============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. PHE 7 1.000 29.162 69.157 29.924 -99.200 -91.000 TYR 8 0.840 24.468 67.904 30.623 -99.200 -91.000 TYR 12 0.840 32.837 60.953 34.789 -99.200 -91.000 PHE 16 1.000 34.866 46.346 33.917 -99.200 -91.000 PHE 19 1.000 26.198 45.126 33.070 -99.200 -91.000 TYR 21 0.840 32.544 41.380 36.334 -99.200 -91.000 TRP 34 1.040 49.538 52.750 34.473 -99.200 -91.000 TRP6 34 1.020 49.400 54.457 32.829 -99.200 -91.000 PHE 38 1.000 50.775 53.751 29.240 -99.200 -91.000 TYR 45 0.840 55.666 55.317 28.368 -99.200 -91.000 TYR 46 0.840 58.417 49.672 24.117 -99.200 -91.000 TYR 54 0.840 59.453 54.921 21.375 -99.200 -91.000 TYR 70 0.840 44.090 55.575 20.347 -99.200 -91.000 PHE 84 1.000 49.488 65.136 28.463 -99.200 -91.000 TRP 88 1.040 52.811 68.350 24.257 -99.200 -91.000 TRP6 88 1.020 51.751 68.285 22.126 -99.200 -91.000 TRP 90 1.040 59.852 60.150 20.620 -99.200 -91.000 TRP6 90 1.020 58.942 59.696 18.474 -99.200 -91.000 TYR 96 0.840 53.919 71.740 15.120 -99.200 -91.000 HIS 102 0.900 49.049 67.452 4.826 -99.200 -91.000 TYR 105 0.840 46.615 69.812 9.921 -99.200 -91.000 PHE 106 1.000 51.142 67.502 16.474 -99.200 -91.000 TRP 108 1.040 50.784 58.230 8.506 -99.200 -91.000 TRP6 108 1.020 50.380 55.966 9.132 -99.200 -91.000 TRP 119 1.040 57.615 65.580 5.782 -99.200 -91.000 TRP6 119 1.020 58.441 67.640 4.931 -99.200 -91.000 TYR 128 0.840 41.275 59.690 21.236 -99.200 -91.000 PHE 129 1.000 48.975 64.092 19.122 -99.200 -91.000 PHE 134 1.000 41.132 72.485 24.656 -99.200 -91.000 PHE 135 1.000 39.578 65.513 29.031 -99.200 -91.000 HIS 138 0.900 40.442 72.054 31.133 -99.200 -91.000 TRP 140 1.040 48.408 66.885 35.676 -99.200 -91.000 TRP6 140 1.020 48.754 65.771 33.613 -99.200 -91.000 PHE 148 1.000 56.829 70.007 28.173 -99.200 -91.000 TYR 150 0.840 50.449 70.457 29.763 -99.200 -91.000 HIS 159 0.900 43.350 79.447 13.519 -99.200 -91.000 HIS 163 0.900 39.214 79.321 11.217 -99.200 -91.000 HIS 171 0.900 44.843 70.466 1.182 -99.200 -91.000 TRP 174 1.040 35.983 68.349 12.047 -99.200 -91.000 TRP6 174 1.020 38.026 67.913 13.174 -99.200 -91.000 PHE 183 1.000 42.104 57.970 5.600 -99.200 -91.000 PHE 189 1.000 38.249 58.981 1.659 -99.200 -91.000 TYR 194 0.840 40.168 58.740 11.410 -99.200 -91.000 HIS 195 0.900 32.475 61.534 11.721 -99.200 -91.000 HIS 198 0.900 32.950 60.960 22.479 -99.200 -91.000 PHE 199 1.000 37.699 62.741 22.375 -99.200 -91.000 TYR 200 0.840 34.232 66.077 16.841 -99.200 -91.000 PHE 203 1.000 38.169 69.060 20.573 -99.200 -91.000 TRP 206 1.040 36.657 73.446 28.047 -99.200 -91.000 TRP6 206 1.020 37.041 71.152 28.514 -99.200 -91.000 PHE 214 1.000 33.860 73.364 12.474 -99.200 -91.000 TRP 215 1.040 35.794 73.063 17.418 -99.200 -91.000 TRP6 215 1.020 36.418 71.080 16.277 -99.200 -91.000 TYR 225 0.840 29.671 60.306 8.175 -99.200 -91.000 HIS 231 0.900 23.332 46.605 7.038 -99.200 -91.000 TYR 240 0.840 40.031 54.485 4.817 -99.200 -91.000 TYR 242 0.840 32.890 57.155 -1.367 -99.200 -91.000 TYR 243 0.840 32.837 64.760 3.006 -99.200 -91.000 TYR 253 0.840 42.111 50.883 4.355 -99.200 -91.000 HIS 255 0.900 34.479 45.229 2.497 -99.200 -91.000 PHE 256 1.000 32.802 45.883 12.746 -99.200 -91.000 PHE 257 1.000 40.428 43.350 9.279 -99.200 -91.000 TYR 261 0.840 37.545 45.366 14.923 -99.200 -91.000 TRP 273 1.040 32.900 61.330 28.963 -99.200 -91.000 TRP6 273 1.020 34.698 62.222 27.679 -99.200 -91.000 PHE 274 1.000 29.255 65.958 26.334 -99.200 -91.000 TRP 279 1.040 21.037 55.791 15.612 -99.200 -91.000 TRP6 279 1.020 23.388 55.602 15.906 -99.200 -91.000 PHE 290 1.000 27.560 40.368 12.344 -99.200 -91.000 PHE 291 1.000 30.971 41.190 15.923 -99.200 -91.000 TYR 299 0.840 34.713 38.069 17.780 -99.200 -91.000 TYR 302 0.840 32.139 39.247 10.697 -99.200 -91.000 PHE 309 1.000 35.247 40.455 2.956 -99.200 -91.000 HIS 315 0.900 44.916 44.628 15.428 -99.200 -91.000 TYR 335 0.840 22.110 40.326 22.199 -99.200 -91.000 PHE 343 1.000 37.561 44.759 28.369 -99.200 -91.000 TRP 344 1.040 36.413 40.042 35.156 -99.200 -91.000 TRP6 344 1.020 36.778 42.124 36.259 -99.200 -91.000 TYR 355 0.840 49.459 50.871 18.625 -99.200 -91.000 TYR 356 0.840 43.158 49.371 16.496 -99.200 -91.000 TYR 361 0.840 42.177 44.156 28.148 -99.200 -91.000 PHE 363 1.000 41.870 55.213 24.826 -99.200 -91.000 PHE 372 1.000 38.334 57.800 27.958 -99.200 -91.000 TRP 375 1.040 40.259 64.265 33.896 -99.200 -91.000 TRP6 375 1.020 40.153 63.939 36.248 -99.200 -91.000 PHE 376 1.000 33.522 69.301 33.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2drqA1 LYS 3 HA 0.06 0.08 0.34 -0.75 4.32 4.06 2drqA1 LYS 3 HB2 0.03 -0.07 0.01 -0.04 1.87 1.80 2drqA1 LYS 3 HB3 0.06 0.04 0.09 -0.04 1.79 1.94 2drqA1 LYS 3 HG2 0.06 -0.10 0.08 -0.04 1.46 1.46 2drqA1 LYS 3 HG3 0.10 0.03 0.11 -0.04 1.46 1.66 2drqA1 LYS 3 HD2 0.16 0.33 0.06 -0.04 1.69 2.20 2drqA1 LYS 3 HD3 0.10 0.11 -0.02 -0.04 1.68 1.83 2drqA1 LYS 3 HE2 0.08 -0.11 -0.01 -0.04 2.99 2.91 2drqA1 LYS 3 HE3 0.07 -0.06 0.03 -0.04 2.99 2.98 2drqA1 THR 4 H 0.05 0.55 0.13 -0.55 8.28 8.46 2drqA1 THR 4 HA 0.02 0.17 0.67 -0.75 4.39 4.49 2drqA1 THR 4 HB 0.04 -0.08 -0.58 -0.04 4.32 3.66 2drqA1 THR 4 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 2drqA1 THR 5 H 0.04 0.09 0.22 -0.55 8.28 8.08 2drqA1 THR 5 HA 0.01 0.21 0.79 -0.75 4.39 4.65 2drqA1 THR 5 HB 0.01 0.11 0.10 -0.04 4.32 4.49 2drqA1 THR 5 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.08 2drqA1 GLU 6 H 0.00 0.14 0.12 -0.55 8.60 8.32 2drqA1 GLU 6 HA 0.03 0.25 1.17 -0.75 4.29 4.99 2drqA1 GLU 6 HB2 0.02 0.05 0.04 -0.04 2.09 2.16 2drqA1 GLU 6 HB3 -0.08 0.03 0.08 -0.04 1.99 1.98 2drqA1 GLU 6 HG2 -0.02 -0.04 0.10 -0.04 2.34 2.33 2drqA1 GLU 6 HG3 -0.01 0.01 0.09 -0.04 2.34 2.39 2drqA1 GLY 7 H 0.27 0.18 -0.04 -0.55 8.43 8.30 2drqA1 GLY 7 HA2 0.05 0.17 0.32 -0.51 4.01 4.04 2drqA1 GLY 7 HA3 0.11 0.08 -0.08 -0.51 4.01 3.61 2drqA1 ALA 8 H -0.06 0.78 0.45 -0.55 8.40 9.02 2drqA1 ALA 8 HA -0.32 -0.02 0.47 -0.75 4.34 3.71 2drqA1 ALA 8 HB3 -0.76 -0.01 0.03 -0.04 1.41 0.64 2drqA1 PHE 9 H -0.22 0.61 -0.01 -0.55 8.34 8.17 2drqA1 PHE 9 HA -0.28 0.02 0.44 -0.75 4.62 4.05 2drqA1 PHE 9 HB2 -1.13 -0.06 0.04 -0.04 3.15 1.95 2drqA1 PHE 9 HB3 -0.93 0.04 0.06 -0.04 3.06 2.19 2drqA1 PHE 9 HD2 -1.14 -0.03 -0.12 -0.04 7.28 5.96 2drqA1 PHE 9 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.21 2drqA1 PHE 9 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.25 2drqA1 TYR 10 H -0.06 0.29 -0.24 -0.55 8.29 7.73 2drqA1 TYR 10 HA -0.27 0.13 0.71 -0.75 4.56 4.38 2drqA1 TYR 10 HB2 -0.03 0.06 0.07 -0.04 3.06 3.12 2drqA1 TYR 10 HB3 -0.05 -0.03 0.01 -0.04 2.98 2.87 2drqA1 TYR 10 HD2 0.07 0.00 0.03 -0.04 7.15 7.22 2drqA1 TYR 10 HE2 0.24 0.05 0.02 -0.04 6.85 7.12 2drqA1 THR 11 H -0.05 0.39 0.06 -0.55 8.28 8.13 2drqA1 THR 11 HA -0.08 0.08 0.33 -0.75 4.39 3.96 2drqA1 THR 11 HB -0.08 -0.03 0.07 -0.04 4.32 4.23 2drqA1 THR 11 HG23 -0.02 0.04 -0.05 -0.04 1.22 1.15 2drqA1 ARG 12 H -0.28 0.55 -0.16 -0.55 8.46 8.02 2drqA1 ARG 12 HA -0.32 0.11 0.28 -0.75 4.34 3.66 2drqA1 ARG 12 HB2 -0.17 0.10 0.19 -0.04 1.90 1.98 2drqA1 ARG 12 HB3 -0.16 -0.07 0.18 -0.04 1.80 1.71 2drqA1 ARG 12 HG2 -0.29 0.09 -0.51 -0.04 1.67 0.92 2drqA1 ARG 12 HG3 -0.30 -0.07 -0.07 -0.04 1.67 1.18 2drqA1 ARG 12 HD2 -0.41 -0.09 0.00 -0.04 3.22 2.69 2drqA1 ARG 12 HD3 -0.33 0.13 -0.01 -0.04 3.22 2.96 2drqA1 GLU 13 H -0.29 0.05 -0.31 -0.55 8.60 7.51 2drqA1 GLU 13 HA -0.10 0.19 