============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. HIS 2 0.900 61.538 22.831 33.464 -99.200 -91.000 TRP 25 1.040 41.456 9.763 16.417 -99.200 -91.000 TRP6 25 1.020 42.531 11.815 16.928 -99.200 -91.000 PHE 33 1.000 42.495 15.938 7.534 -99.200 -91.000 PHE 41 1.000 46.054 13.762 19.800 -99.200 -91.000 PHE 46 1.000 47.798 8.740 31.598 -99.200 -91.000 PHE 47 1.000 45.943 7.187 27.161 -99.200 -91.000 TYR 54 0.840 50.918 0.102 34.712 -99.200 -91.000 HIS 57 0.900 52.344 -7.615 25.415 -99.200 -91.000 TRP 105 1.040 25.763 32.213 16.762 -99.200 -91.000 TRP6 105 1.020 26.990 32.085 18.785 -99.200 -91.000 TYR 109 0.840 21.672 22.077 9.212 -99.200 -91.000 PHE 114 1.000 23.641 28.017 19.486 -99.200 -91.000 HIS 120 0.900 35.176 39.698 28.951 -99.200 -91.000 TYR 121 0.840 37.560 38.310 37.371 -99.200 -91.000 HIS 122 0.900 41.818 44.902 37.758 -99.200 -91.000 PHE 139 1.000 15.172 30.517 14.975 -99.200 -91.000 TYR 148 0.840 16.725 40.961 33.862 -99.200 -91.000 PHE 155 1.000 26.040 37.633 34.741 -99.200 -91.000 PHE 158 1.000 29.641 30.715 36.631 -99.200 -91.000 PHE 168 1.000 24.810 42.901 32.077 -99.200 -91.000 HIS 191 0.900 25.142 45.421 15.414 -99.200 -91.000 PHE 201 1.000 31.493 48.829 0.673 -99.200 -91.000 TYR 219 0.840 23.538 30.421 -13.010 -99.200 -91.000 PHE 220 1.000 28.903 30.892 -10.070 -99.200 -91.000 HIS 227 0.900 30.844 22.910 -6.050 -99.200 -91.000 TRP 241 1.040 27.007 41.776 13.074 -99.200 -91.000 TRP6 241 1.020 27.940 41.764 15.270 -99.200 -91.000 TYR 245 0.840 37.019 41.590 3.093 -99.200 -91.000 TRP 254 1.040 36.986 38.329 -13.467 -99.200 -91.000 TRP6 254 1.020 35.226 39.754 -12.769 -99.200 -91.000 HIS 272 0.900 24.846 47.860 -14.870 -99.200 -91.000 PHE 287 1.000 37.770 50.034 6.715 -99.200 -91.000 PHE 291 1.000 35.196 44.690 11.488 -99.200 -91.000 PHE 304 1.000 44.824 50.016 21.922 -99.200 -91.000 TRP 341 1.040 32.500 52.895 16.209 -99.200 -91.000 TRP6 341 1.020 34.433 52.224 15.040 -99.200 -91.000 TRP 348 1.040 30.510 53.365 30.607 -99.200 -91.000 TRP6 348 1.020 31.346 52.616 32.694 -99.200 -91.000 HIS 349 0.900 32.480 53.022 23.740 -99.200 -91.000 TYR 350 0.840 34.209 59.786 22.931 -99.200 -91.000 PHE 353 1.000 42.428 58.316 22.610 -99.200 -91.000 PHE 354 1.000 41.830 61.877 30.805 -99.200 -91.000 PHE 355 1.000 40.565 56.239 33.222 -99.200 -91.000 TYR 356 0.840 47.561 53.584 24.930 -99.200 -91.000 HIS 361 0.900 50.454 63.442 22.739 -99.200 -91.000 PHE 372 1.000 32.323 57.293 33.533 -99.200 -91.000 PHE 387 1.000 28.009 51.354 58.660 -99.200 -91.000 PHE 404 1.000 65.769 49.300 61.321 -99.200 -91.000 PHE 405 1.000 67.353 50.561 56.694 -99.200 -91.000 PHE 406 1.000 63.926 55.479 53.617 -99.200 -91.000 PHE 425 1.000 40.399 63.933 35.372 -99.200 -91.000 PHE 427 1.000 49.562 65.410 42.108 -99.200 -91.000 TYR 428 0.840 45.886 59.586 33.650 -99.200 -91.000 PHE 439 1.000 51.885 52.522 27.915 -99.200 -91.000 TRP 443 1.040 51.952 54.454 33.126 -99.200 -91.000 TRP6 443 1.020 50.340 55.747 34.274 -99.200 -91.000 TRP 444 1.040 46.003 53.214 34.153 -99.200 -91.000 TRP6 444 1.020 45.580 55.195 35.368 -99.200 -91.000 TYR 451 0.840 47.959 58.707 39.270 -99.200 -91.000 PHE 475 1.000 30.867 31.962 23.150 -99.200 -91.000 PHE 499 1.000 34.038 28.133 35.420 -99.200 -91.000 PHE 503 1.000 40.248 27.379 37.114 -99.200 -91.000 TYR 504 0.840 41.262 22.908 32.691 -99.200 -91.000 PHE 507 1.000 41.656 32.134 37.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bw3A1 SER 76 HA 0.05 -0.05 0.12 -0.75 4.49 3.85 2bw3A1 SER 76 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 2bw3A1 SER 76 HB3 0.00 -0.02 0.14 -0.04 3.93 4.01 2bw3A1 HIS 77 H 0.25 0.17 0.03 -0.55 8.41 8.31 2bw3A1 HIS 77 HA -0.00 0.20 0.45 -0.75 4.63 4.52 2bw3A1 HIS 77 HB2 0.00 -0.07 0.10 -0.04 3.26 3.26 2bw3A1 HIS 77 HB3 0.00 0.07 0.00 -0.04 3.20 3.23 2bw3A1 HIS 77 HD2 0.00 0.08 -0.05 -0.04 6.97 6.95 2bw3A1 HIS 77 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 2bw3A1 GLN 79 HA 0.00 -0.12 0.36 -0.75 4.36 3.85 2bw3A1 GLN 79 HB2 -0.02 0.01 0.11 -0.04 2.15 2.22 2bw3A1 GLN 79 HB3 -0.04 0.05 0.06 -0.04 2.02 2.04 2bw3A1 GLN 79 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 2bw3A1 GLN 79 HG3 -0.01 -0.16 -0.13 -0.04 2.39 2.04 2bw3A1 GLN 79 HE21 -0.00 -0.00 0.05 -0.04 6.97 6.98 2bw3A1 GLN 79 HE22 -0.01 0.04 0.05 -0.04 7.69 7.74 2bw3A1 SER 80 H 0.01 0.03 0.11 -0.55 8.46 8.06 2bw3A1 SER 80 HA 0.04 0.14 0.35 -0.75 4.49 4.26 2bw3A1 SER 80 HB2 0.02 0.02 -0.04 -0.04 3.95 3.91 2bw3A1 SER 80 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 2bw3A1 ARG 81 H 0.00 -0.04 -0.19 -0.55 8.46 7.68 2bw3A1 ARG 81 HA -0.01 -0.04 0.27 -0.75 4.34 3.80 2bw3A1 ARG 81 HB2 0.04 0.25 0.22 -0.04 1.90 2.37 2bw3A1 ARG 81 HB3 -0.00 -0.06 0.04 -0.04 1.80 1.73 2bw3A1 ARG 81 HG2 -0.05 -0.10 -0.12 -0.04 1.67 1.36 2bw3A1 ARG 81 HG3 -0.04 0.38 -0.46 -0.04 1.67 1.51 2bw3A1 ARG 81 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.07 2bw3A1 ARG 81 HD3 -0.11 -0.08 -0.06 -0.04 3.22 2.94 2bw3A1 GLU 82 H 0.00 0.01 0.05 -0.55 8.60 8.11 2bw3A1 GLU 82 HA 0.01 0.14 0.56 -0.75 4.29 4.24 2bw3A1 GLU 82 HB2 0.00 -0.06 0.07 -0.04 2.09 2.07 2bw3A1 GLU 82 HB3 0.00 0.06 -0.07 -0.04 1.99 1.94 2bw3A1 GLU 82 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.27 2bw3A1 GLU 82 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 2bw3A1 LEU 83 H 0.01 0.15 0.16 -0.55 8.37 8.14 2bw3A1 LEU 83 HA 0.00 0.15 0.79 -0.75 4.35 4.53 2bw3A1 LEU 83 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 2bw3A1 LEU 83 HB3 0.01 0.05 -0.03 -0.04 1.64 1.62 2bw3A1 LEU 83 HG 0.01 -0.00 -0.02 -0.04 1.64 1.59 2bw3A1 LEU 83 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 2bw3A1 LEU 83 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2bw3A1 LYS 84 H -0.00 0.15 0.10 -0.55 8.42 8.11 2bw3A1 LYS 84 HA 0.00 0.08 0.60 -0.75 4.32 4.25 2bw3A1 LYS 84 HB2 -0.00 -0.02 0.01 -0.04 1.87 1.82 2bw3A1 LYS 84 HB3 -0.00 0.03 -0.05 -0.04 1.79 1.72 2bw3A1 LYS 84 HG2 -0.00 0.02 -0.07 -0.04 1.46 1.37 2bw3A1 LYS 84 HG3 -0.01 0.03 0.05 -0.04 1.46 1.48 2bw3A1 LYS 84 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2bw3A1 LYS 84 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2bw3A1 LYS 84 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2bw3A1 LYS 84 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2bw3A1 THR 85 H 0.00 0.16 0.16 -0.55 8.28 8.05 2bw3A1 THR 85 HA 0.01 0.10 0.70 -0.75 4.39 4.45 2bw3A1 THR 85 HB 0.01 -0.04 0.16 -0.04 4.32 4.40 2bw3A1 THR 85 HG23 0.01 0.05 -0.05 -0.04 1.22 1.18 2bw3A1 VAL 86 H 0.01 0.13 0.09 -0.55 8.24 7.93 2bw3A1 VAL 86 HA 0.00 0.09 0.42 -0.75 4.13 3.89 2bw3A1 VAL 86 HB 0.00 -0.13 0.12 -0.04 2.12 2.08 2bw3A1 VAL 86 HG13 0.00 0.04 -0.00 -0.04 0.97 0.97 2bw3A1 VAL 86 HG23 0.01 0.03 -0.11 -0.04 0.95 0.85 2bw3A1 SER 87 H 0.00 0.09 0.15 -0.55 8.46 8.16 2bw3A1 SER 87 HA 0.01 0.21 0.48 -0.75 4.49 4.42 2bw3A1 SER 87 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 2bw3A1 SER 87 HB3 0.00 0.14 0.15 -0.04 3.93 4.18 2bw3A1 ALA 88 H 0.01 0.20 0.19 -0.55 8.40 8.25 2bw3A1 ALA 88 HA 0.01 0.15 0.36 -0.75 4.34 4.10 2bw3A1 ALA 88 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2bw3A1 ASP 89 H 0.01 0.08 -0.15 -0.55 8.40 7.80 2bw3A1 ASP 89 HA 0.01 0.13 0.39 -0.75 4.63 4.40 2bw3A1 ASP 89 HB2 0.01 -0.04 0.04 -0.04 2.71 2.67 2bw3A1 ASP 89 HB3 0.01 0.07 -0.07 -0.04 2.70 2.67 2bw3A1 CYS 90 H 0.01 0.10 -0.35 -0.55 8.50 7.72 2bw3A1 CYS 90 HA 0.01 0.10 0.52 -0.75 4.58 4.46 2bw3A1 CYS 90 HB2 0.00 -0.04 0.10 -0.04 2.97 2.99 2bw3A1 CYS 90 HB3 0.01 0.10 0.10 -0.04 2.97 3.14 2bw3A1 LYS 91 H 0.01 0.57 -0.13 -0.55 8.42 8.32 2bw3A1 LYS 91 HA 0.03 0.04 0.31 -0.75 4.32 3.94 2bw3A1 LYS 91 HB2 0.02 0.03 0.02 -0.04 1.87 1.89 2bw3A1 LYS 91 HB3 0.02 0.13 0.15 -0.04 1.79 2.04 2bw3A1 LYS 91 HG2 0.02 0.00 -0.03 -0.04 1.46 1.41 2bw3A1 LYS 91 HG3 0.02 -0.01 -0.21 -0.04 1.46 1.23 2bw3A1 LYS 91 HD2 0.03 -0.06 0.05 -0.04 1.69 1.68 2bw3A1 LYS 91 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 2bw3A1 LYS 91 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 2bw3A1 LYS 91 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 2bw3A1 LYS 92 H 0.02 0.37 -0.29 -0.55 8.42 7.96 2bw3A1 LYS 92 HA 0.02 0.04 0.39 -0.75 4.32 4.02 2bw3A1 LYS 92 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 2bw3A1 LYS 92 HB3 0.02 0.08 0.10 -0.04 1.79 1.95 2bw3A1 LYS 92 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 2bw3A1 LYS 92 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 2bw3A1 LYS 92 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 2bw3A1 LYS 92 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2bw3A1 LYS 92 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2bw3A1 LYS 92 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2bw3A1 GLU 93 H 0.02 0.45 -0.18 -0.55 8.60 8.35 2bw3A1 GLU 93 HA 0.03 0.01 0.53 -0.75 4.29 4.10 2bw3A1 GLU 93 HB2 0.02 0.05 0.17 -0.04 2.09 2.29 2bw3A1 GLU 93 HB3 0.02 0.09 0.16 -0.04 1.99 2.22 2bw3A1 GLU 93 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 2bw3A1 GLU 93 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 2bw3A1 ALA 94 H 0.03 0.56 -0.22 -0.55 8.40 8.23 2bw3A1 ALA 94 HA 0.05 0.01 0.35 -0.75 4.34 3.99 2bw3A1 ALA 94 HB3 0.05 0.05 0.07 -0.04 1.41 1.54 2bw3A1 ILE 95 H 0.05 0.49 -0.08 -0.55 8.25 8.16 2bw3A1 ILE 95 HA 0.08 0.03 0.49 -0.75 4.18 4.04 2bw3A1 ILE 95 HB 0.04 0.05 0.13 -0.04 1.89 2.08 2bw3A1 ILE 95 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.41 2bw3A1 ILE 95 HG13 0.05 -0.01 0.07 -0.04 1.21 1.28 2bw3A1 ILE 95 HG23 0.03 0.08 0.05 -0.04 0.93 1.05 2bw3A1 ILE 95 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.85 2bw3A1 GLU 96 H 0.05 0.44 -0.23 -0.55 8.60 8.31 2bw3A1 GLU 96 HA 0.05 0.01 0.49 -0.75 4.29 4.09 2bw3A1 GLU 96 HB2 0.04 0.14 0.20 -0.04 2.09 2.43 2bw3A1 GLU 96 HB3 0.04 -0.06 0.04 -0.04 1.99 1.98 2bw3A1 GLU 96 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 2bw3A1 GLU 96 HG3 0.03 0.13 0.10 -0.04 2.34 2.56 2bw3A1 LYS 97 H 0.07 0.60 -0.11 -0.55 8.42 8.42 2bw3A1 LYS 97 HA 0.08 0.00 0.46 -0.75 4.32 4.11 2bw3A1 LYS 97 HB2 0.06 0.12 0.15 -0.04 1.87 2.17 2bw3A1 LYS 97 HB3 0.05 -0.04 0.02 -0.04 1.79 1.79 2bw3A1 LYS 97 HG2 0.04 0.17 0.06 -0.04 1.46 1.68 2bw3A1 LYS 97 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.39 2bw3A1 LYS 97 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2bw3A1 LYS 97 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 2bw3A1 LYS 97 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2bw3A1 LYS 97 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2bw3A1 CYS 98 H 0.14 0.56 -0.11 -0.55 8.50 8.54 2bw3A1 CYS 98 HA 0.39 0.04 0.47 -0.75 4.58 4.73 2bw3A1 CYS 98 HB2 0.17 0.07 0.17 -0.04 2.97 3.34 2bw3A1 CYS 98 HB3 0.28 -0.05 0.05 -0.04 2.97 3.21 2bw3A1 ALA 99 H 0.13 0.54 -0.19 -0.55 8.40 8.33 2bw3A1 ALA 99 HA 0.12 0.01 0.41 -0.75 4.34 4.13 2bw3A1 ALA 99 HB3 0.08 0.03 0.13 -0.04 1.41 1.60 2bw3A1 GLN 100 H 0.11 0.60 -0.08 -0.55 8.47 8.55 2bw3A1 GLN 100 HA 0.07 -0.01 0.44 -0.75 4.36 4.11 2bw3A1 GLN 100 HB2 0.07 -0.06 0.09 -0.04 2.15 2.22 2bw3A1 GLN 100 HB3 0.07 -0.01 0.12 -0.04 2.02 2.16 2bw3A1 GLN 100 HG2 0.07 -0.07 0.03 -0.04 2.40 2.38 2bw3A1 GLN 100 HG3 0.12 0.19 0.24 -0.04 2.39 2.90 2bw3A1 GLN 100 HE21 0.10 -0.08 -0.05 -0.04 6.97 6.90 2bw3A1 GLN 100 HE22 0.14 0.52 0.15 -0.04 7.69 8.46 2bw3A1 TRP 101 H 0.29 0.39 -0.42 -0.55 7.97 7.69 2bw3A1 TRP 101 HA 0.01 0.02 0.44 -0.75 4.62 4.34 2bw3A1 TRP 101 HB2 0.04 0.02 0.10 -0.04 3.23 3.34 2bw3A1 TRP 101 HB3 0.03 0.12 0.21 -0.04 3.23 3.56 2bw3A1 TRP 101 HD1 0.01 -0.03 -0.03 -0.04 7.22 7.13 2bw3A1 TRP 101 HE1 0.02 0.01 -0.09 -0.04 10.20 10.10 2bw3A1 TRP 101 HE3 -0.01 0.02 0.02 -0.04 7.59 7.57 2bw3A1 TRP 101 HZ2 0.01 -0.01 -0.07 -0.04 7.44 7.33 2bw3A1 TRP 101 HZ3 -0.68 -0.02 -0.19 -0.04 7.13 6.20 2bw3A1 TRP 101 HH2 -0.52 0.05 -0.16 -0.04 7.19 6.52 2bw3A1 VAL 102 H -0.00 0.64 0.02 -0.55 8.24 8.35 2bw3A1 VAL 102 HA -0.72 -0.03 0.32 -0.75 4.13 2.93 2bw3A1 VAL 102 HB -0.51 0.19 0.04 -0.04 2.12 1.80 2bw3A1 VAL 102 HG13 -0.54 0.02 -0.05 -0.04 0.97 0.36 2bw3A1 VAL 102 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 2bw3A1 VAL 103 H -0.03 0.45 -0.33 -0.55 8.24 7.78 2bw3A1 VAL 103 HA -0.09 0.07 0.54 -0.75 4.13 3.90 2bw3A1 VAL 103 HB 0.02 0.04 0.16 -0.04 2.12 2.29 2bw3A1 VAL 103 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 2bw3A1 VAL 103 HG23 0.03 0.01 0.01 -0.04 0.95 0.95 2bw3A1 ARG 104 H 0.02 0.61 0.09 -0.55 8.46 8.62 2bw3A1 ARG 104 HA 0.00 0.01 0.38 -0.75 4.34 3.98 2bw3A1 ARG 104 HB2 0.07 0.12 0.13 -0.04 1.90 2.19 2bw3A1 ARG 104 HB3 0.04 -0.07 0.09 -0.04 1.80 1.82 2bw3A1 ARG 104 HG2 0.03 -0.07 0.06 -0.04 1.67 1.65 2bw3A1 ARG 104 HG3 0.04 0.02 0.18 -0.04 1.67 1.87 2bw3A1 ARG 104 HD2 0.04 -0.08 0.03 -0.04 3.22 3.18 2bw3A1 ARG 104 HD3 0.07 0.05 -0.01 -0.04 3.22 3.29 2bw3A1 ASP 105 H -0.05 0.41 -0.32 -0.55 8.40 7.89 2bw3A1 ASP 105 HA 0.01 0.14 0.81 -0.75 4.63 4.83 2bw3A1 ASP 105 HB2 -0.06 0.16 -0.03 -0.04 2.71 2.74 2bw3A1 ASP 105 HB3 0.06 -0.05 0.03 -0.04 2.70 2.69 2bw3A1 CYS 106 H -0.13 0.19 -0.41 -0.55 8.50 7.61 2bw3A1 CYS 106 HA -0.19 0.14 0.42 -0.75 4.58 4.20 2bw3A1 CYS 106 HB2 -0.08 0.01 -0.11 -0.04 2.97 2.75 2bw3A1 CYS 106 HB3 -0.09 0.07 0.04 -0.04 2.97 2.96 2bw3A1 ARG 107 H -0.41 0.39 0.17 -0.55 8.46 8.06 2bw3A1 ARG 107 HA -0.30 0.19 0.85 -0.75 4.34 4.34 2bw3A1 ARG 107 HB2 -1.05 -0.08 -0.05 -0.04 1.90 0.67 2bw3A1 ARG 107 HB3 -0.70 -0.00 0.01 -0.04 1.80 1.07 2bw3A1 ARG 107 HG2 -0.44 0.01 -0.38 -0.04 1.67 0.82 2bw3A1 ARG 107 HG3 -0.71 -0.04 -0.14 -0.04 1.67 0.73 2bw3A1 ARG 107 HD2 -0.07 -0.07 -0.03 -0.04 3.22 3.00 2bw3A1 ARG 107 HD3 -0.16 0.13 -0.09 -0.04 3.22 3.06 2bw3A1 PRO 108 HA -0.46 0.13 0.57 -0.51 4.44 4.17 2bw3A1 PRO 108 HB2 -0.14 -0.12 0.05 -0.04 2.28 2.02 2bw3A1 PRO 108 HB3 -0.17 0.09 0.10 -0.04 2.02 2.00 2bw3A1 PRO 108 HG2 -0.16 -0.07 0.08 -0.04 2.03 1.84 2bw3A1 PRO 108 HG3 -0.12 0.08 0.08 -0.04 2.03 2.03 2bw3A1 PRO 108 HD2 -0.23 0.13 0.23 -0.04 3.68 3.77 2bw3A1 PRO 108 HD3 -0.19 0.21 0.15 -0.04 3.65 3.78 2bw3A1 PHE 109 H -0.43 0.18 0.18 -0.55 8.34 7.72 2bw3A1 PHE 109 HA -0.16 0.13 0.40 -0.75 4.62 4.24 2bw3A1 PHE 109 HB2 -0.07 -0.02 0.11 -0.04 3.15 3.13 2bw3A1 PHE 109 HB3 -0.06 0.03 0.04 -0.04 3.06 3.04 2bw3A1 PHE 109 HD2 -0.07 -0.01 0.04 -0.04 7.28 7.20 2bw3A1 PHE 109 HE2 -0.06 0.01 0.00 -0.04 7.38 7.30 2bw3A1 PHE 109 HZ -0.05 0.01 -0.01 -0.04 7.32 7.23 2bw3A1 SER 110 H 0.00 0.08 -0.19 -0.55 8.46 7.80 2bw3A1 SER 110 HA 0.03 0.09 0.37 -0.75 4.49 4.22 2bw3A1 SER 110 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 2bw3A1 SER 110 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 2bw3A1 ALA 111 H -0.16 0.47 -0.56 -0.55 8.40 7.61 2bw3A1 ALA 111 HA -0.04 -0.01 0.38 -0.75 4.34 3.92 2bw3A1 ALA 111 HB3 -0.27 0.03 0.05 -0.04 1.41 1.18 2bw3A1 VAL 112 H -0.09 0.41 -0.30 -0.55 8.24 7.71 2bw3A1 VAL 112 HA -0.65 0.10 0.40 -0.75 4.13 3.23 2bw3A1 VAL 112 HB 0.07 -0.01 0.08 -0.04 2.12 2.21 2bw3A1 VAL 112 HG13 0.07 0.07 -0.06 -0.04 0.97 1.01 2bw3A1 VAL 112 HG23 0.22 -0.01 0.04 -0.04 0.95 1.16 2bw3A1 SER 113 H 0.01 0.37 -0.39 -0.55 8.46 7.90 2bw3A1 SER 113 HA 0.12 0.15 0.65 -0.75 4.49 4.66 2bw3A1 SER 113 HB2 0.05 -0.06 0.01 -0.04 3.95 3.91 2bw3A1 SER 113 HB3 0.05 0.08 0.03 -0.04 3.93 4.04 2bw3A1 GLY 114 H 0.09 0.26 -0.17 -0.55 8.43 8.07 2bw3A1 GLY 114 HA2 0.10 0.03 0.39 -0.51 4.01 4.02 2bw3A1 GLY 114 HA3 0.15 -0.01 0.34 -0.51 4.01 3.98 2bw3A1 SER 115 H 0.09 0.15 0.21 -0.55 8.46 8.36 2bw3A1 SER 115 HA 0.09 0.16 0.51 -0.75 4.49 4.50 2bw3A1 SER 115 HB2 0.05 0.05 0.06 -0.04 3.95 4.06 2bw3A1 SER 115 HB3 0.06 0.07 0.12 -0.04 3.93 4.14 2bw3A1 GLY 116 H 0.12 0.04 -0.11 -0.55 8.43 7.93 2bw3A1 GLY 116 HA2 0.05 0.12 0.43 -0.51 4.01 4.10 2bw3A1 GLY 116 HA3 0.11 0.03 0.25 -0.51 4.01 3.89 2bw3A1 PHE 117 H 0.28 -0.04 -0.33 -0.55 8.34 7.69 2bw3A1 PHE 117 HA 0.07 0.03 0.34 -0.75 4.62 4.31 2bw3A1 PHE 117 HB2 0.15 -0.07 0.10 -0.04 3.15 3.29 2bw3A1 PHE 117 HB3 0.11 0.16 0.04 -0.04 3.06 3.33 2bw3A1 PHE 117 HD2 0.07 0.04 -0.09 -0.04 7.28 7.26 2bw3A1 PHE 117 HE2 -0.37 -0.03 -0.02 -0.04 7.38 6.92 2bw3A1 PHE 117 HZ -0.18 -0.07 -0.03 -0.04 7.32 7.00 2bw3A1 ILE 118 H 0.20 0.48 -0.21 -0.55 8.25 8.17 2bw3A1 ILE 118 HA -0.08 -0.00 0.33 -0.75 4.18 3.68 2bw3A1 ILE 118 HB 0.08 0.04 0.12 -0.04 1.89 2.09 2bw3A1 ILE 118 HG12 0.15 -0.07 0.01 -0.04 1.49 1.54 2bw3A1 ILE 118 HG13 0.27 0.12 -0.06 -0.04 1.21 1.50 2bw3A1 ILE 118 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.78 2bw3A1 ILE 118 HD13 0.11 -0.03 -0.06 -0.04 0.88 0.86 2bw3A1 ASP 119 H 0.01 0.45 -0.27 -0.55 8.40 8.04 2bw3A1 ASP 119 HA -0.02 -0.01 0.33 -0.75 4.63 4.18 2bw3A1 ASP 119 HB2 -0.01 0.12 0.17 -0.04 2.71 2.94 2bw3A1 ASP 119 HB3 -0.03 -0.07 0.13 -0.04 2.70 2.68 2bw3A1 ILE 121 HA -0.01 -0.14 0.32 -0.75 4.18 3.60 2bw3A1 ILE 121 HB -0.26 0.13 0.10 -0.04 1.89 1.82 2bw3A1 ILE 121 HG12 -1.23 0.27 0.06 -0.04 1.49 0.55 2bw3A1 ILE 121 HG13 -0.70 -0.05 -0.01 -0.04 1.21 0.41 2bw3A1 ILE 121 HG23 -0.08 -0.04 -0.10 -0.04 0.93 0.68 2bw3A1 ILE 121 HD13 -0.29 -0.04 0.04 -0.04 0.88 0.55 2bw3A1 LYS 122 H -0.06 0.67 -0.70 -0.55 8.42 7.78 2bw3A1 LYS 122 HA -0.03 -0.05 0.41 -0.75 4.32 3.89 2bw3A1 LYS 122 HB2 -0.01 0.19 0.16 -0.04 1.87 2.16 2bw3A1 LYS 122 HB3 -0.01 -0.08 0.03 -0.04 1.79 1.69 2bw3A1 LYS 122 HG2 -0.01 -0.11 0.02 -0.04 1.46 1.32 2bw3A1 LYS 122 HG3 -0.02 0.32 0.04 -0.04 1.46 1.76 2bw3A1 LYS 122 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 2bw3A1 LYS 122 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 2bw3A1 LYS 122 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.87 2bw3A1 LYS 122 HE3 0.01 0.02 -0.09 -0.04 2.99 2.89 2bw3A1 PHE 123 H 0.03 0.54 0.27 -0.55 8.34 8.63 2bw3A1 PHE 123 HA -0.14 0.04 0.49 -0.75 4.62 4.26 2bw3A1 PHE 123 HB2 -0.21 0.07 0.11 -0.04 3.15 3.08 2bw3A1 PHE 123 HB3 -0.40 0.06 0.05 -0.04 3.06 2.73 2bw3A1 PHE 123 HD2 -0.85 0.01 -0.07 -0.04 7.28 6.33 2bw3A1 PHE 123 HE2 -0.31 0.01 -0.07 -0.04 7.38 6.97 2bw3A1 PHE 123 HZ -0.10 0.01 -0.05 -0.04 7.32 7.13 2bw3A1 PHE 124 H -0.13 0.24 -0.15 -0.55 8.34 7.74 2bw3A1 PHE 124 HA -0.43 0.02 0.46 -0.75 4.62 3.92 2bw3A1 PHE 124 HB2 -0.10 0.12 0.11 -0.04 3.15 3.24 2bw3A1 PHE 124 HB3 -0.11 -0.04 0.03 -0.04 3.06 2.90 2bw3A1 PHE 124 HD2 -0.07 0.02 0.01 -0.04 7.28 7.20 2bw3A1 PHE 124 HE2 0.09 0.03 -0.07 -0.04 7.38 7.39 2bw3A1 PHE 124 HZ 0.09 0.02 -0.05 -0.04 7.32 7.34 2bw3A1 ILE 125 H -0.04 0.58 -0.25 -0.55 8.25 7.99 2bw3A1 ILE 125 HA -0.03 -0.02 0.42 -0.75 4.18 3.79 2bw3A1 ILE 125 HB -0.04 0.20 0.18 -0.04 1.89 2.19 2bw3A1 ILE 125 HG12 -0.02 -0.10 0.01 -0.04 1.49 1.35 2bw3A1 ILE 125 HG13 -0.02 0.14 0.03 -0.04 1.21 1.31 2bw3A1 ILE 125 HG23 -0.03 -0.03 -0.08 -0.04 0.93 0.75 2bw3A1 ILE 125 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.75 2bw3A1 LYS 126 H -0.15 0.51 -0.18 -0.55 8.42 8.05 2bw3A1 LYS 126 HA -0.09 -0.03 0.34 -0.75 4.32 3.79 2bw3A1 LYS 126 HB2 -0.08 0.02 0.14 -0.04 1.87 1.91 2bw3A1 LYS 126 HB3 -0.24 0.19 0.27 -0.04 1.79 1.97 2bw3A1 LYS 126 HG2 -0.11 -0.01 -0.18 -0.04 1.46 1.12 2bw3A1 LYS 126 HG3 -0.07 -0.06 0.04 -0.04 1.46 1.33 2bw3A1 LYS 126 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 2bw3A1 LYS 126 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2bw3A1 LYS 126 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2bw3A1 LYS 126 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2bw3A1 VAL 127 H -0.36 0.49 -0.19 -0.55 8.24 7.62 2bw3A1 VAL 127 HA -0.01 0.00 0.37 -0.75 4.13 3.73 2bw3A1 VAL 127 HB -0.15 0.15 0.16 -0.04 2.12 2.24 2bw3A1 VAL 127 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2bw3A1 VAL 127 HG23 -0.69 0.03 -0.01 -0.04 0.95 0.24 2bw3A1 LYS 128 H -0.05 0.54 -0.18 -0.55 8.42 8.18 2bw3A1 ALA 129 H -0.05 0.52 -0.21 -0.55 8.40 8.12 2bw3A1 ALA 129 HA -0.04 -0.04 0.37 -0.75 4.34 3.87 2bw3A1 ALA 129 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 2bw3A1 GLU 130 H -0.06 0.40 -0.24 -0.55 8.60 8.15 2bw3A1 GLU 130 HA -0.16 0.08 0.62 -0.75 4.29 4.07 2bw3A1 GLU 130 HB2 -0.16 -0.03 0.07 -0.04 2.09 1.93 2bw3A1 GLU 130 HB3 -0.18 0.07 0.15 -0.04 1.99 1.99 2bw3A1 GLU 130 HG2 -1.15 0.00 -0.25 -0.04 2.34 0.91 2bw3A1 GLU 130 HG3 -0.36 -0.04 0.05 -0.04 2.34 1.95 2bw3A1 TYR 131 H 0.08 0.66 0.08 -0.55 8.29 8.56 2bw3A1 TYR 131 HA -0.02 0.16 0.94 -0.75 4.56 4.89 2bw3A1 TYR 131 HB2 -0.03 0.11 0.00 -0.04 3.06 3.10 2bw3A1 TYR 131 HB3 -0.01 -0.10 0.04 -0.04 2.98 2.87 2bw3A1 TYR 131 HD2 -0.03 0.10 0.05 -0.04 7.15 7.23 2bw3A1 TYR 131 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 2bw3A1 GLY 132 H 0.01 0.55 -0.05 -0.55 8.43 8.38 2bw3A1 GLY 132 HA2 -0.05 0.05 0.36 -0.51 4.01 3.86 2bw3A1 GLY 132 HA3 -0.03 0.03 0.59 -0.51 4.01 4.09 2bw3A1 GLU 133 H -0.23 0.08 0.14 -0.55 8.60 8.05 2bw3A1 GLU 133 HA -0.11 0.17 0.34 -0.75 4.29 3.94 2bw3A1 GLU 133 HB2 -0.18 0.01 0.08 -0.04 2.09 1.96 2bw3A1 GLU 133 HB3 -0.15 0.00 0.08 -0.04 1.99 1.89 2bw3A1 GLU 133 HG2 -0.43 -0.03 0.14 -0.04 2.34 1.98 2bw3A1 GLU 133 HG3 -1.29 0.02 -0.01 -0.04 2.34 1.02 2bw3A1 HIS 134 H -0.33 0.10 -0.16 -0.55 8.41 7.47 2bw3A1 HIS 134 HA -0.00 0.14 0.48 -0.75 4.63 4.50 2bw3A1 HIS 134 HB2 0.01 0.05 0.14 -0.04 3.26 3.42 2bw3A1 HIS 134 HB3 0.00 -0.00 0.11 -0.04 3.20 3.27 2bw3A1 HIS 134 HD2 -0.00 0.07 -0.12 -0.04 6.97 6.87 2bw3A1 HIS 134 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 2bw3A1 