0.04 3.65 4.07 1oqbB1 ASP 70 H 0.19 0.06 0.08 -0.55 8.40 8.18 1oqbB1 ASP 70 HA 0.06 0.27 0.74 -0.75 4.63 4.95 1oqbB1 ASP 70 HB2 0.06 0.17 0.05 -0.04 2.71 2.95 1oqbB1 ASP 70 HB3 0.08 -0.13 0.17 -0.04 2.70 2.77 1oqbB1 PRO 71 HA -1.22 0.05 0.25 -0.51 4.44 3.02 1oqbB1 PRO 71 HB2 -0.36 0.03 0.00 -0.04 2.28 1.91 1oqbB1 PRO 71 HB3 -0.61 0.05 0.06 -0.04 2.02 1.48 1oqbB1 PRO 71 HG2 -0.13 0.01 0.01 -0.04 2.03 1.88 1oqbB1 PRO 71 HG3 -0.11 0.07 0.05 -0.04 2.03 1.99 1oqbB1 PRO 71 HD2 -0.03 0.05 0.21 -0.04 3.68 3.88 1oqbB1 PRO 71 HD3 -0.00 0.44 0.22 -0.04 3.65 4.27 1oqbB1 ALA 72 H -0.08 0.08 -0.42 -0.55 8.40 7.43 1oqbB1 ALA 72 HA -0.08 0.23 0.84 -0.75 4.34 4.58 1oqbB1 ALA 72 HB3 -0.04 0.00 0.07 -0.04 1.41 1.41 1oqbB1 SER 73 H -0.00 0.49 -0.21 -0.55 8.46 8.19 1oqbB1 SER 73 HA 0.02 0.22 0.96 -0.75 4.49 4.94 1oqbB1 SER 73 HB2 0.03 0.07 0.00 -0.04 3.95 4.01 1oqbB1 SER 73 HB3 0.08 0.11 0.13 -0.04 3.93 4.22 1oqbB1 ASP 74 H 0.03 0.21 0.16 -0.55 8.40 8.25 1oqbB1 ASP 74 HA 0.05 0.13 0.56 -0.75 4.63 4.62 1oqbB1 ASP 74 HB2 0.03 -0.00 0.10 -0.04 2.71 2.79 1oqbB1 ASP 74 HB3 0.03 0.03 0.10 -0.04 2.70 2.81 1oqbB1 GLY 75 H 0.06 0.04 -0.27 -0.55 8.43 7.71 1oqbB1 GLY 75 HA2 0.04 0.08 0.38 -0.51 4.01 4.00 1oqbB1 GLY 75 HA3 0.06 0.06 0.24 -0.51 4.01 3.86 1oqbB1 PHE 76 H 0.21 0.48 -0.44 -0.55 8.34 8.05 1oqbB1 PHE 76 HA 0.02 -0.08 0.13 -0.75 4.62 3.94 1oqbB1 PHE 76 HB2 0.02 0.25 0.10 -0.04 3.15 3.48 1oqbB1 PHE 76 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 1oqbB1 PHE 76 HD2 0.03 -0.07 -0.23 -0.04 7.28 6.96 1oqbB1 PHE 76 HE2 0.04 0.04 -0.09 -0.04 7.38 7.34 1oqbB1 PHE 76 HZ 0.06 0.03 -0.04 -0.04 7.32 7.33 1oqbB1 ASP 77 H 0.09 0.21 -0.10 -0.55 8.40 8.05 1oqbB1 ASP 77 HA -0.27 0.06 0.37 -0.75 4.63 4.04 1oqbB1 ASP 77 HB2 0.00 0.00 0.15 -0.04 2.71 2.82 1oqbB1 ASP 77 HB3 -0.04 0.03 0.01 -0.04 2.70 2.65 1oqbB1 GLU 78 H -0.02 0.20 -0.03 -0.55 8.60 8.21 1oqbB1 GLU 78 HA -0.04 0.02 0.33 -0.75 4.29 3.84 1oqbB1 GLU 78 HB2 -0.01 0.00 0.14 -0.04 2.09 2.18 1oqbB1 GLU 78 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.06 1oqbB1 GLU 78 HG2 0.01 0.05 0.12 -0.04 2.34 2.48 1oqbB1 GLU 78 HG3 0.00 0.04 -0.10 -0.04 2.34 2.25 1oqbB1 GLN 79 H -0.06 0.38 -0.72 -0.55 8.47 7.52 1oqbB1 GLN 79 HA -0.01 0.04 0.45 -0.75 4.36 4.09 1oqbB1 GLN 79 HB2 -0.00 0.14 0.12 -0.04 2.15 2.37 1oqbB1 GLN 79 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.98 1oqbB1 GLN 79 HG2 0.03 0.00 -0.07 -0.04 2.40 2.32 1oqbB1 GLN 79 HG3 0.03 0.22 -0.11 -0.04 2.39 2.48 1oqbB1 GLN 79 HE21 0.05 0.01 -0.03 -0.04 6.97 6.96 1oqbB1 GLN 79 HE22 0.03 0.03 -0.05 -0.04 7.69 7.66 1oqbB1 VAL 80 H -0.26 0.69 0.25 -0.55 8.24 8.38 1oqbB1 VAL 80 HA -0.12 0.03 0.53 -0.75 4.13 3.82 1oqbB1 VAL 80 HB -0.38 0.04 0.20 -0.04 2.12 1.93 1oqbB1 VAL 80 HG13 -0.17 0.00 -0.05 -0.04 0.97 0.71 1oqbB1 VAL 80 HG23 -0.76 0.02 0.04 -0.04 0.95 0.22 1oqbB1 ARG 81 H -0.12 0.74 -0.04 -0.55 8.46 8.48 1oqbB1 ARG 81 HA -0.07 0.03 0.41 -0.75 4.34 3.96 1oqbB1 ARG 81 HB2 -0.07 0.01 0.04 -0.04 1.90 1.84 1oqbB1 ARG 81 HB3 -0.05 0.04 0.07 -0.04 1.80 1.82 1oqbB1 ARG 81 HG2 -0.03 0.01 -0.11 -0.04 1.67 1.50 1oqbB1 ARG 81 HG3 -0.04 -0.00 0.04 -0.04 1.67 1.63 1oqbB1 ARG 81 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.14 1oqbB1 ARG 81 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10 1oqbB1 GLU 82 H -0.03 0.54 -0.14 -0.55 8.60 8.43 1oqbB1 GLU 82 HA -0.01 -0.02 0.46 -0.75 4.29 3.98 1oqbB1 GLU 82 HB2 -0.00 0.12 0.27 -0.04 2.09 2.44 1oqbB1 GLU 82 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 1oqbB1 GLU 82 HG2 -0.00 -0.04 0.08 -0.04 2.34 2.34 1oqbB1 GLU 82 HG3 -0.01 -0.02 0.10 -0.04 2.34 2.37 1oqbB1 LEU 83 H -0.00 0.68 -0.11 -0.55 8.37 8.38 1oqbB1 LEU 83 HA 0.08 -0.07 0.36 -0.75 4.35 3.96 1oqbB1 LEU 83 HB2 0.04 0.04 0.15 -0.04 1.64 1.83 1oqbB1 LEU 83 HB3 -0.01 0.16 0.18 -0.04 1.64 1.93 1oqbB1 LEU 83 HG 0.22 -0.08 0.03 -0.04 1.64 1.77 1oqbB1 LEU 83 HD13 0.12 -0.01 0.02 -0.04 0.93 1.02 1oqbB1 LEU 83 HD23 -0.17 0.02 -0.27 -0.04 0.89 0.43 1oqbB1 ARG 84 H -0.03 0.52 -0.12 -0.55 8.46 8.28 1oqbB1 ARG 84 HA -0.02 0.08 0.53 -0.75 4.34 4.17 1oqbB1 ARG 84 HB2 -0.05 -0.02 0.12 -0.04 1.90 1.91 1oqbB1 ARG 84 HB3 -0.06 0.02 0.06 -0.04 1.80 1.78 1oqbB1 ARG 84 HG2 -0.09 0.17 0.01 -0.04 1.67 1.71 1oqbB1 ARG 84 HG3 -0.07 0.29 0.13 -0.04 1.67 1.98 1oqbB1 ARG 84 HD2 -0.10 -0.13 -0.09 -0.04 3.22 2.86 1oqbB1 ARG 84 HD3 -0.07 -0.09 -0.01 -0.04 3.22 3.00 1oqbB1 GLU 85 H -0.01 0.62 0.07 -0.55 8.60 8.73 1oqbB1 GLU 85 HA -0.00 -0.02 0.50 -0.75 4.29 4.02 1oqbB1 GLU 85 HB2 -0.01 0.20 0.21 -0.04 2.09 2.45 1oqbB1 GLU 85 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1oqbB1 GLU 85 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 1oqbB1 GLU 85 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.38 1oqbB1 ARG 86 H 0.03 0.58 -0.25 -0.55 8.46 8.26 1oqbB1 ARG 86 HA 0.03 0.03 0.47 -0.75 4.34 4.11 1oqbB1 ARG 86 HB2 0.05 0.20 0.16 -0.04 1.90 2.27 1oqbB1 ARG 86 HB3 0.06 -0.07 -0.05 -0.04 1.80 1.70 1oqbB1 ARG 86 HG2 0.02 -0.10 0.04 -0.04 1.67 1.59 1oqbB1 ARG 86 HG3 0.02 0.02 0.04 -0.04 1.67 1.71 1oqbB1 ARG 86 HD2 0.02 0.18 0.05 -0.04 3.22 3.43 1oqbB1 ARG 86 HD3 0.03 -0.11 -0.02 -0.04 3.22 3.08 1oqbB1 ALA 87 H 0.08 0.38 -0.08 -0.55 8.40 8.23 1oqbB1 ALA 87 HA 0.22 -0.03 0.40 -0.75 4.34 4.17 1oqbB1 ALA 87 HB3 0.18 0.02 0.18 -0.04 1.41 1.75 1oqbB1 LYS 88 H 0.05 0.34 -0.44 -0.55 8.42 7.82 1oqbB1 LYS 88 HA 0.04 0.05 0.56 -0.75 4.32 4.21 1oqbB1 LYS 88 HB2 0.01 0.21 0.15 -0.04 1.87 2.20 1oqbB1 LYS 88 HB3 0.01 -0.10 0.04 -0.04 1.79 1.70 1oqbB1 LYS 88 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1oqbB1 LYS 88 HG3 -0.00 0.18 0.08 -0.04 1.46 1.68 1oqbB1 LYS 88 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 1oqbB1 LYS 88 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 1oqbB1 LYS 88 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.87 1oqbB1 LYS 88 HE3 -0.03 0.05 -0.02 -0.04 2.99 2.95 1oqbB1 GLU 89 H 0.03 0.35 -0.13 -0.55 8.60 8.30 1oqbB1 GLU 89 HA -0.01 0.01 0.52 -0.75 4.29 4.06 1oqbB1 GLU 89 HB2 0.01 0.19 0.18 -0.04 2.09 2.43 1oqbB1 GLU 89 HB3 0.01 -0.05 0.23 -0.04 1.99 2.14 1oqbB1 GLU 89 HG2 0.01 0.07 0.11 -0.04 2.34 2.48 1oqbB1 GLU 89 HG3 0.01 -0.05 0.07 -0.04 2.34 2.33 1oqbB1 ILE 90 H 0.06 0.32 -0.78 -0.55 8.25 7.30 1oqbB1 ILE 90 HA -0.33 0.16 0.97 -0.75 4.18 4.22 1oqbB1 ILE 90 HB 0.10 0.14 0.15 -0.04 1.89 2.24 1oqbB1 ILE 90 HG12 -0.31 -0.04 -0.01 -0.04 1.49 1.10 1oqbB1 ILE 90 HG13 -0.08 0.12 -0.21 -0.04 1.21 1.00 1oqbB1 ILE 90 HG23 -0.62 -0.02 -0.16 -0.04 0.93 0.09 1oqbB1 ILE 90 HD13 -0.12 -0.05 -0.05 -0.04 0.88 0.62 1oqbB1 PRO 91 HA 0.04 0.13 0.32 -0.51 4.44 4.42 1oqbB1 PRO 91 HB2 0.02 -0.20 0.07 -0.04 2.28 2.13 1oqbB1 PRO 91 HB3 -0.06 0.11 0.14 -0.04 2.02 2.16 1oqbB1 PRO 91 HG2 -0.06 -0.17 0.09 -0.04 2.03 1.84 1oqbB1 PRO 91 HG3 -0.26 0.11 0.10 -0.04 2.03 1.94 1oqbB1 PRO 91 HD2 -0.75 0.09 0.24 -0.04 3.68 3.22 1oqbB1 PRO 91 HD3 -0.67 0.31 0.21 -0.04 3.65 3.46 1oqbB1 ASP 92 H 0.11 0.18 0.20 -0.55 8.40 8.34 1oqbB1 ASP 92 HA 0.30 0.16 0.45 -0.75 4.63 4.79 1oqbB1 ASP 92 HB2 0.10 -0.01 0.16 -0.04 2.71 2.92 1oqbB1 ASP 92 HB3 0.13 -0.01 -0.07 -0.04 2.70 2.71 1oqbB1 ASP 93 H 0.10 0.11 -0.13 -0.55 8.40 7.93 1oqbB1 ASP 93 HA 0.04 0.06 0.32 -0.75 4.63 4.29 1oqbB1 ASP 93 HB2 0.04 0.07 -0.03 -0.04 2.71 2.75 1oqbB1 ASP 93 HB3 0.05 0.03 0.10 -0.04 2.70 2.84 1oqbB1 TYR 94 H 0.17 0.13 -0.23 -0.55 8.29 7.81 1oqbB1 TYR 94 HA -0.01 0.01 0.38 -0.75 4.56 4.18 1oqbB1 TYR 94 HB2 -0.04 -0.01 0.06 -0.04 3.06 3.03 1oqbB1 TYR 94 HB3 -0.15 0.30 -0.00 -0.04 2.98 3.09 1oqbB1 TYR 94 HD2 -0.33 0.04 -0.22 -0.04 7.15 6.60 1oqbB1 TYR 94 HE2 -0.18 0.02 -0.03 -0.04 6.85 6.63 1oqbB1 PHE 95 H 0.33 0.46 -0.27 -0.55 8.34 8.31 1oqbB1 PHE 95 HA 0.16 -0.02 0.35 -0.75 4.62 4.35 1oqbB1 PHE 95 HB2 0.12 0.12 0.14 -0.04 3.15 3.50 1oqbB1 PHE 95 HB3 0.11 -0.07 -0.09 -0.04 3.06 2.96 1oqbB1 PHE 95 HD2 0.13 0.02 -0.10 -0.04 7.28 7.29 1oqbB1 PHE 95 HE2 0.15 0.18 0.03 -0.04 7.38 7.70 1oqbB1 PHE 95 HZ 0.13 -0.01 0.04 -0.04 7.32 7.44 1oqbB1 VAL 96 H 0.16 0.61 -0.17 -0.55 8.24 8.30 1oqbB1 VAL 96 HA 0.26 -0.07 0.36 -0.75 4.13 3.93 1oqbB1 VAL 96 HB -0.09 0.21 0.18 -0.04 2.12 2.38 1oqbB1 VAL 96 HG13 -0.35 -0.02 -0.11 -0.04 0.97 0.45 1oqbB1 VAL 96 HG23 -0.24 0.01 -0.06 -0.04 0.95 0.63 1oqbB1 VAL 97 H 0.03 0.56 -0.08 -0.55 8.24 8.20 1oqbB1 VAL 97 HA 0.47 -0.04 0.36 -0.75 4.13 4.16 1oqbB1 VAL 97 HB -0.23 0.19 0.14 -0.04 2.12 2.18 1oqbB1 VAL 97 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.72 1oqbB1 VAL 97 HG23 -0.07 0.05 -0.06 -0.04 0.95 0.82 1oqbB1 LEU 98 H -0.21 0.81 -0.04 -0.55 8.37 8.38 1oqbB1 LEU 98 HA -0.12 -0.03 0.37 -0.75 4.35 3.82 1oqbB1 LEU 98 HB2 -0.43 0.06 0.04 -0.04 1.64 1.27 1oqbB1 LEU 98 HB3 0.03 0.08 0.08 -0.04 1.64 1.79 1oqbB1 LEU 98 HG 0.07 -0.04 -0.12 -0.04 1.64 1.51 1oqbB1 LEU 98 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.82 1oqbB1 LEU 98 HD23 0.17 0.01 -0.07 -0.04 0.89 0.96 1oqbB1 VAL 99 H 0.01 0.85 -0.19 -0.55 8.24 8.36 1oqbB1 VAL 99 HA -0.15 -0.00 0.30 -0.75 4.13 3.52 1oqbB1 VAL 99 HB -0.19 0.14 0.16 -0.04 2.12 2.19 1oqbB1 VAL 99 HG13 -0.95 -0.05 -0.14 -0.04 0.97 -0.20 1oqbB1 VAL 99 HG23 0.07 0.07 -0.03 -0.04 0.95 1.02 1oqbB1 GLY 100 H -0.24 0.70 -0.03 -0.55 8.43 8.31 1oqbB1 GLY 100 HA2 -0.92 -0.03 0.44 -0.51 4.01 3.00 1oqbB1 GLY 100 HA3 -1.51 0.05 0.29 -0.51 4.01 2.33 1oqbB1 ASP 101 H -0.01 0.74 -0.12 -0.55 8.40 8.46 1oqbB1 ASP 101 HA 0.06 -0.05 0.37 -0.75 4.63 4.26 1oqbB1 ASP 101 HB2 0.01 0.20 0.20 -0.04 2.71 3.08 1oqbB1 ASP 101 HB3 0.10 -0.05 -0.05 -0.04 2.70 2.66 1oqbB1 MET 102 H -0.08 0.66 -0.17 -0.55 8.47 8.33 1oqbB1 MET 102 HA 0.03 -0.02 0.30 -0.75 4.52 4.06 1oqbB1 MET 102 HB2 0.00 0.03 0.04 -0.04 2.15 2.19 1oqbB1 MET 102 HB3 -0.11 0.11 0.13 -0.04 2.03 2.12 1oqbB1 MET 102 HG2 0.01 -0.06 -0.00 -0.04 2.63 2.53 1oqbB1 MET 102 HG3 0.02 -0.00 -0.28 -0.04 2.56 2.26 1oqbB1 MET 102 HE3 -0.02 -0.01 -0.08 -0.04 2.10 1.96 1oqbB1 ILE 103 H -0.25 0.62 -0.16 -0.55 8.25 7.91 1oqbB1 ILE 103 HA -0.09 -0.01 0.43 -0.75 4.18 3.76 1oqbB1 ILE 103 HB -0.34 0.10 0.19 -0.04 1.89 1.79 1oqbB1 ILE 103 HG12 -0.15 -0.01 -0.00 -0.04 1.49 1.28 1oqbB1 ILE 103 HG13 -0.31 -0.01 -0.01 -0.04 1.21 0.84 1oqbB1 ILE 103 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 1oqbB1 ILE 103 HD13 -0.85 -0.02 -0.07 -0.04 0.88 -0.10 1oqbB1 THR 104 H -0.04 0.63 -0.09 -0.55 8.28 8.23 1oqbB1 THR 104 HA 0.12 -0.01 0.26 -0.75 4.39 4.00 1oqbB1 THR 104 HB 0.11 0.18 0.08 -0.04 4.32 4.66 1oqbB1 THR 104 HG23 0.21 -0.04 -0.13 -0.04 1.22 1.21 1oqbB1 GLU 105 H 0.07 0.43 -0.36 -0.55 8.60 8.20 1oqbB1 GLU 105 HA 0.11 -0.01 0.31 -0.75 4.29 3.95 1oqbB1 GLU 105 HB2 0.06 0.25 0.11 -0.04 2.09 2.47 1oqbB1 GLU 105 HB3 0.09 -0.15 -0.08 -0.04 1.99 1.82 1oqbB1 GLU 105 HG2 0.15 0.17 0.02 -0.04 2.34 2.64 1oqbB1 GLU 105 HG3 0.11 -0.03 -0.12 -0.04 2.34 2.26 1oqbB1 GLU 106 H 0.03 0.51 -0.13 -0.55 8.60 8.46 1oqbB1 GLU 106 HA 0.02 -0.03 0.43 -0.75 4.29 3.95 1oqbB1 GLU 106 HB2 0.01 0.12 0.16 -0.04 2.09 2.33 1oqbB1 GLU 106 HB3 0.01 -0.07 0.12 -0.04 1.99 2.02 1oqbB1 GLU 106 HG2 0.02 -0.07 0.06 -0.04 2.34 2.30 1oqbB1 GLU 106 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.31 1oqbB1 ALA 107 H 0.08 0.45 -0.48 -0.55 8.40 7.91 1oqbB1 ALA 107 HA 0.08 0.05 0.56 -0.75 4.34 4.28 1oqbB1 ALA 107 HB3 0.13 0.03 0.05 -0.04 1.41 1.58 1oqbB1 LEU 108 H 0.07 0.24 -0.81 -0.55 8.37 7.33 1oqbB1 LEU 108 HA 0.19 -0.02 0.24 -0.75 4.35 4.01 1oqbB1 LEU 108 HB2 -0.01 0.20 0.11 -0.04 1.64 1.89 1oqbB1 LEU 108 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 1oqbB1 LEU 108 HG 0.03 -0.07 -0.30 -0.04 1.64 1.26 1oqbB1 LEU 108 HD13 -0.12 -0.04 0.00 -0.04 0.93 0.73 1oqbB1 LEU 108 HD23 -0.14 0.03 -0.08 -0.04 0.89 0.65 1oqbB1 PRO 109 HA 0.08 0.00 0.39 -0.51 4.44 4.41 1oqbB1 PRO 109 HB2 0.06 0.06 0.03 -0.04 2.28 2.39 1oqbB1 PRO 109 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 1oqbB1 PRO 109 HG2 0.04 0.09 0.06 -0.04 2.03 2.17 1oqbB1 PRO 109 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 1oqbB1 PRO 109 HD2 0.06 0.17 -0.17 -0.04 3.68 3.70 1oqbB1 PRO 109 HD3 0.04 0.10 0.11 -0.04 3.65 3.86 1oqbB1 THR 110 H 0.11 0.32 -0.30 -0.55 8.28 7.87 1oqbB1 THR 110 HA 0.07 0.01 0.42 -0.75 4.39 4.13 1oqbB1 THR 110 HB 0.14 0.38 0.16 -0.04 4.32 4.95 1oqbB1 THR 110 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.10 1oqbB1 TYR 111 H 0.30 0.45 -0.12 -0.55 8.29 8.38 1oqbB1 TYR 111 HA 0.13 0.00 0.35 -0.75 4.56 4.29 1oqbB1 TYR 111 HB2 0.23 0.09 0.08 -0.04 3.06 3.42 1oqbB1 TYR 111 HB3 0.41 0.01 0.07 -0.04 2.98 3.43 1oqbB1 TYR 111 HD2 0.14 0.02 -0.10 -0.04 7.15 7.17 1oqbB1 TYR 111 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.78 1oqbB1 GLN 112 H 0.35 0.52 0.02 -0.55 8.47 8.81 1oqbB1 GLN 112 HA 0.30 -0.00 0.55 -0.75 4.36 4.45 1oqbB1 GLN 112 HB2 0.25 -0.02 0.08 -0.04 2.15 2.42 1oqbB1 GLN 112 HB3 0.16 0.13 0.13 -0.04 2.02 2.39 1oqbB1 GLN 112 HG2 0.11 0.03 -0.26 -0.04 2.40 2.23 1oqbB1 GLN 112 HG3 0.15 -0.07 -0.05 -0.04 2.39 2.39 1oqbB1 GLN 112 HE21 0.06 0.02 -0.03 -0.04 6.97 6.98 1oqbB1 GLN 112 HE22 0.11 -0.04 -0.19 -0.04 7.69 7.53 1oqbB1 THR 113 H 0.12 0.65 -0.08 -0.55 8.28 8.42 1oqbB1 THR 113 HA 0.05 -0.04 0.35 -0.75 4.39 4.01 1oqbB1 THR 113 HB 0.05 0.18 0.21 -0.04 4.32 4.72 1oqbB1 THR 113 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 1oqbB1 MET 114 H 0.04 0.54 -0.26 -0.55 8.47 8.24 1oqbB1 MET 114 HA -0.08 -0.03 0.41 -0.75 4.52 4.07 1oqbB1 MET 114 HB2 -0.14 0.10 0.13 -0.04 2.15 2.21 1oqbB1 MET 114 HB3 -0.15 0.19 0.23 -0.04 2.03 2.26 1oqbB1 MET 114 HG2 -0.21 -0.11 0.01 -0.04 2.63 2.28 1oqbB1 MET 114 HG3 -0.33 -0.01 -0.02 -0.04 2.56 2.16 1oqbB1 MET 114 HE3 -0.22 0.01 -0.02 -0.04 2.10 1.82 1oqbB1 LEU 115 H 0.05 0.66 0.05 -0.55 8.37 8.58 1oqbB1 LEU 115 HA -0.04 -0.08 0.41 -0.75 4.35 3.88 1oqbB1 LEU 115 HB2 0.08 0.17 0.19 -0.04 1.64 2.04 1oqbB1 LEU 115 HB3 0.10 -0.07 0.03 -0.04 1.64 1.66 1oqbB1 LEU 115 HG 0.07 0.12 0.08 -0.04 1.64 1.87 1oqbB1 LEU 115 HD13 -0.49 -0.02 -0.01 -0.04 0.93 0.38 1oqbB1 LEU 115 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 1oqbB1 ASN 116 H 0.03 0.56 -0.41 -0.55 8.53 8.17 1oqbB1 ASN 116 HA 0.02 -0.01 0.58 -0.75 4.76 4.60 1oqbB1 ASN 116 HB2 0.04 0.17 0.07 -0.04 2.88 3.12 1oqbB1 ASN 116 HB3 0.03 -0.01 0.10 -0.04 2.79 2.88 1oqbB1 ASN 116 HD21 0.08 -0.08 -0.04 -0.04 7.03 6.96 1oqbB1 ASN 116 HD22 0.07 0.07 -0.14 -0.04 7.74 7.70 1oqbB1 THR 117 H -0.05 0.54 -0.33 -0.55 8.28 7.89 1oqbB1 THR 117 HA -0.04 0.11 0.74 -0.75 4.39 4.45 1oqbB1 THR 117 HB -0.11 -0.13 0.11 -0.04 4.32 4.15 1oqbB1 THR 117 HG23 -0.06 0.05 0.08 -0.04 1.22 1.24 1oqbB1 LEU 118 H -0.11 0.36 -0.36 -0.55 8.37 7.70 1oqbB1 LEU 118 HA -0.21 -0.04 0.14 -0.75 4.35 3.49 1oqbB1 LEU 118 HB2 -0.28 0.14 -0.01 -0.04 1.64 1.46 1oqbB1 LEU 118 HB3 -0.47 -0.19 -0.13 -0.04 1.64 0.81 1oqbB1 LEU 118 HG -0.19 0.24 0.07 -0.04 1.64 1.72 1oqbB1 LEU 118 HD13 -0.56 -0.02 -0.03 -0.04 0.93 0.28 1oqbB1 LEU 118 HD23 -0.26 -0.04 -0.31 -0.04 0.89 0.24 1oqbB1 ASP 119 H -0.21 0.33 0.26 -0.55 8.40 8.23 1oqbB1 ASP 119 HA -0.04 0.19 0.05 -0.75 4.63 4.07 1oqbB1 ASP 119 HB2 -0.08 0.03 0.31 -0.04 2.71 2.93 1oqbB1 ASP 119 HB3 -0.04 -0.05 0.04 -0.04 2.70 2.61 1oqbB1 GLY 120 H -0.36 0.06 0.10 -0.55 8.43 7.67 1oqbB1 GLY 120 HA2 -0.06 0.19 0.71 -0.51 4.01 4.34 1oqbB1 GLY 120 HA3 -0.17 -0.01 0.39 -0.51 4.01 3.71 1oqbB1 VAL 121 H -0.29 0.21 -0.42 -0.55 8.24 7.18 1oqbB1 VAL 121 HA -0.25 0.15 0.80 -0.75 4.13 4.08 1oqbB1 VAL 121 HB -0.09 -0.00 0.07 -0.04 2.12 2.05 1oqbB1 VAL 121 HG13 -1.45 -0.02 -0.21 -0.04 0.97 -0.76 1oqbB1 VAL 121 HG23 -0.41 0.00 -0.16 -0.04 0.95 0.34 1oqbB1 ARG 122 H -0.05 0.13 -0.20 -0.55 8.46 7.79 1oqbB1 ARG 122 HA 0.04 0.08 0.45 -0.75 4.34 4.16 1oqbB1 ARG 122 HB2 0.00 0.26 -0.01 -0.04 1.90 2.12 1oqbB1 ARG 122 HB3 -0.03 0.25 -0.00 -0.04 1.80 1.98 1oqbB1 ARG 122 HG2 0.04 -0.21 -0.42 -0.04 1.67 1.04 1oqbB1 ARG 122 HG3 0.03 0.08 -0.40 -0.04 1.67 1.34 1oqbB1 ARG 122 HD2 0.00 0.09 -0.03 -0.04 3.22 3.24 1oqbB1 ARG 122 HD3 0.02 -0.10 -0.09 -0.04 3.22 3.01 1oqbB1 ASP 123 H 0.08 0.22 0.12 -0.55 8.40 8.27 1oqbB1 ASP 123 HA 0.10 -0.00 0.78 -0.75 4.63 4.75 1oqbB1 ASP 123 HB2 0.11 0.09 0.12 -0.04 2.71 2.98 1oqbB1 ASP 123 HB3 0.07 0.12 0.19 -0.04 2.70 3.04 1oqbB1 GLU 124 H 0.07 0.17 0.11 -0.55 8.60 8.40 1oqbB1 GLU 124 HA 0.04 0.18 0.25 -0.75 4.29 4.00 1oqbB1 GLU 124 HB2 0.05 -0.07 0.05 -0.04 2.09 2.07 1oqbB1 GLU 124 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 1oqbB1 GLU 124 HG2 0.06 0.06 0.02 -0.04 2.34 2.44 1oqbB1 GLU 124 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 1oqbB1 THR 125 H 0.05 -0.24 -0.32 -0.55 8.28 7.22 1oqbB1 THR 125 HA 0.03 0.35 0.99 -0.75 4.39 5.01 1oqbB1 THR 125 HB 0.03 0.10 -0.02 -0.04 4.32 4.38 1oqbB1 THR 125 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 1oqbB1 GLY 126 H 0.05 -0.11 -0.04 -0.55 8.43 7.78 1oqbB1 GLY 126 HA2 0.04 0.08 0.34 -0.51 4.01 3.96 1oqbB1 GLY 126 HA3 0.03 0.29 0.82 -0.51 4.01 4.64 1oqbB1 ALA 127 H 0.04 0.02 -0.30 -0.55 8.40 7.61 1oqbB1 ALA 127 HA 0.04 0.20 0.50 -0.75 4.34 4.32 1oqbB1 ALA 127 HB3 0.02 0.04 -0.03 -0.04 1.41 1.40 1oqbB1 SER 128 H 0.06 -0.03 -0.01 -0.55 8.46 7.94 1oqbB1 SER 128 HA 0.05 0.17 0.50 -0.75 4.49 4.46 1oqbB1 SER 128 HB2 0.07 -0.23 0.19 -0.04 3.95 3.94 1oqbB1 SER 128 HB3 0.10 0.00 0.10 -0.04 3.93 4.09 1oqbB1 PRO 129 HA 0.04 0.19 0.50 -0.51 4.44 4.66 1oqbB1 PRO 129 HB2 0.03 0.01 0.08 -0.04 2.28 2.36 1oqbB1 PRO 129 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1oqbB1 PRO 129 HG2 0.04 0.02 0.04 -0.04 2.03 2.09 1oqbB1 PRO 129 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 1oqbB1 PRO 129 HD2 0.06 0.03 0.19 -0.04 3.68 3.92 1oqbB1 PRO 129 HD3 0.04 0.16 0.26 -0.04 3.65 4.08 1oqbB1 THR 130 H 0.09 -0.03 -0.44 -0.55 8.28 7.35 1oqbB1 THR 130 HA 0.05 0.16 0.44 -0.75 4.39 4.29 1oqbB1 THR 130 HB 0.19 0.03 0.11 -0.04 4.32 4.60 1oqbB1 THR 130 HG23 0.13 0.03 0.03 -0.04 1.22 1.36 1oqbB1 SER 131 H -0.07 0.20 0.17 -0.55 8.46 8.21 1oqbB1 SER 131 HA -0.05 0.13 0.34 -0.75 4.49 4.16 1oqbB1 SER 131 HB2 -0.65 0.01 0.08 -0.04 3.95 3.35 1oqbB1 SER 131 HB3 -0.31 0.01 -0.05 -0.04 3.93 3.53 1oqbB1 TRP 132 H 0.02 0.08 -0.19 -0.55 7.97 7.33 1oqbB1 TRP 132 HA 0.22 0.09 0.33 -0.75 4.62 4.51 1oqbB1 TRP 132 HB2 0.15 -0.05 0.01 -0.04 3.23 3.30 1oqbB1 TRP 132 HB3 0.22 0.18 0.05 -0.04 3.23 3.63 1oqbB1 TRP 132 HD1 0.15 -0.01 0.05 -0.04 7.22 7.36 1oqbB1 TRP 132 HE1 0.23 0.67 0.08 -0.04 10.20 11.13 1oqbB1 TRP 132 HE3 0.16 0.01 -0.01 -0.04 7.59 7.71 1oqbB1 TRP 132 HZ2 0.26 0.00 -0.05 -0.04 7.44 7.61 1oqbB1 TRP 132 HZ3 -0.15 0.03 -0.04 -0.04 7.13 6.93 1oqbB1 TRP 132 HH2 0.23 0.03 -0.03 -0.04 7.19 7.38 1oqbB1 ALA 133 H 0.30 0.03 -0.36 -0.55 8.40 7.83 1oqbB1 ALA 133 HA 0.22 0.08 0.32 -0.75 4.34 4.20 1oqbB1 ALA 133 HB3 0.14 0.04 -0.01 -0.04 1.41 1.54 1oqbB1 ILE 134 H 0.14 0.64 -0.16 -0.55 8.25 8.32 1oqbB1 ILE 134 HA 0.08 0.03 0.33 -0.75 4.18 3.86 1oqbB1 ILE 134 HB 0.08 0.04 0.07 -0.04 1.89 2.03 1oqbB1 ILE 134 HG12 0.07 0.00 -0.09 -0.04 1.49 1.43 1oqbB1 ILE 134 HG13 0.04 0.04 -0.36 -0.04 1.21 0.89 1oqbB1 ILE 134 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 1oqbB1 ILE 134 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.80 1oqbB1 TRP 135 H 0.33 0.55 -0.33 -0.55 7.97 7.97 1oqbB1 TRP 135 HA 0.05 0.02 0.30 -0.75 4.62 4.24 1oqbB1 TRP 135 HB2 -0.02 -0.03 0.01 -0.04 3.23 3.15 1oqbB1 TRP 135 HB3 0.11 0.16 0.13 -0.04 3.23 3.59 1oqbB1 TRP 135 HD1 0.13 0.04 -0.12 -0.04 7.22 7.23 1oqbB1 TRP 135 HE1 -0.69 -0.01 -0.08 -0.04 10.20 9.37 1oqbB1 TRP 135 HE3 0.01 -0.01 -0.12 -0.04 7.59 7.43 1oqbB1 TRP 135 HZ2 -0.41 0.02 0.01 -0.04 7.44 7.01 1oqbB1 TRP 135 HZ3 0.11 0.08 -0.19 -0.04 7.13 7.09 1oqbB1 TRP 135 HH2 0.19 0.05 -0.02 -0.04 7.19 7.37 1oqbB1 THR 136 H 0.25 0.47 -0.15 -0.55 8.28 8.29 1oqbB1 THR 136 HA -0.11 0.01 0.47 -0.75 4.39 4.01 1oqbB1 THR 136 HB 0.16 0.07 0.21 -0.04 4.32 4.71 1oqbB1 THR 136 HG23 0.13 -0.02 -0.10 -0.04 1.22 1.19 1oqbB1 ARG 137 H 0.06 0.70 -0.03 -0.55 8.46 8.65 1oqbB1 ARG 137 HA 0.03 0.00 0.38 -0.75 4.34 4.00 1oqbB1 ARG 137 HB2 0.03 0.13 0.10 -0.04 1.90 2.12 1oqbB1 ARG 137 HB3 0.01 -0.03 0.00 -0.04 1.80 1.74 1oqbB1 ARG 137 HG2 0.04 -0.02 0.05 -0.04 1.67 1.69 1oqbB1 ARG 137 HG3 0.06 -0.01 0.02 -0.04 1.67 1.70 1oqbB1 ARG 137 HD2 0.02 0.00 0.04 -0.04 3.22 3.25 1oqbB1 ARG 137 HD3 0.04 0.07 -0.04 -0.04 3.22 3.25 1oqbB1 ALA 138 H -0.08 0.37 -0.45 -0.55 8.40 7.69 1oqbB1 ALA 138 HA -0.09 0.04 0.50 -0.75 4.34 4.03 1oqbB1 ALA 138 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 1oqbB1 TRP 139 H -0.42 0.72 0.03 -0.55 7.97 7.75 1oqbB1 TRP 139 HA -0.73 0.03 0.45 -0.75 4.62 3.62 1oqbB1 TRP 139 HB2 -1.96 0.04 0.14 -0.04 3.23 1.41 1oqbB1 TRP 139 HB3 -0.75 0.10 0.24 -0.04 3.23 2.78 1oqbB1 TRP 139 HD1 -1.13 0.02 0.03 -0.04 7.22 6.10 1oqbB1 TRP 139 HE1 0.02 -0.01 -0.02 -0.04 10.20 10.15 1oqbB1 TRP 139 HE3 -0.17 0.10 -0.08 -0.04 7.59 7.40 1oqbB1 TRP 139 HZ2 -0.36 -0.00 -0.05 -0.04 7.44 6.98 1oqbB1 TRP 139 HZ3 -0.02 -0.05 -0.13 -0.04 7.13 6.89 1oqbB1 TRP 139 HH2 -0.78 -0.01 -0.08 -0.04 7.19 6.27 1oqbB1 THR 140 H 0.06 0.59 -0.18 -0.55 8.28 8.19 1oqbB1 THR 140 HA -0.49 -0.01 0.39 -0.75 4.39 3.52 1oqbB1 THR 140 HB 0.00 0.12 0.09 -0.04 4.32 4.50 1oqbB1 THR 140 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 1oqbB1 ALA 141 H -0.17 0.41 -0.28 -0.55 8.40 7.81 1oqbB1 ALA 141 HA -0.17 -0.01 0.42 -0.75 4.34 3.83 1oqbB1 ALA 141 HB3 -0.13 0.03 0.15 -0.04 1.41 1.42 1oqbB1 GLU 142 H -0.31 0.61 -0.14 -0.55 8.60 8.22 1oqbB1 GLU 142 HA -0.33 0.03 0.55 -0.75 4.29 3.79 1oqbB1 GLU 142 HB2 -0.29 0.14 0.17 -0.04 2.09 2.07 1oqbB1 GLU 142 HB3 -0.14 -0.08 0.07 -0.04 1.99 1.81 1oqbB1 GLU 142 HG2 -0.16 -0.06 0.04 -0.04 2.34 2.13 1oqbB1 GLU 142 HG3 -0.16 0.27 0.06 -0.04 2.34 2.47 1oqbB1 GLU 143 H -0.66 0.46 -0.19 -0.55 8.60 7.67 1oqbB1 GLU 143 HA -1.00 0.00 0.27 -0.75 4.29 2.81 1oqbB1 GLU 143 HB2 -1.01 0.07 0.18 -0.04 2.09 1.28 1oqbB1 GLU 143 HB3 -0.66 -0.06 0.04 -0.04 1.99 1.26 1oqbB1 GLU 143 HG2 -1.19 0.05 0.01 -0.04 2.34 1.17 1oqbB1 GLU 143 HG3 -3.10 -0.05 -0.07 -0.04 2.34 -0.92 1oqbB1 ASN 144 H -0.37 0.53 -0.21 -0.55 8.53 7.94 1oqbB1 ASN 144 HA -0.17 -0.01 0.38 -0.75 4.76 4.19 1oqbB1 ASN 144 HB2 -0.18 0.11 0.15 -0.04 2.88 2.93 1oqbB1 ASN 144 HB3 -0.19 0.15 0.05 -0.04 2.79 2.77 1oqbB1 ASN 144 HD21 -0.06 -0.05 -0.00 -0.04 7.03 6.88 1oqbB1 ASN 144 HD22 -0.10 0.06 -0.07 -0.04 7.74 7.58 1oqbB1 ARG 145 H -0.36 0.47 -0.46 -0.55 8.46 7.56 1oqbB1 ARG 145 HA -0.08 -0.01 0.36 -0.75 4.34 3.86 1oqbB1 ARG 145 HB2 -0.36 0.03 -0.04 -0.04 1.90 1.50 1oqbB1 ARG 145 HB3 -0.26 -0.11 0.10 -0.04 1.80 1.48 1oqbB1 ARG 145 HG2 -0.32 -0.04 0.07 -0.04 1.67 1.34 1oqbB1 ARG 145 HG3 -0.52 0.42 0.19 -0.04 1.67 1.71 1oqbB1 ARG 145 HD2 -0.43 -0.15 0.10 -0.04 3.22 2.69 1oqbB1 ARG 145 HD3 -0.41 0.01 0.06 -0.04 3.22 2.84 1oqbB1 HIS 146 H -0.23 0.46 -0.21 -0.55 8.41 7.89 1oqbB1 HIS 146 HA 0.11 0.02 0.34 -0.75 4.63 4.34 1oqbB1 HIS 146 HB2 -0.03 0.10 0.13 -0.04 3.26 3.42 1oqbB1 HIS 146 HB3 -0.03 -0.05 0.01 -0.04 3.20 3.09 1oqbB1 HIS 146 HD2 0.34 -0.08 -0.08 -0.04 6.97 7.11 1oqbB1 HIS 146 HE1 -0.01 -0.03 -0.07 -0.04 7.75 7.60 1oqbB1 GLY 147 H 0.04 0.30 -0.14 -0.55 8.43 8.09 1oqbB1 GLY 147 HA2 0.05 0.05 