0.89 -0.75 4.29 4.51 2drqA1 GLU 13 HB2 -0.11 -0.06 0.00 -0.04 2.09 1.88 2drqA1 GLU 13 HB3 -0.06 -0.01 -0.09 -0.04 1.99 1.79 2drqA1 GLU 13 HG2 -0.05 0.06 -0.03 -0.04 2.34 2.28 2drqA1 GLU 13 HG3 -0.09 0.15 -0.24 -0.04 2.34 2.12 2drqA1 TYR 14 H 0.12 0.23 0.09 -0.55 8.29 8.19 2drqA1 TYR 14 HA 0.01 0.08 0.76 -0.75 4.56 4.66 2drqA1 TYR 14 HB2 0.01 0.16 0.10 -0.04 3.06 3.30 2drqA1 TYR 14 HB3 0.06 -0.02 -0.04 -0.04 2.98 2.94 2drqA1 TYR 14 HD2 0.02 0.04 -0.08 -0.04 7.15 7.09 2drqA1 TYR 14 HE2 -0.27 0.05 -0.08 -0.04 6.85 6.50 2drqA1 ARG 15 H 0.06 0.14 0.16 -0.55 8.46 8.26 2drqA1 ARG 15 HA 0.02 0.03 0.46 -0.75 4.34 4.09 2drqA1 ARG 15 HB2 -0.01 0.04 0.13 -0.04 1.90 2.02 2drqA1 ARG 15 HB3 -0.00 0.01 0.14 -0.04 1.80 1.90 2drqA1 ARG 15 HG2 -0.07 -0.06 -0.40 -0.04 1.67 1.10 2drqA1 ARG 15 HG3 -0.04 0.01 -0.05 -0.04 1.67 1.55 2drqA1 ARG 15 HD2 -0.10 -0.00 -0.02 -0.04 3.22 3.06 2drqA1 ARG 15 HD3 -0.12 0.00 -0.05 -0.04 3.22 3.02 2drqA1 ASN 16 H 0.03 0.17 0.09 -0.55 8.53 8.28 2drqA1 ASN 16 HA 0.08 0.17 0.46 -0.75 4.76 4.70 2drqA1 ASN 16 HB2 0.09 0.18 0.05 -0.04 2.88 3.15 2drqA1 ASN 16 HB3 0.07 -0.09 0.22 -0.04 2.79 2.95 2drqA1 ASN 16 HD21 0.16 -0.05 0.03 -0.04 7.03 7.13 2drqA1 ASN 16 HD22 0.11 0.04 0.05 -0.04 7.74 7.90 2drqA1 LEU 17 H -0.09 0.44 -0.10 -0.55 8.37 8.08 2drqA1 LEU 17 HA -0.26 0.02 0.41 -0.75 4.35 3.76 2drqA1 LEU 17 HB2 -0.22 0.02 0.04 -0.04 1.64 1.44 2drqA1 LEU 17 HB3 -0.31 0.06 0.09 -0.04 1.64 1.44 2drqA1 LEU 17 HG -0.80 -0.00 -0.14 -0.04 1.64 0.66 2drqA1 LEU 17 HD13 -0.79 -0.01 -0.00 -0.04 0.93 0.09 2drqA1 LEU 17 HD23 -0.17 0.02 -0.19 -0.04 0.89 0.51 2drqA1 PHE 18 H -0.06 0.55 -0.01 -0.55 8.34 8.28 2drqA1 PHE 18 HA 0.20 0.08 0.37 -0.75 4.62 4.52 2drqA1 PHE 18 HB2 0.12 -0.02 0.01 -0.04 3.15 3.22 2drqA1 PHE 18 HB3 0.06 -0.04 -0.12 -0.04 3.06 2.92 2drqA1 PHE 18 HD2 0.05 -0.01 -0.13 -0.04 7.28 7.15 2drqA1 PHE 18 HE2 0.25 0.10 -0.04 -0.04 7.38 7.65 2drqA1 PHE 18 HZ 0.25 0.02 -0.12 -0.04 7.32 7.43 2drqA1 LYS 19 H 0.20 0.12 -0.35 -0.55 8.42 7.84 2drqA1 LYS 19 HA 0.13 0.24 0.35 -0.75 4.32 4.29 2drqA1 LYS 19 HB2 0.12 -0.04 0.04 -0.04 1.87 1.94 2drqA1 LYS 19 HB3 0.08 0.11 0.14 -0.04 1.79 2.08 2drqA1 LYS 19 HG2 0.05 0.02 -0.16 -0.04 1.46 1.33 2drqA1 LYS 19 HG3 0.05 0.01 -0.02 -0.04 1.46 1.46 2drqA1 LYS 19 HD2 0.07 -0.07 0.01 -0.04 1.69 1.66 2drqA1 LYS 19 HD3 0.06 0.03 0.02 -0.04 1.68 1.75 2drqA1 LYS 19 HE2 0.03 0.00 -0.01 -0.04 2.99 2.98 2drqA1 LYS 19 HE3 0.04 -0.07 0.03 -0.04 2.99 2.94 2drqA1 GLU 20 H 0.01 0.54 -0.01 -0.55 8.60 8.59 2drqA1 GLU 20 HA 0.03 0.01 0.46 -0.75 4.29 4.03 2drqA1 GLU 20 HB2 -0.22 0.06 0.08 -0.04 2.09 1.97 2drqA1 GLU 20 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 2drqA1 GLU 20 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.28 2drqA1 GLU 20 HG3 -0.04 0.25 0.04 -0.04 2.34 2.55 2drqA1 PHE 21 H 0.14 0.43 -0.47 -0.55 8.34 7.88 2drqA1 PHE 21 HA 0.01 0.10 0.71 -0.75 4.62 4.68 2drqA1 PHE 21 HB2 0.22 0.10 0.12 -0.04 3.15 3.55 2drqA1 PHE 21 HB3 0.11 -0.08 0.14 -0.04 3.06 3.19 2drqA1 PHE 21 HD2 0.08 0.03 -0.12 -0.04 7.28 7.24 2drqA1 PHE 21 HE2 0.03 0.05 -0.15 -0.04 7.38 7.27 2drqA1 PHE 21 HZ 0.02 0.11 -0.01 -0.04 7.32 7.40 2drqA1 GLY 22 H 0.09 0.50 -0.33 -0.55 8.43 8.15 2drqA1 GLY 22 HA2 -0.05 -0.02 0.21 -0.51 4.01 3.65 2drqA1 GLY 22 HA3 -0.16 0.08 0.44 -0.51 4.01 3.87 2drqA1 TYR 23 H 0.07 0.48 -0.04 -0.55 8.29 8.25 2drqA1 TYR 23 HA -0.29 0.04 0.61 -0.75 4.56 4.16 2drqA1 TYR 23 HB2 -0.20 -0.03 -0.19 -0.04 3.06 2.60 2drqA1 TYR 23 HB3 -0.68 -0.06 -0.06 -0.04 2.98 2.13 2drqA1 TYR 23 HD2 -0.71 0.05 -0.02 -0.04 7.15 6.43 2drqA1 TYR 23 HE2 -0.58 -0.00 -0.09 -0.04 6.85 6.13 2drqA1 SER 24 H -0.03 0.09 0.14 -0.55 8.46 8.11 2drqA1 SER 24 HA 0.02 0.20 0.51 -0.75 4.49 4.46 2drqA1 SER 24 HB2 0.03 -0.02 0.15 -0.04 3.95 4.07 2drqA1 SER 24 HB3 0.00 0.15 0.14 -0.04 3.93 4.18 2drqA1 GLU 25 H 0.05 0.20 0.18 -0.55 8.60 8.49 2drqA1 GLU 25 HA 0.09 0.14 0.46 -0.75 4.29 4.22 2drqA1 GLU 25 HB2 0.06 0.07 0.10 -0.04 2.09 2.28 2drqA1 GLU 25 HB3 0.05 0.07 0.16 -0.04 1.99 2.23 2drqA1 GLU 25 HG2 0.04 -0.03 0.12 -0.04 2.34 2.42 2drqA1 GLU 25 HG3 0.05 0.00 -0.09 -0.04 2.34 2.26 2drqA1 ALA 26 H 0.06 0.08 -0.11 -0.55 8.40 7.88 2drqA1 ALA 26 HA 0.06 0.14 0.45 -0.75 4.34 4.23 2drqA1 ALA 26 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 2drqA1 GLU 27 H 0.10 0.05 -0.22 -0.55 8.60 7.98 2drqA1 GLU 27 HA 0.15 0.08 0.44 -0.75 4.29 4.21 2drqA1 GLU 27 HB2 0.18 -0.01 0.09 -0.04 2.09 2.31 2drqA1 GLU 27 HB3 0.49 0.08 0.01 -0.04 1.99 2.53 2drqA1 GLU 27 HG2 0.11 -0.09 0.03 -0.04 2.34 2.35 2drqA1 GLU 27 HG3 0.17 0.06 0.03 -0.04 2.34 2.56 2drqA1 ILE 28 H 0.16 0.48 -0.27 -0.55 8.25 8.07 2drqA1 ILE 28 HA 0.24 0.06 0.43 -0.75 4.18 4.17 2drqA1 ILE 28 HB 0.14 0.10 0.11 -0.04 1.89 2.20 2drqA1 ILE 28 HG12 0.09 -0.04 -0.10 -0.04 1.49 1.40 2drqA1 ILE 28 HG13 0.09 -0.01 -0.14 -0.04 1.21 1.11 2drqA1 ILE 28 HG23 0.22 0.00 -0.13 -0.04 0.93 0.97 2drqA1 ILE 28 HD13 0.18 -0.02 -0.33 -0.04 0.88 0.67 2drqA1 GLN 29 H 0.10 0.52 -0.09 -0.55 8.47 8.44 2drqA1 GLN 29 HA 0.07 0.06 0.38 -0.75 4.36 4.11 2drqA1 GLN 29 HB2 0.06 0.04 0.12 -0.04 2.15 2.33 2drqA1 GLN 29 HB3 0.06 0.04 0.18 -0.04 2.02 2.26 2drqA1 GLN 29 HG2 0.04 -0.02 -0.27 -0.04 2.40 2.10 2drqA1 GLN 29 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 2drqA1 GLN 29 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 2drqA1 GLN 29 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 2drqA1 GLU 30 H 0.06 0.44 -0.26 -0.55 8.60 8.30 2drqA1 GLU 30 HA 0.03 0.01 0.39 -0.75 4.29 3.96 2drqA1 GLU 30 HB2 0.04 0.05 0.12 -0.04 2.09 2.26 2drqA1 GLU 30 HB3 0.04 0.11 0.15 -0.04 1.99 2.25 2drqA1 GLU 30 HG2 -0.01 -0.00 -0.19 -0.04 2.34 2.10 2drqA1 GLU 30 HG3 0.02 -0.04 0.03 -0.04 2.34 2.30 2drqA1 ARG 31 H -0.01 0.52 -0.20 -0.55 8.46 8.21 2drqA1 ARG 31 HA -0.16 -0.01 0.36 -0.75 4.34 3.78 2drqA1 ARG 31 HB2 -0.36 0.14 0.17 -0.04 1.90 1.80 2drqA1 ARG 31 HB3 -0.27 0.08 0.14 -0.04 1.80 1.70 2drqA1 ARG 31 HG2 -1.37 0.02 -0.01 -0.04 1.67 0.27 2drqA1 ARG 31 HG3 -0.44 -0.03 -0.08 -0.04 1.67 1.07 2drqA1 ARG 31 HD2 -0.31 -0.09 0.06 -0.04 3.22 2.84 2drqA1 ARG 31 HD3 -0.62 -0.01 0.02 -0.04 3.22 2.57 2drqA1 VAL 32 H 0.02 0.55 -0.16 -0.55 8.24 8.10 2drqA1 VAL 32 HA 0.10 0.01 0.43 -0.75 4.13 3.92 2drqA1 VAL 32 HB 0.07 0.08 0.13 -0.04 2.12 2.36 2drqA1 VAL 32 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.85 2drqA1 VAL 32 HG23 0.16 0.04 -0.03 -0.04 0.95 1.08 2drqA1 LYS 33 H 0.05 0.51 -0.11 -0.55 8.42 8.32 2drqA1 LYS 33 HA 0.12 0.02 0.43 -0.75 4.32 4.13 2drqA1 LYS 33 HB2 0.03 0.02 0.12 -0.04 1.87 2.01 2drqA1 LYS 33 HB3 0.04 0.10 0.19 -0.04 1.79 2.08 2drqA1 LYS 33 HG2 0.08 -0.01 -0.18 -0.04 1.46 1.30 2drqA1 LYS 33 HG3 0.12 -0.05 0.03 -0.04 1.46 1.52 2drqA1 LYS 33 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2drqA1 LYS 33 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2drqA1 LYS 33 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.99 2drqA1 LYS 33 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.97 2drqA1 ASP 34 H 0.02 0.83 -0.02 -0.55 8.40 8.69 2drqA1 ASP 34 HA 0.03 -0.04 0.39 -0.75 4.63 4.25 2drqA1 ASP 34 HB2 -0.06 0.09 0.12 -0.04 2.71 2.82 2drqA1 ASP 34 HB3 -0.05 -0.05 -0.02 -0.04 2.70 2.53 2drqA1 THR 35 H 0.04 0.54 -0.30 -0.55 8.28 8.01 2drqA1 THR 35 HA -0.06 -0.00 0.43 -0.75 4.39 4.00 2drqA1 THR 35 HB 0.14 0.11 0.17 -0.04 4.32 4.71 2drqA1 THR 35 HG23 0.14 -0.03 -0.11 -0.04 1.22 1.18 2drqA1 TRP 36 H 0.26 0.62 -0.03 -0.55 7.97 8.27 2drqA1 TRP 36 HA 0.07 -0.03 0.43 -0.75 4.62 4.35 2drqA1 TRP 36 HB2 -0.04 0.01 0.10 -0.04 3.23 3.26 2drqA1 TRP 36 HB3 -0.02 0.16 0.21 -0.04 3.23 3.54 2drqA1 TRP 36 HD1 -0.02 0.02 -0.12 -0.04 7.22 7.06 2drqA1 TRP 36 HE1 -0.07 -0.02 -0.10 -0.04 10.20 9.97 2drqA1 TRP 36 HE3 -0.29 0.01 -0.03 -0.04 7.59 7.23 2drqA1 TRP 36 HZ2 -0.31 -0.04 -0.06 -0.04 7.44 6.99 2drqA1 TRP 36 HZ3 -0.95 -0.06 -0.24 -0.04 7.13 5.84 2drqA1 TRP 36 HH2 -0.84 -0.07 -0.09 -0.04 7.19 6.15 2drqA1 GLU 37 H 0.16 0.65 -0.13 -0.55 8.60 8.73 2drqA1 GLU 37 HA -0.11 -0.04 0.35 -0.75 4.29 3.74 2drqA1 GLU 37 HB2 0.04 0.11 0.12 -0.04 2.09 2.33 2drqA1 GLU 37 HB3 0.01 -0.08 0.01 -0.04 1.99 1.90 2drqA1 GLU 37 HG2 0.26 0.18 0.03 -0.04 2.34 2.77 2drqA1 GLU 37 HG3 0.11 -0.04 -0.03 -0.04 2.34 2.33 2drqA1 GLN 38 H -0.05 0.63 -0.10 -0.55 8.47 8.40 2drqA1 GLN 38 HA -0.10 0.02 0.51 -0.75 4.36 4.03 2drqA1 GLN 38 HB2 -0.12 0.07 0.16 -0.04 2.15 2.22 2drqA1 GLN 38 HB3 -0.13 0.00 0.06 -0.04 2.02 1.92 2drqA1 GLN 38 HG2 -0.07 -0.07 0.03 -0.04 2.40 2.24 2drqA1 GLN 38 HG3 -0.07 0.23 0.10 -0.04 2.39 2.62 2drqA1 GLN 38 HE21 -0.16 -0.09 -0.03 -0.04 6.97 6.66 2drqA1 GLN 38 HE22 -0.12 0.08 -0.19 -0.04 7.69 7.41 2drqA1 LEU 39 H -0.14 0.33 -0.34 -0.55 8.37 7.67 2drqA1 LEU 39 HA -0.23 0.17 0.86 -0.75 4.35 4.40 2drqA1 LEU 39 HB2 -0.03 0.13 0.16 -0.04 1.64 1.86 2drqA1 LEU 39 HB3 -0.35 -0.14 -0.02 -0.04 1.64 1.08 2drqA1 LEU 39 HG -0.15 -0.10 -0.04 -0.04 1.64 1.31 2drqA1 LEU 39 HD13 -0.15 0.08 -0.12 -0.04 0.93 0.70 2drqA1 LEU 39 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2drqA1 PHE 40 H -0.32 0.62 0.20 -0.55 8.34 8.28 2drqA1 PHE 40 HA -0.27 0.06 0.86 -0.75 4.62 4.52 2drqA1 PHE 40 HB2 -1.83 0.14 0.04 -0.04 3.15 1.46 2drqA1 PHE 40 HB3 -0.80 -0.07 0.04 -0.04 3.06 2.18 2drqA1 PHE 40 HD2 -1.03 0.06 -0.01 -0.04 7.28 6.25 2drqA1 PHE 40 HE2 -0.32 -0.02 -0.08 -0.04 7.38 6.91 2drqA1 PHE 40 HZ -0.06 -0.05 -0.05 -0.04 7.32 7.13 2drqA1 GLY 41 H -0.20 0.41 0.05 -0.55 8.43 8.15 2drqA1 GLY 41 HA2 -0.04 0.03 0.57 -0.51 4.01 4.06 2drqA1 GLY 41 HA3 -0.07 0.05 0.40 -0.51 4.01 3.89 2drqA1 ASP 42 H -0.04 0.09 0.07 -0.55 8.40 7.97 2drqA1 ASP 42 HA -0.12 0.29 0.62 -0.75 4.63 4.67 2drqA1 ASP 42 HB2 -0.05 -0.01 0.16 -0.04 2.71 2.78 2drqA1 ASP 42 HB3 -0.05 0.02 0.02 -0.04 2.70 2.64 2drqA1 ASN 43 H -0.11 0.43 -0.56 -0.55 8.53 7.75 2drqA1 ASN 43 HA -0.05 0.15 0.81 -0.75 4.76 4.92 2drqA1 ASN 43 HB2 -0.05 -0.08 -0.13 -0.04 2.88 2.59 2drqA1 ASN 43 HB3 -0.07 0.09 0.11 -0.04 2.79 2.88 2drqA1 ASN 43 HD21 -0.03 -0.05 -0.00 -0.04 7.03 6.91 2drqA1 ASN 43 HD22 -0.03 0.04 0.02 -0.04 7.74 7.73 2drqA1 PRO 44 HA -0.05 0.24 0.23 -0.51 4.44 4.35 2drqA1 PRO 44 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 2drqA1 PRO 44 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 2drqA1 PRO 44 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.03 2drqA1 PRO 44 HG3 -0.00 0.01 0.03 -0.04 2.03 2.02 2drqA1 PRO 44 HD2 -0.03 0.11 0.16 -0.04 3.68 3.88 2drqA1 PRO 44 HD3 -0.04 0.13 -0.09 -0.04 3.65 3.61 2drqA1 LYS 47 HA -0.24 0.07 0.48 -0.75 4.32 3.88 2drqA1 LYS 47 HB2 -0.20 0.14 -0.05 -0.04 1.87 1.71 2drqA1 LYS 47 HB3 -0.15 -0.19 -0.22 -0.04 1.79 1.18 2drqA1 LYS 47 HG2 -0.74 -0.13 -0.43 -0.04 1.46 0.12 2drqA1 LYS 47 HG3 -0.49 0.14 -0.05 -0.04 1.46 1.02 2drqA1 LYS 47 HD2 -0.22 -0.13 -0.33 -0.04 1.69 0.97 2drqA1 LYS 47 HD3 -0.43 -0.12 -0.19 -0.04 1.68 0.90 2drqA1 LYS 47 HE2 -0.61 0.36 0.02 -0.04 2.99 2.72 2drqA1 LYS 47 HE3 -0.26 0.12 -0.01 -0.04 2.99 2.80 2drqA1 ILE 48 H -0.38 0.55 0.40 -0.55 8.25 8.27 2drqA1 ILE 48 HA 0.03 0.15 0.95 -0.75 4.18 4.55 2drqA1 ILE 48 HB 0.10 -0.15 0.13 -0.04 1.89 1.92 2drqA1 ILE 48 HG12 -0.35 0.10 0.08 -0.04 1.49 1.28 2drqA1 ILE 48 HG13 -0.45 0.02 -0.16 -0.04 1.21 0.58 2drqA1 ILE 48 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 2drqA1 ILE 48 HD13 -0.12 -0.04 -0.10 -0.04 0.88 0.58 2drqA1 TYR 49 H -0.52 0.39 0.33 -0.55 8.29 7.94 2drqA1 TYR 49 HA -0.34 0.21 1.04 -0.75 4.56 4.72 2drqA1 TYR 49 HB2 -0.98 -0.09 -0.04 -0.04 3.06 1.91 2drqA1 TYR 49 HB3 -1.04 0.10 0.17 -0.04 2.98 2.17 2drqA1 TYR 49 HD2 -0.16 0.08 -0.15 -0.04 7.15 6.87 2drqA1 TYR 49 HE2 0.03 -0.02 -0.17 -0.04 6.85 6.65 2drqA1 TYR 50 H -0.89 0.53 0.28 -0.55 8.29 7.66 2drqA1 TYR 50 HA -0.57 0.15 0.82 -0.75 4.56 4.20 2drqA1 TYR 50 HB2 -1.26 -0.05 0.02 -0.04 3.06 1.73 2drqA1 TYR 50 HB3 -0.59 0.05 -0.09 -0.04 2.98 2.30 2drqA1 TYR 50 HD2 -0.27 0.01 -0.19 -0.04 7.15 6.66 2drqA1 TYR 50 HE2 -0.11 -0.01 -0.18 -0.04 6.85 6.52 2drqA1 GLU 51 H -0.40 0.17 0.12 -0.55 8.60 7.95 2drqA1 GLU 51 HA -0.29 0.13 0.77 -0.75 4.29 4.14 2drqA1 GLU 51 HB2 -0.13 0.00 0.08 -0.04 2.09 2.00 2drqA1 GLU 51 HB3 -0.06 -0.01 -0.05 -0.04 1.99 1.82 2drqA1 GLU 51 HG2 0.05 0.11 -0.05 -0.04 2.34 2.41 2drqA1 GLU 51 HG3 0.11 0.01 0.03 -0.04 2.34 2.45 2drqA1 VAL 52 H 0.01 0.74 0.15 -0.55 8.24 8.58 2drqA1 VAL 52 HA 0.03 0.10 0.78 -0.75 4.13 4.29 2drqA1 VAL 52 HB 0.20 -0.09 -0.20 -0.04 2.12 1.99 2drqA1 VAL 52 HG13 0.18 -0.01 -0.18 -0.04 0.97 0.91 2drqA1 VAL 52 HG23 0.14 0.03 -0.34 -0.04 0.95 0.74 2drqA1 GLY 53 H 0.04 0.13 0.07 -0.55 8.43 8.14 2drqA1 GLY 53 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 2drqA1 GLY 53 HA3 0.06 -0.01 0.44 -0.51 4.01 3.98 2drqA1 ASP 54 H 0.05 0.10 0.19 -0.55 8.40 8.19 2drqA1 ASP 54 HA 0.04 0.20 0.74 -0.75 4.63 4.86 2drqA1 ASP 54 HB2 0.03 -0.02 0.10 -0.04 2.71 2.79 2drqA1 ASP 54 HB3 0.03 0.03 0.09 -0.04 2.70 2.81 2drqA1 ASP 55 H 0.09 0.06 0.02 -0.55 8.40 8.02 2drqA1 ASP 55 HA 0.10 0.24 0.91 -0.75 4.63 5.12 2drqA1 ASP 55 HB2 0.11 0.03 0.09 -0.04 2.71 2.90 2drqA1 ASP 55 HB3 0.06 -0.02 -0.22 -0.04 2.70 2.49 2drqA1 LEU 56 H 0.14 0.39 0.14 -0.55 8.37 8.50 2drqA1 LEU 56 HA 0.28 0.33 1.04 -0.75 4.35 5.24 2drqA1 LEU 56 HB2 0.24 0.04 0.01 -0.04 1.64 1.89 2drqA1 LEU 56 HB3 0.53 -0.01 0.06 -0.04 1.64 2.19 2drqA1 LEU 56 HG 0.15 -0.14 -0.41 -0.04 1.64 1.20 2drqA1 LEU 56 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 2drqA1 LEU 56 HD23 0.19 0.04 -0.06 -0.04 0.89 1.02 2drqA1 GLY 57 H 0.34 0.40 0.15 -0.55 8.43 8.77 2drqA1 GLY 57 HA2 -0.16 0.19 0.52 -0.51 4.01 4.05 2drqA1 GLY 57 HA3 0.12 0.01 0.29 -0.51 4.01 3.92 2drqA1 TYR 58 H -0.63 0.57 0.29 -0.55 8.29 7.97 2drqA1 TYR 58 HA -0.18 0.07 0.60 -0.75 4.56 4.30 2drqA1 TYR 58 HB2 -0.77 -0.00 0.02 -0.04 3.06 2.27 2drqA1 TYR 58 HB3 -1.48 0.10 -0.13 -0.04 2.98 1.42 2drqA1 TYR 58 HD2 -0.49 -0.02 -0.49 -0.04 7.15 6.10 2drqA1 TYR 58 HE2 -0.19 -0.01 -0.18 -0.04 6.85 6.43 2drqA1 LEU 59 H 0.05 0.09 0.10 -0.55 8.37 8.06 2drqA1 LEU 59 HA 0.05 0.46 1.09 -0.75 4.35 5.20 2drqA1 LEU 59 HB2 0.12 -0.14 -0.10 -0.04 1.64 1.48 2drqA1 LEU 59 HB3 0.16 -0.03 -0.08 -0.04 1.64 1.65 2drqA1 LEU 59 HG -0.06 0.12 -0.16 -0.04 1.64 1.50 2drqA1 LEU 59 HD13 0.19 -0.01 -0.17 -0.04 0.93 0.90 2drqA1 LEU 59 HD23 0.14 0.05 -0.04 -0.04 0.89 1.00 2drqA1 LEU 60 H 0.14 0.75 0.25 -0.55 8.37 8.96 2drqA1 LEU 60 HA -0.12 0.16 0.81 -0.75 4.35 4.45 2drqA1 LEU 60 HB2 0.07 0.01 -0.15 -0.04 1.64 1.54 2drqA1 LEU 60 HB3 0.10 0.07 0.02 -0.04 1.64 1.78 2drqA1 LEU 60 HG -0.10 -0.08 -0.65 -0.04 1.64 0.76 2drqA1 LEU 60 HD13 -0.16 0.03 -0.25 -0.04 0.93 0.50 2drqA1 LEU 60 HD23 -0.27 0.01 -0.14 -0.04 0.89 0.45 2drqA1 ASP 61 H -0.33 0.76 0.33 -0.55 8.40 8.62 2drqA1 ASP 61 HA -0.72 0.01 0.76 -0.75 4.63 3.92 2drqA1 ASP 61 HB2 -0.65 0.00 0.12 -0.04 2.71 2.14 2drqA1 ASP 61 HB3 -0.24 0.02 0.23 -0.04 2.70 2.66 2drqA1 THR 62 H 0.05 0.21 0.23 -0.55 8.28 8.22 2drqA1 