VAL 135 H 0.00 0.44 -0.26 -0.55 8.24 7.87 2bw3A1 VAL 135 HA -0.00 0.10 0.52 -0.75 4.13 4.00 2bw3A1 VAL 135 HB -0.03 0.01 -0.03 -0.04 2.12 2.02 2bw3A1 VAL 135 HG13 -0.09 -0.03 -0.30 -0.04 0.97 0.52 2bw3A1 VAL 135 HG23 -0.00 0.06 -0.19 -0.04 0.95 0.78 2bw3A1 ASN 136 H -0.03 0.19 0.09 -0.55 8.53 8.23 2bw3A1 ASN 136 HA -0.01 0.08 0.59 -0.75 4.76 4.68 2bw3A1 ASN 136 HB2 -0.01 0.09 0.13 -0.04 2.88 3.05 2bw3A1 ASN 136 HB3 -0.03 0.02 0.21 -0.04 2.79 2.95 2bw3A1 ASN 136 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 2bw3A1 ASN 136 HD22 -0.01 0.06 0.03 -0.04 7.74 7.77 2bw3A1 VAL 137 H -0.03 0.31 0.16 -0.55 8.24 8.14 2bw3A1 VAL 137 HA -0.04 0.11 0.42 -0.75 4.13 3.86 2bw3A1 VAL 137 HB -0.06 -0.03 0.11 -0.04 2.12 2.10 2bw3A1 VAL 137 HG13 -0.14 0.01 -0.11 -0.04 0.97 0.69 2bw3A1 VAL 137 HG23 -0.07 0.08 0.01 -0.04 0.95 0.92 2bw3A1 GLU 138 H -0.02 0.07 -0.04 -0.55 8.60 8.06 2bw3A1 GLU 138 HA -0.02 0.13 0.39 -0.75 4.29 4.04 2bw3A1 GLU 138 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.06 2bw3A1 GLU 138 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 2bw3A1 GLU 138 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 2bw3A1 GLU 138 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 2bw3A1 GLU 139 H -0.01 -0.02 -0.46 -0.55 8.60 7.56 2bw3A1 GLU 139 HA 0.00 0.10 0.39 -0.75 4.29 4.02 2bw3A1 GLU 139 HB2 -0.01 -0.11 0.02 -0.04 2.09 1.95 2bw3A1 GLU 139 HB3 -0.01 0.10 0.00 -0.04 1.99 2.04 2bw3A1 GLU 139 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.22 2bw3A1 GLU 139 HG3 -0.00 0.06 -0.11 -0.04 2.34 2.24 2bw3A1 LEU 140 H -0.01 0.28 -0.07 -0.55 8.37 8.02 2bw3A1 LEU 140 HA 0.03 -0.00 0.44 -0.75 4.35 4.06 2bw3A1 LEU 140 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.60 2bw3A1 LEU 140 HB3 0.02 0.00 0.14 -0.04 1.64 1.76 2bw3A1 LEU 140 HG 0.30 0.04 -0.37 -0.04 1.64 1.57 2bw3A1 LEU 140 HD13 0.17 -0.01 -0.02 -0.04 0.93 1.03 2bw3A1 LEU 140 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.92 2bw3A1 LEU 141 H 0.02 0.45 -0.20 -0.55 8.37 8.09 2bw3A1 LEU 141 HA 0.14 0.03 0.49 -0.75 4.35 4.26 2bw3A1 LEU 141 HB2 0.00 0.03 0.06 -0.04 1.64 1.70 2bw3A1 LEU 141 HB3 0.03 0.10 -0.05 -0.04 1.64 1.67 2bw3A1 LEU 141 HG -0.09 0.05 0.02 -0.04 1.64 1.57 2bw3A1 LEU 141 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.74 2bw3A1 LEU 141 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 2bw3A1 PRO 142 HA 0.03 0.09 0.56 -0.51 4.44 4.60 2bw3A1 PRO 142 HB2 0.03 -0.03 -0.00 -0.04 2.28 2.23 2bw3A1 PRO 142 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2bw3A1 PRO 142 HG2 0.06 -0.01 -0.01 -0.04 2.03 2.03 2bw3A1 PRO 142 HG3 0.04 0.02 0.03 -0.04 2.03 2.08 2bw3A1 PRO 142 HD2 0.13 0.03 0.20 -0.04 3.68 4.01 2bw3A1 PRO 142 HD3 0.09 0.21 0.18 -0.04 3.65 4.09 2bw3A1 SER 143 H 0.02 0.03 0.18 -0.55 8.46 8.15 2bw3A1 SER 143 HA 0.02 0.25 0.61 -0.75 4.49 4.62 2bw3A1 SER 143 HB2 0.02 0.02 0.15 -0.04 3.95 4.10 2bw3A1 SER 143 HB3 0.02 0.14 0.13 -0.04 3.93 4.18 2bw3A1 PRO 144 HA 0.04 0.12 0.35 -0.51 4.44 4.44 2bw3A1 PRO 144 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 2bw3A1 PRO 144 HB3 0.03 0.10 0.08 -0.04 2.02 2.20 2bw3A1 PRO 144 HG2 0.03 0.08 0.10 -0.04 2.03 2.19 2bw3A1 PRO 144 HG3 0.04 0.12 0.09 -0.04 2.03 2.23 2bw3A1 PRO 144 HD2 0.02 0.07 0.24 -0.04 3.68 3.96 2bw3A1 PRO 144 HD3 0.03 0.26 0.24 -0.04 3.65 4.14 2bw3A1 ILE 145 H 0.02 0.14 -0.19 -0.55 8.25 7.67 2bw3A1 ILE 145 HA 0.01 0.09 0.43 -0.75 4.18 3.96 2bw3A1 ILE 145 HB 0.01 -0.04 0.06 -0.04 1.89 1.88 2bw3A1 ILE 145 HG12 0.01 -0.01 0.06 -0.04 1.49 1.51 2bw3A1 ILE 145 HG13 0.01 0.05 0.03 -0.04 1.21 1.26 2bw3A1 ILE 145 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 2bw3A1 ILE 145 HD13 0.01 0.01 0.00 -0.04 0.88 0.86 2bw3A1 THR 146 H 0.02 0.12 -0.17 -0.55 8.28 7.70 2bw3A1 THR 146 HA 0.01 0.06 0.46 -0.75 4.39 4.16 2bw3A1 THR 146 HB 0.02 0.10 0.13 -0.04 4.32 4.52 2bw3A1 THR 146 HG23 0.01 0.02 -0.04 -0.04 1.22 1.16 2bw3A1 LEU 147 H 0.02 0.43 -0.26 -0.55 8.37 8.01 2bw3A1 LEU 147 HA 0.02 0.05 0.42 -0.75 4.35 4.09 2bw3A1 LEU 147 HB2 0.04 0.11 0.10 -0.04 1.64 1.85 2bw3A1 LEU 147 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.60 2bw3A1 LEU 147 HG 0.04 0.13 -0.15 -0.04 1.64 1.62 2bw3A1 LEU 147 HD13 0.06 0.00 -0.08 -0.04 0.93 0.87 2bw3A1 LEU 147 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2bw3A1 SER 148 H 0.02 0.54 -0.10 -0.55 8.46 8.37 2bw3A1 SER 148 HA 0.02 0.02 0.45 -0.75 4.49 4.22 2bw3A1 SER 148 HB2 0.02 0.09 0.17 -0.04 3.95 4.19 2bw3A1 SER 148 HB3 0.01 0.09 0.20 -0.04 3.93 4.20 2bw3A1 ARG 149 H 0.01 0.55 -0.09 -0.55 8.46 8.37 2bw3A1 ARG 149 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 2bw3A1 ARG 149 HB2 0.00 0.13 0.16 -0.04 1.90 2.15 2bw3A1 ARG 149 HB3 -0.00 -0.03 -0.09 -0.04 1.80 1.64 2bw3A1 ARG 149 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.64 2bw3A1 ARG 149 HG3 0.00 0.06 0.05 -0.04 1.67 1.74 2bw3A1 ARG 149 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 2bw3A1 ARG 149 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.15 2bw3A1 LYS 150 H 0.01 0.55 -0.22 -0.55 8.42 8.20 2bw3A1 LYS 150 HA 0.00 -0.00 0.53 -0.75 4.32 4.09 2bw3A1 LYS 150 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 2bw3A1 LYS 150 HB3 0.01 0.10 0.18 -0.04 1.79 2.04 2bw3A1 LYS 150 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 2bw3A1 LYS 150 HG3 0.02 -0.00 -0.20 -0.04 1.46 1.24 2bw3A1 LYS 150 HD2 0.00 -0.08 0.09 -0.04 1.69 1.66 2bw3A1 LYS 150 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2bw3A1 LYS 150 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 2bw3A1 LYS 150 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2bw3A1 VAL 151 H 0.02 0.63 -0.05 -0.55 8.24 8.30 2bw3A1 VAL 151 HA 0.03 0.03 0.45 -0.75 4.13 3.88 2bw3A1 VAL 151 HB 0.03 0.09 0.19 -0.04 2.12 2.39 2bw3A1 VAL 151 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.80 2bw3A1 VAL 151 HG23 0.05 0.03 0.04 -0.04 0.95 1.02 2bw3A1 THR 152 H 0.01 0.53 -0.12 -0.55 8.28 8.16 2bw3A1 THR 152 HA -0.00 -0.01 0.40 -0.75 4.39 4.03 2bw3A1 THR 152 HB -0.00 0.12 0.20 -0.04 4.32 4.60 2bw3A1 THR 152 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.07 2bw3A1 SER 153 H -0.01 0.64 -0.05 -0.55 8.46 8.50 2bw3A1 SER 153 HA -0.02 0.02 0.40 -0.75 4.49 4.13 2bw3A1 SER 153 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.92 2bw3A1 SER 153 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 2bw3A1 ASP 154 H -0.00 0.69 -0.12 -0.55 8.40 8.41 2bw3A1 ASP 154 HA -0.02 -0.00 0.43 -0.75 4.63 4.28 2bw3A1 ASP 154 HB2 0.02 0.14 0.20 -0.04 2.71 3.03 2bw3A1 ASP 154 HB3 0.01 -0.05 0.01 -0.04 2.70 2.62 2bw3A1 ALA 155 H 0.00 0.60 -0.09 -0.55 8.40 8.36 2bw3A1 ALA 155 HA 0.10 -0.01 0.41 -0.75 4.34 4.09 2bw3A1 ALA 155 HB3 0.09 0.04 0.15 -0.04 1.41 1.65 2bw3A1 LYS 156 H -0.04 0.40 -0.23 -0.55 8.42 8.01 2bw3A1 LYS 156 HA -0.12 0.04 0.45 -0.75 4.32 3.94 2bw3A1 LYS 156 HB2 -0.05 0.15 0.19 -0.04 1.87 2.12 2bw3A1 LYS 156 HB3 -0.06 -0.05 -0.00 -0.04 1.79 1.63 2bw3A1 LYS 156 HG2 -0.11 -0.00 0.05 -0.04 1.46 1.36 2bw3A1 LYS 156 HG3 -0.07 0.11 0.06 -0.04 1.46 1.53 2bw3A1 LYS 156 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.58 2bw3A1 LYS 156 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.58 2bw3A1 LYS 156 HE2 -0.05 -0.04 -0.00 -0.04 2.99 2.85 2bw3A1 LYS 156 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 2bw3A1 GLU 157 H -0.04 0.48 -0.09 -0.55 8.60 8.39 2bw3A1 GLU 157 HA -0.05 -0.00 0.48 -0.75 4.29 3.97 2bw3A1 GLU 157 HB2 -0.06 0.13 0.21 -0.04 2.09 2.32 2bw3A1 GLU 157 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.87 2bw3A1 GLU 157 HG2 -0.03 -0.06 0.06 -0.04 2.34 2.27 2bw3A1 GLU 157 HG3 -0.03 0.25 0.12 -0.04 2.34 2.64 2bw3A1 LYS 158 H -0.11 0.65 -0.05 -0.55 8.42 8.36 2bw3A1 LYS 158 HA -0.30 0.01 0.46 -0.75 4.32 3.73 2bw3A1 LYS 158 HB2 -0.16 0.07 0.09 -0.04 1.87 1.84 2bw3A1 LYS 158 HB3 -1.35 -0.04 0.04 -0.04 1.79 0.41 2bw3A1 LYS 158 HG2 -0.28 0.29 0.05 -0.04 1.46 1.48 2bw3A1 LYS 158 HG3 -0.79 -0.04 -0.01 -0.04 1.46 0.57 2bw3A1 LYS 158 HD2 -0.88 0.00 -0.02 -0.04 1.69 0.75 2bw3A1 LYS 158 HD3 -0.29 -0.06 -0.11 -0.04 1.68 1.18 2bw3A1 LYS 158 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 2bw3A1 LYS 158 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.97 2bw3A1 LYS 159 H 0.02 0.58 -0.17 -0.55 8.42 8.29 2bw3A1 LYS 159 HA 0.11 0.00 0.33 -0.75 4.32 4.01 2bw3A1 LYS 159 HB2 -0.18 0.12 0.20 -0.04 1.87 1.97 2bw3A1 LYS 159 HB3 -0.26 -0.01 0.05 -0.04 1.79 1.53 2bw3A1 LYS 159 HG2 -0.92 -0.07 0.03 -0.04 1.46 0.47 2bw3A1 LYS 159 HG3 -0.34 0.28 0.08 -0.04 1.46 1.44 2bw3A1 LYS 159 HD2 -0.43 -0.05 0.01 -0.04 1.69 1.17 2bw3A1 LYS 159 HD3 -0.94 0.10 0.05 -0.04 1.68 0.86 2bw3A1 LYS 159 HE2 -1.20 -0.00 -0.03 -0.04 2.99 1.71 2bw3A1 LYS 159 HE3 -0.46 -0.09 -0.07 -0.04 2.99 2.33 2bw3A1 ALA 160 H -0.05 0.44 -0.25 -0.55 8.40 8.00 2bw3A1 ALA 160 HA -0.02 0.03 0.44 -0.75 4.34 4.03 2bw3A1 ALA 160 HB3 -0.03 0.02 0.13 -0.04 1.41 1.48 2bw3A1 LEU 161 H -0.03 0.43 -0.14 -0.55 8.37 8.09 2bw3A1 LEU 161 HA 0.00 -0.01 0.42 -0.75 4.35 4.01 2bw3A1 LEU 161 HB2 -0.04 0.07 0.16 -0.04 1.64 1.79 2bw3A1 LEU 161 HB3 -0.03 0.11 0.16 -0.04 1.64 1.84 2bw3A1 LEU 161 HG 0.03 -0.01 -0.05 -0.04 1.64 1.57 2bw3A1 LEU 161 HD13 0.02 -0.02 0.05 -0.04 0.93 0.94 2bw3A1 LEU 161 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 2bw3A1 ILE 162 H 0.06 0.57 -0.14 -0.55 8.25 8.19 2bw3A1 ILE 162 HA 0.04 0.21 1.12 -0.75 4.18 4.80 2bw3A1 ILE 162 HB 0.12 -0.09 0.13 -0.04 1.89 2.01 2bw3A1 ILE 162 HG12 0.24 0.30 0.02 -0.04 1.49 2.01 2bw3A1 ILE 162 HG13 0.25 0.04 -0.19 -0.04 1.21 1.26 2bw3A1 ILE 162 HG23 -0.25 0.00 -0.10 -0.04 0.93 0.55 2bw3A1 ILE 162 HD13 0.42 -0.02 -0.08 -0.04 0.88 1.16 2bw3A1 GLY 163 H 0.04 0.34 -0.34 -0.55 8.43 7.93 2bw3A1 GLY 163 HA2 0.08 0.06 0.41 -0.51 4.01 4.05 2bw3A1 GLY 163 HA3 0.03 0.10 0.35 -0.51 4.01 3.99 2bw3A1 ARG 164 H 0.02 0.21 -0.17 -0.55 8.46 7.97 2bw3A1 ARG 164 HA 0.01 0.11 0.42 -0.75 4.34 4.12 2bw3A1 ARG 164 HB2 0.02 0.02 0.07 -0.04 1.90 1.97 2bw3A1 ARG 164 HB3 0.01 0.01 0.01 -0.04 1.80 1.79 2bw3A1 ARG 164 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 2bw3A1 ARG 164 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 2bw3A1 ARG 164 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2bw3A1 ARG 164 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2bw3A1 GLU 165 H 0.03 0.14 -0.25 -0.55 8.60 7.98 2bw3A1 GLU 165 HA 0.00 0.03 0.40 -0.75 4.29 3.96 2bw3A1 GLU 165 HB2 0.08 -0.03 0.10 -0.04 2.09 2.20 2bw3A1 GLU 165 HB3 0.09 0.21 0.12 -0.04 1.99 2.37 2bw3A1 GLU 165 HG2 0.15 0.01 -0.23 -0.04 2.34 2.23 2bw3A1 GLU 165 HG3 0.13 -0.02 0.01 -0.04 2.34 2.42 2bw3A1 ILE 166 H -0.01 0.55 -0.14 -0.55 8.25 8.10 2bw3A1 ILE 166 HA -0.40 0.01 0.44 -0.75 4.18 3.48 2bw3A1 ILE 166 HB 0.04 0.16 0.14 -0.04 1.89 2.20 2bw3A1 ILE 166 HG12 0.02 -0.06 -0.04 -0.04 1.49 1.36 2bw3A1 ILE 166 HG13 0.11 0.10 -0.01 -0.04 1.21 1.37 2bw3A1 ILE 166 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.69 2bw3A1 ILE 166 HD13 0.18 -0.01 -0.07 -0.04 0.88 0.93 2bw3A1 LYS 167 H -0.01 0.62 -0.04 -0.55 8.42 8.43 2bw3A1 LYS 167 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 2bw3A1 LYS 167 HB2 0.00 0.08 0.12 -0.04 1.87 2.03 2bw3A1 LYS 167 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 2bw3A1 LYS 167 HG2 0.04 -0.01 0.01 -0.04 1.46 1.45 2bw3A1 LYS 167 HG3 0.03 0.16 0.09 -0.04 1.46 1.70 2bw3A1 LYS 167 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.56 2bw3A1 LYS 167 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 2bw3A1 LYS 167 HE2 0.01 -0.12 0.01 -0.04 2.99 2.85 2bw3A1 LYS 167 HE3 0.03 0.23 0.10 -0.04 2.99 3.31 2bw3A1 SER 168 H -0.04 0.54 -0.22 -0.55 8.46 8.19 2bw3A1 SER 168 HA -0.02 0.01 0.48 -0.75 4.49 4.21 2bw3A1 SER 168 HB2 -0.01 0.05 0.11 -0.04 3.95 4.07 2bw3A1 SER 168 HB3 -0.03 0.08 0.17 -0.04 3.93 4.11 2bw3A1 ALA 169 H -0.16 0.51 -0.18 -0.55 8.40 8.03 2bw3A1 ALA 169 HA -0.05 0.02 0.33 -0.75 4.34 3.89 2bw3A1 ALA 169 HB3 -0.33 0.05 0.04 -0.04 1.41 1.13 2bw3A1 VAL 170 H -0.09 0.51 -0.23 -0.55 8.24 7.88 2bw3A1 VAL 170 HA -0.04 -0.03 0.33 -0.75 4.13 3.63 2bw3A1 VAL 170 HB -0.03 0.14 0.15 -0.04 2.12 2.34 2bw3A1 VAL 170 HG13 -0.05 -0.04 -0.17 -0.04 0.97 0.67 2bw3A1 VAL 170 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.87 2bw3A1 GLU 171 H -0.02 0.65 -0.05 -0.55 8.60 8.63 2bw3A1 GLU 171 HA 0.01 -0.04 0.46 -0.75 4.29 3.96 2bw3A1 GLU 171 HB2 -0.00 0.10 0.17 -0.04 2.09 2.32 2bw3A1 GLU 171 HB3 0.01 -0.08 0.02 -0.04 1.99 1.90 2bw3A1 GLU 171 HG2 0.01 -0.12 0.04 -0.04 2.34 2.23 2bw3A1 GLU 171 HG3 -0.00 0.32 0.09 -0.04 2.34 2.71 2bw3A1 LYS 172 H 0.00 0.63 -0.21 -0.55 8.42 8.29 2bw3A1 LYS 172 HA 0.03 0.11 0.71 -0.75 4.32 4.42 2bw3A1 LYS 172 HB2 0.03 0.05 0.10 -0.04 1.87 2.00 2bw3A1 LYS 172 HB3 0.03 -0.06 0.18 -0.04 1.79 1.90 2bw3A1 LYS 172 HG2 0.01 0.15 0.08 -0.04 1.46 1.66 2bw3A1 LYS 172 HG3 0.02 -0.07 0.02 -0.04 1.46 1.38 2bw3A1 LYS 172 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2bw3A1 LYS 172 HD3 0.02 0.03 -0.23 -0.04 1.68 1.46 2bw3A1 LYS 172 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2bw3A1 LYS 172 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 2bw3A1 ASP 173 H 0.03 0.34 -0.54 -0.55 8.40 7.68 2bw3A1 ASP 173 HA 0.05 0.08 0.37 -0.75 4.63 4.38 2bw3A1 ASP 173 HB2 0.05 -0.04 -0.65 -0.04 2.71 2.04 2bw3A1 ASP 173 HB3 0.08 -0.01 0.23 -0.04 2.70 2.96 2bw3A1 GLY 174 H 0.04 0.56 -0.13 -0.55 8.43 8.36 2bw3A1 GLY 174 HA2 0.13 0.18 1.01 -0.51 4.01 4.82 2bw3A1 GLY 174 HA3 0.12 -0.07 0.39 -0.51 4.01 3.94 2bw3A1 ALA 175 H 0.02 0.14 -0.05 -0.55 8.40 7.97 2bw3A1 ALA 175 HA 0.11 0.43 1.16 -0.75 4.34 5.28 2bw3A1 ALA 175 HB3 -0.03 -0.04 -0.18 -0.04 1.41 1.12 2bw3A1 SER 176 H 0.09 0.61 0.48 -0.55 8.46 9.10 2bw3A1 SER 176 HA -0.17 0.10 1.00 -0.75 4.49 4.66 2bw3A1 SER 176 HB2 -0.07 0.00 0.15 -0.04 3.95 3.99 2bw3A1 SER 176 HB3 -0.08 0.01 -0.07 -0.04 3.93 3.74 2bw3A1 ALA 177 H -0.16 0.66 0.38 -0.55 8.40 8.73 2bw3A1 ALA 177 HA 0.19 0.38 1.04 -0.75 4.34 5.19 2bw3A1 ALA 177 HB3 0.04 -0.03 -0.05 -0.04 1.41 1.33 2bw3A1 THR 178 H 0.32 0.49 0.33 -0.55 8.28 8.87 2bw3A1 THR 178 HA 0.18 0.20 1.08 -0.75 4.39 5.09 2bw3A1 THR 178 HB 0.21 0.02 0.08 -0.04 4.32 4.59 2bw3A1 THR 178 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 2bw3A1 ILE 179 H 0.23 0.75 0.42 -0.55 8.25 9.09 2bw3A1 ILE 179 HA 0.22 0.31 1.00 -0.75 4.18 4.95 2bw3A1 ILE 179 HB 0.20 -0.10 0.22 -0.04 1.89 2.16 2bw3A1 ILE 179 HG12 0.36 0.09 -0.12 -0.04 1.49 1.78 2bw3A1 ILE 179 HG13 0.30 -0.01 -0.10 -0.04 1.21 1.36 2bw3A1 ILE 179 HG23 0.14 -0.02 -0.12 -0.04 0.93 0.89 2bw3A1 ILE 179 HD13 0.42 0.03 -0.27 -0.04 0.88 1.03 2bw3A1 ASP 180 H 0.25 0.71 0.32 -0.55 8.40 9.13 2bw3A1 ASP 180 HA 0.27 0.02 0.83 -0.75 4.63 4.99 2bw3A1 ASP 180 HB2 0.40 0.20 0.06 -0.04 2.71 3.33 2bw3A1 ASP 180 HB3 0.48 -0.10 0.16 -0.04 2.70 3.20 2bw3A1 LEU 181 H 0.22 0.15 0.21 -0.55 8.37 8.40 2bw3A1 LEU 181 HA 0.03 0.54 1.22 -0.75 4.35 5.38 2bw3A1 LEU 181 HB2 0.12 -0.10 0.12 -0.04 1.64 1.75 2bw3A1 LEU 181 HB3 0.06 -0.03 -0.09 -0.04 1.64 1.55 2bw3A1 LEU 181 HG 0.05 0.04 -0.20 -0.04 1.64 1.49 2bw3A1 LEU 181 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 2bw3A1 LEU 181 HD23 -0.04 0.07 -0.10 -0.04 0.89 0.78 2bw3A1 TRP 182 H -0.21 0.54 0.34 -0.55 7.97 8.09 2bw3A1 TRP 182 HA -0.06 0.12 0.70 -0.75 4.62 4.62 2bw3A1 TRP 182 HB2 -0.12 -0.01 0.12 -0.04 3.23 3.18 2bw3A1 TRP 182 HB3 -0.15 0.02 -0.18 -0.04 3.23 2.87 2bw3A1 TRP 182 HD1 0.02 0.12 -0.37 -0.04 7.22 6.94 2bw3A1 TRP 182 HE1 -0.20 0.02 -0.15 -0.04 10.20 9.82 2bw3A1 TRP 182 HE3 -0.05 -0.09 -0.42 -0.04 7.59 6.99 2bw3A1 TRP 182 HZ2 -0.62 0.07 -0.15 -0.04 7.44 6.69 2bw3A1 TRP 182 HZ3 -0.24 0.00 -0.17 -0.04 7.13 6.69 2bw3A1 TRP 182 HH2 -0.57 0.03 -0.14 -0.04 7.19 6.47 2bw3A1 THR 183 H 0.21 0.17 0.16 -0.55 8.28 8.27 2bw3A1 THR 183 HA 0.12 0.18 0.98 -0.75 4.39 4.91 2bw3A1 THR 183 HB 0.10 -0.02 0.12 -0.04 4.32 4.49 2bw3A1 THR 183 HG23 0.17 -0.00 -0.24 -0.04 1.22 1.10 2bw3A1 ASP 184 H 0.20 0.88 0.29 -0.55 8.40 9.23 2bw3A1 ASP 184 HA 0.30 0.15 0.93 -0.75 4.63 5.25 2bw3A1 ASP 184 HB2 0.48 0.07 0.00 -0.04 2.71 3.21 2bw3A1 ASP 184 HB3 0.28 0.06 0.21 -0.04 2.70 3.20 2bw3A1 ASN 185 H 0.19 0.25 0.04 -0.55 8.53 8.47 2bw3A1 ASN 185 HA 0.27 0.15 0.66 -0.75 4.76 5.08 2bw3A1 ASN 185 HB2 0.14 0.02 0.06 -0.04 2.88 3.05 2bw3A1 ASN 185 HB3 0.14 0.07 0.06 -0.04 2.79 3.02 2bw3A1 ASN 185 HD21 0.02 0.00 -0.07 -0.04 7.03 6.95 2bw3A1 ASN 185 HD22 0.24 0.03 0.01 -0.04 7.74 7.98 2bw3A1 TYR 186 H 0.24 -0.00 -0.16 -0.55 8.29 7.82 2bw3A1 TYR 186 HA 0.05 0.21 0.69 -0.75 4.56 4.76 2bw3A1 TYR 186 HB2 0.05 -0.00 0.06 -0.04 3.06 3.12 2bw3A1 TYR 186 HB3 0.06 -0.06 0.08 -0.04 2.98 3.01 2bw3A1 TYR 186 HD2 0.03 -0.00 -0.04 -0.04 7.15 7.10 2bw3A1 TYR 186 HE2 0.01 0.01 -0.02 -0.04 6.85 6.80 2bw3A1 ILE 187 H 0.14 -0.04 -0.09 -0.55 8.25 7.71 2bw3A1 ILE 187 HA -0.18 0.15 0.37 -0.75 4.18 3.77 2bw3A1 ILE 187 HB 0.12 -0.08 0.00 -0.04 1.89 1.89 2bw3A1 ILE 187 HG12 0.21 -0.15 -0.01 -0.04 1.49 1.50 2bw3A1 ILE 187 HG13 0.19 0.06 -0.02 -0.04 1.21 1.40 2bw3A1 ILE 187 HG23 -0.04 0.03 -0.12 -0.04 0.93 0.76 2bw3A1 ILE 187 HD13 0.05 0.04 -0.04 -0.04 0.88 0.89 2bw3A1 LYS 188 H -0.02 -0.02 -0.57 -0.55 8.42 7.26 2bw3A1 LYS 188 HA -0.22 -0.01 0.29 -0.75 4.32 3.62 2bw3A1 LYS 188 HB2 -0.28 0.20 0.15 -0.04 1.87 1.89 2bw3A1 LYS 188 HB3 -0.38 -0.12 0.15 -0.04 1.79 1.41 2bw3A1 LYS 188 HG2 -0.11 0.17 -0.40 -0.04 1.46 1.08 2bw3A1 LYS 188 HG3 -0.06 -0.05 -0.06 -0.04 1.46 1.25 2bw3A1 LYS 188 HD2 0.27 -0.10 0.01 -0.04 1.69 1.83 2bw3A1 LYS 188 HD3 0.17 -0.05 -0.01 -0.04 1.68 1.75 2bw3A1 LYS 188 HE2 0.02 0.12 0.05 -0.04 2.99 3.14 2bw3A1 LYS 188 HE3 0.05 -0.09 0.01 -0.04 2.99 2.92 2bw3A1 ARG 189 H -0.24 0.44 0.13 -0.55 8.46 8.24 2bw3A1 ARG 189 HA -0.65 0.14 0.65 -0.75 4.34 3.72 2bw3A1 ARG 189 HB2 -0.33 0.05 -0.56 -0.04 1.90 1.02 2bw3A1 ARG 189 HB3 -0.59 -0.08 -0.16 -0.04 1.80 0.93 2bw3A1 ARG 189 HG2 -0.47 -0.05 -0.18 -0.04 1.67 0.93 2bw3A1 ARG 189 HG3 -0.49 0.14 -0.15 -0.04 1.67 1.12 2bw3A1 ARG 189 HD2 -0.41 0.22 0.12 -0.04 3.22 3.10 2bw3A1 ARG 189 HD3 -0.27 0.03 -0.11 -0.04 3.22 2.83 2bw3A1 ASN 190 H -0.25 0.69 0.24 -0.55 8.53 8.65 2bw3A1 ASN 190 HA -0.09 0.11 1.06 -0.75 4.76 5.08 2bw3A1 ASN 190 HB2 -0.07 0.01 -0.01 -0.04 2.88 2.77 2bw3A1 ASN 190 HB3 -0.10 0.05 -0.04 -0.04 2.79 2.66 2bw3A1 ASN 190 HD21 0.05 -0.00 -0.07 -0.04 7.03 6.97 2bw3A1 ASN 190 HD22 0.08 0.04 -0.13 -0.04 7.74 7.69 2bw3A1 PHE 191 H -0.50 0.68 0.38 -0.55 8.34 8.34 2bw3A1 PHE 191 HA -0.50 0.40 1.10 -0.75 4.62 4.86 2bw3A1 PHE 191 HB2 -2.66 -0.08 0.05 -0.04 3.15 0.42 2bw3A1 PHE 191 HB3 -1.56 0.01 -0.12 -0.04 3.06 1.35 2bw3A1 PHE 191 HD2 -0.49 -0.01 -0.27 -0.04 7.28 6.47 2bw3A1 PHE 191 HE2 -0.07 -0.01 -0.13 -0.04 7.38 7.13 2bw3A1 PHE 191 HZ -0.05 0.11 -0.12 -0.04 7.32 7.22 2bw3A1 LEU 192 H -0.24 0.59 0.17 -0.55 8.37 8.35 2bw3A1 LEU 192 HA -0.10 0.23 0.92 -0.75 4.35 4.65 2bw3A1 LEU 192 HB2 -0.10 -0.03 -0.15 -0.04 1.64 1.31 2bw3A1 LEU 192 HB3 -0.10 -0.05 0.15 -0.04 1.64 1.59 2bw3A1 LEU 192 HG 0.01 0.07 -0.27 -0.04 1.64 1.41 2bw3A1 LEU 192 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.79 2bw3A1 LEU 192 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.72 2bw3A1 GLY 193 H 0.00 0.84 0.34 -0.55 8.43 9.07 2bw3A1 GLY 193 HA2 -0.13 0.23 1.00 -0.51 4.01 4.60 2bw3A1 GLY 193 HA3 -0.17 -0.06 0.39 -0.51 4.01 3.66 2bw3A1 VAL 194 H 0.14 0.70 0.38 -0.55 8.24 8.90 2bw3A1 VAL 194 HA 0.17 0.36 1.10 -0.75 4.13 5.00 2bw3A1 VAL 194 HB -0.04 -0.07 0.09 -0.04 2.12 2.06 2bw3A1 VAL 194 HG13 -0.15 0.01 -0.19 -0.04 0.97 0.60 2bw3A1 VAL 194 HG23 0.06 -0.00 -0.28 -0.04 0.95 0.69 2bw3A1 THR 195 H 0.17 0.58 0.31 -0.55 8.28 8.79 2bw3A1 THR 195 HA -0.01 0.16 1.09 -0.75 4.39 4.87 2bw3A1 THR 195 HB 0.19 -0.06 0.08 -0.04 4.32 4.49 2bw3A1 THR 195 HG23 -0.28 0.04 -0.33 -0.04 1.22 0.62 2bw3A1 LEU 196 H -0.12 0.63 0.33 -0.55 8.37 8.66 2bw3A1 LEU 196 HA 0.05 0.26 0.95 -0.75 4.35 4.86 2bw3A1 LEU 196 HB2 -0.05 -0.05 0.08 -0.04 1.64 1.58 2bw3A1 LEU 196 HB3 0.00 -0.05 0.15 -0.04 1.64 1.70 2bw3A1 LEU 196 HG 0.20 0.07 -0.16 -0.04 1.64 1.71 2bw3A1 LEU 196 HD13 0.15 0.05 -0.01 -0.04 0.93 1.08 2bw3A1 LEU 196 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2bw3A1 HIS 197 H 0.16 0.73 0.43 -0.55 8.41 9.18 2bw3A1 HIS 197 HA 0.04 0.38 1.18 -0.75 4.63 5.48 2bw3A1 HIS 197 HB2 0.04 -0.09 0.14 -0.04 3.26 3.31 2bw3A1 HIS 197 HB3 0.03 0.22 0.16 -0.04 3.20 3.56 2bw3A1 HIS 197 HD2 0.05 -0.02 -0.19 -0.04 6.97 6.76 2bw3A1 HIS 197 HE1 0.01 -0.08 -0.09 -0.04 7.75 7.54 2bw3A1 TYR 198 H -0.07 0.48 0.39 -0.55 8.29 8.54 2bw3A1 TYR 198 HA 0.11 0.32 0.61 -0.75 4.56 4.85 2bw3A1 TYR 198 HB2 0.03 0.01 0.21 -0.04 3.06 3.26 2bw3A1 TYR 198 HB3 0.05 0.02 -0.06 -0.04 2.98 2.94 2bw3A1 TYR 198 HD2 -0.01 0.06 -0.22 -0.04 7.15 6.94 2bw3A1 TYR 198 HE2 0.08 -0.04 -0.18 -0.04 6.85 6.68 2bw3A1 HIS 199 H 0.17 0.25 0.22 -0.55 8.41 8.50 2bw3A1 HIS 199 HA -0.09 0.22 0.92 -0.75 4.63 4.92 2bw3A1 HIS 199 HB2 0.01 0.12 -0.17 -0.04 3.26 3.18 2bw3A1 HIS 199 HB3 0.03 0.01 -0.17 -0.04 3.20 3.03 2bw3A1 HIS 199 HD2 0.08 0.06 -0.06 -0.04 6.97 7.01 2bw3A1 HIS 199 HE1 0.04 -0.09 -0.06 -0.04 7.75 7.60 2bw3A1 GLU 200 H -0.01 0.83 0.06 -0.55 8.60 8.93 2bw3A1 GLU 200 HA -0.10 0.08 0.71 -0.75 4.29 4.22 2bw3A1 GLU 200 HB2 0.05 0.04 -0.08 -0.04 2.09 2.06 2bw3A1 GLU 200 HB3 -0.04 0.02 0.07 -0.04 1.99 2.00 2bw3A1 GLU 200 HG2 0.08 0.00 -0.02 -0.04 2.34 2.36 