============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. TYR 3 0.840 98.786 12.943 21.943 -99.200 -91.000 HIS 7 0.900 93.561 13.867 33.169 -99.200 -91.000 PHE 10 1.000 96.320 19.462 40.418 -99.200 -91.000 PHE 14 1.000 101.163 21.148 46.003 -99.200 -91.000 TRP 17 1.040 98.519 23.146 37.756 -99.200 -91.000 TRP6 17 1.020 97.375 25.017 36.862 -99.200 -91.000 TYR 25 0.840 98.874 26.884 51.995 -99.200 -91.000 TYR 53 0.840 102.778 30.592 38.136 -99.200 -91.000 PHE 58 1.000 111.013 20.163 29.083 -99.200 -91.000 TYR 59 0.840 104.684 18.827 30.045 -99.200 -91.000 TYR 66 0.840 98.822 22.514 22.322 -99.200 -91.000 TYR 68 0.840 95.381 25.888 26.627 -99.200 -91.000 PHE 71 1.000 85.531 18.598 34.639 -99.200 -91.000 HIS 74 0.900 81.669 29.295 43.998 -99.200 -91.000 PHE 82 1.000 86.070 29.372 39.497 -99.200 -91.000 TYR 88 0.840 101.956 34.490 23.544 -99.200 -91.000 TRP 111 1.040 83.966 18.956 42.025 -99.200 -91.000 TRP6 111 1.020 86.123 19.902 41.788 -99.200 -91.000 TYR 118 0.840 95.617 31.529 23.065 -99.200 -91.000 PHE 139 1.000 90.542 29.041 42.207 -99.200 -91.000 PHE 141 1.000 93.935 24.224 40.118 -99.200 -91.000 TYR 151 0.840 116.416 -1.793 30.076 -99.200 -91.000 TYR 161 0.840 129.266 5.661 31.313 -99.200 -91.000 TYR 164 0.840 131.005 0.662 35.545 -99.200 -91.000 PHE 165 1.000 129.815 6.856 36.247 -99.200 -91.000 PHE 189 1.000 122.366 13.989 29.665 -99.200 -91.000 PHE 227 1.000 111.186 16.219 31.630 -99.200 -91.000 HIS 238 0.900 124.140 23.869 42.627 -99.200 -91.000 TRP 242 1.040 127.654 29.424 45.689 -99.200 -91.000 TRP6 242 1.020 126.633 29.894 43.592 -99.200 -91.000 HIS 243 0.900 130.792 32.172 47.129 -99.200 -91.000 TRP 249 1.040 115.817 39.242 50.955 -99.200 -91.000 TRP6 249 1.020 114.901 37.367 52.095 -99.200 -91.000 PHE 250 1.000 118.706 33.070 54.448 -99.200 -91.000 PHE 251 1.000 123.426 35.835 54.115 -99.200 -91.000 PHE 255 1.000 113.510 38.240 58.061 -99.200 -91.000 TRP 261 1.040 126.542 42.825 57.779 -99.200 -91.000 TRP6 261 1.020 126.374 41.388 55.886 -99.200 -91.000 TYR 274 0.840 116.900 27.972 51.856 -99.200 -91.000 PHE 279 1.000 116.586 18.471 52.462 -99.200 -91.000 TYR 286 0.840 106.546 19.065 42.286 -99.200 -91.000 TYR 292 0.840 120.981 11.624 42.304 -99.200 -91.000 TYR 294 0.840 118.946 20.259 48.282 -99.200 -91.000 TYR 310 0.840 149.339 32.009 56.761 -99.200 -91.000 TYR 311 0.840 142.863 34.858 57.270 -99.200 -91.000 TYR 319 0.840 125.255 40.145 48.762 -99.200 -91.000 TRP 326 1.040 126.182 31.546 53.824 -99.200 -91.000 TRP6 326 1.020 124.425 30.991 55.325 -99.200 -91.000 TYR 330 0.840 126.996 31.269 61.082 -99.200 -91.000 PHE 335 1.000 129.685 29.066 56.252 -99.200 -91.000 PHE 340 1.000 127.517 19.082 54.472 -99.200 -91.000 TYR 342 0.840 120.764 23.875 61.823 -99.200 -91.000 TYR 346 0.840 114.851 19.970 59.922 -99.200 -91.000 TYR 354 0.840 127.457 13.889 47.094 -99.200 -91.000 TYR 355 0.840 132.531 21.927 50.427 -99.200 -91.000 TYR 358 0.840 135.370 27.593 42.163 -99.200 -91.000 TYR 361 0.840 140.647 20.665 38.923 -99.200 -91.000 TRP 362 1.040 145.523 25.727 42.839 -99.200 -91.000 TRP6 362 1.020 144.480 27.853 42.843 -99.200 -91.000 HIS 364 0.900 145.032 26.951 47.446 -99.200 -91.000 TYR 377 0.840 132.880 8.905 55.465 -99.200 -91.000 HIS 390 0.900 131.869 24.263 36.371 -99.200 -91.000 PHE 398 1.000 144.418 25.383 38.317 -99.200 -91.000 TYR 404 0.840 138.553 15.230 37.262 -99.200 -91.000 TYR 411 0.840 138.293 15.858 46.852 -99.200 -91.000 PHE 432 1.000 143.118 23.617 25.311 -99.200 -91.000 TYR 441 0.840 132.961 16.230 28.050 -99.200 -91.000 PHE 445 1.000 131.218 10.621 31.428 -99.200 -91.000 TRP 466 1.040 126.518 24.117 35.423 -99.200 -91.000 TRP6 466 1.020 125.281 23.194 37.232 -99.200 -91.000 TRP 474 1.040 129.066 27.645 33.616 -99.200 -91.000 TRP6 474 1.020 130.165 28.771 35.388 -99.200 -91.000 PHE 484 1.000 124.024 14.857 23.254 -99.200 -91.000 TYR 494 0.840 126.390 10.344 23.158 -99.200 -91.000 TRP 506 1.040 126.374 -0.612 27.426 -99.200 -91.000 TRP6 506 1.020 125.612 -0.244 25.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w5fB1 ALA 32 HA 0.02 -0.09 -0.13 -0.75 4.34 3.39 2w5fB1 ALA 32 HB3 0.02 0.00 -0.01 -0.04 1.41 1.38 2w5fB1 ASP 33 H 0.04 -0.02 0.08 -0.55 8.40 7.96 2w5fB1 ASP 33 HA 0.04 0.18 0.26 -0.75 4.63 4.36 2w5fB1 ASP 33 HB2 0.04 -0.10 0.15 -0.04 2.71 2.76 2w5fB1 ASP 33 HB3 0.07 -0.01 0.04 -0.04 2.70 2.75 2w5fB1 TYR 34 H 0.12 0.71 0.16 -0.55 8.29 8.73 2w5fB1 TYR 34 HA 0.02 0.20 1.13 -0.75 4.56 5.15 2w5fB1 TYR 34 HB2 0.01 -0.05 -0.16 -0.04 3.06 2.82 2w5fB1 TYR 34 HB3 0.02 0.02 -0.08 -0.04 2.98 2.90 2w5fB1 TYR 34 HD2 0.03 -0.04 -0.09 -0.04 7.15 7.01 2w5fB1 TYR 34 HE2 0.04 -0.02 -0.07 -0.04 6.85 6.75 2w5fB1 GLU 35 H -0.54 0.19 0.14 -0.55 8.60 7.85 2w5fB1 GLU 35 HA -0.21 0.11 0.59 -0.75 4.29 4.03 2w5fB1 GLU 35 HB2 -0.14 -0.01 0.04 -0.04 2.09 1.94 2w5fB1 GLU 35 HB3 -0.22 0.01 0.12 -0.04 1.99 1.85 2w5fB1 GLU 35 HG2 -0.11 0.01 -0.26 -0.04 2.34 1.95 2w5fB1 GLU 35 HG3 -0.11 -0.02 -0.05 -0.04 2.34 2.12 2w5fB1 VAL 36 H -0.14 0.55 0.48 -0.55 8.24 8.59 2w5fB1 VAL 36 HA -0.14 0.18 0.86 -0.75 4.13 4.28 2w5fB1 VAL 36 HB 0.08 0.03 0.10 -0.04 2.12 2.29 2w5fB1 VAL 36 HG13 0.26 0.01 -0.08 -0.04 0.97 1.12 2w5fB1 VAL 36 HG23 -0.09 0.00 -0.12 -0.04 0.95 0.70 2w5fB1 VAL 37 H -0.10 0.36 0.26 -0.55 8.24 8.21 2w5fB1 VAL 37 HA -0.17 0.17 0.69 -0.75 4.13 4.06 2w5fB1 VAL 37 HB -0.04 -0.09 0.04 -0.04 2.12 1.99 2w5fB1 VAL 37 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 2w5fB1 VAL 37 HG23 -0.16 0.01 -0.19 -0.04 0.95 0.57 2w5fB1 HIS 38 H -0.01 0.21 -0.03 -0.55 8.41 8.04 2w5fB1 HIS 38 HA -0.03 0.43 0.47 -0.75 4.63 4.74 2w5fB1 HIS 38 HB2 -0.07 0.05 0.01 -0.04 3.26 3.22 2w5fB1 HIS 38 HB3 -0.08 -0.03 0.12 -0.04 3.20 3.17 2w5fB1 HIS 38 HD2 -0.07 0.09 -0.59 -0.04 6.97 6.36 2w5fB1 HIS 38 HE1 -0.08 0.01 -0.08 -0.04 7.75 7.56 2w5fB1 ASP 39 H 0.13 0.57 0.17 -0.55 8.40 8.72 2w5fB1 ASP 39 HA -0.16 0.07 0.81 -0.75 4.63 4.60 2w5fB1 ASP 39 HB2 -0.05 -0.08 0.15 -0.04 2.71 2.69 2w5fB1 ASP 39 HB3 -0.64 -0.02 0.01 -0.04 2.70 2.02 2w5fB1 THR 40 H -0.30 0.12 0.24 -0.55 8.28 7.79 2w5fB1 THR 40 HA -0.12 0.10 0.94 -0.75 4.39 4.56 2w5fB1 THR 40 HB -0.16 0.06 0.11 -0.04 4.32 4.29 2w5fB1 THR 40 HG23 -0.48 0.06 -0.11 -0.04 1.22 0.65 2w5fB1 PHE 41 H -0.54 -0.00 0.06 -0.55 8.34 7.30 2w5fB1 PHE 41 HA -0.06 0.20 0.26 -0.75 4.62 4.27 2w5fB1 PHE 41 HB2 -0.19 0.27 -0.17 -0.04 3.15 3.02 2w5fB1 PHE 41 HB3 -0.22 0.06 -0.04 -0.04 3.06 2.82 2w5fB1 PHE 41 HD2 -0.21 0.09 -0.18 -0.04 7.28 6.93 2w5fB1 PHE 41 HE2 -0.17 0.08 -0.18 -0.04 7.38 7.07 2w5fB1 PHE 41 HZ -0.99 -0.00 -0.15 -0.04 7.32 6.13 2w5fB1 GLU 42 H -0.07 -0.07 -0.30 -0.55 8.60 7.62 2w5fB1 GLU 42 HA -0.02 0.00 0.34 -0.75 4.29 3.86 2w5fB1 GLU 42 HB2 -0.08 0.00 0.05 -0.04 2.09 2.03 2w5fB1 GLU 42 HB3 -0.04 -0.03 0.00 -0.04 1.99 1.88 2w5fB1 GLU 42 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.32 2w5fB1 GLU 42 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.28 2w5fB1 VAL 43 H 0.01 -0.17 -0.14 -0.55 8.24 7.39 2w5fB1 VAL 43 HA 0.03 0.29 0.94 -0.75 4.13 4.64 2w5fB1 VAL 43 HB 0.02 -0.10 0.06 -0.04 2.12 2.06 2w5fB1 VAL 43 HG13 0.04 0.02 -0.10 -0.04 0.97 0.88 2w5fB1 VAL 43 HG23 0.00 -0.00 -0.19 -0.04 0.95 0.72 2w5fB1 ASN 44 H 0.05 -0.16 0.10 -0.55 8.53 7.99 2w5fB1 ASN 44 HA 0.03 0.47 0.82 -0.75 4.76 5.32 2w5fB1 ASN 44 HB2 0.13 -0.13 0.13 -0.04 2.88 2.97 2w5fB1 ASN 44 HB3 -0.08 0.03 0.34 -0.04 2.79 3.03 2w5fB1 ASN 44 HD21 0.13 0.10 -0.09 -0.04 7.03 7.12 2w5fB1 ASN 44 HD22 0.16 -0.02 -0.01 -0.04 7.74 7.83 2w5fB1 PHE 45 H -0.20 0.65 0.36 -0.55 8.34 8.60 2w5fB1 PHE 45 HA 0.19 0.17 0.66 -0.75 4.62 4.89 2w5fB1 PHE 45 HB2 -0.36 0.04 0.18 -0.04 3.15 2.96 2w5fB1 PHE 45 HB3 0.13 -0.01 0.12 -0.04 3.06 3.26 2w5fB1 PHE 45 HD2 -0.04 0.07 -0.03 -0.04 7.28 7.24 2w5fB1 PHE 45 HE2 -0.11 0.11 -0.04 -0.04 7.38 7.31 2w5fB1 PHE 45 HZ -0.14 0.04 -0.01 -0.04 7.32 7.16 2w5fB1 ASP 46 H 0.25 0.08 -0.18 -0.55 8.40 8.00 2w5fB1 ASP 46 HA 0.27 0.06 0.27 -0.75 4.63 4.48 2w5fB1 ASP 46 HB2 -0.01 0.14 -0.26 -0.04 2.71 2.54 2w5fB1 ASP 46 HB3 0.08 0.03 0.16 -0.04 2.70 2.92 2w5fB1 GLY 47 H 0.58 0.06 -0.26 -0.55 8.43 8.26 2w5fB1 GLY 47 HA2 0.24 -0.03 0.11 -0.51 4.01 3.82 2w5fB1 GLY 47 HA3 0.13 0.10 0.39 -0.51 4.01 4.12 2w5fB1 TRP 48 H 0.59 0.36 -0.28 -0.55 7.97 8.09 2w5fB1 TRP 48 HA 0.11 0.24 0.80 -0.75 4.62 5.03 2w5fB1 TRP 48 HB2 0.37 0.18 0.06 -0.04 3.23 3.79 2w5fB1 TRP 48 HB3 0.30 -0.03 -0.09 -0.04 3.23 3.37 2w5fB1 TRP 48 HD1 0.35 0.10 -0.15 -0.04 7.22 7.48 2w5fB1 TRP 48 HE1 0.24 -0.05 -0.09 -0.04 10.20 10.26 2w5fB1 TRP 48 HE3 0.19 0.01 -0.20 -0.04 7.59 7.54 2w5fB1 TRP 48 HZ2 0.23 -0.02 -0.13 -0.04 7.44 7.48 2w5fB1 TRP 48 HZ3 -0.02 0.03 -0.43 -0.04 7.13 6.66 2w5fB1 TRP 48 HH2 0.06 -0.06 -0.28 -0.04 7.19 6.87 2w5fB1 CYS 49 H 0.05 0.51 0.39 -0.55 8.50 8.91 2w5fB1 CYS 49 HA 0.07 0.13 0.77 -0.75 4.58 4.80 2w5fB1 CYS 49 HB2 -1.44 -0.00 0.00 -0.04 2.97 1.49 2w5fB1 CYS 49 HB3 -0.30 0.02 -0.00 -0.04 2.97 2.65 2w5fB1 ASN 50 H 0.09 0.11 0.15 -0.55 8.53 8.33 2w5fB1 ASN 50 HA 0.14 0.18 0.74 -0.75 4.76 5.07 2w5fB1 ASN 50 HB2 0.11 0.14 -0.09 -0.04 2.88 2.99 2w5fB1 ASN 50 HB3 0.09 -0.08 0.00 -0.04 2.79 2.77 2w5fB1 ASN 50 HD21 0.10 -0.12 -0.01 -0.04 7.03 6.96 2w5fB1 ASN 50 HD22 0.10 0.32 -0.08 -0.04 7.74 8.04 2w5fB1 LEU 51 H 0.21 0.70 0.16 -0.55 8.37 8.90 2w5fB1 LEU 51 HA 0.28 0.04 0.69 -0.75 4.35 4.61 2w5fB1 LEU 51 HB2 0.37 -0.04 -0.32 -0.04 1.64 1.61 2w5fB1 LEU 51 HB3 0.18 -0.16 -0.08 -0.04 1.64 1.54 2w5fB1 LEU 51 HG 0.07 0.08 -0.15 -0.04 1.64 1.60 2w5fB1 LEU 51 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.71 2w5fB1 LEU 51 HD23 0.10 0.01 -0.18 -0.04 0.89 0.78 2w5fB1 GLY 52 H 0.09 0.11 -0.04 -0.55 8.43 8.04 2w5fB1 GLY 52 HA2 0.04 -0.04 0.38 -0.51 4.01 3.87 2w5fB1 GLY 52 HA3 0.05 0.13 0.78 -0.51 4.01 4.46 2w5fB1 VAL 53 H 0.03 0.10 0.11 -0.55 8.24 7.92 2w5fB1 VAL 53 HA 0.06 0.12 0.18 -0.75 4.13 3.73 2w5fB1 VAL 53 HB 0.01 -0.06 0.11 -0.04 2.12 2.15 2w5fB1 VAL 53 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.88 2w5fB1 VAL 53 HG23 0.01 0.02 0.02 -0.04 0.95 0.95 2w5fB1 ASP 54 H 0.03 -0.08 -0.24 -0.55 8.40 7.56 2w5fB1 ASP 54 HA 0.04 0.30 0.91 -0.75 4.63 5.12 2w5fB1 ASP 54 HB2 0.01 -0.05 0.02 -0.04 2.71 2.64 2w5fB1 ASP 54 HB3 0.00 0.05 0.11 -0.04 2.70 2.82 2w5fB1 THR 55 H 0.06 0.07 -0.28 -0.55 8.28 7.59 2w5fB1 THR 55 HA 0.06 0.18 0.45 -0.75 4.39 4.32 2w5fB1 THR 55 HB 0.09 -0.01 -0.05 -0.04 4.32 4.30 2w5fB1 THR 55 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 2w5fB1 TYR 56 H 0.13 0.64 0.25 -0.55 8.29 8.76 2w5fB1 TYR 56 HA 0.04 0.12 0.89 -0.75 4.56 4.87 2w5fB1 TYR 56 HB2 0.01 0.09 -0.13 -0.04 3.06 2.99 2w5fB1 TYR 56 HB3 -0.00 -0.08 0.01 -0.04 2.98 2.86 2w5fB1 TYR 56 HD2 0.01 -0.04 -0.10 -0.04 7.15 6.98 2w5fB1 TYR 56 HE2 0.02 -0.03 -0.07 -0.04 6.85 6.73 2w5fB1 LEU 57 H -0.25 0.18 0.16 -0.55 8.37 7.91 2w5fB1 LEU 57 HA -0.23 0.42 1.03 -0.75 4.35 4.82 2w5fB1 LEU 57 HB2 0.04 -0.08 0.08 -0.04 1.64 1.64 2w5fB1 LEU 57 HB3 -0.14 0.00 -0.08 -0.04 1.64 1.38 2w5fB1 LEU 57 HG -0.05 0.09 -0.15 -0.04 1.64 1.49 2w5fB1 LEU 57 HD13 0.05 -0.01 -0.28 -0.04 0.93 0.65 2w5fB1 LEU 57 HD23 0.20 -0.04 -0.33 -0.04 0.89 0.69 2w5fB1 THR 58 H -0.28 0.52 0.25 -0.55 8.28 8.22 2w5fB1 THR 58 HA -0.06 0.17 0.53 -0.75 4.39 4.28 2w5fB1 THR 58 HB -0.06 -0.03 -0.19 -0.04 4.32 4.00 2w5fB1 THR 58 HG23 0.08 0.04 0.03 -0.04 1.22 1.33 2w5fB1 ALA 59 H -0.24 0.19 0.09 -0.55 8.40 7.89 2w5fB1 ALA 59 HA -0.43 0.20 0.92 -0.75 4.34 4.28 2w5fB1 ALA 59 HB3 -0.34 0.02 0.01 -0.04 1.41 1.06 2w5fB1 VAL 60 H -0.16 0.66 0.33 -0.55 8.24 8.53 2w5fB1 VAL 60 HA -0.03 0.16 0.97 -0.75 4.13 4.47 2w5fB1 VAL 60 HB -0.02 0.08 -0.00 -0.04 2.12 2.14 2w5fB1 VAL 60 HG13 -0.03 0.01 -0.28 -0.04 0.97 0.63 2w5fB1 VAL 60 HG23 -0.06 -0.03 -0.02 -0.04 0.95 0.80 2w5fB1 GLU 61 H -0.01 0.17 0.15 -0.55 8.60 8.37 2w5fB1 GLU 61 HA -0.02 0.01 0.45 -0.75 4.29 3.98 2w5fB1 GLU 61 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 2w5fB1 GLU 61 HB3 -0.01 0.03 0.05 -0.04 1.99 2.03 2w5fB1 GLU 61 HG2 0.00 0.01 0.10 -0.04 2.34 2.41 2w5fB1 GLU 61 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 2w5fB1 ASN 62 H -0.02 0.11 -0.18 -0.55 8.53 7.90 2w5fB1 ASN 62 HA -0.01 0.24 0.15 -0.75 4.76 4.39 2w5fB1 ASN 62 HB2 0.01 0.14 -0.13 -0.04 2.88 2.86 2w5fB1 ASN 62 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 2w5fB1 ASN 62 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2w5fB1 ASN 62 HD22 -0.01 0.16 0.05 -0.04 7.74 7.91 2w5fB1 GLU 63 H 0.02 0.27 -0.71 -0.55 8.60 7.63 2w5fB1 GLU 63 HA 0.12 0.14 0.56 -0.75 4.29 4.36 2w5fB1 GLU 63 HB2 0.03 0.01 -0.06 -0.04 2.09 2.03 2w5fB1 GLU 63 HB3 0.07 -0.07 0.04 -0.04 1.99 1.99 2w5fB1 GLU 63 HG2 0.02 0.18 -0.08 -0.04 2.34 2.42 2w5fB1 GLU 63 HG3 0.02 -0.06 -0.06 -0.04 2.34 2.20 2w5fB1 GLY 64 H 0.01 0.54 -0.26 -0.55 8.43 8.18 2w5fB1 GLY 64 HA2 0.19 0.04 0.37 -0.51 4.01 4.10 2w5fB1 GLY 64 HA3 -0.10 0.08 -0.32 -0.51 4.01 3.16 2w5fB1 ASN 65 H -0.71 0.10 -0.09 -0.55 8.53 7.29 2w5fB1 ASN 65 HA -1.99 0.06 0.36 -0.75 4.76 2.45 2w5fB1 ASN 65 HB2 -1.32 0.01 -0.07 -0.04 2.88 1.46 2w5fB1 ASN 65 HB3 -0.66 0.01 -0.05 -0.04 2.79 2.05 2w5fB1 ASN 65 HD21 -1.28 0.02 -0.11 -0.04 7.03 5.62 2w5fB1 ASN 65 HD22 -0.84 -0.00 -0.14 -0.04 7.74 6.72 2w5fB1 ASN 66 H -0.57 0.14 0.10 -0.55 8.53 7.66 2w5fB1 ASN 66 HA -0.19 0.03 0.29 -0.75 4.76 4.14 2w5fB1 ASN 66 HB2 -0.24 0.12 -0.09 -0.04 2.88 2.63 2w5fB1 ASN 66 HB3 -0.16 0.03 0.15 -0.04 2.79 2.77 2w5fB1 ASN 66 HD21 -0.37 0.01 -0.11 -0.04 7.03 6.52 2w5fB1 ASN 66 HD22 -0.33 0.04 -0.24 -0.04 7.74 7.17 2w5fB1 GLY 67 H -0.15 0.23 -0.36 -0.55 8.43 7.60 2w5fB1 GLY 67 HA2 -0.02 0.25 0.22 -0.51 4.01 3.95 2w5fB1 GLY 67 HA3 -0.05 0.01 0.41 -0.51 4.01 3.87 2w5fB1 THR 68 H -0.17 0.30 -0.71 -0.55 8.28 7.15 2w5fB1 THR 68 HA -0.07 0.16 0.70 -0.75 4.39 4.42 2w5fB1 THR 68 HB -0.09 -0.13 0.13 -0.04 4.32 4.18 2w5fB1 THR 68 HG23 -0.12 0.02 -0.13 -0.04 1.22 0.95 2w5fB1 ARG 69 H -0.05 0.14 0.10 -0.55 8.46 8.09 2w5fB1 ARG 69 HA -0.04 0.12 0.57 -0.75 4.34 4.23 2w5fB1 ARG 69 HB2 -0.02 -0.07 0.09 -0.04 1.90 1.86 2w5fB1 ARG 69 HB3 -0.01 0.03 -0.06 -0.04 1.80 1.72 2w5fB1 ARG 69 HG2 -0.04 0.05 -0.22 -0.04 1.67 1.42 2w5fB1 ARG 69 HG3 -0.04 -0.13 -0.60 -0.04 1.67 0.86 2w5fB1 ARG 69 HD2 -0.00 -0.10 -0.03 -0.04 3.22 3.04 2w5fB1 ARG 69 HD3 0.01 0.18 -0.07 -0.04 3.22 3.30 2w5fB1 GLY 70 H -0.08 0.50 0.25 -0.55 8.43 8.55 2w5fB1 GLY 70 HA2 -0.14 0.18 0.88 -0.51 4.01 4.42 2w5fB1 GLY 70 HA3 -0.06 0.00 0.22 -0.51 4.01 3.66 2w5fB1 MET 71 H -0.74 0.67 0.29 -0.55 8.47 8.14 2w5fB1 MET 71 HA -0.73 0.16 0.89 -0.75 4.52 4.09 2w5fB1 MET 71 HB2 -2.42 -0.02 -0.05 -0.04 2.15 -0.37 2w5fB1 MET 71 HB3 -2.37 -0.05 0.11 -0.04 2.03 -0.33 2w5fB1 MET 71 HG2 -0.85 -0.05 -0.14 -0.04 2.63 1.55 2w5fB1 MET 71 HG3 -0.59 0.03 -0.34 -0.04 2.56 1.62 2w5fB1 MET 71 HE3 -1.31 0.01 -0.06 -0.04 2.10 0.70 2w5fB1 MET 72 H -0.33 0.74 0.34 -0.55 8.47 8.67 2w5fB1 MET 72 HA -0.14 0.19 1.02 -0.75 4.52 4.83 2w5fB1 MET 72 HB2 -0.13 0.21 0.23 -0.04 2.15 2.41 2w5fB1 MET 72 HB3 -0.09 -0.06 -0.06 -0.04 2.03 1.77 2w5fB1 MET 72 HG2 -0.05 0.05 -0.00 -0.04 2.63 2.58 2w5fB1 MET 72 HG3 -0.06 -0.02 -0.05 -0.04 2.56 2.38 2w5fB1 MET 72 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.96 2w5fB1 VAL 73 H -0.25 0.81 0.36 -0.55 8.24 8.61 2w5fB1 VAL 73 HA -0.18 0.26 0.94 -0.75 4.13 4.40 2w5fB1 VAL 73 HB -1.24 -0.08 0.15 -0.04 2.12 0.91 2w5fB1 VAL 73 HG13 -0.26 -0.01 -0.17 -0.04 0.97 0.48 2w5fB1 VAL 73 HG23 -0.10 0.01 -0.28 -0.04 0.95 0.54 2w5fB1 ILE 74 H -0.02 0.75 0.31 -0.55 8.25 8.74 2w5fB1 ILE 74 HA -0.05 0.14 0.99 -0.75 4.18 4.51 2w5fB1 ILE 74 HB 0.02 -0.10 0.17 -0.04 1.89 1.94 2w5fB1 ILE 74 HG12 0.24 0.12 -0.03 -0.04 1.49 1.78 2w5fB1 ILE 74 HG13 0.14 0.02 -0.24 -0.04 1.21 1.09 2w5fB1 ILE 74 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.74 2w5fB1 ILE 74 HD13 0.10 -0.00 -0.06 -0.04 0.88 0.88 2w5fB1 ASN 75 H 0.01 0.14 0.16 -0.55 8.53 8.29 2w5fB1 ASN 75 HA 0.00 0.05 0.30 -0.75 4.76 4.35 2w5fB1 ASN 75 HB2 0.03 -0.07 -0.12 -0.04 2.88 2.68 2w5fB1 ASN 75 HB3 0.05 0.20 0.29 -0.04 2.79 3.30 2w5fB1 ASN 75 HD21 -0.01 -0.12 0.03 -0.04 7.03 6.89 2w5fB1 ASN 75 HD22 0.02 0.71 0.15 -0.04 7.74 8.57 2w5fB1 ARG 76 H -0.01 0.08 -0.36 -0.55 8.46 7.62 2w5fB1 ARG 76 HA 0.02 -0.01 0.66 -0.75 4.34 4.25 2w5fB1 ARG 76 HB2 0.01 0.18 -0.06 -0.04 1.90 1.99 2w5fB1 ARG 76 HB3 0.02 0.05 -0.01 -0.04 1.80 1.82 2w5fB1 ARG 76 HG2 0.01 -0.04 -0.20 -0.04 1.67 1.40 2w5fB1 ARG 76 HG3 -0.05 -0.09 -0.28 -0.04 1.67 1.22 2w5fB1 ARG 76 HD2 -0.10 -0.08 -0.14 -0.04 3.22 2.85 2w5fB1 ARG 76 HD3 0.04 0.29 -0.19 -0.04 3.22 3.33 2w5fB1 SER 77 H 0.01 0.02 0.18 -0.55 8.46 8.13 2w5fB1 SER 77 HA -0.01 0.21 0.75 -0.75 4.49 4.70 2w5fB1 SER 77 HB2 -0.00 -0.08 0.02 -0.04 3.95 3.85 2w5fB1 SER 77 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.89 2w5fB1 SER 78 H 0.00 0.12 0.17 -0.55 8.46 8.20 2w5fB1 SER 78 HA -0.01 0.19 0.52 -0.75 4.49 4.43 2w5fB1 SER 78 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.97 2w5fB1 SER 78 HB3 -0.01 0.15 -0.06 -0.04 3.93 3.97 2w5fB1 ALA 79 H -0.02 0.13 0.08 -0.55 8.40 8.05 2w5fB1 ALA 79 HA -0.03 0.45 0.48 -0.75 4.34 4.48 2w5fB1 ALA 79 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 2w5fB1 SER 80 H -0.01 -0.07 -0.30 -0.55 8.46 7.54 2w5fB1 SER 80 HA -0.00 0.13 0.40 -0.75 4.49 4.27 2w5fB1 SER 80 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.89 2w5fB1 SER 80 HB3 -0.01 -0.02 0.00 -0.04 3.93 3.86 2w5fB1 ASP 81 H 0.02 0.15 -0.30 -0.55 8.40 7.73 2w5fB1 ASP 81 HA 0.06 0.05 0.42 -0.75 4.63 4.41 2w5fB1 ASP 81 HB2 0.03 0.15 0.20 -0.04 2.71 3.05 2w5fB1 ASP 81 HB3 0.04 0.11 0.13 -0.04 2.70 2.95 2w5fB1 GLY 82 H 0.12 0.46 0.30 -0.55 8.43 8.75 2w5fB1 GLY 82 HA2 0.16 0.01 0.35 -0.51 4.01 4.02 2w5fB1 GLY 82 HA3 0.22 0.28 0.67 -0.51 4.01 4.67 2w5fB1 ALA 83 H 0.26 0.53 0.38 -0.55 8.40 9.03 2w5fB1 ALA 83 HA 0.29 0.29 1.06 -0.75 4.34 5.22 2w5fB1 ALA 83 HB3 0.29 -0.00 -0.02 -0.04 1.41 1.63 2w5fB1 TYR 84 H 0.17 0.53 0.28 -0.55 8.29 8.72 2w5fB1 TYR 84 HA 0.12 0.22 0.80 -0.75 4.56 4.95 2w5fB1 TYR 84 HB2 -0.04 0.03 0.03 -0.04 3.06 3.03 2w5fB1 TYR 84 HB3 0.06 -0.03 -0.12 -0.04 2.98 2.85 2w5fB1 TYR 84 HD2 -0.00 -0.04 -0.33 -0.04 7.15 6.73 2w5fB1 TYR 84 HE2 0.02 0.11 -0.12 -0.04 6.85 6.81 2w5fB1 SER 85 H -0.35 0.62 0.30 -0.55 8.46 8.48 2w5fB1 SER 85 HA -0.51 0.21 0.72 -0.75 4.49 4.16 2w5fB1 SER 85 HB2 -2.65 0.01 -0.21 -0.04 3.95 1.06 2w5fB1 SER 85 HB3 -1.51 -0.10 0.01 -0.04 3.93 2.30 2w5fB1 GLU 86 H -0.07 0.22 0.16 -0.55 8.60 8.36 2w5fB1 GLU 86 HA 0.01 0.08 0.68 -0.75 4.29 4.31 2w5fB1 GLU 86 HB2 -0.01 -0.01 0.20 -0.04 2.09 2.23 2w5fB1 GLU 86 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 2w5fB1 GLU 86 HG2 0.08 0.04 -0.03 -0.04 2.34 2.39 2w5fB1 GLU 86 HG3 0.24 -0.03 0.00 -0.04 2.34 2.52 2w5fB1 LYS 87 H 0.03 0.75 0.38 -0.55 8.42 9.03 2w5fB1 LYS 87 HA 0.14 0.21 0.88 -0.75 4.32 4.79 2w5fB1 LYS 87 HB2 0.10 0.07 0.04 -0.04 1.87 2.04 2w5fB1 LYS 87 HB3 0.21 -0.04 0.12 -0.04 1.79 2.04 2w5fB1 LYS 87 HG2 -0.03 0.09 -0.32 -0.04 1.46 1.15 2w5fB1 LYS 87 HG3 0.11 -0.01 -0.09 -0.04 1.46 1.42 2w5fB1 LYS 87 HD2 0.25 -0.02 -0.06 -0.04 1.69 1.82 2w5fB1 LYS 87 HD3 0.10 0.12 -0.25 -0.04 1.68 1.61 2w5fB1 LYS 87 HE2 -0.07 -0.03 -0.13 -0.04 2.99 2.72 2w5fB1 LYS 87 HE3 0.17 -0.04 -0.10 -0.04 2.99 2.98 2w5fB1 GLY 88 H -0.02 0.13 -0.05 -0.55 8.43 7.94 2w5fB1 GLY 88 HA2 0.02 0.11 0.46 -0.51 4.01 4.09 2w5fB1 GLY 88 HA3 -0.02 -0.05 0.45 -0.51 4.01 3.88 2w5fB1 PHE 89 H -0.17 0.07 -0.46 -0.55 8.34 7.23 2w5fB1 PHE 89 HA -0.32 0.02 0.29 -0.75 4.62 3.86 2w5fB1 PHE 89 HB2 -0.56 -0.01 -0.04 -0.04 3.15 2.50 2w5fB1 PHE 89 HB3 -1.15 0.09 -0.12 -0.04 3.06 1.84 2w5fB1 PHE 89 HD2 -0.54 0.03 -0.25 -0.04 7.28 6.49 2w5fB1 PHE 89 HE2 -1.19 0.05 -0.01 -0.04 7.38 6.18 2w5fB1 PHE 89 HZ -0.44 -0.00 -0.11 -0.04 7.32 6.73 2w5fB1 TYR 90 H -0.15 0.41 -0.21 -0.55 8.29 7.78 2w5fB1 TYR 90 HA 0.01 0.20 0.86 -0.75 4.56 4.88 2w5fB1 TYR 90 HB2 -0.03 -0.03 -0.06 -0.04 3.06 2.90 2w5fB1 TYR 90 HB3 0.01 0.10 0.04 -0.04 2.98 3.09 2w5fB1 TYR 90 HD2 0.05 0.04 -0.05 -0.04 7.15 7.15 2w5fB1 TYR 90 HE2 0.17 0.03 -0.05 -0.04 6.85 6.96 2w5fB1 LEU 91 H 0.02 0.22 0.04 -0.55 8.37 8.11 2w5fB1 LEU 91 HA -0.16 0.18 0.88 -0.75 4.35 4.49 2w5fB1 LEU 91 HB2 -0.01 -0.12 -0.04 -0.04 1.64 1.43 2w5fB1 LEU 91 HB3 -0.26 0.04 -0.10 -0.04 1.64 1.28 2w5fB1 LEU 91 HG -0.02 0.05 -0.11 -0.04 1.64 1.51 2w5fB1 LEU 91 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 2w5fB1 LEU 91 HD23 -0.77 0.05 -0.25 -0.04 0.89 -0.13 2w5fB1 ASP 92 H 0.35 0.19 0.14 -0.55 8.40 8.53 2w5fB1 ASP 92 HA 0.08 0.14 0.80 -0.75 4.63 4.90 2w5fB1 ASP 92 HB2 0.16 -0.02 0.05 -0.04 2.71 2.86 2w5fB1 ASP 92 HB3 0.07 0.12 0.03 -0.04 2.70 2.88 2w5fB1 GLY 93 H 0.04 0.20 0.22 -0.55 8.43 8.34 2w5fB1 GLY 93 HA2 -0.01 -0.06 0.45 -0.51 4.01 3.88 2w5fB1 GLY 93 HA3 -0.04 0.12 0.34 -0.51 4.01 3.92 2w5fB1 GLY 94 H -0.08 0.68 -0.11 -0.55 8.43 8.38 2w5fB1 GLY 94 HA2 -0.08 -0.00 0.25 -0.51 4.01 3.67 2w5fB1 GLY 94 HA3 -0.05 0.00 0.38 -0.51 4.01 3.84 2w5fB1 VAL 95 H -0.02 0.28 -0.40 -0.55 8.24 7.55 2w5fB1 VAL 95 HA -0.16 0.12 0.86 -0.75 4.13 4.20 2w5fB1 VAL 95 HB -0.20 0.06 0.03 -0.04 2.12 1.97 2w5fB1 VAL 95 HG13 -0.57 0.02 -0.11 -0.04 0.97 0.26 2w5fB1 VAL 95 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.75 2w5fB1 GLU 96 H -0.21 0.14 0.13 -0.55 8.60 8.12 2w5fB1 GLU 96 HA -0.10 0.13 0.67 -0.75 4.29 4.24 2w5fB1 GLU 96 HB2 -0.09 -0.01 0.03 -0.04 2.09 1.98 2w5fB1 GLU 96 HB3 -0.10 -0.03 0.13 -0.04 1.99 1.95 2w5fB1 GLU 96 HG2 -0.00 0.09 -0.29 -0.04 2.34 2.09 2w5fB1 GLU 96 HG3 -0.00 -0.07 -0.22 -0.04 2.34 2.00 2w5fB1 TYR 97 H 0.15 0.56 0.38 -0.55 8.29 8.82 2w5fB1 TYR 97 HA -0.06 0.34 1.07 -0.75 4.56 5.16 2w5fB1 TYR 97 HB2 -0.28 -0.03 0.07 -0.04 3.06 2.77 2w5fB1 TYR 97 HB3 -0.43 -0.00 -0.00 -0.04 2.98 2.50 2w5fB1 TYR 97 HD2 0.00 0.03 -0.16 -0.04 7.15 6.97 2w5fB1 TYR 97 HE2 0.04 0.14 -0.01 -0.04 6.85 6.98 2w5fB1 LYS 98 H 0.04 0.76 0.37 -0.55 8.42 9.03 2w5fB1 LYS 98 HA 0.15 0.17 0.99 -0.75 4.32 4.87 2w5fB1 LYS 98 HB2 0.06 -0.03 -0.00 -0.04 1.87 1.85 2w5fB1 LYS 98 HB3 0.03 -0.01 0.11 -0.04 1.79 1.88 2w5fB1 LYS 98 HG2 0.05 -0.01 -0.32 -0.04 1.46 1.14 2w5fB1 LYS 98 HG3 0.08 0.04 -0.18 -0.04 1.46 1.36 2w5fB1 LYS 98 HD2 0.04 -0.04 -0.12 -0.04 1.69 1.54 2w5fB1 LYS 98 HD3 0.03 0.01 -0.09 -0.04 1.68 1.60 2w5fB1 LYS 98 HE2 0.03 0.00 -0.09 -0.04 2.99 2.89 2w5fB1 LYS 98 HE3 0.03 0.01 -0.13 -0.04 2.99 2.85 2w5fB1 TYR 99 H 0.35 0.78 0.35 -0.55 8.29 9.22 2w5fB1 TYR 99 HA 0.10 0.21 0.96 -0.75 4.56 5.07 2w5fB1 TYR 99 HB2 0.09 -0.02 0.10 -0.04 3.06 3.19 2w5fB1 TYR 99 HB3 0.11 -0.01 -0.02 -0.04 2.98 3.01 2w5fB1 TYR 99 HD2 0.15 0.07 -0.08 -0.04 7.15 7.26 2w5fB1 TYR 99 HE2 0.21 0.04 -0.06 -0.04 6.85 7.00 2w5fB1 SER 100 H 0.15 0.54 0.37 -0.55 8.46 8.98 2w5fB1 SER 100 HA 0.05 0.27 1.05 -0.75 4.49 5.11 2w5fB1 SER 100 HB2 0.04 -0.02 -0.14 -0.04 3.95 3.79 2w5fB1 SER 100 HB3 0.05 0.02 0.05 -0.04 3.93 4.01 2w5fB1 VAL 101 H -0.02 0.65 0.38 -0.55 8.24 8.71 2w5fB1 VAL 101 HA 0.19 0.25 0.81 -0.75 4.13 4.61 2w5fB1 VAL 101 HB 0.02 -0.04 0.02 -0.04 2.12 2.08 2w5fB1 VAL 101 HG13 0.14 0.02 -0.11 -0.04 0.97 0.99 2w5fB1 VAL 101 HG23 0.15 -0.03 -0.23 -0.04 0.95 0.80 2w5fB1 PHE 102 H 0.42 0.57 0.23 -0.55 8.34 9.01 2w5fB1 PHE 102 HA 0.12 0.26 1.01 -0.75 4.62 5.24 2w5fB1 PHE 102 HB2 0.02 0.03 0.04 -0.04 3.15 3.20 2w5fB1 PHE 102 HB3 0.29 -0.04 -0.11 -0.04 3.06 3.16 2w5fB1 PHE 102 HD2 0.07 0.06 -0.21 -0.04 7.28 7.17 2w5fB1 PHE 102 HE2 -0.00 0.02 -0.11 -0.04 7.38 7.25 2w5fB1 PHE 102 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 2w5fB1 VAL 103 H 0.10 0.75 0.38 -0.55 8.24 8.93 2w5fB1 VAL 103 HA 0.17 0.29 1.11 -0.75 4.13 4.95 2w5fB1 VAL 103 HB -0.88 0.00 0.04 -0.04 2.12 1.25 2w5fB1 VAL 103 HG13 -0.18 -0.02 -0.25 -0.04 0.97 0.49 2w5fB1 VAL 103 HG23 -0.83 0.02 -0.08 -0.04 0.95 0.02 2w5fB1 LYS 104 H -0.28 0.62 0.37 -0.55 8.42 8.57 2w5fB1 LYS 104 HA -0.46 0.22 0.58 -0.75 4.32 3.91 2w5fB1 LYS 104 HB2 -2.07 0.01 -0.26 -0.04 1.87 -0.49 2w5fB1 LYS 104 HB3 -1.50 -0.00 -0.09 -0.04 1.79 0.16 2w5fB1 LYS 104 HG2 -0.50 -0.04 -0.31 -0.04 1.46 0.56 2w5fB1 LYS 104 HG3 -0.60 -0.04 -0.21 -0.04 1.46 0.58 2w5fB1 LYS 104 HD2 -1.10 -0.05 -0.30 -0.04 1.69 0.20 2w5fB1 LYS 104 HD3 -1.36 0.05 -0.21 -0.04 1.68 0.12 2w5fB1 LYS 104 HE2 -0.26 -0.04 -0.15 -0.04 2.99 2.50 2w5fB1 LYS 104 HE3 -0.12 0.03 -0.12 -0.04 2.99 2.74 2w5fB1 HIS 105 H -0.29 0.26 0.18 -0.55 8.41 8.01 2w5fB1 HIS 105 HA 0.03 0.18 0.65 -0.75 4.63 4.74 2w5fB1 HIS 105 HB2 0.12 0.10 0.18 -0.04 3.26 3.62 2w5fB1 HIS 105 HB3 0.32 0.05 -0.06 -0.04 3.20 3.46 2w5fB1 HIS 105 HD2 0.21 0.01 -0.16 -0.04 6.97 6.99 2w5fB1 HIS 105 HE1 0.01 0.23 -0.30 -0.04 7.75 7.64 2w5fB1 ASN 106 H 0.10 0.22 0.03 -0.55 8.53 8.34 2w5fB1 ASN 106 HA -0.11 0.19 0.87 -0.75 4.76 4.95 2w5fB1 ASN 106 HB2 -0.00 -0.01 0.11 -0.04 2.88 2.93 2w5fB1 ASN 106 HB3 -0.02 0.04 0.21 -0.04 2.79 2.98 2w5fB1 ASN 106 HD21 -0.11 0.02 -0.04 -0.04 7.03 6.86 2w5fB1 ASN 106 HD22 -0.09 0.02 0.09 -0.04 7.74 7.71 2w5fB1 GLY 107 H 0.62 0.01 -0.08 -0.55 8.43 8.44 2w5fB1 GLY 107 HA2 0.09 0.10 0.69 -0.51 4.01 4.38 2w5fB1 GLY 107 HA3 0.16 0.04 0.33 -0.51 4.01 4.03 2w5fB1 THR 108 H 0.06 0.15 0.16 -0.55 8.28 8.10 2w5fB1 THR 108 HA 0.06 0.21 0.82 -0.75 4.39 4.72 2w5fB1 THR 108 HB 0.03 -0.04 0.09 -0.04 4.32 4.36 2w5fB1 THR 108 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 2w5fB1 GLY 109 H 0.05 0.08 0.08 -0.55 8.43 8.10 2w5fB1 GLY 109 HA2 0.04 -0.01 0.38 -0.51 4.01 3.90 2w5fB1 GLY 109 HA3 0.03 0.15 0.58 -0.51 4.01 4.27 2w5fB1 THR 110 H 0.04 0.08 0.12 -0.55 8.28 7.97 2w5fB1 THR 110 HA 0.16 0.21 0.39 -0.75 4.39 4.40 2w5fB1 THR 110 HB 0.06 -0.01 -0.23 -0.04 4.32 4.10 2w5fB1 THR 110 HG23 0.03 -0.01 0.00 -0.04 1.22 1.21 2w5fB1 GLU 111 H 0.12 0.75 0.33 -0.55 8.60 9.25 2w5fB1 GLU 111 HA -0.14 0.15 0.85 -0.75 4.29 4.39 2w5fB1 GLU 111 HB2 -0.25 0.05 0.05 -0.04 2.09 1.90 2w5fB1 GLU 111 HB3 -0.43 -0.03 -0.08 -0.04 1.99 1.42 2w5fB1 GLU 111 HG2 -0.63 0.13 -0.32 -0.04 2.34 1.47 2w5fB1 GLU 111 HG3 -1.11 -0.05 -0.09 -0.04 2.34 1.06 2w5fB1 THR 112 H -0.13 0.15 0.10 -0.55 8.28 7.85 2w5fB1 THR 112 HA 0.03 0.26 0.92 -0.75 4.39 4.84 2w5fB1 THR 112 HB -0.08 -0.10 0.19 -0.04 4.32 4.29 2w5fB1 THR 112 HG23 -0.02 0.02 -0.19 -0.04 1.22 0.99 2w5fB1 PHE 113 H 0.24 0.68 0.32 -0.55 8.34 9.02 2w5fB1 PHE 113 HA -0.18 0.23 0.94 -0.75 4.62 4.86 2w5fB1 PHE 113 HB2 -0.12 0.04 0.09 -0.04 3.15 3.12 2w5fB1 PHE 113 HB3 -0.18 0.01 -0.02 -0.04 3.06 2.83 2w5fB1 PHE 113 HD2 -0.32 0.05 -0.12 -0.04 7.28 6.85 2w5fB1 PHE 113 HE2 -0.69 -0.00 -0.16 -0.04 7.38 6.49 2w5fB1 PHE 113 HZ -0.05 0.03 -0.21 -0.04 7.32 7.05 2w5fB1 LYS 114 H -0.06 0.75 0.36 -0.55 8.42 8.92 2w5fB1 LYS 114 HA -0.01 0.31 0.96 -0.75 4.32 4.82 2w5fB1 LYS 114 HB2 -0.06 -0.03 -0.03 -0.04 1.87 1.71 2w5fB1 LYS 114 HB3 -0.04 -0.02 -0.08 -0.04 1.79 1.61 2w5fB1 LYS 114 HG2 -0.04 0.00 -0.04 -0.04 1.46 1.35 2w5fB1 LYS 114 HG3 -0.05 0.03 -0.51 -0.04 1.46 0.89 2w5fB1 LYS 114 HD2 -0.07 0.01 -0.29 -0.04 1.69 1.30 2w5fB1 LYS 114 HD3 -0.05 -0.02 -0.15 -0.04 1.68 1.41 2w5fB1 LYS 114 HE2 -0.05 -0.00 -0.15 -0.04 2.99 2.74 2w5fB1 LYS 114 HE3 -0.05 -0.02 -0.12 -0.04 2.99 2.75 2w5fB1 LEU 115 H -0.02 0.54 0.26 -0.55 8.37 8.60 2w5fB1 LEU 115 HA 0.00 0.32 1.00 -0.75 4.35 4.92 2w5fB1 LEU 115 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 2w5fB1 LEU 115 HB3 -0.05 -0.07 -0.05 -0.04 1.64 1.43 2w5fB1 LEU 115 HG 0.06 0.00 -0.07 -0.04 1.64 1.58 2w5fB1 LEU 115 HD13 0.02 0.02 -0.09 -0.04 0.93 0.84 2w5fB1 LEU 115 HD23 0.06 -0.01 -0.27 -0.04 0.89 0.63 2w5fB1 SER 116 H -0.02 0.66 0.34 -0.55 8.46 8.89 2w5fB1 SER 116 HA -0.13 0.18 1.19 -0.75 4.49 4.97 2w5fB1 SER 116 HB2 -0.04 -0.05 -0.04 -0.04 3.95 3.78 2w5fB1 SER 116 HB3 -0.08 0.01 -0.17 -0.04 3.93 3.64 2w5fB1 VAL 117 H -0.25 0.70 0.33 -0.55 8.24 8.48 2w5fB1 VAL 117 HA -0.11 0.37 1.08 -0.75 4.13 4.72 2w5fB1 VAL 117 HB -0.57 -0.02 0.08 -0.04 2.12 1.57 2w5fB1 VAL 117 HG13 0.16 -0.02 -0.18 -0.04 0.97 0.90 2w5fB1 VAL 117 HG23 -0.59 -0.01 -0.17 -0.04 0.95 0.13 2w5fB1 SER 118 H -0.01 0.53 0.33 -0.55 8.46 8.76 2w5fB1 SER 118 HA -0.10 0.31 1.10 -0.75 4.49 5.05 2w5fB1 SER 118 HB2 -0.12 0.02 0.11 -0.04 3.95 3.92 2w5fB1 SER 118 HB3 -0.10 -0.08 0.07 -0.04 3.93 3.77 2w5fB1 TYR 119 H -0.35 0.61 0.42 -0.55 8.29 8.42 2w5fB1 TYR 119 HA 0.02 0.22 0.43 -0.75 4.56 4.48 2w5fB1 TYR 119 HB2 0.05 0.06 0.02 -0.04 3.06 3.16 2w5fB1 TYR 119 HB3 0.08 0.02 -0.20 -0.04 2.98 2.84 2w5fB1 TYR 119 HD2 0.09 0.02 -0.54 -0.04 7.15 6.69 2w5fB1 TYR 119 HE2 0.12 0.00 -0.14 -0.04 6.85 6.80 2w5fB1 LEU 120 H 0.16 0.68 0.24 -0.55 8.37 8.90 2w5fB1 LEU 120 HA 0.02 0.19 0.84 -0.75 4.35 4.64 2w5fB1 LEU 120 HB2 0.02 0.01 -0.07 -0.04 1.64 1.55 2w5fB1 LEU 120 HB3 0.06 -0.04 -0.02 -0.04 1.64 1.59 2w5fB1 LEU 120 HG 0.05 0.05 -0.52 -0.04 1.64 1.17 2w5fB1 LEU 120 HD13 0.00 0.02 -0.33 -0.04 0.93 0.58 2w5fB1 LEU 120 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 2w5fB1 ASP 121 H 0.11 0.83 0.17 -0.55 8.40 8.95 2w5fB1 ASP 121 HA 0.17 0.11 0.56 -0.75 4.63 4.71 2w5fB1 ASP 121 HB2 0.22 0.13 0.08 -0.04 2.71 3.10 2w5fB1 ASP 121 HB3 0.09 -0.17 0.20 -0.04 2.70 2.78 2w5fB1 SER 122 H 0.06 0.87 0.28 -0.55 8.46 9.12 2w5fB1 SER 122 HA 0.03 0.05 0.25 -0.75 4.49 4.07 2w5fB1 SER 122 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 2w5fB1 SER 122 HB3 0.03 0.04 0.11 -0.04 3.93 4.07 2w5fB1 GLU 123 H 0.04 -0.03 -0.24 -0.55 8.60 7.83 2w5fB1 GLU 123 HA 0.02 0.18 0.61 -0.75 4.29 4.35 2w5fB1 GLU 123 HB2 0.03 -0.11 0.12 -0.04 2.09 2.08 2w5fB1 GLU 123 HB3 0.02 0.07 -0.02 -0.04 1.99 2.02 2w5fB1 GLU 123 HG2 0.01 0.06 0.02 -0.04 2.34 2.40 2w5fB1 GLU 123 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 2w5fB1 THR 124 H 0.04 -0.01 -0.03 -0.55 8.28 7.73 2w5fB1 THR 124 HA 0.02 0.15 0.36 -0.75 4.39 4.17 2w5fB1 THR 124 HB 0.02 0.07 0.08 -0.04 4.32 4.45 2w5fB1 THR 124 HG23 0.03 -0.01 0.02 -0.04 1.22 1.23 2w5fB1 GLU 125 H 0.03 0.35 -0.37 -0.55 8.60 8.07 2w5fB1 GLU 125 HA 0.02 0.08 0.20 -0.75 4.29 3.83 2w5fB1 GLU 125 HB2 0.01 0.19 0.08 -0.04 2.09 2.33 2w5fB1 GLU 125 HB3 0.01 -0.09 0.17 -0.04 1.99 2.04 2w5fB1 GLU 125 HG2 0.02 0.13 -0.29 -0.04 2.34 2.16 2w5fB1 GLU 125 HG3 0.01 -0.01 -0.12 -0.04 2.34 2.18 2w5fB1 GLU 126 H 0.03 -0.03 -0.25 -0.55 8.60 7.80 2w5fB1 GLU 126 HA -0.01 0.19 0.87 -0.75 4.29 4.59 2w5fB1 GLU 126 HB2 0.01 -0.12 -0.01 -0.04 2.09 1.94 2w5fB1 GLU 126 HB3 -0.02 0.10 -0.01 -0.04 1.99 2.02 2w5fB1 GLU 126 HG2 0.01 0.16 -0.23 -0.04 2.34 2.24 2w5fB1 GLU 126 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.25 2w5fB1 GLU 127 H -0.05 0.17 0.17 -0.55 8.60 8.35 2w5fB1 GLU 127 HA -0.14 0.24 0.99 -0.75 4.29 4.62 2w5fB1 GLU 127 HB2 -0.08 -0.03 0.11 -0.04 2.09 2.06 2w5fB1 GLU 127 HB3 -0.12 0.03 -0.05 -0.04 1.99 1.81 2w5fB1 GLU 127 HG2 -0.05 -0.01 -0.09 -0.04 2.34 2.15 2w5fB1 GLU 127 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.25 2w5fB1 ASN 128 H -0.54 0.61 0.39 -0.55 8.53 8.43 2w5fB1 ASN 128 HA -0.20 0.17 0.81 -0.75 4.76 4.80 2w5fB1 ASN 128 HB2 -0.25 0.00 -0.09 -0.04 2.88 2.50 2w5fB1 ASN 128 HB3 -1.11 -0.05 0.02 -0.04 2.79 1.61 2w5fB1 ASN 128 HD21 -0.01 0.04 0.00 -0.04 7.03 7.02 2w5fB1 ASN 128 HD22 -0.06 0.03 0.09 -0.04 7.74 7.76 2w5fB1 LYS 129 H -0.13 0.29 0.17 -0.55 8.42 8.19 2w5fB1 LYS 129 HA -0.13 0.29 0.92 -0.75 4.32 4.64 2w5fB1 LYS 129 HB2 -0.12 -0.03 -0.14 -0.04 1.87 1.55 2w5fB1 LYS 129 HB3 -0.09 -0.01 0.00 -0.04 1.79 1.66 2w5fB1 LYS 129 HG2 -0.08 0.02 -0.30 -0.04 1.46 1.05 2w5fB1 LYS 129 HG3 -0.09 -0.01 -0.23 -0.04 1.46 1.09 2w5fB1 LYS 129 HD2 -0.08 -0.02 -0.13 -0.04 1.69 1.42 2w5fB1 LYS 129 HD3 -0.06 -0.00 -0.17 -0.04 1.68 1.41 2w5fB1 LYS 129 HE2 -0.05 -0.01 -0.20 -0.04 2.99 2.69 2w5fB1 LYS 129 HE3 -0.06 -0.02 -0.19 -0.04 2.99 2.68 2w5fB1 GLU 130 H -0.13 0.66 0.26 -0.55 8.60 8.85 2w5fB1 GLU 130 HA -0.07 0.11 0.81 -0.75 4.29 4.39 2w5fB1 GLU 130 HB2 -0.15 -0.01 -0.02 -0.04 2.09 1.88 2w5fB1 GLU 130 HB3 -0.10 0.15 -0.11 -0.04 1.99 1.89 2w5fB1 GLU 130 HG2 -0.00 0.03 0.06 -0.04 2.34 2.38 2w5fB1 GLU 130 HG3 0.01 -0.04 -0.33 -0.04 2.34 1.93 2w5fB1 VAL 131 H -0.07 0.14 0.11 -0.55 8.24 7.88 2w5fB1 VAL 131 HA -0.09 0.13 0.77 -0.75 4.13 4.18 2w5fB1 VAL 131 HB -0.04 -0.01 0.10 -0.04 2.12 2.12 2w5fB1 VAL 131 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.73 2w5fB1 VAL 131 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 2w5fB1 ILE 132 H -0.13 0.64 0.40 -0.55 8.25 8.60 2w5fB1 ILE 132 HA -0.08 0.18 0.85 -0.75 4.18 4.38 2w5fB1 ILE 132 HB -0.06 0.04 -0.06 -0.04 1.89 1.77 2w5fB1 ILE 132 HG12 -0.25 -0.04 -0.25 -0.04 1.49 0.90 2w5fB1 ILE 132 HG13 -0.10 0.03 -0.18 -0.04 1.21 0.91 2w5fB1 ILE 132 HG23 -0.65 0.00 -0.15 -0.04 0.93 0.10 2w5fB1 ILE 132 HD13 -0.30 -0.01 -0.21 -0.04 0.88 0.33 2w5fB1 ALA 133 H -0.05 0.32 0.23 -0.55 8.40 8.36 2w5fB1 ALA 133 HA 0.00 0.18 0.69 -0.75 4.34 4.45 2w5fB1 ALA 133 HB3 0.01 0.01 -0.21 -0.04 1.41 1.17 2w5fB1 THR 134 H -0.00 0.31 0.16 -0.55 8.28 8.19 2w5fB1 THR 134 HA 0.00 0.34 0.90 -0.75 4.39 4.87 2w5fB1 THR 134 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 2w5fB1 THR 134 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 2w5fB1 LYS 135 H 0.04 0.64 0.23 -0.55 8.42 8.77 2w5fB1 LYS 135 HA 0.01 0.12 0.89 -0.75 4.32 4.58 2w5fB1 LYS 135 HB2 -0.02 0.00 -0.13 -0.04 1.87 1.68 2w5fB1 LYS 135 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.67 2w5fB1 LYS 135 HG2 -0.07 0.10 -0.09 -0.04 1.46 1.37 2w5fB1 LYS 135 HG3 -0.01 0.09 -0.34 -0.04 1.46 1.16 2w5fB1 LYS 135 HD2 -0.01 -0.10 0.18 -0.04 1.69 1.72 2w5fB1 LYS 135 HD3 -0.02 -0.02 0.12 -0.04 1.68 1.72 2w5fB1 LYS 135 HE2 -0.03 0.03 0.04 -0.04 2.99 2.99 2w5fB1 LYS 135 HE3 -0.01 -0.06 0.09 -0.04 2.99 2.96 2w5fB1 ASP 136 H 0.02 0.15 0.16 -0.55 8.40 8.18 2w5fB1 ASP 136 HA 0.06 0.19 0.85 -0.75 4.63 4.97 2w5fB1 ASP 136 HB2 0.02 0.00 0.14 -0.04 2.71 2.83 2w5fB1 ASP 136 HB3 0.03 -0.02 -0.08 -0.04 2.70 2.59 2w5fB1 VAL 137 H 0.13 0.81 0.35 -0.55 8.24 8.98 2w5fB1 VAL 137 HA 0.04 0.15 0.92 -0.75 4.13 4.49 2w5fB1 VAL 137 HB 0.33 -0.06 0.08 -0.04 2.12 2.43 2w5fB1 VAL 137 HG13 -0.05 0.02 -0.15 -0.04 0.97 0.75 2w5fB1 VAL 137 HG23 -0.17 0.02 -0.27 -0.04 0.95 0.49 2w5fB1 VAL 138 H 0.03 0.17 0.10 -0.55 8.24 8.00 2w5fB1 VAL 138 HA 0.10 -0.02 0.45 -0.75 4.13 3.91 2w5fB1 VAL 138 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 2w5fB1 VAL 138 HG13 0.02 -0.00 0.01 -0.04 0.97 0.96 2w5fB1 VAL 138 HG23 -0.02 0.08 -0.16 -0.04 0.95 0.80 2w5fB1 ALA 139 H 0.01 0.03 -0.01 -0.55 8.40 7.89 2w5fB1 ALA 139 HA -0.97 0.04 0.37 -0.75 4.34 3.03 2w5fB1 ALA 139 HB3 -0.06 0.02 -0.00 -0.04 1.41 1.33 2w5fB1 GLY 140 H -0.41 0.66 0.38 -0.55 8.43 8.51 2w5fB1 GLY 140 HA2 -0.20 0.01 0.34 -0.51 4.01 3.66 2w5fB1 GLY 140 HA3 -0.12 0.03 0.32 -0.51 4.01 3.73 2w5fB1 GLU 141 H -0.23 0.29 -0.22 -0.55 8.60 7.89 2w5fB1 GLU 141 HA -0.03 0.13 0.94 -0.75 4.29 4.58 2w5fB1 GLU 141 HB2 -0.06 0.07 -0.09 -0.04 2.09 1.96 2w5fB1 GLU 141 HB3 -0.01 0.01 -0.15 -0.04 1.99 1.81 2w5fB1 GLU 141 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 2w5fB1 GLU 141 HG3 -0.02 0.03 -0.16 -0.04 2.34 2.15 2w5fB1 TRP 142 H 0.19 0.12 0.11 -0.55 7.97 7.85 2w5fB1 TRP 142 HA 0.02 0.25 0.64 -0.75 4.62 4.78 2w5fB1 TRP 142 HB2 0.05 -0.03 0.13 -0.04 3.23 3.35 2w5fB1 TRP 142 HB3 0.18 -0.03 -0.09 -0.04 3.23 3.25 2w5fB1 TRP 142 HD1 -0.00 0.01 -0.02 -0.04 7.22 7.17 2w5fB1 TRP 142 HE1 -0.01 0.14 -0.20 -0.04 10.20 10.09 2w5fB1 TRP 142 HE3 0.15 -0.01 -0.36 -0.04 7.59 7.34 2w5fB1 TRP 142 HZ2 -0.02 0.49 -0.22 -0.04 7.44 7.65 2w5fB1 TRP 142 HZ3 0.09 0.18 -0.52 -0.04 7.13 6.84 2w5fB1 TRP 142 HH2 -0.02 -0.02 -0.44 -0.04 7.19 6.67 2w5fB1 THR 143 H 0.16 0.64 0.40 -0.55 8.28 8.93 2w5fB1 THR 143 HA 0.04 0.10 0.89 -0.75 4.39 4.67 2w5fB1 THR 143 HB -0.15 -0.04 0.03 -0.04 4.32 4.12 2w5fB1 THR 143 HG23 -0.06 0.05 -0.03 -0.04 1.22 1.13 2w5fB1 GLU 144 H -0.22 0.14 0.16 -0.55 8.60 8.14 2w5fB1 GLU 144 HA -0.79 0.25 0.94 -0.75 4.29 3.94 2w5fB1 GLU 144 HB2 -1.14 -0.02 0.05 -0.04 2.09 0.94 2w5fB1 GLU 144 HB3 -0.32 -0.03 0.09 -0.04 1.99 1.70 2w5fB1 GLU 144 HG2 -0.27 -0.01 -0.36 -0.04 2.34 1.66 2w5fB1 GLU 144 HG3 -0.66 0.03 -0.10 -0.04 2.34 1.57 2w5fB1 ILE 145 H -0.23 0.73 0.38 -0.55 8.25 8.58 2w5fB1 ILE 145 HA -0.09 0.14 0.70 -0.75 4.18 4.18 2w5fB1 ILE 145 HB -0.10 0.02 -0.06 -0.04 1.89 1.71 2w5fB1 ILE 145 HG12 -0.01 -0.01 -0.33 -0.04 1.49 1.09 2w5fB1 ILE 145 HG13 -0.02 0.03 -0.15 -0.04 1.21 1.02 2w5fB1 ILE 145 HG23 -0.09 0.01 -0.02 -0.04 0.93 0.78 2w5fB1 ILE 145 HD13 0.02 -0.00 -0.40 -0.04 0.88 0.45 2w5fB1 SER 146 H -0.03 0.27 0.13 -0.55 8.46 8.29 2w5fB1 SER 146 HA 0.05 0.20 0.71 -0.75 4.49 4.70 2w5fB1 SER 146 HB2 0.05 0.17 0.14 -0.04 3.95 4.26 2w5fB1 SER 146 HB3 -0.03 -0.06 -0.19 -0.04 3.93 3.61 2w5fB1 ALA 147 H 0.13 0.59 0.36 -0.55 8.40 8.94 2w5fB1 ALA 147 HA 0.08 0.04 0.44 -0.75 4.34 4.14 2w5fB1 ALA 147 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 2w5fB1 LYS 148 H 0.11 0.15 0.22 -0.55 8.42 8.34 2w5fB1 LYS 148 HA 0.23 0.31 1.15 -0.75 4.32 5.26 2w5fB1 LYS 148 HB2 0.09 -0.04 0.14 -0.04 1.87 2.02 2w5fB1 LYS 148 HB3 0.09 -0.01 -0.02 -0.04 1.79 1.81 2w5fB1 LYS 148 HG2 0.07 0.06 -0.14 -0.04 1.46 1.41 2w5fB1 LYS 148 HG3 0.08 -0.06 -0.07 -0.04 1.46 1.37 2w5fB1 LYS 148 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.67 2w5fB1 LYS 148 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2w5fB1 LYS 148 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 2w5fB1 LYS 148 HE3 0.04 -0.00 -0.06 -0.04 2.99 2.92 2w5fB1 TYR 149 H 0.36 0.73 0.35 -0.55 8.29 9.18 2w5fB1 TYR 149 HA 0.11 0.09 0.62 -0.75 4.56 4.62 2w5fB1 TYR 149 HB2 0.08 0.10 -0.20 -0.04 3.06 2.99 2w5fB1 TYR 149 HB3 0.25 -0.03 -0.04 -0.04 2.98 3.12 2w5fB1 TYR 149 HD2 0.10 0.02 -0.09 -0.04 7.15 7.14 2w5fB1 TYR 149 HE2 0.09 -0.03 -0.14 -0.04 6.85 6.73 2w5fB1 LYS 150 H -0.41 0.22 0.07 -0.55 8.42 7.74 2w5fB1 LYS 150 HA -0.14 0.32 0.97 -0.75 4.32 4.72 2w5fB1 LYS 150 HB2 -0.12 -0.05 -0.12 -0.04 1.87 1.55 2w5fB1 LYS 150 HB3 -0.18 -0.03 0.05 -0.04 1.79 1.59 2w5fB1 LYS 150 HG2 -0.15 0.05 -0.38 -0.04 1.46 0.94 2w5fB1 LYS 150 HG3 -0.12 0.04 -0.64 -0.04 1.46 0.69 2w5fB1 LYS 150 HD2 -0.09 0.25 -0.24 -0.04 1.69 1.57 2w5fB1 LYS 150 HD3 -0.09 -0.07 -0.18 -0.04 1.68 1.29 2w5fB1 LYS 150 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.85 2w5fB1 LYS 150 HE3 -0.08 -0.03 -0.06 -0.04 2.99 2.78 2w5fB1 ALA 151 H -0.12 0.25 0.05 -0.55 8.40 8.03 2w5fB1 ALA 151 HA -0.34 0.13 0.56 -0.75 4.34 3.93 2w5fB1 ALA 151 HB3 -0.15 0.01 0.03 -0.04 1.41 1.26 2w5fB1 PRO 152 HA -0.11 0.15 0.46 -0.51 4.44 4.43 2w5fB1 PRO 152 HB2 -0.12 -0.16 -0.04 -0.04 2.28 1.92 2w5fB1 PRO 152 HB3 -0.05 0.07 0.12 -0.04 2.02 2.12 2w5fB1 PRO 152 HG2 -0.03 0.03 0.03 -0.04 2.03 2.02 2w5fB1 PRO 152 HG3 -0.02 0.13 0.07 -0.04 2.03 2.17 2w5fB1 PRO 152 HD2 -1.04 0.05 0.14 -0.04 3.68 2.79 2w5fB1 PRO 152 HD3 -0.24 0.23 0.19 -0.04 3.65 3.78 2w5fB1 LYS 153 H -0.06 0.19 0.15 -0.55 8.42 8.14 2w5fB1 LYS 153 HA -0.04 0.17 -0.05 -0.75 4.32 3.64 2w5fB1 LYS 153 HB2 -0.03 -0.06 0.11 -0.04 1.87 1.86 2w5fB1 LYS 153 HB3 -0.02 0.04 -0.04 -0.04 1.79 1.73 2w5fB1 LYS 153 HG2 -0.03 0.10 -0.01 -0.04 1.46 1.48 2w5fB1 LYS 153 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.44 2w5fB1 LYS 153 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 2w5fB1 LYS 153 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 2w5fB1 LYS 153 HE2 -0.02 0.00 0.01 -0.04 2.99 2.95 2w5fB1 LYS 153 HE3 -0.03 0.07 0.03 -0.04 2.99 3.03 2w5fB1 THR 154 H -0.04 0.01 -0.28 -0.55 8.28 7.42 2w5fB1 THR 154 HA -0.00 0.24 0.55 -0.75 4.39 4.43 2w5fB1 THR 154 HB 0.03 -0.26 0.18 -0.04 4.32 4.22 2w5fB1 THR 154 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 