THR 62 HA -0.01 0.10 0.27 -0.75 4.39 4.00 2drqA1 THR 62 HB 0.06 0.02 0.11 -0.04 4.32 4.47 2drqA1 THR 62 HG23 0.10 0.11 0.09 -0.04 1.22 1.48 2drqA1 GLY 63 H 0.10 -0.17 -0.14 -0.55 8.43 7.68 2drqA1 GLY 63 HA2 0.06 0.16 0.50 -0.51 4.01 4.22 2drqA1 GLY 63 HA3 0.11 -0.09 0.36 -0.51 4.01 3.88 2drqA1 ASN 64 H 0.02 -0.02 -0.09 -0.55 8.53 7.89 2drqA1 ASN 64 HA 0.02 0.21 0.57 -0.75 4.76 4.82 2drqA1 ASN 64 HB2 0.00 -0.08 0.04 -0.04 2.88 2.80 2drqA1 ASN 64 HB3 0.02 0.05 0.07 -0.04 2.79 2.89 2drqA1 ASN 64 HD21 0.15 0.01 -0.03 -0.04 7.03 7.12 2drqA1 ASN 64 HD22 0.11 -0.07 0.01 -0.04 7.74 7.75 2drqA1 LEU 65 H -0.04 0.22 -0.43 -0.55 8.37 7.57 2drqA1 LEU 65 HA -0.08 0.06 0.26 -0.75 4.35 3.83 2drqA1 LEU 65 HB2 -0.04 0.08 -0.01 -0.04 1.64 1.63 2drqA1 LEU 65 HB3 -0.06 -0.06 0.18 -0.04 1.64 1.66 2drqA1 LEU 65 HG -0.02 0.08 -0.17 -0.04 1.64 1.48 2drqA1 LEU 65 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2drqA1 LEU 65 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 2drqA1 ASP 66 H -0.14 0.12 -0.05 -0.55 8.40 7.79 2drqA1 ASP 66 HA -0.16 0.22 0.77 -0.75 4.63 4.71 2drqA1 ASP 66 HB2 -0.21 0.11 0.07 -0.04 2.71 2.64 2drqA1 ASP 66 HB3 -0.15 0.14 -0.23 -0.04 2.70 2.42 2drqA1 VAL 67 H -0.18 0.86 0.27 -0.55 8.24 8.65 2drqA1 VAL 67 HA -0.24 0.18 1.00 -0.75 4.13 4.31 2drqA1 VAL 67 HB -0.21 0.02 0.02 -0.04 2.12 1.92 2drqA1 VAL 67 HG13 -0.52 0.04 -0.08 -0.04 0.97 0.37 2drqA1 VAL 67 HG23 -0.78 0.02 -0.26 -0.04 0.95 -0.11 2drqA1 ARG 68 H -0.12 0.16 0.21 -0.55 8.46 8.15 2drqA1 ARG 68 HA -0.03 0.51 1.07 -0.75 4.34 5.14 2drqA1 ARG 68 HB2 0.02 -0.10 0.14 -0.04 1.90 1.93 2drqA1 ARG 68 HB3 0.18 -0.14 0.11 -0.04 1.80 1.90 2drqA1 ARG 68 HG2 0.24 0.08 0.02 -0.04 1.67 1.96 2drqA1 ARG 68 HG3 -0.15 0.01 -0.20 -0.04 1.67 1.29 2drqA1 ARG 68 HD2 -0.08 -0.04 -0.01 -0.04 3.22 3.05 2drqA1 ARG 68 HD3 0.26 -0.02 -0.01 -0.04 3.22 3.41 2drqA1 THR 69 H 0.20 0.66 0.32 -0.55 8.28 8.91 2drqA1 THR 69 HA 0.24 0.09 0.48 -0.75 4.39 4.44 2drqA1 THR 69 HB 0.20 -0.06 0.03 -0.04 4.32 4.45 2drqA1 THR 69 HG23 0.43 0.08 -0.11 -0.04 1.22 1.58 2drqA1 GLU 70 H 0.05 0.14 -0.11 -0.55 8.60 8.13 2drqA1 GLU 70 HA -0.43 0.11 0.46 -0.75 4.29 3.66 2drqA1 GLU 70 HB2 -0.08 0.01 0.06 -0.04 2.09 2.04 2drqA1 GLU 70 HB3 0.06 -0.06 0.05 -0.04 1.99 2.00 2drqA1 GLU 70 HG2 -0.57 0.03 -0.33 -0.04 2.34 1.44 2drqA1 GLU 70 HG3 -0.41 0.05 -0.05 -0.04 2.34 1.88 2drqA1 GLY 71 H 0.04 0.11 -0.23 -0.55 8.43 7.81 2drqA1 GLY 71 HA2 0.25 0.07 0.34 -0.51 4.01 4.16 2drqA1 GLY 71 HA3 0.25 0.06 0.25 -0.51 4.01 4.06 2drqA1 MET 72 H 0.07 0.57 0.04 -0.55 8.47 8.60 2drqA1 MET 72 HA 0.18 0.01 0.43 -0.75 4.52 4.38 2drqA1 MET 72 HB2 0.36 -0.02 0.11 -0.04 2.15 2.56 2drqA1 MET 72 HB3 0.41 0.04 -0.03 -0.04 2.03 2.41 2drqA1 MET 72 HG2 0.09 0.12 -0.01 -0.04 2.63 2.78 2drqA1 MET 72 HG3 0.24 0.05 -0.09 -0.04 2.56 2.72 2drqA1 MET 72 HE3 -0.04 0.07 0.09 -0.04 2.10 2.18 2drqA1 SER 73 H -0.24 0.60 -0.07 -0.55 8.46 8.21 2drqA1 SER 73 HA -0.01 0.03 0.42 -0.75 4.49 4.17 2drqA1 SER 73 HB2 -0.30 -0.12 -0.05 -0.04 3.95 3.43 2drqA1 SER 73 HB3 -1.77 -0.01 0.15 -0.04 3.93 2.26 2drqA1 TYR 74 H -0.03 0.50 -0.19 -0.55 8.29 8.02 2drqA1 TYR 74 HA 0.31 0.02 0.49 -0.75 4.56 4.63 2drqA1 TYR 74 HB2 0.07 0.09 0.20 -0.04 3.06 3.37 2drqA1 TYR 74 HB3 -0.03 -0.03 -0.06 -0.04 2.98 2.82 2drqA1 TYR 74 HD2 -0.26 -0.05 -0.05 -0.04 7.15 6.74 2drqA1 TYR 74 HE2 -0.48 -0.02 -0.06 -0.04 6.85 6.25 2drqA1 GLY 75 H 0.26 0.71 -0.12 -0.55 8.43 8.73 2drqA1 GLY 75 HA2 0.38 -0.00 0.35 -0.51 4.01 4.22 2drqA1 GLY 75 HA3 0.26 0.05 0.25 -0.51 4.01 4.06 2drqA1 MET 76 H 0.18 0.57 -0.14 -0.55 8.47 8.53 2drqA1 MET 76 HA -0.06 -0.01 0.48 -0.75 4.52 4.18 2drqA1 MET 76 HB2 0.06 0.08 0.12 -0.04 2.15 2.37 2drqA1 MET 76 HB3 -0.52 -0.04 -0.04 -0.04 2.03 1.39 2drqA1 MET 76 HG2 -0.80 0.03 0.04 -0.04 2.63 1.85 2drqA1 MET 76 HG3 0.01 0.02 -0.01 -0.04 2.56 2.53 2drqA1 MET 76 HE3 -0.55 -0.00 -0.05 -0.04 2.10 1.46 2drqA1 MET 77 H 0.34 0.58 -0.14 -0.55 8.47 8.70 2drqA1 MET 77 HA 0.40 -0.01 0.44 -0.75 4.52 4.59 2drqA1 MET 77 HB2 0.62 0.02 0.13 -0.04 2.15 2.88 2drqA1 MET 77 HB3 0.68 0.08 0.19 -0.04 2.03 2.94 2drqA1 MET 77 HG2 0.67 -0.04 -0.03 -0.04 2.63 3.19 2drqA1 MET 77 HG3 0.37 0.01 -0.21 -0.04 2.56 2.69 2drqA1 MET 77 HE3 0.08 -0.00 -0.07 -0.04 2.10 2.07 2drqA1 MET 78 H 0.33 0.74 -0.06 -0.55 8.47 8.94 2drqA1 MET 78 HA 0.14 0.01 0.40 -0.75 4.52 4.32 2drqA1 MET 78 HB2 0.27 0.09 0.13 -0.04 2.15 2.60 2drqA1 MET 78 HB3 0.23 -0.03 -0.05 -0.04 2.03 2.14 2drqA1 MET 78 HG2 -0.10 -0.04 -0.04 -0.04 2.63 2.41 2drqA1 MET 78 HG3 -0.06 0.03 0.02 -0.04 2.56 2.51 2drqA1 MET 78 HE3 -0.94 -0.02 0.01 -0.04 2.10 1.11 2drqA1 ALA 79 H 0.23 0.67 -0.14 -0.55 8.40 8.61 2drqA1 ALA 79 HA 0.01 0.01 0.32 -0.75 4.34 3.92 2drqA1 ALA 79 HB3 0.29 0.03 0.05 -0.04 1.41 1.74 2drqA1 VAL 80 H 0.35 0.62 -0.15 -0.55 8.24 8.51 2drqA1 VAL 80 HA 0.11 -0.05 0.53 -0.75 4.13 3.97 2drqA1 VAL 80 HB 0.03 -0.03 0.06 -0.04 2.12 2.13 2drqA1 VAL 80 HG13 0.24 0.05 0.07 -0.04 0.97 1.29 2drqA1 VAL 80 HG23 -1.13 -0.03 -0.19 -0.04 0.95 -0.44 2drqA1 GLN 81 H 0.08 0.54 -0.13 -0.55 8.47 8.41 2drqA1 GLN 81 HA 0.12 0.02 0.44 -0.75 4.36 4.20 2drqA1 GLN 81 HB2 0.00 0.09 0.17 -0.04 2.15 2.38 2drqA1 GLN 81 HB3 0.05 0.08 0.11 -0.04 2.02 2.21 2drqA1 GLN 81 HG2 0.19 0.17 0.06 -0.04 2.40 2.78 2drqA1 GLN 81 HG3 -0.26 -0.11 0.02 -0.04 2.39 1.99 2drqA1 GLN 81 HE21 0.39 0.55 0.07 -0.04 6.97 7.94 2drqA1 GLN 81 HE22 0.75 -0.08 -0.02 -0.04 7.69 8.30 2drqA1 MET 82 H -0.18 0.27 -0.42 -0.55 8.47 7.60 2drqA1 MET 82 HA -0.29 0.14 0.58 -0.75 4.52 4.20 2drqA1 MET 82 HB2 -0.87 -0.01 0.03 -0.04 2.15 1.25 2drqA1 MET 82 HB3 -1.06 -0.07 0.07 -0.04 2.03 0.94 2drqA1 MET 82 HG2 -0.37 0.12 -0.04 -0.04 2.63 2.31 2drqA1 MET 82 HG3 -1.38 -0.09 -0.06 -0.04 2.56 0.99 2drqA1 MET 82 HE3 -0.76 -0.02 -0.03 -0.04 2.10 1.25 2drqA1 ASP 83 H -0.17 0.35 -0.51 -0.55 8.40 7.53 2drqA1 ASP 83 HA 0.18 0.03 0.30 -0.75 4.63 4.39 2drqA1 ASP 83 HB2 -0.16 0.06 -0.13 -0.04 2.71 2.43 2drqA1 ASP 83 HB3 -0.10 0.09 0.23 -0.04 2.70 2.89 2drqA1 ARG 84 H 0.13 0.70 -0.07 -0.55 8.46 8.66 2drqA1 ARG 84 HA -0.13 0.19 0.94 -0.75 4.34 4.59 2drqA1 ARG 84 HB2 -0.05 0.02 0.13 -0.04 1.90 1.97 2drqA1 ARG 84 HB3 0.03 -0.21 0.10 -0.04 1.80 1.67 2drqA1 ARG 84 HG2 -0.38 0.25 -0.42 -0.04 1.67 1.08 2drqA1 ARG 84 HG3 -0.24 -0.03 -0.07 -0.04 1.67 1.29 2drqA1 ARG 84 HD2 -0.11 0.15 0.08 -0.04 3.22 3.30 2drqA1 ARG 84 HD3 -0.12 0.04 -0.03 -0.04 3.22 3.07 2drqA1 LYS 85 H -0.55 0.34 -0.09 -0.55 8.42 7.56 2drqA1 LYS 85 HA -1.28 0.07 0.33 -0.75 4.32 2.69 2drqA1 LYS 85 HB2 -2.37 0.11 0.04 -0.04 1.87 -0.39 2drqA1 LYS 85 HB3 -0.77 0.01 0.05 -0.04 1.79 1.04 2drqA1 LYS 85 HG2 -0.46 -0.04 -0.13 -0.04 1.46 0.78 2drqA1 LYS 85 HG3 -1.01 -0.02 0.03 -0.04 1.46 0.42 2drqA1 LYS 85 HD2 -0.99 0.07 -0.01 -0.04 1.69 0.72 2drqA1 LYS 85 HD3 -0.43 -0.01 -0.03 -0.04 1.68 1.17 2drqA1 LYS 85 HE2 0.16 0.00 -0.02 -0.04 2.99 3.09 2drqA1 LYS 85 HE3 0.02 0.12 -0.03 -0.04 2.99 3.05 2drqA1 ASP 86 H -0.20 0.12 -0.22 -0.55 8.40 7.54 2drqA1 ASP 86 HA -0.06 0.11 0.35 -0.75 4.63 4.27 2drqA1 ASP 86 HB2 0.01 0.08 -0.02 -0.04 2.71 2.74 2drqA1 ASP 86 HB3 -0.07 0.03 0.06 -0.04 2.70 2.67 2drqA1 ILE 87 H 0.04 0.12 -0.27 -0.55 8.25 7.58 2drqA1 ILE 87 HA 0.15 0.08 0.41 -0.75 4.18 4.07 2drqA1 ILE 87 HB 0.11 0.08 0.07 -0.04 1.89 2.11 2drqA1 ILE 87 HG12 -0.03 0.03 -0.07 -0.04 1.49 1.39 2drqA1 ILE 87 HG13 0.10 -0.09 -0.07 -0.04 1.21 1.11 2drqA1 ILE 87 HG23 -0.22 0.00 -0.18 -0.04 0.93 0.49 2drqA1 