0.41 -0.51 4.01 4.01 1oqbB1 GLY 147 HA3 0.02 0.09 0.24 -0.51 4.01 3.86 1oqbB1 ASP 148 H 0.02 0.38 -0.11 -0.55 8.40 8.15 1oqbB1 ASP 148 HA 0.04 -0.03 0.33 -0.75 4.63 4.22 1oqbB1 ASP 148 HB2 0.04 0.15 0.19 -0.04 2.71 3.06 1oqbB1 ASP 148 HB3 0.07 -0.06 -0.04 -0.04 2.70 2.63 1oqbB1 LEU 149 H 0.14 0.65 -0.16 -0.55 8.37 8.45 1oqbB1 LEU 149 HA 0.15 -0.03 0.37 -0.75 4.35 4.08 1oqbB1 LEU 149 HB2 0.26 0.02 0.13 -0.04 1.64 2.02 1oqbB1 LEU 149 HB3 0.09 0.08 0.17 -0.04 1.64 1.95 1oqbB1 LEU 149 HG -0.08 -0.01 -0.14 -0.04 1.64 1.37 1oqbB1 LEU 149 HD13 0.16 -0.02 0.02 -0.04 0.93 1.05 1oqbB1 LEU 149 HD23 -0.38 -0.01 -0.03 -0.04 0.89 0.44 1oqbB1 LEU 150 H 0.07 0.64 0.00 -0.55 8.37 8.53 1oqbB1 LEU 150 HA 0.11 -0.01 0.27 -0.75 4.35 3.96 1oqbB1 LEU 150 HB2 0.05 0.18 0.19 -0.04 1.64 2.02 1oqbB1 LEU 150 HB3 0.06 -0.06 -0.00 -0.04 1.64 1.59 1oqbB1 LEU 150 HG -0.06 0.03 0.04 -0.04 1.64 1.61 1oqbB1 LEU 150 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.82 1oqbB1 LEU 150 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.76 1oqbB1 ASN 151 H 0.07 0.79 -0.13 -0.55 8.53 8.71 1oqbB1 ASN 151 HA 0.06 -0.03 0.43 -0.75 4.76 4.47 1oqbB1 ASN 151 HB2 0.03 0.06 0.04 -0.04 2.88 2.97 1oqbB1 ASN 151 HB3 0.05 0.08 0.16 -0.04 2.79 3.04 1oqbB1 ASN 151 HD21 0.00 -0.04 -0.05 -0.04 7.03 6.90 1oqbB1 ASN 151 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1oqbB1 LYS 152 H 0.09 0.63 0.05 -0.55 8.42 8.64 1oqbB1 LYS 152 HA 0.13 -0.06 0.38 -0.75 4.32 4.01 1oqbB1 LYS 152 HB2 0.11 0.25 0.20 -0.04 1.87 2.38 1oqbB1 LYS 152 HB3 0.15 0.03 -0.02 -0.04 1.79 1.91 1oqbB1 LYS 152 HG2 0.11 -0.00 0.00 -0.04 1.46 1.53 1oqbB1 LYS 152 HG3 0.06 -0.07 0.08 -0.04 1.46 1.49 1oqbB1 LYS 152 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1oqbB1 LYS 152 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1oqbB1 LYS 152 HE2 0.07 0.11 -0.03 -0.04 2.99 3.10 1oqbB1 LYS 152 HE3 0.09 0.01 -0.05 -0.04 2.99 3.00 1oqbB1 TYR 153 H 0.24 0.70 -0.19 -0.55 8.29 8.49 1oqbB1 TYR 153 HA 0.10 -0.01 0.36 -0.75 4.56 4.26 1oqbB1 TYR 153 HB2 0.06 0.00 0.05 -0.04 3.06 3.14 1oqbB1 TYR 153 HB3 0.07 0.10 0.13 -0.04 2.98 3.24 1oqbB1 TYR 153 HD2 0.10 0.03 -0.08 -0.04 7.15 7.16 1oqbB1 TYR 153 HE2 0.17 -0.01 -0.06 -0.04 6.85 6.91 1oqbB1 LEU 154 H 0.20 0.70 -0.11 -0.55 8.37 8.61 1oqbB1 LEU 154 HA -0.04 -0.03 0.36 -0.75 4.35 3.88 1oqbB1 LEU 154 HB2 0.10 0.19 0.24 -0.04 1.64 2.13 1oqbB1 LEU 154 HB3 0.06 -0.14 -0.01 -0.04 1.64 1.51 1oqbB1 LEU 154 HG 0.31 0.10 0.05 -0.04 1.64 2.06 1oqbB1 LEU 154 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1oqbB1 LEU 154 HD23 0.37 -0.03 -0.07 -0.04 0.89 1.12 1oqbB1 TYR 155 H 0.15 0.68 -0.05 -0.55 8.29 8.52 1oqbB1 TYR 155 HA -0.02 -0.07 0.37 -0.75 4.56 4.08 1oqbB1 TYR 155 HB2 0.01 -0.06 0.05 -0.04 3.06 3.01 1oqbB1 TYR 155 HB3 0.01 0.09 0.19 -0.04 2.98 3.22 1oqbB1 TYR 155 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 1oqbB1 TYR 155 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.79 1oqbB1 LEU 156 H 0.10 0.75 0.04 -0.55 8.37 8.72 1oqbB1 LEU 156 HA -0.16 -0.05 0.39 -0.75 4.35 3.78 1oqbB1 LEU 156 HB2 -0.07 0.14 0.14 -0.04 1.64 1.81 1oqbB1 LEU 156 HB3 -0.05 -0.08 0.08 -0.04 1.64 1.56 1oqbB1 LEU 156 HG 0.22 0.17 0.13 -0.04 1.64 2.11 1oqbB1 LEU 156 HD13 0.15 -0.03 -0.00 -0.04 0.93 1.01 1oqbB1 LEU 156 HD23 0.21 -0.03 0.01 -0.04 0.89 1.03 1oqbB1 SER 157 H -0.27 0.39 -0.50 -0.55 8.46 7.54 1oqbB1 SER 157 HA -0.19 -0.01 0.08 -0.75 4.49 3.62 1oqbB1 SER 157 HB2 -0.09 -0.03 0.10 -0.04 3.95 3.89 1oqbB1 SER 157 HB3 -0.54 0.12 0.11 -0.04 3.93 3.57 1oqbB1 GLY 158 H -0.20 0.39 -0.24 -0.55 8.43 7.84 1oqbB1 GLY 158 HA2 -0.13 -0.01 0.37 -0.51 4.01 3.74 1oqbB1 GLY 158 HA3 -0.12 0.06 0.49 -0.51 4.01 3.92 1oqbB1 ARG 159 H -0.24 0.08 -0.44 -0.55 8.46 7.31 1oqbB1 ARG 159 HA -0.14 0.16 0.61 -0.75 4.34 4.21 1oqbB1 ARG 159 HB2 -1.07 -0.06 0.00 -0.04 1.90 0.73 1oqbB1 ARG 159 HB3 -0.73 -0.03 0.11 -0.04 1.80 1.10 1oqbB1 ARG 159 HG2 -0.16 0.13 -0.16 -0.04 1.67 1.44 1oqbB1 ARG 159 HG3 -0.15 0.03 -0.04 -0.04 1.67 1.47 1oqbB1 ARG 159 HD2 -0.09 -0.09 -0.00 -0.04 3.22 3.00 1oqbB1 ARG 159 HD3 -0.02 -0.04 -0.20 -0.04 3.22 2.92 1oqbB1 VAL 160 H -0.07 0.14 -0.21 -0.55 8.24 7.55 1oqbB1 VAL 160 HA -0.04 0.23 1.04 -0.75 4.13 4.60 1oqbB1 VAL 160 HB -0.04 0.06 0.03 -0.04 2.12 2.13 1oqbB1 VAL 160 HG13 -0.16 -0.01 -0.24 -0.04 0.97 0.53 1oqbB1 VAL 160 HG23 -0.05 -0.02 -0.19 -0.04 0.95 0.66 1oqbB1 ASP 161 H -0.26 0.86 0.26 -0.55 8.40 8.70 1oqbB1 ASP 161 HA -0.41 0.14 0.77 -0.75 4.63 4.37 1oqbB1 ASP 161 HB2 -2.05 0.03 0.05 -0.04 2.71 0.69 1oqbB1 ASP 161 HB3 -0.43 0.08 0.24 -0.04 2.70 2.56 1oqbB1 MET 162 H 0.00 0.32 0.19 -0.55 8.47 8.44 1oqbB1 MET 162 HA -0.01 0.09 0.17 -0.75 4.52 4.02 1oqbB1 MET 162 HB2 0.10 0.01 0.13 -0.04 2.15 2.35 1oqbB1 MET 162 HB3 0.10 0.00 0.01 -0.04 2.03 2.10 1oqbB1 MET 162 HG2 0.04 0.14 -0.00 -0.04 2.63 2.76 1oqbB1 MET 162 HG3 0.25 0.03 0.02 -0.04 2.56 2.82 1oqbB1 MET 162 HE3 0.10 0.01 -0.03 -0.04 2.10 2.14 1oqbB1 ARG 163 H 0.02 0.13 -0.11 -0.55 8.46 7.94 1oqbB1 ARG 163 HA 0.03 0.10 0.43 -0.75 4.34 4.14 1oqbB1 ARG 163 HB2 0.04 0.04 0.09 -0.04 1.90 2.04 1oqbB1 ARG 163 HB3 0.03 -0.01 0.08 -0.04 1.80 1.86 1oqbB1 ARG 163 HG2 0.03 0.02 -0.15 -0.04 1.67 1.53 1oqbB1 ARG 163 HG3 0.02 -0.00 0.05 -0.04 1.67 1.69 1oqbB1 ARG 163 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 1oqbB1 ARG 163 HD3 0.03 0.02 -0.02 -0.04 3.22 3.22 1oqbB1 GLN 164 H -0.01 0.17 -0.28 -0.55 8.47 7.81 1oqbB1 GLN 164 HA 0.08 0.12 0.38 -0.75 4.36 4.19 1oqbB1 GLN 164 HB2 0.02 0.12 0.04 -0.04 2.15 2.29 1oqbB1 GLN 164 HB3 0.20 -0.09 -0.20 -0.04 2.02 1.90 1oqbB1 GLN 164 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.34 1oqbB1 GLN 164 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 1oqbB1 GLN 164 HE21 0.04 0.28 0.09 -0.04 6.97 7.33 1oqbB1 GLN 164 HE22 0.02 -0.18 0.03 -0.04 7.69 7.51 1oqbB1 ILE 165 H 0.04 0.44 -0.14 -0.55 8.25 8.04 1oqbB1 ILE 165 HA -0.09 0.01 0.49 -0.75 4.18 3.84 1oqbB1 ILE 165 HB -0.05 0.08 0.14 -0.04 1.89 2.02 1oqbB1 ILE 165 HG12 -0.54 -0.07 0.01 -0.04 1.49 0.85 1oqbB1 ILE 165 HG13 -0.02 0.12 0.08 -0.04 1.21 1.34 1oqbB1 ILE 165 HG23 -0.21 0.00 -0.11 -0.04 0.93 0.57 1oqbB1 ILE 165 HD13 -0.11 0.00 -0.13 -0.04 0.88 0.61 1oqbB1 GLU 166 H 0.01 0.77 -0.01 -0.55 8.60 8.83 1oqbB1 GLU 166 HA 0.01 0.02 0.41 -0.75 4.29 3.97 1oqbB1 GLU 166 HB2 0.02 0.06 0.21 -0.04 2.09 2.34 1oqbB1 GLU 166 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.93 1oqbB1 GLU 166 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1oqbB1 GLU 166 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 1oqbB1 LYS 167 H 0.05 0.60 -0.17 -0.55 8.42 8.35 1oqbB1 LYS 167 HA -0.01 -0.00 0.43 -0.75 4.32 3.98 1oqbB1 LYS 167 HB2 0.04 0.06 0.15 -0.04 1.87 2.08 1oqbB1 LYS 167 HB3 0.12 0.09 0.19 -0.04 1.79 2.14 1oqbB1 LYS 167 HG2 0.23 0.02 -0.14 -0.04 1.46 1.54 1oqbB1 LYS 167 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.34 1oqbB1 LYS 167 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 1oqbB1 LYS 167 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1oqbB1 LYS 167 HE2 0.05 -0.07 -0.03 -0.04 2.99 2.89 1oqbB1 LYS 167 HE3 0.09 0.16 0.00 -0.04 2.99 3.20 1oqbB1 THR 168 H 0.18 0.49 -0.21 -0.55 8.28 8.19 1oqbB1 THR 168 HA 0.34 0.27 0.56 -0.75 4.39 4.81 1oqbB1 THR 168 HB 0.17 0.16 0.20 -0.04 4.32 4.82 1oqbB1 THR 168 HG23 0.48 -0.04 -0.10 -0.04 1.22 1.51 1oqbB1 ILE 169 H 0.07 0.50 -0.21 -0.55 8.25 8.07 1oqbB1 ILE 169 HA 0.08 -0.01 0.32 -0.75 4.18 3.81 1oqbB1 ILE 169 HB 0.02 0.14 0.19 -0.04 1.89 2.20 1oqbB1 ILE 169 HG12 -0.01 0.00 0.02 -0.04 1.49 1.47 1oqbB1 ILE 169 HG13 -0.03 0.03 0.04 -0.04 1.21 1.21 1oqbB1 ILE 169 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 1oqbB1 ILE 169 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.69 1oqbB1 GLN 170 H 0.04 0.53 -0.06 -0.55 8.47 8.43 1oqbB1 GLN 170 HA 0.01 -0.02 0.40 -0.75 4.36 3.99 1oqbB1 GLN 170 HB2 -0.04 0.01 0.13 -0.04 2.15 2.21 1oqbB1 GLN 170 HB3 -0.12 0.09 0.12 -0.04 2.02 2.06 1oqbB1 GLN 170 HG2 -0.09 0.02 -0.11 -0.04 2.40 2.18 1oqbB1 GLN 170 HG3 -0.03 -0.04 0.06 -0.04 2.39 2.33 1oqbB1 GLN 170 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.82 1oqbB1 GLN 170 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.58 1oqbB1 TYR 171 H 0.11 0.59 -0.07 -0.55 8.29 8.37 1oqbB1 TYR 171 HA 0.10 -0.01 0.49 -0.75 4.56 4.38 1oqbB1 TYR 171 HB2 0.15 0.22 0.32 -0.04 3.06 3.71 1oqbB1 TYR 171 HB3 0.21 -0.03 0.07 -0.04 2.98 3.19 1oqbB1 TYR 171 HD2 0.13 0.06 -0.04 -0.04 7.15 7.26 1oqbB1 TYR 171 HE2 0.11 0.02 -0.14 -0.04 6.85 6.81 1oqbB1 LEU 172 H 0.23 0.68 -0.01 -0.55 8.37 8.72 1oqbB1 LEU 172 HA 0.15 0.02 0.22 -0.75 4.35 3.99 1oqbB1 LEU 172 HB2 0.16 -0.03 0.10 -0.04 1.64 1.83 1oqbB1 LEU 172 HB3 0.11 0.08 0.15 -0.04 1.64 1.94 1oqbB1 LEU 172 HG 0.11 0.02 -0.20 -0.04 1.64 1.53 1oqbB1 LEU 172 HD13 0.11 0.00 -0.09 -0.04 0.93 0.92 1oqbB1 LEU 172 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.85 1oqbB1 ILE 173 H 0.09 0.68 0.02 -0.55 8.25 8.49 1oqbB1 ILE 173 HA 0.07 -0.03 0.48 -0.75 4.18 3.95 1oqbB1 ILE 173 HB 0.04 0.06 0.13 -0.04 1.89 2.08 1oqbB1 ILE 173 HG12 0.06 -0.11 0.07 -0.04 1.49 1.47 1oqbB1 ILE 173 HG13 0.06 0.06 0.06 -0.04 1.21 1.36 1oqbB1 ILE 173 HG23 0.04 -0.03 -0.07 -0.04 0.93 0.83 1oqbB1 ILE 173 HD13 0.04 0.02 -0.02 -0.04 0.88 0.88 1oqbB1 GLY 174 H 0.07 0.58 -0.10 -0.55 8.43 8.43 1oqbB1 GLY 174 HA2 0.04 -0.09 0.37 -0.51 4.01 3.82 1oqbB1 GLY 174 HA3 0.06 0.02 0.34 -0.51 4.01 3.92 1oqbB1 SER 175 H 0.09 0.45 -0.26 -0.55 8.46 8.19 1oqbB1 SER 175 HA 0.04 -0.02 0.45 -0.75 4.49 4.20 1oqbB1 SER 175 HB2 0.05 0.09 0.06 -0.04 3.95 4.11 1oqbB1 SER 175 HB3 0.01 -0.07 0.01 -0.04 3.93 3.84 1oqbB1 GLY 176 H 0.06 0.55 0.02 -0.55 8.43 8.51 1oqbB1 GLY 176 HA2 0.05 -0.02 0.35 -0.51 4.01 3.88 1oqbB1 GLY 176 HA3 0.02 0.00 0.58 -0.51 4.01 4.10 1oqbB1 MET 177 H 0.01 0.30 0.22 -0.55 8.47 8.45 1oqbB1 MET 177 HA 0.08 0.05 0.43 -0.75 4.52 4.32 1oqbB1 MET 177 HB2 0.13 0.06 0.03 -0.04 2.15 2.32 1oqbB1 MET 177 HB3 0.04 0.01 -0.21 -0.04 2.03 1.83 1oqbB1 MET 177 HG2 -0.10 -0.06 -0.40 -0.04 2.63 2.03 1oqbB1 MET 177 HG3 -0.04 -0.01 -0.27 -0.04 2.56 2.21 1oqbB1 MET 177 HE3 -0.30 -0.01 -0.09 -0.04 2.10 1.65 1oqbB1 ASP 178 H 0.06 0.23 0.03 -0.55 8.40 8.17 1oqbB1 ASP 178 HA -0.09 0.18 0.69 -0.75 4.63 4.65 1oqbB1 ASP 178 HB2 -0.04 0.11 0.11 -0.04 2.71 2.85 1oqbB1 ASP 178 HB3 0.00 0.02 0.19 -0.04 2.70 2.87 1oqbB1 PRO 179 HA -0.30 0.20 0.41 -0.51 4.44 4.25 1oqbB1 PRO 179 HB2 -1.32 0.02 0.04 -0.04 2.28 0.97 1oqbB1 PRO 179 HB3 -0.91 0.11 0.03 -0.04 2.02 1.20 1oqbB1 PRO 179 HG2 -0.43 -0.16 -0.06 -0.04 2.03 1.34 1oqbB1 PRO 179 HG3 -0.50 0.10 -0.02 -0.04 2.03 1.57 1oqbB1 PRO 179 HD2 -0.21 0.05 0.13 -0.04 3.68 3.61 1oqbB1 PRO 179 HD3 -0.21 0.27 -0.16 -0.04 3.65 3.51 1oqbB1 ARG 180 H -0.18 0.00 -0.59 -0.55 8.46 7.14 1oqbB1 ARG 180 HA -0.13 -0.02 0.24 -0.75 4.34 3.68 1oqbB1 ARG 180 HB2 -0.14 0.24 0.01 -0.04 1.90 1.97 1oqbB1 ARG 180 HB3 -0.12 -0.02 0.15 -0.04 1.80 1.76 1oqbB1 ARG 180 HG2 -0.10 0.02 -0.11 -0.04 1.67 1.44 1oqbB1 ARG 180 HG3 -0.14 0.09 -0.18 -0.04 1.67 1.40 1oqbB1 ARG 180 HD2 -0.13 -0.03 0.01 -0.04 3.22 3.02 1oqbB1 ARG 180 HD3 -0.09 -0.03 -0.02 -0.04 3.22 3.04 1oqbB1 THR 181 H -0.22 0.04 -0.20 -0.55 8.28 7.35 1oqbB1 THR 181 HA -0.13 0.23 0.41 -0.75 4.39 4.15 1oqbB1 THR 181 HB -0.17 -0.10 -0.01 -0.04 4.32 4.00 1oqbB1 THR 181 HG23 -0.28 0.04 -0.23 -0.04 1.22 0.71 1oqbB1 GLU 182 H -0.15 0.09 -0.22 -0.55 8.60 7.78 1oqbB1 GLU 182 HA -0.15 0.34 0.30 -0.75 4.29 4.03 1oqbB1 GLU 182 HB2 -0.10 0.10 -0.60 -0.04 2.09 1.44 1oqbB1 GLU 182 HB3 -0.10 -0.19 -0.00 -0.04 1.99 1.65 1oqbB1 GLU 182 HG2 -0.08 -0.06 -0.23 -0.04 2.34 1.93 1oqbB1 GLU 182 HG3 -0.10 0.03 -0.07 -0.04 2.34 2.16 1oqbB1 ASN 183 H -0.18 0.07 -0.42 -0.55 8.53 7.45 1oqbB1 ASN 183 HA -0.18 0.10 0.08 -0.75 4.76 4.00 1oqbB1 ASN 183 HB2 -0.23 0.00 0.35 -0.04 2.88 2.96 1oqbB1 ASN 183 HB3 -0.10 0.09 0.31 -0.04 2.79 3.04 1oqbB1 ASN 183 HD21 -0.23 -0.00 0.04 -0.04 7.03 6.80 1oqbB1 ASN 183 HD22 -0.16 0.58 0.10 -0.04 7.74 8.22 1oqbB1 SER 184 H -0.15 0.67 -0.15 -0.55 8.46 8.28 1oqbB1 SER 184 HA -0.13 0.18 0.84 -0.75 4.49 4.63 1oqbB1 SER 184 HB2 -0.08 0.07 -0.06 -0.04 3.95 3.84 1oqbB1 SER 184 HB3 -0.09 0.19 0.16 -0.04 3.93 4.15 1oqbB1 PRO 185 HA -0.92 0.10 0.45 -0.51 4.44 3.56 1oqbB1 PRO 185 HB2 -1.21 0.08 -0.03 -0.04 2.28 1.08 1oqbB1 PRO 185 HB3 -1.34 0.12 0.01 -0.04 2.02 0.77 1oqbB1 PRO 185 HG2 -1.10 0.06 0.08 -0.04 2.03 1.03 1oqbB1 PRO 185 HG3 -0.75 -0.01 -0.02 -0.04 2.03 1.21 1oqbB1 PRO 185 HD2 -0.22 0.15 0.28 -0.04 3.68 3.85 1oqbB1 PRO 185 HD3 -0.31 0.23 0.35 -0.04 3.65 3.88 1oqbB1 TYR 186 H 0.14 0.10 -0.24 -0.55 8.29 7.74 1oqbB1 TYR 186 HA -0.05 0.12 0.38 -0.75 4.56 4.26 1oqbB1 TYR 186 HB2 -0.10 -0.08 0.04 -0.04 3.06 2.88 1oqbB1 TYR 186 HB3 -0.13 0.10 -0.08 -0.04 2.98 2.83 1oqbB1 TYR 186 HD2 -0.10 -0.04 -0.07 -0.04 7.15 6.90 1oqbB1 TYR 186 HE2 0.01 0.07 -0.05 -0.04 6.85 6.84 1oqbB1 LEU 187 H -0.00 0.06 -0.17 -0.55 8.37 7.71 1oqbB1 LEU 187 HA 0.03 0.11 0.39 -0.75 4.35 4.13 1oqbB1 LEU 187 HB2 -0.08 0.11 0.22 -0.04 1.64 1.85 1oqbB1 LEU 187 HB3 -0.04 0.06 0.04 -0.04 1.64 1.66 1oqbB1 LEU 187 HG -0.04 -0.15 0.03 -0.04 1.64 1.44 1oqbB1 LEU 187 HD13 -0.08 0.06 -0.05 -0.04 0.93 0.82 1oqbB1 LEU 187 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 1oqbB1 GLY 188 H -0.19 0.94 0.09 -0.55 8.43 8.73 1oqbB1 GLY 188 HA2 -0.10 0.01 0.35 -0.51 4.01 3.76 1oqbB1 GLY 188 HA3 -0.31 0.03 0.25 -0.51 4.01 3.47 1oqbB1 PHE 189 H -0.21 0.70 -0.19 -0.55 8.34 8.09 1oqbB1 PHE 189 HA -0.02 0.02 0.37 -0.75 4.62 4.24 1oqbB1 PHE 189 HB2 -0.00 0.13 0.08 -0.04 3.15 3.32 1oqbB1 PHE 189 HB3 0.18 0.03 0.06 -0.04 3.06 3.29 1oqbB1 PHE 189 HD2 -0.00 -0.00 -0.12 -0.04 7.28 7.12 1oqbB1 PHE 189 HE2 -0.20 -0.00 -0.05 -0.04 7.38 7.08 1oqbB1 PHE 189 HZ -0.08 0.02 -0.03 -0.04 7.32 7.18 1oqbB1 ILE 190 H 0.10 0.41 -0.26 -0.55 8.25 7.95 1oqbB1 ILE 190 HA 0.25 0.05 0.59 -0.75 4.18 4.32 1oqbB1 ILE 190 HB 0.10 0.08 0.14 -0.04 1.89 2.17 1oqbB1 ILE 190 HG12 -0.48 -0.04 0.01 -0.04 1.49 0.94 1oqbB1 ILE 190 HG13 -0.13 0.21 0.09 -0.04 1.21 1.34 1oqbB1 ILE 190 HG23 0.23 -0.01 -0.11 -0.04 0.93 0.99 1oqbB1 ILE 190 HD13 -0.17 -0.04 -0.12 -0.04 0.88 0.51 1oqbB1 TYR 191 H 0.22 0.70 -0.10 -0.55 8.29 8.57 1oqbB1 TYR 191 HA 0.13 0.02 0.39 -0.75 4.56 4.35 1oqbB1 TYR 191 HB2 0.00 0.06 0.07 -0.04 3.06 3.15 1oqbB1 TYR 191 HB3 -0.01 0.10 0.21 -0.04 2.98 3.24 1oqbB1 TYR 191 HD2 -0.02 0.02 -0.03 -0.04 7.15 7.07 1oqbB1 TYR 191 HE2 -0.13 0.00 -0.02 -0.04 6.85 6.66 1oqbB1 THR 192 H 0.18 0.64 -0.00 -0.55 8.28 8.54 1oqbB1 THR 192 HA 0.02 -0.03 0.33 -0.75 4.39 3.95 1oqbB1 THR 192 HB -0.49 -0.03 -0.02 -0.04 4.32 3.74 1oqbB1 THR 192 HG23 0.07 0.02 0.02 -0.04 1.22 1.29 1oqbB1 SER 193 H 0.20 0.40 -0.51 -0.55 8.46 8.00 1oqbB1 SER 193 HA 0.24 -0.00 0.52 -0.75 4.49 4.50 1oqbB1 SER 193 HB2 0.46 0.11 0.22 -0.04 3.95 4.70 1oqbB1 SER 193 HB3 0.34 -0.05 -0.04 -0.04 3.93 4.14 1oqbB1 PHE 194 H 0.32 0.66 -0.07 -0.55 8.34 8.70 1oqbB1 PHE 194 HA 0.06 -0.01 0.36 -0.75 4.62 4.28 1oqbB1 PHE 194 HB2 0.14 0.06 0.12 -0.04 3.15 3.44 1oqbB1 PHE 194 HB3 -0.01 0.06 0.15 -0.04 3.06 3.23 1oqbB1 PHE 194 HD2 0.08 0.01 -0.21 -0.04 7.28 7.12 1oqbB1 PHE 194 HE2 -0.08 -0.04 0.02 -0.04 7.38 7.24 1oqbB1 PHE 194 HZ -1.23 0.15 0.13 -0.04 7.32 6.32 1oqbB1 GLN 195 H 0.04 0.88 0.05 -0.55 8.47 8.89 1oqbB1 GLN 195 HA 0.10 -0.04 0.33 -0.75 4.36 4.00 1oqbB1 GLN 195 HB2 -0.15 0.09 0.10 -0.04 2.15 2.15 1oqbB1 GLN 195 HB3 0.12 -0.00 -0.05 -0.04 2.02 2.04 1oqbB1 GLN 195 HG2 -1.12 0.05 -0.09 -0.04 2.40 1.20 1oqbB1 GLN 195 HG3 -0.10 -0.02 -0.08 -0.04 2.39 2.16 1oqbB1 GLN 195 HE21 0.15 -0.06 -0.03 -0.04 6.97 6.99 1oqbB1 GLN 195 HE22 0.20 0.04 -0.12 -0.04 7.69 7.77 1oqbB1 GLU 196 H 0.12 0.71 -0.11 -0.55 8.60 8.78 1oqbB1 GLU 196 HA 0.19 -0.04 0.30 -0.75 4.29 3.98 1oqbB1 GLU 196 HB2 0.22 0.12 0.13 -0.04 2.09 2.52 1oqbB1 GLU 196 HB3 0.28 0.00 0.07 -0.04 1.99 2.30 1oqbB1 GLU 196 HG2 0.23 -0.04 0.07 -0.04 2.34 2.56 1oqbB1 GLU 196 HG3 0.39 0.01 -0.06 -0.04 2.34 2.64 1oqbB1 ARG 197 H 0.04 0.47 -0.23 -0.55 8.46 8.18 1oqbB1 ARG 197 HA 0.03 -0.00 0.49 -0.75 4.34 4.10 1oqbB1 ARG 197 HB2 -0.08 0.07 0.13 -0.04 1.90 1.97 1oqbB1 ARG 197 HB3 -0.20 0.11 0.10 -0.04 1.80 1.77 1oqbB1 ARG 197 HG2 -0.17 -0.04 -0.11 -0.04 1.67 1.32 1oqbB1 ARG 197 HG3 -0.14 -0.06 0.07 -0.04 1.67 1.50 1oqbB1 ARG 197 HD2 -0.15 0.04 -0.00 -0.04 3.22 3.06 1oqbB1 ARG 197 HD3 -0.31 0.00 0.01 -0.04 3.22 2.88 1oqbB1 ALA 198 H -0.05 0.60 -0.10 -0.55 8.40 8.30 1oqbB1 ALA 198 HA -0.03 -0.02 0.45 -0.75 4.34 3.99 1oqbB1 ALA 198 HB3 -0.19 0.03 0.07 -0.04 1.41 1.29 1oqbB1 THR 199 H 0.02 0.46 -0.14 -0.55 8.28 8.07 1oqbB1 THR 199 HA -0.15 0.01 0.61 -0.75 4.39 4.10 1oqbB1 THR 199 HB -0.01 -0.04 0.06 -0.04 4.32 4.29 1oqbB1 THR 199 HG23 0.11 0.02 0.01 -0.04 1.22 1.33 1oqbB1 PHE 200 H 0.18 0.51 -0.14 -0.55 8.34 8.34 1oqbB1 PHE 200 HA 0.03 0.02 0.59 -0.75 4.62 4.50 1oqbB1 PHE 200 HB2 0.00 -0.02 0.03 -0.04 3.15 3.13 1oqbB1 PHE 200 HB3 -0.05 0.13 0.17 -0.04 3.06 3.28 1oqbB1 PHE 200 HD2 -0.06 0.15 -0.02 -0.04 7.28 7.30 1oqbB1 PHE 200 HE2 -0.07 -0.01 -0.07 -0.04 7.38 7.19 1oqbB1 PHE 200 HZ -0.06 -0.01 -0.03 -0.04 7.32 7.18 1oqbB1 ILE 201 H 0.05 0.47 -0.19 -0.55 8.25 8.03 1oqbB1 ILE 201 HA -0.24 0.03 0.51 -0.75 4.18 3.73 1oqbB1 ILE 201 HB 0.08 0.12 0.20 -0.04 1.89 2.25 1oqbB1 ILE 201 HG12 0.12 0.34 0.12 -0.04 1.49 2.04 1oqbB1 ILE 201 HG13 0.06 -0.08 -0.01 -0.04 1.21 1.14 1oqbB1 ILE 201 HG23 0.03 0.01 -0.02 -0.04 0.93 0.92 1oqbB1 ILE 201 HD13 0.08 -0.02 -0.03 -0.04 0.88 0.87 1oqbB1 SER 202 H -0.11 0.53 0.04 -0.55 8.46 8.37 1oqbB1 SER 202 HA -0.08 0.19 0.34 -0.75 4.49 4.18 1oqbB1 SER 202 HB2 -0.24 0.07 0.26 -0.04 3.95 4.00 1oqbB1 SER 202 HB3 -0.51 0.00 0.05 -0.04 3.93 3.43 1oqbB1 HIS 203 H -0.21 0.66 -0.13 -0.55 8.41 8.18 1oqbB1 HIS 203 HA -0.12 -0.06 0.42 -0.75 4.63 4.11 1oqbB1 HIS 203 HB2 -0.15 0.14 0.13 -0.04 3.26 3.34 1oqbB1 HIS 203 HB3 -0.17 0.08 0.04 -0.04 3.20 3.11 1oqbB1 HIS 203 HD2 -0.06 0.07 -0.08 -0.04 6.97 6.85 1oqbB1 HIS 203 HE1 -0.06 -0.02 -0.10 -0.04 7.75 7.52 1oqbB1 GLY 204 H -0.28 0.58 -0.22 -0.55 8.43 7.96 1oqbB1 GLY 204 HA2 -0.27 -0.06 0.46 -0.51 4.01 3.63 1oqbB1 GLY 204 HA3 -0.39 0.10 0.37 -0.51 4.01 3.58 1oqbB1 ASN 205 H -0.13 0.64 -0.28 -0.55 8.53 8.22 1oqbB1 ASN 205 HA -0.07 -0.01 0.60 -0.75 4.76 4.53 1oqbB1 ASN 205 HB2 -0.06 0.14 0.23 -0.04 2.88 3.16 1oqbB1 ASN 205 HB3 -0.04 -0.06 -0.02 -0.04 2.79 2.64 1oqbB1 ASN 205 HD21 -0.03 -0.22 0.02 -0.04 7.03 6.76 1oqbB1 ASN 205 HD22 -0.02 0.52 0.16 -0.04 7.74 8.37 1oqbB1 THR 206 H -0.07 0.68 0.17 -0.55 8.28 8.51 1oqbB1 THR 206 HA 0.07 0.01 0.50 -0.75 4.39 4.21 1oqbB1 THR 206 HB -0.04 -0.04 0.02 -0.04 4.32 4.21 1oqbB1 THR 206 HG23 -0.23 0.03 -0.03 -0.04 1.22 0.95 1oqbB1 ALA 207 H -0.04 0.73 -0.28 -0.55 8.40 8.28 1oqbB1 ALA 207 HA -0.05 -0.07 0.51 -0.75 4.34 3.98 1oqbB1 ALA 207 HB3 -0.10 0.04 0.06 -0.04 1.41 1.38 1oqbB1 ARG 208 H -0.06 0.64 0.11 -0.55 8.46 8.59 1oqbB1 ARG 208 HA -0.06 -0.05 0.41 -0.75 4.34 3.88 1oqbB1 ARG 208 HB2 -0.07 0.18 0.24 -0.04 1.90 2.21 1oqbB1 ARG 208 HB3 -0.05 0.07 0.08 -0.04 1.80 1.86 1oqbB1 ARG 208 HG2 -0.06 -0.06 0.07 -0.04 1.67 1.58 1oqbB1 ARG 208 HG3 -0.06 -0.02 0.07 -0.04 1.67 1.62 1oqbB1 ARG 208 HD2 -0.05 -0.03 -0.00 -0.04 3.22 3.10 1oqbB1 ARG 208 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.11 1oqbB1 GLN 209 H 0.01 0.56 -0.47 -0.55 8.47 8.02 1oqbB1 GLN 209 HA -0.14 0.01 0.37 -0.75 4.36 3.83 1oqbB1 GLN 209 HB2 0.15 0.22 0.13 -0.04 2.15 2.61 1oqbB1 GLN 209 HB3 0.19 -0.06 -0.04 -0.04 2.02 2.06 1oqbB1 GLN 209 HG2 -0.03 -0.05 0.02 -0.04 2.40 2.30 1oqbB1 GLN 209 HG3 -0.02 -0.02 -0.04 -0.04 2.39 2.26 1oqbB1 GLN 209 HE21 0.01 0.12 -0.17 -0.04 6.97 6.89 1oqbB1 GLN 209 HE22 -0.00 -0.05 -0.07 -0.04 7.69 7.53 1oqbB1 ALA 210 H -0.00 0.72 0.06 -0.55 8.40 8.63 1oqbB1 ALA 210 HA -0.30 0.03 0.50 -0.75 4.34 3.82 1oqbB1 ALA 210 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 1oqbB1 LYS 211 H -0.09 0.54 -0.25 -0.55 8.42 8.06 1oqbB1 LYS 211 HA -0.07 -0.09 0.23 -0.75 4.32 3.63 1oqbB1 LYS 211 HB2 -0.07 0.02 0.06 -0.04 1.87 1.84 1oqbB1 LYS 211 HB3 -0.08 0.19 0.10 -0.04 1.79 1.96 1oqbB1 LYS 211 HG2 -0.05 -0.01 -0.07 -0.04 1.46 1.28 1oqbB1 LYS 211 HG3 -0.05 -0.09 -0.02 -0.04 1.46 1.26 1oqbB1 LYS 211 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.54 1oqbB1 LYS 211 HD3 -0.05 0.06 -0.01 -0.04 1.68 1.64 1oqbB1 LYS 211 HE2 -0.04 0.03 -0.03 -0.04 2.99 2.90 1oqbB1 LYS 211 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1oqbB1 GLU 212 H -0.16 0.41 -0.11 -0.55 8.60 8.19 1oqbB1 GLU 212 HA -0.13 -0.02 0.35 -0.75 4.29 3.73 1oqbB1 GLU 212 HB2 -0.36 0.12 0.20 -0.04 2.09 2.00 1oqbB1 GLU 212 HB3 -0.30 -0.05 0.08 -0.04 1.99 1.68 1oqbB1 GLU 212 HG2 -0.11 -0.07 0.07 -0.04 2.34 2.18 1oqbB1 GLU 212 HG3 -0.12 0.11 0.11 -0.04 2.34 2.40 1oqbB1 HIS 213 H -0.23 0.37 -0.41 -0.55 8.41 7.60 1oqbB1 HIS 213 HA -0.06 0.14 0.90 -0.75 4.63 4.85 1oqbB1 HIS 213 HB2 -0.22 -0.05 0.13 -0.04 3.26 3.09 1oqbB1 HIS 213 HB3 -0.11 0.20 0.22 -0.04 3.20 3.47 1oqbB1 HIS 213 HD2 -0.38 -0.07 -0.06 -0.04 6.97 6.41 1oqbB1 HIS 213 HE1 -0.02 -0.05 0.02 -0.04 7.75 7.65 1oqbB1 GLY 214 H -0.05 0.64 -0.32 -0.55 8.43 8.16 1oqbB1 GLY 214 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1oqbB1 GLY 214 HA3 -0.00 0.05 0.33 -0.51 4.01 3.88 1oqbB1 ASP 215 H -0.05 0.63 -0.21 -0.55 8.40 8.22 1oqbB1 ASP 215 HA -0.01 0.15 0.88 -0.75 4.63 4.90 1oqbB1 ASP 215 HB2 -0.02 0.23 -0.08 -0.04 2.71 2.80 1oqbB1 ASP 215 HB3 -0.08 -0.03 0.12 -0.04 2.70 2.67 1oqbB1 ILE 216 H -0.02 0.37 0.01 -0.55 8.25 8.06 1oqbB1 ILE 216 HA -0.04 0.08 0.27 -0.75 4.18 3.73 1oqbB1 ILE 216 HB -0.01 0.02 0.02 -0.04 1.89 1.88 1oqbB1 ILE 216 HG12 -0.02 0.02 0.02 -0.04 1.49 1.47 1oqbB1 ILE 216 HG13 -0.03 0.02 -0.05 -0.04 1.21 1.12 1oqbB1 ILE 216 HG23 -0.02 0.00 0.00 -0.04 0.93 0.87 1oqbB1 ILE 216 HD13 -0.01 0.01 0.10 -0.04 0.88 0.94 1oqbB1 LYS 217 H -0.00 0.15 -0.18 -0.55 8.42 7.83 1oqbB1 LYS 217 HA 0.02 0.10 0.34 -0.75 4.32 4.02 1oqbB1 LYS 217 HB2 0.03 -0.02 0.07 -0.04 1.87 1.92 1oqbB1 LYS 217 HB3 0.05 0.11 -0.05 -0.04 1.79 1.86 1oqbB1 LYS 217 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.39 1oqbB1 LYS 217 HG3 0.04 0.01 -0.01 -0.04 1.46 1.46 1oqbB1 LYS 217 HD2 0.10 0.14 0.00 -0.04 1.69 1.88 1oqbB1 LYS 217 HD3 0.10 -0.04 0.06 -0.04 1.68 1.75 1oqbB1 LYS 217 HE2 0.05 -0.02 -0.13 -0.04 2.99 2.85 1oqbB1 LYS 217 HE3 0.01 0.10 -0.06 -0.04 2.99 3.01 1oqbB1 LEU 218 H -0.07 0.22 -0.35 -0.55 8.37 7.62 1oqbB1 LEU 218 HA -0.29 0.11 0.56 -0.75 4.35 3.97 1oqbB1 LEU 218 HB2 -0.26 0.03 0.03 -0.04 1.64 1.40 1oqbB1 LEU 218 HB3 -0.15 0.16 0.06 -0.04 1.64 1.66 1oqbB1 LEU 218 HG -0.17 -0.04 -0.23 -0.04 1.64 1.15 1oqbB1 LEU 218 HD13 -0.83 -0.01 0.01 -0.04 0.93 0.06 1oqbB1 LEU 218 HD23 -0.12 0.02 -0.05 -0.04 0.89 0.69 1oqbB1 ALA 219 H -0.09 0.42 -0.16 -0.55 8.40 8.02 1oqbB1 ALA 219 HA -0.10 0.04 0.50 -0.75 4.34 4.04 1oqbB1 ALA 219 HB3 -0.07 0.03 0.04 -0.04 1.41 1.37 1oqbB1 GLN 220 H -0.07 0.57 -0.20 -0.55 8.47 8.21 1oqbB1 GLN 220 HA -0.09 0.00 0.39 -0.75 4.36 3.90 1oqbB1 GLN 220 HB2 0.02 0.12 0.14 -0.04 2.15 2.39 1oqbB1 GLN 220 HB3 0.17 0.00 -0.07 -0.04 2.02 2.08 1oqbB1 