============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. HIS 6 0.900 -8.654 -8.459 46.473 -99.200 -91.000 TYR 7 0.840 -16.177 -11.386 49.006 -99.200 -91.000 HIS 11 0.900 -10.658 -3.571 35.434 -99.200 -91.000 TRP 16 1.040 -13.240 -0.935 35.010 -99.200 -91.000 TRP6 16 1.020 -13.903 0.047 37.058 -99.200 -91.000 PHE 19 1.000 -23.824 2.766 36.469 -99.200 -91.000 HIS 30 0.900 -15.536 15.704 54.841 -99.200 -91.000 PHE 45 1.000 -17.009 3.310 41.107 -99.200 -91.000 PHE 54 1.000 -36.126 2.973 45.549 -99.200 -91.000 HIS 58 0.900 -39.471 5.525 42.193 -99.200 -91.000 TRP 59 1.040 -39.094 11.231 45.937 -99.200 -91.000 TRP6 59 1.020 -38.714 8.997 46.627 -99.200 -91.000 PHE 65 1.000 -36.380 11.534 48.853 -99.200 -91.000 PHE 68 1.000 -24.710 11.906 39.551 -99.200 -91.000 TYR 70 0.840 -26.654 7.569 40.310 -99.200 -91.000 PHE 79 1.000 -25.316 -1.232 38.654 -99.200 -91.000 TYR 80 0.840 -19.986 0.587 48.112 -99.200 -91.000 PHE 85 1.000 -36.185 5.447 50.173 -99.200 -91.000 HIS 88 0.900 -30.606 6.991 59.140 -99.200 -91.000 TYR 91 0.840 -41.200 8.278 51.257 -99.200 -91.000 TYR 94 0.840 -51.436 7.489 50.265 -99.200 -91.000 TRP 101 1.040 -41.844 3.513 50.359 -99.200 -91.000 TRP6 101 1.020 -41.469 4.293 48.163 -99.200 -91.000 PHE 108 1.000 -33.950 1.551 40.491 -99.200 -91.000 TYR 109 0.840 -30.920 -0.301 43.871 -99.200 -91.000 TYR 113 0.840 -28.395 -4.524 41.056 -99.200 -91.000 PHE 133 1.000 -52.910 15.939 32.861 -99.200 -91.000 TYR 136 0.840 -53.065 18.844 36.593 -99.200 -91.000 PHE 159 1.000 -57.431 13.333 35.327 -99.200 -91.000 PHE 169 1.000 -45.861 7.463 28.758 -99.200 -91.000 HIS 183 0.900 -36.345 4.996 27.044 -99.200 -91.000 PHE 187 1.000 -48.797 1.311 36.220 -99.200 -91.000 TYR 189 0.840 -49.716 -1.032 41.853 -99.200 -91.000 PHE 195 1.000 -56.374 7.563 47.847 -99.200 -91.000 HIS 202 0.900 -63.891 9.566 43.763 -99.200 -91.000 PHE 204 1.000 -54.786 4.894 42.875 -99.200 -91.000 TYR 206 0.840 -52.695 5.045 38.030 -99.200 -91.000 TYR 207 0.840 -55.754 1.720 30.453 -99.200 -91.000 TYR 208 0.840 -47.022 3.938 32.412 -99.200 -91.000 PHE 213 1.000 -45.636 -1.720 27.933 -99.200 -91.000 TYR 214 0.840 -53.416 -2.762 30.030 -99.200 -91.000 HIS 215 0.900 -47.425 -3.052 34.425 -99.200 -91.000 PHE 217 1.000 -53.677 -1.399 41.557 -99.200 -91.000 TYR 218 0.840 -60.876 -0.573 38.307 -99.200 -91.000 HIS 226 0.900 -56.336 2.948 50.511 -99.200 -91.000 TYR 228 0.840 -46.218 5.487 45.476 -99.200 -91.000 TYR 232 0.840 -39.287 0.159 40.378 -99.200 -91.000 TYR 240 0.840 -44.604 3.294 25.255 -99.200 -91.000 PHE 245 1.000 -59.159 1.218 34.376 -99.200 -91.000 PHE 248 1.000 -57.611 8.292 42.441 -99.200 -91.000 TYR 251 0.840 -47.294 13.309 34.028 -99.200 -91.000 TYR 256 0.840 -31.911 5.001 36.092 -99.200 -91.000 TYR 263 0.840 -20.566 -12.792 26.122 -99.200 -91.000 TRP 274 1.040 -27.335 4.331 56.416 -99.200 -91.000 TRP6 274 1.020 -26.077 6.086 55.444 -99.200 -91.000 TYR 292 0.840 -30.840 -10.648 38.051 -99.200 -91.000 PHE 295 1.000 -25.011 -8.975 47.968 -99.200 -91.000 TYR 296 0.840 -18.150 -9.442 43.932 -99.200 -91.000 TYR 302 0.840 -19.270 1.845 55.600 -99.200 -91.000 HIS 312 0.900 -20.054 9.104 54.428 -99.200 -91.000 TYR 342 0.840 -3.799 -27.004 37.860 -99.200 -91.000 TYR 348 0.840 -19.435 -23.575 43.737 -99.200 -91.000 TYR 352 0.840 -17.628 -10.949 33.694 -99.200 -91.000 TYR 358 0.840 -11.561 -27.250 44.841 -99.200 -91.000 TYR 359 0.840 -6.346 -27.782 45.608 -99.200 -91.000 PHE 362 1.000 -7.882 -30.282 36.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1lB1 LYS 25 HA -0.01 -0.04 0.20 -0.75 4.32 3.72 3i1lB1 LYS 25 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.79 3i1lB1 LYS 25 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 3i1lB1 LYS 25 HG2 -0.02 0.31 -0.23 -0.04 1.46 1.47 3i1lB1 LYS 25 HG3 -0.04 -0.06 -0.01 -0.04 1.46 1.31 3i1lB1 LYS 25 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 3i1lB1 LYS 25 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 3i1lB1 LYS 25 HE2 -0.02 0.19 -0.04 -0.04 2.99 3.08 3i1lB1 LYS 25 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 3i1lB1 PRO 26 HA 0.10 0.08 0.35 -0.51 4.44 4.46 3i1lB1 PRO 26 HB2 -0.02 0.04 -0.33 -0.04 2.28 1.93 3i1lB1 PRO 26 HB3 0.13 -0.10 -0.36 -0.04 2.02 1.65 3i1lB1 PRO 26 HG2 -0.33 0.03 -0.04 -0.04 2.03 1.64 3i1lB1 PRO 26 HG3 -0.08 -0.00 -0.02 -0.04 2.03 1.89 3i1lB1 PRO 26 HD2 -0.09 0.08 0.10 -0.04 3.68 3.73 3i1lB1 PRO 26 HD3 -0.06 0.12 0.13 -0.04 3.65 3.80 3i1lB1 ILE 27 H 0.06 0.35 0.19 -0.55 8.25 8.30 3i1lB1 ILE 27 HA 0.01 0.21 0.87 -0.75 4.18 4.51 3i1lB1 ILE 27 HB 0.01 0.02 0.03 -0.04 1.89 1.91 3i1lB1 ILE 27 HG12 0.00 0.02 -0.04 -0.04 1.49 1.44 3i1lB1 ILE 27 HG13 0.03 0.02 0.14 -0.04 1.21 1.36 3i1lB1 ILE 27 HG23 0.00 0.02 -0.04 -0.04 0.93 0.87 3i1lB1 ILE 27 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.71 3i1lB1 THR 28 H 0.02 0.24 0.10 -0.55 8.28 8.09 3i1lB1 THR 28 HA 0.04 0.08 0.93 -0.75 4.39 4.68 3i1lB1 THR 28 HB 0.01 0.00 0.08 -0.04 4.32 4.37 3i1lB1 THR 28 HG23 0.01 0.05 -0.05 -0.04 1.22 1.19 3i1lB1 PRO 29 HA 0.02 0.26 0.27 -0.51 4.44 4.48 3i1lB1 PRO 29 HB2 0.05 0.23 -0.39 -0.04 2.28 2.12 3i1lB1 PRO 29 HB3 0.02 0.05 -0.63 -0.04 2.02 1.43 3i1lB1 PRO 29 HG2 0.03 -0.02 -0.20 -0.04 2.03 1.81 3i1lB1 PRO 29 HG3 0.02 0.05 -0.21 -0.04 2.03 1.85 3i1lB1 PRO 29 HD2 0.04 0.05 0.09 -0.04 3.68 3.81 3i1lB1 PRO 29 HD3 0.04 0.07 0.07 -0.04 3.65 3.80 3i1lB1 HIS 30 H 0.08 0.62 0.30 -0.55 8.41 8.86 3i1lB1 HIS 30 HA -0.01 0.03 0.79 -0.75 4.63 4.69 3i1lB1 HIS 30 HB2 -0.05 -0.02 0.14 -0.04 3.26 3.29 3i1lB1 HIS 30 HB3 -0.09 -0.03 0.23 -0.04 3.20 3.27 3i1lB1 HIS 30 HD2 -0.16 0.08 -0.13 -0.04 6.97 6.71 3i1lB1 HIS 30 HE1 -0.04 -0.10 0.02 -0.04 7.75 7.58 3i1lB1 TYR 31 H -0.13 0.09 0.14 -0.55 8.29 7.85 3i1lB1 TYR 31 HA -0.12 0.11 0.29 -0.75 4.56 4.08 3i1lB1 TYR 31 HB2 -0.13 0.04 0.13 -0.04 3.06 3.05 3i1lB1 TYR 31 HB3 -0.24 -0.08 0.09 -0.04 2.98 2.71 3i1lB1 TYR 31 HD2 -0.07 0.05 -0.08 -0.04 7.15 7.01 3i1lB1 TYR 31 HE2 -0.02 0.11 0.04 -0.04 6.85 6.95 3i1lB1 GLY 32 H -1.01 0.09 0.12 -0.55 8.43 7.09 3i1lB1 GLY 32 HA2 -1.22 -0.10 0.33 -0.51 4.01 2.51 3i1lB1 GLY 32 HA3 -0.55 0.23 0.90 -0.51 4.01 4.07 3i1lB1 PRO 33 HA -0.38 0.07 0.31 -0.51 4.44 3.92 3i1lB1 PRO 33 HB2 -0.13 0.07 -0.06 -0.04 2.28 2.11 3i1lB1 PRO 33 HB3 -0.04 -0.03 0.01 -0.04 2.02 1.91 3i1lB1 PRO 33 HG2 -0.18 0.07 -0.09 -0.04 2.03 1.79 3i1lB1 PRO 33 HG3 -0.10 -0.04 -0.05 -0.04 2.03 1.80 3i1lB1 PRO 33 HD2 -0.33 0.24 -0.06 -0.04 3.68 3.48 3i1lB1 PRO 33 HD3 -0.43 0.01 0.11 -0.04 3.65 3.29 3i1lB1 GLY 34 H -0.12 0.24 0.15 -0.55 8.43 8.15 3i1lB1 GLY 34 HA2 -0.29 0.17 0.25 -0.51 4.01 3.62 3i1lB1 GLY 34 HA3 -0.22 0.04 0.28 -0.51 4.01 3.60 3i1lB1 HIS 35 H -0.53 0.41 0.19 -0.55 8.41 7.94 3i1lB1 HIS 35 HA -0.07 0.08 0.61 -0.75 4.63 4.50 3i1lB1 HIS 35 HB2 -0.14 -0.03 0.05 -0.04 3.26 3.11 3i1lB1 HIS 35 HB3 -0.81 0.04 -0.17 -0.04 3.20 2.22 3i1lB1 HIS 35 HD2 -1.06 -0.10 -0.04 -0.04 6.97 5.72 3i1lB1 HIS 35 HE1 0.10 -0.12 -0.27 -0.04 7.75 7.42 3i1lB1 ILE 36 H 0.18 0.12 0.05 -0.55 8.25 8.05 3i1lB1 ILE 36 HA -0.03 0.48 0.81 -0.75 4.18 4.69 3i1lB1 ILE 36 HB 0.06 0.05 0.11 -0.04 1.89 2.07 3i1lB1 ILE 36 HG12 0.35 -0.02 -0.08 -0.04 1.49 1.70 3i1lB1 ILE 36 HG13 0.17 -0.00 -0.29 -0.04 1.21 1.05 3i1lB1 ILE 36 HG23 -0.03 -0.01 -0.55 -0.04 0.93 0.30 3i1lB1 ILE 36 HD13 0.21 -0.01 -0.06 -0.04 0.88 0.98 3i1lB1 THR 37 H 0.30 0.15 -0.06 -0.55 8.28 8.11 3i1lB1 THR 37 HA 0.16 0.24 0.78 -0.75 4.39 4.82 3i1lB1 THR 37 HB 0.12 -0.08 0.06 -0.04 4.32 4.37 3i1lB1 THR 37 HG23 0.10 0.01 -0.16 -0.04 1.22 1.13 3i1lB1 PRO 38 HA 0.18 0.14 0.44 -0.51 4.44 4.69 3i1lB1 PRO 38 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 3i1lB1 PRO 38 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 3i1lB1 PRO 38 HG2 0.06 0.02 0.08 -0.04 2.03 2.15 3i1lB1 PRO 38 HG3 0.10 0.06 0.07 -0.04 2.03 2.21 3i1lB1 PRO 38 HD2 0.09 0.07 0.20 -0.04 3.68 3.99 3i1lB1 PRO 38 HD3 0.12 0.18 0.20 -0.04 3.65 4.11 3i1lB1 ASP 39 H 0.12 0.02 -0.43 -0.55 8.40 7.56 3i1lB1 ASP 39 HA -0.04 0.24 0.66 -0.75 4.63 4.74 3i1lB1 ASP 39 HB2 0.03 -0.01 0.07 -0.04 2.71 2.76 3i1lB1 ASP 39 HB3 0.07 -0.04 0.20 -0.04 2.70 2.89 3i1lB1 TRP 40 H -0.15 0.47 0.01 -0.55 7.97 7.76 3i1lB1 TRP 40 HA -0.04 0.15 0.85 -0.75 4.62 4.82 3i1lB1 TRP 40 HB2 -0.04 0.03 0.02 -0.04 3.23 3.20 3i1lB1 TRP 40 HB3 -0.00 -0.10 -0.05 -0.04 3.23 3.04 3i1lB1 TRP 40 HD1 -0.47 0.14 -0.05 -0.04 7.22 6.80 3i1lB1 TRP 40 HE1 -0.74 -0.01 -0.05 -0.04 10.20 9.35 3i1lB1 TRP 40 HE3 -0.19 0.10 -0.23 -0.04 7.59 7.23 3i1lB1 TRP 40 HZ2 -0.04 -0.00 -0.08 -0.04 7.44 7.27 3i1lB1 TRP 40 HZ3 -0.36 -0.06 -0.28 -0.04 7.13 6.39 3i1lB1 TRP 40 HH2 0.19 -0.05 -0.11 -0.04 7.19 7.18 3i1lB1 CYS 41 H 0.19 0.51 0.31 -0.55 8.50 8.96 3i1lB1 CYS 41 HA -0.84 0.16 0.61 -0.75 4.58 3.76 3i1lB1 CYS 41 HB2 -0.49 0.02 0.20 -0.04 2.97 2.66 3i1lB1 CYS 41 HB3 -0.33 0.27 -0.09 -0.04 2.97 2.78 3i1lB1 GLY 42 H -0.78 0.71 0.38 -0.55 8.43 8.20 3i1lB1 GLY 42 HA2 -0.48 0.28 1.09 -0.51 4.01 4.39 3i1lB1 GLY 42 HA3 -1.86 -0.05 0.29 -0.51 4.01 1.88 3i1lB1 PHE 43 H 0.05 0.61 0.39 -0.55 8.34 8.84 3i1lB1 PHE 43 HA 0.29 0.32 0.93 -0.75 4.62 5.40 3i1lB1 PHE 43 HB2 0.06 -0.11 0.13 -0.04 3.15 3.18 3i1lB1 PHE 43 HB3 0.19 -0.06 0.06 -0.04 3.06 3.20 3i1lB1 PHE 43 HD2 -0.38 -0.03 -0.12 -0.04 7.28 6.71 3i1lB1 PHE 43 HE2 -0.12 0.05 -0.18 -0.04 7.38 7.09 3i1lB1 PHE 43 HZ -0.02 0.11 -0.14 -0.04 7.32 7.23 3i1lB1 GLY 44 H 0.60 0.56 0.16 -0.55 8.43 9.21 3i1lB1 GLY 44 HA2 0.37 0.08 0.36 -0.51 4.01 4.31 3i1lB1 GLY 44 HA3 0.38 0.07 0.26 -0.51 4.01 4.21 3i1lB1 ASP 45 H 0.10 0.21 0.07 -0.55 8.40 8.23 3i1lB1 ASP 45 HA 0.09 0.24 0.64 -0.75 4.63 4.85 3i1lB1 ASP 45 HB2 0.07 -0.35 0.30 -0.04 2.71 2.69 3i1lB1 ASP 45 HB3 0.13 0.35 0.15 -0.04 2.70 3.29 3i1lB1 ALA 46 H 0.07 0.08 0.13 -0.55 8.40 8.14 3i1lB1 ALA 46 HA 0.03 0.04 0.37 -0.75 4.34 4.01 3i1lB1 ALA 46 HB3 0.13 0.01 0.15 -0.04 1.41 1.67 3i1lB1 ARG 47 H 0.10 0.03 -0.19 -0.55 8.46 7.85 3i1lB1 ARG 47 HA 0.15 0.48 0.41 -0.75 4.34 4.62 3i1lB1 ARG 47 HB2 0.12 0.02 -0.02 -0.04 1.90 1.98 3i1lB1 ARG 47 HB3 0.28 -0.02 0.09 -0.04 1.80 2.11 3i1lB1 ARG 47 HG2 0.22 0.00 0.08 -0.04 1.67 1.93 3i1lB1 ARG 47 HG3 0.15 -0.13 0.10 -0.04 1.67 1.75 3i1lB1 ARG 47 HD2 -0.21 -0.08 0.02 -0.04 3.22 2.91 3i1lB1 ARG 47 HD3 0.18 0.03 0.02 -0.04 3.22 3.41 3i1lB1 SER 48 H 0.02 0.48 -0.87 -0.55 8.46 7.55 3i1lB1 SER 48 HA -0.15 0.08 0.39 -0.75 4.49 4.06 3i1lB1 SER 48 HB2 -0.67 0.05 0.04 -0.04 3.95 3.33 3i1lB1 SER 48 HB3 -0.52 0.08 -0.05 -0.04 3.93 3.39 3i1lB1 ASP 49 H 0.00 0.77 0.06 -0.55 8.40 8.68 3i1lB1 ASP 49 HA -0.02 0.25 0.85 -0.75 4.63 4.95 3i1lB1 ASP 49 HB2 -0.05 0.01 -0.45 -0.04 2.71 2.18 3i1lB1 ASP 49 HB3 -0.02 -0.05 0.16 -0.04 2.70 2.75 3i1lB1 CYS 50 H -0.01 0.34 0.04 -0.55 8.50 8.32 3i1lB1 CYS 50 HA 0.00 0.09 0.57 -0.75 4.58 4.48 3i1lB1 CYS 50 HB2 0.01 0.06 0.07 -0.04 2.97 3.07 3i1lB1 CYS 50 HB3 0.00 0.04 0.11 -0.04 2.97 3.08 3i1lB1 GLY 51 H -0.02 -0.04 -0.55 -0.55 8.43 7.28 3i1lB1 GLY 51 HA2 -0.01 0.20 0.63 -0.51 4.01 4.32 3i1lB1 GLY 51 HA3 -0.02 0.01 0.23 -0.51 4.01 3.71 3i1lB1 ASN 52 H -0.01 0.29 -0.17 -0.55 8.53 8.08 3i1lB1 ASN 52 HA -0.01 0.06 0.53 -0.75 4.76 4.58 3i1lB1 ASN 52 HB2 0.00 0.03 0.16 -0.04 2.88 3.04 3i1lB1 ASN 52 HB3 0.03 -0.02 0.05 -0.04 2.79 2.80 3i1lB1 ASN 52 HD21 -0.04 0.03 0.01 -0.04 7.03 6.99 3i1lB1 ASN 52 HD22 -0.00 -0.08 0.07 -0.04 7.74 7.68 3i1lB1 LYS 53 H -0.07 0.14 0.16 -0.55 8.42 8.11 3i1lB1 LYS 53 HA -0.09 0.20 0.39 -0.75 4.32 4.07 3i1lB1 LYS 53 HB2 -0.20 0.04 0.18 -0.04 1.87 1.84 3i1lB1 LYS 53 HB3 -0.11 0.06 0.12 -0.04 1.79 1.82 3i1lB1 LYS 53 HG2 -0.10 -0.01 0.09 -0.04 1.46 1.40 3i1lB1 LYS 53 HG3 -0.37 -0.04 -0.03 -0.04 1.46 0.97 3i1lB1 LYS 53 HD2 -0.24 0.02 -0.00 -0.04 1.69 1.43 3i1lB1 LYS 53 HD3 -0.11 0.02 0.03 -0.04 1.68 1.59 3i1lB1 LYS 53 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3i1lB1 LYS 53 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 3i1lB1 HIS 54 H 0.01 -0.07 -0.82 -0.55 8.41 6.98 3i1lB1 HIS 54 HA -0.01 0.29 0.79 -0.75 4.63 4.95 3i1lB1 HIS 54 HB2 -0.05 -0.07 -0.08 -0.04 3.26 3.02 3i1lB1 HIS 54 HB3 -0.01 -0.02 0.05 -0.04 3.20 3.18 3i1lB1 HIS 54 HD2 -0.07 -0.08 -0.09 -0.04 6.97 6.68 3i1lB1 HIS 54 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 3i1lB1 THR 55 H 0.02 0.48 -0.14 -0.55 8.28 8.08 3i1lB1 THR 55 HA 0.04 -0.11 0.46 -0.75 4.39 4.03 3i1lB1 THR 55 HB 0.00 0.14 0.07 -0.04 4.32 4.49 3i1lB1 THR 55 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 3i1lB1 PRO 56 HA 0.03 -0.00 0.38 -0.51 4.44 4.34 3i1lB1 PRO 56 HB2 0.03 0.08 -0.03 -0.04 2.28 2.32 3i1lB1 PRO 56 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 3i1lB1 PRO 56 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 3i1lB1 PRO 56 HG3 0.02 0.02 0.01 -0.04 2.03 2.03 3i1lB1 PRO 56 HD2 0.02 0.06 0.26 -0.04 3.68 3.99 3i1lB1 PRO 56 HD3 0.01 0.23 0.35 -0.04 3.65 4.20 3i1lB1 LYS 57 H 0.05 0.27 -0.03 -0.55 8.42 8.15 3i1lB1 LYS 57 HA 0.05 0.09 0.34 -0.75 4.32 4.04 3i1lB1 LYS 57 HB2 0.07 0.09 0.12 -0.04 1.87 2.11 3i1lB1 LYS 57 HB3 0.06 -0.09 -0.00 -0.04 1.79 1.72 3i1lB1 LYS 57 HG2 0.04 0.28 0.07 -0.04 1.46 1.82 3i1lB1 LYS 57 HG3 0.04 -0.08 0.05 -0.04 1.46 1.43 3i1lB1 LYS 57 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.68 3i1lB1 LYS 57 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 3i1lB1 LYS 57 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 3i1lB1 LYS 57 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.97 3i1lB1 SER 58 H 0.08 0.28 -0.46 -0.55 8.46 7.81 3i1lB1 SER 58 HA 0.14 0.16 0.67 -0.75 4.49 4.71 3i1lB1 SER 58 HB2 0.03 -0.10 -0.03 -0.04 3.95 3.81 3i1lB1 SER 58 HB3 0.02 -0.01 -0.08 -0.04 3.93 3.82 3i1lB1 LEU 59 H 0.07 0.60 -0.21 -0.55 8.37 8.28 3i1lB1 LEU 59 HA 0.07 0.06 0.55 -0.75 4.35 4.27 3i1lB1 LEU 59 HB2 0.03 0.21 0.12 -0.04 1.64 1.96 3i1lB1 LEU 59 HB3 0.01 -0.11 0.11 -0.04 1.64 1.61 3i1lB1 LEU 59 HG 0.03 -0.15 -0.04 -0.04 1.64 1.44 3i1lB1 LEU 59 HD13 0.01 0.03 -0.02 -0.04 0.93 0.92 