============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 40 1.000 27.867 42.289 43.072 -99.200 -91.000 PHE 42 1.000 30.331 53.838 44.025 -99.200 -91.000 PHE 46 1.000 36.296 49.578 51.391 -99.200 -91.000 PHE 58 1.000 33.090 50.965 71.205 -99.200 -91.000 HIS 68 0.900 43.983 50.244 72.790 -99.200 -91.000 PHE 71 1.000 41.644 45.157 80.733 -99.200 -91.000 TYR 82 0.840 54.846 49.119 73.515 -99.200 -91.000 TYR 87 0.840 49.959 38.018 77.845 -99.200 -91.000 TYR 100 0.840 55.212 41.921 82.283 -99.200 -91.000 PHE 103 1.000 54.547 39.788 75.471 -99.200 -91.000 HIS 110 0.900 64.356 35.624 70.092 -99.200 -91.000 HIS 114 0.900 72.141 37.421 60.115 -99.200 -91.000 PHE 121 1.000 69.481 50.165 59.821 -99.200 -91.000 HIS 122 0.900 76.423 50.159 58.259 -99.200 -91.000 PHE 124 1.000 68.292 52.325 53.111 -99.200 -91.000 HIS 129 0.900 62.060 61.429 57.309 -99.200 -91.000 PHE 144 1.000 68.594 40.513 55.502 -99.200 -91.000 TYR 145 0.840 64.530 38.333 60.805 -99.200 -91.000 HIS 146 0.900 65.490 32.201 54.724 -99.200 -91.000 HIS 156 0.900 56.703 29.475 59.600 -99.200 -91.000 PHE 162 1.000 56.745 36.424 71.419 -99.200 -91.000 TYR 176 0.840 68.775 60.466 66.894 -99.200 -91.000 TYR 178 0.840 73.314 55.271 57.708 -99.200 -91.000 PHE 184 1.000 73.908 51.330 62.897 -99.200 -91.000 TYR 186 0.840 75.963 45.285 68.965 -99.200 -91.000 TYR 193 0.840 59.760 47.430 73.651 -99.200 -91.000 PHE 197 1.000 63.284 54.455 70.881 -99.200 -91.000 PHE 202 1.000 68.256 61.007 72.885 -99.200 -91.000 TYR 209 0.840 71.278 57.571 77.983 -99.200 -91.000 HIS 226 0.900 51.512 57.784 69.801 -99.200 -91.000 HIS 229 0.900 43.181 56.258 67.295 -99.200 -91.000 PHE 249 1.000 59.345 39.057 59.195 -99.200 -91.000 TRP 260 1.040 56.471 57.754 55.481 -99.200 -91.000 TRP6 260 1.020 58.392 59.017 54.865 -99.200 -91.000 HIS 264 0.900 55.110 60.711 51.728 -99.200 -91.000 HIS 283 0.900 59.965 85.163 65.039 -99.200 -91.000 PHE 287 1.000 49.732 88.600 64.380 -99.200 -91.000 PHE 288 1.000 56.343 82.001 61.333 -99.200 -91.000 PHE 298 1.000 45.243 73.597 61.233 -99.200 -91.000 PHE 303 1.000 47.968 72.804 67.147 -99.200 -91.000 HIS 305 0.900 42.531 61.241 64.795 -99.200 -91.000 TYR 308 0.840 39.205 59.802 69.660 -99.200 -91.000 TYR 311 0.840 37.103 64.419 75.288 -99.200 -91.000 HIS 323 0.900 54.242 71.865 83.672 -99.200 -91.000 TYR 351 0.840 40.600 78.286 61.013 -99.200 -91.000 PHE 352 1.000 44.139 77.107 65.537 -99.200 -91.000 TYR 358 0.840 40.360 67.242 69.131 -99.200 -91.000 PHE 363 1.000 50.361 71.191 71.364 -99.200 -91.000 TYR 364 0.840 49.030 68.170 75.147 -99.200 -91.000 PHE 379 1.000 59.117 64.803 66.943 -99.200 -91.000 PHE 383 1.000 54.127 59.852 67.349 -99.200 -91.000 TRP 391 1.040 49.823 49.031 62.022 -99.200 -91.000 TRP6 391 1.020 51.841 50.207 61.648 -99.200 -91.000 HIS 394 0.900 43.563 46.076 64.553 -99.200 -91.000 TRP 395 1.040 49.459 39.360 59.519 -99.200 -91.000 TRP6 395 1.020 50.785 37.887 60.819 -99.200 -91.000 HIS 399 0.900 47.264 35.497 58.947 -99.200 -91.000 TYR 412 0.840 34.465 49.182 32.558 -99.200 -91.000 TYR 415 0.840 36.507 54.780 25.311 -99.200 -91.000 PHE 420 1.000 45.631 48.103 19.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owbA1 ALA 1 HA -0.01 -0.13 0.18 -0.75 4.34 3.63 1owbA1 ALA 1 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 1owbA1 ASP 2 H -0.00 0.08 0.05 -0.55 8.40 7.98 1owbA1 ASP 2 HA -0.00 0.14 0.41 -0.75 4.63 4.42 1owbA1 ASP 2 HB2 -0.00 0.06 0.16 -0.04 2.71 2.89 1owbA1 ASP 2 HB3 -0.00 -0.27 0.24 -0.04 2.70 2.63 1owbA1 THR 3 H -0.00 0.14 0.07 -0.55 8.28 7.94 1owbA1 THR 3 HA -0.00 0.24 0.78 -0.75 4.39 4.65 1owbA1 THR 3 HB -0.00 0.01 0.09 -0.04 4.32 4.38 1owbA1 THR 3 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 1owbA1 LYS 4 H -0.00 0.12 -0.83 -0.55 8.42 7.15 1owbA1 LYS 4 HA -0.00 0.05 0.26 -0.75 4.32 3.87 1owbA1 LYS 4 HB2 -0.01 0.08 -0.09 -0.04 1.87 1.81 1owbA1 LYS 4 HB3 -0.00 0.05 0.05 -0.04 1.79 1.84 1owbA1 LYS 4 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.37 1owbA1 LYS 4 HG3 -0.00 -0.22 -0.05 -0.04 1.46 1.15 1owbA1 LYS 4 HD2 -0.01 0.08 0.03 -0.04 1.69 1.76 1owbA1 LYS 4 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1owbA1 LYS 4 HE2 -0.01 0.10 0.01 -0.04 2.99 3.04 1owbA1 LYS 4 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1owbA1 ALA 5 H -0.00 0.17 -1.01 -0.55 8.40 7.00 1owbA1 ALA 5 HA -0.00 0.26 0.95 -0.75 4.34 4.80 1owbA1 ALA 5 HB3 -0.00 0.00 -0.02 -0.04 1.41 1.35 1owbA1 LYS 6 H -0.00 0.36 0.24 -0.55 8.42 8.47 1owbA1 LYS 6 HA -0.00 -0.00 0.66 -0.75 4.32 4.22 1owbA1 LYS 6 HB2 -0.00 -0.01 -0.00 -0.04 1.87 1.82 1owbA1 LYS 6 HB3 -0.00 0.16 -0.12 -0.04 1.79 1.78 1owbA1 LYS 6 HG2 -0.00 -0.11 -0.17 -0.04 1.46 1.14 1owbA1 LYS 6 HG3 -0.00 0.01 -0.16 -0.04 1.46 1.27 1owbA1 LYS 6 HD2 -0.00 -0.00 -0.10 -0.04 1.69 1.54 1owbA1 LYS 6 HD3 -0.00 0.03 -0.12 -0.04 1.68 1.54 1owbA1 LYS 6 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.89 1owbA1 LYS 6 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1owbA1 LEU 7 H -0.00 0.56 0.32 -0.55 8.37 8.70 1owbA1 LEU 7 HA 0.00 0.09 0.52 -0.75 4.35 4.20 1owbA1 LEU 7 HB2 0.00 -0.06 0.19 -0.04 1.64 1.72 1owbA1 LEU 7 HB3 0.00 0.12 -0.01 -0.04 1.64 1.71 1owbA1 LEU 7 HG 0.00 0.04 -0.17 -0.04 1.64 1.48 1owbA1 LEU 7 HD13 0.00 -0.01 -0.31 -0.04 0.93 0.57 1owbA1 LEU 7 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1owbA1 THR 8 H 0.00 0.20 0.16 -0.55 8.28 8.09 1owbA1 THR 8 HA -0.00 0.23 1.24 -0.75 4.39 5.10 1owbA1 THR 8 HB -0.00 0.08 -0.28 -0.04 4.32 4.07 1owbA1 THR 8 HG23 -0.00 -0.03 -0.33 -0.04 1.22 0.82 1owbA1 LEU 9 H -0.00 0.73 0.29 -0.55 8.37 8.83 1owbA1 LEU 9 HA -0.00 0.11 0.77 -0.75 4.35 4.47 1owbA1 LEU 9 HB2 -0.00 -0.01 -0.01 -0.04 1.64 1.58 1owbA1 LEU 9 HB3 -0.01 0.03 0.14 -0.04 1.64 1.76 1owbA1 LEU 9 HG -0.01 -0.04 -0.31 -0.04 1.64 1.24 1owbA1 LEU 9 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.87 1owbA1 LEU 9 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 1owbA1 ASN 10 H -0.00 0.22 0.07 -0.55 8.53 8.27 1owbA1 ASN 10 HA -0.01 0.14 0.91 -0.75 4.76 5.04 1owbA1 ASN 10 HB2 -0.00 -0.00 -0.17 -0.04 2.88 2.66 1owbA1 ASN 10 HB3 -0.00 0.03 0.10 -0.04 2.79 2.88 1owbA1 ASN 10 HD21 -0.00 0.02 -0.19 -0.04 7.03 6.82 1owbA1 ASN 10 HD22 -0.00 -0.00 -0.07 -0.04 7.74 7.63 1owbA1 GLY 11 H -0.01 0.17 0.04 -0.55 8.43 8.09 1owbA1 GLY 11 HA2 -0.01 0.20 0.79 -0.51 4.01 4.49 1owbA1 GLY 11 HA3 -0.02 0.02 0.33 -0.51 4.01 3.83 1owbA1 ASP 12 H -0.02 -0.12 0.24 -0.55 8.40 7.95 1owbA1 ASP 12 HA -0.01 0.21 0.74 -0.75 4.63 4.82 1owbA1 ASP 12 HB2 -0.01 0.05 -0.06 -0.04 2.71 2.64 1owbA1 ASP 12 HB3 -0.02 0.00 0.03 -0.04 2.70 2.67 1owbA1 THR 13 H -0.02 -0.09 0.24 -0.55 8.28 7.86 1owbA1 THR 13 HA -0.01 0.18 0.73 -0.75 4.39 4.54 1owbA1 THR 13 HB -0.01 0.05 -0.02 -0.04 4.32 4.29 1owbA1 THR 13 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 1owbA1 ALA 14 H -0.01 0.18 0.05 -0.55 8.40 8.07 1owbA1 ALA 14 HA -0.01 0.14 0.50 -0.75 4.34 4.22 1owbA1 ALA 14 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1owbA1 VAL 15 H -0.01 0.48 0.47 -0.55 8.24 8.62 1owbA1 VAL 15 HA -0.01 0.04 0.57 -0.75 4.13 3.98 1owbA1 VAL 15 HB -0.02 -0.01 0.22 -0.04 2.12 2.27 1owbA1 VAL 15 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 1owbA1 VAL 15 HG23 -0.02 0.04 0.03 -0.04 0.95 0.96 1owbA1 GLU 16 H -0.01 0.13 0.23 -0.55 8.60 8.40 1owbA1 GLU 16 HA -0.00 0.16 0.77 -0.75 4.29 4.46 1owbA1 GLU 16 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 1owbA1 GLU 16 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.03 1owbA1 GLU 16 HG2 -0.00 -0.00 -0.13 -0.04 2.34 2.17 1owbA1 GLU 16 HG3 -0.00 -0.00 -0.05 -0.04 2.34 2.25 1owbA1 LEU 17 H -0.00 0.98 0.42 -0.55 8.37 9.22 1owbA1 LEU 17 HA -0.00 0.13 0.91 -0.75 4.35 4.64 1owbA1 LEU 17 HB2 0.00 -0.07 -0.05 -0.04 1.64 1.49 1owbA1 LEU 17 HB3 0.00 0.08 -0.13 -0.04 1.64 1.55 1owbA1 LEU 17 HG -0.00 0.01 -0.46 -0.04 1.64 1.14 1owbA1 LEU 17 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 1owbA1 LEU 17 HD23 -0.00 0.05 -0.01 -0.04 0.89 0.89 1owbA1 ASP 18 H -0.00 0.15 0.16 -0.55 8.40 8.16 1owbA1 ASP 18 HA -0.00 0.14 0.60 -0.75 4.63 4.61 1owbA1 ASP 18 HB2 -0.00 -0.10 0.16 -0.04 2.71 2.72 1owbA1 ASP 18 HB3 -0.00 0.13 -0.06 -0.04 2.70 2.73 1owbA1 VAL 19 H -0.00 0.18 -0.44 -0.55 8.24 7.42 1owbA1 VAL 19 HA 0.00 0.08 0.66 -0.75 4.13 4.12 1owbA1 VAL 19 HB 0.00 -0.08 -0.16 -0.04 2.12 1.84 1owbA1 VAL 19 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.64 1owbA1 VAL 19 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.69 1owbA1 LEU 20 H 0.00 0.79 0.36 -0.55 8.37 8.97 1owbA1 LEU 20 HA -0.00 0.15 0.83 -0.75 4.35 4.57 1owbA1 LEU 20 HB2 0.00 -0.06 0.12 -0.04 1.64 1.66 1owbA1 LEU 20 HB3 -0.00 0.06 0.04 -0.04 1.64 1.69 1owbA1 LEU 20 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 1owbA1 LEU 20 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1owbA1 LEU 20 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.77 1owbA1 LYS 21 H -0.01 0.18 0.19 -0.55 8.42 8.23 1owbA1 LYS 21 HA -0.00 0.07 0.85 -0.75 4.32 4.48 1owbA1 LYS 21 HB2 -0.01 0.06 0.09 -0.04 1.87 1.97 1owbA1 LYS 21 HB3 -0.01 0.00 0.03 -0.04 1.79 1.78 1owbA1 LYS 21 HG2 -0.02 -0.01 -0.11 -0.04 1.46 1.28 1owbA1 LYS 21 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.42 1owbA1 LYS 21 HD2 -0.01 0.01 0.06 -0.04 1.69 1.71 1owbA1 LYS 21 HD3 -0.01 0.16 0.16 -0.04 1.68 1.96 1owbA1 LYS 21 HE2 -0.01 -0.14 0.25 -0.04 2.99 3.05 1owbA1 LYS 21 HE3 -0.01 0.00 0.06 -0.04 2.99 3.00 1owbA1 GLY 22 H -0.01 0.15 0.08 -0.55 8.43 8.10 1owbA1 GLY 22 HA2 -0.02 0.18 0.86 -0.51 4.01 4.52 1owbA1 GLY 22 HA3 -0.02 0.13 0.32 -0.51 4.01 3.93 1owbA1 THR 23 H -0.07 0.14 0.16 -0.55 8.28 7.96 1owbA1 THR 23 HA -0.08 0.17 0.65 -0.75 4.39 4.37 1owbA1 THR 23 HB -0.11 0.00 0.07 -0.04 4.32 4.24 1owbA1 THR 23 HG23 -0.06 0.01 -0.00 -0.04 1.22 1.13 1owbA1 LEU 24 H -0.17 0.21 -0.00 -0.55 8.37 7.86 1owbA1 LEU 24 HA -0.24 0.14 0.48 -0.75 4.35 3.98 1owbA1 LEU 24 HB2 -1.04 -0.05 -0.09 -0.04 1.64 0.42 1owbA1 LEU 24 HB3 -1.42 -0.07 -0.00 -0.04 1.64 0.11 1owbA1 LEU 24 HG -0.34 0.06 -0.37 -0.04 1.64 0.95 1owbA1 LEU 24 HD13 -0.51 -0.02 -0.10 -0.04 0.93 0.25 1owbA1 LEU 24 HD23 -0.22 0.03 0.09 -0.04 0.89 0.75 1owbA1 GLY 25 H -0.04 0.09 0.09 -0.55 8.43 8.02 1owbA1 GLY 25 HA2 0.25 -0.02 0.35 -0.51 4.01 4.07 1owbA1 GLY 25 HA3 0.33 0.08 0.51 -0.51 4.01 4.43 1owbA1 GLN 26 H 0.10 0.06 0.18 -0.55 8.47 8.27 1owbA1 GLN 26 HA 0.03 0.08 0.56 -0.75 4.36 4.28 1owbA1 GLN 26 HB2 0.04 -0.08 0.17 -0.04 2.15 2.25 1owbA1 GLN 26 HB3 0.03 0.18 -0.00 -0.04 2.02 2.19 1owbA1 GLN 26 HG2 0.02 0.04 0.07 -0.04 2.40 2.49 1owbA1 GLN 26 HG3 0.02 -0.03 0.13 -0.04 2.39 2.47 1owbA1 GLN 26 HE21 0.02 -0.03 0.03 -0.04 6.97 6.94 1owbA1 GLN 26 HE22 0.02 0.05 0.04 -0.04 7.69 7.76 1owbA1 ASP 27 H 0.02 0.07 0.18 -0.55 8.40 8.12 1owbA1 ASP 27 HA 0.01 0.16 0.79 -0.75 4.63 4.84 1owbA1 ASP 27 HB2 0.01 -0.09 0.03 -0.04 2.71 2.62 1owbA1 ASP 27 HB3 0.01 0.10 -0.06 -0.04 2.70 2.71 1owbA1 VAL 28 H 0.01 0.77 0.30 -0.55 8.24 8.77 1owbA1 VAL 28 HA 0.01 0.16 0.97 -0.75 4.13 4.52 1owbA1 VAL 28 HB 0.01 -0.00 -0.04 -0.04 2.12 2.05 1owbA1 VAL 28 HG13 0.02 0.02 -0.25 -0.04 0.97 0.71 1owbA1 VAL 28 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 1owbA1 ILE 29 H 0.01 0.19 0.12 -0.55 8.25 8.02 1owbA1 ILE 29 HA 0.01 0.21 0.80 -0.75 4.18 4.45 1owbA1 ILE 29 HB 0.02 -0.02 0.10 -0.04 1.89 1.94 1owbA1 ILE 29 HG12 0.01 0.00 -0.10 -0.04 1.49 1.36 1owbA1 ILE 29 HG13 0.01 0.06 -0.16 -0.04 1.21 1.07 1owbA1 ILE 29 HG23 0.01 0.00 -0.34 -0.04 0.93 0.56 1owbA1 ILE 29 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.64 1owbA1 ASP 30 H 0.01 0.65 0.20 -0.55 8.40 8.70 1owbA1 ASP 30 HA 0.01 0.01 0.48 -0.75 4.63 4.37 1owbA1 ASP 30 HB2 0.00 0.08 0.13 -0.04 2.71 2.88 1owbA1 ASP 30 HB3 0.00 -0.01 0.26 -0.04 2.70 2.92 1owbA1 ILE 31 H 0.02 0.27 0.27 -0.55 8.25 8.26 1owbA1 ILE 31 HA 0.01 0.20 0.86 -0.75 4.18 4.50 1owbA1 ILE 31 HB 0.03 -0.05 0.16 -0.04 1.89 1.99 1owbA1 ILE 31 HG12 0.03 0.11 0.08 -0.04 1.49 1.68 1owbA1 ILE 31 HG13 0.04 0.01 -0.26 -0.04 1.21 0.96 1owbA1 ILE 31 HG23 0.02 0.09 -0.12 -0.04 0.93 0.88 1owbA1 ILE 31 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.88 1owbA1 ARG 32 H 0.02 0.13 -0.14 -0.55 8.46 7.92 1owbA1 ARG 32 HA 0.04 0.11 0.39 -0.75 4.34 4.12 1owbA1 ARG 32 HB2 0.01 0.01 0.02 -0.04 1.90 1.90 1owbA1 ARG 32 HB3 0.01 0.08 0.09 -0.04 1.80 1.94 1owbA1 ARG 32 HG2 0.01 0.09 0.03 -0.04 1.67 1.75 1owbA1 ARG 32 HG3 0.01 -0.09 0.04 -0.04 1.67 1.59 1owbA1 ARG 32 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 1owbA1 ARG 32 HD3 0.00 -0.08 0.01 -0.04 3.22 3.12 1owbA1 THR 33 H 0.01 0.05 -0.58 -0.55 8.28 7.21 1owbA1 THR 33 HA 0.01 0.20 0.79 -0.75 4.39 4.64 1owbA1 THR 33 HB -0.00 0.02 0.02 -0.04 4.32 4.32 1owbA1 THR 33 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1owbA1 LEU 34 H 0.01 0.31 -0.07 -0.55 8.37 8.07 1owbA1 LEU 34 HA -0.06 0.00 0.36 -0.75 4.35 3.90 1owbA1 LEU 34 HB2 0.01 0.12 0.16 -0.04 1.64 1.88 1owbA1 LEU 34 HB3 -0.09 0.20 -0.01 -0.04 1.64 1.70 1owbA1 LEU 34 HG -0.00 -0.06 0.09 -0.04 1.64 1.63 1owbA1 LEU 34 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1owbA1 LEU 34 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 1owbA1 GLY 35 H 0.06 0.15 -0.32 -0.55 8.43 7.77 1owbA1 GLY 35 HA2 0.07 0.09 0.32 -0.51 4.01 3.98 1owbA1 GLY 35 HA3 0.27 0.07 0.25 -0.51 4.01 4.09 1owbA1 SER 36 H 0.03 0.22 -0.15 -0.55 8.46 8.01 1owbA1 SER 36 HA 0.05 0.06 0.40 -0.75 4.49 4.24 1owbA1 SER 36 HB2 0.01 -0.02 0.08 -0.04 3.95 3.99 1owbA1 SER 36 HB3 0.03 -0.01 0.13 -0.04 3.93 4.03 1owbA1 LYS 37 H -0.07 0.26 -0.35 -0.55 8.42 7.70 1owbA1 LYS 37 HA -0.05 0.08 0.50 -0.75 4.32 4.09 1owbA1 LYS 37 HB2 -0.10 0.07 0.11 -0.04 1.87 1.90 1owbA1 LYS 37 HB3 -0.06 -0.06 0.15 -0.04 1.79 1.77 1owbA1 LYS 37 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 1owbA1 LYS 37 HG3 -0.04 0.12 0.01 -0.04 1.46 1.51 1owbA1 LYS 37 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 1owbA1 LYS 37 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 1owbA1 LYS 37 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1owbA1 LYS 37 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1owbA1 GLY 38 H -0.19 0.50 -0.56 -0.55 8.43 7.64 1owbA1 GLY 38 HA2 -0.26 0.04 0.28 -0.51 4.01 3.55 1owbA1 GLY 38 HA3 -0.13 0.02 0.52 -0.51 4.01 3.91 1owbA1 VAL 39 H -0.48 0.59 -0.12 -0.55 8.24 7.67 1owbA1 VAL 39 HA -0.30 0.14 0.86 -0.75 4.13 4.07 1owbA1 VAL 39 HB -0.17 -0.06 0.06 -0.04 2.12 1.91 1owbA1 VAL 39 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.70 1owbA1 VAL 39 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.62 1owbA1 PHE 40 H -0.09 0.27 0.11 -0.55 8.34 8.07 1owbA1 PHE 40 HA 0.04 0.11 0.84 -0.75 4.62 4.87 1owbA1 PHE 40 HB2 0.05 0.02 -0.04 -0.04 3.15 3.14 1owbA1 PHE 40 HB3 0.06 -0.00 0.02 -0.04 3.06 3.10 1owbA1 PHE 40 HD2 0.03 -0.01 -0.09 -0.04 7.28 7.17 1owbA1 PHE 40 HE2 0.02 -0.05 -0.03 -0.04 7.38 7.28 1owbA1 PHE 40 HZ 0.02 0.06 -0.02 -0.04 7.32 7.34 1owbA1 THR 41 H 0.21 0.08 0.07 -0.55 8.28 8.10 1owbA1 THR 41 HA 0.14 0.18 0.62 -0.75 4.39 4.58 1owbA1 THR 41 HB 0.10 -0.01 0.05 -0.04 4.32 4.42 1owbA1 THR 41 HG23 0.08 0.01 -0.06 -0.04 1.22 1.22 1owbA1 PHE 42 H 0.19 0.26 0.08 -0.55 8.34 8.31 1owbA1 PHE 42 HA 0.02 0.10 0.68 -0.75 4.62 4.66 1owbA1 PHE 42 HB2 0.03 0.08 -0.13 -0.04 3.15 3.09 1owbA1 PHE 42 HB3 0.01 0.01 0.12 -0.04 3.06 3.15 1owbA1 PHE 42 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.24 1owbA1 PHE 42 HE2 -0.03 -0.01 0.01 -0.04 7.38 7.30 1owbA1 PHE 42 HZ -0.04 0.02 0.00 -0.04 7.32 7.26 1owbA1 ASP 43 H -0.36 0.16 -0.07 -0.55 8.40 7.58 1owbA1 ASP 43 HA -0.28 0.24 0.69 -0.75 4.63 4.53 1owbA1 ASP 43 HB2 -0.02 0.05 -0.42 -0.04 2.71 2.29 1owbA1 ASP 43 HB3 -0.04 -0.01 0.05 -0.04 2.70 2.66 1owbA1 PRO 44 HA -0.51 0.04 0.49 -0.51 4.44 3.96 1owbA1 PRO 44 HB2 -0.26 0.04 0.12 -0.04 2.28 2.15 1owbA1 PRO 44 HB3 -0.27 0.06 0.09 -0.04 2.02 1.87 1owbA1 PRO 44 HG2 -0.49 0.09 0.05 -0.04 2.03 1.64 1owbA1 PRO 44 HG3 -0.83 0.04 0.06 -0.04 2.03 1.25 1owbA1 PRO 44 HD2 -0.50 0.16 0.09 -0.04 3.68 3.39 1owbA1 PRO 44 HD3 -1.46 0.07 -0.12 -0.04 3.65 2.10 1owbA1 GLY 45 H -0.59 0.18 0.23 -0.55 8.43 7.70 1owbA1 GLY 45 HA2 -0.14 0.03 0.37 -0.51 4.01 3.75 1owbA1 GLY 45 HA3 -0.14 0.18 0.74 -0.51 4.01 4.28 1owbA1 PHE 46 H -0.43 0.51 -0.27 -0.55 8.34 7.60 1owbA1 PHE 46 HA -0.05 0.00 0.31 -0.75 4.62 4.13 1owbA1 PHE 46 HB2 -0.03 0.18 -0.02 -0.04 3.15 3.24 1owbA1 PHE 46 HB3 -0.02 0.06 0.25 -0.04 3.06 3.31 1owbA1 PHE 46 HD2 -0.03 -0.00 -0.07 -0.04 7.28 7.14 1owbA1 PHE 46 HE2 -0.03 0.00 -0.03 -0.04 7.38 7.29 1owbA1 PHE 46 HZ -0.03 0.03 -0.01 -0.04 7.32 7.27 1owbA1 THR 47 H -0.01 0.15 -0.30 -0.55 8.28 7.57 1owbA1 THR 47 HA 0.03 0.17 0.40 -0.75 4.39 4.25 1owbA1 THR 47 HB -0.01 0.00 -0.00 -0.04 4.32 4.27 1owbA1 THR 47 HG23 -0.01 0.00 