2bw3A1 GLU 200 HG3 0.03 -0.06 -0.12 -0.04 2.34 2.15 2bw3A1 ASN 201 H 0.05 0.16 0.01 -0.55 8.53 8.21 2bw3A1 ASN 201 HA 0.14 0.05 0.32 -0.75 4.76 4.51 2bw3A1 ASN 201 HB2 0.05 0.16 0.06 -0.04 2.88 3.10 2bw3A1 ASN 201 HB3 0.06 -0.05 0.23 -0.04 2.79 2.99 2bw3A1 ASN 201 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 2bw3A1 ASN 201 HD22 0.03 0.03 -0.05 -0.04 7.74 7.71 2bw3A1 ASN 202 H 0.06 0.09 0.24 -0.55 8.53 8.37 2bw3A1 ASN 202 HA 0.07 0.09 0.42 -0.75 4.76 4.59 2bw3A1 ASN 202 HB2 0.02 -0.02 0.16 -0.04 2.88 3.00 2bw3A1 ASN 202 HB3 0.02 0.03 0.11 -0.04 2.79 2.91 2bw3A1 ASN 202 HD21 0.00 -0.01 0.07 -0.04 7.03 7.06 2bw3A1 ASN 202 HD22 0.01 0.01 0.07 -0.04 7.74 7.79 2bw3A1 GLU 203 H 0.04 0.42 -0.09 -0.55 8.60 8.41 2bw3A1 GLU 203 HA -0.01 0.15 0.83 -0.75 4.29 4.51 2bw3A1 GLU 203 HB2 -0.06 0.05 0.11 -0.04 2.09 2.15 2bw3A1 GLU 203 HB3 -0.11 0.13 -0.07 -0.04 1.99 1.91 2bw3A1 GLU 203 HG2 -0.03 0.00 -0.03 -0.04 2.34 2.24 2bw3A1 GLU 203 HG3 -0.02 -0.09 0.05 -0.04 2.34 2.24 2bw3A1 LEU 204 H -0.03 0.16 0.21 -0.55 8.37 8.16 2bw3A1 LEU 204 HA -0.01 0.19 0.66 -0.75 4.35 4.44 2bw3A1 LEU 204 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 2bw3A1 LEU 204 HB3 0.00 0.10 -0.09 -0.04 1.64 1.60 2bw3A1 LEU 204 HG 0.04 -0.02 -0.29 -0.04 1.64 1.32 2bw3A1 LEU 204 HD13 0.06 0.03 -0.13 -0.04 0.93 0.85 2bw3A1 LEU 204 HD23 0.04 0.01 -0.19 -0.04 0.89 0.70 2bw3A1 ARG 205 H -0.23 0.77 0.36 -0.55 8.46 8.81 2bw3A1 ARG 205 HA -0.31 0.14 0.85 -0.75 4.34 4.26 2bw3A1 ARG 205 HB2 -1.11 0.02 -0.09 -0.04 1.90 0.67 2bw3A1 ARG 205 HB3 -0.79 -0.05 -0.15 -0.04 1.80 0.77 2bw3A1 ARG 205 HG2 -0.48 -0.04 -0.16 -0.04 1.67 0.95 2bw3A1 ARG 205 HG3 -0.57 -0.00 -0.07 -0.04 1.67 0.98 2bw3A1 ARG 205 HD2 -0.39 0.16 -0.41 -0.04 3.22 2.54 2bw3A1 ARG 205 HD3 -0.36 -0.00 -0.37 -0.04 3.22 2.44 2bw3A1 ASP 206 H -0.16 0.23 0.07 -0.55 8.40 8.00 2bw3A1 ASP 206 HA -0.27 0.38 1.02 -0.75 4.63 5.00 2bw3A1 ASP 206 HB2 -0.10 -0.11 0.00 -0.04 2.71 2.46 2bw3A1 ASP 206 HB3 0.10 0.15 -0.03 -0.04 2.70 2.88 2bw3A1 LEU 207 H -0.12 0.71 0.21 -0.55 8.37 8.62 2bw3A1 LEU 207 HA 0.02 0.16 1.01 -0.75 4.35 4.79 2bw3A1 LEU 207 HB2 0.11 -0.03 0.08 -0.04 1.64 1.76 2bw3A1 LEU 207 HB3 0.26 0.06 -0.08 -0.04 1.64 1.84 2bw3A1 LEU 207 HG 0.14 -0.06 -0.33 -0.04 1.64 1.35 2bw3A1 LEU 207 HD13 0.50 0.01 -0.11 -0.04 0.93 1.29 2bw3A1 LEU 207 HD23 0.24 0.04 -0.16 -0.04 0.89 0.97 2bw3A1 ILE 208 H 0.06 0.19 0.14 -0.55 8.25 8.08 2bw3A1 ILE 208 HA 0.06 0.05 0.69 -0.75 4.18 4.23 2bw3A1 ILE 208 HB 0.12 0.10 -0.08 -0.04 1.89 1.99 2bw3A1 ILE 208 HG12 -0.00 -0.04 -0.06 -0.04 1.49 1.35 2bw3A1 ILE 208 HG13 -0.03 0.03 -0.06 -0.04 1.21 1.11 2bw3A1 ILE 208 HG23 0.30 -0.00 -0.20 -0.04 0.93 0.99 2bw3A1 ILE 208 HD13 -0.10 -0.00 -0.03 -0.04 0.88 0.71 2bw3A1 LEU 209 H 0.00 0.63 0.50 -0.55 8.37 8.95 2bw3A1 LEU 209 HA -0.05 0.20 0.83 -0.75 4.35 4.57 2bw3A1 LEU 209 HB2 -0.29 -0.03 -0.04 -0.04 1.64 1.24 2bw3A1 LEU 209 HB3 -0.42 0.03 -0.01 -0.04 1.64 1.20 2bw3A1 LEU 209 HG -0.30 -0.04 -0.02 -0.04 1.64 1.24 2bw3A1 LEU 209 HD13 -0.69 0.00 -0.13 -0.04 0.93 0.07 2bw3A1 LEU 209 HD23 -1.04 0.01 -0.21 -0.04 0.89 -0.39 2bw3A1 GLY 210 H 0.09 0.30 0.26 -0.55 8.43 8.53 2bw3A1 GLY 210 HA2 0.10 0.05 0.27 -0.51 4.01 3.91 2bw3A1 GLY 210 HA3 0.04 0.10 0.47 -0.51 4.01 4.11 2bw3A1 LEU 211 H 0.04 0.25 -0.07 -0.55 8.37 8.04 2bw3A1 LEU 211 HA -0.13 0.19 0.67 -0.75 4.35 4.33 2bw3A1 LEU 211 HB2 -0.06 0.01 -0.05 -0.04 1.64 1.50 2bw3A1 LEU 211 HB3 0.04 0.01 0.07 -0.04 1.64 1.71 2bw3A1 LEU 211 HG 0.03 0.00 -0.23 -0.04 1.64 1.41 2bw3A1 LEU 211 HD13 -0.59 0.00 -0.21 -0.04 0.93 0.09 2bw3A1 LEU 211 HD23 -0.09 -0.00 -0.10 -0.04 0.89 0.66 2bw3A1 LYS 212 H -0.07 0.61 0.12 -0.55 8.42 8.52 2bw3A1 LYS 212 HA -0.06 0.10 0.83 -0.75 4.32 4.44 2bw3A1 LYS 212 HB2 -0.09 -0.00 0.10 -0.04 1.87 1.84 2bw3A1 LYS 212 HB3 -0.10 0.04 -0.04 -0.04 1.79 1.65 2bw3A1 LYS 212 HG2 -0.03 -0.06 -0.08 -0.04 1.46 1.25 2bw3A1 LYS 212 HG3 -0.04 0.05 -0.04 -0.04 1.46 1.38 2bw3A1 LYS 212 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 2bw3A1 LYS 212 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.58 2bw3A1 LYS 212 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2bw3A1 LYS 212 HE3 -0.02 0.07 -0.05 -0.04 2.99 2.95 2bw3A1 SER 213 H -0.14 0.18 0.18 -0.55 8.46 8.13 2bw3A1 SER 213 HA -1.04 0.14 0.75 -0.75 4.49 3.58 2bw3A1 SER 213 HB2 -0.20 0.05 0.06 -0.04 3.95 3.82 2bw3A1 SER 213 HB3 -0.19 -0.05 0.22 -0.04 3.93 3.87 2bw3A1 LEU 214 H -0.51 0.99 0.31 -0.55 8.37 8.61 2bw3A1 LEU 214 HA -0.20 0.16 1.00 -0.75 4.35 4.56 2bw3A1 LEU 214 HB2 -0.21 0.07 -0.02 -0.04 1.64 1.44 2bw3A1 LEU 214 HB3 -0.11 0.06 -0.26 -0.04 1.64 1.28 2bw3A1 LEU 214 HG -0.09 0.09 -0.06 -0.04 1.64 1.55 2bw3A1 LEU 214 HD13 -0.13 0.01 -0.31 -0.04 0.93 0.46 2bw3A1 LEU 214 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.58 2bw3A1 ASP 215 H -0.13 0.17 0.16 -0.55 8.40 8.04 2bw3A1 ASP 215 HA -0.22 0.19 0.48 -0.75 4.63 4.33 2bw3A1 ASP 215 HB2 -0.11 0.12 0.14 -0.04 2.71 2.82 2bw3A1 ASP 215 HB3 -0.07 -0.04 0.16 -0.04 2.70 2.71 2bw3A1 PHE 216 H -0.18 0.31 0.16 -0.55 8.34 8.08 2bw3A1 PHE 216 HA -0.07 0.06 0.24 -0.75 4.62 4.09 2bw3A1 PHE 216 HB2 -0.05 0.01 0.05 -0.04 3.15 3.12 2bw3A1 PHE 216 HB3 -0.04 0.02 -0.08 -0.04 3.06 2.92 2bw3A1 PHE 216 HD2 -0.06 -0.00 -0.08 -0.04 7.28 7.10 2bw3A1 PHE 216 HE2 -0.04 0.01 -0.19 -0.04 7.38 7.12 2bw3A1 PHE 216 HZ -0.01 0.02 -0.13 -0.04 7.32 7.16 2bw3A1 GLU 217 H 0.06 0.06 -0.36 -0.55 8.60 7.82 2bw3A1 GLU 217 HA 0.04 0.18 0.76 -0.75 4.29 4.52 2bw3A1 GLU 217 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 2bw3A1 GLU 217 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 2bw3A1 GLU 217 HG2 0.04 0.04 -0.05 -0.04 2.34 2.32 2bw3A1 GLU 217 HG3 0.06 -0.04 -0.05 -0.04 2.34 2.27 2bw3A1 ARG 218 H 0.01 0.50 -0.35 -0.55 8.46 8.06 2bw3A1 ARG 218 HA -0.01 0.13 0.73 -0.75 4.34 4.44 2bw3A1 ARG 218 HB2 -0.04 0.01 0.17 -0.04 1.90 1.99 2bw3A1 ARG 218 HB3 -0.03 0.01 0.18 -0.04 1.80 1.93 2bw3A1 ARG 218 HG2 -0.02 -0.12 -0.20 -0.04 1.67 1.29 2bw3A1 ARG 218 HG3 -0.04 -0.00 0.03 -0.04 1.67 1.61 2bw3A1 ARG 218 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 2bw3A1 ARG 218 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.16 2bw3A1 SER 219 H 0.01 0.22 -0.51 -0.55 8.46 7.63 2bw3A1 SER 219 HA -0.01 0.25 0.87 -0.75 4.49 4.84 2bw3A1 SER 219 HB2 0.02 0.13 -0.02 -0.04 3.95 4.04 2bw3A1 SER 219 HB3 0.00 -0.07 0.09 -0.04 3.93 3.91 2bw3A1 THR 220 H 0.01 0.09 -0.17 -0.55 8.28 7.66 2bw3A1 THR 220 HA 0.01 0.17 0.49 -0.75 4.39 4.30 2bw3A1 THR 220 HB 0.01 -0.05 0.14 -0.04 4.32 4.38 2bw3A1 THR 220 HG23 0.00 0.05 0.02 -0.04 1.22 1.25 2bw3A1 ALA 221 H 0.01 0.19 0.14 -0.55 8.40 8.19 2bw3A1 ALA 221 HA 0.03 0.16 0.32 -0.75 4.34 4.10 2bw3A1 ALA 221 HB3 0.00 0.03 0.06 -0.04 1.41 1.45 2bw3A1 GLU 222 H 0.02 0.05 -0.15 -0.55 8.60 7.97 2bw3A1 GLU 222 HA 0.06 0.15 0.31 -0.75 4.29 4.06 2bw3A1 GLU 222 HB2 0.02 -0.08 0.03 -0.04 2.09 2.01 2bw3A1 GLU 222 HB3 0.03 0.08 -0.04 -0.04 1.99 2.02 2bw3A1 GLU 222 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 2bw3A1 GLU 222 HG3 0.00 0.09 0.00 -0.04 2.34 2.39 2bw3A1 ASN 223 H 0.02 -0.02 -0.40 -0.55 8.53 7.59 2bw3A1 ASN 223 HA 0.02 0.07 0.35 -0.75 4.76 4.45 2bw3A1 ASN 223 HB2 0.01 -0.00 -0.18 -0.04 2.88 2.67 2bw3A1 ASN 223 HB3 -0.01 0.19 -0.08 -0.04 2.79 2.85 2bw3A1 ASN 223 HD21 0.00 0.04 -0.04 -0.04 7.03 6.99 2bw3A1 ASN 223 HD22 0.01 0.05 -0.07 -0.04 7.74 7.69 2bw3A1 ILE 224 H 0.03 0.56 -0.26 -0.55 8.25 8.03 2bw3A1 ILE 224 HA 0.01 0.01 0.36 -0.75 4.18 3.81 2bw3A1 ILE 224 HB 0.05 0.10 0.04 -0.04 1.89 2.04 2bw3A1 ILE 224 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.31 2bw3A1 ILE 224 HG13 0.01 0.08 -0.19 -0.04 1.21 1.07 2bw3A1 ILE 224 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.72 2bw3A1 ILE 224 HD13 0.02 -0.03 -0.29 -0.04 0.88 0.54 2bw3A1 TYR 225 H 0.15 0.63 -0.09 -0.55 8.29 8.42 2bw3A1 TYR 225 HA -0.02 0.02 0.28 -0.75 4.56 4.09 2bw3A1 TYR 225 HB2 -0.03 0.06 0.16 -0.04 3.06 3.20 2bw3A1 TYR 225 HB3 -0.01 0.01 0.13 -0.04 2.98 3.06 2bw3A1 TYR 225 HD2 -0.05 0.02 -0.05 -0.04 7.15 7.02 2bw3A1 TYR 225 HE2 -0.05 -0.00 -0.04 -0.04 6.85 6.72 2bw3A1 LYS 226 H 0.08 0.50 -0.26 -0.55 8.42 8.19 2bw3A1 LYS 226 HA -0.06 0.01 0.36 -0.75 4.32 3.87 2bw3A1 LYS 226 HB2 0.05 0.05 0.11 -0.04 1.87 2.05 2bw3A1 LYS 226 HB3 0.01 0.07 0.14 -0.04 1.79 1.97 2bw3A1 LYS 226 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.29 2bw3A1 LYS 226 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2bw3A1 LYS 226 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.63 2bw3A1 LYS 226 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2bw3A1 LYS 226 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2bw3A1 LYS 226 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2bw3A1 LYS 227 H -0.02 0.59 -0.11 -0.55 8.42 8.33 2bw3A1 LYS 227 HA -0.03 -0.02 0.45 -0.75 4.32 3.97 2bw3A1 LYS 227 HB2 -0.02 0.13 0.18 -0.04 1.87 2.12 2bw3A1 LYS 227 HB3 -0.03 -0.06 -0.04 -0.04 1.79 1.62 2bw3A1 LYS 227 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 2bw3A1 LYS 227 HG3 -0.05 -0.03 -0.04 -0.04 1.46 1.30 2bw3A1 LYS 227 HD2 -0.05 -0.05 -0.03 -0.04 1.69 1.52 2bw3A1 LYS 227 HD3 -0.04 -0.00 0.04 -0.04 1.68 1.64 2bw3A1 LYS 227 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2bw3A1 LYS 227 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 2bw3A1 LEU 228 H -0.04 0.63 -0.12 -0.55 8.37 8.29 2bw3A1 LEU 228 HA 0.07 -0.03 0.37 -0.75 4.35 4.01 2bw3A1 LEU 228 HB2 -0.12 0.13 0.10 -0.04 1.64 1.70 2bw3A1 LEU 228 HB3 0.21 -0.01 -0.09 -0.04 1.64 1.71 2bw3A1 LEU 228 HG 0.03 0.12 -0.07 -0.04 1.64 1.68 2bw3A1 LEU 228 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2bw3A1 LEU 228 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.89 2bw3A1 LYS 229 H -0.23 0.69 -0.05 -0.55 8.42 8.28 2bw3A1 LYS 229 HA 0.02 0.03 0.41 -0.75 4.32 4.01 2bw3A1 LYS 229 HB2 -0.16 0.10 0.15 -0.04 1.87 1.92 2bw3A1 LYS 229 HB3 -0.06 -0.04 -0.03 -0.04 1.79 1.62 2bw3A1 LYS 229 HG2 -0.95 0.08 0.04 -0.04 1.46 0.59 2bw3A1 LYS 229 HG3 -0.32 -0.06 -0.02 -0.04 1.46 1.01 2bw3A1 LYS 229 HD2 -0.10 -0.01 -0.01 -0.04 1.69 1.53 2bw3A1 LYS 229 HD3 -0.09 -0.04 -0.01 -0.04 1.68 1.50 2bw3A1 LYS 229 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 2bw3A1 LYS 229 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 2bw3A1 ALA 230 H -0.03 0.55 -0.22 -0.55 8.40 8.15 2bw3A1 ALA 230 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 2bw3A1 ALA 230 HB3 -0.02 0.01 0.10 -0.04 1.41 1.47 2bw3A1 ILE 231 H 0.00 0.51 -0.16 -0.55 8.25 8.05 2bw3A1 ILE 231 HA 0.00 0.01 0.40 -0.75 4.18 3.83 2bw3A1 ILE 231 HB -0.14 0.11 0.15 -0.04 1.89 1.97 2bw3A1 ILE 231 HG12 -0.02 -0.04 -0.04 -0.04 1.49 1.35 2bw3A1 ILE 231 HG13 -0.03 0.03 0.01 -0.04 1.21 1.18 2bw3A1 ILE 231 HG23 -0.24 0.02 -0.23 -0.04 0.93 0.44 2bw3A1 ILE 231 HD13 -0.03 -0.04 -0.15 -0.04 0.88 0.62 2bw3A1 PHE 232 H 0.15 0.55 -0.07 -0.55 8.34 8.42 2bw3A1 PHE 232 HA 0.12 0.02 0.26 -0.75 4.62 4.27 2bw3A1 PHE 232 HB2 0.04 0.08 0.06 -0.04 3.15 3.29 2bw3A1 PHE 232 HB3 0.05 0.05 -0.01 -0.04 3.06 3.11 2bw3A1 PHE 232 HD2 0.04 0.11 -0.09 -0.04 7.28 7.30 2bw3A1 PHE 232 HE2 0.13 -0.02 -0.12 -0.04 7.38 7.33 2bw3A1 PHE 232 HZ 0.00 -0.02 -0.15 -0.04 7.32 7.12 2bw3A1 SER 233 H 0.13 0.51 -0.28 -0.55 8.46 8.26 2bw3A1 SER 233 HA 0.08 0.00 0.37 -0.75 4.49 4.19 2bw3A1 SER 233 HB2 0.03 0.09 0.15 -0.04 3.95 4.19 2bw3A1 SER 233 HB3 0.02 -0.10 0.04 -0.04 3.93 3.85 2bw3A1 GLN 234 H 0.04 0.48 -0.31 -0.55 8.47 8.14 2bw3A1 GLN 234 HA -0.13 -0.02 0.36 -0.75 4.36 3.81 2bw3A1 GLN 234 HB2 -0.05 0.28 0.12 -0.04 2.15 2.45 2bw3A1 GLN 234 HB3 -0.35 -0.09 0.10 -0.04 2.02 1.65 2bw3A1 GLN 234 HG2 -0.09 -0.11 0.05 -0.04 2.40 2.21 2bw3A1 GLN 234 HG3 -0.03 0.35 0.12 -0.04 2.39 2.79 2bw3A1 GLN 234 HE21 -0.07 -0.09 0.03 -0.04 6.97 6.80 2bw3A1 GLN 234 HE22 -0.14 -0.01 0.04 -0.04 7.69 7.53 2bw3A1 PHE 235 H 0.20 0.37 -0.61 -0.55 8.34 7.74 2bw3A1 PHE 235 HA -0.10 0.15 0.82 -0.75 4.62 4.74 2bw3A1 PHE 235 HB2 -0.01 0.06 0.05 -0.04 3.15 3.20 2bw3A1 PHE 235 HB3 -0.04 -0.04 0.13 -0.04 3.06 3.07 2bw3A1 PHE 235 HD2 -0.16 0.12 -0.03 -0.04 7.28 7.16 2bw3A1 PHE 235 HE2 -0.73 0.06 0.02 -0.04 7.38 6.68 2bw3A1 PHE 235 HZ -0.51 0.01 0.04 -0.04 7.32 6.82 2bw3A1 ASN 236 H 0.03 0.52 -0.35 -0.55 8.53 8.18 2bw3A1 ASN 236 HA 0.03 0.04 0.31 -0.75 4.76 4.39 2bw3A1 ASN 236 HB2 0.03 0.19 -0.13 -0.04 2.88 2.92 2bw3A1 ASN 236 HB3 0.02 -0.09 0.20 -0.04 2.79 2.88 2bw3A1 ASN 236 HD21 -0.05 -0.04 -0.09 -0.04 7.03 6.80 2bw3A1 ASN 236 HD22 -0.03 0.04 -0.18 -0.04 7.74 7.53 2bw3A1 VAL 237 H 0.16 0.63 -0.24 -0.55 8.24 8.24 2bw3A1 VAL 237 HA 0.07 0.12 0.80 -0.75 4.13 4.36 2bw3A1 VAL 237 HB 0.28 0.01 0.04 -0.04 2.12 2.41 2bw3A1 VAL 237 HG13 0.00 -0.03 -0.21 -0.04 0.97 0.69 2bw3A1 VAL 237 HG23 0.12 0.05 -0.16 -0.04 0.95 0.91 2bw3A1 GLU 238 H 0.04 0.18 -0.06 -0.55 8.60 8.22 2bw3A1 GLU 238 HA 0.05 0.19 0.75 -0.75 4.29 4.54 2bw3A1 GLU 238 HB2 0.03 0.02 -0.19 -0.04 2.09 1.91 2bw3A1 GLU 238 HB3 0.03 -0.05 0.00 -0.04 1.99 1.94 2bw3A1 GLU 238 HG2 0.03 0.04 -0.17 -0.04 2.34 2.21 2bw3A1 GLU 238 HG3 0.02 0.08 -0.00 -0.04 2.34 2.40 2bw3A1 ASP 239 H 0.02 0.14 -0.07 -0.55 8.40 7.94 2bw3A1 ASP 239 HA 0.03 0.13 0.86 -0.75 4.63 4.89 2bw3A1 ASP 239 HB2 0.02 -0.08 -0.07 -0.04 2.71 2.54 2bw3A1 ASP 239 HB3 0.01 0.09 0.10 -0.04 2.70 2.87 2bw3A1 LEU 240 H 0.03 0.21 0.03 -0.55 8.37 8.09 2bw3A1 LEU 240 HA -0.11 0.21 0.55 -0.75 4.35 4.25 2bw3A1 LEU 240 HB2 0.09 0.02 -0.03 -0.04 1.64 1.68 2bw3A1 LEU 240 HB3 0.06 0.04 0.05 -0.04 1.64 1.74 2bw3A1 LEU 240 HG -0.01 0.04 -0.17 -0.04 1.64 1.46 2bw3A1 LEU 240 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2bw3A1 LEU 240 HD23 -0.34 0.01 -0.37 -0.04 0.89 0.15 2bw3A1 SER 241 H 0.03 0.02 -0.26 -0.55 8.46 7.71 2bw3A1 SER 241 HA 0.07 0.07 0.29 -0.75 4.49 4.17 2bw3A1 SER 241 HB2 0.04 0.02 0.02 -0.04 3.95 3.99 2bw3A1 SER 241 HB3 0.05 0.07 -0.01 -0.04 3.93 3.99 2bw3A1 SER 242 H 0.01 0.07 -0.24 -0.55 8.46 7.76 2bw3A1 SER 242 HA 0.05 0.17 0.81 -0.75 4.49 4.77 2bw3A1 SER 242 HB2 0.00 0.09 0.08 -0.04 3.95 4.09 2bw3A1 SER 242 HB3 0.03 -0.01 0.20 -0.04 3.93 4.10 2bw3A1 ILE 243 H -0.05 0.33 -0.28 -0.55 8.25 7.71 2bw3A1 ILE 243 HA -0.18 0.28 0.55 -0.75 4.18 4.07 2bw3A1 ILE 243 HB -0.46 0.03 0.06 -0.04 1.89 1.48 2bw3A1 ILE 243 HG12 -0.22 0.03 -0.13 -0.04 1.49 1.13 2bw3A1 ILE 243 HG13 -0.18 -0.09 -0.07 -0.04 1.21 0.83 2bw3A1 ILE 243 HG23 -0.82 -0.02 -0.36 -0.04 0.93 -0.31 2bw3A1 ILE 243 HD13 -0.59 -0.03 -0.10 -0.04 0.88 0.12 2bw3A1 LYS 244 H -0.22 0.57 0.41 -0.55 8.42 8.62 2bw3A1 LYS 244 HA -0.20 0.10 0.79 -0.75 4.32 4.24 2bw3A1 LYS 244 HB2 -0.29 0.03 0.19 -0.04 1.87 1.76 2bw3A1 LYS 244 HB3 -0.48 -0.07 -0.05 -0.04 1.79 1.14 2bw3A1 LYS 244 HG2 -1.22 -0.07 -0.02 -0.04 1.46 0.10 2bw3A1 LYS 244 HG3 -0.67 -0.05 -0.02 -0.04 1.46 0.68 2bw3A1 LYS 244 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.55 2bw3A1 LYS 244 HD3 -0.15 0.13 0.09 -0.04 1.68 1.71 2bw3A1 LYS 244 HE2 -0.10 -0.00 -0.17 -0.04 2.99 2.68 2bw3A1 LYS 244 HE3 -0.07 -0.11 -0.08 -0.04 2.99 2.69 2bw3A1 PHE 245 H 0.16 0.71 0.24 -0.55 8.34 8.89 2bw3A1 PHE 245 HA 0.03 0.19 0.93 -0.75 4.62 5.02 2bw3A1 PHE 245 HB2 0.01 0.12 0.18 -0.04 3.15 3.43 2bw3A1 PHE 245 HB3 0.06 -0.10 -0.04 -0.04 3.06 2.94 2bw3A1 PHE 245 HD2 0.06 0.13 -0.02 -0.04 7.28 7.41 2bw3A1 PHE 245 HE2 0.09 0.03 -0.06 -0.04 7.38 7.40 2bw3A1 PHE 245 HZ -0.30 -0.05 -0.10 -0.04 7.32 6.84 2bw3A1 VAL 246 H 0.16 0.68 0.39 -0.55 8.24 8.92 2bw3A1 VAL 246 HA 0.08 0.31 0.97 -0.75 4.13 4.73 2bw3A1 VAL 246 HB 0.08 -0.11 0.10 -0.04 2.12 2.15 2bw3A1 VAL 246 HG13 0.09 -0.02 -0.36 -0.04 0.97 0.64 2bw3A1 VAL 246 HG23 -0.04 0.08 -0.22 -0.04 0.95 0.72 2bw3A1 THR 247 H 0.13 0.66 0.32 -0.55 8.28 8.84 2bw3A1 THR 247 HA 0.19 0.18 0.98 -0.75 4.39 4.99 2bw3A1 THR 247 HB 0.14 -0.12 0.15 -0.04 4.32 4.45 2bw3A1 THR 247 HG23 0.17 0.03 -0.28 -0.04 1.22 1.10 2bw3A1 ASP 248 H 0.19 0.13 0.25 -0.55 8.40 8.43 2bw3A1 ASP 248 HA 0.18 0.06 0.74 -0.75 4.63 4.85 2bw3A1 ASP 248 HB2 -0.25 -0.03 0.24 -0.04 2.71 2.62 2bw3A1 ASP 248 HB3 0.24 -0.03 0.20 -0.04 2.70 3.08 2bw3A1 ARG 249 H 0.46 0.11 0.13 -0.55 8.46 8.61 2bw3A1 ARG 249 HA 0.11 0.31 0.71 -0.75 4.34 4.72 2bw3A1 ARG 249 HB2 0.10 -0.04 0.09 -0.04 1.90 2.01 2bw3A1 ARG 249 HB3 0.06 0.04 0.15 -0.04 1.80 2.02 2bw3A1 ARG 249 HG2 0.06 0.11 -0.05 -0.04 1.67 1.75 2bw3A1 ARG 249 HG3 0.04 -0.10 0.01 -0.04 1.67 1.59 2bw3A1 ARG 249 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 2bw3A1 ARG 249 HD3 -0.01 0.11 0.02 -0.04 3.22 3.30 2bw3A1 GLY 250 H 0.13 0.00 -0.42 -0.55 8.43 7.60 2bw3A1 GLY 250 HA2 0.11 0.06 0.34 -0.51 4.01 4.00 2bw3A1 GLY 250 HA3 0.09 -0.02 0.25 -0.51 4.01 3.83 2bw3A1 ALA 251 H 0.06 0.13 0.18 -0.55 8.40 8.22 2bw3A1 ALA 251 HA 0.04 0.18 0.34 -0.75 4.34 4.15 2bw3A1 ALA 251 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 2bw3A1 ASN 252 H 0.03 0.08 -0.14 -0.55 8.53 7.95 2bw3A1 ASN 252 HA 0.02 0.06 0.46 -0.75 4.76 4.55 2bw3A1 ASN 252 HB2 0.02 0.01 0.02 -0.04 2.88 2.90 2bw3A1 ASN 252 HB3 0.02 0.03 -0.22 -0.04 2.79 2.58 2bw3A1 ASN 252 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 2bw3A1 ASN 252 HD22 0.01 0.54 0.12 -0.04 7.74 8.37 2bw3A1 VAL 253 H 0.05 0.07 -0.21 -0.55 8.24 7.60 2bw3A1 VAL 253 HA 0.04 0.07 0.29 -0.75 4.13 3.77 2bw3A1 VAL 253 HB 0.07 -0.07 0.02 -0.04 2.12 2.09 2bw3A1 VAL 253 HG13 0.09 0.01 -0.07 -0.04 0.97 0.96 2bw3A1 VAL 253 HG23 0.07 0.02 -0.05 -0.04 0.95 0.95 2bw3A1 VAL 254 H 0.05 0.42 -0.36 -0.55 8.24 7.80 2bw3A1 VAL 254 HA 0.04 0.09 0.19 -0.75 4.13 3.70 2bw3A1 VAL 254 HB 0.04 0.05 -0.00 -0.04 2.12 2.17 2bw3A1 VAL 254 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 2bw3A1 VAL 254 HG23 0.07 0.02 -0.14 -0.04 0.95 0.86 2bw3A1 LYS 255 H 0.02 0.40 -0.12 -0.55 8.42 8.17 2bw3A1 LYS 255 HA -0.01 0.08 0.38 -0.75 4.32 4.02 2bw3A1 LYS 255 HB2 0.00 -0.06 0.17 -0.04 1.87 1.95 2bw3A1 LYS 255 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 2bw3A1 LYS 255 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 2bw3A1 LYS 255 HG3 0.01 0.39 0.18 -0.04 1.46 2.00 2bw3A1 LYS 255 HD2 0.01 -0.13 -0.03 -0.04 1.69 1.49 2bw3A1 LYS 255 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 2bw3A1 LYS 255 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 2bw3A1 LYS 255 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2bw3A1 SER 256 H 0.01 0.55 -0.25 -0.55 8.46 8.21 2bw3A1 SER 256 HA -0.03 -0.07 0.19 -0.75 4.49 3.83 2bw3A1 SER 256 HB2 0.11 -0.09 0.11 -0.04 3.95 4.04 2bw3A1 SER 256 HB3 0.04 -0.05 0.16 -0.04 3.93 4.04 2bw3A1 LEU 257 H -0.03 0.38 -0.56 -0.55 8.37 7.61 2bw3A1 LEU 257 HA -0.11 0.12 0.75 -0.75 4.35 4.35 2bw3A1 LEU 257 HB2 -0.07 0.10 -0.01 -0.04 1.64 1.63 2bw3A1 LEU 257 HB3 -0.17 0.02 0.04 -0.04 1.64 1.49 2bw3A1 LEU 257 HG -0.14 -0.11 -0.34 -0.04 1.64 1.01 2bw3A1 LEU 257 HD13 -0.15 0.00 -0.12 -0.04 0.93 0.62 2bw3A1 LEU 257 HD23 -0.93 0.01 -0.09 -0.04 0.89 -0.16 2bw3A1 ALA 258 H -0.07 0.43 -0.22 -0.55 8.40 8.01 2bw3A1 ALA 258 HA -0.01 0.11 0.36 -0.75 4.34 4.05 2bw3A1 ALA 258 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.44 2bw3A1 ASN 259 H -0.08 0.06 -0.40 -0.55 8.53 7.57 2bw3A1 ASN 259 HA -0.00 0.19 0.81 -0.75 4.76 5.00 2bw3A1 ASN 259 HB2 -0.08 -0.01 0.00 -0.04 2.88 2.75 2bw3A1 ASN 259 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.87 2bw3A1 ASN 259 HD21 -0.10 -0.04 -0.04 -0.04 7.03 6.81 2bw3A1 ASN 259 HD22 -0.16 0.01 -0.02 -0.04 7.74 7.53 2bw3A1 ASN 260 H -0.01 0.56 -0.27 -0.55 8.53 8.27 2bw3A1 ASN 260 HA 0.09 0.18 0.87 -0.75 4.76 5.14 2bw3A1 ASN 260 HB2 -0.08 0.01 0.01 -0.04 2.88 2.79 2bw3A1 ASN 260 HB3 0.22 0.15 0.07 -0.04 2.79 3.18 2bw3A1 ASN 260 HD21 0.14 -0.19 -0.24 -0.04 7.03 6.70 2bw3A1 ASN 260 HD22 0.23 0.25 -0.06 -0.04 7.74 8.12 2bw3A1 ILE 261 H 0.16 0.29 0.19 -0.55 8.25 8.34 2bw3A1 ILE 261 HA 0.12 0.02 0.53 -0.75 4.18 4.11 2bw3A1 ILE 261 HB 0.01 0.15 0.23 -0.04 1.89 2.24 2bw3A1 ILE 261 HG12 0.23 -0.07 0.04 -0.04 1.49 1.65 2bw3A1 ILE 261 HG13 0.13 0.02 0.10 -0.04 1.21 1.42 2bw3A1 ILE 261 HG23 -0.18 -0.03 -0.09 -0.04 0.93 0.60 2bw3A1 ILE 261 HD13 0.13 0.02 -0.08 -0.04 0.88 0.90 2bw3A1 ARG 262 H 0.08 0.19 0.22 -0.55 8.46 8.39 2bw3A1 ARG 262 HA 0.10 0.26 0.96 -0.75 4.34 4.90 2bw3A1 ARG 262 HB2 0.07 0.11 -0.31 -0.04 1.90 1.74 2bw3A1 ARG 262 HB3 0.07 -0.03 0.01 -0.04 1.80 1.81 2bw3A1 ARG 262 HG2 0.10 0.05 -0.23 -0.04 1.67 1.55 2bw3A1 ARG 262 HG3 0.12 -0.05 -0.11 -0.04 1.67 1.59 2bw3A1 ARG 262 HD2 0.07 -0.10 -0.21 -0.04 3.22 2.94 2bw3A1 ARG 262 HD3 0.03 0.05 -0.13 -0.04 3.22 3.13 2bw3A1 ILE 263 H 0.02 0.86 0.39 -0.55 8.25 8.97 2bw3A1 ILE 263 HA 0.08 0.05 0.73 -0.75 4.18 4.29 2bw3A1 ILE 263 HB -0.08 0.08 0.05 -0.04 1.89 1.90 2bw3A1 ILE 263 HG12 -0.27 -0.09 -0.09 -0.04 1.49 1.00 2bw3A1 ILE 263 HG13 -0.37 -0.03 -0.23 -0.04 1.21 0.54 2bw3A1 ILE 263 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.78 2bw3A1 ILE 263 HD13 -0.76 0.01 -0.11 -0.04 0.88 -0.02 2bw3A1 ASN 264 H 0.19 0.18 0.20 -0.55 8.53 8.54 2bw3A1 ASN 264 HA 0.11 0.23 0.68 -0.75 4.76 5.04 2bw3A1 ASN 264 HB2 0.12 0.17 0.17 -0.04 2.88 3.30 2bw3A1 ASN 264 HB3 0.06 -0.09 -0.02 -0.04 2.79 2.69 2bw3A1 ASN 264 HD21 0.07 -0.05 0.05 -0.04 7.03 7.06 2bw3A1 ASN 264 HD22 0.09 0.58 0.22 -0.04 7.74 8.59 2bw3A1 CYS 265 H 0.11 0.42 0.29 -0.55 8.50 8.78 2bw3A1 CYS 265 HA 0.13 0.23 0.42 -0.75 4.58 4.60 2bw3A1 CYS 265 HB2 0.17 0.10 -0.12 -0.04 2.97 3.07 2bw3A1 CYS 265 