3i1lB1 LEU 59 HD23 -0.01 0.00 -0.29 -0.04 0.89 0.55 3i1lB1 ASP 60 H 0.07 0.73 0.30 -0.55 8.40 8.96 3i1lB1 ASP 60 HA 0.05 0.14 0.60 -0.75 4.63 4.66 3i1lB1 ASP 60 HB2 0.24 0.10 0.06 -0.04 2.71 3.07 3i1lB1 ASP 60 HB3 0.02 -0.02 0.06 -0.04 2.70 2.72 3i1lB1 ILE 61 H 0.00 0.11 0.04 -0.55 8.25 7.84 3i1lB1 ILE 61 HA -0.01 0.25 0.80 -0.75 4.18 4.46 3i1lB1 ILE 61 HB -0.02 0.12 -0.04 -0.04 1.89 1.91 3i1lB1 ILE 61 HG12 -0.16 -0.02 0.05 -0.04 1.49 1.32 3i1lB1 ILE 61 HG13 -0.06 -0.07 -0.24 -0.04 1.21 0.81 3i1lB1 ILE 61 HG23 -0.21 -0.00 -0.21 -0.04 0.93 0.47 3i1lB1 ILE 61 HD13 -0.30 0.00 -0.26 -0.04 0.88 0.28 3i1lB1 PRO 62 HA 0.02 0.04 0.55 -0.51 4.44 4.54 3i1lB1 PRO 62 HB2 0.07 -0.01 -0.03 -0.04 2.28 2.28 3i1lB1 PRO 62 HB3 0.03 0.02 0.05 -0.04 2.02 2.09 3i1lB1 PRO 62 HG2 0.03 0.12 -0.04 -0.04 2.03 2.10 3i1lB1 PRO 62 HG3 0.01 0.06 -0.01 -0.04 2.03 2.06 3i1lB1 PRO 62 HD2 0.05 0.15 0.09 -0.04 3.68 3.93 3i1lB1 PRO 62 HD3 0.01 0.20 -0.01 -0.04 3.65 3.80 3i1lB1 GLN 63 H 0.02 0.16 0.16 -0.55 8.47 8.27 3i1lB1 GLN 63 HA 0.02 0.10 0.24 -0.75 4.36 3.96 3i1lB1 GLN 63 HB2 0.02 0.03 0.13 -0.04 2.15 2.29 3i1lB1 GLN 63 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 3i1lB1 GLN 63 HG2 0.02 0.03 -0.18 -0.04 2.40 2.23 3i1lB1 GLN 63 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 3i1lB1 GLN 63 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 3i1lB1 GLN 63 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 3i1lB1 GLU 64 H 0.04 0.08 -0.18 -0.55 8.60 8.00 3i1lB1 GLU 64 HA 0.04 0.07 0.39 -0.75 4.29 4.04 3i1lB1 GLU 64 HB2 0.05 0.06 0.08 -0.04 2.09 2.25 3i1lB1 GLU 64 HB3 0.04 -0.03 0.08 -0.04 1.99 2.03 3i1lB1 GLU 64 HG2 0.08 0.03 -0.21 -0.04 2.34 2.20 3i1lB1 GLU 64 HG3 0.07 0.09 -0.09 -0.04 2.34 2.37 3i1lB1 LEU 65 H 0.09 0.36 -0.78 -0.55 8.37 7.49 3i1lB1 LEU 65 HA 0.17 0.17 0.61 -0.75 4.35 4.55 3i1lB1 LEU 65 HB2 0.18 0.19 -0.02 -0.04 1.64 1.95 3i1lB1 LEU 65 HB3 0.41 -0.04 -0.04 -0.04 1.64 1.94 3i1lB1 LEU 65 HG 0.67 0.04 -0.09 -0.04 1.64 2.22 3i1lB1 LEU 65 HD13 0.24 0.01 -0.27 -0.04 0.93 0.87 3i1lB1 LEU 65 HD23 0.19 -0.01 -0.18 -0.04 0.89 0.84 3i1lB1 CYS 66 H 0.06 0.44 -0.13 -0.55 8.50 8.33 3i1lB1 CYS 66 HA 0.06 0.04 0.45 -0.75 4.58 4.37 3i1lB1 CYS 66 HB2 0.02 0.21 0.15 -0.04 2.97 3.31 3i1lB1 CYS 66 HB3 0.02 -0.07 -0.02 -0.04 2.97 2.86 3i1lB1 PRO 67 HA -0.01 0.06 0.46 -0.51 4.44 4.44 3i1lB1 PRO 67 HB2 -0.05 0.09 -0.03 -0.04 2.28 2.24 3i1lB1 PRO 67 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.03 3i1lB1 PRO 67 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 3i1lB1 PRO 67 HG3 0.00 -0.03 0.04 -0.04 2.03 1.99 3i1lB1 PRO 67 HD2 0.03 0.30 -0.35 -0.04 3.68 3.62 3i1lB1 PRO 67 HD3 0.03 0.06 0.04 -0.04 3.65 3.73 3i1lB1 LYS 68 H -0.02 0.30 -0.57 -0.55 8.42 7.57 3i1lB1 LYS 68 HA -0.41 0.14 0.70 -0.75 4.32 4.00 3i1lB1 LYS 68 HB2 -0.52 0.08 0.02 -0.04 1.87 1.41 3i1lB1 LYS 68 HB3 -1.57 -0.01 0.10 -0.04 1.79 0.26 3i1lB1 LYS 68 HG2 -0.19 -0.04 -0.00 -0.04 1.46 1.19 3i1lB1 LYS 68 HG3 -0.51 -0.01 -0.01 -0.04 1.46 0.89 3i1lB1 LYS 68 HD2 -0.43 0.02 -0.07 -0.04 1.69 1.18 3i1lB1 LYS 68 HD3 -0.27 -0.05 -0.02 -0.04 1.68 1.29 3i1lB1 LYS 68 HE2 -0.81 -0.04 0.05 -0.04 2.99 2.16 3i1lB1 LYS 68 HE3 -1.77 0.05 0.04 -0.04 2.99 1.27 3i1lB1 PHE 69 H 0.16 0.49 -0.16 -0.55 8.34 8.27 3i1lB1 PHE 69 HA -0.15 0.13 0.95 -0.75 4.62 4.80 3i1lB1 PHE 69 HB2 0.01 0.12 0.14 -0.04 3.15 3.38 3i1lB1 PHE 69 HB3 0.05 -0.12 -0.21 -0.04 3.06 2.74 3i1lB1 PHE 69 HD2 0.11 0.09 -0.29 -0.04 7.28 7.14 3i1lB1 PHE 69 HE2 0.34 0.01 -0.17 -0.04 7.38 7.51 3i1lB1 PHE 69 HZ 0.23 0.00 -0.13 -0.04 7.32 7.38 3i1lB1 SER 70 H -0.05 0.68 0.28 -0.55 8.46 8.83 3i1lB1 SER 70 HA 0.20 0.15 0.83 -0.75 4.49 4.91 3i1lB1 SER 70 HB2 0.05 0.30 0.14 -0.04 3.95 4.39 3i1lB1 SER 70 HB3 0.11 -0.01 0.24 -0.04 3.93 4.23 3i1lB1 SER 71 H 0.07 0.33 0.04 -0.55 8.46 8.35 3i1lB1 SER 71 HA 0.16 0.25 0.78 -0.75 4.49 4.93 3i1lB1 SER 71 HB2 0.04 0.12 -0.37 -0.04 3.95 3.69 3i1lB1 SER 71 HB3 0.07 -0.06 -0.67 -0.04 3.93 3.23 3i1lB1 ARG 72 H -0.24 0.35 0.09 -0.55 8.46 8.11 3i1lB1 ARG 72 HA -0.34 0.09 0.44 -0.75 4.34 3.78 3i1lB1 ARG 72 HB2 -1.71 0.08 -0.21 -0.04 1.90 0.01 3i1lB1 ARG 72 HB3 -0.49 -0.02 -0.10 -0.04 1.80 1.15 3i1lB1 ARG 72 HG2 -0.13 0.17 -0.19 -0.04 1.67 1.48 3i1lB1 ARG 72 HG3 -0.24 -0.05 0.05 -0.04 1.67 1.38 3i1lB1 ARG 72 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.07 3i1lB1 ARG 72 HD3 0.04 0.09 -0.17 -0.04 3.22 3.14 3i1lB1 THR 73 H -0.09 0.19 -0.02 -0.55 8.28 7.81 3i1lB1 THR 73 HA 0.04 -0.27 0.57 -0.75 4.39 3.98 3i1lB1 THR 73 HB -0.01 0.09 0.09 -0.04 4.32 4.45 3i1lB1 THR 73 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 3i1lB1 GLY 74 H 0.11 -0.07 0.33 -0.55 8.43 8.25 3i1lB1 GLY 74 HA2 0.16 -0.03 0.36 -0.51 4.01 3.99 3i1lB1 GLY 74 HA3 0.10 0.12 0.33 -0.51 4.01 4.06 3i1lB1 SER 75 H 0.12 0.26 -0.00 -0.55 8.46 8.29 3i1lB1 SER 75 HA 0.24 0.26 1.01 -0.75 4.49 5.26 3i1lB1 SER 75 HB2 0.13 0.07 -0.23 -0.04 3.95 3.88 3i1lB1 SER 75 HB3 0.21 -0.08 -0.03 -0.04 3.93 3.98 3i1lB1 SER 76 H 0.37 0.37 0.22 -0.55 8.46 8.87 3i1lB1 SER 76 HA 0.41 0.15 0.24 -0.75 4.49 4.54 3i1lB1 SER 76 HB2 0.37 -0.01 0.14 -0.04 3.95 4.41 3i1lB1 SER 76 HB3 0.27 -0.03 0.04 -0.04 3.93 4.18 3i1lB1 MET 77 H 0.12 0.18 0.05 -0.55 8.47 8.28 3i1lB1 MET 77 HA 0.06 0.15 0.34 -0.75 4.52 4.32 3i1lB1 MET 77 HB2 0.10 -0.03 -0.00 -0.04 2.15 2.17 3i1lB1 MET 77 HB3 -0.04 0.13 -0.04 -0.04 2.03 2.05 3i1lB1 MET 77 HG2 -1.21 0.06 -0.03 -0.04 2.63 1.41 3i1lB1 MET 77 HG3 -0.43 -0.12 -0.00 -0.04 2.56 1.97 3i1lB1 MET 77 HE3 -0.54 0.03 -0.12 -0.04 2.10 1.42 3i1lB1 PHE 78 H 0.14 -0.01 -0.24 -0.55 8.34 7.67 3i1lB1 PHE 78 HA -1.63 0.17 0.44 -0.75 4.62 2.85 3i1lB1 PHE 78 HB2 -0.54 0.03 0.04 -0.04 3.15 2.65 3i1lB1 PHE 78 HB3 0.05 -0.11 0.04 -0.04 3.06 3.00 3i1lB1 PHE 78 HD2 -0.39 -0.02 -0.07 -0.04 7.28 6.76 3i1lB1 PHE 78 HE2 -0.56 0.04 -0.18 -0.04 7.38 6.63 3i1lB1 PHE 78 HZ 0.36 -0.03 -0.13 -0.04 7.32 7.48 3i1lB1 ILE 79 H 0.25 -0.04 -0.22 -0.55 8.25 7.69 3i1lB1 ILE 79 HA 0.18 0.09 0.34 -0.75 4.18 4.03 3i1lB1 ILE 79 HB 0.29 -0.12 0.16 -0.04 1.89 2.18 3i1lB1 ILE 79 HG12 0.48 0.09 -0.05 -0.04 1.49 1.97 3i1lB1 ILE 79 HG13 0.52 -0.14 -0.08 -0.04 1.21 1.47 3i1lB1 ILE 79 HG23 0.17 0.04 -0.24 -0.04 0.93 0.86 3i1lB1 ILE 79 HD13 0.34 0.03 -0.21 -0.04 0.88 1.00 3i1lB1 SER 80 H 0.19 0.48 -0.10 -0.55 8.46 8.49 3i1lB1 SER 80 HA 0.11 0.13 0.28 -0.75 4.49 4.25 3i1lB1 SER 80 HB2 0.37 0.03 0.07 -0.04 3.95 4.38 3i1lB1 SER 80 HB3 0.21 0.13 0.12 -0.04 3.93 4.35 3i1lB1 MET 81 H -0.21 0.18 -0.59 -0.55 8.47 7.31 3i1lB1 MET 81 HA -0.28 0.02 0.47 -0.75 4.52 3.98 3i1lB1 MET 81 HB2 -0.29 -0.03 0.08 -0.04 2.15 1.87 3i1lB1 MET 81 HB3 -0.81 0.18 0.17 -0.04 2.03 1.54 3i1lB1 MET 81 HG2 -0.74 -0.09 -0.10 -0.04 2.63 1.66 3i1lB1 MET 81 HG3 -0.78 0.08 -0.33 -0.04 2.56 1.49 3i1lB1 MET 81 HE3 -0.20 0.02 -0.05 -0.04 2.10 1.83 3i1lB1 HIS 82 H -0.36 0.33 -0.12 -0.55 8.41 7.72 3i1lB1 HIS 82 HA -0.48 0.35 0.58 -0.75 4.63 4.32 3i1lB1 HIS 82 HB2 -1.39 -0.00 0.08 -0.04 3.26 1.91 3i1lB1 HIS 82 HB3 -1.58 -0.10 0.04 -0.04 3.20 1.52 3i1lB1 HIS 82 HD2 -1.27 0.05 -0.03 -0.04 6.97 5.68 3i1lB1 HIS 82 HE1 -0.08 -0.08 -0.09 -0.04 7.75 7.46 3i1lB1 TRP 83 H -0.02 0.55 0.11 -0.55 7.97 8.06 3i1lB1 TRP 83 HA -0.13 -0.01 1.03 -0.75 4.62 4.75 3i1lB1 TRP 83 HB2 -0.49 -0.04 -0.04 -0.04 3.23 2.61 3i1lB1 TRP 83 HB3 -0.16 0.20 -0.03 -0.04 3.23 3.20 3i1lB1 TRP 83 HD1 -0.07 0.04 -0.12 -0.04 7.22 7.03 3i1lB1 TRP 83 HE1 -0.08 0.30 -0.56 -0.04 10.20 9.82 3i1lB1 TRP 83 HE3 -0.72 0.07 0.05 -0.04 7.59 6.95 3i1lB1 TRP 83 HZ2 -0.82 0.02 -0.06 -0.04 7.44 6.53 3i1lB1 TRP 83 HZ3 -0.73 -0.08 -0.10 -0.04 7.13 6.18 3i1lB1 TRP 83 HH2 -1.46 -0.09 -0.09 -0.04 7.19 5.51 3i1lB1 ASN 84 H 0.16 0.10 0.10 -0.55 8.53 8.34 3i1lB1 ASN 84 HA 0.07 0.12 0.72 -0.75 4.76 4.92 3i1lB1 ASN 84 HB2 0.09 0.05 0.02 -0.04 2.88 3.00 3i1lB1 ASN 84 HB3 0.06 -0.05 0.10 -0.04 2.79 2.86 3i1lB1 ASN 84 HD21 0.01 0.05 -0.03 -0.04 7.03 7.01 3i1lB1 ASN 84 HD22 0.04 0.00 -0.00 -0.04 7.74 7.74 3i1lB1 ASN 85 H 0.08 0.06 0.09 -0.55 8.53 8.22 3i1lB1 ASN 85 HA 0.12 0.05 0.58 -0.75 4.76 4.76 3i1lB1 ASN 85 HB2 0.07 -0.01 0.14 -0.04 2.88 3.03 3i1lB1 ASN 85 HB3 0.06 -0.01 -0.06 -0.04 2.79 2.74 3i1lB1 ASN 85 HD21 0.07 0.01 0.03 -0.04 7.03 7.10 3i1lB1 ASN 85 HD22 0.05 -0.01 0.02 -0.04 7.74 7.76 3i1lB1 GLY 86 H 0.07 0.10 0.21 -0.55 8.43 8.27 3i1lB1 GLY 86 HA2 0.03 -0.08 0.38 -0.51 4.01 3.83 3i1lB1 GLY 86 HA3 0.05 0.14 0.61 -0.51 4.01 4.29 3i1lB1 SER 87 H 0.01 0.11 0.15 -0.55 8.46 8.18 3i1lB1 SER 87 HA -0.02 0.02 0.33 -0.75 4.49 4.06 3i1lB1 SER 87 HB2 0.15 0.24 0.04 -0.04 3.95 4.33 3i1lB1 SER 87 HB3 0.07 -0.01 0.19 -0.04 3.93 4.14 3i1lB1 GLY 88 H -0.09 -0.02 -0.20 -0.55 8.43 7.58 3i1lB1 GLY 88 HA2 -0.20 -0.04 0.22 -0.51 4.01 3.47 3i1lB1 GLY 88 HA3 -0.38 0.09 0.34 -0.51 4.01 3.55 3i1lB1 PHE 89 H -0.00 0.31 -0.45 -0.55 8.34 7.64 3i1lB1 PHE 89 HA -0.12 0.14 0.83 -0.75 4.62 4.72 3i1lB1 PHE 89 HB2 -0.08 0.26 -0.08 -0.04 3.15 3.21 3i1lB1 PHE 89 HB3 -0.01 -0.08 -0.23 -0.04 3.06 2.69 3i1lB1 PHE 89 HD2 -0.42 0.02 -0.05 -0.04 7.28 6.79 3i1lB1 PHE 89 HE2 -1.02 -0.04 -0.02 -0.04 7.38 6.26 3i1lB1 PHE 89 HZ -1.60 -0.08 -0.05 -0.04 7.32 5.54 3i1lB1 ASP 90 H 0.16 0.26 0.02 -0.55 8.40 8.29 3i1lB1 ASP 90 HA 0.11 0.07 0.78 -0.75 4.63 4.83 3i1lB1 ASP 90 HB2 0.12 0.23 0.03 -0.04 2.71 3.05 3i1lB1 ASP 90 HB3 0.09 0.05 -0.09 -0.04 2.70 2.71 3i1lB1 ALA 91 H 0.15 0.21 -0.10 -0.55 8.40 8.11 3i1lB1 ALA 91 HA 0.21 0.01 0.40 -0.75 4.34 4.21 3i1lB1 ALA 91 HB3 0.13 0.04 -0.19 -0.04 1.41 1.35 3i1lB1 PHE 92 H 0.25 0.22 0.12 -0.55 8.34 8.38 3i1lB1 PHE 92 HA -0.02 0.15 0.73 -0.75 4.62 4.73 3i1lB1 PHE 92 HB2 -0.09 0.07 -0.30 -0.04 3.15 2.80 3i1lB1 PHE 92 HB3 -0.34 -0.08 -0.08 -0.04 3.06 2.52 3i1lB1 PHE 92 HD2 -1.04 -0.02 -0.15 -0.04 7.28 6.03 3i1lB1 PHE 92 HE2 -0.11 -0.01 -0.27 -0.04 7.38 6.95 3i1lB1 PHE 92 HZ -0.04 0.05 -0.11 -0.04 7.32 7.19 3i1lB1 ASP 93 H -0.39 0.17 -0.01 -0.55 8.40 7.63 3i1lB1 ASP 93 HA -0.18 0.15 0.58 -0.75 4.63 4.43 3i1lB1 ASP 93 HB2 -0.26 -0.06 0.15 -0.04 2.71 2.50 3i1lB1 ASP 93 HB3 -0.19 0.11 0.12 -0.04 2.70 2.70 3i1lB1 TYR 94 H -0.03 0.44 -0.05 -0.55 8.29 8.10 3i1lB1 TYR 94 HA -0.09 -0.02 0.30 -0.75 4.56 4.00 3i1lB1 TYR 94 HB2 0.33 -0.00 0.09 -0.04 3.06 3.44 3i1lB1 TYR 94 HB3 0.41 0.06 -0.10 -0.04 2.98 3.31 3i1lB1 TYR 94 HD2 0.48 0.16 -0.00 -0.04 7.15 7.74 3i1lB1 TYR 94 HE2 0.41 0.04 -0.14 -0.04 6.85 7.12 3i1lB1 SER 95 H 0.25 0.15 0.17 -0.55 8.46 8.49 3i1lB1 SER 95 HA 0.24 0.27 0.77 -0.75 4.49 5.02 3i1lB1 SER 95 HB2 0.03 0.11 -0.18 -0.04 3.95 3.87 3i1lB1 SER 95 HB3 0.03 -0.04 0.09 -0.04 3.93 3.97 3i1lB1 ASN 96 H 0.25 0.62 0.33 -0.55 8.53 9.19 3i1lB1 ASN 96 HA -0.02 0.07 0.53 -0.75 4.76 4.59 3i1lB1 ASN 96 HB2 -0.35 -0.11 -0.32 -0.04 2.88 2.06 3i1lB1 ASN 96 HB3 -0.47 0.01 -0.13 -0.04 2.79 2.17 3i1lB1 ASN 96 HD21 -0.34 0.17 -0.11 -0.04 7.03 6.71 3i1lB1 ASN 96 HD22 -0.52 -0.02 0.10 -0.04 7.74 7.26 3i1lB1 CYS 97 H -0.08 0.24 0.19 -0.55 8.50 8.29 3i1lB1 CYS 97 HA 0.04 0.42 1.02 -0.75 4.58 5.31 3i1lB1 CYS 97 HB2 -0.03 -0.01 0.04 -0.04 2.97 2.93 3i1lB1 CYS 97 HB3 -0.00 -0.03 -0.11 -0.04 2.97 2.79 3i1lB1 GLY 98 H 0.03 0.68 0.10 -0.55 8.43 8.70 3i1lB1 GLY 98 HA2 -0.01 -0.11 0.14 -0.51 4.01 3.52 3i1lB1 GLY 98 HA3 -0.02 0.10 0.18 -0.51 4.01 3.76 3i1lB1 VAL 99 H 0.05 0.17 0.16 -0.55 8.24 8.07 3i1lB1 VAL 99 HA 0.05 0.12 0.62 -0.75 4.13 4.16 3i1lB1 VAL 99 HB 0.08 0.04 0.23 -0.04 2.12 2.43 3i1lB1 VAL 99 HG13 0.04 0.00 -0.07 -0.04 0.97 0.90 3i1lB1 VAL 99 HG23 0.05 -0.04 0.08 -0.04 0.95 1.00 3i1lB1 GLU 100 H 0.15 0.26 0.21 -0.55 8.60 8.67 3i1lB1 GLU 100 HA 0.10 0.24 0.73 -0.75 4.29 4.60 3i1lB1 GLU 100 HB2 0.31 -0.07 0.10 -0.04 2.09 2.39 3i1lB1 GLU 100 HB3 0.24 0.07 0.09 -0.04 1.99 2.35 3i1lB1 GLU 100 HG2 0.11 0.08 -0.09 -0.04 2.34 2.40 3i1lB1 GLU 100 HG3 0.20 0.05 0.04 -0.04 2.34 2.59 3i1lB1 LYS 101 H 0.16 0.24 0.18 -0.55 8.42 8.44 3i1lB1 LYS 101 HA 0.09 0.30 1.00 -0.75 4.32 4.96 3i1lB1 LYS 101 HB2 0.21 -0.08 0.05 -0.04 1.87 2.01 3i1lB1 LYS 101 HB3 -0.02 -0.08 -0.12 -0.04 1.79 1.53 3i1lB1 LYS 101 HG2 0.14 0.05 -0.41 -0.04 1.46 1.20 3i1lB1 LYS 101 HG3 0.13 0.13 -0.54 -0.04 1.46 1.15 3i1lB1 LYS 101 HD2 0.25 -0.07 -0.15 -0.04 1.69 1.68 3i1lB1 LYS 101 HD3 0.26 -0.17 -0.18 -0.04 1.68 1.55 3i1lB1 LYS 101 HE2 0.14 -0.15 -0.18 -0.04 2.99 2.75 3i1lB1 LYS 101 HE3 0.14 0.09 -0.12 -0.04 2.99 3.06 3i1lB1 VAL 102 H 0.02 0.68 0.38 -0.55 8.24 8.77 3i1lB1 VAL 102 HA 0.17 0.25 1.05 -0.75 4.13 4.84 3i1lB1 VAL 102 HB 0.11 -0.04 0.10 -0.04 2.12 2.25 3i1lB1 VAL 102 HG13 0.21 -0.02 -0.17 -0.04 0.97 0.94 3i1lB1 VAL 102 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 3i1lB1 PHE 103 H 0.37 0.88 0.41 -0.55 8.34 9.44 3i1lB1 PHE 103 HA 0.39 0.12 0.98 -0.75 4.62 5.35 3i1lB1 PHE 103 HB2 0.07 0.08 0.24 -0.04 3.15 3.50 3i1lB1 PHE 103 HB3 0.29 -0.13 0.04 -0.04 3.06 3.22 3i1lB1 PHE 103 HD2 0.11 0.01 -0.08 -0.04 7.28 7.28 3i1lB1 PHE 103 HE2 -0.29 0.03 -0.12 -0.04 7.38 6.95 3i1lB1 PHE 103 HZ -0.27 0.08 -0.16 -0.04 7.32 6.93 3i1lB1 TYR 104 H 0.53 0.75 0.23 -0.55 8.29 9.25 3i1lB1 TYR 104 HA 0.24 0.21 0.68 -0.75 4.56 4.93 3i1lB1 TYR 104 HB2 0.26 0.08 -0.09 -0.04 3.06 3.27 3i1lB1 TYR 104 HB3 0.33 -0.00 0.09 -0.04 2.98 3.36 3i1lB1 TYR 104 HD2 0.12 0.17 -0.05 -0.04 7.15 7.35 3i1lB1 TYR 104 HE2 0.10 0.16 -0.06 -0.04 6.85 7.01 3i1lB1 GLU 105 H 0.22 0.39 0.12 -0.55 8.60 8.78 3i1lB1 GLU 105 HA -0.08 0.03 0.48 -0.75 4.29 3.96 3i1lB1 GLU 105 HB2 0.24 -0.16 0.14 -0.04 2.09 2.27 3i1lB1 GLU 105 HB3 0.24 0.02 -0.09 -0.04 1.99 2.12 3i1lB1 GLU 105 HG2 0.35 0.10 -0.27 -0.04 2.34 2.48 3i1lB1 GLU 105 HG3 0.42 0.03 -0.24 -0.04 2.34 2.51 3i1lB1 GLY 106 H 0.11 0.15 0.15 -0.55 8.43 8.29 3i1lB1 GLY 106 HA2 0.22 -0.03 0.37 -0.51 4.01 4.06 3i1lB1 GLY 106 HA3 -0.12 0.29 0.91 -0.51 4.01 4.58 3i1lB1 VAL 107 H -0.18 0.09 -0.14 -0.55 8.24 7.46 3i1lB1 VAL 107 HA -0.29 0.17 0.24 -0.75 4.13 3.50 3i1lB1 VAL 107 HB -0.52 0.05 -0.45 -0.04 2.12 1.17 3i1lB1 VAL 107 HG13 -0.62 -0.00 -0.09 -0.04 0.97 0.22 3i1lB1 VAL 107 HG23 -1.84 