============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 7 1.000 65.429 72.561 41.350 -99.200 -91.000 HIS 10 0.900 65.317 78.697 29.831 -99.200 -91.000 TYR 12 0.840 73.521 71.933 33.025 -99.200 -91.000 PHE 26 1.000 72.519 71.866 39.506 -99.200 -91.000 TYR 44 0.840 68.135 76.188 56.050 -99.200 -91.000 PHE 59 1.000 70.933 83.883 31.787 -99.200 -91.000 TYR 64 0.840 61.889 79.337 43.618 -99.200 -91.000 HIS 86 0.900 59.314 93.897 30.402 -99.200 -91.000 PHE 88 1.000 59.935 82.166 35.600 -99.200 -91.000 PHE 92 1.000 51.171 80.180 37.830 -99.200 -91.000 PHE 96 1.000 48.070 66.960 27.368 -99.200 -91.000 PHE 103 1.000 47.312 89.138 31.847 -99.200 -91.000 TYR 137 0.840 29.525 72.269 19.185 -99.200 -91.000 PHE 143 1.000 37.708 73.820 22.512 -99.200 -91.000 HIS 152 0.900 27.357 93.953 24.648 -99.200 -91.000 TRP 156 1.040 31.621 86.014 22.232 -99.200 -91.000 TRP6 156 1.020 30.400 85.716 20.229 -99.200 -91.000 HIS 165 0.900 32.309 75.917 21.198 -99.200 -91.000 PHE 167 1.000 32.788 78.494 27.546 -99.200 -91.000 TYR 174 0.840 27.904 75.958 25.665 -99.200 -91.000 TRP 184 1.040 40.523 73.330 9.921 -99.200 -91.000 TRP6 184 1.020 42.758 72.724 9.396 -99.200 -91.000 TYR 190 0.840 32.188 93.459 20.612 -99.200 -91.000 TYR 198 0.840 33.739 92.057 11.699 -99.200 -91.000 TRP 202 1.040 44.925 77.784 7.977 -99.200 -91.000 TRP6 202 1.020 46.582 79.298 8.754 -99.200 -91.000 TYR 240 0.840 43.411 98.536 8.593 -99.200 -91.000 PHE 244 1.000 50.980 81.653 8.393 -99.200 -91.000 TYR 259 0.840 35.812 93.012 3.348 -99.200 -91.000 HIS 277 0.900 48.092 88.432 16.990 -99.200 -91.000 TYR 288 0.840 54.229 98.631 16.272 -99.200 -91.000 TYR 299 0.840 52.178 96.782 6.732 -99.200 -91.000 PHE 313 1.000 65.476 83.058 17.902 -99.200 -91.000 TYR 327 0.840 58.669 98.870 27.316 -99.200 -91.000 TYR 329 0.840 55.418 93.773 26.635 -99.200 -91.000 HIS 337 0.900 63.890 68.537 14.052 -99.200 -91.000 TYR 342 0.840 53.606 73.898 11.881 -99.200 -91.000 TYR 353 0.840 63.736 89.481 19.898 -99.200 -91.000 PHE 365 1.000 67.791 89.588 22.285 -99.200 -91.000 TRP 366 1.040 62.443 87.005 28.276 -99.200 -91.000 TRP6 366 1.020 61.632 89.232 28.298 -99.200 -91.000 TYR 383 0.840 51.679 90.185 37.344 -99.200 -91.000 PHE 389 1.000 50.906 74.968 20.114 -99.200 -91.000 HIS 392 0.900 51.768 70.229 26.095 -99.200 -91.000 TYR 397 0.840 58.656 86.148 31.068 -99.200 -91.000 PHE 402 1.000 54.327 100.662 34.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bwsA1 GLY 50 HA2 0.02 -0.03 0.15 -0.51 4.01 3.64 3bwsA1 GLY 50 HA3 0.02 -0.06 0.23 -0.51 4.01 3.69 3bwsA1 THR 51 H 0.03 0.10 0.12 -0.55 8.28 7.97 3bwsA1 THR 51 HA 0.04 0.27 1.02 -0.75 4.39 4.97 3bwsA1 THR 51 HB 0.04 0.02 -0.16 -0.04 4.32 4.18 3bwsA1 THR 51 HG23 0.04 -0.01 -0.33 -0.04 1.22 0.88 3bwsA1 GLU 52 H 0.04 0.76 0.30 -0.55 8.60 9.15 3bwsA1 GLU 52 HA 0.03 0.10 0.62 -0.75 4.29 4.29 3bwsA1 GLU 52 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 3bwsA1 GLU 52 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 3bwsA1 GLU 52 HG2 0.02 0.20 -0.14 -0.04 2.34 2.38 3bwsA1 GLU 52 HG3 0.03 0.03 -0.20 -0.04 2.34 2.15 3bwsA1 ILE 53 H 0.03 0.15 0.08 -0.55 8.25 7.96 3bwsA1 ILE 53 HA 0.06 0.17 0.79 -0.75 4.18 4.44 3bwsA1 ILE 53 HB 0.03 -0.03 0.12 -0.04 1.89 1.97 3bwsA1 ILE 53 HG12 0.03 -0.06 0.02 -0.04 1.49 1.44 3bwsA1 ILE 53 HG13 0.03 0.00 -0.01 -0.04 1.21 1.19 3bwsA1 ILE 53 HG23 0.04 0.03 -0.09 -0.04 0.93 0.87 3bwsA1 ILE 53 HD13 0.04 0.01 -0.12 -0.04 0.88 0.77 3bwsA1 VAL 54 H 0.09 0.26 0.22 -0.55 8.24 8.26 3bwsA1 VAL 54 HA 0.06 0.17 0.90 -0.75 4.13 4.51 3bwsA1 VAL 54 HB 0.07 -0.01 -0.08 -0.04 2.12 2.06 3bwsA1 VAL 54 HG13 0.01 0.05 -0.33 -0.04 0.97 0.66 3bwsA1 VAL 54 HG23 0.11 0.02 -0.16 -0.04 0.95 0.89 3bwsA1 LYS 55 H 0.10 0.17 0.18 -0.55 8.42 8.31 3bwsA1 LYS 55 HA 0.05 0.42 1.08 -0.75 4.32 5.12 3bwsA1 LYS 55 HB2 0.03 -0.07 0.13 -0.04 1.87 1.93 3bwsA1 LYS 55 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 3bwsA1 LYS 55 HG2 0.01 0.06 -0.11 -0.04 1.46 1.39 3bwsA1 LYS 55 HG3 0.04 -0.08 -0.36 -0.04 1.46 1.02 3bwsA1 LYS 55 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 3bwsA1 LYS 55 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 3bwsA1 LYS 55 HE2 0.01 0.01 -0.09 -0.04 2.99 2.87 3bwsA1 LYS 55 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.86 3bwsA1 PHE 56 H -0.28 0.60 0.36 -0.55 8.34 8.47 3bwsA1 PHE 56 HA -0.06 0.07 0.75 -0.75 4.62 4.62 3bwsA1 PHE 56 HB2 -0.12 0.15 0.13 -0.04 3.15 3.26 3bwsA1 PHE 56 HB3 -0.08 0.14 -0.17 -0.04 3.06 2.91 3bwsA1 PHE 56 HD2 -0.14 -0.01 -0.35 -0.04 7.28 6.73 3bwsA1 PHE 56 HE2 -0.16 0.00 -0.21 -0.04 7.38 6.97 3bwsA1 PHE 56 HZ -0.19 0.02 -0.19 -0.04 7.32 6.93 3bwsA1 SER 57 H 0.06 0.86 0.38 -0.55 8.46 9.21 3bwsA1 SER 57 HA -0.24 0.32 1.26 -0.75 4.49 5.08 3bwsA1 SER 57 HB2 -0.04 0.00 0.10 -0.04 3.95 3.97 3bwsA1 SER 57 HB3 -0.09 -0.02 -0.07 -0.04 3.93 3.71 3bwsA1 ILE 58 H -0.19 0.60 0.36 -0.55 8.25 8.47 3bwsA1 ILE 58 HA -0.09 0.28 0.98 -0.75 4.18 4.59 3bwsA1 ILE 58 HB -0.14 0.10 -0.04 -0.04 1.89 1.77 3bwsA1 ILE 58 HG12 -0.37 -0.01 -0.02 -0.04 1.49 1.05 3bwsA1 ILE 58 HG13 -0.09 -0.14 -0.01 -0.04 1.21 0.92 3bwsA1 ILE 58 HG23 -0.18 -0.01 -0.20 -0.04 0.93 0.49 3bwsA1 ILE 58 HD13 -0.22 0.04 -0.04 -0.04 0.88 0.62 3bwsA1 HIS 59 H -0.09 0.60 0.18 -0.55 8.41 8.55 3bwsA1 HIS 59 HA -0.11 0.13 0.79 -0.75 4.63 4.68 3bwsA1 HIS 59 HB2 -0.11 -0.04 -0.30 -0.04 3.26 2.77 3bwsA1 HIS 59 HB3 -0.19 -0.02 0.04 -0.04 3.20 2.98 3bwsA1 HIS 59 HD2 -0.05 0.02 -0.02 -0.04 6.97 6.88 3bwsA1 HIS 59 HE1 0.08 0.23 -0.29 -0.04 7.75 7.72 3bwsA1 PRO 60 HA 0.17 0.28 0.45 -0.51 4.44 4.83 3bwsA1 PRO 60 HB2 -0.10 -0.02 -0.01 -0.04 2.28 2.11 3bwsA1 PRO 60 HB3 -0.10 -0.01 0.10 -0.04 2.02 1.97 3bwsA1 PRO 60 HG2 -0.50 0.05 -0.13 -0.04 2.03 1.41 3bwsA1 PRO 60 HG3 -1.36 0.06 -0.02 -0.04 2.03 0.66 3bwsA1 PRO 60 HD2 -0.70 0.05 0.18 -0.04 3.68 3.16 3bwsA1 PRO 60 HD3 -1.08 0.12 0.26 -0.04 3.65 2.91 3bwsA1 TYR 61 H 0.14 0.27 0.20 -0.55 8.29 8.34 3bwsA1 TYR 61 HA -0.06 0.18 0.76 -0.75 4.56 4.69 3bwsA1 TYR 61 HB2 -0.06 0.01 0.01 -0.04 3.06 2.98 3bwsA1 TYR 61 HB3 -0.02 -0.00 0.02 -0.04 2.98 2.94 3bwsA1 TYR 61 HD2 0.05 0.01 -0.06 -0.04 7.15 7.11 3bwsA1 TYR 61 HE2 0.15 0.00 -0.06 -0.04 6.85 6.90 3bwsA1 LYS 62 H 0.03 0.04 0.07 -0.55 8.42 8.00 3bwsA1 LYS 62 HA -0.43 0.01 0.35 -0.75 4.32 3.50 3bwsA1 LYS 62 HB2 0.03 -0.02 0.16 -0.04 1.87 2.00 3bwsA1 LYS 62 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.76 3bwsA1 LYS 62 HG2 0.04 0.01 0.02 -0.04 1.46 1.50 3bwsA1 LYS 62 HG3 0.15 -0.01 0.02 -0.04 1.46 1.58 3bwsA1 LYS 62 HD2 0.13 0.02 0.00 -0.04 1.69 1.80 3bwsA1 LYS 62 HD3 0.12 -0.02 0.04 -0.04 1.68 1.77 3bwsA1 LYS 62 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 3bwsA1 LYS 62 HE3 0.06 -0.00 -0.00 -0.04 2.99 3.01 3bwsA1 GLY 63 H -0.24 0.13 0.20 -0.55 8.43 7.97 3bwsA1 GLY 63 HA2 -0.07 -0.03 0.34 -0.51 4.01 3.74 3bwsA1 GLY 63 HA3 -0.05 0.07 0.52 -0.51 4.01 4.05 3bwsA1 THR 64 H -0.18 0.37 -0.29 -0.55 8.28 7.63 3bwsA1 THR 64 HA -0.04 0.25 0.58 -0.75 4.39 4.43 3bwsA1 THR 64 HB -0.07 0.02 0.02 -0.04 4.32 4.26 3bwsA1 THR 64 HG23 -0.06 -0.02 -0.19 -0.04 1.22 0.91 3bwsA1 VAL 65 H 0.02 0.63 0.42 -0.55 8.24 8.76 3bwsA1 VAL 65 HA 0.15 0.14 0.88 -0.75 4.13 4.54 3bwsA1 VAL 65 HB 0.02 0.02 -0.03 -0.04 2.12 2.09 3bwsA1 VAL 65 HG13 0.03 0.02 -0.00 -0.04 0.97 0.97 3bwsA1 VAL 65 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.80 3bwsA1 ILE 66 H 0.24 0.24 0.15 -0.55 8.25 8.33 3bwsA1 ILE 66 HA 0.07 0.29 0.92 -0.75 4.18 4.71 3bwsA1 ILE 66 HB 0.24 0.12 0.10 -0.04 1.89 2.31 3bwsA1 ILE 66 HG12 0.04 0.01 -0.15 -0.04 1.49 1.35 3bwsA1 ILE 66 HG13 0.15 -0.07 -0.30 -0.04 1.21 0.95 3bwsA1 ILE 66 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 3bwsA1 ILE 66 HD13 0.04 0.01 -0.14 -0.04 0.88 0.75 3bwsA1 ARG 67 H 0.05 0.65 0.30 -0.55 8.46 8.90 3bwsA1 ARG 67 HA 0.05 0.26 0.97 -0.75 4.34 4.86 3bwsA1 ARG 67 HB2 0.03 0.00 0.01 -0.04 1.90 1.90 3bwsA1 ARG 67 HB3 0.03 -0.14 -0.14 -0.04 1.80 1.52 3bwsA1 ARG 67 HG2 0.03 0.00 -0.41 -0.04 1.67 1.25 3bwsA1 ARG 67 HG3 0.04 -0.01 -0.39 -0.04 1.67 1.27 3bwsA1 ARG 67 HD2 0.02 -0.01 -0.16 -0.04 3.22 3.03 3bwsA1 ARG 67 HD3 0.02 -0.00 -0.32 -0.04 3.22 2.88 3bwsA1 LEU 68 H 0.04 0.74 0.20 -0.55 8.37 8.82 3bwsA1 LEU 68 HA 0.02 0.18 0.71 -0.75 4.35 4.51 3bwsA1 LEU 68 HB2 -0.00 0.06 -0.06 -0.04 1.64 1.60 3bwsA1 LEU 68 HB3 0.05 0.06 0.06 -0.04 1.64 1.77 3bwsA1 LEU 68 HG 0.12 -0.01 -0.19 -0.04 1.64 1.52 3bwsA1 LEU 68 HD13 -0.20 -0.02 -0.04 -0.04 0.93 0.64 3bwsA1 LEU 68 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.75 3bwsA1 GLY 69 H 0.06 0.24 0.16 -0.55 8.43 8.34 3bwsA1 GLY 69 HA2 0.07 0.04 0.35 -0.51 4.01 3.96 3bwsA1 GLY 69 HA3 0.10 0.12 0.48 -0.51 4.01 4.20 3bwsA1 GLU 70 H 0.04 0.04 -0.27 -0.55 8.60 7.87 3bwsA1 GLU 70 HA 0.03 -0.00 0.17 -0.75 4.29 3.73 3bwsA1 GLU 70 HB2 0.02 0.22 -0.03 -0.04 2.09 2.27 3bwsA1 GLU 70 HB3 0.02 -0.02 0.15 -0.04 1.99 2.10 3bwsA1 GLU 70 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.27 3bwsA1 GLU 70 HG3 0.03 -0.04 -0.26 -0.04 2.34 2.02 3bwsA1 GLU 71 H 0.04 0.28 -0.51 -0.55 8.60 7.87 3bwsA1 GLU 71 HA 0.02 0.12 0.85 -0.75 4.29 4.52 3bwsA1 GLU 71 HB2 0.04 0.14 0.04 -0.04 2.09 2.26 3bwsA1 GLU 71 HB3 0.03 0.05 0.04 -0.04 1.99 2.06 3bwsA1 GLU 71 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.28 3bwsA1 GLU 71 HG3 0.03 0.09 -0.25 -0.04 2.34 2.16 3bwsA1 ILE 72 H 0.02 0.09 0.12 -0.55 8.25 7.93 3bwsA1 ILE 72 HA 0.04 0.11 0.54 -0.75 4.18 4.11 3bwsA1 ILE 72 HB 0.00 -0.03 0.10 -0.04 1.89 1.92 3bwsA1 ILE 72 HG12 0.01 -0.05 0.09 -0.04 1.49 1.49 3bwsA1 ILE 72 HG13 -0.01 -0.00 0.02 -0.04 1.21 1.18 3bwsA1 ILE 72 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.72 3bwsA1 ILE 72 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 3bwsA1 LEU 73 H 0.07 0.70 0.36 -0.55 8.37 8.95 3bwsA1 LEU 73 HA 0.06 0.18 0.88 -0.75 4.35 4.72 3bwsA1 LEU 73 HB2 0.10 -0.06 -0.02 -0.04 1.64 1.62 3bwsA1 LEU 73 HB3 0.13 0.08 -0.03 -0.04 1.64 1.78 3bwsA1 LEU 73 HG 0.06 -0.09 -0.09 -0.04 1.64 1.47 3bwsA1 LEU 73 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 3bwsA1 LEU 73 HD23 0.06 0.08 0.10 -0.04 0.89 1.10 3bwsA1 PRO 74 HA -0.12 -0.01 0.39 -0.51 4.44 4.19 3bwsA1 PRO 74 HB2 -0.04 0.04 -0.01 -0.04 2.28 2.23 3bwsA1 PRO 74 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.95 3bwsA1 PRO 74 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 3bwsA1 PRO 74 HG3 0.00 -0.03 0.06 -0.04 2.03 2.02 3bwsA1 PRO 74 HD2 0.04 0.14 0.21 -0.04 3.68 4.03 3bwsA1 PRO 74 HD3 0.02 0.22 0.03 -0.04 3.65 3.88 3bwsA1 PHE 75 H -0.51 0.11 0.25 -0.55 8.34 7.63 3bwsA1 PHE 75 HA 0.02 0.34 0.79 -0.75 4.62 5.02 3bwsA1 PHE 75 HB2 -0.04 -0.05 0.04 -0.04 3.15 3.05 3bwsA1 PHE 75 HB3 0.05 0.09 -0.13 -0.04 3.06 3.03 3bwsA1 PHE 75 HD2 0.03 0.07 -0.25 -0.04 7.28 7.09 3bwsA1 PHE 75 HE2 0.15 -0.08 -0.07 -0.04 7.38 7.34 3bwsA1 PHE 75 HZ -0.01 0.17 -0.00 -0.04 7.32 7.44 3bwsA1 LYS 76 H 0.17 0.71 0.25 -0.55 8.42 9.00 3bwsA1 LYS 76 HA 0.04 0.10 0.86 -0.75 4.32 4.56 3bwsA1 LYS 76 HB2 0.03 0.02 -0.05 -0.04 1.87 1.83 3bwsA1 LYS 76 HB3 0.04 -0.04 0.12 -0.04 1.79 1.86 3bwsA1 LYS 76 HG2 0.00 0.12 -0.18 -0.04 1.46 1.36 3bwsA1 LYS 76 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 3bwsA1 LYS 76 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 3bwsA1 LYS 76 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.58 3bwsA1 LYS 76 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 3bwsA1 LYS 76 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.89 3bwsA1 VAL 77 H 0.04 0.14 0.14 -0.55 8.24 8.01 3bwsA1 VAL 77 HA -0.03 0.13 0.71 -0.75 4.13 4.18 3bwsA1 VAL 77 HB -0.08 -0.03 0.11 -0.04 2.12 2.08 3bwsA1 VAL 77 HG13 -0.23 0.02 -0.25 -0.04 0.97 0.47 3bwsA1 VAL 77 HG23 -0.14 0.00 -0.05 -0.04 0.95 0.72 3bwsA1 LEU 78 H -0.09 0.80 0.50 -0.55 8.37 9.03 3bwsA1 LEU 78 HA -0.04 0.13 0.85 -0.75 4.35 4.53 3bwsA1 LEU 78 HB2 -0.07 0.01 -0.02 -0.04 1.64 1.52 3bwsA1 LEU 78 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.49 3bwsA1 LEU 78 HG -0.05 0.02 -0.15 -0.04 1.64 1.42 3bwsA1 LEU 78 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.65 3bwsA1 LEU 78 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.72 3bwsA1 GLU 79 H -0.11 0.45 0.36 -0.55 8.60 8.75 3bwsA1 GLU 79 HA -0.07 0.17 0.81 -0.75 4.29 4.44 3bwsA1 GLU 79 HB2 -0.07 -0.09 0.06 -0.04 2.09 1.94 3bwsA1 GLU 79 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.93 3bwsA1 GLU 79 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.31 3bwsA1 GLU 79 HG3 -0.05 -0.05 -0.49 -0.04 2.34 1.71 3bwsA1 MET 80 H -0.08 0.23 0.15 -0.55 8.47 8.22 3bwsA1 MET 80 HA -0.14 0.23 0.95 -0.75 4.52 4.81 3bwsA1 MET 80 HB2 -0.17 -0.02 -0.06 -0.04 2.15 1.86 3bwsA1 MET 80 HB3 -0.08 -0.03 0.11 -0.04 2.03 1.99 3bwsA1 MET 80 HG2 -0.08 -0.06 -0.04 -0.04 2.63 2.42 3bwsA1 MET 80 HG3 -0.06 0.05 -0.18 -0.04 2.56 2.33 3bwsA1 MET 80 HE3 -0.80 0.00 -0.07 -0.04 2.10 1.18 3bwsA1 ASP 81 H -0.08 0.88 0.13 -0.55 8.40 8.77 3bwsA1 ASP 81 HA -0.03 0.13 0.84 -0.75 4.63 4.81 3bwsA1 ASP 81 HB2 -0.05 0.01 -0.10 -0.04 2.71 2.53 3bwsA1 ASP 81 HB3 -0.07 0.00 0.12 -0.04 2.70 2.71 3bwsA1 LYS 82 H -0.01 0.18 0.01 -0.55 8.42 8.05 3bwsA1 LYS 82 HA 0.02 0.08 0.32 -0.75 4.32 3.98 3bwsA1 LYS 82 HB2 -0.01 0.13 0.11 -0.04 1.87 2.05 3bwsA1 LYS 82 HB3 0.03 -0.07 0.25 -0.04 1.79 1.96 3bwsA1 LYS 82 HG2 0.05 -0.12 -0.18 -0.04 1.46 1.17 3bwsA1 LYS 82 HG3 0.04 0.12 0.04 -0.04 1.46 1.61 3bwsA1 LYS 82 HD2 0.04 0.07 -0.13 -0.04 1.69 1.62 3bwsA1 LYS 82 HD3 0.01 -0.16 -0.15 -0.04 1.68 1.34 3bwsA1 LYS 82 HE2 0.01 -0.04 -0.29 -0.04 2.99 2.64 3bwsA1 LYS 82 HE3 0.05 -0.05 -0.49 -0.04 2.99 2.46 3bwsA1 ASN 83 H -0.01 0.16 0.22 -0.55 8.53 8.35 3bwsA1 ASN 83 HA 0.08 0.14 0.75 -0.75 4.76 4.97 3bwsA1 ASN 83 HB2 0.15 0.09 0.11 -0.04 2.88 3.19 3bwsA1 ASN 83 HB3 0.15 -0.12 0.25 -0.04 2.79 3.04 3bwsA1 ASN 83 HD21 0.12 0.02 0.03 -0.04 7.03 7.15 3bwsA1 ASN 83 HD22 0.18 0.05 0.05 -0.04 7.74 7.98 3bwsA1 ILE 84 H -0.12 0.62 -0.22 -0.55 8.25 7.98 3bwsA1 ILE 84 HA -0.13 0.32 1.03 -0.75 4.18 4.65 3bwsA1 ILE 84 HB -0.17 0.01 0.10 -0.04 1.89 1.79 3bwsA1 ILE 84 HG12 -0.85 0.04 -0.14 -0.04 1.49 0.51 3bwsA1 ILE 84 HG13 -0.71 -0.14 -0.15 -0.04 1.21 0.17 3bwsA1 ILE 84 HG23 -0.13 0.00 -0.23 -0.04 0.93 0.53 3bwsA1 ILE 84 HD13 -0.25 0.02 -0.09 -0.04 0.88 0.52 3bwsA1 ALA 85 H -0.08 0.66 0.30 -0.55 8.40 8.72 3bwsA1 ALA 85 HA -0.16 0.25 1.12 -0.75 4.34 4.79 3bwsA1 ALA 85 HB3 -0.19 -0.01 0.01 -0.04 1.41 1.18 3bwsA1 LEU 86 H -0.14 0.41 0.26 -0.55 8.37 8.36 3bwsA1 LEU 86 HA -0.19 0.25 0.90 -0.75 4.35 4.55 3bwsA1 LEU 86 HB2 -0.09 0.02 0.06 -0.04 1.64 1.59 3bwsA1 LEU 86 HB3 -0.10 -0.17 0.22 -0.04 1.64 1.55 3bwsA1 LEU 86 HG -0.10 0.02 -0.19 -0.04 1.64 1.32 3bwsA1 LEU 86 HD13 -0.08 0.05 -0.14 -0.04 0.93 0.72 3bwsA1 LEU 86 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.71 3bwsA1 VAL 87 H -0.40 0.79 0.41 -0.55 8.24 8.50 3bwsA1 VAL 87 HA -0.13 0.14 1.15 -0.75 4.13 4.54 3bwsA1 VAL 87 HB -0.09 0.04 -0.06 -0.04 2.12 1.97 3bwsA1 VAL 87 HG13 -0.32 0.01 -0.32 -0.04 0.97 0.30 3bwsA1 VAL 87 HG23 -1.06 0.03 -0.16 -0.04 0.95 -0.28 3bwsA1 GLU 88 H -0.01 0.61 0.30 -0.55 8.60 8.96 3bwsA1 GLU 88 HA 0.01 0.46 0.99 -0.75 4.29 5.00 3bwsA1 GLU 88 HB2 0.04 0.04 0.08 -0.04 2.09 2.21 3bwsA1 GLU 88 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.89 3bwsA1 GLU 88 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 3bwsA1 GLU 88 HG3 0.04 -0.05 0.10 -0.04 2.34 2.39 3bwsA1 ALA 90 HA 0.06 -0.06 0.24 -0.75 4.34 3.83 3bwsA1 ALA 90 HB3 0.05 -0.03 -0.04 -0.04 1.41 1.34 3bwsA1 ILE 91 H 0.04 0.57 0.29 -0.55 8.25 8.60 3bwsA1 ILE 91 HA 0.04 0.23 0.93 -0.75 4.18 4.63 3bwsA1 ILE 91 HB 0.01 -0.11 0.13 -0.04 1.89 1.87 3bwsA1 ILE 91 HG12 0.01 0.11 -0.15 -0.04 1.49 1.41 3bwsA1 ILE 91 HG13 0.03 -0.03 -0.09 -0.04 1.21 1.08 3bwsA1 ILE 91 HG23 -0.05 0.07 -0.01 -0.04 0.93 0.90 3bwsA1 ILE 91 HD13 -0.09 -0.03 -0.05 -0.04 0.88 0.67 3bwsA1 PRO 92 HA 0.08 0.19 0.59 -0.51 4.44 4.79 3bwsA1 PRO 92 HB2 0.22 0.02 -0.14 -0.04 2.28 2.34 3bwsA1 PRO 92 HB3 0.11 0.01 0.02 -0.04 2.02 2.12 3bwsA1 PRO 92 HG2 0.31 -0.03 0.02 -0.04 2.03 2.28 3bwsA1 PRO 92 HG3 0.21 0.05 0.01 -0.04 2.03 2.26 3bwsA1 PRO 92 HD2 0.05 0.08 0.23 -0.04 3.68 4.00 3bwsA1 PRO 92 HD3 0.08 0.20 0.08 -0.04 3.65 3.96 3bwsA1 VAL 93 H 0.08 0.91 0.31 -0.55 8.24 8.99 3bwsA1 VAL 93 HA 0.09 0.05 0.81 -0.75 4.13 4.32 3bwsA1 VAL 93 HB 0.05 0.04 0.15 -0.04 2.12 2.32 3bwsA1 VAL 93 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 3bwsA1 VAL 93 HG23 0.04 0.02 -0.18 -0.04 0.95 0.79 3bwsA1 TYR 94 H 0.28 0.23 0.02 -0.55 8.29 8.27 3bwsA1 TYR 94 HA 0.00 -0.03 0.47 -0.75 4.56 4.25 3bwsA1 TYR 94 HB2 0.00 0.02 0.09 -0.04 3.06 3.12 3bwsA1 TYR 94 HB3 0.00 0.14 -0.06 -0.04 2.98 3.01 3bwsA1 TYR 94 HD2 0.00 -0.01 -0.30 -0.04 7.15 6.80 3bwsA1 TYR 94 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.76 3bwsA1 LYS 95 H -0.03 0.08 0.16 -0.55 8.42 8.08 3bwsA1 LYS 95 HA 0.04 0.20 0.83 -0.75 4.32 4.63 3bwsA1 ASP 96 H 0.01 0.15 0.14 -0.55 8.40 8.15 3bwsA1 ASP 96 HA 0.01 0.02 0.35 -0.75 4.63 4.26 3bwsA1 ASP 96 HB2 -0.01 0.07 -0.14 -0.04 2.71 2.59 3bwsA1 ASP 96 HB3 -0.00 0.03 0.18 -0.04 2.70 2.87 3bwsA1 GLU 97 H 0.02 0.08 -0.25 -0.55 8.60 7.91 3bwsA1 GLU 97 HA 0.03 0.03 0.19 -0.75 4.29 3.78 3bwsA1 LYS 98 H 0.06 0.44 -0.52 -0.55 8.42 7.84 3bwsA1 LYS 98 HA 0.08 -0.01 0.61 -0.75 4.32 4.24 3bwsA1 LYS 98 HB2 0.10 0.14 0.07 -0.04 1.87 2.14 3bwsA1 LYS 98 HB3 0.33 0.00 -0.09 -0.04 1.79 1.99 3bwsA1 LYS 98 HG2 0.05 -0.04 0.03 -0.04 1.46 1.46 3bwsA1 LYS 98 HG3 0.02 0.08 -0.02 -0.04 1.46 1.50 3bwsA1 LYS 98 HD2 -0.11 -0.01 -0.01 -0.04 1.69 1.52 3bwsA1 LYS 98 HD3 -0.12 -0.02 -0.01 -0.04 1.68 1.49 3bwsA1 LYS 98 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 3bwsA1 LYS 98 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 3bwsA1 GLU 99 H 0.07 0.08 0.18 -0.55 8.60 8.38 3bwsA1 GLU 99 HA -0.00 0.13 0.51 -0.75 4.29 4.18 3bwsA1 GLU 99 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 3bwsA1 GLU 99 HB3 0.00 -0.06 0.02 -0.04 1.99 1.91 3bwsA1 GLU 99 HG2 -0.05 0.05 -0.22 -0.04 2.34 2.08 3bwsA1 GLU 99 HG3 -0.03 0.01 -0.11 -0.04 2.34 2.17 3bwsA1 ILE 100 H -0.11 0.54 0.25 -0.55 8.25 8.39 3bwsA1 ILE 100 HA -0.54 0.07 0.73 -0.75 4.18 3.68 3bwsA1 ILE 100 HB -0.17 0.03 0.13 -0.04 1.89 1.84 3bwsA1 ILE 100 HG12 -0.90 -0.01 -0.02 -0.04 1.49 0.52 3bwsA1 ILE 100 HG13 -0.30 0.09 -0.04 -0.04 1.21 0.92 3bwsA1 ILE 100 HG23 -0.25 -0.01 -0.15 -0.04 0.93 0.48 3bwsA1 ILE 100 HD13 -0.10 -0.04 -0.10 -0.04 0.88 0.60 3bwsA1 GLU 101 H -0.13 0.21 0.09 -0.55 8.60 8.23 3bwsA1 GLU 101 HA -0.05 0.21 0.89 -0.75 4.29 4.58 3bwsA1 GLU 101 HB2 -0.02 -0.00 -0.08 -0.04 2.09 1.94 3bwsA1 GLU 101 HB3 -0.01 -0.06 0.14 -0.04 1.99 2.02 3bwsA1 GLU 101 HG2 -0.00 0.06 -0.35 -0.04 2.34 2.01 3bwsA1 GLU 101 HG3 -0.02 -0.01 -0.16 -0.04 2.34 2.12 3bwsA1 LEU 102 H -0.01 0.74 0.19 -0.55 8.37 8.75 3bwsA1 LEU 102 HA -0.01 0.20 0.81 -0.75 4.35 4.59 3bwsA1 LEU 102 HB2 0.05 -0.03 0.18 -0.04 1.64 1.80 3bwsA1 LEU 102 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.59 3bwsA1 LEU 102 HG -0.05 -0.02 -0.06 -0.04 1.64 1.47 3bwsA1 LEU 102 HD13 -0.12 -0.00 -0.07 -0.04 0.93 0.69 3bwsA1 LEU 102 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 3bwsA1 LYS 103 H 0.02 0.73 0.37 -0.55 8.42 8.99 3bwsA1 LYS 103 HA 0.03 0.25 1.13 -0.75 4.32 4.97 3bwsA1 LYS 103 HB2 0.02 -0.08 0.12 -0.04 1.87 1.90 3bwsA1 LYS 103 HB3 0.02 0.01 -0.02 -0.04 1.79 1.77 3bwsA1 LYS 103 HG2 0.02 0.03 -0.06 -0.04 1.46 1.40 3bwsA1 LYS 103 HG3 0.01 0.04 -0.28 -0.04 1.46 1.19 3bwsA1 LYS 103 HD2 0.02 -0.08 -0.05 -0.04 1.69 1.54 3bwsA1 LYS 103 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 3bwsA1 LYS 103 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 3bwsA1 LYS 103 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 3bwsA1 LEU 104 H 0.03 0.79 0.36 -0.55 8.37 9.00 3bwsA1 LEU 104 HA 0.02 0.37 1.07 -0.75 4.35 5.06 3bwsA1 LEU 104 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 3bwsA1 LEU 104 HB3 -0.03 0.03 -0.03 -0.04 1.64 1.57 3bwsA1 LEU 104 HG 0.00 0.03 -0.15 -0.04 1.64 1.48 3bwsA1 LEU 104 HD13 -0.01 -0.02 -0.24 -0.04 0.93 0.62 3bwsA1 LEU 104 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.66 3bwsA1 SER 105 H 0.01 0.58 0.36 -0.55 8.46 8.87 3bwsA1 SER 105 HA 0.02 0.12 0.62 -0.75 4.49 4.50 3bwsA1 SER 105 HB2 0.02 -0.02 0.00 -0.04 3.95 3.91 3bwsA1 SER 105 HB3 0.02 0.03 -0.12 -0.04 3.93 3.82 3bwsA1 SER 106 H 0.06 0.31 0.06 -0.55 8.46 8.34 3bwsA1 SER 106 HA 0.01 0.28 0.53 -0.75 4.49 4.55 3bwsA1 SER 106 HB2 -0.11 -0.01 -0.43 -0.04 3.95 3.35 3bwsA1 SER 106 HB3 -0.07 -0.04 -0.19 -0.04 3.93 3.58 3bwsA1 PRO 107 HA 0.05 -0.03 0.50 -0.51 4.44 4.45 3bwsA1 PRO 107 HB2 0.06 0.04 0.06 -0.04 2.28 2.41 3bwsA1 PRO 107 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 3bwsA1 PRO 107 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 3bwsA1 PRO 107 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 3bwsA1 PRO 107 HD2 0.03 0.14 0.19 -0.04 3.68 3.99 3bwsA1 PRO 107 HD3 0.02 0.29 0.19 -0.04 3.65 4.10 3bwsA1 GLY 108 H 0.02 0.10 0.24 -0.55 8.43 8.24 3bwsA1 GLY 108 HA2 -0.10 -0.03 0.38 -0.51 4.01 3.75 3bwsA1 GLY 108 HA3 -0.13 0.10 0.52 -0.51 4.01 4.00 3bwsA1 PHE 109 H 0.14 0.44 -0.09 -0.55 8.34 8.28 3bwsA1 PHE 109 HA -0.05 0.03 0.97 -0.75 4.62 4.82 3bwsA1 PHE 109 HB2 -0.04 0.03 -0.11 -0.04 3.15 3.00 3bwsA1 PHE 109 HB3 -0.05 0.09 -0.11 -0.04 3.06 2.95 3bwsA1 PHE 109 HD2 -0.06 0.09 -0.63 -0.04 7.28 6.64 3bwsA1 PHE 109 HE2 -0.07 0.01 -0.07 -0.04 7.38 7.21 3bwsA1 PHE 109 HZ -0.05 -0.07 -0.02 -0.04 7.32 7.14 3bwsA1 GLN 110 H 0.05 0.75 0.20 -0.55 8.47 8.92 3bwsA1 GLN 110 HA 0.02 -0.03 0.67 -0.75 4.36 4.26 3bwsA1 GLN 110 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 3bwsA1 GLN 110 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 3bwsA1 GLN 110 HG2 -0.03 -0.11 0.02 -0.04 2.40 2.24 3bwsA1 GLN 110 HG3 -0.04 0.14 -0.21 -0.04 2.39 2.24 3bwsA1 GLN 110 HE21 -0.07 0.22 0.02 -0.04 6.97 7.10 3bwsA1 GLN 110 HE22 -0.08 0.37 -0.05 -0.04 7.69 7.88 3bwsA1 ASN 111 H 0.02 0.02 0.20 -0.55 8.53 8.23 3bwsA1 ASN 111 HA 0.03 0.23 0.73 -0.75 4.76 5.00 3bwsA1 ASN 111 HB2 0.02 -0.08 0.12 -0.04 2.88 2.89 3bwsA1 ASN 111 HB3 0.02 0.07 0.04 -0.04 2.79 2.88 3bwsA1 ASN 111 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 3bwsA1 ASN 111 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 3bwsA1 SER 112 H 0.03 0.52 0.33 -0.55 8.46 8.79 3bwsA1 SER 112 HA 0.03 0.14 0.85 -0.75 4.49 4.76 3bwsA1 SER 112 HB2 0.04 -0.05 0.04 -0.04 3.95 3.94 3bwsA1 SER 112 HB3 0.08 0.07 -0.08 -0.04 3.93 3.96 3bwsA1 SER 113 H 0.03 0.18 0.15 -0.55 8.46 8.28 3bwsA1 SER 113 HA 0.04 0.34 1.01 -0.75 4.49 5.12 3bwsA1 SER 113 HB2 0.00 -0.04 0.12 -0.04 3.95 4.00 3bwsA1 SER 113 HB3 -0.00 -0.02 -0.09 -0.04 3.93 3.78 3bwsA1 TYR 114 H 0.10 0.86 0.24 -0.55 8.29 8.93 3bwsA1 TYR 114 HA -0.04 0.16 0.93 -0.75 4.56 4.86 3bwsA1 TYR 114 HB2 -0.05 -0.02 -0.10 -0.04 3.06 2.86 3bwsA1 TYR 114 HB3 -0.09 -0.07 0.13 -0.04 2.98 2.91 3bwsA1 TYR 114 HD2 -0.07 -0.03 -0.14 -0.04 7.15 6.86 3bwsA1 TYR 114 HE2 -0.05 0.03 -0.06 -0.04 6.85 6.72 3bwsA1 ARG 115 H -0.27 0.20 0.10 -0.55 8.46 7.94 3bwsA1 ARG 115 HA -0.08 0.32 0.90 -0.75 4.34 4.73 3bwsA1 ARG 115 HB2 -0.13 -0.01 0.10 -0.04 1.90 1.82 3bwsA1 ARG 115 HB3 -0.08 -0.00 -0.08 -0.04 1.80 1.59 3bwsA1 ARG 115 HG2 -0.05 0.00 -0.13 -0.04 1.67 1.45 3bwsA1 ARG 115 HG3 -0.06 -0.07 -0.22 -0.04 1.67 1.29 3bwsA1 ARG 115 HD2 -0.06 0.02 -0.03 -0.04 3.22 3.11 3bwsA1 ARG 115 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.07 3bwsA1 ILE 116 H -0.08 0.72 0.36 -0.55 8.25 8.70 3bwsA1 ILE 116 HA -0.08 0.14 0.79 -0.75 4.18 4.27 3bwsA1 ILE 116 HB -0.03 -0.03 0.04 -0.04 1.89 1.82 3bwsA1 ILE 116 HG12 -0.04 0.09 -0.05 -0.04 1.49 1.45 3bwsA1 ILE 116 HG13 -0.08 -0.08 -0.13 -0.04 1.21 0.87 3bwsA1 ILE 116 HG23 0.03 0.01 -0.27 -0.04 0.93 0.65 3bwsA1 ILE 116 HD13 -0.06 0.03 -0.20 -0.04 0.88 0.61 3bwsA1 ARG 117 H -0.04 0.16 0.16 -0.55 8.46 8.18 3bwsA1 ARG 117 HA -0.02 0.12 0.68 -0.75 4.34 4.35 3bwsA1 ARG 117 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 3bwsA1 ARG 117 HB3 -0.02 -0.02 0.10 -0.04 1.80 1.82 3bwsA1 ARG 117 HG2 0.00 0.02 -0.08 -0.04 1.67 1.57 3bwsA1 ARG 117 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 3bwsA1 ARG 117 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3bwsA1 ARG 117 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 3bwsA1 LYS 118 H -0.02 0.11 0.06 -0.55 8.42 8.01 3bwsA1 LYS 118 HA -0.01 0.30 0.79 -0.75 4.32 4.65 3bwsA1 PRO 119 HA -0.04 0.11 0.39 -0.51 4.44 4.39 3bwsA1 PRO 119 HB2 0.00 -0.07 0.04 -0.04 2.28 2.22 3bwsA1 PRO 119 HB3 -0.00 0.10 0.03 -0.04 2.02 2.11 3bwsA1 PRO 119 HG2 0.02 0.06 -0.02 -0.04 2.03 2.04 3bwsA1 PRO 119 HG3 -0.00 0.20 -0.02 -0.04 2.03 2.17 3bwsA1 PRO 119 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 3bwsA1 PRO 119 HD3 -0.00 0.22 0.19 -0.04 3.65 4.02 3bwsA1 GLU 120 H -0.00 0.13 -0.15 -0.55 8.60 8.04 3bwsA1 GLU 120 HA 0.01 0.05 0.34 -0.75 4.29 3.93 3bwsA1 GLU 121 H -0.01 0.23 -0.42 -0.55 8.60 7.86 3bwsA1 GLU 121 HA 0.01 0.04 0.38 -0.75 4.29 3.96 3bwsA1 GLU 121 HB2 -0.01 0.12 0.10 -0.04 2.09 2.26 3bwsA1 GLU 121 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 3bwsA1 GLU 121 HG2 -0.01 0.04 0.06 -0.04 2.34 2.40 3bwsA1 GLU 121 HG3 -0.01 -0.06 0.10 -0.04 2.34 2.32 3bwsA1 LEU 122 H -0.03 0.55 -0.25 -0.55 8.37 8.10 3bwsA1 LEU 122 HA -0.03 0.11 0.55 -0.75 4.35 4.22 3bwsA1 LEU 122 HB2 -0.15 -0.03 -0.01 -0.04 1.64 1.41 3bwsA1 LEU 122 HB3 -0.19 0.07 0.01 -0.04 1.64 1.48 3bwsA1 LEU 122 HG -0.91 -0.05 -0.19 -0.04 1.64 0.45 3bwsA1 LEU 122 HD13 -0.71 -0.00 -0.05 -0.04 0.93 0.13 3bwsA1 LEU 122 HD23 -0.85 -0.00 -0.12 -0.04 0.89 -0.12 3bwsA1 ASN 123 H -0.00 0.29 -0.13 -0.55 8.53 8.15 3bwsA1 ASN 123 HA 0.07 0.05 0.51 -0.75 4.76 4.63 3bwsA1 ASN 123 HB2 0.02 0.22 0.21 -0.04 2.88 3.28 3bwsA1 ASN 123 HB3 0.03 -0.01 0.05 -0.04 2.79 2.82 3bwsA1 ASN 123 HD21 0.02 0.00 0.05 -0.04 7.03 7.06 3bwsA1 ASN 123 HD22 0.02 0.06 0.14 -0.04 7.74 7.92 3bwsA1 GLU 124 H 0.08 0.68 0.50 -0.55 8.60 9.31 3bwsA1 GLU 124 HA 0.04 -0.03 0.40 -0.75 4.29 3.94 3bwsA1 GLU 124 HB2 0.03 0.21 -0.10 -0.04 2.09 2.19 3bwsA1 GLU 124 HB3 0.02 -0.04 0.18 -0.04 1.99 2.11 3bwsA1 GLU 124 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 3bwsA1 GLU 124 HG3 0.02 -0.07 -0.14 -0.04 2.34 2.11 3bwsA1 LYS 125 H 0.06 0.44 -0.35 -0.55 8.42 8.02 3bwsA1 LYS 125 HA 0.03 0.10 0.70 -0.75 4.32 4.39 3bwsA1 LYS 125 HB2 -0.07 0.05 0.08 -0.04 1.87 1.89 3bwsA1 LYS 125 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 3bwsA1 LYS 125 HG2 0.03 0.16 -0.17 -0.04 1.46 1.44 3bwsA1 LYS 125 HG3 0.07 -0.04 0.10 -0.04 1.46 1.55 3bwsA1 LYS 125 HD2 0.13 -0.06 0.06 -0.04 1.69 1.79 3bwsA1 LYS 125 HD3 0.03 -0.04 0.08 -0.04 1.68 1.71 3bwsA1 LYS 125 HE2 0.05 0.17 0.10 -0.04 2.99 3.27 3bwsA1 LYS 125 HE3 0.03 -0.09 0.05 -0.04 2.99 2.94 3bwsA1 LEU 126 H 0.05 0.20 0.19 -0.55 8.37 8.26 3bwsA1 LEU 126 HA 0.00 0.21 0.79 -0.75 4.35 4.60 3bwsA1 LEU 126 HB2 0.00 0.02 -0.02 -0.04 1.64 1.60 3bwsA1 LEU 126 HB3 0.07 -0.05 0.09 -0.04 1.64 1.71 3bwsA1 LEU 126 HG -0.22 -0.03 -0.63 -0.04 1.64 0.71 3bwsA1 LEU 126 HD13 -0.06 0.03 -0.35 -0.04 0.93 0.51 3bwsA1 LEU 126 HD23 -0.03 -0.01 -0.18 -0.04 0.89 0.63 3bwsA1 ILE 127 H -0.03 0.73 0.16 -0.55 8.25 8.56 3bwsA1 ILE 127 HA -0.01 0.18 0.89 -0.75 4.18 4.49 3bwsA1 ILE 127 HB -0.10 -0.02 0.12 -0.04 1.89 1.84 3bwsA1 ILE 127 HG12 -0.81 0.05 -0.13 -0.04 1.49 0.56 3bwsA1 ILE 127 HG13 -0.27 0.02 -0.16 -0.04 1.21 0.75 3bwsA1 ILE 127 HG23 -0.07 -0.00 -0.20 -0.04 0.93 0.61 3bwsA1 ILE 127 HD13 -0.63 -0.01 -0.11 -0.04 0.88 0.09 3bwsA1 ALA 128 H -0.62 0.23 -0.04 -0.55 8.40 7.43 3bwsA1 ALA 128 HA -0.32 0.36 1.11 -0.75 4.34 4.74 3bwsA1 ALA 128 HB3 -0.92 -0.01 -0.04 -0.04 1.41 0.40 3bwsA1 LEU 129 H -0.28 0.59 0.26 -0.55 8.37 8.39 3bwsA1 LEU 129 HA -0.03 0.05 0.51 -0.75 4.35 4.13 3bwsA1 LEU 129 HB2 -0.43 -0.00 0.04 -0.04 1.64 1.20 3bwsA1 LEU 129 HB3 0.00 0.09 -0.02 -0.04 1.64 1.67 3bwsA1 LEU 129 HG -0.24 0.07 -0.14 -0.04 1.64 1.29 3bwsA1 LEU 129 HD13 -0.17 0.01 -0.24 -0.04 0.93 0.50 3bwsA1 LEU 129 HD23 -0.05 -0.02 -0.22 -0.04 0.89 0.56 3bwsA1 ASP 130 H 0.06 0.18 0.15 -0.55 8.40 8.24 3bwsA1 ASP 130 HA -0.04 0.10 0.84 -0.75 4.63 4.78 3bwsA1 ASP 130 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.77 3bwsA1 ASP 130 HB3 -0.11 0.09 0.07 -0.04 2.70 2.70 3bwsA1 LYS 131 H -0.08 0.13 0.20 -0.55 8.42 8.12 3bwsA1 LYS 131 HA -0.74 0.16 0.61 -0.75 4.32 3.58 3bwsA1 LYS 131 HB2 -0.22 -0.02 0.23 -0.04 1.87 1.81 3bwsA1 LYS 131 HB3 -0.17 -0.06 0.19 -0.04 1.79 1.72 3bwsA1 LYS 131 HG2 -0.31 0.16 0.01 -0.04 1.46 1.28 3bwsA1 LYS 131 HG3 -0.50 0.03 0.18 -0.04 1.46 1.13 3bwsA1 LYS 131 HD2 -0.24 -0.12 0.16 -0.04 1.69 1.45 3bwsA1 LYS 131 HD3 -0.27 0.13 0.21 -0.04 1.68 1.71 3bwsA1 LYS 131 HE2 -0.42 0.02 0.07 -0.04 2.99 2.61 3bwsA1 LYS 131 HE3 -0.35 -0.04 0.06 -0.04 2.99 2.62 3bwsA1 GLU 132 H -0.36 0.60 0.31 -0.55 8.60 8.61 3bwsA1 GLU 132 HA -0.10 -0.02 0.37 -0.75 4.29 3.79 3bwsA1 GLU 132 HB2 -0.17 0.09 0.10 -0.04 2.09 2.07 3bwsA1 GLU 132 HB3 -0.10 -0.00 -0.04 -0.04 1.99 1.80 3bwsA1 GLU 132 HG2 -0.05 -0.02 -0.07 -0.04 2.34 2.15 3bwsA1 GLU 132 HG3 -0.07 -0.02 -0.44 -0.04 2.34 1.77 3bwsA1 GLY 133 H -0.07 0.11 0.18 -0.55 8.43 8.10 3bwsA1 GLY 133 HA2 -0.05 -0.03 0.34 -0.51 4.01 3.76 3bwsA1 GLY 133 HA3 -0.07 0.10 0.40 -0.51 4.01 3.93 3bwsA1 ILE 134 H -0.10 0.42 -0.32 -0.55 8.25 7.69 3bwsA1 ILE 134 HA -0.01 0.10 0.68 -0.75 4.18 4.19 3bwsA1 ILE 134 HB -0.06 -0.15 0.08 -0.04 1.89 1.71 3bwsA1 ILE 134 HG12 -0.17 0.36 0.07 -0.04 1.49 1.71 3bwsA1 ILE 134 HG13 -0.19 -0.05 -0.17 -0.04 1.21 0.76 3bwsA1 ILE 134 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.86 3bwsA1 ILE 134 HD13 -0.62 -0.02 0.06 -0.04 0.88 0.26 3bwsA1 THR 135 H 0.06 0.10 0.11 -0.55 8.28 8.00 3bwsA1 THR 135 HA -0.06 0.23 0.79 -0.75 4.39 4.59 3bwsA1 THR 135 HB -0.06 -0.04 0.20 -0.04 4.32 4.38 3bwsA1 THR 135 HG23 0.01 0.04 -0.10 -0.04 1.22 1.13 3bwsA1 HIS 136 H -0.09 0.13 -0.12 -0.55 8.41 7.78 3bwsA1 HIS 136 HA -0.03 0.32 0.81 -0.75 4.63 4.97 3bwsA1 HIS 136 HB2 -0.54 -0.04 -0.02 -0.04 3.26 2.62 3bwsA1 HIS 136 HB3 -0.16 0.02 -0.18 -0.04 3.20 2.84 3bwsA1 HIS 136 HD2 0.11 0.01 -0.23 -0.04 6.97 6.82 3bwsA1 HIS 136 HE1 -0.27 -0.02 -0.12 -0.04 7.75 7.30 3bwsA1 ARG 137 H 0.03 0.55 0.23 -0.55 8.46 8.71 3bwsA1 ARG 137 HA -0.05 0.15 0.82 -0.75 4.34 4.51 3bwsA1 ARG 137 HB2 0.01 -0.01 0.05 -0.04 1.90 1.91 3bwsA1 ARG 137 HB3 0.01 0.09 0.02 -0.04 1.80 1.89 3bwsA1 ARG 137 HG2 -0.05 0.05 -0.27 -0.04 1.67 1.36 3bwsA1 ARG 137 HG3 -0.04 -0.01 -0.20 -0.04 1.67 1.37 3bwsA1 ARG 137 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3bwsA1 ARG 137 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.18 3bwsA1 PHE 138 H 0.16 0.15 0.12 -0.55 8.34 8.21 3bwsA1 PHE 138 HA -0.12 0.06 0.54 -0.75 4.62 4.34 3bwsA1 PHE 138 HB2 0.01 -0.03 0.02 -0.04 3.15 3.10 3bwsA1 PHE 138 HB3 -0.03 0.15 0.13 -0.04 3.06 3.27 3bwsA1 PHE 138 HD2 -0.20 0.00 -0.11 -0.04 7.28 6.94 3bwsA1 PHE 138 HE2 -0.10 0.07 -0.08 -0.04 7.38 7.23 3bwsA1 PHE 138 HZ -0.11 -0.03 -0.23 -0.04 7.32 6.91 3bwsA1 ILE 139 H -0.62 0.74 0.49 -0.55 8.25 8.31 3bwsA1 ILE 139 HA -0.23 0.17 0.97 -0.75 4.18 4.33 3bwsA1 ILE 139 HB -0.24 -0.05 0.07 -0.04 1.89 1.64 3bwsA1 ILE 139 HG12 0.01 0.02 -0.09 -0.04 1.49 1.38 3bwsA1 ILE 139 HG13 0.20 -0.06 -0.15 -0.04 1.21 1.17 3bwsA1 ILE 139 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.72 3bwsA1 ILE 139 HD13 0.02 0.02 -0.14 -0.04 0.88 0.73 3bwsA1 SER 140 H -0.90 0.23 0.35 -0.55 8.46 7.60 3bwsA1 SER 140 HA -0.60 0.22 0.85 -0.75 4.49 4.20 3bwsA1 SER 140 HB2 -1.17 -0.04 -0.20 -0.04 3.95 2.50 3bwsA1 SER 140 HB3 -0.68 0.09 0.07 -0.04 3.93 3.38 3bwsA1 ARG 141 H -0.26 0.27 0.25 -0.55 8.46 8.17 3bwsA1 ARG 141 HA -0.10 0.32 0.94 -0.75 4.34 4.74 3bwsA1 ARG 141 HB2 0.26 -0.03 0.07 -0.04 1.90 2.15 3bwsA1 ARG 141 HB3 0.03 -0.03 0.17 -0.04 1.80 1.93 3bwsA1 ARG 141 HG2 0.05 0.14 -0.00 -0.04 1.67 1.82 3bwsA1 ARG 141 HG3 0.06 -0.07 -0.08 -0.04 1.67 1.54 3bwsA1 ARG 141 HD2 0.01 -0.03 -0.56 -0.04 3.22 2.59 3bwsA1 ARG 141 HD3 0.03 0.02 -0.21 -0.04 3.22 3.02 3bwsA1 PHE 142 H 0.01 0.46 0.21 -0.55 8.34 8.47 3bwsA1 PHE 142 HA -0.02 0.18 0.88 -0.75 4.62 4.91 3bwsA1 PHE 142 HB2 -0.06 -0.10 -0.01 -0.04 3.15 2.94 3bwsA1 