2w5fB1 ALA 155 H -0.10 0.36 -0.48 -0.55 8.40 7.64 2w5fB1 ALA 155 HA 0.05 0.11 0.46 -0.75 4.34 4.21 2w5fB1 ALA 155 HB3 -0.42 -0.01 -0.01 -0.04 1.41 0.94 2w5fB1 VAL 156 H 0.13 0.66 0.44 -0.55 8.24 8.91 2w5fB1 VAL 156 HA 0.04 0.22 0.84 -0.75 4.13 4.48 2w5fB1 VAL 156 HB 0.02 -0.06 0.20 -0.04 2.12 2.24 2w5fB1 VAL 156 HG13 0.02 0.04 -0.10 -0.04 0.97 0.89 2w5fB1 VAL 156 HG23 0.04 0.03 -0.06 -0.04 0.95 0.92 2w5fB1 ASN 157 H 0.02 0.24 0.22 -0.55 8.53 8.47 2w5fB1 ASN 157 HA 0.01 0.04 0.38 -0.75 4.76 4.43 2w5fB1 ASN 157 HB2 0.04 0.01 0.11 -0.04 2.88 2.99 2w5fB1 ASN 157 HB3 0.00 0.02 0.15 -0.04 2.79 2.92 2w5fB1 ASN 157 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.93 2w5fB1 ASN 157 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.60 2w5fB1 ILE 158 H 0.07 0.09 -0.22 -0.55 8.25 7.65 2w5fB1 ILE 158 HA 0.17 0.00 0.48 -0.75 4.18 4.08 2w5fB1 ILE 158 HB 0.09 -0.04 -0.06 -0.04 1.89 1.84 2w5fB1 ILE 158 HG12 0.09 -0.14 -0.23 -0.04 1.49 1.17 2w5fB1 ILE 158 HG13 0.10 0.00 -0.32 -0.04 1.21 0.95 2w5fB1 ILE 158 HG23 0.22 0.00 -0.20 -0.04 0.93 0.91 2w5fB1 ILE 158 HD13 0.11 0.00 -0.21 -0.04 0.88 0.75 2w5fB1 THR 159 H 0.09 0.64 0.42 -0.55 8.28 8.89 2w5fB1 THR 159 HA 0.03 0.14 1.05 -0.75 4.39 4.85 2w5fB1 THR 159 HB -0.00 -0.06 0.09 -0.04 4.32 4.30 2w5fB1 THR 159 HG23 0.05 -0.01 -0.34 -0.04 1.22 0.87 2w5fB1 LEU 160 H -0.04 0.59 0.36 -0.55 8.37 8.74 2w5fB1 LEU 160 HA 0.01 0.31 1.02 -0.75 4.35 4.93 2w5fB1 LEU 160 HB2 0.19 -0.02 0.03 -0.04 1.64 1.80 2w5fB1 LEU 160 HB3 0.09 -0.01 0.12 -0.04 1.64 1.80 2w5fB1 LEU 160 HG 0.38 -0.01 -0.19 -0.04 1.64 1.79 2w5fB1 LEU 160 HD13 -0.02 0.05 -0.01 -0.04 0.93 0.91 2w5fB1 LEU 160 HD23 0.52 -0.00 -0.12 -0.04 0.89 1.25 2w5fB1 SER 161 H 0.06 0.62 0.41 -0.55 8.46 9.01 2w5fB1 SER 161 HA 0.29 0.00 1.05 -0.75 4.49 5.08 2w5fB1 SER 161 HB2 0.04 0.00 0.00 -0.04 3.95 3.95 2w5fB1 SER 161 HB3 0.11 0.00 -0.03 -0.04 3.93 3.97 2w5fB1 ILE 162 H 0.23 0.69 0.37 -0.55 8.25 8.99 2w5fB1 ILE 162 HA 0.02 0.31 1.13 -0.75 4.18 4.89 2w5fB1 ILE 162 HB -0.09 -0.05 0.11 -0.04 1.89 1.82 2w5fB1 ILE 162 HG12 -0.06 0.04 -0.15 -0.04 1.49 1.28 2w5fB1 ILE 162 HG13 0.12 -0.14 -0.34 -0.04 1.21 0.80 2w5fB1 ILE 162 HG23 -0.22 0.01 -0.09 -0.04 0.93 0.59 2w5fB1 ILE 162 HD13 -1.13 0.00 -0.12 -0.04 0.88 -0.41 2w5fB1 THR 163 H -0.05 0.56 0.39 -0.55 8.28 8.63 2w5fB1 THR 163 HA 0.06 0.19 0.76 -0.75 4.39 4.66 2w5fB1 THR 163 HB -0.02 0.38 0.26 -0.04 4.32 4.90 2w5fB1 THR 163 HG23 0.05 -0.04 -0.35 -0.04 1.22 0.85 2w5fB1 THR 164 H -0.13 0.39 0.29 -0.55 8.28 8.28 2w5fB1 THR 164 HA -0.40 0.26 0.95 -0.75 4.39 4.45 2w5fB1 THR 164 HB -0.55 -0.06 -0.01 -0.04 4.32 3.66 2w5fB1 THR 164 HG23 -1.40 0.01 -0.23 -0.04 1.22 -0.45 2w5fB1 ASP 165 H -0.20 0.46 0.20 -0.55 8.40 8.31 2w5fB1 ASP 165 HA -0.09 0.10 0.60 -0.75 4.63 4.49 2w5fB1 ASP 165 HB2 -0.10 0.07 0.19 -0.04 2.71 2.83 2w5fB1 ASP 165 HB3 -0.09 -0.04 0.27 -0.04 2.70 2.81 2w5fB1 SER 166 H -0.11 0.72 -0.39 -0.55 8.46 8.13 2w5fB1 SER 166 HA -0.06 0.08 0.41 -0.75 4.49 4.16 2w5fB1 SER 166 HB2 -0.08 -0.05 0.15 -0.04 3.95 3.93 2w5fB1 SER 166 HB3 -0.11 0.19 -0.22 -0.04 3.93 3.75 2w5fB1 THR 167 H -0.04 0.15 0.03 -0.55 8.28 7.87 2w5fB1 THR 167 HA -0.01 0.29 0.69 -0.75 4.39 4.61 2w5fB1 THR 167 HB -0.01 0.27 -0.18 -0.04 4.32 4.36 2w5fB1 THR 167 HG23 -0.02 -0.02 -0.46 -0.04 1.22 0.68 2w5fB1 VAL 168 H -0.06 -0.04 -0.24 -0.55 8.24 7.36 2w5fB1 VAL 168 HA 0.00 -0.01 0.28 -0.75 4.13 3.65 2w5fB1 VAL 168 HB -0.10 -0.08 0.06 -0.04 2.12 1.96 2w5fB1 VAL 168 HG13 -0.12 0.03 -0.20 -0.04 0.97 0.64 2w5fB1 VAL 168 HG23 0.01 0.05 0.07 -0.04 0.95 1.03 2w5fB1 ASP 169 H 0.03 0.01 0.20 -0.55 8.40 8.10 2w5fB1 ASP 169 HA -0.04 0.25 0.83 -0.75 4.63 4.91 2w5fB1 ASP 169 HB2 0.03 -0.09 0.08 -0.04 2.71 2.69 2w5fB1 ASP 169 HB3 -0.02 0.12 0.19 -0.04 2.70 2.95 2w5fB1 PHE 170 H -0.24 0.55 0.38 -0.55 8.34 8.47 2w5fB1 PHE 170 HA 0.09 0.05 0.43 -0.75 4.62 4.44 2w5fB1 PHE 170 HB2 0.32 0.09 0.19 -0.04 3.15 3.71 2w5fB1 PHE 170 HB3 0.26 0.02 -0.03 -0.04 3.06 3.27 2w5fB1 PHE 170 HD2 0.12 0.09 -0.34 -0.04 7.28 7.11 2w5fB1 PHE 170 HE2 -0.06 0.00 -0.13 -0.04 7.38 7.15 2w5fB1 PHE 170 HZ -0.01 0.06 -0.10 -0.04 7.32 7.23 2w5fB1 ILE 171 H 0.19 0.68 0.38 -0.55 8.25 8.95 2w5fB1 ILE 171 HA 0.05 0.30 0.87 -0.75 4.18 4.66 2w5fB1 ILE 171 HB -0.11 -0.04 -0.02 -0.04 1.89 1.67 2w5fB1 ILE 171 HG12 -0.02 0.03 -0.24 -0.04 1.49 1.22 2w5fB1 ILE 171 HG13 -0.05 -0.08 -0.24 -0.04 1.21 0.80 2w5fB1 ILE 171 HG23 0.10 0.04 -0.27 -0.04 0.93 0.76 2w5fB1 ILE 171 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.73 2w5fB1 PHE 172 H -0.13 0.62 0.33 -0.55 8.34 8.61 2w5fB1 PHE 172 HA 0.37 0.32 0.84 -0.75 4.62 5.39 2w5fB1 PHE 172 HB2 0.06 0.05 0.15 -0.04 3.15 3.36 2w5fB1 PHE 172 HB3 0.17 -0.03 -0.06 -0.04 3.06 3.10 2w5fB1 PHE 172 HD2 -0.06 0.01 -0.17 -0.04 7.28 7.01 2w5fB1 PHE 172 HE2 -1.07 -0.00 -0.18 -0.04 7.38 6.09 2w5fB1 PHE 172 HZ -0.55 -0.01 -0.15 -0.04 7.32 6.56 2w5fB1 ASP 173 H 0.39 0.65 0.35 -0.55 8.40 9.24 2w5fB1 ASP 173 HA 0.22 0.07 0.51 -0.75 4.63 4.68 2w5fB1 ASP 173 HB2 -0.09 0.02 -0.25 -0.04 2.71 2.35 2w5fB1 ASP 173 HB3 -0.27 -0.03 -0.06 -0.04 2.70 2.29 2w5fB1 ASP 174 H 0.10 0.22 0.23 -0.55 8.40 8.40 2w5fB1 ASP 174 HA 0.20 0.15 0.32 -0.75 4.63 4.55 2w5fB1 ASP 174 HB2 0.00 -0.00 -0.26 -0.04 2.71 2.42 2w5fB1 ASP 174 HB3 -0.02 0.02 0.07 -0.04 2.70 2.73 2w5fB1 VAL 175 H 0.15 0.21 0.03 -0.55 8.24 8.09 2w5fB1 VAL 175 HA 0.20 0.31 0.86 -0.75 4.13 4.74 2w5fB1 VAL 175 HB 0.32 -0.17 0.15 -0.04 2.12 2.37 2w5fB1 VAL 175 HG13 0.49 0.00 -0.17 -0.04 0.97 1.26 2w5fB1 VAL 175 HG23 0.25 -0.00 -0.08 -0.04 0.95 1.08 2w5fB1 THR 176 H 0.08 0.79 0.42 -0.55 8.28 9.03 2w5fB1 THR 176 HA -0.10 0.28 0.88 -0.75 4.39 4.70 2w5fB1 THR 176 HB -0.03 -0.00 0.11 -0.04 4.32 4.35 2w5fB1 THR 176 HG23 -0.09 -0.00 -0.17 -0.04 1.22 0.92 2w5fB1 ILE 177 H -0.06 0.55 0.30 -0.55 8.25 8.49 2w5fB1 ILE 177 HA -0.11 0.45 1.05 -0.75 4.18 4.82 2w5fB1 ILE 177 HB -0.14 -0.09 0.10 -0.04 1.89 1.72 2w5fB1 ILE 177 HG12 -0.00 0.03 -0.06 -0.04 1.49 1.41 2w5fB1 ILE 177 HG13 0.06 -0.08 -0.55 -0.04 1.21 0.60 2w5fB1 ILE 177 HG23 -0.55 0.00 -0.12 -0.04 0.93 0.23 2w5fB1 ILE 177 HD13 0.10 -0.01 -0.12 -0.04 0.88 0.80 2w5fB1 THR 178 H -0.02 0.52 0.34 -0.55 8.28 8.56 2w5fB1 THR 178 HA -0.01 0.19 1.16 -0.75 4.39 4.98 2w5fB1 THR 178 HB -0.00 0.05 -0.23 -0.04 4.32 4.09 2w5fB1 THR 178 HG23 -0.05 -0.02 -0.32 -0.04 1.22 0.78 2w5fB1 ARG 179 H 0.11 0.80 0.37 -0.55 8.46 9.18 2w5fB1 ARG 179 HA -0.02 0.14 0.73 -0.75 4.34 4.45 2w5fB1 ARG 179 HB2 -0.13 0.03 0.19 -0.04 1.90 1.96 2w5fB1 ARG 179 HB3 -0.25 0.03 0.04 -0.04 1.80 1.58 2w5fB1 ARG 179 HG2 0.30 -0.04 -0.04 -0.04 1.67 1.85 2w5fB1 ARG 179 HG3 0.23 -0.04 -0.13 -0.04 1.67 1.68 2w5fB1 ARG 179 HD2 -0.01 0.11 0.00 -0.04 3.22 3.28 2w5fB1 ARG 179 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.10 2w5fB1 LYS 180 H -0.03 0.19 0.17 -0.55 8.42 8.20 2w5fB1 LYS 180 HA 0.03 -0.17 0.76 -0.75 4.32 4.18 2w5fB1 LYS 180 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 2w5fB1 LYS 180 HB3 -0.00 -0.00 0.11 -0.04 1.79 1.86 2w5fB1 LYS 180 HG2 0.00 0.20 0.06 -0.04 1.46 1.68 2w5fB1 LYS 180 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 2w5fB1 LYS 180 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 2w5fB1 LYS 180 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 2w5fB1 LYS 180 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.90 2w5fB1 LYS 180 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2w5fB1 GLY 181 H 0.02 0.09 0.07 -0.55 8.43 8.07 2w5fB1 GLY 181 HA2 -0.03 0.04 0.13 -0.51 4.01 3.65 2w5fB1 GLY 181 HA3 -0.03 0.25 0.65 -0.51 4.01 4.37 2w5fB1 TYR 189 HA 0.02 -0.11 0.17 -0.75 4.56 3.89 2w5fB1 TYR 189 HB2 0.02 0.00 0.01 -0.04 3.06 3.05 2w5fB1 TYR 189 HB3 0.03 0.01 0.00 -0.04 2.98 2.97 2w5fB1 TYR 189 HD2 0.04 0.00 -0.24 -0.04 7.15 6.91 2w5fB1 TYR 189 HE2 0.03 0.06 -0.14 -0.04 6.85 6.76 2w5fB1 ALA 190 H -0.41 0.10 0.02 -0.55 8.40 7.56 2w5fB1 ALA 190 HA -0.12 0.15 0.79 -0.75 4.34 4.40 2w5fB1 ALA 190 HB3 -0.13 -0.01 0.08 -0.04 1.41 1.30 2w5fB1 ALA 191 H 0.01 0.22 0.02 -0.55 8.40 8.10 2w5fB1 ALA 191 HA 0.10 -0.00 0.29 -0.75 4.34 3.97 2w5fB1 ALA 191 HB3 0.39 0.03 -0.08 -0.04 1.41 1.70 2w5fB1 ASN 192 H 0.12 0.10 0.21 -0.55 8.53 8.41 2w5fB1 ASN 192 HA 0.10 0.18 0.82 -0.75 4.76 5.11 2w5fB1 ASN 192 HB2 0.04 -0.01 0.14 -0.04 2.88 3.01 2w5fB1 ASN 192 HB3 0.00 -0.02 -0.00 -0.04 2.79 2.73 2w5fB1 ASN 192 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2w5fB1 ASN 192 HD22 0.05 0.00 0.04 -0.04 7.74 7.79 2w5fB1 ALA 193 H 0.07 0.15 0.10 -0.55 8.40 8.18 2w5fB1 ALA 193 HA -0.71 0.16 0.57 -0.75 4.34 3.60 2w5fB1 ALA 193 HB3 0.14 0.00 0.17 -0.04 1.41 1.68 2w5fB1 VAL 194 H -0.31 0.65 -0.15 -0.55 8.24 7.88 2w5fB1 VAL 194 HA -0.01 0.15 0.80 -0.75 4.13 4.32 2w5fB1 VAL 194 HB -0.06 0.03 0.10 -0.04 2.12 2.15 2w5fB1 VAL 194 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.71 2w5fB1 VAL 194 HG23 -0.05 -0.04 -0.00 -0.04 0.95 0.81 2w5fB1 LEU 195 H -0.06 0.16 0.21 -0.55 8.37 8.14 2w5fB1 LEU 195 HA -0.05 0.05 0.20 -0.75 4.35 3.80 2w5fB1 LEU 195 HB2 -0.18 0.20 0.22 -0.04 1.64 1.84 2w5fB1 LEU 195 HB3 0.04 0.01 0.03 -0.04 1.64 1.68 2w5fB1 LEU 195 HG 0.04 -0.04 0.08 -0.04 1.64 1.67 2w5fB1 LEU 195 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.79 2w5fB1 LEU 195 HD23 -0.32 0.01 -0.06 -0.04 0.89 0.48 2w5fB1 LYS 196 H -0.05 0.51 0.15 -0.55 8.42 8.47 2w5fB1 LYS 196 HA 0.09 0.02 0.46 -0.75 4.32 4.14 2w5fB1 LYS 196 HB2 0.03 0.06 0.05 -0.04 1.87 1.97 2w5fB1 LYS 196 HB3 0.05 -0.01 0.06 -0.04 1.79 1.85 2w5fB1 LYS 196 HG2 -0.03 0.05 -0.11 -0.04 1.46 1.33 2w5fB1 LYS 196 HG3 -0.01 -0.13 -0.11 -0.04 1.46 1.18 2w5fB1 LYS 196 HD2 0.01 -0.06 -0.29 -0.04 1.69 1.31 2w5fB1 LYS 196 HD3 0.03 0.09 -0.51 -0.04 1.68 1.25 2w5fB1 LYS 196 HE2 0.01 0.27 -0.19 -0.04 2.99 3.03 2w5fB1 LYS 196 HE3 0.02 -0.19 -0.05 -0.04 2.99 2.73 2w5fB1 ASP 197 H -0.09 0.17 -0.27 -0.55 8.40 7.66 2w5fB1 ASP 197 HA -0.00 0.04 0.61 -0.75 4.63 4.53 2w5fB1 ASP 197 HB2 -0.16 0.14 0.30 -0.04 2.71 2.94 2w5fB1 ASP 197 HB3 0.01 0.04 0.16 -0.04 2.70 2.87 2w5fB1 MET 198 H -0.42 0.55 0.13 -0.55 8.47 8.18 2w5fB1 MET 198 HA -1.44 0.02 0.40 -0.75 4.52 2.75 2w5fB1 MET 198 HB2 -0.48 0.03 0.11 -0.04 2.15 1.77 2w5fB1 MET 198 HB3 -0.81 -0.01 0.03 -0.04 2.03 1.20 2w5fB1 MET 198 HG2 -2.67 -0.01 0.05 -0.04 2.63 -0.05 2w5fB1 MET 198 HG3 -0.94 0.19 0.10 -0.04 2.56 1.87 2w5fB1 MET 198 HE3 -0.28 -0.02 -0.37 -0.04 2.10 1.38 2w5fB1 TYR 199 H -0.01 0.40 -0.35 -0.55 8.29 7.78 2w5fB1 TYR 199 HA -0.04 0.15 0.65 -0.75 4.56 4.56 2w5fB1 TYR 199 HB2 0.02 0.12 0.03 -0.04 3.06 3.19 2w5fB1 TYR 199 HB3 -0.34 -0.04 0.12 -0.04 2.98 2.68 2w5fB1 TYR 199 HD2 -0.33 0.09 -0.00 -0.04 7.15 6.86 2w5fB1 TYR 199 HE2 -0.06 -0.02 -0.09 -0.04 6.85 6.64 2w5fB1 ALA 200 H 0.02 0.34 -0.44 -0.55 8.40 7.77 2w5fB1 ALA 200 HA 0.04 0.10 0.27 -0.75 4.34 4.00 2w5fB1 ALA 200 HB3 0.02 0.02 -0.20 -0.04 1.41 1.20 2w5fB1 ASN 201 H 0.07 0.21 -0.34 -0.55 8.53 7.93 2w5fB1 ASN 201 HA -0.06 0.06 0.76 -0.75 4.76 4.77 2w5fB1 ASN 201 HB2 -0.05 0.13 0.04 -0.04 2.88 2.96 2w5fB1 ASN 201 HB3 -0.19 -0.01 0.15 -0.04 2.79 2.70 2w5fB1 ASN 201 HD21 0.05 -0.04 -0.17 -0.04 7.03 6.83 2w5fB1 ASN 201 HD22 0.07 0.55 -0.02 -0.04 7.74 8.29 2w5fB1 TYR 202 H 0.02 0.52 -0.38 -0.55 8.29 7.90 2w5fB1 TYR 202 HA -0.06 0.21 0.98 -0.75 4.56 4.93 2w5fB1 TYR 202 HB2 -0.53 -0.01 0.10 -0.04 3.06 2.58 2w5fB1 TYR 202 HB3 -0.87 -0.06 -0.07 -0.04 2.98 1.94 2w5fB1 TYR 202 HD2 -0.02 -0.03 -0.08 -0.04 7.15 6.98 2w5fB1 TYR 202 HE2 0.03 0.03 -0.05 -0.04 6.85 6.81 2w5fB1 PHE 203 H -0.14 0.64 0.21 -0.55 8.34 8.50 2w5fB1 PHE 203 HA 0.11 0.12 0.46 -0.75 4.62 4.55 2w5fB1 PHE 203 HB2 0.07 -0.10 -0.56 -0.04 3.15 2.52 2w5fB1 PHE 203 HB3 0.11 0.32 -0.24 -0.04 3.06 3.21 2w5fB1 PHE 203 HD2 0.10 0.23 -0.38 -0.04 7.28 7.20 2w5fB1 PHE 203 HE2 -0.17 -0.04 -0.23 -0.04 7.38 6.90 2w5fB1 PHE 203 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 2w5fB1 ARG 204 H 0.22 0.51 0.19 -0.55 8.46 8.82 2w5fB1 ARG 204 HA 0.13 0.13 0.65 -0.75 4.34 4.49 2w5fB1 ARG 204 HB2 0.09 -0.06 0.09 -0.04 1.90 1.98 2w5fB1 ARG 204 HB3 0.02 -0.08 -0.11 -0.04 1.80 1.59 2w5fB1 ARG 204 HG2 -0.06 0.09 0.05 -0.04 1.67 1.70 2w5fB1 ARG 204 HG3 -0.06 0.08 0.07 -0.04 1.67 1.72 2w5fB1 ARG 204 HD2 -1.20 -0.11 -0.05 -0.04 3.22 1.83 2w5fB1 ARG 204 HD3 -0.41 0.11 -0.05 -0.04 3.22 2.83 2w5fB1 VAL 205 H 0.18 0.18 0.19 -0.55 8.24 8.25 2w5fB1 VAL 205 HA 0.24 0.39 0.98 -0.75 4.13 4.99 2w5fB1 VAL 205 HB 0.22 -0.06 0.09 -0.04 2.12 2.32 2w5fB1 VAL 205 HG13 0.38 -0.01 -0.03 -0.04 0.97 1.27 2w5fB1 VAL 205 HG23 0.29 0.05 -0.17 -0.04 0.95 1.09 2w5fB1 GLY 206 H 0.21 0.56 0.36 -0.55 8.43 9.01 2w5fB1 GLY 206 HA2 0.17 0.21 0.99 -0.51 4.01 4.87 2w5fB1 GLY 206 HA3 0.09 -0.01 0.18 -0.51 4.01 3.76 2w5fB1 SER 207 H -0.20 0.60 0.29 -0.55 8.46 8.60 2w5fB1 SER 207 HA -0.30 0.36 0.67 -0.75 4.49 4.46 2w5fB1 SER 207 HB2 -2.19 0.06 -0.09 -0.04 3.95 1.69 2w5fB1 SER 207 HB3 -0.79 0.03 0.03 -0.04 3.93 3.16 2w5fB1 VAL 208 H -0.32 0.19 0.14 -0.55 8.24 7.71 2w5fB1 VAL 208 HA -0.33 0.28 0.99 -0.75 4.13 4.31 2w5fB1 VAL 208 HB -0.52 -0.13 0.06 -0.04 2.12 1.49 2w5fB1 VAL 208 HG13 -0.80 -0.01 -0.20 -0.04 0.97 -0.07 2w5fB1 VAL 208 HG23 -0.95 0.05 -0.26 -0.04 0.95 -0.25 2w5fB1 LEU 209 H -0.23 0.50 0.32 -0.55 8.37 8.41 2w5fB1 LEU 209 HA -0.19 0.15 0.86 -0.75 4.35 4.41 2w5fB1 LEU 209 HB2 -0.14 0.03 0.02 -0.04 1.64 1.51 2w5fB1 LEU 209 HB3 -0.23 -0.02 -0.00 -0.04 1.64 1.35 2w5fB1 LEU 209 HG -0.07 0.01 -0.26 -0.04 1.64 1.28 2w5fB1 LEU 209 HD13 0.00 0.03 -0.10 -0.04 0.93 0.82 2w5fB1 LEU 209 HD23 -0.12 0.01 -0.07 -0.04 0.89 0.67 2w5fB1 ASN 210 H -0.19 0.16 0.22 -0.55 8.53 8.17 2w5fB1 ASN 210 HA -0.14 0.14 0.74 -0.75 4.76 4.74 2w5fB1 ASN 210 HB2 -0.09 -0.01 0.19 -0.04 2.88 2.93 2w5fB1 ASN 210 HB3 -0.16 0.09 -0.04 -0.04 2.79 2.64 2w5fB1 ASN 210 HD21 -0.08 0.08 -0.04 -0.04 7.03 6.95 2w5fB1 ASN 210 HD22 -0.14 0.09 -0.10 -0.04 7.74 7.55 2w5fB1 SER 211 H -0.08 0.18 0.16 -0.55 8.46 8.17 2w5fB1 SER 211 HA -0.14 0.15 0.31 -0.75 4.49 4.05 2w5fB1 SER 211 HB2 -0.05 0.08 0.11 -0.04 3.95 4.05 2w5fB1 SER 211 HB3 -0.05 0.09 0.15 -0.04 3.93 4.08 2w5fB1 GLY 212 H -0.08 -0.05 -0.33 -0.55 8.43 7.43 2w5fB1 GLY 212 HA2 -0.06 0.20 0.64 -0.51 4.01 4.28 2w5fB1 GLY 212 HA3 -0.05 0.03 0.24 -0.51 4.01 3.72 2w5fB1 THR 213 H -0.12 -0.02 -0.06 -0.55 8.28 7.54 2w5fB1 THR 213 HA -0.06 0.13 0.38 -0.75 4.39 4.08 2w5fB1 THR 213 HB -0.07 0.07 0.14 -0.04 4.32 4.42 2w5fB1 THR 213 HG23 -0.06 0.01 0.03 -0.04 1.22 1.16 2w5fB1 VAL 214 H -0.29 0.44 -0.24 -0.55 8.24 7.60 2w5fB1 VAL 214 HA -1.52 0.14 0.52 -0.75 4.13 2.51 2w5fB1 VAL 214 HB -0.56 -0.06 0.00 -0.04 2.12 1.46 2w5fB1 VAL 214 HG13 -0.31 -0.01 -0.03 -0.04 0.97 0.58 2w5fB1 VAL 214 HG23 -1.23 -0.00 -0.11 -0.04 0.95 -0.43 2w5fB1 ASN 215 H -0.11 0.18 -0.90 -0.55 8.53 7.15 2w5fB1 ASN 215 HA 0.04 0.10 0.15 -0.75 4.76 4.29 2w5fB1 ASN 215 HB2 -0.06 0.28 -0.11 -0.04 2.88 2.95 2w5fB1 ASN 215 HB3 -0.00 -0.03 0.02 -0.04 2.79 2.73 2w5fB1 ASN 215 HD21 -0.07 -0.12 0.03 -0.04 7.03 6.82 2w5fB1 ASN 215 HD22 -0.14 0.07 -0.54 -0.04 7.74 7.09 2w5fB1 ASN 216 H 0.14 0.40 0.18 -0.55 8.53 8.71 2w5fB1 ASN 216 HA 0.03 0.18 0.84 -0.75 4.76 5.05 2w5fB1 ASN 216 HB2 0.01 0.06 0.12 -0.04 2.88 3.03 2w5fB1 ASN 216 HB3 0.03 0.04 0.31 -0.04 2.79 3.13 2w5fB1 ASN 216 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 2w5fB1 ASN 216 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 2w5fB1 SER 217 H -0.01 0.27 0.22 -0.55 8.46 8.40 2w5fB1 SER 217 HA -0.18 0.16 0.19 -0.75 4.49 3.91 2w5fB1 SER 217 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.98 2w5fB1 SER 217 HB3 -0.06 0.05 0.02 -0.04 3.93 3.91 2w5fB1 SER 218 H -0.04 0.06 -0.13 -0.55 8.46 7.81 2w5fB1 SER 218 HA -0.06 0.17 0.51 -0.75 4.49 4.35 2w5fB1 SER 218 HB2 -0.03 -0.05 0.01 -0.04 3.95 3.84 2w5fB1 SER 218 HB3 -0.04 0.08 0.00 -0.04 3.93 3.93 2w5fB1 ILE 219 H -0.03 0.09 -0.29 -0.55 8.25 7.47 2w5fB1 ILE 219 HA -0.06 0.07 0.57 -0.75 4.18 4.00 2w5fB1 ILE 219 HB 0.03 0.19 0.22 -0.04 1.89 2.29 2w5fB1 ILE 219 HG12 -0.03 0.00 -0.00 -0.04 1.49 1.41 2w5fB1 ILE 219 HG13 -0.02 -0.07 -0.03 -0.04 1.21 1.05 2w5fB1 ILE 219 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.86 2w5fB1 ILE 219 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.86 2w5fB1 LYS 220 H -0.16 0.40 -0.06 -0.55 8.42 8.05 2w5fB1 LYS 220 HA -0.35 0.02 0.42 -0.75 4.32 3.65 2w5fB1 LYS 220 HB2 -1.54 -0.03 0.04 -0.04 1.87 0.29 2w5fB1 LYS 220 HB3 -0.46 0.12 0.14 -0.04 1.79 1.55 2w5fB1 LYS 220 HG2 -0.25 0.03 -0.24 -0.04 1.46 0.96 2w5fB1 LYS 220 HG3 -0.65 -0.05 0.01 -0.04 1.46 0.72 2w5fB1 LYS 220 HD2 -0.31 -0.01 -0.04 -0.04 1.69 1.29 2w5fB1 LYS 220 HD3 -1.52 -0.02 -0.00 -0.04 1.68 0.10 2w5fB1 LYS 220 HE2 -0.30 -0.02 0.04 -0.04 2.99 2.67 2w5fB1 LYS 220 HE3 -0.13 -0.05 -0.03 -0.04 2.99 2.74 2w5fB1 ALA 221 H -0.12 0.41 -0.18 -0.55 8.40 7.97 2w5fB1 ALA 221 HA -0.04 0.09 0.40 -0.75 4.34 4.04 2w5fB1 ALA 221 HB3 -0.06 0.02 0.10 -0.04 1.41 1.44 2w5fB1 LEU 222 H -0.09 0.33 -0.26 -0.55 8.37 7.81 2w5fB1 LEU 222 HA -0.16 0.03 0.43 -0.75 4.35 3.90 2w5fB1 LEU 222 HB2 -0.24 0.05 0.17 -0.04 1.64 1.58 2w5fB1 LEU 222 HB3 -0.10 0.08 0.23 -0.04 1.64 1.80 2w5fB1 LEU 222 HG -0.03 0.01 -0.32 -0.04 1.64 1.26 2w5fB1 LEU 222 HD13 -1.09 -0.00 0.04 -0.04 0.93 -0.17 2w5fB1 LEU 222 HD23 -0.23 -0.02 0.00 -0.04 0.89 0.60 2w5fB1 ILE 223 H 0.04 0.55 -0.10 -0.55 8.25 8.19 2w5fB1 ILE 223 HA 0.39 -0.06 0.42 -0.75 4.18 4.17 2w5fB1 ILE 223 HB 0.22 0.12 0.10 -0.04 1.89 2.28 2w5fB1 ILE 223 HG12 0.07 0.36 0.10 -0.04 1.49 1.98 2w5fB1 ILE 223 HG13 0.11 -0.10 -0.06 -0.04 1.21 1.12 2w5fB1 ILE 223 HG23 0.32 0.00 -0.17 -0.04 0.93 1.04 2w5fB1 ILE 223 HD13 0.04 -0.04 -0.03 -0.04 0.88 0.81 2w5fB1 LEU 224 H 0.12 0.49 -0.11 -0.55 8.37 8.32 2w5fB1 LEU 224 HA 0.10 0.11 0.42 -0.75 4.35 4.23 2w5fB1 LEU 224 HB2 0.05 0.02 0.16 -0.04 1.64 1.83 2w5fB1 LEU 224 HB3 0.05 -0.02 -0.01 -0.04 1.64 1.62 2w5fB1 LEU 224 HG 0.30 0.05 0.06 -0.04 1.64 2.00 2w5fB1 LEU 224 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.89 2w5fB1 LEU 224 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 2w5fB1 ARG 225 H 0.01 0.51 -0.17 -0.55 8.46 8.25 2w5fB1 ARG 225 HA -0.00 0.05 0.53 -0.75 4.34 4.16 2w5fB1 ARG 225 HB2 -0.03 0.03 0.13 -0.04 1.90 1.99 2w5fB1 ARG 225 HB3 -0.07 0.05 0.18 -0.04 1.80 1.91 2w5fB1 ARG 225 HG2 -0.04 -0.07 -0.14 -0.04 1.67 1.37 2w5fB1 ARG 225 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 2w5fB1 ARG 225 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2w5fB1 ARG 225 HD3 -0.04 -0.00 0.00 -0.04 3.22 3.14 2w5fB1 GLU 226 H -0.05 0.44 -0.03 -0.55 8.60 8.42 2w5fB1 GLU 226 HA -0.13 0.02 0.62 -0.75 4.29 4.04 2w5fB1 GLU 226 HB2 -0.75 0.09 0.08 -0.04 2.09 1.47 2w5fB1 GLU 226 HB3 -0.56 -0.16 0.08 -0.04 1.99 1.31 2w5fB1 GLU 226 HG2 -0.15 0.07 0.01 -0.04 2.34 2.23 2w5fB1 GLU 226 HG3 -0.21 -0.04 0.04 -0.04 2.34 2.10 2w5fB1 PHE 227 H 0.12 0.55 0.15 -0.55 8.34 8.60 2w5fB1 PHE 227 HA 0.08 0.16 0.86 -0.75 4.62 4.97 2w5fB1 PHE 227 HB2 0.06 0.03 0.14 -0.04 3.15 3.35 2w5fB1 PHE 227 HB3 0.07 0.03 0.15 -0.04 3.06 3.26 2w5fB1 PHE 227 HD2 0.07 0.06 -0.28 -0.04 7.28 7.09 2w5fB1 PHE 227 HE2 0.09 -0.01 -0.08 -0.04 7.38 7.34 2w5fB1 PHE 227 HZ 0.29 -0.07 -0.02 -0.04 7.32 7.49 2w5fB1 ASN 228 H 0.18 0.37 0.38 -0.55 8.53 8.92 2w5fB1 ASN 228 HA 0.05 0.29 0.98 -0.75 4.76 5.33 2w5fB1 ASN 228 HB2 -0.02 0.10 0.30 -0.04 2.88 3.22 2w5fB1 ASN 228 HB3 0.02 0.00 0.01 -0.04 2.79 2.78 2w5fB1 ASN 228 HD21 0.04 -0.04 0.14 -0.04 7.03 7.13 2w5fB1 ASN 228 HD22 -0.00 0.65 0.26 -0.04 7.74 8.60 2w5fB1 SER 229 H 0.16 0.21 0.12 -0.55 8.46 8.40 2w5fB1 SER 229 HA 0.04 0.44 0.66 -0.75 4.49 4.88 2w5fB1 SER 229 HB2 -0.02 0.11 -0.14 -0.04 3.95 3.86 2w5fB1 SER 229 HB3 0.12 -0.13 -0.28 -0.04 3.93 3.60 2w5fB1 ILE 230 H 0.08 0.75 0.27 -0.55 8.25 8.80 2w5fB1 ILE 