GLN 220 HG2 0.05 -0.03 0.00 -0.04 2.40 2.38 1oqbB1 GLN 220 HG3 -0.01 -0.03 -0.00 -0.04 2.39 2.31 1oqbB1 GLN 220 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.83 1oqbB1 GLN 220 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.58 1oqbB1 ILE 221 H -0.22 0.31 -0.34 -0.55 8.25 7.45 1oqbB1 ILE 221 HA -0.92 0.02 0.45 -0.75 4.18 2.98 1oqbB1 ILE 221 HB -0.33 0.13 0.19 -0.04 1.89 1.84 1oqbB1 ILE 221 HG12 -0.28 -0.07 0.02 -0.04 1.49 1.12 1oqbB1 ILE 221 HG13 -0.16 0.19 0.14 -0.04 1.21 1.34 1oqbB1 ILE 221 HG23 -0.33 -0.02 -0.15 -0.04 0.93 0.38 1oqbB1 ILE 221 HD13 -0.15 -0.00 -0.03 -0.04 0.88 0.66 1oqbB1 CYS 222 H -0.24 0.57 -0.12 -0.55 8.50 8.16 1oqbB1 CYS 222 HA -0.30 0.00 0.41 -0.75 4.58 3.94 1oqbB1 CYS 222 HB2 -0.11 0.07 0.11 -0.04 2.97 3.00 1oqbB1 CYS 222 HB3 -0.05 0.01 0.05 -0.04 2.97 2.94 1oqbB1 GLY 223 H -0.20 0.71 -0.11 -0.55 8.43 8.28 1oqbB1 GLY 223 HA2 -0.14 0.02 0.35 -0.51 4.01 3.72 1oqbB1 GLY 223 HA3 -0.14 0.08 0.29 -0.51 4.01 3.73 1oqbB1 THR 224 H -0.41 0.52 -0.28 -0.55 8.28 7.57 1oqbB1 THR 224 HA -0.24 0.02 0.49 -0.75 4.39 3.90 1oqbB1 THR 224 HB -1.05 0.14 0.14 -0.04 4.32 3.50 1oqbB1 THR 224 HG23 -1.37 -0.02 -0.09 -0.04 1.22 -0.30 1oqbB1 ILE 225 H -0.47 0.48 -0.12 -0.55 8.25 7.59 1oqbB1 ILE 225 HA -0.31 0.00 0.45 -0.75 4.18 3.57 1oqbB1 ILE 225 HB -0.61 0.13 0.16 -0.04 1.89 1.53 1oqbB1 ILE 225 HG12 -0.27 -0.08 0.02 -0.04 1.49 1.12 1oqbB1 ILE 225 HG13 -0.50 0.39 0.14 -0.04 1.21 1.20 1oqbB1 ILE 225 HG23 -0.99 -0.02 -0.06 -0.04 0.93 -0.18 1oqbB1 ILE 225 HD13 -0.28 -0.04 0.00 -0.04 0.88 0.52 1oqbB1 ALA 226 H -0.22 0.61 -0.21 -0.55 8.40 8.04 1oqbB1 ALA 226 HA 0.04 -0.01 0.50 -0.75 4.34 4.11 1oqbB1 ALA 226 HB3 -0.15 0.04 0.05 -0.04 1.41 1.31 1oqbB1 ALA 227 H -0.02 0.47 -0.23 -0.55 8.40 8.07 1oqbB1 ALA 227 HA 0.12 -0.01 0.41 -0.75 4.34 4.12 1oqbB1 ALA 227 HB3 0.05 0.04 0.15 -0.04 1.41 1.61 1oqbB1 ASP 228 H 0.09 0.56 -0.06 -0.55 8.40 8.43 1oqbB1 ASP 228 HA -0.01 0.00 0.45 -0.75 4.63 4.32 1oqbB1 ASP 228 HB2 0.16 0.17 0.17 -0.04 2.71 3.17 1oqbB1 ASP 228 HB3 0.14 -0.04 -0.08 -0.04 2.70 2.67 1oqbB1 GLU 229 H 0.05 0.48 -0.24 -0.55 8.60 8.34 1oqbB1 GLU 229 HA 0.17 -0.01 0.47 -0.75 4.29 4.16 1oqbB1 GLU 229 HB2 0.20 0.12 0.12 -0.04 2.09 2.48 1oqbB1 GLU 229 HB3 0.22 0.00 0.06 -0.04 1.99 2.23 1oqbB1 GLU 229 HG2 0.04 0.17 0.01 -0.04 2.34 2.52 1oqbB1 GLU 229 HG3 0.19 -0.04 -0.11 -0.04 2.34 2.34 1oqbB1 LYS 230 H 0.11 0.55 -0.14 -0.55 8.42 8.39 1oqbB1 LYS 230 HA -0.17 -0.02 0.39 -0.75 4.32 3.76 1oqbB1 LYS 230 HB2 -0.35 0.04 0.12 -0.04 1.87 1.64 1oqbB1 LYS 230 HB3 -0.05 0.13 0.16 -0.04 1.79 1.98 1oqbB1 LYS 230 HG2 -0.18 -0.01 -0.12 -0.04 1.46 1.11 1oqbB1 LYS 230 HG3 -0.46 -0.06 0.07 -0.04 1.46 0.96 1oqbB1 LYS 230 HD2 -0.77 0.02 -0.00 -0.04 1.69 0.90 1oqbB1 LYS 230 HD3 -0.16 -0.00 -0.01 -0.04 1.68 1.47 1oqbB1 LYS 230 HE2 -0.26 -0.00 -0.01 -0.04 2.99 2.68 1oqbB1 LYS 230 HE3 -0.21 -0.01 -0.01 -0.04 2.99 2.71 1oqbB1 ARG 231 H -0.01 0.50 -0.12 -0.55 8.46 8.29 1oqbB1 ARG 231 HA 0.01 0.01 0.52 -0.75 4.34 4.13 1oqbB1 ARG 231 HB2 -0.02 0.14 0.21 -0.04 1.90 2.18 1oqbB1 ARG 231 HB3 0.15 0.01 0.07 -0.04 1.80 2.00 1oqbB1 ARG 231 HG2 0.09 -0.05 0.05 -0.04 1.67 1.72 1oqbB1 ARG 231 HG3 0.05 0.10 0.05 -0.04 1.67 1.83 1oqbB1 ARG 231 HD2 0.11 -0.04 -0.01 -0.04 3.22 3.23 1oqbB1 ARG 231 HD3 0.10 -0.02 -0.05 -0.04 3.22 3.21 1oqbB1 HIS 232 H 0.04 0.48 -0.14 -0.55 8.41 8.25 1oqbB1 HIS 232 HA 0.44 0.01 0.47 -0.75 4.63 4.80 1oqbB1 HIS 232 HB2 0.43 0.11 0.18 -0.04 3.26 3.94 1oqbB1 HIS 232 HB3 0.77 -0.09 0.03 -0.04 3.20 3.88 1oqbB1 HIS 232 HD2 0.48 -0.02 -0.04 -0.04 6.97 7.34 1oqbB1 HIS 232 HE1 -0.34 -0.03 -0.07 -0.04 7.75 7.26 1oqbB1 GLU 233 H 0.23 0.74 -0.01 -0.55 8.60 9.02 1oqbB1 GLU 233 HA 0.24 -0.01 0.49 -0.75 4.29 4.26 1oqbB1 GLU 233 HB2 0.06 0.07 0.06 -0.04 2.09 2.24 1oqbB1 GLU 233 HB3 -0.02 0.16 0.15 -0.04 1.99 2.24 1oqbB1 GLU 233 HG2 0.06 -0.07 -0.05 -0.04 2.34 2.23 1oqbB1 GLU 233 HG3 0.03 0.00 0.05 -0.04 2.34 2.38 1oqbB1 THR 234 H -0.01 0.55 -0.20 -0.55 8.28 8.07 1oqbB1 THR 234 HA -0.04 -0.03 0.34 -0.75 4.39 3.91 1oqbB1 THR 234 HB -0.31 0.22 0.19 -0.04 4.32 4.38 1oqbB1 THR 234 HG23 -0.10 -0.02 -0.01 -0.04 1.22 1.05 1oqbB1 ALA 235 H -0.17 0.40 -0.20 -0.55 8.40 7.89 1oqbB1 ALA 235 HA -0.35 0.05 0.49 -0.75 4.34 3.78 1oqbB1 ALA 235 HB3 -0.60 0.02 0.15 -0.04 1.41 0.94 1oqbB1 TYR 236 H 0.07 0.61 0.02 -0.55 8.29 8.45 1oqbB1 TYR 236 HA -0.12 -0.03 0.45 -0.75 4.56 4.10 1oqbB1 TYR 236 HB2 0.15 0.14 0.10 -0.04 3.06 3.41 1oqbB1 TYR 236 HB3 0.17 0.05 0.02 -0.04 2.98 3.18 1oqbB1 TYR 236 HD2 -0.02 0.03 -0.04 -0.04 7.15 7.08 1oqbB1 TYR 236 HE2 -0.12 -0.02 -0.04 -0.04 6.85 6.63 1oqbB1 THR 237 H 0.20 0.67 -0.04 -0.55 8.28 8.56 1oqbB1 THR 237 HA 0.63 -0.01 0.47 -0.75 4.39 4.73 1oqbB1 THR 237 HB 0.07 -0.05 0.01 -0.04 4.32 4.30 1oqbB1 THR 237 HG23 0.03 0.06 0.03 -0.04 1.22 1.30 1oqbB1 LYS 238 H 0.10 0.47 -0.29 -0.55 8.42 8.14 1oqbB1 LYS 238 HA 0.24 0.00 0.47 -0.75 4.32 4.27 1oqbB1 LYS 238 HB2 0.04 0.26 0.25 -0.04 1.87 2.37 1oqbB1 LYS 238 HB3 0.16 -0.02 -0.02 -0.04 1.79 1.87 1oqbB1 LYS 238 HG2 0.14 -0.01 0.03 -0.04 1.46 1.58 1oqbB1 LYS 238 HG3 0.20 -0.08 0.08 -0.04 1.46 1.62 1oqbB1 LYS 238 HD2 0.08 -0.05 0.02 -0.04 1.69 1.70 1oqbB1 LYS 238 HD3 0.04 0.16 0.03 -0.04 1.68 1.88 1oqbB1 LYS 238 HE2 0.06 0.02 0.03 -0.04 2.99 3.06 1oqbB1 LYS 238 HE3 0.07 -0.05 0.01 -0.04 2.99 2.98 1oqbB1 ILE 239 H 0.11 0.48 -0.14 -0.55 8.25 8.14 1oqbB1 ILE 239 HA 0.27 0.02 0.54 -0.75 4.18 4.25 1oqbB1 ILE 239 HB -0.05 0.16 0.14 -0.04 1.89 2.10 1oqbB1 ILE 239 HG12 0.25 -0.09 0.00 -0.04 1.49 1.61 1oqbB1 ILE 239 HG13 -0.08 0.23 0.09 -0.04 1.21 1.42 1oqbB1 ILE 239 HG23 0.12 -0.04 -0.08 -0.04 0.93 0.89 1oqbB1 ILE 239 HD13 -0.72 -0.03 -0.03 -0.04 0.88 0.05 1oqbB1 VAL 240 H 0.20 0.54 -0.14 -0.55 8.24 8.28 1oqbB1 VAL 240 HA -0.14 -0.05 0.40 -0.75 4.13 3.59 1oqbB1 VAL 240 HB 0.15 0.13 0.12 -0.04 2.12 2.48 1oqbB1 VAL 240 HG13 -1.11 -0.02 -0.07 -0.04 0.97 -0.27 1oqbB1 VAL 240 HG23 0.12 0.07 -0.13 -0.04 0.95 0.96 1oqbB1 GLU 241 H 0.31 0.86 -0.01 -0.55 8.60 9.22 1oqbB1 GLU 241 HA 0.23 0.02 0.43 -0.75 4.29 4.22 1oqbB1 GLU 241 HB2 0.37 0.04 0.07 -0.04 2.09 2.53 1oqbB1 GLU 241 HB3 0.24 0.10 0.16 -0.04 1.99 2.46 1oqbB1 GLU 241 HG2 0.12 -0.04 -0.36 -0.04 2.34 2.02 1oqbB1 GLU 241 HG3 0.16 0.01 -0.02 -0.04 2.34 2.45 1oqbB1 LYS 242 H -0.04 0.47 -0.32 -0.55 8.42 7.98 1oqbB1 LYS 242 HA -0.20 0.05 0.48 -0.75 4.32 3.89 1oqbB1 LYS 242 HB2 -0.72 0.22 0.15 -0.04 1.87 1.48 1oqbB1 LYS 242 HB3 -0.76 -0.04 -0.07 -0.04 1.79 0.88 1oqbB1 LYS 242 HG2 -0.50 0.02 0.02 -0.04 1.46 0.96 1oqbB1 LYS 242 HG3 -2.90 -0.01 -0.01 -0.04 1.46 -1.50 1oqbB1 LYS 242 HD2 -0.71 -0.04 -0.02 -0.04 1.69 0.88 1oqbB1 LYS 242 HD3 -0.42 -0.02 0.07 -0.04 1.68 1.27 1oqbB1 LYS 242 HE2 -1.58 0.02 -0.01 -0.04 2.99 1.37 1oqbB1 LYS 242 HE3 -0.63 -0.05 -0.01 -0.04 2.99 2.26 1oqbB1 LEU 243 H -0.20 0.42 -0.23 -0.55 8.37 7.82 1oqbB1 LEU 243 HA -0.33 -0.03 0.51 -0.75 4.35 3.75 1oqbB1 LEU 243 HB2 -0.34 0.16 0.20 -0.04 1.64 1.61 1oqbB1 LEU 243 HB3 -0.50 -0.10 0.01 -0.04 1.64 1.00 1oqbB1 LEU 243 HG -0.23 0.27 0.02 -0.04 1.64 1.66 1oqbB1 LEU 243 HD13 -0.15 -0.05 -0.14 -0.04 0.93 0.55 1oqbB1 LEU 243 HD23 -0.78 -0.03 -0.06 -0.04 0.89 -0.02 1oqbB1 PHE 244 H -0.09 0.78 -0.04 -0.55 8.34 8.44 1oqbB1 PHE 244 HA -0.09 -0.05 0.24 -0.75 4.62 3.97 1oqbB1 PHE 244 HB2 -0.16 0.14 0.14 -0.04 3.15 3.22 1oqbB1 PHE 244 HB3 -0.05 0.05 -0.07 -0.04 3.06 2.94 1oqbB1 PHE 244 HD2 -0.44 0.01 -0.06 -0.04 7.28 6.75 1oqbB1 PHE 244 HE2 -0.73 -0.05 -0.04 -0.04 7.38 6.52 1oqbB1 PHE 244 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.21 1oqbB1 GLU 245 H 0.00 0.27 -0.55 -0.55 8.60 7.77 1oqbB1 GLU 245 HA 0.03 0.04 0.39 -0.75 4.29 3.98 1oqbB1 GLU 245 HB2 -0.01 0.23 0.16 -0.04 2.09 2.43 1oqbB1 GLU 245 HB3 -0.10 0.06 0.13 -0.04 1.99 2.03 1oqbB1 GLU 245 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.21 1oqbB1 GLU 245 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1oqbB1 ILE 246 H -0.13 0.57 -0.04 -0.55 8.25 8.10 1oqbB1 ILE 246 HA -0.08 0.03 0.54 -0.75 4.18 3.92 1oqbB1 ILE 246 HB -0.21 0.00 0.18 -0.04 1.89 1.83 1oqbB1 ILE 246 HG12 -0.24 0.22 0.11 -0.04 1.49 1.54 1oqbB1 ILE 246 HG13 -0.28 -0.09 0.01 -0.04 1.21 0.81 1oqbB1 ILE 246 HG23 -0.13 -0.04 -0.06 -0.04 0.93 0.66 1oqbB1 ILE 246 HD13 -0.14 -0.02 -0.00 -0.04 0.88 0.68 1oqbB1 ASP 247 H -0.08 0.90 -0.03 -0.55 8.40 8.64 1oqbB1 ASP 247 HA -0.01 0.15 0.88 -0.75 4.63 4.89 1oqbB1 ASP 247 HB2 0.01 0.03 -0.07 -0.04 2.71 2.63 1oqbB1 ASP 247 HB3 0.10 0.02 0.14 -0.04 2.70 2.92 1oqbB1 PRO 248 HA 0.12 0.12 0.50 -0.51 4.44 4.67 1oqbB1 PRO 248 HB2 0.06 -0.12 0.14 -0.04 2.28 2.31 1oqbB1 PRO 248 HB3 0.11 0.07 0.14 -0.04 2.02 2.30 1oqbB1 PRO 248 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 1oqbB1 PRO 248 HG3 0.06 0.29 0.12 -0.04 2.03 2.46 1oqbB1 PRO 248 HD2 0.01 -0.05 0.14 -0.04 3.68 3.74 1oqbB1 PRO 248 HD3 0.00 0.32 -0.52 -0.04 3.65 3.41 1oqbB1 ASP 249 H 0.01 0.19 -0.06 -0.55 8.40 7.99 1oqbB1 ASP 249 HA 0.01 0.01 0.36 -0.75 4.63 4.26 1oqbB1 ASP 249 HB2 -0.01 0.10 0.16 -0.04 2.71 2.92 1oqbB1 ASP 249 HB3 -0.04 0.00 0.09 -0.04 2.70 2.71 1oqbB1 GLY 250 H -0.07 0.13 -0.04 -0.55 8.43 7.90 1oqbB1 GLY 250 HA2 -0.19 0.02 0.35 -0.51 4.01 3.68 1oqbB1 GLY 250 HA3 -0.29 0.06 0.28 -0.51 4.01 3.54 1oqbB1 THR 251 H -0.08 0.42 -0.47 -0.55 8.28 7.59 1oqbB1 THR 251 HA -0.07 -0.04 0.42 -0.75 4.39 3.93 1oqbB1 THR 251 HB -0.72 0.14 0.09 -0.04 4.32 3.79 1oqbB1 THR 251 HG23 -1.29 -0.02 -0.09 -0.04 1.22 -0.22 1oqbB1 VAL 252 H -0.04 0.68 0.17 -0.55 8.24 8.50 1oqbB1 VAL 252 HA 0.33 0.05 0.47 -0.75 4.13 4.23 1oqbB1 VAL 252 HB 0.11 -0.06 0.06 -0.04 2.12 2.19 1oqbB1 VAL 252 HG13 0.23 -0.00 -0.11 -0.04 0.97 1.05 1oqbB1 VAL 252 HG23 0.30 0.15 0.09 -0.04 0.95 1.45 1oqbB1 LEU 253 H -0.01 0.57 -0.16 -0.55 8.37 8.23 1oqbB1 LEU 253 HA 0.01 -0.01 0.36 -0.75 4.35 3.95 1oqbB1 LEU 253 HB2 -0.09 0.16 0.06 -0.04 1.64 1.73 1oqbB1 LEU 253 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.47 1oqbB1 LEU 253 HG -0.02 0.04 -0.08 -0.04 1.64 1.55 1oqbB1 LEU 253 HD13 -0.07 -0.04 -0.15 -0.04 0.93 0.63 1oqbB1 LEU 253 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.68 1oqbB1 ALA 254 H -0.06 0.37 -0.30 -0.55 8.40 7.87 1oqbB1 ALA 254 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 1oqbB1 ALA 254 HB3 -0.04 0.02 0.03 -0.04 1.41 1.39 1oqbB1 PHE 255 H 0.17 0.64 -0.05 -0.55 8.34 8.54 1oqbB1 PHE 255 HA 0.09 -0.01 0.40 -0.75 4.62 4.35 1oqbB1 PHE 255 HB2 0.07 0.03 0.10 -0.04 3.15 3.31 1oqbB1 PHE 255 HB3 0.19 0.09 0.15 -0.04 3.06 3.44 1oqbB1 PHE 255 HD2 0.31 -0.03 0.04 -0.04 7.28 7.56 1oqbB1 PHE 255 HE2 0.37 -0.01 -0.07 -0.04 7.38 7.63 1oqbB1 PHE 255 HZ 0.35 0.00 -0.01 -0.04 7.32 7.62 1oqbB1 ALA 256 H 0.14 0.61 -0.10 -0.55 8.40 8.51 1oqbB1 ALA 256 HA 0.09 0.04 0.46 -0.75 4.34 4.18 1oqbB1 ALA 256 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 1oqbB1 ASP 257 H 0.04 0.51 -0.18 -0.55 8.40 8.23 1oqbB1 ASP 257 HA -0.03 -0.01 0.43 -0.75 4.63 4.26 1oqbB1 ASP 257 HB2 -0.03 0.07 0.15 -0.04 2.71 2.87 1oqbB1 ASP 257 HB3 0.00 0.12 0.17 -0.04 2.70 2.95 1oqbB1 MET 258 H 0.10 0.51 -0.18 -0.55 8.47 8.36 1oqbB1 MET 258 HA 0.04 0.06 0.30 -0.75 4.52 4.17 1oqbB1 MET 258 HB2 0.25 0.11 0.12 -0.04 2.15 2.59 1oqbB1 MET 258 HB3 0.16 -0.05 -0.10 -0.04 2.03 2.00 1oqbB1 MET 258 HG2 0.10 0.12 0.04 -0.04 2.63 2.86 1oqbB1 MET 258 HG3 0.16 -0.05 -0.02 -0.04 2.56 2.60 1oqbB1 MET 258 HE3 0.09 -0.01 -0.08 -0.04 2.10 2.06 1oqbB1 MET 259 H 0.11 0.47 -0.20 -0.55 8.47 8.30 1oqbB1 MET 259 HA 0.07 -0.02 0.43 -0.75 4.52 4.24 1oqbB1 MET 259 HB2 0.08 0.09 0.16 -0.04 