PHE 142 HB3 -0.05 0.13 -0.07 -0.04 3.06 3.03 3bwsA1 PHE 142 HD2 -0.07 0.00 -0.08 -0.04 7.28 7.09 3bwsA1 PHE 142 HE2 -0.11 0.04 -0.12 -0.04 7.38 7.16 3bwsA1 PHE 142 HZ -0.10 0.11 -0.25 -0.04 7.32 7.04 3bwsA1 LYS 143 H 0.11 0.14 0.13 -0.55 8.42 8.25 3bwsA1 LYS 143 HA 0.03 0.16 0.77 -0.75 4.32 4.53 3bwsA1 LYS 143 HB2 0.01 -0.08 0.11 -0.04 1.87 1.86 3bwsA1 LYS 143 HB3 -0.02 0.16 0.11 -0.04 1.79 2.00 3bwsA1 LYS 143 HG2 0.03 -0.08 0.04 -0.04 1.46 1.40 3bwsA1 LYS 143 HG3 0.02 -0.02 0.07 -0.04 1.46 1.48 3bwsA1 LYS 143 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 3bwsA1 LYS 143 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.68 3bwsA1 LYS 143 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 3bwsA1 LYS 143 HE3 0.02 -0.10 -0.03 -0.04 2.99 2.83 3bwsA1 THR 144 H -0.01 0.68 0.18 -0.55 8.28 8.58 3bwsA1 THR 144 HA -0.06 0.11 0.76 -0.75 4.39 4.45 3bwsA1 THR 144 HB -0.04 -0.07 0.00 -0.04 4.32 4.17 3bwsA1 THR 144 HG23 0.01 -0.01 -0.28 -0.04 1.22 0.89 3bwsA1 GLY 145 H -0.11 0.08 -0.02 -0.55 8.43 7.83 3bwsA1 GLY 145 HA2 -0.42 0.11 0.57 -0.51 4.01 3.76 3bwsA1 GLY 145 HA3 -0.18 -0.02 0.24 -0.51 4.01 3.54 3bwsA1 PHE 146 H -0.13 0.08 -0.00 -0.55 8.34 7.74 3bwsA1 PHE 146 HA -0.36 0.09 0.22 -0.75 4.62 3.81 3bwsA1 PHE 146 HB2 -0.15 0.16 -0.07 -0.04 3.15 3.05 3bwsA1 PHE 146 HB3 -0.29 0.02 -0.01 -0.04 3.06 2.74 3bwsA1 PHE 146 HD2 -0.69 0.02 0.04 -0.04 7.28 6.60 3bwsA1 PHE 146 HE2 -0.17 -0.01 0.00 -0.04 7.38 7.16 3bwsA1 PHE 146 HZ -0.11 -0.02 -0.00 -0.04 7.32 7.15 3bwsA1 GLN 147 H 0.56 0.17 0.19 -0.55 8.47 8.84 3bwsA1 GLN 147 HA -0.42 0.38 0.48 -0.75 4.36 4.05 3bwsA1 GLN 147 HB2 -0.08 -0.18 0.02 -0.04 2.15 1.87 3bwsA1 GLN 147 HB3 -0.75 0.04 0.12 -0.04 2.02 1.39 3bwsA1 GLN 147 HG2 -0.49 0.15 0.06 -0.04 2.40 2.08 3bwsA1 GLN 147 HG3 -0.02 -0.08 -0.08 -0.04 2.39 2.17 3bwsA1 GLN 147 HE21 -0.03 0.02 -0.00 -0.04 6.97 6.91 3bwsA1 GLN 147 HE22 -0.09 0.01 0.00 -0.04 7.69 7.57 3bwsA1 PRO 148 HA 0.10 0.32 0.54 -0.51 4.44 4.90 3bwsA1 PRO 148 HB2 0.08 -0.03 -0.06 -0.04 2.28 2.23 3bwsA1 PRO 148 HB3 0.04 0.04 -0.07 -0.04 2.02 1.99 3bwsA1 PRO 148 HG2 0.11 -0.06 -0.02 -0.04 2.03 2.01 3bwsA1 PRO 148 HG3 0.06 -0.04 -0.04 -0.04 2.03 1.97 3bwsA1 PRO 148 HD2 -0.02 0.21 0.30 -0.04 3.68 4.14 3bwsA1 PRO 148 HD3 0.08 0.29 0.05 -0.04 3.65 4.04 3bwsA1 LYS 149 H 0.17 0.65 0.40 -0.55 8.42 9.09 3bwsA1 LYS 149 HA 0.28 -0.00 0.37 -0.75 4.32 4.21 3bwsA1 LYS 149 HB2 0.23 -0.00 0.18 -0.04 1.87 2.24 3bwsA1 LYS 149 HB3 0.11 0.20 0.22 -0.04 1.79 2.28 3bwsA1 LYS 149 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 3bwsA1 LYS 149 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.32 3bwsA1 LYS 149 HD2 -0.27 -0.03 0.13 -0.04 1.69 1.48 3bwsA1 LYS 149 HD3 -0.13 -0.01 0.03 -0.04 1.68 1.53 3bwsA1 LYS 149 HE2 -0.22 -0.00 -0.00 -0.04 2.99 2.73 3bwsA1 LYS 149 HE3 -0.18 -0.03 0.02 -0.04 2.99 2.75 3bwsA1 SER 150 H 0.09 0.31 0.17 -0.55 8.46 8.48 3bwsA1 SER 150 HA 0.05 -0.01 0.75 -0.75 4.49 4.53 3bwsA1 SER 150 HB2 0.06 -0.06 0.21 -0.04 3.95 4.13 3bwsA1 SER 150 HB3 0.06 0.10 -0.05 -0.04 3.93 4.00 3bwsA1 VAL 151 H 0.03 0.16 0.22 -0.55 8.24 8.10 3bwsA1 VAL 151 HA -0.02 0.40 0.62 -0.75 4.13 4.38 3bwsA1 VAL 151 HB -0.11 -0.02 -0.15 -0.04 2.12 1.79 3bwsA1 VAL 151 HG13 0.01 0.00 -0.42 -0.04 0.97 0.52 3bwsA1 VAL 151 HG23 0.00 -0.04 -0.44 -0.04 0.95 0.43 3bwsA1 ARG 152 H -0.07 0.35 0.12 -0.55 8.46 8.31 3bwsA1 ARG 152 HA 0.07 0.09 0.61 -0.75 4.34 4.35 3bwsA1 ARG 152 HB2 0.08 0.10 -0.04 -0.04 1.90 1.99 3bwsA1 ARG 152 HB3 0.04 -0.02 0.01 -0.04 1.80 1.80 3bwsA1 ARG 152 HG2 0.10 0.09 -0.39 -0.04 1.67 1.42 3bwsA1 ARG 152 HG3 0.12 0.01 0.08 -0.04 1.67 1.84 3bwsA1 ARG 152 HD2 0.08 -0.06 -0.20 -0.04 3.22 3.00 3bwsA1 ARG 152 HD3 0.09 -0.05 0.02 -0.04 3.22 3.24 3bwsA1 PHE 153 H 0.26 0.15 0.06 -0.55 8.34 8.26 3bwsA1 PHE 153 HA 0.03 0.20 0.70 -0.75 4.62 4.80 3bwsA1 PHE 153 HB2 0.06 0.03 0.14 -0.04 3.15 3.35 3bwsA1 PHE 153 HB3 0.05 0.20 0.08 -0.04 3.06 3.35 3bwsA1 PHE 153 HD2 0.06 0.01 -0.33 -0.04 7.28 6.97 3bwsA1 PHE 153 HE2 0.05 0.05 -0.35 -0.04 7.38 7.09 3bwsA1 PHE 153 HZ 0.09 -0.00 -0.26 -0.04 7.32 7.11 3bwsA1 ILE 154 H 0.09 0.54 0.37 -0.55 8.25 8.70 3bwsA1 ILE 154 HA 0.09 0.16 0.84 -0.75 4.18 4.51 3bwsA1 ILE 154 HB 0.05 -0.02 0.05 -0.04 1.89 1.93 3bwsA1 ILE 154 HG12 0.01 0.07 -0.22 -0.04 1.49 1.31 3bwsA1 ILE 154 HG13 0.04 -0.12 -0.13 -0.04 1.21 0.97 3bwsA1 ILE 154 HG23 0.04 0.02 -0.11 -0.04 0.93 0.84 3bwsA1 ILE 154 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.69 3bwsA1 ASP 155 H 0.18 0.17 0.14 -0.55 8.40 8.34 3bwsA1 ASP 155 HA 0.09 0.18 0.16 -0.75 4.63 4.31 3bwsA1 ASP 155 HB2 0.06 -0.16 0.27 -0.04 2.71 2.84 3bwsA1 ASP 155 HB3 0.06 0.24 0.22 -0.04 2.70 3.17 3bwsA1 ASN 156 H 0.07 0.20 0.15 -0.55 8.53 8.41 3bwsA1 ASN 156 HA -0.00 0.04 0.35 -0.75 4.76 4.40 3bwsA1 ASN 156 HB2 0.06 0.00 0.12 -0.04 2.88 3.03 3bwsA1 ASN 156 HB3 0.07 0.05 0.03 -0.04 2.79 2.90 3bwsA1 ASN 156 HD21 0.03 0.05 0.01 -0.04 7.03 7.08 3bwsA1 ASN 156 HD22 0.04 0.02 0.03 -0.04 7.74 7.79 3bwsA1 THR 157 H 0.15 -0.06 -0.24 -0.55 8.28 7.58 3bwsA1 THR 157 HA 0.28 0.30 0.98 -0.75 4.39 5.19 3bwsA1 THR 157 HB 0.03 -0.17 0.13 -0.04 4.32 4.27 3bwsA1 THR 157 HG23 0.14 0.02 -0.22 -0.04 1.22 1.12 3bwsA1 ARG 158 H 0.17 -0.02 0.01 -0.55 8.46 8.06 3bwsA1 ARG 158 HA -0.06 0.39 1.03 -0.75 4.34 4.95 3bwsA1 ARG 158 HB2 0.02 -0.10 -0.02 -0.04 1.90 1.77 3bwsA1 ARG 158 HB3 -0.04 0.13 -0.17 -0.04 1.80 1.68 3bwsA1 ARG 158 HG2 -0.04 0.07 -0.20 -0.04 1.67 1.46 3bwsA1 ARG 158 HG3 0.01 -0.20 -0.29 -0.04 1.67 1.14 3bwsA1 ARG 158 HD2 -0.00 0.00 -0.09 -0.04 3.22 3.08 3bwsA1 ARG 158 HD3 0.02 -0.05 -0.09 -0.04 3.22 3.05 3bwsA1 LEU 159 H -0.14 0.57 0.29 -0.55 8.37 8.54 3bwsA1 LEU 159 HA -0.21 0.26 0.98 -0.75 4.35 4.63 3bwsA1 LEU 159 HB2 -0.21 0.04 -0.02 -0.04 1.64 1.40 3bwsA1 LEU 159 HB3 -0.24 0.03 -0.23 -0.04 1.64 1.16 3bwsA1 LEU 159 HG -0.66 -0.07 -0.42 -0.04 1.64 0.45 3bwsA1 LEU 159 HD13 -0.24 0.02 -0.22 -0.04 0.93 0.45 3bwsA1 LEU 159 HD23 -1.03 -0.01 -0.41 -0.04 0.89 -0.61 3bwsA1 ALA 160 H -0.07 0.64 0.31 -0.55 8.40 8.73 3bwsA1 ALA 160 HA -0.08 0.29 0.91 -0.75 4.34 4.70 3bwsA1 ALA 160 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.30 3bwsA1 ILE 161 H -0.08 0.73 0.11 -0.55 8.25 8.46 3bwsA1 ILE 161 HA -0.01 0.29 0.87 -0.75 4.18 4.58 3bwsA1 ILE 161 HB -0.06 0.05 0.13 -0.04 1.89 1.97 3bwsA1 ILE 161 HG12 -0.06 -0.03 -0.25 -0.04 1.49 1.11 3bwsA1 ILE 161 HG13 -0.09 -0.10 -0.67 -0.04 1.21 0.31 3bwsA1 ILE 161 HG23 0.01 0.02 -0.12 -0.04 0.93 0.79 3bwsA1 ILE 161 HD13 -0.07 -0.03 -0.22 -0.04 0.88 0.52 3bwsA1 PRO 162 HA 0.02 0.12 0.43 -0.51 4.44 4.50 3bwsA1 PRO 162 HB2 0.13 0.17 -0.45 -0.04 2.28 2.08 3bwsA1 PRO 162 HB3 0.20 -0.07 -0.40 -0.04 2.02 1.71 3bwsA1 PRO 162 HG2 0.10 -0.02 -0.55 -0.04 2.03 1.51 3bwsA1 PRO 162 HG3 0.09 0.01 -0.35 -0.04 2.03 1.74 3bwsA1 PRO 162 HD2 0.05 0.10 0.04 -0.04 3.68 3.83 3bwsA1 PRO 162 HD3 0.03 0.11 -0.41 -0.04 3.65 3.33 3bwsA1 LEU 163 H 0.11 0.43 0.21 -0.55 8.37 8.58 3bwsA1 LEU 163 HA 0.10 0.17 0.81 -0.75 4.35 4.67 3bwsA1 LEU 163 HB2 0.06 -0.05 0.10 -0.04 1.64 1.71 3bwsA1 LEU 163 HB3 0.06 0.08 -0.15 -0.04 1.64 1.59 3bwsA1 LEU 163 HG -0.04 0.27 0.04 -0.04 1.64 1.87 3bwsA1 LEU 163 HD13 -0.08 -0.09 -0.25 -0.04 0.93 0.48 3bwsA1 LEU 163 HD23 -0.01 -0.01 -0.44 -0.04 0.89 0.39 3bwsA1 LEU 164 H 0.15 0.89 0.45 -0.55 8.37 9.31 3bwsA1 LEU 164 HA 0.09 0.01 0.51 -0.75 4.35 4.21 3bwsA1 LEU 164 HB2 0.27 0.09 0.23 -0.04 1.64 2.20 3bwsA1 LEU 164 HB3 0.16 -0.05 0.12 -0.04 1.64 1.82 3bwsA1 LEU 164 HG -0.02 -0.05 0.10 -0.04 1.64 1.64 3bwsA1 LEU 164 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3bwsA1 LEU 164 HD23 0.11 -0.01 0.01 -0.04 0.89 0.95 3bwsA1 GLU 165 H 0.07 0.45 -0.12 -0.55 8.60 8.45 3bwsA1 GLU 165 HA 0.02 0.23 1.02 -0.75 4.29 4.80 3bwsA1 GLU 165 HB2 -0.01 -0.05 -0.06 -0.04 2.09 1.93 3bwsA1 GLU 165 HB3 -0.07 -0.04 0.20 -0.04 1.99 2.03 3bwsA1 GLU 165 HG2 -0.04 0.09 0.04 -0.04 2.34 2.38 3bwsA1 GLU 165 HG3 -0.02 -0.02 -0.22 -0.04 2.34 2.04 3bwsA1 ASP 166 H 0.15 0.43 -0.22 -0.55 8.40 8.21 3bwsA1 ASP 166 HA 0.12 0.16 0.64 -0.75 4.63 4.80 3bwsA1 ASP 166 HB2 0.11 0.03 -0.17 -0.04 2.71 2.64 3bwsA1 ASP 166 HB3 0.04 0.04 -0.04 -0.04 2.70 2.71 3bwsA1 GLU 167 H 0.04 0.08 0.07 -0.55 8.60 8.25 3bwsA1 GLU 167 HA 0.22 0.36 0.33 -0.75 4.29 4.44 3bwsA1 GLU 167 HB2 0.00 -0.06 0.08 -0.04 2.09 2.08 3bwsA1 GLU 167 HB3 0.03 -0.04 0.11 -0.04 1.99 2.05 3bwsA1 GLU 167 HG2 0.08 0.23 -0.14 -0.04 2.34 2.48 3bwsA1 GLU 167 HG3 0.06 -0.07 -0.02 -0.04 2.34 2.27 3bwsA1 GLY 168 H -0.16 0.34 -0.49 -0.55 8.43 7.57 3bwsA1 GLY 168 HA2 -1.64 0.03 0.20 -0.51 4.01 2.10 3bwsA1 GLY 168 HA3 -0.48 0.27 0.58 -0.51 4.01 3.88 3bwsA1 ASP 170 HA -0.14 -0.03 0.33 -0.75 4.63 4.03 3bwsA1 ASP 170 HB2 -0.08 0.04 0.06 -0.04 2.71 2.68 3bwsA1 ASP 170 HB3 -0.10 -0.01 -0.16 -0.04 2.70 2.38 3bwsA1 VAL 171 H -0.13 0.66 0.32 -0.55 8.24 8.54 3bwsA1 VAL 171 HA -0.11 0.46 1.06 -0.75 4.13 4.79 3bwsA1 VAL 171 HB -0.11 -0.02 0.10 -0.04 2.12 2.05 3bwsA1 VAL 171 HG13 -0.08 -0.03 -0.24 -0.04 0.97 0.59 3bwsA1 VAL 171 HG23 -0.13 -0.01 -0.12 -0.04 0.95 0.65 3bwsA1 LEU 172 H -0.13 0.49 0.22 -0.55 8.37 8.40 3bwsA1 LEU 172 HA -0.17 0.38 0.97 -0.75 4.35 4.78 3bwsA1 LEU 172 HB2 -0.15 0.01 -0.30 -0.04 1.64 1.17 3bwsA1 LEU 172 HB3 -0.17 -0.07 -0.06 -0.04 1.64 1.30 3bwsA1 LEU 172 HG -0.32 0.12 -0.31 -0.04 1.64 1.09 3bwsA1 LEU 172 HD13 -0.12 -0.00 -0.22 -0.04 0.93 0.55 3bwsA1 LEU 172 HD23 -0.55 -0.04 -0.57 -0.04 0.89 -0.31 3bwsA1 ASP 173 H -0.19 0.77 0.22 -0.55 8.40 8.65 3bwsA1 ASP 173 HA -0.12 0.16 0.76 -0.75 4.63 4.68 3bwsA1 ASP 173 HB2 -0.10 0.10 0.06 -0.04 2.71 2.73 3bwsA1 ASP 173 HB3 -0.14 -0.14 0.19 -0.04 2.70 2.56 3bwsA1 ILE 174 H -0.12 0.79 0.32 -0.55 8.25 8.69 3bwsA1 ILE 174 HA -0.43 0.14 0.32 -0.75 4.18 3.46 3bwsA1 ILE 174 HB -0.07 0.01 0.02 -0.04 1.89 1.80 3bwsA1 ILE 174 HG12 -0.02 0.22 0.15 -0.04 1.49 1.80 3bwsA1 ILE 174 HG13 -0.26 -0.03 -0.20 -0.04 1.21 0.68 3bwsA1 ILE 174 HG23 -0.11 0.03 -0.13 -0.04 0.93 0.68 3bwsA1 ILE 174 HD13 -0.42 -0.00 -0.07 -0.04 0.88 0.34 3bwsA1 ASN 175 H -0.10 0.00 -0.18 -0.55 8.53 7.71 3bwsA1 ASN 175 HA -0.02 0.16 0.60 -0.75 4.76 4.74 3bwsA1 ASN 175 HB2 -0.03 -0.11 0.06 -0.04 2.88 2.76 3bwsA1 ASN 175 HB3 -0.01 0.06 -0.09 -0.04 2.79 2.71 3bwsA1 ASN 175 HD21 0.07 0.01 -0.03 -0.04 7.03 7.03 3bwsA1 ASN 175 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 3bwsA1 SER 176 H -0.13 -0.00 -0.17 -0.55 8.46 7.61 3bwsA1 SER 176 HA -0.01 0.28 0.69 -0.75 4.49 4.70 3bwsA1 SER 176 HB2 -0.05 0.06 0.04 -0.04 3.95 3.97 3bwsA1 SER 176 HB3 -0.04 -0.01 -0.08 -0.04 3.93 3.76 3bwsA1 GLY 177 H -0.42 0.33 0.04 -0.55 8.43 7.83 3bwsA1 GLY 177 HA2 -1.14 0.05 0.24 -0.51 4.01 2.66 3bwsA1 GLY 177 HA3 -0.32 0.12 0.54 -0.51 4.01 3.85 3bwsA1 GLN 178 H -0.18 -0.10 -0.25 -0.55 8.47 7.39 3bwsA1 GLN 178 HA -0.10 0.10 0.47 -0.75 4.36 4.07 3bwsA1 GLN 178 HB2 -0.08 0.02 0.04 -0.04 2.15 2.09 3bwsA1 GLN 178 HB3 -0.10 -0.15 0.11 -0.04 2.02 1.84 3bwsA1 GLN 178 HG2 -0.08 0.05 -0.27 -0.04 2.40 2.06 3bwsA1 GLN 178 HG3 -0.06 0.06 0.01 -0.04 2.39 2.35 3bwsA1 GLN 178 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 3bwsA1 GLN 178 HE22 -0.04 0.05 -0.03 -0.04 7.69 7.63 3bwsA1 THR 179 H -0.09 0.18 0.26 -0.55 8.28 8.08 3bwsA1 THR 179 HA -0.12 0.34 0.98 -0.75 4.39 4.83 3bwsA1 THR 179 HB -0.13 0.09 -0.14 -0.04 4.32 4.10 3bwsA1 THR 179 HG23 -0.08 -0.01 -0.05 -0.04 1.22 1.04 3bwsA1 VAL 180 H -0.10 0.47 0.30 -0.55 8.24 8.36 3bwsA1 VAL 180 HA -0.07 0.08 0.54 -0.75 4.13 3.92 3bwsA1 VAL 180 HB -0.06 0.05 -0.10 -0.04 2.12 1.97 3bwsA1 VAL 180 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 3bwsA1 VAL 180 HG23 -0.06 0.03 -0.01 -0.04 0.95 0.87 3bwsA1 ARG 181 H -0.08 0.18 0.12 -0.55 8.46 8.12 3bwsA1 ARG 181 HA -0.14 0.14 0.74 -0.75 4.34 4.33 3bwsA1 ARG 181 HB2 -0.09 -0.00 -0.03 -0.04 1.90 1.73 3bwsA1 ARG 181 HB3 -0.08 -0.02 0.09 -0.04 1.80 1.75 3bwsA1 ARG 181 HG2 -0.09 -0.03 -0.16 -0.04 1.67 1.35 3bwsA1 ARG 181 HG3 -0.13 0.04 -0.47 -0.04 1.67 1.07 3bwsA1 ARG 181 HD2 -0.16 -0.03 -0.35 -0.04 3.22 2.64 3bwsA1 ARG 181 HD3 -0.18 0.05 -0.02 -0.04 3.22 3.03 3bwsA1 LEU 182 H -0.25 0.25 0.17 -0.55 8.37 7.99 3bwsA1 LEU 182 HA -0.15 0.16 0.89 -0.75 4.35 4.49 3bwsA1 LEU 182 HB2 -0.55 -0.00 0.05 -0.04 1.64 1.09 3bwsA1 LEU 182 HB3 -1.33 0.00 -0.13 -0.04 1.64 0.14 3bwsA1 LEU 182 HG -0.24 0.23 -0.01 -0.04 1.64 1.58 3bwsA1 LEU 182 HD13 -0.16 0.01 -0.35 -0.04 0.93 0.39 3bwsA1 LEU 182 HD23 -0.48 -0.02 -0.14 -0.04 0.89 0.20 3bwsA1 SER 183 H 0.06 0.21 0.16 -0.55 8.46 8.35 3bwsA1 SER 183 HA -0.16 0.21 0.98 -0.75 4.49 4.77 3bwsA1 SER 183 HB2 -0.04 -0.12 0.02 -0.04 3.95 3.76 3bwsA1 SER 183 HB3 -0.06 0.17 -0.00 -0.04 3.93 3.99 3bwsA1 PRO 184 HA -0.68 0.09 0.64 -0.51 4.44 3.98 3bwsA1 PRO 184 HB2 -0.42 0.01 0.04 -0.04 2.28 1.87 3bwsA1 PRO 184 HB3 -0.83 0.00 0.04 -0.04 2.02 1.18 3bwsA1 PRO 184 HG2 0.04 -0.03 -0.15 -0.04 2.03 1.85 3bwsA1 PRO 184 HG3 -0.23 0.09 -0.11 -0.04 2.03 1.73 3bwsA1 PRO 184 HD2 -0.09 0.20 0.16 -0.04 3.68 3.91 3bwsA1 PRO 184 HD3 -0.19 0.14 0.07 -0.04 3.65 3.64 3bwsA1 PRO 185 HA -0.16 0.09 0.43 -0.51 4.44 4.29 3bwsA1 PRO 185 HB2 0.05 -0.06 0.01 -0.04 2.28 2.24 3bwsA1 PRO 185 HB3 -0.07 0.03 0.10 -0.04 2.02 2.04 3bwsA1 PRO 185 HG2 -0.13 0.07 0.05 -0.04 2.03 1.98 3bwsA1 PRO 185 HG3 -0.41 0.08 0.06 -0.04 2.03 1.73 3bwsA1 PRO 185 HD2 -0.35 0.10 0.14 -0.04 3.68 3.53 3bwsA1 PRO 185 HD3 -1.99 0.16 0.16 -0.04 3.65 1.93 3bwsA1 GLU 186 H -0.05 0.15 0.15 -0.55 8.60 8.31 3bwsA1 GLU 186 HA -0.01 0.11 0.29 -0.75 4.29 3.94 3bwsA1 GLU 186 HB2 -0.02 0.04 0.14 -0.04 2.09 2.20 3bwsA1 GLU 186 HB3 -0.03 -0.04 0.12 -0.04 1.99 1.99 3bwsA1 GLU 186 HG2 -0.02 0.00 -0.05 -0.04 2.34 2.24 3bwsA1 GLU 186 HG3 -0.01 0.02 -0.21 -0.04 2.34 2.10 3bwsA1 LYS 187 H -0.05 0.04 -0.24 -0.55 8.42 7.62 3bwsA1 LYS 187 HA -0.07 0.08 0.32 -0.75 4.32 3.89 3bwsA1 TYR 188 H 0.07 0.27 -0.31 -0.55 8.29 7.77 3bwsA1 TYR 188 HA 0.06 0.17 0.68 -0.75 4.56 4.71 3bwsA1 TYR 188 HB2 -0.02 0.06 -0.01 -0.04 3.06 3.05 3bwsA1 TYR 188 HB3 0.14 0.03 -0.12 -0.04 2.98 2.98 3bwsA1 TYR 188 HD2 0.08 0.01 -0.04 -0.04 7.15 7.16 3bwsA1 TYR 188 HE2 0.08 0.04 -0.05 -0.04 6.85 6.87 3bwsA1 LYS 189 H 0.13 0.43 -0.13 -0.55 8.42 8.30 3bwsA1 LYS 189 HA 0.43 0.06 0.06 -0.75 4.32 4.11 3bwsA1 LYS 189 HB2 0.08 0.18 0.06 -0.04 1.87 2.15 3bwsA1 LYS 189 HB3 0.05 0.19 -0.05 -0.04 1.79 1.94 3bwsA1 LYS 189 HG2 0.03 -0.06 -0.02 -0.04 1.46 1.37 3bwsA1 LYS 189 HG3 0.05 -0.05 -0.22 -0.04 1.46 1.20 3bwsA1 LYS 189 HD2 -0.02 0.12 0.01 -0.04 1.69 1.75 3bwsA1 LYS 189 HD3 -0.02 0.02 -0.08 -0.04 1.68 1.55 3bwsA1 LYS 189 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 3bwsA1 LYS 189 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3bwsA1 LYS 190 H 0.06 0.40 -0.31 -0.55 8.42 8.01 3bwsA1 LYS 190 HA 0.05 0.01 0.38 -0.75 4.32 4.01 3bwsA1 LYS 190 HB2 0.01 0.11 -0.03 -0.04 1.87 1.92 3bwsA1 LYS 190 HB3 0.01 -0.03 0.00 -0.04 1.79 1.73 3bwsA1 LYS 190 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 3bwsA1 LYS 190 HG3 0.00 -0.07 -0.02 -0.04 1.46 1.33 3bwsA1 LYS 190 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3bwsA1 LYS 190 HD3 0.02 0.04 -0.01 -0.04 1.68 1.68 3bwsA1 LYS 190 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3bwsA1 LYS 190 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3bwsA1 LYS 191 H 0.06 0.52 -0.39 -0.55 8.42 8.05 3bwsA1 LYS 191 HA 0.00 0.03 0.60 -0.75 4.32 4.20 3bwsA1 LYS 191 HB2 0.02 0.15 -0.00 -0.04 1.87 1.99 3bwsA1 LYS 191 HB3 -0.01 0.03 -0.00 -0.04 1.79 1.77 3bwsA1 LYS 191 HG2 0.01 -0.08 0.00 -0.04 1.46 1.35 3bwsA1 LYS 191 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.37 3bwsA1 LYS 191 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 3bwsA1 LYS 191 HD3 0.03 0.16 0.09 -0.04 1.68 1.92 3bwsA1 LYS 191 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 3bwsA1 LYS 191 HE3 -0.05 0.10 0.06 -0.04 2.99 3.06 3bwsA1 LEU 192 H 0.08 0.24 -0.37 -0.55 8.37 7.78 3bwsA1 LEU 192 HA 0.19 0.18 0.24 -0.75 4.35 4.20 3bwsA1 LEU 192 HB2 -0.02 0.14 0.10 -0.04 1.64 1.82 3bwsA1 LEU 192 HB3 0.06 -0.14 0.06 -0.04 1.64 1.57 3bwsA1 LEU 192 HG 0.02 0.08 -0.56 -0.04 1.64 1.14 3bwsA1 LEU 192 