HB3 0.09 -0.06 0.17 -0.04 2.97 3.12 2bw3A1 SER 266 H 0.12 0.76 0.41 -0.55 8.46 9.21 2bw3A1 SER 266 HA -0.18 0.11 0.59 -0.75 4.49 4.26 2bw3A1 SER 266 HB2 0.18 0.10 0.10 -0.04 3.95 4.28 2bw3A1 SER 266 HB3 0.19 -0.04 0.03 -0.04 3.93 4.07 2bw3A1 SER 267 H 0.06 0.06 -0.08 -0.55 8.46 7.95 2bw3A1 SER 267 HA 0.14 0.16 0.45 -0.75 4.49 4.49 2bw3A1 SER 267 HB2 0.35 -0.17 0.08 -0.04 3.95 4.16 2bw3A1 SER 267 HB3 0.46 0.06 -0.02 -0.04 3.93 4.39 2bw3A1 HIS 268 H -0.25 0.03 -0.21 -0.55 8.41 7.43 2bw3A1 HIS 268 HA -1.63 0.07 0.37 -0.75 4.63 2.68 2bw3A1 HIS 268 HB2 -1.28 -0.07 0.13 -0.04 3.26 2.00 2bw3A1 HIS 268 HB3 -0.48 0.17 0.15 -0.04 3.20 3.00 2bw3A1 HIS 268 HD2 -1.64 0.02 0.06 -0.04 6.97 5.36 2bw3A1 HIS 268 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 2bw3A1 LEU 269 H -0.39 0.44 -0.14 -0.55 8.37 7.74 2bw3A1 LEU 269 HA -0.50 0.03 0.36 -0.75 4.35 3.48 2bw3A1 LEU 269 HB2 -0.80 0.01 0.14 -0.04 1.64 0.94 2bw3A1 LEU 269 HB3 -0.58 -0.02 -0.06 -0.04 1.64 0.95 2bw3A1 LEU 269 HG -0.22 0.02 0.03 -0.04 1.64 1.43 2bw3A1 LEU 269 HD13 0.06 0.04 -0.12 -0.04 0.93 0.86 2bw3A1 LEU 269 HD23 -0.17 0.03 -0.04 -0.04 0.89 0.66 2bw3A1 LEU 270 H -0.91 0.64 -0.13 -0.55 8.37 7.43 2bw3A1 LEU 270 HA -0.84 0.02 0.40 -0.75 4.35 3.16 2bw3A1 LEU 270 HB2 -1.59 0.04 0.10 -0.04 1.64 0.15 2bw3A1 LEU 270 HB3 -0.71 0.07 0.12 -0.04 1.64 1.09 2bw3A1 LEU 270 HG -0.58 -0.03 -0.19 -0.04 1.64 0.79 2bw3A1 LEU 270 HD13 -0.51 -0.01 0.05 -0.04 0.93 0.42 2bw3A1 LEU 270 HD23 -0.98 0.00 -0.05 -0.04 0.89 -0.18 2bw3A1 SER 271 H -0.19 0.54 -0.20 -0.55 8.46 8.05 2bw3A1 SER 271 HA 0.13 -0.00 0.48 -0.75 4.49 4.34 2bw3A1 SER 271 HB2 0.11 -0.03 0.11 -0.04 3.95 4.11 2bw3A1 SER 271 HB3 -0.31 0.08 0.20 -0.04 3.93 3.86 2bw3A1 ASN 272 H -0.36 0.59 -0.15 -0.55 8.53 8.07 2bw3A1 ASN 272 HA -0.14 -0.04 0.41 -0.75 4.76 4.24 2bw3A1 ASN 272 HB2 -0.35 0.18 0.13 -0.04 2.88 2.80 2bw3A1 ASN 272 HB3 -0.21 -0.04 -0.04 -0.04 2.79 2.45 2bw3A1 ASN 272 HD21 -0.41 -0.09 -0.01 -0.04 7.03 6.48 2bw3A1 ASN 272 HD22 -0.22 -0.05 -0.03 -0.04 7.74 7.40 2bw3A1 VAL 273 H -0.25 0.55 -0.15 -0.55 8.24 7.84 2bw3A1 VAL 273 HA -0.09 0.00 0.40 -0.75 4.13 3.69 2bw3A1 VAL 273 HB -0.23 0.16 0.19 -0.04 2.12 2.20 2bw3A1 VAL 273 HG13 -0.10 -0.02 -0.17 -0.04 0.97 0.65 2bw3A1 VAL 273 HG23 -0.05 0.05 -0.10 -0.04 0.95 0.81 2bw3A1 LEU 274 H -0.09 0.55 -0.15 -0.55 8.37 8.12 2bw3A1 LEU 274 HA 0.01 0.01 0.27 -0.75 4.35 3.89 2bw3A1 LEU 274 HB2 0.10 0.11 0.22 -0.04 1.64 2.02 2bw3A1 LEU 274 HB3 0.26 -0.08 0.02 -0.04 1.64 1.81 2bw3A1 LEU 274 HG -0.18 0.21 0.09 -0.04 1.64 1.71 2bw3A1 LEU 274 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.95 2bw3A1 LEU 274 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.51 2bw3A1 GLU 275 H 0.06 0.68 0.05 -0.55 8.60 8.84 2bw3A1 GLU 275 HA 0.17 -0.04 0.38 -0.75 4.29 4.04 2bw3A1 GLU 275 HB2 0.07 0.03 0.14 -0.04 2.09 2.29 2bw3A1 GLU 275 HB3 0.03 0.07 0.15 -0.04 1.99 2.19 2bw3A1 GLU 275 HG2 0.06 0.01 -0.21 -0.04 2.34 2.16 2bw3A1 GLU 275 HG3 0.07 -0.07 0.02 -0.04 2.34 2.32 2bw3A1 ASN 276 H 0.01 0.63 -0.13 -0.55 8.53 8.49 2bw3A1 ASN 276 HA 0.02 -0.02 0.45 -0.75 4.76 4.46 2bw3A1 ASN 276 HB2 -0.03 0.17 0.14 -0.04 2.88 3.12 2bw3A1 ASN 276 HB3 -0.02 -0.06 -0.02 -0.04 2.79 2.65 2bw3A1 ASN 276 HD21 -0.04 -0.05 -0.02 -0.04 7.03 6.89 2bw3A1 ASN 276 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.64 2bw3A1 SER 277 H -0.01 0.53 -0.23 -0.55 8.46 8.20 2bw3A1 SER 277 HA -0.06 0.01 0.33 -0.75 4.49 4.01 2bw3A1 SER 277 HB2 -0.17 0.11 0.11 -0.04 3.95 3.96 2bw3A1 SER 277 HB3 -0.22 -0.06 -0.07 -0.04 3.93 3.54 2bw3A1 PHE 278 H 0.16 0.54 -0.08 -0.55 8.34 8.41 2bw3A1 PHE 278 HA 0.02 0.01 0.51 -0.75 4.62 4.41 2bw3A1 PHE 278 HB2 0.03 0.09 0.15 -0.04 3.15 3.37 2bw3A1 PHE 278 HB3 0.03 -0.04 -0.02 -0.04 3.06 3.00 2bw3A1 PHE 278 HD2 0.04 0.12 -0.04 -0.04 7.28 7.35 2bw3A1 PHE 278 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.31 2bw3A1 PHE 278 HZ 0.06 -0.02 -0.09 -0.04 7.32 7.23 2bw3A1 GLU 279 H 0.14 0.50 -0.13 -0.55 8.60 8.57 2bw3A1 GLU 279 HA 0.08 -0.04 0.26 -0.75 4.29 3.84 2bw3A1 GLU 279 HB2 0.05 0.13 0.11 -0.04 2.09 2.34 2bw3A1 GLU 279 HB3 0.04 -0.06 -0.04 -0.04 1.99 1.90 2bw3A1 GLU 279 HG2 0.06 -0.07 0.02 -0.04 2.34 2.31 2bw3A1 GLU 279 HG3 0.08 0.17 0.08 -0.04 2.34 2.63 2bw3A1 GLU 280 H 0.02 0.42 -0.41 -0.55 8.60 8.09 2bw3A1 GLU 280 HA 0.01 0.09 0.79 -0.75 4.29 4.42 2bw3A1 GLU 280 HB2 -0.02 0.06 0.07 -0.04 2.09 2.16 2bw3A1 GLU 280 HB3 -0.01 -0.09 0.14 -0.04 1.99 1.98 2bw3A1 GLU 280 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.23 2bw3A1 GLU 280 HG3 0.01 -0.00 -0.05 -0.04 2.34 2.26 2bw3A1 THR 281 H 0.02 0.48 -0.36 -0.55 8.28 7.87 2bw3A1 THR 281 HA -0.01 0.12 0.75 -0.75 4.39 4.49 2bw3A1 THR 281 HB -0.00 -0.00 0.27 -0.04 4.32 4.54 2bw3A1 THR 281 HG23 -0.02 -0.06 -0.00 -0.04 1.22 1.10 2bw3A1 PRO 282 HA 0.01 0.09 0.33 -0.51 4.44 4.36 2bw3A1 PRO 282 HB2 -0.01 0.01 0.02 -0.04 2.28 2.27 2bw3A1 PRO 282 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2bw3A1 PRO 282 HG2 -0.00 -0.06 0.09 -0.04 2.03 2.02 2bw3A1 PRO 282 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 2bw3A1 PRO 282 HD2 -0.00 0.07 0.25 -0.04 3.68 3.95 2bw3A1 PRO 282 HD3 -0.00 0.36 0.04 -0.04 3.65 4.01 2bw3A1 GLU 283 H 0.00 0.11 -0.23 -0.55 8.60 7.95 2bw3A1 GLU 283 HA -0.01 0.10 0.39 -0.75 4.29 4.02 2bw3A1 GLU 283 HB2 0.01 0.01 0.06 -0.04 2.09 2.12 2bw3A1 GLU 283 HB3 0.01 -0.02 0.08 -0.04 1.99 2.01 2bw3A1 GLU 283 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 2bw3A1 GLU 283 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 2bw3A1 LEU 284 H 0.04 0.36 -0.21 -0.55 8.37 8.01 2bw3A1 LEU 284 HA 0.08 0.12 0.83 -0.75 4.35 4.63 2bw3A1 LEU 284 HB2 0.13 0.16 0.14 -0.04 1.64 2.03 2bw3A1 LEU 284 HB3 0.24 -0.02 0.06 -0.04 1.64 1.87 2bw3A1 LEU 284 HG 0.04 -0.10 -0.09 -0.04 1.64 1.46 2bw3A1 LEU 284 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 2bw3A1 LEU 284 HD23 0.08 0.01 -0.13 -0.04 0.89 0.81 2bw3A1 ASN 285 H 0.06 0.57 0.06 -0.55 8.53 8.68 2bw3A1 ASN 285 HA 0.09 0.01 0.23 -0.75 4.76 4.33 2bw3A1 ASN 285 HB2 0.06 0.22 -0.01 -0.04 2.88 3.11 2bw3A1 ASN 285 HB3 0.03 0.03 0.09 -0.04 2.79 2.90 2bw3A1 ASN 285 HD21 0.03 -0.05 0.04 -0.04 7.03 7.01 2bw3A1 ASN 285 HD22 0.03 0.01 0.04 -0.04 7.74 7.78 2bw3A1 PRO 287 HA 0.11 -0.06 0.24 -0.51 4.44 4.22 2bw3A1 PRO 287 HB2 0.09 -0.06 -0.03 -0.04 2.28 2.23 2bw3A1 PRO 287 HB3 0.10 0.06 0.06 -0.04 2.02 2.20 2bw3A1 PRO 287 HG2 0.08 0.11 0.11 -0.04 2.03 2.28 2bw3A1 PRO 287 HG3 0.07 -0.04 0.17 -0.04 2.03 2.18 2bw3A1 PRO 287 HD2 0.05 -0.17 -0.19 -0.04 3.68 3.33 2bw3A1 PRO 287 HD3 0.04 0.08 0.14 -0.04 3.65 3.87 2bw3A1 ILE 288 H 0.06 0.56 -1.21 -0.55 8.25 7.11 2bw3A1 ILE 288 HA 0.03 0.04 0.52 -0.75 4.18 4.02 2bw3A1 ILE 288 HB 0.06 0.09 0.15 -0.04 1.89 2.15 2bw3A1 ILE 288 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 2bw3A1 ILE 288 HG13 0.05 0.08 -0.01 -0.04 1.21 1.30 2bw3A1 ILE 288 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 2bw3A1 ILE 288 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.71 2bw3A1 LEU 289 H 0.05 0.78 0.32 -0.55 8.37 8.97 2bw3A1 LEU 289 HA 0.04 0.01 0.39 -0.75 4.35 4.04 2bw3A1 LEU 289 HB2 0.05 0.02 0.04 -0.04 1.64 1.70 2bw3A1 LEU 289 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.57 2bw3A1 LEU 289 HG 0.04 0.15 0.11 -0.04 1.64 1.90 2bw3A1 LEU 289 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 2bw3A1 LEU 289 HD23 0.03 -0.02 0.01 -0.04 0.89 0.88 2bw3A1 ALA 290 H 0.07 0.09 -0.30 -0.55 8.40 7.72 2bw3A1 ALA 290 HA 0.06 0.05 0.48 -0.75 4.34 4.17 2bw3A1 ALA 290 HB3 0.10 0.08 0.07 -0.04 1.41 1.61 2bw3A1 CYS 291 H 0.05 0.59 -0.21 -0.55 8.50 8.38 2bw3A1 CYS 291 HA 0.01 -0.03 0.31 -0.75 4.58 4.12 2bw3A1 CYS 291 HB2 0.02 0.17 0.27 -0.04 2.97 3.39 2bw3A1 CYS 291 HB3 0.01 -0.06 0.06 -0.04 2.97 2.93 2bw3A1 LYS 292 H 0.03 0.54 -0.17 -0.55 8.42 8.26 2bw3A1 LYS 292 HA 0.01 -0.01 0.41 -0.75 4.32 3.97 2bw3A1 LYS 292 HB2 0.03 0.15 0.15 -0.04 1.87 2.15 2bw3A1 LYS 292 HB3 0.03 -0.07 0.01 -0.04 1.79 1.72 2bw3A1 LYS 292 HG2 0.01 -0.04 0.00 -0.04 1.46 1.39 2bw3A1 LYS 292 HG3 0.02 0.21 0.02 -0.04 1.46 1.67 2bw3A1 LYS 292 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.62 2bw3A1 LYS 292 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2bw3A1 LYS 292 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 2bw3A1 LYS 292 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 2bw3A1 ASN 293 H 0.04 0.55 -0.22 -0.55 8.53 8.35 2bw3A1 ASN 293 HA 0.06 -0.03 0.45 -0.75 4.76 4.48 2bw3A1 ASN 293 HB2 0.04 0.05 0.16 -0.04 2.88 3.09 2bw3A1 ASN 293 HB3 0.04 0.26 0.21 -0.04 2.79 3.26 2bw3A1 ASN 293 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.91 2bw3A1 ASN 293 HD22 0.03 0.07 0.00 -0.04 7.74 7.81 2bw3A1 ILE 294 H 0.03 0.49 -0.21 -0.55 8.25 8.01 2bw3A1 ILE 294 HA 0.15 0.01 0.39 -0.75 4.18 3.97 2bw3A1 ILE 294 HB -0.05 0.20 0.15 -0.04 1.89 2.15 2bw3A1 ILE 294 HG12 -0.00 -0.10 -0.11 -0.04 1.49 1.23 2bw3A1 ILE 294 HG13 0.00 0.29 -0.01 -0.04 1.21 1.45 2bw3A1 ILE 294 HG23 -0.17 -0.03 -0.16 -0.04 0.93 0.53 2bw3A1 ILE 294 HD13 -0.08 -0.03 -0.14 -0.04 0.88 0.59 2bw3A1 VAL 295 H -0.00 0.56 -0.04 -0.55 8.24 8.21 2bw3A1 VAL 295 HA -0.04 0.01 0.36 -0.75 4.13 3.70 2bw3A1 VAL 295 HB 0.01 0.13 0.15 -0.04 2.12 2.36 2bw3A1 VAL 295 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 2bw3A1 VAL 295 HG23 -0.06 0.07 0.00 -0.04 0.95 0.92 2bw3A1 LYS 296 H 0.06 0.66 -0.22 -0.55 8.42 8.37 2bw3A1 LYS 296 HA 0.05 -0.03 0.37 -0.75 4.32 3.95 2bw3A1 LYS 296 HB2 0.05 0.05 0.13 -0.04 1.87 2.06 2bw3A1 LYS 296 HB3 0.08 0.22 0.19 -0.04 1.79 2.24 2bw3A1 LYS 296 HG2 0.06 -0.02 -0.14 -0.04 1.46 1.32 2bw3A1 LYS 296 HG3 0.04 -0.06 0.04 -0.04 1.46 1.44 2bw3A1 LYS 296 HD2 0.06 0.04 0.02 -0.04 1.69 1.76 2bw3A1 LYS 296 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.63 2bw3A1 LYS 296 HE2 0.04 0.06 -0.04 -0.04 2.99 3.01 2bw3A1 LYS 296 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 2bw3A1 TYR 297 H 0.23 0.43 -0.34 -0.55 8.29 8.06 2bw3A1 TYR 297 HA 0.04 0.03 0.48 -0.75 4.56 4.35 2bw3A1 TYR 297 HB2 0.05 0.02 0.10 -0.04 3.06 3.18 2bw3A1 TYR 297 HB3 0.16 0.13 0.16 -0.04 2.98 3.39 2bw3A1 TYR 297 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.99 2bw3A1 TYR 297 HE2 -0.20 0.01 -0.10 -0.04 6.85 6.53 2bw3A1 PHE 298 H 0.46 0.70 -0.03 -0.55 8.34 8.92 2bw3A1 PHE 298 HA -0.15 0.03 0.37 -0.75 4.62 4.11 2bw3A1 PHE 298 HB2 -0.01 0.11 0.06 -0.04 3.15 3.28 2bw3A1 PHE 298 HB3 -0.05 -0.11 -0.28 -0.04 3.06 2.58 2bw3A1 PHE 298 HD2 0.06 0.13 -0.08 -0.04 7.28 7.36 2bw3A1 PHE 298 HE2 -0.02 -0.00 -0.11 -0.04 7.38 7.21 2bw3A1 PHE 298 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 2bw3A1 LYS 299 H 0.06 0.53 -0.44 -0.55 8.42 8.02 2bw3A1 LYS 299 HA 0.02 -0.06 0.50 -0.75 4.32 4.01 2bw3A1 LYS 299 HB2 0.03 0.03 0.05 -0.04 1.87 1.94 2bw3A1 LYS 299 HB3 0.01 0.18 0.16 -0.04 1.79 2.09 2bw3A1 LYS 299 HG2 -0.00 0.02 -0.18 -0.04 1.46 1.26 2bw3A1 LYS 299 HG3 0.01 -0.07 0.02 -0.04 1.46 1.38 2bw3A1 LYS 299 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 2bw3A1 LYS 299 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2bw3A1 LYS 299 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2bw3A1 LYS 299 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2bw3A1 LYS 300 H -0.09 0.51 -0.01 -0.55 8.42 8.27 2bw3A1 LYS 300 HA -0.07 0.01 0.41 -0.75 4.32 3.91 2bw3A1 LYS 300 HB2 -0.05 0.02 0.16 -0.04 1.87 1.95 2bw3A1 LYS 300 HB3 -0.22 0.10 0.18 -0.04 1.79 1.81 2bw3A1 LYS 300 HG2 -0.11 0.01 -0.13 -0.04 1.46 1.19 2bw3A1 LYS 300 HG3 -0.05 -0.05 0.08 -0.04 1.46 1.40 2bw3A1 LYS 300 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2bw3A1 LYS 300 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2bw3A1 LYS 300 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2bw3A1 LYS 300 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 2bw3A1 ALA 301 H -0.37 0.42 -0.38 -0.55 8.40 7.52 2bw3A1 ALA 301 HA -0.21 0.13 0.66 -0.75 4.34 4.17 2bw3A1 ALA 301 HB3 -0.56 -0.02 0.06 -0.04 1.41 0.85 2bw3A1 ASN 302 H -0.09 0.43 -0.57 -0.55 8.53 7.75 2bw3A1 ASN 302 HA -0.00 0.01 0.36 -0.75 4.76 4.37 2bw3A1 ASN 302 HB2 -0.02 0.15 -0.17 -0.04 2.88 2.80 2bw3A1 ASN 302 HB3 0.02 -0.09 0.23 -0.04 2.79 2.92 2bw3A1 ASN 302 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 2bw3A1 ASN 302 HD22 0.00 -0.07 0.07 -0.04 7.74 7.71 2bw3A1 LEU 303 H -0.08 0.74 -0.12 -0.55 8.37 8.37 2bw3A1 LEU 303 HA -0.18 0.17 0.86 -0.75 4.35 4.45 2bw3A1 LEU 303 HB2 -0.34 0.05 0.03 -0.04 1.64 1.34 2bw3A1 LEU 303 HB3 -0.20 -0.11 0.15 -0.04 1.64 1.44 2bw3A1 LEU 303 HG -0.22 -0.06 0.01 -0.04 1.64 1.33 2bw3A1 LEU 303 HD13 -0.06 0.13 -0.17 -0.04 0.93 0.79 2bw3A1 LEU 303 HD23 -0.40 -0.01 -0.05 -0.04 0.89 0.39 2bw3A1 GLN 304 H 0.07 0.19 -0.20 -0.55 8.47 7.98 2bw3A1 GLN 304 HA 0.09 0.06 0.19 -0.75 4.36 3.95 2bw3A1 GLN 304 HB2 0.08 0.00 -0.02 -0.04 2.15 2.17 2bw3A1 GLN 304 HB3 0.04 0.02 -0.03 -0.04 2.02 2.01 2bw3A1 GLN 304 HG2 0.03 0.01 -0.01 -0.04 2.40 2.39 2bw3A1 GLN 304 HG3 0.05 0.00 -0.12 -0.04 2.39 2.28 2bw3A1 GLN 304 HE21 0.01 0.09 0.14 -0.04 6.97 7.17 2bw3A1 GLN 304 HE22 0.01 -0.08 0.10 -0.04 7.69 7.69 2bw3A1 HIS 305 H 0.21 0.13 -0.42 -0.55 8.41 7.79 2bw3A1 HIS 305 HA 0.01 0.07 0.34 -0.75 4.63 4.31 2bw3A1 HIS 305 HB2 0.01 0.02 0.03 -0.04 3.26 3.28 2bw3A1 HIS 305 HB3 0.00 -0.01 0.02 -0.04 3.20 3.17 2bw3A1 HIS 305 HD2 0.01 -0.01 -0.14 -0.04 6.97 6.78 2bw3A1 HIS 305 HE1 -0.02 0.28 0.18 -0.04 7.75 8.14 2bw3A1 ARG 306 H -0.35 0.61 -0.32 -0.55 8.46 7.84 2bw3A1 ARG 306 HA -0.06 0.06 0.55 -0.75 4.34 4.13 2bw3A1 ARG 306 HB2 0.13 0.17 0.08 -0.04 1.90 2.24 2bw3A1 ARG 306 HB3 0.08 -0.06 0.06 -0.04 1.80 1.84 2bw3A1 ARG 306 HG2 -0.75 -0.09 0.02 -0.04 1.67 0.81 2bw3A1 ARG 306 HG3 -0.20 -0.00 0.05 -0.04 1.67 1.47 2bw3A1 ARG 306 HD2 -0.04 0.02 0.03 -0.04 3.22 3.18 2bw3A1 ARG 306 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 2bw3A1 LEU 307 H -0.00 0.36 -0.37 -0.55 8.37 7.81 2bw3A1 LEU 307 HA -0.08 0.20 0.65 -0.75 4.35 4.37 2bw3A1 LEU 307 HB2 -0.07 0.11 0.06 -0.04 1.64 1.70 2bw3A1 LEU 307 HB3 -0.13 -0.09 0.08 -0.04 1.64 1.46 2bw3A1 LEU 307 HG -0.30 -0.01 -0.18 -0.04 1.64 1.11 2bw3A1 LEU 307 HD13 -0.45 -0.02 -0.11 -0.04 0.93 0.31 2bw3A1 LEU 307 HD23 -0.54 0.01 -0.20 -0.04 0.89 0.13 2bw3A1 ARG 308 H -0.00 0.23 -0.60 -0.55 8.46 7.53 2bw3A1 ARG 308 HA -0.02 -0.02 0.40 -0.75 4.34 3.95 2bw3A1 ARG 308 HB2 0.01 -0.03 -0.00 -0.04 1.90 1.83 2bw3A1 ARG 308 HB3 0.03 0.07 0.10 -0.04 1.80 1.96 2bw3A1 ARG 308 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 2bw3A1 ARG 308 HG3 0.01 -0.07 -0.15 -0.04 1.67 1.41 2bw3A1 ARG 308 HD2 0.06 0.21 0.08 -0.04 3.22 3.53 2bw3A1 ARG 308 HD3 0.03 -0.08 -0.01 -0.04 3.22 3.12 2bw3A1 SER 309 H -0.04 0.14 0.21 -0.55 8.46 8.23 2bw3A1 SER 309 HA -0.03 0.21 0.89 -0.75 4.49 4.80 2bw3A1 SER 309 HB2 -0.06 0.12 -0.15 -0.04 3.95 3.83 2bw3A1 SER 309 HB3 -0.08 0.04 0.06 -0.04 3.93 3.91 2bw3A1 SER 310 H -0.03 0.16 0.12 -0.55 8.46 8.16 2bw3A1 SER 310 HA -0.03 0.17 0.59 -0.75 4.49 4.46 2bw3A1 SER 310 HB2 -0.02 -0.01 0.04 -0.04 3.95 3.92 2bw3A1 SER 310 HB3 -0.01 0.00 0.09 -0.04 3.93 3.97 2bw3A1 LEU 311 H -0.07 0.00 -0.22 -0.55 8.37 7.54 2bw3A1 LEU 311 HA -0.06 0.08 0.43 -0.75 4.35 4.05 2bw3A1 LEU 311 HB2 -0.12 -0.00 0.02 -0.04 1.64 1.50 2bw3A1 LEU 311 HB3 -0.18 -0.00 0.07 -0.04 1.64 1.49 2bw3A1 LEU 311 HG -0.49 0.03 -0.09 -0.04 1.64 1.05 2bw3A1 LEU 311 HD13 -0.49 -0.02 -0.28 -0.04 0.93 0.10 2bw3A1 LEU 311 HD23 -0.04 0.01 -0.23 -0.04 0.89 0.59 2bw3A1 LYS 312 H -0.04 0.25 0.14 -0.55 8.42 8.22 2bw3A1 LYS 312 HA -0.07 0.12 0.83 -0.75 4.32 4.45 2bw3A1 LYS 312 HB2 -0.04 0.04 -0.01 -0.04 1.87 1.81 2bw3A1 LYS 312 HB3 -0.03 -0.01 0.13 -0.04 1.79 1.84 2bw3A1 LYS 312 HG2 -0.04 0.05 -0.13 -0.04 1.46 1.30 2bw3A1 LYS 312 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.36 2bw3A1 LYS 312 HD2 -0.06 -0.04 -0.04 -0.04 1.69 1.52 2bw3A1 LYS 312 HD3 -0.04 0.00 -0.03 -0.04 1.68 1.57 2bw3A1 LYS 312 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.87 2bw3A1 LYS 312 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.85 2bw3A1 SER 313 H -0.07 0.15 -0.03 -0.55 8.46 7.96 2bw3A1 SER 313 HA 0.06 0.07 0.57 -0.75 4.49 4.44 2bw3A1 SER 313 HB2 0.06 0.02 -0.02 -0.04 3.95 3.98 2bw3A1 SER 313 HB3 -0.04 0.07 0.02 -0.04 3.93 3.93 2bw3A1 GLU 314 H 0.07 0.10 0.14 -0.55 8.60 8.36 2bw3A1 GLU 314 HA 0.02 0.13 0.38 -0.75 4.29 4.06 2bw3A1 GLU 314 HB2 0.17 -0.06 0.13 -0.04 2.09 2.29 2bw3A1 GLU 314 HB3 0.14 -0.00 -0.11 -0.04 1.99 1.98 2bw3A1 GLU 314 HG2 0.09 -0.03 0.04 -0.04 2.34 2.40 2bw3A1 GLU 314 HG3 0.13 0.14 0.02 -0.04 2.34 2.59 2bw3A1 CYS 315 H -0.18 -0.05 -0.19 -0.55 8.50 7.54 2bw3A1 CYS 315 HA -0.32 0.09 0.33 -0.75 4.58 3.93 2bw3A1 CYS 315 HB2 -2.09 -0.01 -0.02 -0.04 2.97 0.82 2bw3A1 CYS 315 HB3 -0.44 -0.05 -0.07 -0.04 2.97 2.37 2bw3A1 PRO 316 HA -0.18 0.08 0.31 -0.51 4.44 4.14 2bw3A1 PRO 316 HB2 -0.44 -0.08 0.01 -0.04 2.28 1.73 2bw3A1 PRO 316 HB3 -0.44 0.03 0.05 -0.04 2.02 1.62 2bw3A1 PRO 316 HG2 0.18 -0.06 0.02 -0.04 2.03 2.13 2bw3A1 PRO 316 HG3 -0.03 0.15 0.05 -0.04 2.03 2.17 2bw3A1 PRO 316 HD2 0.29 0.04 0.07 -0.04 3.68 4.04 2bw3A1 PRO 316 HD3 0.08 0.23 0.16 -0.04 3.65 4.09 2bw3A1 THR 317 H -0.20 0.19 0.13 -0.55 8.28 7.84 2bw3A1 THR 317 HA -0.10 0.13 0.39 -0.75 4.39 4.06 2bw3A1 THR 317 HB -0.18 -0.07 0.11 -0.04 4.32 4.14 2bw3A1 THR 317 HG23 -0.08 0.02 -0.10 -0.04 1.22 1.01 2bw3A1 ARG 318 H -0.30 0.08 -0.19 -0.55 8.46 7.49 2bw3A1 ARG 318 HA -0.08 0.09 0.31 -0.75 4.34 3.90 2bw3A1 ARG 318 HB2 -0.21 0.02 0.11 -0.04 1.90 1.78 2bw3A1 ARG 318 HB3 -0.23 -0.01 0.11 -0.04 1.80 1.63 2bw3A1 ARG 318 HG2 -0.87 -0.10 -0.08 -0.04 1.67 0.58 2bw3A1 ARG 318 HG3 -1.88 0.05 -0.23 -0.04 1.67 -0.43 2bw3A1 ARG 318 HD2 -0.40 -0.00 0.06 -0.04 3.22 2.83 2bw3A1 ARG 318 HD3 -0.30 -0.04 0.07 -0.04 3.22 2.90 2bw3A1 TRP 319 H -0.04 0.49 -0.71 -0.55 7.97 7.16 2bw3A1 TRP 319 HA 0.02 0.19 0.93 -0.75 4.62 5.01 2bw3A1 TRP 319 HB2 -0.06 0.09 -0.05 -0.04 3.23 3.17 2bw3A1 TRP 319 HB3 0.02 -0.02 0.08 -0.04 3.23 3.28 2bw3A1 TRP 319 HD1 0.07 0.20 -0.16 -0.04 7.22 7.29 2bw3A1 TRP 319 HE1 -0.16 0.00 -0.04 -0.04 10.20 9.96 2bw3A1 TRP 319 HE3 0.02 0.08 -0.13 -0.04 7.59 7.51 2bw3A1 TRP 319 HZ2 -0.38 -0.01 0.06 -0.04 7.44 7.07 2bw3A1 TRP 319 HZ3 0.06 -0.07 -0.04 -0.04 7.13 7.03 2bw3A1 TRP 319 HH2 -0.01 -0.04 0.04 -0.04 7.19 7.14 2bw3A1 ASN 320 H 0.05 0.47 -0.09 -0.55 8.53 8.42 2bw3A1 ASN 320 HA 0.09 0.21 1.01 -0.75 4.76 5.32 2bw3A1 ASN 320 HB2 0.10 -0.08 0.10 -0.04 2.88 2.96 2bw3A1 ASN 320 HB3 -0.05 0.02 -0.25 -0.04 2.79 2.47 2bw3A1 ASN 320 HD21 -0.06 -0.06 -0.08 -0.04 7.03 6.80 2bw3A1 ASN 320 HD22 -0.02 0.09 0.02 -0.04 7.74 7.79 2bw3A1 SER 321 H 0.07 0.20 -0.19 -0.55 8.46 8.00 2bw3A1 SER 321 HA 0.01 0.07 0.28 -0.75 4.49 4.10 2bw3A1 SER 321 HB2 0.05 -0.02 0.02 -0.04 3.95 3.96 2bw3A1 SER 321 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 2bw3A1 THR 322 H 0.02 0.04 -0.24 -0.55 8.28 7.55 2bw3A1 THR 322 HA -0.04 0.11 0.39 -0.75 4.39 4.09 2bw3A1 THR 322 HB -0.11 -0.08 0.04 -0.04 4.32 4.14 2bw3A1 THR 322 HG23 -0.47 0.02 -0.11 -0.04 1.22 0.62 2bw3A1 TYR 323 H 0.10 0.02 -0.12 -0.55 8.29 7.74 2bw3A1 TYR 323 HA -0.07 0.06 0.33 -0.75 4.56 4.13 2bw3A1 TYR 323 HB2 0.01 -0.05 0.07 -0.04 3.06 3.06 2bw3A1 TYR 323 HB3 -0.02 0.03 0.06 -0.04 2.98 3.01 2bw3A1 TYR 323 HD2 -0.00 -0.00 -0.00 -0.04 7.15 7.10 2bw3A1 TYR 323 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.79 2bw3A1 THR 324 H -0.00 0.45 -0.19 -0.55 8.28 7.99 2bw3A1 THR 324 HA -0.25 0.01 0.30 -0.75 4.39 3.70 2bw3A1 THR 324 HB -0.09 -0.02 0.10 -0.04 4.32 4.27 2bw3A1 THR 324 HG23 -0.11 -0.00 0.01 -0.04 1.22 1.08 2bw3A1 LEU 326 HA 0.01 -0.12 0.35 -0.75 4.35 3.84 2bw3A1 LEU 326 HB2 0.06 0.07 0.08 -0.04 1.64 1.81 2bw3A1 LEU 326 HB3 0.04 -0.01 0.00 -0.04 1.64 1.63 2bw3A1 LEU 326 HG -0.05 0.22 0.11 -0.04 1.64 1.87 2bw3A1 LEU 326 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 2bw3A1 LEU 326 HD23 0.00 -0.04 0.06 -0.04 0.89 0.87 2bw3A1 ARG 327 H -0.07 0.61 -0.62 -0.55 8.46 7.81 2bw3A1 ARG 327 HA -0.02 -0.02 0.54 -0.75 4.34 4.09 2bw3A1 ARG 327 HB2 -0.24 0.20 0.15 -0.04 1.90 1.98 2bw3A1 ARG 327 HB3 -0.13 -0.14 0.04 -0.04 1.80 1.53 2bw3A1 ARG 327 HG2 -0.09 0.09 0.02 -0.04 1.67 1.64 2bw3A1 ARG 327 HG3 -0.39 -0.06 -0.01 -0.04 1.67 1.17 2bw3A1 ARG 327 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2bw3A1 ARG 327 HD3 0.06 0.02 -0.03 -0.04 3.22 3.24 2bw3A1 SER 328 H -0.07 0.57 0.39 -0.55 8.46 8.80 2bw3A1 SER 328 HA -0.06 0.06 0.31 -0.75 4.49 4.05 2bw3A1 SER 328 HB2 -0.07 -0.12 -0.01 -0.04 3.95 3.71 2bw3A1 SER 328 HB3 -0.09 0.09 0.04 -0.04 3.93 3.93 2bw3A1 ILE 329 H -0.03 0.16 -0.24 -0.55 8.25 7.59 2bw3A1 ILE 329 HA -0.07 0.06 0.33 -0.75 4.18 3.75 2bw3A1 ILE 329 HB 0.09 0.11 0.09 -0.04 1.89 2.13 2bw3A1 ILE 329 HG12 -0.05 -0.01 -0.01 -0.04 1.49 1.38 2bw3A1 ILE 329 HG13 -0.01 0.01 0.03 -0.04 1.21 1.20 2bw3A1 ILE 329 HG23 0.17 -0.02 -0.16 -0.04 0.93 0.88 2bw3A1 ILE 329 HD13 -0.19 0.00 -0.07 -0.04 0.88 0.59 2bw3A1 LEU 330 H 0.08 0.65 -0.03 -0.55 8.37 8.52 2bw3A1 LEU 330 HA 0.25 -0.05 0.44 -0.75 4.35 4.24 2bw3A1 LEU 330 HB2 0.05 0.08 0.10 -0.04 1.64 1.83 2bw3A1 LEU 330 HB3 0.04 0.05 0.13 -0.04 1.64 1.81 2bw3A1 LEU 330 HG -0.00 -0.02 -0.15 -0.04 1.64 1.42 2bw3A1 LEU 330 HD13 -0.13 -0.03 0.04 -0.04 0.93 0.76 2bw3A1 LEU 330 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 2bw3A1 ASP 331 H 0.03 0.72 -0.11 -0.55 8.40 