2.15 2.45 1oqbB1 MET 259 HB3 0.05 -0.03 -0.04 -0.04 2.03 1.97 1oqbB1 MET 259 HG2 -0.45 0.05 0.02 -0.04 2.63 2.21 1oqbB1 MET 259 HG3 -0.10 -0.03 0.02 -0.04 2.56 2.40 1oqbB1 MET 259 HE3 -0.11 -0.03 0.02 -0.04 2.10 1.94 1oqbB1 ARG 260 H 0.13 0.61 -0.12 -0.55 8.46 8.53 1oqbB1 ARG 260 HA 0.17 -0.02 0.41 -0.75 4.34 4.15 1oqbB1 ARG 260 HB2 -0.07 0.21 0.19 -0.04 1.90 2.19 1oqbB1 ARG 260 HB3 -0.05 0.02 -0.02 -0.04 1.80 1.71 1oqbB1 ARG 260 HG2 -0.11 -0.03 -0.00 -0.04 1.67 1.49 1oqbB1 ARG 260 HG3 -0.34 -0.03 0.03 -0.04 1.67 1.28 1oqbB1 ARG 260 HD2 -0.21 0.03 -0.05 -0.04 3.22 2.95 1oqbB1 ARG 260 HD3 -0.16 -0.04 -0.03 -0.04 3.22 2.94 1oqbB1 LYS 261 H 0.01 0.44 -0.24 -0.55 8.42 8.08 1oqbB1 LYS 261 HA -0.06 -0.03 0.46 -0.75 4.32 3.93 1oqbB1 LYS 261 HB2 -0.03 0.14 0.04 -0.04 1.87 1.98 1oqbB1 LYS 261 HB3 -0.11 -0.04 0.06 -0.04 1.79 1.65 1oqbB1 LYS 261 HG2 -0.12 -0.10 0.03 -0.04 1.46 1.23 1oqbB1 LYS 261 HG3 -0.06 0.03 0.05 -0.04 1.46 1.44 1oqbB1 LYS 261 HD2 -0.04 0.01 -0.21 -0.04 1.69 1.41 1oqbB1 LYS 261 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.57 1oqbB1 LYS 261 HE2 -0.10 -0.06 0.01 -0.04 2.99 2.80 1oqbB1 LYS 261 HE3 -0.07 -0.06 -0.02 -0.04 2.99 2.79 1oqbB1 LYS 262 H 0.06 0.22 -0.72 -0.55 8.42 7.43 1oqbB1 LYS 262 HA 0.12 -0.03 0.36 -0.75 4.32 4.02 1oqbB1 LYS 262 HB2 0.01 0.12 0.25 -0.04 1.87 2.21 1oqbB1 LYS 262 HB3 -0.00 -0.08 0.03 -0.04 1.79 1.70 1oqbB1 LYS 262 HG2 0.05 0.08 -0.04 -0.04 1.46 1.51 1oqbB1 LYS 262 HG3 0.03 0.07 -0.31 -0.04 1.46 1.21 1oqbB1 LYS 262 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.50 1oqbB1 LYS 262 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1oqbB1 LYS 262 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 1oqbB1 LYS 262 HE3 -0.00 -0.07 -0.03 -0.04 2.99 2.84 1oqbB1 ILE 263 H 0.14 0.05 0.07 -0.55 8.25 7.96 1oqbB1 ILE 263 HA 0.10 0.11 0.56 -0.75 4.18 4.19 1oqbB1 ILE 263 HB -0.45 -0.04 0.10 -0.04 1.89 1.47 1oqbB1 ILE 263 HG12 -0.32 -0.04 -0.01 -0.04 1.49 1.08 1oqbB1 ILE 263 HG13 0.14 0.03 -0.00 -0.04 1.21 1.34 1oqbB1 ILE 263 HG23 0.09 -0.02 -0.29 -0.04 0.93 0.67 1oqbB1 ILE 263 HD13 -0.18 0.03 -0.18 -0.04 0.88 0.51 1oqbB1 SER 264 H 0.13 0.20 0.15 -0.55 8.46 8.39 1oqbB1 SER 264 HA 0.01 0.12 0.90 -0.75 4.49 4.77 1oqbB1 SER 264 HB2 -0.49 -0.05 0.03 -0.04 3.95 3.40 1oqbB1 SER 264 HB3 -0.13 0.15 -0.04 -0.04 3.93 3.87 1oqbB1 MET 265 H 0.04 0.12 0.09 -0.55 8.47 8.17 1oqbB1 MET 265 HA 0.19 0.15 0.30 -0.75 4.52 4.41 1oqbB1 MET 265 HB2 0.21 -0.07 0.00 -0.04 2.15 2.25 1oqbB1 MET 265 HB3 0.31 0.04 0.03 -0.04 2.03 2.36 1oqbB1 MET 265 HG2 0.37 0.02 0.05 -0.04 2.63 3.04 1oqbB1 MET 265 HG3 0.52 0.02 -0.04 -0.04 2.56 3.02 1oqbB1 MET 265 HE3 0.08 0.01 -0.05 -0.04 2.10 2.10 1oqbB1 PRO 266 HA 0.15 0.10 0.22 -0.51 4.44 4.40 1oqbB1 PRO 266 HB2 0.28 0.07 -0.07 -0.04 2.28 2.52 1oqbB1 PRO 266 HB3 0.23 0.04 0.04 -0.04 2.02 2.29 1oqbB1 PRO 266 HG2 0.45 0.06 -0.01 -0.04 2.03 2.49 1oqbB1 PRO 266 HG3 0.37 0.05 0.04 -0.04 2.03 2.44 1oqbB1 PRO 266 HD2 0.25 0.09 0.08 -0.04 3.68 4.07 1oqbB1 PRO 266 HD3 0.23 0.12 0.17 -0.04 3.65 4.12 1oqbB1 ALA 267 H 0.17 0.00 -0.78 -0.55 8.40 7.24 1oqbB1 ALA 267 HA 0.15 0.32 0.84 -0.75 4.34 4.90 1oqbB1 ALA 267 HB3 0.26 -0.00 -0.03 -0.04 1.41 1.60 1oqbB1 HIS 268 H 0.15 0.50 -0.20 -0.55 8.41 8.32 1oqbB1 HIS 268 HA -1.25 -0.00 0.28 -0.75 4.63 2.91 1oqbB1 HIS 268 HB2 -0.58 -0.04 0.08 -0.04 3.26 2.69 1oqbB1 HIS 268 HB3 -0.74 -0.04 0.07 -0.04 3.20 2.45 1oqbB1 HIS 268 HD2 -0.10 0.03 -0.04 -0.04 6.97 6.82 1oqbB1 HIS 268 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.62 1oqbB1 LEU 269 H -0.15 0.19 -0.39 -0.55 8.37 7.48 1oqbB1 LEU 269 HA -0.18 0.12 0.49 -0.75 4.35 4.02 1oqbB1 LEU 269 HB2 -0.08 0.13 -0.05 -0.04 1.64 1.60 1oqbB1 LEU 269 HB3 -0.11 0.15 0.06 -0.04 1.64 1.70 1oqbB1 LEU 269 HG -0.58 -0.10 -0.13 -0.04 1.64 0.79 1oqbB1 LEU 269 HD13 -0.10 0.06 -0.19 -0.04 0.93 0.66 1oqbB1 LEU 269 HD23 -0.43 -0.03 -0.43 -0.04 0.89 -0.04 1oqbB1 MET 270 H 0.11 0.29 -0.67 -0.55 8.47 7.65 1oqbB1 MET 270 HA 0.21 0.03 0.45 -0.75 4.52 4.46 1oqbB1 MET 270 HB2 0.34 0.46 0.12 -0.04 2.15 3.03 1oqbB1 MET 270 HB3 0.35 -0.21 -0.08 -0.04 2.03 2.05 1oqbB1 MET 270 HG2 0.46 -0.11 -0.16 -0.04 2.63 2.78 1oqbB1 MET 270 HG3 0.31 0.04 0.00 -0.04 2.56 2.87 1oqbB1 MET 270 HE3 0.54 -0.04 -0.21 -0.04 2.10 2.34 1oqbB1 TYR 271 H 0.26 0.28 0.22 -0.55 8.29 8.50 1oqbB1 TYR 271 HA -0.02 -0.02 0.64 -0.75 4.56 4.41 1oqbB1 TYR 271 HB2 -0.10 0.24 -0.12 -0.04 3.06 3.04 1oqbB1 TYR 271 HB3 -0.22 0.07 0.05 -0.04 2.98 2.84 1oqbB1 TYR 271 HD2 -0.83 0.13 -0.00 -0.04 7.15 6.41 1oqbB1 TYR 271 HE2 -0.22 0.13 -0.27 -0.04 6.85 6.45 1oqbB1 ASP 272 H -0.51 0.02 0.21 -0.55 8.40 7.57 1oqbB1 ASP 272 HA 0.04 0.33 0.87 -0.75 4.63 5.11 1oqbB1 ASP 272 HB2 0.03 0.06 0.15 -0.04 2.71 2.90 1oqbB1 ASP 272 HB3 0.07 0.04 -0.05 -0.04 2.70 2.72 1oqbB1 GLY 273 H -2.07 0.11 -0.02 -0.55 8.43 5.91 1oqbB1 GLY 273 HA2 -0.40 0.16 0.23 -0.51 4.01 3.49 1oqbB1 GLY 273 HA3 0.01 0.18 0.55 -0.51 4.01 4.23 1oqbB1 ARG 274 H -0.40 -0.30 -0.13 -0.55 8.46 7.07 1oqbB1 ARG 274 HA -0.04 0.27 0.84 -0.75 4.34 4.65 1oqbB1 ARG 274 HB2 -0.13 -0.11 -0.10 -0.04 1.90 1.52 1oqbB1 ARG 274 HB3 -0.09 0.01 -0.10 -0.04 1.80 1.57 1oqbB1 ARG 274 HG2 0.01 0.10 -0.06 -0.04 1.67 1.68 1oqbB1 ARG 274 HG3 -0.00 0.08 -0.37 -0.04 1.67 1.34 1oqbB1 ARG 274 HD2 -0.05 -0.13 -0.07 -0.04 3.22 2.93 1oqbB1 ARG 274 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 1oqbB1 ASP 275 H -0.19 -0.12 0.10 -0.55 8.40 7.64 1oqbB1 ASP 275 HA -0.02 0.25 0.94 -0.75 4.63 5.04 1oqbB1 ASP 275 HB2 -0.16 0.08 -0.10 -0.04 2.71 2.49 1oqbB1 ASP 275 HB3 -0.12 -0.08 0.14 -0.04 2.70 2.59 1oqbB1 ASP 276 H 0.04 0.26 0.10 -0.55 8.40 8.26 1oqbB1 ASP 276 HA 0.12 0.17 0.50 -0.75 4.63 4.67 1oqbB1 ASP 276 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 1oqbB1 ASP 276 HB3 -0.03 0.06 0.11 -0.04 2.70 2.81 1oqbB1 ASN 277 H -0.02 0.03 -0.35 -0.55 8.53 7.65 1oqbB1 ASN 277 HA -0.06 0.29 0.86 -0.75 4.76 5.10 1oqbB1 ASN 277 HB2 -0.53 0.01 0.06 -0.04 2.88 2.38 1oqbB1 ASN 277 HB3 -0.40 -0.05 0.18 -0.04 2.79 2.47 1oqbB1 ASN 277 HD21 -0.03 0.04 -0.02 -0.04 7.03 6.98 1oqbB1 ASN 277 HD22 -0.05 -0.04 0.06 -0.04 7.74 7.66 1oqbB1 LEU 278 H 0.05 0.41 -0.21 -0.55 8.37 8.08 1oqbB1 LEU 278 HA 0.05 0.02 0.26 -0.75 4.35 3.93 1oqbB1 LEU 278 HB2 0.00 0.02 0.11 -0.04 1.64 1.73 1oqbB1 LEU 278 HB3 0.15 0.26 -0.09 -0.04 1.64 1.91 1oqbB1 LEU 278 HG 0.10 0.04 -0.23 -0.04 1.64 1.51 1oqbB1 LEU 278 HD13 -0.58 -0.03 0.01 -0.04 0.93 0.29 1oqbB1 LEU 278 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.68 1oqbB1 PHE 279 H 0.27 0.29 -0.14 -0.55 8.34 8.21 1oqbB1 PHE 279 HA 0.35 0.05 0.40 -0.75 4.62 4.67 1oqbB1 PHE 279 HB2 0.19 0.21 0.15 -0.04 3.15 3.66 1oqbB1 PHE 279 HB3 0.14 0.00 0.14 -0.04 3.06 3.30 1oqbB1 PHE 279 HD2 0.25 0.06 -0.13 -0.04 7.28 7.42 1oqbB1 PHE 279 HE2 0.27 0.01 -0.12 -0.04 7.38 7.50 1oqbB1 PHE 279 HZ 0.25 -0.01 -0.07 -0.04 7.32 7.45 1oqbB1 ASP 280 H 0.15 0.15 -0.17 -0.55 8.40 7.98 1oqbB1 ASP 280 HA 0.02 0.04 0.30 -0.75 4.63 4.24 1oqbB1 ASP 280 HB2 -0.20 0.12 0.11 -0.04 2.71 2.69 1oqbB1 ASP 280 HB3 -0.03 0.01 -0.02 -0.04 2.70 2.61 1oqbB1 HIS 281 H -0.01 0.36 -0.46 -0.55 8.41 7.75 1oqbB1 HIS 281 HA 0.08 0.04 0.37 -0.75 4.63 4.38 1oqbB1 HIS 281 HB2 0.08 0.04 0.09 -0.04 3.26 3.42 1oqbB1 HIS 281 HB3 0.10 0.01 -0.03 -0.04 3.20 3.24 1oqbB1 HIS 281 HD2 0.01 -0.01 -0.12 -0.04 6.97 6.80 1oqbB1 HIS 281 HE1 -0.07 -0.07 -0.06 -0.04 7.75 7.50 1oqbB1 PHE 282 H 0.37 0.64 0.04 -0.55 8.34 8.84 1oqbB1 PHE 282 HA 0.08 0.00 0.46 -0.75 4.62 4.41 1oqbB1 PHE 282 HB2 0.32 -0.05 0.08 -0.04 3.15 3.46 1oqbB1 PHE 282 HB3 0.11 0.17 0.22 -0.04 3.06 3.52 1oqbB1 PHE 282 HD2 0.00 0.02 -0.08 -0.04 7.28 7.18 1oqbB1 PHE 282 HE2 0.06 0.06 0.01 -0.04 7.38 7.47 1oqbB1 PHE 282 HZ 0.01 0.03 -0.17 -0.04 7.32 7.16 1oqbB1 SER 283 H -0.22 0.71 -0.12 -0.55 8.46 8.28 1oqbB1 SER 283 HA -0.64 -0.00 0.36 -0.75 4.49 3.45 1oqbB1 SER 283 HB2 -0.23 0.12 0.06 -0.04 3.95 3.86 1oqbB1 SER 283 HB3 -0.22 -0.04 0.00 -0.04 3.93 3.63 1oqbB1 ALA 284 H -0.04 0.41 -0.33 -0.55 8.40 7.90 1oqbB1 ALA 284 HA -0.04 0.01 0.42 -0.75 4.34 3.97 1oqbB1 ALA 284 HB3 0.06 0.04 0.14 -0.04 1.41 1.60 1oqbB1 VAL 285 H -0.01 0.45 -0.12 -0.55 8.24 8.01 1oqbB1 VAL 285 HA -0.00 0.10 0.50 -0.75 4.13 3.97 1oqbB1 VAL 285 HB -0.06 0.04 0.16 -0.04 2.12 2.22 1oqbB1 VAL 285 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.84 1oqbB1 VAL 285 HG23 0.04 0.13 0.08 -0.04 0.95 1.15 1oqbB1 ALA 286 H -0.25 0.58 -0.05 -0.55 8.40 8.13 1oqbB1 ALA 286 HA -0.13 -0.04 0.40 -0.75 4.34 3.81 1oqbB1 ALA 286 HB3 -0.36 0.03 0.10 -0.04 1.41 1.14 1oqbB1 GLN 287 H -0.12 0.60 -0.20 -0.55 8.47 8.20 1oqbB1 GLN 287 HA -0.07 -0.04 0.43 -0.75 4.36 3.92 1oqbB1 GLN 287 HB2 -0.09 -0.06 0.17 -0.04 2.15 2.13 1oqbB1 GLN 287 HB3 -0.07 0.13 0.21 -0.04 2.02 2.25 1oqbB1 GLN 287 HG2 -0.04 0.03 -0.06 -0.04 2.40 2.30 1oqbB1 GLN 287 HG3 -0.04 0.03 -0.25 -0.04 2.39 2.09 1oqbB1 GLN 287 HE21 -0.04 0.02 0.07 -0.04 6.97 6.98 1oqbB1 GLN 287 HE22 -0.03 0.06 -0.01 -0.04 7.69 7.66 1oqbB1 ARG 288 H -0.04 0.52 -0.08 -0.55 8.46 8.32 1oqbB1 ARG 288 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1oqbB1 ARG 288 HB2 -0.00 0.07 0.14 -0.04 1.90 2.07 1oqbB1 ARG 288 HB3 0.00 0.01 0.10 -0.04 1.80 1.87 1oqbB1 ARG 288 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.59 1oqbB1 ARG 288 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 1oqbB1 ARG 288 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 1oqbB1 ARG 288 HD3 0.02 0.06 -0.22 -0.04 3.22 3.04 1oqbB1 LEU 289 H -0.02 0.50 -0.18 -0.55 8.37 8.12 1oqbB1 LEU 289 HA 0.02 0.11 0.49 -0.75 4.35 4.21 1oqbB1 LEU 289 HB2 -0.02 -0.01 0.02 -0.04 1.64 1.59 1oqbB1 LEU 289 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 1oqbB1 LEU 289 HG 0.01 0.11 -0.05 -0.04 1.64 1.67 1oqbB1 LEU 289 HD13 0.04 -0.06 -0.24 -0.04 0.93 0.62 1oqbB1 LEU 289 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.86 1oqbB1 GLY 290 H -0.03 0.31 -0.52 -0.55 8.43 7.65 1oqbB1 GLY 290 HA2 -0.03 -0.01 0.22 -0.51 4.01 3.68 1oqbB1 GLY 290 HA3 -0.02 0.09 0.43 -0.51 4.01 4.00 1oqbB1 VAL 291 H -0.03 0.32 -0.14 -0.55 8.24 7.84 1oqbB1 VAL 291 HA -0.03 0.09 0.41 -0.75 4.13 3.85 1oqbB1 VAL 291 HB -0.07 0.00 0.12 -0.04 2.12 2.14 1oqbB1 VAL 291 HG13 -0.07 0.02 -0.14 -0.04 0.97 0.74 1oqbB1 VAL 291 HG23 -0.07 -0.00 -0.14 -0.04 0.95 0.69 1oqbB1 TYR 292 H 0.01 0.31 -0.22 -0.55 8.29 7.83 1oqbB1 TYR 292 HA -0.03 0.07 0.39 -0.75 4.56 4.24 1oqbB1 TYR 292 HB2 -0.05 0.10 -0.05 -0.04 3.06 3.01 1oqbB1 TYR 292 HB3 -0.08 -0.06 -0.01 -0.04 2.98 2.80 1oqbB1 TYR 292 HD2 0.02 0.01 -0.03 -0.04 7.15 7.10 1oqbB1 TYR 292 HE2 0.16 -0.01 -0.10 -0.04 6.85 6.86 1oqbB1 THR 293 H -0.24 0.11 0.05 -0.55 8.28 7.65 1oqbB1 THR 293 HA -0.19 0.29 0.90 -0.75 4.39 4.63 1oqbB1 THR 293 HB -0.09 0.03 0.18 -0.04 4.32 4.40 1oqbB1 THR 293 HG23 -0.06 0.08 -0.11 -0.04 1.22 1.09 1oqbB1 ALA 294 H -0.12 0.26 0.17 -0.55 8.40 8.16 1oqbB1 ALA 294 HA -0.10 0.08 0.53 -0.75 4.34 4.10 1oqbB1 ALA 294 HB3 -0.05 0.07 0.14 -0.04 1.41 1.52 1oqbB1 LYS 295 H -0.06 0.09 -0.18 -0.55 8.42 7.72 1oqbB1 LYS 295 HA 0.01 0.13 0.32 -0.75 4.32 4.03 1oqbB1 LYS 295 HB2 -0.02 0.06 0.09 -0.04 1.87 1.95 1oqbB1 LYS 295 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.69 1oqbB1 LYS 295 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 1oqbB1 LYS 295 HG3 -0.00 0.05 0.01 -0.04 1.46 1.48 1oqbB1 LYS 295 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 1oqbB1 LYS 295 HD3 0.00 -0.04 -0.23 -0.04 1.68 1.37 1oqbB1 LYS 295 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1oqbB1 LYS 295 