230 HA -0.04 0.22 0.73 -0.75 4.18 4.33 2w5fB1 ILE 230 HB 0.05 0.10 -0.08 -0.04 1.89 1.92 2w5fB1 ILE 230 HG12 0.09 0.09 -0.45 -0.04 1.49 1.18 2w5fB1 ILE 230 HG13 0.16 -0.01 -0.19 -0.04 1.21 1.13 2w5fB1 ILE 230 HG23 -0.03 -0.06 -0.27 -0.04 0.93 0.53 2w5fB1 ILE 230 HD13 -0.06 -0.03 -0.22 -0.04 0.88 0.53 2w5fB1 THR 231 H -0.13 0.51 0.36 -0.55 8.28 8.47 2w5fB1 THR 231 HA -0.07 0.29 0.82 -0.75 4.39 4.68 2w5fB1 THR 231 HB -0.15 -0.06 -0.03 -0.04 4.32 4.04 2w5fB1 THR 231 HG23 0.01 0.07 -0.15 -0.04 1.22 1.12 2w5fB1 CYS 232 H -0.08 0.25 0.08 -0.55 8.50 8.21 2w5fB1 CYS 232 HA -0.15 0.20 0.82 -0.75 4.58 4.69 2w5fB1 CYS 232 HB2 -0.03 0.08 0.10 -0.04 2.97 3.08 2w5fB1 CYS 232 HB3 -0.06 -0.35 0.06 -0.04 2.97 2.59 2w5fB1 GLU 233 H -0.24 0.57 0.33 -0.55 8.60 8.70 2w5fB1 GLU 233 HA -0.51 0.14 0.25 -0.75 4.29 3.42 2w5fB1 GLU 233 HB2 -0.45 0.04 -0.05 -0.04 2.09 1.59 2w5fB1 GLU 233 HB3 -0.18 -0.14 0.06 -0.04 1.99 1.68 2w5fB1 GLU 233 HG2 -0.05 -0.01 -0.14 -0.04 2.34 2.09 2w5fB1 GLU 233 HG3 -0.48 0.06 -0.00 -0.04 2.34 1.87 2w5fB1 ASN 234 H -0.04 -0.16 -0.03 -0.55 8.53 7.77 2w5fB1 ASN 234 HA 0.13 0.28 0.79 -0.75 4.76 5.21 2w5fB1 ASN 234 HB2 0.03 -0.08 -0.01 -0.04 2.88 2.77 2w5fB1 ASN 234 HB3 0.08 0.04 0.03 -0.04 2.79 2.90 2w5fB1 ASN 234 HD21 0.08 0.04 -0.14 -0.04 7.03 6.97 2w5fB1 ASN 234 HD22 0.02 -0.10 -0.11 -0.04 7.74 7.51 2w5fB1 GLU 235 H -0.01 -0.05 0.02 -0.55 8.60 8.02 2w5fB1 GLU 235 HA 0.03 0.14 0.07 -0.75 4.29 3.77 2w5fB1 GLU 235 HB2 -0.04 -0.01 0.01 -0.04 2.09 2.01 2w5fB1 GLU 235 HB3 -0.01 0.02 -0.35 -0.04 1.99 1.61 2w5fB1 GLU 235 HG2 -0.04 0.24 -0.00 -0.04 2.34 2.49 2w5fB1 GLU 235 HG3 -0.01 0.06 -0.04 -0.04 2.34 2.32 2w5fB1 MET 236 H 0.04 0.07 -0.35 -0.55 8.47 7.68 2w5fB1 MET 236 HA 0.05 0.25 0.84 -0.75 4.52 4.91 2w5fB1 MET 236 HB2 -0.01 0.05 0.04 -0.04 2.15 2.19 2w5fB1 MET 236 HB3 0.01 -0.01 0.01 -0.04 2.03 2.00 2w5fB1 MET 236 HG2 0.00 0.10 -0.05 -0.04 2.63 2.64 2w5fB1 MET 236 HG3 -0.02 -0.18 -0.30 -0.04 2.56 2.01 2w5fB1 MET 236 HE3 -0.08 0.02 -0.05 -0.04 2.10 1.95 2w5fB1 LYS 237 H 0.08 0.23 -0.12 -0.55 8.42 8.06 2w5fB1 LYS 237 HA 0.08 0.11 0.65 -0.75 4.32 4.40 2w5fB1 LYS 237 HB2 0.13 0.08 0.19 -0.04 1.87 2.23 2w5fB1 LYS 237 HB3 0.19 0.08 0.17 -0.04 1.79 2.19 2w5fB1 LYS 237 HG2 0.08 0.00 -0.06 -0.04 1.46 1.44 2w5fB1 LYS 237 HG3 0.12 0.00 -0.10 -0.04 1.46 1.45 2w5fB1 LYS 237 HD2 0.22 -0.08 0.15 -0.04 1.69 1.94 2w5fB1 LYS 237 HD3 0.46 -0.07 0.02 -0.04 1.68 2.05 2w5fB1 LYS 237 HE2 0.02 -0.07 -0.06 -0.04 2.99 2.83 2w5fB1 LYS 237 HE3 0.31 0.17 0.00 -0.04 2.99 3.43 2w5fB1 PRO 238 HA -0.08 0.08 0.52 -0.51 4.44 4.45 2w5fB1 PRO 238 HB2 -0.16 -0.04 0.23 -0.04 2.28 2.27 2w5fB1 PRO 238 HB3 -0.58 0.03 0.16 -0.04 2.02 1.59 2w5fB1 PRO 238 HG2 0.14 -0.05 0.03 -0.04 2.03 2.10 2w5fB1 PRO 238 HG3 0.05 0.22 0.10 -0.04 2.03 2.36 2w5fB1 PRO 238 HD2 0.18 0.18 0.22 -0.04 3.68 4.21 2w5fB1 PRO 238 HD3 0.14 0.20 0.26 -0.04 3.65 4.20 2w5fB1 ASP 239 H 0.01 0.56 -0.01 -0.55 8.40 8.42 2w5fB1 ASP 239 HA -0.04 0.10 0.51 -0.75 4.63 4.45 2w5fB1 ASP 239 HB2 0.04 -0.03 0.00 -0.04 2.71 2.69 2w5fB1 ASP 239 HB3 -0.01 -0.11 -0.33 -0.04 2.70 2.21 2w5fB1 ALA 240 H 0.06 0.27 -0.41 -0.55 8.40 7.77 2w5fB1 ALA 240 HA 0.07 0.08 0.72 -0.75 4.34 4.45 2w5fB1 ALA 240 HB3 0.06 -0.03 -0.01 -0.04 1.41 1.40 2w5fB1 THR 241 H 0.06 0.21 -0.21 -0.55 8.28 7.79 2w5fB1 THR 241 HA 0.09 0.27 1.02 -0.75 4.39 5.02 2w5fB1 THR 241 HB 0.15 -0.09 0.04 -0.04 4.32 4.38 2w5fB1 THR 241 HG23 0.08 -0.00 -0.13 -0.04 1.22 1.13 2w5fB1 LEU 242 H 0.02 0.50 0.21 -0.55 8.37 8.56 2w5fB1 LEU 242 HA 0.15 0.20 0.61 -0.75 4.35 4.56 2w5fB1 LEU 242 HB2 -0.08 -0.01 0.14 -0.04 1.64 1.65 2w5fB1 LEU 242 HB3 0.22 -0.05 -0.08 -0.04 1.64 1.69 2w5fB1 LEU 242 HG -0.55 0.01 0.12 -0.04 1.64 1.17 2w5fB1 LEU 242 HD13 -1.30 -0.04 -0.03 -0.04 0.93 -0.48 2w5fB1 LEU 242 HD23 -0.42 0.03 -0.01 -0.04 0.89 0.45 2w5fB1 VAL 243 H 0.22 0.73 0.22 -0.55 8.24 8.86 2w5fB1 VAL 243 HA 0.11 0.05 0.83 -0.75 4.13 4.37 2w5fB1 VAL 243 HB 0.06 0.02 -0.08 -0.04 2.12 2.08 2w5fB1 VAL 243 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 2w5fB1 VAL 243 HG23 0.08 0.03 -0.29 -0.04 0.95 0.73 2w5fB1 GLN 244 H -0.14 0.10 0.07 -0.55 8.47 7.95 2w5fB1 GLN 244 HA -1.44 0.09 0.34 -0.75 4.36 2.61 2w5fB1 GLN 244 HB2 -1.22 -0.03 0.07 -0.04 2.15 0.92 2w5fB1 GLN 244 HB3 -0.51 -0.08 0.16 -0.04 2.02 1.55 2w5fB1 GLN 244 HG2 -0.61 -0.01 -0.13 -0.04 2.40 1.61 2w5fB1 GLN 244 HG3 -1.49 0.09 0.04 -0.04 2.39 0.99 2w5fB1 GLN 244 HE21 -0.22 -0.25 0.10 -0.04 6.97 6.56 2w5fB1 GLN 244 HE22 -0.39 0.93 0.31 -0.04 7.69 8.50 2w5fB1 SER 245 H -0.23 0.00 -0.00 -0.55 8.46 7.68 2w5fB1 SER 245 HA -0.23 0.03 0.36 -0.75 4.49 3.90 2w5fB1 SER 245 HB2 -0.14 -0.06 0.11 -0.04 3.95 3.83 2w5fB1 SER 245 HB3 -0.10 0.04 0.05 -0.04 3.93 3.88 2w5fB1 GLY 246 H -0.20 0.10 0.20 -0.55 8.43 7.99 2w5fB1 GLY 246 HA2 -0.14 -0.03 0.34 -0.51 4.01 3.67 2w5fB1 GLY 246 HA3 -0.11 0.10 0.49 -0.51 4.01 3.98 2w5fB1 SER 247 H -0.32 0.38 -0.28 -0.55 8.46 7.69 2w5fB1 SER 247 HA -0.13 0.15 0.71 -0.75 4.49 4.46 2w5fB1 SER 247 HB2 -0.46 0.13 0.19 -0.04 3.95 3.77 2w5fB1 SER 247 HB3 -0.17 -0.03 0.01 -0.04 3.93 3.69 2w5fB1 THR 248 H -0.08 0.53 0.18 -0.55 8.28 8.37 2w5fB1 THR 248 HA -0.15 0.20 0.72 -0.75 4.39 4.41 2w5fB1 THR 248 HB 0.03 -0.10 0.13 -0.04 4.32 4.34 2w5fB1 THR 248 HG23 -0.07 0.07 -0.14 -0.04 1.22 1.04 2w5fB1 ASN 249 H 0.22 0.16 0.10 -0.55 8.53 8.47 2w5fB1 ASN 249 HA 0.27 0.11 0.27 -0.75 4.76 4.65 2w5fB1 ASN 249 HB2 0.10 -0.02 0.12 -0.04 2.88 3.04 2w5fB1 ASN 249 HB3 0.08 0.02 0.04 -0.04 2.79 2.89 2w5fB1 ASN 249 HD21 0.03 0.02 0.05 -0.04 7.03 7.08 2w5fB1 ASN 249 HD22 0.06 -0.01 0.05 -0.04 7.74 7.80 2w5fB1 THR 250 H 0.08 0.03 -0.25 -0.55 8.28 7.60 2w5fB1 THR 250 HA 0.06 0.27 0.74 -0.75 4.39 4.71 2w5fB1 THR 250 HB 0.04 0.06 0.15 -0.04 4.32 4.52 2w5fB1 THR 250 HG23 0.05 -0.02 -0.07 -0.04 1.22 1.14 2w5fB1 ASN 251 H 0.07 0.18 -0.51 -0.55 8.53 7.73 2w5fB1 ASN 251 HA 0.04 0.16 0.50 -0.75 4.76 4.71 2w5fB1 ASN 251 HB2 0.01 0.03 -0.19 -0.04 2.88 2.69 2w5fB1 ASN 251 HB3 0.00 -0.06 0.11 -0.04 2.79 2.80 2w5fB1 ASN 251 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 2w5fB1 ASN 251 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.62 2w5fB1 ILE 252 H 0.12 0.15 -0.08 -0.55 8.25 7.88 2w5fB1 ILE 252 HA 0.17 0.02 0.65 -0.75 4.18 4.27 2w5fB1 ILE 252 HB 0.27 -0.03 -0.03 -0.04 1.89 2.06 2w5fB1 ILE 252 HG12 0.25 -0.01 -0.03 -0.04 1.49 1.66 2w5fB1 ILE 252 HG13 0.44 0.08 0.10 -0.04 1.21 1.79 2w5fB1 ILE 252 HG23 0.34 0.02 -0.11 -0.04 0.93 1.14 2w5fB1 ILE 252 HD13 0.52 -0.01 -0.05 -0.04 0.88 1.29 2w5fB1 ARG 253 H 0.08 0.14 0.20 -0.55 8.46 8.34 2w5fB1 ARG 253 HA 0.06 0.07 0.50 -0.75 4.34 4.22 2w5fB1 ARG 253 HB2 0.03 0.11 0.10 -0.04 1.90 2.09 2w5fB1 ARG 253 HB3 0.04 0.02 0.01 -0.04 1.80 1.83 2w5fB1 ARG 253 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 2w5fB1 ARG 253 HG3 -0.03 0.04 -0.16 -0.04 1.67 1.48 2w5fB1 ARG 253 HD2 -0.05 -0.02 -0.04 -0.04 3.22 3.07 2w5fB1 ARG 253 HD3 -0.05 0.29 0.02 -0.04 3.22 3.43 2w5fB1 VAL 254 H 0.07 0.22 0.24 -0.55 8.24 8.22 2w5fB1 VAL 254 HA 0.14 0.33 1.01 -0.75 4.13 4.86 2w5fB1 VAL 254 HB 0.08 -0.02 -0.01 -0.04 2.12 2.13 2w5fB1 VAL 254 HG13 0.14 0.04 -0.27 -0.04 0.97 0.84 2w5fB1 VAL 254 HG23 -0.00 -0.02 -0.23 -0.04 0.95 0.66 2w5fB1 SER 255 H 0.09 0.62 0.34 -0.55 8.46 8.97 2w5fB1 SER 255 HA 0.07 0.15 0.97 -0.75 4.49 4.92 2w5fB1 SER 255 HB2 0.08 0.10 -0.15 -0.04 3.95 3.95 2w5fB1 SER 255 HB3 0.09 0.10 0.05 -0.04 3.93 4.13 2w5fB1 LEU 256 H 0.05 0.23 0.14 -0.55 8.37 8.25 2w5fB1 LEU 256 HA 0.05 0.26 0.86 -0.75 4.35 4.76 2w5fB1 LEU 256 HB2 0.09 0.05 0.03 -0.04 1.64 1.76 2w5fB1 LEU 256 HB3 0.07 -0.08 0.09 -0.04 1.64 1.68 2w5fB1 LEU 256 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 2w5fB1 LEU 256 HD13 0.09 0.00 -0.21 -0.04 0.93 0.77 2w5fB1 LEU 256 HD23 0.02 0.04 -0.10 -0.04 0.89 0.81 2w5fB1 ASN 257 H 0.08 0.16 -0.18 -0.55 8.53 8.05 2w5fB1 ASN 257 HA 0.05 0.07 0.30 -0.75 4.76 4.42 2w5fB1 ASN 257 HB2 0.12 0.06 0.08 -0.04 2.88 3.09 2w5fB1 ASN 257 HB3 0.20 0.01 -0.01 -0.04 2.79 2.95 2w5fB1 ASN 257 HD21 0.14 0.09 0.10 -0.04 7.03 7.32 2w5fB1 ASN 257 HD22 0.23 -0.01 0.01 -0.04 7.74 7.93 2w5fB1 ARG 258 H 0.07 0.29 -0.15 -0.55 8.46 8.11 2w5fB1 ARG 258 HA 0.05 0.05 0.40 -0.75 4.34 4.08 2w5fB1 ARG 258 HB2 0.04 0.25 0.12 -0.04 1.90 2.27 2w5fB1 ARG 258 HB3 0.02 -0.16 0.08 -0.04 1.80 1.70 2w5fB1 ARG 258 HG2 0.07 -0.08 0.05 -0.04 1.67 1.67 2w5fB1 ARG 258 HG3 0.06 0.25 0.13 -0.04 1.67 2.07 2w5fB1 ARG 258 HD2 0.04 -0.04 0.01 -0.04 3.22 3.19 2w5fB1 ARG 258 HD3 0.05 0.04 0.01 -0.04 3.22 3.27 2w5fB1 ALA 259 H 0.02 0.27 -0.33 -0.55 8.40 7.81 2w5fB1 ALA 259 HA -0.05 -0.01 0.62 -0.75 4.34 4.15 2w5fB1 ALA 259 HB3 -0.03 0.05 -0.05 -0.04 1.41 1.34 2w5fB1 ALA 260 H 0.01 0.38 -0.23 -0.55 8.40 8.01 2w5fB1 ALA 260 HA -0.11 0.01 0.20 -0.75 4.34 3.69 2w5fB1 ALA 260 HB3 0.09 0.02 -0.04 -0.04 1.41 1.44 2w5fB1 SER 261 H -0.04 0.19 -0.14 -0.55 8.46 7.93 2w5fB1 SER 261 HA 0.03 0.10 0.47 -0.75 4.49 4.34 2w5fB1 SER 261 HB2 -0.08 0.04 0.08 -0.04 3.95 3.94 2w5fB1 SER 261 HB3 -0.04 0.06 0.17 -0.04 3.93 4.08 2w5fB1 ILE 262 H -0.10 0.15 -0.26 -0.55 8.25 7.49 2w5fB1 ILE 262 HA -0.04 0.07 0.51 -0.75 4.18 3.96 2w5fB1 ILE 262 HB -0.09 0.11 0.08 -0.04 1.89 1.95 2w5fB1 ILE 262 HG12 -0.23 -0.01 -0.11 -0.04 1.49 1.10 2w5fB1 ILE 262 HG13 -0.20 -0.02 -0.09 -0.04 1.21 0.86 2w5fB1 ILE 262 HG23 -0.04 0.01 -0.22 -0.04 0.93 0.64 2w5fB1 ILE 262 HD13 -0.14 -0.03 -0.21 -0.04 0.88 0.46 2w5fB1 LEU 263 H -0.16 0.60 -0.04 -0.55 8.37 8.22 2w5fB1 LEU 263 HA -0.13 0.06 0.31 -0.75 4.35 3.84 2w5fB1 LEU 263 HB2 -0.77 0.02 0.02 -0.04 1.64 0.87 2w5fB1 LEU 263 HB3 -0.55 0.03 -0.02 -0.04 1.64 1.05 2w5fB1 LEU 263 HG -0.15 0.10 -0.07 -0.04 1.64 1.48 2w5fB1 LEU 263 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.72 2w5fB1 LEU 263 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 2w5fB1 ASN 264 H -0.23 0.63 -0.15 -0.55 8.53 8.24 2w5fB1 ASN 264 HA 0.09 -0.01 0.42 -0.75 4.76 4.50 2w5fB1 ASN 264 HB2 0.18 -0.05 0.06 -0.04 2.88 3.02 2w5fB1 ASN 264 HB3 0.16 0.11 0.06 -0.04 2.79 3.08 2w5fB1 ASN 264 HD21 0.17 0.01 -0.18 -0.04 7.03 6.99 2w5fB1 ASN 264 HD22 0.27 0.06 -0.19 -0.04 7.74 7.83 2w5fB1 PHE 265 H 0.25 0.47 -0.18 -0.55 8.34 8.33 2w5fB1 PHE 265 HA 0.21 0.03 0.43 -0.75 4.62 4.53 2w5fB1 PHE 265 HB2 0.28 -0.03 0.10 -0.04 3.15 3.46 2w5fB1 PHE 265 HB3 0.09 0.06 0.18 -0.04 3.06 3.35 2w5fB1 PHE 265 HD2 0.21 -0.01 -0.09 -0.04 7.28 7.35 2w5fB1 PHE 265 HE2 0.05 0.01 -0.10 -0.04 7.38 7.29 2w5fB1 PHE 265 HZ 0.01 0.05 -0.06 -0.04 7.32 7.28 2w5fB1 CYS 266 H 0.10 0.55 -0.21 -0.55 8.50 8.39 2w5fB1 CYS 266 HA -0.23 0.03 0.34 -0.75 4.58 3.97 2w5fB1 CYS 266 HB2 0.00 -0.00 0.07 -0.04 2.97 3.00 2w5fB1 CYS 266 HB3 -0.00 0.29 -0.09 -0.04 2.97 3.13 2w5fB1 ALA 267 H -0.01 0.60 -0.06 -0.55 8.40 8.39 2w5fB1 ALA 267 HA 0.02 0.07 0.33 -0.75 4.34 4.00 2w5fB1 ALA 267 HB3 0.13 -0.03 0.01 -0.04 1.41 1.48 2w5fB1 GLN 268 H -0.00 0.51 -0.25 -0.55 8.47 8.18 2w5fB1 GLN 268 HA 0.00 0.01 0.44 -0.75 4.36 4.06 2w5fB1 GLN 268 HB2 0.02 0.12 0.10 -0.04 2.15 2.34 2w5fB1 GLN 268 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.00 2w5fB1 GLN 268 HG2 0.04 -0.07 0.02 -0.04 2.40 2.35 2w5fB1 GLN 268 HG3 0.09 0.11 0.06 -0.04 2.39 2.62 2w5fB1 GLN 268 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.88 2w5fB1 GLN 268 HE22 0.03 -0.10 0.02 -0.04 7.69 7.60 2w5fB1 ASN 269 H -0.17 0.31 -0.49 -0.55 8.53 7.63 2w5fB1 ASN 269 HA -0.10 0.18 0.93 -0.75 4.76 5.02 2w5fB1 ASN 269 HB2 -0.55 0.09 0.05 -0.04 2.88 2.43 2w5fB1 ASN 269 HB3 -0.22 -0.01 0.13 -0.04 2.79 2.65 2w5fB1 ASN 269 HD21 -0.03 -0.10 -0.07 -0.04 7.03 6.78 2w5fB1 ASN 269 HD22 -0.70 0.45 0.05 -0.04 7.74 7.49 2w5fB1 ASN 270 H -0.06 0.25 -0.21 -0.55 8.53 7.96 2w5fB1 ASN 270 HA -0.03 0.02 0.31 -0.75 4.76 4.30 2w5fB1 ASN 270 HB2 -0.03 -0.06 -0.16 -0.04 2.88 2.58 2w5fB1 ASN 270 HB3 -0.04 0.09 0.10 -0.04 2.79 2.91 2w5fB1 ASN 270 HD21 -0.03 0.12 0.12 -0.04 7.03 7.20 2w5fB1 ASN 270 HD22 -0.04 -0.12 0.09 -0.04 7.74 7.63 2w5fB1 ILE 271 H -0.08 0.48 -0.10 -0.55 8.25 8.00 2w5fB1 ILE 271 HA -0.03 0.21 0.87 -0.75 4.18 4.49 2w5fB1 ILE 271 HB -0.07 -0.16 0.02 -0.04 1.89 1.64 2w5fB1 ILE 271 HG12 0.01 0.16 -0.03 -0.04 1.49 1.59 2w5fB1 ILE 271 HG13 -0.09 0.18 -0.35 -0.04 1.21 0.90 2w5fB1 ILE 271 HG23 0.06 -0.03 -0.41 -0.04 0.93 0.50 2w5fB1 ILE 271 HD13 -0.09 -0.05 -0.16 -0.04 0.88 0.54 2w5fB1 ALA 272 H -0.06 0.50 0.19 -0.55 8.40 8.48 2w5fB1 ALA 272 HA 0.03 0.13 0.70 -0.75 4.34 4.46 2w5fB1 ALA 272 HB3 -0.25 0.01 0.16 -0.04 1.41 1.29 2w5fB1 VAL 273 H 0.21 0.66 0.39 -0.55 8.24 8.96 2w5fB1 VAL 273 HA 0.11 0.27 1.06 -0.75 4.13 4.82 2w5fB1 VAL 273 HB 0.05 0.01 0.01 -0.04 2.12 2.15 2w5fB1 VAL 273 HG13 -0.05 -0.04 -0.33 -0.04 0.97 0.50 2w5fB1 VAL 273 HG23 0.02 0.01 -0.22 -0.04 0.95 0.71 2w5fB1 ARG 274 H 0.04 0.46 0.19 -0.55 8.46 8.59 2w5fB1 ARG 274 HA -0.28 0.19 0.80 -0.75 4.34 4.29 2w5fB1 ARG 274 HB2 -0.10 -0.07 0.01 -0.04 1.90 1.70 2w5fB1 ARG 274 HB3 -0.22 -0.01 -0.18 -0.04 1.80 1.35 2w5fB1 ARG 274 HG2 -0.56 0.05 -0.18 -0.04 1.67 0.94 2w5fB1 ARG 274 HG3 0.06 0.01 -0.19 -0.04 1.67 1.50 2w5fB1 ARG 274 HD2 -0.05 0.01 -0.23 -0.04 3.22 2.91 2w5fB1 ARG 274 HD3 -0.10 -0.01 -0.19 -0.04 3.22 2.88 2w5fB1 GLY 275 H -0.41 0.72 0.24 -0.55 8.43 8.43 2w5fB1 GLY 275 HA2 -0.58 0.00 0.58 -0.51 4.01 3.50 2w5fB1 GLY 275 HA3 -2.10 0.08 0.32 -0.51 4.01 1.80 2w5fB1 HIS 276 H -0.20 0.20 0.03 -0.55 8.41 7.90 2w5fB1 HIS 276 HA -0.12 0.05 0.66 -0.75 4.63 4.47 2w5fB1 HIS 276 HB2 -0.10 0.05 -0.30 -0.04 3.26 2.87 2w5fB1 HIS 276 HB3 -0.05 0.02 0.04 -0.04 3.20 3.16 2w5fB1 HIS 276 HD2 0.03 0.06 -0.18 -0.04 6.97 6.84 2w5fB1 HIS 276 HE1 -0.58 -0.09 -0.12 -0.04 7.75 6.91 2w5fB1 THR 277 H -0.02 0.43 0.02 -0.55 8.28 8.15 2w5fB1 THR 277 HA 0.01 0.16 0.23 -0.75 4.39 4.03 2w5fB1 THR 277 HB -1.01 -0.07 -0.05 -0.04 4.32 3.14 2w5fB1 THR 277 HG23 -0.40 -0.01 -0.23 -0.04 1.22 0.54 2w5fB1 LEU 278 H 0.09 0.51 0.17 -0.55 8.37 8.59 2w5fB1 LEU 278 HA 0.25 0.10 0.47 -0.75 4.35 4.42 2w5fB1 LEU 278 HB2 -0.07 0.21 0.25 -0.04 1.64 1.99 2w5fB1 LEU 278 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 2w5fB1 LEU 278 HG -0.47 -0.06 -0.07 -0.04 1.64 1.00 2w5fB1 LEU 278 HD13 -0.33 -0.00 -0.02 -0.04 0.93 0.53 2w5fB1 LEU 278 HD23 -0.57 0.01 -0.07 -0.04 0.89 0.22 2w5fB1 VAL 279 H 0.03 0.18 -0.10 -0.55 8.24 7.80 2w5fB1 VAL 279 HA 0.16 0.16 0.89 -0.75 4.13 4.59 2w5fB1 VAL 279 HB -0.12 0.01 0.24 -0.04 2.12 2.21 2w5fB1 VAL 279 HG13 -0.96 -0.03 -0.14 -0.04 0.97 -0.21 2w5fB1 VAL 279 HG23 -0.20 0.01 -0.17 -0.04 0.95 0.54 2w5fB1 TRP 280 H 0.53 0.40 0.16 -0.55 7.97 8.51 2w5fB1 TRP 280 HA 0.10 0.20 0.66 -0.75 4.62 4.83 2w5fB1 TRP 280 HB2 -0.04 0.02 -0.31 -0.04 3.23 2.86 2w5fB1 TRP 280 HB3 0.01 0.21 -0.05 -0.04 3.23 3.36 2w5fB1 TRP 280 HD1 0.05 0.30 0.09 -0.04 7.22 7.62 2w5fB1 TRP 280 HE1 -0.04 0.02 -0.05 -0.04 10.20 10.08 2w5fB1 TRP 280 HE3 -0.08 0.13 -0.15 -0.04 7.59 7.45 2w5fB1 TRP 280 HZ2 -0.09 -0.01 -0.05 -0.04 7.44 7.24 2w5fB1 TRP 280 HZ3 -0.02 0.02 -0.11 -0.04 7.13 6.98 2w5fB1 TRP 280 HH2 -0.06 0.00 -0.06 -0.04 7.19 7.03 2w5fB1 HIS 281 H 0.29 0.25 0.13 -0.55 8.41 8.53 2w5fB1 HIS 281 HA 0.17 0.04 0.67 -0.75 4.63 4.75 2w5fB1 HIS 281 HB2 -0.07 0.23 0.19 -0.04 3.26 3.58 2w5fB1 HIS 281 HB3 0.15 -0.07 0.10 -0.04 3.20 3.33 2w5fB1 HIS 281 HD2 -0.19 -0.08 -0.22 -0.04 6.97 6.43 2w5fB1 HIS 281 HE1 0.51 0.02 0.05 -0.04 7.75 8.29 2w5fB1 SER 282 H -1.89 0.02 -0.22 -0.55 8.46 5.83 2w5fB1 SER 282 HA -0.66 0.18 0.86 -0.75 4.49 4.12 2w5fB1 SER 282 HB2 -1.40 -0.01 -0.03 -0.04 3.95 2.47 2w5fB1 SER 282 HB3 -3.42 0.04 -0.02 -0.04 3.93 0.48 2w5fB1 GLN 283 H -0.37 0.10 0.11 -0.55 8.47 7.77 2w5fB1 GLN 283 HA -0.06 0.01 0.29 -0.75 4.36 3.85 2w5fB1 GLN 283 HB2 0.18 0.08 -0.21 -0.04 2.15 2.16 2w5fB1 GLN 283 HB3 0.12 -0.03 0.17 -0.04 2.02 2.23 2w5fB1 GLN 283 HG2 0.02 0.02 0.04 -0.04 2.40 2.45 2w5fB1 GLN 283 HG3 -0.13 -0.07 0.01 -0.04 2.39 2.15 2w5fB1 GLN 283 HE21 0.18 0.00 0.01 -0.04 6.97 7.12 2w5fB1 GLN 283 HE22 0.12 -0.00 0.00 -0.04 7.69 7.77 2w5fB1 THR 284 H -0.04 0.19 -0.27 -0.55 8.28 7.62 2w5fB1 THR 284 HA -0.08 0.09 0.68 -0.75 4.39 4.32 2w5fB1 THR 284 HB 0.22 -0.03 -0.09 -0.04 4.32 4.38 2w5fB1 THR 284 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 2w5fB1 PRO 285 HA -0.04 0.01 0.35 -0.51 4.44 4.26 2w5fB1 PRO 285 HB2 -1.69 -0.07 -0.08 -0.04 2.28 0.39 2w5fB1 PRO 285 HB3 -0.20 0.03 0.05 -0.04 2.02 1.86 2w5fB1 PRO 285 HG2 -0.46 0.14 -0.02 -0.04 2.03 1.65 2w5fB1 PRO 285 HG3 -0.07 0.08 0.03 -0.04 2.03 2.03 2w5fB1 PRO 285 HD2 -0.62 0.15 0.04 -0.04 3.68 3.21 2w5fB1 PRO 285 HD3 -0.23 0.11 -0.08 -0.04 3.65 3.41 2w5fB1 GLN 286 H -0.14 0.12 0.17 -0.55 8.47 8.08 2w5fB1 GLN 286 HA -0.17 0.15 0.45 -0.75 4.36 4.05 2w5fB1 GLN 286 HB2 -0.77 -0.01 0.16 -0.04 2.15 1.49 2w5fB1 GLN 286 HB3 -0.30 -0.07 0.10 -0.04 2.02 1.70 2w5fB1 GLN 286 HG2 -0.59 0.07 -0.02 -0.04 2.40 1.82 2w5fB1 GLN 286 HG3 -0.96 -0.02 0.05 -0.04 2.39 1.42 2w5fB1 GLN 286 HE21 -0.25 -0.03 -0.01 -0.04 6.97 6.64 2w5fB1 GLN 286 HE22 -0.58 -0.01 -0.01 -0.04 7.69 7.05 2w5fB1 TRP 287 H -0.02 0.04 -0.24 -0.55 7.97 7.20 2w5fB1 TRP 287 HA -0.16 0.18 -0.13 -0.75 4.62 3.75 2w5fB1 TRP 287 HB2 0.01 0.07 -0.68 -0.04 3.23 2.58 2w5fB1 TRP 287 HB3 -0.05 -0.18 -0.33 -0.04 3.23 2.63 2w5fB1 TRP 287 HD1 -0.01 -0.08 -0.04 -0.04 7.22 7.05 2w5fB1 TRP 287 HE1 0.00 0.04 -0.05 -0.04 10.20 10.15 2w5fB1 TRP 287 HE3 0.27 -0.03 -0.55 -0.04 7.59 7.24 2w5fB1 TRP 287 HZ2 -0.02 0.06 -0.32 -0.04 7.44 7.12 2w5fB1 TRP 287 HZ3 0.44 0.06 -0.12 -0.04 7.13 7.46 2w5fB1 TRP 287 HH2 0.03 0.10 -0.31 -0.04 7.19 6.97 2w5fB1 PHE 288 H -0.69 0.26 -0.78 -0.55 8.34 6.58 2w5fB1 PHE 288 HA -0.44 0.09 0.26 -0.75 4.62 3.78 2w5fB1 PHE 288 HB2 -1.40 -0.07 -0.03 -0.04 3.15 1.61 2w5fB1 PHE 288 HB3 -1.24 0.15 -0.05 -0.04 3.06 1.88 2w5fB1 PHE 288 HD2 -0.73 -0.00 -0.05 -0.04 7.28 6.45 2w5fB1 PHE 288 HE2 0.05 0.02 -0.02 -0.04 7.38 7.38 2w5fB1 PHE 288 HZ 0.05 0.08 -0.12 -0.04 7.32 7.29 2w5fB1 PHE 289 H -0.24 0.49 -0.38 -0.55 8.34 7.66 2w5fB1 PHE 289 HA -0.38 0.13 0.68 -0.75 4.62 4.29 2w5fB1 PHE 289 HB2 -0.17 0.10 0.02 -0.04 3.15 3.06 2w5fB1 PHE 289 HB3 0.09 -0.05 0.12 -0.04 3.06 3.18 2w5fB1 PHE 289 HD2 -0.39 0.05 -0.02 -0.04 7.28 6.88 2w5fB1 PHE 289 HE2 -1.41 0.02 -0.17 -0.04 7.38 5.77 2w5fB1 PHE 289 HZ -0.56 0.03 -0.07 -0.04 7.32 6.68 2w5fB1 LYS 290 H -0.22 0.43 -0.36 -0.55 8.42 7.72 2w5fB1 LYS 290 HA -0.23 0.34 0.69 -0.75 4.32 4.36 2w5fB1 LYS 290 HB2 -0.15 -0.02 -0.06 -0.04 1.87 1.60 2w5fB1 LYS 290 HB3 -0.24 -0.27 -0.24 -0.04 1.79 1.00 2w5fB1 LYS 290 HG2 -0.35 0.10 -0.31 -0.04 1.46 0.86 2w5fB1 LYS 290 HG3 -0.37 0.10 -0.30 -0.04 1.46 0.85 2w5fB1 LYS 290 HD2 -0.73 0.00 -0.79 -0.04 1.69 0.13 2w5fB1 LYS 290 HD3 -0.83 -0.00 -0.62 -0.04 1.68 0.19 2w5fB1 LYS 290 HE2 -3.09 -0.09 -0.12 -0.04 2.99 -0.35 2w5fB1 LYS 290 HE3 -1.23 -0.06 -0.12 -0.04 2.99 1.54 2w5fB1 ASP 291 H -0.16 0.57 0.20 -0.55 8.40 8.47 2w5fB1 ASP 291 HA -0.21 0.07 0.18 -0.75 4.63 3.92 2w5fB1 ASP 291 HB2 -0.07 0.02 0.06 -0.04 2.71 2.68 2w5fB1 ASP 291 HB3 -0.08 0.08 0.07 -0.04 2.70 2.73 2w5fB1 ASN 292 H -0.10 -0.03 -0.08 -0.55 8.53 7.76 2w5fB1 ASN 292 HA 0.05 0.25 0.69 -0.75 4.76 4.99 2w5fB1 ASN 292 HB2 0.01 0.07 0.13 -0.04 2.88 3.05 2w5fB1 ASN 292 HB3 -0.02 0.01 0.05 -0.04 2.79 2.78 2w5fB1 ASN 292 HD21 -0.05 -0.02 -0.12 -0.04 7.03 6.80 2w5fB1 ASN 292 HD22 -0.03 0.08 -0.03 -0.04 7.74 7.71 2w5fB1 PHE 293 H -0.29 0.50 -0.44 -0.55 8.34 7.56 2w5fB1 PHE 293 HA 0.22 0.29 0.25 -0.75 4.62 4.62 2w5fB1 PHE 293 HB2 -0.09 0.11 -0.09 -0.04 3.15 3.04 2w5fB1 PHE 293 HB3 -0.21 -0.07 0.17 -0.04 3.06 2.90 2w5fB1 PHE 293 HD2 0.24 -0.07 -0.17 -0.04 7.28 7.24 2w5fB1 PHE 293 HE2 0.15 -0.06 -0.11 -0.04 7.38 7.32 2w5fB1 PHE 293 HZ 0.06 -0.15 -0.57 -0.04 7.32 6.62 2w5fB1 GLN 294 H 0.02 0.02 -0.37 -0.55 8.47 7.60 2w5fB1 GLN 294 