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 3bwsA1 LEU 192 HD23 0.08 -0.01 -0.28 -0.04 0.89 0.64 3bwsA1 GLY 193 H -0.01 0.43 0.29 -0.55 8.43 8.60 3bwsA1 GLY 193 HA2 -0.11 0.03 0.52 -0.51 4.01 3.94 3bwsA1 GLY 193 HA3 -0.23 0.04 0.45 -0.51 4.01 3.76 3bwsA1 PHE 194 H 0.18 0.36 0.02 -0.55 8.34 8.35 3bwsA1 PHE 194 HA 0.05 0.20 0.84 -0.75 4.62 4.96 3bwsA1 PHE 194 HB2 0.03 -0.03 0.12 -0.04 3.15 3.24 3bwsA1 PHE 194 HB3 0.06 -0.07 -0.00 -0.04 3.06 3.01 3bwsA1 PHE 194 HD2 0.10 0.15 -0.04 -0.04 7.28 7.45 3bwsA1 PHE 194 HE2 0.05 -0.02 -0.09 -0.04 7.38 7.28 3bwsA1 PHE 194 HZ 0.00 -0.09 -0.25 -0.04 7.32 6.95 3bwsA1 VAL 195 H 0.14 0.44 0.21 -0.55 8.24 8.48 3bwsA1 VAL 195 HA 0.06 0.22 0.84 -0.75 4.13 4.50 3bwsA1 VAL 195 HB 0.03 -0.07 0.14 -0.04 2.12 2.18 3bwsA1 VAL 195 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 3bwsA1 VAL 195 HG23 -0.09 0.05 -0.15 -0.04 0.95 0.72 3bwsA1 GLU 196 H 0.11 0.16 0.28 -0.55 8.60 8.60 3bwsA1 GLU 196 HA 0.10 0.20 0.92 -0.75 4.29 4.76 3bwsA1 GLU 196 HB2 0.11 0.17 0.04 -0.04 2.09 2.36 3bwsA1 GLU 196 HB3 0.11 -0.00 0.16 -0.04 1.99 2.22 3bwsA1 GLU 196 HG2 0.06 -0.08 -0.46 -0.04 2.34 1.82 3bwsA1 GLU 196 HG3 0.09 -0.09 -0.32 -0.04 2.34 1.99 3bwsA1 THR 197 H 0.11 0.21 0.23 -0.55 8.28 8.28 3bwsA1 THR 197 HA 0.17 0.33 1.21 -0.75 4.39 5.33 3bwsA1 THR 197 HB 0.12 0.05 0.02 -0.04 4.32 4.47 3bwsA1 THR 197 HG23 0.09 -0.01 -0.30 -0.04 1.22 0.95 3bwsA1 ILE 198 H 0.19 0.44 0.28 -0.55 8.25 8.61 3bwsA1 ILE 198 HA 0.08 0.16 0.23 -0.75 4.18 3.90 3bwsA1 ILE 198 HB -0.03 0.02 -0.09 -0.04 1.89 1.75 3bwsA1 ILE 198 HG12 0.05 0.01 -0.19 -0.04 1.49 1.31 3bwsA1 ILE 198 HG13 -0.03 -0.08 -0.03 -0.04 1.21 1.04 3bwsA1 ILE 198 HG23 0.06 0.01 -0.00 -0.04 0.93 0.95 3bwsA1 ILE 198 HD13 -0.36 -0.02 -0.29 -0.04 0.88 0.17 3bwsA1 SER 199 H 0.06 0.22 0.14 -0.55 8.46 8.34 3bwsA1 SER 199 HA 0.09 0.18 1.07 -0.75 4.49 5.08 3bwsA1 SER 199 HB2 0.08 0.02 0.04 -0.04 3.95 4.05 3bwsA1 SER 199 HB3 0.06 0.01 0.15 -0.04 3.93 4.12 3bwsA1 ILE 200 H 0.04 0.81 0.20 -0.55 8.25 8.75 3bwsA1 ILE 200 HA -0.11 0.20 0.90 -0.75 4.18 4.42 3bwsA1 ILE 200 HB -0.09 0.01 0.10 -0.04 1.89 1.87 3bwsA1 ILE 200 HG12 -0.90 0.03 -0.20 -0.04 1.49 0.38 3bwsA1 ILE 200 HG13 -0.32 -0.05 -0.57 -0.04 1.21 0.22 3bwsA1 ILE 200 HG23 -0.33 -0.06 -0.06 -0.04 0.93 0.44 3bwsA1 ILE 200 HD13 -1.01 0.01 -0.19 -0.04 0.88 -0.36 3bwsA1 PRO 201 HA 0.02 0.03 0.37 -0.51 4.44 4.36 3bwsA1 PRO 201 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 3bwsA1 PRO 201 HB3 0.03 0.10 0.10 -0.04 2.02 2.21 3bwsA1 PRO 201 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 3bwsA1 PRO 201 HG3 0.03 0.12 0.07 -0.04 2.03 2.21 3bwsA1 PRO 201 HD2 0.01 0.13 0.17 -0.04 3.68 3.96 3bwsA1 PRO 201 HD3 0.02 0.20 -0.20 -0.04 3.65 3.63 3bwsA1 GLU 202 H -0.04 0.15 -0.13 -0.55 8.60 8.03 3bwsA1 GLU 202 HA -0.10 0.10 0.44 -0.75 4.29 3.98 3bwsA1 GLU 202 HB2 -0.24 0.05 0.08 -0.04 2.09 1.94 3bwsA1 GLU 202 HB3 -0.07 0.01 0.10 -0.04 1.99 1.98 3bwsA1 GLU 202 HG2 -0.07 -0.13 -0.05 -0.04 2.34 2.06 3bwsA1 GLU 202 HG3 -0.44 0.06 -0.15 -0.04 2.34 1.77 3bwsA1 HIS 203 H -0.03 0.22 -0.41 -0.55 8.41 7.65 3bwsA1 HIS 203 HA 0.02 0.23 0.84 -0.75 4.63 4.97 3bwsA1 HIS 203 HB2 -0.01 -0.01 -0.03 -0.04 3.26 3.18 3bwsA1 HIS 203 HB3 0.04 0.03 0.10 -0.04 3.20 3.32 3bwsA1 HIS 203 HD2 0.04 0.03 0.01 -0.04 6.97 7.00 3bwsA1 HIS 203 HE1 0.14 0.03 -0.05 -0.04 7.75 7.82 3bwsA1 ASN 204 H 0.03 0.23 -0.16 -0.55 8.53 8.08 3bwsA1 ASN 204 HA 0.05 -0.01 0.35 -0.75 4.76 4.39 3bwsA1 ASN 204 HB2 0.03 0.08 -0.07 -0.04 2.88 2.88 3bwsA1 ASN 204 HB3 0.05 0.18 -0.21 -0.04 2.79 2.78 3bwsA1 ASN 204 HD21 0.02 -0.14 0.09 -0.04 7.03 6.96 3bwsA1 ASN 204 HD22 0.03 0.13 0.05 -0.04 7.74 7.91 3bwsA1 GLU 205 H 0.10 0.41 -0.05 -0.55 8.60 8.52 3bwsA1 GLU 205 HA 0.11 0.28 1.07 -0.75 4.29 4.99 3bwsA1 GLU 205 HB2 0.31 -0.08 -0.10 -0.04 2.09 2.18 3bwsA1 GLU 205 HB3 0.39 -0.00 -0.12 -0.04 1.99 2.22 3bwsA1 GLU 205 HG2 0.05 0.02 -0.12 -0.04 2.34 2.25 3bwsA1 GLU 205 HG3 0.13 0.27 -0.42 -0.04 2.34 2.28 3bwsA1 LEU 206 H 0.16 0.69 0.22 -0.55 8.37 8.90 3bwsA1 LEU 206 HA 0.23 0.14 0.93 -0.75 4.35 4.90 3bwsA1 LEU 206 HB2 0.11 -0.05 -0.14 -0.04 1.64 1.52 3bwsA1 LEU 206 HB3 0.15 -0.01 -0.02 -0.04 1.64 1.72 3bwsA1 LEU 206 HG 0.10 0.04 -0.31 -0.04 1.64 1.43 3bwsA1 LEU 206 HD13 0.09 0.03 -0.08 -0.04 0.93 0.94 3bwsA1 LEU 206 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.66 3bwsA1 TRP 207 H 0.44 0.60 0.29 -0.55 7.97 8.75 3bwsA1 TRP 207 HA 0.11 0.35 1.00 -0.75 4.62 5.33 3bwsA1 TRP 207 HB2 0.03 -0.06 0.09 -0.04 3.23 3.25 3bwsA1 TRP 207 HB3 0.04 0.02 -0.12 -0.04 3.23 3.13 3bwsA1 TRP 207 HD1 -0.03 -0.12 -0.48 -0.04 7.22 6.55 3bwsA1 TRP 207 HE1 -0.08 0.02 -0.18 -0.04 10.20 9.91 3bwsA1 TRP 207 HE3 -0.01 0.01 -0.23 -0.04 7.59 7.32 3bwsA1 TRP 207 HZ2 -0.07 0.17 -0.06 -0.04 7.44 7.43 3bwsA1 TRP 207 HZ3 -0.03 -0.02 -0.23 -0.04 7.13 6.80 3bwsA1 TRP 207 HH2 -0.05 0.02 -0.20 -0.04 7.19 6.93 3bwsA1 VAL 208 H 0.24 0.66 0.30 -0.55 8.24 8.89 3bwsA1 VAL 208 HA 0.22 0.32 1.05 -0.75 4.13 4.97 3bwsA1 VAL 208 HB 0.18 -0.02 -0.23 -0.04 2.12 2.01 3bwsA1 VAL 208 HG13 0.41 -0.01 -0.10 -0.04 0.97 1.23 3bwsA1 VAL 208 HG23 0.26 0.08 -0.15 -0.04 0.95 1.10 3bwsA1 SER 209 H 0.17 0.46 0.29 -0.55 8.46 8.84 3bwsA1 SER 209 HA 0.08 0.10 0.81 -0.75 4.49 4.73 3bwsA1 SER 209 HB2 0.07 0.04 -0.10 -0.04 3.95 3.92 3bwsA1 SER 209 HB3 0.12 -0.04 -0.01 -0.04 3.93 3.95 3bwsA1 GLN 210 H -0.03 0.66 0.30 -0.55 8.47 8.86 3bwsA1 GLN 210 HA -0.20 0.39 0.77 -0.75 4.36 4.56 3bwsA1 GLN 210 HB2 0.01 -0.05 -0.21 -0.04 2.15 1.86 3bwsA1 GLN 210 HB3 -0.06 -0.17 -0.02 -0.04 2.02 1.73 3bwsA1 GLN 210 HG2 -0.34 0.07 -0.29 -0.04 2.40 1.80 3bwsA1 GLN 210 HG3 -1.34 0.09 -0.31 -0.04 2.39 0.78 3bwsA1 GLN 210 HE21 0.03 0.43 -0.14 -0.04 6.97 7.26 3bwsA1 GLN 210 HE22 -0.37 0.54 -0.23 -0.04 7.69 7.59 3bwsA1 GLN 212 HA -0.03 -0.11 0.33 -0.75 4.36 3.79 3bwsA1 GLN 212 HB2 -0.15 0.21 -0.23 -0.04 2.15 1.95 3bwsA1 GLN 212 HB3 -0.05 -0.03 0.10 -0.04 2.02 2.00 3bwsA1 GLN 212 HG2 -0.31 -0.12 0.15 -0.04 2.40 2.08 3bwsA1 GLN 212 HG3 -0.18 0.08 -0.22 -0.04 2.39 2.03 3bwsA1 GLN 212 HE21 -0.09 -0.08 0.05 -0.04 6.97 6.81 3bwsA1 GLN 212 HE22 -0.13 0.04 0.07 -0.04 7.69 7.63 3bwsA1 ALA 213 H 0.01 0.37 0.73 -0.55 8.40 8.97 3bwsA1 ALA 213 HA 0.10 0.16 0.85 -0.75 4.34 4.70 3bwsA1 ALA 213 HB3 0.21 0.01 -0.04 -0.04 1.41 1.55 3bwsA1 ASN 214 H 0.11 0.10 0.33 -0.55 8.53 8.52 3bwsA1 ASN 214 HA 0.11 -0.20 0.39 -0.75 4.76 4.31 3bwsA1 ASN 214 HB2 0.09 0.17 0.23 -0.04 2.88 3.33 3bwsA1 ASN 214 HB3 0.10 0.11 0.17 -0.04 2.79 3.13 3bwsA1 ASN 214 HD21 0.12 -0.02 -0.07 -0.04 7.03 7.01 3bwsA1 ASN 214 HD22 0.09 0.09 -0.11 -0.04 7.74 7.78 3bwsA1 ALA 215 H -0.01 0.44 0.10 -0.55 8.40 8.39 3bwsA1 ALA 215 HA -0.05 0.22 1.03 -0.75 4.34 4.79 3bwsA1 ALA 215 HB3 -0.20 0.03 -0.12 -0.04 1.41 1.08 3bwsA1 VAL 216 H -0.22 0.58 0.29 -0.55 8.24 8.33 3bwsA1 VAL 216 HA -0.11 0.23 0.76 -0.75 4.13 4.27 3bwsA1 VAL 216 HB 0.06 -0.06 0.01 -0.04 2.12 2.09 3bwsA1 VAL 216 HG13 0.30 0.00 -0.34 -0.04 0.97 0.89 3bwsA1 VAL 216 HG23 0.10 -0.01 -0.28 -0.04 0.95 0.72 3bwsA1 HIS 217 H -0.01 0.77 0.29 -0.55 8.41 8.93 3bwsA1 HIS 217 HA -0.26 0.20 1.00 -0.75 4.63 4.81 3bwsA1 HIS 217 HB2 0.23 0.01 0.03 -0.04 3.26 3.50 3bwsA1 HIS 217 HB3 -0.07 0.01 0.06 -0.04 3.20 3.15 3bwsA1 HIS 217 HD2 0.41 0.10 -0.18 -0.04 6.97 7.26 3bwsA1 HIS 217 HE1 -1.31 -0.01 -0.11 -0.04 7.75 6.27 3bwsA1 VAL 218 H -0.54 0.72 0.43 -0.55 8.24 8.30 3bwsA1 VAL 218 HA -0.55 0.23 0.99 -0.75 4.13 4.05 3bwsA1 VAL 218 HB -0.68 -0.12 0.11 -0.04 2.12 1.39 3bwsA1 VAL 218 HG13 -0.58 0.01 -0.17 -0.04 0.97 0.19 3bwsA1 VAL 218 HG23 -1.71 0.02 -0.27 -0.04 0.95 -1.06 3bwsA1 PHE 219 H 0.06 0.81 0.34 -0.55 8.34 9.00 3bwsA1 PHE 219 HA -0.14 0.16 0.98 -0.75 4.62 4.86 3bwsA1 PHE 219 HB2 -0.03 -0.02 -0.08 -0.04 3.15 2.98 3bwsA1 PHE 219 HB3 -0.03 0.09 -0.24 -0.04 3.06 2.84 3bwsA1 PHE 219 HD2 -0.00 0.12 -0.44 -0.04 7.28 6.91 3bwsA1 PHE 219 HE2 0.04 0.04 -0.21 -0.04 7.38 7.21 3bwsA1 PHE 219 HZ -0.07 -0.05 -0.62 -0.04 7.32 6.54 3bwsA1 ASP 220 H 0.05 0.77 0.14 -0.55 8.40 8.81 3bwsA1 ASP 220 HA 0.03 0.28 0.78 -0.75 4.63 4.96 3bwsA1 ASP 220 HB2 -0.01 0.14 0.11 -0.04 2.71 2.91 3bwsA1 ASP 220 HB3 0.04 -0.25 0.14 -0.04 2.70 2.58 3bwsA1 LEU 221 H 0.06 0.61 0.07 -0.55 8.37 8.56 3bwsA1 LEU 221 HA 0.06 0.14 0.12 -0.75 4.35 3.92 3bwsA1 LEU 221 HB2 0.08 -0.03 -0.49 -0.04 1.64 1.16 3bwsA1 LEU 221 HB3 0.05 -0.04 -0.18 -0.04 1.64 1.43 3bwsA1 LEU 221 HG 0.04 0.02 -0.14 -0.04 1.64 1.53 3bwsA1 LEU 221 HD13 0.06 0.02 -0.12 -0.04 0.93 0.84 3bwsA1 LEU 221 HD23 0.05 0.02 -0.11 -0.04 0.89 0.80 3bwsA1 LYS 222 H 0.03 0.03 -0.13 -0.55 8.42 7.79 3bwsA1 LYS 222 HA 0.02 0.19 0.64 -0.75 4.32 4.41 3bwsA1 LYS 222 HB2 0.02 -0.05 0.10 -0.04 1.87 1.90 3bwsA1 LYS 222 HB3 0.02 0.04 -0.05 -0.04 1.79 1.76 3bwsA1 LYS 222 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 3bwsA1 LYS 222 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.37 3bwsA1 LYS 222 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 3bwsA1 LYS 222 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 3bwsA1 LYS 222 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 3bwsA1 LYS 222 HE3 0.02 0.03 -0.00 -0.04 2.99 2.99 3bwsA1 THR 223 H 0.03 -0.02 -0.07 -0.55 8.28 7.67 3bwsA1 THR 223 HA 0.01 0.20 0.47 -0.75 4.39 4.32 3bwsA1 THR 223 HB 0.02 0.06 0.09 -0.04 4.32 4.44 3bwsA1 THR 223 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 3bwsA1 LEU 224 H 0.04 0.19 -0.39 -0.55 8.37 7.66 3bwsA1 LEU 224 HA 0.07 0.23 0.19 -0.75 4.35 4.08 3bwsA1 LEU 224 HB2 0.00 0.13 0.02 -0.04 1.64 1.75 3bwsA1 LEU 224 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 3bwsA1 LEU 224 HG -0.00 0.05 -0.56 -0.04 1.64 1.09 3bwsA1 LEU 224 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 3bwsA1 LEU 224 HD23 -0.02 0.00 -0.18 -0.04 0.89 0.66 3bwsA1 ALA 225 H 0.07 -0.10 -0.44 -0.55 8.40 7.38 3bwsA1 ALA 225 HA 0.13 0.11 0.55 -0.75 4.34 4.37 3bwsA1 ALA 225 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 3bwsA1 TYR 226 H 0.22 0.12 0.20 -0.55 8.29 8.28 3bwsA1 TYR 226 HA -0.80 0.09 0.67 -0.75 4.56 3.77 3bwsA1 TYR 226 HB2 -0.16 0.19 0.16 -0.04 3.06 3.21 3bwsA1 TYR 226 HB3 -0.10 -0.05 0.16 -0.04 2.98 2.94 3bwsA1 TYR 226 HD2 -0.50 0.01 -0.12 -0.04 7.15 6.50 3bwsA1 TYR 226 HE2 -0.16 0.01 -0.10 -0.04 6.85 6.56 3bwsA1 LYS 227 H -1.13 0.54 0.43 -0.55 8.42 7.70 3bwsA1 LYS 227 HA -0.33 0.13 0.86 -0.75 4.32 4.23 3bwsA1 LYS 227 HB2 -0.27 -0.09 -0.23 -0.04 1.87 1.24 3bwsA1 LYS 227 HB3 -0.44 0.02 -0.13 -0.04 1.79 1.20 3bwsA1 LYS 227 HG2 -0.23 0.02 -0.15 -0.04 1.46 1.07 3bwsA1 LYS 227 HG3 -0.16 -0.02 -0.01 -0.04 1.46 1.23 3bwsA1 LYS 227 HD2 -0.08 -0.07 -0.12 -0.04 1.69 1.38 3bwsA1 LYS 227 HD3 -0.14 0.01 -0.20 -0.04 1.68 1.31 3bwsA1 LYS 227 HE2 -0.08 0.03 -0.07 -0.04 2.99 2.83 3bwsA1 LYS 227 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 3bwsA1 ALA 228 H -1.01 0.37 0.40 -0.55 8.40 7.62 3bwsA1 ALA 228 HA -0.41 0.10 0.63 -0.75 4.34 3.91 3bwsA1 ALA 228 HB3 -0.31 0.05 -0.10 -0.04 1.41 1.01 3bwsA1 THR 229 H -0.13 0.30 0.21 -0.55 8.28 8.11 3bwsA1 THR 229 HA -0.23 0.23 0.92 -0.75 4.39 4.56 3bwsA1 THR 229 HB -0.00 -0.02 0.09 -0.04 4.32 4.34 3bwsA1 THR 229 HG23 -0.56 -0.01 -0.26 -0.04 1.22 0.36 3bwsA1 VAL 230 H -0.23 0.78 0.28 -0.55 8.24 8.52 3bwsA1 VAL 230 HA -0.05 0.25 0.88 -0.75 4.13 4.47 3bwsA1 VAL 230 HB -0.01 -0.08 0.07 -0.04 2.12 2.06 3bwsA1 VAL 230 HG13 0.06 0.02 -0.32 -0.04 0.97 0.68 3bwsA1 VAL 230 HG23 -0.08 0.05 -0.17 -0.04 0.95 0.71 3bwsA1 ASP 231 H 0.01 0.21 0.12 -0.55 8.40 8.20 3bwsA1 ASP 231 HA 0.03 0.17 0.88 -0.75 4.63 4.96 3bwsA1 ASP 231 HB2 0.06 -0.06 0.19 -0.04 2.71 2.86 3bwsA1 ASP 231 HB3 0.07 0.12 0.05 -0.04 2.70 2.90 3bwsA1 LEU 232 H 0.04 0.70 0.39 -0.55 8.37 8.95 3bwsA1 LEU 232 HA 0.05 0.03 0.55 -0.75 4.35 4.22 3bwsA1 LEU 232 HB2 0.06 0.17 -0.03 -0.04 1.64 1.80 3bwsA1 LEU 232 HB3 0.06 -0.24 0.01 -0.04 1.64 1.43 3bwsA1 LEU 232 HG 0.04 0.12 -0.19 -0.04 1.64 1.57 3bwsA1 LEU 232 HD13 0.07 -0.02 -0.25 -0.04 0.93 0.68 3bwsA1 LEU 232 HD23 0.07 -0.01 -0.26 -0.04 0.89 0.64 3bwsA1 THR 233 H 0.04 0.04 0.12 -0.55 8.28 7.94 3bwsA1 THR 233 HA 0.04 0.27 0.89 -0.75 4.39 4.83 3bwsA1 THR 233 HB 0.03 0.01 0.12 -0.04 4.32 4.43 3bwsA1 THR 233 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 3bwsA1 GLY 234 H 0.05 -0.08 -0.12 -0.55 8.43 7.74 3bwsA1 GLY 234 HA2 0.04 0.20 0.67 -0.51 4.01 4.41 3bwsA1 GLY 234 HA3 0.06 -0.03 0.18 -0.51 4.01 3.71 3bwsA1 LYS 235 H 0.08 0.09 0.05 -0.55 8.42 8.08 3bwsA1 LYS 235 HA 0.13 0.24 0.92 -0.75 4.32 4.86 3bwsA1 TRP 236 H 0.38 0.21 0.11 -0.55 7.97 8.12 3bwsA1 TRP 236 HA 0.03 0.17 0.31 -0.75 4.62 4.38 3bwsA1 TRP 236 HB2 0.18 -0.17 -0.05 -0.04 3.23 3.15 3bwsA1 TRP 236 HB3 0.09 0.07 0.23 -0.04 3.23 3.59 3bwsA1 TRP 236 HD1 0.03 -0.07 0.05 -0.04 7.22 7.19 3bwsA1 TRP 236 HE1 0.01 0.06 0.02 -0.04 10.20 10.24 3bwsA1 TRP 236 HE3 -0.03 -0.04 -0.01 -0.04 7.59 7.47 3bwsA1 TRP 236 HZ2 0.01 0.02 0.01 -0.04 7.44 7.44 3bwsA1 TRP 236 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 3bwsA1 TRP 236 HH2 0.02 -0.00 -0.00 -0.04 7.19 7.16 3bwsA1 SER 237 H 0.17 0.01 -0.01 -0.55 8.46 8.09 3bwsA1 SER 237 HA 0.15 0.18 0.36 -0.75 4.49 4.43 3bwsA1 SER 237 HB2 0.06 0.05 0.02 -0.04 3.95 4.05 3bwsA1 SER 237 HB3 0.09 0.02 -0.15 -0.04 3.93 3.85 3bwsA1 LYS 238 H 0.13 0.55 0.20 -0.55 8.42 8.74 3bwsA1 LYS 238 HA 0.04 0.14 0.88 -0.75 4.32 4.63 3bwsA1 LYS 238 HB2 0.16 -0.02 0.21 -0.04 1.87 2.18 3bwsA1 LYS 238 HB3 0.05 -0.01 0.07 -0.04 1.79 1.85 3bwsA1 LYS 238 HG2 -0.10 0.07 -0.14 -0.04 1.46 1.25 3bwsA1 LYS 238 HG3 0.10 0.14 -0.22 -0.04 1.46 1.43 3bwsA1 LYS 238 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 3bwsA1 LYS 238 HD3 -0.24 -0.01 -0.01 -0.04 1.68 1.38 3bwsA1 LYS 238 HE2 -0.57 0.01 -0.03 -0.04 2.99 2.36 3bwsA1 LYS 238 HE3 -0.49 -0.03 0.02 -0.04 2.99 2.45 3bwsA1 ILE 239 H 0.12 0.19 0.18 -0.55 8.25 8.19 3bwsA1 ILE 239 HA 0.10 0.03 0.46 -0.75 4.18 4.02 3bwsA1 ILE 239 HB 0.10 0.21 0.14 -0.04 1.89 2.30 3bwsA1 ILE 239 HG12 0.12 -0.06 -0.01 -0.04 1.49 1.49 3bwsA1 ILE 239 HG13 0.11 -0.01 -0.29 -0.04 1.21 0.98 3bwsA1 ILE 239 HG23 0.05 -0.05 -0.10 -0.04 0.93 0.79 3bwsA1 ILE 239 HD13 0.15 0.00 0.06 -0.04 0.88 1.04 3bwsA1 LEU 240 H 0.10 0.17 0.20 -0.55 8.37 8.30 3bwsA1 LEU 240 HA 0.09 0.37 1.01 -0.75 4.35 5.07 3bwsA1 LEU 240 HB2 0.10 0.03 -0.21 -0.04 1.64 1.52 3bwsA1 LEU 240 HB3 0.06 -0.04 -0.15 -0.04 1.64 1.47 3bwsA1 LEU 240 HG 0.14 0.10 -0.22 -0.04 1.64 1.62 3bwsA1 LEU 240 HD13 0.25 -0.03 -0.33 -0.04 0.93 0.78 3bwsA1 LEU 240 HD23 0.15 0.01 -0.20 -0.04 0.89 0.81 3bwsA1 LEU 241 H 0.07 0.56 0.30 -0.55 8.37 8.76 3bwsA1 LEU 241 HA 0.07 0.16 0.80 -0.75 4.35 4.62 3bwsA1 LEU 241 HB2 0.07 0.09 -0.13 -0.04 1.64 1.62 3bwsA1 LEU 241 HB3 0.18 -0.07 0.02 -0.04 1.64 1.72 3bwsA1 LEU 241 HG 0.09 0.10 -0.11 -0.04 1.64 1.68 3bwsA1 LEU 241 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 3bwsA1 LEU 241 HD23 0.12 -0.04 -0.19 -0.04 0.89 0.74 3bwsA1 TYR 242 H 0.11 0.22 0.19 -0.55 8.29 8.26 3bwsA1 TYR 242 HA -0.20 0.26 1.11 -0.75 4.56 4.97 3bwsA1 TYR 242 HB2 -0.21 -0.01 -0.06 -0.04 3.06 2.74 3bwsA1 TYR 242 HB3 -0.07 0.01 0.11 -0.04 2.98 2.98 3bwsA1 TYR 242 HD2 -0.19 0.05 -0.13 -0.04 7.15 6.84 3bwsA1 TYR 242 HE2 -0.08 -0.03 -0.16 -0.04 6.85 6.53 3bwsA1 ASP 243 H -0.46 0.78 0.27 -0.55 8.40 8.44 3bwsA1 ASP 243 HA -0.23 0.24 0.91 -0.75 4.63 4.80 3bwsA1 ASP 243 HB2 0.10 0.08 0.02 -0.04 2.71 2.87 3bwsA1 ASP 243 HB3 -0.20 -0.06 0.20 -0.04 2.70 2.60 3bwsA1 PRO 244 HA -0.49 0.09 0.43 -0.51 4.44 3.96 3bwsA1 PRO 244 HB2 -0.00 0.07 0.01 -0.04 2.28 2.32 3bwsA1 PRO 244 HB3 0.07 0.02 0.08 -0.04 2.02 2.15 3bwsA1 PRO 244 HG2 -0.07 0.03 0.08 -0.04 2.03 2.03 3bwsA1 PRO 244 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 3bwsA1 PRO 244 HD2 -0.16 0.11 0.26 -0.04 3.68 3.85 3bwsA1 PRO 244 HD3 -0.23 0.26 0.05 -0.04 3.65 3.69 3bwsA1 ILE 245 H -0.14 0.09 -0.20 -0.55 8.25 7.45 3bwsA1 ILE 245 HA -0.03 0.14 0.45 -0.75 4.18 3.98 3bwsA1 ILE 245 HB -0.05 -0.06 0.10 -0.04 1.89 1.84 3bwsA1 ILE 245 HG12 -0.04 -0.05 0.03 -0.04 1.49 1.38 3bwsA1 ILE 245 HG13 -0.02 0.07 0.01 -0.04 1.21 1.23 3bwsA1 ILE 245 