0.09 -0.04 1.22 1.27 1owbA1 SER 48 H 0.05 -0.06 -0.54 -0.55 8.46 7.36 1owbA1 SER 48 HA 0.02 0.21 0.75 -0.75 4.49 4.72 1owbA1 SER 48 HB2 0.03 -0.03 -0.08 -0.04 3.95 3.83 1owbA1 SER 48 HB3 0.03 0.01 0.11 -0.04 3.93 4.03 1owbA1 THR 49 H 0.10 0.27 -0.22 -0.55 8.28 7.87 1owbA1 THR 49 HA 0.05 0.18 0.94 -0.75 4.39 4.81 1owbA1 THR 49 HB 0.24 0.02 0.10 -0.04 4.32 4.64 1owbA1 THR 49 HG23 0.05 0.02 -0.25 -0.04 1.22 1.00 1owbA1 ALA 50 H 0.02 0.18 0.06 -0.55 8.40 8.11 1owbA1 ALA 50 HA -0.00 0.06 0.57 -0.75 4.34 4.21 1owbA1 ALA 50 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1owbA1 SER 51 H -0.06 0.22 0.21 -0.55 8.46 8.29 1owbA1 SER 51 HA -0.15 0.07 0.39 -0.75 4.49 4.04 1owbA1 SER 51 HB2 -0.20 0.01 0.09 -0.04 3.95 3.82 1owbA1 SER 51 HB3 -0.24 0.05 0.11 -0.04 3.93 3.81 1owbA1 CYS 52 H -0.02 0.13 -0.35 -0.55 8.50 7.71 1owbA1 CYS 52 HA -0.03 0.13 0.40 -0.75 4.58 4.33 1owbA1 CYS 52 HB2 -0.01 0.02 0.05 -0.04 2.97 2.98 1owbA1 CYS 52 HB3 -0.03 0.22 -0.24 -0.04 2.97 2.88 1owbA1 GLU 53 H -0.01 0.28 0.12 -0.55 8.60 8.44 1owbA1 GLU 53 HA 0.01 0.13 0.79 -0.75 4.29 4.45 1owbA1 GLU 53 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 1owbA1 GLU 53 HB3 -0.01 0.02 0.13 -0.04 1.99 2.09 1owbA1 GLU 53 HG2 -0.01 0.01 -0.21 -0.04 2.34 2.10 1owbA1 GLU 53 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1owbA1 SER 54 H 0.02 0.24 0.13 -0.55 8.46 8.31 1owbA1 SER 54 HA 0.00 0.24 0.89 -0.75 4.49 4.86 1owbA1 SER 54 HB2 0.07 0.06 -0.23 -0.04 3.95 3.80 1owbA1 SER 54 HB3 0.07 0.03 -0.02 -0.04 3.93 3.97 1owbA1 LYS 55 H -0.02 0.11 0.17 -0.55 8.42 8.13 1owbA1 LYS 55 HA -0.00 0.19 0.77 -0.75 4.32 4.52 1owbA1 LYS 55 HB2 -0.04 0.05 -0.01 -0.04 1.87 1.84 1owbA1 LYS 55 HB3 -0.04 0.04 0.09 -0.04 1.79 1.84 1owbA1 LYS 55 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.32 1owbA1 LYS 55 HG3 -0.02 -0.07 -0.38 -0.04 1.46 0.95 1owbA1 LYS 55 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.58 1owbA1 LYS 55 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.58 1owbA1 LYS 55 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.82 1owbA1 LYS 55 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.90 1owbA1 ILE 56 H -0.03 -0.05 0.09 -0.55 8.25 7.71 1owbA1 ILE 56 HA -0.04 0.21 0.50 -0.75 4.18 4.10 1owbA1 ILE 56 HB -0.16 -0.12 0.12 -0.04 1.89 1.69 1owbA1 ILE 56 HG12 -0.15 0.20 0.01 -0.04 1.49 1.51 1owbA1 ILE 56 HG13 -0.13 -0.22 0.11 -0.04 1.21 0.93 1owbA1 ILE 56 HG23 -0.15 0.03 -0.07 -0.04 0.93 0.70 1owbA1 ILE 56 HD13 -0.53 0.02 -0.13 -0.04 0.88 0.20 1owbA1 THR 57 H 0.10 0.12 0.04 -0.55 8.28 8.00 1owbA1 THR 57 HA 0.21 0.39 1.04 -0.75 4.39 5.27 1owbA1 THR 57 HB 0.21 -0.14 0.02 -0.04 4.32 4.37 1owbA1 THR 57 HG23 0.16 0.01 -0.18 -0.04 1.22 1.17 1owbA1 PHE 58 H 0.16 0.51 0.24 -0.55 8.34 8.70 1owbA1 PHE 58 HA 0.01 0.18 0.81 -0.75 4.62 4.87 1owbA1 PHE 58 HB2 -0.00 0.09 -0.16 -0.04 3.15 3.04 1owbA1 PHE 58 HB3 -0.01 -0.05 -0.04 -0.04 3.06 2.93 1owbA1 PHE 58 HD2 -0.00 0.02 -0.17 -0.04 7.28 7.08 1owbA1 PHE 58 HE2 -0.00 0.00 -0.20 -0.04 7.38 7.14 1owbA1 PHE 58 HZ -0.00 -0.06 -0.08 -0.04 7.32 7.13 1owbA1 ILE 59 H -0.91 0.26 0.09 -0.55 8.25 7.13 1owbA1 ILE 59 HA -0.36 0.41 0.91 -0.75 4.18 4.38 1owbA1 ILE 59 HB -0.33 -0.03 0.02 -0.04 1.89 1.51 1owbA1 ILE 59 HG12 -0.07 0.11 -0.02 -0.04 1.49 1.47 1owbA1 ILE 59 HG13 -0.15 -0.13 -0.61 -0.04 1.21 0.28 1owbA1 ILE 59 HG23 -0.28 -0.00 -0.21 -0.04 0.93 0.39 1owbA1 ILE 59 HD13 -0.39 -0.01 -0.19 -0.04 0.88 0.25 1owbA1 ASP 60 H -0.20 0.50 0.08 -0.55 8.40 8.23 1owbA1 ASP 60 HA -0.15 0.17 0.79 -0.75 4.63 4.67 1owbA1 ASP 60 HB2 0.10 0.06 0.00 -0.04 2.71 2.83 1owbA1 ASP 60 HB3 0.02 -0.09 0.18 -0.04 2.70 2.78 1owbA1 GLY 61 H -0.15 0.27 -0.02 -0.55 8.43 7.99 1owbA1 GLY 61 HA2 -0.13 0.03 0.41 -0.51 4.01 3.81 1owbA1 GLY 61 HA3 -0.15 0.32 0.42 -0.51 4.01 4.09 1owbA1 ASP 62 H -0.03 0.08 -0.06 -0.55 8.40 7.86 1owbA1 ASP 62 HA -0.01 0.08 0.68 -0.75 4.63 4.62 1owbA1 ASP 62 HB2 0.00 -0.05 0.11 -0.04 2.71 2.73 1owbA1 ASP 62 HB3 0.01 0.08 0.06 -0.04 2.70 2.80 1owbA1 GLU 63 H 0.00 0.00 -0.15 -0.55 8.60 7.91 1owbA1 GLU 63 HA 0.02 0.21 0.62 -0.75 4.29 4.39 1owbA1 GLU 63 HB2 0.04 -0.09 0.09 -0.04 2.09 2.09 1owbA1 GLU 63 HB3 0.05 0.03 0.12 -0.04 1.99 2.15 1owbA1 GLU 63 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 1owbA1 GLU 63 HG3 0.05 0.06 0.03 -0.04 2.34 2.44 1owbA1 GLY 64 H -0.07 0.14 -0.63 -0.55 8.43 7.33 1owbA1 GLY 64 HA2 -0.19 0.03 0.31 -0.51 4.01 3.65 1owbA1 GLY 64 HA3 -0.45 0.01 0.34 -0.51 4.01 3.40 1owbA1 ILE 65 H 0.03 0.42 -0.02 -0.55 8.25 8.13 1owbA1 ILE 65 HA 0.02 0.19 0.88 -0.75 4.18 4.53 1owbA1 ILE 65 HB 0.04 -0.21 0.09 -0.04 1.89 1.77 1owbA1 ILE 65 HG12 0.06 0.10 -0.25 -0.04 1.49 1.36 1owbA1 ILE 65 HG13 0.12 -0.03 -0.04 -0.04 1.21 1.22 1owbA1 ILE 65 HG23 0.17 0.01 -0.22 -0.04 0.93 0.85 1owbA1 ILE 65 HD13 0.06 0.03 -0.03 -0.04 0.88 0.90 1owbA1 LEU 66 H -0.00 0.23 0.11 -0.55 8.37 8.16 1owbA1 LEU 66 HA -0.02 0.29 0.78 -0.75 4.35 4.65 1owbA1 LEU 66 HB2 0.07 0.02 -0.09 -0.04 1.64 1.60 1owbA1 LEU 66 HB3 -0.07 -0.10 0.11 -0.04 1.64 1.54 1owbA1 LEU 66 HG -0.31 -0.01 -0.22 -0.04 1.64 1.06 1owbA1 LEU 66 HD13 0.06 0.03 -0.05 -0.04 0.93 0.94 1owbA1 LEU 66 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1owbA1 LEU 67 H 0.02 0.58 0.21 -0.55 8.37 8.63 1owbA1 LEU 67 HA -0.02 0.27 0.79 -0.75 4.35 4.63 1owbA1 LEU 67 HB2 0.15 -0.10 -0.04 -0.04 1.64 1.61 1owbA1 LEU 67 HB3 0.05 0.03 -0.37 -0.04 1.64 1.30 1owbA1 LEU 67 HG 0.20 -0.10 -0.29 -0.04 1.64 1.41 1owbA1 LEU 67 HD13 0.10 0.03 -0.11 -0.04 0.93 0.91 1owbA1 LEU 67 HD23 0.06 0.08 -0.23 -0.04 0.89 0.76 1owbA1 HIS 68 H 0.09 0.81 0.06 -0.55 8.41 8.82 1owbA1 HIS 68 HA 0.06 0.22 0.96 -0.75 4.63 5.12 1owbA1 HIS 68 HB2 0.11 0.02 0.10 -0.04 3.26 3.45 1owbA1 HIS 68 HB3 0.07 0.05 -0.01 -0.04 3.20 3.26 1owbA1 HIS 68 HD2 0.05 0.01 -0.05 -0.04 6.97 6.94 1owbA1 HIS 68 HE1 0.11 0.05 -0.15 -0.04 7.75 7.72 1owbA1 ARG 69 H 0.08 0.73 0.20 -0.55 8.46 8.92 1owbA1 ARG 69 HA -0.06 0.20 0.35 -0.75 4.34 4.07 1owbA1 ARG 69 HB2 0.04 0.07 -0.07 -0.04 1.90 1.91 1owbA1 ARG 69 HB3 -0.13 0.09 0.17 -0.04 1.80 1.89 1owbA1 ARG 69 HG2 0.02 -0.11 -0.20 -0.04 1.67 1.34 1owbA1 ARG 69 HG3 0.02 0.17 -0.26 -0.04 1.67 1.56 1owbA1 ARG 69 HD2 -0.05 0.03 0.09 -0.04 3.22 3.25 1owbA1 ARG 69 HD3 -0.04 0.12 0.13 -0.04 3.22 3.39 1owbA1 GLY 70 H -0.03 0.03 -0.50 -0.55 8.43 7.38 1owbA1 GLY 70 HA2 -0.08 -0.05 0.18 -0.51 4.01 3.55 1owbA1 GLY 70 HA3 -0.25 0.19 0.46 -0.51 4.01 3.90 1owbA1 PHE 71 H -0.24 0.45 -0.72 -0.55 8.34 7.27 1owbA1 PHE 71 HA 0.02 0.10 0.47 -0.75 4.62 4.45 1owbA1 PHE 71 HB2 0.05 0.10 0.08 -0.04 3.15 3.34 1owbA1 PHE 71 HB3 0.02 -0.04 -0.03 -0.04 3.06 2.97 1owbA1 PHE 71 HD2 0.02 0.01 -0.02 -0.04 7.28 7.26 1owbA1 PHE 71 HE2 0.01 -0.05 -0.03 -0.04 7.38 7.28 1owbA1 PHE 71 HZ 0.01 -0.05 0.05 -0.04 7.32 7.28 1owbA1 PRO 72 HA 0.03 0.18 0.55 -0.51 4.44 4.69 1owbA1 PRO 72 HB2 0.04 -0.18 0.11 -0.04 2.28 2.22 1owbA1 PRO 72 HB3 0.03 0.04 0.16 -0.04 2.02 2.21 1owbA1 PRO 72 HG2 0.06 0.05 0.11 -0.04 2.03 2.21 1owbA1 PRO 72 HG3 0.06 0.12 0.12 -0.04 2.03 2.28 1owbA1 PRO 72 HD2 0.15 0.04 0.22 -0.04 3.68 4.05 1owbA1 PRO 72 HD3 0.16 0.29 0.31 -0.04 3.65 4.37 1owbA1 ILE 73 H -0.03 0.45 0.33 -0.55 8.25 8.45 1owbA1 ILE 73 HA 0.01 0.11 0.42 -0.75 4.18 3.96 1owbA1 ILE 73 HB -0.14 0.10 0.10 -0.04 1.89 1.91 1owbA1 ILE 73 HG12 -0.06 0.00 -0.01 -0.04 1.49 1.38 1owbA1 ILE 73 HG13 -0.02 -0.05 -0.07 -0.04 1.21 1.03 1owbA1 ILE 73 HG23 -0.06 -0.01 -0.03 -0.04 0.93 0.79 1owbA1 ILE 73 HD13 0.07 0.02 -0.02 -0.04 0.88 0.91 1owbA1 ASP 74 H -0.01 0.13 -0.09 -0.55 8.40 7.88 1owbA1 ASP 74 HA -0.02 0.06 0.35 -0.75 4.63 4.27 1owbA1 ASP 74 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.77 1owbA1 ASP 74 HB3 -0.01 0.07 -0.07 -0.04 2.70 2.65 1owbA1 GLN 75 H 0.01 0.17 -0.28 -0.55 8.47 7.82 1owbA1 GLN 75 HA -0.01 0.09 0.49 -0.75 4.36 4.17 1owbA1 GLN 75 HB2 0.02 0.14 0.06 -0.04 2.15 2.32 1owbA1 GLN 75 HB3 -0.03 0.01 0.04 -0.04 2.02 2.01 1owbA1 GLN 75 HG2 -0.00 0.02 0.00 -0.04 2.40 2.38 1owbA1 GLN 75 HG3 0.01 -0.10 0.03 -0.04 2.39 2.29 1owbA1 GLN 75 HE21 0.04 0.04 0.04 -0.04 6.97 7.05 1owbA1 GLN 75 HE22 0.03 -0.05 0.04 -0.04 7.69 7.67 1owbA1 LEU 76 H 0.02 0.34 -0.25 -0.55 8.37 7.93 1owbA1 LEU 76 HA -0.02 -0.02 0.56 -0.75 4.35 4.12 1owbA1 LEU 76 HB2 0.07 0.08 0.10 -0.04 1.64 1.85 1owbA1 LEU 76 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.59 1owbA1 LEU 76 HG 0.09 0.21 -0.12 -0.04 1.64 1.78 1owbA1 LEU 76 HD13 0.22 0.01 -0.06 -0.04 0.93 1.05 1owbA1 LEU 76 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 1owbA1 ALA 77 H 0.02 0.64 -0.01 -0.55 8.40 8.50 1owbA1 ALA 77 HA 0.04 0.03 0.33 -0.75 4.34 3.98 1owbA1 ALA 77 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1owbA1 THR 78 H -0.00 0.15 -0.43 -0.55 8.28 7.45 1owbA1 THR 78 HA -0.00 0.17 0.87 -0.75 4.39 4.68 1owbA1 THR 78 HB -0.01 -0.03 0.01 -0.04 4.32 4.24 1owbA1 THR 78 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.15 1owbA1 ASP 79 H -0.02 0.42 0.04 -0.55 8.40 8.29 1owbA1 ASP 79 HA -0.03 0.11 0.68 -0.75 4.63 4.64 1owbA1 ASP 79 HB2 -0.06 0.16 0.20 -0.04 2.71 2.97 1owbA1 ASP 79 HB3 -0.06 -0.08 0.01 -0.04 2.70 2.53 1owbA1 SER 80 H -0.03 0.17 0.16 -0.55 8.46 8.21 1owbA1 SER 80 HA -0.06 0.06 0.64 -0.75 4.49 4.38 1owbA1 SER 80 HB2 -0.08 -0.03 0.09 -0.04 3.95 3.88 1owbA1 SER 80 HB3 -0.02 0.11 0.15 -0.04 3.93 4.13 1owbA1 ASN 81 H -0.01 0.02 0.19 -0.55 8.53 8.18 1owbA1 ASN 81 HA 0.08 0.31 0.79 -0.75 4.76 5.18 1owbA1 ASN 81 HB2 0.11 -0.06 0.17 -0.04 2.88 3.07 1owbA1 ASN 81 HB3 0.04 0.16 0.01 -0.04 2.79 2.96 1owbA1 ASN 81 HD21 0.38 0.04 0.01 -0.04 7.03 7.42 1owbA1 ASN 81 HD22 0.16 0.06 0.05 -0.04 7.74 7.97 1owbA1 TYR 82 H 0.22 0.17 0.15 -0.55 8.29 8.28 1owbA1 TYR 82 HA 0.02 0.14 0.39 -0.75 4.56 4.35 1owbA1 TYR 82 HB2 0.04 0.12 0.19 -0.04 3.06 3.36 1owbA1 TYR 82 HB3 -0.03 -0.10 0.17 -0.04 2.98 2.97 1owbA1 TYR 82 HD2 -0.38 -0.04 -0.16 -0.04 7.15 6.53 1owbA1 TYR 82 HE2 -0.19 0.12 -0.08 -0.04 6.85 6.66 1owbA1 LEU 83 H 0.12 0.07 -0.04 -0.55 8.37 7.98 1owbA1 LEU 83 HA -0.10 0.13 0.35 -0.75 4.35 3.98 1owbA1 LEU 83 HB2 0.11 -0.08 0.13 -0.04 1.64 1.77 1owbA1 LEU 83 HB3 0.26 0.05 -0.04 -0.04 1.64 1.87 1owbA1 LEU 83 HG 0.03 0.03 0.02 -0.04 1.64 1.68 1owbA1 LEU 83 HD13 -0.34 0.01 -0.02 -0.04 0.93 0.54 1owbA1 LEU 83 HD23 -0.12 0.01 0.02 -0.04 0.89 0.76 1owbA1 GLU 84 H 0.17 0.08 -0.34 -0.55 8.60 7.96 1owbA1 GLU 84 HA 0.26 0.10 0.52 -0.75 4.29 4.42 1owbA1 GLU 84 HB2 -0.08 -0.01 0.11 -0.04 2.09 2.07 1owbA1 GLU 84 HB3 -0.00 -0.01 0.17 -0.04 1.99 2.11 1owbA1 GLU 84 HG2 -0.04 0.03 -0.16 -0.04 2.34 2.13 1owbA1 GLU 84 HG3 -0.03 0.01 0.10 -0.04 2.34 2.38 1owbA1 VAL 85 H -0.01 0.45 -0.08 -0.55 8.24 8.05 1owbA1 VAL 85 HA 0.01 0.02 0.37 -0.75 4.13 3.77 1owbA1 VAL 85 HB -0.10 0.14 0.16 -0.04 2.12 2.27 1owbA1 VAL 85 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 1owbA1 VAL 85 HG23 0.04 0.03 -0.04 -0.04 0.95 0.94 1owbA1 CYS 86 H -0.21 0.48 -0.17 -0.55 8.50 8.06 1owbA1 CYS 86 HA -0.18 0.02 0.31 -0.75 4.58 3.97 1owbA1 CYS 86 HB2 0.09 0.13 0.16 -0.04 2.97 3.31 1owbA1 CYS 86 HB3 0.13 0.01 -0.06 -0.04 2.97 3.01 1owbA1 TYR 87 H -0.00 0.45 -0.17 -0.55 8.29 8.02 1owbA1 TYR 87 HA -0.66 0.01 0.41 -0.75 4.56 3.56 1owbA1 TYR 87 HB2 -0.75 -0.00 0.16 -0.04 3.06 2.42 1owbA1 TYR 87 HB3 -0.17 0.11 0.20 -0.04 2.98 3.08 1owbA1 TYR 87 HD2 -0.56 0.13 -0.13 -0.04 7.15 6.55 1owbA1 TYR 87 HE2 -0.05 0.05 -0.12 -0.04 6.85 6.69 1owbA1 ILE 88 H 0.06 0.58 -0.15 -0.55 8.25 8.19 1owbA1 ILE 88 HA 0.13 0.09 0.21 -0.75 4.18 3.85 1owbA1 ILE 88 HB 0.08 0.07 0.11 -0.04 1.89 2.10 1owbA1 ILE 88 HG12 0.15 -0.08 -0.34 -0.04 1.49 1.17 1owbA1 ILE 88 HG13 0.10 0.26 0.03 -0.04 1.21 1.56 1owbA1 ILE 88 HG23 0.30 -0.02 -0.29 -0.04 0.93 0.88 1owbA1 ILE 88 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.64 1owbA1 LEU 89 H -0.06 0.66 -0.08 -0.55 8.37 8.34 1owbA1 LEU 89 HA -0.06 -0.01 0.33 -0.75 4.35 3.86 1owbA1 LEU 89 HB2 -0.12 0.11 0.07 -0.04 1.64 1.67 1owbA1 LEU 89 HB3 -0.11 -0.05 -0.05 -0.04 1.64 1.38 1owbA1 LEU 89 HG -0.12 0.08 -0.02 -0.04 1.64 1.54 1owbA1 LEU 89 HD13 -0.22 -0.03 -0.21 -0.04 0.93 0.43 1owbA1 LEU 89 HD23 -0.25 -0.03 -0.07 -0.04 0.89 0.49 1owbA1 LEU 90 H -0.18 0.51 -0.18 -0.55 8.37 7.98 1owbA1 LEU 90 HA -0.13 0.03 0.55 -0.75 4.35 4.05 1owbA1 LEU 90 HB2 -0.34 0.06 0.13 -0.04 1.64 1.45 1owbA1 LEU 90 HB3 -0.22 -0.06 0.00 -0.04 1.64 1.33 1owbA1 LEU 90 HG -0.11 0.08 0.07 -0.04 1.64 1.63 1owbA1 LEU 90 HD13 -0.09 -0.03 -0.08 -0.04 0.93 0.68 1owbA1 LEU 90 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1owbA1 ASN 91 H -0.35 0.73 0.03 -0.55 8.53 8.39 1owbA1 ASN 91 HA -0.20 0.19 0.95 -0.75 4.76 4.94 1owbA1 ASN 91 HB2 -0.78 0.09 0.04 -0.04 2.88 2.19 1owbA1 ASN 91 HB3 -0.28 -0.07 0.12 -0.04 2.79 2.52 1owbA1 ASN 91 HD21 -0.24 -0.04 -0.07 -0.04 7.03 6.63 1owbA1 ASN 91 HD22 -0.21 0.02 -0.01 -0.04 7.74 7.50 1owbA1 GLY 92 H -0.10 0.47 -0.10 -0.55 8.43 8.15 1owbA1 GLY 92 HA2 -0.03 0.03 0.34 -0.51 4.01 3.84 1owbA1 GLY 92 HA3 -0.04 0.01 0.38 -0.51 4.01 3.85 1owbA1 GLU 93 H 0.08 0.21 -0.26 -0.55 8.60 8.09 1owbA1 GLU 93 HA 0.21 0.10 0.66 -0.75 4.29 4.51 1owbA1 GLU 93 HB2 0.12 0.02 -0.20 -0.04 2.09 1.99 1owbA1 GLU 93 HB3 0.13 0.06 -0.12 -0.04 1.99 2.02 1owbA1 GLU 93 HG2 0.04 0.12 -0.23 -0.04 2.34 2.23 1owbA1 GLU 93 HG3 0.06 -0.07 -0.04 -0.04 2.34 2.25 1owbA1 LYS 94 H 0.22 0.12 0.10 -0.55 8.42 8.30 1owbA1 LYS 94 HA 0.05 0.07 0.45 -0.75 4.32 4.14 1owbA1 LYS 94 HB2 -0.11 0.02 0.05 -0.04 1.87 1.79 1owbA1 LYS 94 HB3 -0.15 -0.02 0.09 -0.04 1.79 1.67 1owbA1 LYS 94 HG2 0.05 -0.05 0.10 -0.04 1.46 1.53 1owbA1 LYS 94 HG3 -0.04 0.06 -0.14 -0.04 1.46 1.30 1owbA1 LYS 94 HD2 -0.13 -0.00 -0.01 -0.04 1.69 1.50 1owbA1 LYS 94 HD3 -0.17 0.00 0.02 -0.04 1.68 1.49 1owbA1 LYS 94 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 1owbA1 LYS 94 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1owbA1 PRO 95 HA -0.32 0.06 0.43 -0.51 4.44 4.10 1owbA1 PRO 95 HB2 -0.32 0.02 -0.07 -0.04 2.28 1.86 1owbA1 PRO 95 HB3 -1.60 0.08 -0.00 -0.04 2.02 0.45 1owbA1 PRO 95 HG2 -0.15 -0.01 0.03 -0.04 2.03 1.86 1owbA1 PRO 95 HG3 0.02 -0.00 0.07 -0.04 2.03 2.08 1owbA1 PRO 95 HD2 -0.08 0.02 0.23 -0.04 3.68 3.81 1owbA1 PRO 95 HD3 -0.04 0.23 0.20 -0.04 3.65 4.01 1owbA1 THR 96 H -0.12 0.06 0.15 -0.55 8.28 7.83 1owbA1 THR 96 HA -0.04 0.22 0.59 -0.75 4.39 4.40 1owbA1 THR 96 HB -0.01 -0.01 0.17 -0.04 4.32 4.43 1owbA1 THR 96 HG23 -0.00 0.06 0.06 -0.04 1.22 1.30 1owbA1 GLN 97 H -0.01 0.22 0.14 -0.55 8.47 8.27 1owbA1 GLN 97 HA 0.03 0.13 0.36 -0.75 4.36 4.13 1owbA1 GLN 97 HB2 -0.01 0.07 0.15 -0.04 2.15 2.32 1owbA1 GLN 97 HB3 0.01 -0.03 0.14 -0.04 2.02 2.10 1owbA1 GLN 97 HG2 0.02 0.05 0.00 -0.04 2.40 2.43 1owbA1 GLN 97 HG3 0.05 -0.02 -0.12 -0.04 2.39 2.26 1owbA1 GLN 97 HE21 0.12 0.03 -0.00 -0.04 6.97 7.08 1owbA1 GLN 97 HE22 0.15 -0.08 0.04 -0.04 7.69 7.76 1owbA1 GLU 98 H 0.01 0.10 -0.13 -0.55 8.60 8.03 1owbA1 GLU 98 HA 0.03 0.11 0.37 -0.75 4.29 4.05 1owbA1 GLU 98 HB2 0.02 0.04 0.09 -0.04 2.09 2.20 1owbA1 GLU 98 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 1owbA1 GLU 98 HG2 0.03 0.02 -0.19 -0.04 2.34 2.15 1owbA1 GLU 98 HG3 0.02 0.02 0.02 -0.04 2.34 2.37 1owbA1 GLN 99 H -0.01 0.02 -0.20 -0.55 8.47 7.73 1owbA1 GLN 99 HA 0.04 0.10 0.41 -0.75 4.36 4.16 1owbA1 GLN 99 HB2 -0.16 -0.19 0.17 -0.04 2.15 1.93 1owbA1 GLN 99 HB3 -0.19 0.10 0.02 -0.04 2.02 1.91 1owbA1 GLN 99 HG2 0.08 0.08 0.04 -0.04 2.40 2.56 1owbA1 GLN 99 HG3 0.02 -0.08 0.06 -0.04 2.39 2.34 1owbA1 GLN 99 HE21 0.09 0.08 -0.01 -0.04 6.97 7.09 1owbA1 GLN 99 HE22 0.08 0.01 0.00 -0.04 7.69 7.75 1owbA1 TYR 100 H 0.04 0.60 -0.32 -0.55 8.29 8.06 1owbA1 TYR 100 HA -0.05 0.05 0.51 -0.75 4.56 4.31 1owbA1 TYR 100 HB2 -0.14 0.04 -0.03 -0.04 3.06 2.89 1owbA1 TYR 100 HB3 -0.05 0.11 0.09 -0.04 2.98 3.10 1owbA1 TYR 100 HD2 -0.01 0.05 -0.08 -0.04 7.15 7.06 1owbA1 TYR 100 HE2 0.07 -0.05 -0.14 -0.04 6.85 6.68 1owbA1 ASP 101 H 0.09 0.64 -0.03 -0.55 8.40 8.56 1owbA1 ASP 101 HA -0.01 0.01 0.41 -0.75 4.63 4.28 1owbA1 ASP 101 HB2 0.04 0.10 0.23 -0.04 2.71 3.03 1owbA1 ASP 101 HB3 0.02 -0.02 0.00 -0.04 2.70 2.66 1owbA1 GLU 102 H 0.03 0.56 -0.09 -0.55 8.60 8.56 1owbA1 GLU 102 HA -0.00 0.03 0.39 -0.75 4.29 3.95 1owbA1 GLU 102 HB2 0.08 0.06 0.11 -0.04 2.09 2.30 1owbA1 GLU 102 HB3 0.05 -0.00 0.03 -0.04 1.99 2.03 1owbA1 GLU 102 HG2 0.02 -0.01 0.02 -0.04 2.34 2.32 1owbA1 GLU 102 HG3 0.03 0.02 0.07 -0.04 2.34 2.41 1owbA1 PHE 103 H 0.15 0.35 -0.37 -0.55 8.34 7.92 1owbA1 PHE 103 HA 0.11 0.05 0.45 -0.75 4.62 4.48 1owbA1 PHE 103 HB2 0.23 0.11 0.16 -0.04 3.15 3.61 1owbA1 PHE 103 HB3 -0.09 0.03 0.21 -0.04 3.06 3.17 1owbA1 PHE 103 HD2 0.22 -0.02 -0.02 -0.04 7.28 7.42 1owbA1 PHE 103 HE2 -0.03 0.06 0.01 -0.04 7.38 7.38 1owbA1 PHE 103 HZ -0.06 -0.00 -0.13 -0.04 7.32 7.09 1owbA1 LYS 104 H -0.20 0.70 0.01 -0.55 8.42 8.38 1owbA1 LYS 104 HA -0.27 -0.04 0.41 -0.75 