0.02 -0.28 -0.04 0.95 -1.19 3i1lB1 ASN 108 H -0.03 -0.02 -0.31 -0.55 8.53 7.63 3i1lB1 ASN 108 HA 0.26 0.08 0.19 -0.75 4.76 4.54 3i1lB1 ASN 108 HB2 0.19 -0.06 -0.32 -0.04 2.88 2.65 3i1lB1 ASN 108 HB3 0.21 0.16 -0.09 -0.04 2.79 3.04 3i1lB1 ASN 108 HD21 0.09 -0.25 0.10 -0.04 7.03 6.94 3i1lB1 ASN 108 HD22 0.11 0.43 -0.01 -0.04 7.74 8.23 3i1lB1 PHE 109 H 0.27 0.35 -0.71 -0.55 8.34 7.70 3i1lB1 PHE 109 HA 0.21 0.17 0.66 -0.75 4.62 4.91 3i1lB1 PHE 109 HB2 0.35 -0.10 -0.10 -0.04 3.15 3.26 3i1lB1 PHE 109 HB3 0.36 -0.03 0.14 -0.04 3.06 3.50 3i1lB1 PHE 109 HD2 0.20 -0.03 -0.25 -0.04 7.28 7.16 3i1lB1 PHE 109 HE2 -0.39 0.01 -0.10 -0.04 7.38 6.86 3i1lB1 PHE 109 HZ -0.96 -0.02 -0.10 -0.04 7.32 6.19 3i1lB1 SER 110 H 0.25 0.19 0.04 -0.55 8.46 8.40 3i1lB1 SER 110 HA 0.28 0.15 0.72 -0.75 4.49 4.89 3i1lB1 SER 110 HB2 0.39 0.02 0.14 -0.04 3.95 4.45 3i1lB1 SER 110 HB3 0.21 -0.10 0.16 -0.04 3.93 4.16 3i1lB1 PRO 111 HA 0.19 0.03 0.50 -0.51 4.44 4.65 3i1lB1 PRO 111 HB2 0.15 0.05 -0.05 -0.04 2.28 2.39 3i1lB1 PRO 111 HB3 0.13 -0.02 0.09 -0.04 2.02 2.19 3i1lB1 PRO 111 HG2 0.14 0.18 0.00 -0.04 2.03 2.31 3i1lB1 PRO 111 HG3 0.17 -0.02 -0.00 -0.04 2.03 2.14 3i1lB1 PRO 111 HD2 0.18 0.12 -0.31 -0.04 3.68 3.63 3i1lB1 PRO 111 HD3 0.20 0.08 0.02 -0.04 3.65 3.91 3i1lB1 HIS 112 H 0.30 0.33 -0.34 -0.55 8.41 8.15 3i1lB1 HIS 112 HA 0.01 0.02 0.44 -0.75 4.63 4.34 3i1lB1 HIS 112 HB2 0.06 -0.08 0.17 -0.04 3.26 3.37 3i1lB1 HIS 112 HB3 0.26 0.01 0.03 -0.04 3.20 3.46 3i1lB1 HIS 112 HD2 -0.13 0.03 -0.17 -0.04 6.97 6.65 3i1lB1 HIS 112 HE1 -0.26 0.02 0.02 -0.04 7.75 7.48 3i1lB1 ARG 113 H 0.04 0.58 -0.35 -0.55 8.46 8.17 3i1lB1 ARG 113 HA -0.26 0.09 0.51 -0.75 4.34 3.93 3i1lB1 ARG 113 HB2 -0.29 0.09 0.12 -0.04 1.90 1.79 3i1lB1 ARG 113 HB3 -0.42 -0.04 -0.04 -0.04 1.80 1.26 3i1lB1 ARG 113 HG2 -0.17 -0.05 0.05 -0.04 1.67 1.46 3i1lB1 ARG 113 HG3 -0.86 -0.09 0.13 -0.04 1.67 0.80 3i1lB1 ARG 113 HD2 -0.78 -0.04 0.04 -0.04 3.22 2.40 3i1lB1 ARG 113 HD3 -0.43 0.01 0.09 -0.04 3.22 2.84 3i1lB1 ASN 114 H -0.04 0.57 -0.15 -0.55 8.53 8.36 3i1lB1 ASN 114 HA -0.00 -0.04 0.30 -0.75 4.76 4.27 3i1lB1 ASN 114 HB2 -0.12 0.16 0.22 -0.04 2.88 3.09 3i1lB1 ASN 114 HB3 -0.06 -0.10 0.18 -0.04 2.79 2.76 3i1lB1 ASN 114 HD21 -0.17 -0.04 -0.03 -0.04 7.03 6.74 3i1lB1 ASN 114 HD22 -0.17 0.02 -0.06 -0.04 7.74 7.48 3i1lB1 TYR 115 H 0.06 0.06 -0.17 -0.55 8.29 7.68 3i1lB1 TYR 115 HA -0.13 0.20 0.77 -0.75 4.56 4.64 3i1lB1 TYR 115 HB2 -0.33 0.12 -0.11 -0.04 3.06 2.69 3i1lB1 TYR 115 HB3 -0.21 -0.07 -0.03 -0.04 2.98 2.63 3i1lB1 TYR 115 HD2 -0.63 -0.02 -0.26 -0.04 7.15 6.20 3i1lB1 TYR 115 HE2 -0.41 -0.02 -0.14 -0.04 6.85 6.24 3i1lB1 THR 116 H -0.52 0.38 0.11 -0.55 8.28 7.69 3i1lB1 THR 116 HA 0.17 0.09 0.18 -0.75 4.39 4.07 3i1lB1 THR 116 HB 0.15 -0.00 -0.05 -0.04 4.32 4.38 3i1lB1 THR 116 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 3i1lB1 CYS 117 H 0.45 0.07 0.10 -0.55 8.50 8.57 3i1lB1 CYS 117 HA -0.22 0.20 0.79 -0.75 4.58 4.59 3i1lB1 CYS 117 HB2 0.24 0.13 -0.06 -0.04 2.97 3.24 3i1lB1 CYS 117 HB3 0.37 -0.10 0.10 -0.04 2.97 3.29 3i1lB1 TYR 118 H 0.41 -0.04 0.13 -0.55 8.29 8.24 3i1lB1 TYR 118 HA 0.11 0.20 0.74 -0.75 4.56 4.86 3i1lB1 TYR 118 HB2 0.18 -0.13 -0.00 -0.04 3.06 3.07 3i1lB1 TYR 118 HB3 0.16 0.06 0.14 -0.04 2.98 3.30 3i1lB1 TYR 118 HD2 0.19 -0.08 -0.12 -0.04 7.15 7.10 3i1lB1 TYR 118 HE2 0.20 0.07 -0.07 -0.04 6.85 7.01 3i1lB1 GLN 119 H 0.30 0.47 0.21 -0.55 8.47 8.90 3i1lB1 GLN 119 HA 0.11 0.09 0.44 -0.75 4.36 4.25 3i1lB1 GLN 119 HB2 0.11 0.10 0.08 -0.04 2.15 2.40 3i1lB1 GLN 119 HB3 0.08 -0.00 0.17 -0.04 2.02 2.22 3i1lB1 GLN 119 HG2 0.07 0.03 0.04 -0.04 2.40 2.50 3i1lB1 GLN 119 HG3 0.10 -0.03 -0.05 -0.04 2.39 2.37 3i1lB1 GLN 119 HE21 0.24 0.07 0.06 -0.04 6.97 7.31 3i1lB1 GLN 119 HE22 0.13 0.01 0.00 -0.04 7.69 7.80 3i1lB1 GLU 120 H 0.21 -0.06 -0.55 -0.55 8.60 7.65 3i1lB1 GLU 120 HA 0.08 0.13 0.36 -0.75 4.29 4.10 3i1lB1 GLU 120 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 3i1lB1 GLU 120 HB3 0.06 -0.15 0.15 -0.04 1.99 2.01 3i1lB1 GLU 120 HG2 0.36 0.14 -0.08 -0.04 2.34 2.71 3i1lB1 GLU 120 HG3 -0.16 0.24 -0.03 -0.04 2.34 2.35 3i1lB1 GLY 121 H 0.22 0.10 -0.15 -0.55 8.43 8.06 3i1lB1 GLY 121 HA2 0.17 0.09 0.27 -0.51 4.01 4.03 3i1lB1 GLY 121 HA3 0.14 0.11 0.36 -0.51 4.01 4.11 3i1lB1 SER 122 H 0.17 0.18 0.16 -0.55 8.46 8.42 3i1lB1 SER 122 HA 0.36 0.22 0.50 -0.75 4.49 4.81 3i1lB1 SER 122 HB2 0.14 -0.02 0.18 -0.04 3.95 4.21 3i1lB1 SER 122 HB3 0.19 -0.01 0.07 -0.04 3.93 4.14 3i1lB1 SER 123 H 0.15 0.15 -0.02 -0.55 8.46 8.20 3i1lB1 SER 123 HA 0.12 0.04 0.42 -0.75 4.49 4.33 3i1lB1 SER 123 HB2 0.07 0.04 0.10 -0.04 3.95 4.11 3i1lB1 SER 123 HB3 0.08 0.01 0.13 -0.04 3.93 4.11 3i1lB1 GLY 124 H 0.15 0.29 -0.41 -0.55 8.43 7.91 3i1lB1 GLY 124 HA2 -0.03 0.04 0.50 -0.51 4.01 4.02 3i1lB1 GLY 124 HA3 -0.01 0.08 0.20 -0.51 4.01 3.77 3i1lB1 TRP 125 H 0.37 0.36 -0.42 -0.55 7.97 7.72 3i1lB1 TRP 125 HA 0.14 0.08 0.75 -0.75 4.62 4.84 3i1lB1 TRP 125 HB2 0.34 0.13 0.12 -0.04 3.23 3.78 3i1lB1 TRP 125 HB3 0.28 -0.03 0.00 -0.04 3.23 3.44 3i1lB1 TRP 125 HD1 0.29 0.23 -0.07 -0.04 7.22 7.63 3i1lB1 TRP 125 HE1 0.31 -0.39 -0.01 -0.04 10.20 10.07 3i1lB1 TRP 125 HE3 0.14 -0.06 -0.01 -0.04 7.59 7.62 3i1lB1 TRP 125 HZ2 -0.10 -0.06 -0.08 -0.04 7.44 7.16 3i1lB1 TRP 125 HZ3 -0.37 0.04 -0.09 -0.04 7.13 6.67 3i1lB1 TRP 125 HH2 -0.40 0.09 -0.09 -0.04 7.19 6.75 3i1lB1 VAL 126 H 0.20 0.30 -0.09 -0.55 8.24 8.09 3i1lB1 VAL 126 HA 0.07 0.06 0.63 -0.75 4.13 4.15 3i1lB1 VAL 126 HB 0.09 0.14 0.21 -0.04 2.12 2.51 3i1lB1 VAL 126 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 3i1lB1 VAL 126 HG23 0.15 0.03 0.02 -0.04 0.95 1.11 3i1lB1 SER 127 H 0.01 0.43 -0.17 -0.55 8.46 8.19 3i1lB1 SER 127 HA -0.02 0.04 0.39 -0.75 4.49 4.16 3i1lB1 SER 127 HB2 -0.07 0.12 0.18 -0.04 3.95 4.14 3i1lB1 SER 127 HB3 -0.05 0.03 -0.02 -0.04 3.93 3.85 3i1lB1 ASN 128 H -0.13 0.39 -0.13 -0.55 8.53 8.11 3i1lB1 ASN 128 HA 0.08 0.10 0.46 -0.75 4.76 4.65 3i1lB1 ASN 128 HB2 -0.15 0.03 0.14 -0.04 2.88 2.85 3i1lB1 ASN 128 HB3 0.11 0.02 0.00 -0.04 2.79 2.88 3i1lB1 ASN 128 HD21 -0.93 0.20 0.02 -0.04 7.03 6.28 3i1lB1 ASN 128 HD22 -2.47 -0.03 -0.02 -0.04 7.74 5.17 3i1lB1 LYS 129 H -0.14 0.40 -0.49 -0.55 8.42 7.64 3i1lB1 LYS 129 HA -1.24 -0.01 0.37 -0.75 4.32 2.69 3i1lB1 LYS 129 HB2 -0.55 0.22 0.18 -0.04 1.87 1.68 3i1lB1 LYS 129 HB3 -0.18 0.03 0.20 -0.04 1.79 1.80 3i1lB1 LYS 129 HG2 -0.07 -0.09 -0.06 -0.04 1.46 1.20 3i1lB1 LYS 129 HG3 -0.77 -0.06 0.06 -0.04 1.46 0.66 3i1lB1 LYS 129 HD2 0.02 0.19 0.10 -0.04 1.69 1.96 3i1lB1 LYS 129 HD3 -0.04 -0.17 0.06 -0.04 1.68 1.49 3i1lB1 LYS 129 HE2 -0.11 -0.16 0.04 -0.04 2.99 2.71 3i1lB1 LYS 129 HE3 0.14 0.01 0.15 -0.04 2.99 3.25 3i1lB1 VAL 130 H -0.08 0.74 -0.04 -0.55 8.24 8.31 3i1lB1 VAL 130 HA -0.04 -0.04 0.44 -0.75 4.13 3.73 3i1lB1 VAL 130 HB -0.02 0.09 0.18 -0.04 2.12 2.32 3i1lB1 VAL 130 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.71 3i1lB1 VAL 130 HG23 -0.03 0.04 0.05 -0.04 0.95 0.96 3i1lB1 GLY 131 H -0.01 0.75 -0.06 -0.55 8.43 8.57 3i1lB1 GLY 131 HA2 0.00 0.01 0.34 -0.51 4.01 3.84 3i1lB1 GLY 131 HA3 0.13 0.08 0.30 -0.51 4.01 4.01 3i1lB1 PHE 132 H -0.20 0.59 -0.19 -0.55 8.34 7.99 3i1lB1 PHE 132 HA -1.22 0.05 0.46 -0.75 4.62 3.15 3i1lB1 PHE 132 HB2 -1.24 0.03 0.02 -0.04 3.15 1.92 3i1lB1 PHE 132 HB3 -0.43 0.06 0.13 -0.04 3.06 2.78 3i1lB1 PHE 132 HD2 -0.94 0.02 -0.11 -0.04 7.28 6.21 3i1lB1 PHE 132 HE2 -0.52 -0.05 -0.18 -0.04 7.38 6.59 3i1lB1 PHE 132 HZ -0.40 0.01 -0.30 -0.04 7.32 6.59 3i1lB1 TYR 133 H -0.16 0.57 -0.05 -0.55 8.29 8.10 3i1lB1 TYR 133 HA -1.01 -0.03 0.29 -0.75 4.56 3.06 3i1lB1 TYR 133 HB2 -0.33 0.11 0.08 -0.04 3.06 2.88 3i1lB1 TYR 133 HB3 -0.89 -0.01 -0.06 -0.04 2.98 1.99 3i1lB1 TYR 133 HD2 -0.43 0.20 -0.01 -0.04 7.15 6.86 3i1lB1 TYR 133 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.79 3i1lB1 SER 134 H -0.21 0.80 -0.09 -0.55 8.46 8.41 3i1lB1 SER 134 HA -0.04 0.14 0.50 -0.75 4.49 4.33 3i1lB1 SER 134 HB2 -0.11 0.06 0.12 -0.04 3.95 3.98 3i1lB1 SER 134 HB3 -0.08 -0.03 -0.02 -0.04 3.93 3.75 3i1lB1 LYS 135 H -0.34 0.42 -0.28 -0.55 8.42 7.67 3i1lB1 LYS 135 HA -0.24 0.02 0.40 -0.75 4.32 3.74 3i1lB1 LYS 135 HB2 -0.11 0.08 0.15 -0.04 1.87 1.96 3i1lB1 LYS 135 HB3 -0.29 0.02 0.08 -0.04 1.79 1.56 3i1lB1 LYS 135 HG2 0.01 0.09 -0.23 -0.04 1.46 1.28 3i1lB1 LYS 135 HG3 -0.12 -0.05 -0.22 -0.04 1.46 1.03 3i1lB1 LYS 135 HD2 -0.13 -0.07 0.04 -0.04 1.69 1.49 3i1lB1 LYS 135 HD3 -0.08 -0.01 0.02 -0.04 1.68 1.57 3i1lB1 LYS 135 HE2 0.00 0.15 -0.00 -0.04 2.99 3.10 3i1lB1 LYS 135 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 3i1lB1 LEU 136 H -0.80 0.75 0.03 -0.55 8.37 7.80 3i1lB1 LEU 136 HA -0.51 0.01 0.33 -0.75 4.35 3.42 3i1lB1 LEU 136 HB2 -1.50 -0.02 -0.03 -0.04 1.64 0.04 3i1lB1 LEU 136 HB3 -1.13 -0.00 0.07 -0.04 1.64 0.53 3i1lB1 LEU 136 HG -0.69 0.05 -0.31 -0.04 1.64 0.66 3i1lB1 LEU 136 HD13 -0.50 0.00 -0.07 -0.04 0.93 0.32 3i1lB1 LEU 136 HD23 -0.55 -0.03 -0.13 -0.04 0.89 0.13 3i1lB1 TYR 137 H -0.53 0.65 -0.27 -0.55 8.29 7.59 3i1lB1 TYR 137 HA -0.27 -0.01 0.21 -0.75 4.56 3.73 3i1lB1 TYR 137 HB2 0.07 0.13 0.07 -0.04 3.06 3.29 3i1lB1 TYR 137 HB3 0.12 -0.02 -0.11 -0.04 2.98 2.93 3i1lB1 TYR 137 HD2 -0.44 0.06 -0.30 -0.04 7.15 6.42 3i1lB1 TYR 137 HE2 -0.56 -0.06 -0.12 -0.04 6.85 6.06 3i1lB1 SER 138 H -0.32 0.44 -0.10 -0.55 8.46 7.94 3i1lB1 SER 138 HA -0.07 0.05 0.31 -0.75 4.49 4.02 3i1lB1 SER 138 HB2 -0.39 -0.04 0.06 -0.04 3.95 3.54 3i1lB1 SER 138 HB3 -1.33 0.03 0.12 -0.04 3.93 2.70 3i1lB1 MET 139 H -0.18 0.47 -0.11 -0.55 8.47 8.11 3i1lB1 MET 139 HA -0.06 0.00 0.46 -0.75 4.52 4.17 3i1lB1 MET 139 HB2 -0.15 0.15 0.08 -0.04 2.15 2.20 3i1lB1 MET 139 HB3 -0.07 -0.04 -0.10 -0.04 2.03 1.77 3i1lB1 MET 139 HG2 -0.06 -0.05 -0.04 -0.04 2.63 2.43 3i1lB1 MET 139 HG3 -0.12 0.05 0.02 -0.04 2.56 2.47 3i1lB1 MET 139 HE3 -0.01 0.02 -0.32 -0.04 2.10 1.74 3i1lB1 ALA 140 H -0.06 0.60 -0.20 -0.55 8.40 8.19 3i1lB1 ALA 140 HA 0.04 -0.05 0.25 -0.75 4.34 3.82 3i1lB1 ALA 140 HB3 0.15 0.02 0.04 -0.04 1.41 1.58 3i1lB1 SER 141 H 0.04 0.32 -0.34 -0.55 8.46 7.93 3i1lB1 SER 141 HA 0.06 0.21 0.42 -0.75 4.49 4.43 3i1lB1 SER 141 HB2 0.05 -0.06 0.04 -0.04 3.95 3.94 3i1lB1 SER 141 HB3 0.10 0.04 0.20 -0.04 3.93 4.23 3i1lB1 THR 142 H 0.01 0.47 -0.45 -0.55 8.28 7.76 3i1lB1 THR 142 HA -0.00 0.14 0.91 -0.75 4.39 4.68 3i1lB1 THR 142 HB -0.00 -0.09 0.18 -0.04 4.32 4.37 3i1lB1 THR 142 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.05 3i1lB1 SER 143 H 0.03 0.62 -0.08 -0.55 8.46 8.48 3i1lB1 SER 143 HA 0.02 0.04 0.82 -0.75 4.49 4.62 3i1lB1 SER 143 HB2 0.04 0.04 -0.06 -0.04 3.95 3.93 3i1lB1 SER 143 HB3 0.03 -0.16 0.09 -0.04 3.93 3.84 3i1lB1 ARG 144 H 0.04 -0.08 0.03 -0.55 8.46 7.90 3i1lB1 ARG 144 HA 0.06 0.53 0.89 -0.75 4.34 5.06 3i1lB1 ARG 144 HB2 0.04 0.04 -0.12 -0.04 1.90 1.81 3i1lB1 ARG 144 HB3 0.03 -0.09 0.01 -0.04 1.80 1.71 3i1lB1 ARG 144 HG2 0.03 -0.08 -0.29 -0.04 1.67 1.29 3i1lB1 ARG 144 HG3 0.04 0.00 -0.40 -0.04 1.67 1.27 3i1lB1 ARG 144 HD2 0.03 0.02 -0.08 -0.04 3.22 3.15 3i1lB1 ARG 144 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 3i1lB1 CYS 145 H 0.04 -0.05 0.19 -0.55 8.50 8.13 3i1lB1 CYS 145 HA 0.09 0.47 1.22 -0.75 4.58 5.61 3i1lB1 CYS 145 HB2 0.04 -0.07 0.09 -0.04 2.97 2.99 3i1lB1 CYS 145 HB3 0.06 0.07 -0.06 -0.04 2.97 3.00 3i1lB1 ILE 146 H 0.20 0.67 0.29 -0.55 8.25 8.87 3i1lB1 ILE 146 HA 0.10 0.26 0.77 -0.75 4.18 4.55 3i1lB1 ILE 146 HB 0.14 -0.05 0.03 -0.04 1.89 1.97 3i1lB1 ILE 146 HG12 0.02 0.05 -0.19 -0.04 1.49 1.33 3i1lB1 ILE 146 HG13 0.12 0.00 -0.55 -0.04 1.21 0.74 3i1lB1 ILE 146 HG23 -0.10 -0.03 -0.20 -0.04 0.93 0.56 3i1lB1 ILE 146 HD13 -0.00 -0.00 -0.15 -0.04 0.88 0.69 3i1lB1 LYS 147 H 0.17 0.52 0.12 -0.55 8.42 8.68 3i1lB1 LYS 147 HA 0.21 0.20 1.00 -0.75 4.32 4.97 3i1lB1 LYS 147 HB2 0.10 -0.05 -0.22 -0.04 1.87 1.65 3i1lB1 LYS 147 HB3 0.07 -0.00 -0.00 -0.04 1.79 1.82 3i1lB1 LYS 147 HG2 0.05 0.20 -0.31 -0.04 1.46 1.35 3i1lB1 LYS 147 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 3i1lB1 LYS 147 HD2 0.04 -0.04 -0.08 -0.04 1.69 1.57 3i1lB1 LYS 147 HD3 0.03 -0.06 -0.13 -0.04 1.68 1.49 3i1lB1 LYS 147 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 3i1lB1 LYS 147 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 3i1lB1 LEU 148 H 0.19 0.61 0.22 -0.55 8.37 8.85 3i1lB1 LEU 148 HA -0.30 0.14 0.72 -0.75 4.35 4.16 3i1lB1 LEU 148 HB2 -0.05 -0.08 0.13 -0.04 1.64 1.60 3i1lB1 LEU 148 HB3 -0.02 -0.07 0.17 -0.04 1.64 1.67 3i1lB1 LEU 148 HG -0.19 0.07 -0.17 -0.04 1.64 1.31 3i1lB1 LEU 148 HD13 -0.58 0.02 -0.12 -0.04 0.93 0.21 3i1lB1 LEU 148 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 3i1lB1 ILE 149 H -0.12 0.60 0.45 -0.55 8.25 8.64 3i1lB1 ILE 149 HA -0.03 0.13 0.90 -0.75 4.18 4.43 3i1lB1 ILE 149 HB 0.02 0.00 0.02 -0.04 1.89 1.89 3i1lB1 ILE 149 HG12 0.06 0.11 0.03 -0.04 1.49 1.65 3i1lB1 ILE 149 HG13 0.00 -0.10 -0.31 -0.04 1.21 0.76 3i1lB1 ILE 149 HG23 0.04 0.06 -0.24 -0.04 0.93 0.75 3i1lB1 ILE 149 HD13 0.14 0.00 -0.15 -0.04 0.88 0.83 3i1lB1 ASN 150 H -0.02 0.12 0.15 -0.55 8.53 8.23 3i1lB1 ASN 150 HA -0.05 0.26 1.05 -0.75 4.76 5.26 3i1lB1 ASN 150 HB2 -0.01 -0.08 0.14 -0.04 2.88 2.88 3i1lB1 ASN 150 HB3 -0.02 0.13 0.05 -0.04 2.79 2.91 3i1lB1 ASN 150 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 3i1lB1 ASN 150 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.68 3i1lB1 LEU 151 H -0.04 0.69 0.11 -0.55 8.37 8.58 3i1lB1 LEU 151 HA -0.01 0.02 0.57 -0.75 4.35 4.17 3i1lB1 LEU 151 HB2 -0.05 -0.08 -0.14 -0.04 1.64 1.33 3i1lB1 LEU 151 HB3 -0.00 0.16 -0.08 -0.04 1.64 1.67 3i1lB1 LEU 151 HG -0.03 0.17 -0.07 -0.04 1.64 1.67 3i1lB1 LEU 151 HD13 -0.07 -0.03 -0.22 -0.04 0.93 0.57 3i1lB1 LEU 151 HD23 -0.16 -0.01 -0.51 -0.04 0.89 0.17 3i1lB1 ASP 152 H 0.01 0.07 0.18 -0.55 8.40 8.11 3i1lB1 ASP 152 HA 0.01 0.05 0.53 -0.75 4.63 4.46 3i1lB1 ASP 152 HB2 0.02 -0.06 0.13 -0.04 2.71 2.75 3i1lB1 ASP 152 HB3 0.01 0.09 0.06 -0.04 2.70 2.82 3i1lB1 PRO 153 HA 0.03 0.12 0.50 -0.51 4.44 4.57 3i1lB1 PRO 