ILE 87 HD13 0.20 0.02 -0.04 -0.04 0.88 1.02 2drqA1 PHE 88 H 0.24 0.59 -0.09 -0.55 8.34 8.53 2drqA1 PHE 88 HA 0.23 -0.01 0.32 -0.75 4.62 4.41 2drqA1 PHE 88 HB2 0.28 0.07 -0.01 -0.04 3.15 3.44 2drqA1 PHE 88 HB3 0.05 0.07 0.10 -0.04 3.06 3.24 2drqA1 PHE 88 HD2 0.29 0.05 -0.19 -0.04 7.28 7.38 2drqA1 PHE 88 HE2 -0.09 0.02 -0.14 -0.04 7.38 7.13 2drqA1 PHE 88 HZ -0.28 -0.04 -0.34 -0.04 7.32 6.62 2drqA1 ASP 89 H 0.30 0.65 -0.24 -0.55 8.40 8.56 2drqA1 ASP 89 HA 0.79 -0.04 0.30 -0.75 4.63 4.93 2drqA1 ASP 89 HB2 0.10 0.13 0.09 -0.04 2.71 2.99 2drqA1 ASP 89 HB3 0.10 -0.03 -0.03 -0.04 2.70 2.70 2drqA1 ARG 90 H 0.24 0.44 -0.24 -0.55 8.46 8.35 2drqA1 ARG 90 HA 0.27 0.29 0.35 -0.75 4.34 4.49 2drqA1 ARG 90 HB2 0.28 0.08 0.02 -0.04 1.90 2.24 2drqA1 ARG 90 HB3 0.27 -0.10 -0.61 -0.04 1.80 1.32 2drqA1 ARG 90 HG2 0.17 -0.16 -0.45 -0.04 1.67 1.19 2drqA1 ARG 90 HG3 0.16 0.12 -0.05 -0.04 1.67 1.86 2drqA1 ARG 90 HD2 0.23 -0.05 -0.19 -0.04 3.22 3.16 2drqA1 ARG 90 HD3 0.22 0.03 -0.17 -0.04 3.22 3.27 2drqA1 ILE 91 H 0.29 0.58 -0.22 -0.55 8.25 8.35 2drqA1 ILE 91 HA 0.30 0.25 0.44 -0.75 4.18 4.42 2drqA1 ILE 91 HB 0.18 0.14 0.06 -0.04 1.89 2.23 2drqA1 ILE 91 HG12 0.31 -0.11 -0.29 -0.04 1.49 1.37 2drqA1 ILE 91 HG13 0.35 0.07 -0.15 -0.04 1.21 1.44 2drqA1 ILE 91 HG23 0.25 -0.02 -0.12 -0.04 0.93 1.00 2drqA1 ILE 91 HD13 0.19 -0.02 -0.25 -0.04 0.88 0.76 2drqA1 TRP 92 H 0.40 0.73 0.01 -0.55 7.97 8.56 2drqA1 TRP 92 HA 0.04 -0.05 0.38 -0.75 4.62 4.23 2drqA1 TRP 92 HB2 -0.03 0.01 0.06 -0.04 3.23 3.23 2drqA1 TRP 92 HB3 0.33 0.06 0.08 -0.04 3.23 3.66 2drqA1 TRP 92 HD1 0.23 -0.02 -0.18 -0.04 7.22 7.21 2drqA1 TRP 92 HE1 -0.05 0.57 0.02 -0.04 10.20 10.70 2drqA1 TRP 92 HE3 -0.22 -0.02 -0.00 -0.04 7.59 7.31 2drqA1 TRP 92 HZ2 -0.04 -0.00 -0.03 -0.04 7.44 7.32 2drqA1 TRP 92 HZ3 -1.26 -0.04 -0.08 -0.04 7.13 5.70 2drqA1 TRP 92 HH2 0.06 0.01 -0.08 -0.04 7.19 7.14 2drqA1 ASN 93 H 0.40 0.67 -0.18 -0.55 8.53 8.87 2drqA1 ASN 93 HA -0.19 -0.04 0.51 -0.75 4.76 4.29 2drqA1 ASN 93 HB2 0.46 0.15 0.22 -0.04 2.88 3.67 2drqA1 ASN 93 HB3 0.27 0.18 0.28 -0.04 2.79 3.49 2drqA1 ASN 93 HD21 0.14 -0.14 -0.02 -0.04 7.03 6.97 2drqA1 ASN 93 HD22 0.21 0.52 0.09 -0.04 7.74 8.51 2drqA1 TRP 94 H 0.37 0.58 -0.03 -0.55 7.97 8.35 2drqA1 TRP 94 HA 0.02 -0.00 0.48 -0.75 4.62 4.37 2drqA1 TRP 94 HB2 0.15 0.03 0.30 -0.04 3.23 3.66 2drqA1 TRP 94 HB3 0.14 0.07 0.15 -0.04 3.23 3.55 2drqA1 TRP 94 HD1 0.16 -0.09 -0.04 -0.04 7.22 7.21 2drqA1 TRP 94 HE1 0.07 0.05 -0.12 -0.04 10.20 10.16 2drqA1 TRP 94 HE3 0.06 0.01 -0.45 -0.04 7.59 7.17 2drqA1 TRP 94 HZ2 -0.27 0.15 -0.19 -0.04 7.44 7.08 2drqA1 TRP 94 HZ3 -0.02 -0.02 -0.17 -0.04 7.13 6.88 2drqA1 TRP 94 HH2 -0.17 0.06 -0.16 -0.04 7.19 6.88 2drqA1 THR 95 H 0.32 0.64 -0.07 -0.55 8.28 8.62 2drqA1 THR 95 HA 0.37 -0.03 0.47 -0.75 4.39 4.45 2drqA1 THR 95 HB -0.04 0.15 0.16 -0.04 4.32 4.55 2drqA1 THR 95 HG23 -0.31 -0.03 -0.11 -0.04 1.22 0.72 2drqA1 MET 96 H -0.44 0.70 -0.10 -0.55 8.47 8.09 2drqA1 MET 96 HA -0.25 -0.05 0.38 -0.75 4.52 3.84 2drqA1 MET 96 HB2 -0.67 0.15 0.17 -0.04 2.15 1.76 2drqA1 MET 96 HB3 -0.50 -0.03 0.01 -0.04 2.03 1.46 2drqA1 MET 96 HG2 -2.27 0.05 0.03 -0.04 2.63 0.40 2drqA1 MET 96 HG3 -1.30 -0.04 0.01 -0.04 2.56 1.18 2drqA1 MET 96 HE3 -0.69 0.00 -0.00 -0.04 2.10 1.37 2drqA1 LYS 97 H -0.20 0.44 -0.18 -0.55 8.42 7.92 2drqA1 LYS 97 HA -0.19 0.00 0.42 -0.75 4.32 3.80 2drqA1 LYS 97 HB2 -0.18 0.28 0.23 -0.04 1.87 2.15 2drqA1 LYS 97 HB3 -0.37 0.02 0.08 -0.04 1.79 1.49 2drqA1 LYS 97 HG2 -0.19 -0.02 0.02 -0.04 1.46 1.23 2drqA1 LYS 97 HG3 -0.14 -0.04 0.04 -0.04 1.46 1.28 2drqA1 LYS 97 HD2 -0.16 0.01 -0.04 -0.04 1.69 1.46 2drqA1 LYS 97 HD3 -0.12 -0.05 -0.03 -0.04 1.68 1.44 2drqA1 LYS 97 HE2 -0.05 0.07 -0.04 -0.04 2.99 2.93 2drqA1 LYS 97 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.83 2drqA1 ASN 98 H -0.28 0.43 -0.08 -0.55 8.53 8.05 2drqA1 ASN 98 HA -0.31 0.17 0.68 -0.75 4.76 4.55 2drqA1 ASN 98 HB2 -1.18 0.05 0.06 -0.04 2.88 1.77 2drqA1 ASN 98 HB3 -0.72 0.08 0.10 -0.04 2.79 2.21 2drqA1 ASN 98 HD21 -1.24 -0.05 -0.04 -0.04 7.03 5.65 2drqA1 ASN 98 HD22 -3.07 0.03 0.02 -0.04 7.74 4.68 2drqA1 MET 99 H -0.01 0.49 0.14 -0.55 8.47 8.54 2drqA1 MET 99 HA 0.05 0.13 0.83 -0.75 4.52 4.78 2drqA1 MET 99 HB2 0.41 0.06 0.10 -0.04 2.15 2.67 2drqA1 MET 99 HB3 0.34 -0.04 0.00 -0.04 2.03 2.30 2drqA1 MET 99 HG2 0.32 0.04 -0.21 -0.04 2.63 2.74 2drqA1 MET 99 HG3 0.37 0.06 0.01 -0.04 2.56 2.96 2drqA1 MET 99 HE3 0.22 0.00 -0.29 -0.04 2.10 1.99 2drqA1 TYR 100 H 0.07 0.32 0.07 -0.55 8.29 8.21 2drqA1 TYR 100 HA -0.65 0.01 0.32 -0.75 4.56 3.48 2drqA1 TYR 100 HB2 -0.31 -0.08 0.05 -0.04 3.06 2.67 2drqA1 TYR 100 HB3 -0.28 0.23 0.13 -0.04 2.98 3.02 2drqA1 TYR 100 HD2 -0.99 -0.02 -0.20 -0.04 7.15 5.90 2drqA1 TYR 100 HE2 -0.24 0.04 -0.10 -0.04 6.85 6.51 2drqA1 MET 101 H -0.85 0.61 0.38 -0.55 8.47 8.06 2drqA1 MET 101 HA -0.54 0.11 0.86 -0.75 4.52 4.19 2drqA1 MET 101 HB2 -0.39 0.12 0.12 -0.04 2.15 1.95 2drqA1 MET 101 HB3 -0.51 0.01 -0.03 -0.04 2.03 1.46 2drqA1 MET 101 HG2 -0.66 -0.01 0.01 -0.04 2.63 1.93 2drqA1 MET 101 HG3 -0.29 0.11 0.03 -0.04 2.56 2.36 2drqA1 MET 101 HE3 0.10 0.02 -0.49 -0.04 2.10 1.69 2drqA1 THR 102 H -0.42 0.19 0.20 -0.55 8.28 7.70 2drqA1 THR 102 HA -0.32 0.16 0.94 -0.75 4.39 4.41 2drqA1 THR 102 HB -0.12 -0.01 0.13 -0.04 4.32 4.27 2drqA1 THR 102 HG23 -0.06 0.03 -0.10 -0.04 1.22 1.04 2drqA1 GLU 103 H -0.49 0.10 0.10 -0.55 8.60 7.76 2drqA1 GLU 103 HA -0.10 0.25 0.94 -0.75 4.29 4.62 2drqA1 GLU 103 HB2 -0.38 -0.00 0.01 -0.04 2.09 1.67 2drqA1 GLU 103 HB3 0.10 -0.05 0.09 -0.04 1.99 2.09 2drqA1 GLU 103 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 2drqA1 GLU 103 HG3 -0.11 0.08 -0.41 -0.04 2.34 1.86 2drqA1 GLY 104 H 0.10 0.13 0.12 -0.55 8.43 8.23 2drqA1 GLY 104 HA2 0.21 0.05 0.35 -0.51 4.01 4.11 2drqA1 GLY 104 HA3 0.43 0.09 0.51 -0.51 4.01 4.53 2drqA1 VAL 105 H 0.08 0.14 0.13 -0.55 8.24 8.04 2drqA1 VAL 105 HA -0.04 0.08 0.25 -0.75 4.13 3.67 2drqA1 VAL 105 HB -0.03 -0.04 0.10 -0.04 2.12 2.11 2drqA1 VAL 105 HG13 -0.46 -0.00 -0.09 -0.04 0.97 0.38 2drqA1 VAL 105 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.77 2drqA1 HIS 106 H 0.08 0.05 -0.37 -0.55 8.41 7.62 2drqA1 HIS 106 HA 0.19 0.21 0.71 -0.75 4.63 4.98 2drqA1 HIS 106 HB2 0.16 0.14 0.06 -0.04 3.26 3.59 2drqA1 HIS 106 HB3 0.27 -0.08 0.10 -0.04 3.20 3.44 2drqA1 HIS 106 HD2 0.20 0.14 0.00 -0.04 6.97 7.27 2drqA1 HIS 106 HE1 0.05 -0.05 -0.04 -0.04 7.75 7.67 2drqA1 ALA 107 H -0.05 0.34 -0.52 -0.55 8.40 7.62 2drqA1 ALA 107 HA -0.31 0.07 0.22 -0.75 4.34 3.57 2drqA1 ALA 107 HB3 -0.16 -0.02 -0.24 -0.04 1.41 0.95 2drqA1 GLY 108 H -0.62 0.67 0.34 -0.55 8.43 8.27 2drqA1 GLY 108 HA2 -0.17 -0.04 0.37 -0.51 4.01 3.66 2drqA1 GLY 108 HA3 -0.27 0.10 0.70 -0.51 4.01 4.03 2drqA1 TYR 109 H -0.23 0.54 -0.10 -0.55 8.29 7.95 2drqA1 TYR 109 HA 0.07 0.14 0.87 -0.75 4.56 4.88 2drqA1 TYR 109 HB2 0.03 0.22 0.02 -0.04 3.06 3.30 2drqA1 TYR 109 HB3 0.13 -0.22 0.11 -0.04 2.98 2.96 2drqA1 TYR 109 HD2 0.22 -0.02 -0.01 -0.04 7.15 7.31 2drqA1 TYR 109 HE2 0.21 0.02 -0.07 -0.04 6.85 6.97 2drqA1 PHE 110 H 0.52 0.07 0.09 -0.55 8.34 8.47 2drqA1 PHE 110 HA 0.08 0.31 0.76 -0.75 4.62 5.02 2drqA1 PHE 110 HB2 0.38 -0.15 0.01 -0.04 3.15 3.35 2drqA1 PHE 110 HB3 0.24 0.08 -0.17 -0.04 3.06 3.17 2drqA1 PHE 110 HD2 0.21 -0.02 -0.15 -0.04 7.28 7.28 2drqA1 PHE 110 HE2 0.00 0.03 -0.13 -0.04 7.38 7.24 2drqA1 PHE 110 HZ 0.25 0.02 -0.10 -0.04 7.32 7.46 2drqA1 ALA 111 H 0.09 