4.32 3.68 1owbA1 LYS 104 HB2 -0.57 -0.05 0.12 -0.04 1.87 1.33 1owbA1 LYS 104 HB3 -0.22 0.14 0.17 -0.04 1.79 1.84 1owbA1 LYS 104 HG2 -0.04 0.03 -0.04 -0.04 1.46 1.37 1owbA1 LYS 104 HG3 -0.06 -0.00 -0.08 -0.04 1.46 1.28 1owbA1 LYS 104 HD2 -0.04 -0.06 0.06 -0.04 1.69 1.60 1owbA1 LYS 104 HD3 0.05 -0.02 0.02 -0.04 1.68 1.68 1owbA1 LYS 104 HE2 0.09 0.08 0.01 -0.04 2.99 3.12 1owbA1 LYS 104 HE3 0.07 0.10 0.02 -0.04 2.99 3.14 1owbA1 THR 105 H -0.09 0.56 -0.19 -0.55 8.28 8.01 1owbA1 THR 105 HA -0.06 0.02 0.41 -0.75 4.39 4.00 1owbA1 THR 105 HB -0.05 0.08 0.12 -0.04 4.32 4.43 1owbA1 THR 105 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.97 1owbA1 THR 106 H -0.14 0.45 -0.21 -0.55 8.28 7.82 1owbA1 THR 106 HA -0.12 0.02 0.36 -0.75 4.39 3.90 1owbA1 THR 106 HB -0.54 0.09 0.13 -0.04 4.32 3.95 1owbA1 THR 106 HG23 -0.83 -0.02 -0.06 -0.04 1.22 0.28 1owbA1 VAL 107 H -0.18 0.40 -0.21 -0.55 8.24 7.70 1owbA1 VAL 107 HA 0.08 0.06 0.34 -0.75 4.13 3.85 1owbA1 VAL 107 HB -0.12 0.06 0.17 -0.04 2.12 2.19 1owbA1 VAL 107 HG13 0.15 -0.03 -0.13 -0.04 0.97 0.92 1owbA1 VAL 107 HG23 -0.38 0.05 0.02 -0.04 0.95 0.60 1owbA1 THR 108 H -0.04 0.57 -0.09 -0.55 8.28 8.16 1owbA1 THR 108 HA 0.03 -0.01 0.32 -0.75 4.39 3.97 1owbA1 THR 108 HB -0.03 0.08 0.15 -0.04 4.32 4.47 1owbA1 THR 108 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.18 1owbA1 LEU 109 H -0.09 0.47 -0.26 -0.55 8.37 7.94 1owbA1 LEU 109 HA -0.13 0.08 0.68 -0.75 4.35 4.23 1owbA1 LEU 109 HB2 -0.21 0.13 0.12 -0.04 1.64 1.63 1owbA1 LEU 109 HB3 -0.33 -0.05 0.22 -0.04 1.64 1.44 1owbA1 LEU 109 HG -0.11 -0.05 0.03 -0.04 1.64 1.46 1owbA1 LEU 109 HD13 -0.07 -0.03 -0.13 -0.04 0.93 0.66 1owbA1 LEU 109 HD23 -0.08 0.02 0.02 -0.04 0.89 0.81 1owbA1 HIS 110 H 0.00 0.34 -0.47 -0.55 8.41 7.75 1owbA1 HIS 110 HA 0.00 0.10 0.64 -0.75 4.63 4.62 1owbA1 HIS 110 HB2 0.01 0.14 -0.02 -0.04 3.26 3.35 1owbA1 HIS 110 HB3 0.00 -0.07 0.12 -0.04 3.20 3.21 1owbA1 HIS 110 HD2 -0.12 0.22 -0.07 -0.04 6.97 6.96 1owbA1 HIS 110 HE1 -0.02 -0.08 0.01 -0.04 7.75 7.61 1owbA1 THR 111 H 0.02 0.19 0.01 -0.55 8.28 7.95 1owbA1 THR 111 HA 0.05 0.13 0.21 -0.75 4.39 4.03 1owbA1 THR 111 HB -0.00 -0.04 0.03 -0.04 4.32 4.26 1owbA1 THR 111 HG23 0.03 0.06 0.08 -0.04 1.22 1.34 1owbA1 MET 112 H 0.04 0.04 -0.14 -0.55 8.47 7.86 1owbA1 MET 112 HA 0.05 0.07 0.61 -0.75 4.52 4.49 1owbA1 MET 112 HB2 0.09 -0.02 0.06 -0.04 2.15 2.24 1owbA1 MET 112 HB3 0.05 -0.02 0.03 -0.04 2.03 2.06 1owbA1 MET 112 HG2 0.12 0.13 -0.18 -0.04 2.63 2.65 1owbA1 MET 112 HG3 0.25 0.00 0.04 -0.04 2.56 2.81 1owbA1 MET 112 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.98 1owbA1 ILE 113 H 0.02 0.11 0.11 -0.55 8.25 7.95 1owbA1 ILE 113 HA 0.11 0.19 0.65 -0.75 4.18 4.38 1owbA1 ILE 113 HB 0.04 -0.08 0.06 -0.04 1.89 1.87 1owbA1 ILE 113 HG12 -0.04 0.00 -0.02 -0.04 1.49 1.39 1owbA1 ILE 113 HG13 -0.00 0.06 -0.44 -0.04 1.21 0.79 1owbA1 ILE 113 HG23 0.02 0.03 -0.02 -0.04 0.93 0.93 1owbA1 ILE 113 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 1owbA1 HIS 114 H 0.16 0.13 0.11 -0.55 8.41 8.26 1owbA1 HIS 114 HA 0.03 0.09 0.42 -0.75 4.63 4.41 1owbA1 HIS 114 HB2 -0.01 0.12 0.14 -0.04 3.26 3.46 1owbA1 HIS 114 HB3 -0.23 -0.09 0.12 -0.04 3.20 2.96 1owbA1 HIS 114 HD2 0.05 0.07 0.03 -0.04 6.97 7.08 1owbA1 HIS 114 HE1 0.06 0.07 0.01 -0.04 7.75 7.85 1owbA1 GLU 115 H -0.26 0.19 0.19 -0.55 8.60 8.17 1owbA1 GLU 115 HA 0.04 0.13 0.37 -0.75 4.29 4.07 1owbA1 GLU 115 HB2 -0.11 -0.03 0.11 -0.04 2.09 2.02 1owbA1 GLU 115 HB3 0.03 0.04 0.01 -0.04 1.99 2.03 1owbA1 GLU 115 HG2 -0.02 0.02 0.09 -0.04 2.34 2.40 1owbA1 GLU 115 HG3 -0.00 0.02 0.04 -0.04 2.34 2.35 1owbA1 GLN 116 H 0.49 0.06 -0.31 -0.55 8.47 8.16 1owbA1 GLN 116 HA 0.15 0.12 0.42 -0.75 4.36 4.30 1owbA1 GLN 116 HB2 0.37 -0.00 0.05 -0.04 2.15 2.52 1owbA1 GLN 116 HB3 0.21 -0.01 -0.02 -0.04 2.02 2.16 1owbA1 GLN 116 HG2 0.26 0.02 -0.04 -0.04 2.40 2.60 1owbA1 GLN 116 HG3 0.41 0.03 -0.12 -0.04 2.39 2.66 1owbA1 GLN 116 HE21 0.11 0.03 -0.01 -0.04 6.97 7.05 1owbA1 GLN 116 HE22 0.18 0.01 -0.02 -0.04 7.69 7.82 1owbA1 ILE 117 H -0.13 0.26 -0.29 -0.55 8.25 7.55 1owbA1 ILE 117 HA -0.74 0.08 0.38 -0.75 4.18 3.14 1owbA1 ILE 117 HB -0.21 0.13 0.02 -0.04 1.89 1.78 1owbA1 ILE 117 HG12 -2.13 0.03 -0.02 -0.04 1.49 -0.67 1owbA1 ILE 117 HG13 -0.66 -0.11 0.04 -0.04 1.21 0.44 1owbA1 ILE 117 HG23 -0.31 0.00 -0.09 -0.04 0.93 0.49 1owbA1 ILE 117 HD13 -0.49 -0.03 0.03 -0.04 0.88 0.35 1owbA1 THR 118 H 0.02 0.28 -0.27 -0.55 8.28 7.76 1owbA1 THR 118 HA 0.18 0.02 0.29 -0.75 4.39 4.12 1owbA1 THR 118 HB 0.12 0.19 0.13 -0.04 4.32 4.72 1owbA1 THR 118 HG23 0.32 -0.00 -0.10 -0.04 1.22 1.40 1owbA1 ARG 119 H 0.15 0.29 -0.45 -0.55 8.46 7.90 1owbA1 ARG 119 HA 0.56 0.04 0.32 -0.75 4.34 4.51 1owbA1 ARG 119 HB2 0.14 0.00 0.08 -0.04 1.90 2.08 1owbA1 ARG 119 HB3 0.15 0.08 -0.00 -0.04 1.80 1.98 1owbA1 ARG 119 HG2 0.15 -0.00 0.06 -0.04 1.67 1.84 1owbA1 ARG 119 HG3 0.12 -0.01 0.05 -0.04 1.67 1.79 1owbA1 ARG 119 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.20 1owbA1 ARG 119 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 1owbA1 LEU 120 H 0.13 0.53 -0.47 -0.55 8.37 8.01 1owbA1 LEU 120 HA 0.08 0.04 0.41 -0.75 4.35 4.13 1owbA1 LEU 120 HB2 -0.05 0.16 0.10 -0.04 1.64 1.81 1owbA1 LEU 120 HB3 0.05 -0.06 -0.08 -0.04 1.64 1.51 1owbA1 LEU 120 HG 0.14 0.05 0.06 -0.04 1.64 1.85 1owbA1 LEU 120 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.99 1owbA1 LEU 120 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 1owbA1 PHE 121 H 0.25 0.34 -0.11 -0.55 8.34 8.26 1owbA1 PHE 121 HA -0.12 -0.01 0.36 -0.75 4.62 4.09 1owbA1 PHE 121 HB2 -0.40 0.14 0.10 -0.04 3.15 2.94 1owbA1 PHE 121 HB3 -0.73 0.03 -0.05 -0.04 3.06 2.27 1owbA1 PHE 121 HD2 -0.28 0.10 0.00 -0.04 7.28 7.06 1owbA1 PHE 121 HE2 -0.25 -0.02 -0.11 -0.04 7.38 6.95 1owbA1 PHE 121 HZ -0.25 -0.04 0.01 -0.04 7.32 7.00 1owbA1 HIS 122 H -0.07 0.19 -0.43 -0.55 8.41 7.55 1owbA1 HIS 122 HA 0.21 0.10 0.33 -0.75 4.63 4.52 1owbA1 HIS 122 HB2 0.09 0.13 0.02 -0.04 3.26 3.47 1owbA1 HIS 122 HB3 0.12 -0.04 0.10 -0.04 3.20 3.34 1owbA1 HIS 122 HD2 0.17 0.03 -0.03 -0.04 6.97 7.09 1owbA1 HIS 122 HE1 0.07 -0.05 -0.11 -0.04 7.75 7.62 1owbA1 ALA 123 H 0.10 0.43 -0.52 -0.55 8.40 7.87 1owbA1 ALA 123 HA 0.06 0.10 0.73 -0.75 4.34 4.48 1owbA1 ALA 123 HB3 -0.08 -0.00 0.06 -0.04 1.41 1.34 1owbA1 PHE 124 H 0.23 0.38 -0.11 -0.55 8.34 8.29 1owbA1 PHE 124 HA 0.05 0.00 0.60 -0.75 4.62 4.51 1owbA1 PHE 124 HB2 -0.05 0.28 0.09 -0.04 3.15 3.43 1owbA1 PHE 124 HB3 0.10 -0.05 0.02 -0.04 3.06 3.09 1owbA1 PHE 124 HD2 -0.11 0.05 0.04 -0.04 7.28 7.22 1owbA1 PHE 124 HE2 -0.15 -0.03 -0.14 -0.04 7.38 7.02 1owbA1 PHE 124 HZ -0.13 -0.07 -0.08 -0.04 7.32 7.00 1owbA1 ARG 125 H 0.27 0.03 0.12 -0.55 8.46 8.32 1owbA1 ARG 125 HA 0.16 0.14 0.51 -0.75 4.34 4.40 1owbA1 ARG 125 HB2 0.14 -0.05 0.09 -0.04 1.90 2.04 1owbA1 ARG 125 HB3 0.09 -0.05 0.07 -0.04 1.80 1.87 1owbA1 ARG 125 HG2 0.07 0.06 0.01 -0.04 1.67 1.77 1owbA1 ARG 125 HG3 0.10 0.02 0.05 -0.04 1.67 1.80 1owbA1 ARG 125 HD2 0.05 0.03 0.00 -0.04 3.22 3.26 1owbA1 ARG 125 HD3 0.09 -0.03 0.01 -0.04 3.22 3.24 1owbA1 ARG 126 H 0.06 0.16 0.16 -0.55 8.46 8.28 1owbA1 ARG 126 HA -0.32 0.19 0.37 -0.75 4.34 3.83 1owbA1 ARG 126 HB2 -0.07 -0.09 0.04 -0.04 1.90 1.74 1owbA1 ARG 126 HB3 -0.22 0.13 0.09 -0.04 1.80 1.76 1owbA1 ARG 126 HG2 -0.03 -0.07 0.12 -0.04 1.67 1.64 1owbA1 ARG 126 HG3 -0.11 -0.02 0.05 -0.04 1.67 1.55 1owbA1 ARG 126 HD2 -0.56 0.05 -0.03 -0.04 3.22 2.65 1owbA1 ARG 126 HD3 -0.12 -0.03 0.02 -0.04 3.22 3.05 1owbA1 ASP 127 H 0.05 -0.08 -0.43 -0.55 8.40 7.39 1owbA1 ASP 127 HA 0.01 0.27 0.64 -0.75 4.63 4.79 1owbA1 ASP 127 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 1owbA1 ASP 127 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 1owbA1 SER 128 H 0.13 0.51 -0.43 -0.55 8.46 8.12 1owbA1 SER 128 HA 0.14 -0.05 0.39 -0.75 4.49 4.21 1owbA1 SER 128 HB2 0.16 0.12 -0.08 -0.04 3.95 4.11 1owbA1 SER 128 HB3 0.14 -0.10 -0.03 -0.04 3.93 3.90 1owbA1 HIS 129 H 0.22 0.05 0.15 -0.55 8.41 8.29 1owbA1 HIS 129 HA 0.05 0.22 0.55 -0.75 4.63 4.70 1owbA1 HIS 129 HB2 0.16 0.10 0.16 -0.04 3.26 3.65 1owbA1 HIS 129 HB3 0.15 -0.15 0.21 -0.04 3.20 3.37 1owbA1 HIS 129 HD2 0.30 0.05 0.02 -0.04 6.97 7.30 1owbA1 HIS 129 HE1 -0.05 0.36 0.15 -0.04 7.75 8.16 1owbA1 PRO 130 HA 0.02 0.11 0.29 -0.51 4.44 4.35 1owbA1 PRO 130 HB2 0.04 -0.01 -0.12 -0.04 2.28 2.15 1owbA1 PRO 130 HB3 0.07 0.21 -0.10 -0.04 2.02 2.16 1owbA1 PRO 130 HG2 0.02 0.04 -0.06 -0.04 2.03 1.99 1owbA1 PRO 130 HG3 0.00 0.07 -0.05 -0.04 2.03 2.01 1owbA1 PRO 130 HD2 -0.27 0.00 0.26 -0.04 3.68 3.62 1owbA1 PRO 130 HD3 -0.00 0.38 0.21 -0.04 3.65 4.19 1owbA1 MET 131 H 0.41 0.12 -0.41 -0.55 8.47 8.05 1owbA1 MET 131 HA -0.37 0.10 0.50 -0.75 4.52 3.99 1owbA1 MET 131 HB2 -0.41 0.08 0.05 -0.04 2.15 1.83 1owbA1 MET 131 HB3 -1.63 -0.00 0.02 -0.04 2.03 0.38 1owbA1 MET 131 HG2 -1.13 -0.01 -0.07 -0.04 2.63 1.38 1owbA1 MET 131 HG3 -2.60 0.01 -0.20 -0.04 2.56 -0.26 1owbA1 MET 131 HE3 -0.12 -0.01 -0.25 -0.04 2.10 1.67 1owbA1 ALA 132 H -0.33 0.36 -0.08 -0.55 8.40 7.80 1owbA1 ALA 132 HA -0.19 0.07 0.48 -0.75 4.34 3.94 1owbA1 ALA 132 HB3 0.14 0.03 0.09 -0.04 1.41 1.63 1owbA1 VAL 133 H -0.21 0.36 -0.30 -0.55 8.24 7.55 1owbA1 VAL 133 HA -0.93 0.07 0.46 -0.75 4.13 2.98 1owbA1 VAL 133 HB -0.24 0.13 0.04 -0.04 2.12 2.01 1owbA1 VAL 133 HG13 -0.81 0.01 -0.09 -0.04 0.97 0.04 1owbA1 VAL 133 HG23 -0.27 0.04 -0.15 -0.04 0.95 0.52 1owbA1 MET 134 H -0.26 0.38 -0.23 -0.55 8.47 7.81 1owbA1 MET 134 HA -0.18 0.05 0.35 -0.75 4.52 3.97 1owbA1 MET 134 HB2 -0.14 0.13 0.15 -0.04 2.15 2.25 1owbA1 MET 134 HB3 -0.24 0.09 0.16 -0.04 2.03 2.00 1owbA1 MET 134 HG2 -0.09 -0.02 -0.03 -0.04 2.63 2.45 1owbA1 MET 134 HG3 -0.08 -0.05 -0.18 -0.04 2.56 2.22 1owbA1 MET 134 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.99 1owbA1 CYS 135 H -0.24 0.48 -0.22 -0.55 8.50 7.97 1owbA1 CYS 135 HA -0.07 0.01 0.41 -0.75 4.58 4.18 1owbA1 CYS 135 HB2 -0.05 0.10 0.07 -0.04 2.97 3.06 1owbA1 CYS 135 HB3 0.02 -0.02 0.01 -0.04 2.97 2.93 1owbA1 GLY 136 H -0.15 0.28 -0.54 -0.55 8.43 7.48 1owbA1 GLY 136 HA2 0.08 0.01 0.36 -0.51 4.01 3.95 1owbA1 GLY 136 HA3 0.14 0.09 0.27 -0.51 4.01 3.99 1owbA1 ILE 137 H -0.27 0.62 -0.07 -0.55 8.25 7.98 1owbA1 ILE 137 HA -0.13 0.05 0.41 -0.75 4.18 3.77 1owbA1 ILE 137 HB -0.28 0.05 0.07 -0.04 1.89 1.69 1owbA1 ILE 137 HG12 -0.80 0.28 0.04 -0.04 1.49 0.96 1owbA1 ILE 137 HG13 -1.86 -0.00 -0.05 -0.04 1.21 -0.75 1owbA1 ILE 137 HG23 -0.18 -0.01 -0.12 -0.04 0.93 0.57 1owbA1 ILE 137 HD13 -0.62 -0.00 -0.16 -0.04 0.88 0.06 1owbA1 THR 138 H -0.08 0.57 -0.11 -0.55 8.28 8.12 1owbA1 THR 138 HA 0.01 0.01 0.37 -0.75 4.39 4.03 1owbA1 THR 138 HB -0.00 0.07 0.08 -0.04 4.32 4.42 1owbA1 THR 138 HG23 0.07 0.00 -0.09 -0.04 1.22 1.16 1owbA1 GLY 139 H 0.00 0.49 -0.34 -0.55 8.43 8.03 1owbA1 GLY 139 HA2 0.04 0.00 0.47 -0.51 4.01 4.02 1owbA1 GLY 139 HA3 0.03 0.10 0.28 -0.51 4.01 3.91 1owbA1 ALA 140 H 0.03 0.34 -0.56 -0.55 8.40 7.66 1owbA1 ALA 140 HA 0.04 0.07 0.67 -0.75 4.34 4.36 1owbA1 ALA 140 HB3 0.11 0.05 0.10 -0.04 1.41 1.63 1owbA1 LEU 141 H 0.04 0.32 -0.35 -0.55 8.37 7.83 1owbA1 LEU 141 HA -0.01 0.04 0.40 -0.75 4.35 4.03 1owbA1 LEU 141 HB2 -0.04 0.14 0.08 -0.04 1.64 1.78 1owbA1 LEU 141 HB3 -0.38 -0.07 0.00 -0.04 1.64 1.15 1owbA1 LEU 141 HG -0.01 0.15 0.06 -0.04 1.64 1.80 1owbA1 LEU 141 HD13 0.06 0.00 -0.02 -0.04 0.93 0.93 1owbA1 LEU 141 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 1owbA1 ALA 142 H 0.07 0.24 -0.37 -0.55 8.40 7.80 1owbA1 ALA 142 HA 0.22 0.06 0.28 -0.75 4.34 4.15 1owbA1 ALA 142 HB3 0.15 0.02 -0.01 -0.04 1.41 1.52 1owbA1 ALA 143 H -0.07 0.27 -0.36 -0.55 8.40 7.69 1owbA1 ALA 143 HA -0.10 0.06 0.39 -0.75 4.34 3.93 1owbA1 ALA 143 HB3 -0.40 0.04 0.04 -0.04 1.41 1.06 1owbA1 PHE 144 H -0.12 0.24 -0.38 -0.55 8.34 7.53 1owbA1 PHE 144 HA -0.21 0.13 0.71 -0.75 4.62 4.50 1owbA1 PHE 144 HB2 -0.85 0.09 0.11 -0.04 3.15 2.46 1owbA1 PHE 144 HB3 -0.65 -0.08 0.02 -0.04 3.06 2.31 1owbA1 PHE 144 HD2 -0.31 0.04 0.00 -0.04 7.28 6.97 1owbA1 PHE 144 HE2 -0.10 0.02 -0.14 -0.04 7.38 7.12 1owbA1 PHE 144 HZ -0.06 0.05 -0.11 -0.04 7.32 7.17 1owbA1 TYR 145 H -0.25 0.64 0.05 -0.55 8.29 8.18 1owbA1 TYR 145 HA -0.20 0.12 0.73 -0.75 4.56 4.46 1owbA1 TYR 145 HB2 -0.59 0.05 0.11 -0.04 3.06 2.59 1owbA1 TYR 145 HB3 -0.04 -0.06 0.13 -0.04 2.98 2.97 1owbA1 TYR 145 HD2 -0.60 0.00 -0.05 -0.04 7.15 6.47 1owbA1 TYR 145 HE2 -0.14 0.01 -0.02 -0.04 6.85 6.66 1owbA1 HIS 146 H -0.47 0.39 -0.58 -0.55 8.41 7.21 1owbA1 HIS 146 HA 0.11 0.10 0.43 -0.75 4.63 4.53 1owbA1 HIS 146 HB2 0.03 -0.05 0.09 -0.04 3.26 3.30 1owbA1 HIS 146 HB3 0.00 0.13 0.03 -0.04 3.20 3.32 1owbA1 HIS 146 HD2 -0.09 0.37 0.00 -0.04 6.97 7.21 1owbA1 HIS 146 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.66 1owbA1 ASP 147 H -0.12 0.08 -0.54 -0.55 8.40 7.28 1owbA1 ASP 147 HA 0.07 0.16 0.65 -0.75 4.63 4.76 1owbA1 ASP 147 HB2 -0.02 0.00 0.13 -0.04 2.71 2.78 1owbA1 ASP 147 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 1owbA1 SER 148 H 0.06 0.38 -0.37 -0.55 8.46 7.99 1owbA1 SER 148 HA -0.91 0.08 0.66 -0.75 4.49 3.57 1owbA1 SER 148 HB2 -0.07 0.08 0.26 -0.04 3.95 4.18 1owbA1 SER 148 HB3 -0.15 0.03 -0.13 -0.04 3.93 3.65 1owbA1 LEU 149 H 0.14 0.22 -0.10 -0.55 8.37 8.09 1owbA1 LEU 149 HA 0.08 0.19 0.87 -0.75 4.35 4.74 1owbA1 LEU 149 HB2 0.16 0.07 0.05 -0.04 1.64 1.88 1owbA1 LEU 149 HB3 0.13 -0.02 0.19 -0.04 1.64 1.90 1owbA1 LEU 149 HG 0.22 -0.02 -0.00 -0.04 1.64 1.80 1owbA1 LEU 149 HD13 0.16 0.06 0.02 -0.04 0.93 1.14 1owbA1 LEU 149 HD23 0.31 -0.01 -0.04 -0.04 0.89 1.12 1owbA1 ASP 150 H 0.64 0.07 -0.17 -0.55 8.40 8.40 1owbA1 ASP 150 HA 0.13 0.17 0.71 -0.75 4.63 4.88 1owbA1 ASP 150 HB2 0.10 0.06 0.08 -0.04 2.71 2.91 1owbA1 ASP 150 HB3 -0.30 -0.04 0.19 -0.04 2.70 2.51 1owbA1 VAL 151 H 0.16 0.40 0.13 -0.55 8.24 8.38 1owbA1 VAL 151 HA 0.15 0.06 0.25 -0.75 4.13 3.83 1owbA1 VAL 151 HB 0.54 0.03 0.03 -0.04 2.12 2.69 1owbA1 VAL 151 HG13 0.29 0.06 0.00 -0.04 0.97 1.28 1owbA1 VAL 151 HG23 0.27 -0.01 -0.06 -0.04 0.95 1.11 1owbA1 ASN 152 H 0.04 0.02 -0.31 -0.55 8.53 7.73 1owbA1 ASN 152 HA -0.02 0.20 0.48 -0.75 4.76 4.66 1owbA1 ASN 152 HB2 0.04 -0.00 0.03 -0.04 2.88 2.90 1owbA1 ASN 152 HB3 -0.01 -0.04 -0.05 -0.04 2.79 2.65 1owbA1 ASN 152 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1owbA1 ASN 152 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.62 1owbA1 ASN 153 H -0.07 0.39 -0.42 -0.55 8.53 7.88 1owbA1 ASN 153 HA -0.11 0.18 0.71 -0.75 4.76 4.79 1owbA1 ASN 153 HB2 -0.32 -0.02 0.08 -0.04 2.88 2.58 1owbA1 ASN 153 HB3 -0.46 0.05 0.22 -0.04 2.79 2.55 1owbA1 ASN 153 HD21 -0.16 0.01 0.03 -0.04 7.03 6.87 1owbA1 ASN 153 HD22 -0.32 0.03 0.03 -0.04 7.74 7.45 1owbA1 PRO 154 HA -0.06 0.13 0.38 -0.51 4.44 4.38 1owbA1 PRO 154 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 1owbA1 PRO 154 HB3 -0.04 0.11 0.11 -0.04 2.02 2.16 1owbA1 PRO 154 HG2 -0.02 -0.11 0.13 -0.04 2.03 2.00 1owbA1 PRO 154 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 1owbA1 PRO 154 HD2 -0.06 0.05 0.33 -0.04 3.68 3.96 1owbA1 PRO 154 HD3 -0.05 0.33 0.24 -0.04 3.65 4.12 1owbA1 ARG 155 H 0.03 0.14 -0.12 -0.55 8.46 7.96 1owbA1 ARG 155 HA 0.09 0.11 0.56 -0.75 4.34 4.34 1owbA1 ARG 155 HB2 0.14 0.01 0.06 -0.04 1.90 2.06 1owbA1 ARG 155 HB3 0.12 0.03 0.04 -0.04 1.80 1.95 1owbA1 ARG 155 HG2 0.06 0.04 0.03 -0.04 1.67 1.76 1owbA1 ARG 155 HG3 0.06 0.02 0.01 -0.04 1.67 1.72 1owbA1 ARG 155 HD2 0.03 0.04 0.02 -0.04 3.22 3.27 1owbA1 ARG 155 HD3 0.02 -0.09 0.06 -0.04 3.22 3.18 1owbA1 HIS 156 H 0.19 0.19 -0.24 -0.55 8.41 8.01 1owbA1 HIS 156 HA 0.06 0.04 0.51 -0.75 4.63 4.48 1owbA1 HIS 156 HB2 0.04 0.42 0.13 -0.04 3.26 3.81 1owbA1 HIS 156 HB3 0.06 -0.01 -0.25 -0.04 3.20 2.96 1owbA1 HIS 156 HD2 0.04 -0.15 -0.08 -0.04 6.97 6.74 1owbA1 HIS 156 HE1 0.07 0.03 -0.02 -0.04 7.75 7.78 1owbA1 ARG 157 H 0.11 0.45 -0.17 -0.55 8.46 8.30 1owbA1 ARG 157 HA 0.39 0.05 0.41 -0.75 4.34 4.43 1owbA1 ARG 157 HB2 -0.02 0.13 0.11 -0.04 1.90 2.08 1owbA1 ARG 157 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.69 1owbA1 ARG 157 HG2 -0.35 -0.06 0.02 -0.04 1.67 1.24 1owbA1 ARG 157 HG3 -0.21 0.15 -0.09 -0.04 1.67 1.48 1owbA1 ARG 157 HD2 -0.28 -0.04 -0.01 -0.04 3.22 2.85 1owbA1 ARG 157 HD3 -0.72 -0.07 0.01 -0.04 3.22 2.40 1owbA1 GLU 158 H 0.10 0.33 -0.26 -0.55 8.60 8.23 1owbA1 GLU 158 HA 0.05 0.06 0.47 -0.75 4.29 4.13 1owbA1 GLU 158 HB2 0.11 0.07 0.13 -0.04 2.09 2.36 1owbA1 GLU 158 HB3 0.14 0.08 0.21 -0.04 1.99 2.37 1owbA1 GLU 158 HG2 0.48 -0.03 -0.31 -0.04 2.34 2.44 1owbA1 GLU 158 HG3 0.37 -0.01 0.01 -0.04 2.34 2.67 1owbA1 ILE 159 H 0.12 0.63 0.02 -0.55 8.25 8.46 1owbA1 ILE 159 HA 0.12 0.03 0.45 -0.75 4.18 4.03 1owbA1 ILE 159 HB 0.02 0.07 0.17 -0.04 1.89 2.11 1owbA1 ILE 159 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 1owbA1 ILE 159 HG13 0.08 0.11 0.14 -0.04 