153 HB2 -0.04 0.08 -0.02 -0.04 2.28 2.26 3i1lB1 PRO 153 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 3i1lB1 PRO 153 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.06 3i1lB1 PRO 153 HG3 -0.00 -0.02 0.09 -0.04 2.03 2.06 3i1lB1 PRO 153 HD2 0.00 -0.01 0.26 -0.04 3.68 3.90 3i1lB1 PRO 153 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 3i1lB1 PRO 154 HA 0.01 0.24 0.41 -0.51 4.44 4.60 3i1lB1 PRO 154 HB2 -0.07 0.02 -0.09 -0.04 2.28 2.11 3i1lB1 PRO 154 HB3 -0.09 0.00 -0.05 -0.04 2.02 1.84 3i1lB1 PRO 154 HG2 -0.32 0.00 -0.16 -0.04 2.03 1.51 3i1lB1 PRO 154 HG3 -1.24 0.01 -0.05 -0.04 2.03 0.71 3i1lB1 PRO 154 HD2 -0.23 0.02 0.12 -0.04 3.68 3.54 3i1lB1 PRO 154 HD3 -0.21 0.19 0.15 -0.04 3.65 3.74 3i1lB1 THR 155 H 0.01 0.25 0.25 -0.55 8.28 8.23 3i1lB1 THR 155 HA -0.00 0.01 0.56 -0.75 4.39 4.20 3i1lB1 THR 155 HB 0.01 0.06 0.07 -0.04 4.32 4.42 3i1lB1 THR 155 HG23 -0.01 0.02 0.14 -0.04 1.22 1.33 3i1lB1 ASN 156 H -0.01 0.01 0.17 -0.55 8.53 8.16 3i1lB1 ASN 156 HA -0.10 0.09 0.17 -0.75 4.76 4.16 3i1lB1 ASN 156 HB2 -0.04 0.03 0.12 -0.04 2.88 2.95 3i1lB1 ASN 156 HB3 -0.01 -0.06 0.09 -0.04 2.79 2.77 3i1lB1 ASN 156 HD21 -0.08 0.01 -0.00 -0.04 7.03 6.92 3i1lB1 ASN 156 HD22 -0.15 0.04 0.06 -0.04 7.74 7.66 3i1lB1 PHE 157 H -0.38 0.25 0.16 -0.55 8.34 7.82 3i1lB1 PHE 157 HA 0.02 0.06 0.41 -0.75 4.62 4.35 3i1lB1 PHE 157 HB2 0.06 -0.02 0.05 -0.04 3.15 3.20 3i1lB1 PHE 157 HB3 -0.03 0.14 -0.07 -0.04 3.06 3.07 3i1lB1 PHE 157 HD2 -0.07 0.16 -0.30 -0.04 7.28 7.03 3i1lB1 PHE 157 HE2 -0.78 -0.01 -0.21 -0.04 7.38 6.34 3i1lB1 PHE 157 HZ -0.40 0.01 -0.19 -0.04 7.32 6.70 3i1lB1 THR 158 H 0.30 0.19 0.10 -0.55 8.28 8.32 3i1lB1 THR 158 HA 0.26 0.22 0.87 -0.75 4.39 4.98 3i1lB1 THR 158 HB 0.10 -0.09 0.10 -0.04 4.32 4.39 3i1lB1 THR 158 HG23 0.06 0.00 -0.18 -0.04 1.22 1.07 3i1lB1 ASN 159 H 0.12 0.11 0.14 -0.55 8.53 8.35 3i1lB1 ASN 159 HA 0.07 0.01 0.41 -0.75 4.76 4.49 3i1lB1 ASN 159 HB2 0.16 0.14 -0.05 -0.04 2.88 3.09 3i1lB1 ASN 159 HB3 0.12 -0.06 0.22 -0.04 2.79 3.03 3i1lB1 ASN 159 HD21 0.05 0.01 -0.02 -0.04 7.03 7.03 3i1lB1 ASN 159 HD22 0.08 0.02 -0.14 -0.04 7.74 7.66 3i1lB1 TYR 160 H -0.13 0.24 0.12 -0.55 8.29 7.98 3i1lB1 TYR 160 HA 0.02 0.19 0.81 -0.75 4.56 4.82 3i1lB1 TYR 160 HB2 -0.15 0.04 -0.23 -0.04 3.06 2.68 3i1lB1 TYR 160 HB3 0.19 0.11 -0.54 -0.04 2.98 2.70 3i1lB1 TYR 160 HD2 0.04 -0.07 -0.50 -0.04 7.15 6.58 3i1lB1 TYR 160 HE2 -0.15 0.06 -0.06 -0.04 6.85 6.65 3i1lB1 ARG 161 H 0.05 0.77 0.33 -0.55 8.46 9.05 3i1lB1 ARG 161 HA -0.15 0.11 0.75 -0.75 4.34 4.30 3i1lB1 ARG 161 HB2 -0.00 0.02 0.14 -0.04 1.90 2.02 3i1lB1 ARG 161 HB3 -0.04 -0.04 0.04 -0.04 1.80 1.71 3i1lB1 ARG 161 HG2 0.02 -0.00 0.00 -0.04 1.67 1.65 3i1lB1 ARG 161 HG3 0.05 0.05 -0.05 -0.04 1.67 1.68 3i1lB1 ARG 161 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 3i1lB1 ARG 161 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.13 3i1lB1 ASN 162 H 0.04 0.08 0.13 -0.55 8.53 8.23 3i1lB1 ASN 162 HA 0.14 0.14 0.61 -0.75 4.76 4.89 3i1lB1 ASN 162 HB2 0.07 -0.06 0.11 -0.04 2.88 2.96 3i1lB1 ASN 162 HB3 0.08 0.13 0.11 -0.04 2.79 3.08 3i1lB1 ASN 162 HD21 0.10 -0.01 0.01 -0.04 7.03 7.09 3i1lB1 ASN 162 HD22 0.06 0.00 0.03 -0.04 7.74 7.80 3i1lB1 GLY 163 H 0.09 0.49 0.29 -0.55 8.43 8.76 3i1lB1 GLY 163 HA2 0.15 0.04 0.49 -0.51 4.01 4.18 3i1lB1 GLY 163 HA3 0.14 -0.02 0.26 -0.51 4.01 3.88 3i1lB1 THR 164 H 0.22 0.18 0.18 -0.55 8.28 8.31 3i1lB1 THR 164 HA 0.12 0.15 0.84 -0.75 4.39 4.74 3i1lB1 THR 164 HB 0.07 0.17 0.08 -0.04 4.32 4.59 3i1lB1 THR 164 HG23 0.08 0.01 -0.13 -0.04 1.22 1.14 3i1lB1 CYS 165 H 0.04 0.25 0.13 -0.55 8.50 8.37 3i1lB1 CYS 165 HA -0.33 0.05 0.62 -0.75 4.58 4.17 3i1lB1 CYS 165 HB2 -0.09 0.15 0.05 -0.04 2.97 3.05 3i1lB1 CYS 165 HB3 -0.21 0.00 0.34 -0.04 2.97 3.06 3i1lB1 VAL 166 H -0.65 0.41 0.36 -0.55 8.24 7.82 3i1lB1 VAL 166 HA -0.12 0.26 0.85 -0.75 4.13 4.36 3i1lB1 VAL 166 HB -0.08 -0.05 0.07 -0.04 2.12 2.02 3i1lB1 VAL 166 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.87 3i1lB1 VAL 166 HG23 -0.32 -0.01 0.01 -0.04 0.95 0.59 3i1lB1 GLY 167 H -0.25 0.39 0.19 -0.55 8.43 8.21 3i1lB1 GLY 167 HA2 -0.10 -0.04 0.39 -0.51 4.01 3.75 3i1lB1 GLY 167 HA3 -0.18 0.37 0.29 -0.51 4.01 3.98 3i1lB1 ASN 168 H -0.09 0.11 0.16 -0.55 8.53 8.17 3i1lB1 ASN 168 HA -0.07 0.02 0.39 -0.75 4.76 4.36 3i1lB1 ASN 168 HB2 -0.10 0.05 0.10 -0.04 2.88 2.89 3i1lB1 ASN 168 HB3 -0.11 0.04 0.14 -0.04 2.79 2.83 3i1lB1 ASN 168 HD21 -0.07 0.01 0.00 -0.04 7.03 6.92 3i1lB1 ASN 168 HD22 -0.09 0.03 0.01 -0.04 7.74 7.64 3i1lB1 GLY 169 H -0.05 0.10 0.02 -0.55 8.43 7.95 3i1lB1 GLY 169 HA2 -0.03 0.00 0.30 -0.51 4.01 3.77 3i1lB1 GLY 169 HA3 -0.03 0.04 0.28 -0.51 4.01 3.79 3i1lB1 GLY 170 H -0.07 0.13 -1.11 -0.55 8.43 6.84 3i1lB1 GLY 170 HA2 -0.07 -0.07 -0.04 -0.51 4.01 3.32 3i1lB1 GLY 170 HA3 -0.03 0.08 0.57 -0.51 4.01 4.12 3i1lB1 THR 171 H -0.06 0.42 -0.08 -0.55 8.28 8.01 3i1lB1 THR 171 HA -0.02 0.21 0.88 -0.75 4.39 4.70 3i1lB1 THR 171 HB -0.04 -0.08 0.10 -0.04 4.32 4.26 3i1lB1 THR 171 HG23 -0.03 -0.00 -0.13 -0.04 1.22 1.02 3i1lB1 ALA 172 H -0.09 0.23 -0.07 -0.55 8.40 7.92 3i1lB1 ALA 172 HA -0.05 0.05 0.39 -0.75 4.34 3.98 3i1lB1 ALA 172 HB3 -0.28 -0.04 -0.02 -0.04 1.41 1.02 3i1lB1 LYS 173 H 0.16 0.12 0.11 -0.55 8.42 8.26 3i1lB1 LYS 173 HA 0.18 0.09 0.53 -0.75 4.32 4.37 3i1lB1 LYS 173 HB2 0.14 0.01 0.12 -0.04 1.87 2.10 3i1lB1 LYS 173 HB3 0.28 -0.04 0.12 -0.04 1.79 2.11 3i1lB1 LYS 173 HG2 0.37 0.01 -0.04 -0.04 1.46 1.75 3i1lB1 LYS 173 HG3 0.61 0.10 -0.38 -0.04 1.46 1.75 3i1lB1 LYS 173 HD2 0.19 0.02 0.03 -0.04 1.69 1.90 3i1lB1 LYS 173 HD3 0.15 -0.08 0.01 -0.04 1.68 1.72 3i1lB1 LYS 173 HE2 0.22 0.11 -0.05 -0.04 2.99 3.23 3i1lB1 LYS 173 HE3 0.13 -0.03 -0.01 -0.04 2.99 3.03 3i1lB1 MET 174 H 0.18 0.17 0.16 -0.55 8.47 8.44 3i1lB1 MET 174 HA 0.19 -0.00 0.57 -0.75 4.52 4.52 3i1lB1 MET 174 HB2 0.13 -0.13 -0.08 -0.04 2.15 2.03 3i1lB1 MET 174 HB3 0.11 0.12 0.00 -0.04 2.03 2.23 3i1lB1 MET 174 HG2 0.04 0.26 -0.18 -0.04 2.63 2.71 3i1lB1 MET 174 HG3 -0.02 -0.12 -0.08 -0.04 2.56 2.30 3i1lB1 MET 174 HE3 0.37 -0.04 -0.32 -0.04 2.10 2.06 3i1lB1 PRO 175 HA -1.28 0.01 0.34 -0.51 4.44 3.00 3i1lB1 PRO 175 HB2 -0.25 0.08 -0.21 -0.04 2.28 1.85 3i1lB1 PRO 175 HB3 -0.71 0.18 0.02 -0.04 2.02 1.47 3i1lB1 PRO 175 HG2 -0.28 -0.05 -0.04 -0.04 2.03 1.61 3i1lB1 PRO 175 HG3 -1.15 -0.01 -0.01 -0.04 2.03 0.81 3i1lB1 PRO 175 HD2 -0.27 -0.04 0.13 -0.04 3.68 3.46 3i1lB1 PRO 175 HD3 0.07 0.18 0.10 -0.04 3.65 3.96 3i1lB1 ASP 176 H -0.33 0.23 0.34 -0.55 8.40 8.10 3i1lB1 ASP 176 HA -0.08 0.07 0.58 -0.75 4.63 4.44 3i1lB1 ASP 176 HB2 -0.08 -0.00 0.02 -0.04 2.71 2.61 3i1lB1 ASP 176 HB3 -0.05 -0.02 0.02 -0.04 2.70 2.61 3i1lB1 ASN 177 H -0.31 0.55 -0.03 -0.55 8.53 8.21 3i1lB1 ASN 177 HA -0.24 0.01 0.69 -0.75 4.76 4.47 3i1lB1 ASN 177 HB2 -0.19 -0.05 -0.10 -0.04 2.88 2.50 3i1lB1 ASN 177 HB3 -0.26 0.24 0.22 -0.04 2.79 2.94 3i1lB1 ASN 177 HD21 -0.18 0.17 0.16 -0.04 7.03 7.13 3i1lB1 ASN 177 HD22 -0.27 0.56 0.13 -0.04 7.74 8.11 3i1lB1 PRO 178 HA -0.26 0.04 0.38 -0.51 4.44 4.09 3i1lB1 PRO 178 HB2 -0.25 0.00 -0.24 -0.04 2.28 1.75 3i1lB1 PRO 178 HB3 -0.15 0.14 -0.08 -0.04 2.02 1.89 3i1lB1 PRO 178 HG2 -0.15 0.00 -0.10 -0.04 2.03 1.74 3i1lB1 PRO 178 HG3 -0.18 -0.16 -0.14 -0.04 2.03 1.51 3i1lB1 PRO 178 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 3i1lB1 PRO 178 HD3 -0.05 0.06 0.00 -0.04 3.65 3.63 3i1lB1 GLN 179 H -0.57 0.58 0.24 -0.55 8.47 8.19 3i1lB1 GLN 179 HA -0.22 0.19 0.57 -0.75 4.36 4.15 3i1lB1 GLN 179 HB2 -0.43 0.24 0.14 -0.04 2.15 2.06 3i1lB1 GLN 179 HB3 -1.39 -0.03 0.18 -0.04 2.02 0.74 3i1lB1 GLN 179 HG2 -0.05 -0.04 -0.04 -0.04 2.40 2.23 3i1lB1 GLN 179 HG3 -0.12 -0.05 -0.30 -0.04 2.39 1.89 3i1lB1 GLN 179 HE21 -0.02 -0.04 0.06 -0.04 6.97 6.93 3i1lB1 GLN 179 HE22 -0.08 0.06 0.08 -0.04 7.69 7.71 3i1lB1 LEU 180 H -0.08 0.24 0.18 -0.55 8.37 8.16 3i1lB1 LEU 180 HA -0.18 0.23 0.92 -0.75 4.35 4.57 3i1lB1 LEU 180 HB2 -0.03 0.00 -0.07 -0.04 1.64 1.49 3i1lB1 LEU 180 HB3 0.05 -0.01 0.10 -0.04 1.64 1.74 3i1lB1 LEU 180 HG 0.09 -0.01 -0.38 -0.04 1.64 1.30 3i1lB1 LEU 180 HD13 0.06 0.03 -0.08 -0.04 0.93 0.90 3i1lB1 LEU 180 HD23 0.18 -0.03 -0.12 -0.04 0.89 0.88 3i1lB1 VAL 181 H -0.11 0.84 0.40 -0.55 8.24 8.82 3i1lB1 VAL 181 HA 0.05 0.15 0.92 -0.75 4.13 4.50 3i1lB1 VAL 181 HB -0.06 -0.01 -0.15 -0.04 2.12 1.86 3i1lB1 VAL 181 HG13 0.17 0.00 -0.28 -0.04 0.97 0.82 3i1lB1 VAL 181 HG23 -0.46 0.03 -0.15 -0.04 0.95 0.33 3i1lB1 ILE 182 H -0.00 0.82 0.27 -0.55 8.25 8.79 3i1lB1 ILE 182 HA -0.27 0.26 1.06 -0.75 4.18 4.48 3i1lB1 ILE 182 HB -0.00 -0.06 0.08 -0.04 1.89 1.87 3i1lB1 ILE 182 HG12 0.26 -0.03 -0.13 -0.04 1.49 1.55 3i1lB1 ILE 182 HG13 0.10 -0.10 -0.39 -0.04 1.21 0.77 3i1lB1 ILE 182 HG23 -0.29 0.02 -0.07 -0.04 0.93 0.56 3i1lB1 ILE 182 HD13 0.17 -0.00 -0.11 -0.04 0.88 0.90 3i1lB1 PHE 183 H -0.14 0.65 0.27 -0.55 8.34 8.56 3i1lB1 PHE 183 HA 0.09 0.09 0.72 -0.75 4.62 4.77 3i1lB1 PHE 183 HB2 -0.10 0.04 0.15 -0.04 3.15 3.20 3i1lB1 PHE 183 HB3 -0.01 0.03 0.11 -0.04 3.06 3.15 3i1lB1 PHE 183 HD2 -0.01 0.10 -0.17 -0.04 7.28 7.16 3i1lB1 PHE 183 HE2 -0.18 -0.02 -0.29 -0.04 7.38 6.84 3i1lB1 PHE 183 HZ -0.53 -0.02 -0.20 -0.04 7.32 6.53 3i1lB1 ASP 184 H 0.18 0.47 0.21 -0.55 8.40 8.71 3i1lB1 ASP 184 HA 0.04 0.01 0.30 -0.75 4.63 4.22 3i1lB1 ASP 184 HB2 0.08 -0.01 0.14 -0.04 2.71 2.89 3i1lB1 ASP 184 HB3 0.05 -0.03 -0.01 -0.04 2.70 2.66 3i1lB1 ALA 185 H 0.07 0.14 -0.04 -0.55 8.40 8.03 3i1lB1 ALA 185 HA 0.02 0.16 0.81 -0.75 4.34 4.57 3i1lB1 ALA 185 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.38 3i1lB1 VAL 186 H 0.02 0.06 0.09 -0.55 8.24 7.86 3i1lB1 VAL 186 HA -0.03 0.14 0.33 -0.75 4.13 3.82 3i1lB1 VAL 186 HB 0.04 -0.05 0.13 -0.04 2.12 2.19 3i1lB1 VAL 186 HG13 0.04 -0.03 -0.11 -0.04 0.97 0.83 3i1lB1 VAL 186 HG23 0.09 -0.01 0.02 -0.04 0.95 1.01 3i1lB1 THR 187 H -0.12 0.66 0.36 -0.55 8.28 8.63 3i1lB1 THR 187 HA -0.09 0.06 0.81 -0.75 4.39 4.42 3i1lB1 THR 187 HB -0.16 0.02 -0.18 -0.04 4.32 3.96 3i1lB1 THR 187 HG23 -0.70 0.02 -0.03 -0.04 1.22 0.47 3i1lB1 LYS 188 H -0.09 0.12 0.12 -0.55 8.42 8.02 3i1lB1 LYS 188 HA -0.12 0.16 0.80 -0.75 4.32 4.41 3i1lB1 LYS 188 HB2 -0.06 0.02 0.04 -0.04 1.87 1.83 3i1lB1 LYS 188 HB3 -0.04 0.02 0.07 -0.04 1.79 1.79 3i1lB1 LYS 188 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 3i1lB1 LYS 188 HG3 -0.06 -0.03 0.17 -0.04 1.46 1.49 3i1lB1 LYS 188 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 3i1lB1 LYS 188 HD3 -0.06 0.02 -0.20 -0.04 1.68 1.40 3i1lB1 LYS 188 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 3i1lB1 LYS 188 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3i1lB1 LEU 189 H -0.19 0.26 0.12 -0.55 8.37 8.01 3i1lB1 LEU 189 HA -0.16 0.07 0.64 -0.75 4.35 4.15 3i1lB1 LEU 189 HB2 -0.37 0.09 -0.28 -0.04 1.64 1.04 3i1lB1 LEU 189 HB3 -0.56 0.00 -0.12 -0.04 1.64 0.93 3i1lB1 LEU 189 HG -0.31 0.01 -0.10 -0.04 1.64 1.20 3i1lB1 LEU 189 HD13 -0.29 0.01 -0.34 -0.04 0.93 0.27 3i1lB1 LEU 189 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 3i1lB1 SER 190 H -0.11 0.24 0.13 -0.55 8.46 8.18 3i1lB1 SER 190 HA -0.12 0.40 1.03 -0.75 4.49 5.05 3i1lB1 SER 190 HB2 -0.08 -0.07 -0.17 -0.04 3.95 3.58 3i1lB1 SER 190 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.85 3i1lB1 THR 191 H -0.06 0.59 0.33 -0.55 8.28 8.59 3i1lB1 THR 191 HA -0.02 0.17 1.07 -0.75 4.39 4.85 3i1lB1 THR 191 HB -0.06 0.04 -0.07 -0.04 4.32 4.18 3i1lB1 THR 191 HG23 -0.11 0.01 -0.00 -0.04 1.22 1.08 3i1lB1 GLN 192 H -0.01 0.10 0.26 -0.55 8.47 8.28 3i1lB1 GLN 192 HA -0.08 0.42 0.96 -0.75 4.36 4.91 3i1lB1 GLN 192 HB2 -0.03 -0.08 0.21 -0.04 2.15 2.21 3i1lB1 GLN 192 HB3 -0.04 0.01 0.00 -0.04 2.02 1.95 3i1lB1 GLN 192 HG2 -0.11 0.16 -0.07 -0.04 2.40 2.35 3i1lB1 GLN 192 HG3 -0.06 -0.05 -0.08 -0.04 2.39 2.16 3i1lB1 GLN 192 HE21 -0.05 -0.03 -0.04 -0.04 6.97 6.81 3i1lB1 GLN 192 HE22 -0.05 0.00 -0.07 -0.04 7.69 7.53 3i1lB1 PHE 193 H -0.32 0.56 0.39 -0.55 8.34 8.41 3i1lB1 PHE 193 HA -0.03 0.23 0.85 -0.75 4.62 4.92 3i1lB1 PHE 193 HB2 -0.03 0.09 0.09 -0.04 3.15 3.26 3i1lB1 PHE 193 HB3 -0.03 0.00 -0.03 -0.04 3.06 2.96 3i1lB1 PHE 193 HD2 -0.08 0.03 -0.23 -0.04 7.28 6.96 3i1lB1 PHE 193 HE2 -0.40 0.02 -0.18 -0.04 7.38 6.78 3i1lB1 PHE 193 HZ -1.01 -0.03 -0.10 -0.04 7.32 6.13 3i1lB1 VAL 194 H 0.18 0.32 0.12 -0.55 8.24 8.32 3i1lB1 VAL 194 HA 0.00 0.23 1.10 -0.75 4.13 4.70 3i1lB1 VAL 194 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 3i1lB1 VAL 194 HG13 -0.00 -0.01 -0.22 -0.04 0.97 0.69 3i1lB1 VAL 194 HG23 -0.01 -0.00 -0.21 -0.04 0.95 0.69 3i1lB1 LEU 195 H 0.06 0.62 0.24 -0.55 8.37 8.74 3i1lB1 LEU 195 HA -0.19 0.20 0.90 -0.75 4.35 4.49 3i1lB1 LEU 195 HB2 -0.00 -0.03 0.16 -0.04 1.64 1.73 3i1lB1 LEU 195 HB3 -0.94 0.07 -0.08 -0.04 1.64 0.66 3i1lB1 LEU 195 HG 0.06 -0.07 -0.23 -0.04 1.64 1.37 3i1lB1 LEU 195 HD13 -0.24 0.02 -0.21 -0.04 0.93 0.47 3i1lB1 LEU 195 HD23 -0.22 0.02 -0.20 -0.04 0.89 0.45 3i1lB1 PRO 196 HA 0.04 -0.03 0.31 -0.51 4.44 4.25 3i1lB1 PRO 196 HB2 0.07 0.19 0.07 -0.04 2.28 2.58 3i1lB1 PRO 196 HB3 0.04 -0.03 0.10 -0.04 2.02 2.08 3i1lB1 PRO 196 HG2 0.14 0.05 -0.02 -0.04 2.03 2.16 3i1lB1 PRO 196 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 3i1lB1 PRO 196 HD2 -0.10 0.10 0.14 -0.04 3.68 3.77 3i1lB1 PRO 196 HD3 -0.01 0.23 0.02 -0.04 3.65 3.85 3i1lB1 ASN 197 H 0.05 0.04 0.18 -0.55 8.53 8.25 3i1lB1 ASN 197 HA 0.11 0.42 0.77 -0.75 4.76 5.30 3i1lB1 ASN 197 HB2 0.03 0.02 0.13 -0.04 2.88 3.02 3i1lB1 ASN 197 HB3 0.04 0.03 0.06 -0.04 2.79 2.89 3i1lB1 ASN 197 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 3i1lB1 ASN 197 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 3i1lB1 SER 198 H 0.05 0.13 -0.01 -0.55 8.46 8.09 3i1lB1 SER 198 HA 0.02 0.13 0.57 -0.75 4.49 4.46 3i1lB1 SER 198 HB2 0.02 0.05 -0.14 -0.04 3.95 3.83 3i1lB1 SER 198 HB3 0.02 0.00 -0.21 -0.04 3.93 3.71 3i1lB1 SER 199 H 0.02 0.64 -0.07 -0.55 8.46 8.50 3i1lB1 SER 199 HA 0.03 0.02 0.49 -0.75 4.49 4.28 3i1lB1 SER 199 HB2 0.05 0.10 -0.14 -0.04 3.95 3.93 3i1lB1 SER 