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1oqbB1 ASP 296 H -0.09 0.03 -0.28 -0.55 8.40 7.52 1oqbB1 ASP 296 HA 0.01 0.06 0.43 -0.75 4.63 4.38 1oqbB1 ASP 296 HB2 -0.25 0.10 0.15 -0.04 2.71 2.68 1oqbB1 ASP 296 HB3 0.11 0.05 -0.00 -0.04 2.70 2.82 1oqbB1 TYR 297 H -0.02 0.46 -0.11 -0.55 8.29 8.07 1oqbB1 TYR 297 HA 0.31 -0.02 0.28 -0.75 4.56 4.38 1oqbB1 TYR 297 HB2 0.07 -0.01 0.09 -0.04 3.06 3.16 1oqbB1 TYR 297 HB3 0.05 0.18 0.13 -0.04 2.98 3.30 1oqbB1 TYR 297 HD2 0.31 0.02 -0.16 -0.04 7.15 7.28 1oqbB1 TYR 297 HE2 0.00 0.07 0.01 -0.04 6.85 6.89 1oqbB1 ALA 298 H 0.19 0.39 -0.48 -0.55 8.40 7.96 1oqbB1 ALA 298 HA 0.19 0.02 0.52 -0.75 4.34 4.31 1oqbB1 ALA 298 HB3 0.10 0.05 0.03 -0.04 1.41 1.55 1oqbB1 ASP 299 H 0.05 0.48 0.05 -0.55 8.40 8.43 1oqbB1 ASP 299 HA 0.04 -0.04 0.31 -0.75 4.63 4.18 1oqbB1 ASP 299 HB2 0.01 0.10 0.21 -0.04 2.71 2.99 1oqbB1 ASP 299 HB3 -0.00 -0.05 0.04 -0.04 2.70 2.65 1oqbB1 ILE 300 H -0.04 0.45 -0.58 -0.55 8.25 7.53 1oqbB1 ILE 300 HA -0.14 0.03 0.44 -0.75 4.18 3.76 1oqbB1 ILE 300 HB -0.84 0.13 0.13 -0.04 1.89 1.26 1oqbB1 ILE 300 HG12 -0.10 0.10 -0.10 -0.04 1.49 1.34 1oqbB1 ILE 300 HG13 -0.18 -0.05 -0.15 -0.04 1.21 0.79 1oqbB1 ILE 300 HG23 -0.90 -0.01 -0.07 -0.04 0.93 -0.09 1oqbB1 ILE 300 HD13 -0.15 -0.01 -0.20 -0.04 0.88 0.48 1oqbB1 LEU 301 H 0.10 0.43 0.09 -0.55 8.37 8.44 1oqbB1 LEU 301 HA 0.28 0.01 0.45 -0.75 4.35 4.33 1oqbB1 LEU 301 HB2 0.44 -0.02 0.13 -0.04 1.64 2.15 1oqbB1 LEU 301 HB3 0.56 0.01 0.14 -0.04 1.64 2.31 1oqbB1 LEU 301 HG 0.13 0.05 -0.00 -0.04 1.64 1.78 1oqbB1 LEU 301 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1oqbB1 LEU 301 HD23 0.15 0.05 0.11 -0.04 0.89 1.16 1oqbB1 GLU 302 H 0.09 0.58 -0.21 -0.55 8.60 8.52 1oqbB1 GLU 302 HA 0.07 0.07 0.57 -0.75 4.29 4.25 1oqbB1 GLU 302 HB2 0.05 -0.01 0.04 -0.04 2.09 2.13 1oqbB1 GLU 302 HB3 0.07 0.10 0.02 -0.04 1.99 2.13 1oqbB1 GLU 302 HG2 0.07 0.04 -0.12 -0.04 2.34 2.29 1oqbB1 GLU 302 HG3 0.05 -0.06 -0.37 -0.04 2.34 1.93 1oqbB1 PHE 303 H 0.15 0.59 -0.07 -0.55 8.34 8.47 1oqbB1 PHE 303 HA -0.08 -0.01 0.56 -0.75 4.62 4.33 1oqbB1 PHE 303 HB2 -0.08 0.04 0.20 -0.04 3.15 3.27 1oqbB1 PHE 303 HB3 -0.14 0.23 0.29 -0.04 3.06 3.40 1oqbB1 PHE 303 HD2 -0.17 0.02 -0.02 -0.04 7.28 7.07 1oqbB1 PHE 303 HE2 -0.16 -0.00 -0.03 -0.04 7.38 7.14 1oqbB1 PHE 303 HZ -0.15 0.00 -0.02 -0.04 7.32 7.11 1oqbB1 LEU 304 H 0.03 0.55 -0.16 -0.55 8.37 8.24 1oqbB1 LEU 304 HA -0.78 0.00 0.40 -0.75 4.35 3.22 1oqbB1 LEU 304 HB2 0.16 0.02 0.17 -0.04 1.64 1.95 1oqbB1 LEU 304 HB3 -0.42 -0.05 -0.01 -0.04 1.64 1.12 1oqbB1 LEU 304 HG -0.10 0.16 -0.05 -0.04 1.64 1.61 1oqbB1 LEU 304 HD13 0.18 -0.02 -0.14 -0.04 0.93 0.91 1oqbB1 LEU 304 HD23 -0.99 -0.01 -0.06 -0.04 0.89 -0.21 1oqbB1 VAL 305 H 0.12 0.80 -0.03 -0.55 8.24 8.58 1oqbB1 VAL 305 HA 0.32 -0.02 0.49 -0.75 4.13 4.17 1oqbB1 VAL 305 HB 0.09 0.08 0.18 -0.04 2.12 2.44 1oqbB1 VAL 305 HG13 0.09 -0.04 -0.06 -0.04 0.97 0.93 1oqbB1 VAL 305 HG23 0.27 0.12 0.02 -0.04 0.95 1.32 1oqbB1 GLY 306 H -0.09 0.57 -0.30 -0.55 8.43 8.06 1oqbB1 GLY 306 HA2 -0.08 -0.03 0.55 -0.51 4.01 3.95 1oqbB1 GLY 306 HA3 -0.15 0.08 0.34 -0.51 4.01 3.77 1oqbB1 ARG 307 H -0.55 0.94 0.12 -0.55 8.46 8.43 1oqbB1 ARG 307 HA -0.39 0.01 0.37 -0.75 4.34 3.57 1oqbB1 ARG 307 HB2 -1.09 0.21 0.15 -0.04 1.90 1.12 1oqbB1 ARG 307 HB3 -1.03 -0.00 0.01 -0.04 1.80 0.73 1oqbB1 ARG 307 HG2 -0.71 -0.02 0.03 -0.04 1.67 0.93 1oqbB1 ARG 307 HG3 -0.60 -0.03 -0.02 -0.04 1.67 0.97 1oqbB1 ARG 307 HD2 -0.25 0.03 0.02 -0.04 3.22 2.98 1oqbB1 ARG 307 HD3 -0.20 -0.02 0.03 -0.04 3.22 2.98 1oqbB1 TRP 308 H -0.23 0.54 -0.24 -0.55 7.97 7.49 1oqbB1 TRP 308 HA -0.21 0.12 0.56 -0.75 4.62 4.33 1oqbB1 TRP 308 HB2 -0.32 0.11 0.09 -0.04 3.23 3.06 1oqbB1 TRP 308 HB3 -0.96 -0.06 0.10 -0.04 3.23 2.27 1oqbB1 TRP 308 HD1 -0.04 0.05 -0.09 -0.04 7.22 7.10 1oqbB1 TRP 308 HE1 0.06 0.17 0.08 -0.04 10.20 10.47 1oqbB1 TRP 308 HE3 -0.40 0.03 -0.11 -0.04 7.59 7.08 1oqbB1 TRP 308 HZ2 0.05 -0.02 0.00 -0.04 7.44 7.43 1oqbB1 TRP 308 HZ3 -1.03 -0.02 -0.04 -0.04 7.13 6.00 1oqbB1 TRP 308 HH2 -0.06 0.00 0.02 -0.04 7.19 7.11 1oqbB1 LYS 309 H -0.07 0.42 -0.78 -0.55 8.42 7.43 1oqbB1 LYS 309 HA -0.04 0.07 0.32 -0.75 4.32 3.92 1oqbB1 LYS 309 HB2 -0.04 0.05 -0.26 -0.04 1.87 1.59 1oqbB1 LYS 309 HB3 -0.03 -0.12 0.17 -0.04 1.79 1.77 1oqbB1 LYS 309 HG2 -0.03 -0.08 0.05 -0.04 1.46 1.36 1oqbB1 LYS 309 HG3 -0.05 0.22 0.05 -0.04 1.46 1.63 1oqbB1 LYS 309 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.58 1oqbB1 LYS 309 HD3 -0.02 -0.06 -0.00 -0.04 1.68 1.56 1oqbB1 LYS 309 HE2 -0.04 0.12 0.01 -0.04 2.99 3.04 1oqbB1 LYS 309 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 1oqbB1 VAL 310 H -0.01 0.45 -0.20 -0.55 8.24 7.94 1oqbB1 VAL 310 HA -0.09 0.09 0.31 -0.75 4.13 3.69 1oqbB1 VAL 310 HB 0.12 0.00 0.09 -0.04 2.12 2.29 1oqbB1 VAL 310 HG13 0.18 -0.01 -0.03 -0.04 0.97 1.06 1oqbB1 VAL 310 HG23 0.13 0.01 -0.02 -0.04 0.95 1.03 1oqbB1 ASP 311 H 0.02 0.16 -0.13 -0.55 8.40 7.90 1oqbB1 ASP 311 HA 0.03 0.04 0.37 -0.75 4.63 4.32 1oqbB1 ASP 311 HB2 0.01 0.01 -0.03 -0.04 2.71 2.65 1oqbB1 ASP 311 HB3 0.02 -0.00 0.06 -0.04 2.70 2.73 1oqbB1 LYS 312 H -0.01 0.27 -0.52 -0.55 8.42 7.61 1oqbB1 LYS 312 HA 0.01 0.04 0.39 -0.75 4.32 4.01 1oqbB1 LYS 312 HB2 -0.01 0.06 0.10 -0.04 1.87 1.97 1oqbB1 LYS 312 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 1oqbB1 LYS 312 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 1oqbB1 LYS 312 HG3 -0.00 -0.01 -0.03 -0.04 1.46 1.37 1oqbB1 LYS 312 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 1oqbB1 LYS 312 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1oqbB1 LYS 312 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1oqbB1 LYS 312 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.92 1oqbB1 LEU 313 H 0.01 0.33 -0.33 -0.55 8.37 7.83 1oqbB1 LEU 313 HA 0.02 0.02 0.52 -0.75 4.35 4.16 1oqbB1 LEU 313 HB2 0.05 0.13 0.10 -0.04 1.64 1.88 1oqbB1 LEU 313 HB3 0.06 -0.07 -0.02 -0.04 1.64 1.57 1oqbB1 LEU 313 HG -0.02 0.11 0.02 -0.04 1.64 1.72 1oqbB1 LEU 313 HD13 0.06 -0.00 0.07 -0.04 0.93 1.02 1oqbB1 LEU 313 HD23 0.11 -0.02 0.03 -0.04 0.89 0.97 1oqbB1 THR 314 H 0.03 0.26 0.21 -0.55 8.28 8.23 1oqbB1 THR 314 HA 0.03 0.10 0.39 -0.75 4.39 4.15 1oqbB1 THR 314 HB 0.02 -0.13 0.10 -0.04 4.32 4.27 1oqbB1 THR 314 HG23 0.02 0.05 0.05 -0.04 1.22 1.30 1oqbB1 GLY 315 H 0.02 0.10 0.10 -0.55 8.43 8.10 1oqbB1 GLY 315 HA2 0.01 -0.01 0.39 -0.51 4.01 3.90 1oqbB1 GLY 315 HA3 0.01 0.06 0.47 -0.51 4.01 4.05 1oqbB1 LEU 316 H 0.02 0.12 0.03 -0.55 8.37 7.99 1oqbB1 LEU 316 HA 0.02 0.20 0.66 -0.75 4.35 4.48 1oqbB1 LEU 316 HB2 0.03 -0.03 -0.12 -0.04 1.64 1.48 1oqbB1 LEU 316 HB3 0.03 -0.13 0.10 -0.04 1.64 1.60 1oqbB1 LEU 316 HG 0.04 -0.09 -0.69 -0.04 1.64 0.86 1oqbB1 LEU 316 HD13 0.06 0.02 -0.28 -0.04 0.93 0.68 1oqbB1 LEU 316 HD23 0.07 0.07 -0.17 -0.04 0.89 0.82 1oqbB1 SER 317 H 0.01 0.08 0.14 -0.55 8.46 8.15 1oqbB1 SER 317 HA 0.00 0.23 0.72 -0.75 4.49 4.69 1oqbB1 SER 317 HB2 -0.01 0.07 0.16 -0.04 3.95 4.13 1oqbB1 SER 317 HB3 -0.01 0.08 0.13 -0.04 3.93 4.09 1oqbB1 ALA 318 H -0.00 0.22 0.16 -0.55 8.40 8.23 1oqbB1 ALA 318 HA 0.00 0.11 0.40 -0.75 4.34 4.10 1oqbB1 ALA 318 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1oqbB1 GLU 319 H -0.01 0.05 -0.25 -0.55 8.60 7.85 1oqbB1 GLU 319 HA -0.01 0.11 0.39 -0.75 4.29 4.03 1oqbB1 GLU 319 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 1oqbB1 GLU 319 HB3 -0.02 0.01 -0.06 -0.04 1.99 1.88 1oqbB1 GLU 319 HG2 -0.03 0.04 -0.01 -0.04 2.34 2.30 1oqbB1 GLU 319 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.28 1oqbB1 GLY 320 H 0.01 0.15 -0.28 -0.55 8.43 7.76 1oqbB1 GLY 320 HA2 0.03 0.05 0.37 -0.51 4.01 3.95 1oqbB1 GLY 320 HA3 0.03 -0.03 0.27 -0.51 4.01 3.77 1oqbB1 GLN 321 H 0.02 0.40 -0.18 -0.55 8.47 8.17 1oqbB1 GLN 321 HA 0.04 0.06 0.36 -0.75 4.36 4.06 1oqbB1 GLN 321 HB2 0.02 0.21 0.12 -0.04 2.15 2.45 1oqbB1 GLN 321 HB3 0.02 0.02 -0.04 -0.04 2.02 1.97 1oqbB1 GLN 321 HG2 0.02 0.01 -0.01 -0.04 2.40 2.37 1oqbB1 GLN 321 HG3 0.02 0.02 0.00 -0.04 2.39 2.40 1oqbB1 GLN 321 HE21 0.01 0.08 -0.18 -0.04 6.97 6.84 1oqbB1 GLN 321 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 1oqbB1 LYS 322 H 0.02 0.27 -0.16 -0.55 8.42 8.00 1oqbB1 LYS 322 HA 0.04 0.04 0.33 -0.75 4.32 3.97 1oqbB1 LYS 322 HB2 0.01 -0.00 0.07 -0.04 1.87 1.91 1oqbB1 LYS 322 HB3 0.00 0.06 0.09 -0.04 1.79 1.91 1oqbB1 LYS 322 HG2 -0.02 0.03 -0.25 -0.04 1.46 1.18 1oqbB1 LYS 322 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.42 1oqbB1 LYS 322 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1oqbB1 LYS 322 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.58 1oqbB1 LYS 322 HE2 -0.08 0.01 -0.05 -0.04 2.99 2.83 1oqbB1 LYS 322 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.85 1oqbB1 ALA 323 H 0.03 0.36 -0.26 -0.55 8.40 7.99 1oqbB1 ALA 323 HA 0.07 0.01 0.38 -0.75 4.34 4.04 1oqbB1 ALA 323 HB3 0.05 0.04 -0.02 -0.04 1.41 1.44 1oqbB1 GLN 324 H 0.08 0.60 -0.14 -0.55 8.47 8.46 1oqbB1 GLN 324 HA 0.12 0.02 0.41 -0.75 4.36 4.15 1oqbB1 GLN 324 HB2 0.10 -0.03 0.05 -0.04 2.15 2.22 1oqbB1 GLN 324 HB3 0.07 0.12 0.17 -0.04 2.02 2.33 1oqbB1 GLN 324 HG2 0.06 -0.06 -0.33 -0.04 2.40 2.03 1oqbB1 GLN 324 HG3 0.08 0.01 -0.10 -0.04 2.39 2.34 1oqbB1 GLN 324 HE21 0.04 0.28 0.01 -0.04 6.97 7.26 1oqbB1 GLN 324 HE22 0.04 0.02 0.06 -0.04 7.69 7.77 1oqbB1 ASP 325 H 0.07 0.53 -0.04 -0.55 8.40 8.41 1oqbB1 ASP 325 HA 0.04 0.03 0.34 -0.75 4.63 4.29 1oqbB1 ASP 325 HB2 0.04 0.05 0.09 -0.04 2.71 2.86 1oqbB1 ASP 325 HB3 0.06 0.04 0.07 -0.04 2.70 2.83 1oqbB1 TYR 326 H 0.16 0.63 -0.16 -0.55 8.29 8.37 1oqbB1 TYR 326 HA -0.00 0.00 0.41 -0.75 4.56 4.22 1oqbB1 TYR 326 HB2 -0.01 -0.02 0.08 -0.04 3.06 3.07 1oqbB1 TYR 326 HB3 -0.02 0.09 0.15 -0.04 2.98 3.16 1oqbB1 TYR 326 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.03 1oqbB1 TYR 326 HE2 -0.03 -0.00 -0.05 -0.04 6.85 6.73 1oqbB1 VAL 327 H 0.08 0.47 -0.20 -0.55 8.24 8.04 1oqbB1 VAL 327 HA -0.32 0.00 0.35 -0.75 4.13 3.41 1oqbB1 VAL 327 HB -0.01 0.26 0.20 -0.04 2.12 2.54 1oqbB1 VAL 327 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 1oqbB1 VAL 327 HG23 -0.41 -0.05 -0.10 -0.04 0.95 0.35 1oqbB1 CYS 328 H -0.01 0.54 -0.14 -0.55 8.50 8.35 1oqbB1 CYS 328 HA 0.01 0.04 0.59 -0.75 4.58 4.47 1oqbB1 CYS 328 HB2 0.02 0.05 0.10 -0.04 2.97 3.09 1oqbB1 CYS 328 HB3 0.01 -0.06 -0.00 -0.04 2.97 2.88 1oqbB1 ARG 329 H -0.06 0.50 -0.19 -0.55 8.46 8.16 1oqbB1 ARG 329 HA -0.02 0.09 0.59 -0.75 4.34 4.24 1oqbB1 ARG 329 HB2 -0.02 0.26 0.14 -0.04 1.90 2.25 1oqbB1 ARG 329 HB3 -0.02 -0.09 0.09 -0.04 1.80 1.74 1oqbB1 ARG 329 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 1oqbB1 ARG 329 HG3 -0.00 -0.01 -0.09 -0.04 1.67 1.53 1oqbB1 ARG 329 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.14 1oqbB1 ARG 329 HD3 0.02 0.11 0.00 -0.04 3.22 3.31 1oqbB1 LEU 330 H -0.18 0.27 -0.35 -0.55 8.37 7.56 1oqbB1 LEU 330 HA -0.16 -0.02 0.48 -0.75 4.35 3.89 1oqbB1 LEU 330 HB2 -0.59 0.24 0.10 -0.04 1.64 1.35 1oqbB1 LEU 330 HB3 -0.21 0.08 0.06 -0.04 1.64 1.53 1oqbB1 LEU 330 HG -0.07 -0.07 -0.13 -0.04 1.64 1.32 1oqbB1 LEU 330 HD13 -0.21 -0.02 -0.00 -0.04 0.93 0.66 1oqbB1 LEU 330 HD23 -0.32 0.02 -0.08 -0.04 0.89 0.46 1oqbB1 PRO 331 HA 0.05 -0.00 0.37 -0.51 4.44 4.34 1oqbB1 PRO 331 HB2 0.02 0.07 0.00 -0.04 2.28 2.33 1oqbB1 PRO 331 HB3 0.05 -0.02 -0.01 -0.04 2.02 2.00 1oqbB1 PRO 331 HG2 0.03 0.07 0.01 -0.04 2.03 2.09 1oqbB1 PRO 331 HG3 0.04 -0.02 -0.01 -0.04 2.03 2.00 1oqbB1 PRO 331 HD2 -0.03 0.31 -0.18 -0.04 3.68 3.74 1oqbB1 PRO 331 HD3 -0.07 0.18 0.01 -0.04 3.65 3.73 1oqbB1 PRO 332 HA 0.01 