1.21 1.50 1owbA1 ILE 159 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.70 1owbA1 ILE 159 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1owbA1 ALA 160 H 0.05 0.59 -0.21 -0.55 8.40 8.28 1owbA1 ALA 160 HA 0.07 -0.03 0.43 -0.75 4.34 4.06 1owbA1 ALA 160 HB3 -0.28 0.04 0.13 -0.04 1.41 1.26 1owbA1 ALA 161 H 0.02 0.35 -0.47 -0.55 8.40 7.76 1owbA1 ALA 161 HA -0.05 0.01 0.50 -0.75 4.34 4.04 1owbA1 ALA 161 HB3 -0.14 0.06 0.15 -0.04 1.41 1.44 1owbA1 PHE 162 H 0.02 0.57 -0.01 -0.55 8.34 8.37 1owbA1 PHE 162 HA 0.01 -0.02 0.38 -0.75 4.62 4.24 1owbA1 PHE 162 HB2 -0.08 0.08 0.11 -0.04 3.15 3.21 1owbA1 PHE 162 HB3 -0.06 0.03 -0.07 -0.04 3.06 2.92 1owbA1 PHE 162 HD2 -0.04 0.04 -0.09 -0.04 7.28 7.15 1owbA1 PHE 162 HE2 -0.03 -0.02 -0.02 -0.04 7.38 7.27 1owbA1 PHE 162 HZ 0.29 -0.03 -0.02 -0.04 7.32 7.52 1owbA1 ARG 163 H 0.05 0.54 -0.23 -0.55 8.46 8.27 1owbA1 ARG 163 HA -0.04 0.11 0.47 -0.75 4.34 4.13 1owbA1 ARG 163 HB2 0.03 0.03 0.18 -0.04 1.90 2.10 1owbA1 ARG 163 HB3 -0.23 -0.07 -0.02 -0.04 1.80 1.44 1owbA1 ARG 163 HG2 -0.34 -0.01 0.03 -0.04 1.67 1.31 1owbA1 ARG 163 HG3 -0.17 0.15 0.05 -0.04 1.67 1.66 1owbA1 ARG 163 HD2 -0.12 -0.02 -0.18 -0.04 3.22 2.86 1owbA1 ARG 163 HD3 -0.86 -0.05 -0.03 -0.04 3.22 2.24 1owbA1 LEU 164 H 0.08 0.50 -0.17 -0.55 8.37 8.23 1owbA1 LEU 164 HA 0.11 -0.03 0.34 -0.75 4.35 4.02 1owbA1 LEU 164 HB2 0.04 0.19 0.19 -0.04 1.64 2.02 1owbA1 LEU 164 HB3 0.09 -0.05 -0.03 -0.04 1.64 1.61 1owbA1 LEU 164 HG 0.27 -0.02 0.03 -0.04 1.64 1.89 1owbA1 LEU 164 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.70 1owbA1 LEU 164 HD23 0.18 -0.02 0.01 -0.04 0.89 1.02 1owbA1 LEU 165 H 0.07 0.58 -0.13 -0.55 8.37 8.34 1owbA1 LEU 165 HA 0.15 -0.01 0.36 -0.75 4.35 4.09 1owbA1 LEU 165 HB2 0.03 0.23 0.16 -0.04 1.64 2.02 1owbA1 LEU 165 HB3 0.10 -0.01 -0.03 -0.04 1.64 1.65 1owbA1 LEU 165 HG 0.04 -0.08 -0.01 -0.04 1.64 1.54 1owbA1 LEU 165 HD13 0.06 0.00 -0.04 -0.04 0.93 0.90 1owbA1 LEU 165 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1owbA1 SER 166 H 0.14 0.58 -0.16 -0.55 8.46 8.48 1owbA1 SER 166 HA 0.21 -0.06 0.38 -0.75 4.49 4.26 1owbA1 SER 166 HB2 0.13 0.18 0.06 -0.04 3.95 4.28 1owbA1 SER 166 HB3 0.11 -0.13 -0.58 -0.04 3.93 3.29 1owbA1 LYS 167 H 0.08 0.53 -0.10 -0.55 8.42 8.38 1owbA1 LYS 167 HA 0.02 0.18 0.81 -0.75 4.32 4.58 1owbA1 LYS 167 HB2 0.05 0.04 0.05 -0.04 1.87 1.97 1owbA1 LYS 167 HB3 0.05 -0.17 0.05 -0.04 1.79 1.68 1owbA1 LYS 167 HG2 0.06 0.05 -0.21 -0.04 1.46 1.31 1owbA1 LYS 167 HG3 0.06 0.14 0.09 -0.04 1.46 1.70 1owbA1 LYS 167 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 1owbA1 LYS 167 HD3 0.13 -0.20 -0.05 -0.04 1.68 1.51 1owbA1 LYS 167 HE2 -0.02 0.06 0.09 -0.04 2.99 3.08 1owbA1 LYS 167 HE3 -0.17 -0.17 0.01 -0.04 2.99 2.62 1owbA1 MET 168 H 0.07 0.59 -0.06 -0.55 8.47 8.53 1owbA1 MET 168 HA 0.03 -0.05 0.38 -0.75 4.52 4.13 1owbA1 MET 168 HB2 0.08 0.14 0.12 -0.04 2.15 2.45 1owbA1 MET 168 HB3 0.03 -0.11 0.01 -0.04 2.03 1.91 1owbA1 MET 168 HG2 0.10 0.46 0.18 -0.04 2.63 3.32 1owbA1 MET 168 HG3 0.11 -0.04 0.03 -0.04 2.56 2.63 1owbA1 MET 168 HE3 0.09 -0.01 -0.06 -0.04 2.10 2.09 1owbA1 PRO 169 HA -0.14 0.02 0.52 -0.51 4.44 4.33 1owbA1 PRO 169 HB2 -0.14 0.02 -0.05 -0.04 2.28 2.07 1owbA1 PRO 169 HB3 -0.41 -0.03 0.03 -0.04 2.02 1.58 1owbA1 PRO 169 HG2 -0.18 0.17 0.01 -0.04 2.03 1.98 1owbA1 PRO 169 HG3 -0.60 0.00 0.02 -0.04 2.03 1.42 1owbA1 PRO 169 HD2 0.03 0.16 -0.30 -0.04 3.68 3.53 1owbA1 PRO 169 HD3 0.03 0.10 0.02 -0.04 3.65 3.76 1owbA1 THR 170 H -0.04 0.31 -0.33 -0.55 8.28 7.67 1owbA1 THR 170 HA -0.07 0.05 0.42 -0.75 4.39 4.04 1owbA1 THR 170 HB -0.03 0.13 0.29 -0.04 4.32 4.66 1owbA1 THR 170 HG23 -0.11 -0.04 0.02 -0.04 1.22 1.06 1owbA1 MET 171 H -0.02 0.71 0.02 -0.55 8.47 8.64 1owbA1 MET 171 HA -0.07 0.02 0.38 -0.75 4.52 4.10 1owbA1 MET 171 HB2 0.03 0.09 0.08 -0.04 2.15 2.31 1owbA1 MET 171 HB3 0.11 -0.07 -0.00 -0.04 2.03 2.03 1owbA1 MET 171 HG2 0.06 -0.06 -0.04 -0.04 2.63 2.55 1owbA1 MET 171 HG3 0.02 0.27 0.04 -0.04 2.56 2.85 1owbA1 MET 171 HE3 0.05 0.02 -0.26 -0.04 2.10 1.87 1owbA1 ALA 172 H 0.00 0.53 -0.20 -0.55 8.40 8.19 1owbA1 ALA 172 HA 0.02 -0.01 0.46 -0.75 4.34 4.06 1owbA1 ALA 172 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1owbA1 ALA 173 H 0.05 0.52 -0.24 -0.55 8.40 8.18 1owbA1 ALA 173 HA -0.05 0.01 0.45 -0.75 4.34 3.99 1owbA1 ALA 173 HB3 -0.14 0.07 -0.05 -0.04 1.41 1.25 1owbA1 MET 174 H -0.25 0.31 -0.31 -0.55 8.47 7.67 1owbA1 MET 174 HA -0.58 0.08 0.50 -0.75 4.52 3.77 1owbA1 MET 174 HB2 -0.80 0.09 0.15 -0.04 2.15 1.54 1owbA1 MET 174 HB3 -2.09 -0.06 0.01 -0.04 2.03 -0.15 1owbA1 MET 174 HG2 -1.39 -0.07 0.05 -0.04 2.63 1.18 1owbA1 MET 174 HG3 -0.57 0.21 0.08 -0.04 2.56 2.23 1owbA1 MET 174 HE3 -0.99 -0.02 -0.02 -0.04 2.10 1.02 1owbA1 CYS 175 H -0.06 0.36 -0.26 -0.55 8.50 7.99 1owbA1 CYS 175 HA 0.16 0.02 0.37 -0.75 4.58 4.37 1owbA1 CYS 175 HB2 0.04 0.17 0.17 -0.04 2.97 3.31 1owbA1 CYS 175 HB3 0.04 -0.10 0.04 -0.04 2.97 2.91 1owbA1 TYR 176 H 0.10 0.38 -0.18 -0.55 8.29 8.04 1owbA1 TYR 176 HA -0.03 -0.03 0.45 -0.75 4.56 4.19 1owbA1 TYR 176 HB2 -0.08 -0.09 0.11 -0.04 3.06 2.95 1owbA1 TYR 176 HB3 -0.15 0.17 0.18 -0.04 2.98 3.14 1owbA1 TYR 176 HD2 -0.19 0.00 0.07 -0.04 7.15 6.99 1owbA1 TYR 176 HE2 -0.13 0.06 -0.00 -0.04 6.85 6.73 1owbA1 LYS 177 H -0.06 0.57 -0.08 -0.55 8.42 8.28 1owbA1 LYS 177 HA -0.33 0.02 0.40 -0.75 4.32 3.66 1owbA1 LYS 177 HB2 0.07 -0.06 0.15 -0.04 1.87 1.99 1owbA1 LYS 177 HB3 0.08 0.21 -0.13 -0.04 1.79 1.91 1owbA1 LYS 177 HG2 -0.10 0.14 0.17 -0.04 1.46 1.63 1owbA1 LYS 177 HG3 -0.04 -0.10 0.03 -0.04 1.46 1.30 1owbA1 LYS 177 HD2 -0.10 -0.10 -0.12 -0.04 1.69 1.33 1owbA1 LYS 177 HD3 -0.24 -0.09 0.01 -0.04 1.68 1.33 1owbA1 LYS 177 HE2 -0.13 0.12 -0.22 -0.04 2.99 2.72 1owbA1 LYS 177 HE3 -0.08 -0.02 -0.09 -0.04 2.99 2.75 1owbA1 TYR 178 H 0.18 0.55 -0.29 -0.55 8.29 8.18 1owbA1 TYR 178 HA 0.05 0.00 0.42 -0.75 4.56 4.28 1owbA1 TYR 178 HB2 0.23 0.05 0.10 -0.04 3.06 3.39 1owbA1 TYR 178 HB3 0.09 0.08 0.10 -0.04 2.98 3.22 1owbA1 TYR 178 HD2 0.06 -0.01 -0.11 -0.04 7.15 7.05 1owbA1 TYR 178 HE2 0.15 -0.04 -0.32 -0.04 6.85 6.59 1owbA1 SER 179 H 0.03 0.40 -0.22 -0.55 8.46 8.12 1owbA1 SER 179 HA -0.07 0.22 0.56 -0.75 4.49 4.44 1owbA1 SER 179 HB2 0.00 -0.09 0.16 -0.04 3.95 3.98 1owbA1 SER 179 HB3 0.06 -0.04 0.14 -0.04 3.93 4.05 1owbA1 ILE 180 H -0.21 0.32 -0.32 -0.55 8.25 7.49 1owbA1 ILE 180 HA -0.11 0.15 0.96 -0.75 4.18 4.43 1owbA1 ILE 180 HB -0.15 -0.06 0.14 -0.04 1.89 1.78 1owbA1 ILE 180 HG12 -0.60 0.24 0.08 -0.04 1.49 1.18 1owbA1 ILE 180 HG13 -0.26 -0.06 -0.09 -0.04 1.21 0.76 1owbA1 ILE 180 HG23 -0.17 -0.01 -0.07 -0.04 0.93 0.63 1owbA1 ILE 180 HD13 -0.48 -0.01 -0.02 -0.04 0.88 0.33 1owbA1 GLY 181 H -0.17 0.29 -0.12 -0.55 8.43 7.89 1owbA1 GLY 181 HA2 -0.15 0.00 0.31 -0.51 4.01 3.66 1owbA1 GLY 181 HA3 -0.11 -0.01 0.46 -0.51 4.01 3.84 1owbA1 GLN 182 H -0.13 0.42 0.03 -0.55 8.47 8.24 1owbA1 GLN 182 HA -0.07 0.11 0.86 -0.75 4.36 4.50 1owbA1 GLN 182 HB2 -0.13 0.00 0.05 -0.04 2.15 2.02 1owbA1 GLN 182 HB3 -0.07 0.08 0.03 -0.04 2.02 2.01 1owbA1 GLN 182 HG2 -0.06 -0.04 -0.05 -0.04 2.40 2.21 1owbA1 GLN 182 HG3 -0.10 0.03 -0.27 -0.04 2.39 2.01 1owbA1 GLN 182 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1owbA1 GLN 182 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.58 1owbA1 PRO 183 HA -0.18 -0.04 0.39 -0.51 4.44 4.11 1owbA1 PRO 183 HB2 -0.05 0.11 0.01 -0.04 2.28 2.30 1owbA1 PRO 183 HB3 -0.08 -0.04 0.10 -0.04 2.02 1.96 1owbA1 PRO 183 HG2 -0.03 0.08 0.09 -0.04 2.03 2.12 1owbA1 PRO 183 HG3 -0.03 -0.05 0.11 -0.04 2.03 2.02 1owbA1 PRO 183 HD2 -0.05 0.09 0.24 -0.04 3.68 3.93 1owbA1 PRO 183 HD3 -0.06 0.12 0.20 -0.04 3.65 3.86 1owbA1 PHE 184 H -0.26 -0.01 0.13 -0.55 8.34 7.65 1owbA1 PHE 184 HA -0.19 0.13 0.44 -0.75 4.62 4.25 1owbA1 PHE 184 HB2 -0.24 -0.09 0.03 -0.04 3.15 2.81 1owbA1 PHE 184 HB3 -0.32 0.05 -0.02 -0.04 3.06 2.73 1owbA1 PHE 184 HD2 -0.19 0.03 -0.02 -0.04 7.28 7.06 1owbA1 PHE 184 HE2 -0.20 0.06 -0.00 -0.04 7.38 7.20 1owbA1 PHE 184 HZ -0.58 -0.04 -0.05 -0.04 7.32 6.61 1owbA1 VAL 185 H -0.09 0.20 0.16 -0.55 8.24 7.96 1owbA1 VAL 185 HA -0.03 0.10 0.81 -0.75 4.13 4.25 1owbA1 VAL 185 HB -0.11 -0.06 0.11 -0.04 2.12 2.02 1owbA1 VAL 185 HG13 -0.04 0.04 -0.17 -0.04 0.97 0.76 1owbA1 VAL 185 HG23 -0.07 0.05 -0.13 -0.04 0.95 0.75 1owbA1 TYR 186 H 0.11 0.10 0.07 -0.55 8.29 8.03 1owbA1 TYR 186 HA -0.03 0.11 0.67 -0.75 4.56 4.56 1owbA1 TYR 186 HB2 -0.01 -0.04 0.10 -0.04 3.06 3.07 1owbA1 TYR 186 HB3 -0.02 0.08 0.04 -0.04 2.98 3.04 1owbA1 TYR 186 HD2 -0.01 0.01 0.01 -0.04 7.15 7.13 1owbA1 TYR 186 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.76 1owbA1 PRO 187 HA 0.01 0.08 0.36 -0.51 4.44 4.38 1owbA1 PRO 187 HB2 0.04 -0.04 -0.08 -0.04 2.28 2.16 1owbA1 PRO 187 HB3 0.01 0.05 -0.00 -0.04 2.02 2.03 1owbA1 PRO 187 HG2 0.04 -0.02 -0.34 -0.04 2.03 1.66 1owbA1 PRO 187 HG3 -0.01 0.12 -0.06 -0.04 2.03 2.04 1owbA1 PRO 187 HD2 0.21 0.03 0.14 -0.04 3.68 4.02 1owbA1 PRO 187 HD3 0.05 0.19 0.19 -0.04 3.65 4.03 1owbA1 ARG 188 H 0.01 0.21 0.09 -0.55 8.46 8.22 1owbA1 ARG 188 HA 0.02 0.17 0.82 -0.75 4.34 4.61 1owbA1 ARG 188 HB2 0.03 -0.04 0.18 -0.04 1.90 2.03 1owbA1 ARG 188 HB3 0.03 -0.13 0.06 -0.04 1.80 1.72 1owbA1 ARG 188 HG2 0.03 0.22 -0.30 -0.04 1.67 1.58 1owbA1 ARG 188 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.63 1owbA1 ARG 188 HD2 0.03 0.05 0.03 -0.04 3.22 3.29 1owbA1 ARG 188 HD3 0.04 0.06 -0.03 -0.04 3.22 3.25 1owbA1 ASN 189 H 0.01 0.23 0.05 -0.55 8.53 8.26 1owbA1 ASN 189 HA 0.01 0.16 0.44 -0.75 4.76 4.62 1owbA1 ASN 189 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 1owbA1 ASN 189 HB3 -0.01 0.02 0.05 -0.04 2.79 2.81 1owbA1 ASN 189 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 1owbA1 ASN 189 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.63 1owbA1 ASP 190 H 0.02 -0.02 -0.38 -0.55 8.40 7.48 1owbA1 ASP 190 HA 0.02 0.17 0.63 -0.75 4.63 4.70 1owbA1 ASP 190 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 1owbA1 ASP 190 HB3 0.02 -0.01 0.00 -0.04 2.70 2.67 1owbA1 LEU 191 H 0.03 0.22 -0.25 -0.55 8.37 7.83 1owbA1 LEU 191 HA 0.06 0.09 0.67 -0.75 4.35 4.42 1owbA1 LEU 191 HB2 0.04 0.14 0.10 -0.04 1.64 1.88 1owbA1 LEU 191 HB3 0.06 -0.14 -0.00 -0.04 1.64 1.52 1owbA1 LEU 191 HG 0.05 -0.07 -0.06 -0.04 1.64 1.52 1owbA1 LEU 191 HD13 0.07 0.03 -0.08 -0.04 0.93 0.90 1owbA1 LEU 191 HD23 0.06 0.01 -0.07 -0.04 0.89 0.86 1owbA1 SER 192 H 0.08 0.01 0.13 -0.55 8.46 8.14 1owbA1 SER 192 HA 0.12 0.25 0.61 -0.75 4.49 4.71 1owbA1 SER 192 HB2 0.15 -0.06 0.18 -0.04 3.95 4.18 1owbA1 SER 192 HB3 0.10 0.15 0.13 -0.04 3.93 4.26 1owbA1 TYR 193 H 0.27 0.13 0.16 -0.55 8.29 8.29 1owbA1 TYR 193 HA 0.08 0.23 0.38 -0.75 4.56 4.49 1owbA1 TYR 193 HB2 0.12 0.03 0.16 -0.04 3.06 3.33 1owbA1 TYR 193 HB3 0.15 -0.14 0.16 -0.04 2.98 3.11 1owbA1 TYR 193 HD2 0.04 -0.03 -0.10 -0.04 7.15 7.02 1owbA1 TYR 193 HE2 -0.06 0.07 -0.08 -0.04 6.85 6.74 1owbA1 ALA 194 H 0.24 0.03 -0.04 -0.55 8.40 8.09 1owbA1 ALA 194 HA 0.16 0.18 0.40 -0.75 4.34 4.33 1owbA1 ALA 194 HB3 0.15 0.01 0.05 -0.04 1.41 1.57 1owbA1 GLY 195 H 0.12 -0.00 -0.19 -0.55 8.43 7.82 1owbA1 GLY 195 HA2 0.12 0.10 0.48 -0.51 4.01 4.20 1owbA1 GLY 195 HA3 0.10 0.01 0.27 -0.51 4.01 3.88 1owbA1 ASN 196 H 0.07 0.59 -0.28 -0.55 8.53 8.37 1owbA1 ASN 196 HA 0.02 0.01 0.42 -0.75 4.76 4.46 1owbA1 ASN 196 HB2 0.02 0.07 -0.01 -0.04 2.88 2.92 1owbA1 ASN 196 HB3 -0.03 0.13 0.07 -0.04 2.79 2.92 1owbA1 ASN 196 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.87 1owbA1 ASN 196 HD22 -0.09 0.07 -0.08 -0.04 7.74 7.59 1owbA1 PHE 197 H 0.10 0.28 -0.31 -0.55 8.34 7.86 1owbA1 PHE 197 HA -0.15 0.10 0.32 -0.75 4.62 4.13 1owbA1 PHE 197 HB2 -0.19 0.04 0.10 -0.04 3.15 3.05 1owbA1 PHE 197 HB3 -0.08 0.08 0.13 -0.04 3.06 3.15 1owbA1 PHE 197 HD2 -0.11 0.03 -0.02 -0.04 7.28 7.13 1owbA1 PHE 197 HE2 -0.12 -0.02 -0.09 -0.04 7.38 7.12 1owbA1 PHE 197 HZ -0.15 -0.00 -0.11 -0.04 7.32 7.02 1owbA1 LEU 198 H 0.04 0.35 -0.21 -0.55 8.37 8.00 1owbA1 LEU 198 HA -0.31 0.07 0.40 -0.75 4.35 3.76 1owbA1 LEU 198 HB2 0.13 0.04 0.16 -0.04 1.64 1.93 1owbA1 LEU 198 HB3 0.25 -0.02 -0.02 -0.04 1.64 1.81 1owbA1 LEU 198 HG 0.13 0.09 0.03 -0.04 1.64 1.85 1owbA1 LEU 198 HD13 0.15 -0.02 -0.19 -0.04 0.93 0.83 1owbA1 LEU 198 HD23 0.15 0.01 -0.02 -0.04 0.89 0.99 1owbA1 ASN 199 H -0.05 0.46 -0.22 -0.55 8.53 8.17 1owbA1 ASN 199 HA -0.64 -0.04 0.37 -0.75 4.76 3.70 1owbA1 ASN 199 HB2 0.05 -0.03 0.10 -0.04 2.88 2.96 1owbA1 ASN 199 HB3 -0.05 0.10 0.11 -0.04 2.79 2.91 1owbA1 ASN 199 HD21 0.13 0.00 0.04 -0.04 7.03 7.16 1owbA1 ASN 199 HD22 0.31 -0.06 -0.03 -0.04 7.74 7.92 1owbA1 MET 200 H -0.19 0.52 -0.16 -0.55 8.47 8.09 1owbA1 MET 200 HA -0.16 0.03 0.34 -0.75 4.52 3.98 1owbA1 MET 200 HB2 -0.18 0.05 0.07 -0.04 2.15 2.05 1owbA1 MET 200 HB3 -0.16 -0.03 0.01 -0.04 2.03 1.82 1owbA1 MET 200 HG2 -0.09 0.04 -0.32 -0.04 2.63 2.23 1owbA1 MET 200 HG3 -0.08 0.10 -0.05 -0.04 2.56 2.48 1owbA1 MET 200 HE3 -0.01 0.00 -0.32 -0.04 2.10 1.73 1owbA1 MET 201 H -0.49 0.27 -0.38 -0.55 8.47 7.32 1owbA1 MET 201 HA -0.31 0.06 0.59 -0.75 4.52 4.11 1owbA1 MET 201 HB2 -0.87 0.03 0.20 -0.04 2.15 1.47 1owbA1 MET 201 HB3 -1.31 -0.03 -0.03 -0.04 2.03 0.62 1owbA1 MET 201 HG2 -1.29 0.06 0.01 -0.04 2.63 1.38 1owbA1 MET 201 HG3 -1.43 -0.12 -0.06 -0.04 2.56 0.90 1owbA1 MET 201 HE3 -0.78 -0.01 -0.05 -0.04 2.10 1.22 1owbA1 PHE 202 H -0.37 0.44 0.04 -0.55 8.34 7.90 1owbA1 PHE 202 HA -0.04 0.29 1.07 -0.75 4.62 5.19 1owbA1 PHE 202 HB2 -0.29 -0.03 0.05 -0.04 3.15 2.84 1owbA1 PHE 202 HB3 0.03 -0.05 -0.01 -0.04 3.06 2.99 1owbA1 PHE 202 HD2 0.05 -0.01 -0.02 -0.04 7.28 7.26 1owbA1 PHE 202 HE2 -0.01 -0.03 -0.10 -0.04 7.38 7.20 1owbA1 PHE 202 HZ -0.10 -0.09 -0.27 -0.04 7.32 6.82 1owbA1 SER 203 H -0.42 0.34 0.12 -0.55 8.46 7.97 1owbA1 SER 203 HA 0.01 0.00 0.49 -0.75 4.49 4.24 1owbA1 SER 203 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 1owbA1 SER 203 HB3 -0.37 -0.15 0.15 -0.04 3.93 3.51 1owbA1 THR 204 H 0.04 0.17 0.22 -0.55 8.28 8.16 1owbA1 THR 204 HA -0.01 0.31 0.77 -0.75 4.39 4.71 1owbA1 THR 204 HB 0.00 -0.00 0.19 -0.04 4.32 4.47 1owbA1 THR 204 HG23 0.02 0.06 -0.11 -0.04 1.22 1.14 1owbA1 PRO 205 HA 0.02 0.12 0.53 -0.51 4.44 4.60 1owbA1 PRO 205 HB2 0.00 0.01 -0.00 -0.04 2.28 2.25 1owbA1 PRO 205 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1owbA1 PRO 205 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 1owbA1 PRO 205 HG3 0.01 0.09 0.00 -0.04 2.03 2.09 1owbA1 PRO 205 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 1owbA1 PRO 205 HD3 -0.01 0.25 0.21 -0.04 3.65 4.06 1owbA1 CYS 206 H 0.01 0.04 -0.30 -0.55 8.50 7.71 1owbA1 CYS 206 HA 0.01 0.07 0.38 -0.75 4.58 4.29 1owbA1 CYS 206 HB2 0.02 0.02 0.04 -0.04 2.97 3.00 1owbA1 CYS 206 HB3 0.01 -0.01 0.03 -0.04 2.97 2.97 1owbA1 GLU 207 H 0.04 0.23 -0.14 -0.55 8.60 8.18 1owbA1 GLU 207 HA 0.02 0.15 0.64 -0.75 4.29 4.35 1owbA1 GLU 207 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 1owbA1 GLU 207 HB3 0.02 0.00 -0.18 -0.04 1.99 1.79 1owbA1 GLU 207 HG2 0.04 -0.11 -0.07 -0.04 2.34 2.16 1owbA1 GLU 207 HG3 0.06 0.14 -0.29 -0.04 2.34 2.20 1owbA1 PRO 208 HA 0.07 0.06 0.51 -0.51 4.44 4.57 1owbA1 PRO 208 HB2 0.02 0.01 -0.06 -0.04 2.28 2.21 1owbA1 PRO 208 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 1owbA1 PRO 208 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1owbA1 PRO 208 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1owbA1 PRO 208 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 1owbA1 PRO 208 HD3 0.02 0.14 0.14 -0.04 3.65 3.90 1owbA1 TYR 209 H 0.16 0.17 0.18 -0.55 8.29 8.25 1owbA1 TYR 209 HA 0.01 0.19 0.90 -0.75 4.56 4.90 1owbA1 TYR 209 HB2 0.03 0.07 0.04 -0.04 3.06 3.16 1owbA1 TYR 209 HB3 0.03 -0.03 0.15 -0.04 2.98 3.09 1owbA1 TYR 209 HD2 0.04 -0.00 -0.20 -0.04 7.15 6.94 1owbA1 TYR 209 HE2 0.05 -0.03 -0.17 -0.04 6.85 6.65 1owbA1 GLU 210 H -0.39 0.27 0.05 -0.55 8.60 7.99 1owbA1 GLU 210 HA -0.08 0.10 0.83 -0.75 4.29 4.39 1owbA1 GLU 210 HB2 -0.16 0.02 0.09 -0.04 2.09 2.00 1owbA1 GLU 210 HB3 -0.10 0.02 -0.03 -0.04 1.99 1.84 1owbA1 GLU 210 HG2 -0.04 -0.01 -0.05 -0.04 2.34 2.20 1owbA1 GLU 210 HG3 -0.03 0.05 -0.20 -0.04 2.34 2.11 1owbA1 VAL 211 H -0.03 0.14 0.05 -0.55 8.24 7.85 1owbA1 VAL 211 HA -0.14 0.11 0.53 -0.75 4.13 3.88 1owbA1 VAL 211 HB 0.06 -0.05 0.02 -0.04 2.12 2.11 1owbA1 VAL 211 HG13 0.15 -0.00 -0.07 -0.04 0.97 1.01 1owbA1 VAL 211 HG23 0.26 0.02 -0.02 -0.04 0.95 1.17 1owbA1 ASN 212 H -0.05 0.19 0.17 -0.55 8.53 8.29 1owbA1 ASN 212 HA -0.04 0.20 0.56 -0.75 4.76 4.72 1owbA1 ASN 212 HB2 -0.06 0.19 0.16 -0.04 2.88 3.13 1owbA1 ASN 212 HB3 -0.01 -0.11 0.22 -0.04 2.79 2.84 1owbA1 ASN 212 HD21 -0.03 0.05 0.04 -0.04 7.03 7.05 1owbA1 ASN 212 HD22 -0.05 0.12 0.04 -0.04 7.74 7.81 1owbA1 PRO 213 HA 0.03 0.03 0.43 -0.51 4.44 4.42 1owbA1 PRO 213 