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 3bwsA1 ILE 245 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 3bwsA1 ARG 246 H -0.09 0.02 -0.09 -0.55 8.46 7.75 3bwsA1 ARG 246 HA -0.03 0.18 0.58 -0.75 4.34 4.32 3bwsA1 ARG 246 HB2 -0.06 -0.05 -0.00 -0.04 1.90 1.74 3bwsA1 ARG 246 HB3 -0.03 0.03 0.02 -0.04 1.80 1.77 3bwsA1 ARG 246 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.63 3bwsA1 ARG 246 HG3 -0.01 -0.07 -0.04 -0.04 1.67 1.51 3bwsA1 ARG 246 HD2 0.08 -0.03 -0.05 -0.04 3.22 3.18 3bwsA1 ARG 246 HD3 0.04 0.00 -0.05 -0.04 3.22 3.17 3bwsA1 ASP 247 H -0.17 0.12 -0.42 -0.55 8.40 7.38 3bwsA1 ASP 247 HA -0.07 0.05 0.31 -0.75 4.63 4.16 3bwsA1 ASP 247 HB2 0.03 0.11 -0.13 -0.04 2.71 2.68 3bwsA1 ASP 247 HB3 -0.01 0.07 0.13 -0.04 2.70 2.85 3bwsA1 LEU 248 H -0.27 0.24 0.05 -0.55 8.37 7.84 3bwsA1 LEU 248 HA -0.17 0.15 1.01 -0.75 4.35 4.59 3bwsA1 LEU 248 HB2 -0.45 -0.08 -0.09 -0.04 1.64 0.98 3bwsA1 LEU 248 HB3 -0.43 0.04 -0.06 -0.04 1.64 1.15 3bwsA1 LEU 248 HG -0.11 0.06 -0.47 -0.04 1.64 1.08 3bwsA1 LEU 248 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3bwsA1 LEU 248 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.66 3bwsA1 VAL 249 H -0.30 0.70 0.28 -0.55 8.24 8.37 3bwsA1 VAL 249 HA -0.27 0.30 1.06 -0.75 4.13 4.47 3bwsA1 VAL 249 HB -0.41 -0.03 0.01 -0.04 2.12 1.64 3bwsA1 VAL 249 HG13 -0.19 0.01 -0.25 -0.04 0.97 0.49 3bwsA1 VAL 249 HG23 -1.03 -0.02 -0.21 -0.04 0.95 -0.35 3bwsA1 TYR 250 H -0.10 0.58 0.28 -0.55 8.29 8.50 3bwsA1 TYR 250 HA -0.03 0.35 0.98 -0.75 4.56 5.11 3bwsA1 TYR 250 HB2 -0.05 -0.05 0.00 -0.04 3.06 2.92 3bwsA1 TYR 250 HB3 -0.06 0.02 -0.11 -0.04 2.98 2.80 3bwsA1 TYR 250 HD2 -0.07 0.04 -0.19 -0.04 7.15 6.89 3bwsA1 TYR 250 HE2 -0.07 -0.01 -0.17 -0.04 6.85 6.56 3bwsA1 CYS 251 H 0.12 0.52 0.23 -0.55 8.50 8.82 3bwsA1 CYS 251 HA 0.10 0.46 1.03 -0.75 4.58 5.42 3bwsA1 CYS 251 HB2 0.10 -0.00 -0.27 -0.04 2.97 2.76 3bwsA1 CYS 251 HB3 0.09 -0.14 0.01 -0.04 2.97 2.89 3bwsA1 SER 252 H 0.09 0.63 0.17 -0.55 8.46 8.81 3bwsA1 SER 252 HA 0.06 0.07 0.59 -0.75 4.49 4.46 3bwsA1 SER 252 HB2 0.12 -0.23 0.22 -0.04 3.95 4.02 3bwsA1 SER 252 HB3 0.14 0.11 -0.23 -0.04 3.93 3.91 3bwsA1 ASN 253 H 0.08 0.72 0.30 -0.55 8.53 9.09 3bwsA1 ASN 253 HA 0.20 0.12 0.58 -0.75 4.76 4.91 3bwsA1 ASN 253 HB2 0.08 0.01 0.09 -0.04 2.88 3.01 3bwsA1 ASN 253 HB3 0.12 -0.13 -0.12 -0.04 2.79 2.63 3bwsA1 ASN 253 HD21 0.06 -0.06 -0.17 -0.04 7.03 6.82 3bwsA1 ASN 253 HD22 0.05 0.02 -0.33 -0.04 7.74 7.44 3bwsA1 TRP 254 H 0.45 0.63 0.21 -0.55 7.97 8.71 3bwsA1 TRP 254 HA 0.08 0.13 0.33 -0.75 4.62 4.41 3bwsA1 TRP 254 HB2 0.15 0.07 0.19 -0.04 3.23 3.61 3bwsA1 TRP 254 HB3 0.40 -0.06 0.24 -0.04 3.23 3.76 3bwsA1 TRP 254 HD1 0.31 -0.05 -0.16 -0.04 7.22 7.28 3bwsA1 TRP 254 HE1 0.16 -0.02 -0.04 -0.04 10.20 10.26 3bwsA1 TRP 254 HE3 -0.02 0.07 0.07 -0.04 7.59 7.67 3bwsA1 TRP 254 HZ2 -0.24 -0.01 -0.03 -0.04 7.44 7.12 3bwsA1 TRP 254 HZ3 -0.33 -0.02 0.00 -0.04 7.13 6.75 3bwsA1 TRP 254 HH2 -1.95 0.01 -0.02 -0.04 7.19 5.19 3bwsA1 ILE 255 H 0.33 0.40 0.04 -0.55 8.25 8.47 3bwsA1 ILE 255 HA -0.02 0.12 0.47 -0.75 4.18 4.00 3bwsA1 ILE 255 HB -0.16 -0.07 -0.09 -0.04 1.89 1.53 3bwsA1 ILE 255 HG12 -0.10 -0.01 -0.06 -0.04 1.49 1.28 3bwsA1 ILE 255 HG13 -1.58 -0.00 -0.06 -0.04 1.21 -0.47 3bwsA1 ILE 255 HG23 -0.23 0.00 -0.14 -0.04 0.93 0.53 3bwsA1 ILE 255 HD13 -0.42 0.01 -0.02 -0.04 0.88 0.41 3bwsA1 SER 256 H 0.05 0.15 -0.01 -0.55 8.46 8.11 3bwsA1 SER 256 HA -0.02 0.15 0.53 -0.75 4.49 4.39 3bwsA1 SER 256 HB2 0.01 0.08 0.09 -0.04 3.95 4.09 3bwsA1 SER 256 HB3 0.01 0.04 0.08 -0.04 3.93 4.01 3bwsA1 GLU 257 H -0.00 0.30 -0.46 -0.55 8.60 7.89 3bwsA1 GLU 257 HA -0.06 0.15 0.38 -0.75 4.29 4.00 3bwsA1 GLU 257 HB2 -0.04 0.08 -0.28 -0.04 2.09 1.81 3bwsA1 GLU 257 HB3 -0.05 -0.07 0.18 -0.04 1.99 2.00 3bwsA1 GLU 257 HG2 -0.13 -0.02 -0.14 -0.04 2.34 2.01 3bwsA1 GLU 257 HG3 -0.10 0.21 -0.12 -0.04 2.34 2.29 3bwsA1 ASP 258 H 0.02 0.18 -0.06 -0.55 8.40 7.99 3bwsA1 ASP 258 HA -0.02 0.19 0.68 -0.75 4.63 4.72 3bwsA1 ASP 258 HB2 -0.00 -0.07 -0.05 -0.04 2.71 2.55 3bwsA1 ASP 258 HB3 -0.00 0.13 -0.43 -0.04 2.70 2.36 3bwsA1 ILE 259 H -0.04 0.19 0.13 -0.55 8.25 7.97 3bwsA1 ILE 259 HA 0.02 0.34 0.97 -0.75 4.18 4.76 3bwsA1 ILE 259 HB -0.16 -0.06 0.03 -0.04 1.89 1.65 3bwsA1 ILE 259 HG12 -0.04 0.03 -0.24 -0.04 1.49 1.20 3bwsA1 ILE 259 HG13 -0.06 -0.04 -0.59 -0.04 1.21 0.48 3bwsA1 ILE 259 HG23 -0.00 -0.00 -0.31 -0.04 0.93 0.57 3bwsA1 ILE 259 HD13 -0.22 0.01 -0.19 -0.04 0.88 0.44 3bwsA1 SER 260 H 0.06 0.64 0.28 -0.55 8.46 8.89 3bwsA1 SER 260 HA 0.05 0.14 0.89 -0.75 4.49 4.81 3bwsA1 SER 260 HB2 0.07 -0.00 0.06 -0.04 3.95 4.04 3bwsA1 SER 260 HB3 0.06 0.05 -0.04 -0.04 3.93 3.95 3bwsA1 VAL 261 H 0.05 0.82 0.39 -0.55 8.24 8.95 3bwsA1 VAL 261 HA -0.01 0.20 0.88 -0.75 4.13 4.43 3bwsA1 VAL 261 HB 0.05 -0.09 0.08 -0.04 2.12 2.12 3bwsA1 VAL 261 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.70 3bwsA1 VAL 261 HG23 0.21 0.02 -0.24 -0.04 0.95 0.90 3bwsA1 ILE 262 H -0.13 0.72 0.23 -0.55 8.25 8.52 3bwsA1 ILE 262 HA 0.03 0.14 0.95 -0.75 4.18 4.54 3bwsA1 ILE 262 HB 0.03 -0.04 -0.02 -0.04 1.89 1.81 3bwsA1 ILE 262 HG12 0.10 -0.02 -0.30 -0.04 1.49 1.23 3bwsA1 ILE 262 HG13 0.05 -0.06 -0.45 -0.04 1.21 0.70 3bwsA1 ILE 262 HG23 0.26 0.02 -0.47 -0.04 0.93 0.70 3bwsA1 ILE 262 HD13 0.20 0.00 -0.27 -0.04 0.88 0.78 3bwsA1 ASP 263 H 0.03 0.55 0.23 -0.55 8.40 8.66 3bwsA1 ASP 263 HA -0.03 0.16 0.75 -0.75 4.63 4.75 3bwsA1 ASP 263 HB2 0.01 0.08 0.14 -0.04 2.71 2.89 3bwsA1 ASP 263 HB3 0.03 -0.07 0.19 -0.04 2.70 2.81 3bwsA1 ARG 264 H -0.02 0.57 0.33 -0.55 8.46 8.79 3bwsA1 ARG 264 HA 0.20 0.05 0.20 -0.75 4.34 4.04 3bwsA1 ARG 264 HB2 -0.03 0.03 -0.19 -0.04 1.90 1.66 3bwsA1 ARG 264 HB3 -0.02 0.03 0.00 -0.04 1.80 1.77 3bwsA1 ARG 264 HG2 -0.56 -0.01 -0.13 -0.04 1.67 0.93 3bwsA1 ARG 264 HG3 -0.31 -0.03 -0.20 -0.04 1.67 1.08 3bwsA1 ARG 264 HD2 0.26 0.03 -0.17 -0.04 3.22 3.30 3bwsA1 ARG 264 HD3 -0.14 -0.05 -0.15 -0.04 3.22 2.85 3bwsA1 LYS 265 H 0.00 0.13 -0.07 -0.55 8.42 7.93 3bwsA1 LYS 265 HA -0.01 0.11 0.32 -0.75 4.32 3.99 3bwsA1 THR 266 H 0.04 0.01 -0.25 -0.55 8.28 7.53 3bwsA1 THR 266 HA 0.01 0.17 0.43 -0.75 4.39 4.24 3bwsA1 THR 266 HB 0.01 0.04 0.05 -0.04 4.32 4.39 3bwsA1 THR 266 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 3bwsA1 LYS 267 H 0.10 0.32 -0.36 -0.55 8.42 7.93 3bwsA1 LYS 267 HA 0.12 0.03 0.16 -0.75 4.32 3.89 3bwsA1 LYS 267 HB2 -0.07 0.12 0.13 -0.04 1.87 2.01 3bwsA1 LYS 267 HB3 -0.16 -0.10 -0.01 -0.04 1.79 1.48 3bwsA1 LYS 267 HG2 -0.04 0.08 -0.48 -0.04 1.46 0.97 3bwsA1 LYS 267 HG3 -0.17 -0.06 -0.17 -0.04 1.46 1.01 3bwsA1 LYS 267 HD2 -0.50 -0.12 -0.15 -0.04 1.69 0.89 3bwsA1 LYS 267 HD3 0.13 0.21 -0.08 -0.04 1.68 1.90 3bwsA1 LYS 267 HE2 -0.19 -0.07 -0.14 -0.04 2.99 2.55 3bwsA1 LYS 267 HE3 -0.17 -0.11 -0.11 -0.04 2.99 2.55 3bwsA1 LEU 268 H 0.06 0.13 -0.13 -0.55 8.37 7.88 3bwsA1 LEU 268 HA 0.03 0.18 0.86 -0.75 4.35 4.66 3bwsA1 LEU 268 HB2 0.02 -0.12 -0.06 -0.04 1.64 1.44 3bwsA1 LEU 268 HB3 0.02 0.10 -0.06 -0.04 1.64 1.66 3bwsA1 LEU 268 HG 0.01 0.21 -0.49 -0.04 1.64 1.33 3bwsA1 LEU 268 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.83 3bwsA1 LEU 268 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 3bwsA1 GLU 269 H 0.04 0.22 0.10 -0.55 8.60 8.41 3bwsA1 GLU 269 HA 0.04 0.09 0.75 -0.75 4.29 4.42 3bwsA1 GLU 269 HB2 0.05 -0.01 0.04 -0.04 2.09 2.13 3bwsA1 GLU 269 HB3 0.04 0.04 0.16 -0.04 1.99 2.19 3bwsA1 GLU 269 HG2 0.04 0.07 -0.12 -0.04 2.34 2.29 3bwsA1 GLU 269 HG3 0.05 -0.05 -0.03 -0.04 2.34 2.26 3bwsA1 ILE 270 H 0.02 0.50 0.42 -0.55 8.25 8.64 3bwsA1 ILE 270 HA 0.02 0.17 0.72 -0.75 4.18 4.34 3bwsA1 ILE 270 HB 0.02 0.00 0.03 -0.04 1.89 1.90 3bwsA1 ILE 270 HG12 -0.00 -0.06 -0.13 -0.04 1.49 1.26 3bwsA1 ILE 270 HG13 0.02 0.03 -0.11 -0.04 1.21 1.11 3bwsA1 ILE 270 HG23 0.01 0.02 -0.05 -0.04 0.93 0.88 3bwsA1 ILE 270 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 3bwsA1 ARG 271 H 0.03 0.36 0.29 -0.55 8.46 8.59 3bwsA1 ARG 271 HA 0.03 0.13 0.32 -0.75 4.34 4.06 3bwsA1 ARG 271 HB2 0.04 0.01 0.13 -0.04 1.90 2.04 3bwsA1 ARG 271 HB3 0.04 0.16 0.07 -0.04 1.80 2.03 3bwsA1 ARG 271 HG2 0.04 -0.11 -0.19 -0.04 1.67 1.37 3bwsA1 ARG 271 HG3 0.06 -0.03 -0.29 -0.04 1.67 1.37 3bwsA1 ARG 271 HD2 0.07 0.04 -0.12 -0.04 3.22 3.17 3bwsA1 ARG 271 HD3 0.05 0.04 -0.09 -0.04 3.22 3.17 3bwsA1 LYS 272 H 0.04 0.37 0.19 -0.55 8.42 8.46 3bwsA1 LYS 272 HA 0.03 0.20 0.86 -0.75 4.32 4.65 3bwsA1 LYS 272 HB2 0.03 -0.08 -0.25 -0.04 1.87 1.54 3bwsA1 LYS 272 HB3 0.03 0.04 -0.03 -0.04 1.79 1.78 3bwsA1 LYS 272 HG2 0.02 0.23 -0.15 -0.04 1.46 1.52 3bwsA1 LYS 272 HG3 0.03 -0.04 -0.32 -0.04 1.46 1.09 3bwsA1 LYS 272 HD2 0.03 -0.06 -0.22 -0.04 1.69 1.40 3bwsA1 LYS 272 HD3 0.04 -0.16 -0.22 -0.04 1.68 1.30 3bwsA1 LYS 272 HE2 0.02 -0.03 -0.13 -0.04 2.99 2.81 3bwsA1 LYS 272 HE3 0.02 0.09 -0.13 -0.04 2.99 2.93 3bwsA1 THR 273 H -0.02 0.40 0.25 -0.55 8.28 8.36 3bwsA1 THR 273 HA 0.06 0.06 0.48 -0.75 4.39 4.23 3bwsA1 THR 273 HB -0.00 0.03 0.11 -0.04 4.32 4.42 3bwsA1 THR 273 HG23 -0.37 0.02 -0.01 -0.04 1.22 0.81 3bwsA1 ASP 274 H 0.09 0.09 0.15 -0.55 8.40 8.19 3bwsA1 ASP 274 HA 0.03 0.08 0.65 -0.75 4.63 4.64 3bwsA1 ASP 274 HB2 0.06 0.04 0.05 -0.04 2.71 2.82 3bwsA1 ASP 274 HB3 0.03 -0.04 0.19 -0.04 2.70 2.84 3bwsA1 LYS 275 H 0.01 0.04 0.14 -0.55 8.42 8.06 3bwsA1 LYS 275 HA -0.01 0.42 0.60 -0.75 4.32 4.58 3bwsA1 LYS 275 HB2 -0.00 -0.10 0.19 -0.04 1.87 1.91 3bwsA1 LYS 275 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.83 3bwsA1 LYS 275 HG2 -0.01 0.27 0.08 -0.04 1.46 1.76 3bwsA1 LYS 275 HG3 -0.01 -0.10 0.11 -0.04 1.46 1.42 3bwsA1 LYS 275 HD2 -0.02 -0.08 0.05 -0.04 1.69 1.60 3bwsA1 LYS 275 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 3bwsA1 LYS 275 HE2 -0.02 0.21 0.00 -0.04 2.99 3.14 3bwsA1 LYS 275 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 3bwsA1 ILE 276 H -0.02 0.73 0.35 -0.55 8.25 8.77 3bwsA1 ILE 276 HA 0.02 0.09 0.82 -0.75 4.18 4.36 3bwsA1 ILE 276 HB 0.01 -0.08 0.11 -0.04 1.89 1.90 3bwsA1 ILE 276 HG12 -0.11 -0.14 -0.08 -0.04 1.49 1.12 3bwsA1 ILE 276 HG13 -0.03 0.19 0.11 -0.04 1.21 1.44 3bwsA1 ILE 276 HG23 0.10 0.01 -0.21 -0.04 0.93 0.79 3bwsA1 ILE 276 HD13 -0.04 0.03 -0.31 -0.04 0.88 0.52 3bwsA1 GLY 277 H -0.02 0.05 -0.01 -0.55 8.43 7.90 3bwsA1 GLY 277 HA2 -0.05 0.31 0.37 -0.51 4.01 4.13 3bwsA1 GLY 277 HA3 -0.04 0.11 0.74 -0.51 4.01 4.31 3bwsA1 LEU 278 H -0.10 0.53 -0.03 -0.55 8.37 8.22 3bwsA1 LEU 278 HA -0.20 0.20 0.77 -0.75 4.35 4.37 3bwsA1 LEU 278 HB2 -0.23 -0.18 -0.19 -0.04 1.64 1.00 3bwsA1 LEU 278 HB3 -0.27 -0.18 0.06 -0.04 1.64 1.21 3bwsA1 LEU 278 HG -0.58 0.19 0.04 -0.04 1.64 1.25 3bwsA1 LEU 278 HD13 -0.65 -0.02 -0.16 -0.04 0.93 0.05 3bwsA1 LEU 278 HD23 -1.51 -0.00 -0.19 -0.04 0.89 -0.85 3bwsA1 PRO 279 HA -0.00 0.21 0.26 -0.51 4.44 4.40 3bwsA1 PRO 279 HB2 0.03 0.03 -0.18 -0.04 2.28 2.11 3bwsA1 PRO 279 HB3 -0.02 0.03 -0.24 -0.04 2.02 1.74 3bwsA1 PRO 279 HG2 0.06 -0.12 -0.20 -0.04 2.03 1.72 3bwsA1 PRO 279 HG3 -0.00 0.02 -0.22 -0.04 2.03 1.78 3bwsA1 PRO 279 HD2 -0.08 0.10 0.04 -0.04 3.68 3.70 3bwsA1 PRO 279 HD3 -0.08 0.31 0.19 -0.04 3.65 4.03 3bwsA1 ARG 280 H 0.10 0.64 0.21 -0.55 8.46 8.86 3bwsA1 ARG 280 HA 0.24 0.02 0.38 -0.75 4.34 4.22 3bwsA1 ARG 280 HB2 0.40 0.04 0.12 -0.04 1.90 2.41 3bwsA1 ARG 280 HB3 0.27 0.05 0.38 -0.04 1.80 2.46 3bwsA1 ARG 280 HG2 0.21 -0.09 0.03 -0.04 1.67 1.77 3bwsA1 ARG 280 HG3 0.37 -0.01 0.15 -0.04 1.67 2.13 3bwsA1 ARG 280 HD2 0.29 0.04 0.05 -0.04 3.22 3.57 3bwsA1 ARG 280 HD3 0.23 -0.01 0.03 -0.04 3.22 3.43 3bwsA1 GLY 281 H 0.13 0.45 0.33 -0.55 8.43 8.79 3bwsA1 GLY 281 HA2 -0.03 -0.01 0.45 -0.51 4.01 3.92 3bwsA1 GLY 281 HA3 -0.03 0.02 0.51 -0.51 4.01 3.99 3bwsA1 LEU 282 H -0.05 0.24 0.30 -0.55 8.37 8.31 3bwsA1 LEU 282 HA -0.02 0.36 0.94 -0.75 4.35 4.88 3bwsA1 LEU 282 HB2 0.00 -0.04 -0.06 -0.04 1.64 1.50 3bwsA1 LEU 282 HB3 -0.05 -0.06 -0.06 -0.04 1.64 1.43 3bwsA1 LEU 282 HG 0.02 0.17 -0.36 -0.04 1.64 1.43 3bwsA1 LEU 282 HD13 0.04 -0.03 -0.30 -0.04 0.93 0.59 3bwsA1 LEU 282 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 3bwsA1 LEU 283 H -0.01 0.57 0.25 -0.55 8.37 8.64 3bwsA1 LEU 283 HA 0.02 0.11 0.60 -0.75 4.35 4.33 3bwsA1 LEU 283 HB2 0.06 0.15 -0.21 -0.04 1.64 1.60 3bwsA1 LEU 283 HB3 0.20 -0.09 -0.08 -0.04 1.64 1.64 3bwsA1 LEU 283 HG 0.12 0.13 -0.23 -0.04 1.64 1.62 3bwsA1 LEU 283 HD13 0.06 0.01 0.11 -0.04 0.93 1.07 3bwsA1 LEU 283 HD23 0.13 -0.03 -0.27 -0.04 0.89 0.68 3bwsA1 LEU 284 H -0.01 0.19 0.15 -0.55 8.37 8.15 3bwsA1 LEU 284 HA -0.25 0.15 0.87 -0.75 4.35 4.38 3bwsA1 LEU 284 HB2 -0.08 -0.04 0.03 -0.04 1.64 1.50 3bwsA1 LEU 284 HB3 -0.03 0.02 0.15 -0.04 1.64 1.74 3bwsA1 LEU 284 HG -0.08 0.10 -0.05 -0.04 1.64 1.57 3bwsA1 LEU 284 HD13 -0.16 0.08 -0.11 -0.04 0.93 0.70 3bwsA1 LEU 284 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 3bwsA1 SER 285 H -0.34 0.70 0.30 -0.55 8.46 8.58 3bwsA1 SER 285 HA 0.14 0.11 0.40 -0.75 4.49 4.38 3bwsA1 SER 285 HB2 0.07 -0.06 0.13 -0.04 3.95 4.04 3bwsA1 SER 285 HB3 -0.19 0.13 0.10 -0.04 3.93 3.92 3bwsA1 LYS 286 H 0.06 0.16 0.18 -0.55 8.42 8.27 3bwsA1 LYS 286 HA 0.02 0.17 0.50 -0.75 4.32 4.26 3bwsA1 ASP 287 H 0.01 0.03 -0.07 -0.55 8.40 7.83 3bwsA1 ASP 287 HA -0.00 0.19 0.48 -0.75 4.63 4.54 3bwsA1 ASP 287 HB2 -0.01 0.07 0.13 -0.04 2.71 2.87 3bwsA1 ASP 287 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 3bwsA1 GLY 288 H -0.03 0.31 -0.83 -0.55 8.43 7.33 3bwsA1 GLY 288 HA2 -0.05 0.09 0.22 -0.51 4.01 3.76 3bwsA1 GLY 288 HA3 -0.03 0.09 0.39 -0.51 4.01 3.95 3bwsA1 LYS 289 H -0.04 -0.09 -0.50 -0.55 8.42 7.23 3bwsA1 LYS 289 HA -0.04 0.21 0.35 -0.75 4.32 4.08 3bwsA1 GLU 290 H -0.14 -0.04 -0.07 -0.55 8.60 7.81 3bwsA1 GLU 290 HA -0.12 0.41 1.01 -0.75 4.29 4.83 3bwsA1 GLU 290 HB2 -0.24 -0.14 -0.01 -0.04 2.09 1.67 3bwsA1 GLU 290 HB3 -0.18 0.06 -0.07 -0.04 1.99 1.76 3bwsA1 GLU 290 HG2 -0.05 0.12 -0.17 -0.04 2.34 2.20 3bwsA1 GLU 290 HG3 -0.04 -0.15 -0.36 -0.04 2.34 1.75 3bwsA1 LEU 291 H -0.12 0.75 0.30 -0.55 8.37 8.75 3bwsA1 LEU 291 HA -0.39 0.13 0.95 -0.75 4.35 4.28 3bwsA1 LEU 291 HB2 -0.29 0.00 -0.11 -0.04 1.64 1.21 3bwsA1 LEU 291 HB3 -0.12 -0.01 0.06 -0.04 1.64 1.53 3bwsA1 LEU 291 HG -0.22 0.06 -0.40 -0.04 1.64 1.04 3bwsA1 LEU 291 HD13 -0.32 0.00 -0.22 -0.04 0.93 0.35 3bwsA1 LEU 291 HD23 -0.54 -0.01 -0.18 -0.04 0.89 0.12 3bwsA1 TYR 292 H -0.32 0.94 0.31 -0.55 8.29 8.67 3bwsA1 TYR 292 HA -0.06 0.32 0.85 -0.75 4.56 4.92 3bwsA1 TYR 292 HB2 -0.07 -0.05 0.06 -0.04 3.06 2.95 3bwsA1 TYR 292 HB3 -0.11 0.02 -0.09 -0.04 2.98 2.76 3bwsA1 TYR 292 HD2 -0.06 0.08 -0.19 -0.04 7.15 6.94 3bwsA1 TYR 292 HE2 -0.04 -0.03 -0.16 -0.04 6.85 6.58 3bwsA1 ILE 293 H 0.05 0.58 0.21 -0.55 8.25 8.55 3bwsA1 ILE 293 HA -0.01 0.26 0.90 -0.75 4.18 4.57 3bwsA1 ILE 293 HB -0.00 -0.08 0.08 -0.04 1.89 1.85 3bwsA1 ILE 293 HG12 -0.10 0.00 -0.29 -0.04 1.49 1.06 3bwsA1 ILE 293 HG13 -0.04 -0.01 -0.47 -0.04 1.21 0.65 3bwsA1 ILE 293 HG23 -0.02 0.03 -0.31 -0.04 0.93 0.59 3bwsA1 ILE 293 HD13 -0.06 -0.01 -0.15 -0.04 0.88 0.61 3bwsA1 ALA 294 H 0.01 0.71 0.04 -0.55 8.40 8.62 3bwsA1 ALA 294 HA -0.00 0.03 0.51 -0.75 4.34 4.12 3bwsA1 ALA 294 HB3 0.06 -0.06 -0.26 -0.04 1.41 1.11 3bwsA1 GLN 295 H -0.01 0.48 0.21 -0.55 8.47 8.60 3bwsA1 GLN 295 HA -0.01 0.16 0.61 -0.75 4.36 4.37 3bwsA1 GLN 295 HB2 -0.03 -0.20 0.26 -0.04 2.15 2.14 3bwsA1 GLN 295 HB3 -0.04 0.17 0.04 -0.04 2.02 2.15 3bwsA1 GLN 295 HG2 -0.02 0.11 -0.06 -0.04 2.40 2.39 3bwsA1 GLN 295 HG3 -0.01 0.03 0.04 -0.04 2.39 2.41 3bwsA1 GLN 295 HE21 -0.01 -0.09 -0.11 -0.04 6.97 6.72 3bwsA1 GLN 295 HE22 -0.01 0.58 -0.01 -0.04 7.69 8.21 3bwsA1 PHE 296 H 0.07 0.47 0.29 -0.55 8.34 8.62 3bwsA1 PHE 296 HA -0.01 0.10 0.37 -0.75 4.62 4.33 3bwsA1 PHE 296 HB2 -0.04 0.01 0.04 -0.04 3.15 3.12 3bwsA1 PHE 296 HB3 -0.43 -0.03 -0.02 -0.04 3.06 2.54 3bwsA1 PHE 296 HD2 0.08 0.04 -0.10 -0.04 7.28 7.25 3bwsA1 PHE 296 HE2 0.11 -0.03 0.00 -0.04 7.38 7.43 3bwsA1 PHE 296 HZ 0.03 -0.05 0.02 -0.04 7.32 7.27 3bwsA1 SER 297 H -0.06 0.31 0.00 -0.55 8.46 8.16 3bwsA1 SER 297 HA -0.07 0.01 0.02 -0.75 4.49 3.70 3bwsA1 SER 297 HB2 -0.03 0.04 -0.03 -0.04 3.95 3.89 3bwsA1 SER 297 HB3 0.00 0.26 -0.09 -0.04 3.93 4.06 3bwsA1 ALA 298 H -0.04 