8.49 2bw3A1 ASP 331 HA 0.04 -0.01 0.50 -0.75 4.63 4.41 2bw3A1 ASP 331 HB2 -0.00 0.21 0.10 -0.04 2.71 2.98 2bw3A1 ASP 331 HB3 0.01 -0.06 0.09 -0.04 2.70 2.70 2bw3A1 ASN 332 H 0.06 0.35 -0.45 -0.55 8.53 7.94 2bw3A1 ASN 332 HA 0.05 0.09 0.81 -0.75 4.76 4.96 2bw3A1 ASN 332 HB2 -0.04 0.12 0.15 -0.04 2.88 3.07 2bw3A1 ASN 332 HB3 0.00 -0.12 0.22 -0.04 2.79 2.85 2bw3A1 ASN 332 HD21 -0.02 0.22 -0.49 -0.04 7.03 6.70 2bw3A1 ASN 332 HD22 -0.05 0.38 0.01 -0.04 7.74 8.04 2bw3A1 TRP 333 H 0.26 0.36 -0.37 -0.55 7.97 7.68 2bw3A1 TRP 333 HA -0.02 0.11 0.33 -0.75 4.62 4.29 2bw3A1 TRP 333 HB2 -0.01 0.19 0.19 -0.04 3.23 3.56 2bw3A1 TRP 333 HB3 -0.00 -0.11 0.17 -0.04 3.23 3.24 2bw3A1 TRP 333 HD1 0.00 -0.02 -0.12 -0.04 7.22 7.04 2bw3A1 TRP 333 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.11 2bw3A1 TRP 333 HE3 -0.02 0.13 -0.15 -0.04 7.59 7.51 2bw3A1 TRP 333 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 2bw3A1 TRP 333 HZ3 -0.01 0.03 -0.10 -0.04 7.13 7.01 2bw3A1 TRP 333 HH2 0.00 0.03 -0.11 -0.04 7.19 7.07 2bw3A1 GLU 334 H 0.27 0.19 -0.01 -0.55 8.60 8.51 2bw3A1 GLU 334 HA 0.04 0.01 0.37 -0.75 4.29 3.96 2bw3A1 GLU 334 HB2 0.16 0.02 0.13 -0.04 2.09 2.36 2bw3A1 GLU 334 HB3 0.08 0.05 0.03 -0.04 1.99 2.11 2bw3A1 GLU 334 HG2 0.07 0.03 0.01 -0.04 2.34 2.41 2bw3A1 GLU 334 HG3 0.04 0.01 -0.03 -0.04 2.34 2.32 2bw3A1 SER 335 H 0.03 0.14 -0.41 -0.55 8.46 7.67 2bw3A1 SER 335 HA 0.01 -0.00 0.39 -0.75 4.49 4.14 2bw3A1 SER 335 HB2 0.04 0.20 0.08 -0.04 3.95 4.22 2bw3A1 SER 335 HB3 0.04 -0.03 0.08 -0.04 3.93 3.98 2bw3A1 VAL 336 H -0.08 0.70 0.00 -0.55 8.24 8.31 2bw3A1 VAL 336 HA 0.22 -0.01 0.32 -0.75 4.13 3.91 2bw3A1 VAL 336 HB -0.41 0.11 0.18 -0.04 2.12 1.96 2bw3A1 VAL 336 HG13 -0.25 -0.04 -0.18 -0.04 0.97 0.47 2bw3A1 VAL 336 HG23 -0.26 0.08 -0.02 -0.04 0.95 0.71 2bw3A1 ILE 337 H -0.41 0.58 -0.03 -0.55 8.25 7.84 2bw3A1 ILE 337 HA -0.25 -0.00 0.35 -0.75 4.18 3.52 2bw3A1 ILE 337 HB -0.15 -0.05 0.02 -0.04 1.89 1.67 2bw3A1 ILE 337 HG12 -0.33 0.19 0.12 -0.04 1.49 1.44 2bw3A1 ILE 337 HG13 -0.11 0.07 0.07 -0.04 1.21 1.20 2bw3A1 ILE 337 HG23 -0.61 0.00 0.00 -0.04 0.93 0.28 2bw3A1 ILE 337 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.81 2bw3A1 GLN 338 H -0.08 0.45 -0.29 -0.55 8.47 8.00 2bw3A1 GLN 338 HA -0.04 -0.03 0.36 -0.75 4.36 3.89 2bw3A1 GLN 338 HB2 -0.02 0.09 0.16 -0.04 2.15 2.33 2bw3A1 GLN 338 HB3 -0.02 0.14 0.17 -0.04 2.02 2.27 2bw3A1 GLN 338 HG2 -0.02 -0.01 -0.06 -0.04 2.40 2.27 2bw3A1 GLN 338 HG3 -0.02 -0.06 0.06 -0.04 2.39 2.33 2bw3A1 GLN 338 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.90 2bw3A1 GLN 338 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.69 2bw3A1 ILE 339 H -0.01 0.61 -0.04 -0.55 8.25 8.25 2bw3A1 ILE 339 HA -0.06 -0.00 0.30 -0.75 4.18 3.66 2bw3A1 ILE 339 HB 0.07 0.09 0.12 -0.04 1.89 2.13 2bw3A1 ILE 339 HG12 0.04 0.44 0.12 -0.04 1.49 2.04 2bw3A1 ILE 339 HG13 0.02 -0.04 -0.05 -0.04 1.21 1.11 2bw3A1 ILE 339 HG23 -0.40 -0.02 -0.13 -0.04 0.93 0.34 2bw3A1 ILE 339 HD13 -0.07 -0.03 -0.01 -0.04 0.88 0.73 2bw3A1 LEU 340 H -0.04 0.60 -0.14 -0.55 8.37 8.25 2bw3A1 LEU 340 HA -0.21 0.04 0.32 -0.75 4.35 3.74 2bw3A1 LEU 340 HB2 -0.11 0.10 0.02 -0.04 1.64 1.61 2bw3A1 LEU 340 HB3 -0.13 -0.11 -0.27 -0.04 1.64 1.08 2bw3A1 LEU 340 HG 0.08 0.15 -0.02 -0.04 1.64 1.81 2bw3A1 LEU 340 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.63 2bw3A1 LEU 340 HD23 -0.15 0.02 -0.04 -0.04 0.89 0.68 2bw3A1 SER 341 H -0.08 0.58 -0.21 -0.55 8.46 8.20 2bw3A1 SER 341 HA -0.07 -0.07 0.53 -0.75 4.49 4.13 2bw3A1 SER 341 HB2 -0.05 0.13 0.22 -0.04 3.95 4.20 2bw3A1 SER 341 HB3 -0.04 -0.06 0.06 -0.04 3.93 3.84 2bw3A1 GLU 342 H -0.05 0.63 0.05 -0.55 8.60 8.68 2bw3A1 GLU 342 HA -0.03 0.02 0.38 -0.75 4.29 3.90 2bw3A1 GLU 342 HB2 -0.03 -0.04 0.14 -0.04 2.09 2.12 2bw3A1 GLU 342 HB3 -0.03 -0.05 0.12 -0.04 1.99 1.99 2bw3A1 GLU 342 HG2 -0.05 0.24 0.12 -0.04 2.34 2.61 2bw3A1 GLU 342 HG3 -0.04 0.04 -0.13 -0.04 2.34 2.17 2bw3A1 ALA 343 H -0.08 0.18 -0.78 -0.55 8.40 7.17 2bw3A1 ALA 343 HA -0.03 0.16 0.84 -0.75 4.34 4.56 2bw3A1 ALA 343 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.33 2bw3A1 GLY 344 H -0.07 0.51 -0.12 -0.55 8.43 8.19 2bw3A1 GLY 344 HA2 -0.06 -0.02 0.41 -0.51 4.01 3.83 2bw3A1 GLY 344 HA3 -0.05 0.03 0.44 -0.51 4.01 3.92 2bw3A1 GLU 345 H -0.16 0.73 -0.01 -0.55 8.60 8.61 2bw3A1 GLU 345 HA -0.14 0.17 0.85 -0.75 4.29 4.41 2bw3A1 GLU 345 HB2 -0.48 0.03 0.07 -0.04 2.09 1.66 2bw3A1 GLU 345 HB3 -0.37 -0.08 0.16 -0.04 1.99 1.66 2bw3A1 GLU 345 HG2 -0.24 0.26 -0.38 -0.04 2.34 1.93 2bw3A1 GLU 345 HG3 -0.89 -0.01 -0.06 -0.04 2.34 1.34 2bw3A1 THR 346 H -0.09 0.22 -0.23 -0.55 8.28 7.62 2bw3A1 THR 346 HA -0.09 0.09 0.26 -0.75 4.39 3.90 2bw3A1 THR 346 HB -0.05 -0.01 0.03 -0.04 4.32 4.25 2bw3A1 THR 346 HG23 -0.06 0.02 -0.04 -0.04 1.22 1.10 2bw3A1 GLN 347 H -0.07 0.17 -0.26 -0.55 8.47 7.77 2bw3A1 GLN 347 HA -0.06 0.05 0.37 -0.75 4.36 3.96 2bw3A1 GLN 347 HB2 -0.04 -0.01 0.07 -0.04 2.15 2.14 2bw3A1 GLN 347 HB3 -0.04 0.06 0.00 -0.04 2.02 2.00 2bw3A1 GLN 347 HG2 -0.03 0.04 0.04 -0.04 2.40 2.41 2bw3A1 GLN 347 HG3 -0.05 -0.03 0.09 -0.04 2.39 2.37 2bw3A1 GLN 347 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2bw3A1 GLN 347 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 2bw3A1 ARG 348 H -0.07 0.34 -0.55 -0.55 8.46 7.62 2bw3A1 ARG 348 HA -0.02 0.11 0.42 -0.75 4.34 4.10 2bw3A1 ARG 348 HB2 -0.07 0.15 0.05 -0.04 1.90 1.98 2bw3A1 ARG 348 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.70 2bw3A1 ARG 348 HG2 -0.00 -0.02 -0.08 -0.04 1.67 1.54 2bw3A1 ARG 348 HG3 -0.06 -0.08 -0.06 -0.04 1.67 1.42 2bw3A1 ARG 348 HD2 -0.16 0.03 -0.01 -0.04 3.22 3.04 2bw3A1 ARG 348 HD3 0.06 0.07 -0.15 -0.04 3.22 3.16 2bw3A1 ILE 349 H -0.06 0.37 -0.19 -0.55 8.25 7.82 2bw3A1 ILE 349 HA -0.02 0.17 0.69 -0.75 4.18 4.27 2bw3A1 ILE 349 HB -0.11 -0.01 -0.01 -0.04 1.89 1.71 2bw3A1 ILE 349 HG12 0.06 -0.04 0.12 -0.04 1.49 1.59 2bw3A1 ILE 349 HG13 -0.14 0.01 0.01 -0.04 1.21 1.06 2bw3A1 ILE 349 HG23 -0.04 0.06 -0.10 -0.04 0.93 0.81 2bw3A1 ILE 349 HD13 -0.11 -0.02 -0.03 -0.04 0.88 0.68 2bw3A1 VAL 350 H -0.07 0.18 -0.23 -0.55 8.24 7.57 2bw3A1 VAL 350 HA -0.09 -0.04 0.45 -0.75 4.13 3.69 2bw3A1 VAL 350 HB -0.24 0.16 0.10 -0.04 2.12 2.10 2bw3A1 VAL 350 HG13 -0.58 -0.01 -0.07 -0.04 0.97 0.27 2bw3A1 VAL 350 HG23 -0.10 0.00 0.06 -0.04 0.95 0.87 2bw3A1 HIS 351 H -0.03 0.10 0.17 -0.55 8.41 8.10 2bw3A1 HIS 351 HA 0.04 -0.04 0.34 -0.75 4.63 4.22 2bw3A1 HIS 351 HB2 0.04 0.24 0.36 -0.04 3.26 3.87 2bw3A1 HIS 351 HB3 0.04 -0.03 0.12 -0.04 3.20 3.29 2bw3A1 HIS 351 HD2 0.03 0.04 -0.09 -0.04 6.97 6.90 2bw3A1 HIS 351 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 2bw3A1 ILE 352 H 0.12 0.53 -0.32 -0.55 8.25 8.03 2bw3A1 ILE 352 HA 0.14 0.03 0.65 -0.75 4.18 4.25 2bw3A1 ILE 352 HB 0.23 0.10 0.15 -0.04 1.89 2.33 2bw3A1 ILE 352 HG12 0.13 -0.00 0.02 -0.04 1.49 1.60 2bw3A1 ILE 352 HG13 0.12 0.11 -0.11 -0.04 1.21 1.28 2bw3A1 ILE 352 HG23 0.35 -0.04 -0.15 -0.04 0.93 1.05 2bw3A1 ILE 352 HD13 0.08 -0.03 -0.07 -0.04 0.88 0.82 2bw3A1 ASN 353 H 0.08 0.25 0.19 -0.55 8.53 8.51 2bw3A1 ASN 353 HA 0.04 0.16 0.83 -0.75 4.76 5.04 2bw3A1 ASN 353 HB2 0.05 0.15 0.04 -0.04 2.88 3.07 2bw3A1 ASN 353 HB3 0.03 -0.00 0.25 -0.04 2.79 3.02 2bw3A1 ASN 353 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 2bw3A1 ASN 353 HD22 0.02 0.08 0.04 -0.04 7.74 7.84 2bw3A1 LYS 354 H -0.17 0.26 0.05 -0.55 8.42 8.01 2bw3A1 LYS 354 HA -0.47 0.11 0.34 -0.75 4.32 3.55 2bw3A1 LYS 354 HB2 -1.33 0.06 0.10 -0.04 1.87 0.66 2bw3A1 LYS 354 HB3 -0.51 -0.02 0.10 -0.04 1.79 1.31 2bw3A1 LYS 354 HG2 -0.55 -0.01 -0.15 -0.04 1.46 0.72 2bw3A1 LYS 354 HG3 -1.22 0.04 0.05 -0.04 1.46 0.29 2bw3A1 LYS 354 HD2 -2.22 0.00 0.01 -0.04 1.69 -0.56 2bw3A1 LYS 354 HD3 -0.66 -0.01 -0.01 -0.04 1.68 0.95 2bw3A1 LYS 354 HE2 -0.35 -0.00 -0.01 -0.04 2.99 2.58 2bw3A1 LYS 354 HE3 -0.49 0.08 0.05 -0.04 2.99 2.58 2bw3A1 SER 355 H -0.15 0.10 -0.13 -0.55 8.46 7.74 2bw3A1 SER 355 HA -0.12 0.12 0.44 -0.75 4.49 4.18 2bw3A1 SER 355 HB2 -0.06 0.06 0.06 -0.04 3.95 3.97 2bw3A1 SER 355 HB3 -0.09 0.02 0.09 -0.04 3.93 3.92 2bw3A1 ILE 356 H -0.05 0.16 -0.27 -0.55 8.25 7.54 2bw3A1 ILE 356 HA -0.00 0.02 0.49 -0.75 4.18 3.94 2bw3A1 ILE 356 HB 0.01 0.15 0.22 -0.04 1.89 2.23 2bw3A1 ILE 356 HG12 -0.00 -0.10 0.06 -0.04 1.49 1.41 2bw3A1 ILE 356 HG13 0.02 0.06 0.08 -0.04 1.21 1.33 2bw3A1 ILE 356 HG23 0.05 0.02 -0.09 -0.04 0.93 0.86 2bw3A1 ILE 356 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 2bw3A1 ILE 357 H -0.04 0.37 -0.05 -0.55 8.25 7.98 2bw3A1 ILE 357 HA 0.03 0.05 0.37 -0.75 4.18 3.88 2bw3A1 ILE 357 HB -0.09 0.12 0.18 -0.04 1.89 2.05 2bw3A1 ILE 357 HG12 0.02 0.06 0.02 -0.04 1.49 1.55 2bw3A1 ILE 357 HG13 0.09 -0.06 -0.07 -0.04 1.21 1.13 2bw3A1 ILE 357 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.84 2bw3A1 ILE 357 HD13 0.08 0.01 -0.02 -0.04 0.88 0.90 2bw3A1 GLN 358 H -0.08 0.45 -0.10 -0.55 8.47 8.19 2bw3A1 GLN 358 HA -0.02 0.03 0.37 -0.75 4.36 3.99 2bw3A1 GLN 358 HB2 -0.10 -0.01 0.10 -0.04 2.15 2.09 2bw3A1 GLN 358 HB3 -0.07 0.04 0.14 -0.04 2.02 2.08 2bw3A1 GLN 358 HG2 -0.05 -0.05 -0.03 -0.04 2.40 2.23 2bw3A1 GLN 358 HG3 -0.03 -0.00 -0.19 -0.04 2.39 2.13 2bw3A1 GLN 358 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 2bw3A1 GLN 358 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2bw3A1 THR 359 H -0.01 0.41 -0.27 -0.55 8.28 7.86 2bw3A1 THR 359 HA -0.01 -0.00 0.34 -0.75 4.39 3.96 2bw3A1 THR 359 HB 0.01 0.14 0.21 -0.04 4.32 4.64 2bw3A1 THR 359 HG23 0.00 -0.03 0.11 -0.04 1.22 1.26 2bw3A1 VAL 361 HA 0.11 -0.14 0.30 -0.75 4.13 3.65 2bw3A1 VAL 361 HB 0.26 -0.09 0.01 -0.04 2.12 2.26 2bw3A1 VAL 361 HG13 0.12 0.06 -0.04 -0.04 0.97 1.07 2bw3A1 VAL 361 HG23 0.05 0.01 -0.03 -0.04 0.95 0.95 2bw3A1 ASN 362 H 0.01 0.62 -1.02 -0.55 8.53 7.59 2bw3A1 ASN 362 HA -0.01 -0.03 0.40 -0.75 4.76 4.36 2bw3A1 ASN 362 HB2 -0.02 0.11 0.22 -0.04 2.88 3.15 2bw3A1 ASN 362 HB3 -0.03 -0.07 0.05 -0.04 2.79 2.70 2bw3A1 ASN 362 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.83 2bw3A1 ASN 362 HD22 -0.02 -0.05 -0.03 -0.04 7.74 7.61 2bw3A1 ILE 363 H -0.03 0.72 0.30 -0.55 8.25 8.69 2bw3A1 ILE 363 HA -0.18 0.06 0.37 -0.75 4.18 3.67 2bw3A1 ILE 363 HB 0.04 -0.00 0.03 -0.04 1.89 1.92 2bw3A1 ILE 363 HG12 -0.05 0.04 0.04 -0.04 1.49 1.48 2bw3A1 ILE 363 HG13 -0.02 0.10 0.15 -0.04 1.21 1.39 2bw3A1 ILE 363 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.68 2bw3A1 ILE 363 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 2bw3A1 LEU 364 H -0.07 0.20 -0.24 -0.55 8.37 7.72 2bw3A1 LEU 364 HA 0.02 0.02 0.36 -0.75 4.35 4.01 2bw3A1 LEU 364 HB2 -0.46 0.14 0.07 -0.04 1.64 1.35 2bw3A1 LEU 364 HB3 -0.96 -0.07 -0.04 -0.04 1.64 0.53 2bw3A1 LEU 364 HG 0.19 0.01 -0.04 -0.04 1.64 1.76 2bw3A1 LEU 364 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.76 2bw3A1 LEU 364 HD23 0.31 -0.02 -0.02 -0.04 0.89 1.12 2bw3A1 ASP 365 H -0.19 0.65 -0.27 -0.55 8.40 8.05 2bw3A1 ASP 365 HA -0.05 -0.07 0.48 -0.75 4.63 4.24 2bw3A1 ASP 365 HB2 0.10 0.03 0.13 -0.04 2.71 2.92 2bw3A1 ASP 365 HB3 -0.03 0.22 0.18 -0.04 2.70 3.03 2bw3A1 GLY 366 H -0.30 0.47 -0.31 -0.55 8.43 7.75 2bw3A1 GLY 366 HA2 -0.13 0.00 0.42 -0.51 4.01 3.79 2bw3A1 GLY 366 HA3 -0.33 0.10 0.34 -0.51 4.01 3.61 2bw3A1 PHE 367 H -0.28 0.49 -0.45 -0.55 8.34 7.54 2bw3A1 PHE 367 HA -0.01 0.15 0.74 -0.75 4.62 4.74 2bw3A1 PHE 367 HB2 0.09 0.13 0.06 -0.04 3.15 3.39 2bw3A1 PHE 367 HB3 -0.07 -0.11 0.09 -0.04 3.06 2.92 2bw3A1 PHE 367 HD2 0.00 -0.03 -0.03 -0.04 7.28 7.18 2bw3A1 PHE 367 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 2bw3A1 PHE 367 HZ -0.01 0.02 -0.10 -0.04 7.32 7.19 2bw3A1 GLU 368 H 0.10 0.50 -0.17 -0.55 8.60 8.48 2bw3A1 GLU 368 HA 0.36 -0.07 0.43 -0.75 4.29 4.26 2bw3A1 GLU 368 HB2 0.10 0.21 0.16 -0.04 2.09 2.53 2bw3A1 GLU 368 HB3 0.14 -0.05 0.04 -0.04 1.99 2.08 2bw3A1 GLU 368 HG2 0.13 0.13 0.15 -0.04 2.34 2.71 2bw3A1 GLU 368 HG3 0.20 0.05 0.09 -0.04 2.34 2.64 2bw3A1 ARG 369 H 0.09 0.28 -0.28 -0.55 8.46 7.99 2bw3A1 ARG 369 HA 0.08 0.06 0.39 -0.75 4.34 4.11 2bw3A1 ARG 369 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 2bw3A1 ARG 369 HB3 0.03 0.10 0.02 -0.04 1.80 1.91 2bw3A1 ARG 369 HG2 -0.00 0.04 -0.04 -0.04 1.67 1.63 2bw3A1 ARG 369 HG3 0.01 -0.02 -0.13 -0.04 1.67 1.49 2bw3A1 ARG 369 HD2 0.03 -0.05 0.04 -0.04 3.22 3.20 2bw3A1 ARG 369 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 2bw3A1 ILE 370 H 0.09 0.21 -0.34 -0.55 8.25 7.66 2bw3A1 ILE 370 HA 0.04 0.09 0.45 -0.75 4.18 4.00 2bw3A1 ILE 370 HB -0.09 0.11 0.15 -0.04 1.89 2.02 2bw3A1 ILE 370 HG12 0.05 0.01 0.04 -0.04 1.49 1.55 2bw3A1 ILE 370 HG13 0.10 0.02 0.09 -0.04 1.21 1.38 2bw3A1 ILE 370 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.84 2bw3A1 ILE 370 HD13 0.21 0.01 0.01 -0.04 0.88 1.07 2bw3A1 PHE 371 H 0.12 0.48 -0.10 -0.55 8.34 8.30 2bw3A1 PHE 371 HA 0.07 -0.02 0.27 -0.75 4.62 4.19 2bw3A1 PHE 371 HB2 0.09 0.09 0.08 -0.04 3.15 3.36 2bw3A1 PHE 371 HB3 0.08 0.00 -0.26 -0.04 3.06 2.84 2bw3A1 PHE 371 HD2 0.08 0.00 -0.08 -0.04 7.28 7.25 2bw3A1 PHE 371 HE2 -0.00 0.08 -0.01 -0.04 7.38 7.41 2bw3A1 PHE 371 HZ -0.07 0.02 -0.18 -0.04 7.32 7.04 2bw3A1 LYS 372 H 0.21 0.52 -0.22 -0.55 8.42 8.37 2bw3A1 LYS 372 HA 0.13 0.02 0.33 -0.75 4.32 4.04 2bw3A1 LYS 372 HB2 0.11 -0.02 0.08 -0.04 1.87 2.00 2bw3A1 LYS 372 HB3 0.09 0.08 0.12 -0.04 1.79 2.04 2bw3A1 LYS 372 HG2 0.07 0.03 -0.25 -0.04 1.46 1.27 2bw3A1 LYS 372 HG3 0.07 -0.03 -0.01 -0.04 1.46 1.44 2bw3A1 LYS 372 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.64 2bw3A1 LYS 372 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 2bw3A1 LYS 372 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 2bw3A1 LYS 372 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.94 2bw3A1 GLU 373 H 0.09 0.59 -0.14 -0.55 8.60 8.60 2bw3A1 GLU 373 HA 0.09 0.02 0.46 -0.75 4.29 4.11 2bw3A1 GLU 373 HB2 0.05 0.04 0.16 -0.04 2.09 2.29 2bw3A1 GLU 373 HB3 0.04 -0.02 0.07 -0.04 1.99 2.04 2bw3A1 GLU 373 HG2 0.03 0.14 0.12 -0.04 2.34 2.59 2bw3A1 GLU 373 HG3 -0.05 -0.06 0.00 -0.04 2.34 2.20 2bw3A1 LEU 374 H 0.12 0.56 -0.21 -0.55 8.37 8.30 2bw3A1 LEU 374 HA 0.15 0.10 0.52 -0.75 4.35 4.37 2bw3A1 LEU 374 HB2 0.12 0.07 -0.01 -0.04 1.64 1.77 2bw3A1 LEU 374 HB3 0.14 -0.19 -0.05 -0.04 1.64 1.50 2bw3A1 LEU 374 HG 0.12 0.18 -0.03 -0.04 1.64 1.87 2bw3A1 LEU 374 HD13 0.25 -0.03 -0.10 -0.04 0.93 1.00 2bw3A1 LEU 374 HD23 0.18 0.02 -0.22 -0.04 0.89 0.83 2bw3A1 GLN 375 H 0.13 0.41 -0.41 -0.55 8.47 8.06 2bw3A1 GLN 375 HA 0.11 0.00 0.79 -0.75 4.36 4.51 2bw3A1 GLN 375 HB2 0.12 0.17 0.03 -0.04 2.15 2.43 2bw3A1 GLN 375 HB3 0.09 -0.02 0.04 -0.04 2.02 2.09 2bw3A1 GLN 375 HG2 0.15 -0.17 -0.17 -0.04 2.40 2.17 2bw3A1 GLN 375 HG3 0.18 -0.10 -0.26 -0.04 2.39 2.17 2bw3A1 GLN 375 HE21 0.11 0.26 -0.18 -0.04 6.97 7.12 2bw3A1 GLN 375 HE22 0.09 -0.01 -0.08 -0.04 7.69 7.65 2bw3A1 THR 376 H 0.10 0.24 -0.25 -0.55 8.28 7.81 2bw3A1 THR 376 HA 0.05 0.04 0.57 -0.75 4.39 4.29 2bw3A1 THR 376 HB 0.09 0.10 0.13 -0.04 4.32 4.60 2bw3A1 THR 376 HG23 0.11 0.07 -0.09 -0.04 1.22 1.27 2bw3A1 CYS 377 H 0.04 0.07 0.20 -0.55 8.50 8.27 2bw3A1 CYS 377 HA 0.03 0.24 0.25 -0.75 4.58 4.35 2bw3A1 CYS 377 HB2 0.16 0.05 0.15 -0.04 2.97 3.29 2bw3A1 CYS 377 HB3 0.05 0.03 0.03 -0.04 2.97 3.04 2bw3A1 SER 378 H 0.04 -0.02 0.17 -0.55 8.46 8.11 2bw3A1 SER 378 HA 0.00 0.25 0.77 -0.75 4.49 4.75 2bw3A1 SER 378 HB2 0.01 0.06 0.13 -0.04 3.95 4.10 2bw3A1 SER 378 HB3 0.00 -0.00 0.05 -0.04 3.93 3.95 2bw3A1 SER 379 H 0.05 0.10 -0.04 -0.55 8.46 8.02 2bw3A1 SER 379 HA 0.06 0.21 0.64 -0.75 4.49 4.64 2bw3A1 SER 379 HB2 0.12 0.07 0.09 -0.04 3.95 4.19 2bw3A1 SER 379 HB3 0.07 0.04 -0.11 -0.04 3.93 3.89 2bw3A1 PRO 380 HA 0.02 0.15 0.48 -0.51 4.44 4.58 2bw3A1 PRO 380 HB2 -0.04 -0.08 0.04 -0.04 2.28 2.16 2bw3A1 PRO 380 HB3 0.01 0.12 0.12 -0.04 2.02 2.23 2bw3A1 PRO 380 HG2 0.07 -0.05 0.05 -0.04 2.03 2.06 2bw3A1 PRO 380 HG3 0.04 0.18 -0.02 -0.04 2.03 2.20 2bw3A1 PRO 380 HD2 0.09 0.04 0.19 -0.04 3.68 3.97 2bw3A1 PRO 380 HD3 0.06 0.18 0.18 -0.04 3.65 4.02 2bw3A1 SER 381 H 0.01 0.12 0.24 -0.55 8.46 8.28 2bw3A1 SER 381 HA 0.13 0.24 0.91 -0.75 4.49 5.02 2bw3A1 SER 381 HB2 0.13 -0.06 0.18 -0.04 3.95 4.16 2bw3A1 SER 381 HB3 0.11 0.17 0.01 -0.04 3.93 4.18 2bw3A1 LEU 382 H 0.01 0.25 0.19 -0.55 8.37 8.27 2bw3A1 LEU 382 HA 0.08 -0.01 0.26 -0.75 4.35 3.92 2bw3A1 LEU 382 HB2 0.02 0.44 0.15 -0.04 1.64 2.22 2bw3A1 LEU 382 HB3 0.05 0.04 0.04 -0.04 1.64 1.73 2bw3A1 LEU 382 HG 0.02 -0.12 -0.02 -0.04 1.64 1.48 2bw3A1 LEU 382 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 2bw3A1 LEU 382 HD23 0.03 0.02 -0.11 -0.04 0.89 0.79 2bw3A1 CYS 383 H -0.11 0.15 -0.33 -0.55 8.50 7.66 2bw3A1 CYS 383 HA 0.07 0.02 0.12 -0.75 4.58 4.04 2bw3A1 CYS 383 HB2 -0.02 0.04 -0.06 -0.04 2.97 2.90 2bw3A1 CYS 383 HB3 0.07 0.15 -0.14 -0.04 2.97 3.02 2bw3A1 PHE 384 H -0.06 0.55 -0.49 -0.55 8.34 7.79 2bw3A1 PHE 384 HA -0.11 0.20 0.85 -0.75 4.62 4.80 2bw3A1 PHE 384 HB2 0.00 0.16 0.03 -0.04 3.15 3.30 2bw3A1 PHE 384 HB3 -0.05 -0.09 0.09 -0.04 3.06 2.97 2bw3A1 PHE 384 HD2 -0.08 0.06 -0.05 -0.04 7.28 7.17 2bw3A1 PHE 384 HE2 -0.34 0.03 -0.04 -0.04 7.38 6.99 2bw3A1 PHE 384 HZ 0.12 0.01 -0.03 -0.04 7.32 7.38 2bw3A1 VAL 385 H 0.02 0.44 -0.22 -0.55 8.24 7.93 2bw3A1 VAL 385 HA 0.02 0.03 0.40 -0.75 4.13 3.83 2bw3A1 VAL 385 HB 0.02 0.12 0.19 -0.04 2.12 2.40 2bw3A1 VAL 385 HG13 -0.24 -0.02 -0.08 -0.04 0.97 0.59 2bw3A1 VAL 385 HG23 0.23 0.01 0.07 -0.04 0.95 1.22 2bw3A1 VAL 386 H -0.29 0.24 -0.08 -0.55 8.24 7.55 2bw3A1 VAL 386 HA -0.54 0.01 0.40 -0.75 4.13 3.25 2bw3A1 VAL 386 HB -0.89 0.14 0.10 -0.04 2.12 1.42 2bw3A1 VAL 386 HG13 -0.55 0.01 -0.09 -0.04 0.97 0.29 2bw3A1 VAL 386 HG23 -0.48 -0.01 -0.02 -0.04 0.95 0.40 2bw3A1 PRO 387 HA -0.29 0.05 0.39 -0.51 4.44 4.08 2bw3A1 PRO 387 HB2 -0.08 0.11 -0.02 -0.04 2.28 2.24 2bw3A1 PRO 387 HB3 -0.11 0.01 0.05 -0.04 2.02 1.94 2bw3A1 PRO 387 HG2 0.11 0.13 0.11 -0.04 2.03 2.34 2bw3A1 PRO 387 HG3 -0.31 0.06 0.05 -0.04 2.03 1.79 2bw3A1 PRO 387 HD2 -0.20 -0.11 -0.44 -0.04 3.68 2.89 2bw3A1 PRO 387 HD3 -0.99 0.11 0.06 -0.04 3.65 2.79 2bw3A1 SER 388 H -0.20 0.47 -0.47 -0.55 8.46 7.72 2bw3A1 SER 388 HA -0.06 0.00 0.53 -0.75 4.49 4.20 2bw3A1 SER 388 HB2 -0.09 0.17 0.22 -0.04 3.95 4.21 2bw3A1 SER 388 HB3 0.21 -0.13 0.03 -0.04 3.93 4.00 2bw3A1 ILE 389 H -0.57 0.53 -0.05 -0.55 8.25 7.61 2bw3A1 ILE 389 HA -0.53 -0.02 0.48 -0.75 4.18 3.35 2bw3A1 ILE 389 HB -0.57 0.20 0.22 -0.04 1.89 1.70 2bw3A1 ILE 389 HG12 -1.20 -0.06 0.04 -0.04 1.49 0.23 2bw3A1 ILE 389 HG13 -2.24 0.01 0.03 -0.04 1.21 -1.03 2bw3A1 ILE 389 HG23 -0.30 -0.02 -0.12 -0.04 0.93 0.45 2bw3A1 ILE 389 HD13 -1.09 -0.01 -0.08 -0.04 0.88 -0.34 2bw3A1 LEU 390 H -0.27 0.46 -0.15 -0.55 8.37 7.87 2bw3A1 LEU 390 HA -0.12 0.02 0.42 -0.75 4.35 3.92 2bw3A1 LEU 390 HB2 -0.15 0.13 0.13 -0.04 1.64 1.71 2bw3A1 LEU 390 HB3 -0.09 -0.03 0.00 -0.04 1.64 1.49 2bw3A1 LEU 390 HG -0.22 0.08 0.03 -0.04 1.64 1.49 2bw3A1 LEU 390 HD13 -0.15 -0.00 -0.04 -0.04 0.93 0.70 2bw3A1 LEU 390 HD23 -0.08 -0.01 -0.00 -0.04 0.89 0.75 2bw3A1 LYS 391 H -0.11 0.50 -0.27 -0.55 8.42 7.99 2bw3A1 LYS 391 HA -0.02 0.00 0.46 -0.75 4.32 4.00 2bw3A1 LYS 391 HB2 -0.04 0.04 0.13 -0.04 1.87 1.95 2bw3A1 LYS 391 HB3 -0.02 0.11 0.22 -0.04 1.79 2.06 2bw3A1 LYS 391 HG2 0.02 -0.03 -0.00 -0.04 1.46 1.40 2bw3A1 LYS 391 HG3 0.07 -0.02 -0.25 -0.04 1.46 1.23 2bw3A1 LYS 391 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2bw3A1 LYS 391 HD3 -0.01 -0.04 0.09 -0.04 1.68 1.69 2bw3A1 LYS 391 HE2 -0.04 0.04 0.00 -0.04 2.99 2.96 2bw3A1 LYS 391 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2bw3A1 VAL 392 H -0.01 0.56 -0.15 -0.55 8.24 8.09 2bw3A1 VAL 392 HA 0.26 -0.00 0.38 -0.75 4.13 4.01 2bw3A1 VAL 392 HB 0.02 0.11 0.15 -0.04 2.12 2.36 2bw3A1 VAL 392 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 2bw3A1 VAL 392 HG23 0.10 0.05 0.04 -0.04 0.95 1.09 2bw3A1 LYS 393 H -0.03 0.47 -0.22 -0.55 8.42 8.09 2bw3A1 LYS 393 HA 0.00 0.01 0.31 -0.75 4.32 3.89 2bw3A1 LYS 393 HB2 -0.04 0.13 0.11 -0.04 1.87 2.02 2bw3A1 LYS 393 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 2bw3A1 LYS 393 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.33 2bw3A1 LYS 393 HG3 -0.07 0.25 0.10 -0.04 1.46 1.70 2bw3A1 LYS 393 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.55 2bw3A1 LYS 393 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 2bw3A1 LYS 393 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.88 2bw3A1 LYS 393 HE3 -0.11 0.00 -0.07 -0.04 2.99 2.77 2bw3A1 GLU 394 H -0.01 0.44 -0.24 -0.55 8.60 8.25 2bw3A1 GLU 394 HA -0.01 0.01 0.46 -0.75 4.29 4.00 2bw3A1 GLU 394 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 2bw3A1 GLU 394 HB3 -0.01 0.09 0.21 -0.04 1.99 2.24 2bw3A1 GLU 394 HG2 -0.01 0.04 -0.32 -0.04 2.34 2.01 2bw3A1 GLU 394 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.21 2bw3A1 ILE 395 H 0.04 0.65 -0.03 -0.55 8.25 8.36 2bw3A1 ILE 395 HA -0.02 -0.03 0.36 -0.75 4.18 3.74 2bw3A1 ILE 395 HB 0.15 0.12 0.14 -0.04 1.89 2.26 2bw3A1 ILE 395 HG12 -0.06 -0.07 0.05 -0.04 1.49 1.37 2bw3A1 ILE 395 HG13 0.02 0.17 0.09 -0.04 1.21 1.45 2bw3A1 ILE 395 HG23 -0.18 -0.03 -0.11 -0.04 0.93 0.57 2bw3A1 ILE 395 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.66 2bw3A1 CYS 396 H 0.05 0.43 -0.39 -0.55 8.50 8.05 2bw3A1 CYS 396 HA 0.02 0.07 0.72 -0.75 4.58 4.64 2bw3A1 CYS 396 HB2 0.04 0.07 0.05 -0.04 2.97 