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1owbA1 PRO 213 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1owbA1 PRO 213 HG2 -0.00 0.07 0.11 -0.04 2.03 2.16 1owbA1 PRO 213 HG3 0.01 0.07 0.11 -0.04 2.03 2.17 1owbA1 PRO 213 HD2 -0.02 0.08 0.26 -0.04 3.68 3.97 1owbA1 PRO 213 HD3 -0.02 0.44 0.40 -0.04 3.65 4.43 1owbA1 ILE 214 H 0.00 0.16 -0.24 -0.55 8.25 7.62 1owbA1 ILE 214 HA 0.01 0.14 0.53 -0.75 4.18 4.10 1owbA1 ILE 214 HB -0.01 0.01 0.04 -0.04 1.89 1.89 1owbA1 ILE 214 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 1owbA1 ILE 214 HG13 -0.02 0.09 0.01 -0.04 1.21 1.25 1owbA1 ILE 214 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.73 1owbA1 ILE 214 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 1owbA1 LEU 215 H 0.02 0.14 -0.14 -0.55 8.37 7.84 1owbA1 LEU 215 HA 0.04 0.12 0.55 -0.75 4.35 4.30 1owbA1 LEU 215 HB2 0.05 0.04 0.09 -0.04 1.64 1.79 1owbA1 LEU 215 HB3 0.06 0.06 0.07 -0.04 1.64 1.79 1owbA1 LEU 215 HG -0.00 -0.09 0.06 -0.04 1.64 1.56 1owbA1 LEU 215 HD13 -0.01 0.04 0.03 -0.04 0.93 0.94 1owbA1 LEU 215 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 1owbA1 GLU 216 H 0.05 0.44 -0.25 -0.55 8.60 8.30 1owbA1 GLU 216 HA 0.10 0.05 0.28 -0.75 4.29 3.97 1owbA1 GLU 216 HB2 0.07 0.09 -0.06 -0.04 2.09 2.14 1owbA1 GLU 216 HB3 0.06 0.14 0.11 -0.04 1.99 2.25 1owbA1 GLU 216 HG2 0.08 -0.00 -0.20 -0.04 2.34 2.19 1owbA1 GLU 216 HG3 0.10 -0.15 -0.08 -0.04 2.34 2.17 1owbA1 ARG 217 H 0.05 0.43 -0.25 -0.55 8.46 8.13 1owbA1 ARG 217 HA 0.06 -0.00 0.49 -0.75 4.34 4.13 1owbA1 ARG 217 HB2 0.04 0.03 0.14 -0.04 1.90 2.06 1owbA1 ARG 217 HB3 0.03 0.10 0.17 -0.04 1.80 2.05 1owbA1 ARG 217 HG2 0.03 -0.01 -0.18 -0.04 1.67 1.47 1owbA1 ARG 217 HG3 0.04 -0.01 0.06 -0.04 1.67 1.71 1owbA1 ARG 217 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1owbA1 ARG 217 HD3 0.01 0.02 -0.00 -0.04 3.22 3.21 1owbA1 ALA 218 H 0.04 0.44 -0.24 -0.55 8.40 8.09 1owbA1 ALA 218 HA 0.04 0.03 0.39 -0.75 4.34 4.05 1owbA1 ALA 218 HB3 0.04 0.05 0.11 -0.04 1.41 1.57 1owbA1 MET 219 H 0.08 0.57 -0.28 -0.55 8.47 8.29 1owbA1 MET 219 HA 0.08 0.05 0.39 -0.75 4.52 4.28 1owbA1 MET 219 HB2 0.13 0.12 0.07 -0.04 2.15 2.43 1owbA1 MET 219 HB3 0.13 0.03 0.05 -0.04 2.03 2.19 1owbA1 MET 219 HG2 0.34 0.06 -0.03 -0.04 2.63 2.96 1owbA1 MET 219 HG3 0.12 -0.09 -0.11 -0.04 2.56 2.44 1owbA1 MET 219 HE3 0.16 0.02 -0.06 -0.04 2.10 2.18 1owbA1 ASP 220 H 0.08 0.40 -0.26 -0.55 8.40 8.07 1owbA1 ASP 220 HA 0.08 -0.07 0.48 -0.75 4.63 4.37 1owbA1 ASP 220 HB2 0.11 -0.00 0.20 -0.04 2.71 2.98 1owbA1 ASP 220 HB3 0.08 0.24 0.26 -0.04 2.70 3.24 1owbA1 ARG 221 H 0.06 0.67 -0.21 -0.55 8.46 8.43 1owbA1 ARG 221 HA 0.06 0.02 0.42 -0.75 4.34 4.09 1owbA1 ARG 221 HB2 0.04 0.12 0.15 -0.04 1.90 2.17 1owbA1 ARG 221 HB3 0.04 -0.11 -0.04 -0.04 1.80 1.65 1owbA1 ARG 221 HG2 0.03 0.21 0.09 -0.04 1.67 1.96 1owbA1 ARG 221 HG3 0.04 0.04 0.06 -0.04 1.67 1.77 1owbA1 ARG 221 HD2 0.03 -0.06 -0.12 -0.04 3.22 3.03 1owbA1 ARG 221 HD3 0.02 -0.08 -0.05 -0.04 3.22 3.06 1owbA1 ILE 222 H 0.06 0.49 -0.16 -0.55 8.25 8.09 1owbA1 ILE 222 HA 0.13 -0.02 0.35 -0.75 4.18 3.89 1owbA1 ILE 222 HB 0.06 0.11 0.11 -0.04 1.89 2.13 1owbA1 ILE 222 HG12 0.10 -0.10 0.00 -0.04 1.49 1.45 1owbA1 ILE 222 HG13 0.07 0.29 0.04 -0.04 1.21 1.57 1owbA1 ILE 222 HG23 0.14 -0.02 -0.17 -0.04 0.93 0.84 1owbA1 ILE 222 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1owbA1 LEU 223 H 0.01 0.41 -0.41 -0.55 8.37 7.84 1owbA1 LEU 223 HA -0.07 0.06 0.37 -0.75 4.35 3.96 1owbA1 LEU 223 HB2 -0.22 0.10 0.19 -0.04 1.64 1.67 1owbA1 LEU 223 HB3 -1.02 -0.05 0.01 -0.04 1.64 0.54 1owbA1 LEU 223 HG -0.11 0.39 0.09 -0.04 1.64 1.97 1owbA1 LEU 223 HD13 -0.22 -0.05 -0.06 -0.04 0.93 0.56 1owbA1 LEU 223 HD23 -0.30 -0.01 -0.07 -0.04 0.89 0.47 1owbA1 ILE 224 H 0.12 0.58 0.01 -0.55 8.25 8.41 1owbA1 ILE 224 HA 0.28 -0.01 0.34 -0.75 4.18 4.04 1owbA1 ILE 224 HB 0.10 0.11 0.07 -0.04 1.89 2.13 1owbA1 ILE 224 HG12 0.19 -0.09 -0.21 -0.04 1.49 1.34 1owbA1 ILE 224 HG13 0.22 0.12 0.03 -0.04 1.21 1.53 1owbA1 ILE 224 HG23 0.09 0.00 -0.34 -0.04 0.93 0.64 1owbA1 ILE 224 HD13 0.09 -0.04 -0.33 -0.04 0.88 0.56 1owbA1 LEU 225 H 0.07 0.57 -0.37 -0.55 8.37 8.09 1owbA1 LEU 225 HA -0.04 0.00 0.44 -0.75 4.35 4.00 1owbA1 LEU 225 HB2 -0.05 0.14 0.05 -0.04 1.64 1.74 1owbA1 LEU 225 HB3 -0.21 -0.15 0.09 -0.04 1.64 1.33 1owbA1 LEU 225 HG 0.01 0.13 0.04 -0.04 1.64 1.78 1owbA1 LEU 225 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 1owbA1 LEU 225 HD23 -0.04 -0.04 0.02 -0.04 0.89 0.80 1owbA1 HIS 226 H 0.10 0.45 -0.63 -0.55 8.41 7.78 1owbA1 HIS 226 HA -0.10 0.10 0.80 -0.75 4.63 4.67 1owbA1 HIS 226 HB2 -0.06 0.12 0.05 -0.04 3.26 3.33 1owbA1 HIS 226 HB3 -0.10 -0.02 0.12 -0.04 3.20 3.15 1owbA1 HIS 226 HD2 -0.42 -0.06 -0.06 -0.04 6.97 6.39 1owbA1 HIS 226 HE1 -0.35 -0.06 -0.13 -0.04 7.75 7.16 1owbA1 ALA 227 H 0.09 0.31 -0.22 -0.55 8.40 8.03 1owbA1 ALA 227 HA 0.08 0.19 0.19 -0.75 4.34 4.05 1owbA1 ALA 227 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 1owbA1 ASP 228 H 0.02 0.25 -0.13 -0.55 8.40 7.99 1owbA1 ASP 228 HA -0.02 0.14 0.51 -0.75 4.63 4.51 1owbA1 ASP 228 HB2 -0.07 0.12 -0.14 -0.04 2.71 2.58 1owbA1 ASP 228 HB3 -0.20 -0.02 -0.09 -0.04 2.70 2.35 1owbA1 HIS 229 H 0.16 0.20 0.01 -0.55 8.41 8.23 1owbA1 HIS 229 HA 0.13 0.20 0.73 -0.75 4.63 4.93 1owbA1 HIS 229 HB2 0.05 0.07 -0.23 -0.04 3.26 3.11 1owbA1 HIS 229 HB3 0.07 -0.05 0.12 -0.04 3.20 3.29 1owbA1 HIS 229 HD2 0.07 0.09 0.03 -0.04 6.97 7.11 1owbA1 HIS 229 HE1 -0.40 -0.07 -0.01 -0.04 7.75 7.23 1owbA1 GLU 230 H 0.21 0.12 -0.14 -0.55 8.60 8.25 1owbA1 GLU 230 HA 0.17 0.05 0.23 -0.75 4.29 4.00 1owbA1 GLU 230 HB2 -0.06 -0.02 -0.34 -0.04 2.09 1.63 1owbA1 GLU 230 HB3 -0.12 0.14 0.06 -0.04 1.99 2.03 1owbA1 GLU 230 HG2 0.05 0.05 0.06 -0.04 2.34 2.46 1owbA1 GLU 230 HG3 -0.00 0.08 -0.16 -0.04 2.34 2.22 1owbA1 GLN 231 H -0.02 0.15 0.08 -0.55 8.47 8.13 1owbA1 GLN 231 HA -0.09 0.15 0.57 -0.75 4.36 4.24 1owbA1 GLN 231 HB2 -0.02 0.03 0.16 -0.04 2.15 2.28 1owbA1 GLN 231 HB3 -0.02 0.06 0.13 -0.04 2.02 2.15 1owbA1 GLN 231 HG2 0.03 -0.06 0.02 -0.04 2.40 2.35 1owbA1 GLN 231 HG3 0.02 0.03 -0.00 -0.04 2.39 2.40 1owbA1 GLN 231 HE21 0.28 0.04 -0.14 -0.04 6.97 7.12 1owbA1 GLN 231 HE22 0.15 -0.02 -0.10 -0.04 7.69 7.68 1owbA1 ASN 232 H 0.01 0.29 -0.41 -0.55 8.53 7.88 1owbA1 ASN 232 HA 0.03 0.16 0.37 -0.75 4.76 4.57 1owbA1 ASN 232 HB2 0.12 -0.11 0.17 -0.04 2.88 3.02 1owbA1 ASN 232 HB3 0.09 0.12 0.07 -0.04 2.79 3.03 1owbA1 ASN 232 HD21 0.23 0.01 -0.04 -0.04 7.03 7.18 1owbA1 ASN 232 HD22 0.25 0.06 0.01 -0.04 7.74 8.02 1owbA1 ALA 233 H 0.07 0.16 0.15 -0.55 8.40 8.24 1owbA1 ALA 233 HA 0.05 0.15 0.41 -0.75 4.34 4.19 1owbA1 ALA 233 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1owbA1 SER 234 H 0.15 0.10 -0.12 -0.55 8.46 8.04 1owbA1 SER 234 HA 0.02 0.14 0.45 -0.75 4.49 4.34 1owbA1 SER 234 HB2 0.15 0.11 0.01 -0.04 3.95 4.18 1owbA1 SER 234 HB3 0.20 0.08 -0.17 -0.04 3.93 3.99 1owbA1 THR 235 H 0.20 0.08 -0.31 -0.55 8.28 7.69 1owbA1 THR 235 HA 0.09 0.09 0.46 -0.75 4.39 4.27 1owbA1 THR 235 HB 0.03 0.02 0.05 -0.04 4.32 4.38 1owbA1 THR 235 HG23 -0.35 0.02 -0.13 -0.04 1.22 0.73 1owbA1 SER 236 H 0.03 0.55 -0.30 -0.55 8.46 8.19 1owbA1 SER 236 HA -0.02 0.01 0.35 -0.75 4.49 4.09 1owbA1 SER 236 HB2 0.03 0.09 0.11 -0.04 3.95 4.13 1owbA1 SER 236 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1owbA1 THR 237 H -0.02 0.34 -0.35 -0.55 8.28 7.70 1owbA1 THR 237 HA -0.02 0.02 0.37 -0.75 4.39 4.01 1owbA1 THR 237 HB -0.10 0.17 0.16 -0.04 4.32 4.51 1owbA1 THR 237 HG23 -0.07 -0.00 -0.19 -0.04 1.22 0.91 1owbA1 VAL 238 H -0.16 0.46 -0.15 -0.55 8.24 7.85 1owbA1 VAL 238 HA -0.15 0.05 0.35 -0.75 4.13 3.62 1owbA1 VAL 238 HB -0.13 0.04 0.17 -0.04 2.12 2.16 1owbA1 VAL 238 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1owbA1 VAL 238 HG23 -0.89 0.11 0.03 -0.04 0.95 0.15 1owbA1 ARG 239 H 0.01 0.62 -0.21 -0.55 8.46 8.34 1owbA1 ARG 239 HA 0.12 0.03 0.32 -0.75 4.34 4.05 1owbA1 ARG 239 HB2 0.01 0.09 0.12 -0.04 1.90 2.07 1owbA1 ARG 239 HB3 0.01 -0.00 -0.07 -0.04 1.80 1.70 1owbA1 ARG 239 HG2 0.13 0.03 -0.15 -0.04 1.67 1.64 1owbA1 ARG 239 HG3 0.10 0.06 -0.06 -0.04 1.67 1.72 1owbA1 ARG 239 HD2 0.03 -0.03 -0.13 -0.04 3.22 3.05 1owbA1 ARG 239 HD3 0.04 0.03 -0.09 -0.04 3.22 3.16 1owbA1 THR 240 H -0.01 0.57 -0.14 -0.55 8.28 8.15 1owbA1 THR 240 HA -0.02 0.00 0.44 -0.75 4.39 4.06 1owbA1 THR 240 HB -0.01 0.07 0.18 -0.04 4.32 4.52 1owbA1 THR 240 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1owbA1 ALA 241 H -0.00 0.64 -0.09 -0.55 8.40 8.41 1owbA1 ALA 241 HA 0.01 0.02 0.41 -0.75 4.34 4.02 1owbA1 ALA 241 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1owbA1 GLY 242 H 0.09 0.44 -0.36 -0.55 8.43 8.05 1owbA1 GLY 242 HA2 0.26 0.08 0.32 -0.51 4.01 4.16 1owbA1 GLY 242 HA3 0.32 0.06 0.28 -0.51 4.01 4.17 1owbA1 SER 243 H 0.00 0.55 -0.06 -0.55 8.46 8.41 1owbA1 SER 243 HA -0.13 0.02 0.29 -0.75 4.49 3.92 1owbA1 SER 243 HB2 -0.06 -0.01 -0.25 -0.04 3.95 3.58 1owbA1 SER 243 HB3 -0.06 0.05 0.04 -0.04 3.93 3.91 1owbA1 SER 244 H 0.01 0.31 -0.57 -0.55 8.46 7.66 1owbA1 SER 244 HA -0.00 0.10 0.66 -0.75 4.49 4.50 1owbA1 SER 244 HB2 0.01 -0.06 0.22 -0.04 3.95 4.07 1owbA1 SER 244 HB3 0.00 -0.02 0.10 -0.04 3.93 3.98 1owbA1 GLY 245 H 0.02 0.39 -0.65 -0.55 8.43 7.65 1owbA1 GLY 245 HA2 0.09 -0.00 0.30 -0.51 4.01 3.89 1owbA1 GLY 245 HA3 0.06 -0.02 0.35 -0.51 4.01 3.89 1owbA1 ALA 246 H 0.07 0.31 -0.37 -0.55 8.40 7.86 1owbA1 ALA 246 HA 0.06 -0.06 0.35 -0.75 4.34 3.94 1owbA1 ALA 246 HB3 0.03 -0.02 -0.07 -0.04 1.41 1.31 1owbA1 ASN 247 H 0.05 0.02 0.20 -0.55 8.53 8.25 1owbA1 ASN 247 HA 0.05 0.25 0.51 -0.75 4.76 4.82 1owbA1 ASN 247 HB2 0.01 0.04 0.21 -0.04 2.88 3.09 1owbA1 ASN 247 HB3 0.07 0.11 0.22 -0.04 2.79 3.15 1owbA1 ASN 247 HD21 0.09 0.01 0.05 -0.04 7.03 7.14 1owbA1 ASN 247 HD22 0.07 0.11 0.11 -0.04 7.74 7.99 1owbA1 PRO 248 HA -1.02 0.09 0.42 -0.51 4.44 3.43 1owbA1 PRO 248 HB2 -1.04 0.04 -0.04 -0.04 2.28 1.21 1owbA1 PRO 248 HB3 -1.83 0.08 0.09 -0.04 2.02 0.32 1owbA1 PRO 248 HG2 -1.24 -0.06 0.12 -0.04 2.03 0.81 1owbA1 PRO 248 HG3 -0.47 0.18 0.08 -0.04 2.03 1.78 1owbA1 PRO 248 HD2 -0.15 0.07 0.29 -0.04 3.68 3.85 1owbA1 PRO 248 HD3 0.02 0.19 0.14 -0.04 3.65 3.96 1owbA1 PHE 249 H -0.61 0.13 -0.25 -0.55 8.34 7.06 1owbA1 PHE 249 HA -0.09 0.11 0.45 -0.75 4.62 4.34 1owbA1 PHE 249 HB2 0.01 -0.06 0.00 -0.04 3.15 3.06 1owbA1 PHE 249 HB3 0.03 0.13 0.05 -0.04 3.06 3.23 1owbA1 PHE 249 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.19 1owbA1 PHE 249 HE2 -0.02 0.11 -0.01 -0.04 7.38 7.42 1owbA1 PHE 249 HZ -0.11 -0.00 0.00 -0.04 7.32 7.17 1owbA1 ALA 250 H 0.01 0.15 -0.20 -0.55 8.40 7.81 1owbA1 ALA 250 HA 0.02 0.08 0.42 -0.75 4.34 4.10 1owbA1 ALA 250 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1owbA1 CYS 251 H -0.17 0.47 -0.29 -0.55 8.50 7.96 1owbA1 CYS 251 HA -0.12 0.03 0.33 -0.75 4.58 4.06 1owbA1 CYS 251 HB2 -0.43 0.09 0.07 -0.04 2.97 2.67 1owbA1 CYS 251 HB3 -0.20 -0.03 -0.04 -0.04 2.97 2.66 1owbA1 ILE 252 H -0.20 0.52 -0.17 -0.55 8.25 7.86 1owbA1 ILE 252 HA -0.27 -0.01 0.41 -0.75 4.18 3.56 1owbA1 ILE 252 HB -0.03 0.15 0.14 -0.04 1.89 2.12 1owbA1 ILE 252 HG12 0.09 0.02 0.01 -0.04 1.49 1.57 1owbA1 ILE 252 HG13 0.30 -0.07 0.02 -0.04 1.21 1.42 1owbA1 ILE 252 HG23 0.18 -0.01 -0.13 -0.04 0.93 0.93 1owbA1 ILE 252 HD13 -0.18 0.03 -0.09 -0.04 0.88 0.60 1owbA1 ALA 253 H -0.06 0.46 -0.32 -0.55 8.40 7.94 1owbA1 ALA 253 HA -0.03 -0.01 0.36 -0.75 4.34 3.91 1owbA1 ALA 253 HB3 0.00 0.05 -0.05 -0.04 1.41 1.38 1owbA1 ALA 254 H -0.12 0.58 -0.27 -0.55 8.40 8.05 1owbA1 ALA 254 HA -0.05 0.00 0.43 -0.75 4.34 3.97 1owbA1 ALA 254 HB3 -0.10 0.05 0.05 -0.04 1.41 1.37 1owbA1 GLY 255 H -0.44 0.48 -0.21 -0.55 8.43 7.72 1owbA1 GLY 255 HA2 -0.52 -0.00 0.41 -0.51 4.01 3.39 1owbA1 GLY 255 HA3 -1.54 0.07 0.27 -0.51 4.01 2.30 1owbA1 ILE 256 H -0.28 0.62 -0.16 -0.55 8.25 7.88 1owbA1 ILE 256 HA 0.34 -0.01 0.32 -0.75 4.18 4.07 1owbA1 ILE 256 HB -0.00 0.13 0.10 -0.04 1.89 2.08 1owbA1 ILE 256 HG12 0.36 -0.05 -0.05 -0.04 1.49 1.71 1owbA1 ILE 256 HG13 0.05 0.46 0.06 -0.04 1.21 1.74 1owbA1 ILE 256 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.65 1owbA1 ILE 256 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.75 1owbA1 ALA 257 H 0.04 0.52 -0.19 -0.55 8.40 8.23 1owbA1 ALA 257 HA 0.58 -0.00 0.39 -0.75 4.34 4.55 1owbA1 ALA 257 HB3 0.19 0.03 0.06 -0.04 1.41 1.66 1owbA1 SER 258 H 0.06 0.63 -0.15 -0.55 8.46 8.45 1owbA1 SER 258 HA 0.08 0.01 0.42 -0.75 4.49 4.24 1owbA1 SER 258 HB2 0.00 0.04 0.09 -0.04 3.95 4.05 1owbA1 SER 258 HB3 -0.03 0.11 0.18 -0.04 3.93 4.15 1owbA1 LEU 259 H 0.24 0.45 -0.46 -0.55 8.37 8.05 1owbA1 LEU 259 HA 0.26 -0.06 0.49 -0.75 4.35 4.29 1owbA1 LEU 259 HB2 0.52 0.11 0.09 -0.04 1.64 2.32 1owbA1 LEU 259 HB3 0.36 0.16 0.14 -0.04 1.64 2.26 1owbA1 LEU 259 HG 0.30 -0.04 -0.12 -0.04 1.64 1.73 1owbA1 LEU 259 HD13 0.35 -0.03 -0.02 -0.04 0.93 1.19 1owbA1 LEU 259 HD23 0.30 0.02 -0.08 -0.04 0.89 1.09 1owbA1 TRP 260 H 0.60 0.47 -0.04 -0.55 7.97 8.44 1owbA1 TRP 260 HA 0.04 0.07 0.60 -0.75 4.62 4.58 1owbA1 TRP 260 HB2 0.01 -0.09 0.12 -0.04 3.23 3.23 1owbA1 TRP 260 HB3 0.05 0.02 0.04 -0.04 3.23 3.30 1owbA1 TRP 260 HD1 0.07 0.24 0.15 -0.04 7.22 7.64 1owbA1 TRP 260 HE1 0.07 -0.02 -0.03 -0.04 10.20 10.18 1owbA1 TRP 260 HE3 -0.10 -0.02 -0.02 -0.04 7.59 7.40 1owbA1 TRP 260 HZ2 -0.08 0.04 -0.07 -0.04 7.44 7.30 1owbA1 TRP 260 HZ3 -0.60 0.00 -0.02 -0.04 7.13 6.47 1owbA1 TRP 260 HH2 -0.16 -0.01 -0.01 -0.04 7.19 6.97 1owbA1 GLY 261 H 0.07 0.24 -0.91 -0.55 8.43 7.29 1owbA1 GLY 261 HA2 -0.57 0.04 0.27 -0.51 4.01 3.25 1owbA1 GLY 261 HA3 -0.15 0.10 0.23 -0.51 4.01 3.67 1owbA1 PRO 262 HA -0.16 0.05 0.44 -0.51 4.44 4.27 1owbA1 PRO 262 HB2 -0.03 -0.04 -0.03 -0.04 2.28 2.15 1owbA1 PRO 262 HB3 -0.04 0.01 0.08 -0.04 2.02 2.02 1owbA1 PRO 262 HG2 0.03 0.05 -0.02 -0.04 2.03 2.05 1owbA1 PRO 262 HG3 0.02 0.01 0.03 -0.04 2.03 2.06 1owbA1 PRO 262 HD2 0.00 0.28 -0.07 -0.04 3.68 3.84 1owbA1 PRO 262 HD3 -0.04 0.10 0.06 -0.04 3.65 3.73 1owbA1 ALA 263 H -0.16 0.36 -0.52 -0.55 8.40 7.53 1owbA1 ALA 263 HA 0.00 0.02 0.27 -0.75 4.34 3.87 1owbA1 ALA 263 HB3 0.12 0.05 0.06 -0.04 1.41 1.59 1owbA1 HIS 264 H -0.80 0.45 -0.15 -0.55 8.41 7.37 1owbA1 HIS 264 HA -0.13 0.10 0.79 -0.75 4.63 4.64 1owbA1 HIS 264 HB2 -0.27 -0.02 0.21 -0.04 3.26 3.14 1owbA1 HIS 264 HB3 -0.44 -0.01 0.05 -0.04 3.20 2.76 1owbA1 HIS 264 HD2 -2.78 -0.06 -0.04 -0.04 6.97 4.04 1owbA1 HIS 264 HE1 -0.30 -0.04 -0.03 -0.04 7.75 7.34 1owbA1 GLY 265 H -0.15 0.39 -0.81 -0.55 8.43 7.31 1owbA1 GLY 265 HA2 -0.08 0.20 0.49 -0.51 4.01 4.11 1owbA1 GLY 265 HA3 -0.11 0.03 0.37 -0.51 4.01 3.79 1owbA1 GLY 266 H -0.02 0.26 -0.57 -0.55 8.43 7.55 1owbA1 GLY 266 HA2 -0.01 0.09 0.35 -0.51 4.01 3.92 1owbA1 GLY 266 HA3 -0.02 0.15 0.36 -0.51 4.01 3.99 1owbA1 ALA 267 H -0.04 0.60 0.35 -0.55 8.40 8.77 1owbA1 ALA 267 HA -0.04 0.13 0.58 -0.75 4.34 4.27 1owbA1 ALA 267 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1owbA1 ASN 268 H -0.04 0.16 -0.32 -0.55 8.53 7.78 1owbA1 ASN 268 HA -0.05 0.15 0.61 -0.75 4.76 4.71 1owbA1 ASN 268 HB2 -0.05 0.20 0.10 -0.04 2.88 3.08 1owbA1 ASN 268 HB3 -0.01 0.02 -0.07 -0.04 2.79 2.68 1owbA1 ASN 268 HD21 -0.05 -0.11 0.01 -0.04 7.03 6.83 1owbA1 ASN 268 HD22 -0.05 -0.10 -0.11 -0.04 7.74 7.44 1owbA1 GLU 269 H -0.02 -0.04 -0.34 -0.55 8.60 7.65 1owbA1 GLU 269 HA 0.03 0.19 0.53 -0.75 4.29 4.29 1owbA1 GLU 269 HB2 0.01 0.05 0.19 -0.04 2.09 2.29 1owbA1 GLU 269 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 1owbA1 GLU 269 HG2 0.04 -0.02 -0.21 -0.04 2.34 2.11 1owbA1 GLU 269 HG3 0.06 0.04 0.05 -0.04 2.34 2.44 1owbA1 ALA 270 H -0.01 0.31 -0.22 -0.55 8.40 7.93 1owbA1 ALA 270 HA 0.01 0.07 0.42 -0.75 4.34 4.08 1owbA1 ALA 270 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 1owbA1 ALA 271 H -0.02 0.16 -0.53 -0.55 8.40 7.46 1owbA1 ALA 271 HA -0.03 0.07 0.43 -0.75 4.34 4.06 1owbA1 ALA 271 HB3 -0.06 0.07 0.08 -0.04 1.41 1.46 1owbA1 LEU 272 H 0.03 0.43 -0.18 -0.55 8.37 8.10 1owbA1 LEU 272 HA 0.08 0.06 0.46 -0.75 4.35 4.20 1owbA1 LEU 272 HB2 0.05 0.14 0.15 -0.04 1.64 1.94 1owbA1 LEU 272 HB3 0.06 -0.05 0.03 -0.04 1.64 1.64 1owbA1 LEU 272 HG 0.06 0.16 0.06 -0.04 1.64 1.88 1owbA1 LEU 272 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.95 1owbA1 LEU 272 HD23 0.12 0.00 -0.10 -0.04 0.89 0.87 1owbA1 LYS 273 H 0.04 0.30 -0.41 -0.55 8.42 7.79 1owbA1 LYS 273 HA 0.05 0.03 0.45 -0.75 4.32 4.09 1owbA1 LYS 273 HB2 0.03 0.10 0.19 -0.04 1.87 2.14 1owbA1 LYS 273 HB3 0.04 -0.02 -0.02 -0.04 1.79 1.75 1owbA1 LYS 273 HG2 0.04 -0.02 0.02 -0.04 1.46 1.46 1owbA1 LYS 273 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 1owbA1 LYS 273 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 1owbA1 LYS 273 HD3 0.03 0.25 -0.15 -0.04 1.68 1.78 1owbA1 LYS 273 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1owbA1 LYS 273 