0.53 0.03 -0.55 8.40 8.37 3bwsA1 ALA 298 HA -0.04 0.09 0.49 -0.75 4.34 4.12 3bwsA1 ALA 298 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 3bwsA1 SER 299 H -0.06 0.36 -0.02 -0.55 8.46 8.20 3bwsA1 SER 299 HA -0.09 0.15 0.32 -0.75 4.49 4.11 3bwsA1 SER 299 HB2 -0.05 0.03 0.14 -0.04 3.95 4.03 3bwsA1 SER 299 HB3 -0.04 0.21 -0.19 -0.04 3.93 3.86 3bwsA1 ASN 300 H -0.09 0.23 0.12 -0.55 8.53 8.24 3bwsA1 ASN 300 HA -0.08 0.18 0.51 -0.75 4.76 4.61 3bwsA1 ASN 300 HB2 -0.07 -0.02 0.11 -0.04 2.88 2.86 3bwsA1 ASN 300 HB3 -0.04 -0.00 0.13 -0.04 2.79 2.84 3bwsA1 ASN 300 HD21 -0.17 0.33 0.27 -0.04 7.03 7.42 3bwsA1 ASN 300 HD22 -0.11 -0.08 0.13 -0.04 7.74 7.63 3bwsA1 GLN 301 H -0.04 -0.08 -0.57 -0.55 8.47 7.24 3bwsA1 GLN 301 HA -0.01 0.19 0.68 -0.75 4.36 4.47 3bwsA1 GLN 301 HB2 -0.02 -0.03 -0.03 -0.04 2.15 2.03 3bwsA1 GLN 301 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 3bwsA1 GLN 301 HG2 -0.02 -0.00 -0.02 -0.04 2.40 2.32 3bwsA1 GLN 301 HG3 -0.01 0.06 -0.06 -0.04 2.39 2.33 3bwsA1 GLN 301 HE21 -0.04 0.04 -0.05 -0.04 6.97 6.88 3bwsA1 GLN 301 HE22 -0.03 0.08 -0.17 -0.04 7.69 7.53 3bwsA1 GLU 302 H -0.02 0.27 -0.12 -0.55 8.60 8.19 3bwsA1 GLU 302 HA 0.01 0.20 0.74 -0.75 4.29 4.48 3bwsA1 GLU 302 HB2 -0.01 -0.14 0.13 -0.04 2.09 2.03 3bwsA1 GLU 302 HB3 -0.01 0.06 -0.00 -0.04 1.99 2.00 3bwsA1 GLU 302 HG2 -0.02 -0.10 -0.03 -0.04 2.34 2.15 3bwsA1 GLU 302 HG3 -0.02 0.09 0.06 -0.04 2.34 2.42 3bwsA1 SER 303 H 0.01 0.08 0.14 -0.55 8.46 8.15 3bwsA1 SER 303 HA 0.06 0.19 0.57 -0.75 4.49 4.56 3bwsA1 SER 303 HB2 0.05 0.04 0.09 -0.04 3.95 4.09 3bwsA1 SER 303 HB3 0.04 0.01 0.08 -0.04 3.93 4.02 3bwsA1 GLY 304 H -0.01 -0.04 -0.06 -0.55 8.43 7.77 3bwsA1 GLY 304 HA2 -0.07 0.43 0.85 -0.51 4.01 4.70 3bwsA1 GLY 304 HA3 -0.05 -0.03 0.32 -0.51 4.01 3.74 3bwsA1 GLY 305 H -0.05 0.19 0.15 -0.55 8.43 8.17 3bwsA1 GLY 305 HA2 -0.03 0.02 0.32 -0.51 4.01 3.82 3bwsA1 GLY 305 HA3 -0.03 0.04 0.50 -0.51 4.01 4.01 3bwsA1 GLY 306 H -0.07 0.48 -0.16 -0.55 8.43 8.14 3bwsA1 GLY 306 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 3bwsA1 GLY 306 HA3 -0.06 0.35 -0.00 -0.51 4.01 3.78 3bwsA1 ARG 307 H -0.02 0.14 0.12 -0.55 8.46 8.15 3bwsA1 ARG 307 HA 0.01 0.24 0.56 -0.75 4.34 4.40 3bwsA1 ARG 307 HB2 -0.00 -0.10 -0.14 -0.04 1.90 1.62 3bwsA1 ARG 307 HB3 0.01 0.15 -0.05 -0.04 1.80 1.87 3bwsA1 ARG 307 HG2 0.01 0.17 -0.50 -0.04 1.67 1.30 3bwsA1 ARG 307 HG3 -0.01 -0.05 -0.56 -0.04 1.67 1.01 3bwsA1 ARG 307 HD2 0.00 -0.09 -0.20 -0.04 3.22 2.89 3bwsA1 ARG 307 HD3 0.01 0.02 -0.45 -0.04 3.22 2.76 3bwsA1 LEU 308 H -0.00 0.58 0.14 -0.55 8.37 8.54 3bwsA1 LEU 308 HA -0.08 0.19 0.85 -0.75 4.35 4.55 3bwsA1 LEU 308 HB2 -0.41 -0.00 -0.04 -0.04 1.64 1.16 3bwsA1 LEU 308 HB3 -0.30 -0.09 0.03 -0.04 1.64 1.25 3bwsA1 LEU 308 HG -0.19 0.10 -0.29 -0.04 1.64 1.22 3bwsA1 LEU 308 HD13 -0.22 0.01 -0.28 -0.04 0.93 0.41 3bwsA1 LEU 308 HD23 -0.89 -0.03 -0.22 -0.04 0.89 -0.29 3bwsA1 GLY 309 H -0.02 0.71 0.28 -0.55 8.43 8.86 3bwsA1 GLY 309 HA2 0.01 0.13 0.73 -0.51 4.01 4.36 3bwsA1 GLY 309 HA3 0.02 0.08 0.35 -0.51 4.01 3.95 3bwsA1 ILE 310 H 0.04 0.82 0.35 -0.55 8.25 8.91 3bwsA1 ILE 310 HA 0.14 0.18 0.92 -0.75 4.18 4.67 3bwsA1 ILE 310 HB 0.04 -0.09 0.14 -0.04 1.89 1.94 3bwsA1 ILE 310 HG12 0.11 0.05 -0.31 -0.04 1.49 1.29 3bwsA1 ILE 310 HG13 0.02 0.07 -0.32 -0.04 1.21 0.94 3bwsA1 ILE 310 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 3bwsA1 ILE 310 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 3bwsA1 TYR 311 H 0.07 0.63 0.21 -0.55 8.29 8.66 3bwsA1 TYR 311 HA -0.05 0.16 0.90 -0.75 4.56 4.82 3bwsA1 TYR 311 HB2 -0.07 0.02 -0.08 -0.04 3.06 2.89 3bwsA1 TYR 311 HB3 -0.13 -0.03 0.15 -0.04 2.98 2.93 3bwsA1 TYR 311 HD2 -0.09 -0.06 -0.26 -0.04 7.15 6.71 3bwsA1 TYR 311 HE2 -0.05 0.01 -0.19 -0.04 6.85 6.58 3bwsA1 SER 312 H -0.39 0.69 0.29 -0.55 8.46 8.51 3bwsA1 SER 312 HA -0.12 0.23 0.62 -0.75 4.49 4.48 3bwsA1 SER 312 HB2 -0.12 0.02 0.06 -0.04 3.95 3.87 3bwsA1 SER 312 HB3 -0.23 0.02 0.12 -0.04 3.93 3.80 3bwsA1 ASP 314 HA -0.02 0.01 0.32 -0.75 4.63 4.19 3bwsA1 ASP 314 HB2 -0.04 -0.06 0.06 -0.04 2.71 2.62 3bwsA1 ASP 314 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 3bwsA1 LYS 315 H -0.11 0.09 -0.56 -0.55 8.42 7.29 3bwsA1 LYS 315 HA -0.06 0.13 0.50 -0.75 4.32 4.13 3bwsA1 LYS 315 HB2 -0.14 -0.03 -0.01 -0.04 1.87 1.65 3bwsA1 LYS 315 HB3 -0.10 0.02 0.04 -0.04 1.79 1.71 3bwsA1 LYS 315 HG2 -0.05 0.02 -0.05 -0.04 1.46 1.34 3bwsA1 LYS 315 HG3 -0.06 -0.04 -0.06 -0.04 1.46 1.25 3bwsA1 LYS 315 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.55 3bwsA1 LYS 315 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.58 3bwsA1 LYS 315 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 3bwsA1 LYS 315 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.86 3bwsA1 GLU 316 H -0.16 0.24 0.10 -0.55 8.60 8.23 3bwsA1 GLU 316 HA -0.17 0.05 0.28 -0.75 4.29 3.70 3bwsA1 GLU 316 HB2 -0.01 0.11 -0.01 -0.04 2.09 2.14 3bwsA1 GLU 316 HB3 0.09 -0.07 0.17 -0.04 1.99 2.14 3bwsA1 GLU 316 HG2 0.01 0.10 -0.18 -0.04 2.34 2.22 3bwsA1 GLU 316 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.24 3bwsA1 LYS 317 H -0.66 0.24 -0.08 -0.55 8.42 7.37 3bwsA1 LYS 317 HA -0.19 0.08 0.53 -0.75 4.32 3.99 3bwsA1 LYS 317 HB2 -0.09 0.02 0.06 -0.04 1.87 1.81 3bwsA1 LYS 317 HB3 -0.11 0.17 -0.18 -0.04 1.79 1.63 3bwsA1 LYS 317 HG2 -0.17 -0.08 -0.23 -0.04 1.46 0.94 3bwsA1 LYS 317 HG3 -0.15 -0.04 -0.45 -0.04 1.46 0.78 3bwsA1 LYS 317 HD2 -0.06 0.05 -0.08 -0.04 1.69 1.56 3bwsA1 LYS 317 HD3 -0.06 0.04 -0.07 -0.04 1.68 1.55 3bwsA1 LYS 317 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.80 3bwsA1 LYS 317 HE3 -0.07 -0.03 -0.07 -0.04 2.99 2.78 3bwsA1 LEU 318 H -0.02 0.20 0.12 -0.55 8.37 8.12 3bwsA1 LEU 318 HA 0.00 0.10 0.71 -0.75 4.35 4.41 3bwsA1 LEU 318 HB2 0.10 0.01 0.14 -0.04 1.64 1.85 3bwsA1 LEU 318 HB3 0.02 0.01 0.14 -0.04 1.64 1.77 3bwsA1 LEU 318 HG 0.03 0.04 -0.07 -0.04 1.64 1.60 3bwsA1 LEU 318 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.85 3bwsA1 LEU 318 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 3bwsA1 ILE 319 H -0.05 0.62 0.48 -0.55 8.25 8.75 3bwsA1 ILE 319 HA -0.05 0.17 0.83 -0.75 4.18 4.38 3bwsA1 ILE 319 HB -0.04 -0.02 0.07 -0.04 1.89 1.86 3bwsA1 ILE 319 HG12 -0.05 0.02 -0.03 -0.04 1.49 1.39 3bwsA1 ILE 319 HG13 -0.01 0.03 -0.09 -0.04 1.21 1.10 3bwsA1 ILE 319 HG23 -0.10 0.01 -0.06 -0.04 0.93 0.74 3bwsA1 ILE 319 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.71 3bwsA1 ASP 320 H -0.00 0.33 0.26 -0.55 8.40 8.45 3bwsA1 ASP 320 HA -0.00 0.13 0.57 -0.75 4.63 4.58 3bwsA1 ASP 320 HB2 0.00 -0.01 -0.32 -0.04 2.71 2.34 3bwsA1 ASP 320 HB3 0.01 -0.05 -0.10 -0.04 2.70 2.52 3bwsA1 THR 321 H 0.00 0.30 0.14 -0.55 8.28 8.18 3bwsA1 THR 321 HA 0.00 0.23 0.63 -0.75 4.39 4.50 3bwsA1 THR 321 HB 0.00 0.03 -0.12 -0.04 4.32 4.19 3bwsA1 THR 321 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 3bwsA1 ILE 322 H -0.01 0.66 0.19 -0.55 8.25 8.55 3bwsA1 ILE 322 HA 0.04 0.26 1.01 -0.75 4.18 4.74 3bwsA1 ILE 322 HB 0.11 -0.05 -0.04 -0.04 1.89 1.87 3bwsA1 ILE 322 HG12 -0.05 0.08 -0.12 -0.04 1.49 1.36 3bwsA1 ILE 322 HG13 -0.01 -0.05 -0.24 -0.04 1.21 0.86 3bwsA1 ILE 322 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 3bwsA1 ILE 322 HD13 0.00 -0.03 -0.26 -0.04 0.88 0.56 3bwsA1 GLY 323 H 0.11 0.10 0.11 -0.55 8.43 8.20 3bwsA1 GLY 323 HA2 0.03 -0.08 0.34 -0.51 4.01 3.79 3bwsA1 GLY 323 HA3 0.26 0.09 0.49 -0.51 4.01 4.35 3bwsA1 PRO 324 HA -0.00 0.12 0.56 -0.51 4.44 4.60 3bwsA1 PRO 324 HB2 -0.02 0.15 -0.01 -0.04 2.28 2.36 3bwsA1 PRO 324 HB3 -0.03 -0.03 0.08 -0.04 2.02 2.00 3bwsA1 PRO 324 HG2 -0.03 0.07 -0.08 -0.04 2.03 1.95 3bwsA1 PRO 324 HG3 -0.05 0.01 -0.00 -0.04 2.03 1.95 3bwsA1 PRO 324 HD2 -0.04 0.05 0.14 -0.04 3.68 3.79 3bwsA1 PRO 324 HD3 -0.07 0.04 0.12 -0.04 3.65 3.71 3bwsA1 PRO 325 HA -0.02 0.34 0.32 -0.51 4.44 4.57 3bwsA1 PRO 325 HB2 -0.03 -0.11 -0.01 -0.04 2.28 2.09 3bwsA1 PRO 325 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 3bwsA1 PRO 325 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 3bwsA1 PRO 325 HG3 -0.02 0.01 0.06 -0.04 2.03 2.05 3bwsA1 PRO 325 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 3bwsA1 PRO 325 HD3 -0.01 0.15 0.15 -0.04 3.65 3.89 3bwsA1 GLY 326 H -0.05 0.60 0.21 -0.55 8.43 8.64 3bwsA1 GLY 326 HA2 -0.08 -0.02 0.32 -0.51 4.01 3.72 3bwsA1 GLY 326 HA3 -0.08 0.04 0.44 -0.51 4.01 3.91 3bwsA1 ASN 327 H -0.17 0.14 0.05 -0.55 8.53 7.99 3bwsA1 ASN 327 HA -0.40 0.55 1.07 -0.75 4.76 5.22 3bwsA1 ASN 327 HB2 -0.47 -0.02 0.34 -0.04 2.88 2.69 3bwsA1 ASN 327 HB3 -1.54 0.03 0.25 -0.04 2.79 1.48 3bwsA1 ASN 327 HD21 -0.14 0.18 0.32 -0.04 7.03 7.35 3bwsA1 ASN 327 HD22 -0.36 0.62 0.36 -0.04 7.74 8.32 3bwsA1 LYS 328 H -0.11 0.37 -0.15 -0.55 8.42 7.97 3bwsA1 LYS 328 HA -0.01 0.11 0.42 -0.75 4.32 4.07 3bwsA1 LYS 328 HB2 0.01 -0.11 -0.28 -0.04 1.87 1.45 3bwsA1 LYS 328 HB3 0.02 -0.07 -0.17 -0.04 1.79 1.53 3bwsA1 LYS 328 HG2 -0.03 0.13 -0.41 -0.04 1.46 1.11 3bwsA1 LYS 328 HG3 -0.00 -0.08 -0.60 -0.04 1.46 0.74 3bwsA1 LYS 328 HD2 0.09 -0.07 -0.25 -0.04 1.69 1.42 3bwsA1 LYS 328 HD3 0.01 -0.05 -0.27 -0.04 1.68 1.32 3bwsA1 LYS 328 HE2 -0.01 0.00 -0.25 -0.04 2.99 2.69 3bwsA1 LYS 328 HE3 0.05 -0.03 -0.15 -0.04 2.99 2.82 3bwsA1 ARG 329 H 0.09 0.47 0.30 -0.55 8.46 8.76 3bwsA1 ARG 329 HA 0.35 0.15 0.91 -0.75 4.34 4.99 3bwsA1 ARG 329 HB2 0.17 0.14 0.05 -0.04 1.90 2.22 3bwsA1 ARG 329 HB3 0.18 -0.06 0.29 -0.04 1.80 2.17 3bwsA1 ARG 329 HG2 0.45 -0.02 0.04 -0.04 1.67 2.11 3bwsA1 ARG 329 HG3 0.27 0.03 0.04 -0.04 1.67 1.98 3bwsA1 ARG 329 HD2 0.19 0.09 -0.11 -0.04 3.22 3.34 3bwsA1 ARG 329 HD3 0.29 -0.09 -0.28 -0.04 3.22 3.10 3bwsA1 HIS 330 H 0.20 0.19 0.36 -0.55 8.41 8.62 3bwsA1 HIS 330 HA 0.09 0.12 1.01 -0.75 4.63 5.11 3bwsA1 HIS 330 HB2 0.08 0.24 0.11 -0.04 3.26 3.65 3bwsA1 HIS 330 HB3 0.08 -0.06 0.12 -0.04 3.20 3.29 3bwsA1 HIS 330 HD2 0.08 0.06 0.08 -0.04 6.97 7.15 3bwsA1 HIS 330 HE1 0.07 0.01 0.14 -0.04 7.75 7.93 3bwsA1 ILE 331 H -0.26 0.24 0.24 -0.55 8.25 7.92 3bwsA1 ILE 331 HA 0.08 0.36 1.09 -0.75 4.18 4.95 3bwsA1 ILE 331 HB -0.01 0.02 -0.18 -0.04 1.89 1.68 3bwsA1 ILE 331 HG12 -0.01 0.04 -0.35 -0.04 1.49 1.12 3bwsA1 ILE 331 HG13 -0.01 -0.12 -0.51 -0.04 1.21 0.53 3bwsA1 ILE 331 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.65 3bwsA1 ILE 331 HD13 0.01 -0.05 -0.54 -0.04 0.88 0.26 3bwsA1 VAL 332 H 0.15 0.56 0.31 -0.55 8.24 8.70 3bwsA1 VAL 332 HA 0.09 0.18 0.84 -0.75 4.13 4.49 3bwsA1 VAL 332 HB 0.14 0.02 0.20 -0.04 2.12 2.45 3bwsA1 VAL 332 HG13 0.20 -0.01 -0.11 -0.04 0.97 1.02 3bwsA1 VAL 332 HG23 0.22 -0.01 -0.19 -0.04 0.95 0.93 3bwsA1 SER 333 H 0.10 0.13 0.21 -0.55 8.46 8.35 3bwsA1 SER 333 HA 0.04 0.08 0.87 -0.75 4.49 4.73 3bwsA1 SER 333 HB2 0.05 0.18 0.12 -0.04 3.95 4.26 3bwsA1 SER 333 HB3 0.06 -0.05 0.15 -0.04 3.93 4.05 3bwsA1 GLY 334 H -0.02 0.80 0.34 -0.55 8.43 9.01 3bwsA1 GLY 334 HA2 0.31 0.09 0.54 -0.51 4.01 4.44 3bwsA1 GLY 334 HA3 -0.05 -0.07 0.29 -0.51 4.01 3.66 3bwsA1 ASN 335 H 0.13 0.12 0.11 -0.55 8.53 8.34 3bwsA1 ASN 335 HA 0.05 0.19 0.62 -0.75 4.76 4.87 3bwsA1 ASN 335 HB2 0.06 0.10 0.15 -0.04 2.88 3.14 3bwsA1 ASN 335 HB3 0.05 -0.03 0.03 -0.04 2.79 2.80 3bwsA1 ASN 335 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 3bwsA1 ASN 335 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 3bwsA1 THR 336 H 0.01 0.03 -0.20 -0.55 8.28 7.57 3bwsA1 THR 336 HA 0.01 0.26 0.83 -0.75 4.39 4.73 3bwsA1 THR 336 HB -0.01 -0.13 0.09 -0.04 4.32 4.24 3bwsA1 THR 336 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 3bwsA1 GLU 337 H -0.00 0.15 0.13 -0.55 8.60 8.34 3bwsA1 GLU 337 HA 0.01 0.15 0.17 -0.75 4.29 3.86 3bwsA1 GLU 337 HB2 0.00 -0.03 0.17 -0.04 2.09 2.19 3bwsA1 GLU 337 HB3 0.00 0.01 -0.03 -0.04 1.99 1.93 3bwsA1 GLU 337 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 3bwsA1 GLU 337 HG3 0.01 0.03 0.07 -0.04 2.34 2.40 3bwsA1 ASN 338 H -0.02 0.08 -0.07 -0.55 8.53 7.97 3bwsA1 ASN 338 HA -0.02 0.14 0.51 -0.75 4.76 4.63 3bwsA1 ASN 338 HB2 -0.01 0.02 0.09 -0.04 2.88 2.93 3bwsA1 ASN 338 HB3 -0.03 0.08 0.07 -0.04 2.79 2.87 3bwsA1 ASN 338 HD21 -0.02 -0.16 0.06 -0.04 7.03 6.87 3bwsA1 ASN 338 HD22 -0.02 0.15 0.05 -0.04 7.74 7.88 3bwsA1 LYS 339 H -0.05 0.37 -0.48 -0.55 8.42 7.70 3bwsA1 LYS 339 HA -0.12 0.37 0.80 -0.75 4.32 4.61 3bwsA1 LYS 339 HB2 -0.10 -0.06 -0.07 -0.04 1.87 1.59 3bwsA1 LYS 339 HB3 -0.11 -0.04 0.09 -0.04 1.79 1.69 3bwsA1 LYS 339 HG2 -0.56 -0.05 -0.27 -0.04 1.46 0.53 3bwsA1 LYS 339 HG3 -0.33 0.12 -0.05 -0.04 1.46 1.15 3bwsA1 LYS 339 HD2 -0.09 -0.15 -0.02 -0.04 1.69 1.39 3bwsA1 LYS 339 HD3 -0.29 0.04 -0.07 -0.04 1.68 1.32 3bwsA1 LYS 339 HE2 -0.12 0.04 -0.09 -0.04 2.99 2.78 3bwsA1 LYS 339 HE3 -0.07 -0.09 -0.07 -0.04 2.99 2.72 3bwsA1 ILE 340 H -0.13 0.42 0.33 -0.55 8.25 8.32 3bwsA1 ILE 340 HA -0.10 0.15 0.88 -0.75 4.18 4.35 3bwsA1 ILE 340 HB -0.05 0.16 0.04 -0.04 1.89 1.99 3bwsA1 ILE 340 HG12 -0.19 -0.05 -0.07 -0.04 1.49 1.14 3bwsA1 ILE 340 HG13 -0.04 -0.05 -0.19 -0.04 1.21 0.89 3bwsA1 ILE 340 HG23 -0.13 -0.02 -0.21 -0.04 0.93 0.54 3bwsA1 ILE 340 HD13 -0.43 0.01 -0.20 -0.04 0.88 0.21 3bwsA1 TYR 341 H 0.12 0.62 0.25 -0.55 8.29 8.73 3bwsA1 TYR 341 HA 0.08 0.38 1.04 -0.75 4.56 5.31 3bwsA1 TYR 341 HB2 0.06 -0.03 -0.01 -0.04 3.06 3.03 3bwsA1 TYR 341 HB3 0.05 0.02 -0.13 -0.04 2.98 2.88 3bwsA1 TYR 341 HD2 0.03 0.09 -0.24 -0.04 7.15 6.99 3bwsA1 TYR 341 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.70 3bwsA1 VAL 342 H 0.23 0.48 0.29 -0.55 8.24 8.69 3bwsA1 VAL 342 HA 0.13 0.43 1.10 -0.75 4.13 5.04 3bwsA1 VAL 342 HB 0.31 -0.07 0.00 -0.04 2.12 2.31 3bwsA1 VAL 342 HG13 0.08 0.03 -0.25 -0.04 0.97 0.79 3bwsA1 VAL 342 HG23 -0.04 -0.02 -0.34 -0.04 0.95 0.50 3bwsA1 SER 343 H 0.13 0.44 0.32 -0.55 8.46 8.81 3bwsA1 SER 343 HA 0.05 0.16 1.00 -0.75 4.49 4.94 3bwsA1 SER 343 HB2 0.04 0.23 -0.03 -0.04 3.95 4.15 3bwsA1 SER 343 HB3 0.06 -0.05 -0.02 -0.04 3.93 3.88 3bwsA1 ASP 344 H -0.00 0.65 0.29 -0.55 8.40 8.79 3bwsA1 ASP 344 HA -0.04 0.31 0.71 -0.75 4.63 4.86 3bwsA1 ASP 344 HB2 0.00 -0.02 -0.22 -0.04 2.71 2.44 3bwsA1 ASP 344 HB3 -0.03 -0.05 -0.05 -0.04 2.70 2.53 3bwsA1 CYS 346 HA -0.09 0.01 0.36 -0.75 4.58 4.10 3bwsA1 CYS 346 HB2 -0.07 0.01 0.05 -0.04 2.97 2.91 3bwsA1 CYS 346 HB3 -0.12 -0.10 0.12 -0.04 2.97 2.83 3bwsA1 CYS 347 H -0.08 0.41 0.54 -0.55 8.50 8.82 3bwsA1 CYS 347 HA -0.07 0.19 0.78 -0.75 4.58 4.72 3bwsA1 CYS 347 HB2 -0.06 0.01 -0.07 -0.04 2.97 2.81 3bwsA1 CYS 347 HB3 -0.05 -0.01 0.05 -0.04 2.97 2.92 3bwsA1 SER 348 H -0.09 0.11 0.16 -0.55 8.46 8.09 3bwsA1 SER 348 HA -0.13 0.10 0.26 -0.75 4.49 3.97 3bwsA1 SER 348 HB2 -0.10 0.12 -0.19 -0.04 3.95 3.74 3bwsA1 SER 348 HB3 -0.14 0.14 -0.14 -0.04 3.93 3.75 3bwsA1 LYS 349 H -0.08 0.29 0.01 -0.55 8.42 8.09 3bwsA1 LYS 349 HA -0.09 0.23 0.99 -0.75 4.32 4.71 3bwsA1 LYS 349 HB2 -0.05 -0.04 -0.16 -0.04 1.87 1.59 3bwsA1 LYS 349 HB3 -0.06 0.19 -0.38 -0.04 1.79 1.50 3bwsA1 LYS 349 HG2 -0.05 -0.04 -0.16 -0.04 1.46 1.16 3bwsA1 LYS 349 HG3 -0.03 -0.07 -0.38 -0.04 1.46 0.94 3bwsA1 LYS 349 HD2 -0.05 -0.04 -0.16 -0.04 1.69 1.41 3bwsA1 LYS 349 HD3 -0.05 0.12 -0.13 -0.04 1.68 1.57 3bwsA1 LYS 349 HE2 -0.04 -0.04 -0.17 -0.04 2.99 2.70 3bwsA1 LYS 349 HE3 -0.04 -0.04 -0.17 -0.04 2.99 2.70 3bwsA1 ILE 350 H -0.04 0.65 0.27 -0.55 8.25 8.58 3bwsA1 ILE 350 HA 0.03 0.24 0.95 -0.75 4.18 4.65 3bwsA1 ILE 350 HB 0.01 -0.04 0.04 -0.04 1.89 1.87 3bwsA1 ILE 350 HG12 -0.07 0.01 -0.25 -0.04 1.49 1.14 3bwsA1 ILE 350 HG13 -0.06 -0.03 -0.20 -0.04 1.21 0.88 3bwsA1 ILE 350 HG23 0.10 -0.00 -0.24 -0.04 0.93 0.75 3bwsA1 ILE 350 HD13 -0.01 0.02 -0.16 -0.04 0.88 0.69 3bwsA1 GLU 351 H 0.09 0.79 0.33 -0.55 8.60 9.26 3bwsA1 GLU 351 HA -0.05 0.21 1.01 -0.75 4.29 4.71 3bwsA1 GLU 351 HB2 0.14 0.00 0.07 -0.04 2.09 2.26 3bwsA1 GLU 351 HB3 -0.34 -0.05 -0.09 -0.04 1.99 1.48 3bwsA1 GLU 351 HG2 -0.09 0.01 -0.10 -0.04 2.34 2.12 3bwsA1 GLU 351 HG3 -0.01 -0.00 -0.23 -0.04 2.34 2.05 3bwsA1 VAL 352 H -0.09 0.85 0.38 -0.55 8.24 8.83 3bwsA1 VAL 352 HA -0.08 0.27 1.03 -0.75 4.13 4.59 3bwsA1 VAL 352 HB -0.06 -0.10 0.21 -0.04 2.12 2.13 3bwsA1 VAL 352 HG13 -0.21 -0.00 -0.10 -0.04 0.97 0.62 3bwsA1 VAL 352 HG23 0.16 0.03 -0.15 -0.04 0.95 0.95 