0.78 0.21 -0.55 8.40 8.93 2drqA1 ALA 111 HA 0.19 0.03 0.13 -0.75 4.34 3.94 2drqA1 ALA 111 HB3 0.06 0.06 0.19 -0.04 1.41 1.67 2drqA1 TRP 112 H 0.40 0.55 0.31 -0.55 7.97 8.68 2drqA1 TRP 112 HA 0.11 -0.05 0.17 -0.75 4.62 4.10 2drqA1 TRP 112 HB2 0.01 -0.17 0.09 -0.04 3.23 3.11 2drqA1 TRP 112 HB3 -0.01 0.09 -0.00 -0.04 3.23 3.27 2drqA1 TRP 112 HD1 0.03 0.17 0.06 -0.04 7.22 7.44 2drqA1 TRP 112 HE1 0.05 0.01 -0.04 -0.04 10.20 10.18 2drqA1 TRP 112 HE3 0.03 -0.16 -0.05 -0.04 7.59 7.37 2drqA1 TRP 112 HZ2 0.06 0.04 -0.05 -0.04 7.44 7.45 2drqA1 TRP 112 HZ3 0.05 -0.07 -0.05 -0.04 7.13 7.02 2drqA1 TRP 112 HH2 0.06 0.01 -0.05 -0.04 7.19 7.17 2drqA1 SER 113 H -0.45 0.18 -0.16 -0.55 8.46 7.49 2drqA1 SER 113 HA -0.46 0.24 0.95 -0.75 4.49 4.46 2drqA1 SER 113 HB2 -2.67 -0.04 -0.14 -0.04 3.95 1.05 2drqA1 SER 113 HB3 -1.51 -0.05 0.03 -0.04 3.93 2.36 2drqA1 CYS 114 H -0.13 0.67 0.35 -0.55 8.50 8.85 2drqA1 CYS 114 HA -0.05 0.08 0.95 -0.75 4.58 4.80 2drqA1 CYS 114 HB2 0.32 -0.05 -0.04 -0.04 2.97 3.16 2drqA1 CYS 114 HB3 0.16 0.04 -0.23 -0.04 2.97 2.91 2drqA1 GLN 115 H -0.01 0.72 0.21 -0.55 8.47 8.84 2drqA1 GLN 115 HA -0.07 0.24 0.76 -0.75 4.36 4.54 2drqA1 GLN 115 HB2 -0.02 -0.08 0.16 -0.04 2.15 2.17 2drqA1 GLN 115 HB3 -0.03 -0.04 0.16 -0.04 2.02 2.07 2drqA1 GLN 115 HG2 -0.04 0.02 -0.01 -0.04 2.40 2.32 2drqA1 GLN 115 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.34 2drqA1 GLN 115 HE21 -0.05 0.10 0.10 -0.04 6.97 7.08 2drqA1 GLN 115 HE22 -0.04 -0.09 0.07 -0.04 7.69 7.60 2drqA1 PRO 116 HA -0.39 0.10 0.37 -0.51 4.44 4.02 2drqA1 PRO 116 HB2 -0.08 0.01 -0.04 -0.04 2.28 2.13 2drqA1 PRO 116 HB3 -0.24 0.05 -0.01 -0.04 2.02 1.78 2drqA1 PRO 116 HG2 -0.12 0.06 -0.00 -0.04 2.03 1.93 2drqA1 PRO 116 HG3 -0.21 0.01 -0.13 -0.04 2.03 1.67 2drqA1 PRO 116 HD2 -0.07 0.06 0.20 -0.04 3.68 3.83 2drqA1 PRO 116 HD3 -0.11 0.36 0.25 -0.04 3.65 4.11 2drqA1 ASP 117 H 0.00 0.05 -0.34 -0.55 8.40 7.56 2drqA1 ASP 117 HA 0.07 0.19 0.59 -0.75 4.63 4.73 2drqA1 ASP 117 HB2 -0.00 0.04 0.11 -0.04 2.71 2.82 2drqA1 ASP 117 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 2drqA1 GLY 118 H 0.14 0.57 -0.46 -0.55 8.43 8.13 2drqA1 GLY 118 HA2 -0.52 0.03 0.20 -0.51 4.01 3.22 2drqA1 GLY 118 HA3 -0.39 0.18 0.71 -0.51 4.01 4.00 2drqA1 THR 119 H -0.03 -0.06 -0.26 -0.55 8.28 7.38 2drqA1 THR 119 HA -0.04 0.11 0.39 -0.75 4.39 4.10 2drqA1 THR 119 HB -0.01 -0.12 0.05 -0.04 4.32 4.20 2drqA1 THR 119 HG23 0.01 0.06 -0.08 -0.04 1.22 1.17 2drqA1 LYS 120 H 0.04 0.13 0.24 -0.55 8.42 8.28 2drqA1 LYS 120 HA 0.02 0.10 0.66 -0.75 4.32 4.35 2drqA1 LYS 120 HB2 0.26 -0.09 0.18 -0.04 1.87 2.18 2drqA1 LYS 120 HB3 0.23 0.11 0.13 -0.04 1.79 2.22 2drqA1 LYS 120 HG2 -0.00 0.02 0.17 -0.04 1.46 1.61 2drqA1 LYS 120 HG3 -0.03 0.13 0.21 -0.04 1.46 1.73 2drqA1 LYS 120 HD2 -0.09 -0.11 0.06 -0.04 1.69 1.51 2drqA1 LYS 120 HD3 -0.24 -0.07 0.08 -0.04 1.68 1.41 2drqA1 LYS 120 HE2 -0.42 -0.13 -0.12 -0.04 2.99 2.28 2drqA1 LYS 120 HE3 -0.17 0.07 -0.08 -0.04 2.99 2.77 2drqA1 ASN 121 H -0.07 0.67 0.48 -0.55 8.53 9.06 2drqA1 ASN 121 HA -0.01 0.12 0.73 -0.75 4.76 4.85 2drqA1 ASN 121 HB2 -0.25 0.04 -0.03 -0.04 2.88 2.60 2drqA1 ASN 121 HB3 -0.08 -0.05 0.07 -0.04 2.79 2.69 2drqA1 ASN 121 HD21 -0.12 0.04 -0.30 -0.04 7.03 6.62 2drqA1 ASN 121 HD22 -0.25 -0.07 -0.28 -0.04 7.74 7.10 2drqA1 SER 122 H 0.10 0.35 0.05 -0.55 8.46 8.41 2drqA1 SER 122 HA 0.15 0.10 0.56 -0.75 4.49 4.55 2drqA1 SER 122 HB2 0.27 0.17 -0.01 -0.04 3.95 4.35 2drqA1 SER 122 HB3 0.15 -0.04 -0.01 -0.04 3.93 3.99 2drqA1 TRP 123 H 0.31 0.16 0.10 -0.55 7.97 8.00 2drqA1 TRP 123 HA 0.08 0.27 0.84 -0.75 4.62 5.06 2drqA1 TRP 123 HB2 0.10 -0.03 0.08 -0.04 3.23 3.34 2drqA1 TRP 123 HB3 0.12 -0.00 0.17 -0.04 3.23 3.47 2drqA1 TRP 123 HD1 0.02 0.06 -0.53 -0.04 7.22 6.73 2drqA1 TRP 123 HE1 -0.02 0.04 -0.04 -0.04 10.20 10.15 2drqA1 TRP 123 HE3 0.02 -0.10 -0.03 -0.04 7.59 7.44 2drqA1 TRP 123 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.39 2drqA1 TRP 123 HZ3 -0.02 -0.10 -0.21 -0.04 7.13 6.76 2drqA1 TRP 123 HH2 -0.02 -0.00 -0.05 -0.04 7.19 7.08 2drqA1 GLY 124 H 0.34 -0.01 -0.06 -0.55 8.43 8.16 2drqA1 GLY 124 HA2 -0.11 0.21 0.81 -0.51 4.01 4.42 2drqA1 GLY 124 HA3 0.09 0.01 0.33 -0.51 4.01 3.93 2drqA1 PRO 125 HA 0.17 0.25 0.85 -0.51 4.44 5.21 2drqA1 PRO 125 HB2 -0.07 -0.09 0.04 -0.04 2.28 2.12 2drqA1 PRO 125 HB3 0.10 0.05 -0.06 -0.04 2.02 2.07 2drqA1 PRO 125 HG2 -0.45 0.02 0.00 -0.04 2.03 1.56 2drqA1 PRO 125 HG3 -0.32 0.11 0.03 -0.04 2.03 1.81 2drqA1 PRO 125 HD2 -0.64 0.03 0.24 -0.04 3.68 3.28 2drqA1 PRO 125 HD3 -0.94 0.22 0.20 -0.04 3.65 3.10 2drqA1 ALA 126 H 0.07 0.20 0.12 -0.55 8.40 8.24 2drqA1 ALA 126 HA -0.31 0.35 0.92 -0.75 4.34 4.55 2drqA1 ALA 126 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.42 2drqA1 PRO 127 HA -0.11 -0.02 0.34 -0.51 4.44 4.14 2drqA1 PRO 127 HB2 -0.27 0.08 0.03 -0.04 2.28 2.08 2drqA1 PRO 127 HB3 -0.32 0.04 0.06 -0.04 2.02 1.76 2drqA1 PRO 127 HG2 -0.28 0.26 -0.27 -0.04 2.03 1.70 2drqA1 PRO 127 HG3 -0.29 -0.03 -0.02 -0.04 2.03 1.65 2drqA1 PRO 127 HD2 -0.30 0.40 0.29 -0.04 3.68 4.04 2drqA1 PRO 127 HD3 -0.35 0.17 0.03 -0.04 3.65 3.46 2drqA1 ASP 128 H -0.78 0.15 -0.26 -0.55 8.40 6.96 2drqA1 ASP 128 HA -0.22 0.15 0.60 -0.75 4.63 4.40 2drqA1 ASP 128 HB2 -0.24 0.07 0.08 -0.04 2.71 2.58 2drqA1 ASP 128 HB3 -1.48 0.06 0.08 -0.04 2.70 1.32 2drqA1 GLY 129 H -0.17 0.48 -0.09 -0.55 8.43 8.10 2drqA1 GLY 129 HA2 -0.34 0.09 0.40 -0.51 4.01 3.65 2drqA1 GLY 129 HA3 -0.15 0.00 0.18 -0.51 4.01 3.54 2drqA1 GLU 130 H 0.11 0.19 -0.09 -0.55 8.60 8.27 2drqA1 GLU 130 HA 0.50 0.01 0.30 -0.75 4.29 4.35 2drqA1 GLU 130 HB2 0.23 0.05 0.15 -0.04 2.09 2.47 2drqA1 GLU 130 HB3 0.40 0.05 -0.05 -0.04 1.99 2.34 2drqA1 GLU 130 HG2 0.50 0.09 0.03 -0.04 2.34 2.92 2drqA1 GLU 130 HG3 0.65 0.02 0.05 -0.04 2.34 3.02 2drqA1 GLU 131 H 0.24 0.49 -0.17 -0.55 8.60 8.63 2drqA1 GLU 131 HA 0.46 0.04 0.43 -0.75 4.29 4.46 2drqA1 GLU 131 HB2 0.57 -0.03 0.03 -0.04 2.09 2.61 2drqA1 GLU 131 HB3 0.73 0.01 0.06 -0.04 1.99 2.75 2drqA1 GLU 131 HG2 0.15 0.11 0.19 -0.04 2.34 2.75 2drqA1 GLU 131 HG3 0.17 0.03 -0.01 -0.04 2.34 2.50 2drqA1 TYR 132 H 0.31 0.41 -0.20 -0.55 8.29 8.25 2drqA1 TYR 132 HA 0.47 0.04 0.63 -0.75 4.56 4.94 2drqA1 TYR 132 HB2 -0.02 0.15 0.17 -0.04 3.06 3.32 2drqA1 TYR 132 HB3 0.14 -0.01 -0.15 -0.04 2.98 2.91 2drqA1 TYR 132 HD2 0.24 0.12 0.02 -0.04 7.15 7.48 2drqA1 TYR 132 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 2drqA1 PHE 133 H 0.04 0.66 -0.03 -0.55 8.34 8.45 2drqA1 PHE 133 HA -0.01 -0.01 0.37 -0.75 4.62 4.22 2drqA1 PHE 133 HB2 0.02 0.11 0.13 -0.04 3.15 3.37 2drqA1 PHE 133 HB3 -0.16 -0.01 -0.08 -0.04 3.06 2.77 2drqA1 PHE 133 HD2 -0.10 -0.02 -0.13 -0.04 7.28 7.00 2drqA1 PHE 133 HE2 -0.02 -0.04 -0.20 -0.04 7.38 7.09 2drqA1 PHE 133 HZ 0.03 -0.05 -0.01 -0.04 7.32 7.24 2drqA1 ALA 134 H 0.22 0.62 -0.12 -0.55 8.40 8.58 2drqA1 ALA 134 HA -0.19 -0.02 0.38 -0.75 4.34 3.76 2drqA1 ALA 134 HB3 -0.14 0.02 0.08 -0.04 1.41 1.33 2drqA1 LEU 135 H 0.25 0.47 -0.18 -0.55 8.37 8.35 2drqA1 LEU 135 HA 0.23 0.03 0.40 -0.75 4.35 4.26 2drqA1 LEU 135 HB2 -0.24 0.04 0.13 -0.04 1.64 1.53 2drqA1 LEU 135 HB3 -0.42 0.04 0.11 -0.04 1.64 1.32 2drqA1 LEU 135 HG -1.46 -0.01 -0.08 -0.04 1.64 0.05 2drqA1 LEU 135 HD13 -0.23 -0.00 0.03 -0.04 0.93 0.69 2drqA1 LEU 135 HD23 -1.28 -0.01 -0.02 -0.04 0.89 -0.46 2drqA1 ALA 136 H 0.06 0.66 -0.11 -0.55 8.40 8.46 2drqA1 ALA 136 HA 0.13 0.03 0.40 -0.75 4.34 4.14 2drqA1 ALA 136 