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1owbA1 MET 274 H 0.04 0.39 -0.19 -0.55 8.47 8.16 1owbA1 MET 274 HA 0.13 0.00 0.49 -0.75 4.52 4.39 1owbA1 MET 274 HB2 -0.03 0.01 0.12 -0.04 2.15 2.21 1owbA1 MET 274 HB3 -0.02 0.16 0.16 -0.04 2.03 2.28 1owbA1 MET 274 HG2 -0.22 -0.05 -0.16 -0.04 2.63 2.15 1owbA1 MET 274 HG3 -0.27 -0.07 0.04 -0.04 2.56 2.22 1owbA1 MET 274 HE3 -0.09 0.08 0.09 -0.04 2.10 2.14 1owbA1 LEU 275 H 0.10 0.37 -0.18 -0.55 8.37 8.11 1owbA1 LEU 275 HA 0.20 -0.04 0.43 -0.75 4.35 4.18 1owbA1 LEU 275 HB2 0.15 0.09 0.15 -0.04 1.64 1.99 1owbA1 LEU 275 HB3 0.14 0.08 0.06 -0.04 1.64 1.88 1owbA1 LEU 275 HG 0.26 -0.05 0.02 -0.04 1.64 1.83 1owbA1 LEU 275 HD13 0.23 0.00 0.01 -0.04 0.93 1.13 1owbA1 LEU 275 HD23 0.20 -0.01 -0.01 -0.04 0.89 1.02 1owbA1 GLU 276 H 0.10 0.46 -0.22 -0.55 8.60 8.39 1owbA1 GLU 276 HA 0.07 -0.03 0.36 -0.75 4.29 3.93 1owbA1 GLU 276 HB2 0.04 0.05 0.14 -0.04 2.09 2.28 1owbA1 GLU 276 HB3 0.06 0.06 0.26 -0.04 1.99 2.33 1owbA1 GLU 276 HG2 0.02 -0.07 -0.00 -0.04 2.34 2.24 1owbA1 GLU 276 HG3 0.03 0.05 -0.22 -0.04 2.34 2.16 1owbA1 GLU 277 H 0.11 0.46 -0.11 -0.55 8.60 8.51 1owbA1 GLU 277 HA 0.06 -0.01 0.30 -0.75 4.29 3.88 1owbA1 GLU 277 HB2 0.09 -0.09 0.06 -0.04 2.09 2.11 1owbA1 GLU 277 HB3 0.09 -0.00 0.14 -0.04 1.99 2.17 1owbA1 GLU 277 HG2 0.19 0.23 0.26 -0.04 2.34 2.98 1owbA1 GLU 277 HG3 0.27 -0.37 0.21 -0.04 2.34 2.42 1owbA1 ILE 278 H 0.15 0.16 0.06 -0.55 8.25 8.08 1owbA1 ILE 278 HA -0.02 0.04 0.48 -0.75 4.18 3.93 1owbA1 ILE 278 HB -0.09 0.07 0.15 -0.04 1.89 1.99 1owbA1 ILE 278 HG12 -0.14 0.09 0.11 -0.04 1.49 1.51 1owbA1 ILE 278 HG13 -0.70 -0.04 0.07 -0.04 1.21 0.50 1owbA1 ILE 278 HG23 -0.23 -0.05 0.10 -0.04 0.93 0.71 1owbA1 ILE 278 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 1owbA1 SER 279 H -0.09 0.02 0.25 -0.55 8.46 8.10 1owbA1 SER 279 HA -0.00 -0.03 0.51 -0.75 4.49 4.21 1owbA1 SER 279 HB2 0.03 0.36 -0.11 -0.04 3.95 4.19 1owbA1 SER 279 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 1owbA1 SER 280 H -0.25 -0.01 0.22 -0.55 8.46 7.87 1owbA1 SER 280 HA -0.13 0.33 0.86 -0.75 4.49 4.81 1owbA1 SER 280 HB2 -0.28 0.10 0.21 -0.04 3.95 3.94 1owbA1 SER 280 HB3 -0.19 0.10 0.12 -0.04 3.93 3.92 1owbA1 VAL 281 H -0.11 0.08 -0.26 -0.55 8.24 7.40 1owbA1 VAL 281 HA -0.05 -0.07 0.21 -0.75 4.13 3.47 1owbA1 VAL 281 HB -0.02 0.02 0.09 -0.04 2.12 2.17 1owbA1 VAL 281 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 1owbA1 VAL 281 HG23 -0.05 0.03 -0.17 -0.04 0.95 0.73 1owbA1 LYS 282 H -0.23 -0.42 -0.22 -0.55 8.42 7.00 1owbA1 LYS 282 HA -0.04 0.19 0.60 -0.75 4.32 4.31 1owbA1 LYS 282 HB2 -0.07 0.18 -0.23 -0.04 1.87 1.72 1owbA1 LYS 282 HB3 -0.19 -0.06 -0.13 -0.04 1.79 1.37 1owbA1 LYS 282 HG2 0.11 -0.02 -0.09 -0.04 1.46 1.41 1owbA1 LYS 282 HG3 0.01 0.03 0.08 -0.04 1.46 1.53 1owbA1 LYS 282 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 1owbA1 LYS 282 HD3 0.10 -0.03 -0.05 -0.04 1.68 1.66 1owbA1 LYS 282 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1owbA1 LYS 282 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1owbA1 HIS 283 H -0.28 -0.26 0.04 -0.55 8.41 7.36 1owbA1 HIS 283 HA -0.16 0.37 0.82 -0.75 4.63 4.91 1owbA1 HIS 283 HB2 -0.51 -0.21 0.20 -0.04 3.26 2.70 1owbA1 HIS 283 HB3 -0.68 0.12 0.05 -0.04 3.20 2.65 1owbA1 HIS 283 HD2 -0.14 0.11 -0.52 -0.04 6.97 6.37 1owbA1 HIS 283 HE1 -0.13 0.06 0.02 -0.04 7.75 7.65 1owbA1 ILE 284 H -0.00 0.07 0.10 -0.55 8.25 7.86 1owbA1 ILE 284 HA 0.47 -0.09 0.41 -0.75 4.18 4.21 1owbA1 ILE 284 HB 0.10 -0.11 0.09 -0.04 1.89 1.93 1owbA1 ILE 284 HG12 0.59 -0.02 0.05 -0.04 1.49 2.07 1owbA1 ILE 284 HG13 0.17 -0.17 0.03 -0.04 1.21 1.20 1owbA1 ILE 284 HG23 0.18 0.03 -0.13 -0.04 0.93 0.97 1owbA1 ILE 284 HD13 0.21 0.08 0.08 -0.04 0.88 1.21 1owbA1 PRO 285 HA 0.05 0.11 0.34 -0.51 4.44 4.43 1owbA1 PRO 285 HB2 0.02 0.15 -0.06 -0.04 2.28 2.35 1owbA1 PRO 285 HB3 0.04 -0.03 0.04 -0.04 2.02 2.02 1owbA1 PRO 285 HG2 -0.02 0.19 -0.59 -0.04 2.03 1.57 1owbA1 PRO 285 HG3 -0.02 -0.06 -0.30 -0.04 2.03 1.61 1owbA1 PRO 285 HD2 -0.02 -0.27 -0.17 -0.04 3.68 3.17 1owbA1 PRO 285 HD3 0.03 0.13 0.03 -0.04 3.65 3.80 1owbA1 GLU 286 H 0.01 0.41 -1.11 -0.55 8.60 7.37 1owbA1 GLU 286 HA 0.00 0.14 0.69 -0.75 4.29 4.37 1owbA1 GLU 286 HB2 -0.16 0.24 -0.03 -0.04 2.09 2.10 1owbA1 GLU 286 HB3 -0.35 -0.02 0.12 -0.04 1.99 1.70 1owbA1 GLU 286 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 1owbA1 GLU 286 HG3 -0.02 -0.13 -0.60 -0.04 2.34 1.55 1owbA1 PHE 287 H 0.13 0.17 -0.09 -0.55 8.34 8.00 1owbA1 PHE 287 HA 0.05 -0.13 0.29 -0.75 4.62 4.08 1owbA1 PHE 287 HB2 0.03 -0.03 0.12 -0.04 3.15 3.22 1owbA1 PHE 287 HB3 0.02 0.02 -0.00 -0.04 3.06 3.06 1owbA1 PHE 287 HD2 0.03 -0.04 -0.07 -0.04 7.28 7.16 1owbA1 PHE 287 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.32 1owbA1 PHE 287 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 1owbA1 PHE 288 H 0.19 0.17 -0.15 -0.55 8.34 7.99 1owbA1 PHE 288 HA 0.01 0.17 0.57 -0.75 4.62 4.61 1owbA1 PHE 288 HB2 -0.04 0.07 -0.06 -0.04 3.15 3.08 1owbA1 PHE 288 HB3 0.02 -0.02 -0.79 -0.04 3.06 2.23 1owbA1 PHE 288 HD2 0.03 -0.05 -0.05 -0.04 7.28 7.17 1owbA1 PHE 288 HE2 0.04 0.14 0.01 -0.04 7.38 7.53 1owbA1 PHE 288 HZ 0.05 0.04 0.05 -0.04 7.32 7.41 1owbA1 ARG 289 H 0.18 0.04 0.11 -0.55 8.46 8.24 1owbA1 ARG 289 HA -0.35 0.16 0.46 -0.75 4.34 3.86 1owbA1 ARG 289 HB2 0.16 -0.06 0.17 -0.04 1.90 2.14 1owbA1 ARG 289 HB3 0.10 0.11 -0.09 -0.04 1.80 1.88 1owbA1 ARG 289 HG2 -0.02 0.05 -0.09 -0.04 1.67 1.57 1owbA1 ARG 289 HG3 0.28 -0.07 -0.04 -0.04 1.67 1.80 1owbA1 ARG 289 HD2 0.21 0.03 -0.03 -0.04 3.22 3.39 1owbA1 ARG 289 HD3 0.24 -0.07 0.01 -0.04 3.22 3.35 1owbA1 ARG 290 H 0.10 -0.07 -0.13 -0.55 8.46 7.81 1owbA1 ARG 290 HA 0.17 0.16 0.30 -0.75 4.34 4.22 1owbA1 ARG 290 HB2 0.15 -0.10 0.02 -0.04 1.90 1.93 1owbA1 ARG 290 HB3 0.11 0.05 -0.05 -0.04 1.80 1.87 1owbA1 ARG 290 HG2 0.07 -0.06 0.07 -0.04 1.67 1.71 1owbA1 ARG 290 HG3 -0.04 0.03 0.00 -0.04 1.67 1.61 1owbA1 ARG 290 HD2 0.12 0.06 -0.05 -0.04 3.22 3.31 1owbA1 ARG 290 HD3 0.11 -0.06 -0.17 -0.04 3.22 3.06 1owbA1 ALA 291 H 0.12 0.14 -0.50 -0.55 8.40 7.61 1owbA1 ALA 291 HA 0.02 -0.00 0.29 -0.75 4.34 3.89 1owbA1 ALA 291 HB3 0.10 0.03 0.05 -0.04 1.41 1.56 1owbA1 LYS 292 H -0.05 0.22 -0.56 -0.55 8.42 7.48 1owbA1 LYS 292 HA -0.05 0.01 0.72 -0.75 4.32 4.25 1owbA1 LYS 292 HB2 -0.11 0.01 0.05 -0.04 1.87 1.78 1owbA1 LYS 292 HB3 -0.12 0.08 0.18 -0.04 1.79 1.89 1owbA1 LYS 292 HG2 -0.09 -0.01 0.00 -0.04 1.46 1.32 1owbA1 LYS 292 HG3 -0.07 -0.09 -0.07 -0.04 1.46 1.19 1owbA1 LYS 292 HD2 -0.04 -0.05 0.00 -0.04 1.69 1.56 1owbA1 LYS 292 HD3 -0.04 0.04 0.01 -0.04 1.68 1.65 1owbA1 LYS 292 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.88 1owbA1 LYS 292 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1owbA1 ASP 293 H -0.06 0.15 0.07 -0.55 8.40 8.01 1owbA1 ASP 293 HA -0.08 0.17 0.60 -0.75 4.63 4.57 1owbA1 ASP 293 HB2 0.13 -0.05 0.15 -0.04 2.71 2.89 1owbA1 ASP 293 HB3 0.11 0.15 -0.08 -0.04 2.70 2.84 1owbA1 LYS 294 H -0.06 0.09 0.07 -0.55 8.42 7.98 1owbA1 LYS 294 HA -0.02 0.12 0.52 -0.75 4.32 4.19 1owbA1 LYS 294 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 1owbA1 LYS 294 HB3 -0.03 -0.00 0.04 -0.04 1.79 1.76 1owbA1 LYS 294 HG2 -0.03 0.00 0.04 -0.04 1.46 1.43 1owbA1 LYS 294 HG3 -0.03 0.04 0.05 -0.04 1.46 1.48 1owbA1 LYS 294 HD2 -0.05 -0.25 0.10 -0.04 1.69 1.46 1owbA1 LYS 294 HD3 -0.04 0.02 0.06 -0.04 1.68 1.68 1owbA1 LYS 294 HE2 -0.04 0.10 0.07 -0.04 2.99 3.08 1owbA1 LYS 294 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.94 1owbA1 ASN 295 H -0.08 0.13 -0.13 -0.55 8.53 7.90 1owbA1 ASN 295 HA -0.05 0.12 0.71 -0.75 4.76 4.79 1owbA1 ASN 295 HB2 -0.11 0.11 -0.12 -0.04 2.88 2.72 1owbA1 ASN 295 HB3 -0.07 -0.11 -0.01 -0.04 2.79 2.56 1owbA1 ASN 295 HD21 -0.03 0.02 -0.05 -0.04 7.03 6.92 1owbA1 ASN 295 HD22 -0.04 -0.01 0.00 -0.04 7.74 7.65 1owbA1 ASP 296 H -0.06 0.06 0.05 -0.55 8.40 7.90 1owbA1 ASP 296 HA -0.21 0.29 0.54 -0.75 4.63 4.49 1owbA1 ASP 296 HB2 0.20 0.04 0.07 -0.04 2.71 2.98 1owbA1 ASP 296 HB3 0.06 0.10 0.09 -0.04 2.70 2.91 1owbA1 SER 297 H -0.11 0.06 0.04 -0.55 8.46 7.91 1owbA1 SER 297 HA -0.07 -0.06 0.20 -0.75 4.49 3.80 1owbA1 SER 297 HB2 -0.08 -0.01 0.18 -0.04 3.95 4.01 1owbA1 SER 297 HB3 -0.10 -0.09 -0.23 -0.04 3.93 3.47 1owbA1 PHE 298 H 0.05 -0.02 -0.28 -0.55 8.34 7.54 1owbA1 PHE 298 HA 0.15 0.23 0.29 -0.75 4.62 4.54 1owbA1 PHE 298 HB2 -0.02 -0.12 0.02 -0.04 3.15 2.98 1owbA1 PHE 298 HB3 0.07 0.41 -0.02 -0.04 3.06 3.48 1owbA1 PHE 298 HD2 0.05 -0.11 -0.04 -0.04 7.28 7.14 1owbA1 PHE 298 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.29 1owbA1 PHE 298 HZ -0.08 0.03 -0.00 -0.04 7.32 7.22 1owbA1 ARG 299 H 0.13 0.03 0.01 -0.55 8.46 8.07 1owbA1 ARG 299 HA 0.11 0.30 0.21 -0.75 4.34 4.21 1owbA1 ARG 299 HB2 -0.03 0.03 -0.05 -0.04 1.90 1.81 1owbA1 ARG 299 HB3 0.01 -0.09 0.04 -0.04 1.80 1.72 1owbA1 ARG 299 HG2 0.05 0.02 -0.28 -0.04 1.67 1.42 1owbA1 ARG 299 HG3 0.05 0.07 0.04 -0.04 1.67 1.79 1owbA1 ARG 299 HD2 -0.64 -0.14 0.07 -0.04 3.22 2.47 1owbA1 ARG 299 HD3 -0.16 0.00 -0.00 -0.04 3.22 3.02 1owbA1 LEU 300 H 0.10 0.02 -0.49 -0.55 8.37 7.46 1owbA1 LEU 300 HA 0.14 0.07 0.29 -0.75 4.35 4.09 1owbA1 LEU 300 HB2 0.06 -0.13 -0.08 -0.04 1.64 1.45 1owbA1 LEU 300 HB3 0.08 0.21 -0.12 -0.04 1.64 1.76 1owbA1 LEU 300 HG 0.12 0.06 -0.07 -0.04 1.64 1.71 1owbA1 LEU 300 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 1owbA1 LEU 300 HD23 0.04 0.01 -0.20 -0.04 0.89 0.70 1owbA1 MET 301 H 0.20 0.21 -0.35 -0.55 8.47 7.98 1owbA1 MET 301 HA 0.20 0.11 0.57 -0.75 4.52 4.64 1owbA1 MET 301 HB2 0.56 0.06 0.08 -0.04 2.15 2.81 1owbA1 MET 301 HB3 0.44 -0.03 0.10 -0.04 2.03 2.49 1owbA1 MET 301 HG2 0.16 -0.08 -0.10 -0.04 2.63 2.57 1owbA1 MET 301 HG3 0.12 0.42 0.15 -0.04 2.56 3.21 1owbA1 MET 301 HE3 -0.24 -0.02 -0.10 -0.04 2.10 1.70 1owbA1 GLY 302 H 0.13 0.25 -0.62 -0.55 8.43 7.64 1owbA1 GLY 302 HA2 0.05 -0.10 0.15 -0.51 4.01 3.60 1owbA1 GLY 302 HA3 -0.04 0.09 0.54 -0.51 4.01 4.10 1owbA1 PHE 303 H 0.19 0.66 -0.03 -0.55 8.34 8.61 1owbA1 PHE 303 HA -0.03 0.24 0.78 -0.75 4.62 4.86 1owbA1 PHE 303 HB2 0.20 -0.06 0.00 -0.04 3.15 3.25 1owbA1 PHE 303 HB3 -0.12 0.06 -0.16 -0.04 3.06 2.80 1owbA1 PHE 303 HD2 0.14 0.06 -0.20 -0.04 7.28 7.23 1owbA1 PHE 303 HE2 -0.08 -0.01 -0.12 -0.04 7.38 7.12 1owbA1 PHE 303 HZ 0.14 -0.10 -0.15 -0.04 7.32 7.17 1owbA1 GLY 304 H -0.13 0.78 0.09 -0.55 8.43 8.62 1owbA1 GLY 304 HA2 -1.22 0.11 0.35 -0.51 4.01 2.74 1owbA1 GLY 304 HA3 -0.31 0.16 0.60 -0.51 4.01 3.94 1owbA1 HIS 305 H -0.16 0.48 0.12 -0.55 8.41 8.31 1owbA1 HIS 305 HA 0.05 -0.02 0.42 -0.75 4.63 4.32 1owbA1 HIS 305 HB2 0.22 0.16 -0.12 -0.04 3.26 3.48 1owbA1 HIS 305 HB3 0.37 -0.04 -0.02 -0.04 3.20 3.47 1owbA1 HIS 305 HD2 0.15 0.05 0.05 -0.04 6.97 7.17 1owbA1 HIS 305 HE1 0.10 0.05 0.03 -0.04 7.75 7.88 1owbA1 ARG 306 H -0.17 0.09 0.13 -0.55 8.46 7.96 1owbA1 ARG 306 HA 0.03 0.20 0.42 -0.75 4.34 4.23 1owbA1 ARG 306 HB2 -0.01 0.07 0.09 -0.04 1.90 2.01 1owbA1 ARG 306 HB3 -0.05 -0.02 0.13 -0.04 1.80 1.82 1owbA1 ARG 306 HG2 -0.06 -0.00 0.04 -0.04 1.67 1.61 1owbA1 ARG 306 HG3 -0.04 -0.16 0.09 -0.04 1.67 1.52 1owbA1 ARG 306 HD2 0.01 0.08 -0.50 -0.04 3.22 2.76 1owbA1 ARG 306 HD3 -0.01 0.05 -0.07 -0.04 3.22 3.14 1owbA1 VAL 307 H 0.70 -0.07 -0.25 -0.55 8.24 8.07 1owbA1 VAL 307 HA -0.13 0.11 0.45 -0.75 4.13 3.82 1owbA1 VAL 307 HB -0.48 -0.05 0.06 -0.04 2.12 1.60 1owbA1 VAL 307 HG13 -1.01 0.00 -0.14 -0.04 0.97 -0.22 1owbA1 VAL 307 HG23 -0.03 -0.00 -0.01 -0.04 0.95 0.86 1owbA1 TYR 308 H 0.13 0.05 -0.12 -0.55 8.29 7.79 1owbA1 TYR 308 HA -0.06 0.27 1.02 -0.75 4.56 5.03 1owbA1 TYR 308 HB2 0.00 -0.06 -0.05 -0.04 3.06 2.90 1owbA1 TYR 308 HB3 -0.28 0.09 0.20 -0.04 2.98 2.95 1owbA1 TYR 308 HD2 -0.13 0.04 0.06 -0.04 7.15 7.08 1owbA1 TYR 308 HE2 -0.08 0.03 -0.10 -0.04 6.85 6.66 1owbA1 LYS 309 H 0.03 0.37 0.29 -0.55 8.42 8.55 1owbA1 LYS 309 HA 0.11 0.20 0.59 -0.75 4.32 4.46 1owbA1 LYS 309 HB2 0.02 -0.09 0.12 -0.04 1.87 1.87 1owbA1 LYS 309 HB3 0.00 0.00 0.30 -0.04 1.79 2.05 1owbA1 LYS 309 HG2 0.05 0.06 -0.09 -0.04 1.46 1.44 1owbA1 LYS 309 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 1owbA1 LYS 309 HD2 0.01 -0.11 0.07 -0.04 1.69 1.62 1owbA1 LYS 309 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1owbA1 LYS 309 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1owbA1 LYS 309 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1owbA1 ASN 310 H -0.13 0.04 0.19 -0.55 8.53 8.08 1owbA1 ASN 310 HA 0.11 0.27 0.82 -0.75 4.76 5.21 1owbA1 ASN 310 HB2 0.16 -0.04 0.07 -0.04 2.88 3.03 1owbA1 ASN 310 HB3 0.19 0.02 0.03 -0.04 2.79 2.99 1owbA1 ASN 310 HD21 0.05 -0.02 0.07 -0.04 7.03 7.08 1owbA1 ASN 310 HD22 0.04 0.04 0.12 -0.04 7.74 7.90 1owbA1 TYR 311 H -0.68 0.13 0.10 -0.55 8.29 7.29 1owbA1 TYR 311 HA -1.33 0.19 0.48 -0.75 4.56 3.15 1owbA1 TYR 311 HB2 -0.28 -0.05 -0.04 -0.04 3.06 2.65 1owbA1 TYR 311 HB3 -0.23 0.18 -0.17 -0.04 2.98 2.72 1owbA1 TYR 311 HD2 -0.17 -0.02 -0.40 -0.04 7.15 6.52 1owbA1 TYR 311 HE2 -0.10 0.04 -0.04 -0.04 6.85 6.71 1owbA1 ASP 312 H -0.25 0.29 0.04 -0.55 8.40 7.92 1owbA1 ASP 312 HA -0.58 0.20 0.76 -0.75 4.63 4.25 1owbA1 ASP 312 HB2 0.19 0.14 0.01 -0.04 2.71 3.02 1owbA1 ASP 312 HB3 0.04 0.05 0.24 -0.04 2.70 2.99 1owbA1 PRO 313 HA -0.00 0.11 0.38 -0.51 4.44 4.42 1owbA1 PRO 313 HB2 -0.14 -0.05 0.00 -0.04 2.28 2.05 1owbA1 PRO 313 HB3 -0.12 0.36 0.15 -0.04 2.02 2.36 1owbA1 PRO 313 HG2 -0.50 -0.05 -0.01 -0.04 2.03 1.43 1owbA1 PRO 313 HG3 -0.55 0.06 -0.27 -0.04 2.03 1.24 1owbA1 PRO 313 HD2 -1.94 0.07 0.27 -0.04 3.68 2.04 1owbA1 PRO 313 HD3 -0.95 0.24 0.11 -0.04 3.65 3.02 1owbA1 ARG 314 H -0.23 0.09 -0.33 -0.55 8.46 7.44 1owbA1 ARG 314 HA -0.09 0.09 0.42 -0.75 4.34 4.01 1owbA1 ARG 314 HB2 -0.17 -0.10 0.05 -0.04 1.90 1.64 1owbA1 ARG 314 HB3 -0.18 0.10 0.08 -0.04 1.80 1.76 1owbA1 ARG 314 HG2 -0.13 0.05 0.04 -0.04 1.67 1.59 1owbA1 ARG 314 HG3 -0.16 -0.10 0.02 -0.04 1.67 1.39 1owbA1 ARG 314 HD2 -0.36 0.35 0.09 -0.04 3.22 3.26 1owbA1 ARG 314 HD3 -0.31 0.03 0.01 -0.04 3.22 2.91 1owbA1 ALA 315 H -0.04 0.42 -0.24 -0.55 8.40 7.99 1owbA1 ALA 315 HA 0.09 0.01 0.40 -0.75 4.34 4.08 1owbA1 ALA 315 HB3 0.21 0.01 -0.02 -0.04 1.41 1.57 1owbA1 THR 316 H -0.04 0.34 -0.44 -0.55 8.28 7.58 1owbA1 THR 316 HA -0.09 0.10 0.41 -0.75 4.39 4.06 1owbA1 THR 316 HB -0.05 -0.00 0.15 -0.04 4.32 4.37 1owbA1 THR 316 HG23 -0.07 0.00 -0.10 -0.04 1.22 1.02 1owbA1 VAL 317 H -0.04 0.20 -0.03 -0.55 8.24 7.82 1owbA1 VAL 317 HA -0.04 0.10 0.44 -0.75 4.13 3.87 1owbA1 VAL 317 HB -0.02 0.04 0.06 -0.04 2.12 2.16 1owbA1 VAL 317 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 1owbA1 VAL 317 HG23 -0.02 -0.00 0.00 -0.04 0.95 0.89 1owbA1 MET 318 H -0.03 0.21 -0.30 -0.55 8.47 7.80 1owbA1 MET 318 HA 0.00 0.09 0.31 -0.75 4.52 4.17 1owbA1 MET 318 HB2 0.03 0.08 0.05 -0.04 2.15 2.27 1owbA1 MET 318 HB3 0.10 0.01 0.03 -0.04 2.03 2.12 1owbA1 MET 318 HG2 0.17 0.05 -0.04 -0.04 2.63 2.76 1owbA1 MET 318 HG3 0.11 -0.03 -0.17 -0.04 2.56 2.43 1owbA1 MET 318 HE3 0.04 0.00 -0.12 -0.04 2.10 1.98 1owbA1 ARG 319 H -0.25 0.52 -0.21 -0.55 8.46 7.97 1owbA1 ARG 319 HA -0.66 0.02 0.48 -0.75 4.34 3.43 1owbA1 ARG 319 HB2 -1.23 0.06 0.12 -0.04 1.90 0.81 1owbA1 ARG 319 HB3 -0.37 0.11 0.14 -0.04 1.80 1.64 1owbA1 ARG 319 HG2 -0.25 -0.02 -0.22 -0.04 1.67 1.14 1owbA1 ARG 319 HG3 -0.61 -0.04 0.02 -0.04 1.67 1.00 1owbA1 ARG 319 HD2 -0.25 0.03 -0.01 -0.04 3.22 2.94 1owbA1 ARG 319 HD3 -0.15 0.01 -0.04 -0.04 3.22 3.00 1owbA1 GLU 320 H -0.13 0.38 -0.14 -0.55 8.60 8.17 1owbA1 GLU 320 HA -0.03 0.03 0.40 -0.75 4.29 3.93 1owbA1 GLU 320 HB2 -0.05 0.10 0.14 -0.04 2.09 2.25 1owbA1 GLU 320 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 1owbA1 GLU 320 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 1owbA1 GLU 320 HG3 -0.08 0.08 0.09 -0.04 2.34 2.39 1owbA1 THR 321 H -0.04 0.45 -0.29 -0.55 8.28 7.86 1owbA1 THR 321 HA 0.00 0.01 0.39 -0.75 4.39 4.04 1owbA1 THR 321 HB 0.01 0.11 0.13 -0.04 4.32 4.53 1owbA1 THR 321 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.13 1owbA1 CYS 322 H -0.01 0.48 -0.28 -0.55 8.50 8.14 1owbA1 CYS 322 HA 0.04 -0.02 0.41 -0.75 4.58 4.26 1owbA1 CYS 322 HB2 0.09 0.05 0.15 -0.04 2.97 3.22 1owbA1 CYS 322 HB3 0.01 0.22 0.26 -0.04 2.97 3.42 1owbA1 HIS 323 H 0.10 0.45 -0.15 -0.55 8.41 8.27 1owbA1 HIS 323 HA 0.01 0.06 0.49 -0.75 4.63 4.44 1owbA1 HIS 323 HB2 -0.01 0.03 0.08 -0.04 3.26 3.33 1owbA1 HIS 323 HB3 -0.01 0.07 0.02 -0.04 3.20 3.23 1owbA1 HIS 323 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.89 1owbA1 HIS 323 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 1owbA1 GLU 324 H 0.02 0.35 -0.31 -0.55 8.60 8.12 1owbA1 GLU 324 HA -0.10 0.04 0.49 -0.75 4.29 3.97 1owbA1 GLU 324 HB2 -0.01 0.19 0.21 -0.04 2.09 2.44 1owbA1 GLU 324 HB3 -0.02 -0.05 -0.06 -0.04 1.99 1.82 1owbA1 GLU 324 