HA 0.03 0.21 0.79 -0.75 4.36 4.63 2w5fB1 GLN 294 HB2 -0.04 -0.13 -0.15 -0.04 2.15 1.79 2w5fB1 GLN 294 HB3 -0.03 -0.04 0.00 -0.04 2.02 1.92 2w5fB1 GLN 294 HG2 0.01 0.28 -0.59 -0.04 2.40 2.05 2w5fB1 GLN 294 HG3 -0.02 -0.03 -0.14 -0.04 2.39 2.16 2w5fB1 GLN 294 HE21 -0.07 -0.03 -0.00 -0.04 6.97 6.83 2w5fB1 GLN 294 HE22 -0.08 0.13 0.03 -0.04 7.69 7.73 2w5fB1 ASP 295 H 0.05 0.21 0.08 -0.55 8.40 8.19 2w5fB1 ASP 295 HA -0.05 -0.03 0.09 -0.75 4.63 3.89 2w5fB1 ASP 295 HB2 -0.02 0.04 0.09 -0.04 2.71 2.78 2w5fB1 ASP 295 HB3 -0.10 0.07 0.01 -0.04 2.70 2.64 2w5fB1 ASN 296 H -0.07 0.01 -0.33 -0.55 8.53 7.59 2w5fB1 ASN 296 HA -0.19 0.29 0.77 -0.75 4.76 4.88 2w5fB1 ASN 296 HB2 -0.08 0.06 0.13 -0.04 2.88 2.94 2w5fB1 ASN 296 HB3 -0.08 -0.03 -0.03 -0.04 2.79 2.61 2w5fB1 ASN 296 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.92 2w5fB1 ASN 296 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.67 2w5fB1 GLY 297 H -0.15 0.33 -0.44 -0.55 8.43 7.61 2w5fB1 GLY 297 HA2 -0.11 0.11 0.49 -0.51 4.01 3.99 2w5fB1 GLY 297 HA3 -0.14 -0.16 0.26 -0.51 4.01 3.45 2w5fB1 ASN 298 H -0.12 0.00 0.15 -0.55 8.53 8.02 2w5fB1 ASN 298 HA -0.17 0.18 0.64 -0.75 4.76 4.66 2w5fB1 ASN 298 HB2 -0.05 -0.09 0.09 -0.04 2.88 2.79 2w5fB1 ASN 298 HB3 -0.00 0.13 0.04 -0.04 2.79 2.92 2w5fB1 ASN 298 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 2w5fB1 ASN 298 HD22 -0.02 0.05 0.00 -0.04 7.74 7.73 2w5fB1 TRP 299 H -0.03 0.12 0.15 -0.55 7.97 7.66 2w5fB1 TRP 299 HA -0.08 0.21 0.49 -0.75 4.62 4.48 2w5fB1 TRP 299 HB2 -0.07 -0.04 0.13 -0.04 3.23 3.20 2w5fB1 TRP 299 HB3 -0.10 0.11 0.05 -0.04 3.23 3.25 2w5fB1 TRP 299 HD1 -0.05 -0.03 0.07 -0.04 7.22 7.17 2w5fB1 TRP 299 HE1 -0.06 -0.01 -0.00 -0.04 10.20 10.09 2w5fB1 TRP 299 HE3 -0.13 0.11 0.03 -0.04 7.59 7.56 2w5fB1 TRP 299 HZ2 -0.08 -0.03 -0.05 -0.04 7.44 7.24 2w5fB1 TRP 299 HZ3 -0.45 -0.04 0.03 -0.04 7.13 6.63 2w5fB1 TRP 299 HH2 -0.14 -0.05 -0.11 -0.04 7.19 6.85 2w5fB1 VAL 300 H 0.07 0.59 0.32 -0.55 8.24 8.67 2w5fB1 VAL 300 HA -0.02 0.03 0.54 -0.75 4.13 3.93 2w5fB1 VAL 300 HB -0.08 -0.16 0.08 -0.04 2.12 1.92 2w5fB1 VAL 300 HG13 -0.17 0.02 -0.29 -0.04 0.97 0.49 2w5fB1 VAL 300 HG23 -0.09 0.07 -0.10 -0.04 0.95 0.79 2w5fB1 SER 301 H -0.03 0.04 0.18 -0.55 8.46 8.10 2w5fB1 SER 301 HA -0.04 0.26 0.63 -0.75 4.49 4.58 2w5fB1 SER 301 HB2 -0.01 0.00 0.19 -0.04 3.95 4.09 2w5fB1 SER 301 HB3 -0.01 0.13 0.17 -0.04 3.93 4.17 2w5fB1 GLN 302 H -0.08 0.25 0.18 -0.55 8.47 8.28 2w5fB1 GLN 302 HA -0.35 0.10 0.47 -0.75 4.36 3.82 2w5fB1 GLN 302 HB2 -0.01 -0.02 0.13 -0.04 2.15 2.21 2w5fB1 GLN 302 HB3 0.03 0.02 0.01 -0.04 2.02 2.03 2w5fB1 GLN 302 HG2 -0.54 -0.04 -0.09 -0.04 2.40 1.69 2w5fB1 GLN 302 HG3 -0.15 0.10 0.12 -0.04 2.39 2.42 2w5fB1 GLN 302 HE21 0.08 0.02 0.04 -0.04 6.97 7.07 2w5fB1 GLN 302 HE22 -0.01 0.15 0.09 -0.04 7.69 7.89 2w5fB1 SER 303 H 0.01 0.10 -0.12 -0.55 8.46 7.91 2w5fB1 SER 303 HA 0.09 0.14 0.43 -0.75 4.49 4.39 2w5fB1 SER 303 HB2 0.03 -0.07 0.07 -0.04 3.95 3.93 2w5fB1 SER 303 HB3 0.04 0.08 -0.07 -0.04 3.93 3.94 2w5fB1 VAL 304 H -0.00 0.05 -0.22 -0.55 8.24 7.52 2w5fB1 VAL 304 HA 0.02 0.12 0.53 -0.75 4.13 4.04 2w5fB1 VAL 304 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 2w5fB1 VAL 304 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.78 2w5fB1 VAL 304 HG23 -0.00 0.01 0.05 -0.04 0.95 0.96 2w5fB1 MET 305 H -0.03 0.50 -0.19 -0.55 8.47 8.20 2w5fB1 MET 305 HA -0.08 0.00 0.36 -0.75 4.52 4.05 2w5fB1 MET 305 HB2 -0.11 0.00 0.02 -0.04 2.15 2.02 2w5fB1 MET 305 HB3 -0.07 0.00 0.05 -0.04 2.03 1.97 2w5fB1 MET 305 HG2 0.06 0.00 -0.02 -0.04 2.63 2.63 2w5fB1 MET 305 HG3 0.47 -0.05 -0.06 -0.04 2.56 2.88 2w5fB1 MET 305 HE3 -0.27 -0.02 0.03 -0.04 2.10 1.80 2w5fB1 ASP 306 H 0.17 0.56 -0.21 -0.55 8.40 8.37 2w5fB1 ASP 306 HA 0.41 0.01 0.54 -0.75 4.63 4.83 2w5fB1 ASP 306 HB2 0.19 0.15 0.14 -0.04 2.71 3.15 2w5fB1 ASP 306 HB3 0.30 0.01 -0.01 -0.04 2.70 2.95 2w5fB1 GLN 307 H 0.09 0.31 -0.26 -0.55 8.47 8.06 2w5fB1 GLN 307 HA 0.03 0.03 0.48 -0.75 4.36 4.15 2w5fB1 GLN 307 HB2 0.05 0.14 0.20 -0.04 2.15 2.49 2w5fB1 GLN 307 HB3 0.06 0.04 -0.13 -0.04 2.02 1.95 2w5fB1 GLN 307 HG2 0.06 -0.01 0.03 -0.04 2.40 2.43 2w5fB1 GLN 307 HG3 0.07 0.12 0.10 -0.04 2.39 2.64 2w5fB1 GLN 307 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.91 2w5fB1 GLN 307 HE22 0.05 0.03 -0.02 -0.04 7.69 7.71 2w5fB1 ARG 308 H 0.04 0.29 -0.05 -0.55 8.46 8.20 2w5fB1 ARG 308 HA 0.15 0.14 0.47 -0.75 4.34 4.35 2w5fB1 ARG 308 HB2 -0.24 -0.02 0.15 -0.04 1.90 1.75 2w5fB1 ARG 308 HB3 -0.19 -0.02 0.05 -0.04 1.80 1.60 2w5fB1 ARG 308 HG2 0.10 0.03 0.07 -0.04 1.67 1.83 2w5fB1 ARG 308 HG3 -0.05 0.14 0.08 -0.04 1.67 1.79 2w5fB1 ARG 308 HD2 -0.44 -0.00 -0.02 -0.04 3.22 2.72 2w5fB1 ARG 308 HD3 -0.25 0.04 -0.00 -0.04 3.22 2.96 2w5fB1 LEU 309 H 0.20 0.74 0.01 -0.55 8.37 8.78 2w5fB1 LEU 309 HA 0.50 0.02 0.51 -0.75 4.35 4.63 2w5fB1 LEU 309 HB2 0.60 -0.03 0.11 -0.04 1.64 2.28 2w5fB1 LEU 309 HB3 0.40 0.06 0.17 -0.04 1.64 2.23 2w5fB1 LEU 309 HG 0.47 0.04 -0.24 -0.04 1.64 1.87 2w5fB1 LEU 309 HD13 0.23 -0.02 0.02 -0.04 0.93 1.12 2w5fB1 LEU 309 HD23 0.29 -0.03 -0.07 -0.04 0.89 1.03 2w5fB1 GLU 310 H -0.12 0.65 -0.09 -0.55 8.60 8.49 2w5fB1 GLU 310 HA -0.45 -0.01 0.39 -0.75 4.29 3.47 2w5fB1 GLU 310 HB2 -1.50 -0.01 0.14 -0.04 2.09 0.67 2w5fB1 GLU 310 HB3 -0.29 0.09 0.16 -0.04 1.99 1.91 2w5fB1 GLU 310 HG2 -0.10 0.01 -0.22 -0.04 2.34 1.99 2w5fB1 GLU 310 HG3 -0.12 -0.03 0.08 -0.04 2.34 2.22 2w5fB1 SER 311 H 0.02 0.56 -0.21 -0.55 8.46 8.28 2w5fB1 SER 311 HA -0.06 0.03 0.39 -0.75 4.49 4.09 2w5fB1 SER 311 HB2 0.05 0.13 0.06 -0.04 3.95 4.15 2w5fB1 SER 311 HB3 0.14 0.07 0.15 -0.04 3.93 4.26 2w5fB1 TYR 312 H 0.29 0.70 -0.04 -0.55 8.29 8.69 2w5fB1 TYR 312 HA 0.05 0.03 0.39 -0.75 4.56 4.28 2w5fB1 TYR 312 HB2 0.24 -0.01 0.13 -0.04 3.06 3.38 2w5fB1 TYR 312 HB3 0.24 0.08 0.20 -0.04 2.98 3.47 2w5fB1 TYR 312 HD2 0.03 0.03 -0.03 -0.04 7.15 7.14 2w5fB1 TYR 312 HE2 -0.04 0.03 -0.00 -0.04 6.85 6.79 2w5fB1 ILE 313 H 0.09 0.53 -0.18 -0.55 8.25 8.13 2w5fB1 ILE 313 HA -0.32 -0.02 0.40 -0.75 4.18 3.48 2w5fB1 ILE 313 HB 0.14 0.12 0.12 -0.04 1.89 2.23 2w5fB1 ILE 313 HG12 0.00 -0.07 0.02 -0.04 1.49 1.40 2w5fB1 ILE 313 HG13 0.21 0.06 0.08 -0.04 1.21 1.51 2w5fB1 ILE 313 HG23 0.29 -0.01 -0.26 -0.04 0.93 0.92 2w5fB1 ILE 313 HD13 0.20 -0.01 -0.01 -0.04 0.88 1.01 2w5fB1 LYS 314 H -0.20 0.69 -0.00 -0.55 8.42 8.35 2w5fB1 LYS 314 HA -0.60 0.03 0.46 -0.75 4.32 3.46 2w5fB1 LYS 314 HB2 -1.09 0.04 0.14 -0.04 1.87 0.92 2w5fB1 LYS 314 HB3 -0.34 0.08 0.19 -0.04 1.79 1.68 2w5fB1 LYS 314 HG2 -0.29 -0.04 -0.22 -0.04 1.46 0.87 2w5fB1 LYS 314 HG3 -0.83 0.00 0.04 -0.04 1.46 0.62 2w5fB1 LYS 314 HD2 -0.37 -0.00 -0.00 -0.04 1.69 1.27 2w5fB1 LYS 314 HD3 -0.19 0.00 0.00 -0.04 1.68 1.45 2w5fB1 LYS 314 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 2w5fB1 LYS 314 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2w5fB1 ASN 315 H -0.16 0.64 -0.21 -0.55 8.53 8.25 2w5fB1 ASN 315 HA -0.08 -0.01 0.37 -0.75 4.76 4.29 2w5fB1 ASN 315 HB2 -0.05 0.13 0.14 -0.04 2.88 3.06 2w5fB1 ASN 315 HB3 -0.03 -0.11 0.06 -0.04 2.79 2.67 2w5fB1 ASN 315 HD21 0.01 -0.16 -0.05 -0.04 7.03 6.79 2w5fB1 ASN 315 HD22 0.04 0.70 0.05 -0.04 7.74 8.49 2w5fB1 MET 316 H -0.34 0.61 -0.12 -0.55 8.47 8.08 2w5fB1 MET 316 HA -0.21 -0.04 0.42 -0.75 4.52 3.94 2w5fB1 MET 316 HB2 -0.65 0.14 0.19 -0.04 2.15 1.78 2w5fB1 MET 316 HB3 -0.50 -0.09 -0.03 -0.04 2.03 1.37 2w5fB1 MET 316 HG2 -1.19 0.19 0.03 -0.04 2.63 1.62 2w5fB1 MET 316 HG3 -0.78 -0.04 -0.05 -0.04 2.56 1.64 2w5fB1 MET 316 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.98 2w5fB1 PHE 317 H -0.14 0.60 -0.10 -0.55 8.34 8.15 2w5fB1 PHE 317 HA -0.00 -0.04 0.39 -0.75 4.62 4.21 2w5fB1 PHE 317 HB2 -0.02 0.12 0.06 -0.04 3.15 3.27 2w5fB1 PHE 317 HB3 0.03 0.11 -0.03 -0.04 3.06 3.13 2w5fB1 PHE 317 HD2 0.00 0.06 -0.04 -0.04 7.28 7.26 2w5fB1 PHE 317 HE2 -0.03 -0.05 -0.04 -0.04 7.38 7.23 2w5fB1 PHE 317 HZ -0.29 -0.07 -0.08 -0.04 7.32 6.84 2w5fB1 ALA 318 H 0.03 0.56 -0.14 -0.55 8.40 8.30 2w5fB1 ALA 318 HA 0.06 0.06 0.51 -0.75 4.34 4.23 2w5fB1 ALA 318 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2w5fB1 GLU 319 H -0.02 0.61 -0.15 -0.55 8.60 8.49 2w5fB1 GLU 319 HA -0.05 0.02 0.44 -0.75 4.29 3.95 2w5fB1 GLU 319 HB2 -0.03 0.18 0.14 -0.04 2.09 2.35 2w5fB1 GLU 319 HB3 -0.03 -0.15 -0.03 -0.04 1.99 1.74 2w5fB1 GLU 319 HG2 -0.01 0.16 0.08 -0.04 2.34 2.52 2w5fB1 GLU 319 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.24 2w5fB1 ILE 320 H 0.02 0.57 -0.09 -0.55 8.25 8.20 2w5fB1 ILE 320 HA 0.11 -0.08 0.49 -0.75 4.18 3.95 2w5fB1 ILE 320 HB 0.13 0.16 0.12 -0.04 1.89 2.25 2w5fB1 ILE 320 HG12 0.06 -0.13 -0.00 -0.04 1.49 1.39 2w5fB1 ILE 320 HG13 0.02 0.08 0.07 -0.04 1.21 1.33 2w5fB1 ILE 320 HG23 0.14 -0.01 -0.10 -0.04 0.93 0.93 2w5fB1 ILE 320 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 2w5fB1 GLN 321 H 0.08 0.53 -0.23 -0.55 8.47 8.30 2w5fB1 GLN 321 HA 0.07 0.06 0.32 -0.75 4.36 4.06 2w5fB1 GLN 321 HB2 0.10 0.02 0.12 -0.04 2.15 2.35 2w5fB1 GLN 321 HB3 0.07 0.11 0.17 -0.04 2.02 2.32 2w5fB1 GLN 321 HG2 0.06 -0.02 0.01 -0.04 2.40 2.41 2w5fB1 GLN 321 HG3 0.04 -0.01 -0.17 -0.04 2.39 2.22 2w5fB1 GLN 321 HE21 0.05 0.01 0.06 -0.04 6.97 7.05 2w5fB1 GLN 321 HE22 0.04 -0.03 0.02 -0.04 7.69 7.69 2w5fB1 ARG 322 H -0.02 0.50 -0.12 -0.55 8.46 8.27 2w5fB1 ARG 322 HA -0.02 0.04 0.48 -0.75 4.34 4.09 2w5fB1 ARG 322 HB2 -0.02 0.07 0.14 -0.04 1.90 2.04 2w5fB1 ARG 322 HB3 -0.14 -0.04 0.20 -0.04 1.80 1.78 2w5fB1 ARG 322 HG2 -0.13 -0.04 -0.08 -0.04 1.67 1.37 2w5fB1 ARG 322 HG3 0.03 -0.01 0.09 -0.04 1.67 1.74 2w5fB1 ARG 322 HD2 0.09 -0.03 0.04 -0.04 3.22 3.28 2w5fB1 ARG 322 HD3 0.04 0.00 0.02 -0.04 3.22 3.24 2w5fB1 GLN 323 H -0.22 0.59 -0.12 -0.55 8.47 8.17 2w5fB1 GLN 323 HA -0.88 0.10 0.53 -0.75 4.36 3.36 2w5fB1 GLN 323 HB2 -0.28 0.10 0.10 -0.04 2.15 2.04 2w5fB1 GLN 323 HB3 -0.86 -0.20 0.05 -0.04 2.02 0.97 2w5fB1 GLN 323 HG2 -2.09 -0.00 -0.03 -0.04 2.40 0.24 2w5fB1 GLN 323 HG3 -0.55 0.12 0.08 -0.04 2.39 2.00 2w5fB1 GLN 323 HE21 -0.06 -0.17 0.06 -0.04 6.97 6.76 2w5fB1 GLN 323 HE22 -0.19 0.08 0.05 -0.04 7.69 7.60 2w5fB1 TYR 324 H -0.05 0.71 -0.03 -0.55 8.29 8.38 2w5fB1 TYR 324 HA 0.07 -0.03 0.80 -0.75 4.56 4.64 2w5fB1 TYR 324 HB2 0.03 0.09 0.14 -0.04 3.06 3.28 2w5fB1 TYR 324 HB3 0.05 -0.06 0.12 -0.04 2.98 3.05 2w5fB1 TYR 324 HD2 0.03 0.07 -0.05 -0.04 7.15 7.16 2w5fB1 TYR 324 HE2 0.08 -0.06 -0.03 -0.04 6.85 6.80 2w5fB1 PRO 325 HA 0.07 0.09 0.51 -0.51 4.44 4.60 2w5fB1 PRO 325 HB2 0.04 -0.05 -0.03 -0.04 2.28 2.21 2w5fB1 PRO 325 HB3 0.04 0.14 0.16 -0.04 2.02 2.33 2w5fB1 PRO 325 HG2 0.04 -0.12 -0.04 -0.04 2.03 1.87 2w5fB1 PRO 325 HG3 0.03 0.13 0.08 -0.04 2.03 2.24 2w5fB1 PRO 325 HD2 -0.04 -0.02 -0.31 -0.04 3.68 3.28 2w5fB1 PRO 325 HD3 -0.03 0.30 -0.46 -0.04 3.65 3.41 2w5fB1 SER 326 H 0.09 -0.01 -0.34 -0.55 8.46 7.66 2w5fB1 SER 326 HA 0.06 0.18 0.50 -0.75 4.49 4.47 2w5fB1 SER 326 HB2 0.04 0.05 0.07 -0.04 3.95 4.08 2w5fB1 SER 326 HB3 0.05 -0.07 -0.01 -0.04 3.93 3.86 2w5fB1 LEU 327 H 0.14 0.35 -0.40 -0.55 8.37 7.91 2w5fB1 LEU 327 HA 0.07 0.02 0.45 -0.75 4.35 4.14 2w5fB1 LEU 327 HB2 0.15 -0.12 0.08 -0.04 1.64 1.71 2w5fB1 LEU 327 HB3 0.14 0.16 0.06 -0.04 1.64 1.96 2w5fB1 LEU 327 HG 0.08 0.03 -0.40 -0.04 1.64 1.30 2w5fB1 LEU 327 HD13 0.02 0.02 -0.04 -0.04 0.93 0.88 2w5fB1 LEU 327 HD23 0.05 -0.04 -0.08 -0.04 0.89 0.77 2w5fB1 ASN 328 H 0.06 0.19 0.09 -0.55 8.53 8.33 2w5fB1 ASN 328 HA 0.09 0.16 0.73 -0.75 4.76 5.00 2w5fB1 ASN 328 HB2 0.04 0.10 0.07 -0.04 2.88 3.04 2w5fB1 ASN 328 HB3 0.04 -0.06 0.15 -0.04 2.79 2.88 2w5fB1 ASN 328 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 2w5fB1 ASN 328 HD22 -0.03 0.06 0.00 -0.04 7.74 7.74 2w5fB1 LEU 329 H 0.14 0.37 -0.07 -0.55 8.37 8.26 2w5fB1 LEU 329 HA 0.14 0.12 0.72 -0.75 4.35 4.57 2w5fB1 LEU 329 HB2 0.16 0.02 -0.00 -0.04 1.64 1.77 2w5fB1 LEU 329 HB3 0.20 0.03 0.16 -0.04 1.64 2.00 2w5fB1 LEU 329 HG 0.25 0.02 -0.09 -0.04 1.64 1.78 2w5fB1 LEU 329 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 2w5fB1 LEU 329 HD23 0.43 -0.01 -0.02 -0.04 0.89 1.25 2w5fB1 TYR 330 H 0.37 0.34 0.19 -0.55 8.29 8.63 2w5fB1 TYR 330 HA 0.09 0.26 0.27 -0.75 4.56 4.42 2w5fB1 TYR 330 HB2 0.06 0.07 0.07 -0.04 3.06 3.22 2w5fB1 TYR 330 HB3 0.05 -0.00 -0.08 -0.04 2.98 2.91 2w5fB1 TYR 330 HD2 0.04 0.07 -0.10 -0.04 7.15 7.12 2w5fB1 TYR 330 HE2 -0.00 -0.04 -0.32 -0.04 6.85 6.44 2w5fB1 ALA 331 H -0.22 0.29 0.11 -0.55 8.40 8.03 2w5fB1 ALA 331 HA 0.01 0.33 0.72 -0.75 4.34 4.65 2w5fB1 ALA 331 HB3 -0.58 -0.02 -0.13 -0.04 1.41 0.64 2w5fB1 TYR 332 H 0.22 0.63 0.23 -0.55 8.29 8.83 2w5fB1 TYR 332 HA -0.01 0.13 0.61 -0.75 4.56 4.54 2w5fB1 TYR 332 HB2 0.19 0.09 -0.21 -0.04 3.06 3.09 2w5fB1 TYR 332 HB3 0.12 -0.06 -0.13 -0.04 2.98 2.88 2w5fB1 TYR 332 HD2 0.04 0.08 -0.24 -0.04 7.15 6.99 2w5fB1 TYR 332 HE2 -0.22 -0.01 -0.21 -0.04 6.85 6.37 2w5fB1 ASP 333 H 0.03 0.75 0.14 -0.55 8.40 8.77 2w5fB1 ASP 333 HA 0.11 0.11 0.71 -0.75 4.63 4.80 2w5fB1 ASP 333 HB2 0.02 -0.02 0.20 -0.04 2.71 2.87 2w5fB1 ASP 333 HB3 -0.06 -0.05 -0.06 -0.04 2.70 2.49 2w5fB1 VAL 334 H 0.02 0.56 0.29 -0.55 8.24 8.57 2w5fB1 VAL 334 HA -0.11 0.02 0.42 -0.75 4.13 3.70 2w5fB1 VAL 334 HB -1.20 0.03 0.09 -0.04 2.12 1.00 2w5fB1 VAL 334 HG13 -0.60 -0.00 -0.25 -0.04 0.97 0.08 2w5fB1 VAL 334 HG23 -0.14 0.04 0.01 -0.04 0.95 0.82 2w5fB1 VAL 335 H -0.05 0.32 0.22 -0.55 8.24 8.18 2w5fB1 VAL 335 HA -0.03 0.28 0.93 -0.75 4.13 4.56 2w5fB1 VAL 335 HB 0.47 -0.05 0.09 -0.04 2.12 2.59 2w5fB1 VAL 335 HG13 0.23 -0.03 -0.15 -0.04 0.97 0.98 2w5fB1 VAL 335 HG23 -0.05 0.00 -0.12 -0.04 0.95 0.74 2w5fB1 ASN 336 H 0.03 0.74 0.27 -0.55 8.53 9.02 2w5fB1 ASN 336 HA -0.31 0.15 0.97 -0.75 4.76 4.82 2w5fB1 ASN 336 HB2 -0.38 0.03 -0.08 -0.04 2.88 2.41 2w5fB1 ASN 336 HB3 -0.54 -0.06 0.12 -0.04 2.79 2.27 2w5fB1 ASN 336 HD21 -1.15 -0.01 -0.10 -0.04 7.03 5.72 2w5fB1 ASN 336 HD22 -3.10 -0.03 -0.09 -0.04 7.74 4.47 2w5fB1 ALA 337 H -0.27 0.77 0.39 -0.55 8.40 8.75 2w5fB1 ALA 337 HA 0.12 -0.03 0.48 -0.75 4.34 4.15 2w5fB1 ALA 337 HB3 0.54 0.01 -0.01 -0.04 1.41 1.91 2w5fB1 ALA 338 H 0.37 0.07 -0.09 -0.55 8.40 8.20 2w5fB1 ALA 338 HA 0.33 0.15 0.72 -0.75 4.34 4.78 2w5fB1 ALA 338 HB3 0.32 -0.00 -0.04 -0.04 1.41 1.65 2w5fB1 VAL 339 H 0.22 -0.05 -0.10 -0.55 8.24 7.76 2w5fB1 VAL 339 HA 0.03 0.33 0.68 -0.75 4.13 4.41 2w5fB1 VAL 339 HB 0.01 -0.09 0.03 -0.04 2.12 2.04 2w5fB1 VAL 339 HG13 -0.09 0.05 -0.07 -0.04 0.97 0.83 2w5fB1 VAL 339 HG23 -0.07 -0.01 -0.10 -0.04 0.95 0.72 2w5fB1 SER 340 H 0.01 0.59 0.12 -0.55 8.46 8.63 2w5fB1 SER 340 HA 0.03 0.06 0.46 -0.75 4.49 4.28 2w5fB1 SER 340 HB2 0.01 0.21 -0.21 -0.04 3.95 3.91 2w5fB1 SER 340 HB3 0.01 -0.04 -0.11 -0.04 3.93 3.76 2w5fB1 ASP 341 H 0.09 0.17 0.15 -0.55 8.40 8.26 2w5fB1 ASP 341 HA 0.05 0.13 0.55 -0.75 4.63 4.61 2w5fB1 ASP 341 HB2 0.23 0.01 0.08 -0.04 2.71 2.99 2w5fB1 ASP 341 HB3 0.52 -0.02 0.06 -0.04 2.70 3.21 2w5fB1 ASP 342 H 0.04 0.07 -0.18 -0.55 8.40 7.77 2w5fB1 ASP 342 HA -0.05 0.11 0.53 -0.75 4.63 4.47 2w5fB1 ASP 342 HB2 0.02 0.09 0.07 -0.04 2.71 2.85 2w5fB1 ASP 342 HB3 -0.01 0.01 0.12 -0.04 2.70 2.78 2w5fB1 ALA 343 H -0.36 0.23 0.19 -0.55 8.40 7.91 2w5fB1 ALA 343 HA -0.56 0.10 0.33 -0.75 4.34 3.45 2w5fB1 ALA 343 HB3 -0.58 0.04 0.08 -0.04 1.41 0.91 2w5fB1 ASN 344 H -0.05 0.09 -0.19 -0.55 8.53 7.83 2w5fB1 ASN 344 HA 0.14 0.14 0.51 -0.75 4.76 4.80 2w5fB1 ASN 344 HB2 0.07 -0.06 0.02 -0.04 2.88 2.86 2w5fB1 ASN 344 HB3 0.23 0.09 -0.09 -0.04 2.79 2.98 2w5fB1 ASN 344 HD21 0.06 0.05 -0.00 -0.04 7.03 7.10 2w5fB1 ASN 344 HD22 0.05 0.00 -0.00 -0.04 7.74 7.75 2w5fB1 ARG 345 H 0.02 0.19 -0.38 -0.55 8.46 7.73 2w5fB1 ARG 345 HA 0.31 0.13 0.46 -0.75 4.34 4.48 2w5fB1 ARG 345 HB2 0.01 0.05 -0.00 -0.04 1.90 1.92 2w5fB1 ARG 345 HB3 0.02 0.31 -0.09 -0.04 1.80 2.00 2w5fB1 ARG 345 HG2 -0.04 -0.17 -0.03 -0.04 1.67 1.39 2w5fB1 ARG 345 HG3 -0.06 -0.04 0.01 -0.04 1.67 1.53 2w5fB1 ARG 345 HD2 -0.40 -0.04 -0.14 -0.04 3.22 2.60 2w5fB1 ARG 345 HD3 -0.27 -0.03 -0.07 -0.04 3.22 2.81 2w5fB1 THR 346 H 0.00 0.35 -0.10 -0.55 8.28 7.98 2w5fB1 THR 346 HA -0.01 -0.01 0.48 -0.75 4.39 4.10 2w5fB1 THR 346 HB -0.03 0.08 -0.00 -0.04 4.32 4.33 2w5fB1 THR 346 HG23 -0.03 0.00 -0.09 -0.04 1.22 1.07 2w5fB1 ARG 347 H -0.12 0.43 -0.28 -0.55 8.46 7.94 2w5fB1 ARG 347 HA -0.25 0.09 0.52 -0.75 4.34 3.95 2w5fB1 ARG 347 HB2 -0.31 0.03 0.12 -0.04 1.90 1.70 2w5fB1 ARG 347 HB3 -0.73 -0.01 0.16 -0.04 1.80 1.18 2w5fB1 ARG 347 HG2 -1.22 0.03 -0.09 -0.04 1.67 0.34 2w5fB1 ARG 347 HG3 -0.39 -0.00 0.05 -0.04 1.67 1.29 2w5fB1 ARG 347 HD2 -0.43 -0.01 -0.02 -0.04 3.22 2.71 2w5fB1 ARG 347 HD3 -0.22 0.01 -0.01 -0.04 3.22 2.95 2w5fB1 TYR 348 H 0.03 0.52 -0.05 -0.55 8.29 8.24 2w5fB1 TYR 348 HA -0.12 0.23 0.72 -0.75 4.56 4.63 2w5fB1 TYR 348 HB2 -0.06 0.08 0.08 -0.04 3.06 3.12 2w5fB1 TYR 348 HB3 -0.35 -0.01 0.11 -0.04 2.98 2.69 2w5fB1 TYR 348 HD2 -0.02 0.04 0.04 -0.04 7.15 7.17 2w5fB1 TYR 348 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.75 2w5fB1 TYR 349 H 0.15 0.32 -0.05 -0.55 8.29 8.17 2w5fB1 TYR 349 HA 0.04 0.24 0.90 -0.75 4.56 4.98 2w5fB1 TYR 349 HB2 0.03 -0.02 0.16 -0.04 3.06 3.19 2w5fB1 TYR 349 HB3 0.03 -0.00 0.21 -0.04 2.98 3.17 2w5fB1 TYR 349 HD2 0.06 0.03 -0.03 -0.04 7.15 7.17 2w5fB1 TYR 349 HE2 0.04 -0.02 -0.06 -0.04 6.85 6.77 2w5fB1 GLY 350 H 0.01 0.22 -0.17 -0.55 8.43 7.95 2w5fB1 GLY 350 HA2 -0.03 0.11 0.32 -0.51 4.01 3.90 2w5fB1 GLY 350 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 2w5fB1 GLY 351 H 0.05 0.58 -0.28 -0.55 8.43 8.24 2w5fB1 GLY 351 HA2 0.01 -0.12 0.01 -0.51 4.01 3.40 2w5fB1 GLY 351 HA3 -0.03 0.10 0.47 -0.51 4.01 4.04 2w5fB1 ALA 352 H 0.08 0.50 -0.34 -0.55 8.40 8.10 2w5fB1 ALA 352 HA 0.09 0.01 0.36 -0.75 4.34 4.05 2w5fB1 ALA 352 HB3 0.11 -0.02 0.11 -0.04 1.41 1.57 2w5fB1 ARG 353 H 0.09 0.12 0.17 -0.55 8.46 8.29 2w5fB1 ARG 353 HA -0.02 -0.03 0.60 -0.75 4.34 4.13 2w5fB1 ARG 353 HB2 0.03 -0.12 0.06 -0.04 1.90 1.83 2w5fB1 ARG 353 HB3 -0.07 0.14 0.12 -0.04 1.80 1.94 2w5fB1 ARG 353 HG2 -0.05 -0.11 0.01 -0.04 1.67 1.48 2w5fB1 ARG 353 HG3 0.02 0.12 -0.17 -0.04 1.67 1.59 2w5fB1 ARG 353 HD2 -0.14 -0.11 -0.01 -0.04 3.22 2.92 2w5fB1 ARG 353 HD3 -0.51 0.20 -0.06 -0.04 3.22 2.82 2w5fB1 GLU 354 H -0.07 0.08 0.11 -0.55 8.60 8.17 2w5fB1 GLU 354 HA -0.12 0.18 0.57 -0.75 4.29 4.17 2w5fB1 GLU 354 HB2 -0.07 -0.05 0.05 -0.04 2.09 1.98 2w5fB1 GLU 354 HB3 -0.09 0.14 0.01 -0.04 1.99 2.01 2w5fB1 GLU 354 HG2 -0.18 0.06 0.01 -0.04 2.34 2.20 2w5fB1 GLU 354 HG3 -0.11 -0.10 0.03 -0.04 2.34 2.12 2w5fB1 PRO 355 HA -0.13 0.08 0.46 -0.51 4.44 4.34 2w5fB1 PRO 355 HB2 -0.25 0.03 -0.07 -0.04 2.28 1.96 2w5fB1 PRO 355 HB3 -0.15 0.07 -0.26 -0.04 2.02 1.65 2w5fB1 PRO 355 HG2 -0.11 0.01 0.06 -0.04 2.03 1.94 2w5fB1 PRO 355 HG3 -0.09 0.10 0.03 -0.04 2.03 2.03 2w5fB1 PRO 355 HD2 -0.10 0.04 0.19 -0.04 3.68 3.77 2w5fB1 PRO 355 HD3 -0.08 0.22 0.15 -0.04 3.65 3.90 2w5fB1 GLY 356 H -0.23 0.40 0.06 -0.55 8.43 8.12 2w5fB1 GLY 356 HA2 -0.13 0.04 0.18 -0.51 4.01 3.59 2w5fB1 GLY 356 HA3 -0.04 0.19 0.73 -0.51 4.01 4.37 2w5fB1 TYR 357 H 0.13 0.31 0.06 -0.55 8.29 8.24 2w5fB1 TYR 357 HA -0.02 0.16 0.78 -0.75 4.56 4.73 2w5fB1 TYR 357 HB2 0.24 0.02 -0.22 -0.04 3.06 3.05 2w5fB1 TYR 357 HB3 0.10 0.00 0.06 -0.04 2.98 3.10 2w5fB1 TYR 357 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.05 2w5fB1 TYR 357 HE2 0.01 0.08 -0.05 -0.04 6.85 6.85 2w5fB1 GLY 358 H -0.47 0.20 0.09 -0.55 8.43 7.70 2w5fB1 GLY 358 HA2 -0.22 -0.03 0.40 -0.51 4.01 3.64 2w5fB1 GLY 358 HA3 -0.07 0.19 0.65 -0.51 4.01 4.27 2w5fB1 ASN 359 H -0.04 0.13 0.14 -0.55 8.53 8.21 2w5fB1 ASN 359 HA -0.00 0.03 0.32 -0.75 4.76 4.36 2w5fB1 ASN 359 HB2 -0.01 0.18 -0.20 -0.04 2.88 2.81 2w5fB1 ASN 359 HB3 0.00 0.01 0.17 -0.04 2.79 2.93 2w5fB1 ASN 359 HD21 0.02 0.02 -0.03 -0.04 7.03 6.99 2w5fB1 ASN 359 HD22 0.01 0.10 -0.17 -0.04 7.74 