HB3 0.27 0.02 -0.03 -0.04 1.41 1.62 2drqA1 LEU 137 H -0.07 0.67 -0.18 -0.55 8.37 8.24 2drqA1 LEU 137 HA -0.13 -0.03 0.46 -0.75 4.35 3.90 2drqA1 LEU 137 HB2 -0.34 0.15 0.11 -0.04 1.64 1.52 2drqA1 LEU 137 HB3 -0.28 0.00 -0.08 -0.04 1.64 1.24 2drqA1 LEU 137 HG -0.43 0.04 0.01 -0.04 1.64 1.21 2drqA1 LEU 137 HD13 -0.73 -0.03 -0.24 -0.04 0.93 -0.11 2drqA1 LEU 137 HD23 -0.85 -0.02 -0.03 -0.04 0.89 -0.05 2drqA1 PHE 138 H -0.16 0.54 -0.14 -0.55 8.34 8.02 2drqA1 PHE 138 HA -0.37 -0.06 0.46 -0.75 4.62 3.88 2drqA1 PHE 138 HB2 -0.07 0.12 0.16 -0.04 3.15 3.32 2drqA1 PHE 138 HB3 -0.38 0.02 -0.02 -0.04 3.06 2.64 2drqA1 PHE 138 HD2 0.07 -0.04 -0.06 -0.04 7.28 7.20 2drqA1 PHE 138 HE2 -0.08 0.00 -0.09 -0.04 7.38 7.17 2drqA1 PHE 138 HZ 0.04 -0.05 -0.31 -0.04 7.32 6.95 2drqA1 PHE 139 H -0.10 0.58 -0.17 -0.55 8.34 8.11 2drqA1 PHE 139 HA -0.20 0.13 0.41 -0.75 4.62 4.20 2drqA1 PHE 139 HB2 -0.08 0.09 0.17 -0.04 3.15 3.29 2drqA1 PHE 139 HB3 -0.17 -0.02 -0.01 -0.04 3.06 2.82 2drqA1 PHE 139 HD2 0.18 0.06 -0.03 -0.04 7.28 7.45 2drqA1 PHE 139 HE2 0.35 0.01 -0.02 -0.04 7.38 7.68 2drqA1 PHE 139 HZ -0.37 -0.03 -0.01 -0.04 7.32 6.87 2drqA1 ALA 140 H -0.40 0.62 -0.10 -0.55 8.40 7.98 2drqA1 ALA 140 HA -1.60 0.03 0.43 -0.75 4.34 2.44 2drqA1 ALA 140 HB3 -1.36 0.01 0.07 -0.04 1.41 0.08 2drqA1 SER 141 H -0.30 0.60 -0.20 -0.55 8.46 8.02 2drqA1 SER 141 HA 0.18 -0.04 0.25 -0.75 4.49 4.12 2drqA1 SER 141 HB2 0.02 -0.15 0.11 -0.04 3.95 3.89 2drqA1 SER 141 HB3 -0.28 0.27 0.13 -0.04 3.93 4.01 2drqA1 HIS 142 H -0.39 0.50 -0.31 -0.55 8.41 7.66 2drqA1 HIS 142 HA -0.13 -0.05 0.31 -0.75 4.63 4.00 2drqA1 HIS 142 HB2 -0.14 0.08 -0.10 -0.04 3.26 3.07 2drqA1 HIS 142 HB3 -0.12 0.19 -0.53 -0.04 3.20 2.70 2drqA1 HIS 142 HD2 -0.22 -0.14 -0.20 -0.04 6.97 6.37 2drqA1 HIS 142 HE1 -3.73 -0.06 -0.04 -0.04 7.75 3.88 2drqA1 ARG 143 H -0.51 0.60 -0.07 -0.55 8.46 7.93 2drqA1 ARG 143 HA -0.33 0.08 0.54 -0.75 4.34 3.88 2drqA1 ARG 143 HB2 -1.90 -0.02 0.13 -0.04 1.90 0.06 2drqA1 ARG 143 HB3 -1.28 -0.07 0.03 -0.04 1.80 0.44 2drqA1 ARG 143 HG2 -0.90 -0.03 -0.01 -0.04 1.67 0.69 2drqA1 ARG 143 HG3 -1.09 0.10 -0.01 -0.04 1.67 0.64 2drqA1 ARG 143 HD2 -2.37 0.05 -0.02 -0.04 3.22 0.83 2drqA1 ARG 143 HD3 -1.34 -0.07 0.04 -0.04 3.22 1.80 2drqA1 TRP 144 H -0.20 0.40 -0.16 -0.55 7.97 7.47 2drqA1 TRP 144 HA -0.07 0.17 0.83 -0.75 4.62 4.80 2drqA1 TRP 144 HB2 -0.05 0.13 0.04 -0.04 3.23 3.31 2drqA1 TRP 144 HB3 -0.03 -0.09 0.06 -0.04 3.23 3.13 2drqA1 TRP 144 HD1 -0.16 0.15 -0.20 -0.04 7.22 6.97 2drqA1 TRP 144 HE1 -0.28 0.03 -0.06 -0.04 10.20 9.85 2drqA1 TRP 144 HE3 -0.65 0.07 -0.00 -0.04 7.59 6.96 2drqA1 TRP 144 HZ2 -0.28 -0.06 -0.12 -0.04 7.44 6.93 2drqA1 TRP 144 HZ3 -1.75 -0.03 -0.04 -0.04 7.13 5.26 2drqA1 TRP 144 HH2 -0.24 -0.01 -0.29 -0.04 7.19 6.60 2drqA1 GLY 145 H 0.09 0.41 0.02 -0.55 8.43 8.41 2drqA1 GLY 145 HA2 0.10 -0.00 0.45 -0.51 4.01 4.05 2drqA1 GLY 145 HA3 0.11 0.13 0.78 -0.51 4.01 4.52 2drqA1 ASP 146 H 0.08 0.08 0.16 -0.55 8.40 8.18 2drqA1 ASP 146 HA -0.01 -0.05 0.75 -0.75 4.63 4.57 2drqA1 ASP 146 HB2 0.03 0.04 0.13 -0.04 2.71 2.87 2drqA1 ASP 146 HB3 -0.02 0.12 0.05 -0.04 2.70 2.80 2drqA1 GLY 147 H -0.32 0.59 0.35 -0.55 8.43 8.51 2drqA1 GLY 147 HA2 -0.01 0.10 0.58 -0.51 4.01 4.17 2drqA1 GLY 147 HA3 -0.02 0.02 0.23 -0.51 4.01 3.73 2drqA1 ASP 148 H 0.01 0.14 0.11 -0.55 8.40 8.11 2drqA1 ASP 148 HA 0.01 0.14 0.59 -0.75 4.63 4.62 2drqA1 ASP 148 HB2 0.02 -0.02 0.06 -0.04 2.71 2.72 2drqA1 ASP 148 HB3 0.01 0.00 0.02 -0.04 2.70 2.70 2drqA1 GLU 149 H 0.07 0.05 -0.09 -0.55 8.60 8.08 2drqA1 GLU 149 HA 0.05 0.13 0.68 -0.75 4.29 4.40 2drqA1 GLU 149 HB2 0.07 0.01 0.02 -0.04 2.09 2.14 2drqA1 GLU 149 HB3 0.14 -0.05 0.09 -0.04 1.99 2.13 2drqA1 GLU 149 HG2 0.29 0.04 -0.29 -0.04 2.34 2.34 2drqA1 GLU 149 HG3 0.09 0.05 -0.03 -0.04 2.34 2.41 2drqA1 GLN 150 H 0.01 0.19 0.13 -0.55 8.47 8.25 2drqA1 GLN 150 HA -0.04 -0.13 0.51 -0.75 4.36 3.94 2drqA1 GLN 150 HB2 -0.05 0.04 0.09 -0.04 2.15 2.18 2drqA1 GLN 150 HB3 -0.09 0.05 0.04 -0.04 2.02 1.99 2drqA1 GLN 150 HG2 -0.02 -0.04 -0.03 -0.04 2.40 2.27 2drqA1 GLN 150 HG3 -0.01 0.05 0.03 -0.04 2.39 2.42 2drqA1 GLN 150 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 2drqA1 GLN 150 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 2drqA1 PRO 151 HA -0.09 -0.00 0.30 -0.51 4.44 4.14 2drqA1 PRO 151 HB2 -0.14 0.02 0.12 -0.04 2.28 2.24 2drqA1 PRO 151 HB3 -0.34 0.05 0.06 -0.04 2.02 1.75 2drqA1 PRO 151 HG2 -1.00 0.03 -0.13 -0.04 2.03 0.89 2drqA1 PRO 151 HG3 -0.69 0.07 0.02 -0.04 2.03 1.39 2drqA1 PRO 151 HD2 -1.16 0.09 0.09 -0.04 3.68 2.66 2drqA1 PRO 151 HD3 -0.38 0.15 0.29 -0.04 3.65 3.68 2drqA1 PHE 152 H -0.10 0.55 0.12 -0.55 8.34 8.35 2drqA1 PHE 152 HA 0.07 0.15 0.58 -0.75 4.62 4.66 2drqA1 PHE 152 HB2 -0.07 0.06 0.10 -0.04 3.15 3.20 2drqA1 PHE 152 HB3 -0.18 -0.03 0.18 -0.04 3.06 2.99 2drqA1 PHE 152 HD2 0.31 0.05 -0.10 -0.04 7.28 7.50 2drqA1 PHE 152 HE2 0.21 0.04 -0.02 -0.04 7.38 7.57 2drqA1 PHE 152 HZ 0.10 0.06 -0.00 -0.04 7.32 7.44 2drqA1 ASN 153 H -0.01 0.03 -0.60 -0.55 8.53 7.40 2drqA1 ASN 153 HA -0.12 0.15 0.76 -0.75 4.76 4.79 2drqA1 ASN 153 HB2 -0.00 -0.08 0.06 -0.04 2.88 2.81 2drqA1 ASN 153 HB3 -0.01 0.23 -0.08 -0.04 2.79 2.89 2drqA1 ASN 153 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 2drqA1 ASN 153 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 2drqA1 TYR 154 H -0.32 0.31 0.03 -0.55 8.29 7.76 2drqA1 TYR 154 HA -0.04 0.09 -0.05 -0.75 4.56 3.81 2drqA1 TYR 154 HB2 -0.07 -0.05 0.10 -0.04 3.06 2.99 2drqA1 TYR 154 HB3 -0.15 0.13 0.06 -0.04 2.98 2.98 2drqA1 TYR 154 HD2 0.02 -0.00 -0.17 -0.04 7.15 6.96 2drqA1 TYR 154 HE2 0.44 0.09 -0.03 -0.04 6.85 7.31 2drqA1 SER 155 H 0.07 0.11 -0.03 -0.55 8.46 8.07 2drqA1 SER 155 HA -0.12 0.11 0.20 -0.75 4.49 3.92 2drqA1 SER 155 HB2 0.22 0.10 0.07 -0.04 3.95 4.29 2drqA1 SER 155 HB3 0.08 0.04 0.10 -0.04 3.93 4.11 2drqA1 GLU 156 H 0.03 0.16 -0.19 -0.55 8.60 8.06 2drqA1 GLU 156 HA 0.04 0.06 0.46 -0.75 4.29 4.09 2drqA1 GLU 156 HB2 0.02 0.13 0.07 -0.04 2.09 2.27 2drqA1 GLU 156 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 2drqA1 GLU 156 HG2 0.04 0.01 -0.00 -0.04 2.34 2.35 2drqA1 GLU 156 HG3 0.03 -0.07 0.00 -0.04 2.34 2.26 2drqA1 GLN 157 H 0.02 0.50 -0.17 -0.55 8.47 8.28 2drqA1 GLN 157 HA 0.07 0.01 0.44 -0.75 4.36 4.13 2drqA1 GLN 157 HB2 0.04 0.18 0.03 -0.04 2.15 2.35 2drqA1 GLN 157 HB3 0.29 -0.04 -0.02 -0.04 2.02 2.21 2drqA1 GLN 157 HG2 0.11 0.07 -0.11 -0.04 2.40 2.44 2drqA1 GLN 157 HG3 0.40 0.27 -0.06 -0.04 2.39 2.96 2drqA1 GLN 157 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.89 2drqA1 GLN 157 HE22 0.02 -0.10 -0.05 -0.04 7.69 7.52 2drqA1 ALA 158 H -0.19 0.50 -0.22 -0.55 8.40 7.94 2drqA1 ALA 158 HA -0.26 0.00 0.45 -0.75 4.34 3.77 2drqA1 ALA 158 HB3 -1.13 0.02 0.05 -0.04 1.41 0.31 2drqA1 ARG 159 H -0.08 0.63 -0.02 -0.55 8.46 8.44 2drqA1 ARG 159 HA 0.14 -0.02 0.49 -0.75 4.34 4.20 2drqA1 ARG 159 HB2 0.09 0.07 0.16 -0.04 1.90 2.18 2drqA1 ARG 159 HB3 0.14 -0.12 0.03 -0.04 1.80 1.80 2drqA1 ARG 159 HG2 0.38 -0.06 0.08 -0.04 1.67 2.03 2drqA1 ARG 159 HG3 0.31 0.20 0.10 -0.04 1.67 2.24 2drqA1 ARG 159 HD2 0.17 -0.15 -0.11 -0.04 3.22 3.09 2drqA1 ARG 159 HD3 0.24 0.22 -0.04 -0.04 3.22 3.59 2drqA1 LYS 160 H 0.04 0.57 -0.22 -0.55 8.42 8.26 2drqA1 LYS 160 HA 0.11 -0.00 0.48 -0.75 4.32 4.15 2drqA1 LYS 160 HB2 0.04 -0.03 0.10 -0.04 1.87 1.94 2drqA1 LYS 160 HB3 0.06 0.15 0.20 -0.04 1.79 2.15 2drqA1 LYS 160 HG2 0.10 0.03 -0.23 -0.04 