3.08 2bw3A1 CYS 396 HB3 0.02 -0.06 0.19 -0.04 2.97 3.07 2bw3A1 SER 397 H 0.00 0.41 -0.50 -0.55 8.46 7.82 2bw3A1 SER 397 HA -0.01 0.04 0.51 -0.75 4.49 4.27 2bw3A1 SER 397 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 2bw3A1 SER 397 HB3 -0.01 0.01 0.17 -0.04 3.93 4.06 2bw3A1 PRO 398 HA -0.01 -0.02 0.40 -0.51 4.44 4.31 2bw3A1 PRO 398 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.26 2bw3A1 PRO 398 HB3 -0.01 -0.03 0.06 -0.04 2.02 1.99 2bw3A1 PRO 398 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.06 2bw3A1 PRO 398 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 2bw3A1 PRO 398 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 2bw3A1 PRO 398 HD3 -0.01 0.21 0.24 -0.04 3.65 4.05 2bw3A1 ASP 399 H -0.01 0.19 0.14 -0.55 8.40 8.17 2bw3A1 ASP 399 HA -0.01 0.13 0.76 -0.75 4.63 4.75 2bw3A1 ASP 399 HB2 -0.01 0.31 -0.13 -0.04 2.71 2.83 2bw3A1 ASP 399 HB3 -0.01 -0.08 0.11 -0.04 2.70 2.68 2bw3A1 VAL 400 H -0.01 0.22 0.10 -0.55 8.24 8.00 2bw3A1 VAL 400 HA -0.01 0.10 0.40 -0.75 4.13 3.87 2bw3A1 VAL 400 HB -0.01 0.02 0.09 -0.04 2.12 2.18 2bw3A1 VAL 400 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 2bw3A1 VAL 400 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 2bw3A1 GLY 401 H -0.01 0.04 -0.37 -0.55 8.43 7.55 2bw3A1 GLY 401 HA2 -0.01 0.10 0.47 -0.51 4.01 4.05 2bw3A1 GLY 401 HA3 -0.01 -0.00 0.25 -0.51 4.01 3.74 2bw3A1 ASP 402 H -0.01 0.47 -0.36 -0.55 8.40 7.95 2bw3A1 ASP 402 HA -0.01 0.05 0.65 -0.75 4.63 4.56 2bw3A1 ASP 402 HB2 -0.01 0.10 0.11 -0.04 2.71 2.87 2bw3A1 ASP 402 HB3 -0.01 -0.04 -0.03 -0.04 2.70 2.58 2bw3A1 VAL 403 H -0.00 0.09 0.21 -0.55 8.24 7.99 2bw3A1 VAL 403 HA -0.00 0.16 0.51 -0.75 4.13 4.05 2bw3A1 VAL 403 HB 0.00 -0.03 0.17 -0.04 2.12 2.22 2bw3A1 VAL 403 HG13 -0.01 0.04 0.08 -0.04 0.97 1.05 2bw3A1 VAL 403 HG23 0.00 -0.06 0.03 -0.04 0.95 0.88 2bw3A1 ALA 404 H -0.00 0.19 0.18 -0.55 8.40 8.22 2bw3A1 ALA 404 HA -0.00 0.14 0.43 -0.75 4.34 4.15 2bw3A1 ALA 404 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 2bw3A1 ASP 405 H 0.00 0.11 -0.14 -0.55 8.40 7.82 2bw3A1 ASP 405 HA 0.00 0.08 0.45 -0.75 4.63 4.41 2bw3A1 ASP 405 HB2 0.02 -0.03 0.01 -0.04 2.71 2.66 2bw3A1 ASP 405 HB3 0.02 0.07 -0.08 -0.04 2.70 2.67 2bw3A1 ILE 406 H 0.00 0.16 -0.30 -0.55 8.25 7.56 2bw3A1 ILE 406 HA -0.00 0.10 0.57 -0.75 4.18 4.10 2bw3A1 ILE 406 HB -0.00 0.07 0.16 -0.04 1.89 2.08 2bw3A1 ILE 406 HG12 0.01 -0.14 0.02 -0.04 1.49 1.34 2bw3A1 ILE 406 HG13 0.01 0.02 0.09 -0.04 1.21 1.29 2bw3A1 ILE 406 HG23 -0.00 0.03 -0.03 -0.04 0.93 0.88 2bw3A1 ILE 406 HD13 0.04 0.04 0.01 -0.04 0.88 0.93 2bw3A1 ALA 407 H -0.01 0.38 -0.08 -0.55 8.40 8.14 2bw3A1 ALA 407 HA -0.01 0.09 0.32 -0.75 4.34 3.98 2bw3A1 ALA 407 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 2bw3A1 LYS 408 H -0.02 0.42 -0.27 -0.55 8.42 8.00 2bw3A1 LYS 408 HA -0.02 0.05 0.45 -0.75 4.32 4.04 2bw3A1 LYS 408 HB2 -0.02 0.07 0.12 -0.04 1.87 1.99 2bw3A1 LYS 408 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 2bw3A1 LYS 408 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.42 2bw3A1 LYS 408 HG3 -0.01 0.29 0.14 -0.04 1.46 1.84 2bw3A1 LYS 408 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 2bw3A1 LYS 408 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.65 2bw3A1 LYS 408 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 2bw3A1 LYS 408 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 2bw3A1 LEU 409 H -0.04 0.38 -0.19 -0.55 8.37 7.97 2bw3A1 LEU 409 HA -0.13 0.05 0.45 -0.75 4.35 3.97 2bw3A1 LEU 409 HB2 -0.10 0.01 0.15 -0.04 1.64 1.66 2bw3A1 LEU 409 HB3 -0.07 0.11 0.22 -0.04 1.64 1.86 2bw3A1 LEU 409 HG -0.22 0.00 -0.34 -0.04 1.64 1.04 2bw3A1 LEU 409 HD13 -0.74 -0.01 -0.09 -0.04 0.93 0.05 2bw3A1 LEU 409 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.66 2bw3A1 LYS 410 H -0.04 0.60 -0.15 -0.55 8.42 8.27 2bw3A1 LYS 410 HA -0.03 -0.02 0.40 -0.75 4.32 3.92 2bw3A1 LYS 410 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 2bw3A1 LYS 410 HB3 -0.01 0.26 0.04 -0.04 1.79 2.04 2bw3A1 LYS 410 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2bw3A1 LYS 410 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 2bw3A1 LYS 410 HD2 -0.01 -0.11 -0.10 -0.04 1.69 1.42 2bw3A1 LYS 410 HD3 -0.00 0.17 -0.15 -0.04 1.68 1.65 2bw3A1 LYS 410 HE2 -0.01 0.11 0.03 -0.04 2.99 3.07 2bw3A1 LYS 410 HE3 -0.01 -0.12 -0.02 -0.04 2.99 2.80 2bw3A1 VAL 411 H -0.03 0.42 -0.20 -0.55 8.24 7.87 2bw3A1 VAL 411 HA -0.02 0.05 0.44 -0.75 4.13 3.84 2bw3A1 VAL 411 HB -0.03 0.09 0.19 -0.04 2.12 2.33 2bw3A1 VAL 411 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.83 2bw3A1 VAL 411 HG23 -0.02 0.04 0.07 -0.04 0.95 1.00 2bw3A1 ASN 412 H -0.06 0.53 -0.20 -0.55 8.53 8.25 2bw3A1 ASN 412 HA -0.04 -0.01 0.41 -0.75 4.76 4.36 2bw3A1 ASN 412 HB2 -0.10 0.12 0.23 -0.04 2.88 3.10 2bw3A1 ASN 412 HB3 -0.07 -0.07 0.05 -0.04 2.79 2.66 2bw3A1 ASN 412 HD21 -0.03 -0.02 -0.08 -0.04 7.03 6.86 2bw3A1 ASN 412 HD22 -0.06 -0.00 -0.12 -0.04 7.74 7.52 2bw3A1 ILE 413 H -0.08 0.67 -0.07 -0.55 8.25 8.22 2bw3A1 ILE 413 HA -0.08 -0.01 0.27 -0.75 4.18 3.60 2bw3A1 ILE 413 HB -0.03 0.17 0.14 -0.04 1.89 2.12 2bw3A1 ILE 413 HG12 -0.15 -0.06 -0.06 -0.04 1.49 1.18 2bw3A1 ILE 413 HG13 -0.18 0.13 0.00 -0.04 1.21 1.12 2bw3A1 ILE 413 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.64 2bw3A1 ILE 413 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.66 2bw3A1 ILE 414 H -0.03 0.59 -0.17 -0.55 8.25 8.08 2bw3A1 ILE 414 HA -0.02 -0.02 0.33 -0.75 4.18 3.71 2bw3A1 ILE 414 HB -0.02 0.11 0.17 -0.04 1.89 2.11 2bw3A1 ILE 414 HG12 -0.01 -0.09 0.01 -0.04 1.49 1.35 2bw3A1 ILE 414 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.18 2bw3A1 ILE 414 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 2bw3A1 ILE 414 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 2bw3A1 LYS 415 H -0.03 0.58 -0.18 -0.55 8.42 8.24 2bw3A1 LYS 415 HA -0.02 -0.01 0.41 -0.75 4.32 3.94 2bw3A1 LYS 415 HB2 -0.02 0.03 0.13 -0.04 1.87 1.97 2bw3A1 LYS 415 HB3 -0.03 0.16 0.20 -0.04 1.79 2.08 2bw3A1 LYS 415 HG2 -0.02 -0.05 -0.23 -0.04 1.46 1.12 2bw3A1 LYS 415 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 2bw3A1 LYS 415 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 2bw3A1 LYS 415 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.62 2bw3A1 LYS 415 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2bw3A1 LYS 415 HE3 -0.03 0.08 0.03 -0.04 2.99 3.04 2bw3A1 ASN 416 H -0.03 0.66 -0.11 -0.55 8.53 8.50 2bw3A1 ASN 416 HA -0.02 -0.03 0.54 -0.75 4.76 4.49 2bw3A1 ASN 416 HB2 -0.05 0.15 0.14 -0.04 2.88 3.09 2bw3A1 ASN 416 HB3 -0.04 -0.11 0.09 -0.04 2.79 2.69 2bw3A1 ASN 416 HD21 -0.03 -0.02 -0.19 -0.04 7.03 6.75 2bw3A1 ASN 416 HD22 -0.05 0.02 -0.12 -0.04 7.74 7.55 2bw3A1 VAL 417 H -0.00 0.64 -0.15 -0.55 8.24 8.18 2bw3A1 VAL 417 HA 0.15 -0.07 0.44 -0.75 4.13 3.89 2bw3A1 VAL 417 HB -0.01 0.21 0.18 -0.04 2.12 2.46 2bw3A1 VAL 417 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.82 2bw3A1 VAL 417 HG23 0.07 0.04 -0.01 -0.04 0.95 1.01 2bw3A1 ARG 418 H -0.01 0.44 -0.24 -0.55 8.46 8.10 2bw3A1 ARG 418 HA -0.02 0.00 0.54 -0.75 4.34 4.11 2bw3A1 ARG 418 HB2 -0.03 0.01 0.10 -0.04 1.90 1.94 2bw3A1 ARG 418 HB3 -0.02 0.18 0.20 -0.04 1.80 2.12 2bw3A1 ARG 418 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 2bw3A1 ARG 418 HG3 -0.01 0.01 -0.26 -0.04 1.67 1.37 2bw3A1 ARG 418 HD2 -0.02 -0.07 0.06 -0.04 3.22 3.15 2bw3A1 ARG 418 HD3 -0.03 0.00 0.00 -0.04 3.22 3.15 2bw3A1 ILE 419 H -0.00 0.52 0.08 -0.55 8.25 8.30 2bw3A1 ILE 419 HA -0.00 0.10 0.46 -0.75 4.18 3.99 2bw3A1 ILE 419 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 2bw3A1 ILE 419 HG12 -0.01 0.03 0.06 -0.04 1.49 1.52 2bw3A1 ILE 419 HG13 -0.01 0.01 -0.29 -0.04 1.21 0.88 2bw3A1 ILE 419 HG23 -0.01 0.06 0.05 -0.04 0.93 0.99 2bw3A1 ILE 419 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.75 2bw3A1 ILE 420 H 0.02 0.57 -0.19 -0.55 8.25 8.10 2bw3A1 ILE 420 HA -0.02 0.20 0.93 -0.75 4.18 4.54 2bw3A1 ILE 420 HB -0.03 0.09 0.10 -0.04 1.89 2.02 2bw3A1 ILE 420 HG12 -0.05 0.01 -0.11 -0.04 1.49 1.31 2bw3A1 ILE 420 HG13 -0.03 -0.05 -0.09 -0.04 1.21 1.00 2bw3A1 ILE 420 HG23 -0.14 -0.03 -0.17 -0.04 0.93 0.55 2bw3A1 ILE 420 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.63 2bw3A1 TRP 421 H 0.17 0.29 0.07 -0.55 7.97 7.95 2bw3A1 TRP 421 HA -0.13 0.04 0.43 -0.75 4.62 4.21 2bw3A1 TRP 421 HB2 -0.14 -0.05 0.06 -0.04 3.23 3.06 2bw3A1 TRP 421 HB3 -0.13 0.17 0.29 -0.04 3.23 3.53 2bw3A1 TRP 421 HD1 -0.18 0.03 -0.05 -0.04 7.22 6.97 2bw3A1 TRP 421 HE1 -0.20 -0.02 -0.01 -0.04 10.20 9.94 2bw3A1 TRP 421 HE3 -0.18 0.02 0.01 -0.04 7.59 7.40 2bw3A1 TRP 421 HZ2 -0.14 -0.02 -0.01 -0.04 7.44 7.23 2bw3A1 TRP 421 HZ3 -0.23 0.04 -0.08 -0.04 7.13 6.81 2bw3A1 TRP 421 HH2 -0.20 -0.00 -0.09 -0.04 7.19 6.86 2bw3A1 GLU 422 H 0.06 0.74 0.25 -0.55 8.60 9.10 2bw3A1 GLU 422 HA -0.10 -0.04 0.24 -0.75 4.29 3.63 2bw3A1 GLU 422 HB2 -0.02 0.16 0.25 -0.04 2.09 2.44 2bw3A1 GLU 422 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.93 2bw3A1 GLU 422 HG2 -0.21 -0.06 0.02 -0.04 2.34 2.04 2bw3A1 GLU 422 HG3 -0.15 0.14 0.05 -0.04 2.34 2.34 2bw3A1 GLU 423 H 0.03 0.36 -0.34 -0.55 8.60 8.10 2bw3A1 GLU 423 HA 0.02 -0.03 0.35 -0.75 4.29 3.88 2bw3A1 GLU 423 HB2 0.02 0.10 -0.23 -0.04 2.09 1.94 2bw3A1 GLU 423 HB3 0.02 -0.04 -0.08 -0.04 1.99 1.84 2bw3A1 GLU 423 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 2bw3A1 GLU 423 HG3 0.00 0.01 0.08 -0.04 2.34 2.40 2bw3A1 ASN 424 H 0.07 0.37 -0.61 -0.55 8.53 7.80 2bw3A1 ASN 424 HA 0.06 0.20 1.02 -0.75 4.76 5.28 2bw3A1 ASN 424 HB2 0.04 0.22 0.17 -0.04 2.88 3.27 2bw3A1 ASN 424 HB3 0.04 -0.16 0.20 -0.04 2.79 2.82 2bw3A1 ASN 424 HD21 -0.01 -0.09 -0.00 -0.04 7.03 6.89 2bw3A1 ASN 424 HD22 -0.01 0.51 0.12 -0.04 7.74 8.32 2bw3A1 LEU 425 H 0.05 0.43 -0.17 -0.55 8.37 8.14 2bw3A1 LEU 425 HA -0.12 0.03 0.65 -0.75 4.35 4.15 2bw3A1 LEU 425 HB2 0.08 0.14 0.05 -0.04 1.64 1.88 2bw3A1 LEU 425 HB3 -0.18 -0.15 0.12 -0.04 1.64 1.40 2bw3A1 LEU 425 HG -0.15 0.17 -0.12 -0.04 1.64 1.50 2bw3A1 LEU 425 HD13 -0.54 -0.03 -0.06 -0.04 0.93 0.26 2bw3A1 LEU 425 HD23 -0.55 -0.02 -0.06 -0.04 0.89 0.22 2bw3A1 SER 426 H 0.76 0.05 0.23 -0.55 8.46 8.96 2bw3A1 SER 426 HA 0.18 0.31 0.86 -0.75 4.49 5.08 2bw3A1 SER 426 HB2 0.28 -0.06 0.18 -0.04 3.95 4.31 2bw3A1 SER 426 HB3 0.26 0.21 -0.03 -0.04 3.93 4.32 2bw3A1 ILE 427 H -0.05 0.27 0.16 -0.55 8.25 8.07 2bw3A1 ILE 427 HA -0.08 0.04 0.39 -0.75 4.18 3.77 2bw3A1 ILE 427 HB -0.30 0.04 0.13 -0.04 1.89 1.71 2bw3A1 ILE 427 HG12 -0.47 0.09 -0.02 -0.04 1.49 1.05 2bw3A1 ILE 427 HG13 -0.92 0.01 -0.04 -0.04 1.21 0.22 2bw3A1 ILE 427 HG23 -1.18 0.03 -0.03 -0.04 0.93 -0.29 2bw3A1 ILE 427 HD13 -0.18 -0.03 -0.09 -0.04 0.88 0.54 2bw3A1 TRP 428 H -0.10 0.07 -0.30 -0.55 7.97 7.09 2bw3A1 TRP 428 HA -0.24 0.13 0.36 -0.75 4.62 4.11 2bw3A1 TRP 428 HB2 -0.28 -0.07 0.01 -0.04 3.23 2.86 2bw3A1 TRP 428 HB3 -0.15 0.12 -0.03 -0.04 3.23 3.13 2bw3A1 TRP 428 HD1 -0.06 -0.09 0.01 -0.04 7.22 7.04 2bw3A1 TRP 428 HE1 0.08 0.03 -0.01 -0.04 10.20 10.25 2bw3A1 TRP 428 HE3 0.12 0.01 -0.00 -0.04 7.59 7.67 2bw3A1 TRP 428 HZ2 0.21 0.01 -0.02 -0.04 7.44 7.61 2bw3A1 TRP 428 HZ3 0.16 0.10 -0.02 -0.04 7.13 7.32 2bw3A1 TRP 428 HH2 0.13 0.09 -0.01 -0.04 7.19 7.36 2bw3A1 HIS 429 H 0.11 0.18 -0.16 -0.55 8.41 7.99 2bw3A1 HIS 429 HA 0.01 0.14 0.46 -0.75 4.63 4.49 2bw3A1 HIS 429 HB2 -0.28 0.09 0.17 -0.04 3.26 3.20 2bw3A1 HIS 429 HB3 -0.30 -0.03 0.04 -0.04 3.20 2.87 2bw3A1 HIS 429 HD2 0.02 0.02 0.09 -0.04 6.97 7.05 2bw3A1 HIS 429 HE1 0.10 0.05 0.15 -0.04 7.75 8.00 2bw3A1 TYR 430 H 0.11 0.29 -0.08 -0.55 8.29 8.05 2bw3A1 TYR 430 HA 0.11 0.07 0.54 -0.75 4.56 4.53 2bw3A1 TYR 430 HB2 -0.07 0.04 0.06 -0.04 3.06 3.05 2bw3A1 TYR 430 HB3 0.00 -0.05 0.01 -0.04 2.98 2.90 2bw3A1 TYR 430 HD2 0.01 0.05 -0.04 -0.04 7.15 7.12 2bw3A1 TYR 430 HE2 -0.07 0.05 -0.08 -0.04 6.85 6.71 2bw3A1 THR 431 H -0.06 0.53 -0.20 -0.55 8.28 8.00 2bw3A1 THR 431 HA -0.12 0.02 0.49 -0.75 4.39 4.03 2bw3A1 THR 431 HB -0.19 0.10 0.06 -0.04 4.32 4.25 2bw3A1 THR 431 HG23 -0.63 -0.00 -0.10 -0.04 1.22 0.45 2bw3A1 ALA 432 H 0.02 0.44 -0.22 -0.55 8.40 8.09 2bw3A1 ALA 432 HA 0.15 0.07 0.29 -0.75 4.34 4.10 2bw3A1 ALA 432 HB3 0.10 0.03 -0.15 -0.04 1.41 1.35 2bw3A1 PHE 433 H 0.21 0.39 -0.22 -0.55 8.34 8.17 2bw3A1 PHE 433 HA 0.05 0.11 0.52 -0.75 4.62 4.55 2bw3A1 PHE 433 HB2 -0.03 -0.08 0.17 -0.04 3.15 3.16 2bw3A1 PHE 433 HB3 0.05 0.06 0.14 -0.04 3.06 3.27 2bw3A1 PHE 433 HD2 0.04 0.05 0.07 -0.04 7.28 7.40 2bw3A1 PHE 433 HE2 0.00 0.02 -0.01 -0.04 7.38 7.36 2bw3A1 PHE 433 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 2bw3A1 PHE 434 H 0.22 0.31 -0.35 -0.55 8.34 7.97 2bw3A1 PHE 434 HA -0.12 0.05 0.31 -0.75 4.62 4.10 2bw3A1 PHE 434 HB2 0.00 -0.04 0.10 -0.04 3.15 3.18 2bw3A1 PHE 434 HB3 -0.17 0.14 0.14 -0.04 3.06 3.14 2bw3A1 PHE 434 HD2 0.05 0.02 -0.08 -0.04 7.28 7.23 2bw3A1 PHE 434 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.29 2bw3A1 PHE 434 HZ -0.34 -0.01 -0.01 -0.04 7.32 6.92 2bw3A1 PHE 435 H 0.23 0.39 -0.43 -0.55 8.34 7.97 2bw3A1 PHE 435 HA 0.21 0.04 0.38 -0.75 4.62 4.49 2bw3A1 PHE 435 HB2 0.11 0.11 0.10 -0.04 3.15 3.43 2bw3A1 PHE 435 HB3 0.06 -0.09 0.14 -0.04 3.06 3.13 2bw3A1 PHE 435 HD2 0.02 0.03 -0.14 -0.04 7.28 7.15 2bw3A1 PHE 435 HE2 0.08 -0.01 -0.15 -0.04 7.38 7.26 2bw3A1 PHE 435 HZ 0.01 -0.04 -0.08 -0.04 7.32 7.17 2bw3A1 TYR 436 H 0.19 0.49 -0.76 -0.55 8.29 7.65 2bw3A1 TYR 436 HA 0.13 0.03 0.68 -0.75 4.56 4.66 2bw3A1 TYR 436 HB2 0.10 0.01 0.06 -0.04 3.06 3.19 2bw3A1 TYR 436 HB3 -0.04 0.12 0.20 -0.04 2.98 3.22 2bw3A1 TYR 436 HD2 0.04 -0.03 -0.04 -0.04 7.15 7.08 2bw3A1 TYR 436 HE2 0.22 -0.03 -0.07 -0.04 6.85 6.94 2bw3A1 PRO 437 HA -0.44 0.13 0.31 -0.51 4.44 3.93 2bw3A1 PRO 437 HB2 -1.10 -0.03 -0.02 -0.04 2.28 1.09 2bw3A1 PRO 437 HB3 -1.04 0.02 -0.01 -0.04 2.02 0.95 2bw3A1 PRO 437 HG2 -2.31 -0.03 -0.00 -0.04 2.03 -0.35 2bw3A1 PRO 437 HG3 -1.00 0.08 -0.04 -0.04 2.03 1.02 2bw3A1 PRO 437 HD2 -0.53 0.01 0.08 -0.04 3.68 3.19 2bw3A1 PRO 437 HD3 -0.14 0.41 0.20 -0.04 3.65 4.08 2bw3A1 PRO 438 HA -0.32 0.26 0.37 -0.51 4.44 4.24 2bw3A1 PRO 438 HB2 -0.21 0.02 -0.09 -0.04 2.28 1.96 2bw3A1 PRO 438 HB3 -0.33 -0.06 -0.04 -0.04 2.02 1.55 2bw3A1 PRO 438 HG2 -1.69 -0.02 -0.10 -0.04 2.03 0.18 2bw3A1 PRO 438 HG3 -1.14 0.04 -0.33 -0.04 2.03 0.55 2bw3A1 PRO 438 HD2 -1.36 0.09 -0.24 -0.04 3.68 2.13 2bw3A1 PRO 438 HD3 -1.22 0.08 -0.03 -0.04 3.65 2.44 2bw3A1 ALA 439 H -0.12 0.52 -0.49 -0.55 8.40 7.77 2bw3A1 ALA 439 HA -0.02 0.07 0.71 -0.75 4.34 4.35 2bw3A1 ALA 439 HB3 -0.19 0.04 0.06 -0.04 1.41 1.28 2bw3A1 LEU 440 H -0.22 0.56 -0.13 -0.55 8.37 8.04 2bw3A1 LEU 440 HA -0.28 0.00 0.26 -0.75 4.35 3.58 2bw3A1 LEU 440 HB2 -0.26 0.06 0.17 -0.04 1.64 1.57 2bw3A1 LEU 440 HB3 -0.27 0.04 0.07 -0.04 1.64 1.43 2bw3A1 LEU 440 HG -0.50 -0.00 0.08 -0.04 1.64 1.18 2bw3A1 LEU 440 HD13 -0.89 -0.00 0.03 -0.04 0.93 0.03 2bw3A1 LEU 440 HD23 -0.86 -0.02 0.05 -0.04 0.89 0.01 2bw3A1 HIS 441 H 0.14 0.12 -0.35 -0.55 8.41 7.77 2bw3A1 HIS 441 HA -0.06 0.09 0.23 -0.75 4.63 4.14 2bw3A1 HIS 441 HB2 -0.05 -0.06 0.08 -0.04 3.26 3.20 2bw3A1 HIS 441 HB3 -0.09 0.01 0.05 -0.04 3.20 3.13 2bw3A1 HIS 441 HD2 -0.03 -0.06 0.02 -0.04 6.97 6.86 2bw3A1 HIS 441 HE1 -0.03 0.00 0.07 -0.04 7.75 7.75 2bw3A1 GLN 443 HA 0.00 -0.07 0.19 -0.75 4.36 3.73 2bw3A1 GLN 443 HB2 -0.00 0.00 0.14 -0.04 2.15 2.25 2bw3A1 GLN 443 HB3 0.01 -0.07 0.02 -0.04 2.02 1.94 2bw3A1 GLN 443 HG2 -0.00 0.05 0.09 -0.04 2.40 2.49 2bw3A1 GLN 443 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.35 2bw3A1 GLN 443 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.82 2bw3A1 GLN 443 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 2bw3A1 GLN 444 H 0.03 0.24 0.05 -0.55 8.47 8.25 2bw3A1 GLN 444 HA 0.12 0.11 0.83 -0.75 4.36 4.67 2bw3A1 GLN 444 HB2 0.10 0.00 0.12 -0.04 2.15 2.33 2bw3A1 GLN 444 HB3 0.15 -0.14 0.04 -0.04 2.02 2.03 2bw3A1 GLN 444 HG2 0.18 0.11 -0.21 -0.04 2.40 2.43 2bw3A1 GLN 444 HG3 0.03 0.14 -0.18 -0.04 2.39 2.33 2bw3A1 GLN 444 HE21 -0.28 0.01 -0.20 -0.04 6.97 6.46 2bw3A1 GLN 444 HE22 -0.19 0.29 -0.11 -0.04 7.69 7.64 2bw3A1 GLU 445 H 0.02 0.20 0.08 -0.55 8.60 8.36 2bw3A1 GLU 445 HA -0.02 0.20 0.73 -0.75 4.29 4.44 2bw3A1 GLU 445 HB2 -0.07 0.02 0.08 -0.04 2.09 2.08 2bw3A1 GLU 445 HB3 -0.08 -0.00 0.08 -0.04 1.99 1.95 2bw3A1 GLU 445 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 2bw3A1 GLU 445 HG3 -0.03 0.01 0.00 -0.04 2.34 2.29 2bw3A1 LYS 446 H -0.05 0.15 -0.17 -0.55 8.42 7.81 2bw3A1 LYS 446 HA -0.12 0.25 0.95 -0.75 4.32 4.65 2bw3A1 LYS 446 HB2 -0.16 0.07 0.01 -0.04 1.87 1.74 2bw3A1 LYS 446 HB3 -0.20 -0.06 0.13 -0.04 1.79 1.63 2bw3A1 LYS 446 HG2 -0.27 0.09 -0.17 -0.04 1.46 1.07 2bw3A1 LYS 446 HG3 -0.37 -0.05 -0.16 -0.04 1.46 0.84 2bw3A1 LYS 446 HD2 -1.63 0.02 -0.05 -0.04 1.69 -0.01 2bw3A1 LYS 446 HD3 -0.47 -0.04 -0.05 -0.04 1.68 1.08 2bw3A1 LYS 446 HE2 -0.44 0.03 -0.08 -0.04 2.99 2.46 2bw3A1 LYS 446 HE3 -0.31 0.00 -0.06 -0.04 2.99 2.59 2bw3A1 VAL 447 H -0.04 0.29 -0.23 -0.55 8.24 7.71 2bw3A1 VAL 447 HA -0.17 0.10 0.36 -0.75 4.13 3.67 2bw3A1 VAL 447 HB 0.00 0.01 0.07 -0.04 2.12 2.16 2bw3A1 VAL 447 HG13 0.05 0.02 -0.03 -0.04 0.97 0.97 2bw3A1 VAL 447 HG23 0.05 0.05 0.01 -0.04 0.95 1.02 2bw3A1 ALA 448 H -0.06 0.14 -0.24 -0.55 8.40 7.69 2bw3A1 ALA 448 HA -0.08 0.11 0.34 -0.75 4.34 3.95 2bw3A1 ALA 448 HB3 -0.06 0.03 0.02 -0.04 1.41 1.36 2bw3A1 GLN 449 H -0.10 0.12 -0.18 -0.55 8.47 7.76 2bw3A1 GLN 449 HA -0.09 0.07 0.53 -0.75 4.36 4.12 2bw3A1 GLN 449 HB2 -0.14 0.10 0.10 -0.04 2.15 2.17 2bw3A1 GLN 449 HB3 -0.12 -0.01 -0.00 -0.04 2.02 1.85 2bw3A1 GLN 449 HG2 -0.10 0.03 0.03 -0.04 2.40 2.32 2bw3A1 GLN 449 HG3 -0.08 -0.01 0.02 -0.04 2.39 2.28 2bw3A1 GLN 449 HE21 -0.12 0.06 0.01 -0.04 6.97 6.88 2bw3A1 GLN 449 HE22 -0.12 0.02 0.00 -0.04 7.69 7.55 2bw3A1 ILE 450 H -0.15 0.54 -0.17 -0.55 8.25 7.92 2bw3A1 ILE 450 HA -0.12 0.02 0.44 -0.75 4.18 3.77 2bw3A1 ILE 450 HB -0.31 0.07 0.13 -0.04 1.89 1.74 2bw3A1 ILE 450 HG12 -0.13 -0.03 -0.15 -0.04 1.49 1.14 2bw3A1 ILE 450 HG13 -0.13 0.04 -0.07 -0.04 1.21 1.00 2bw3A1 ILE 450 HG23 -0.38 0.01 -0.12 -0.04 0.93 0.40 2bw3A1 ILE 450 HD13 -0.06 -0.02 -0.23 -0.04 0.88 0.52 2bw3A1 LYS 451 H -0.24 0.63 -0.04 -0.55 8.42 8.21 2bw3A1 LYS 451 HA -1.08 0.04 0.35 -0.75 4.32 2.88 2bw3A1 LYS 451 HB2 -0.63 0.07 0.10 -0.04 1.87 1.37 2bw3A1 LYS 451 HB3 -0.35 0.06 0.12 -0.04 1.79 1.58 2bw3A1 LYS 451 HG2 -0.50 -0.04 -0.18 -0.04 1.46 0.71 2bw3A1 LYS 451 HG3 -1.69 -0.01 0.01 -0.04 1.46 -0.27 2bw3A1 LYS 451 HD2 -0.15 0.04 -0.03 -0.04 1.69 1.50 2bw3A1 LYS 451 HD3 -0.18 -0.01 -0.03 -0.04 1.68 1.42 2bw3A1 LYS 451 HE2 -0.13 -0.04 -0.03 -0.04 2.99 2.76 2bw3A1 LYS 451 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 2bw3A1 GLU 452 H -0.18 0.45 -0.17 -0.55 8.60 8.15 2bw3A1 GLU 452 HA -0.13 -0.00 0.41 -0.75 4.29 3.81 2bw3A1 GLU 452 HB2 -0.09 0.02 0.14 -0.04 2.09 2.12 2bw3A1 GLU 452 HB3 -0.07 0.08 0.17 -0.04 1.99 2.12 2bw3A1 GLU 452 HG2 -0.03 0.02 -0.28 -0.04 2.34 2.01 2bw3A1 GLU 452 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.24 2bw3A1 PHE 453 H 0.02 0.55 -0.21 -0.55 8.34 8.15 2bw3A1 PHE 453 HA -0.16 0.01 0.53 -0.75 4.62 4.25 2bw3A1 PHE 453 HB2 -0.21 -0.04 0.12 -0.04 3.15 2.98 2bw3A1 PHE 453 HB3 -0.22 0.12 0.18 -0.04 3.06 3.10 2bw3A1 PHE 453 HD2 -0.29 0.02 -0.05 -0.04 7.28 6.92 2bw3A1 PHE 453 HE2 -0.63 0.03 -0.06 -0.04 7.38 6.67 2bw3A1 PHE 453 HZ -2.97 0.05 -0.05 -0.04 7.32 4.30 2bw3A1 CYS 454 H -0.05 0.63 -0.07 -0.55 8.50 8.46 2bw3A1 CYS 454 HA -0.18 0.02 0.43 -0.75 4.58 4.10 2bw3A1 CYS 454 HB2 -0.04 0.03 0.14 -0.04 2.97 3.06 2bw3A1 CYS 454 HB3 0.23 -0.05 -0.05 -0.04 2.97 3.06 2bw3A1 LEU 455 H -0.16 0.63 -0.05 -0.55 8.37 8.25 2bw3A1 LEU 455 HA -0.04 -0.04 0.44 -0.75 4.35 3.96 2bw3A1 LEU 455 HB2 -0.12 0.13 0.17 -0.04 1.64 1.78 2bw3A1 LEU 455 HB3 -0.07 -0.01 -0.06 -0.04 1.64 1.46 2bw3A1 LEU 455 HG -0.04 -0.09 0.01 -0.04 1.64 1.48 2bw3A1 LEU 455 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.71 2bw3A1 LEU 455 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.70 2bw3A1 SER 456 H -0.14 0.47 -0.21 -0.55 8.46 8.04 2bw3A1 SER 456 HA -0.08 -0.03 0.44 -0.75 4.49 4.07 2bw3A1 SER 456 HB2 -0.09 0.03 0.16 -0.04 3.95 4.01 2bw3A1 SER 456 HB3 -0.21 0.11 0.20 -0.04 3.93 3.99 2bw3A1 LYS 457 H -0.38 0.59 -0.08 -0.55 8.42 7.98 2bw3A1 LYS 457 HA -0.18 0.01 0.37 -0.75 4.32 3.77 2bw3A1 LYS 457 HB2 -0.39 0.06 0.15 -0.04 1.87 1.66 2bw3A1 LYS 457 HB3 -0.20 -0.00 0.14 -0.04 1.79 1.68 2bw3A1 LYS 457 HG2 -1.37 0.13 0.06 -0.04 1.46 0.25 2bw3A1 LYS 457 HG3 -1.20 -0.04 0.00 -0.04 1.46 0.18 2bw3A1 LYS 457 HD2 -0.06 0.05 0.02 -0.04 1.69 1.66 2bw3A1 LYS 457 HD3 -0.19 -0.01 -0.01 -0.04 1.68 1.42 2bw3A1 LYS 457 HE2 -0.41 -0.06 -0.02 -0.04 2.99 2.46 2bw3A1 LYS 457 HE3 0.16 0.01 -0.02 -0.04 2.99 3.11 2bw3A1 GLU 459 HA 0.00 -0.14 0.37 -0.75 4.29 3.77 2bw3A1 GLU 459 HB2 -0.03 0.16 0.13 -0.04 2.09 2.31 2bw3A1 GLU 459 HB3 -0.01 -0.10 0.00 -0.04 1.99 1.84 2bw3A1 GLU 459 HG2 0.00 -0.11 0.11 -0.04 2.34 2.30 2bw3A1 GLU 459 HG3 -0.01 0.15 0.20 -0.04 2.34 2.64 2bw3A1 ASP 460 H -0.04 0.63 -0.80 -0.55 8.40 7.64 2bw3A1 ASP 460 HA 0.00 -0.03 0.52 -0.75 4.63 4.37 2bw3A1 ASP 460 HB2 -0.02 0.19 0.21 -0.04 2.71 3.04 2bw3A1 ASP 460 HB3 0.02 -0.05 0.01 -0.04 2.70 2.63 2bw3A1 LEU 461 H -0.00 0.55 0.26 -0.55 8.37 8.64 2bw3A1 LEU 461 HA 0.03 0.08 0.51 -0.75 4.35 4.21 2bw3A1 