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.27 1owbA1 GLU 324 HG3 -0.02 0.06 0.04 -0.04 2.34 2.39 1owbA1 VAL 325 H 0.00 0.49 -0.08 -0.55 8.24 8.10 1owbA1 VAL 325 HA -0.01 -0.04 0.36 -0.75 4.13 3.69 1owbA1 VAL 325 HB 0.02 0.15 0.15 -0.04 2.12 2.39 1owbA1 VAL 325 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 1owbA1 VAL 325 HG23 0.02 0.05 0.03 -0.04 0.95 1.01 1owbA1 LEU 326 H 0.01 0.39 -0.21 -0.55 8.37 8.02 1owbA1 LEU 326 HA 0.00 0.07 0.32 -0.75 4.35 3.99 1owbA1 LEU 326 HB2 0.09 0.05 0.15 -0.04 1.64 1.88 1owbA1 LEU 326 HB3 0.06 0.02 -0.06 -0.04 1.64 1.62 1owbA1 LEU 326 HG 0.05 0.01 0.05 -0.04 1.64 1.71 1owbA1 LEU 326 HD13 0.03 0.04 -0.03 -0.04 0.93 0.93 1owbA1 LEU 326 HD23 0.12 -0.02 -0.03 -0.04 0.89 0.92 1owbA1 LYS 327 H -0.13 0.40 -0.30 -0.55 8.42 7.83 1owbA1 LYS 327 HA -0.09 0.04 0.48 -0.75 4.32 4.00 1owbA1 LYS 327 HB2 -0.17 0.10 0.22 -0.04 1.87 1.97 1owbA1 LYS 327 HB3 -0.12 -0.07 0.01 -0.04 1.79 1.57 1owbA1 LYS 327 HG2 -0.22 -0.05 0.05 -0.04 1.46 1.20 1owbA1 LYS 327 HG3 -0.64 0.14 0.09 -0.04 1.46 1.01 1owbA1 LYS 327 HD2 -0.30 -0.00 -0.03 -0.04 1.69 1.32 1owbA1 LYS 327 HD3 -0.15 -0.04 0.01 -0.04 1.68 1.45 1owbA1 LYS 327 HE2 -0.10 -0.02 -0.00 -0.04 2.99 2.83 1owbA1 LYS 327 HE3 -0.64 0.01 -0.01 -0.04 2.99 2.30 1owbA1 GLU 328 H -0.06 0.63 -0.10 -0.55 8.60 8.53 1owbA1 GLU 328 HA -0.04 -0.04 0.41 -0.75 4.29 3.87 1owbA1 GLU 328 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 1owbA1 GLU 328 HB3 -0.03 0.22 0.18 -0.04 1.99 2.32 1owbA1 GLU 328 HG2 -0.02 -0.18 -0.01 -0.04 2.34 2.09 1owbA1 GLU 328 HG3 -0.03 0.06 -0.13 -0.04 2.34 2.20 1owbA1 LEU 329 H -0.03 0.37 -0.54 -0.55 8.37 7.62 1owbA1 LEU 329 HA -0.03 0.07 0.65 -0.75 4.35 4.29 1owbA1 LEU 329 HB2 -0.02 0.03 0.12 -0.04 1.64 1.74 1owbA1 LEU 329 HB3 -0.02 -0.04 0.11 -0.04 1.64 1.65 1owbA1 LEU 329 HG -0.02 0.14 -0.06 -0.04 1.64 1.66 1owbA1 LEU 329 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 1owbA1 LEU 329 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.69 1owbA1 GLY 330 H -0.03 0.30 -0.62 -0.55 8.43 7.54 1owbA1 GLY 330 HA2 -0.02 0.08 0.38 -0.51 4.01 3.94 1owbA1 GLY 330 HA3 -0.02 -0.06 0.38 -0.51 4.01 3.80 1owbA1 THR 331 H -0.01 0.12 0.01 -0.55 8.28 7.85 1owbA1 THR 331 HA -0.00 0.13 0.61 -0.75 4.39 4.38 1owbA1 THR 331 HB -0.01 0.01 0.20 -0.04 4.32 4.48 1owbA1 THR 331 HG23 -0.00 0.00 0.04 -0.04 1.22 1.21 1owbA1 LYS 332 H -0.00 0.25 -0.00 -0.55 8.42 8.11 1owbA1 LYS 332 HA -0.01 0.07 0.58 -0.75 4.32 4.21 1owbA1 LYS 332 HB2 -0.01 -0.02 -0.28 -0.04 1.87 1.51 1owbA1 LYS 332 HB3 -0.01 0.15 -0.03 -0.04 1.79 1.86 1owbA1 LYS 332 HG2 -0.02 0.02 0.00 -0.04 1.46 1.43 1owbA1 LYS 332 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 1owbA1 LYS 332 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.67 1owbA1 LYS 332 HD3 -0.01 -0.03 0.18 -0.04 1.68 1.78 1owbA1 LYS 332 HE2 -0.01 0.08 -0.02 -0.04 2.99 2.99 1owbA1 LYS 332 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 1owbA1 ASP 333 H 0.00 0.33 0.21 -0.55 8.40 8.39 1owbA1 ASP 333 HA 0.01 0.03 0.67 -0.75 4.63 4.58 1owbA1 ASP 333 HB2 0.02 0.11 0.31 -0.04 2.71 3.11 1owbA1 ASP 333 HB3 0.02 -0.06 0.17 -0.04 2.70 2.80 1owbA1 ASP 334 H 0.00 0.31 0.14 -0.55 8.40 8.30 1owbA1 ASP 334 HA 0.01 0.24 0.86 -0.75 4.63 4.99 1owbA1 ASP 334 HB2 -0.00 -0.00 0.08 -0.04 2.71 2.75 1owbA1 ASP 334 HB3 -0.00 0.00 -0.03 -0.04 2.70 2.63 1owbA1 LEU 335 H -0.00 0.18 0.19 -0.55 8.37 8.19 1owbA1 LEU 335 HA -0.02 0.08 0.45 -0.75 4.35 4.11 1owbA1 LEU 335 HB2 -0.02 0.18 0.26 -0.04 1.64 2.02 1owbA1 LEU 335 HB3 -0.01 -0.01 0.18 -0.04 1.64 1.76 1owbA1 LEU 335 HG 0.00 0.00 -0.10 -0.04 1.64 1.51 1owbA1 LEU 335 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 1owbA1 LEU 335 HD23 0.00 -0.05 0.18 -0.04 0.89 0.98 1owbA1 LEU 336 H 0.01 0.07 -0.69 -0.55 8.37 7.21 1owbA1 LEU 336 HA 0.02 0.08 0.98 -0.75 4.35 4.68 1owbA1 LEU 336 HB2 0.02 0.02 0.08 -0.04 1.64 1.72 1owbA1 LEU 336 HB3 0.03 -0.01 0.18 -0.04 1.64 1.80 1owbA1 LEU 336 HG 0.03 -0.07 0.04 -0.04 1.64 1.61 1owbA1 LEU 336 HD13 0.02 0.05 -0.16 -0.04 0.93 0.81 1owbA1 LEU 336 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 1owbA1 GLU 337 H 0.02 0.28 -0.11 -0.55 8.60 8.24 1owbA1 GLU 337 HA 0.04 0.19 0.73 -0.75 4.29 4.50 1owbA1 GLU 337 HB2 0.01 0.01 -0.03 -0.04 2.09 2.04 1owbA1 GLU 337 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 1owbA1 GLU 337 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 1owbA1 GLU 337 HG3 0.01 0.20 -0.23 -0.04 2.34 2.28 1owbA1 VAL 338 H 0.04 0.15 0.14 -0.55 8.24 8.02 1owbA1 VAL 338 HA 0.06 0.10 0.56 -0.75 4.13 4.09 1owbA1 VAL 338 HB 0.09 0.03 0.06 -0.04 2.12 2.25 1owbA1 VAL 338 HG13 0.01 0.02 0.09 -0.04 0.97 1.04 1owbA1 VAL 338 HG23 0.07 0.06 0.04 -0.04 0.95 1.07 1owbA1 ALA 339 H 0.07 0.12 -0.25 -0.55 8.40 7.80 1owbA1 ALA 339 HA 0.19 0.14 0.36 -0.75 4.34 4.27 1owbA1 ALA 339 HB3 0.03 0.05 -0.02 -0.04 1.41 1.43 1owbA1 MET 340 H 0.10 0.12 -0.34 -0.55 8.47 7.81 1owbA1 MET 340 HA 0.15 0.11 0.47 -0.75 4.52 4.49 1owbA1 MET 340 HB2 0.06 0.10 0.05 -0.04 2.15 2.33 1owbA1 MET 340 HB3 0.06 0.03 0.00 -0.04 2.03 2.07 1owbA1 MET 340 HG2 0.03 0.03 0.01 -0.04 2.63 2.66 1owbA1 MET 340 HG3 0.08 -0.07 -0.04 -0.04 2.56 2.48 1owbA1 MET 340 HE3 0.06 -0.03 0.10 -0.04 2.10 2.18 1owbA1 GLU 341 H 0.09 0.23 -0.32 -0.55 8.60 8.06 1owbA1 GLU 341 HA 0.05 0.10 0.57 -0.75 4.29 4.25 1owbA1 GLU 341 HB2 0.04 0.10 0.13 -0.04 2.09 2.32 1owbA1 GLU 341 HB3 0.06 -0.04 0.18 -0.04 1.99 2.14 1owbA1 GLU 341 HG2 0.03 0.08 0.09 -0.04 2.34 2.50 1owbA1 GLU 341 HG3 0.03 -0.06 -0.11 -0.04 2.34 2.16 1owbA1 LEU 342 H 0.16 0.83 -0.01 -0.55 8.37 8.80 1owbA1 LEU 342 HA 0.05 -0.00 0.35 -0.75 4.35 3.99 1owbA1 LEU 342 HB2 0.44 0.06 0.12 -0.04 1.64 2.22 1owbA1 LEU 342 HB3 0.55 0.02 -0.06 -0.04 1.64 2.12 1owbA1 LEU 342 HG 0.20 0.06 0.01 -0.04 1.64 1.87 1owbA1 LEU 342 HD13 0.37 0.00 -0.07 -0.04 0.93 1.19 1owbA1 LEU 342 HD23 0.16 -0.02 -0.06 -0.04 0.89 0.93 1owbA1 GLU 343 H 0.24 0.36 -0.45 -0.55 8.60 8.20 1owbA1 GLU 343 HA -0.08 0.05 0.41 -0.75 4.29 3.92 1owbA1 GLU 343 HB2 0.33 0.03 0.10 -0.04 2.09 2.52 1owbA1 GLU 343 HB3 0.19 0.09 0.15 -0.04 1.99 2.37 1owbA1 GLU 343 HG2 0.09 0.01 -0.30 -0.04 2.34 2.10 1owbA1 GLU 343 HG3 0.10 -0.03 0.02 -0.04 2.34 2.39 1owbA1 ASN 344 H 0.06 0.41 -0.24 -0.55 8.53 8.21 1owbA1 ASN 344 HA 0.01 0.01 0.39 -0.75 4.76 4.42 1owbA1 ASN 344 HB2 0.03 0.09 0.17 -0.04 2.88 3.13 1owbA1 ASN 344 HB3 0.01 0.08 0.21 -0.04 2.79 3.05 1owbA1 ASN 344 HD21 -0.00 -0.02 -0.10 -0.04 7.03 6.86 1owbA1 ASN 344 HD22 -0.02 0.04 -0.29 -0.04 7.74 7.43 1owbA1 ILE 345 H -0.08 0.76 -0.10 -0.55 8.25 8.28 1owbA1 ILE 345 HA -0.17 -0.02 0.39 -0.75 4.18 3.63 1owbA1 ILE 345 HB -0.33 0.15 0.09 -0.04 1.89 1.76 1owbA1 ILE 345 HG12 -0.08 -0.05 0.00 -0.04 1.49 1.32 1owbA1 ILE 345 HG13 -0.06 0.26 0.05 -0.04 1.21 1.41 1owbA1 ILE 345 HG23 -0.61 -0.03 -0.06 -0.04 0.93 0.20 1owbA1 ILE 345 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.70 1owbA1 ALA 346 H -0.20 0.42 -0.38 -0.55 8.40 7.70 1owbA1 ALA 346 HA -0.28 -0.01 0.49 -0.75 4.34 3.78 1owbA1 ALA 346 HB3 0.04 0.08 0.13 -0.04 1.41 1.62 1owbA1 LEU 347 H -0.04 0.35 -0.21 -0.55 8.37 7.92 1owbA1 LEU 347 HA 0.04 0.09 0.53 -0.75 4.35 4.25 1owbA1 LEU 347 HB2 0.01 0.07 0.12 -0.04 1.64 1.79 1owbA1 LEU 347 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1owbA1 LEU 347 HG 0.04 0.21 0.01 -0.04 1.64 1.86 1owbA1 LEU 347 HD13 0.04 -0.04 -0.07 -0.04 0.93 0.83 1owbA1 LEU 347 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.88 1owbA1 ASN 348 H -0.05 0.31 -0.14 -0.55 8.53 8.11 1owbA1 ASN 348 HA 0.01 0.23 1.01 -0.75 4.76 5.25 1owbA1 ASN 348 HB2 -0.02 0.06 -0.00 -0.04 2.88 2.88 1owbA1 ASN 348 HB3 -0.00 -0.08 0.09 -0.04 2.79 2.76 1owbA1 ASN 348 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.87 1owbA1 ASN 348 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.71 1owbA1 ASP 349 H -0.08 0.51 0.02 -0.55 8.40 8.30 1owbA1 ASP 349 HA 0.01 0.15 0.71 -0.75 4.63 4.74 1owbA1 ASP 349 HB2 -0.19 0.06 0.20 -0.04 2.71 2.75 1owbA1 ASP 349 HB3 -0.01 -0.05 0.22 -0.04 2.70 2.82 1owbA1 PRO 350 HA 0.05 0.11 0.35 -0.51 4.44 4.43 1owbA1 PRO 350 HB2 0.07 -0.00 0.03 -0.04 2.28 2.34 1owbA1 PRO 350 HB3 0.04 0.05 0.08 -0.04 2.02 2.14 1owbA1 PRO 350 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1owbA1 PRO 350 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 1owbA1 PRO 350 HD2 0.06 0.04 0.23 -0.04 3.68 3.97 1owbA1 PRO 350 HD3 0.03 0.33 0.37 -0.04 3.65 4.33 1owbA1 TYR 351 H 0.24 0.11 -0.29 -0.55 8.29 7.80 1owbA1 TYR 351 HA 0.00 0.10 0.51 -0.75 4.56 4.42 1owbA1 TYR 351 HB2 0.04 0.01 0.04 -0.04 3.06 3.12 1owbA1 TYR 351 HB3 0.17 -0.01 0.03 -0.04 2.98 3.12 1owbA1 TYR 351 HD2 -0.18 -0.01 -0.11 -0.04 7.15 6.80 1owbA1 TYR 351 HE2 -0.23 0.01 -0.05 -0.04 6.85 6.54 1owbA1 PHE 352 H 0.46 0.13 -0.16 -0.55 8.34 8.22 1owbA1 PHE 352 HA -0.29 0.02 0.42 -0.75 4.62 4.01 1owbA1 PHE 352 HB2 -0.07 0.11 0.18 -0.04 3.15 3.32 1owbA1 PHE 352 HB3 -0.14 0.19 0.07 -0.04 3.06 3.15 1owbA1 PHE 352 HD2 -0.13 0.00 0.02 -0.04 7.28 7.14 1owbA1 PHE 352 HE2 -0.51 0.00 -0.07 -0.04 7.38 6.76 1owbA1 PHE 352 HZ -0.14 0.01 -0.08 -0.04 7.32 7.07 1owbA1 ILE 353 H 0.09 0.50 -0.23 -0.55 8.25 8.05 1owbA1 ILE 353 HA 0.04 0.09 0.36 -0.75 4.18 3.92 1owbA1 ILE 353 HB 0.03 -0.03 0.02 -0.04 1.89 1.87 1owbA1 ILE 353 HG12 0.04 0.07 -0.16 -0.04 1.49 1.41 1owbA1 ILE 353 HG13 0.06 0.13 -0.36 -0.04 1.21 0.99 1owbA1 ILE 353 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1owbA1 ILE 353 HD13 0.03 -0.03 -0.25 -0.04 0.88 0.59 1owbA1 GLU 354 H -0.05 0.45 -0.24 -0.55 8.60 8.21 1owbA1 GLU 354 HA -0.05 0.00 0.36 -0.75 4.29 3.86 1owbA1 GLU 354 HB2 -0.04 0.03 0.17 -0.04 2.09 2.20 1owbA1 GLU 354 HB3 -0.17 0.06 0.25 -0.04 1.99 2.09 1owbA1 GLU 354 HG2 -0.08 -0.06 -0.01 -0.04 2.34 2.15 1owbA1 GLU 354 HG3 -0.12 0.03 -0.31 -0.04 2.34 1.90 1owbA1 LYS 355 H -0.34 0.51 -0.09 -0.55 8.42 7.94 1owbA1 LYS 355 HA -0.18 0.06 0.49 -0.75 4.32 3.95 1owbA1 LYS 355 HB2 -0.59 0.04 0.01 -0.04 1.87 1.29 1owbA1 LYS 355 HB3 -0.32 -0.07 0.07 -0.04 1.79 1.43 1owbA1 LYS 355 HG2 -0.57 -0.00 0.03 -0.04 1.46 0.88 1owbA1 LYS 355 HG3 -0.91 -0.03 -0.00 -0.04 1.46 0.48 1owbA1 LYS 355 HD2 -0.17 -0.04 0.01 -0.04 1.69 1.44 1owbA1 LYS 355 HD3 -0.17 0.03 -0.05 -0.04 1.68 1.45 1owbA1 LYS 355 HE2 -0.11 -0.01 -0.02 -0.04 2.99 2.81 1owbA1 LYS 355 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 1owbA1 LYS 356 H -0.10 0.24 -0.87 -0.55 8.42 7.13 1owbA1 LYS 356 HA 0.02 0.09 0.31 -0.75 4.32 3.99 1owbA1 LYS 356 HB2 -0.00 0.05 -0.07 -0.04 1.87 1.80 1owbA1 LYS 356 HB3 0.16 -0.03 0.27 -0.04 1.79 2.15 1owbA1 LYS 356 HG2 0.09 -0.05 0.10 -0.04 1.46 1.56 1owbA1 LYS 356 HG3 0.01 0.17 -0.02 -0.04 1.46 1.59 1owbA1 LYS 356 HD2 0.03 -0.06 -0.00 -0.04 1.69 1.62 1owbA1 LYS 356 HD3 0.10 0.30 0.11 -0.04 1.68 2.15 1owbA1 LYS 356 HE2 0.02 0.06 0.03 -0.04 2.99 3.06 1owbA1 LYS 356 HE3 0.03 -0.11 0.00 -0.04 2.99 2.87 1owbA1 LEU 357 H -0.16 0.70 -0.06 -0.55 8.37 8.31 1owbA1 LEU 357 HA -0.31 0.06 0.37 -0.75 4.35 3.72 1owbA1 LEU 357 HB2 -0.45 0.00 0.14 -0.04 1.64 1.29 1owbA1 LEU 357 HB3 -0.39 -0.06 0.07 -0.04 1.64 1.23 1owbA1 LEU 357 HG -1.28 -0.03 -0.10 -0.04 1.64 0.20 1owbA1 LEU 357 HD13 -0.39 -0.00 -0.28 -0.04 0.93 0.21 1owbA1 LEU 357 HD23 -1.45 -0.00 -0.08 -0.04 0.89 -0.68 1owbA1 TYR 358 H -0.34 0.39 -0.39 -0.55 8.29 7.39 1owbA1 TYR 358 HA 0.09 0.19 0.43 -0.75 4.56 4.52 1owbA1 TYR 358 HB2 0.10 -0.01 0.00 -0.04 3.06 3.11 1owbA1 TYR 358 HB3 0.08 0.14 -0.00 -0.04 2.98 3.16 1owbA1 TYR 358 HD2 0.08 0.10 -0.41 -0.04 7.15 6.88 1owbA1 TYR 358 HE2 0.11 0.08 -0.35 -0.04 6.85 6.65 1owbA1 PRO 359 HA -0.32 0.35 0.69 -0.51 4.44 4.64 1owbA1 PRO 359 HB2 -0.02 -0.07 0.15 -0.04 2.28 2.30 1owbA1 PRO 359 HB3 -1.02 0.01 0.12 -0.04 2.02 1.09 1owbA1 PRO 359 HG2 -0.06 0.01 0.10 -0.04 2.03 2.03 1owbA1 PRO 359 HG3 -0.24 0.10 0.09 -0.04 2.03 1.93 1owbA1 PRO 359 HD2 0.16 0.04 0.18 -0.04 3.68 4.01 1owbA1 PRO 359 HD3 0.14 0.23 0.16 -0.04 3.65 4.14 1owbA1 ASN 360 H 0.02 0.67 0.28 -0.55 8.53 8.95 1owbA1 ASN 360 HA 0.25 0.12 0.77 -0.75 4.76 5.15 1owbA1 ASN 360 HB2 0.23 -0.17 0.12 -0.04 2.88 3.01 1owbA1 ASN 360 HB3 0.32 0.14 -0.09 -0.04 2.79 3.13 1owbA1 ASN 360 HD21 0.14 0.18 0.03 -0.04 7.03 7.34 1owbA1 ASN 360 HD22 0.18 0.71 -0.00 -0.04 7.74 8.59 1owbA1 VAL 361 H 0.08 0.13 0.11 -0.55 8.24 8.01 1owbA1 VAL 361 HA 0.19 0.07 0.29 -0.75 4.13 3.93 1owbA1 VAL 361 HB -0.07 -0.13 -0.08 -0.04 2.12 1.79 1owbA1 VAL 361 HG13 -0.20 0.04 -0.08 -0.04 0.97 0.70 1owbA1 VAL 361 HG23 -0.09 0.04 -0.12 -0.04 0.95 0.74 1owbA1 ASP 362 H 0.07 0.10 -0.36 -0.55 8.40 7.66 1owbA1 ASP 362 HA 0.08 0.07 0.48 -0.75 4.63 4.50 1owbA1 ASP 362 HB2 0.13 0.07 -0.03 -0.04 2.71 2.85 1owbA1 ASP 362 HB3 0.25 0.08 0.02 -0.04 2.70 3.01 1owbA1 PHE 363 H 0.07 0.49 -0.27 -0.55 8.34 8.08 1owbA1 PHE 363 HA -0.21 0.20 0.53 -0.75 4.62 4.39 1owbA1 PHE 363 HB2 -0.46 0.24 0.31 -0.04 3.15 3.19 1owbA1 PHE 363 HB3 -0.64 0.08 0.16 -0.04 3.06 2.63 1owbA1 PHE 363 HD2 -1.19 0.07 -0.02 -0.04 7.28 6.11 1owbA1 PHE 363 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.27 1owbA1 PHE 363 HZ 0.07 0.14 0.04 -0.04 7.32 7.53 1owbA1 TYR 364 H -0.08 0.24 -0.12 -0.55 8.29 7.78 1owbA1 TYR 364 HA -0.18 0.08 0.37 -0.75 4.56 4.08 1owbA1 TYR 364 HB2 0.04 0.02 -0.04 -0.04 3.06 3.04 1owbA1 TYR 364 HB3 0.01 0.09 -0.18 -0.04 2.98 2.86 1owbA1 TYR 364 HD2 0.08 -0.04 -0.06 -0.04 7.15 7.09 1owbA1 TYR 364 HE2 0.21 0.05 -0.06 -0.04 6.85 7.00 1owbA1 SER 365 H 0.10 0.51 -0.06 -0.55 8.46 8.46 1owbA1 SER 365 HA 0.06 0.03 0.35 -0.75 4.49 4.18 1owbA1 SER 365 HB2 0.17 -0.03 0.09 -0.04 3.95 4.14 1owbA1 SER 365 HB3 0.24 0.00 -0.04 -0.04 3.93 4.09 1owbA1 GLY 366 H -0.04 0.41 -0.48 -0.55 8.43 7.77 1owbA1 GLY 366 HA2 -0.58 -0.03 0.31 -0.51 4.01 3.21 1owbA1 GLY 366 HA3 -0.10 0.19 0.27 -0.51 4.01 3.87 1owbA1 ILE 367 H -0.20 0.34 -0.29 -0.55 8.25 7.56 1owbA1 ILE 367 HA -0.09 0.02 0.43 -0.75 4.18 3.80 1owbA1 ILE 367 HB -0.07 0.12 0.17 -0.04 1.89 2.07 1owbA1 ILE 367 HG12 -0.26 -0.08 0.02 -0.04 1.49 1.13 1owbA1 ILE 367 HG13 -0.56 0.29 0.08 -0.04 1.21 0.98 1owbA1 ILE 367 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1owbA1 ILE 367 HD13 -0.39 -0.03 -0.08 -0.04 0.88 0.34 1owbA1 ILE 368 H -0.04 0.63 -0.05 -0.55 8.25 8.25 1owbA1 ILE 368 HA 0.00 0.02 0.40 -0.75 4.18 3.84 1owbA1 ILE 368 HB -0.01 0.09 0.14 -0.04 1.89 2.08 1owbA1 ILE 368 HG12 0.03 -0.04 0.00 -0.04 1.49 1.45 1owbA1 ILE 368 HG13 0.04 0.20 0.08 -0.04 1.21 1.49 1owbA1 ILE 368 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 1owbA1 ILE 368 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.76 1owbA1 LEU 369 H -0.17 0.73 -0.12 -0.55 8.37 8.27 1owbA1 LEU 369 HA -0.05 -0.01 0.39 -0.75 4.35 3.93 1owbA1 LEU 369 HB2 -0.93 0.06 0.08 -0.04 1.64 0.81 1owbA1 LEU 369 HB3 -0.45 -0.01 -0.08 -0.04 1.64 1.06 1owbA1 LEU 369 HG -0.20 0.21 0.00 -0.04 1.64 1.61 1owbA1 LEU 369 HD13 -0.51 -0.03 -0.14 -0.04 0.93 0.20 1owbA1 LEU 369 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 1owbA1 LYS 370 H -0.07 0.70 -0.05 -0.55 8.42 8.44 1owbA1 LYS 370 HA 0.20 0.12 0.40 -0.75 4.32 4.28 1owbA1 LYS 370 HB2 0.05 0.04 0.18 -0.04 1.87 2.10 1owbA1 LYS 370 HB3 0.10 -0.06 0.02 -0.04 1.79 1.81 1owbA1 LYS 370 HG2 0.35 -0.06 0.04 -0.04 1.46 1.75 1owbA1 LYS 370 HG3 0.31 0.14 0.13 -0.04 1.46 2.00 1owbA1 LYS 370 HD2 0.07 -0.04 -0.10 -0.04 1.69 1.58 1owbA1 LYS 370 HD3 0.12 -0.01 -0.01 -0.04 1.68 1.74 1owbA1 LYS 370 HE2 0.25 -0.04 -0.00 -0.04 2.99 3.16 1owbA1 LYS 370 HE3 0.39 -0.04 -0.03 -0.04 2.99 3.27 1owbA1 ALA 371 H 0.01 0.61 -0.20 -0.55 8.40 8.27 1owbA1 ALA 371 HA 0.01 -0.01 0.38 -0.75 4.34 3.97 1owbA1 ALA 371 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1owbA1 MET 372 H 0.02 0.35 -0.38 -0.55 8.47 7.92 1owbA1 MET 372 HA -0.04 0.03 0.49 -0.75 4.52 4.25 1owbA1 MET 372 HB2 0.09 0.10 0.14 -0.04 2.15 2.44 1owbA1 MET 372 HB3 0.12 -0.06 0.10 -0.04 2.03 2.14 1owbA1 MET 372 HG2 0.03 -0.09 0.02 -0.04 2.63 2.55 1owbA1 MET 372 HG3 0.03 0.22 0.05 -0.04 2.56 2.83 1owbA1 MET 372 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.09 1owbA1 GLY 373 H 0.05 0.44 -0.54 -0.55 8.43 7.83 1owbA1 GLY 373 HA2 0.05 0.02 0.25 -0.51 4.01 3.83 1owbA1 GLY 373 HA3 -0.01 0.09 0.59 -0.51 4.01 4.16 1owbA1 ILE 374 H 0.16 0.33 -0.17 -0.55 8.25 8.01 1owbA1 ILE 374 HA -0.04 0.14 0.47 -0.75 4.18 4.00 1owbA1 ILE 374 HB 0.18 -0.06 -0.03 -0.04 1.89 1.94 1owbA1 ILE 374 HG12 0.05 0.06 -0.11 -0.04 1.49 1.45 1owbA1 ILE 374 HG13 0.27 0.04 -0.13 -0.04 1.21 1.35 1owbA1 ILE 374 HG23 -0.08 0.01 -0.15 -0.04 0.93 0.66 1owbA1 ILE 374 HD13 0.05 -0.04 -0.05 -0.04 0.88 0.79 1owbA1 PRO 375 HA -0.03 0.10 0.45 -0.51 4.44 4.45 1owbA1 PRO 375 HB2 -0.06 -0.15 0.05 -0.04 2.28 2.08 1owbA1 PRO 375 HB3 0.05 0.15 0.13 -0.04 2.02 2.30 1owbA1 PRO 375 HG2 -0.06 -0.17 0.08 -0.04 2.03 1.84 1owbA1 PRO 375 HG3 0.25 0.16 0.08 -0.04 2.03 2.48 1owbA1 PRO 375 HD2 -0.47 