3bwsA1 TYR 353 H 0.08 0.68 0.27 -0.55 8.29 8.76 3bwsA1 TYR 353 HA -0.08 0.13 0.82 -0.75 4.56 4.67 3bwsA1 TYR 353 HB2 -0.15 -0.01 0.03 -0.04 3.06 2.90 3bwsA1 TYR 353 HB3 -0.14 0.00 -0.21 -0.04 2.98 2.59 3bwsA1 TYR 353 HD2 -0.07 0.06 -0.30 -0.04 7.15 6.80 3bwsA1 TYR 353 HE2 -0.03 -0.01 -0.32 -0.04 6.85 6.45 3bwsA1 ASP 354 H -0.01 0.76 0.32 -0.55 8.40 8.93 3bwsA1 ASP 354 HA -0.04 0.26 0.92 -0.75 4.63 5.03 3bwsA1 ASP 354 HB2 -0.04 0.07 0.04 -0.04 2.71 2.74 3bwsA1 ASP 354 HB3 -0.02 0.01 0.12 -0.04 2.70 2.77 3bwsA1 LEU 355 H -0.05 0.63 0.19 -0.55 8.37 8.59 3bwsA1 LEU 355 HA -0.07 0.09 0.36 -0.75 4.35 3.98 3bwsA1 LEU 355 HB2 -0.05 -0.03 0.12 -0.04 1.64 1.64 3bwsA1 LEU 355 HB3 -0.05 0.01 -0.04 -0.04 1.64 1.51 3bwsA1 LEU 355 HG -0.17 0.08 -0.12 -0.04 1.64 1.39 3bwsA1 LEU 355 HD13 -0.14 0.00 -0.12 -0.04 0.93 0.63 3bwsA1 LEU 355 HD23 -0.56 -0.00 -0.14 -0.04 0.89 0.15 3bwsA1 LYS 356 H -0.02 0.07 0.01 -0.55 8.42 7.93 3bwsA1 LYS 356 HA -0.00 0.10 0.43 -0.75 4.32 4.10 3bwsA1 LYS 356 HB2 -0.01 -0.08 0.07 -0.04 1.87 1.82 3bwsA1 LYS 356 HB3 -0.01 0.07 -0.03 -0.04 1.79 1.78 3bwsA1 LYS 356 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.41 3bwsA1 LYS 356 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 3bwsA1 LYS 356 HD2 -0.00 0.04 0.01 -0.04 1.69 1.69 3bwsA1 LYS 356 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 3bwsA1 LYS 356 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 3bwsA1 LYS 356 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 3bwsA1 GLU 357 H -0.01 -0.02 -0.33 -0.55 8.60 7.70 3bwsA1 GLU 357 HA -0.01 0.11 0.38 -0.75 4.29 4.02 3bwsA1 GLU 357 HB2 -0.01 -0.00 -0.04 -0.04 2.09 2.00 3bwsA1 GLU 357 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 3bwsA1 GLU 357 HG2 -0.01 -0.12 -0.04 -0.04 2.34 2.13 3bwsA1 GLU 357 HG3 -0.02 0.03 -0.03 -0.04 2.34 2.28 3bwsA1 LYS 358 H 0.00 0.14 -0.48 -0.55 8.42 7.53 3bwsA1 LYS 358 HA 0.02 -0.01 0.28 -0.75 4.32 3.85 3bwsA1 LYS 359 H 0.04 0.34 0.00 -0.55 8.42 8.25 3bwsA1 LYS 359 HA 0.10 -0.03 0.19 -0.75 4.32 3.82 3bwsA1 VAL 360 H -0.16 0.17 0.13 -0.55 8.24 7.83 3bwsA1 VAL 360 HA -0.51 0.12 0.60 -0.75 4.13 3.59 3bwsA1 VAL 360 HB -0.22 0.02 0.10 -0.04 2.12 1.98 3bwsA1 VAL 360 HG13 -0.26 -0.01 -0.20 -0.04 0.97 0.46 3bwsA1 VAL 360 HG23 -0.72 -0.01 -0.04 -0.04 0.95 0.14 3bwsA1 GLN 361 H -0.17 0.70 0.44 -0.55 8.47 8.90 3bwsA1 GLN 361 HA -0.07 0.16 0.87 -0.75 4.36 4.56 3bwsA1 GLN 361 HB2 -0.05 -0.02 0.09 -0.04 2.15 2.14 3bwsA1 GLN 361 HB3 -0.06 -0.09 0.02 -0.04 2.02 1.85 3bwsA1 GLN 361 HG2 -0.09 0.15 -0.05 -0.04 2.40 2.38 3bwsA1 GLN 361 HG3 -0.05 0.03 -0.24 -0.04 2.39 2.09 3bwsA1 GLN 361 HE21 -0.05 -0.06 -0.10 -0.04 6.97 6.73 3bwsA1 GLN 361 HE22 -0.04 0.05 -0.12 -0.04 7.69 7.54 3bwsA1 LYS 362 H -0.12 0.24 0.14 -0.55 8.42 8.12 3bwsA1 LYS 362 HA -0.05 0.10 0.55 -0.75 4.32 4.16 3bwsA1 LYS 362 HB2 -0.03 0.04 -0.35 -0.04 1.87 1.49 3bwsA1 LYS 362 HB3 -0.01 -0.07 -0.06 -0.04 1.79 1.60 3bwsA1 LYS 362 HG2 -0.01 0.09 -0.09 -0.04 1.46 1.42 3bwsA1 LYS 362 HG3 -0.01 0.01 0.10 -0.04 1.46 1.51 3bwsA1 LYS 362 HD2 0.02 -0.09 -0.04 -0.04 1.69 1.54 3bwsA1 LYS 362 HD3 0.03 0.09 -0.03 -0.04 1.68 1.73 3bwsA1 LYS 362 HE2 0.01 -0.02 0.04 -0.04 2.99 2.97 3bwsA1 LYS 362 HE3 0.01 -0.08 0.02 -0.04 2.99 2.90 3bwsA1 SER 363 H -0.04 0.21 0.14 -0.55 8.46 8.22 3bwsA1 SER 363 HA -0.04 0.26 0.94 -0.75 4.49 4.89 3bwsA1 SER 363 HB2 -0.04 -0.01 0.08 -0.04 3.95 3.95 3bwsA1 SER 363 HB3 -0.04 0.06 -0.07 -0.04 3.93 3.83 3bwsA1 ILE 364 H -0.00 0.77 0.26 -0.55 8.25 8.73 3bwsA1 ILE 364 HA -0.00 0.21 0.86 -0.75 4.18 4.49 3bwsA1 ILE 364 HB -0.00 -0.12 0.06 -0.04 1.89 1.78 3bwsA1 ILE 364 HG12 0.04 0.33 -0.09 -0.04 1.49 1.73 3bwsA1 ILE 364 HG13 0.05 -0.07 -0.19 -0.04 1.21 0.95 3bwsA1 ILE 364 HG23 0.01 0.03 -0.19 -0.04 0.93 0.74 3bwsA1 ILE 364 HD13 0.10 -0.05 -0.21 -0.04 0.88 0.68 3bwsA1 PRO 365 HA -0.08 0.22 0.66 -0.51 4.44 4.74 3bwsA1 PRO 365 HB2 -0.04 0.00 0.04 -0.04 2.28 2.24 3bwsA1 PRO 365 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 3bwsA1 PRO 365 HG2 -0.00 -0.02 0.12 -0.04 2.03 2.09 3bwsA1 PRO 365 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 3bwsA1 PRO 365 HD2 0.00 0.01 0.26 -0.04 3.68 3.91 3bwsA1 PRO 365 HD3 -0.01 0.30 0.32 -0.04 3.65 4.23 3bwsA1 VAL 366 H -0.18 0.75 0.27 -0.55 8.24 8.53 3bwsA1 VAL 366 HA -0.67 0.08 0.54 -0.75 4.13 3.33 3bwsA1 VAL 366 HB -1.00 -0.21 0.03 -0.04 2.12 0.91 3bwsA1 VAL 366 HG13 -0.27 0.00 -0.30 -0.04 0.97 0.36 3bwsA1 VAL 366 HG23 -0.22 0.07 -0.32 -0.04 0.95 0.44 3bwsA1 PHE 367 H -0.73 0.06 -0.02 -0.55 8.34 7.10 3bwsA1 PHE 367 HA -0.18 0.15 0.61 -0.75 4.62 4.45 3bwsA1 PHE 367 HB2 -0.03 -0.02 -0.03 -0.04 3.15 3.02 3bwsA1 PHE 367 HB3 -0.12 0.04 -0.07 -0.04 3.06 2.86 3bwsA1 PHE 367 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.23 3bwsA1 PHE 367 HE2 0.03 0.10 -0.02 -0.04 7.38 7.46 3bwsA1 PHE 367 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.31 3bwsA1 ASP 368 H -1.25 0.10 0.06 -0.55 8.40 6.76 3bwsA1 ASP 368 HA -0.26 0.02 0.36 -0.75 4.63 4.00 3bwsA1 ASP 368 HB2 -0.56 -0.12 -0.23 -0.04 2.71 1.76 3bwsA1 ASP 368 HB3 -0.26 0.07 -0.23 -0.04 2.70 2.24 3bwsA1 LYS 369 H -0.12 0.07 0.11 -0.55 8.42 7.92 3bwsA1 LYS 369 HA -0.05 0.10 0.27 -0.75 4.32 3.89 3bwsA1 LYS 369 HB2 -0.02 -0.00 -0.12 -0.04 1.87 1.68 3bwsA1 LYS 369 HB3 -0.00 0.04 0.10 -0.04 1.79 1.88 3bwsA1 LYS 369 HG2 -0.07 -0.15 -0.19 -0.04 1.46 1.00 3bwsA1 LYS 369 HG3 -0.01 0.08 -0.05 -0.04 1.46 1.44 3bwsA1 LYS 369 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 3bwsA1 LYS 369 HD3 -0.04 0.05 -0.00 -0.04 1.68 1.65 3bwsA1 LYS 369 HE2 -0.05 -0.04 -0.00 -0.04 2.99 2.86 3bwsA1 LYS 369 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 3bwsA1 PRO 370 HA -0.03 0.27 0.76 -0.51 4.44 4.92 3bwsA1 PRO 370 HB2 -0.04 0.01 -0.08 -0.04 2.28 2.13 3bwsA1 PRO 370 HB3 -0.10 -0.02 -0.08 -0.04 2.02 1.77 3bwsA1 PRO 370 HG2 -0.04 -0.03 0.16 -0.04 2.03 2.08 3bwsA1 PRO 370 HG3 -0.08 0.00 0.01 -0.04 2.03 1.93 3bwsA1 PRO 370 HD2 -0.07 -0.01 0.17 -0.04 3.68 3.73 3bwsA1 PRO 370 HD3 -0.11 0.31 -0.00 -0.04 3.65 3.81 3bwsA1 ASN 371 H -0.01 0.54 0.25 -0.55 8.53 8.76 3bwsA1 ASN 371 HA 0.06 0.14 0.97 -0.75 4.76 5.17 3bwsA1 ASN 371 HB2 -0.01 -0.00 0.17 -0.04 2.88 3.00 3bwsA1 ASN 371 HB3 0.02 0.01 0.03 -0.04 2.79 2.81 3bwsA1 ASN 371 HD21 -0.01 0.53 0.27 -0.04 7.03 7.78 3bwsA1 ASN 371 HD22 -0.03 -0.08 0.09 -0.04 7.74 7.67 3bwsA1 THR 372 H -0.07 0.26 0.24 -0.55 8.28 8.16 3bwsA1 THR 372 HA -0.64 0.02 0.53 -0.75 4.39 3.55 3bwsA1 THR 372 HB -0.11 -0.02 0.14 -0.04 4.32 4.28 3bwsA1 THR 372 HG23 -0.35 -0.02 0.14 -0.04 1.22 0.96 3bwsA1 ILE 373 H -0.23 0.20 0.29 -0.55 8.25 7.96 3bwsA1 ILE 373 HA 0.03 0.31 0.89 -0.75 4.18 4.66 3bwsA1 ILE 373 HB 0.03 0.00 -0.02 -0.04 1.89 1.86 3bwsA1 ILE 373 HG12 0.27 -0.04 -0.07 -0.04 1.49 1.60 3bwsA1 ILE 373 HG13 0.19 -0.02 -0.33 -0.04 1.21 1.01 3bwsA1 ILE 373 HG23 0.03 0.01 -0.26 -0.04 0.93 0.67 3bwsA1 ILE 373 HD13 0.15 0.01 -0.30 -0.04 0.88 0.70 3bwsA1 ALA 374 H 0.11 0.54 0.23 -0.55 8.40 8.73 3bwsA1 ALA 374 HA 0.15 0.10 0.66 -0.75 4.34 4.50 3bwsA1 ALA 374 HB3 0.18 0.04 -0.09 -0.04 1.41 1.50 3bwsA1 LEU 375 H 0.12 0.18 0.16 -0.55 8.37 8.28 3bwsA1 LEU 375 HA 0.00 0.15 0.88 -0.75 4.35 4.62 3bwsA1 LEU 375 HB2 0.11 0.03 0.13 -0.04 1.64 1.86 3bwsA1 LEU 375 HB3 0.09 -0.00 0.08 -0.04 1.64 1.77 3bwsA1 LEU 375 HG 0.03 0.04 0.02 -0.04 1.64 1.69 3bwsA1 LEU 375 HD13 0.09 0.01 -0.07 -0.04 0.93 0.92 3bwsA1 LEU 375 HD23 0.08 0.04 -0.16 -0.04 0.89 0.81 3bwsA1 SER 376 H -0.03 0.58 0.28 -0.55 8.46 8.75 3bwsA1 SER 376 HA 0.18 0.15 0.55 -0.75 4.49 4.60 3bwsA1 SER 376 HB2 0.03 0.05 0.12 -0.04 3.95 4.11 3bwsA1 SER 376 HB3 0.09 0.07 0.13 -0.04 3.93 4.18 3bwsA1 PRO 377 HA 0.03 0.13 0.46 -0.51 4.44 4.55 3bwsA1 PRO 377 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.18 3bwsA1 PRO 377 HB3 0.01 0.11 0.13 -0.04 2.02 2.23 3bwsA1 PRO 377 HG2 -0.02 -0.09 0.00 -0.04 2.03 1.89 3bwsA1 PRO 377 HG3 0.02 0.07 0.06 -0.04 2.03 2.15 3bwsA1 PRO 377 HD2 0.01 0.01 0.21 -0.04 3.68 3.87 3bwsA1 PRO 377 HD3 0.07 0.20 0.18 -0.04 3.65 4.07 3bwsA1 ASP 378 H -0.06 0.04 -0.29 -0.55 8.40 7.54 3bwsA1 ASP 378 HA -0.00 0.21 0.61 -0.75 4.63 4.70 3bwsA1 ASP 378 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 3bwsA1 ASP 378 HB3 -0.03 0.05 0.03 -0.04 2.70 2.71 3bwsA1 GLY 379 H -0.02 0.58 -0.49 -0.55 8.43 7.96 3bwsA1 GLY 379 HA2 0.00 0.11 0.25 -0.51 4.01 3.87 3bwsA1 GLY 379 HA3 -0.00 0.10 0.34 -0.51 4.01 3.94 3bwsA1 LYS 380 H -0.16 0.02 -0.48 -0.55 8.42 7.24 3bwsA1 LYS 380 HA -0.16 0.07 0.39 -0.75 4.32 3.88 3bwsA1 LYS 380 HB2 -0.24 0.09 0.02 -0.04 1.87 1.70 3bwsA1 LYS 380 HB3 -0.62 -0.03 0.02 -0.04 1.79 1.12 3bwsA1 LYS 380 HG2 -0.73 -0.06 -0.05 -0.04 1.46 0.57 3bwsA1 LYS 380 HG3 -0.23 -0.01 0.06 -0.04 1.46 1.24 3bwsA1 LYS 380 HD2 -0.20 0.04 -0.01 -0.04 1.69 1.48 3bwsA1 LYS 380 HD3 -0.73 0.01 -0.05 -0.04 1.68 0.87 3bwsA1 LYS 380 HE2 -0.08 -0.06 -0.01 -0.04 2.99 2.81 3bwsA1 LYS 380 HE3 -0.05 0.01 0.00 -0.04 2.99 2.90 3bwsA1 TYR 381 H -0.18 0.03 -0.04 -0.55 8.29 7.55 3bwsA1 TYR 381 HA -0.17 0.41 1.17 -0.75 4.56 5.21 3bwsA1 TYR 381 HB2 -0.54 -0.07 0.01 -0.04 3.06 2.41 3bwsA1 TYR 381 HB3 -0.64 0.04 -0.08 -0.04 2.98 2.26 3bwsA1 TYR 381 HD2 0.01 0.09 -0.09 -0.04 7.15 7.12 3bwsA1 TYR 381 HE2 0.09 0.03 -0.07 -0.04 6.85 6.85 3bwsA1 LEU 382 H -0.13 0.58 0.27 -0.55 8.37 8.54 3bwsA1 LEU 382 HA -0.18 0.21 0.75 -0.75 4.35 4.37 3bwsA1 LEU 382 HB2 -0.51 -0.00 -0.04 -0.04 1.64 1.05 3bwsA1 LEU 382 HB3 -0.35 -0.05 0.05 -0.04 1.64 1.25 3bwsA1 LEU 382 HG -0.18 0.09 -0.46 -0.04 1.64 1.05 3bwsA1 LEU 382 HD13 -0.14 0.01 -0.28 -0.04 0.93 0.48 3bwsA1 LEU 382 HD23 -0.68 -0.01 -0.21 -0.04 0.89 -0.06 3bwsA1 TYR 383 H -0.02 0.73 0.21 -0.55 8.29 8.66 3bwsA1 TYR 383 HA -0.09 0.29 0.90 -0.75 4.56 4.91 3bwsA1 TYR 383 HB2 0.01 0.00 0.04 -0.04 3.06 3.07 3bwsA1 TYR 383 HB3 -0.04 0.03 -0.10 -0.04 2.98 2.83 3bwsA1 TYR 383 HD2 -0.07 0.10 -0.13 -0.04 7.15 7.01 3bwsA1 TYR 383 HE2 -0.25 -0.03 -0.12 -0.04 6.85 6.42 3bwsA1 VAL 384 H 0.03 0.54 0.30 -0.55 8.24 8.57 3bwsA1 VAL 384 HA 0.01 0.26 0.99 -0.75 4.13 4.63 3bwsA1 VAL 384 HB -0.01 -0.12 -0.00 -0.04 2.12 1.95 3bwsA1 VAL 384 HG13 -0.07 0.02 -0.33 -0.04 0.97 0.55 3bwsA1 VAL 384 HG23 -0.05 0.01 -0.39 -0.04 0.95 0.48 3bwsA1 SER 385 H -0.01 0.75 0.24 -0.55 8.46 8.90 3bwsA1 SER 385 HA -0.01 0.11 0.87 -0.75 4.49 4.70 3bwsA1 SER 385 HB2 0.02 -0.01 -0.08 -0.04 3.95 3.84 3bwsA1 SER 385 HB3 -0.01 0.01 0.16 -0.04 3.93 4.05 3bwsA1 CYS 386 H 0.04 0.70 0.30 -0.55 8.50 8.99 3bwsA1 CYS 386 HA 0.02 0.19 0.76 -0.75 4.58 4.78 3bwsA1 CYS 386 HB2 0.21 -0.12 0.10 -0.04 2.97 3.12 3bwsA1 CYS 386 HB3 0.15 0.18 -0.26 -0.04 2.97 3.00 3bwsA1 ARG 387 H 0.03 0.77 0.26 -0.55 8.46 8.96 3bwsA1 ARG 387 HA 0.08 0.03 0.41 -0.75 4.34 4.10 3bwsA1 ARG 387 HB2 0.02 0.08 0.19 -0.04 1.90 2.15 3bwsA1 ARG 387 HB3 0.03 0.03 0.08 -0.04 1.80 1.90 3bwsA1 ARG 387 HG2 0.09 -0.07 0.03 -0.04 1.67 1.68 3bwsA1 ARG 387 HG3 0.06 -0.02 0.01 -0.04 1.67 1.68 3bwsA1 ARG 387 HD2 0.05 -0.02 -0.00 -0.04 3.22 3.20 3bwsA1 ARG 387 HD3 -0.02 0.03 0.02 -0.04 3.22 3.20 3bwsA1 GLY 388 H 0.05 0.39 -0.29 -0.55 8.43 8.02 3bwsA1 GLY 388 HA2 0.02 -0.06 0.22 -0.51 4.01 3.68 3bwsA1 GLY 388 HA3 0.15 0.23 0.63 -0.51 4.01 4.50 3bwsA1 PRO 389 HA -0.08 -0.00 0.50 -0.51 4.44 4.34 3bwsA1 PRO 389 HB2 -0.04 0.12 -0.05 -0.04 2.28 2.27 3bwsA1 PRO 389 HB3 -0.13 -0.01 0.08 -0.04 2.02 1.93 3bwsA1 PRO 389 HG2 0.01 -0.03 0.04 -0.04 2.03 2.01 3bwsA1 PRO 389 HG3 -0.05 0.03 0.04 -0.04 2.03 2.01 3bwsA1 PRO 389 HD2 0.07 0.20 0.10 -0.04 3.68 4.01 3bwsA1 PRO 389 HD3 -0.49 0.04 0.11 -0.04 3.65 3.26 3bwsA1 ASN 390 H 0.01 0.07 0.10 -0.55 8.53 8.16 3bwsA1 ASN 390 HA 0.12 0.09 0.37 -0.75 4.76 4.58 3bwsA1 ASN 390 HB2 0.07 0.00 0.02 -0.04 2.88 2.93 3bwsA1 ASN 390 HB3 0.14 -0.08 -0.07 -0.04 2.79 2.74 3bwsA1 ASN 390 HD21 0.05 0.06 0.04 -0.04 7.03 7.13 3bwsA1 ASN 390 HD22 0.08 0.00 0.04 -0.04 7.74 7.82 3bwsA1 HIS 391 H 0.19 0.27 -0.05 -0.55 8.41 8.28 3bwsA1 HIS 391 HA 0.03 0.01 0.46 -0.75 4.63 4.38 3bwsA1 HIS 391 HB2 0.04 0.32 -0.04 -0.04 3.26 3.54 3bwsA1 HIS 391 HB3 0.03 -0.11 0.03 -0.04 3.20 3.11 3bwsA1 HIS 391 HD2 0.02 0.33 0.01 -0.04 6.97 7.28 3bwsA1 HIS 391 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 3bwsA1 PRO 392 HA 0.01 0.15 0.29 -0.51 4.44 4.38 3bwsA1 PRO 392 HB2 -0.05 -0.00 0.02 -0.04 2.28 2.21 3bwsA1 PRO 392 HB3 -0.03 0.04 0.10 -0.04 2.02 2.08 3bwsA1 PRO 392 HG2 -0.16 0.02 0.09 -0.04 2.03 1.95 3bwsA1 PRO 392 HG3 -0.10 0.09 0.10 -0.04 2.03 2.07 3bwsA1 PRO 392 HD2 -0.82 0.04 0.20 -0.04 3.68 3.05 3bwsA1 PRO 392 HD3 -0.36 0.08 0.26 -0.04 3.65 3.60 3bwsA1 THR 393 H 0.24 0.01 -0.16 -0.55 8.28 7.83 3bwsA1 THR 393 HA 0.09 0.25 0.92 -0.75 4.39 4.89 3bwsA1 THR 393 HB 0.09 0.03 0.02 -0.04 4.32 4.41 3bwsA1 THR 393 HG23 0.06 -0.00 -0.06 -0.04 1.22 1.18 3bwsA1 GLU 394 H 0.47 -0.03 -0.12 -0.55 8.60 8.37 3bwsA1 GLU 394 HA 0.02 0.17 0.35 -0.75 4.29 4.08 3bwsA1 GLU 394 HB2 -0.37 0.05 0.02 -0.04 2.09 1.75 3bwsA1 GLU 394 HB3 -0.13 0.02 0.07 -0.04 1.99 1.91 3bwsA1 GLU 394 HG2 -0.04 0.03 -0.17 -0.04 2.34 2.11 3bwsA1 GLU 394 HG3 -0.24 -0.09 -0.01 -0.04 2.34 1.96 3bwsA1 GLY 395 H 0.15 0.30 -0.26 -0.55 8.43 8.08 3bwsA1 GLY 395 HA2 0.15 0.11 0.26 -0.51 4.01 4.02 3bwsA1 GLY 395 HA3 0.12 0.07 0.43 -0.51 4.01 4.13 3bwsA1 TYR 396 H 0.39 0.18 0.16 -0.55 8.29 8.46 3bwsA1 TYR 396 HA 0.07 0.06 0.13 -0.75 4.56 4.07 3bwsA1 TYR 396 HB2 0.05 0.06 0.09 -0.04 3.06 3.22 3bwsA1 TYR 396 HB3 0.06 -0.03 0.13 -0.04 2.98 3.10 3bwsA1 TYR 396 HD2 0.04 -0.03 -0.01 -0.04 7.15 7.11 3bwsA1 TYR 396 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.79 3bwsA1 LEU 397 H -0.29 0.11 -0.31 -0.55 8.37 7.34 3bwsA1 LEU 397 HA -0.36 0.11 0.48 -0.75 4.35 3.83 3bwsA1 LEU 397 HB2 -0.20 0.05 0.03 -0.04 1.64 1.48 3bwsA1 LEU 397 HB3 -0.18 -0.00 0.10 -0.04 1.64 1.52 3bwsA1 LEU 397 HG -0.76 -0.08 0.00 -0.04 1.64 0.76 3bwsA1 LEU 397 HD13 -0.11 0.00 0.01 -0.04 0.93 0.79 3bwsA1 LEU 397 HD23 -0.44 0.02 -0.02 -0.04 0.89 0.40 3bwsA1 LYS 398 H -0.04 0.33 -0.38 -0.55 8.42 7.78 3bwsA1 LYS 398 HA -0.05 0.09 0.76 -0.75 4.32 4.38 3bwsA1 LYS 398 HB2 -0.12 -0.02 -0.08 -0.04 1.87 1.61 3bwsA1 LYS 398 HB3 -0.10 0.11 -0.05 -0.04 1.79 1.71 3bwsA1 LYS 398 HG2 -0.61 -0.15 -0.08 -0.04 1.46 0.58 3bwsA1 LYS 398 HG3 -0.09 0.28 -0.29 -0.04 1.46 1.32 3bwsA1 LYS 398 HD2 -0.10 -0.01 0.03 -0.04 1.69 1.56 3bwsA1 LYS 398 HD3 -0.18 -0.02 -0.02 -0.04 1.68 1.42 3bwsA1 LYS 398 HE2 -0.46 -0.08 -0.02 -0.04 2.99 2.38 3bwsA1 LYS 398 HE3 -0.16 0.07 -0.02 -0.04 2.99 2.84 3bwsA1 LYS 399 H 0.00 0.10 0.10 -0.55 8.42 8.07 3bwsA1 LYS 399 HA 0.06 -0.02 0.38 -0.75 4.32 4.00 3bwsA1 LYS 399 HB2 0.03 -0.05 0.12 -0.04 1.87 1.93 3bwsA1 LYS 399 HB3 0.05 0.11 -0.04 -0.04 1.79 1.86 3bwsA1 LYS 399 HG2 0.02 -0.03 0.04 -0.04 1.46 1.44 3bwsA1 LYS 399 HG3 0.00 0.02 0.08 -0.04 1.46 1.53 3bwsA1 LYS 399 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3bwsA1 LYS 399 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3bwsA1 LYS 399 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 3bwsA1 LYS 399 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 3bwsA1 GLY 400 H 0.10 0.06 0.18 -0.55 8.43 8.22 3bwsA1 GLY 400 HA2 0.16 0.02 0.50 -0.51 4.01 4.17 3bwsA1 GLY 400 HA3 0.10 0.18 0.36 -0.51 4.01 4.14 3bwsA1 LEU 401 H 0.00 0.18 0.12 -0.55 8.37 8.12 3bwsA1 LEU 401 HA 0.04 0.15 0.67 -0.75 4.35 4.46 3bwsA1 LEU 401 HB2 -0.06 0.02 0.07 -0.04 1.64 1.64 3bwsA1 LEU 401 HB3 -0.02 -0.01 0.17 -0.04 1.64 1.74 3bwsA1 LEU 401 HG -0.31 -0.04 0.06 -0.04 1.64 1.31 3bwsA1 LEU 401 HD13 -0.22 -0.01 0.06 -0.04 0.93 0.72 3bwsA1 LEU 401 HD23 0.07 0.03 -0.04 -0.04 0.89 0.90 3bwsA1 VAL 402 H 0.07 0.18 -0.32 -0.55 8.24 7.62 3bwsA1 VAL 402 HA 0.10 0.07 0.79 -0.75 4.13 4.34 3bwsA1 VAL 402 HB 0.11 0.00 0.04 -0.04 2.12 2.23 3bwsA1 VAL 402 HG13 0.32 0.04 -0.07 -0.04 0.97 1.22 3bwsA1 VAL 402 HG23 0.08 -0.02 -0.19 -0.04 0.95 0.77 3bwsA1 LEU 403 H 0.11 0.05 0.12 -0.55 8.37 8.10 3bwsA1 LEU 403 HA 0.11 0.03 0.44 -0.75 4.35 4.17 3bwsA1 LEU 403 HB2 0.11 -0.08 0.11 -0.04 1.64 1.74 3bwsA1 LEU 403 HB3 0.11 0.30 0.02 -0.04 1.64 2.03 3bwsA1 LEU 403 HG 0.04 -0.13 0.01 -0.04 1.64 1.52 3bwsA1 LEU 403 HD13 -0.08 