199 HB3 0.03 0.04 -0.07 -0.04 3.93 3.89 3i1lB1 ASP 200 H 0.02 0.13 0.00 -0.55 8.40 8.00 3i1lB1 ASP 200 HA 0.01 -0.02 0.33 -0.75 4.63 4.20 3i1lB1 ASP 200 HB2 0.01 0.00 -0.09 -0.04 2.71 2.60 3i1lB1 ASP 200 HB3 0.01 0.07 0.22 -0.04 2.70 2.96 3i1lB1 GLY 201 H 0.01 0.05 -0.18 -0.55 8.43 7.77 3i1lB1 GLY 201 HA2 0.01 -0.02 0.29 -0.51 4.01 3.77 3i1lB1 GLY 201 HA3 0.01 0.19 0.53 -0.51 4.01 4.23 3i1lB1 VAL 202 H 0.02 0.56 -0.49 -0.55 8.24 7.78 3i1lB1 VAL 202 HA 0.01 0.04 0.48 -0.75 4.13 3.90 3i1lB1 VAL 202 HB 0.02 0.09 -0.02 -0.04 2.12 2.17 3i1lB1 VAL 202 HG13 0.02 0.01 -0.35 -0.04 0.97 0.61 3i1lB1 VAL 202 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 3i1lB1 SER 203 H 0.01 0.12 0.16 -0.55 8.46 8.20 3i1lB1 SER 203 HA 0.01 0.09 0.70 -0.75 4.49 4.53 3i1lB1 SER 203 HB2 0.00 -0.08 0.18 -0.04 3.95 4.01 3i1lB1 SER 203 HB3 0.00 0.07 0.00 -0.04 3.93 3.97 3i1lB1 CYS 204 H -0.00 0.47 -0.17 -0.55 8.50 8.25 3i1lB1 CYS 204 HA -0.14 0.23 0.73 -0.75 4.58 4.65 3i1lB1 CYS 204 HB2 -0.00 0.15 0.05 -0.04 2.97 3.13 3i1lB1 CYS 204 HB3 -0.72 0.02 -0.05 -0.04 2.97 2.17 3i1lB1 THR 205 H -0.05 0.36 0.12 -0.55 8.28 8.17 3i1lB1 THR 205 HA -0.00 0.07 0.68 -0.75 4.39 4.39 3i1lB1 THR 205 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 3i1lB1 THR 205 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 3i1lB1 LYS 206 H -0.12 0.52 0.07 -0.55 8.42 8.34 3i1lB1 LYS 206 HA 0.02 0.16 0.31 -0.75 4.32 4.05 3i1lB1 LYS 206 HB2 0.00 -0.05 -0.05 -0.04 1.87 1.73 3i1lB1 LYS 206 HB3 -0.00 0.06 -0.10 -0.04 1.79 1.71 3i1lB1 LYS 206 HG2 -0.04 -0.01 -0.13 -0.04 1.46 1.24 3i1lB1 LYS 206 HG3 -0.02 -0.03 -0.25 -0.04 1.46 1.12 3i1lB1 LYS 206 HD2 -0.01 -0.03 -0.14 -0.04 1.69 1.46 3i1lB1 LYS 206 HD3 -0.01 -0.03 -0.27 -0.04 1.68 1.33 3i1lB1 LYS 206 HE2 -0.01 0.06 -0.35 -0.04 2.99 2.64 3i1lB1 LYS 206 HE3 -0.02 -0.02 -0.18 -0.04 2.99 2.74 3i1lB1 HIS 207 H 0.11 0.76 0.26 -0.55 8.41 8.99 3i1lB1 HIS 207 HA 0.03 0.38 1.00 -0.75 4.63 5.29 3i1lB1 HIS 207 HB2 -0.03 -0.02 -0.05 -0.04 3.26 3.12 3i1lB1 HIS 207 HB3 -0.00 -0.05 -0.19 -0.04 3.20 2.92 3i1lB1 HIS 207 HD2 0.02 0.05 -0.53 -0.04 6.97 6.47 3i1lB1 HIS 207 HE1 0.02 -0.04 -0.16 -0.04 7.75 7.52 3i1lB1 LEU 208 H 0.13 0.54 0.24 -0.55 8.37 8.73 3i1lB1 LEU 208 HA 0.07 0.35 0.91 -0.75 4.35 4.92 3i1lB1 LEU 208 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 3i1lB1 LEU 208 HB3 0.20 -0.10 0.21 -0.04 1.64 1.90 3i1lB1 LEU 208 HG 0.24 -0.06 -0.15 -0.04 1.64 1.62 3i1lB1 LEU 208 HD13 0.12 0.02 -0.25 -0.04 0.93 0.78 3i1lB1 LEU 208 HD23 -0.34 0.01 -0.18 -0.04 0.89 0.33 3i1lB1 VAL 209 H 0.08 0.69 0.23 -0.55 8.24 8.70 3i1lB1 VAL 209 HA 0.03 0.24 0.96 -0.75 4.13 4.60 3i1lB1 VAL 209 HB 0.04 -0.07 -0.05 -0.04 2.12 2.00 3i1lB1 VAL 209 HG13 -0.07 0.05 -0.13 -0.04 0.97 0.77 3i1lB1 VAL 209 HG23 -0.04 0.02 -0.35 -0.04 0.95 0.55 3i1lB1 PRO 210 HA -0.15 0.16 0.65 -0.51 4.44 4.60 3i1lB1 PRO 210 HB2 -0.05 -0.01 -0.11 -0.04 2.28 2.07 3i1lB1 PRO 210 HB3 -0.05 -0.01 -0.03 -0.04 2.02 1.90 3i1lB1 PRO 210 HG2 -0.11 -0.08 -0.01 -0.04 2.03 1.79 3i1lB1 PRO 210 HG3 -0.21 0.18 -0.16 -0.04 2.03 1.80 3i1lB1 PRO 210 HD2 -0.07 0.14 0.29 -0.04 3.68 4.00 3i1lB1 PRO 210 HD3 -0.02 0.16 0.13 -0.04 3.65 3.88 3i1lB1 PHE 211 H -0.10 0.76 0.29 -0.55 8.34 8.74 3i1lB1 PHE 211 HA -0.12 0.14 0.66 -0.75 4.62 4.54 3i1lB1 PHE 211 HB2 -0.22 0.06 -0.09 -0.04 3.15 2.86 3i1lB1 PHE 211 HB3 -0.16 -0.07 0.10 -0.04 3.06 2.89 3i1lB1 PHE 211 HD2 -0.71 -0.04 -0.22 -0.04 7.28 6.28 3i1lB1 PHE 211 HE2 -0.10 -0.07 -0.22 -0.04 7.38 6.95 3i1lB1 PHE 211 HZ 0.20 0.07 -0.06 -0.04 7.32 7.49 3i1lB1 CYS 212 H -0.41 0.23 0.02 -0.55 8.50 7.79 3i1lB1 CYS 212 HA -0.39 0.28 1.18 -0.75 4.58 4.90 3i1lB1 CYS 212 HB2 -0.27 0.05 -0.08 -0.04 2.97 2.63 3i1lB1 CYS 212 HB3 -0.85 -0.04 -0.11 -0.04 2.97 1.93 3i1lB1 TYR 213 H -0.95 0.65 0.36 -0.55 8.29 7.81 3i1lB1 TYR 213 HA -0.05 0.13 0.61 -0.75 4.56 4.50 3i1lB1 TYR 213 HB2 -0.39 -0.01 -0.09 -0.04 3.06 2.52 3i1lB1 TYR 213 HB3 -0.10 0.10 -0.26 -0.04 2.98 2.68 3i1lB1 TYR 213 HD2 -0.69 -0.01 -0.42 -0.04 7.15 6.00 3i1lB1 TYR 213 HE2 -0.28 -0.02 -0.12 -0.04 6.85 6.39 3i1lB1 ILE 214 H -0.75 0.21 0.06 -0.55 8.25 7.22 3i1lB1 ILE 214 HA -0.47 0.33 1.04 -0.75 4.18 4.32 3i1lB1 ILE 214 HB -1.57 0.03 0.08 -0.04 1.89 0.38 3i1lB1 ILE 214 HG12 -0.28 -0.09 -0.20 -0.04 1.49 0.88 3i1lB1 ILE 214 HG13 -0.39 -0.09 -0.30 -0.04 1.21 0.38 3i1lB1 ILE 214 HG23 -0.47 0.03 -0.24 -0.04 0.93 0.20 3i1lB1 ILE 214 HD13 -0.59 0.02 -0.10 -0.04 0.88 0.16 3i1lB1 ASP 215 H -0.21 0.40 0.20 -0.55 8.40 8.24 3i1lB1 ASP 215 HA 0.21 0.19 0.62 -0.75 4.63 4.90 3i1lB1 ASP 215 HB2 0.23 -0.12 0.17 -0.04 2.71 2.95 3i1lB1 ASP 215 HB3 0.03 0.05 0.02 -0.04 2.70 2.77 3i1lB1 GLY 216 H 0.11 0.02 0.14 -0.55 8.43 8.15 3i1lB1 GLY 216 HA2 -0.02 -0.03 0.27 -0.51 4.01 3.72 3i1lB1 GLY 216 HA3 -0.08 0.15 0.31 -0.51 4.01 3.88 3i1lB1 GLY 217 H 0.05 -0.09 0.04 -0.55 8.43 7.88 3i1lB1 GLY 217 HA2 0.01 -0.33 0.12 -0.51 4.01 3.30 3i1lB1 GLY 217 HA3 0.02 0.20 -0.17 -0.51 4.01 3.55 3i1lB1 CYS 218 H 0.05 0.25 -0.28 -0.55 8.50 7.97 3i1lB1 CYS 218 HA 0.12 0.12 0.32 -0.75 4.58 4.39 3i1lB1 CYS 218 HB2 0.11 0.03 -0.59 -0.04 2.97 2.49 3i1lB1 CYS 218 HB3 0.06 0.01 -0.17 -0.04 2.97 2.82 3i1lB1 PHE 219 H 0.35 0.78 0.21 -0.55 8.34 9.12 3i1lB1 PHE 219 HA -0.06 0.10 0.67 -0.75 4.62 4.58 3i1lB1 PHE 219 HB2 -0.14 0.04 0.01 -0.04 3.15 3.02 3i1lB1 PHE 219 HB3 0.25 -0.02 0.11 -0.04 3.06 3.36 3i1lB1 PHE 219 HD2 -0.25 0.01 -0.20 -0.04 7.28 6.80 3i1lB1 PHE 219 HE2 -0.36 -0.05 -0.07 -0.04 7.38 6.85 3i1lB1 PHE 219 HZ 0.19 0.01 -0.04 -0.04 7.32 7.44 3i1lB1 GLU 220 H -0.18 0.17 0.12 -0.55 8.60 8.16 3i1lB1 GLU 220 HA 0.09 0.30 0.62 -0.75 4.29 4.55 3i1lB1 GLU 220 HB2 -0.00 0.01 -0.01 -0.04 2.09 2.06 3i1lB1 GLU 220 HB3 -0.06 -0.02 0.04 -0.04 1.99 1.91 3i1lB1 GLU 220 HG2 0.03 -0.13 -0.26 -0.04 2.34 1.93 3i1lB1 GLU 220 HG3 0.02 0.00 -0.49 -0.04 2.34 1.83 3i1lB1 MET 221 H 0.21 0.74 0.33 -0.55 8.47 9.20 3i1lB1 MET 221 HA 0.14 0.05 0.51 -0.75 4.52 4.47 3i1lB1 MET 221 HB2 0.35 0.04 0.08 -0.04 2.15 2.59 3i1lB1 MET 221 HB3 0.22 -0.00 -0.01 -0.04 2.03 2.19 3i1lB1 MET 221 HG2 0.42 0.00 0.04 -0.04 2.63 3.05 3i1lB1 MET 221 HG3 0.64 0.03 -0.48 -0.04 2.56 2.71 3i1lB1 MET 221 HE3 0.09 0.02 -0.06 -0.04 2.10 2.11 3i1lB1 SER 222 H 0.10 0.16 0.08 -0.55 8.46 8.26 3i1lB1 SER 222 HA 0.06 0.02 0.34 -0.75 4.49 4.15 3i1lB1 SER 222 HB2 0.10 0.07 -0.13 -0.04 3.95 3.95 3i1lB1 SER 222 HB3 0.07 0.03 0.26 -0.04 3.93 4.25 3i1lB1 GLY 223 H 0.05 0.05 -0.20 -0.55 8.43 7.78 3i1lB1 GLY 223 HA2 0.02 -0.02 0.21 -0.51 4.01 3.72 3i1lB1 GLY 223 HA3 0.03 0.07 0.23 -0.51 4.01 3.83 3i1lB1 VAL 224 H 0.05 0.28 -0.51 -0.55 8.24 7.51 3i1lB1 VAL 224 HA -0.05 0.13 0.88 -0.75 4.13 4.34 3i1lB1 VAL 224 HB 0.00 0.13 0.07 -0.04 2.12 2.28 3i1lB1 VAL 224 HG13 -0.36 -0.02 -0.14 -0.04 0.97 0.42 3i1lB1 VAL 224 HG23 0.03 0.06 -0.09 -0.04 0.95 0.91 3i1lB1 CYS 225 H -0.08 0.18 0.05 -0.55 8.50 8.10 3i1lB1 CYS 225 HA 0.04 0.13 0.53 -0.75 4.58 4.52 3i1lB1 CYS 225 HB2 0.00 -0.02 -0.02 -0.04 2.97 2.89 3i1lB1 CYS 225 HB3 0.01 0.02 0.06 -0.04 2.97 3.02 3i1lB1 HIS 226 H 0.29 0.68 0.08 -0.55 8.41 8.91 3i1lB1 HIS 226 HA 0.15 0.16 0.61 -0.75 4.63 4.79 3i1lB1 HIS 226 HB2 0.49 0.09 0.12 -0.04 3.26 3.92 3i1lB1 HIS 226 HB3 0.28 0.03 0.01 -0.04 3.20 3.48 3i1lB1 HIS 226 HD2 0.20 0.05 0.06 -0.04 6.97 7.24 3i1lB1 HIS 226 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.69 3i1lB1 PRO 227 HA -0.04 0.10 0.70 -0.51 4.44 4.70 3i1lB1 PRO 227 HB2 0.10 -0.02 0.06 -0.04 2.28 2.38 3i1lB1 PRO 227 HB3 -0.13 0.02 0.04 -0.04 2.02 1.90 3i1lB1 PRO 227 HG2 0.15 0.05 0.11 -0.04 2.03 2.29 3i1lB1 PRO 227 HG3 0.09 0.05 0.12 -0.04 2.03 2.24 3i1lB1 PRO 227 HD2 0.25 0.06 0.25 -0.04 3.68 4.20 3i1lB1 PRO 227 HD3 0.12 0.27 0.26 -0.04 3.65 4.26 3i1lB1 PHE 228 H -0.08 0.47 0.30 -0.55 8.34 8.48 3i1lB1 PHE 228 HA -0.03 0.08 0.82 -0.75 4.62 4.73 3i1lB1 PHE 228 HB2 -0.26 0.04 0.09 -0.04 3.15 2.98 3i1lB1 PHE 228 HB3 -0.17 -0.01 0.19 -0.04 3.06 3.04 3i1lB1 PHE 228 HD2 -0.91 -0.01 -0.17 -0.04 7.28 6.14 3i1lB1 PHE 228 HE2 -0.68 0.01 -0.03 -0.04 7.38 6.63 3i1lB1 PHE 228 HZ -0.18 0.04 -0.05 -0.04 7.32 7.08 3i1lB1 GLY 229 H -0.19 0.20 0.21 -0.55 8.43 8.10 3i1lB1 GLY 229 HA2 -0.24 0.09 0.47 -0.51 4.01 3.83 3i1lB1 GLY 229 HA3 0.03 0.03 0.49 -0.51 4.01 4.04 3i1lB1 TYR 230 H 0.01 0.47 0.41 -0.55 8.29 8.64 3i1lB1 TYR 230 HA 0.09 0.12 0.65 -0.75 4.56 4.66 3i1lB1 TYR 230 HB2 0.01 0.08 0.22 -0.04 3.06 3.33 3i1lB1 TYR 230 HB3 0.03 0.17 0.23 -0.04 2.98 3.37 3i1lB1 TYR 230 HD2 -0.02 0.08 -0.50 -0.04 7.15 6.66 3i1lB1 TYR 230 HE2 -0.60 0.05 -0.14 -0.04 6.85 6.12 3i1lB1 TYR 231 H -0.12 0.60 0.44 -0.55 8.29 8.67 3i1lB1 TYR 231 HA 0.31 0.12 0.88 -0.75 4.56 5.11 3i1lB1 TYR 231 HB2 -0.51 0.17 0.02 -0.04 3.06 2.70 3i1lB1 TYR 231 HB3 -0.10 -0.11 0.01 -0.04 2.98 2.74 3i1lB1 TYR 231 HD2 -0.02 0.03 -0.36 -0.04 7.15 6.76 3i1lB1 TYR 231 HE2 -0.55 -0.00 -0.17 -0.04 6.85 6.09 3i1lB1 TYR 232 H 0.19 0.65 0.42 -0.55 8.29 9.00 3i1lB1 TYR 232 HA 0.30 0.31 1.03 -0.75 4.56 5.44 3i1lB1 TYR 232 HB2 0.34 -0.07 0.12 -0.04 3.06 3.41 3i1lB1 TYR 232 HB3 0.40 0.01 -0.01 -0.04 2.98 3.34 3i1lB1 TYR 232 HD2 0.32 0.04 -0.06 -0.04 7.15 7.40 3i1lB1 TYR 232 HE2 0.03 0.07 -0.20 -0.04 6.85 6.71 3i1lB1 GLU 233 H 0.33 0.56 0.35 -0.55 8.60 9.29 3i1lB1 GLU 233 HA 0.37 0.26 0.72 -0.75 4.29 4.89 3i1lB1 GLU 233 HB2 0.28 0.06 0.10 -0.04 2.09 2.49 3i1lB1 GLU 233 HB3 0.47 0.01 -0.09 -0.04 1.99 2.34 3i1lB1 GLU 233 HG2 0.23 0.03 -0.16 -0.04 2.34 2.39 3i1lB1 GLU 233 HG3 0.16 -0.10 -0.03 -0.04 2.34 2.34 3i1lB1 SER 234 H 0.30 0.80 0.37 -0.55 8.46 9.39 3i1lB1 SER 234 HA 0.02 0.10 0.31 -0.75 4.49 4.17 3i1lB1 SER 234 HB2 -0.24 0.15 0.27 -0.04 3.95 4.08 3i1lB1 SER 234 HB3 -0.06 0.04 -0.02 -0.04 3.93 3.85 3i1lB1 PRO 235 HA 0.04 0.09 0.52 -0.51 4.44 4.58 3i1lB1 PRO 235 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 3i1lB1 PRO 235 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 3i1lB1 PRO 235 HG2 -0.03 0.05 0.11 -0.04 2.03 2.11 3i1lB1 PRO 235 HG3 -0.01 0.04 0.09 -0.04 2.03 2.10 3i1lB1 PRO 235 HD2 -0.08 0.14 0.24 -0.04 3.68 3.95 3i1lB1 PRO 235 HD3 -0.04 0.14 0.16 -0.04 3.65 3.87 3i1lB1 SER 236 H 0.06 0.11 -0.20 -0.55 8.46 7.88 3i1lB1 SER 236 HA 0.09 0.21 0.76 -0.75 4.49 4.80 3i1lB1 SER 236 HB2 0.09 0.02 0.17 -0.04 3.95 4.19 3i1lB1 SER 236 HB3 0.05 -0.03 0.00 -0.04 3.93 3.91 3i1lB1 PHE 237 H 0.22 0.48 -0.40 -0.55 8.34 8.08 3i1lB1 PHE 237 HA 0.14 0.11 0.65 -0.75 4.62 4.77 3i1lB1 PHE 237 HB2 0.21 0.08 -0.40 -0.04 3.15 3.00 3i1lB1 PHE 237 HB3 0.29 -0.10 -0.19 -0.04 3.06 3.03 3i1lB1 PHE 237 HD2 0.20 -0.01 -0.21 -0.04 7.28 7.22 3i1lB1 PHE 237 HE2 0.14 0.02 -0.11 -0.04 7.38 7.40 3i1lB1 PHE 237 HZ 0.03 -0.03 -0.14 -0.04 7.32 7.13 3i1lB1 TYR 238 H -0.45 0.29 0.15 -0.55 8.29 7.73 3i1lB1 TYR 238 HA -0.02 0.30 0.66 -0.75 4.56 4.74 3i1lB1 TYR 238 HB2 -0.08 0.06 -0.02 -0.04 3.06 2.98 3i1lB1 TYR 238 HB3 -0.17 -0.04 0.06 -0.04 2.98 2.78 3i1lB1 TYR 238 HD2 -0.15 0.01 -0.11 -0.04 7.15 6.85 3i1lB1 TYR 238 HE2 -0.70 -0.03 -0.09 -0.04 6.85 5.99 3i1lB1 HIS 239 H -0.49 0.58 0.20 -0.55 8.41 8.16 3i1lB1 HIS 239 HA -0.38 0.06 0.37 -0.75 4.63 3.92 3i1lB1 HIS 239 HB2 -0.41 0.10 0.04 -0.04 3.26 2.95 3i1lB1 HIS 239 HB3 -0.30 -0.05 0.09 -0.04 3.20 2.90 3i1lB1 HIS 239 HD2 -2.18 -0.05 -0.25 -0.04 6.97 4.44 3i1lB1 HIS 239 HE1 -0.11 -0.02 -0.01 -0.04 7.75 7.57 3i1lB1 GLY 240 H -0.63 0.21 0.16 -0.55 8.43 7.64 3i1lB1 GLY 240 HA2 -0.12 0.21 1.08 -0.51 4.01 4.67 3i1lB1 GLY 240 HA3 -0.08 0.02 0.33 -0.51 4.01 3.78 3i1lB1 PHE 241 H 0.35 0.66 0.39 -0.55 8.34 9.19 3i1lB1 PHE 241 HA -0.19 0.10 0.56 -0.75 4.62 4.34 3i1lB1 PHE 241 HB2 -0.51 0.08 -0.05 -0.04 3.15 2.63 3i1lB1 PHE 241 HB3 -0.11 -0.01 0.00 -0.04 3.06 2.89 3i1lB1 PHE 241 HD2 -0.34 0.01 -0.11 -0.04 7.28 6.80 3i1lB1 PHE 241 HE2 -0.10 0.08 -0.12 -0.04 7.38 7.19 3i1lB1 PHE 241 HZ -0.05 -0.17 -0.08 -0.04 7.32 6.98 3i1lB1 TYR 242 H -0.90 0.25 0.14 -0.55 8.29 7.23 3i1lB1 TYR 242 HA -0.55 0.28 0.69 -0.75 4.56 4.23 3i1lB1 TYR 242 HB2 -0.60 0.07 -0.12 -0.04 3.06 2.37 3i1lB1 TYR 242 HB3 -0.47 -0.04 -0.02 -0.04 2.98 2.41 3i1lB1 TYR 242 HD2 -1.04 -0.04 -0.24 -0.04 7.15 5.78 3i1lB1 TYR 242 HE2 -0.26 -0.01 -0.14 -0.04 6.85 6.40 3i1lB1 THR 243 H -0.79 0.70 0.25 -0.55 8.28 7.88 3i1lB1 THR 243 HA -0.26 0.09 0.59 -0.75 4.39 4.05 3i1lB1 THR 243 HB -0.29 0.08 0.00 -0.04 4.32 4.07 3i1lB1 THR 243 HG23 0.03 0.03 -0.03 -0.04 1.22 1.20 3i1lB1 ASN 244 H -0.08 0.16 0.03 -0.55 8.53 8.09 3i1lB1 ASN 244 HA -0.09 0.17 0.58 -0.75 4.76 4.67 3i1lB1 ASN 244 HB2 -0.13 0.02 -0.09 -0.04 2.88 2.64 3i1lB1 ASN 244 HB3 0.10 -0.00 0.07 -0.04 2.79 2.92 3i1lB1 ASN 244 HD21 0.06 0.02 0.06 -0.04 7.03 7.13 3i1lB1 ASN 244 HD22 0.09 -0.02 0.05 -0.04 7.74 7.81 3i1lB1 GLY 245 H -0.03 -0.03 -0.05 -0.55 8.43 7.78 3i1lB1 GLY 245 HA2 -0.00 0.17 0.51 -0.51 4.01 4.18 3i1lB1 GLY 245 HA3 -0.01 0.01 0.39 -0.51 4.01 3.90 3i1lB1 THR 246 H -0.00 0.12 0.14 -0.55 8.28 7.98 3i1lB1 THR 246 HA 0.00 0.16 0.81 -0.75 4.39 4.62 3i1lB1 THR 246 HB -0.01 -0.00 -0.10 -0.04 4.32 4.17 3i1lB1 THR 246 HG23 -0.00 0.05 0.04 -0.04 1.22 1.26 3i1lB1 ALA 247 H 0.01 0.13 0.09 -0.55 8.40 8.09 3i1lB1 ALA 247 HA -0.10 0.32 0.68 -0.75 4.34 4.49 3i1lB1 ALA 247 HB3 -0.02 0.08 0.12 -0.04 1.41 1.55 3i1lB1 GLY 248 H -0.08 -0.02 -0.08 -0.55 8.43 7.71 3i1lB1 GLY 248 HA2 -0.11 -0.05 0.29 -0.51 4.01 3.63 3i1lB1 GLY 248 HA3 -0.21 0.42 0.38 -0.51 4.01 4.09 3i1lB1 LEU 249 H -0.11 0.11 0.11 -0.55 8.37 7.94 3i1lB1 LEU 249 HA -0.12 0.12 0.81 -0.75 4.35 4.39 3i1lB1 LEU 249 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.65 3i1lB1 LEU 249 HB3 -0.03 -0.01 0.07 -0.04 1.64 1.63 3i1lB1 LEU 249 HG 0.02 0.01 -0.04 -0.04 1.64 1.58 3i1lB1 LEU 249 HD13 -0.01 0.01 0.02 -0.04 0.93 0.92 3i1lB1 LEU 249 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 3i1lB1 HIS 250 H -0.01 0.13 0.11 -0.55 8.41 8.09 3i1lB1 HIS 250 HA -0.03 0.34 0.40 -0.75 4.63 4.59 3i1lB1 HIS 250 HB2 0.11 -0.16 0.13 -0.04 3.26 3.30 3i1lB1 HIS 250 HB3 -0.09 0.00 -0.07 -0.04 3.20 3.00 3i1lB1 HIS 250 HD2 -0.05 -0.09 0.05 -0.04 6.97 6.83 3i1lB1 HIS 250 HE1 0.00 0.22 -0.50 -0.04 7.75 7.44 3i1lB1 SER 251 H 0.01 0.26 0.08 -0.55 8.46 8.27 3i1lB1 SER 251 HA 0.10 -0.04 0.93 -0.75 4.49 4.73 3i1lB1 SER 251 HB2 -0.05 -0.01 0.04 -0.04 3.95 3.89 3i1lB1 SER 251 HB3 -0.08 0.08 -0.13 -0.04 3.93 3.76 3i1lB1 TYR 252 H 0.21 -0.07 0.11 -0.55 8.29 7.99 3i1lB1 TYR 252 HA -0.22 0.30 0.78 -0.75 4.56 4.66 3i1lB1 TYR 252 HB2 0.25 -0.08 0.04 -0.04 3.06 3.24 3i1lB1 TYR 252 HB3 0.18 -0.12 0.13 -0.04 2.98 3.14 3i1lB1 TYR 252 HD2 -0.13 -0.05 -0.27 -0.04 7.15 6.66 3i1lB1 TYR 252 HE2 -0.05 0.05 -0.18 -0.04 6.85 6.62 3i1lB1 ILE 253 H -0.90 0.77 0.37 -0.55 8.25 7.94 3i1lB1 ILE 253 HA -0.50 0.12 0.89 -0.75 4.18 3.93 3i1lB1 ILE 253 HB -1.17 0.03 0.04 -0.04 1.89 0.74 3i1lB1 ILE 253 HG12 -0.28 0.05 -0.19 -0.04 1.49 1.03 3i1lB1 ILE 253 HG13 -0.33 -0.11 -0.72 -0.04 1.21 0.00 3i1lB1 ILE 253 HG23 -0.38 0.00 -0.19 -0.04 0.93 0.32 3i1lB1 ILE 253 HD13 -0.15 -0.01 -0.07 -0.04 0.88 0.61 3i1lB1 CYS 254 H -0.37 0.15 0.15 -0.55 8.50 7.88 3i1lB1 CYS 254 HA -0.40 0.26 1.07 -0.75 4.58 4.75 3i1lB1 CYS 254 HB2 -0.11 -0.07 0.06 -0.04 2.97 2.80 3i1lB1 CYS 254 HB3 -0.60 0.11 -0.13 -0.04 2.97 2.32 3i1lB1 ASP 255 H -0.06 0.85 0.34 -0.55 8.40 8.98 3i1lB1 ASP 255 HA -0.03 0.11 0.78 -0.75 4.63 4.74 3i1lB1 ASP 255 HB2 0.05 0.01 0.08 -0.04 2.71 2.82 3i1lB1 ASP 255 HB3 -0.03 0.02 -0.01 -0.04 2.70 2.64 3i1lB1 TYR 256 H 0.12 0.20 0.03 -0.55 8.29 8.09 3i1lB1 TYR 256 HA 0.05 0.20 0.96 -0.75 4.56 5.01 3i1lB1 TYR 256 HB2 -0.03 0.06 0.04 -0.04 3.06 3.10 3i1lB1 TYR 256 HB3 0.01 0.03 -0.09 -0.04 2.98 2.89 3i1lB1 TYR 256 HD2 0.12 0.03 -0.29 -0.04 7.15 6.97 3i1lB1 TYR 256 HE2 0.12 0.04 -0.10 -0.04 6.85 6.87 3i1lB1 LEU 257 H 0.06 0.73 0.21 -0.55 8.37 8.81 3i1lB1 LEU 257 HA 0.01 0.09 0.63 -0.75 4.35 4.33 3i1lB1 LEU 257 HB2 0.08 0.03 -0.04 -0.04 1.64 1.67 3i1lB1 LEU 257 HB3 0.12 0.04 -0.09 -0.04 1.64 1.67 3i1lB1 LEU 257 HG -0.08 0.05 -0.15 -0.04 1.64 1.42 3i1lB1 LEU 257 HD13 0.07 -0.00 -0.15 -0.04 0.93 0.81 3i1lB1 LEU 257 HD23 -0.63 -0.01 -0.22 -0.04 0.89 -0.01 3i1lB1 GLU 258 H 0.06 0.14 0.17 -0.55 8.60 8.42 3i1lB1 GLU 258 HA 0.03 0.35 0.96 -0.75 4.29 4.87 3i1lB1 GLU 258 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 3i1lB1 GLU 258 HB3 0.04 -0.05 0.15 -0.04 1.99 2.09 3i1lB1 GLU 258 HG2 0.03 -0.01 -0.32 -0.04 2.34 1.99 3i1lB1 GLU 258 HG3 0.01 0.03 -0.09 -0.04 2.34 2.25 3i1lB1 MET 259 H 0.02 0.73 0.25 -0.55 8.47 8.93 3i1lB1 MET 259 HA -0.20 0.10 0.90 -0.75 4.52 4.57 3i1lB1 MET 259 HB2 -0.15 0.01 -0.06 -0.04 2.15 1.91 3i1lB1 MET 259 HB3 -0.45 0.09 -0.10 -0.04 2.03 1.53 3i1lB1 MET 259 HG2 -0.86 0.01 -0.20 -0.04 2.63 1.55 3i1lB1 MET 259 HG3 -0.12 -0.10 -0.61 -0.04 2.56 1.70 3i1lB1 MET 259 HE3 -1.10 -0.01 -0.18 -0.04 2.10 0.77 3i1lB1 LYS 260 H -0.00 0.07 0.07 -0.55 8.42 8.00 3i1lB1 LYS 260 HA 0.08 0.20 0.52 -0.75 4.32 4.37 3i1lB1 LYS 260 HB2 0.07 -0.10 0.05 -0.04 1.87 1.85 3i1lB1 LYS 260 HB3 0.06 0.16 0.05 -0.04 1.79 2.01 3i1lB1 LYS 260 HG2 0.04 0.14 0.09 -0.04 1.46 1.69 3i1lB1 LYS 260 HG3 0.05 -0.07 0.02 -0.04 1.46 1.42 3i1lB1 LYS 260 HD2 0.06 -0.04 0.02 -0.04 1.69 1.68 3i1lB1 LYS 260 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 3i1lB1 LYS 260 HE2 0.06 -0.01 0.02 -0.04 2.99 3.02 3i1lB1 LYS 260 HE3 0.05 -0.05 0.02 -0.04 2.99 2.96 3i1lB1 PRO 261 HA 0.18 0.16 0.49 -0.51 4.44 4.76 3i1lB1 PRO 261 HB2 0.07 -0.14 -0.08 -0.04 2.28 2.09 3i1lB1 PRO 261 HB3 0.18 0.23 -0.03 -0.04 2.02 2.36 3i1lB1 PRO 261 HG2 0.05 -0.11 0.10 -0.04 2.03 2.03 3i1lB1 PRO 261 HG3 0.05 0.10 0.17 -0.04 2.03 2.31 3i1lB1 PRO 261 HD2 0.06 0.05 0.21 -0.04 3.68 3.96 3i1lB1 PRO 261 HD3 0.09 0.19 -0.17 -0.04 3.65 3.71 3i1lB1 GLY 262 H 0.04 0.54 0.31 -0.55 8.43 8.77 3i1lB1 GLY 262 HA2 -0.10 -0.04 0.27 -0.51 4.01 3.63 3i1lB1 GLY 262 HA3 -0.24 0.11 0.55 -0.51 4.01 3.92 3i1lB1 VAL 263 H -0.34 0.16 0.16 -0.55 8.24 7.68 3i1lB1 VAL 263 HA -0.19 0.24 0.99 -0.75 4.13 4.41 3i1lB1 VAL 263 HB -0.18 -0.05 0.16 -0.04 2.12 2.01 3i1lB1 VAL 263 HG13 -0.13 0.01 -0.12 -0.04 0.97 0.68 3i1lB1 VAL 263 HG23 -0.09 -0.01 -0.09 -0.04 0.95 0.72 3i1lB1 TYR 264 H -0.37 0.73 0.39 -0.55 8.29 8.48 3i1lB1 TYR 264 HA -0.27 0.23 1.12 -0.75 4.56 4.89 3i1lB1 TYR 264 HB2 -1.96 -0.02 -0.02 -0.04 3.06 1.02 3i1lB1 TYR 264 HB3 -0.63 0.03 0.03 -0.04 2.98 2.37 3i1lB1 TYR 264 HD2 -0.19 0.02 -0.30 -0.04 7.15 6.64 3i1lB1 TYR 264 HE2 -0.26 0.04 -0.23 -0.04 6.85 6.37 3i1lB1 ASN 265 H -0.00 0.76 0.41 -0.55 8.53 9.15 3i1lB1 ASN 265 HA -0.07 0.31 1.05 -0.75 4.76 5.30 3i1lB1 ASN 265 HB2 0.03 -0.00 0.05 -0.04 2.88 2.92 3i1lB1 ASN 265 HB3 0.01 -0.02 -0.13 -0.04 2.79 2.60 3i1lB1 ASN 265 HD21 -0.02 -0.02 -0.12 -0.04 7.03 6.83 3i1lB1 ASN 265 HD22 0.00 -0.02 -0.11 -0.04 7.74 7.56 3i1lB1 ALA 266 H 0.09 0.83 0.40 -0.55 8.40 9.17 3i1lB1 ALA 266 HA 0.29 0.27 1.15 -0.75 4.34 5.29 3i1lB1 ALA 266 HB3 0.21 0.02 0.22 -0.04 1.41 1.82 3i1lB1 THR 267 H -0.18 0.63 0.36 -0.55 8.28 8.53 3i1lB1 THR 267 HA -0.21 0.29 1.26 -0.75 4.39 4.97 3i1lB1 THR 267 HB -1.40 -0.05 0.01 -0.04 4.32 2.85 3i1lB1 THR 267 HG23 -0.23 0.05 -0.03 -0.04 1.22 0.97 3i1lB1 THR 268 H -0.19 0.42 0.39 -0.55 8.28 8.35 3i1lB1 THR 268 HA 0.03 0.20 1.12 -0.75 4.39 4.99 3i1lB1 THR 268 HB 0.10 0.05 0.09 -0.04 4.32 4.52 3i1lB1 THR 268 HG23 -0.22 0.08 0.10 -0.04 1.22 1.15 3i1lB1 PHE 269 H 0.30 0.46 0.35 -0.55 8.34 8.89 3i1lB1 PHE 269 HA 0.14 0.16 0.85 -0.75 4.62 5.01 3i1lB1 PHE 269 HB2 0.25 0.06 0.08 -0.04 3.15 3.49 3i1lB1 PHE 269 HB3 0.33 -0.03 0.08 -0.04 3.06 3.39 3i1lB1 PHE 269 HD2 0.18 -0.02 -0.32 -0.04 7.28 7.08 3i1lB1 PHE 269 HE2 0.15 0.03 -0.13 -0.04 7.38 7.39 3i1lB1 PHE 269 HZ 0.02 -0.02 -0.15 -0.04 7.32 7.13 3i1lB1 GLY 270 H 0.14 0.08 0.01 -0.55 8.43 8.11 3i1lB1 GLY 270 HA2 0.03 0.15 0.35 -0.51 4.01 4.02 3i1lB1 GLY 270 HA3 0.12 0.09 0.61 -0.51 4.01 4.31 3i1lB1 LYS 271 H 0.09 0.11 0.23 -0.55 8.42 8.30 3i1lB1 LYS 271 HA -0.07 0.24 0.70 -0.75 4.32 4.44 3i1lB1 LYS 271 HB2 -0.24 -0.05 0.02 -0.04 1.87 1.56 3i1lB1 LYS 271 HB3 -0.61 0.05 0.10 -0.04 1.79 1.29 3i1lB1 LYS 271 HG2 -0.97 -0.02 -0.03 -0.04 1.46 0.40 3i1lB1 LYS 271 HG3 -0.82 -0.03 0.05 -0.04 1.46 0.61 3i1lB1 LYS 271 HD2 -0.27 0.09 -0.17 -0.04 1.69 1.30 3i1lB1 LYS 271 HD3 -0.70 -0.10 -0.07 -0.04 1.68 0.76 3i1lB1 LYS 271 HE2 -0.64 -0.08 -0.03 -0.04 2.99 2.20 3i1lB1 LYS 271 HE3 -0.29 0.05 -0.05 -0.04 2.99 2.67 3i1lB1 PHE 272 H 0.17 -0.01 0.28 -0.55 8.34 8.22 3i1lB1 PHE 272 HA -0.08 0.40 1.11 -0.75 4.62 5.30 3i1lB1 PHE 272 HB2 -0.37 -0.13 0.09 -0.04 3.15 2.69 3i1lB1 PHE 272 HB3 -0.29 0.04 0.07 -0.04 3.06 2.85 3i1lB1 PHE 272 HD2 -0.17 0.03 0.07 -0.04 7.28 7.16 3i1lB1 PHE 272 HE2 0.06 0.03 -0.17 -0.04 7.38 7.26 3i1lB1 PHE 272 HZ 0.36 0.07 -0.07 -0.04 7.32 7.64 3i1lB1 LEU 273 H -0.05 0.52 0.30 -0.55 8.37 8.59 3i1lB1 LEU 273 HA -0.18 0.01 0.43 -0.75 4.35 3.87 3i1lB1 LEU 273 HB2 0.21 0.07 -0.22 -0.04 1.64 1.65 3i1lB1 LEU 273 HB3 -0.16 -0.03 -0.11 -0.04 1.64 1.30 3i1lB1 LEU 273 HG -0.07 -0.01 -0.09 -0.04 1.64 1.43 3i1lB1 LEU 273 HD13 -0.05 0.03 -0.16 -0.04 0.93 0.71 3i1lB1 LEU 273 HD23 -0.12 -0.02 -0.34 -0.04 0.89 0.37 3i1lB1 ILE 274 H -0.75 0.16 0.12 -0.55 8.25 7.23 3i1lB1 ILE 274 HA -0.29 0.43 0.98 -0.75 4.18 4.55 3i1lB1 ILE 274 HB -0.37 0.01 -0.16 -0.04 1.89 1.33 3i1lB1 ILE 274 HG12 -1.20 -0.09 -0.05 -0.04 1.49 0.11 3i1lB1 ILE 274 HG13 -0.27 0.03 -0.26 -0.04 1.21 0.67 3i1lB1 ILE 274 HG23 -0.63 -0.02 -0.21 -0.04 0.93 0.02 3i1lB1 ILE 274 HD13 -0.83 0.08 -0.06 -0.04 0.88 0.04 3i1lB1 TYR 275 H -0.44 0.52 0.24 -0.55 8.29 8.06 3i1lB1 TYR 275 HA -0.26 0.12 0.53 -0.75 4.56 4.19 3i1lB1 TYR 275 HB2 -0.23 0.07 0.06 -0.04 3.06 2.92 3i1lB1 TYR 275 HB3 -0.08 0.01 -0.07 -0.04 2.98 2.80 3i1lB1 TYR 275 HD2 -0.10 0.10 -0.23 -0.04 7.15 6.89 3i1lB1 TYR 275 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.69 3i1lB1 PRO 276 HA -0.29 0.01 0.70 -0.51 4.44 4.35 3i1lB1 PRO 276 HB2 -0.31 0.07 -0.04 -0.04 2.28 1.97 3i1lB1 PRO 276 HB3 -0.27 0.11 0.08 -0.04 2.02 1.90 3i1lB1 PRO 276 HG2 -1.02 0.04 -0.05 -0.04 2.03 0.96 3i1lB1 PRO 276 HG3 -1.14 0.04 -0.04 -0.04 2.03 0.84 3i1lB1 PRO 276 HD2 -1.72 0.09 0.16 -0.04 3.68 2.16 3i1lB1 PRO 276 HD3 -1.12 0.12 0.09 -0.04 3.65 2.70 3i1lB1 THR 277 H -0.20 -0.01 0.31 -0.55 8.28 7.83 3i1lB1 THR 277 HA -0.05 0.25 0.87 -0.75 4.39 4.70 3i1lB1 THR 277 HB -0.05 -0.02 0.07 -0.04 4.32 4.27 3i1lB1 THR 277 HG23 -0.15 0.01 -0.11 -0.04 1.22 0.93 3i1lB1 LYS 278 H -0.16 0.05 0.30 -0.55 8.42 8.05 3i1lB1 LYS 278 HA -0.10 0.27 0.95 -0.75 4.32 4.68 3i1lB1 LYS 278 HB2 -0.19 0.03 0.10 -0.04 1.87 1.78 3i1lB1 LYS 278 HB3 -0.20 0.04 0.07 -0.04 1.79 1.65 3i1lB1 LYS 278 HG2 -0.11 -0.02 -0.06 -0.04 1.46 1.23 3i1lB1 LYS 278 HG3 -0.10 0.00 -0.27 -0.04 1.46 1.05 3i1lB1 LYS 278 HD2 -0.11 -0.12 -0.26 -0.04 1.69 1.16 3i1lB1 LYS 278 HD3 -0.17 0.24 -0.13 -0.04 1.68 1.59 3i1lB1 LYS 278 HE2 -0.05 0.16 -0.19 -0.04 2.99 2.86 3i1lB1 LYS 278 HE3 -0.08 -0.01 -0.09 -0.04 2.99 2.77 3i1lB1 SER 279 H -0.10 0.43 0.30 -0.55 8.46 8.54 3i1lB1 SER 279 HA -0.07 0.25 0.72 -0.75 4.49 4.63 3i1lB1 SER 279 HB2 0.09 0.05 -0.08 -0.04 3.95 3.97 3i1lB1 SER 279 HB3 -0.06 -0.03 -0.22 -0.04 3.93 3.58 3i1lB1 TYR 280 H 0.15 0.60 0.27 -0.55 8.29 8.76 3i1lB1 TYR 280 HA 0.04 0.19 0.93 -0.75 4.56 4.97 3i1lB1 TYR 280 HB2 0.01 -0.03 0.18 -0.04 3.06 3.18 3i1lB1 TYR 280 HB3 -0.01 0.03 -0.08 -0.04 2.98 2.88 3i1lB1 TYR 280 HD2 0.09 0.01 -0.20 -0.04 7.15 7.01 3i1lB1 TYR 280 HE2 0.15 0.00 -0.10 -0.04 6.85 6.86 3i1lB1 CYS 281 H 0.11 0.81 0.22 -0.55 8.50 9.09 3i1lB1 CYS 281 HA -0.22 0.13 0.63 -0.75 4.58 4.37 3i1lB1 CYS 281 HB2 0.06 -0.03 -0.05 -0.04 2.97 2.91 3i1lB1 CYS 281 HB3 0.05 0.12 0.13 -0.04 2.97 3.22 3i1lB1 MET 282 H -0.18 0.65 0.42 -0.55 8.47 8.82 3i1lB1 MET 282 HA 0.01 0.37 1.07 -0.75 4.52 5.20 3i1lB1 MET 282 HB2 -0.04 -0.03 -0.02 -0.04 2.15 2.02 3i1lB1 MET 282 HB3 -0.01 0.10 0.05 -0.04 2.03 2.13 3i1lB1 MET 282 HG2 0.02 0.00 -0.22 -0.04 2.63 2.40 3i1lB1 MET 282 HG3 0.02 0.02 -0.40 -0.04 2.56 2.15 3i1lB1 MET 282 HE3 -0.13 -0.03 -0.12 -0.04 2.10 1.78 3i1lB1 ASP 283 H 0.01 0.18 0.30 -0.55 8.40 8.34 3i1lB1 ASP 283 HA -0.02 -0.02 0.96 -0.75 4.63 4.80 3i1lB1 ASP 283 HB2 0.01 -0.06 0.25 -0.04 2.71 2.86 3i1lB1 ASP 283 HB3 0.00 0.20 0.19 -0.04 2.70 3.05 3i1lB1 THR 284 H 0.01 0.14 0.21 -0.55 8.28 8.09 3i1lB1 THR 284 HA 0.01 0.50 1.08 -0.75 4.39 5.23 3i1lB1 THR 284 HB 0.01 -0.12 0.09 -0.04 4.32 4.26 3i1lB1 THR 284 HG23 0.02 0.01 -0.17 -0.04 1.22 1.03 3i1lB1 MET 285 H 0.02 0.73 0.15 -0.55 8.47 8.83 3i1lB1 MET 285 HA 0.03 0.06 0.75 -0.75 4.52 4.61 3i1lB1 MET 285 HB2 0.06 -0.09 0.04 -0.04 2.15 2.11 3i1lB1 MET 285 HB3 0.04 -0.06 -0.09 -0.04 2.03 1.88 3i1lB1 MET 285 HG2 0.03 0.02 -0.47 -0.04 2.63 2.16 3i1lB1 MET 285 HG3 0.05 0.17 -0.15 -0.04 2.56 2.60 3i1lB1 MET 285 HE3 0.03 0.08 0.07 -0.04 2.10 2.23 3i1lB1 ASN 286 H 0.05 0.09 0.09 -0.55 8.53 8.21 3i1lB1 ASN 286 HA 0.05 0.10 0.24 -0.75 4.76 4.40 3i1lB1 ASN 286 HB2 0.05 -0.04 0.13 -0.04 2.88 2.98 3i1lB1 ASN 286 HB3 0.07 0.01 0.02 -0.04 2.79 2.85 3i1lB1 ASN 286 HD21 0.03 -0.01 0.02 -0.04 7.03 7.02 3i1lB1 ASN 286 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 3i1lB1 TYR 287 H 0.15 0.07 -0.33 -0.55 8.29 7.63 3i1lB1 TYR 287 HA 0.01 0.09 0.85 -0.75 4.56 4.76 3i1lB1 TYR 287 HB2 0.01 -0.09 -0.03 -0.04 3.06 2.90 3i1lB1 TYR 287 HB3 -0.00 -0.02 0.04 -0.04 2.98 2.96 3i1lB1 TYR 287 HD2 -0.01 -0.03 -0.07 -0.04 7.15 7.01 3i1lB1 TYR 287 HE2 -0.00 -0.05 0.01 -0.04 6.85 6.77 3i1lB1 THR 288 H -0.26 0.06 0.15 -0.55 8.28 7.68 3i1lB1 THR 288 HA -0.10 0.34 0.77 -0.75 4.39 4.64 3i1lB1 THR 288 HB -0.18 -0.11 0.15 -0.04 4.32 4.15 3i1lB1 THR 288 HG23 -0.05 0.02 -0.17 -0.04 1.22 0.97 3i1lB1 VAL 289 H -0.10 0.68 0.34 -0.55 8.24 8.61 3i1lB1 VAL 289 HA -0.29 0.10 0.91 -0.75 4.13 4.10 3i1lB1 VAL 289 HB -0.11 0.15 0.14 -0.04 2.12 2.26 3i1lB1 VAL 289 HG13 -0.68 -0.02 -0.17 -0.04 0.97 0.06 3i1lB1 VAL 289 HG23 -0.05 -0.04 -0.21 -0.04 0.95 0.61 3i1lB1 PRO 290 HA 0.05 0.12 0.33 -0.51 4.44 4.44 3i1lB1 PRO 290 HB2 0.07 -0.01 -0.32 -0.04 2.28 1.98 3i1lB1 PRO 290 HB3 0.04 0.23 -0.03 -0.04 2.02 2.22 3i1lB1 PRO 290 HG2 0.33 -0.02 -0.13 -0.04 2.03 2.17 3i1lB1 PRO 290 HG3 0.14 -0.04 -0.09 -0.04 2.03 2.00 3i1lB1 PRO 290 HD2 -0.19 0.01 0.11 -0.04 3.68 3.57 3i1lB1 PRO 290 HD3 -0.05 0.15 0.10 -0.04 3.65 3.80 3i1lB1 VAL 291 H 0.10 0.54 0.39 -0.55 8.24 8.72 3i1lB1 VAL 291 HA 0.16 0.15 0.73 -0.75 4.13 4.41 3i1lB1 VAL 291 HB 0.36 -0.07 0.10 -0.04 2.12 2.47 3i1lB1 VAL 291 HG13 0.25 0.02 -0.03 -0.04 0.97 1.17 3i1lB1 VAL 291 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 3i1lB1 GLN 292 H 0.21 0.59 0.37 -0.55 8.47 9.09 3i1lB1 GLN 292 HA 0.02 0.21 1.05 -0.75 4.36 4.88 3i1lB1 GLN 292 HB2 0.21 -0.02 0.24 -0.04 2.15 2.53 3i1lB1 GLN 292 HB3 0.36 -0.01 0.05 -0.04 2.02 2.38 3i1lB1 GLN 292 HG2 0.20 0.03 -0.12 -0.04 2.40 2.47 3i1lB1 GLN 292 HG3 0.21 0.05 -0.24 -0.04 2.39 2.36 3i1lB1 GLN 292 HE21 0.08 0.30 0.05 -0.04 6.97 7.36 3i1lB1 GLN 292 HE22 0.19 0.01 -0.03 -0.04 7.69 7.81 3i1lB1 ALA 293 H 0.02 0.60 0.22 -0.55 8.40 8.69 3i1lB1 ALA 293 HA 0.25 0.27 1.04 -0.75 4.34 5.15 3i1lB1 ALA 293 HB3 -0.12 -0.02 -0.06 -0.04 1.41 1.17 3i1lB1 VAL 294 H 0.32 0.66 0.35 -0.55 8.24 9.03 3i1lB1 VAL 294 HA 0.12 0.24 1.00 -0.75 4.13 4.74 3i1lB1 VAL 294 HB 0.10 -0.05 0.16 -0.04 2.12 2.29 3i1lB1 VAL 294 HG13 -0.16 0.04 -0.07 -0.04 0.97 0.74 3i1lB1 VAL 294 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 3i1lB1 GLN 295 H 0.06 0.59 0.17 -0.55 8.47 8.74 3i1lB1 GLN 295 HA 0.39 -0.09 0.33 -0.75 4.36 4.23 3i1lB1 GLN 295 HB2 0.12 0.03 0.15 -0.04 2.15 2.40 3i1lB1 GLN 295 HB3 0.12 0.04 0.12 -0.04 2.02 2.25 3i1lB1 GLN 295 HG2 0.17 -0.04 0.03 -0.04 2.40 2.52 3i1lB1 GLN 295 HG3 0.17 -0.02 -0.24 -0.04 2.39 2.26 3i1lB1 GLN 295 HE21 0.19 -0.10 0.03 -0.04 6.97 7.05 3i1lB1 GLN 295 HE22 0.25 0.05 0.01 -0.04 7.69 7.96 3i1lB1 SER 296 H 0.14 0.07 0.11 -0.55 8.46 8.24 3i1lB1 SER 296 HA 0.12 0.21 0.93 -0.75 4.49 5.00 3i1lB1 SER 296 HB2 -0.02 0.18 -0.09 -0.04 3.95 3.97 3i1lB1 SER 296 HB3 -0.05 0.01 0.06 -0.04 3.93 3.91 3i1lB1 ILE 