0.06 0.22 -0.04 3.68 3.45 1owbA1 PRO 375 HD3 0.09 0.34 0.24 -0.04 3.65 4.27 1owbA1 SER 376 H -0.29 0.23 0.16 -0.55 8.46 8.02 1owbA1 SER 376 HA -2.66 0.09 0.33 -0.75 4.49 1.50 1owbA1 SER 376 HB2 -0.29 0.01 0.09 -0.04 3.95 3.72 1owbA1 SER 376 HB3 -0.46 -0.01 0.08 -0.04 3.93 3.49 1owbA1 SER 377 H -0.26 0.13 -0.47 -0.55 8.46 7.31 1owbA1 SER 377 HA -0.10 0.05 0.38 -0.75 4.49 4.06 1owbA1 SER 377 HB2 -0.48 -0.09 0.10 -0.04 3.95 3.44 1owbA1 SER 377 HB3 -0.32 0.03 0.07 -0.04 3.93 3.67 1owbA1 MET 378 H -0.17 0.68 -0.33 -0.55 8.47 8.10 1owbA1 MET 378 HA -0.02 0.08 0.67 -0.75 4.52 4.50 1owbA1 MET 378 HB2 -0.05 0.22 -0.02 -0.04 2.15 2.26 1owbA1 MET 378 HB3 -0.04 -0.05 0.03 -0.04 2.03 1.93 1owbA1 MET 378 HG2 -0.02 -0.05 -0.11 -0.04 2.63 2.41 1owbA1 MET 378 HG3 -0.25 0.10 -0.01 -0.04 2.56 2.36 1owbA1 MET 378 HE3 0.02 0.04 -0.00 -0.04 2.10 2.12 1owbA1 PHE 379 H -0.06 0.41 -0.26 -0.55 8.34 7.88 1owbA1 PHE 379 HA -0.44 0.08 0.32 -0.75 4.62 3.82 1owbA1 PHE 379 HB2 -0.16 0.06 0.15 -0.04 3.15 3.15 1owbA1 PHE 379 HB3 -0.45 -0.03 -0.02 -0.04 3.06 2.52 1owbA1 PHE 379 HD2 -0.07 -0.07 -0.11 -0.04 7.28 6.99 1owbA1 PHE 379 HE2 -0.02 0.15 -0.23 -0.04 7.38 7.24 1owbA1 PHE 379 HZ -0.01 0.08 -0.10 -0.04 7.32 7.25 1owbA1 THR 380 H -0.03 0.24 -0.10 -0.55 8.28 7.84 1owbA1 THR 380 HA -0.16 0.05 0.32 -0.75 4.39 3.85 1owbA1 THR 380 HB 0.08 0.05 -0.04 -0.04 4.32 4.37 1owbA1 THR 380 HG23 0.23 -0.00 -0.08 -0.04 1.22 1.32 1owbA1 VAL 381 H -0.09 0.15 -0.58 -0.55 8.24 7.18 1owbA1 VAL 381 HA -0.09 0.05 0.43 -0.75 4.13 3.77 1owbA1 VAL 381 HB -0.05 0.16 0.09 -0.04 2.12 2.28 1owbA1 VAL 381 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 1owbA1 VAL 381 HG23 -0.10 0.01 -0.07 -0.04 0.95 0.74 1owbA1 ILE 382 H -0.16 0.59 -0.13 -0.55 8.25 8.00 1owbA1 ILE 382 HA -0.18 0.01 0.31 -0.75 4.18 3.57 1owbA1 ILE 382 HB -0.30 0.17 0.15 -0.04 1.89 1.87 1owbA1 ILE 382 HG12 0.06 -0.05 -0.03 -0.04 1.49 1.42 1owbA1 ILE 382 HG13 -0.01 0.17 0.06 -0.04 1.21 1.38 1owbA1 ILE 382 HG23 -0.09 -0.02 -0.15 -0.04 0.93 0.62 1owbA1 ILE 382 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.76 1owbA1 PHE 383 H -0.31 0.42 -0.17 -0.55 8.34 7.72 1owbA1 PHE 383 HA -0.33 0.06 0.35 -0.75 4.62 3.95 1owbA1 PHE 383 HB2 -0.04 0.03 0.07 -0.04 3.15 3.16 1owbA1 PHE 383 HB3 -0.10 -0.03 -0.03 -0.04 3.06 2.86 1owbA1 PHE 383 HD2 -0.26 -0.02 -0.17 -0.04 7.28 6.79 1owbA1 PHE 383 HE2 -0.11 0.00 -0.11 -0.04 7.38 7.13 1owbA1 PHE 383 HZ -0.11 -0.03 -0.11 -0.04 7.32 7.02 1owbA1 ALA 384 H 0.07 0.57 -0.19 -0.55 8.40 8.29 1owbA1 ALA 384 HA -0.11 -0.02 0.33 -0.75 4.34 3.79 1owbA1 ALA 384 HB3 0.22 0.02 0.07 -0.04 1.41 1.69 1owbA1 MET 385 H -0.04 0.47 -0.36 -0.55 8.47 7.99 1owbA1 MET 385 HA 0.00 0.00 0.36 -0.75 4.52 4.13 1owbA1 MET 385 HB2 -0.11 0.12 0.04 -0.04 2.15 2.17 1owbA1 MET 385 HB3 -0.18 0.20 0.15 -0.04 2.03 2.16 1owbA1 MET 385 HG2 -0.18 -0.02 -0.25 -0.04 2.63 2.14 1owbA1 MET 385 HG3 -0.11 -0.06 -0.28 -0.04 2.56 2.07 1owbA1 MET 385 HE3 -1.03 -0.01 -0.06 -0.04 2.10 0.95 1owbA1 ALA 386 H -0.10 0.52 -0.11 -0.55 8.40 8.17 1owbA1 ALA 386 HA -0.05 -0.02 0.40 -0.75 4.34 3.93 1owbA1 ALA 386 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 1owbA1 ARG 387 H -0.17 0.59 -0.18 -0.55 8.46 8.15 1owbA1 ARG 387 HA -0.27 0.27 0.45 -0.75 4.34 4.03 1owbA1 ARG 387 HB2 -0.29 0.11 0.07 -0.04 1.90 1.75 1owbA1 ARG 387 HB3 -0.91 0.01 0.08 -0.04 1.80 0.93 1owbA1 ARG 387 HG2 -0.59 -0.09 -0.06 -0.04 1.67 0.89 1owbA1 ARG 387 HG3 -2.26 -0.10 -0.06 -0.04 1.67 -0.79 1owbA1 ARG 387 HD2 -0.25 -0.22 -0.01 -0.04 3.22 2.69 1owbA1 ARG 387 HD3 -0.37 0.17 0.06 -0.04 3.22 3.04 1owbA1 THR 388 H -0.19 0.40 -0.68 -0.55 8.28 7.26 1owbA1 THR 388 HA 0.20 -0.08 0.35 -0.75 4.39 4.11 1owbA1 THR 388 HB 0.09 0.28 0.12 -0.04 4.32 4.77 1owbA1 THR 388 HG23 0.16 -0.03 -0.14 -0.04 1.22 1.17 1owbA1 VAL 389 H 0.04 0.43 -0.16 -0.55 8.24 7.99 1owbA1 VAL 389 HA 0.04 0.03 0.36 -0.75 4.13 3.81 1owbA1 VAL 389 HB -0.01 0.01 0.10 -0.04 2.12 2.18 1owbA1 VAL 389 HG13 -0.07 0.08 -0.05 -0.04 0.97 0.89 1owbA1 VAL 389 HG23 -0.09 -0.04 0.02 -0.04 0.95 0.80 1owbA1 GLY 390 H -0.09 0.49 -0.15 -0.55 8.43 8.13 1owbA1 GLY 390 HA2 0.03 -0.04 0.48 -0.51 4.01 3.96 1owbA1 GLY 390 HA3 -0.01 0.11 0.49 -0.51 4.01 4.09 1owbA1 TRP 391 H -0.02 0.60 0.04 -0.55 7.97 8.05 1owbA1 TRP 391 HA 0.17 -0.07 0.33 -0.75 4.62 4.29 1owbA1 TRP 391 HB2 0.06 0.18 0.13 -0.04 3.23 3.56 1owbA1 TRP 391 HB3 0.06 -0.04 -0.04 -0.04 3.23 3.17 1owbA1 TRP 391 HD1 0.04 -0.08 -0.04 -0.04 7.22 7.11 1owbA1 TRP 391 HE1 0.05 -0.18 -0.22 -0.04 10.20 9.81 1owbA1 TRP 391 HE3 0.04 0.01 -0.04 -0.04 7.59 7.56 1owbA1 TRP 391 HZ2 0.09 -0.06 -0.15 -0.04 7.44 7.28 1owbA1 TRP 391 HZ3 0.04 0.05 -0.08 -0.04 7.13 7.09 1owbA1 TRP 391 HH2 0.07 -0.02 -0.24 -0.04 7.19 6.95 1owbA1 ILE 392 H 0.24 0.63 -0.23 -0.55 8.25 8.35 1owbA1 ILE 392 HA 0.28 0.01 0.46 -0.75 4.18 4.18 1owbA1 ILE 392 HB 0.10 0.10 0.13 -0.04 1.89 2.18 1owbA1 ILE 392 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1owbA1 ILE 392 HG13 0.14 0.24 0.06 -0.04 1.21 1.61 1owbA1 ILE 392 HG23 0.13 -0.01 -0.08 -0.04 0.93 0.92 1owbA1 ILE 392 HD13 0.03 -0.04 0.00 -0.04 0.88 0.83 1owbA1 ALA 393 H 0.13 0.49 -0.17 -0.55 8.40 8.31 1owbA1 ALA 393 HA 0.02 0.06 0.45 -0.75 4.34 4.12 1owbA1 ALA 393 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 1owbA1 HIS 394 H 0.24 0.63 -0.05 -0.55 8.41 8.69 1owbA1 HIS 394 HA 0.08 -0.03 0.43 -0.75 4.63 4.36 1owbA1 HIS 394 HB2 0.24 0.09 0.09 -0.04 3.26 3.65 1owbA1 HIS 394 HB3 0.15 -0.01 -0.07 -0.04 3.20 3.23 1owbA1 HIS 394 HD2 0.14 0.14 -0.19 -0.04 6.97 7.01 1owbA1 HIS 394 HE1 0.06 -0.12 -0.12 -0.04 7.75 7.54 1owbA1 TRP 395 H 0.45 0.66 -0.14 -0.55 7.97 8.39 1owbA1 TRP 395 HA 0.09 -0.00 0.37 -0.75 4.62 4.32 1owbA1 TRP 395 HB2 0.08 -0.03 0.05 -0.04 3.23 3.30 1owbA1 TRP 395 HB3 0.09 0.13 0.19 -0.04 3.23 3.59 1owbA1 TRP 395 HD1 0.06 -0.02 0.00 -0.04 7.22 7.22 1owbA1 TRP 395 HE1 0.25 0.13 -0.05 -0.04 10.20 10.49 1owbA1 TRP 395 HE3 -0.00 0.16 0.04 -0.04 7.59 7.75 1owbA1 TRP 395 HZ2 -0.09 -0.02 -0.02 -0.04 7.44 7.27 1owbA1 TRP 395 HZ3 -0.10 0.06 0.03 -0.04 7.13 7.07 1owbA1 TRP 395 HH2 -0.17 -0.04 -0.01 -0.04 7.19 6.92 1owbA1 SER 396 H 0.21 0.48 -0.31 -0.55 8.46 8.29 1owbA1 SER 396 HA -0.48 0.02 0.40 -0.75 4.49 3.67 1owbA1 SER 396 HB2 -0.02 0.14 0.19 -0.04 3.95 4.22 1owbA1 SER 396 HB3 -0.12 -0.07 0.06 -0.04 3.93 3.76 1owbA1 GLU 397 H -0.02 0.56 -0.04 -0.55 8.60 8.55 1owbA1 GLU 397 HA -0.07 0.03 0.48 -0.75 4.29 3.97 1owbA1 GLU 397 HB2 -0.07 0.07 0.15 -0.04 2.09 2.20 1owbA1 GLU 397 HB3 -0.02 0.05 0.14 -0.04 1.99 2.12 1owbA1 GLU 397 HG2 -0.03 0.06 -0.02 -0.04 2.34 2.30 1owbA1 GLU 397 HG3 -0.05 0.01 0.09 -0.04 2.34 2.35 1owbA1 MET 398 H -0.04 0.47 -0.30 -0.55 8.47 8.05 1owbA1 MET 398 HA -0.07 -0.02 0.46 -0.75 4.52 4.13 1owbA1 MET 398 HB2 -0.01 -0.04 0.10 -0.04 2.15 2.16 1owbA1 MET 398 HB3 -0.12 0.25 0.16 -0.04 2.03 2.28 1owbA1 MET 398 HG2 -0.10 -0.09 0.04 -0.04 2.63 2.45 1owbA1 MET 398 HG3 -0.06 0.04 0.01 -0.04 2.56 2.51 1owbA1 MET 398 HE3 -0.37 0.10 -0.16 -0.04 2.10 1.64 1owbA1 HIS 399 H -0.19 0.34 -0.25 -0.55 8.41 7.76 1owbA1 HIS 399 HA -0.21 -0.02 0.40 -0.75 4.63 4.05 1owbA1 HIS 399 HB2 -0.50 0.11 0.25 -0.04 3.26 3.08 1owbA1 HIS 399 HB3 -0.31 -0.00 -0.02 -0.04 3.20 2.82 1owbA1 HIS 399 HD2 -0.20 -0.06 -0.15 -0.04 6.97 6.52 1owbA1 HIS 399 HE1 -0.16 -0.02 -0.05 -0.04 7.75 7.48 1owbA1 SER 400 H -0.08 0.55 0.08 -0.55 8.46 8.47 1owbA1 SER 400 HA -0.06 0.00 0.31 -0.75 4.49 4.00 1owbA1 SER 400 HB2 -0.06 -0.05 0.06 -0.04 3.95 3.86 1owbA1 SER 400 HB3 -0.08 -0.01 0.12 -0.04 3.93 3.92 1owbA1 ASP 401 H -0.07 0.28 -0.59 -0.55 8.40 7.48 1owbA1 ASP 401 HA -0.04 -0.03 0.41 -0.75 4.63 4.21 1owbA1 ASP 401 HB2 -0.07 0.21 0.22 -0.04 2.71 3.03 1owbA1 ASP 401 HB3 -0.05 -0.10 0.14 -0.04 2.70 2.65 1owbA1 GLY 402 H -0.07 0.03 0.16 -0.55 8.43 8.01 1owbA1 GLY 402 HA2 -0.04 0.16 0.44 -0.51 4.01 4.06 1owbA1 GLY 402 HA3 -0.04 -0.04 0.32 -0.51 4.01 3.73 1owbA1 MET 403 H -0.11 0.33 0.25 -0.55 8.47 8.40 1owbA1 MET 403 HA -0.17 0.06 0.32 -0.75 4.52 3.97 1owbA1 MET 403 HB2 -0.07 0.06 -0.13 -0.04 2.15 1.97 1owbA1 MET 403 HB3 -0.10 -0.00 0.25 -0.04 2.03 2.14 1owbA1 MET 403 HG2 -0.12 0.13 0.03 -0.04 2.63 2.63 1owbA1 MET 403 HG3 -0.06 -0.06 -0.02 -0.04 2.56 2.37 1owbA1 MET 403 HE3 -0.13 0.04 0.04 -0.04 2.10 2.01 1owbA1 LYS 404 H -0.07 0.04 -0.13 -0.55 8.42 7.70 1owbA1 LYS 404 HA -0.04 0.12 0.65 -0.75 4.32 4.29 1owbA1 LYS 404 HB2 -0.03 0.03 0.04 -0.04 1.87 1.86 1owbA1 LYS 404 HB3 -0.04 0.01 0.01 -0.04 1.79 1.73 1owbA1 LYS 404 HG2 -0.05 0.02 0.12 -0.04 1.46 1.51 1owbA1 LYS 404 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 1owbA1 LYS 404 HD2 -0.05 -0.05 0.04 -0.04 1.69 1.59 1owbA1 LYS 404 HD3 -0.07 -0.03 0.13 -0.04 1.68 1.66 1owbA1 LYS 404 HE2 -0.04 -0.05 0.08 -0.04 2.99 2.94 1owbA1 LYS 404 HE3 -0.05 0.03 0.12 -0.04 2.99 3.04 1owbA1 ILE 405 H -0.04 0.26 0.21 -0.55 8.25 8.13 1owbA1 ILE 405 HA -0.04 -0.01 0.25 -0.75 4.18 3.62 1owbA1 ILE 405 HB -0.02 -0.07 0.03 -0.04 1.89 1.78 1owbA1 ILE 405 HG12 -0.03 0.40 0.14 -0.04 1.49 1.95 1owbA1 ILE 405 HG13 -0.03 0.10 0.21 -0.04 1.21 1.45 1owbA1 ILE 405 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.66 1owbA1 ILE 405 HD13 -0.01 -0.04 0.05 -0.04 0.88 0.84 1owbA1 ALA 406 H -0.03 0.12 0.07 -0.55 8.40 8.02 1owbA1 ALA 406 HA -0.04 0.03 0.45 -0.75 4.34 4.03 1owbA1 ALA 406 HB3 -0.02 -0.00 0.14 -0.04 1.41 1.49 1owbA1 ARG 407 H -0.01 0.19 0.11 -0.55 8.46 8.19 1owbA1 ARG 407 HA -0.00 0.17 0.79 -0.75 4.34 4.54 1owbA1 ARG 407 HB2 -0.01 0.00 0.12 -0.04 1.90 1.97 1owbA1 ARG 407 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.82 1owbA1 ARG 407 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.53 1owbA1 ARG 407 HG3 -0.01 -0.03 -0.82 -0.04 1.67 0.76 1owbA1 ARG 407 HD2 -0.01 0.04 -0.07 -0.04 3.22 3.14 1owbA1 ARG 407 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1owbA1 PRO 408 HA 0.03 0.04 0.50 -0.51 4.44 4.51 1owbA1 PRO 408 HB2 0.10 0.11 0.07 -0.04 2.28 2.52 1owbA1 PRO 408 HB3 0.17 -0.03 0.07 -0.04 2.02 2.19 1owbA1 PRO 408 HG2 0.05 0.06 -0.08 -0.04 2.03 2.01 1owbA1 PRO 408 HG3 0.11 -0.00 -0.02 -0.04 2.03 2.08 1owbA1 PRO 408 HD2 0.02 0.20 -0.05 -0.04 3.68 3.81 1owbA1 PRO 408 HD3 0.04 0.03 -0.16 -0.04 3.65 3.52 1owbA1 ARG 409 H 0.00 0.03 0.14 -0.55 8.46 8.07 1owbA1 ARG 409 HA -0.11 0.20 0.69 -0.75 4.34 4.37 1owbA1 ARG 409 HB2 -0.08 -0.02 -0.01 -0.04 1.90 1.74 1owbA1 ARG 409 HB3 -0.26 -0.00 0.06 -0.04 1.80 1.56 1owbA1 ARG 409 HG2 -0.20 -0.04 -0.01 -0.04 1.67 1.38 1owbA1 ARG 409 HG3 -0.80 -0.01 -0.02 -0.04 1.67 0.80 1owbA1 ARG 409 HD2 -0.67 -0.00 -0.01 -0.04 3.22 2.50 1owbA1 ARG 409 HD3 -0.26 0.10 -0.10 -0.04 3.22 2.92 1owbA1 GLN 410 H -0.04 0.28 0.10 -0.55 8.47 8.27 1owbA1 GLN 410 HA 0.08 0.11 0.66 -0.75 4.36 4.45 1owbA1 GLN 410 HB2 0.07 0.02 -0.05 -0.04 2.15 2.15 1owbA1 GLN 410 HB3 0.04 0.08 -0.21 -0.04 2.02 1.88 1owbA1 GLN 410 HG2 0.03 0.02 -0.00 -0.04 2.40 2.40 1owbA1 GLN 410 HG3 0.10 -0.06 -0.19 -0.04 2.39 2.20 1owbA1 GLN 410 HE21 0.20 0.00 -0.04 -0.04 6.97 7.09 1owbA1 GLN 410 HE22 0.18 -0.04 -0.05 -0.04 7.69 7.75 1owbA1 LEU 411 H 0.17 0.15 0.02 -0.55 8.37 8.17 1owbA1 LEU 411 HA 0.04 0.12 0.63 -0.75 4.35 4.39 1owbA1 LEU 411 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.65 1owbA1 LEU 411 HB3 -0.05 -0.03 0.17 -0.04 1.64 1.69 1owbA1 LEU 411 HG -0.26 0.01 -0.01 -0.04 1.64 1.34 1owbA1 LEU 411 HD13 -0.42 -0.01 -0.05 -0.04 0.93 0.41 1owbA1 LEU 411 HD23 -0.07 0.03 -0.12 -0.04 0.89 0.69 1owbA1 TYR 412 H 0.15 0.24 0.12 -0.55 8.29 8.25 1owbA1 TYR 412 HA -0.00 0.02 0.57 -0.75 4.56 4.39 1owbA1 TYR 412 HB2 -0.00 0.05 0.06 -0.04 3.06 3.13 1owbA1 TYR 412 HB3 -0.00 0.03 0.12 -0.04 2.98 3.08 1owbA1 TYR 412 HD2 0.00 0.04 -0.09 -0.04 7.15 7.06 1owbA1 TYR 412 HE2 0.02 0.10 -0.15 -0.04 6.85 6.77 1owbA1 THR 413 H -0.58 0.08 0.14 -0.55 8.28 7.38 1owbA1 THR 413 HA -0.25 0.21 0.70 -0.75 4.39 4.29 1owbA1 THR 413 HB -0.19 -0.03 0.04 -0.04 4.32 4.11 1owbA1 THR 413 HG23 -0.13 -0.00 0.10 -0.04 1.22 1.14 1owbA1 GLY 414 H -1.89 0.00 -0.01 -0.55 8.43 5.99 1owbA1 GLY 414 HA2 -0.29 0.14 0.53 -0.51 4.01 3.88 1owbA1 GLY 414 HA3 -0.37 -0.02 0.37 -0.51 4.01 3.48 1owbA1 TYR 415 H 0.19 0.06 0.12 -0.55 8.29 8.10 1owbA1 TYR 415 HA 0.03 0.05 0.49 -0.75 4.56 4.37 1owbA1 TYR 415 HB2 0.08 -0.08 0.13 -0.04 3.06 3.15 1owbA1 TYR 415 HB3 0.07 0.25 -0.04 -0.04 2.98 3.22 1owbA1 TYR 415 HD2 0.03 -0.01 0.05 -0.04 7.15 7.18 1owbA1 TYR 415 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1owbA1 GLU 416 H 0.20 0.06 0.13 -0.55 8.60 8.45 1owbA1 GLU 416 HA 0.16 0.08 0.46 -0.75 4.29 4.24 1owbA1 GLU 416 HB2 0.12 0.01 0.01 -0.04 2.09 2.19 1owbA1 GLU 416 HB3 0.08 -0.02 0.11 -0.04 1.99 2.12 1owbA1 GLU 416 HG2 0.06 -0.00 0.03 -0.04 2.34 2.38 1owbA1 GLU 416 HG3 0.08 0.04 0.01 -0.04 2.34 2.43 1owbA1 LYS 417 H 0.07 0.08 0.10 -0.55 8.42 8.11 1owbA1 LYS 417 HA 0.05 0.04 0.37 -0.75 4.32 4.03 1owbA1 LYS 417 HB2 0.02 0.01 0.12 -0.04 1.87 1.97 1owbA1 LYS 417 HB3 0.03 -0.03 0.12 -0.04 1.79 1.87 1owbA1 LYS 417 HG2 0.02 0.05 -0.02 -0.04 1.46 1.47 1owbA1 LYS 417 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1owbA1 LYS 417 HD2 0.02 -0.02 -0.12 -0.04 1.69 1.52 1owbA1 LYS 417 HD3 0.03 -0.00 -0.65 -0.04 1.68 1.01 1owbA1 LYS 417 HE2 0.03 0.08 -0.25 -0.04 2.99 2.80 1owbA1 LYS 417 HE3 0.02 0.00 -0.09 -0.04 2.99 2.88 1owbA1 ARG 418 H 0.04 0.21 0.22 -0.55 8.46 8.37 1owbA1 ARG 418 HA 0.03 0.11 0.80 -0.75 4.34 4.53 1owbA1 ARG 418 HB2 -0.02 0.02 0.08 -0.04 1.90 1.94 1owbA1 ARG 418 HB3 0.02 0.04 -0.07 -0.04 1.80 1.75 1owbA1 ARG 418 HG2 -0.02 0.06 0.03 -0.04 1.67 1.70 1owbA1 ARG 418 HG3 -0.02 -0.01 -0.09 -0.04 1.67 1.51 1owbA1 ARG 418 HD2 -0.19 0.03 -0.02 -0.04 3.22 2.99 1owbA1 ARG 418 HD3 -0.40 -0.02 -0.02 -0.04 3.22 2.74 1owbA1 ASP 419 H 0.02 0.11 0.11 -0.55 8.40 8.09 1owbA1 ASP 419 HA 0.05 0.07 0.56 -0.75 4.63 4.56 1owbA1 ASP 419 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 1owbA1 ASP 419 HB3 0.01 0.06 -0.01 -0.04 2.70 2.71 1owbA1 PHE 420 H 0.14 0.16 0.19 -0.55 8.34 8.28 1owbA1 PHE 420 HA -0.03 0.19 0.94 -0.75 4.62 4.96 1owbA1 PHE 420 HB2 -0.03 0.07 -0.03 -0.04 3.15 3.12 1owbA1 PHE 420 HB3 -0.02 -0.01 0.10 -0.04 3.06 3.10 1owbA1 PHE 420 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.17 1owbA1 PHE 420 HE2 -0.02 0.00 -0.05 -0.04 7.38 7.28 1owbA1 PHE 420 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1owbA1 LYS 421 H -0.76 0.25 0.03 -0.55 8.42 7.39 1owbA1 LYS 421 HA -0.45 0.07 0.61 -0.75 4.32 3.79 1owbA1 LYS 421 HB2 -0.17 0.05 -0.14 -0.04 1.87 1.57 1owbA1 LYS 421 HB3 -0.21 -0.01 0.00 -0.04 1.79 1.53 1owbA1 LYS 421 HG2 -0.11 -0.02 -0.05 -0.04 1.46 1.23 1owbA1 LYS 421 HG3 -0.17 0.11 -0.26 -0.04 1.46 1.10 1owbA1 LYS 421 HD2 -0.17 -0.08 0.09 -0.04 1.69 1.48 1owbA1 LYS 421 HD3 -0.10 -0.01 0.04 -0.04 1.68 1.57 1owbA1 LYS 421 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 1owbA1 LYS 421 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.84 1owbA1 SER 422 H -0.50 0.14 0.06 -0.55 8.46 7.61 1owbA1 SER 422 HA -0.29 -0.08 0.42 -0.75 4.49 3.78 1owbA1 SER 422 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1owbA1 SER 422 HB3 -0.07 0.11 0.13 -0.04 3.93 4.05 1owbA1 ASP 423 H -0.08 0.04 0.26 -0.55 8.40 8.07 1owbA1 ASP 423 HA -0.07 0.12 0.54 -0.75 4.63 4.46 1owbA1 ASP 423 HB2 -0.04 0.02 0.18 -0.04 2.71 2.83 1owbA1 ASP 423 HB3 -0.01 -0.06 0.09 -0.04 2.70 2.67 1owbA1 ILE 424 H -0.00 -0.08 -0.03 -0.55 8.25 7.59 1owbA1 ILE 424 HA -0.00 0.16 0.51 -0.75 4.18 4.09 1owbA1 ILE 424 HB 0.01 -0.07 0.04 -0.04 1.89 1.84 1owbA1 ILE 424 HG12 0.04 -0.11 0.02 -0.04 1.49 1.40 1owbA1 ILE 424 HG13 0.03 0.01 -0.34 -0.04 1.21 0.87 1owbA1 ILE 424 HG23 0.02 0.00 0.00 -0.04 0.93 0.91 1owbA1 ILE 424 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 1owbA1 LYS 425 H 0.00 0.15 -0.11 -0.55 8.42 7.90 1owbA1 LYS 425 HA 0.00 0.15 0.60 -0.75 4.32 4.31 1owbA1 LYS 425 HB2 -0.01 0.11 -0.16 -0.04 1.87 1.77 1owbA1 LYS 425 HB3 -0.00 -0.03 0.13 -0.04 1.79 1.85 1owbA1 LYS 425 HG2 -0.00 -0.03 0.07 -0.04 1.46 1.45 1owbA1 LYS 425 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 1owbA1 LYS 425 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1owbA1 LYS 425 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 1owbA1 LYS 425 HE2 -0.01 0.09 -0.05 -0.04 2.99 2.97 1owbA1 LYS 425 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1owbA1 ARG 426 H 0.01 0.35 -0.15 -0.55 8.46 8.12 1owbA1 ARG 426 HA 0.01 0.16 0.18 -0.75 4.34 3.94 1owbA1 ARG 426 HB2 0.01 0.14 -0.15 -0.04 1.90 1.86 1owbA1 ARG 426 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 1owbA1 ARG 426 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 1owbA1 ARG 426 HG3 0.00 0.04 0.09 -0.04 1.67 1.76 1owbA1 ARG 426 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 1owbA1 ARG 426 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16