0.04 0.06 -0.04 0.93 0.91 3bwsA1 LEU 403 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.67 3bwsA1 GLY 404 H 0.14 0.39 0.27 -0.55 8.43 8.68 3bwsA1 GLY 404 HA2 0.31 0.03 0.40 -0.51 4.01 4.24 3bwsA1 GLY 404 HA3 0.16 0.13 0.37 -0.51 4.01 4.16 3bwsA1 LYS 405 H 0.15 0.53 0.31 -0.55 8.42 8.87 3bwsA1 LYS 405 HA -0.05 0.15 1.03 -0.75 4.32 4.69 3bwsA1 LYS 405 HB2 0.06 -0.09 -0.03 -0.04 1.87 1.77 3bwsA1 LYS 405 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 3bwsA1 LYS 405 HG2 -0.18 0.04 -0.22 -0.04 1.46 1.06 3bwsA1 LYS 405 HG3 -0.71 0.04 -0.36 -0.04 1.46 0.39 3bwsA1 LYS 405 HD2 -0.77 -0.06 -0.12 -0.04 1.69 0.70 3bwsA1 LYS 405 HD3 -0.09 -0.02 -0.20 -0.04 1.68 1.33 3bwsA1 LYS 405 HE2 -0.29 0.01 -0.12 -0.04 2.99 2.55 3bwsA1 LYS 405 HE3 -1.29 0.00 -0.08 -0.04 2.99 1.58 3bwsA1 VAL 406 H -0.54 0.62 0.33 -0.55 8.24 8.10 3bwsA1 VAL 406 HA -0.19 0.34 1.03 -0.75 4.13 4.55 3bwsA1 VAL 406 HB -1.99 -0.06 0.00 -0.04 2.12 0.03 3bwsA1 VAL 406 HG13 -0.45 0.01 -0.19 -0.04 0.97 0.31 3bwsA1 VAL 406 HG23 -0.11 0.00 -0.20 -0.04 0.95 0.60 3bwsA1 TYR 407 H -0.05 0.61 0.32 -0.55 8.29 8.62 3bwsA1 TYR 407 HA -0.23 0.21 1.14 -0.75 4.56 4.92 3bwsA1 TYR 407 HB2 -0.12 -0.01 0.02 -0.04 3.06 2.91 3bwsA1 TYR 407 HB3 -0.10 0.04 -0.09 -0.04 2.98 2.78 3bwsA1 TYR 407 HD2 -0.13 -0.02 -0.31 -0.04 7.15 6.65 3bwsA1 TYR 407 HE2 -0.33 0.05 -0.13 -0.04 6.85 6.40 3bwsA1 VAL 408 H -0.10 0.80 0.38 -0.55 8.24 8.78 3bwsA1 VAL 408 HA -0.14 0.18 0.89 -0.75 4.13 4.31 3bwsA1 VAL 408 HB -0.10 -0.10 0.17 -0.04 2.12 2.04 3bwsA1 VAL 408 HG13 -0.60 -0.01 -0.14 -0.04 0.97 0.18 3bwsA1 VAL 408 HG23 -0.06 0.01 -0.24 -0.04 0.95 0.61 3bwsA1 ILE 409 H -0.14 0.59 0.25 -0.55 8.25 8.41 3bwsA1 ILE 409 HA 0.02 0.14 0.95 -0.75 4.18 4.53 3bwsA1 ILE 409 HB -0.13 0.07 0.08 -0.04 1.89 1.87 3bwsA1 ILE 409 HG12 0.02 0.02 -0.31 -0.04 1.49 1.18 3bwsA1 ILE 409 HG13 0.02 -0.07 -0.45 -0.04 1.21 0.67 3bwsA1 ILE 409 HG23 -0.05 -0.01 -0.38 -0.04 0.93 0.45 3bwsA1 ILE 409 HD13 -0.07 0.02 -0.24 -0.04 0.88 0.54 3bwsA1 ASP 410 H 0.07 0.57 0.30 -0.55 8.40 8.79 3bwsA1 ASP 410 HA 0.22 0.23 0.85 -0.75 4.63 5.18 3bwsA1 ASP 410 HB2 0.16 0.05 0.14 -0.04 2.71 3.01 3bwsA1 ASP 410 HB3 0.09 -0.01 0.21 -0.04 2.70 2.94 3bwsA1 THR 411 H 0.04 0.67 0.30 -0.55 8.28 8.75 3bwsA1 THR 411 HA 0.11 0.07 0.27 -0.75 4.39 4.08 3bwsA1 THR 411 HB 0.16 -0.10 0.03 -0.04 4.32 4.37 3bwsA1 THR 411 HG23 -0.01 0.02 -0.26 -0.04 1.22 0.93 3bwsA1 THR 412 H 0.03 0.09 -0.10 -0.55 8.28 7.76 3bwsA1 THR 412 HA 0.03 0.10 0.50 -0.75 4.39 4.27 3bwsA1 THR 412 HB 0.03 -0.03 0.03 -0.04 4.32 4.31 3bwsA1 THR 412 HG23 0.02 0.01 -0.03 -0.04 1.22 1.17 3bwsA1 THR 413 H 0.05 0.05 -0.23 -0.55 8.28 7.60 3bwsA1 THR 413 HA 0.03 0.22 0.64 -0.75 4.39 4.53 3bwsA1 THR 413 HB 0.04 0.05 0.02 -0.04 4.32 4.38 3bwsA1 THR 413 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 3bwsA1 ASP 414 H 0.07 0.11 -0.24 -0.55 8.40 7.79 3bwsA1 ASP 414 HA 0.09 0.01 0.21 -0.75 4.63 4.18 3bwsA1 ASP 414 HB2 0.07 0.11 -0.09 -0.04 2.71 2.76 3bwsA1 ASP 414 HB3 0.11 -0.04 0.10 -0.04 2.70 2.83 3bwsA1 THR 415 H 0.06 0.19 -0.03 -0.55 8.28 7.94 3bwsA1 THR 415 HA 0.04 0.22 0.76 -0.75 4.39 4.65 3bwsA1 THR 415 HB 0.05 0.06 0.02 -0.04 4.32 4.41 3bwsA1 THR 415 HG23 0.03 0.07 -0.18 -0.04 1.22 1.10 3bwsA1 VAL 416 H 0.07 0.20 0.12 -0.55 8.24 8.08 3bwsA1 VAL 416 HA 0.08 0.05 0.64 -0.75 4.13 4.15 3bwsA1 VAL 416 HB 0.13 0.00 0.12 -0.04 2.12 2.34 3bwsA1 VAL 416 HG13 0.17 0.02 -0.22 -0.04 0.97 0.89 3bwsA1 VAL 416 HG23 0.18 0.01 -0.03 -0.04 0.95 1.07 3bwsA1 LYS 417 H 0.04 0.45 0.46 -0.55 8.42 8.81 3bwsA1 LYS 417 HA 0.06 0.12 0.73 -0.75 4.32 4.48 3bwsA1 LYS 417 HB2 0.08 -0.09 0.07 -0.04 1.87 1.89 3bwsA1 LYS 417 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 3bwsA1 LYS 417 HG2 0.04 0.06 -0.12 -0.04 1.46 1.40 3bwsA1 LYS 417 HG3 0.09 -0.01 0.03 -0.04 1.46 1.53 3bwsA1 LYS 417 HD2 0.25 -0.04 -0.05 -0.04 1.69 1.81 3bwsA1 LYS 417 HD3 -0.04 -0.04 -0.09 -0.04 1.68 1.48 3bwsA1 LYS 417 HE2 0.07 0.05 -0.04 -0.04 2.99 3.02 3bwsA1 LYS 417 HE3 0.10 0.00 -0.01 -0.04 2.99 3.04 3bwsA1 GLU 418 H 0.00 0.32 0.31 -0.55 8.60 8.68 3bwsA1 GLU 418 HA -0.05 0.20 0.60 -0.75 4.29 4.29 3bwsA1 GLU 418 HB2 0.06 0.04 0.11 -0.04 2.09 2.27 3bwsA1 GLU 418 HB3 0.02 0.16 -0.07 -0.04 1.99 2.06 3bwsA1 GLU 418 HG2 0.04 -0.08 -0.04 -0.04 2.34 2.22 3bwsA1 GLU 418 HG3 0.31 0.02 -0.16 -0.04 2.34 2.47 3bwsA1 PHE 419 H -0.38 0.36 0.23 -0.55 8.34 7.99 3bwsA1 PHE 419 HA -0.65 0.19 0.58 -0.75 4.62 3.99 3bwsA1 PHE 419 HB2 -1.31 0.07 0.12 -0.04 3.15 1.99 3bwsA1 PHE 419 HB3 -1.47 -0.01 0.06 -0.04 3.06 1.60 3bwsA1 PHE 419 HD2 -0.37 -0.01 -0.29 -0.04 7.28 6.57 3bwsA1 PHE 419 HE2 -0.11 0.01 -0.10 -0.04 7.38 7.14 3bwsA1 PHE 419 HZ -0.06 0.00 -0.06 -0.04 7.32 7.16 3bwsA1 TRP 420 H -0.61 0.52 0.36 -0.55 7.97 7.69 3bwsA1 TRP 420 HA -0.17 0.11 0.59 -0.75 4.62 4.39 3bwsA1 TRP 420 HB2 -0.08 0.05 0.16 -0.04 3.23 3.33 3bwsA1 TRP 420 HB3 -0.18 0.05 -0.02 -0.04 3.23 3.05 3bwsA1 TRP 420 HD1 0.00 0.32 -0.38 -0.04 7.22 7.12 3bwsA1 TRP 420 HE1 -0.69 -0.01 -0.22 -0.04 10.20 9.24 3bwsA1 TRP 420 HE3 -0.19 0.00 -0.37 -0.04 7.59 6.99 3bwsA1 TRP 420 HZ2 -0.95 0.00 -0.22 -0.04 7.44 6.22 3bwsA1 TRP 420 HZ3 -0.15 -0.08 -0.20 -0.04 7.13 6.66 3bwsA1 TRP 420 HH2 -0.50 -0.03 -0.21 -0.04 7.19 6.41 3bwsA1 GLU 421 H 0.21 0.13 0.17 -0.55 8.60 8.57 3bwsA1 GLU 421 HA 0.07 0.18 0.79 -0.75 4.29 4.57 3bwsA1 GLU 421 HB2 0.13 -0.07 0.12 -0.04 2.09 2.23 3bwsA1 GLU 421 HB3 0.16 -0.01 0.09 -0.04 1.99 2.18 3bwsA1 GLU 421 HG2 0.33 0.25 -0.06 -0.04 2.34 2.81 3bwsA1 GLU 421 HG3 0.12 0.16 0.02 -0.04 2.34 2.60 3bwsA1 ALA 422 H 0.16 0.70 0.14 -0.55 8.40 8.85 3bwsA1 ALA 422 HA 0.36 0.17 0.69 -0.75 4.34 4.82 3bwsA1 ALA 422 HB3 0.25 -0.02 -0.12 -0.04 1.41 1.48 3bwsA1 GLY 423 H 0.17 0.06 -0.08 -0.55 8.43 8.04 3bwsA1 GLY 423 HA2 0.05 0.21 0.53 -0.51 4.01 4.29 3bwsA1 GLY 423 HA3 0.07 -0.01 0.25 -0.51 4.01 3.81 3bwsA1 ASN 424 H 0.03 0.15 0.03 -0.55 8.53 8.20 3bwsA1 ASN 424 HA 0.07 0.12 0.68 -0.75 4.76 4.88 3bwsA1 ASN 424 HB2 -0.00 -0.05 0.02 -0.04 2.88 2.82 3bwsA1 ASN 424 HB3 0.04 0.04 -0.01 -0.04 2.79 2.82 3bwsA1 ASN 424 HD21 -0.02 0.04 -0.07 -0.04 7.03 6.94 3bwsA1 ASN 424 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.62 3bwsA1 GLN 425 H 0.11 0.28 0.30 -0.55 8.47 8.61 3bwsA1 GLN 425 HA 0.12 0.36 0.52 -0.75 4.36 4.59 3bwsA1 GLN 425 HB2 0.23 -0.15 -0.08 -0.04 2.15 2.11 3bwsA1 GLN 425 HB3 0.16 0.07 0.11 -0.04 2.02 2.33 3bwsA1 GLN 425 HG2 0.13 0.21 0.07 -0.04 2.40 2.77 3bwsA1 GLN 425 HG3 0.13 -0.18 -0.10 -0.04 2.39 2.19 3bwsA1 GLN 425 HE21 0.17 0.58 0.05 -0.04 6.97 7.73 3bwsA1 GLN 425 HE22 0.14 -0.10 -0.04 -0.04 7.69 7.65 3bwsA1 PRO 426 HA 0.11 0.28 0.67 -0.51 4.44 4.99 3bwsA1 PRO 426 HB2 0.07 -0.00 -0.10 -0.04 2.28 2.21 3bwsA1 PRO 426 HB3 0.10 -0.01 -0.04 -0.04 2.02 2.02 3bwsA1 PRO 426 HG2 0.11 0.03 -0.13 -0.04 2.03 1.99 3bwsA1 PRO 426 HG3 0.13 -0.15 -0.15 -0.04 2.03 1.81 3bwsA1 PRO 426 HD2 0.12 0.27 0.27 -0.04 3.68 4.30 3bwsA1 PRO 426 HD3 0.12 0.15 -0.07 -0.04 3.65 3.82 3bwsA1 THR 427 H 0.09 0.45 0.43 -0.55 8.28 8.70 3bwsA1 THR 427 HA -0.02 0.08 0.91 -0.75 4.39 4.61 3bwsA1 THR 427 HB 0.04 0.01 0.23 -0.04 4.32 4.56 3bwsA1 THR 427 HG23 -0.19 0.02 0.05 -0.04 1.22 1.06 3bwsA1 GLY 428 H 0.08 0.13 0.22 -0.55 8.43 8.31 3bwsA1 GLY 428 HA2 0.02 0.15 0.67 -0.51 4.01 4.34 3bwsA1 GLY 428 HA3 0.05 -0.01 0.19 -0.51 4.01 3.73 3bwsA1 LEU 429 H 0.02 0.28 0.28 -0.55 8.37 8.39 3bwsA1 LEU 429 HA 0.07 0.34 0.64 -0.75 4.35 4.64 3bwsA1 LEU 429 HB2 0.03 0.08 -0.18 -0.04 1.64 1.53 3bwsA1 LEU 429 HB3 0.01 -0.05 -0.13 -0.04 1.64 1.43 3bwsA1 LEU 429 HG 0.06 0.08 -0.07 -0.04 1.64 1.67 3bwsA1 LEU 429 HD13 0.03 -0.02 -0.35 -0.04 0.93 0.55 3bwsA1 LEU 429 HD23 0.11 -0.03 -0.47 -0.04 0.89 0.47 3bwsA1 ASP 430 H 0.13 0.54 0.26 -0.55 8.40 8.78 3bwsA1 ASP 430 HA 0.17 0.11 0.21 -0.75 4.63 4.37 3bwsA1 ASP 430 HB2 0.12 0.29 -0.12 -0.04 2.71 2.97 3bwsA1 ASP 430 HB3 0.26 -0.12 -0.13 -0.04 2.70 2.66 3bwsA1 VAL 431 H 0.23 0.26 0.17 -0.55 8.24 8.35 3bwsA1 VAL 431 HA 0.12 0.32 1.02 -0.75 4.13 4.84 3bwsA1 VAL 431 HB 0.10 -0.03 -0.08 -0.04 2.12 2.08 3bwsA1 VAL 431 HG13 0.19 -0.01 -0.09 -0.04 0.97 1.02 3bwsA1 VAL 431 HG23 0.11 0.04 -0.04 -0.04 0.95 1.02 3bwsA1 SER 432 H -0.34 0.54 0.26 -0.55 8.46 8.37 3bwsA1 SER 432 HA -1.05 0.19 0.54 -0.75 4.49 3.41 3bwsA1 SER 432 HB2 -0.48 0.08 0.21 -0.04 3.95 3.72 3bwsA1 SER 432 HB3 -1.47 0.10 0.13 -0.04 3.93 2.65 3bwsA1 PRO 433 HA -0.01 0.14 0.43 -0.51 4.44 4.49 3bwsA1 PRO 433 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 3bwsA1 PRO 433 HB3 0.03 0.09 0.12 -0.04 2.02 2.21 3bwsA1 PRO 433 HG2 -0.00 -0.08 -0.14 -0.04 2.03 1.77 3bwsA1 PRO 433 HG3 0.04 0.09 -0.10 -0.04 2.03 2.01 3bwsA1 PRO 433 HD2 -0.21 0.12 0.13 -0.04 3.68 3.68 3bwsA1 PRO 433 HD3 -0.03 0.24 0.16 -0.04 3.65 3.98 3bwsA1 ASP 434 H -0.08 0.01 -0.48 -0.55 8.40 7.31 3bwsA1 ASP 434 HA 0.02 0.24 0.79 -0.75 4.63 4.92 3bwsA1 ASP 434 HB2 0.03 0.08 0.18 -0.04 2.71 2.96 3bwsA1 ASP 434 HB3 0.01 -0.00 0.04 -0.04 2.70 2.70 3bwsA1 ASN 435 H -0.07 0.54 -0.17 -0.55 8.53 8.28 3bwsA1 ASN 435 HA -0.09 0.05 0.33 -0.75 4.76 4.30 3bwsA1 ASN 435 HB2 -0.37 0.30 0.22 -0.04 2.88 2.99 3bwsA1 ASN 435 HB3 -0.77 -0.05 0.15 -0.04 2.79 2.08 3bwsA1 ASN 435 HD21 -0.02 -0.01 -0.16 -0.04 7.03 6.80 3bwsA1 ASN 435 HD22 0.04 0.20 -0.33 -0.04 7.74 7.61 3bwsA1 ARG 436 H -0.09 -0.04 -0.38 -0.55 8.46 7.39 3bwsA1 ARG 436 HA -0.05 0.08 0.25 -0.75 4.34 3.86 3bwsA1 ARG 436 HB2 -0.12 0.16 0.04 -0.04 1.90 1.94 3bwsA1 ARG 436 HB3 -0.28 -0.09 0.10 -0.04 1.80 1.49 3bwsA1 ARG 436 HG2 -1.47 -0.03 -0.20 -0.04 1.67 -0.07 3bwsA1 ARG 436 HG3 -0.36 -0.04 0.05 -0.04 1.67 1.28 3bwsA1 ARG 436 HD2 -0.26 -0.06 -0.02 -0.04 3.22 2.84 3bwsA1 ARG 436 HD3 -0.39 -0.03 -0.03 -0.04 3.22 2.72 3bwsA1 TYR 437 H -0.07 -0.03 0.08 -0.55 8.29 7.72 3bwsA1 TYR 437 HA 0.09 0.40 1.20 -0.75 4.56 5.49 3bwsA1 TYR 437 HB2 -0.04 -0.10 0.09 -0.04 3.06 2.97 3bwsA1 TYR 437 HB3 0.23 0.07 -0.05 -0.04 2.98 3.19 3bwsA1 TYR 437 HD2 0.04 0.15 -0.05 -0.04 7.15 7.25 3bwsA1 TYR 437 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.75 3bwsA1 LEU 438 H 0.30 0.65 0.30 -0.55 8.37 9.07 3bwsA1 LEU 438 HA 0.09 0.23 0.95 -0.75 4.35 4.87 3bwsA1 LEU 438 HB2 -0.36 -0.02 -0.07 -0.04 1.64 1.15 3bwsA1 LEU 438 HB3 0.17 -0.05 0.02 -0.04 1.64 1.73 3bwsA1 LEU 438 HG 0.14 0.01 -0.40 -0.04 1.64 1.35 3bwsA1 LEU 438 HD13 -0.44 0.04 -0.12 -0.04 0.93 0.37 3bwsA1 LEU 438 HD23 -0.32 -0.02 -0.19 -0.04 0.89 0.32 3bwsA1 VAL 439 H 0.24 0.68 0.27 -0.55 8.24 8.88 3bwsA1 VAL 439 HA 0.21 0.35 1.09 -0.75 4.13 5.03 3bwsA1 VAL 439 HB 0.03 -0.08 -0.08 -0.04 2.12 1.94 3bwsA1 VAL 439 HG13 0.00 0.02 -0.26 -0.04 0.97 0.69 3bwsA1 VAL 439 HG23 0.18 -0.03 -0.28 -0.04 0.95 0.79 3bwsA1 ILE 440 H 0.21 0.49 0.28 -0.55 8.25 8.68 3bwsA1 ILE 440 HA 0.11 0.35 0.85 -0.75 4.18 4.73 3bwsA1 ILE 440 HB 0.14 0.06 0.01 -0.04 1.89 2.06 3bwsA1 ILE 440 HG12 0.44 0.00 -0.14 -0.04 1.49 1.75 3bwsA1 ILE 440 HG13 0.36 0.01 0.07 -0.04 1.21 1.61 3bwsA1 ILE 440 HG23 0.13 -0.00 -0.17 -0.04 0.93 0.84 3bwsA1 ILE 440 HD13 0.23 -0.02 -0.32 -0.04 0.88 0.73 3bwsA1 SER 441 H 0.09 0.39 0.19 -0.55 8.46 8.58 3bwsA1 SER 441 HA 0.10 0.23 1.15 -0.75 4.49 5.22 3bwsA1 SER 441 HB2 0.11 0.17 -0.01 -0.04 3.95 4.18 3bwsA1 SER 441 HB3 0.07 -0.03 -0.13 -0.04 3.93 3.81 3bwsA1 ASP 442 H 0.09 0.47 0.06 -0.55 8.40 8.48 3bwsA1 ASP 442 HA 0.12 0.10 0.43 -0.75 4.63 4.53 3bwsA1 ASP 442 HB2 0.06 0.08 0.03 -0.04 2.71 2.83 3bwsA1 ASP 442 HB3 0.05 -0.07 -0.01 -0.04 2.70 2.63 3bwsA1 PHE 443 H 0.24 0.66 0.07 -0.55 8.34 8.76 3bwsA1 PHE 443 HA 0.03 0.08 0.24 -0.75 4.62 4.21 3bwsA1 PHE 443 HB2 0.03 0.03 0.16 -0.04 3.15 3.34 3bwsA1 PHE 443 HB3 0.03 0.06 0.21 -0.04 3.06 3.32 3bwsA1 PHE 443 HD2 0.04 0.13 -0.25 -0.04 7.28 7.16 3bwsA1 PHE 443 HE2 0.02 0.04 -0.08 -0.04 7.38 7.32 3bwsA1 PHE 443 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 3bwsA1 LEU 444 H 0.07 0.40 -0.08 -0.55 8.37 8.22 3bwsA1 LEU 444 HA -0.37 0.16 0.73 -0.75 4.35 4.12 3bwsA1 LEU 444 HB2 0.00 -0.05 -0.04 -0.04 1.64 1.52 3bwsA1 LEU 444 HB3 -0.07 -0.02 0.10 -0.04 1.64 1.61 3bwsA1 LEU 444 HG 0.23 0.02 -0.11 -0.04 1.64 1.73 3bwsA1 LEU 444 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.78 3bwsA1 LEU 444 HD23 -0.06 0.03 -0.08 -0.04 0.89 0.74 3bwsA1 ASP 445 H -0.15 0.34 -0.33 -0.55 8.40 7.71 3bwsA1 ASP 445 HA -0.20 0.17 0.77 -0.75 4.63 4.61 3bwsA1 ASP 445 HB2 -0.03 0.04 -0.00 -0.04 2.71 2.68 3bwsA1 ASP 445 HB3 -0.04 0.03 0.04 -0.04 2.70 2.69 3bwsA1 HIS 446 H -0.38 0.21 -0.19 -0.55 8.41 7.50 3bwsA1 HIS 446 HA -0.06 0.05 0.34 -0.75 4.63 4.21 3bwsA1 HIS 446 HB2 -0.08 0.09 0.04 -0.04 3.26 3.27 3bwsA1 HIS 446 HB3 -0.17 0.17 -0.06 -0.04 3.20 3.09 3bwsA1 HIS 446 HD2 0.08 0.02 -0.17 -0.04 6.97 6.85 3bwsA1 HIS 446 HE1 -0.05 0.02 0.07 -0.04 7.75 7.74 3bwsA1 GLN 447 H 0.03 0.32 0.07 -0.55 8.47 8.34 3bwsA1 GLN 447 HA 0.05 0.14 0.81 -0.75 4.36 4.60 3bwsA1 GLN 447 HB2 0.05 0.04 -0.09 -0.04 2.15 2.10 3bwsA1 GLN 447 HB3 0.03 0.20 -0.42 -0.04 2.02 1.80 3bwsA1 GLN 447 HG2 0.03 -0.10 -0.25 -0.04 2.40 2.04 3bwsA1 GLN 447 HG3 0.06 -0.07 -0.47 -0.04 2.39 1.87 3bwsA1 GLN 447 HE21 0.03 0.01 -0.14 -0.04 6.97 6.83 3bwsA1 GLN 447 HE22 0.06 -0.13 -0.17 -0.04 7.69 7.41 3bwsA1 ILE 448 H 0.08 0.65 0.30 -0.55 8.25 8.74 3bwsA1 ILE 448 HA 0.08 0.15 0.97 -0.75 4.18 4.63 3bwsA1 ILE 448 HB 0.06 0.03 -0.06 -0.04 1.89 1.89 3bwsA1 ILE 448 HG12 0.13 0.14 -0.01 -0.04 1.49 1.70 3bwsA1 ILE 448 HG13 0.19 -0.12 -0.14 -0.04 1.21 1.09 3bwsA1 ILE 448 HG23 0.03 -0.01 -0.24 -0.04 0.93 0.67 3bwsA1 ILE 448 HD13 0.05 -0.01 -0.22 -0.04 0.88 0.67 3bwsA1 ARG 449 H 0.11 0.51 0.28 -0.55 8.46 8.81 3bwsA1 ARG 449 HA 0.01 0.28 1.03 -0.75 4.34 4.90 3bwsA1 ARG 449 HB2 0.22 -0.08 0.06 -0.04 1.90 2.06 3bwsA1 ARG 449 HB3 -0.03 0.05 -0.04 -0.04 1.80 1.74 3bwsA1 ARG 449 HG2 0.21 0.10 -0.08 -0.04 1.67 1.86 3bwsA1 ARG 449 HG3 0.17 -0.09 -0.24 -0.04 1.67 1.46 3bwsA1 ARG 449 HD2 0.37 -0.06 -0.10 -0.04 3.22 3.39 3bwsA1 ARG 449 HD3 0.25 0.08 -0.10 -0.04 3.22 3.40 3bwsA1 VAL 450 H -0.39 0.79 0.37 -0.55 8.24 8.46 3bwsA1 VAL 450 HA -0.04 0.19 0.99 -0.75 4.13 4.51 3bwsA1 VAL 450 HB -0.29 -0.13 0.20 -0.04 2.12 1.86 3bwsA1 VAL 450 HG13 -0.10 0.01 -0.11 -0.04 0.97 0.72 3bwsA1 VAL 450 HG23 0.07 0.02 -0.20 -0.04 0.95 0.79 3bwsA1 TYR 451 H 0.22 0.75 0.39 -0.55 8.29 9.10 3bwsA1 TYR 451 HA 0.03 0.29 1.00 -0.75 4.56 5.12 3bwsA1 TYR 451 HB2 0.17 -0.07 -0.08 -0.04 3.06 3.05 3bwsA1 TYR 451 HB3 0.04 -0.05 -0.27 -0.04 2.98 2.66 3bwsA1 TYR 451 HD2 0.06 0.07 -0.35 -0.04 7.15 6.89 3bwsA1 TYR 451 HE2 0.21 0.02 -0.19 -0.04 6.85 6.84 3bwsA1 ARG 452 H 0.17 0.53 0.28 -0.55 8.46 8.88 3bwsA1 ARG 452 HA 0.10 0.31 1.14 -0.75 4.34 5.15 3bwsA1 ARG 452 HB2 0.16 -0.01 -0.05 -0.04 1.90 1.97 3bwsA1 ARG 452 HB3 0.04 -0.03 0.09 -0.04 1.80 1.86 3bwsA1 ARG 452 HG2 -0.06 0.03 -0.15 -0.04 1.67 1.45 3bwsA1 ARG 452 HG3 -0.31 0.12 0.09 -0.04 1.67 1.52 3bwsA1 ARG 452 HD2 -0.05 -0.00 -0.04 -0.04 3.22 3.09 3bwsA1 ARG 452 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3bwsA1 ARG 453 H 0.04 0.62 0.30 -0.55 8.46 8.87 3bwsA1 ARG 453 HA -0.35 0.09 0.74 -0.75 4.34 4.06 3bwsA1 ARG 453 HB2 0.17 -0.05 0.07 -0.04 1.90 2.05 3bwsA1 ARG 453 HB3 0.06 0.06 0.18 -0.04 1.80 2.07 3bwsA1 ARG 453 HG2 0.19 0.19 -0.16 -0.04 1.67 1.86 3bwsA1 ARG 453 HG3 -0.16 -0.06 0.01 -0.04 1.67 1.43 3bwsA1 ARG 453 HD2 0.40 -0.09 -0.02 -0.04 3.22 3.46 3bwsA1 ARG 453 HD3 -0.27 0.17 0.02 -0.04 3.22 3.10 3bwsA1 ASP 454 H -0.16 0.70 0.40 -0.55 8.40 8.80 3bwsA1 ASP 454 HA -0.01 -0.02 0.48 -0.75 4.63 4.32 3bwsA1 ASP 454 HB2 -0.02 -0.01 0.19 -0.04 2.71 2.83 3bwsA1 ASP 454 HB3 -0.01 -0.03 0.00 -0.04 2.70 2.62 3bwsA1 GLY 455 H -0.02 0.12 0.19 -0.55 8.43 8.17 3bwsA1 GLY 455 HA2 -0.12 -0.01 0.34 -0.51 4.01 3.71 3bwsA1 GLY 455 HA3 -0.12 0.12 0.43 -0.51 4.01 3.93 3bwsA1 PHE 456 H 0.12 0.41 -0.39 -0.55 8.34 7.92 3bwsA1 PHE 456 HA -0.05 0.18 0.63 -0.75 4.62 4.64 3bwsA1 PHE 456 HB2 -0.04 0.14 -0.10 -0.04 3.15 3.11 3bwsA1 PHE 456 HB3 -0.06 -0.06 -0.14 -0.04 3.06 2.77 3bwsA1 PHE 456 HD2 -0.01 0.15 -0.14 -0.04 7.28 7.24 3bwsA1 PHE 456 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 3bwsA1 PHE 456 HZ -0.02 -0.06 -0.03 -0.04 7.32 7.18