LEU 461 HB2 0.02 0.12 0.11 -0.04 1.64 1.85 2bw3A1 LEU 461 HB3 0.02 -0.04 0.05 -0.04 1.64 1.63 2bw3A1 LEU 461 HG 0.03 -0.08 -0.13 -0.04 1.64 1.42 2bw3A1 LEU 461 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 2bw3A1 LEU 461 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 2bw3A1 GLU 462 H 0.02 0.15 -0.20 -0.55 8.60 8.02 2bw3A1 GLU 462 HA 0.03 0.04 0.51 -0.75 4.29 4.11 2bw3A1 GLU 462 HB2 0.02 0.15 0.13 -0.04 2.09 2.36 2bw3A1 GLU 462 HB3 0.03 -0.04 0.05 -0.04 1.99 1.98 2bw3A1 GLU 462 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 2bw3A1 GLU 462 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 2bw3A1 LEU 463 H 0.02 0.53 -0.23 -0.55 8.37 8.15 2bw3A1 LEU 463 HA 0.03 -0.05 0.44 -0.75 4.35 4.02 2bw3A1 LEU 463 HB2 0.02 -0.00 0.14 -0.04 1.64 1.75 2bw3A1 LEU 463 HB3 0.02 0.14 0.22 -0.04 1.64 1.98 2bw3A1 LEU 463 HG 0.03 0.04 -0.22 -0.04 1.64 1.45 2bw3A1 LEU 463 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 2bw3A1 LEU 463 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.85 2bw3A1 ILE 464 H 0.03 0.64 0.02 -0.55 8.25 8.39 2bw3A1 ILE 464 HA 0.04 -0.03 0.46 -0.75 4.18 3.89 2bw3A1 ILE 464 HB 0.03 0.06 0.26 -0.04 1.89 2.20 2bw3A1 ILE 464 HG12 0.03 -0.07 0.11 -0.04 1.49 1.53 2bw3A1 ILE 464 HG13 0.03 0.05 0.13 -0.04 1.21 1.38 2bw3A1 ILE 464 HG23 0.03 0.01 -0.02 -0.04 0.93 0.91 2bw3A1 ILE 464 HD13 0.04 0.01 -0.02 -0.04 0.88 0.86 2bw3A1 ASN 465 H 0.03 0.57 -0.19 -0.55 8.53 8.40 2bw3A1 ASN 465 HA 0.03 -0.02 0.34 -0.75 4.76 4.35 2bw3A1 ASN 465 HB2 0.03 0.08 0.16 -0.04 2.88 3.11 2bw3A1 ASN 465 HB3 0.03 -0.10 0.04 -0.04 2.79 2.71 2bw3A1 ASN 465 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.96 2bw3A1 ASN 465 HD22 0.03 -0.05 -0.04 -0.04 7.74 7.64 2bw3A1 ARG 466 H 0.06 0.48 -0.18 -0.55 8.46 8.27 2bw3A1 ARG 466 HA 0.11 -0.03 0.29 -0.75 4.34 3.96 2bw3A1 ARG 466 HB2 0.08 0.19 0.20 -0.04 1.90 2.33 2bw3A1 ARG 466 HB3 0.15 -0.11 0.14 -0.04 1.80 1.94 2bw3A1 ARG 466 HG2 0.11 -0.08 0.05 -0.04 1.67 1.70 2bw3A1 ARG 466 HG3 0.06 0.13 0.06 -0.04 1.67 1.88 2bw3A1 ARG 466 HD2 0.05 0.01 0.04 -0.04 3.22 3.28 2bw3A1 ARG 466 HD3 0.06 -0.08 0.02 -0.04 3.22 3.19 2bw3A1 SER 468 HA 0.05 -0.25 0.42 -0.75 4.49 3.95 2bw3A1 SER 468 HB2 0.03 0.16 0.04 -0.04 3.95 4.14 2bw3A1 SER 468 HB3 0.02 -0.14 -0.02 -0.04 3.93 3.75 2bw3A1 SER 469 H 0.04 0.70 -0.89 -0.55 8.46 7.76 2bw3A1 SER 469 HA -0.08 -0.04 0.49 -0.75 4.49 4.11 2bw3A1 SER 469 HB2 -0.03 0.30 0.24 -0.04 3.95 4.43 2bw3A1 SER 469 HB3 -0.39 -0.12 -0.01 -0.04 3.93 3.37 2bw3A1 PHE 470 H 0.20 0.33 0.04 -0.55 8.34 8.36 2bw3A1 PHE 470 HA 0.01 0.16 0.80 -0.75 4.62 4.84 2bw3A1 PHE 470 HB2 0.01 0.02 -0.00 -0.04 3.15 3.14 2bw3A1 PHE 470 HB3 0.01 -0.04 0.12 -0.04 3.06 3.10 2bw3A1 PHE 470 HD2 0.01 0.15 0.05 -0.04 7.28 7.45 2bw3A1 PHE 470 HE2 0.01 -0.03 0.01 -0.04 7.38 7.33 2bw3A1 PHE 470 HZ 0.01 -0.04 -0.00 -0.04 7.32 7.24 2bw3A1 ASN 471 H 0.06 0.57 -0.33 -0.55 8.53 8.29 2bw3A1 ASN 471 HA 0.05 0.01 0.38 -0.75 4.76 4.44 2bw3A1 ASN 471 HB2 0.05 0.11 -0.14 -0.04 2.88 2.86 2bw3A1 ASN 471 HB3 0.04 -0.05 0.26 -0.04 2.79 2.99 2bw3A1 ASN 471 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 2bw3A1 ASN 471 HD22 0.01 0.00 -0.19 -0.04 7.74 7.52 2bw3A1 GLU 472 H 0.10 0.11 -0.27 -0.55 8.60 7.99 2bw3A1 GLU 472 HA 0.05 0.22 0.79 -0.75 4.29 4.58 2bw3A1 GLU 472 HB2 0.08 0.01 -0.14 -0.04 2.09 2.00 2bw3A1 GLU 472 HB3 0.03 -0.03 0.04 -0.04 1.99 1.99 2bw3A1 GLU 472 HG2 0.04 -0.00 -0.11 -0.04 2.34 2.23 2bw3A1 GLU 472 HG3 0.11 0.28 -0.32 -0.04 2.34 2.37 2bw3A1 LEU 473 H 0.05 0.05 -0.02 -0.55 8.37 7.90 2bw3A1 LEU 473 HA 0.04 0.11 0.39 -0.75 4.35 4.13 2bw3A1 LEU 473 HB2 0.04 0.21 0.21 -0.04 1.64 2.06 2bw3A1 LEU 473 HB3 0.03 -0.08 0.15 -0.04 1.64 1.71 2bw3A1 LEU 473 HG 0.03 -0.09 -0.23 -0.04 1.64 1.31 2bw3A1 LEU 473 HD13 0.03 0.03 0.13 -0.04 0.93 1.07 2bw3A1 LEU 473 HD23 0.02 0.02 0.05 -0.04 0.89 0.94 2bw3A1 SER 474 H 0.03 0.20 -0.11 -0.55 8.46 8.04 2bw3A1 SER 474 HA 0.03 0.18 0.84 -0.75 4.49 4.78 2bw3A1 SER 474 HB2 0.02 0.15 -0.14 -0.04 3.95 3.94 2bw3A1 SER 474 HB3 0.02 0.26 0.05 -0.04 3.93 4.23 2bw3A1 ALA 475 H 0.02 0.16 0.13 -0.55 8.40 8.17 2bw3A1 ALA 475 HA 0.02 0.21 0.54 -0.75 4.34 4.35 2bw3A1 ALA 475 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2bw3A1 THR 476 H 0.02 -0.07 -0.13 -0.55 8.28 7.55 2bw3A1 THR 476 HA 0.02 0.29 0.97 -0.75 4.39 4.92 2bw3A1 THR 476 HB 0.03 0.03 -0.03 -0.04 4.32 4.31 2bw3A1 THR 476 HG23 0.03 -0.00 -0.14 -0.04 1.22 1.06 2bw3A1 GLN 477 H 0.02 0.00 -0.16 -0.55 8.47 7.78 2bw3A1 GLN 477 HA 0.02 0.19 0.88 -0.75 4.36 4.70 2bw3A1 GLN 477 HB2 0.02 -0.17 -0.07 -0.04 2.15 1.89 2bw3A1 GLN 477 HB3 0.02 -0.01 0.01 -0.04 2.02 2.01 2bw3A1 GLN 477 HG2 0.01 0.03 -0.05 -0.04 2.40 2.35 2bw3A1 GLN 477 HG3 0.02 0.26 -0.25 -0.04 2.39 2.38 2bw3A1 GLN 477 HE21 0.03 0.60 0.29 -0.04 6.97 7.85 2bw3A1 GLN 477 HE22 0.02 0.08 0.07 -0.04 7.69 7.82 2bw3A1 LEU 478 H 0.02 0.15 0.08 -0.55 8.37 8.07 2bw3A1 LEU 478 HA 0.02 0.04 0.44 -0.75 4.35 4.09 2bw3A1 LEU 478 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 2bw3A1 LEU 478 HB3 0.01 0.01 0.14 -0.04 1.64 1.76 2bw3A1 LEU 478 HG 0.01 -0.05 0.02 -0.04 1.64 1.57 2bw3A1 LEU 478 HD13 0.01 0.07 -0.15 -0.04 0.93 0.82 2bw3A1 LEU 478 HD23 0.01 -0.03 0.08 -0.04 0.89 0.90 2bw3A1 ASN 479 H 0.02 0.07 0.22 -0.55 8.53 8.30 2bw3A1 ASN 479 HA 0.01 0.11 0.44 -0.75 4.76 4.57 2bw3A1 ASN 479 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 2bw3A1 ASN 479 HB3 0.02 0.02 0.15 -0.04 2.79 2.94 2bw3A1 ASN 479 HD21 0.03 -0.14 0.08 -0.04 7.03 6.95 2bw3A1 ASN 479 HD22 0.02 0.03 -0.19 -0.04 7.74 7.57 2bw3A1 GLN 480 H 0.01 0.16 0.06 -0.55 8.47 8.15 2bw3A1 GLN 480 HA 0.01 0.05 0.18 -0.75 4.36 3.84 2bw3A1 ASP 497 HA -0.03 -0.11 0.20 -0.75 4.63 3.94 2bw3A1 ASP 497 HB2 -0.03 -0.03 0.04 -0.04 2.71 2.65 2bw3A1 ASP 497 HB3 -0.04 0.02 -0.06 -0.04 2.70 2.58 2bw3A1 ILE 498 H -0.01 0.03 0.07 -0.55 8.25 7.78 2bw3A1 ILE 498 HA 0.01 0.08 0.39 -0.75 4.18 3.91 2bw3A1 ILE 498 HB 0.04 -0.06 0.08 -0.04 1.89 1.90 2bw3A1 ILE 498 HG12 0.04 -0.04 0.04 -0.04 1.49 1.49 2bw3A1 ILE 498 HG13 0.07 0.10 -0.21 -0.04 1.21 1.13 2bw3A1 ILE 498 HG23 0.02 0.01 0.02 -0.04 0.93 0.94 2bw3A1 ILE 498 HD13 0.14 -0.01 -0.15 -0.04 0.88 0.82 2bw3A1 SER 499 H 0.02 0.08 0.16 -0.55 8.46 8.18 2bw3A1 SER 499 HA 0.01 0.19 0.52 -0.75 4.49 4.46 2bw3A1 SER 499 HB2 0.04 -0.07 0.13 -0.04 3.95 4.02 2bw3A1 SER 499 HB3 0.03 0.16 0.15 -0.04 3.93 4.23 2bw3A1 THR 500 H 0.04 0.20 0.18 -0.55 8.28 8.15 2bw3A1 THR 500 HA 0.00 0.13 0.36 -0.75 4.39 4.13 2bw3A1 THR 500 HB 0.11 -0.00 0.17 -0.04 4.32 4.56 2bw3A1 THR 500 HG23 0.28 0.01 -0.02 -0.04 1.22 1.45 2bw3A1 THR 501 H 0.13 0.09 -0.10 -0.55 8.28 7.85 2bw3A1 THR 501 HA 0.40 0.09 0.26 -0.75 4.39 4.38 2bw3A1 THR 501 HB 0.19 0.06 -0.01 -0.04 4.32 4.52 2bw3A1 THR 501 HG23 0.14 0.01 0.02 -0.04 1.22 1.35 2bw3A1 SER 502 H 0.10 0.05 -0.45 -0.55 8.46 7.62 2bw3A1 SER 502 HA 0.10 0.13 0.34 -0.75 4.49 4.30 2bw3A1 SER 502 HB2 0.06 0.01 -0.00 -0.04 3.95 3.97 2bw3A1 SER 502 HB3 0.05 0.04 -0.06 -0.04 3.93 3.91 2bw3A1 PHE 503 H 0.12 0.47 -0.25 -0.55 8.34 8.12 2bw3A1 PHE 503 HA -0.15 0.02 0.45 -0.75 4.62 4.18 2bw3A1 PHE 503 HB2 -0.22 0.06 0.01 -0.04 3.15 2.97 2bw3A1 PHE 503 HB3 -0.46 0.06 0.15 -0.04 3.06 2.77 2bw3A1 PHE 503 HD2 -1.03 -0.01 -0.04 -0.04 7.28 6.16 2bw3A1 PHE 503 HE2 -0.29 -0.02 -0.02 -0.04 7.38 7.01 2bw3A1 PHE 503 HZ -0.13 -0.03 -0.02 -0.04 7.32 7.10 2bw3A1 PHE 504 H -0.01 0.51 -0.07 -0.55 8.34 8.22 2bw3A1 PHE 504 HA -0.45 0.11 0.51 -0.75 4.62 4.04 2bw3A1 PHE 504 HB2 -0.39 0.05 0.06 -0.04 3.15 2.82 2bw3A1 PHE 504 HB3 -0.94 -0.04 0.00 -0.04 3.06 2.04 2bw3A1 PHE 504 HD2 -0.10 0.02 0.00 -0.04 7.28 7.16 2bw3A1 PHE 504 HE2 0.08 -0.02 -0.01 -0.04 7.38 7.39 2bw3A1 PHE 504 HZ 0.11 -0.01 -0.01 -0.04 7.32 7.37 2bw3A1 PHE 505 H 0.08 0.49 -0.31 -0.55 8.34 8.05 2bw3A1 PHE 505 HA 0.03 0.14 0.90 -0.75 4.62 4.93 2bw3A1 PHE 505 HB2 0.05 0.16 0.21 -0.04 3.15 3.52 2bw3A1 PHE 505 HB3 0.02 -0.18 0.16 -0.04 3.06 3.02 2bw3A1 PHE 505 HD2 0.06 -0.01 0.04 -0.04 7.28 7.33 2bw3A1 PHE 505 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 2bw3A1 PHE 505 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.19 2bw3A1 PRO 506 HA 0.03 0.12 0.51 -0.51 4.44 4.58 2bw3A1 PRO 506 HB2 -0.02 -0.03 0.02 -0.04 2.28 2.20 2bw3A1 PRO 506 HB3 -0.06 0.16 0.12 -0.04 2.02 2.20 2bw3A1 PRO 506 HG2 -0.03 -0.14 0.10 -0.04 2.03 1.92 2bw3A1 PRO 506 HG3 -0.10 0.08 0.06 -0.04 2.03 2.03 2bw3A1 PRO 506 HD2 -0.06 0.19 -0.13 -0.04 3.68 3.64 2bw3A1 PRO 506 HD3 -0.14 0.45 -0.32 -0.04 3.65 3.60 2bw3A1 GLN 507 H 0.05 0.17 -0.11 -0.55 8.47 8.03 2bw3A1 GLN 507 HA 0.02 0.10 0.36 -0.75 4.36 4.08 2bw3A1 GLN 507 HB2 0.04 0.04 0.02 -0.04 2.15 2.22 2bw3A1 GLN 507 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2bw3A1 GLN 507 HG2 0.03 0.05 0.06 -0.04 2.40 2.50 2bw3A1 GLN 507 HG3 0.03 -0.00 0.11 -0.04 2.39 2.48 2bw3A1 GLN 507 HE21 0.20 0.04 0.06 -0.04 6.97 7.23 2bw3A1 GLN 507 HE22 0.07 0.01 0.05 -0.04 7.69 7.78 2bw3A1 LEU 508 H 0.10 0.09 -0.12 -0.55 8.37 7.90 2bw3A1 LEU 508 HA 0.02 0.04 0.31 -0.75 4.35 3.96 2bw3A1 LEU 508 HB2 0.10 0.05 0.09 -0.04 1.64 1.84 2bw3A1 LEU 508 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.58 2bw3A1 LEU 508 HG 0.04 -0.05 0.05 -0.04 1.64 1.64 2bw3A1 LEU 508 HD13 -0.19 0.01 0.01 -0.04 0.93 0.72 2bw3A1 LEU 508 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 2bw3A1 THR 509 H 0.08 0.49 -0.32 -0.55 8.28 7.99 2bw3A1 THR 509 HA 0.04 0.02 0.43 -0.75 4.39 4.12 2bw3A1 THR 509 HB 0.05 0.09 0.18 -0.04 4.32 4.60 2bw3A1 THR 509 HG23 0.04 -0.03 -0.11 -0.04 1.22 1.08 2bw3A1 GLN 510 H 0.03 0.62 -0.02 -0.55 8.47 8.56 2bw3A1 GLN 510 HA 0.02 0.02 0.42 -0.75 4.36 4.06 2bw3A1 GLN 510 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 2bw3A1 GLN 510 HB3 0.01 0.06 0.16 -0.04 2.02 2.21 2bw3A1 GLN 510 HG2 0.02 0.16 0.21 -0.04 2.40 2.74 2bw3A1 GLN 510 HG3 0.01 0.00 -0.20 -0.04 2.39 2.16 2bw3A1 GLN 510 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.87 2bw3A1 GLN 510 HE22 0.01 0.02 -0.07 -0.04 7.69 7.60 2bw3A1 ASN 511 H 0.02 0.52 -0.17 -0.55 8.53 8.35 2bw3A1 ASN 511 HA 0.01 -0.00 0.38 -0.75 4.76 4.39 2bw3A1 ASN 511 HB2 0.01 0.12 0.18 -0.04 2.88 3.14 2bw3A1 ASN 511 HB3 0.00 -0.01 -0.02 -0.04 2.79 2.72 2bw3A1 ASN 511 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.90 2bw3A1 ASN 511 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 2bw3A1 ASN 512 H 0.01 0.57 -0.07 -0.55 8.53 8.49 2bw3A1 ASN 512 HA -0.00 0.00 0.34 -0.75 4.76 4.35 2bw3A1 ASN 512 HB2 0.00 0.09 0.11 -0.04 2.88 3.04 2bw3A1 ASN 512 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.76 2bw3A1 ASN 512 HD21 -0.04 -0.09 -0.05 -0.04 7.03 6.81 2bw3A1 ASN 512 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.60 2bw3A1 SER 513 H 0.01 0.30 -0.42 -0.55 8.46 7.81 2bw3A1 SER 513 HA 0.01 0.05 0.55 -0.75 4.49 4.34 2bw3A1 SER 513 HB2 0.01 0.09 0.15 -0.04 3.95 4.17 2bw3A1 SER 513 HB3 0.01 -0.08 0.04 -0.04 3.93 3.86 2bw3A1 ARG 514 H 0.01 0.45 -0.05 -0.55 8.46 8.33 2bw3A1 ARG 514 HA 0.01 0.04 0.56 -0.75 4.34 4.20 2bw3A1 ARG 514 HB2 0.01 0.15 0.16 -0.04 1.90 2.17 2bw3A1 ARG 514 HB3 0.01 -0.06 0.00 -0.04 1.80 1.71 2bw3A1 ARG 514 HG2 0.01 -0.06 0.05 -0.04 1.67 1.64 2bw3A1 ARG 514 HG3 0.01 -0.00 0.01 -0.04 1.67 1.65 2bw3A1 ARG 514 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 2bw3A1 ARG 514 HD3 0.01 -0.07 -0.00 -0.04 3.22 3.11 2bw3A1 GLU 515 H 0.01 0.24 -0.36 -0.55 8.60 7.95 2bw3A1 GLU 515 HA 0.01 0.04 0.63 -0.75 4.29 4.21 2bw3A1 GLU 515 HB2 0.01 -0.00 -0.01 -0.04 2.09 2.05 2bw3A1 GLU 515 HB3 0.01 0.04 0.07 -0.04 1.99 2.06 2bw3A1 GLU 515 HG2 0.01 -0.11 -0.06 -0.04 2.34 2.14 2bw3A1 GLU 515 HG3 0.02 0.24 -0.16 -0.04 2.34 2.40 2bw3A1 PRO 516 HA 0.02 0.11 0.51 -0.51 4.44 4.57 2bw3A1 PRO 516 HB2 0.03 -0.03 0.04 -0.04 2.28 2.27 2bw3A1 PRO 516 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 2bw3A1 PRO 516 HG2 0.02 -0.06 0.09 -0.04 2.03 2.04 2bw3A1 PRO 516 HG3 0.02 0.08 0.07 -0.04 2.03 2.15 2bw3A1 PRO 516 HD2 0.02 -0.02 0.22 -0.04 3.68 3.86 2bw3A1 PRO 516 HD3 0.02 0.31 0.36 -0.04 3.65 4.30 2bw3A1 PRO 517 HA 0.02 0.01 0.40 -0.51 4.44 4.37 2bw3A1 PRO 517 HB2 0.04 -0.02 0.02 -0.04 2.28 2.28 2bw3A1 PRO 517 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2bw3A1 PRO 517 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 2bw3A1 PRO 517 HG3 0.02 0.10 0.12 -0.04 2.03 2.22 2bw3A1 PRO 517 HD2 0.03 0.02 0.19 -0.04 3.68 3.87 2bw3A1 PRO 517 HD3 0.02 0.22 0.26 -0.04 3.65 4.11 2bw3A1 VAL 518 H 0.04 0.10 0.17 -0.55 8.24 8.00 2bw3A1 VAL 518 HA 0.08 0.00 0.48 -0.75 4.13 3.94 2bw3A1 VAL 518 HB 0.08 0.03 0.15 -0.04 2.12 2.34 2bw3A1 VAL 518 HG13 0.05 0.02 0.12 -0.04 0.97 1.12 2bw3A1 VAL 518 HG23 0.20 0.01 -0.08 -0.04 0.95 1.04 2bw3A1 CYS 519 H 0.09 0.03 0.19 -0.55 8.50 8.27 2bw3A1 CYS 519 HA 0.07 0.27 0.60 -0.75 4.58 4.76 2bw3A1 CYS 519 HB2 0.05 0.05 0.18 -0.04 2.97 3.21 2bw3A1 CYS 519 HB3 0.06 0.12 0.15 -0.04 2.97 3.25 2bw3A1 PRO 520 HA 0.13 0.06 0.41 -0.51 4.44 4.54 2bw3A1 PRO 520 HB2 0.04 -0.06 0.15 -0.04 2.28 2.37 2bw3A1 PRO 520 HB3 0.06 0.16 0.10 -0.04 2.02 2.29 2bw3A1 PRO 520 HG2 0.03 0.12 0.15 -0.04 2.03 2.29 2bw3A1 PRO 520 HG3 0.05 0.08 0.12 -0.04 2.03 2.24 2bw3A1 PRO 520 HD2 0.05 0.06 0.24 -0.04 3.68 4.00 2bw3A1 PRO 520 HD3 0.06 0.22 0.25 -0.04 3.65 4.13 2bw3A1 SER 521 H 0.07 0.16 -0.07 -0.55 8.46 8.08 2bw3A1 SER 521 HA 0.12 0.10 0.43 -0.75 4.49 4.39 2bw3A1 SER 521 HB2 0.03 0.05 0.09 -0.04 3.95 4.07 2bw3A1 SER 521 HB3 0.06 -0.01 0.04 -0.04 3.93 3.97 2bw3A1 ASP 522 H 0.13 0.13 -0.34 -0.55 8.40 7.77 2bw3A1 ASP 522 HA 0.07 0.04 0.43 -0.75 4.63 4.42 2bw3A1 ASP 522 HB2 0.16 0.13 0.13 -0.04 2.71 3.08 2bw3A1 ASP 522 HB3 0.26 0.05 -0.02 -0.04 2.70 2.94 2bw3A1 GLU 523 H 0.25 0.48 -0.13 -0.55 8.60 8.67 2bw3A1 GLU 523 HA 0.51 0.09 0.44 -0.75 4.29 4.58 2bw3A1 GLU 523 HB2 0.31 0.12 0.13 -0.04 2.09 2.61 2bw3A1 GLU 523 HB3 0.50 -0.06 0.07 -0.04 1.99 2.46 2bw3A1 GLU 523 HG2 0.24 0.08 0.05 -0.04 2.34 2.67 2bw3A1 GLU 523 HG3 0.20 0.19 -0.12 -0.04 2.34 2.57 2bw3A1 PHE 524 H 0.41 0.42 -0.22 -0.55 8.34 8.39 2bw3A1 PHE 524 HA 0.36 0.03 0.33 -0.75 4.62 4.59 2bw3A1 PHE 524 HB2 0.17 0.05 0.08 -0.04 3.15 3.41 2bw3A1 PHE 524 HB3 0.15 0.09 0.10 -0.04 3.06 3.36 2bw3A1 PHE 524 HD2 0.20 0.02 -0.14 -0.04 7.28 7.32 2bw3A1 PHE 524 HE2 0.07 0.01 -0.09 -0.04 7.38 7.32 2bw3A1 PHE 524 HZ -0.47 -0.02 -0.05 -0.04 7.32 6.74 2bw3A1 GLU 525 H 0.29 0.54 -0.10 -0.55 8.60 8.78 2bw3A1 GLU 525 HA 0.15 0.02 0.49 -0.75 4.29 4.19 2bw3A1 GLU 525 HB2 -0.04 0.05 0.16 -0.04 2.09 2.22 2bw3A1 GLU 525 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.87 2bw3A1 GLU 525 HG2 0.17 0.23 0.08 -0.04 2.34 2.78 2bw3A1 GLU 525 HG3 0.04 -0.08 -0.01 -0.04 2.34 2.25 2bw3A1 PHE 526 H 0.25 0.57 -0.13 -0.55 8.34 8.48 2bw3A1 PHE 526 HA 0.12 0.00 0.40 -0.75 4.62 4.39 2bw3A1 PHE 526 HB2 0.32 0.13 0.21 -0.04 3.15 3.77 2bw3A1 PHE 526 HB3 0.27 -0.02 0.00 -0.04 3.06 3.27 2bw3A1 PHE 526 HD2 0.09 0.04 -0.02 -0.04 7.28 7.35 2bw3A1 PHE 526 HE2 0.03 -0.04 -0.01 -0.04 7.38 7.32 2bw3A1 PHE 526 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 2bw3A1 TYR 527 H 0.48 0.59 -0.10 -0.55 8.29 8.70 2bw3A1 TYR 527 HA 0.11 -0.02 0.23 -0.75 4.56 4.13 2bw3A1 TYR 527 HB2 -0.30 -0.02 0.06 -0.04 3.06 2.76 2bw3A1 TYR 527 HB3 -0.08 0.05 0.12 -0.04 2.98 3.03 2bw3A1 TYR 527 HD2 -0.19 -0.04 -0.07 -0.04 7.15 6.81 2bw3A1 TYR 527 HE2 -0.88 0.01 -0.11 -0.04 6.85 5.83 2bw3A1 ARG 528 H -0.07 0.60 -0.13 -0.55 8.46 8.31 2bw3A1 ARG 528 HA -0.42 0.03 0.40 -0.75 4.34 3.59 2bw3A1 ARG 528 HB2 -0.08 0.19 0.18 -0.04 1.90 2.15 2bw3A1 ARG 528 HB3 -0.01 -0.00 -0.06 -0.04 1.80 1.69 2bw3A1 ARG 528 HG2 0.10 0.04 0.11 -0.04 1.67 1.88 2bw3A1 ARG 528 HG3 0.17 -0.05 0.04 -0.04 1.67 1.79 2bw3A1 ARG 528 HD2 0.09 0.02 -0.03 -0.04 3.22 3.25 2bw3A1 ARG 528 HD3 0.19 -0.07 0.00 -0.04 3.22 3.30 2bw3A1 LYS 529 H -0.04 0.40 -0.50 -0.55 8.42 7.73 2bw3A1 LYS 529 HA -0.06 0.10 0.67 -0.75 4.32 4.27 2bw3A1 LYS 529 HB2 0.06 0.10 0.07 -0.04 1.87 2.06 2bw3A1 LYS 529 HB3 0.01 -0.12 0.13 -0.04 1.79 1.77 2bw3A1 LYS 529 HG2 -0.01 -0.05 -0.06 -0.04 1.46 1.30 2bw3A1 LYS 529 HG3 0.00 0.26 0.02 -0.04 1.46 1.70 2bw3A1 LYS 529 HD2 0.01 -0.06 0.00 -0.04 1.69 1.60 2bw3A1 LYS 529 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.52 2bw3A1 LYS 529 HE2 -0.08 -0.11 -0.05 -0.04 2.99 2.71 2bw3A1 LYS 529 HE3 -0.09 0.13 -0.14 -0.04 2.99 2.85 2bw3A1 GLU 530 H -0.23 0.55 -0.27 -0.55 8.60 8.11 2bw3A1 GLU 530 HA 0.01 -0.07 0.36 -0.75 4.29 3.83 2bw3A1 GLU 530 HB2 -0.15 0.20 0.20 -0.04 2.09 2.29 2bw3A1 GLU 530 HB3 -0.40 -0.01 0.05 -0.04 1.99 1.59 2bw3A1 GLU 530 HG2 0.34 -0.03 -0.05 -0.04 2.34 2.56 2bw3A1 GLU 530 HG3 0.11 -0.06 -0.17 -0.04 2.34 2.19 2bw3A1 ILE 531 H -0.02 0.15 0.10 -0.55 8.25 7.93 2bw3A1 ILE 531 HA -0.12 0.18 0.78 -0.75 4.18 4.27 2bw3A1 ILE 531 HB -0.04 -0.07 0.20 -0.04 1.89 1.95 2bw3A1 ILE 531 HG12 -0.04 0.16 -0.09 -0.04 1.49 1.49 2bw3A1 ILE 531 HG13 -0.03 -0.09 0.02 -0.04 1.21 1.07 2bw3A1 ILE 531 HG23 -0.08 -0.02 -0.08 -0.04 0.93 0.71 2bw3A1 ILE 531 HD13 -0.06 0.03 -0.06 -0.04 0.88 0.74 2bw3A1 VAL 532 H -0.20 0.34 -0.07 -0.55 8.24 7.75 2bw3A1 VAL 532 HA -0.06 0.12 0.87 -0.75 4.13 4.30 2bw3A1 VAL 532 HB -0.49 -0.04 -0.31 -0.04 2.12 1.24 2bw3A1 VAL 532 HG13 -0.33 0.02 -0.14 -0.04 0.97 0.48 2bw3A1 VAL 532 HG23 -0.27 0.02 -0.31 -0.04 0.95 0.34 2bw3A1 ILE 533 H -0.07 0.13 0.07 -0.55 8.25 7.83 2bw3A1 ILE 533 HA -0.14 0.10 0.50 -0.75 4.18 3.89 2bw3A1 ILE 533 HB -0.02 -0.03 0.03 -0.04 1.89 1.82 2bw3A1 ILE 533 HG12 -0.04 0.00 0.01 -0.04 1.49 1.43 2bw3A1 ILE 533 HG13 -0.03 -0.00 -0.01 -0.04 1.21 1.12 2bw3A1 ILE 533 HG23 -0.04 0.04 -0.09 -0.04 0.93 0.79 2bw3A1 ILE 533 HD13 -0.08 0.01 -0.15 -0.04 0.88 0.63 2bw3A1 LEU 534 H -0.13 0.16 0.20 -0.55 8.37 8.05 2bw3A1 LEU 534 HA -0.26 0.09 0.62 -0.75 4.35 4.05 2bw3A1 LEU 534 HB2 -0.07 0.09 0.10 -0.04 1.64 1.71 2bw3A1 LEU 534 HB3 -0.03 -0.04 0.15 -0.04 1.64 1.67 2bw3A1 LEU 534 HG 0.04 -0.04 -0.36 -0.04 1.64 1.24 2bw3A1 LEU 534 HD13 0.11 0.00 -0.01 -0.04 0.93 0.99 2bw3A1 LEU 534 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.84 2bw3A1 SER 535 H 0.09 0.31 0.25 -0.55 8.46 8.55 2bw3A1 SER 535 HA 0.05 0.16 0.74 -0.75 4.49 4.69 2bw3A1 SER 535 HB2 0.07 -0.05 0.06 -0.04 3.95 3.99 2bw3A1 SER 535 HB3 0.07 0.09 -0.17 -0.04 3.93 3.88 2bw3A1 GLU 536 H 0.07 0.16 0.13 -0.55 8.60 8.41 2bw3A1 GLU 536 HA 0.11 0.18 0.48 -0.75 4.29 4.31 2bw3A1 GLU 536 HB2 0.06 0.06 0.13 -0.04 2.09 2.29 2bw3A1 GLU 536 HB3 0.05 -0.00 0.10 -0.04 1.99 2.10 2bw3A1 GLU 536 HG2 0.04 -0.05 0.08 -0.04 2.34 2.37 2bw3A1 GLU 536 HG3 0.05 0.05 -0.13 -0.04 2.34 2.27 2bw3A1 ASP 537 H 0.10 0.00 -0.26 -0.55 8.40 7.69 2bw3A1 ASP 537 HA 0.08 0.23 0.65 -0.75 4.63 4.83 2bw3A1 ASP 537 HB2 0.04 0.05 0.12 -0.04 2.71 2.88 2bw3A1 ASP 537 HB3 0.05 -0.03 0.01 -0.04 2.70 2.70 2bw3A1 PHE 538 H 0.25 0.32 -0.56 -0.55 8.34 7.80 2bw3A1 PHE 538 HA 0.05 0.00 0.44 -0.75 4.62 4.36 2bw3A1 PHE 538 HB2 0.02 -0.16 0.18 -0.04 3.15 3.15 2bw3A1 PHE 538 HB3 0.09 0.07 0.14 -0.04 3.06 3.32 2bw3A1 PHE 538 HD2 -0.04 -0.00 -0.09 -0.04 7.28 7.10 2bw3A1 PHE 538 HE2 -0.39 -0.01 -0.08 -0.04 7.38 6.86 2bw3A1 PHE 538 HZ -0.72 0.04 -0.06 -0.04 7.32 6.53 2bw3A1 LYS 539 H -0.58 0.17 0.14 -0.55 8.42 7.59 2bw3A1 LYS 539 HA -0.07 0.14 0.82 -0.75 4.32 4.46 2bw3A1 LYS 539 HB2 -0.12 -0.05 0.22 -0.04 1.87 1.88 2bw3A1 LYS 539 HB3 -0.05 0.05 0.12 -0.04 1.79 1.87 2bw3A1 LYS 539 HG2 0.02 0.03 -0.01 -0.04 1.46 1.45 2bw3A1 LYS 539 HG3 -0.02 0.15 -0.36 -0.04 1.46 1.19 2bw3A1 LYS 539 HD2 -0.02 -0.04 0.05 -0.04 1.69 1.63 2bw3A1 LYS 539 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2bw3A1 LYS 539 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2bw3A1 LYS 539 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2bw3A1 VAL 540 H -0.00 0.21 -0.00 -0.55 8.24 7.89 2bw3A1 VAL 540 HA -0.17 0.02 0.21 -0.75 4.13 3.43 2bw3A1 VAL 540 HB 0.31 -0.01 0.09 -0.04 2.12 2.47 2bw3A1 VAL 540 HG13 0.19 0.02 0.06 -0.04 0.97 1.20 2bw3A1 VAL 540 HG23 0.37 0.00 0.14 -0.04 0.95 1.43 2bw3A1 GLU 542 HA 0.02 -0.09 0.36 -0.75 4.29 3.82 2bw3A1 GLU 542 HB2 -0.07 0.10 0.10 -0.04 2.09 2.17 2bw3A1 GLU 542 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 2bw3A1 GLU 542 HG2 -0.00 -0.04 0.12 -0.04 2.34 2.38 2bw3A1 GLU 542 HG3 -0.02 0.03 0.14 -0.04 2.34 2.45 2bw3A1 TRP 543 H 0.06 0.52 -0.82 -0.55 7.97 7.18 2bw3A1 TRP 543 HA -0.13 -0.01 0.44 -0.75 4.62 4.16 2bw3A1 TRP 543 HB2 -0.32 -0.02 0.03 -0.04 3.23 2.88 2bw3A1 TRP 543 HB3 -0.26 0.17 0.15 -0.04 3.23 3.25 2bw3A1 TRP 543 HD1 0.10 -0.03 -0.02 -0.04 7.22 7.23 2bw3A1 TRP 543 HE1 -0.06 -0.03 -0.05 -0.04 10.20 10.03 2bw3A1 TRP 543 HE3 -1.60 0.07 -0.28 -0.04 7.59 5.74 2bw3A1 TRP 543 HZ2 -0.12 -0.02 -0.07 -0.04 7.44 7.19 2bw3A1 TRP 543 HZ3 -2.81 0.00 -0.08 -0.04 7.13 4.20 2bw3A1 TRP 543 HH2 -0.27 0.01 -0.05 -0.04 7.19 6.84 2bw3A1 TRP 544 H 0.41 0.60 0.26 -0.55 7.97 8.69 2bw3A1 TRP 544 HA 0.09 0.04 0.44 -0.75 4.62 4.44 2bw3A1 TRP 544 HB2 0.04 0.07 0.01 -0.04 3.23 3.30 2bw3A1 TRP 544 HB3 -0.02 0.00 -0.09 -0.04 3.23 3.08 2bw3A1 TRP 544 HD1 0.07 0.10 0.09 -0.04 7.22 7.44 2bw3A1 TRP 544 HE1 -0.11 0.57 0.18 -0.04 10.20 10.81 2bw3A1 TRP 544 HE3 -0.03 -0.04 -0.05 -0.04 7.59 7.44 2bw3A1 TRP 544 HZ2 -0.96 0.05 -0.02 -0.04 7.44 6.47 2bw3A1 TRP 544 HZ3 -0.52 -0.09 -0.16 -0.04 7.13 6.33 2bw3A1 TRP 544 HH2 -1.59 -0.03 -0.09 -0.04 7.19 5.45 2bw3A1 ASN 545 H 0.16 0.18 -0.31 -0.55 8.53 