297 H 0.03 0.27 0.12 -0.55 8.25 8.11 3i1lB1 ILE 297 HA -0.28 0.15 0.98 -0.75 4.18 4.28 3i1lB1 ILE 297 HB 0.04 0.03 0.14 -0.04 1.89 2.06 3i1lB1 ILE 297 HG12 0.16 -0.02 -0.11 -0.04 1.49 1.47 3i1lB1 ILE 297 HG13 0.17 0.03 -0.22 -0.04 1.21 1.15 3i1lB1 ILE 297 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 3i1lB1 ILE 297 HD13 0.13 0.02 -0.06 -0.04 0.88 0.93 3i1lB1 TRP 298 H -0.02 0.12 0.13 -0.55 7.97 7.65 3i1lB1 TRP 298 HA -0.33 0.11 0.78 -0.75 4.62 4.43 3i1lB1 TRP 298 HB2 -0.10 0.09 -0.08 -0.04 3.23 3.09 3i1lB1 TRP 298 HB3 -0.19 -0.02 0.06 -0.04 3.23 3.05 3i1lB1 TRP 298 HD1 -0.07 0.13 -0.17 -0.04 7.22 7.07 3i1lB1 TRP 298 HE1 0.01 0.02 -0.06 -0.04 10.20 10.13 3i1lB1 TRP 298 HE3 -0.35 -0.02 0.07 -0.04 7.59 7.24 3i1lB1 TRP 298 HZ2 -0.00 0.06 -0.15 -0.04 7.44 7.31 3i1lB1 TRP 298 HZ3 -0.30 0.01 -0.01 -0.04 7.13 6.79 3i1lB1 TRP 298 HH2 -0.03 -0.03 -0.06 -0.04 7.19 7.02 3i1lB1 SER 299 H 0.12 0.09 0.13 -0.55 8.46 8.25 3i1lB1 SER 299 HA 0.19 0.13 0.66 -0.75 4.49 4.71 3i1lB1 SER 299 HB2 0.09 -0.01 0.18 -0.04 3.95 4.17 3i1lB1 SER 299 HB3 0.13 0.30 0.16 -0.04 3.93 4.48 3i1lB1 GLU 300 H 0.08 0.20 0.19 -0.55 8.60 8.53 3i1lB1 GLU 300 HA 0.08 0.19 0.44 -0.75 4.29 4.24 3i1lB1 GLU 300 HB2 0.05 -0.01 0.14 -0.04 2.09 2.23 3i1lB1 GLU 300 HB3 0.05 0.04 0.15 -0.04 1.99 2.19 3i1lB1 GLU 300 HG2 0.07 0.04 0.06 -0.04 2.34 2.47 3i1lB1 GLU 300 HG3 0.08 -0.08 0.09 -0.04 2.34 2.39 3i1lB1 ASN 301 H 0.02 -0.06 -0.70 -0.55 8.53 7.24 3i1lB1 ASN 301 HA -0.01 0.13 0.51 -0.75 4.76 4.64 3i1lB1 ASN 301 HB2 -0.07 -0.05 -0.07 -0.04 2.88 2.65 3i1lB1 ASN 301 HB3 -0.06 0.03 0.06 -0.04 2.79 2.78 3i1lB1 ASN 301 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 3i1lB1 ASN 301 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 3i1lB1 ARG 302 H -0.01 0.48 -0.26 -0.55 8.46 8.12 3i1lB1 ARG 302 HA -0.05 0.18 0.78 -0.75 4.34 4.50 3i1lB1 ARG 302 HB2 -0.34 -0.04 -0.07 -0.04 1.90 1.41 3i1lB1 ARG 302 HB3 -0.67 -0.00 0.03 -0.04 1.80 1.12 3i1lB1 ARG 302 HG2 -0.62 0.11 -0.06 -0.04 1.67 1.06 3i1lB1 ARG 302 HG3 -0.43 -0.11 -0.43 -0.04 1.67 0.65 3i1lB1 ARG 302 HD2 -1.52 -0.10 -0.06 -0.04 3.22 1.49 3i1lB1 ARG 302 HD3 -2.69 0.04 -0.05 -0.04 3.22 0.48 3i1lB1 GLN 303 H 0.14 0.13 0.11 -0.55 8.47 8.31 3i1lB1 GLN 303 HA 0.12 0.13 0.61 -0.75 4.36 4.47 3i1lB1 GLN 303 HB2 0.15 -0.06 0.03 -0.04 2.15 2.23 3i1lB1 GLN 303 HB3 0.13 0.04 -0.02 -0.04 2.02 2.14 3i1lB1 GLN 303 HG2 0.08 0.02 -0.04 -0.04 2.40 2.42 3i1lB1 GLN 303 HG3 0.08 0.00 -0.03 -0.04 2.39 2.40 3i1lB1 GLN 303 HE21 0.05 0.02 -0.03 -0.04 6.97 6.97 3i1lB1 GLN 303 HE22 0.05 0.02 -0.07 -0.04 7.69 7.65 3i1lB1 SER 304 H 0.14 0.19 0.22 -0.55 8.46 8.47 3i1lB1 SER 304 HA 0.20 0.13 0.91 -0.75 4.49 4.98 3i1lB1 SER 304 HB2 0.11 0.05 0.09 -0.04 3.95 4.17 3i1lB1 SER 304 HB3 0.07 0.04 0.22 -0.04 3.93 4.22 3i1lB1 ASP 305 H 0.07 0.25 0.28 -0.55 8.40 8.44 3i1lB1 ASP 305 HA 0.08 0.21 0.53 -0.75 4.63 4.69 3i1lB1 ASP 305 HB2 0.07 -0.04 0.21 -0.04 2.71 2.91 3i1lB1 ASP 305 HB3 0.12 0.09 0.07 -0.04 2.70 2.93 3i1lB1 ASP 306 H 0.04 0.22 0.09 -0.55 8.40 8.20 3i1lB1 ASP 306 HA 0.03 0.22 0.94 -0.75 4.63 5.07 3i1lB1 ASP 306 HB2 0.05 0.05 -0.00 -0.04 2.71 2.76 3i1lB1 ASP 306 HB3 0.01 0.06 0.10 -0.04 2.70 2.84 3i1lB1 ALA 307 H -0.02 0.15 -0.26 -0.55 8.40 7.72 3i1lB1 ALA 307 HA -0.05 0.12 0.33 -0.75 4.34 3.98 3i1lB1 ALA 307 HB3 -0.06 0.04 0.01 -0.04 1.41 1.36 3i1lB1 ILE 308 H -0.13 0.10 -0.15 -0.55 8.25 7.53 3i1lB1 ILE 308 HA -0.15 0.11 0.33 -0.75 4.18 3.71 3i1lB1 ILE 308 HB -0.02 -0.08 -0.00 -0.04 1.89 1.75 3i1lB1 ILE 308 HG12 -0.15 -0.07 0.07 -0.04 1.49 1.30 3i1lB1 ILE 308 HG13 -0.07 0.08 0.08 -0.04 1.21 1.26 3i1lB1 ILE 308 HG23 0.09 0.06 -0.22 -0.04 0.93 0.82 3i1lB1 ILE 308 HD13 -0.63 -0.00 0.01 -0.04 0.88 0.22 3i1lB1 GLY 309 H -0.24 -0.01 -0.40 -0.55 8.43 7.24 3i1lB1 GLY 309 HA2 -1.80 0.10 0.31 -0.51 4.01 2.11 3i1lB1 GLY 309 HA3 -0.42 -0.01 0.24 -0.51 4.01 3.30 3i1lB1 GLN 310 H -0.16 0.29 -0.26 -0.55 8.47 7.80 3i1lB1 GLN 310 HA -0.09 0.06 0.39 -0.75 4.36 3.97 3i1lB1 GLN 310 HB2 -0.06 0.02 0.16 -0.04 2.15 2.23 3i1lB1 GLN 310 HB3 -0.04 -0.02 -0.02 -0.04 2.02 1.90 3i1lB1 GLN 310 HG2 -0.03 0.02 -0.03 -0.04 2.40 2.31 3i1lB1 GLN 310 HG3 -0.04 0.08 -0.06 -0.04 2.39 2.33 3i1lB1 GLN 310 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 3i1lB1 GLN 310 HE22 0.00 -0.05 -0.08 -0.04 7.69 7.52 3i1lB1 ALA 311 H -0.10 0.52 -0.07 -0.55 8.40 8.20 3i1lB1 ALA 311 HA 0.02 0.06 0.49 -0.75 4.34 4.17 3i1lB1 ALA 311 HB3 -0.05 -0.04 -0.08 -0.04 1.41 1.19 3i1lB1 CYS 312 H -0.11 0.65 -0.12 -0.55 8.50 8.36 3i1lB1 CYS 312 HA 0.13 0.07 0.50 -0.75 4.58 4.52 3i1lB1 CYS 312 HB2 -0.09 -0.10 -0.05 -0.04 2.97 2.69 3i1lB1 CYS 312 HB3 -0.34 0.01 0.06 -0.04 2.97 2.66 3i1lB1 LYS 313 H -0.33 0.32 0.18 -0.55 8.42 8.04 3i1lB1 LYS 313 HA -0.18 0.15 0.92 -0.75 4.32 4.45 3i1lB1 LYS 313 HB2 -0.20 -0.00 0.04 -0.04 1.87 1.66 3i1lB1 LYS 313 HB3 -0.15 0.04 0.08 -0.04 1.79 1.72 3i1lB1 LYS 313 HG2 -0.06 0.09 -0.46 -0.04 1.46 1.00 3i1lB1 LYS 313 HG3 -0.01 -0.06 -0.02 -0.04 1.46 1.33 3i1lB1 LYS 313 HD2 -0.06 -0.08 0.05 -0.04 1.69 1.55 3i1lB1 LYS 313 HD3 -0.09 0.11 -0.08 -0.04 1.68 1.58 3i1lB1 LYS 313 HE2 -0.05 0.17 0.05 -0.04 2.99 3.13 3i1lB1 LYS 313 HE3 -0.03 -0.10 0.02 -0.04 2.99 2.84 3i1lB1 SER 314 H -0.16 0.09 0.22 -0.55 8.46 8.07 3i1lB1 SER 314 HA -0.19 0.07 0.65 -0.75 4.49 4.27 3i1lB1 SER 314 HB2 -0.08 0.08 0.24 -0.04 3.95 4.15 3i1lB1 SER 314 HB3 -0.08 -0.05 0.17 -0.04 3.93 3.93 3i1lB1 PRO 315 HA -0.07 0.05 0.39 -0.51 4.44 4.29 3i1lB1 PRO 315 HB2 0.02 0.07 0.13 -0.04 2.28 2.45 3i1lB1 PRO 315 HB3 0.00 -0.02 0.08 -0.04 2.02 2.05 3i1lB1 PRO 315 HG2 0.07 0.06 -0.00 -0.04 2.03 2.11 3i1lB1 PRO 315 HG3 0.03 0.00 0.04 -0.04 2.03 2.06 3i1lB1 PRO 315 HD2 0.16 0.07 0.20 -0.04 3.68 4.07 3i1lB1 PRO 315 HD3 0.03 0.15 0.40 -0.04 3.65 4.19 3i1lB1 TYR 316 H -0.45 0.29 0.06 -0.55 8.29 7.65 3i1lB1 TYR 316 HA -0.01 0.18 0.73 -0.75 4.56 4.71 3i1lB1 TYR 316 HB2 0.01 0.01 0.04 -0.04 3.06 3.07 3i1lB1 TYR 316 HB3 -0.00 -0.01 0.04 -0.04 2.98 2.96 3i1lB1 TYR 316 HD2 0.03 -0.07 -0.19 -0.04 7.15 6.88 3i1lB1 TYR 316 HE2 0.05 0.02 0.05 -0.04 6.85 6.92 3i1lB1 CYS 317 H -0.37 0.36 -0.01 -0.55 8.50 7.93 3i1lB1 CYS 317 HA -0.04 0.30 0.86 -0.75 4.58 4.94 3i1lB1 CYS 317 HB2 0.07 -0.01 -0.30 -0.04 2.97 2.68 3i1lB1 CYS 317 HB3 -0.26 -0.07 -0.16 -0.04 2.97 2.44 3i1lB1 ILE 318 H -0.07 1.05 0.28 -0.55 8.25 8.96 3i1lB1 ILE 318 HA -0.15 0.11 0.82 -0.75 4.18 4.21 3i1lB1 ILE 318 HB -0.14 -0.04 0.06 -0.04 1.89 1.72 3i1lB1 ILE 318 HG12 -0.04 0.03 -0.21 -0.04 1.49 1.23 3i1lB1 ILE 318 HG13 0.01 0.03 -0.35 -0.04 1.21 0.86 3i1lB1 ILE 318 HG23 -0.43 -0.01 -0.34 -0.04 0.93 0.11 3i1lB1 ILE 318 HD13 0.10 -0.03 -0.32 -0.04 0.88 0.59 3i1lB1 PHE 319 H -0.07 0.20 0.07 -0.55 8.34 7.99 3i1lB1 PHE 319 HA -0.21 0.16 0.69 -0.75 4.62 4.50 3i1lB1 PHE 319 HB2 -0.12 0.24 0.05 -0.04 3.15 3.28 3i1lB1 PHE 319 HB3 -0.11 -0.03 0.17 -0.04 3.06 3.05 3i1lB1 PHE 319 HD2 -0.03 0.11 -0.07 -0.04 7.28 7.25 3i1lB1 PHE 319 HE2 0.04 -0.07 -0.19 -0.04 7.38 7.12 3i1lB1 PHE 319 HZ 0.04 -0.14 -0.08 -0.04 7.32 7.11 3i1lB1 TYR 320 H -0.20 0.74 0.37 -0.55 8.29 8.64 3i1lB1 TYR 320 HA -0.33 0.20 0.98 -0.75 4.56 4.65 3i1lB1 TYR 320 HB2 -0.26 -0.08 0.25 -0.04 3.06 2.92 3i1lB1 TYR 320 HB3 -0.55 0.00 0.09 -0.04 2.98 2.48 3i1lB1 TYR 320 HD2 -0.41 -0.01 -0.09 -0.04 7.15 6.60 3i1lB1 TYR 320 HE2 -0.13 0.02 -0.13 -0.04 6.85 6.57 3i1lB1 ASN 321 H -0.33 0.24 0.04 -0.55 8.53 7.93 3i1lB1 ASN 321 HA -0.53 -0.05 0.44 -0.75 4.76 3.86 3i1lB1 ASN 321 HB2 -0.35 0.08 0.04 -0.04 2.88 2.60 3i1lB1 ASN 321 HB3 -0.07 0.03 -0.09 -0.04 2.79 2.62 3i1lB1 ASN 321 HD21 0.15 -0.03 -0.02 -0.04 7.03 7.09 3i1lB1 ASN 321 HD22 0.10 0.04 -0.04 -0.04 7.74 7.80 3i1lB1 LYS 322 H 0.03 0.09 0.13 -0.55 8.42 8.12 3i1lB1 LYS 322 HA 0.04 0.12 0.88 -0.75 4.32 4.61 3i1lB1 LYS 322 HB2 0.09 -0.08 0.13 -0.04 1.87 1.96 3i1lB1 LYS 322 HB3 0.05 0.33 0.04 -0.04 1.79 2.18 3i1lB1 LYS 322 HG2 0.03 -0.04 0.00 -0.04 1.46 1.42 3i1lB1 LYS 322 HG3 0.07 0.04 -0.05 -0.04 1.46 1.48 3i1lB1 LYS 322 HD2 0.13 -0.02 -0.02 -0.04 1.69 1.73 3i1lB1 LYS 322 HD3 0.17 -0.05 -0.07 -0.04 1.68 1.69 3i1lB1 LYS 322 HE2 0.15 -0.16 -0.20 -0.04 2.99 2.74 3i1lB1 LYS 322 HE3 0.10 0.16 -0.15 -0.04 2.99 3.06 3i1lB1 THR 323 H -0.01 0.18 0.10 -0.55 8.28 8.01 3i1lB1 THR 323 HA -0.02 0.10 0.49 -0.75 4.39 4.21 3i1lB1 THR 323 HB -0.06 0.01 0.05 -0.04 4.32 4.28 3i1lB1 THR 323 HG23 -0.14 0.03 -0.01 -0.04 1.22 1.05 3i1lB1 LYS 324 H -0.00 0.00 -0.08 -0.55 8.42 7.79 3i1lB1 LYS 324 HA 0.01 0.24 0.78 -0.75 4.32 4.60 3i1lB1 LYS 324 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 3i1lB1 LYS 324 HB3 -0.01 0.01 -0.07 -0.04 1.79 1.69 3i1lB1 LYS 324 HG2 -0.02 -0.13 0.04 -0.04 1.46 1.32 3i1lB1 LYS 324 HG3 -0.01 0.14 -0.04 -0.04 1.46 1.51 3i1lB1 LYS 324 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.57 3i1lB1 LYS 324 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.65 3i1lB1 LYS 324 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.88 3i1lB1 LYS 324 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.88 3i1lB1 PRO 325 HA 0.09 0.10 0.50 -0.51 4.44 4.62 3i1lB1 PRO 325 HB2 0.08 0.06 -0.04 -0.04 2.28 2.33 3i1lB1 PRO 325 HB3 0.07 0.03 0.12 -0.04 2.02 2.20 3i1lB1 PRO 325 HG2 0.03 0.01 0.01 -0.04 2.03 2.04 3i1lB1 PRO 325 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 3i1lB1 PRO 325 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 3i1lB1 PRO 325 HD3 0.04 0.18 0.07 -0.04 3.65 3.89 3i1lB1 TYR 326 H 0.22 0.18 0.09 -0.55 8.29 8.22 3i1lB1 TYR 326 HA 0.05 0.01 0.64 -0.75 4.56 4.51 3i1lB1 TYR 326 HB2 0.06 0.09 -0.18 -0.04 3.06 2.99 3i1lB1 TYR 326 HB3 0.08 -0.08 -0.10 -0.04 2.98 2.84 3i1lB1 TYR 326 HD2 0.06 0.09 -0.18 -0.04 7.15 7.08 3i1lB1 TYR 326 HE2 0.09 -0.02 -0.26 -0.04 6.85 6.62 3i1lB1 LEU 327 H -0.21 0.10 0.17 -0.55 8.37 7.89 3i1lB1 LEU 327 HA 0.08 0.16 0.85 -0.75 4.35 4.69 3i1lB1 LEU 327 HB2 -0.03 -0.07 0.14 -0.04 1.64 1.64 3i1lB1 LEU 327 HB3 0.01 0.05 -0.00 -0.04 1.64 1.65 3i1lB1 LEU 327 HG 0.02 0.00 -0.63 -0.04 1.64 1.00 3i1lB1 LEU 327 HD13 0.00 0.00 -0.04 -0.04 0.93 0.86 3i1lB1 LEU 327 HD23 0.04 0.04 -0.06 -0.04 0.89 0.88 3i1lB1 ALA 328 H 0.09 0.21 -0.04 -0.55 8.40 8.11 3i1lB1 ALA 328 HA 0.01 0.32 0.90 -0.75 4.34 4.82 3i1lB1 ALA 328 HB3 0.14 -0.01 -0.28 -0.04 1.41 1.22 3i1lB1 PRO 329 HA 0.03 0.11 0.47 -0.51 4.44 4.54 3i1lB1 PRO 329 HB2 0.01 0.07 -0.05 -0.04 2.28 2.27 3i1lB1 PRO 329 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 3i1lB1 PRO 329 HG2 0.00 0.07 0.02 -0.04 2.03 2.07 3i1lB1 PRO 329 HG3 0.01 -0.01 -0.04 -0.04 2.03 1.95 3i1lB1 PRO 329 HD2 0.00 0.12 0.15 -0.04 3.68 3.91 3i1lB1 PRO 329 HD3 -0.00 0.15 -0.43 -0.04 3.65 3.33 3i1lB1 ASN 330 H 0.02 0.06 -0.11 -0.55 8.53 7.95 3i1lB1 ASN 330 HA 0.02 0.21 0.83 -0.75 4.76 5.07 3i1lB1 ASN 330 HB2 0.01 -0.00 0.03 -0.04 2.88 2.88 3i1lB1 ASN 330 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 3i1lB1 ASN 330 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.93 3i1lB1 ASN 330 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 3i1lB1 GLY 331 H 0.05 -0.14 -0.30 -0.55 8.43 7.49 3i1lB1 GLY 331 HA2 0.06 0.26 0.70 -0.51 4.01 4.53 3i1lB1 GLY 331 HA3 0.09 0.08 0.51 -0.51 4.01 4.18 3i1lB1 ALA 332 H 0.08 0.44 0.08 -0.55 8.40 8.45 3i1lB1 ALA 332 HA 0.02 0.07 0.34 -0.75 4.34 4.02 3i1lB1 ALA 332 HB3 -0.10 -0.04 -0.04 -0.04 1.41 1.19 3i1lB1 ASP 333 H 0.10 0.29 -0.11 -0.55 8.40 8.13 3i1lB1 ASP 333 HA 0.03 0.22 0.40 -0.75 4.63 4.52 3i1lB1 ASP 333 HB2 0.03 -0.13 0.14 -0.04 2.71 2.71 3i1lB1 ASP 333 HB3 -0.03 0.22 -0.05 -0.04 2.70 2.79 3i1lB1 GLU 334 H 0.05 0.19 0.10 -0.55 8.60 8.39 3i1lB1 GLU 334 HA 0.10 0.15 0.28 -0.75 4.29 4.06 3i1lB1 GLU 334 HB2 0.06 -0.02 0.12 -0.04 2.09 2.21 3i1lB1 GLU 334 HB3 0.04 0.09 0.10 -0.04 1.99 2.17 3i1lB1 GLU 334 HG2 0.00 -0.06 0.04 -0.04 2.34 2.29 3i1lB1 GLU 334 HG3 -0.01 -0.05 -0.15 -0.04 2.34 2.09 3i1lB1 ASN 335 H 0.11 0.07 -0.48 -0.55 8.53 7.68 3i1lB1 ASN 335 HA -0.16 0.17 0.84 -0.75 4.76 4.85 3i1lB1 ASN 335 HB2 -0.01 0.03 -0.01 -0.04 2.88 2.84 3i1lB1 ASN 335 HB3 0.03 0.02 0.14 -0.04 2.79 2.95 3i1lB1 ASN 335 HD21 -0.30 0.04 -0.08 -0.04 7.03 6.64 3i1lB1 ASN 335 HD22 -0.21 0.05 -0.06 -0.04 7.74 7.48 3i1lB1 HIS 336 H 0.23 0.45 -0.33 -0.55 8.41 8.21 3i1lB1 HIS 336 HA 0.22 0.09 0.76 -0.75 4.63 4.95 3i1lB1 HIS 336 HB2 0.05 -0.10 0.07 -0.04 3.26 3.23 3i1lB1 HIS 336 HB3 0.08 0.13 0.07 -0.04 3.20 3.44 3i1lB1 HIS 336 HD2 0.07 -0.05 -0.00 -0.04 6.97 6.95 3i1lB1 HIS 336 HE1 0.10 0.02 -0.09 -0.04 7.75 7.74 3i1lB1 GLY 337 H 0.37 -0.04 0.01 -0.55 8.43 8.22 3i1lB1 GLY 337 HA2 0.11 0.39 0.24 -0.51 4.01 4.24 3i1lB1 GLY 337 HA3 0.11 0.20 0.96 -0.51 4.01 4.77 3i1lB1 ASP 338 H -0.09 -0.02 0.08 -0.55 8.40 7.81 3i1lB1 ASP 338 HA -0.35 0.27 0.27 -0.75 4.63 4.07 3i1lB1 ASP 338 HB2 -2.49 0.03 0.06 -0.04 2.71 0.26 3i1lB1 ASP 338 HB3 -0.50 -0.01 0.11 -0.04 2.70 2.27 3i1lB1 GLU 339 H -0.15 0.38 0.37 -0.55 8.60 8.66 3i1lB1 GLU 339 HA -0.06 0.15 0.50 -0.75 4.29 4.14 3i1lB1 GLU 339 HB2 -0.06 -0.07 0.22 -0.04 2.09 2.14 3i1lB1 GLU 339 HB3 -0.04 0.04 0.07 -0.04 1.99 2.02 3i1lB1 GLU 339 HG2 -0.04 0.11 0.22 -0.04 2.34 2.59 3i1lB1 GLU 339 HG3 -0.03 -0.02 0.10 -0.04 2.34 2.34 3i1lB1 GLU 340 H -0.11 0.08 0.06 -0.55 8.60 8.08 3i1lB1 GLU 340 HA -0.05 0.15 0.38 -0.75 4.29 4.01 3i1lB1 GLU 340 HB2 -0.05 0.01 0.13 -0.04 2.09 2.14 3i1lB1 GLU 340 HB3 -0.06 -0.00 0.07 -0.04 1.99 1.96 3i1lB1 GLU 340 HG2 -0.00 0.09 -0.00 -0.04 2.34 2.38 3i1lB1 GLU 340 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 3i1lB1 VAL 341 H -0.13 -0.01 -0.18 -0.55 8.24 7.36 3i1lB1 VAL 341 HA -0.13 0.14 0.49 -0.75 4.13 3.87 3i1lB1 VAL 341 HB -0.11 -0.10 0.10 -0.04 2.12 1.97 3i1lB1 VAL 341 HG13 -0.42 0.05 -0.07 -0.04 0.97 0.49 3i1lB1 VAL 341 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 3i1lB1 ARG 342 H -0.08 0.31 -0.20 -0.55 8.46 7.94 3i1lB1 ARG 342 HA -0.04 0.25 0.41 -0.75 4.34 4.21 3i1lB1 ARG 342 HB2 -0.04 0.13 0.16 -0.04 1.90 2.10 3i1lB1 ARG 342 HB3 -0.02 -0.04 -0.12 -0.04 1.80 1.58 