7.64 2w5fB1 GLY 360 H -0.00 0.03 -0.30 -0.55 8.43 7.62 2w5fB1 GLY 360 HA2 0.03 -0.02 0.24 -0.51 4.01 3.74 2w5fB1 GLY 360 HA3 0.01 0.06 0.48 -0.51 4.01 4.06 2w5fB1 ARG 361 H -0.05 0.34 -0.60 -0.55 8.46 7.60 2w5fB1 ARG 361 HA -0.08 0.15 0.58 -0.75 4.34 4.24 2w5fB1 ARG 361 HB2 -0.04 -0.01 -0.40 -0.04 1.90 1.41 2w5fB1 ARG 361 HB3 -0.06 0.05 -0.59 -0.04 1.80 1.16 2w5fB1 ARG 361 HG2 -0.05 -0.07 -0.19 -0.04 1.67 1.32 2w5fB1 ARG 361 HG3 -0.03 0.04 -0.19 -0.04 1.67 1.45 2w5fB1 ARG 361 HD2 -0.04 0.21 -0.14 -0.04 3.22 3.21 2w5fB1 ARG 361 HD3 -0.02 -0.06 -0.09 -0.04 3.22 3.01 2w5fB1 SER 362 H -0.07 0.61 0.11 -0.55 8.46 8.57 2w5fB1 SER 362 HA 0.03 0.24 0.96 -0.75 4.49 4.97 2w5fB1 SER 362 HB2 0.05 0.11 -0.07 -0.04 3.95 4.00 2w5fB1 SER 362 HB3 0.04 0.05 0.02 -0.04 3.93 4.00 2w5fB1 PRO 363 HA -0.48 0.07 0.70 -0.51 4.44 4.22 2w5fB1 PRO 363 HB2 -2.40 0.04 0.02 -0.04 2.28 -0.11 2w5fB1 PRO 363 HB3 -0.26 0.05 0.12 -0.04 2.02 1.88 2w5fB1 PRO 363 HG2 -0.87 0.02 0.09 -0.04 2.03 1.23 2w5fB1 PRO 363 HG3 -0.22 0.10 0.10 -0.04 2.03 1.96 2w5fB1 PRO 363 HD2 -0.02 -0.01 0.40 -0.04 3.68 4.00 2w5fB1 PRO 363 HD3 -0.14 0.21 0.29 -0.04 3.65 3.97 2w5fB1 TRP 364 H -0.21 0.14 -0.15 -0.55 7.97 7.19 2w5fB1 TRP 364 HA -0.12 0.14 0.49 -0.75 4.62 4.37 2w5fB1 TRP 364 HB2 -0.65 -0.05 -0.00 -0.04 3.23 2.48 2w5fB1 TRP 364 HB3 -2.07 0.01 -0.07 -0.04 3.23 1.06 2w5fB1 TRP 364 HD1 0.01 -0.05 -0.20 -0.04 7.22 6.94 2w5fB1 TRP 364 HE1 0.29 0.17 0.01 -0.04 10.20 10.62 2w5fB1 TRP 364 HE3 0.08 -0.07 -0.00 -0.04 7.59 7.56 2w5fB1 TRP 364 HZ2 0.35 0.10 0.04 -0.04 7.44 7.89 2w5fB1 TRP 364 HZ3 0.32 0.01 -0.04 -0.04 7.13 7.38 2w5fB1 TRP 364 HH2 0.29 0.06 -0.01 -0.04 7.19 7.49 2w5fB1 VAL 365 H 0.06 0.07 -0.20 -0.55 8.24 7.62 2w5fB1 VAL 365 HA 0.24 0.10 0.51 -0.75 4.13 4.22 2w5fB1 VAL 365 HB 0.02 0.05 -0.14 -0.04 2.12 2.00 2w5fB1 VAL 365 HG13 0.05 0.09 -0.27 -0.04 0.97 0.79 2w5fB1 VAL 365 HG23 0.27 -0.01 -0.11 -0.04 0.95 1.06 2w5fB1 GLN 366 H -0.24 0.35 -0.20 -0.55 8.47 7.83 2w5fB1 GLN 366 HA -0.35 0.06 0.45 -0.75 4.36 3.76 2w5fB1 GLN 366 HB2 -0.67 -0.15 0.17 -0.04 2.15 1.46 2w5fB1 GLN 366 HB3 -0.81 0.15 0.21 -0.04 2.02 1.53 2w5fB1 GLN 366 HG2 -3.56 -0.03 -0.02 -0.04 2.40 -1.25 2w5fB1 GLN 366 HG3 -1.36 0.07 -0.26 -0.04 2.39 0.80 2w5fB1 GLN 366 HE21 -0.53 -0.00 0.00 -0.04 6.97 6.39 2w5fB1 GLN 366 HE22 -1.25 0.01 -0.01 -0.04 7.69 6.40 2w5fB1 ILE 367 H -0.22 0.33 -0.23 -0.55 8.25 7.57 2w5fB1 ILE 367 HA -0.19 0.13 0.54 -0.75 4.18 3.90 2w5fB1 ILE 367 HB -0.10 0.01 0.16 -0.04 1.89 1.92 2w5fB1 ILE 367 HG12 -0.12 0.22 0.12 -0.04 1.49 1.67 2w5fB1 ILE 367 HG13 0.02 -0.08 0.02 -0.04 1.21 1.13 2w5fB1 ILE 367 HG23 -0.52 -0.01 -0.23 -0.04 0.93 0.13 2w5fB1 ILE 367 HD13 0.16 0.06 0.02 -0.04 0.88 1.09 2w5fB1 TYR 368 H 0.20 0.49 0.00 -0.55 8.29 8.44 2w5fB1 TYR 368 HA 0.10 0.11 0.47 -0.75 4.56 4.49 2w5fB1 TYR 368 HB2 0.34 0.17 0.14 -0.04 3.06 3.68 2w5fB1 TYR 368 HB3 0.25 -0.13 0.08 -0.04 2.98 3.14 2w5fB1 TYR 368 HD2 0.23 0.13 0.05 -0.04 7.15 7.52 2w5fB1 TYR 368 HE2 0.42 0.02 -0.04 -0.04 6.85 7.22 2w5fB1 GLY 369 H 0.10 0.63 -0.08 -0.55 8.43 8.52 2w5fB1 GLY 369 HA2 0.04 0.07 0.35 -0.51 4.01 3.95 2w5fB1 GLY 369 HA3 0.08 0.08 0.45 -0.51 4.01 4.11 2w5fB1 ASP 370 H 0.25 0.17 -0.57 -0.55 8.40 7.70 2w5fB1 ASP 370 HA 0.15 0.16 0.44 -0.75 4.63 4.63 2w5fB1 ASP 370 HB2 0.08 -0.08 0.21 -0.04 2.71 2.88 2w5fB1 ASP 370 HB3 0.10 0.24 0.02 -0.04 2.70 3.02 2w5fB1 ASN 371 H 0.04 0.30 0.10 -0.55 8.53 8.41 2w5fB1 ASN 371 HA -0.26 0.09 0.44 -0.75 4.76 4.28 2w5fB1 ASN 371 HB2 -0.08 0.15 0.10 -0.04 2.88 3.00 2w5fB1 ASN 371 HB3 -0.27 -0.04 0.15 -0.04 2.79 2.59 2w5fB1 ASN 371 HD21 0.03 0.29 -0.32 -0.04 7.03 6.99 2w5fB1 ASN 371 HD22 -0.07 0.12 -0.15 -0.04 7.74 7.60 2w5fB1 LYS 372 H 0.04 0.19 -0.53 -0.55 8.42 7.58 2w5fB1 LYS 372 HA -0.11 0.10 0.41 -0.75 4.32 3.97 2w5fB1 LYS 372 HB2 0.02 0.04 0.07 -0.04 1.87 1.95 2w5fB1 LYS 372 HB3 0.04 0.04 0.04 -0.04 1.79 1.87 2w5fB1 LYS 372 HG2 0.23 0.03 -0.05 -0.04 1.46 1.63 2w5fB1 LYS 372 HG3 0.11 -0.03 -0.25 -0.04 1.46 1.25 2w5fB1 LYS 372 HD2 0.35 0.04 0.02 -0.04 1.69 2.07 2w5fB1 LYS 372 HD3 0.18 -0.02 -0.04 -0.04 1.68 1.75 2w5fB1 LYS 372 HE2 0.11 -0.00 0.01 -0.04 2.99 3.07 2w5fB1 LYS 372 HE3 0.08 -0.05 0.00 -0.04 2.99 2.99 2w5fB1 PHE 373 H -0.12 0.16 -0.36 -0.55 8.34 7.47 2w5fB1 PHE 373 HA -0.42 0.12 0.48 -0.75 4.62 4.05 2w5fB1 PHE 373 HB2 -0.44 0.03 0.02 -0.04 3.15 2.72 2w5fB1 PHE 373 HB3 -1.13 0.05 0.03 -0.04 3.06 1.97 2w5fB1 PHE 373 HD2 -0.20 0.09 -0.16 -0.04 7.28 6.97 2w5fB1 PHE 373 HE2 -0.03 0.04 -0.18 -0.04 7.38 7.17 2w5fB1 PHE 373 HZ 0.13 0.01 -0.08 -0.04 7.32 7.34 2w5fB1 ILE 374 H -0.77 0.45 -0.32 -0.55 8.25 7.06 2w5fB1 ILE 374 HA -0.17 0.03 0.31 -0.75 4.18 3.60 2w5fB1 ILE 374 HB -0.29 0.10 0.11 -0.04 1.89 1.76 2w5fB1 ILE 374 HG12 -0.30 -0.06 -0.03 -0.04 1.49 1.06 2w5fB1 ILE 374 HG13 -1.04 -0.01 0.05 -0.04 1.21 0.16 2w5fB1 ILE 374 HG23 0.04 -0.00 -0.14 -0.04 0.93 0.78 2w5fB1 ILE 374 HD13 -0.23 0.01 -0.04 -0.04 0.88 0.57 2w5fB1 GLU 375 H -0.16 0.20 -0.14 -0.55 8.60 7.95 2w5fB1 GLU 375 HA -0.00 0.08 0.38 -0.75 4.29 3.99 2w5fB1 GLU 375 HB2 -0.11 -0.01 0.06 -0.04 2.09 1.99 2w5fB1 GLU 375 HB3 -0.09 0.07 0.05 -0.04 1.99 1.97 2w5fB1 GLU 375 HG2 -0.08 0.02 -0.21 -0.04 2.34 2.03 2w5fB1 GLU 375 HG3 -0.08 0.02 0.02 -0.04 2.34 2.26 2w5fB1 LYS 376 H -0.10 0.19 -0.32 -0.55 8.42 7.63 2w5fB1 LYS 376 HA -0.25 0.08 0.52 -0.75 4.32 3.92 2w5fB1 LYS 376 HB2 -0.05 0.07 0.13 -0.04 1.87 1.98 2w5fB1 LYS 376 HB3 -0.07 -0.00 0.01 -0.04 1.79 1.69 2w5fB1 LYS 376 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 2w5fB1 LYS 376 HG3 -0.06 0.14 0.09 -0.04 1.46 1.58 2w5fB1 LYS 376 HD2 -0.16 -0.09 -0.05 -0.04 1.69 1.35 2w5fB1 LYS 376 HD3 0.21 -0.01 -0.01 -0.04 1.68 1.82 2w5fB1 LYS 376 HE2 0.08 0.05 -0.08 -0.04 2.99 2.99 2w5fB1 LYS 376 HE3 0.32 -0.05 -0.08 -0.04 2.99 3.14 2w5fB1 ALA 377 H -0.03 0.58 -0.11 -0.55 8.40 8.29 2w5fB1 ALA 377 HA 0.12 0.02 0.37 -0.75 4.34 4.09 2w5fB1 ALA 377 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 2w5fB1 PHE 378 H 0.17 0.43 -0.16 -0.55 8.34 8.23 2w5fB1 PHE 378 HA 0.01 0.00 0.42 -0.75 4.62 4.29 2w5fB1 PHE 378 HB2 -0.07 0.00 0.07 -0.04 3.15 3.11 2w5fB1 PHE 378 HB3 -0.05 0.14 -0.05 -0.04 3.06 3.06 2w5fB1 PHE 378 HD2 -0.03 0.33 -0.01 -0.04 7.28 7.54 2w5fB1 PHE 378 HE2 0.06 -0.07 -0.23 -0.04 7.38 7.10 2w5fB1 PHE 378 HZ 0.12 -0.04 -0.40 -0.04 7.32 6.96 2w5fB1 THR 379 H -0.03 0.45 -0.23 -0.55 8.28 7.92 2w5fB1 THR 379 HA -0.04 0.08 0.49 -0.75 4.39 4.17 2w5fB1 THR 379 HB -0.36 0.06 0.21 -0.04 4.32 4.19 2w5fB1 THR 379 HG23 -0.12 -0.02 -0.06 -0.04 1.22 0.98 2w5fB1 TYR 380 H -0.23 0.56 -0.06 -0.55 8.29 8.01 2w5fB1 TYR 380 HA 0.04 0.04 0.47 -0.75 4.56 4.37 2w5fB1 TYR 380 HB2 0.12 0.06 0.11 -0.04 3.06 3.31 2w5fB1 TYR 380 HB3 0.27 -0.02 0.04 -0.04 2.98 3.23 2w5fB1 TYR 380 HD2 0.13 -0.01 -0.10 -0.04 7.15 7.13 2w5fB1 TYR 380 HE2 0.14 -0.06 -0.02 -0.04 6.85 6.87 2w5fB1 ALA 381 H 0.11 0.58 -0.09 -0.55 8.40 8.45 2w5fB1 ALA 381 HA 0.20 -0.02 0.42 -0.75 4.34 4.20 2w5fB1 ALA 381 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 2w5fB1 ARG 382 H 0.02 0.59 -0.16 -0.55 8.46 8.36 2w5fB1 ARG 382 HA -0.05 0.05 0.45 -0.75 4.34 4.03 2w5fB1 ARG 382 HB2 0.02 0.14 0.22 -0.04 1.90 2.25 2w5fB1 ARG 382 HB3 -0.04 0.03 0.12 -0.04 1.80 1.88 2w5fB1 ARG 382 HG2 -0.02 0.04 0.06 -0.04 1.67 1.70 2w5fB1 ARG 382 HG3 -0.05 -0.05 0.02 -0.04 1.67 1.55 2w5fB1 ARG 382 HD2 -0.03 -0.02 0.07 -0.04 3.22 3.19 2w5fB1 ARG 382 HD3 -0.00 -0.06 0.07 -0.04 3.22 3.19 2w5fB1 LYS 383 H -0.10 0.25 -0.44 -0.55 8.42 7.58 2w5fB1 LYS 383 HA -0.21 0.04 0.45 -0.75 4.32 3.84 2w5fB1 LYS 383 HB2 -0.20 0.02 0.14 -0.04 1.87 1.79 2w5fB1 LYS 383 HB3 -0.71 0.13 0.14 -0.04 1.79 1.31 2w5fB1 LYS 383 HG2 -0.83 -0.00 -0.05 -0.04 1.46 0.53 2w5fB1 LYS 383 HG3 -0.27 -0.03 0.07 -0.04 1.46 1.19 2w5fB1 LYS 383 HD2 -0.09 -0.04 0.01 -0.04 1.69 1.52 2w5fB1 LYS 383 HD3 -0.29 -0.01 0.02 -0.04 1.68 1.36 2w5fB1 LYS 383 HE2 0.07 -0.05 -0.01 -0.04 2.99 2.97 2w5fB1 LYS 383 HE3 -0.21 0.03 -0.01 -0.04 2.99 2.75 2w5fB1 TYR 384 H -0.13 0.23 -0.18 -0.55 8.29 7.66 2w5fB1 TYR 384 HA -0.08 0.16 0.84 -0.75 4.56 4.73 2w5fB1 TYR 384 HB2 0.05 -0.00 -0.03 -0.04 3.06 3.03 2w5fB1 TYR 384 HB3 0.05 -0.05 0.06 -0.04 2.98 2.99 2w5fB1 TYR 384 HD2 0.06 0.06 -0.04 -0.04 7.15 7.19 2w5fB1 TYR 384 HE2 0.03 -0.06 0.01 -0.04 6.85 6.79 2w5fB1 ALA 385 H -0.40 0.54 0.06 -0.55 8.40 8.05 2w5fB1 ALA 385 HA -1.68 -0.04 0.42 -0.75 4.34 2.28 2w5fB1 ALA 385 HB3 -0.53 -0.02 0.04 -0.04 1.41 0.85 2w5fB1 PRO 386 HA -0.04 0.10 0.54 -0.51 4.44 4.53 2w5fB1 PRO 386 HB2 0.05 -0.13 0.01 -0.04 2.28 2.17 2w5fB1 PRO 386 HB3 0.04 0.07 0.14 -0.04 2.02 2.24 2w5fB1 PRO 386 HG2 0.12 0.05 0.08 -0.04 2.03 2.24 2w5fB1 PRO 386 HG3 0.14 0.06 0.10 -0.04 2.03 2.29 2w5fB1 PRO 386 HD2 -0.13 0.03 0.21 -0.04 3.68 3.75 2w5fB1 PRO 386 HD3 -0.02 0.17 0.22 -0.04 3.65 3.98 2w5fB1 ALA 387 H -0.00 0.12 0.16 -0.55 8.40 8.12 2w5fB1 ALA 387 HA -0.02 0.20 0.23 -0.75 4.34 4.01 2w5fB1 ALA 387 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2w5fB1 ASN 388 H 0.04 0.00 -0.33 -0.55 8.53 7.70 2w5fB1 ASN 388 HA 0.07 0.00 0.79 -0.75 4.76 4.86 2w5fB1 ASN 388 HB2 0.07 0.00 0.01 -0.04 2.88 2.92 2w5fB1 ASN 388 HB3 0.09 0.03 0.11 -0.04 2.79 2.97 2w5fB1 ASN 388 HD21 0.04 -0.03 -0.11 -0.04 7.03 6.89 2w5fB1 ASN 388 HD22 0.05 0.11 -0.08 -0.04 7.74 7.79 2w5fB1 CYS 389 H 0.05 0.51 -0.44 -0.55 8.50 8.08 2w5fB1 CYS 389 HA 0.14 0.14 0.56 -0.75 4.58 4.67 2w5fB1 CYS 389 HB2 0.15 0.01 0.04 -0.04 2.97 3.13 2w5fB1 CYS 389 HB3 0.04 0.12 0.06 -0.04 2.97 3.15 2w5fB1 LYS 390 H 0.13 0.69 0.12 -0.55 8.42 8.81 2w5fB1 LYS 390 HA 0.12 0.12 0.49 -0.75 4.32 4.30 2w5fB1 LYS 390 HB2 0.30 -0.05 0.13 -0.04 1.87 2.20 2w5fB1 LYS 390 HB3 0.24 -0.09 -0.04 -0.04 1.79 1.85 2w5fB1 LYS 390 HG2 0.17 0.24 0.07 -0.04 1.46 1.90 2w5fB1 LYS 390 HG3 0.19 -0.05 -0.01 -0.04 1.46 1.55 2w5fB1 LYS 390 HD2 0.10 -0.06 -0.04 -0.04 1.69 1.66 2w5fB1 LYS 390 HD3 0.10 0.03 -0.34 -0.04 1.68 1.43 2w5fB1 LYS 390 HE2 0.11 0.04 -0.02 -0.04 2.99 3.09 2w5fB1 LYS 390 HE3 0.10 -0.03 -0.02 -0.04 2.99 3.00 2w5fB1 LEU 391 H 0.10 0.19 0.16 -0.55 8.37 8.28 2w5fB1 LEU 391 HA 0.25 0.15 0.85 -0.75 4.35 4.85 2w5fB1 LEU 391 HB2 0.24 0.01 0.21 -0.04 1.64 2.05 2w5fB1 LEU 391 HB3 0.22 -0.07 0.08 -0.04 1.64 1.82 2w5fB1 LEU 391 HG 0.09 0.13 -0.01 -0.04 1.64 1.81 2w5fB1 LEU 391 HD13 0.08 0.04 -0.09 -0.04 0.93 0.92 2w5fB1 LEU 391 HD23 0.10 -0.01 -0.24 -0.04 0.89 0.70 2w5fB1 TYR 392 H 0.32 0.61 0.45 -0.55 8.29 9.12 2w5fB1 TYR 392 HA 0.16 0.34 0.99 -0.75 4.56 5.29 2w5fB1 TYR 392 HB2 0.03 0.08 -0.10 -0.04 3.06 3.03 2w5fB1 TYR 392 HB3 -0.00 -0.11 -0.24 -0.04 2.98 2.59 2w5fB1 TYR 392 HD2 -0.01 0.04 -0.59 -0.04 7.15 6.55 2w5fB1 TYR 392 HE2 -0.01 0.04 -0.37 -0.04 6.85 6.47 2w5fB1 TYR 393 H 0.16 0.57 0.39 -0.55 8.29 8.85 2w5fB1 TYR 393 HA 0.25 0.16 0.95 -0.75 4.56 5.17 2w5fB1 TYR 393 HB2 0.05 0.03 0.12 -0.04 3.06 3.22 2w5fB1 TYR 393 HB3 -0.09 0.04 0.20 -0.04 2.98 3.09 2w5fB1 TYR 393 HD2 0.03 0.01 -0.08 -0.04 7.15 7.06 2w5fB1 TYR 393 HE2 -0.02 -0.05 -0.15 -0.04 6.85 6.59 2w5fB1 ASN 394 H -0.60 0.58 0.33 -0.55 8.53 8.29 2w5fB1 ASN 394 HA -0.18 0.19 0.97 -0.75 4.76 4.99 2w5fB1 ASN 394 HB2 -0.11 0.03 -0.08 -0.04 2.88 2.68 2w5fB1 ASN 394 HB3 -0.25 -0.04 0.12 -0.04 2.79 2.58 2w5fB1 ASN 394 HD21 -0.34 0.01 -0.18 -0.04 7.03 6.48 2w5fB1 ASN 394 HD22 -0.18 -0.01 -0.12 -0.04 7.74 7.38 2w5fB1 ASP 395 H -0.16 0.63 0.38 -0.55 8.40 8.70 2w5fB1 ASP 395 HA -0.07 0.03 0.74 -0.75 4.63 4.58 2w5fB1 ASP 395 HB2 -0.03 0.01 -0.35 -0.04 2.71 2.30 2w5fB1 ASP 395 HB3 -0.04 0.06 -0.06 -0.04 2.70 2.62 2w5fB1 TYR 396 H -0.11 0.22 0.18 -0.55 8.29 8.03 2w5fB1 TYR 396 HA 0.01 -0.01 0.87 -0.75 4.56 4.68 2w5fB1 TYR 396 HB2 0.22 -0.04 0.14 -0.04 3.06 3.33 2w5fB1 TYR 396 HB3 0.15 0.05 0.01 -0.04 2.98 3.15 2w5fB1 TYR 396 HD2 0.17 -0.05 -0.04 -0.04 7.15 7.19 2w5fB1 TYR 396 HE2 0.27 0.04 -0.02 -0.04 6.85 7.10 2w5fB1 ASN 397 H 0.22 0.16 0.15 -0.55 8.53 8.51 2w5fB1 ASN 397 HA -0.23 0.05 0.33 -0.75 4.76 4.15 2w5fB1 ASN 397 HB2 0.04 0.21 0.08 -0.04 2.88 3.17 2w5fB1 ASN 397 HB3 0.50 -0.05 0.27 -0.04 2.79 3.48 2w5fB1 ASN 397 HD21 0.48 0.03 0.00 -0.04 7.03 7.50 2w5fB1 ASN 397 HD22 0.57 0.03 0.00 -0.04 7.74 8.30 2w5fB1 GLU 398 H -0.46 0.02 -0.26 -0.55 8.60 7.36 2w5fB1 GLU 398 HA -0.12 0.18 0.12 -0.75 4.29 3.72 2w5fB1 GLU 398 HB2 0.06 0.11 0.01 -0.04 2.09 2.23 2w5fB1 GLU 398 HB3 -0.08 0.03 -0.21 -0.04 1.99 1.70 2w5fB1 GLU 398 HG2 0.04 0.08 -0.27 -0.04 2.34 2.15 2w5fB1 GLU 398 HG3 0.04 0.09 -0.01 -0.04 2.34 2.42 2w5fB1 TYR 399 H -1.39 -0.05 -0.53 -0.55 8.29 5.77 2w5fB1 TYR 399 HA -0.09 0.23 0.68 -0.75 4.56 4.62 2w5fB1 TYR 399 HB2 -0.09 0.01 -0.20 -0.04 3.06 2.74 2w5fB1 TYR 399 HB3 -0.13 0.10 -0.12 -0.04 2.98 2.79 2w5fB1 TYR 399 HD2 -0.19 0.13 -0.20 -0.04 7.15 6.85 2w5fB1 TYR 399 HE2 0.10 -0.03 -0.10 -0.04 6.85 6.77 2w5fB1 TRP 400 H -0.14 0.36 -0.23 -0.55 7.97 7.42 2w5fB1 TRP 400 HA -0.26 0.12 0.69 -0.75 4.62 4.42 2w5fB1 TRP 400 HB2 -0.28 -0.02 0.14 -0.04 3.23 3.03 2w5fB1 TRP 400 HB3 -0.21 0.08 0.24 -0.04 3.23 3.30 2w5fB1 TRP 400 HD1 0.03 -0.04 0.08 -0.04 7.22 7.25 2w5fB1 TRP 400 HE1 0.28 0.04 0.03 -0.04 10.20 10.50 2w5fB1 TRP 400 HE3 0.22 0.01 0.10 -0.04 7.59 7.88 2w5fB1 TRP 400 HZ2 0.18 -0.01 0.05 -0.04 7.44 7.62 2w5fB1 TRP 400 HZ3 0.24 -0.04 0.08 -0.04 7.13 7.36 2w5fB1 TRP 400 HH2 0.16 -0.01 0.05 -0.04 7.19 7.35 2w5fB1 ASP 401 H 0.23 0.23 0.14 -0.55 8.40 8.45 2w5fB1 ASP 401 HA -0.01 0.00 0.26 -0.75 4.63 4.12 2w5fB1 ASP 401 HB2 0.03 0.08 -0.01 -0.04 2.71 2.77 2w5fB1 ASP 401 HB3 0.08 0.00 0.12 -0.04 2.70 2.86 2w5fB1 HIS 402 H -0.18 0.11 -0.11 -0.55 8.41 7.69 2w5fB1 HIS 402 HA -0.17 0.13 0.22 -0.75 4.63 4.05 2w5fB1 HIS 402 HB2 -0.24 0.07 0.04 -0.04 3.26 3.09 2w5fB1 HIS 402 HB3 -0.26 -0.01 0.08 -0.04 3.20 2.96 2w5fB1 HIS 402 HD2 -1.71 -0.06 -0.01 -0.04 6.97 5.14 2w5fB1 HIS 402 HE1 -0.44 0.04 -0.72 -0.04 7.75 6.59 2w5fB1 LYS 403 H -1.03 0.14 -0.24 -0.55 8.42 6.73 2w5fB1 LYS 403 HA -0.50 0.11 0.46 -0.75 4.32 3.63 2w5fB1 LYS 403 HB2 -1.00 -0.07 0.06 -0.04 1.87 0.83 2w5fB1 LYS 403 HB3 -0.32 0.14 0.12 -0.04 1.79 1.69 2w5fB1 LYS 403 HG2 -0.19 -0.09 -0.14 -0.04 1.46 0.99 2w5fB1 LYS 403 HG3 -0.26 0.18 -0.12 -0.04 1.46 1.22 2w5fB1 LYS 403 HD2 -0.06 -0.11 -0.05 -0.04 1.69 1.43 2w5fB1 LYS 403 HD3 -0.16 0.12 -0.08 -0.04 1.68 1.52 2w5fB1 LYS 403 HE2 -0.20 -0.13 -0.10 -0.04 2.99 2.51 2w5fB1 LYS 403 HE3 -0.15 0.17 -0.42 -0.04 2.99 2.55 2w5fB1 ARG 404 H -0.20 0.68 -0.08 -0.55 8.46 8.31 2w5fB1 ARG 404 HA 0.03 0.03 0.35 -0.75 4.34 4.00 2w5fB1 ARG 404 HB2 -0.09 -0.06 -0.32 -0.04 1.90 1.39 2w5fB1 ARG 404 HB3 -0.11 0.02 -0.14 -0.04 1.80 1.53 2w5fB1 ARG 404 HG2 -0.24 -0.03 -0.29 -0.04 1.67 1.07 2w5fB1 ARG 404 HG3 -0.33 0.12 0.05 -0.04 1.67 1.47 2w5fB1 ARG 404 HD2 -0.27 0.05 -0.12 -0.04 3.22 2.84 2w5fB1 ARG 404 HD3 -0.13 -0.04 -0.13 -0.04 3.22 2.87 2w5fB1 ASP 405 H -0.13 0.54 -0.25 -0.55 8.40 8.01 2w5fB1 ASP 405 HA -0.08 0.05 0.27 -0.75 4.63 4.12 2w5fB1 ASP 405 HB2 -0.09 0.05 0.03 -0.04 2.71 2.66 2w5fB1 ASP 405 HB3 -0.08 0.01 -0.03 -0.04 2.70 2.56 2w5fB1 CYS 406 H -0.13 0.30 -0.36 -0.55 8.50 7.76 2w5fB1 CYS 406 HA -0.09 0.07 0.55 -0.75 4.58 4.35 2w5fB1 CYS 406 HB2 -0.10 0.08 0.14 -0.04 2.97 3.05 2w5fB1 CYS 406 HB3 -0.12 0.07 0.16 -0.04 2.97 3.03 2w5fB1 ILE 407 H -0.07 0.70 0.01 -0.55 8.25 8.34 2w5fB1 ILE 407 HA -0.19 -0.05 0.38 -0.75 4.18 3.56 2w5fB1 ILE 407 HB 0.11 0.15 0.12 -0.04 1.89 2.23 2w5fB1 ILE 407 HG12 0.10 -0.12 -0.03 -0.04 1.49 1.41 2w5fB1 ILE 407 HG13 -0.05 0.09 0.01 -0.04 1.21 1.21 2w5fB1 ILE 407 HG23 -0.11 -0.02 -0.15 -0.04 0.93 0.62 2w5fB1 ILE 407 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 2w5fB1 ALA 408 H 0.07 0.69 -0.19 -0.55 8.40 8.42 2w5fB1 ALA 408 HA 0.15 0.01 0.26 -0.75 4.34 4.00 2w5fB1 ALA 408 HB3 0.01 0.03 -0.00 -0.04 1.41 1.41 2w5fB1 SER 409 H -0.06 0.42 -0.29 -0.55 8.46 7.98 2w5fB1 SER 409 HA -0.06 0.07 0.47 -0.75 4.49 4.21 2w5fB1 SER 409 HB2 -0.07 0.04 0.13 -0.04 3.95 4.01 2w5fB1 SER 409 HB3 -0.08 0.09 0.22 -0.04 3.93 4.12 2w5fB1 ILE 410 H -0.15 0.58 -0.04 -0.55 8.25 8.10 2w5fB1 ILE 410 HA -0.18 0.00 0.45 -0.75 4.18 3.70 2w5fB1 ILE 410 HB -0.35 0.00 0.15 -0.04 1.89 1.65 2w5fB1 ILE 410 HG12 -0.20 0.00 0.04 -0.04 1.49 1.29 2w5fB1 ILE 410 HG13 -0.17 0.00 0.08 -0.04 1.21 1.08 2w5fB1 ILE 410 HG23 -0.42 -0.01 -0.17 -0.04 0.93 0.30 2w5fB1 ILE 410 HD13 -0.24 -0.02 -0.08 -0.04 0.88 0.50 2w5fB1 CYS 411 H -0.20 0.66 -0.15 -0.55 8.50 8.26 2w5fB1 CYS 411 HA -0.26 -0.01 0.45 -0.75 4.58 4.00 2w5fB1 CYS 411 HB2 -0.13 0.12 0.07 -0.04 2.97 2.99 2w5fB1 CYS 411 HB3 -0.16 0.01 -0.03 -0.04 2.97 2.75 2w5fB1 ALA 412 H -0.08 0.63 -0.07 -0.55 8.40 8.33 2w5fB1 ALA 412 HA 0.01 0.07 0.47 -0.75 4.34 4.13 2w5fB1 ALA 412 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 2w5fB1 ASN 413 H -0.09 0.39 -0.25 -0.55 8.53 8.03 2w5fB1 ASN 413 HA -0.06 0.08 0.48 -0.75 4.76 4.50 2w5fB1 ASN 413 HB2 -0.08 0.05 0.13 -0.04 2.88 2.94 2w5fB1 ASN 413 HB3 -0.12 0.07 0.17 -0.04 2.79 2.87 2w5fB1 ASN 413 HD21 -0.07 -0.01 -0.01 -0.04 7.03 6.90 2w5fB1 ASN 413 HD22 -0.06 0.02 0.04 -0.04 7.74 7.70 2w5fB1 LEU 414 H -0.17 0.41 -0.13 -0.55 8.37 7.93 2w5fB1 LEU 414 HA -0.17 0.05 0.40 -0.75 4.35 3.87 2w5fB1 LEU 414 HB2 -0.34 0.08 0.11 -0.04 1.64 1.45 2w5fB1 LEU 414 HB3 -0.46 -0.04 -0.12 -0.04 1.64 0.98 2w5fB1 LEU 414 HG -0.28 0.13 0.04 -0.04 1.64 1.49 2w5fB1 LEU 414 HD13 -0.67 -0.04 -0.15 -0.04 0.93 0.03 2w5fB1 LEU 414 HD23 -0.24 -0.02 -0.08 -0.04 0.89 0.51 2w5fB1 TYR 415 H -0.02 0.68 -0.08 -0.55 8.29 8.32 2w5fB1 TYR 415 HA -0.14 0.11 0.54 -0.75 4.56 4.32 2w5fB1 TYR 415 HB2 -0.13 -0.06 0.04 -0.04 3.06 2.87 2w5fB1 TYR 415 HB3 -0.10 0.06 0.18 -0.04 2.98 3.07 2w5fB1 TYR 415 HD2 -0.08 0.12 -0.01 -0.04 7.15 7.14 2w5fB1 TYR 415 HE2 -0.04 0.04 -0.03 -0.04 6.85 6.78 2w5fB1 ASN 416 H -0.01 0.56 -0.17 -0.55 8.53 8.36 2w5fB1 ASN 416 HA -0.29 0.09 0.44 -0.75 4.76 4.25 2w5fB1 ASN 416 HB2 -0.04 0.08 0.17 -0.04 2.88 3.05 2w5fB1 ASN 416 HB3 -0.06 -0.07 0.12 -0.04 2.79 2.73 2w5fB1 ASN 416 HD21 0.13 0.05 0.04 -0.04 7.03 7.21 2w5fB1 ASN 416 HD22 -0.09 -0.01 0.07 -0.04 7.74 7.67 2w5fB1 LYS 417 H -0.13 0.23 -0.45 -0.55 8.42 7.52 2w5fB1 LYS 417 HA -0.10 0.13 0.85 -0.75 4.32 4.45 2w5fB1 LYS 417 HB2 -0.11 0.01 0.13 -0.04 1.87 1.86 2w5fB1 LYS 417 HB3 -0.09 -0.05 0.15 -0.04 1.79 1.76 2w5fB1 LYS 417 HG2 -0.07 -0.02 0.03 -0.04 1.46 1.35 2w5fB1 LYS 417 HG3 -0.09 0.17 0.02 -0.04 1.46 1.53 2w5fB1 LYS 417 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.50 2w5fB1 LYS 417 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.54 2w5fB1 LYS 417 HE2 -0.08 0.07 -0.05 -0.04 2.99 2.89 2w5fB1 LYS 417 HE3 -0.08 -0.10 -0.07 -0.04 2.99 2.69 2w5fB1 GLY 418 H -0.23 0.50 -0.32 -0.55 8.43 7.84 2w5fB1 GLY 418 HA2 -0.20 0.09 0.32 -0.51 4.01 3.72 2w5fB1 GLY 418 HA3 -0.12 0.04 0.48 -0.51 4.01 3.90 2w5fB1 LEU 419 H -0.12 0.47 -0.03 -0.55 8.37 8.14 2w5fB1 LEU 419 HA -0.01 0.22 0.64 -0.75 4.35 4.45 2w5fB1 LEU 419 HB2 -0.14 -0.05 -0.01 -0.04 1.64 1.40 2w5fB1 LEU 419 HB3 0.04 -0.12 -0.09 -0.04 1.64 1.43 2w5fB1 LEU 419 HG -0.08 0.14 -0.26 -0.04 1.64 1.40 2w5fB1 LEU 419 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 2w5fB1 LEU 419 HD23 -0.03 0.02 -0.15 -0.04 0.89 0.69 2w5fB1 LEU 420 H -0.11 0.25 -0.12 -0.55 8.37 7.85 2w5fB1 LEU 420 HA 0.00 0.17 0.92 -0.75 4.35 4.68 2w5fB1 LEU 420 HB2 -0.74 -0.05 -0.20 -0.04 1.64 0.60 2w5fB1 LEU 420 HB3 -0.23 -0.05 -0.20 -0.04 1.64 1.12 2w5fB1 LEU 420 HG -0.19 0.06 0.11 -0.04 1.64 1.58 2w5fB1 LEU 420 HD13 -0.36 -0.03 -0.01 -0.04 0.93 0.49 2w5fB1 LEU 420 HD23 -0.13 0.03 -0.36 -0.04 0.89 0.39 2w5fB1 ASP 421 H -0.07 0.52 0.34 -0.55 8.40 8.64 2w5fB1 ASP 421 HA 0.05 0.23 0.89 -0.75 4.63 5.04 2w5fB1 ASP 421 HB2 -0.09 -0.05 0.06 -0.04 2.71 2.59 2w5fB1 ASP 421 HB3 0.01 0.03 0.06 -0.04 2.70 2.75 2w5fB1 GLY 422 H -0.52 0.33 0.26 -0.55 8.43 7.96 2w5fB1 GLY 422 HA2 -0.27 0.22 0.54 -0.51 4.01 3.99 2w5fB1 GLY 422 HA3 -0.71 0.01 0.19 -0.51 4.01 2.98 2w5fB1 VAL 423 H -0.09 0.63 0.31 -0.55 8.24 8.55 2w5fB1 VAL 423 HA -0.06 0.16 0.99 -0.75 4.13 4.48 2w5fB1 VAL 423 HB -0.27 0.02 0.11 -0.04 2.12 1.94 2w5fB1 VAL 423 HG13 -0.81 -0.03 -0.16 -0.04 0.97 -0.06 2w5fB1 VAL 423 HG23 -0.24 0.01 -0.07 -0.04 0.95 0.61 2w5fB1 GLY 424 H 0.05 0.90 0.41 -0.55 8.43 9.24 2w5fB1 GLY 424 HA2 -0.01 0.29 0.89 -0.51 4.01 4.67 2w5fB1 GLY 424 HA3 -0.03 -0.09 0.31 -0.51 4.01 3.70 2w5fB1 MET 425 H -0.07 0.85 0.35 -0.55 8.47 9.06 2w5fB1 MET 425 HA -0.07 0.11 0.85 -0.75 4.52 4.65 2w5fB1 MET 425 HB2 -0.02 0.05 0.24 -0.04 2.15 2.38 2w5fB1 MET 425 HB3 -0.00 -0.11 0.05 -0.04 2.03 1.92 2w5fB1 MET 425 HG2 0.01 -0.01 -0.10 -0.04 2.63 2.48 2w5fB1 MET 425 HG3 -0.04 0.12 -0.10 -0.04 2.56 2.50 2w5fB1 MET 425 HE3 -0.42 -0.01 -0.08 -0.04 2.10 1.55 2w5fB1 GLN 426 H -0.07 0.68 0.24 -0.55 8.47 8.77 2w5fB1 GLN 426 HA -0.26 -0.03 0.22 -0.75 4.36 3.53 2w5fB1 GLN 426 HB2 0.02 -0.11 -0.02 -0.04 2.15 2.00 2w5fB1 GLN 426 HB3 -0.34 0.05 -0.11 -0.04 2.02 1.57 2w5fB1 GLN 426 HG2 -0.32 0.05 -0.17 -0.04 2.40 1.92 2w5fB1 GLN 426 HG3 -0.14 0.05 -0.20 -0.04 2.39 2.06 2w5fB1 GLN 426 HE21 -0.07 0.02 -0.13 -0.04 6.97 6.75 2w5fB1 GLN 426 HE22 -0.20 0.02 -0.31 -0.04 7.69 7.16 2w5fB1 SER 427 H 0.10 -0.01 -0.13 -0.55 8.46 7.88 2w5fB1 SER 427 HA 0.36 -0.02 0.21 -0.75 4.49 4.28 2w5fB1 SER 427 HB2 -0.02 0.11 -0.14 -0.04 3.95 3.86 2w5fB1 SER 427 HB3 0.09 0.03 0.11 -0.04 3.93 4.12 2w5fB1 HIS 428 H 0.17 -0.10 -0.16 -0.55 8.41 7.78 2w5fB1 HIS 428 HA 0.18 0.22 0.82 -0.75 4.63 5.09 2w5fB1 HIS 428 HB2 0.25 -0.17 0.17 -0.04 3.26 3.47 2w5fB1 HIS 428 HB3 0.26 0.03 0.10 -0.04 3.20 3.54 2w5fB1 HIS 428 HD2 -0.02 -0.14 -0.07 -0.04 6.97 6.70 2w5fB1 HIS 428 HE1 -0.45 0.00 -0.01 -0.04 7.75 7.25 2w5fB1 ILE 429 H 0.11 0.71 0.21 -0.55 8.25 8.73 2w5fB1 ILE 429 HA 0.15 0.04 0.69 -0.75 4.18 4.31 2w5fB1 ILE 429 HB -0.13 0.04 0.15 -0.04 1.89 1.91 2w5fB1 ILE 429 HG12 -0.10 0.25 0.09 -0.04 1.49 1.70 2w5fB1 ILE 429 HG13 -0.17 0.03 -0.20 -0.04 1.21 0.83 2w5fB1 ILE 429 HG23 0.01 -0.05 -0.21 -0.04 0.93 0.63 2w5fB1 ILE 429 HD13 -0.36 -0.01 -0.07 -0.04 0.88 0.40 2w5fB1 ASN 430 H -0.05 0.12 0.16 -0.55 8.53 8.21 2w5fB1 ASN 430 HA -0.02 0.11 1.01 -0.75 4.76 5.11 2w5fB1 ASN 430 HB2 0.09 0.07 0.15 -0.04 2.88 3.15 2w5fB1 ASN 430 HB3 0.06 -0.00 -0.00 -0.04 2.79 2.80 2w5fB1 ASN 430 HD21 0.10 -0.00 -0.01 -0.04 7.03 7.07 2w5fB1 ASN 430 HD22 0.19 0.05 -0.01 -0.04 7.74 7.92 2w5fB1 ALA 431 H -0.33 0.35 0.09 -0.55 8.40 7.96 2w5fB1 ALA 431 HA -0.27 0.18 0.31 -0.75 4.34 3.81 2w5fB1 ALA 431 HB3 -0.20 -0.01 -0.16 -0.04 1.41 1.01 2w5fB1 ASP 432 H -0.58 0.01 -0.57 -0.55 8.40 6.71 2w5fB1 ASP 432 HA -0.45 0.05 0.45 -0.75 4.63 3.93 2w5fB1 ASP 432 HB2 -0.41 -0.04 0.01 -0.04 2.71 2.22 2w5fB1 ASP 432 HB3 -0.17 0.06 0.03 -0.04 2.70 2.58 2w5fB1 MET 433 H -0.12 0.16 0.18 -0.55 8.47 8.13 2w5fB1 MET 433 HA -0.11 0.13 0.56 -0.75 4.52 4.34 2w5fB1 MET 433 HB2 -0.06 0.06 0.13 -0.04 2.15 2.24 2w5fB1 MET 433 HB3 -0.04 -0.02 0.05 -0.04 2.03 1.98 2w5fB1 MET 433 HG2 -0.03 0.06 0.02 -0.04 2.63 2.64 2w5fB1 MET 433 HG3 -0.04 -0.09 0.07 -0.04 2.56 2.46 2w5fB1 MET 433 HE3 -0.05 0.04 -0.18 -0.04 2.10 1.87 2w5fB1 ASN 434 H -0.05 0.04 -0.22 -0.55 8.53 7.75 2w5fB1 ASN 434 HA -0.03 0.16 0.94 -0.75 4.76 5.08 2w5fB1 ASN 434 HB2 0.01 0.01 -0.03 -0.04 2.88 2.83 2w5fB1 ASN 434 HB3 0.01 -0.03 0.12 -0.04 2.79 2.85 2w5fB1 ASN 434 HD21 -0.01 0.07 -0.12 -0.04 7.03 6.94 2w5fB1 ASN 434 HD22 -0.01 0.02 -0.08 -0.04 7.74 7.63 2w5fB1 GLY 435 H 0.01 0.17 0.14 -0.55 8.43 8.20 2w5fB1 GLY 435 HA2 0.05 0.10 0.31 -0.51 4.01 3.96 2w5fB1 GLY 435 HA3 0.05 0.11 0.48 -0.51 4.01 4.14 2w5fB1 PHE 436 H 0.18 0.18 0.16 -0.55 8.34 8.31 2w5fB1 PHE 436 HA -0.02 0.08 0.23 -0.75 4.62 4.15 2w5fB1 PHE 436 HB2 -0.08 0.03 0.15 -0.04 3.15 3.21 2w5fB1 PHE 436 HB3 -0.05 -0.02 0.13 -0.04 3.06 3.09 2w5fB1 PHE 436 HD2 -0.11 0.01 -0.07 -0.04 7.28 7.07 2w5fB1 PHE 436 HE2 -1.01 -0.02 0.01 -0.04 7.38 6.32 2w5fB1 PHE 436 HZ -1.15 0.02 0.05 -0.04 7.32 6.18 2w5fB1 SER 437 H 0.09 0.10 -0.19 -0.55 8.46 7.92 2w5fB1 SER 437 HA -0.59 0.21 0.86 -0.75 4.49 4.22 2w5fB1 SER 437 HB2 -0.46 0.03 0.12 -0.04 3.95 3.61 2w5fB1 SER 437 HB3 0.13 -0.03 -0.03 -0.04 3.93 3.97 2w5fB1 GLY 438 H -0.08 0.43 -0.66 -0.55 8.43 7.57 2w5fB1 GLY 438 HA2 -0.11 0.30 0.07 -0.51 4.01 3.75 2w5fB1 GLY 438 HA3 -0.06 -0.12 -0.07 -0.51 4.01 3.25 2w5fB1 ILE 439 H -0.07 0.54 0.24 -0.55 8.25 8.41 2w5fB1 ILE 439 HA -0.04 0.07 0.31 -0.75 4.18 3.78 2w5fB1 ILE 439 HB -0.08 0.04 0.15 -0.04 1.89 1.97 2w5fB1 ILE 439 HG12 -0.02 0.05 -0.00 -0.04 1.49 1.48 2w5fB1 ILE 439 HG13 0.01 -0.03 -0.02 -0.04 1.21 1.13 2w5fB1 ILE 439 HG23 -0.02 0.04 0.04 -0.04 0.93 0.95 2w5fB1 ILE 439 HD13 -0.06 0.03 -0.11 -0.04 0.88 0.69 2w5fB1 GLN 440 H -0.02 0.11 -0.19 -0.55 8.47 7.82 2w5fB1 GLN 440 HA 0.01 0.14 0.40 -0.75 4.36 4.16 2w5fB1 GLN 440 HB2 -0.00 0.05 0.08 -0.04 2.15 2.23 2w5fB1 GLN 440 HB3 -0.01 -0.09 0.09 -0.04 2.02 1.97 2w5fB1 GLN 440 HG2 -0.00 -0.01 -0.21 -0.04 2.40 2.14 2w5fB1 GLN 440 HG3 -0.00 0.04 -0.02 -0.04 2.39 2.37 2w5fB1 GLN 440 HE21 0.00 0.02 -0.02 -0.04 6.97 6.94 2w5fB1 GLN 440 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 2w5fB1 ASN 441 H -0.02 0.09 -0.17 -0.55 8.53 7.88 2w5fB1 ASN 441 HA -0.00 0.05 0.47 -0.75 4.76 4.53 2w5fB1 ASN 441 HB2 -0.08 0.07 -0.00 -0.04 2.88 2.83 2w5fB1 ASN 441 HB3 0.01 0.07 -0.01 -0.04 2.79 2.83 2w5fB1 ASN 441 HD21 -0.02 -0.13 -0.04 -0.04 7.03 6.81 2w5fB1 ASN 441 HD22 -0.09 0.20 0.02 -0.04 7.74 7.84 2w5fB1 TYR 442 H 0.03 0.61 -0.26 -0.55 8.29 8.12 2w5fB1 TYR 442 HA -0.02 -0.07 0.35 -0.75 4.56 4.07 2w5fB1 TYR 442 HB2 -0.26 0.12 -0.11 -0.04 3.06 2.77 2w5fB1 TYR 442 HB3 -0.11 0.09 0.04 -0.04 2.98 2.96 2w5fB1 TYR 442 HD2 -0.18 0.01 -0.15 -0.04 7.15 6.78 2w5fB1 TYR 442 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.74 2w5fB1 LYS 443 H 0.09 0.72 -0.10 -0.55 8.42 8.57 2w5fB1 LYS 443 HA 0.05 0.02 0.39 -0.75 4.32 4.03 2w5fB1 LYS 443 HB2 0.03 0.09 0.17 -0.04 1.87 2.12 2w5fB1 LYS 443 HB3 0.03 -0.00 0.00 -0.04 1.79 1.77 2w5fB1 LYS 443 HG2 0.10 -0.02 0.04 -0.04 1.46 1.54 2w5fB1 LYS 443 HG3 0.11 0.02 0.07 -0.04 1.46 1.63 2w5fB1 LYS 443 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 2w5fB1 LYS 443 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.57 2w5fB1 LYS 443 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2w5fB1 LYS 443 HE3 0.05 0.03 0.01 -0.04 2.99 3.04 2w5fB1 ALA 444 H -0.02 0.46 -0.20 -0.55 8.40 8.10 2w5fB1 ALA 444 HA -0.06 0.05 0.44 -0.75 4.34 4.02 2w5fB1 ALA 444 HB3 -0.04 0.02 0.10 -0.04 1.41 1.44 2w5fB1 ALA 445 H -0.11 0.45 -0.22 -0.55 8.40 7.97 2w5fB1 ALA 445 HA -0.39 0.02 0.46 -0.75 4.34 3.68 2w5fB1 ALA 445 HB3 -0.15 0.02 0.09 -0.04 1.41 1.32 2w5fB1 LEU 446 H -0.21 0.57 -0.02 -0.55 8.37 8.17 2w5fB1 LEU 446 HA -0.00 -0.03 0.37 -0.75 4.35 3.93 2w5fB1 LEU 446 HB2 -0.18 -0.06 0.07 -0.04 1.64 1.43 2w5fB1 LEU 446 HB3 -0.06 0.11 0.15 -0.04 1.64 1.81 2w5fB1 LEU 446 HG 0.01 0.07 -0.26 -0.04 1.64 1.42 2w5fB1 LEU 446 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 2w5fB1 LEU 446 HD23 0.08 0.01 -0.17 -0.04 0.89 0.77 2w5fB1 GLN 447 H -0.08 0.59 -0.23 -0.55 8.47 8.20 2w5fB1 GLN 447 HA -0.03 0.07 0.39 -0.75 4.36 4.03 2w5fB1 GLN 447 HB2 -0.03 0.05 0.10 -0.04 2.15 2.23 2w5fB1 GLN 447 HB3 -0.07 0.05 0.10 -0.04 2.02 2.06 2w5fB1 GLN 447 HG2 -0.03 -0.04 -0.04 -0.04 2.40 2.25 2w5fB1 GLN 447 HG3 -0.04 -0.02 -0.15 -0.04 2.39 2.14 2w5fB1 GLN 447 HE21 0.00 0.09 -0.01 -0.04 6.97 7.02 2w5fB1 GLN 447 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.59 2w5fB1 LYS 448 H -0.20 0.44 -0.18 -0.55 8.42 7.93 2w5fB1 LYS 448 HA -0.13 0.03 0.38 -0.75 4.32 3.85 2w5fB1 LYS 448 HB2 -0.22 0.09 0.13 -0.04 1.87 1.83 2w5fB1 LYS 448 HB3 -0.51 0.03 0.14 -0.04 1.79 1.41 2w5fB1 LYS 448 HG2 -0.20 -0.00 -0.17 -0.04 1.46 1.05 2w5fB1 LYS 448 HG3 -0.14 -0.00 0.00 -0.04 1.46 1.28 2w5fB1 LYS 448 HD2 -0.17 -0.02 -0.08 -0.04 1.69 1.38 2w5fB1 LYS 448 HD3 -0.30 -0.03 -0.13 -0.04 1.68 1.18 2w5fB1 LYS 448 HE2 -0.11 -0.10 -0.11 -0.04 2.99 2.62 2w5fB1 LYS 448 HE3 -0.10 0.01 -0.08 -0.04 2.99 2.77 2w5fB1 TYR 449 H -0.38 0.58 -0.11 -0.55 8.29 7.83 2w5fB1 TYR 449 HA -0.09 -0.00 0.51 -0.75 4.56 4.22 2w5fB1 TYR 449 HB2 -0.07 0.09 0.07 -0.04 3.06 3.11 2w5fB1 TYR 449 HB3 -0.07 -0.04 -0.03 -0.04 2.98 2.80 2w5fB1 TYR 449 HD2 -0.09 -0.00 -0.12 -0.04 7.15 6.90 2w5fB1 TYR 449 HE2 -0.09 -0.08 -0.10 -0.04 6.85 6.53 2w5fB1 ILE 450 H 0.03 0.62 -0.07 -0.55 8.25 8.28 2w5fB1 ILE 450 HA -0.01 0.11 0.38 -0.75 4.18 3.90 2w5fB1 ILE 450 HB -0.00 0.03 0.14 -0.04 1.89 2.01 2w5fB1 ILE 450 HG12 0.04 0.01 -0.00 -0.04 1.49 1.49 2w5fB1 ILE 450 HG13 0.03 -0.05 -0.08 -0.04 1.21 1.07 2w5fB1 ILE 450 HG23 0.00 0.00 -0.08 -0.04 0.93 0.82 2w5fB1 ILE 450 HD13 0.03 0.03 -0.34 -0.04 0.88 0.57 2w5fB1 ASN 451 H -0.04 0.50 -0.33 -0.55 8.53 8.12 2w5fB1 ASN 451 HA -0.04 0.02 0.30 -0.75 4.76 4.29 2w5fB1 ASN 451 HB2 -0.06 0.11 0.12 -0.04 2.88 3.01 2w5fB1 ASN 451 HB3 -0.04 -0.08 0.03 -0.04 2.79 2.66 2w5fB1 ASN 451 HD21 -0.03 -0.08 -0.07 -0.04 7.03 6.81 2w5fB1 ASN 451 HD22 -0.05 -0.07 -0.06 -0.04 7.74 7.53 2w5fB1 ILE 452 H -0.07 0.36 -0.40 -0.55 8.25 7.59 2w5fB1 ILE 452 HA -0.07 -0.01 0.55 -0.75 4.18 3.90 2w5fB1 ILE 452 HB -0.19 0.13 0.11 -0.04 1.89 1.90 2w5fB1 ILE 452 HG12 -0.04 -0.07 0.08 -0.04 1.49 1.41 2w5fB1 ILE 452 HG13 -0.03 0.17 0.13 -0.04 1.21 1.44 2w5fB1 ILE 452 HG23 -0.26 -0.03 -0.08 -0.04 0.93 0.52 2w5fB1 ILE 452 HD13 0.02 -0.06 0.01 -0.04 0.88 0.82 2w5fB1 GLY 453 H -0.18 0.57 -0.16 -0.55 8.43 8.11 2w5fB1 GLY 453 HA2 -0.10 -0.08 0.38 -0.51 4.01 3.70 2w5fB1 GLY 453 HA3 -0.17 0.15 0.85 -0.51 4.01 4.33 2w5fB1 CYS 454 H -0.64 -0.02 -0.15 -0.55 8.50 7.14 2w5fB1 CYS 454 HA -0.34 0.17 0.60 -0.75 4.58 4.25 2w5fB1 CYS 454 HB2 -0.23 0.11 -0.16 -0.04 2.97 2.65 2w5fB1 CYS 454 HB3 -0.71 -0.01 -0.08 -0.04 2.97 2.13 2w5fB1 ASP 455 H -0.07 0.60 0.40 -0.55 8.40 8.78 2w5fB1 ASP 455 HA 0.02 0.10 0.94 -0.75 4.63 4.93 2w5fB1 ASP 455 HB2 0.10 -0.01 0.09 -0.04 2.71 2.85 2w5fB1 ASP 455 HB3 0.15 0.04 0.20 -0.04 2.70 3.05 2w5fB1 VAL 456 H 0.09 0.72 0.41 -0.55 8.24 8.91 2w5fB1 VAL 456 HA 0.12 0.19 0.97 -0.75 4.13 4.66 2w5fB1 VAL 456 HB 0.05 0.01 0.01 -0.04 2.12 2.15 2w5fB1 VAL 456 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.76 2w5fB1 VAL 456 HG23 0.06 0.02 -0.21 -0.04 0.95 0.78 2w5fB1 GLN 457 H 0.14 0.55 0.28 -0.55 8.47 8.89 2w5fB1 GLN 457 HA -0.07 0.20 0.74 -0.75 4.36 4.48 2w5fB1 GLN 457 HB2 -0.46 -0.08 -0.06 -0.04 2.15 1.51 2w5fB1 GLN 457 HB3 -0.23 0.03 -0.16 -0.04 2.02 1.61 2w5fB1 GLN 457 HG2 -0.06 -0.05 0.04 -0.04 2.40 2.29 2w5fB1 GLN 457 HG3 -0.04 0.02 -0.39 -0.04 2.39 1.94 2w5fB1 GLN 457 HE21 -0.19 0.06 -0.21 -0.04 6.97 6.58 2w5fB1 GLN 457 HE22 0.10 0.04 -0.24 -0.04 7.69 7.55 2w5fB1 ILE 458 H -0.16 0.65 0.25 -0.55 8.25 8.44 2w5fB1 ILE 458 HA -0.07 0.17 0.86 -0.75 4.18 4.38 2w5fB1 ILE 458 HB -0.25 0.02 0.30 -0.04 1.89 1.92 2w5fB1 ILE 458 HG12 0.04 -0.04 0.03 -0.04 1.49 1.49 2w5fB1 ILE 458 HG13 -0.10 -0.01 -0.06 -0.04 1.21 1.00 2w5fB1 ILE 458 HG23 -0.07 -0.00 -0.04 -0.04 0.93 0.77 2w5fB1 ILE 458 HD13 -0.11 0.01 -0.02 -0.04 0.88 0.72 2w5fB1 THR 459 H -0.13 0.31 -0.09 -0.55 8.28 7.82 2w5fB1 THR 459 HA -0.11 0.16 0.09 -0.75 4.39 3.78 2w5fB1 THR 459 HB -0.22 0.02 -0.19 -0.04 4.32 3.89 2w5fB1 THR 459 HG23 -0.20 0.04 -0.28 -0.04 1.22 0.74 2w5fB1 GLU 460 H -0.20 0.19 -0.01 -0.55 8.60 8.04 2w5fB1 GLU 460 HA 0.14 0.16 0.59 -0.75 4.29 4.43 2w5fB1 GLU 460 HB2 -0.92 -0.03 0.02 -0.04 2.09 1.13 2w5fB1 GLU 460 HB3 -1.16 -0.05 0.03 -0.04 1.99 0.77 2w5fB1 GLU 460 HG2 -1.11 0.21 -0.42 -0.04 2.34 0.98 2w5fB1 GLU 460 HG3 -0.58 -0.16 -0.45 -0.04 2.34 1.12 2w5fB1 LEU 461 H -0.00 0.48 0.02 -0.55 8.37 8.32 2w5fB1 LEU 461 HA -0.03 0.24 0.50 -0.75 4.35 4.31 2w5fB1 LEU 461 HB2 -0.02 -0.04 0.07 -0.04 1.64 1.61 2w5fB1 LEU 461 HB3 0.13 0.03 0.09 -0.04 1.64 1.85 2w5fB1 LEU 461 HG 0.13 -0.06 -0.24 -0.04 1.64 1.42 2w5fB1 LEU 461 HD13 -0.17 0.04 0.02 -0.04 0.93 0.78 2w5fB1 LEU 461 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 2w5fB1 ASP 462 H 0.11 0.47 0.51 -0.55 8.40 8.94 2w5fB1 ASP 462 HA 0.26 0.15 0.20 -0.75 4.63 4.48 2w5fB1 ASP 462 HB2 0.30 -0.09 0.06 -0.04 2.71 2.93 2w5fB1 ASP 462 HB3 0.40 0.05 0.16 -0.04 2.70 3.27 2w5fB1 ILE 463 H 0.13 0.50 0.12 -0.55 8.25 8.46 2w5fB1 ILE 463 HA -0.06 0.27 0.79 -0.75 4.18 4.42 2w5fB1 ILE 463 HB -0.26 0.04 0.03 -0.04 1.89 1.66 2w5fB1 ILE 463 HG12 -0.35 0.11 -0.37 -0.04 1.49 0.84 2w5fB1 ILE 463 HG13 -0.70 -0.07 -0.46 -0.04 1.21 -0.07 2w5fB1 ILE 463 HG23 -0.19 0.02 -0.42 -0.04 0.93 0.30 2w5fB1 ILE 463 HD13 -1.04 -0.00 -0.22 -0.04 0.88 -0.43 2w5fB1 SER 464 H 0.04 0.59 0.31 -0.55 8.46 8.85 2w5fB1 SER 464 HA 0.07 0.21 0.35 -0.75 4.49 4.38 2w5fB1 SER 464 HB2 0.03 0.08 0.09 -0.04 3.95 4.12 2w5fB1 SER 464 HB3 0.06 -0.00 0.16 -0.04 3.93 4.11 2w5fB1 THR 465 H 0.10 0.61 0.22 -0.55 8.28 8.66 2w5fB1 THR 465 HA 0.30 0.10 0.68 -0.75 4.39 4.72 2w5fB1 THR 465 HB 0.13 0.20 0.12 -0.04 4.32 4.72 2w5fB1 THR 465 HG23 0.11 0.06 -0.12 -0.04 1.22 1.23 2w5fB1 GLU 466 H 0.10 0.04 -0.31 -0.55 8.60 7.89 2w5fB1 GLU 466 HA 0.02 0.04 0.28 -0.75 4.29 3.88 2w5fB1 GLU 466 HB2 -0.02 0.05 -0.11 -0.04 2.09 1.97 2w5fB1 GLU 466 HB3 -0.03 0.07 0.13 -0.04 1.99 2.11 2w5fB1 GLU 466 HG2 0.06 0.04 0.00 -0.04 2.34 2.39 2w5fB1 GLU 466 HG3 0.19 -0.02 -0.14 -0.04 2.34 2.34 2w5fB1 ASN 467 H 0.01 0.04 -0.09 -0.55 8.53 7.93 2w5fB1 ASN 467 HA -0.01 0.19 0.21 -0.75 4.76 4.40 2w5fB1 ASN 467 HB2 -0.03 -0.09 -0.25 -0.04 2.88 2.47 2w5fB1 ASN 467 HB3 -0.04 0.13 0.10 -0.04 2.79 2.94 2w5fB1 ASN 467 HD21 -0.02 0.00 0.01 -0.04 7.03 6.98 2w5fB1 ASN 467 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 2w5fB1 GLY 468 H 0.01 -0.02 -0.33 -0.55 8.43 7.54 2w5fB1 GLY 468 HA2 0.01 -0.00 0.26 -0.51 4.01 3.77 2w5fB1 GLY 468 HA3 -0.02 0.10 0.42 -0.51 4.01 4.01 2w5fB1 LYS 469 H -0.11 0.33 -0.41 -0.55 8.42 7.67 2w5fB1 LYS 469 HA -0.19 0.03 0.46 -0.75 4.32 3.87 2w5fB1 LYS 469 HB2 -0.25 0.07 0.12 -0.04 1.87 1.77 2w5fB1 LYS 469 HB3 -0.47 0.04 0.15 -0.04 1.79 1.47 2w5fB1 LYS 469 HG2 -1.15 -0.06 -0.25 -0.04 1.46 -0.04 2w5fB1 LYS 469 HG3 -0.38 -0.01 0.04 -0.04 1.46 1.07 2w5fB1 LYS 469 HD2 -0.27 0.03 0.01 -0.04 1.69 1.43 2w5fB1 LYS 469 HD3 -0.63 -0.07 -0.04 -0.04 1.68 0.89 2w5fB1 LYS 469 HE2 -0.39 -0.05 -0.05 -0.04 2.99 2.46 2w5fB1 LYS 469 HE3 -0.21 0.03 -0.01 -0.04 2.99 2.75 2w5fB1 PHE 470 H -0.06 0.44 0.01 -0.55 8.34 8.17 2w5fB1 PHE 470 HA 0.00 0.13 0.83 -0.75 4.62 4.83 2w5fB1 PHE 470 HB2 0.00 -0.04 0.06 -0.04 3.15 3.14 2w5fB1 PHE 470 HB3 0.00 -0.02 -0.00 -0.04 3.06 3.00 2w5fB1 PHE 470 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.15 2w5fB1 PHE 470 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.24 2w5fB1 PHE 470 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.20 2w5fB1 SER 471 H 0.17 0.08 0.16 -0.55 8.46 8.32 2w5fB1 SER 471 HA 0.07 0.25 0.63 -0.75 4.49 4.69 2w5fB1 SER 471 HB2 0.05 -0.00 0.18 -0.04 3.95 4.14 2w5fB1 SER 471 HB3 0.06 0.18 0.14 -0.04 3.93 4.26 2w5fB1 LEU 472 H 0.05 0.23 0.18 -0.55 8.37 8.29 2w5fB1 LEU 472 HA 0.07 0.16 0.58 -0.75 4.35 4.41 2w5fB1 LEU 472 HB2 0.04 0.02 0.15 -0.04 1.64 1.80 2w5fB1 LEU 472 HB3 0.04 -0.02 0.11 -0.04 1.64 1.73 2w5fB1 LEU 472 HG 0.04 0.02 0.11 -0.04 1.64 1.77 2w5fB1 LEU 472 HD13 0.03 0.00 0.06 -0.04 0.93 0.98 2w5fB1 LEU 472 HD23 0.06 0.01 0.02 -0.04 0.89 0.94 2w5fB1 GLN 473 H 0.04 0.10 -0.11 -0.55 8.47 7.96 2w5fB1 GLN 473 HA 0.03 0.13 0.53 -0.75 4.36 4.30 2w5fB1 GLN 473 HB2 0.03 -0.04 0.11 -0.04 2.15 2.21 2w5fB1 GLN 473 HB3 0.03 0.07 -0.11 -0.04 2.02 1.97 2w5fB1 GLN 473 HG2 0.02 -0.00 0.03 -0.04 2.40 2.41 2w5fB1 GLN 473 HG3 0.02 0.07 0.01 -0.04 2.39 2.45 2w5fB1 GLN 473 HE21 0.01 0.06 -0.02 -0.04 6.97 6.99 2w5fB1 GLN 473 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2w5fB1 GLN 474 H 0.05 0.04 -0.19 -0.55 8.47 7.82 2w5fB1 GLN 474 HA 0.00 0.08 0.45 -0.75 4.36 4.15 2w5fB1 GLN 474 HB2 0.10 0.03 0.14 -0.04 2.15 2.37 2w5fB1 GLN 474 HB3 -0.03 0.18 0.05 -0.04 2.02 2.18 2w5fB1 GLN 474 HG2 0.05 0.05 0.07 -0.04 2.40 2.52 2w5fB1 GLN 474 HG3 0.07 -0.08 0.08 -0.04 2.39 2.42 2w5fB1 GLN 474 HE21 0.23 0.06 0.04 -0.04 6.97 7.26 2w5fB1 GLN 474 HE22 0.11 -0.00 0.04 -0.04 7.69 7.79 2w5fB1 GLN 475 H 0.05 0.46 -0.21 -0.55 8.47 8.22 2w5fB1 GLN 475 HA -0.03 0.04 0.41 -0.75 4.36 4.02 2w5fB1 GLN 475 HB2 0.07 0.03 -0.01 -0.04 2.15 2.20 2w5fB1 GLN 475 HB3 0.09 0.01 0.12 -0.04 2.02 2.20 2w5fB1 GLN 475 HG2 0.32 -0.08 -0.35 -0.04 2.40 2.25 2w5fB1 GLN 475 HG3 0.13 0.00 -0.06 -0.04 2.39 2.42 2w5fB1 GLN 475 HE21 0.16 0.47 0.32 -0.04 6.97 7.88 2w5fB1 GLN 475 HE22 0.14 0.41 0.09 -0.04 7.69 8.29 2w5fB1 ALA 476 H 0.06 0.49 -0.26 -0.55 8.40 8.15 2w5fB1 ALA 476 HA 0.11 -0.04 0.42 -0.75 4.34 4.07 2w5fB1 ALA 476 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 2w5fB1 ASP 477 H 0.02 0.52 -0.18 -0.55 8.40 8.21 2w5fB1 ASP 477 HA 0.01 0.05 0.40 -0.75 4.63 4.33 2w5fB1 ASP 477 HB2 -0.02 0.16 0.17 -0.04 2.71 2.98 2w5fB1 ASP 477 HB3 -0.02 -0.05 0.00 -0.04 2.70 2.59 2w5fB1 LYS 478 H -0.03 0.44 -0.29 -0.55 8.42 7.97 2w5fB1 LYS 478 HA -0.10 -0.00 0.41 -0.75 4.32 3.87 2w5fB1 LYS 478 HB2 -0.16 0.11 -0.02 -0.04 1.87 1.76 2w5fB1 LYS 478 HB3 -0.18 0.06 0.06 -0.04 1.79 1.69 2w5fB1 LYS 478 HG2 -0.25 0.18 -0.09 -0.04 1.46 1.26 2w5fB1 LYS 478 HG3 -0.27 -0.07 -0.18 -0.04 1.46 0.90 2w5fB1 LYS 478 HD2 -0.17 -0.10 -0.04 -0.04 1.69 1.34 2w5fB1 LYS 478 HD3 -0.20 -0.01 -0.51 -0.04 1.68 0.93 2w5fB1 LYS 478 HE2 -0.30 -0.08 -0.06 -0.04 2.99 2.51 2w5fB1 LYS 478 HE3 -0.19 -0.21 -0.01 -0.04 2.99 2.54 2w5fB1 TYR 479 H 0.06 0.64 -0.02 -0.55 8.29 8.42 2w5fB1 TYR 479 HA 0.05 -0.00 0.44 -0.75 4.56 4.29 2w5fB1 TYR 479 HB2 -0.02 0.06 0.16 -0.04 3.06 3.23 2w5fB1 TYR 479 HB3 -0.03 0.04 -0.08 -0.04 2.98 2.87 2w5fB1 TYR 479 HD2 0.14 0.01 -0.10 -0.04 7.15 7.16 2w5fB1 TYR 479 HE2 0.13 0.06 -0.17 -0.04 6.85 6.83 2w5fB1 LYS 480 H 0.10 0.60 -0.23 -0.55 8.42 8.34 2w5fB1 LYS 480 HA 0.08 0.04 0.31 -0.75 4.32 3.99 2w5fB1 LYS 480 HB2 0.02 0.04 0.04 -0.04 1.87 1.94 2w5fB1 LYS 480 HB3 0.03 0.08 0.08 -0.04 1.79 1.93 2w5fB1 LYS 480 HG2 0.04 -0.04 -0.10 -0.04 1.46 1.32 2w5fB1 LYS 480 HG3 0.01 0.14 -0.14 -0.04 1.46 1.43 2w5fB1 LYS 480 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.56 2w5fB1 LYS 480 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.56 2w5fB1 LYS 480 HE2 -0.00 0.21 -0.02 -0.04 2.99 3.14 2w5fB1 LYS 480 HE3 0.00 -0.07 -0.03 -0.04 2.99 2.85 2w5fB1 ALA 481 H 0.02 0.45 -0.23 -0.55 8.40 8.09 2w5fB1 ALA 481 HA 0.03 0.04 0.36 -0.75 4.34 4.01 2w5fB1 ALA 481 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2w5fB1 VAL 482 H -0.03 0.52 -0.18 -0.55 8.24 7.99 2w5fB1 VAL 482 HA -0.16 0.01 0.53 -0.75 4.13 3.75 2w5fB1 VAL 482 HB -0.09 0.10 0.14 -0.04 2.12 2.23 2w5fB1 VAL 482 HG13 -0.27 -0.02 -0.13 -0.04 0.97 0.51 2w5fB1 VAL 482 HG23 -0.63 0.02 -0.02 -0.04 0.95 0.28 2w5fB1 PHE 483 H 0.35 0.59 0.01 -0.55 8.34 8.74 2w5fB1 PHE 483 HA -0.00 0.00 0.46 -0.75 4.62 4.33 2w5fB1 PHE 483 HB2 0.06 0.10 0.14 -0.04 3.15 3.41 2w5fB1 PHE 483 HB3 0.12 0.04 -0.03 -0.04 3.06 3.15 2w5fB1 PHE 483 HD2 -0.22 0.11 0.02 -0.04 7.28 7.15 2w5fB1 PHE 483 HE2 -0.08 -0.01 -0.06 -0.04 7.38 7.19 2w5fB1 PHE 483 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.19 2w5fB1 GLN 484 H 0.18 0.69 -0.16 -0.55 8.47 8.63 2w5fB1 GLN 484 HA 0.15 0.04 0.45 -0.75 4.36 4.24 2w5fB1 GLN 484 HB2 0.09 0.09 0.09 -0.04 2.15 2.39 2w5fB1 GLN 484 HB3 0.07 0.02 0.09 -0.04 2.02 2.16 2w5fB1 GLN 484 HG2 0.05 -0.05 -0.05 -0.04 2.40 2.31 2w5fB1 GLN 484 HG3 0.07 -0.04 -0.11 -0.04 2.39 2.26 2w5fB1 GLN 484 HE21 0.04 0.08 -0.01 -0.04 6.97 7.04 2w5fB1 GLN 484 HE22 0.06 -0.07 0.02 -0.04 7.69 7.66 2w5fB1 ALA 485 H 0.08 0.42 -0.30 -0.55 8.40 8.05 2w5fB1 ALA 485 HA 0.08 0.01 