8.01 2bw3A1 ASN 545 HA 0.09 0.06 0.36 -0.75 4.76 4.51 2bw3A1 ASN 545 HB2 0.08 0.07 -0.03 -0.04 2.88 2.96 2bw3A1 ASN 545 HB3 0.03 0.07 0.04 -0.04 2.79 2.89 2bw3A1 ASN 545 HD21 0.04 -0.05 0.03 -0.04 7.03 7.01 2bw3A1 ASN 545 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 2bw3A1 LEU 546 H -0.09 0.64 -0.18 -0.55 8.37 8.20 2bw3A1 LEU 546 HA -0.09 0.02 0.46 -0.75 4.35 3.99 2bw3A1 LEU 546 HB2 -0.11 0.01 0.12 -0.04 1.64 1.62 2bw3A1 LEU 546 HB3 -0.27 0.11 0.11 -0.04 1.64 1.56 2bw3A1 LEU 546 HG -0.13 -0.05 0.18 -0.04 1.64 1.60 2bw3A1 LEU 546 HD13 -0.08 -0.02 0.03 -0.04 0.93 0.82 2bw3A1 LEU 546 HD23 -0.22 -0.01 -0.07 -0.04 0.89 0.54 2bw3A1 ASN 547 H -0.24 0.35 -0.52 -0.55 8.53 7.58 2bw3A1 ASN 547 HA -0.27 0.11 0.93 -0.75 4.76 4.78 2bw3A1 ASN 547 HB2 -0.75 0.18 0.13 -0.04 2.88 2.40 2bw3A1 ASN 547 HB3 -0.17 -0.12 0.18 -0.04 2.79 2.63 2bw3A1 ASN 547 HD21 -1.42 -0.09 -0.04 -0.04 7.03 5.44 2bw3A1 ASN 547 HD22 -1.85 0.49 0.05 -0.04 7.74 6.39 2bw3A1 SER 548 H -0.03 0.36 -0.49 -0.55 8.46 7.75 2bw3A1 SER 548 HA 0.12 0.12 0.28 -0.75 4.49 4.25 2bw3A1 SER 548 HB2 0.05 -0.03 0.01 -0.04 3.95 3.93 2bw3A1 SER 548 HB3 0.07 0.09 0.11 -0.04 3.93 4.15 2bw3A1 LYS 549 H -0.07 0.15 -0.23 -0.55 8.42 7.72 2bw3A1 LYS 549 HA -0.03 0.12 0.43 -0.75 4.32 4.08 2bw3A1 LYS 549 HB2 -0.10 -0.00 -0.02 -0.04 1.87 1.71 2bw3A1 LYS 549 HB3 -0.07 0.01 0.02 -0.04 1.79 1.71 2bw3A1 LYS 549 HG2 -0.05 0.00 0.02 -0.04 1.46 1.39 2bw3A1 LYS 549 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.36 2bw3A1 LYS 549 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2bw3A1 LYS 549 HD3 -0.02 0.04 -0.09 -0.04 1.68 1.57 2bw3A1 LYS 549 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2bw3A1 LYS 549 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 2bw3A1 LYS 550 H -0.18 0.09 -0.29 -0.55 8.42 7.49 2bw3A1 LYS 550 HA -0.30 0.06 0.52 -0.75 4.32 3.84 2bw3A1 LYS 550 HB2 -0.34 -0.06 0.07 -0.04 1.87 1.50 2bw3A1 LYS 550 HB3 -0.52 0.15 0.08 -0.04 1.79 1.45 2bw3A1 LYS 550 HG2 -1.39 0.01 -0.14 -0.04 1.46 -0.10 2bw3A1 LYS 550 HG3 -0.58 -0.03 0.06 -0.04 1.46 0.87 2bw3A1 LYS 550 HD2 -0.31 -0.03 0.00 -0.04 1.69 1.31 2bw3A1 LYS 550 HD3 -0.33 0.03 -0.02 -0.04 1.68 1.32 2bw3A1 LYS 550 HE2 -0.09 0.03 -0.07 -0.04 2.99 2.81 2bw3A1 LYS 550 HE3 -0.39 -0.03 -0.02 -0.04 2.99 2.51 2bw3A1 TYR 551 H -0.04 0.41 -0.31 -0.55 8.29 7.80 2bw3A1 TYR 551 HA 0.11 0.12 0.79 -0.75 4.56 4.82 2bw3A1 TYR 551 HB2 0.25 0.12 0.13 -0.04 3.06 3.52 2bw3A1 TYR 551 HB3 0.25 -0.24 0.08 -0.04 2.98 3.04 2bw3A1 TYR 551 HD2 0.10 0.02 0.02 -0.04 7.15 7.24 2bw3A1 TYR 551 HE2 0.15 0.01 -0.00 -0.04 6.85 6.96 2bw3A1 PRO 552 HA 0.06 0.23 0.44 -0.51 4.44 4.66 2bw3A1 PRO 552 HB2 0.06 -0.07 0.08 -0.04 2.28 2.31 2bw3A1 PRO 552 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2bw3A1 PRO 552 HG2 0.02 -0.02 0.08 -0.04 2.03 2.07 2bw3A1 PRO 552 HG3 0.00 0.16 0.09 -0.04 2.03 2.24 2bw3A1 PRO 552 HD2 0.08 -0.02 0.06 -0.04 3.68 3.76 2bw3A1 PRO 552 HD3 -0.01 0.28 -0.64 -0.04 3.65 3.23 2bw3A1 LYS 553 H 0.11 0.11 -0.08 -0.55 8.42 8.00 2bw3A1 LYS 553 HA 0.04 0.21 0.72 -0.75 4.32 4.53 2bw3A1 LYS 553 HB2 0.09 -0.05 0.04 -0.04 1.87 1.91 2bw3A1 LYS 553 HB3 0.05 0.06 -0.02 -0.04 1.79 1.83 2bw3A1 LYS 553 HG2 0.05 0.05 -0.04 -0.04 1.46 1.47 2bw3A1 LYS 553 HG3 0.06 -0.02 -0.01 -0.04 1.46 1.44 2bw3A1 LYS 553 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.66 2bw3A1 LYS 553 HD3 0.05 0.02 -0.00 -0.04 1.68 1.70 2bw3A1 LYS 553 HE2 0.06 0.08 -0.01 -0.04 2.99 3.07 2bw3A1 LYS 553 HE3 0.05 -0.03 0.01 -0.04 2.99 2.98 2bw3A1 LEU 554 H 0.16 0.06 -0.10 -0.55 8.37 7.94 2bw3A1 LEU 554 HA -0.05 0.10 0.41 -0.75 4.35 4.05 2bw3A1 LEU 554 HB2 0.20 -0.03 0.03 -0.04 1.64 1.79 2bw3A1 LEU 554 HB3 0.21 0.05 0.02 -0.04 1.64 1.88 2bw3A1 LEU 554 HG -0.49 0.00 -0.08 -0.04 1.64 1.03 2bw3A1 LEU 554 HD13 0.25 0.00 -0.03 -0.04 0.93 1.11 2bw3A1 LEU 554 HD23 0.06 0.01 -0.15 -0.04 0.89 0.77 2bw3A1 SER 555 H 0.15 0.60 -0.25 -0.55 8.46 8.41 2bw3A1 SER 555 HA -0.31 -0.01 0.28 -0.75 4.49 3.70 2bw3A1 SER 555 HB2 0.27 -0.02 -0.09 -0.04 3.95 4.06 2bw3A1 SER 555 HB3 0.40 0.03 0.02 -0.04 3.93 4.34 2bw3A1 LYS 556 H -0.02 0.27 -0.35 -0.55 8.42 7.77 2bw3A1 LYS 556 HA -0.01 0.02 0.48 -0.75 4.32 4.06 2bw3A1 LYS 556 HB2 0.00 0.11 0.16 -0.04 1.87 2.10 2bw3A1 LYS 556 HB3 0.04 0.02 0.06 -0.04 1.79 1.86 2bw3A1 LYS 556 HG2 0.05 -0.09 0.09 -0.04 1.46 1.47 2bw3A1 LYS 556 HG3 0.04 0.46 0.28 -0.04 1.46 2.20 2bw3A1 LYS 556 HD2 0.05 0.02 0.04 -0.04 1.69 1.75 2bw3A1 LYS 556 HD3 0.05 -0.06 0.04 -0.04 1.68 1.67 2bw3A1 LYS 556 HE2 0.04 0.04 -0.04 -0.04 2.99 2.99 2bw3A1 LYS 556 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 2bw3A1 LEU 557 H -0.14 0.41 -0.20 -0.55 8.37 7.89 2bw3A1 LEU 557 HA -0.03 0.10 0.38 -0.75 4.35 4.04 2bw3A1 LEU 557 HB2 -0.07 0.09 0.14 -0.04 1.64 1.76 2bw3A1 LEU 557 HB3 -0.19 0.04 0.10 -0.04 1.64 1.54 2bw3A1 LEU 557 HG -0.04 0.00 0.06 -0.04 1.64 1.62 2bw3A1 LEU 557 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 2bw3A1 LEU 557 HD23 0.06 -0.00 0.01 -0.04 0.89 0.92 2bw3A1 ALA 558 H -0.80 0.68 0.00 -0.55 8.40 7.73 2bw3A1 ALA 558 HA -0.79 -0.02 0.44 -0.75 4.34 3.22 2bw3A1 ALA 558 HB3 -2.53 0.01 0.08 -0.04 1.41 -1.07 2bw3A1 LEU 559 H -0.48 0.68 -0.16 -0.55 8.37 7.86 2bw3A1 LEU 559 HA -0.31 -0.03 0.31 -0.75 4.35 3.57 2bw3A1 LEU 559 HB2 -0.43 0.11 0.11 -0.04 1.64 1.39 2bw3A1 LEU 559 HB3 -1.21 -0.01 -0.09 -0.04 1.64 0.29 2bw3A1 LEU 559 HG -0.17 -0.01 -0.04 -0.04 1.64 1.39 2bw3A1 LEU 559 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.69 2bw3A1 LEU 559 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.65 2bw3A1 SER 560 H -0.15 0.56 -0.12 -0.55 8.46 8.20 2bw3A1 SER 560 HA 0.12 0.04 0.52 -0.75 4.49 4.42 2bw3A1 SER 560 HB2 0.13 0.01 0.21 -0.04 3.95 4.26 2bw3A1 SER 560 HB3 0.16 -0.06 0.19 -0.04 3.93 4.18 2bw3A1 LEU 561 H 0.03 0.66 -0.14 -0.55 8.37 8.38 2bw3A1 LEU 561 HA 0.25 0.03 0.41 -0.75 4.35 4.29 2bw3A1 LEU 561 HB2 0.33 0.09 0.11 -0.04 1.64 2.12 2bw3A1 LEU 561 HB3 0.32 0.03 0.10 -0.04 1.64 2.05 2bw3A1 LEU 561 HG 0.58 -0.05 0.04 -0.04 1.64 2.17 2bw3A1 LEU 561 HD13 0.32 -0.02 -0.05 -0.04 0.93 1.13 2bw3A1 LEU 561 HD23 0.24 0.02 -0.24 -0.04 0.89 0.87 2bw3A1 LEU 562 H 0.00 0.76 -0.11 -0.55 8.37 8.47 2bw3A1 LEU 562 HA 0.08 -0.10 0.44 -0.75 4.35 4.02 2bw3A1 LEU 562 HB2 -0.04 0.19 0.05 -0.04 1.64 1.80 2bw3A1 LEU 562 HB3 0.05 -0.15 0.05 -0.04 1.64 1.55 2bw3A1 LEU 562 HG 0.10 0.04 0.06 -0.04 1.64 1.80 2bw3A1 LEU 562 HD13 0.07 0.01 -0.06 -0.04 0.93 0.91 2bw3A1 LEU 562 HD23 0.15 -0.02 -0.03 -0.04 0.89 0.96 2bw3A1 SER 563 H 0.04 0.40 -0.70 -0.55 8.46 7.65 2bw3A1 SER 563 HA 0.04 0.00 0.55 -0.75 4.49 4.33 2bw3A1 SER 563 HB2 0.12 -0.06 -0.12 -0.04 3.95 3.85 2bw3A1 SER 563 HB3 0.09 0.09 -0.07 -0.04 3.93 3.99 2bw3A1 ILE 564 H 0.04 0.41 -0.35 -0.55 8.25 7.81 2bw3A1 ILE 564 HA -0.03 0.10 0.50 -0.75 4.18 3.99 2bw3A1 ILE 564 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 2bw3A1 ILE 564 HG12 -0.08 -0.01 -0.08 -0.04 1.49 1.28 2bw3A1 ILE 564 HG13 0.04 0.21 0.05 -0.04 1.21 1.47 2bw3A1 ILE 564 HG23 -0.13 -0.01 -0.19 -0.04 0.93 0.56 2bw3A1 ILE 564 HD13 -0.08 -0.03 -0.01 -0.04 0.88 0.72 2bw3A1 PRO 565 HA -0.05 0.02 0.49 -0.51 4.44 4.39 2bw3A1 PRO 565 HB2 -0.15 -0.04 -0.04 -0.04 2.28 2.01 2bw3A1 PRO 565 HB3 -0.15 0.10 0.11 -0.04 2.02 2.04 2bw3A1 PRO 565 HG2 -1.54 -0.06 0.02 -0.04 2.03 0.42 2bw3A1 PRO 565 HG3 -0.56 0.16 0.04 -0.04 2.03 1.63 2bw3A1 PRO 565 HD2 -0.23 -0.01 0.09 -0.04 3.68 3.49 2bw3A1 PRO 565 HD3 -0.22 0.35 0.29 -0.04 3.65 4.03 2bw3A1 ALA 566 H 0.04 0.21 0.19 -0.55 8.40 8.30 2bw3A1 ALA 566 HA 0.11 0.12 0.36 -0.75 4.34 4.18 2bw3A1 ALA 566 HB3 0.14 0.05 0.00 -0.04 1.41 1.56 2bw3A1 SER 567 H 0.07 0.24 -0.13 -0.55 8.46 8.10 2bw3A1 SER 567 HA 0.14 -0.05 1.07 -0.75 4.49 4.90 2bw3A1 SER 567 HB2 0.15 0.15 -0.20 -0.04 3.95 4.01 2bw3A1 SER 567 HB3 0.12 0.17 0.00 -0.04 3.93 4.18 2bw3A1 SER 568 H 0.21 0.02 0.12 -0.55 8.46 8.27 2bw3A1 SER 568 HA 0.18 0.23 0.28 -0.75 4.49 4.42 2bw3A1 SER 568 HB2 0.24 0.38 0.12 -0.04 3.95 4.65 2bw3A1 SER 568 HB3 0.21 0.00 -0.13 -0.04 3.93 3.97 2bw3A1 ALA 569 H 0.22 -0.00 -0.43 -0.55 8.40 7.64 2bw3A1 ALA 569 HA 0.18 0.16 0.61 -0.75 4.34 4.53 2bw3A1 ALA 569 HB3 0.12 0.01 0.04 -0.04 1.41 1.54 2bw3A1 ALA 570 H 0.13 0.37 -0.54 -0.55 8.40 7.81 2bw3A1 ALA 570 HA 0.06 0.28 0.39 -0.75 4.34 4.32 2bw3A1 ALA 570 HB3 0.07 0.03 -0.00 -0.04 1.41 1.47 2bw3A1 SER 571 H 0.06 0.12 -0.31 -0.55 8.46 7.79 2bw3A1 SER 571 HA -0.15 0.23 0.62 -0.75 4.49 4.43 2bw3A1 SER 571 HB2 -0.32 0.00 -0.08 -0.04 3.95 3.52 2bw3A1 SER 571 HB3 -0.79 -0.06 0.06 -0.04 3.93 3.10 2bw3A1 GLU 572 H -0.03 0.55 -0.48 -0.55 8.60 8.09 2bw3A1 GLU 572 HA -0.02 -0.03 0.28 -0.75 4.29 3.77 2bw3A1 GLU 572 HB2 -0.01 0.04 0.12 -0.04 2.09 2.21 2bw3A1 GLU 572 HB3 -0.09 0.10 -0.01 -0.04 1.99 1.96 2bw3A1 GLU 572 HG2 -0.29 -0.01 0.01 -0.04 2.34 2.01 2bw3A1 GLU 572 HG3 -0.20 -0.03 -0.01 -0.04 2.34 2.06 2bw3A1 ARG 573 H -0.10 0.27 -0.39 -0.55 8.46 7.68 2bw3A1 ARG 573 HA -0.07 0.06 0.34 -0.75 4.34 3.91 2bw3A1 ARG 573 HB2 -0.04 0.08 0.05 -0.04 1.90 1.95 2bw3A1 ARG 573 HB3 -0.06 0.03 0.01 -0.04 1.80 1.74 2bw3A1 ARG 573 HG2 -0.02 0.05 -0.02 -0.04 1.67 1.64 2bw3A1 ARG 573 HG3 -0.03 -0.02 -0.09 -0.04 1.67 1.49 2bw3A1 ARG 573 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 2bw3A1 ARG 573 HD3 -0.05 -0.06 0.07 -0.04 3.22 3.14 2bw3A1 THR 574 H -0.20 0.30 -0.18 -0.55 8.28 7.66 2bw3A1 THR 574 HA -0.05 0.08 0.47 -0.75 4.39 4.14 2bw3A1 THR 574 HB -0.32 0.08 0.11 -0.04 4.32 4.15 2bw3A1 THR 574 HG23 -0.01 0.00 -0.09 -0.04 1.22 1.08 2bw3A1 PHE 575 H -0.33 0.43 -0.11 -0.55 8.34 7.78 2bw3A1 PHE 575 HA 0.04 0.04 0.24 -0.75 4.62 4.18 2bw3A1 PHE 575 HB2 -0.16 0.04 0.03 -0.04 3.15 3.03 2bw3A1 PHE 575 HB3 0.03 -0.03 -0.06 -0.04 3.06 2.95 2bw3A1 PHE 575 HD2 0.10 -0.03 -0.16 -0.04 7.28 7.16 2bw3A1 PHE 575 HE2 0.16 0.01 -0.12 -0.04 7.38 7.39 2bw3A1 PHE 575 HZ 0.13 0.03 -0.10 -0.04 7.32 7.33 2bw3A1 SER 576 H -0.03 0.51 -0.41 -0.55 8.46 7.98 2bw3A1 SER 576 HA -0.10 -0.02 0.35 -0.75 4.49 3.96 2bw3A1 SER 576 HB2 -0.07 0.17 0.11 -0.04 3.95 4.11 2bw3A1 SER 576 HB3 -0.09 -0.06 0.01 -0.04 3.93 3.75 2bw3A1 LEU 577 H -0.01 0.43 -0.16 -0.55 8.37 8.09 2bw3A1 LEU 577 HA -0.01 -0.01 0.44 -0.75 4.35 4.02 2bw3A1 LEU 577 HB2 0.01 0.14 0.18 -0.04 1.64 1.93 2bw3A1 LEU 577 HB3 0.02 -0.07 0.08 -0.04 1.64 1.63 2bw3A1 LEU 577 HG -0.02 0.17 0.11 -0.04 1.64 1.86 2bw3A1 LEU 577 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2bw3A1 LEU 577 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 2bw3A1 ALA 578 H 0.06 0.39 -0.52 -0.55 8.40 7.78 2bw3A1 ALA 578 HA 0.05 0.08 0.55 -0.75 4.34 4.26 2bw3A1 ALA 578 HB3 0.12 0.01 0.01 -0.04 1.41 1.51 2bw3A1 GLY 579 H 0.00 0.51 -0.42 -0.55 8.43 7.98 2bw3A1 GLY 579 HA2 -0.01 0.00 0.27 -0.51 4.01 3.76 2bw3A1 GLY 579 HA3 -0.02 0.07 0.30 -0.51 4.01 3.86 2bw3A1 ASN 580 H 0.00 0.24 -0.26 -0.55 8.53 7.97 2bw3A1 ASN 580 HA 0.00 -0.03 0.36 -0.75 4.76 4.34 2bw3A1 ASN 580 HB2 -0.01 0.04 0.05 -0.04 2.88 2.92 2bw3A1 ASN 580 HB3 -0.02 -0.00 0.10 -0.04 2.79 2.82 2bw3A1 ASN 580 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 2bw3A1 ASN 580 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.70 2bw3A1 ILE 581 H 0.03 0.19 -0.17 -0.55 8.25 7.75 2bw3A1 ILE 581 HA 0.03 0.27 0.24 -0.75 4.18 3.97 2bw3A1 ILE 581 HB 0.05 -0.06 0.14 -0.04 1.89 1.98 2bw3A1 ILE 581 HG12 0.05 -0.05 0.08 -0.04 1.49 1.53 2bw3A1 ILE 581 HG13 0.06 0.11 -0.09 -0.04 1.21 1.24 2bw3A1 ILE 581 HG23 0.04 0.03 0.00 -0.04 0.93 0.97 2bw3A1 ILE 581 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.87 2bw3A1 ILE 582 H 0.03 0.30 -0.41 -0.55 8.25 7.62 2bw3A1 ILE 582 HA 0.07 0.24 1.06 -0.75 4.18 4.79 2bw3A1 ILE 582 HB 0.11 -0.07 0.04 -0.04 1.89 1.94 2bw3A1 ILE 582 HG12 -0.01 0.13 0.03 -0.04 1.49 1.60 2bw3A1 ILE 582 HG13 -0.03 -0.02 -0.26 -0.04 1.21 0.85 2bw3A1 ILE 582 HG23 0.05 0.04 -0.12 -0.04 0.93 0.87 2bw3A1 ILE 582 HD13 -0.31 -0.04 -0.15 -0.04 0.88 0.34 2bw3A1 THR 583 H 0.04 0.30 -0.02 -0.55 8.28 8.05 2bw3A1 THR 583 HA 0.10 0.26 1.12 -0.75 4.39 5.11 2bw3A1 THR 583 HB 0.12 -0.09 -0.07 -0.04 4.32 4.24 2bw3A1 THR 583 HG23 0.09 -0.02 -0.16 -0.04 1.22 1.09 2bw3A1 GLU 584 H 0.04 0.30 0.17 -0.55 8.60 8.56 2bw3A1 GLU 584 HA 0.05 0.02 0.54 -0.75 4.29 4.15 2bw3A1 GLU 584 HB2 0.01 0.02 0.17 -0.04 2.09 2.25 2bw3A1 GLU 584 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 2bw3A1 GLU 584 HG2 -0.01 0.09 0.02 -0.04 2.34 2.39 2bw3A1 GLU 584 HG3 0.01 -0.17 -0.06 -0.04 2.34 2.07 2bw3A1 LYS 585 H 0.04 0.13 0.21 -0.55 8.42 8.24 2bw3A1 LYS 585 HA 0.02 0.13 0.22 -0.75 4.32 3.94 2bw3A1 LYS 585 HB2 0.02 0.04 0.15 -0.04 1.87 2.05 2bw3A1 LYS 585 HB3 0.02 -0.08 0.17 -0.04 1.79 1.86 2bw3A1 LYS 585 HG2 0.01 0.04 -0.26 -0.04 1.46 1.20 2bw3A1 LYS 585 HG3 0.01 0.02 0.01 -0.04 1.46 1.45 2bw3A1 LYS 585 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2bw3A1 LYS 585 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 2bw3A1 LYS 585 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2bw3A1 LYS 585 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2bw3A1 ARG 586 H 0.01 0.04 -0.07 -0.55 8.46 7.89 2bw3A1 ARG 586 HA 0.01 0.07 0.38 -0.75 4.34 4.04 2bw3A1 ARG 586 HB2 0.00 -0.06 0.10 -0.04 1.90 1.91 2bw3A1 ARG 586 HB3 0.00 -0.00 0.02 -0.04 1.80 1.78 2bw3A1 ARG 586 HG2 0.01 0.05 -0.03 -0.04 1.67 1.66 2bw3A1 ARG 586 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 2bw3A1 ARG 586 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2bw3A1 ARG 586 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 2bw3A1 ASN 587 H 0.01 0.08 -0.40 -0.55 8.53 7.68 2bw3A1 ASN 587 HA 0.02 0.19 0.78 -0.75 4.76 5.01 2bw3A1 ASN 587 HB2 0.01 0.05 -0.02 -0.04 2.88 2.87 2bw3A1 ASN 587 HB3 0.02 -0.06 -0.01 -0.04 2.79 2.69 2bw3A1 ASN 587 HD21 -0.03 0.11 -0.01 -0.04 7.03 7.07 2bw3A1 ASN 587 HD22 -0.02 -0.06 -0.00 -0.04 7.74 7.62 2bw3A1 ARG 588 H 0.02 0.31 -0.18 -0.55 8.46 8.06 2bw3A1 ARG 588 HA 0.04 0.06 0.21 -0.75 4.34 3.89 2bw3A1 ARG 588 HB2 0.03 0.08 -0.44 -0.04 1.90 1.54 2bw3A1 ARG 588 HB3 0.02 0.00 -0.02 -0.04 1.80 1.76 2bw3A1 ARG 588 HG2 0.03 0.04 -0.34 -0.04 1.67 1.36 2bw3A1 ARG 588 HG3 0.05 0.05 -0.40 -0.04 1.67 1.32 2bw3A1 ARG 588 HD2 0.03 0.04 -0.20 -0.04 3.22 3.05 2bw3A1 ARG 588 HD3 0.02 -0.06 -0.16 -0.04 3.22 2.98 2bw3A1 ILE 589 H 0.04 0.60 0.35 -0.55 8.25 8.69 2bw3A1 ILE 589 HA 0.03 0.15 0.93 -0.75 4.18 4.54 2bw3A1 ILE 589 HB 0.03 -0.16 0.13 -0.04 1.89 1.85 2bw3A1 ILE 589 HG12 0.05 0.17 0.10 -0.04 1.49 1.77 2bw3A1 ILE 589 HG13 0.04 -0.00 -0.21 -0.04 1.21 1.00 2bw3A1 ILE 589 HG23 0.04 0.04 -0.03 -0.04 0.93 0.94 2bw3A1 ILE 589 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 2bw3A1 GLY 590 H 0.02 0.07 0.14 -0.55 8.43 8.11 2bw3A1 GLY 590 HA2 0.01 0.16 0.46 -0.51 4.01 4.13 2bw3A1 GLY 590 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 2bw3A1 GLN 591 H -0.00 0.17 0.20 -0.55 8.47 8.30 2bw3A1 GLN 591 HA 0.02 0.15 0.39 -0.75 4.36 4.16 2bw3A1 GLN 591 HB2 -0.02 0.07 0.21 -0.04 2.15 2.38 2bw3A1 GLN 591 HB3 -0.02 -0.05 0.19 -0.04 2.02 2.11 2bw3A1 GLN 591 HG2 -0.03 0.03 0.05 -0.04 2.40 2.41 2bw3A1 GLN 591 HG3 -0.01 0.01 -0.22 -0.04 2.39 2.13 2bw3A1 GLN 591 HE21 0.02 0.62 0.17 -0.04 6.97 7.74 2bw3A1 GLN 591 HE22 0.01 -0.10 0.02 -0.04 7.69 7.59 2bw3A1 GLN 592 H -0.00 0.09 -0.05 -0.55 8.47 7.96 2bw3A1 GLN 592 HA -0.00 0.12 0.45 -0.75 4.36 4.17 2bw3A1 GLN 592 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 2bw3A1 GLN 592 HB3 -0.02 0.08 0.04 -0.04 2.02 2.08 2bw3A1 GLN 592 HG2 -0.02 -0.06 0.08 -0.04 2.40 2.37 2bw3A1 GLN 592 HG3 -0.02 0.07 0.04 -0.04 2.39 2.43 2bw3A1 GLN 592 HE21 -0.02 0.06 -0.02 -0.04 6.97 6.94 2bw3A1 GLN 592 HE22 -0.02 -0.07 0.04 -0.04 7.69 7.59 2bw3A1 THR 593 H 0.01 0.11 -0.21 -0.55 8.28 7.65 2bw3A1 THR 593 HA 0.02 0.08 0.51 -0.75 4.39 4.25 2bw3A1 THR 593 HB 0.03 0.03 0.04 -0.04 4.32 4.38 2bw3A1 THR 593 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2bw3A1 VAL 594 H 0.04 0.51 -0.20 -0.55 8.24 8.03 2bw3A1 VAL 594 HA 0.07 0.03 0.43 -0.75 4.13 3.90 2bw3A1 VAL 594 HB 0.05 0.16 0.16 -0.04 2.12 2.45 2bw3A1 VAL 594 HG13 0.09 -0.02 -0.14 -0.04 0.97 0.85 2bw3A1 VAL 594 HG23 0.06 0.05 -0.13 -0.04 0.95 0.89 2bw3A1 ASP 595 H 0.05 0.46 -0.15 -0.55 8.40 8.21 2bw3A1 ASP 595 HA 0.12 -0.05 0.31 -0.75 4.63 4.25 2bw3A1 ASP 595 HB2 0.03 0.13 0.19 -0.04 2.71 3.02 2bw3A1 ASP 595 HB3 0.08 0.14 0.03 -0.04 2.70 2.90 2bw3A1 SER 596 H 0.05 0.44 -0.10 -0.55 8.46 8.31 2bw3A1 SER 596 HA 0.12 0.08 0.40 -0.75 4.49 4.33 2bw3A1 SER 596 HB2 0.04 -0.02 0.14 -0.04 3.95 4.07 2bw3A1 SER 596 HB3 0.04 0.02 -0.06 -0.04 3.93 3.89 2bw3A1 LEU 597 H 0.07 0.64 -0.23 -0.55 8.37 8.31 2bw3A1 LEU 597 HA 0.04 0.02 0.39 -0.75 4.35 4.04 2bw3A1 LEU 597 HB2 0.05 0.07 0.13 -0.04 1.64 1.86 2bw3A1 LEU 597 HB3 0.07 0.06 0.17 -0.04 1.64 1.89 2bw3A1 LEU 597 HG 0.05 -0.04 0.05 -0.04 1.64 1.65 2bw3A1 LEU 597 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 2bw3A1 LEU 597 HD23 0.06 -0.01 -0.20 -0.04 0.89 0.70 2bw3A1 LEU 598 H 0.12 0.62 -0.13 -0.55 8.37 8.42 2bw3A1 LEU 598 HA 0.09 -0.02 0.34 -0.75 4.35 4.00 2bw3A1 LEU 598 HB2 0.17 0.19 0.08 -0.04 1.64 2.03 2bw3A1 LEU 598 HB3 0.20 -0.05 -0.11 -0.04 1.64 1.64 2bw3A1 LEU 598 HG 0.22 -0.07 -0.08 -0.04 1.64 1.67 2bw3A1 LEU 598 HD13 0.12 0.02 -0.07 -0.04 0.93 0.97 2bw3A1 LEU 598 HD23 0.27 -0.00 -0.14 -0.04 0.89 0.98 2bw3A1 PHE 599 H 0.26 0.55 -0.19 -0.55 8.34 8.41 2bw3A1 PHE 599 HA 0.09 0.11 0.52 -0.75 4.62 4.59 2bw3A1 PHE 599 HB2 0.21 0.15 0.16 -0.04 3.15 3.63 2bw3A1 PHE 599 HB3 0.09 0.04 0.19 -0.04 3.06 3.34 2bw3A1 PHE 599 HD2 0.08 0.05 -0.01 -0.04 7.28 7.36 2bw3A1 PHE 599 HE2 0.08 -0.01 -0.06 -0.04 7.38 7.35 2bw3A1 PHE 599 HZ 0.15 0.02 -0.25 -0.04 7.32 7.20 2bw3A1 LEU 600 H 0.03 0.56 -0.16 -0.55 8.37 8.25 2bw3A1 LEU 600 HA -0.50 0.00 0.40 -0.75 4.35 3.50 2bw3A1 LEU 600 HB2 -0.07 0.27 0.21 -0.04 1.64 2.01 2bw3A1 LEU 600 HB3 -0.21 0.05 0.13 -0.04 1.64 1.57 2bw3A1 LEU 600 HG -0.66 -0.04 -0.03 -0.04 1.64 0.87 2bw3A1 LEU 600 HD13 -0.30 -0.02 -0.05 -0.04 0.93 0.52 2bw3A1 LEU 600 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2bw3A1 ASN 601 H -0.10 0.63 -0.08 -0.55 8.53 8.43 2bw3A1 ASN 601 HA -0.04 -0.02 0.42 -0.75 4.76 4.36 2bw3A1 ASN 601 HB2 0.02 0.02 0.10 -0.04 2.88 2.98 2bw3A1 ASN 601 HB3 0.01 0.10 0.18 -0.04 2.79 3.03 2bw3A1 ASN 601 HD21 0.05 -0.04 -0.01 -0.04 7.03 6.99 2bw3A1 ASN 601 HD22 0.06 0.00 0.00 -0.04 7.74 7.77 2bw3A1 SER 602 H -0.07 0.59 -0.13 -0.55 8.46 8.31 2bw3A1 SER 602 HA -0.03 0.01 0.51 -0.75 4.49 4.22 2bw3A1 SER 602 HB2 -0.04 0.22 0.29 -0.04 3.95 4.38 2bw3A1 SER 602 HB3 -0.02 -0.05 0.21 -0.04 3.93 4.04 2bw3A1 PHE 603 H -0.18 0.49 -0.20 -0.55 8.34 7.89 2bw3A1 PHE 603 HA 0.09 0.02 0.38 -0.75 4.62 4.35 2bw3A1 PHE 603 HB2 -0.72 0.04 0.07 -0.04 3.15 2.49 2bw3A1 PHE 603 HB3 -0.46 0.11 0.19 -0.04 3.06 2.86 2bw3A1 PHE 603 HD2 0.00 0.03 -0.14 -0.04 7.28 7.13 2bw3A1 PHE 603 HE2 -0.18 0.01 -0.07 -0.04 7.38 7.10 2bw3A1 PHE 603 HZ -0.11 0.01 -0.05 -0.04 7.32 7.13 2bw3A1 TYR 604 H 0.03 0.64 -0.01 -0.55 8.29 8.40 2bw3A1 TYR 604 HA 0.06 -0.00 0.41 -0.75 4.56 4.28 2bw3A1 TYR 604 HB2 0.05 0.08 0.17 -0.04 3.06 3.32 2bw3A1 TYR 604 HB3 0.05 -0.03 0.02 -0.04 2.98 2.98 2bw3A1 TYR 604 HD2 0.21 -0.05 -0.03 -0.04 7.15 7.25 2bw3A1 TYR 604 HE2 0.07 -0.03 -0.03 -0.04 6.85 6.81 2bw3A1 LYS 605 H 0.08 0.50 -0.16 -0.55 8.42 8.28 2bw3A1 LYS 605 HA 0.02 -0.02 0.27 -0.75 4.32 3.83 2bw3A1 LYS 605 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2bw3A1 LYS 605 HB3 -0.03 0.13 0.15 -0.04 1.79 2.00 2bw3A1 LYS 605 HG2 -0.04 0.06 -0.11 -0.04 1.46 1.32 2bw3A1 LYS 605 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.40 2bw3A1 LYS 605 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 2bw3A1 LYS 605 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.56 2bw3A1 LYS 605 HE2 -0.05 0.06 0.05 -0.04 2.99 3.01 2bw3A1 LYS 605 HE3 -0.06 0.07 -0.05 -0.04 2.99 2.91 2bw3A1 ASN 606 H -0.11 0.48 -0.19 -0.55 8.53 8.17 2bw3A1 ASN 606 HA -0.26 0.11 0.77 -0.75 4.76 4.63 2bw3A1 ASN 606 HB2 -0.28 0.11 0.20 -0.04 2.88 2.87 2bw3A1 ASN 606 HB3 -0.99 -0.05 -0.03 -0.04 2.79 1.68 2bw3A1 ASN 606 HD21 -0.11 0.04 0.18 -0.04 7.03 7.09 2bw3A1 ASN 606 HD22 -0.10 0.52 0.20 -0.04 7.74 8.32 2bw3A1 PHE 607 H -0.18 0.71 0.09 -0.55 8.34 8.41 2bw3A1 PHE 607 HA -0.17 0.25 1.08 -0.75 4.62 5.01 2bw3A1 PHE 607 HB2 -1.07 0.06 0.03 -0.04 3.15 2.13 2bw3A1 PHE 607 HB3 -0.30 -0.06 0.09 -0.04 3.06 2.75 2bw3A1 PHE 607 HD2 -0.46 0.07 0.05 -0.04 7.28 6.90 2bw3A1 PHE 607 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2bw3A1 PHE 607 HZ 0.14 -0.01 -0.09 -0.04 7.32 7.31 2bw3A1 CYS 608 H -0.03 0.59 0.02 -0.55 8.50 8.54 2bw3A1 CYS 608 HA 0.03 0.20 0.94 -0.75 4.58 4.99 2bw3A1 CYS 608 HB2 0.04 0.03 0.19 -0.04 2.97 3.20 2bw3A1 CYS 608 HB3 -0.00 -0.04 0.19 -0.04 2.97 3.08 2bw3A1 LYS 609 H -0.03 0.20 -0.39 -0.55 8.42 7.65 2bw3A1 LYS 609 HA -0.03 0.06 0.12 -0.75 4.32 3.72 2bw3A1 LYS 609 HB2 -0.01 0.19 0.24 -0.04 1.87 2.25 2bw3A1 LYS 609 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.75 2bw3A1 LYS 609 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.32 2bw3A1 LYS 609 HG3 -0.00 -0.06 -0.52 -0.04 1.46 0.84 2bw3A1 LYS 609 HD2 0.00 0.04 -0.08 -0.04 1.69 1.61 2bw3A1 LYS 609 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 2bw3A1 LYS 609 HE2 0.01 0.01 -0.07 -0.04 2.99 2.91 2bw3A1 LYS 609 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91