3i1lB1 ARG 342 HG2 -0.01 -0.06 -0.25 -0.04 1.67 1.32 3i1lB1 ARG 342 HG3 -0.02 -0.04 -0.01 -0.04 1.67 1.56 3i1lB1 ARG 342 HD2 -0.01 -0.00 -0.15 -0.04 3.22 3.02 3i1lB1 ARG 342 HD3 0.00 -0.05 -0.15 -0.04 3.22 2.98 3i1lB1 GLN 343 H -0.04 0.42 -0.21 -0.55 8.47 8.10 3i1lB1 GLN 343 HA 0.03 -0.00 0.46 -0.75 4.36 4.08 3i1lB1 GLN 343 HB2 -0.02 0.02 0.15 -0.04 2.15 2.26 3i1lB1 GLN 343 HB3 -0.03 0.12 0.13 -0.04 2.02 2.20 3i1lB1 GLN 343 HG2 -0.03 0.07 -0.06 -0.04 2.40 2.33 3i1lB1 GLN 343 HG3 0.03 -0.04 0.07 -0.04 2.39 2.41 3i1lB1 GLN 343 HE21 -0.03 -0.04 -0.00 -0.04 6.97 6.85 3i1lB1 GLN 343 HE22 -0.03 0.04 -0.00 -0.04 7.69 7.65 3i1lB1 MET 344 H -0.06 0.35 -0.15 -0.55 8.47 8.06 3i1lB1 MET 344 HA -0.10 0.29 0.47 -0.75 4.52 4.42 3i1lB1 MET 344 HB2 -0.17 0.04 0.24 -0.04 2.15 2.22 3i1lB1 MET 344 HB3 -0.29 -0.09 0.14 -0.04 2.03 1.75 3i1lB1 MET 344 HG2 -0.03 0.02 -0.07 -0.04 2.63 2.51 3i1lB1 MET 344 HG3 -0.05 0.25 0.06 -0.04 2.56 2.78 3i1lB1 MET 344 HE3 0.06 -0.06 -0.15 -0.04 2.10 1.92 3i1lB1 MET 345 H -0.07 0.56 -0.12 -0.55 8.47 8.29 3i1lB1 MET 345 HA -0.09 0.02 0.32 -0.75 4.52 4.02 3i1lB1 MET 345 HB2 -0.04 0.16 0.23 -0.04 2.15 2.45 3i1lB1 MET 345 HB3 -0.01 -0.15 0.11 -0.04 2.03 1.94 3i1lB1 MET 345 HG2 -0.16 0.13 0.07 -0.04 2.63 2.63 3i1lB1 MET 345 HG3 -0.08 0.02 -0.02 -0.04 2.56 2.44 3i1lB1 MET 345 HE3 -0.17 -0.03 -0.09 -0.04 2.10 1.77 3i1lB1 GLN 346 H 0.00 0.40 -0.29 -0.55 8.47 8.03 3i1lB1 GLN 346 HA -0.07 -0.08 0.40 -0.75 4.36 3.86 3i1lB1 GLN 346 HB2 -0.01 0.32 0.09 -0.04 2.15 2.51 3i1lB1 GLN 346 HB3 -0.20 -0.08 0.01 -0.04 2.02 1.71 3i1lB1 GLN 346 HG2 0.00 0.21 0.11 -0.04 2.40 2.67 3i1lB1 GLN 346 HG3 0.01 -0.06 0.05 -0.04 2.39 2.34 3i1lB1 GLN 346 HE21 -0.03 -0.06 0.02 -0.04 6.97 6.86 3i1lB1 GLN 346 HE22 -0.06 0.03 0.02 -0.04 7.69 7.64 3i1lB1 GLY 347 H -0.11 0.52 -0.45 -0.55 8.43 7.85 3i1lB1 GLY 347 HA2 -0.39 -0.08 0.39 -0.51 4.01 3.41 3i1lB1 GLY 347 HA3 -0.15 0.31 0.30 -0.51 4.01 3.96 3i1lB1 LEU 348 H -0.13 0.75 -0.26 -0.55 8.37 8.19 3i1lB1 LEU 348 HA -0.24 0.04 0.47 -0.75 4.35 3.86 3i1lB1 LEU 348 HB2 -0.03 0.12 0.06 -0.04 1.64 1.74 3i1lB1 LEU 348 HB3 -0.21 -0.07 -0.01 -0.04 1.64 1.32 3i1lB1 LEU 348 HG -0.19 0.11 -0.14 -0.04 1.64 1.38 3i1lB1 LEU 348 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.80 3i1lB1 LEU 348 HD23 -0.72 -0.03 -0.30 -0.04 0.89 -0.20 3i1lB1 LEU 349 H -0.09 0.49 -0.27 -0.55 8.37 7.96 3i1lB1 LEU 349 HA 0.09 0.04 0.40 -0.75 4.35 4.12 3i1lB1 LEU 349 HB2 -0.06 0.19 0.09 -0.04 1.64 1.82 3i1lB1 LEU 349 HB3 -0.00 -0.09 0.09 -0.04 1.64 1.60 3i1lB1 LEU 349 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 3i1lB1 LEU 349 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 3i1lB1 LEU 349 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.84 3i1lB1 VAL 350 H -0.16 0.32 -0.46 -0.55 8.24 7.40 3i1lB1 VAL 350 HA -0.05 0.14 0.95 -0.75 4.13 4.41 3i1lB1 VAL 350 HB -0.12 -0.00 -0.19 -0.04 2.12 1.76 3i1lB1 VAL 350 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.70 3i1lB1 VAL 350 HG23 -0.19 0.01 -0.03 -0.04 0.95 0.70 3i1lB1 ASN 351 H -0.05 0.09 0.06 -0.55 8.53 8.08 3i1lB1 ASN 351 HA -0.19 0.16 0.61 -0.75 4.76 4.59 3i1lB1 ASN 351 HB2 -0.01 -0.08 0.20 -0.04 2.88 2.95 3i1lB1 ASN 351 HB3 0.01 0.07 0.06 -0.04 2.79 2.89 3i1lB1 ASN 351 HD21 0.08 -0.01 -0.01 -0.04 7.03 7.04 3i1lB1 ASN 351 HD22 0.03 -0.04 0.04 -0.04 7.74 7.74 3i1lB1 SER 352 H -0.36 0.56 0.20 -0.55 8.46 8.31 3i1lB1 SER 352 HA -0.12 -0.03 0.37 -0.75 4.49 3.95 3i1lB1 SER 352 HB2 -0.25 0.10 0.00 -0.04 3.95 3.76 3i1lB1 SER 352 HB3 -0.14 -0.01 0.04 -0.04 3.93 3.77 3i1lB1 SER 353 H -0.08 0.82 0.52 -0.55 8.46 9.17 3i1lB1 SER 353 HA -0.02 0.14 0.88 -0.75 4.49 4.73 3i1lB1 SER 353 HB2 -0.03 -0.15 -0.08 -0.04 3.95 3.64 3i1lB1 SER 353 HB3 -0.04 0.18 -0.34 -0.04 3.93 3.69 3i1lB1 CYS 354 H -0.08 0.32 0.33 -0.55 8.50 8.52 3i1lB1 CYS 354 HA -0.10 0.26 0.86 -0.75 4.58 4.84 3i1lB1 CYS 354 HB2 -0.04 0.29 -0.21 -0.04 2.97 2.97 3i1lB1 CYS 354 HB3 -0.05 -0.11 0.10 -0.04 2.97 2.87 3i1lB1 VAL 355 H -0.36 0.51 0.20 -0.55 8.24 8.04 3i1lB1 VAL 355 HA -0.16 0.15 0.73 -0.75 4.13 4.10 3i1lB1 VAL 355 HB -1.02 -0.02 -0.00 -0.04 2.12 1.03 3i1lB1 VAL 355 HG13 -0.08 0.02 -0.20 -0.04 0.97 0.66 3i1lB1 VAL 355 HG23 -0.16 0.01 -0.41 -0.04 0.95 0.35 3i1lB1 SER 356 H -0.01 0.38 0.08 -0.55 8.46 8.37 3i1lB1 SER 356 HA -0.03 0.33 0.90 -0.75 4.49 4.93 3i1lB1 SER 356 HB2 0.01 0.15 0.08 -0.04 3.95 4.14 3i1lB1 SER 356 HB3 -0.03 -0.03 -0.34 -0.04 3.93 3.49 3i1lB1 PRO 357 HA -0.12 0.10 0.39 -0.51 4.44 4.30 3i1lB1 PRO 357 HB2 0.06 -0.05 -0.07 -0.04 2.28 2.18 3i1lB1 PRO 357 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 3i1lB1 PRO 357 HG2 0.06 -0.03 -0.44 -0.04 2.03 1.58 3i1lB1 PRO 357 HG3 -0.02 0.12 -0.16 -0.04 2.03 1.93 3i1lB1 PRO 357 HD2 0.05 -0.02 0.06 -0.04 3.68 3.74 3i1lB1 PRO 357 HD3 0.02 0.50 0.13 -0.04 3.65 4.25 3i1lB1 GLN 358 H 0.09 0.09 -0.28 -0.55 8.47 7.82 3i1lB1 GLN 358 HA 0.20 0.09 0.53 -0.75 4.36 4.42 3i1lB1 GLN 358 HB2 0.06 -0.00 -0.05 -0.04 2.15 2.12 3i1lB1 GLN 358 HB3 0.07 0.00 -0.04 -0.04 2.02 2.01 3i1lB1 GLN 358 HG2 0.05 0.12 -0.02 -0.04 2.40 2.51 3i1lB1 GLN 358 HG3 0.09 -0.02 -0.02 -0.04 2.39 2.41 3i1lB1 GLN 358 HE21 0.25 -0.03 -0.04 -0.04 6.97 7.12 3i1lB1 GLN 358 HE22 0.15 0.01 -0.06 -0.04 7.69 7.76 3i1lB1 GLY 359 H 0.13 0.24 -0.44 -0.55 8.43 7.81 3i1lB1 GLY 359 HA2 -0.07 0.19 0.21 -0.51 4.01 3.83 3i1lB1 GLY 359 HA3 0.01 0.14 0.35 -0.51 4.01 4.01 3i1lB1 SER 360 H -0.04 0.55 0.19 -0.55 8.46 8.61 3i1lB1 SER 360 HA -0.08 0.28 0.97 -0.75 4.49 4.91 3i1lB1 SER 360 HB2 -0.14 -0.00 0.14 -0.04 3.95 3.91 3i1lB1 SER 360 HB3 -0.14 -0.02 -0.01 -0.04 3.93 3.71 3i1lB1 THR 361 H -0.07 0.46 0.36 -0.55 8.28 8.48 3i1lB1 THR 361 HA -0.03 0.16 0.64 -0.75 4.39 4.41 3i1lB1 THR 361 HB -0.01 0.03 0.06 -0.04 4.32 4.35 3i1lB1 THR 361 HG23 0.00 -0.01 -0.33 -0.04 1.22 0.84 3i1lB1 PRO 362 HA -0.05 0.11 0.79 -0.51 4.44 4.77 3i1lB1 PRO 362 HB2 -0.03 0.04 0.10 -0.04 2.28 2.34 3i1lB1 PRO 362 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 3i1lB1 PRO 362 HG2 -0.03 0.07 -0.13 -0.04 2.03 1.90 3i1lB1 PRO 362 HG3 -0.03 0.03 0.01 -0.04 2.03 2.00 3i1lB1 PRO 362 HD2 -0.02 0.08 0.14 -0.04 3.68 3.84 3i1lB1 PRO 362 HD3 -0.04 0.15 0.05 -0.04 3.65 3.77 3i1lB1 LEU 363 H -0.03 0.13 0.12 -0.55 8.37 8.04 3i1lB1 LEU 363 HA -0.03 0.11 0.44 -0.75 4.35 4.11 3i1lB1 LEU 363 HB2 -0.02 0.03 0.13 -0.04 1.64 1.73 3i1lB1 LEU 363 HB3 -0.03 -0.03 0.17 -0.04 1.64 1.70 3i1lB1 LEU 363 HG -0.04 0.02 -0.19 -0.04 1.64 1.38 3i1lB1 LEU 363 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 3i1lB1 LEU 363 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 3i1lB1 ALA 364 H -0.04 0.32 0.20 -0.55 8.40 8.34 3i1lB1 ALA 364 HA -0.05 0.06 0.53 -0.75 4.34 4.12 3i1lB1 ALA 364 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.33 3i1lB1 LEU 365 H -0.12 0.15 0.13 -0.55 8.37 7.99 3i1lB1 LEU 365 HA -0.25 0.10 0.48 -0.75 4.35 3.93 3i1lB1 LEU 365 HB2 -0.26 -0.00 0.11 -0.04 1.64 1.44 3i1lB1 LEU 365 HB3 -0.50 0.02 0.10 -0.04 1.64 1.21 3i1lB1 LEU 365 HG -1.18 -0.00 -0.07 -0.04 1.64 0.34 3i1lB1 LEU 365 HD13 -0.30 0.00 0.01 -0.04 0.93 0.61 3i1lB1 LEU 365 HD23 -0.35 0.00 -0.02 -0.04 0.89 0.48 3i1lB1 TYR 366 H -0.02 0.11 0.06 -0.55 8.29 7.89 3i1lB1 TYR 366 HA 0.05 0.34 1.05 -0.75 4.56 5.24 3i1lB1 TYR 366 HB2 0.02 0.01 -0.03 -0.04 3.06 3.03 3i1lB1 TYR 366 HB3 0.12 -0.05 0.14 -0.04 2.98 3.14 3i1lB1 TYR 366 HD2 -0.00 0.10 -0.07 -0.04 7.15 7.14 3i1lB1 TYR 366 HE2 -0.54 -0.00 -0.05 -0.04 6.85 6.22 3i1lB1 SER 367 H 0.34 0.27 0.26 -0.55 8.46 8.78 3i1lB1 SER 367 HA 0.14 0.25 0.95 -0.75 4.49 5.07 3i1lB1 SER 367 HB2 0.12 0.04 -0.45 -0.04 3.95 3.61 3i1lB1 SER 367 HB3 0.22 -0.09 -0.45 -0.04 3.93 3.56 3i1lB1 SER 368 H 0.12 0.60 0.26 -0.55 8.46 8.89 3i1lB1 SER 368 HA 0.14 0.03 0.41 -0.75 4.49 4.32 3i1lB1 SER 368 HB2 0.03 -0.04 0.02 -0.04 3.95 3.92 3i1lB1 SER 368 HB3 0.01 0.06 -0.17 -0.04 3.93 3.79 3i1lB1 GLU 369 H 0.15 0.21 -0.10 -0.55 8.60 8.32 3i1lB1 GLU 369 HA -0.04 0.11 0.60 -0.75 4.29 4.21 3i1lB1 GLU 369 HB2 -0.05 -0.02 0.12 -0.04 2.09 2.09 3i1lB1 GLU 369 HB3 0.04 0.00 -0.18 -0.04 1.99 1.81 3i1lB1 GLU 369 HG2 -0.01 -0.05 -0.36 -0.04 2.34 1.88 3i1lB1 GLU 369 HG3 -0.04 0.13 -0.13 -0.04 2.34 2.25 3i1lB1 MET 370 H -0.52 0.13 0.09 -0.55 8.47 7.61 3i1lB1 MET 370 HA -0.34 0.02 0.54 -0.75 4.52 3.98 3i1lB1 MET 370 HB2 -0.76 -0.03 0.08 -0.04 2.15 1.40 3i1lB1 MET 370 HB3 -0.52 0.00 0.07 -0.04 2.03 1.54 3i1lB1 MET 370 HG2 -0.93 -0.01 -0.09 -0.04 2.63 1.56 3i1lB1 MET 370 HG3 -0.98 0.10 -0.37 -0.04 2.56 1.28 3i1lB1 MET 370 HE3 -0.16 0.02 0.04 -0.04 2.10 1.96 3i1lB1 ILE 371 H -0.17 0.15 0.14 -0.55 8.25 7.82 3i1lB1 ILE 371 HA -0.06 0.06 0.72 -0.75 4.18 4.15 3i1lB1 ILE 371 HB -0.04 0.01 0.14 -0.04 1.89 1.96 3i1lB1 ILE 371 HG12 -0.01 -0.06 -0.12 -0.04 1.49 1.26 3i1lB1 ILE 371 HG13 0.01 0.22 -0.06 -0.04 1.21 1.35 3i1lB1 ILE 371 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 3i1lB1 ILE 371 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 3i1lB1 TYR 372 H 0.09 0.10 0.06 -0.55 8.29 7.98 3i1lB1 TYR 372 HA -0.01 0.13 0.62 -0.75 4.56 4.55 3i1lB1 TYR 372 HB2 -0.02 0.01 0.04 -0.04 3.06 3.05 3i1lB1 TYR 372 HB3 -0.01 0.01 0.17 -0.04 2.98 3.10 3i1lB1 TYR 372 HD2 -0.03 0.04 -0.02 -0.04 7.15 7.10 3i1lB1 TYR 372 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 3i1lB1 ILE 373 H 0.18 0.10 0.15 -0.55 8.25 8.13 3i1lB1 ILE 373 HA 0.06 0.23 0.76 -0.75 4.18 4.47 3i1lB1 ILE 373 HB 0.04 -0.01 0.16 -0.04 1.89 2.04 3i1lB1 ILE 373 HG12 0.07 -0.04 0.07 -0.04 1.49 1.55 3i1lB1 ILE 373 HG13 0.04 0.01 -0.04 -0.04 1.21 1.18 3i1lB1 ILE 373 HG23 0.06 0.01 -0.07 -0.04 0.93 0.89 3i1lB1 ILE 373 HD13 0.03 0.01 0.00 -0.04 0.88 0.88 3i1lB1 PRO 374 HA 0.03 -0.01 0.43 -0.51 4.44 4.38 3i1lB1 PRO 374 HB2 0.02 0.09 -0.19 -0.04 2.28 2.16 3i1lB1 PRO 374 HB3 0.01 0.13 0.04 -0.04 2.02 2.16 3i1lB1 PRO 374 HG2 -0.07 0.19 -0.11 -0.04 2.03 2.00 3i1lB1 PRO 374 HG3 -0.06 -0.16 0.13 -0.04 2.03 1.89 3i1lB1 PRO 374 HD2 -0.04 0.04 0.08 -0.04 3.68 3.72 3i1lB1 PRO 374 HD3 -0.04 0.13 0.72 -0.04 3.65 4.42 3i1lB1 ASN 375 H 0.07 0.22 0.26 -0.55 8.53 8.53 3i1lB1 ASN 375 HA 0.01 0.25 0.68 -0.75 4.76 4.94 3i1lB1 ASN 375 HB2 -0.04 0.08 0.16 -0.04 2.88 3.04 3i1lB1 ASN 375 HB3 0.01 0.09 -0.01 -0.04 2.79 2.83 3i1lB1 ASN 375 HD21 0.03 -0.08 -0.21 -0.04 7.03 6.72 3i1lB1 ASN 375 HD22 0.03 0.57 -0.23 -0.04 7.74 8.06 3i1lB1 TYR 376 H -0.27 0.50 0.32 -0.55 8.29 8.30 3i1lB1 TYR 376 HA 0.07 0.11 0.59 -0.75 4.56 4.57 3i1lB1 TYR 376 HB2 0.13 -0.07 0.16 -0.04 3.06 3.23 3i1lB1 TYR 376 HB3 0.06 0.13 -0.02 -0.04 2.98 3.11 3i1lB1 TYR 376 HD2 0.06 -0.02 -0.25 -0.04 7.15 6.91 3i1lB1 TYR 376 HE2 0.06 0.01 -0.12 -0.04 6.85 6.77 3i1lB1 GLY 377 H 0.26 0.14 0.19 -0.55 8.43 8.47 3i1lB1 GLY 377 HA2 0.14 -0.02 0.36 -0.51 4.01 3.98 3i1lB1 GLY 377 HA3 0.06 0.31 0.88 -0.51 4.01 4.75 3i1lB1 SER 378 H 0.01 0.65 0.24 -0.55 8.46 8.82 3i1lB1 SER 378 HA 0.02 0.11 0.86 -0.75 4.49 4.73 3i1lB1 SER 378 HB2 0.01 -0.04 0.01 -0.04 3.95 3.89 3i1lB1 SER 378 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.93 3i1lB1 CYS 379 H 0.01 0.16 0.00 -0.55 8.50 8.13 3i1lB1 CYS 379 HA -0.01 0.21 0.79 -0.75 4.58 4.82 3i1lB1 CYS 379 HB2 0.01 -0.04 -0.04 -0.04 2.97 2.86 3i1lB1 CYS 379 HB3 -0.00 0.07 -0.08 -0.04 2.97 2.92 3i1lB1 PRO 380 HA -0.00 0.18 0.39 -0.51 4.44 4.50 3i1lB1 PRO 380 HB2 0.06 -0.10 -0.33 -0.04 2.28 1.87 3i1lB1 PRO 380 HB3 0.04 0.02 -0.57 -0.04 2.02 1.47 3i1lB1 PRO 380 HG2 0.01 -0.02 -0.07 -0.04 2.03 1.91 3i1lB1 PRO 380 HG3 -0.01 0.15 -0.01 -0.04 2.03 2.12 3i1lB1 PRO 380 HD2 0.00 0.03 0.10 -0.04 3.68 3.76 3i1lB1 PRO 380 HD3 -0.01 0.24 0.17 -0.04 3.65 4.01 3i1lB1 GLN 381 H 0.09 0.42 0.21 -0.55 8.47 8.63 3i1lB1 GLN 381 HA 0.14 0.15 0.82 -0.75 4.36 4.72 3i1lB1 GLN 381 HB2 0.40 0.01 0.07 -0.04 2.15 2.59 3i1lB1 GLN 381 HB3 0.35 -0.05 0.03 -0.04 2.02 2.31 3i1lB1 GLN 381 HG2 0.12 0.04 -0.06 -0.04 2.40 2.47 3i1lB1 GLN 381 HG3 0.09 0.08 0.02 -0.04 2.39 2.54 3i1lB1 GLN 381 HE21 0.18 -0.04 -0.00 -0.04 6.97 7.06 3i1lB1 GLN 381 HE22 0.01 0.06 0.03 -0.04 7.69 7.75 3i1lB1 TYR 382 H 0.23 0.14 0.12 -0.55 8.29 8.22 3i1lB1 TYR 382 HA 0.12 0.18 0.29 -0.75 4.56 4.39 3i1lB1 TYR 382 HB2 -0.04 0.01 0.05 -0.04 3.06 3.04 3i1lB1 TYR 382 HB3 -0.05 -0.03 0.14 -0.04 2.98 3.00 3i1lB1 TYR 382 HD2 0.01 0.12 -0.19 -0.04 7.15 7.04 3i1lB1 TYR 382 HE2 0.05 0.16 -0.11 -0.04 6.85 6.92 3i1lB1 TYR 383 H 0.40 0.63 0.39 -0.55 8.29 9.16 3i1lB1 TYR 383 HA -0.04 0.04 0.33 -0.75 4.56 4.13 3i1lB1 TYR 383 HB2 -0.23 -0.01 0.08 -0.04 3.06 2.86 3i1lB1 TYR 383 HB3 -0.00 0.08 0.16 -0.04 2.98 3.18 3i1lB1 TYR 383 HD2 -0.05 0.15 -0.01 -0.04 7.15 7.19 3i1lB1 TYR 383 HE2 0.02 0.07 -0.02 -0.04 6.85 6.88 3i1lB1 LYS 384 H -1.58 0.05 -0.57 -0.55 8.42 5.77 3i1lB1 LYS 384 HA -0.86 0.06 0.19 -0.75 4.32 2.96 3i1lB1 LYS 384 HB2 -1.91 -0.01 0.02 -0.04 1.87 -0.08 3i1lB1 LYS 384 HB3 -1.07 0.01 -0.05 -0.04 1.79 0.63 3i1lB1 LYS 384 HG2 -0.35 0.02 -0.04 -0.04 1.46 1.04 3i1lB1 LYS 384 HG3 -0.49 0.01 0.03 -0.04 1.46 0.97 3i1lB1 LYS 384 HD2 -0.37 0.01 -0.01 -0.04 1.69 1.28 3i1lB1 LYS 384 HD3 -0.13 -0.01 -0.03 -0.04 1.68 1.47 3i1lB1 LYS 384 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 3i1lB1 LYS 384 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 3i1lB1 LEU 385 H -0.38 0.46 -0.16 -0.55 8.37 7.75 3i1lB1 LEU 385 HA -0.26 0.03 0.39 -0.75 4.35 3.76 3i1lB1 LEU 385 HB2 -0.40 0.06 -0.01 -0.04 1.64 1.24 3i1lB1 LEU 385 HB3 -0.43 -0.02 0.03 -0.04 1.64 1.19 3i1lB1 LEU 385 HG -0.09 -0.06 0.04 -0.04 1.64 1.49 3i1lB1 LEU 385 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 3i1lB1 LEU 385 HD23 -0.08 -0.00 -0.00 -0.04 0.89 0.76 3i1lB1 PHE 386 H -0.02 0.29 -0.36 -0.55 8.34 7.71 3i1lB1 PHE 386 HA -0.05 0.16 0.64 -0.75 4.62 4.61 3i1lB1 PHE 386 HB2 -0.17 0.09 0.04 -0.04 3.15 3.07 3i1lB1 PHE 386 HB3 0.01 -0.03 0.03 -0.04 3.06 3.03 3i1lB1 PHE 386 HD2 0.10 0.03 -0.11 -0.04 7.28 7.27 3i1lB1 PHE 386 HE2 0.09 -0.03 -0.08 -0.04 7.38 7.31 3i1lB1 PHE 386 HZ 0.05 -0.00 -0.05 -0.04 7.32 7.28