0.03 0.50 -0.51 4.44 4.48 1oqbB1 PRO 332 HB2 0.00 0.07 0.04 -0.04 2.28 2.35 1oqbB1 PRO 332 HB3 0.01 -0.00 0.06 -0.04 2.02 2.04 1oqbB1 PRO 332 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 1oqbB1 PRO 332 HG3 0.01 0.01 0.03 -0.04 2.03 2.03 1oqbB1 PRO 332 HD2 -0.01 0.25 -0.30 -0.04 3.68 3.58 1oqbB1 PRO 332 HD3 0.01 0.13 0.02 -0.04 3.65 3.76 1oqbB1 ARG 333 H -0.01 0.38 -0.19 -0.55 8.46 8.09 1oqbB1 ARG 333 HA 0.01 -0.03 0.42 -0.75 4.34 3.98 1oqbB1 ARG 333 HB2 -0.00 0.05 0.13 -0.04 1.90 2.04 1oqbB1 ARG 333 HB3 -0.01 0.11 0.15 -0.04 1.80 2.01 1oqbB1 ARG 333 HG2 0.01 -0.05 -0.09 -0.04 1.67 1.50 1oqbB1 ARG 333 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 1oqbB1 ARG 333 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1oqbB1 ARG 333 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 1oqbB1 ILE 334 H 0.01 0.72 0.04 -0.55 8.25 8.47 1oqbB1 ILE 334 HA 0.03 -0.03 0.36 -0.75 4.18 3.78 1oqbB1 ILE 334 HB 0.07 0.08 0.06 -0.04 1.89 2.06 1oqbB1 ILE 334 HG12 0.03 -0.00 0.02 -0.04 1.49 1.50 1oqbB1 ILE 334 HG13 0.11 -0.01 -0.08 -0.04 1.21 1.18 1oqbB1 ILE 334 HG23 0.15 -0.02 -0.18 -0.04 0.93 0.84 1oqbB1 ILE 334 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.87 1oqbB1 ARG 335 H 0.03 0.55 -0.43 -0.55 8.46 8.06 1oqbB1 ARG 335 HA 0.03 -0.04 0.36 -0.75 4.34 3.94 1oqbB1 ARG 335 HB2 0.03 0.14 0.12 -0.04 1.90 2.15 1oqbB1 ARG 335 HB3 0.02 0.11 0.18 -0.04 1.80 2.06 1oqbB1 ARG 335 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.57 1oqbB1 ARG 335 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.53 1oqbB1 ARG 335 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 1oqbB1 ARG 335 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.19 1oqbB1 ARG 336 H 0.01 0.59 0.07 -0.55 8.46 8.58 1oqbB1 ARG 336 HA 0.01 0.01 0.44 -0.75 4.34 4.04 1oqbB1 ARG 336 HB2 0.01 -0.03 0.19 -0.04 1.90 2.03 1oqbB1 ARG 336 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 1oqbB1 ARG 336 HG2 0.01 0.27 0.09 -0.04 1.67 2.00 1oqbB1 ARG 336 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 1oqbB1 ARG 336 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1oqbB1 ARG 336 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 1oqbB1 LEU 337 H 0.01 0.39 0.07 -0.55 8.37 8.30 1oqbB1 LEU 337 HA 0.01 -0.05 0.36 -0.75 4.35 3.91 1oqbB1 LEU 337 HB2 0.01 0.27 0.06 -0.04 1.64 1.94 1oqbB1 LEU 337 HB3 0.01 0.03 -0.07 -0.04 1.64 1.56 1oqbB1 LEU 337 HG 0.01 -0.03 0.01 -0.04 1.64 1.58 1oqbB1 LEU 337 HD13 0.01 -0.02 0.02 -0.04 0.93 0.91 1oqbB1 LEU 337 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1oqbB1 GLU 338 H 0.01 0.45 -0.62 -0.55 8.60 7.89 1oqbB1 GLU 338 HA -0.01 0.10 0.81 -0.75 4.29 4.44 1oqbB1 GLU 338 HB2 -0.00 0.19 0.05 -0.04 2.09 2.28 1oqbB1 GLU 338 HB3 -0.02 -0.18 0.16 -0.04 1.99 1.91 1oqbB1 GLU 338 HG2 -0.01 -0.08 -0.27 -0.04 2.34 1.94 1oqbB1 GLU 338 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.29 1oqbB1 GLU 339 H 0.00 0.70 -0.03 -0.55 8.60 8.72 1oqbB1 GLU 339 HA -0.01 0.08 0.94 -0.75 4.29 4.55 1oqbB1 GLU 339 HB2 -0.00 -0.10 0.21 -0.04 2.09 2.16 1oqbB1 GLU 339 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 1oqbB1 GLU 339 HG2 0.00 -0.12 -0.02 -0.04 2.34 2.17 1oqbB1 GLU 339 HG3 0.00 0.28 0.29 -0.04 2.34 2.88 1oqbB1 ARG 340 H -0.00 0.27 -0.19 -0.55 8.46 7.99 1oqbB1 ARG 340 HA -0.00 0.21 0.79 -0.75 4.34 4.59 1oqbB1 ARG 340 HB2 0.00 -0.12 0.24 -0.04 1.90 1.98 1oqbB1 ARG 340 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 1oqbB1 ARG 340 HG2 -0.00 0.08 0.08 -0.04 1.67 1.79 1oqbB1 ARG 340 HG3 0.00 -0.05 0.10 -0.04 1.67 1.68 1oqbB1 ARG 340 HD2 0.00 0.43 -0.11 -0.04 3.22 3.49 1oqbB1 ARG 340 HD3 0.00 -0.07 -0.05 -0.04 3.22 3.06 1oqbB1 ALA 341 H -0.01 0.32 -0.64 -0.55 8.40 7.52 1oqbB1 ALA 341 HA -0.00 -0.02 0.57 -0.75 4.34 4.14 1oqbB1 ALA 341 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1oqbB1 GLN 342 H -0.00 0.25 0.16 -0.55 8.47 8.34 1oqbB1 GLN 342 HA 0.00 0.27 0.78 -0.75 4.36 4.65 1oqbB1 GLN 342 HB2 0.00 -0.02 0.10 -0.04 2.15 2.19 1oqbB1 GLN 342 HB3 0.00 0.03 -0.05 -0.04 2.02 1.95 1oqbB1 GLN 342 HG2 0.00 -0.10 -0.59 -0.04 2.40 1.68 1oqbB1 GLN 342 HG3 0.00 0.02 -0.09 -0.04 2.39 2.28 1oqbB1 GLN 342 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1oqbB1 GLN 342 HE22 -0.00 0.25 -0.09 -0.04 7.69 7.80 1oqbB1 GLY 343 H 0.00 0.19 0.16 -0.55 8.43 8.24 1oqbB1 GLY 343 HA2 0.00 0.11 0.54 -0.51 4.01 4.16 1oqbB1 GLY 343 HA3 0.00 0.07 0.32 -0.51 4.01 3.90 1oqbB1 ARG 344 H 0.00 -0.07 -0.26 -0.55 8.46 7.57 1oqbB1 ARG 344 HA 0.01 0.30 0.81 -0.75 4.34 4.71 1oqbB1 ARG 344 HB2 0.01 0.05 0.04 -0.04 1.90 1.96 1oqbB1 ARG 344 HB3 0.01 0.00 -0.10 -0.04 1.80 1.67 1oqbB1 ARG 344 HG2 0.00 0.03 -0.03 -0.04 1.67 1.63 1oqbB1 ARG 344 HG3 -0.00 -0.14 -0.00 -0.04 1.67 1.48 1oqbB1 ARG 344 HD2 -0.01 -0.01 -0.09 -0.04 3.22 3.07 1oqbB1 ARG 344 HD3 -0.00 0.08 -0.47 -0.04 3.22 2.78 1oqbB1 ALA 345 H 0.00 -0.02 -0.53 -0.55 8.40 7.31 1oqbB1 ALA 345 HA 0.00 0.24 0.71 -0.75 4.34 4.54 1oqbB1 ALA 345 HB3 -0.00 0.13 0.11 -0.04 1.41 1.61 1oqbB1 LYS 346 H 0.00 -0.02 -0.79 -0.55 8.42 7.06 1oqbB1 LYS 346 HA 0.00 0.13 0.36 -0.75 4.32 4.07 1oqbB1 LYS 346 HB2 0.00 0.06 -0.02 -0.04 1.87 1.86 1oqbB1 LYS 346 HB3 0.00 -0.03 0.05 -0.04 1.79 1.78 1oqbB1 LYS 346 HG2 0.00 -0.07 0.05 -0.04 1.46 1.41 1oqbB1 LYS 346 HG3 0.00 0.20 0.29 -0.04 1.46 1.92 1oqbB1 LYS 346 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.55 1oqbB1 LYS 346 HD3 0.00 -0.07 -0.00 -0.04 1.68 1.57 1oqbB1 LYS 346 HE2 0.00 -0.08 0.04 -0.04 2.99 2.90 1oqbB1 LYS 346 HE3 0.00 0.47 0.07 -0.04 2.99 3.50 1oqbB1 GLU 347 H 0.00 0.19 -0.02 -0.55 8.60 8.23 1oqbB1 GLU 347 HA 0.00 0.16 0.45 -0.75 4.29 4.16 1oqbB1 GLU 347 HB2 0.00 0.04 0.24 -0.04 2.09 2.33 1oqbB1 GLU 347 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 1oqbB1 GLU 347 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 1oqbB1 GLU 347 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 1oqbB1 ALA 348 H 0.01 0.27 -0.54 -0.55 8.40 7.59 1oqbB1 ALA 348 HA 0.01 0.07 0.77 -0.75 4.34 4.43 1oqbB1 ALA 348 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 1oqbB1 PRO 349 HA -0.01 0.05 0.47 -0.51 4.44 4.45 1oqbB1 PRO 349 HB2 -0.04 0.12 -0.02 -0.04 2.28 2.30 1oqbB1 PRO 349 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 1oqbB1 PRO 349 HG2 -0.04 -0.02 -0.02 -0.04 2.03 1.91 1oqbB1 PRO 349 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 1oqbB1 PRO 349 HD2 0.00 0.02 0.28 -0.04 3.68 3.94 1oqbB1 PRO 349 HD3 -0.00 0.22 0.25 -0.04 3.65 4.08 1oqbB1 THR 350 H -0.01 0.11 0.15 -0.55 8.28 7.98 1oqbB1 THR 350 HA 0.01 0.28 0.71 -0.75 4.39 4.64 1oqbB1 THR 350 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 1oqbB1 THR 350 HG23 0.00 -0.02 -0.26 -0.04 1.22 0.90 1oqbB1 MET 351 H 0.02 0.43 0.18 -0.55 8.47 8.55 1oqbB1 MET 351 HA -0.14 0.16 0.85 -0.75 4.52 4.65 1oqbB1 MET 351 HB2 -0.26 0.01 -0.26 -0.04 2.15 1.61 1oqbB1 MET 351 HB3 -0.15 0.04 -0.11 -0.04 2.03 1.77 1oqbB1 MET 351 HG2 -0.79 -0.08 -0.15 -0.04 2.63 1.57 1oqbB1 MET 351 HG3 -0.59 0.30 -0.22 -0.04 2.56 2.00 1oqbB1 MET 351 HE3 -0.33 0.00 -0.01 -0.04 2.10 1.72 1oqbB1 PRO 352 HA 0.01 0.34 0.38 -0.51 4.44 4.67 1oqbB1 PRO 352 HB2 -0.09 -0.12 -0.10 -0.04 2.28 1.93 1oqbB1 PRO 352 HB3 -0.03 0.26 0.03 -0.04 2.02 2.24 1oqbB1 PRO 352 HG2 -0.16 -0.03 0.03 -0.04 2.03 1.82 1oqbB1 PRO 352 HG3 -0.08 0.07 0.04 -0.04 2.03 2.02 1oqbB1 PRO 352 HD2 -0.20 0.08 0.21 -0.04 3.68 3.73 1oqbB1 PRO 352 HD3 -0.10 0.17 0.13 -0.04 3.65 3.81 1oqbB1 PHE 353 H 0.13 0.51 0.07 -0.55 8.34 8.50 1oqbB1 PHE 353 HA -0.20 0.14 0.71 -0.75 4.62 4.51 1oqbB1 PHE 353 HB2 0.00 0.11 0.04 -0.04 3.15 3.26 1oqbB1 PHE 353 HB3 -0.14 -0.19 -0.03 -0.04 3.06 2.64 1oqbB1 PHE 353 HD2 -0.34 -0.03 -0.13 -0.04 7.28 6.75 1oqbB1 PHE 353 HE2 -0.07 0.03 -0.12 -0.04 7.38 7.19 1oqbB1 PHE 353 HZ 0.03 0.06 -0.27 -0.04 7.32 7.09 1oqbB1 SER 354 H -0.18 0.24 0.04 -0.55 8.46 8.01 1oqbB1 SER 354 HA -0.01 0.04 0.38 -0.75 4.49 4.14 1oqbB1 SER 354 HB2 -0.02 0.07 0.09 -0.04 3.95 4.05 1oqbB1 SER 354 HB3 -0.09 0.04 0.08 -0.04 3.93 3.92 1oqbB1 TRP 355 H -0.06 0.09 -0.41 -0.55 7.97 7.04 1oqbB1 TRP 355 HA -0.08 0.06 0.29 -0.75 4.62 4.13 1oqbB1 TRP 355 HB2 0.04 0.03 -0.06 -0.04 3.23 3.20 1oqbB1 TRP 355 HB3 -0.01 0.06 0.00 -0.04 3.23 3.24 1oqbB1 TRP 355 HD1 -0.00 -0.05 -0.30 -0.04 7.22 6.84 1oqbB1 TRP 355 HE1 0.03 0.06 -0.08 -0.04 10.20 10.17 1oqbB1 TRP 355 HE3 -0.06 0.03 -0.01 -0.04 7.59 7.51 1oqbB1 TRP 355 HZ2 0.02 0.00 -0.10 -0.04 7.44 7.32 1oqbB1 TRP 355 HZ3 -0.10 0.05 -0.02 -0.04 7.13 7.02 1oqbB1 TRP 355 HH2 -0.23 0.01 -0.06 -0.04 7.19 6.88 1oqbB1 ILE 356 H 0.16 0.44 -0.43 -0.55 8.25 7.87 1oqbB1 ILE 356 HA 0.01 0.19 0.93 -0.75 4.18 4.55 1oqbB1 ILE 356 HB 0.15 0.06 0.21 -0.04 1.89 2.27 1oqbB1 ILE 356 HG12 0.20 -0.11 -0.07 -0.04 1.49 1.47 1oqbB1 ILE 356 HG13 0.19 0.08 0.03 -0.04 1.21 1.47 1oqbB1 ILE 356 HG23 0.13 0.03 -0.13 -0.04 0.93 0.92 1oqbB1 ILE 356 HD13 0.16 0.01 -0.18 -0.04 0.88 0.82 1oqbB1 PHE 357 H -0.28 0.41 -0.11 -0.55 8.34 7.81 1oqbB1 PHE 357 HA 0.05 0.02 0.33 -0.75 4.62 4.27 1oqbB1 PHE 357 HB2 0.02 0.19 -0.07 -0.04 3.15 3.25 1oqbB1 PHE 357 HB3 0.02 -0.00 0.18 -0.04 3.06 3.21 1oqbB1 PHE 357 HD2 0.01 0.05 -0.18 -0.04 7.28 7.12 1oqbB1 PHE 357 HE2 -0.02 0.05 -0.24 -0.04 7.38 7.13 1oqbB1 PHE 357 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 1oqbB1 ASP 358 H 0.08 0.29 -0.32 -0.55 8.40 7.90 1oqbB1 ASP 358 HA 0.04 -0.19 0.02 -0.75 4.63 3.75 1oqbB1 ASP 358 HB2 0.07 0.20 -0.38 -0.04 2.71 2.56 1oqbB1 ASP 358 HB3 0.03 0.01 0.11 -0.04 2.70 2.81 1oqbB1 ARG 359 H 0.15 0.36 -0.66 -0.55 8.46 7.76 1oqbB1 ARG 359 HA 0.08 0.06 0.60 -0.75 4.34 4.32 1oqbB1 ARG 359 HB2 0.13 0.02 0.06 -0.04 1.90 2.08 1oqbB1 ARG 359 HB3 0.09 -0.05 0.12 -0.04 1.80 1.91 1oqbB1 ARG 359 HG2 0.08 -0.04 0.07 -0.04 1.67 1.73 1oqbB1 ARG 359 HG3 0.16 0.20 0.10 -0.04 1.67 2.08 1oqbB1 ARG 359 HD2 0.06 -0.05 0.06 -0.04 3.22 3.25 1oqbB1 ARG 359 HD3 0.05 -0.02 0.04 -0.04 3.22 3.25 1oqbB1 GLN 360 H 0.07 0.15 0.13 -0.55 8.47 8.27 1oqbB1 GLN 360 HA 0.13 0.32 0.85 -0.75 4.36 4.91 1oqbB1 GLN 360 HB2 0.04 -0.03 -0.08 -0.04 2.15 2.05 1oqbB1 GLN 360 HB3 0.04 -0.05 -0.27 -0.04 2.02 1.70 1oqbB1 GLN 360 HG2 0.01 0.04 -0.47 -0.04 2.40 1.94 1oqbB1 GLN 360 HG3 0.03 0.00 -0.14 -0.04 2.39 2.24 1oqbB1 GLN 360 HE21 -0.00 -0.01 -0.07 -0.04 6.97 6.85 1oqbB1 GLN 360 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 1oqbB1 VAL 361 H 0.18 0.56 0.26 -0.55 8.24 8.69 1oqbB1 VAL 361 HA 0.08 0.09 0.69 -0.75 4.13 4.24 1oqbB1 VAL 361 HB 0.08 0.07 0.09 -0.04 2.12 2.31 1oqbB1 VAL 361 HG13 0.09 -0.02 -0.23 -0.04 0.97 0.77 1oqbB1 VAL 361 HG23 0.16 0.01 -0.09 -0.04 0.95 0.99 1oqbB1 LYS 362 H 0.06 0.06 0.14 -0.55 8.42 8.12 1oqbB1 LYS 362 HA 0.04 0.16 0.49 -0.75 4.32 4.26 1oqbB1 LYS 362 HB2 0.03 -0.08 0.12 -0.04 1.87 1.90 1oqbB1 LYS 362 HB3 0.03 -0.00 0.02 -0.04 1.79 1.80 1oqbB1 LYS 362 HG2 0.02 0.08 0.02 -0.04 1.46 1.54 1oqbB1 LYS 362 HG3 0.02 0.03 -0.00 -0.04 1.46 1.46 1oqbB1 LYS 362 HD2 0.02 -0.08 0.02 -0.04 1.69 1.60 1oqbB1 LYS 362 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 1oqbB1 LYS 362 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1oqbB1 LYS 362 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 1oqbB1 LEU 363 H 0.03 0.29 0.01 -0.55 8.37 8.15 1oqbB1 LEU 363 HA 0.07 0.19 0.64 -0.75 4.35 4.50 1oqbB1 LEU 363 HB2 0.01 0.25 0.05 -0.04 1.64 1.91 1oqbB1 LEU 363 HB3 0.04 -0.05 0.06 -0.04 1.64 1.64 1oqbB1 LEU 363 HG 0.10 -0.03 0.01 -0.04 1.64 1.68 1oqbB1 LEU 363 HD13 0.10 0.03 -0.19 -0.04 0.93 0.83 1oqbB1 LEU 363 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.59