0.45 -0.75 4.34 4.13 2w5fB1 ALA 485 HB3 0.11 0.01 0.12 -0.04 1.41 1.61 2w5fB1 ALA 486 H 0.06 0.44 -0.14 -0.55 8.40 8.22 2w5fB1 ALA 486 HA 0.08 -0.01 0.47 -0.75 4.34 4.13 2w5fB1 ALA 486 HB3 -0.15 0.02 0.07 -0.04 1.41 1.31 2w5fB1 VAL 487 H 0.25 0.61 -0.05 -0.55 8.24 8.50 2w5fB1 VAL 487 HA 0.28 0.06 0.41 -0.75 4.13 4.13 2w5fB1 VAL 487 HB 0.11 0.03 0.14 -0.04 2.12 2.36 2w5fB1 VAL 487 HG13 -0.17 0.00 -0.14 -0.04 0.97 0.63 2w5fB1 VAL 487 HG23 0.09 0.03 -0.03 -0.04 0.95 1.00 2w5fB1 ASP 488 H 0.13 0.56 -0.25 -0.55 8.40 8.28 2w5fB1 ASP 488 HA 0.11 0.01 0.30 -0.75 4.63 4.29 2w5fB1 ASP 488 HB2 0.08 0.09 0.19 -0.04 2.71 3.03 2w5fB1 ASP 488 HB3 0.07 -0.07 0.00 -0.04 2.70 2.66 2w5fB1 ILE 489 H 0.12 0.50 -0.09 -0.55 8.25 8.22 2w5fB1 ILE 489 HA 0.07 -0.03 0.50 -0.75 4.18 3.97 2w5fB1 ILE 489 HB 0.11 0.10 0.21 -0.04 1.89 2.26 2w5fB1 ILE 489 HG12 0.06 0.10 0.07 -0.04 1.49 1.69 2w5fB1 ILE 489 HG13 0.05 -0.10 -0.05 -0.04 1.21 1.07 2w5fB1 ILE 489 HG23 0.07 0.01 -0.14 -0.04 0.93 0.84 2w5fB1 ILE 489 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 2w5fB1 ASN 490 H 0.21 0.47 -0.12 -0.55 8.53 8.55 2w5fB1 ASN 490 HA 0.13 0.04 0.32 -0.75 4.76 4.49 2w5fB1 ASN 490 HB2 0.41 0.07 0.17 -0.04 2.88 3.49 2w5fB1 ASN 490 HB3 0.16 0.04 0.08 -0.04 2.79 3.03 2w5fB1 ASN 490 HD21 0.40 0.51 0.20 -0.04 7.03 8.09 2w5fB1 ASN 490 HD22 0.31 0.02 0.14 -0.04 7.74 8.17 2w5fB1 ARG 491 H 0.19 0.38 -0.24 -0.55 8.46 8.24 2w5fB1 ARG 491 HA 0.10 0.06 0.53 -0.75 4.34 4.28 2w5fB1 ARG 491 HB2 0.13 0.06 0.10 -0.04 1.90 2.15 2w5fB1 ARG 491 HB3 0.10 -0.09 0.06 -0.04 1.80 1.82 2w5fB1 ARG 491 HG2 0.22 -0.03 0.02 -0.04 1.67 1.83 2w5fB1 ARG 491 HG3 0.39 0.11 0.00 -0.04 1.67 2.13 2w5fB1 ARG 491 HD2 0.13 -0.03 -0.17 -0.04 3.22 3.11 2w5fB1 ARG 491 HD3 0.11 -0.06 -0.03 -0.04 3.22 3.20 2w5fB1 THR 492 H 0.09 0.33 -0.36 -0.55 8.28 7.78 2w5fB1 THR 492 HA 0.05 0.00 0.58 -0.75 4.39 4.27 2w5fB1 THR 492 HB 0.05 0.11 0.32 -0.04 4.32 4.76 2w5fB1 THR 492 HG23 0.03 -0.05 -0.10 -0.04 1.22 1.05 2w5fB1 SER 493 H 0.05 0.62 0.21 -0.55 8.46 8.80 2w5fB1 SER 493 HA 0.03 0.09 0.72 -0.75 4.49 4.58 2w5fB1 SER 493 HB2 0.02 0.01 -0.52 -0.04 3.95 3.43 2w5fB1 SER 493 HB3 0.02 -0.07 -0.08 -0.04 3.93 3.75 2w5fB1 SER 494 H 0.03 0.09 -0.07 -0.55 8.46 7.96 2w5fB1 SER 494 HA 0.03 0.15 0.20 -0.75 4.49 4.12 2w5fB1 SER 494 HB2 0.02 0.13 0.14 -0.04 3.95 4.20 2w5fB1 SER 494 HB3 0.03 -0.12 0.54 -0.04 3.93 4.33 2w5fB1 LYS 495 H 0.02 0.12 0.02 -0.55 8.42 8.01 2w5fB1 LYS 495 HA 0.03 0.26 -0.04 -0.75 4.32 3.81 2w5fB1 LYS 495 HB2 0.02 0.01 0.24 -0.04 1.87 2.10 2w5fB1 LYS 495 HB3 0.00 -0.07 0.26 -0.04 1.79 1.94 2w5fB1 LYS 495 HG2 0.02 0.27 -0.02 -0.04 1.46 1.69 2w5fB1 LYS 495 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 2w5fB1 LYS 495 HD2 0.05 -0.06 0.08 -0.04 1.69 1.72 2w5fB1 LYS 495 HD3 0.07 0.00 0.12 -0.04 1.68 1.83 2w5fB1 LYS 495 HE2 0.06 -0.04 0.04 -0.04 2.99 3.01 2w5fB1 LYS 495 HE3 0.11 -0.05 0.03 -0.04 2.99 3.05 2w5fB1 GLY 496 H -0.01 0.10 0.16 -0.55 8.43 8.13 2w5fB1 GLY 496 HA2 0.00 0.04 0.31 -0.51 4.01 3.84 2w5fB1 GLY 496 HA3 -0.02 0.24 0.33 -0.51 4.01 4.04 2w5fB1 LYS 497 H 0.05 0.14 0.25 -0.55 8.42 8.31 2w5fB1 LYS 497 HA 0.09 0.19 0.74 -0.75 4.32 4.58 2w5fB1 LYS 497 HB2 0.10 -0.07 -0.03 -0.04 1.87 1.83 2w5fB1 LYS 497 HB3 0.13 0.13 0.02 -0.04 1.79 2.03 2w5fB1 LYS 497 HG2 0.06 0.12 -0.36 -0.04 1.46 1.24 2w5fB1 LYS 497 HG3 0.06 0.01 -0.07 -0.04 1.46 1.42 2w5fB1 LYS 497 HD2 0.09 -0.02 0.02 -0.04 1.69 1.73 2w5fB1 LYS 497 HD3 0.07 0.15 -0.20 -0.04 1.68 1.66 2w5fB1 LYS 497 HE2 0.04 -0.02 -0.15 -0.04 2.99 2.82 2w5fB1 LYS 497 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2w5fB1 VAL 498 H 0.15 0.20 0.13 -0.55 8.24 8.17 2w5fB1 VAL 498 HA 0.06 0.20 0.98 -0.75 4.13 4.62 2w5fB1 VAL 498 HB 0.15 0.10 0.13 -0.04 2.12 2.47 2w5fB1 VAL 498 HG13 -0.29 -0.04 -0.17 -0.04 0.97 0.43 2w5fB1 VAL 498 HG23 0.02 -0.03 0.02 -0.04 0.95 0.91 2w5fB1 THR 499 H 0.10 0.44 0.34 -0.55 8.28 8.61 2w5fB1 THR 499 HA 0.24 0.38 0.97 -0.75 4.39 5.23 2w5fB1 THR 499 HB 0.19 0.01 0.08 -0.04 4.32 4.56 2w5fB1 THR 499 HG23 0.15 0.04 -0.15 -0.04 1.22 1.22 2w5fB1 ALA 500 H -0.01 0.18 0.21 -0.55 8.40 8.24 2w5fB1 ALA 500 HA 0.15 0.28 0.48 -0.75 4.34 4.50 2w5fB1 ALA 500 HB3 0.13 -0.01 -0.13 -0.04 1.41 1.36 2w5fB1 VAL 501 H -0.06 0.85 0.19 -0.55 8.24 8.67 2w5fB1 VAL 501 HA -0.29 0.08 0.78 -0.75 4.13 3.94 2w5fB1 VAL 501 HB -0.60 0.05 0.13 -0.04 2.12 1.66 2w5fB1 VAL 501 HG13 -0.90 -0.03 -0.12 -0.04 0.97 -0.12 2w5fB1 VAL 501 HG23 -1.29 -0.00 -0.13 -0.04 0.95 -0.51 2w5fB1 CYS 502 H -0.07 0.75 0.16 -0.55 8.50 8.79 2w5fB1 CYS 502 HA 0.10 0.10 0.93 -0.75 4.58 4.95 2w5fB1 CYS 502 HB2 0.04 0.11 -0.11 -0.04 2.97 2.96 2w5fB1 CYS 502 HB3 0.05 0.02 -0.25 -0.04 2.97 2.75 2w5fB1 VAL 503 H 0.11 0.65 0.24 -0.55 8.24 8.69 2w5fB1 VAL 503 HA 0.21 0.23 0.90 -0.75 4.13 4.72 2w5fB1 VAL 503 HB 0.27 -0.02 0.03 -0.04 2.12 2.36 2w5fB1 VAL 503 HG13 0.37 -0.02 -0.09 -0.04 0.97 1.19 2w5fB1 VAL 503 HG23 0.16 0.04 0.12 -0.04 0.95 1.23 2w5fB1 TRP 504 H 0.37 0.63 -0.12 -0.55 7.97 8.30 2w5fB1 TRP 504 HA -0.06 0.10 0.30 -0.75 4.62 4.21 2w5fB1 TRP 504 HB2 0.04 0.08 -0.17 -0.04 3.23 3.14 2w5fB1 TRP 504 HB3 0.22 -0.08 0.06 -0.04 3.23 3.39 2w5fB1 TRP 504 HD1 -0.44 -0.15 0.03 -0.04 7.22 6.63 2w5fB1 TRP 504 HE1 -0.73 -0.04 -0.03 -0.04 10.20 9.36 2w5fB1 TRP 504 HE3 -0.18 0.12 -0.17 -0.04 7.59 7.32 2w5fB1 TRP 504 HZ2 -0.35 0.10 -0.01 -0.04 7.44 7.14 2w5fB1 TRP 504 HZ3 -0.38 0.07 -0.18 -0.04 7.13 6.61 2w5fB1 TRP 504 HH2 -0.73 0.08 -0.15 -0.04 7.19 6.35 2w5fB1 GLY 505 H -0.13 0.48 0.06 -0.55 8.43 8.29 2w5fB1 GLY 505 HA2 -0.22 0.03 0.40 -0.51 4.01 3.71 2w5fB1 GLY 505 HA3 -0.02 0.20 0.80 -0.51 4.01 4.48 2w5fB1 PRO 506 HA -0.00 0.16 0.67 -0.51 4.44 4.76 2w5fB1 PRO 506 HB2 -0.02 0.01 0.02 -0.04 2.28 2.24 2w5fB1 PRO 506 HB3 -0.07 0.09 0.14 -0.04 2.02 2.14 2w5fB1 PRO 506 HG2 -0.02 -0.05 0.13 -0.04 2.03 2.04 2w5fB1 PRO 506 HG3 -0.07 0.03 0.15 -0.04 2.03 2.10 2w5fB1 PRO 506 HD2 -0.06 0.23 0.33 -0.04 3.68 4.14 2w5fB1 PRO 506 HD3 -0.15 0.28 0.30 -0.04 3.65 4.04 2w5fB1 ASN 507 H 0.06 0.32 0.05 -0.55 8.53 8.42 2w5fB1 ASN 507 HA 0.20 0.15 0.59 -0.75 4.76 4.94 2w5fB1 ASN 507 HB2 0.13 0.19 -0.23 -0.04 2.88 2.92 2w5fB1 ASN 507 HB3 0.10 0.14 -0.37 -0.04 2.79 2.61 2w5fB1 ASN 507 HD21 0.01 0.02 -0.10 -0.04 7.03 6.92 2w5fB1 ASN 507 HD22 0.00 0.07 -0.16 -0.04 7.74 7.61 2w5fB1 ASP 508 H 0.11 0.46 0.04 -0.55 8.40 8.46 2w5fB1 ASP 508 HA 0.10 0.07 0.16 -0.75 4.63 4.21 2w5fB1 ASP 508 HB2 0.07 -0.13 0.12 -0.04 2.71 2.73 2w5fB1 ASP 508 HB3 0.07 0.04 0.10 -0.04 2.70 2.87 2w5fB1 ALA 509 H 0.06 0.12 -0.40 -0.55 8.40 7.64 2w5fB1 ALA 509 HA 0.04 0.11 0.67 -0.75 4.34 4.41 2w5fB1 ALA 509 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 2w5fB1 ASN 510 H 0.06 0.37 -0.51 -0.55 8.53 7.90 2w5fB1 ASN 510 HA 0.03 0.17 0.76 -0.75 4.76 4.97 2w5fB1 ASN 510 HB2 0.01 -0.03 0.10 -0.04 2.88 2.91 2w5fB1 ASN 510 HB3 -0.02 -0.03 0.17 -0.04 2.79 2.86 2w5fB1 ASN 510 HD21 0.00 0.07 -0.14 -0.04 7.03 6.92 2w5fB1 ASN 510 HD22 0.01 -0.07 -0.18 -0.04 7.74 7.46 2w5fB1 THR 511 H 0.08 0.22 -0.11 -0.55 8.28 7.93 2w5fB1 THR 511 HA 0.21 0.33 0.97 -0.75 4.39 5.15 2w5fB1 THR 511 HB 0.17 0.12 -0.14 -0.04 4.32 4.43 2w5fB1 THR 511 HG23 0.08 -0.02 -0.21 -0.04 1.22 1.04 2w5fB1 TRP 512 H 0.68 0.32 0.12 -0.55 7.97 8.54 2w5fB1 TRP 512 HA 0.07 0.11 0.42 -0.75 4.62 4.47 2w5fB1 TRP 512 HB2 0.13 0.03 0.09 -0.04 3.23 3.43 2w5fB1 TRP 512 HB3 0.19 0.03 0.08 -0.04 3.23 3.49 2w5fB1 TRP 512 HD1 0.33 -0.02 0.09 -0.04 7.22 7.58 2w5fB1 TRP 512 HE1 0.06 0.05 -0.03 -0.04 10.20 10.25 2w5fB1 TRP 512 HE3 0.07 -0.00 -0.04 -0.04 7.59 7.58 2w5fB1 TRP 512 HZ2 -1.18 -0.01 -0.03 -0.04 7.44 6.17 2w5fB1 TRP 512 HZ3 -0.03 -0.01 -0.04 -0.04 7.13 7.01 2w5fB1 TRP 512 HH2 -0.33 -0.03 -0.03 -0.04 7.19 6.75 2w5fB1 LEU 513 H -0.02 0.02 -0.38 -0.55 8.37 7.44 2w5fB1 LEU 513 HA -0.58 0.14 0.52 -0.75 4.35 3.68 2w5fB1 LEU 513 HB2 -0.08 0.02 -0.06 -0.04 1.64 1.48 2w5fB1 LEU 513 HB3 -0.20 -0.03 0.06 -0.04 1.64 1.43 2w5fB1 LEU 513 HG -0.22 -0.02 -0.03 -0.04 1.64 1.33 2w5fB1 LEU 513 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 2w5fB1 LEU 513 HD23 -1.02 0.01 -0.07 -0.04 0.89 -0.23 2w5fB1 GLY 514 H 0.01 0.32 -0.47 -0.55 8.43 7.74 2w5fB1 GLY 514 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 2w5fB1 GLY 514 HA3 -0.03 0.17 0.74 -0.51 4.01 4.38 2w5fB1 SER 515 H 0.02 0.23 0.15 -0.55 8.46 8.32 2w5fB1 SER 515 HA 0.04 0.10 0.44 -0.75 4.49 4.32 2w5fB1 SER 515 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 2w5fB1 SER 515 HB3 0.03 -0.04 0.08 -0.04 3.93 3.97 2w5fB1 GLN 516 H 0.01 0.12 -0.27 -0.55 8.47 7.78 2w5fB1 GLN 516 HA 0.01 0.13 0.51 -0.75 4.36 4.26 2w5fB1 GLN 516 HB2 -0.00 0.06 0.09 -0.04 2.15 2.26 2w5fB1 GLN 516 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 2w5fB1 GLN 516 HG2 -0.01 -0.05 -0.27 -0.04 2.40 2.02 2w5fB1 GLN 516 HG3 -0.02 0.06 -0.03 -0.04 2.39 2.37 2w5fB1 GLN 516 HE21 -0.05 0.09 0.10 -0.04 6.97 7.07 2w5fB1 GLN 516 HE22 -0.04 -0.03 0.01 -0.04 7.69 7.58 2w5fB1 ASN 517 H 0.01 0.51 -0.39 -0.55 8.53 8.11 2w5fB1 ASN 517 HA 0.03 -0.06 0.82 -0.75 4.76 4.80 2w5fB1 ASN 517 HB2 -0.01 0.24 -0.02 -0.04 2.88 3.05 2w5fB1 ASN 517 HB3 0.02 -0.18 0.17 -0.04 2.79 2.77 2w5fB1 ASN 517 HD21 -0.07 0.01 0.03 -0.04 7.03 6.95 2w5fB1 ASN 517 HD22 -0.08 0.34 0.01 -0.04 7.74 7.97 2w5fB1 ALA 518 H 0.05 0.45 -0.38 -0.55 8.40 7.98 2w5fB1 ALA 518 HA 0.07 -0.01 0.35 -0.75 4.34 3.99 2w5fB1 ALA 518 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 2w5fB1 PRO 519 HA 0.15 0.45 0.19 -0.51 4.44 4.72 2w5fB1 PRO 519 HB2 0.22 -0.03 -0.09 -0.04 2.28 2.34 2w5fB1 PRO 519 HB3 0.13 -0.02 -0.24 -0.04 2.02 1.85 2w5fB1 PRO 519 HG2 0.16 -0.03 -0.13 -0.04 2.03 2.00 2w5fB1 PRO 519 HG3 0.08 0.00 -0.23 -0.04 2.03 1.84 2w5fB1 PRO 519 HD2 0.13 0.05 -0.06 -0.04 3.68 3.76 2w5fB1 PRO 519 HD3 0.09 0.06 -0.11 -0.04 3.65 3.64 2w5fB1 LEU 520 H 0.16 0.03 -0.33 -0.55 8.37 7.68 2w5fB1 LEU 520 HA 0.30 0.28 0.63 -0.75 4.35 4.82 2w5fB1 LEU 520 HB2 0.16 -0.10 -0.30 -0.04 1.64 1.37 2w5fB1 LEU 520 HB3 0.20 -0.02 -0.12 -0.04 1.64 1.65 2w5fB1 LEU 520 HG 0.23 -0.18 -0.51 -0.04 1.64 1.14 2w5fB1 LEU 520 HD13 0.15 0.01 -0.46 -0.04 0.93 0.59 2w5fB1 LEU 520 HD23 0.28 0.10 -0.26 -0.04 0.89 0.97 2w5fB1 LEU 521 H 0.13 0.25 0.04 -0.55 8.37 8.25 2w5fB1 LEU 521 HA -0.27 0.06 0.43 -0.75 4.35 3.81 2w5fB1 LEU 521 HB2 0.12 0.11 0.06 -0.04 1.64 1.89 2w5fB1 LEU 521 HB3 -0.30 -0.04 0.07 -0.04 1.64 1.33 2w5fB1 LEU 521 HG -0.24 -0.03 -0.07 -0.04 1.64 1.27 2w5fB1 LEU 521 HD13 0.11 0.04 -0.04 -0.04 0.93 1.00 2w5fB1 LEU 521 HD23 -0.86 0.00 -0.23 -0.04 0.89 -0.23 2w5fB1 PHE 522 H 0.19 0.10 -0.08 -0.55 8.34 8.00 2w5fB1 PHE 522 HA -0.01 0.25 0.83 -0.75 4.62 4.94 2w5fB1 PHE 522 HB2 0.05 0.17 0.15 -0.04 3.15 3.48 2w5fB1 PHE 522 HB3 -0.00 -0.08 -0.15 -0.04 3.06 2.79 2w5fB1 PHE 522 HD2 0.02 -0.00 -0.39 -0.04 7.28 6.87 2w5fB1 PHE 522 HE2 -0.16 0.04 -0.03 -0.04 7.38 7.19 2w5fB1 PHE 522 HZ -0.47 0.04 -0.01 -0.04 7.32 6.84 2w5fB1 ASN 523 H 0.12 0.61 0.15 -0.55 8.53 8.85 2w5fB1 ASN 523 HA 0.08 0.12 0.66 -0.75 4.76 4.86 2w5fB1 ASN 523 HB2 0.05 -0.04 0.18 -0.04 2.88 3.03 2w5fB1 ASN 523 HB3 0.04 0.13 0.06 -0.04 2.79 2.98 2w5fB1 ASN 523 HD21 0.03 0.07 -0.01 -0.04 7.03 7.08 2w5fB1 ASN 523 HD22 0.03 0.07 0.01 -0.04 7.74 7.81 2w5fB1 ALA 524 H 0.05 0.24 0.14 -0.55 8.40 8.28 2w5fB1 ALA 524 HA 0.05 -0.09 0.35 -0.75 4.34 3.90 2w5fB1 ALA 524 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 2w5fB1 ASN 525 H 0.04 -0.01 -0.43 -0.55 8.53 7.59 2w5fB1 ASN 525 HA 0.02 0.25 0.68 -0.75 4.76 4.95 2w5fB1 ASN 525 HB2 0.02 -0.05 0.02 -0.04 2.88 2.83 2w5fB1 ASN 525 HB3 0.01 0.10 0.13 -0.04 2.79 2.99 2w5fB1 ASN 525 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 2w5fB1 ASN 525 HD22 0.01 0.07 -0.05 -0.04 7.74 7.73 2w5fB1 ASN 526 H 0.06 0.45 -0.46 -0.55 8.53 8.03 2w5fB1 ASN 526 HA 0.07 0.04 0.17 -0.75 4.76 4.29 2w5fB1 ASN 526 HB2 -0.04 0.17 -0.15 -0.04 2.88 2.81 2w5fB1 ASN 526 HB3 -0.14 0.05 0.17 -0.04 2.79 2.83 2w5fB1 ASN 526 HD21 -0.04 -0.12 -0.29 -0.04 7.03 6.54 2w5fB1 ASN 526 HD22 -0.05 0.04 -0.24 -0.04 7.74 7.45 2w5fB1 GLN 527 H 0.09 -0.16 -0.45 -0.55 8.47 7.40 2w5fB1 GLN 527 HA 0.08 0.00 0.77 -0.75 4.36 4.46 2w5fB1 GLN 527 HB2 0.04 0.00 0.02 -0.04 2.15 2.17 2w5fB1 GLN 527 HB3 0.02 0.00 0.01 -0.04 2.02 2.01 2w5fB1 GLN 527 HG2 0.03 0.00 -0.12 -0.04 2.40 2.26 2w5fB1 GLN 527 HG3 0.02 0.00 -0.02 -0.04 2.39 2.35 2w5fB1 GLN 527 HE21 0.00 0.03 0.02 -0.04 6.97 6.98 2w5fB1 GLN 527 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2w5fB1 PRO 528 HA -0.68 0.12 0.57 -0.51 4.44 3.94 2w5fB1 PRO 528 HB2 -0.19 0.05 0.01 -0.04 2.28 2.11 2w5fB1 PRO 528 HB3 -0.86 0.07 0.12 -0.04 2.02 1.30 2w5fB1 PRO 528 HG2 -0.07 0.02 0.10 -0.04 2.03 2.04 2w5fB1 PRO 528 HG3 -0.16 0.12 0.10 -0.04 2.03 2.04 2w5fB1 PRO 528 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 2w5fB1 PRO 528 HD3 0.08 0.27 0.23 -0.04 3.65 4.20 2w5fB1 LYS 529 H -0.29 0.62 0.41 -0.55 8.42 8.61 2w5fB1 LYS 529 HA -0.04 0.17 0.68 -0.75 4.32 4.38 2w5fB1 LYS 529 HB2 -0.10 0.07 0.04 -0.04 1.87 1.84 2w5fB1 LYS 529 HB3 -0.02 -0.05 0.13 -0.04 1.79 1.81 2w5fB1 LYS 529 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 2w5fB1 LYS 529 HG3 -0.02 -0.02 -0.18 -0.04 1.46 1.19 2w5fB1 LYS 529 HD2 0.05 -0.14 -0.47 -0.04 1.69 1.08 2w5fB1 LYS 529 HD3 0.00 0.08 -0.57 -0.04 1.68 1.15 2w5fB1 LYS 529 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 2w5fB1 LYS 529 HE3 0.05 -0.07 -0.03 -0.04 2.99 2.89 2w5fB1 PRO 530 HA -0.01 0.13 0.55 -0.51 4.44 4.60 2w5fB1 PRO 530 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 2w5fB1 PRO 530 HB3 0.01 0.07 0.04 -0.04 2.02 2.09 2w5fB1 PRO 530 HG2 0.02 -0.05 0.00 -0.04 2.03 1.95 2w5fB1 PRO 530 HG3 0.01 0.11 0.06 -0.04 2.03 2.16 2w5fB1 PRO 530 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 2w5fB1 PRO 530 HD3 -0.00 0.18 0.16 -0.04 3.65 3.95 2w5fB1 ALA 531 H -0.03 0.12 -0.23 -0.55 8.40 7.72 2w5fB1 ALA 531 HA -0.02 0.04 0.42 -0.75 4.34 4.02 2w5fB1 ALA 531 HB3 -0.17 0.02 -0.05 -0.04 1.41 1.18 2w5fB1 TYR 532 H -0.13 0.15 -0.17 -0.55 8.29 7.59 2w5fB1 TYR 532 HA -0.36 0.04 0.42 -0.75 4.56 3.91 2w5fB1 TYR 532 HB2 -0.67 0.09 0.23 -0.04 3.06 2.66 2w5fB1 TYR 532 HB3 -0.34 0.08 0.15 -0.04 2.98 2.82 2w5fB1 TYR 532 HD2 -0.31 -0.02 -0.14 -0.04 7.15 6.64 2w5fB1 TYR 532 HE2 -0.04 0.02 -0.01 -0.04 6.85 6.78 2w5fB1 ASN 533 H 0.01 0.34 -0.13 -0.55 8.53 8.20 2w5fB1 ASN 533 HA -0.04 0.07 0.39 -0.75 4.76 4.43 2w5fB1 ASN 533 HB2 -0.00 0.05 0.10 -0.04 2.88 2.98 2w5fB1 ASN 533 HB3 0.01 0.01 -0.00 -0.04 2.79 2.77 2w5fB1 ASN 533 HD21 0.02 0.01 -0.11 -0.04 7.03 6.91 2w5fB1 ASN 533 HD22 0.01 -0.06 -0.05 -0.04 7.74 7.60 2w5fB1 ALA 534 H -0.08 0.44 -0.22 -0.55 8.40 7.99 2w5fB1 ALA 534 HA -0.04 0.05 0.41 -0.75 4.34 4.00 2w5fB1 ALA 534 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.40 2w5fB1 VAL 535 H -0.25 0.50 -0.09 -0.55 8.24 7.86 2w5fB1 VAL 535 HA -0.20 0.02 0.36 -0.75 4.13 3.55 2w5fB1 VAL 535 HB -0.58 0.08 0.14 -0.04 2.12 1.72 2w5fB1 VAL 535 HG13 -1.00 -0.01 -0.11 -0.04 0.97 -0.19 2w5fB1 VAL 535 HG23 -0.46 -0.00 -0.09 -0.04 0.95 0.35 2w5fB1 ALA 536 H -0.38 0.50 -0.22 -0.55 8.40 7.76 2w5fB1 ALA 536 HA -0.25 0.03 0.41 -0.75 4.34 3.79 2w5fB1 ALA 536 HB3 -0.34 -0.01 0.04 -0.04 1.41 1.07 2w5fB1 SER 537 H -0.08 0.38 -0.58 -0.55 8.46 7.63 2w5fB1 SER 537 HA 0.03 0.14 0.67 -0.75 4.49 4.58 2w5fB1 SER 537 HB2 0.01 -0.09 0.11 -0.04 3.95 3.94 2w5fB1 SER 537 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 2w5fB1 ILE 538 H -0.02 0.28 -0.32 -0.55 8.25 7.64 2w5fB1 ILE 538 HA 0.02 0.06 0.39 -0.75 4.18 3.89 2w5fB1 ILE 538 HB 0.10 0.09 0.08 -0.04 1.89 2.13 2w5fB1 ILE 538 HG12 0.14 0.00 -0.03 -0.04 1.49 1.56 2w5fB1 ILE 538 HG13 0.05 -0.04 -0.03 -0.04 1.21 1.15 2w5fB1 ILE 538 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.70 2w5fB1 ILE 538 HD13 0.01 -0.05 0.01 -0.04 0.88 0.81 2w5fB1 ILE 539 H -0.09 0.12 -0.09 -0.55 8.25 7.64 2w5fB1 ILE 539 HA -0.05 0.15 0.60 -0.75 4.18 4.13 2w5fB1 ILE 539 HB -0.07 -0.04 0.02 -0.04 1.89 1.76 2w5fB1 ILE 539 HG12 -0.64 -0.13 -0.08 -0.04 1.49 0.60 2w5fB1 ILE 539 HG13 -0.79 0.09 -0.10 -0.04 1.21 0.37 2w5fB1 ILE 539 HG23 0.15 0.09 -0.13 -0.04 0.93 1.00 2w5fB1 ILE 539 HD13 -0.49 0.01 -0.14 -0.04 0.88 0.22 2w5fB1 PRO 540 HA -0.10 0.10 0.60 -0.51 4.44 4.53 2w5fB1 PRO 540 HB2 -0.13 -0.12 0.01 -0.04 2.28 2.00 2w5fB1 PRO 540 HB3 -0.07 0.06 0.11 -0.04 2.02 2.07 2w5fB1 PRO 540 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.01 2w5fB1 PRO 540 HG3 -0.02 0.05 0.07 -0.04 2.03 2.10 2w5fB1 PRO 540 HD2 0.02 0.10 0.23 -0.04 3.68 3.98 2w5fB1 PRO 540 HD3 -0.01 0.24 0.20 -0.04 3.65 4.05 2w5fB1 GLN 541 H -0.50 0.14 0.17 -0.55 8.47 7.73 2w5fB1 GLN 541 HA -2.88 0.12 0.32 -0.75 4.36 1.16 2w5fB1 GLN 541 HB2 -0.86 0.02 0.16 -0.04 2.15 1.43 2w5fB1 GLN 541 HB3 -0.53 -0.04 0.10 -0.04 2.02 1.51 2w5fB1 GLN 541 HG2 -0.64 0.05 -0.10 -0.04 2.40 1.66 2w5fB1 GLN 541 HG3 -1.47 0.03 0.03 -0.04 2.39 0.93 2w5fB1 GLN 541 HE21 -0.20 -0.02 0.01 -0.04 6.97 6.72 2w5fB1 GLN 541 HE22 -0.43 0.01 0.03 -0.04 7.69 7.27 2w5fB1 SER 542 H -0.29 0.03 -0.24 -0.55 8.46 7.40 2w5fB1 SER 542 HA -0.15 0.07 0.38 -0.75 4.49 4.04 2w5fB1 SER 542 HB2 -0.07 0.04 0.08 -0.04 3.95 3.96 2w5fB1 SER 542 HB3 -0.12 -0.06 0.08 -0.04 3.93 3.79 2w5fB1 GLU 543 H -0.14 0.45 -0.45 -0.55 8.60 7.91 2w5fB1 GLU 543 HA 0.05 0.16 0.76 -0.75 4.29 4.51 2w5fB1 GLU 543 HB2 0.12 0.16 0.03 -0.04 2.09 2.36 2w5fB1 GLU 543 HB3 0.23 -0.02 0.05 -0.04 1.99 2.20 2w5fB1 GLU 543 HG2 0.06 0.03 -0.06 -0.04 2.34 2.33 2w5fB1 GLU 543 HG3 0.03 -0.12 -0.08 -0.04 2.34 2.13 2w5fB1 TRP 544 H 0.06 0.23 -0.15 -0.55 7.97 7.56 2w5fB1 TRP 544 HA -0.01 0.15 0.54 -0.75 4.62 4.54 2w5fB1 TRP 544 HB2 0.01 0.05 0.05 -0.04 3.23 3.29 2w5fB1 TRP 544 HB3 0.02 -0.04 -0.07 -0.04 3.23 3.10 2w5fB1 TRP 544 HD1 -0.09 0.09 -0.17 -0.04 7.22 7.02 2w5fB1 TRP 544 HE1 -0.14 0.32 -0.20 -0.04 10.20 10.13 2w5fB1 TRP 544 HE3 -0.01 0.03 -0.30 -0.04 7.59 7.27 2w5fB1 TRP 544 HZ2 -0.07 0.11 0.02 -0.04 7.44 7.46 2w5fB1 TRP 544 HZ3 -0.02 -0.06 -0.21 -0.04 7.13 6.81 2w5fB1 TRP 544 HH2 -0.02 -0.06 -0.00 -0.04 7.19 7.07 2w5fB1 GLY 545 H 0.17 0.57 0.26 -0.55 8.43 8.88 2w5fB1 GLY 545 HA2 0.21 0.19 0.54 -0.51 4.01 4.44 2w5fB1 GLY 545 HA3 0.09 0.02 0.32 -0.51 4.01 3.93 2w5fB1 ASP 546 H -0.08 0.26 0.05 -0.55 8.40 8.08 2w5fB1 ASP 546 HA -0.53 0.05 0.69 -0.75 4.63 4.08 2w5fB1 ASP 546 HB2 -0.93 0.06 0.04 -0.04 2.71 1.83 2w5fB1 ASP 546 HB3 -0.31 0.13 0.15 -0.04 2.70 2.63 2w5fB1 GLY 547 H -0.04 0.17 0.11 -0.55 8.43 8.11 2w5fB1 GLY 547 HA2 -0.02 0.22 0.28 -0.51 4.01 3.98 2w5fB1 GLY 547 HA3 -0.02 -0.10 -0.00 -0.51 4.01 3.38 2w5fB1 ASN 548 H -0.12 -0.02 -0.31 -0.55 8.53 7.53 2w5fB1 ASN 548 HA -0.05 0.22 0.65 -0.75 4.76 4.82 2w5fB1 ASN 548 HB2 -0.10 -0.08 0.00 -0.04 2.88 2.66 2w5fB1 ASN 548 HB3 -0.05 0.05 0.12 -0.04 2.79 2.86 2w5fB1 ASN 548 HD21 0.01 0.02 -0.00 -0.04 7.03 7.01 2w5fB1 ASN 548 HD22 -0.01 -0.04 -0.00 -0.04 7.74 7.64 2w5fB1 ASN 549 H -0.12 0.36 -0.50 -0.55 8.53 7.73 2w5fB1 ASN 549 HA -0.05 0.17 0.70 -0.75 4.76 4.82 2w5fB1 ASN 549 HB2 -0.12 -0.09 0.10 -0.04 2.88 2.73 2w5fB1 ASN 549 HB3 -0.06 0.01 0.14 -0.04 2.79 2.84 2w5fB1 ASN 549 HD21 -0.07 -0.00 -0.14 -0.04 7.03 6.77 2w5fB1 ASN 549 HD22 -0.15 -0.10 -0.17 -0.04 7.74 7.28 2w5fB1 PRO 550 HA -0.02 0.04 0.26 -0.51 4.44 4.20 2w5fB1 PRO 550 HB2 0.01 -0.02 -0.06 -0.04 2.28 2.17 2w5fB1 PRO 550 HB3 0.00 -0.00 0.09 -0.04 2.02 2.06 2w5fB1 PRO 550 HG2 -0.04 -0.01 -0.01 -0.04 2.03 1.93 2w5fB1 PRO 550 HG3 -0.04 -0.01 0.06 -0.04 2.03 1.99 2w5fB1 PRO 550 HD2 -0.05 0.08 -0.01 -0.04 3.68 3.65 2w5fB1 PRO 550 HD3 -0.05 0.32 -0.18 -0.04 3.65 3.70 2w5fB1 ALA 551 H -0.01 0.57 0.17 -0.55 8.40 8.59 2w5fB1 ALA 551 HA -0.00 0.08 0.42 -0.75 4.34 4.08 2w5fB1 ALA 551 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41