1.46 1.32 2drqA1 LYS 160 HG3 0.06 -0.05 0.01 -0.04 1.46 1.44 2drqA1 LYS 160 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2drqA1 LYS 160 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2drqA1 LYS 160 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2drqA1 LYS 160 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2drqA1 LEU 161 H 0.10 0.57 -0.11 -0.55 8.37 8.38 2drqA1 LEU 161 HA 0.22 0.10 0.53 -0.75 4.35 4.45 2drqA1 LEU 161 HB2 0.29 0.06 0.14 -0.04 1.64 2.09 2drqA1 LEU 161 HB3 0.12 0.08 0.18 -0.04 1.64 1.99 2drqA1 LEU 161 HG 0.32 -0.05 -0.18 -0.04 1.64 1.70 2drqA1 LEU 161 HD13 0.58 -0.02 0.10 -0.04 0.93 1.54 2drqA1 LEU 161 HD23 0.42 -0.03 0.01 -0.04 0.89 1.24 2drqA1 LEU 162 H 0.05 0.58 -0.09 -0.55 8.37 8.37 2drqA1 LEU 162 HA 0.17 -0.01 0.45 -0.75 4.35 4.20 2drqA1 LEU 162 HB2 0.05 0.06 0.13 -0.04 1.64 1.84 2drqA1 LEU 162 HB3 0.17 -0.04 0.04 -0.04 1.64 1.77 2drqA1 LEU 162 HG -0.31 0.15 0.07 -0.04 1.64 1.52 2drqA1 LEU 162 HD13 -1.16 -0.01 -0.04 -0.04 0.93 -0.33 2drqA1 LEU 162 HD23 -0.45 -0.02 -0.06 -0.04 0.89 0.32 2drqA1 HIS 163 H 0.23 0.43 -0.37 -0.55 8.41 8.15 2drqA1 HIS 163 HA 0.19 -0.01 0.51 -0.75 4.63 4.56 2drqA1 HIS 163 HB2 0.08 -0.03 0.13 -0.04 3.26 3.40 2drqA1 HIS 163 HB3 0.07 0.20 0.21 -0.04 3.20 3.63 2drqA1 HIS 163 HD2 0.01 0.05 -0.13 -0.04 6.97 6.85 2drqA1 HIS 163 HE1 -0.46 -0.00 -0.04 -0.04 7.75 7.21 2drqA1 THR 164 H 0.15 0.50 -0.10 -0.55 8.28 8.29 2drqA1 THR 164 HA -0.10 -0.04 0.36 -0.75 4.39 3.86 2drqA1 THR 164 HB 0.06 0.13 0.15 -0.04 4.32 4.62 2drqA1 THR 164 HG23 -0.41 -0.02 -0.08 -0.04 1.22 0.67 2drqA1 CYS 165 H 0.24 0.55 -0.09 -0.55 8.50 8.65 2drqA1 CYS 165 HA 0.52 -0.03 0.41 -0.75 4.58 4.72 2drqA1 CYS 165 HB2 0.29 0.12 0.10 -0.04 2.97 3.43 2drqA1 CYS 165 HB3 0.58 -0.08 -0.02 -0.04 2.97 3.41 2drqA1 VAL 166 H -0.06 0.38 -0.42 -0.55 8.24 7.59 2drqA1 VAL 166 HA -0.41 0.07 0.65 -0.75 4.13 3.68 2drqA1 VAL 166 HB -0.43 0.08 0.11 -0.04 2.12 1.84 2drqA1 VAL 166 HG13 -1.34 -0.02 -0.09 -0.04 0.97 -0.51 2drqA1 VAL 166 HG23 -0.91 -0.01 -0.07 -0.04 0.95 -0.07 2drqA1 HIS 167 H -0.18 0.43 0.04 -0.55 8.41 8.16 2drqA1 HIS 167 HA -0.18 0.16 0.51 -0.75 4.63 4.37 2drqA1 HIS 167 HB2 -0.74 0.14 0.02 -0.04 3.26 2.65 2drqA1 HIS 167 HB3 -0.20 -0.12 0.04 -0.04 3.20 2.89 2drqA1 HIS 167 HD2 -0.23 0.07 0.06 -0.04 6.97 6.83 2drqA1 HIS 167 HE1 -0.07 0.00 -0.05 -0.04 7.75 7.60 2drqA1 ASN 168 H -0.03 0.50 -0.02 -0.55 8.53 8.43 2drqA1 ASN 168 HA -0.04 -0.12 0.32 -0.75 4.76 4.17 2drqA1 ASN 168 HB2 0.03 0.31 0.05 -0.04 2.88 3.23 2drqA1 ASN 168 HB3 0.12 0.06 -0.62 -0.04 2.79 2.32 2drqA1 ASN 168 HD21 -0.08 0.11 0.02 -0.04 7.03 7.04 2drqA1 ASN 168 HD22 0.19 0.16 -0.02 -0.04 7.74 8.03 2drqA1 GLY 169 H -0.04 -0.02 -0.00 -0.55 8.43 7.82 2drqA1 GLY 169 HA2 -0.08 -0.06 0.03 -0.51 4.01 3.39 2drqA1 GLY 169 HA3 -0.07 0.36 0.53 -0.51 4.01 4.32 2drqA1 GLU 170 H -0.01 0.29 -0.08 -0.55 8.60 8.26 2drqA1 GLU 170 HA -0.00 0.15 0.75 -0.75 4.29 4.44 2drqA1 GLU 170 HB2 0.03 -0.01 0.15 -0.04 2.09 2.22 2drqA1 GLU 170 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 2drqA1 GLU 170 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2drqA1 GLU 170 HG3 0.01 0.14 -0.08 -0.04 2.34 2.37 2drqA1 GLY 171 H -0.00 0.06 -0.00 -0.55 8.43 7.94 2drqA1 GLY 171 HA2 -0.01 0.18 0.62 -0.51 4.01 4.30 2drqA1 GLY 171 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 2drqA1 GLY 172 H -0.03 0.43 -0.60 -0.55 8.43 7.69 2drqA1 GLY 172 HA2 -0.03 0.04 0.29 -0.51 4.01 3.79 2drqA1 GLY 172 HA3 -0.04 0.10 0.50 -0.51 4.01 4.07 2drqA1 PRO 173 HA -0.10 0.21 0.55 -0.51 4.44 4.59 2drqA1 PRO 173 HB2 -0.05 -0.01 0.06 -0.04 2.28 2.24 2drqA1 PRO 173 HB3 -0.04 0.01 0.07 -0.04 2.02 2.01 2drqA1 PRO 173 HG2 -0.04 0.03 -0.01 -0.04 2.03 1.97 2drqA1 PRO 173 HG3 -0.03 0.01 0.05 -0.04 2.03 2.02 2drqA1 PRO 173 HD2 -0.05 0.08 0.13 -0.04 3.68 3.80 2drqA1 PRO 173 HD3 -0.04 0.13 0.22 -0.04 3.65 3.92 2drqA1 GLY 174 H -0.10 -0.06 -0.17 -0.55 8.43 7.55 2drqA1 GLY 174 HA2 -0.12 0.13 0.38 -0.51 4.01 3.90 2drqA1 GLY 174 HA3 -0.07 -0.02 0.25 -0.51 4.01 3.67 2drqA1 HIS 175 H 0.21 0.17 0.07 -0.55 8.41 8.32 2drqA1 HIS 175 HA 0.07 0.26 0.78 -0.75 4.63 4.99 2drqA1 HIS 175 HB2 0.16 -0.23 -0.10 -0.04 3.26 3.05 2drqA1 HIS 175 HB3 0.08 0.33 0.00 -0.04 3.20 3.57 2drqA1 HIS 175 HD2 0.04 0.02 -0.01 -0.04 6.97 6.97 2drqA1 HIS 175 HE1 -0.02 -0.10 -0.03 -0.04 7.75 7.56 2drqA1 PRO 176 HA 0.22 0.06 0.53 -0.51 4.44 4.74 2drqA1 PRO 176 HB2 0.08 0.05 0.14 -0.04 2.28 2.51 2drqA1 PRO 176 HB3 -0.01 0.10 -0.11 -0.04 2.02 1.96 2drqA1 PRO 176 HG2 0.07 -0.03 0.09 -0.04 2.03 2.11 2drqA1 PRO 176 HG3 0.01 -0.00 0.09 -0.04 2.03 2.08 2drqA1 PRO 176 HD2 0.15 0.03 0.22 -0.04 3.68 4.04 2drqA1 PRO 176 HD3 0.06 0.30 0.17 -0.04 3.65 4.14 2drqA1 MET 177 H 0.34 0.52 0.34 -0.55 8.47 9.12 2drqA1 MET 177 HA -0.03 0.12 0.70 -0.75 4.52 4.56 2drqA1 MET 177 HB2 0.51 0.02 0.15 -0.04 2.15 2.79 2drqA1 MET 177 HB3 -0.10 -0.08 0.07 -0.04 2.03 1.87 2drqA1 MET 177 HG2 -0.27 -0.03 -0.01 -0.04 2.63 2.29 2drqA1 MET 177 HG3 -0.31 0.10 -0.04 -0.04 2.56 2.26 2drqA1 MET 177 HE3 -0.68 -0.02 -0.08 -0.04 2.10 1.29 2drqA1 TRP 178 H 0.37 0.34 -0.07 -0.55 7.97 8.07 2drqA1 TRP 178 HA -0.01 0.16 0.65 -0.75 4.62 4.67 2drqA1 TRP 178 HB2 -0.07 0.03 -0.09 -0.04 3.23 3.06 2drqA1 TRP 178 HB3 0.10 0.05 -0.37 -0.04 3.23 2.97 2drqA1 TRP 178 HD1 -0.14 0.17 -0.61 -0.04 7.22 6.60 2drqA1 TRP 178 HE1 -0.46 -0.01 -0.08 -0.04 10.20 9.60 2drqA1 TRP 178 HE3 0.10 -0.01 -0.29 -0.04 7.59 7.35 2drqA1 TRP 178 HZ2 0.08 -0.02 -0.06 -0.04 7.44 7.40 2drqA1 TRP 178 HZ3 0.25 -0.05 -0.07 -0.04 7.13 7.22 2drqA1 TRP 178 HH2 0.35 -0.04 -0.06 -0.04 7.19 7.40 2drqA1 ASN 179 H 0.02 0.53 0.05 -0.55 8.53 8.59 2drqA1 ASN 179 HA 0.04 0.17 0.67 -0.75 4.76 4.89 2drqA1 ASN 179 HB2 -0.04 0.14 0.07 -0.04 2.88 3.01 2drqA1 ASN 179 HB3 -0.23 -0.14 0.12 -0.04 2.79 2.51 2drqA1 ASN 179 HD21 0.04 0.01 0.03 -0.04 7.03 7.07 2drqA1 ASN 179 HD22 0.13 0.11 0.04 -0.04 7.74 7.98 2drqA1 ARG 180 H 0.01 0.22 0.17 -0.55 8.46 8.32 2drqA1 ARG 180 HA 0.06 0.13 0.21 -0.75 4.34 3.99 2drqA1 ARG 180 HB2 -0.03 -0.03 0.12 -0.04 1.90 1.92 2drqA1 ARG 180 HB3 -0.04 -0.00 0.01 -0.04 1.80 1.72 2drqA1 ARG 180 HG2 -0.13 0.13 0.08 -0.04 1.67 1.71 2drqA1 ARG 180 HG3 -0.13 0.01 0.05 -0.04 1.67 1.57 2drqA1 ARG 180 HD2 -0.25 -0.08 0.04 -0.04 3.22 2.89 2drqA1 ARG 180 HD3 -0.57 0.16 0.03 -0.04 3.22 2.80 2drqA1 ASP 181 H -0.02 -0.01 -0.20 -0.55 8.40 7.62 2drqA1 ASP 181 HA -0.01 0.19 0.60 -0.75 4.63 4.66 2drqA1 ASP 181 HB2 -0.04 -0.07 0.05 -0.04 2.71 2.62 2drqA1 ASP 181 HB3 -0.02 0.05 -0.02 -0.04 2.70 2.66 2drqA1 ASN 182 H -0.11 -0.02 -0.13 -0.55 8.53 7.72 2drqA1 ASN 182 HA -0.08 0.28 0.79 -0.75 4.76 5.00 2drqA1 ASN 182 HB2 -0.17 0.07 0.07 -0.04 2.88 2.81 2drqA1 ASN 182 HB3 -0.17 -0.01 -0.05 -0.04 2.79 2.53 2drqA1 ASN 182 HD21 -2.05 0.00 -0.04 -0.04 7.03 4.90 2drqA1 ASN 182 HD22 -0.56 0.02 -0.03 -0.04 7.74 7.13 2drqA1 LYS 183 H -0.02 0.29 -0.22 -0.55 8.42 7.91 2drqA1 LYS 183 HA 0.09 0.14 0.17 -0.75 4.32 3.97 2drqA1 LYS 183 HB2 -0.13 0.18 -0.25 -0.04 1.87 1.62 2drqA1 LYS 183 HB3 -0.35 -0.11 0.05 -0.04 1.79 1.33 2drqA1 LYS 183 HG2 -0.46 -0.05 -0.17 -0.04 1.46 0.74 2drqA1 LYS 183 HG3 -0.14 0.06 -0.12 -0.04 1.46 1.21 2drqA1 LYS 183 HD2 -0.06 -0.04 -0.64 -0.04 1.69 0.91 2drqA1 LYS 183 HD3 -0.10 0.02 -0.33 -0.04 1.68 1.23 2drqA1 LYS 183 HE2 -0.04 0.00 -0.07 -0.04 2.99 2.84 2drqA1 LYS 183 HE3 -0.09 -0.09 -0.08 -0.04 2.99 2.69 2drqA1 LEU 184 H -0.09 -0.03 -0.35 -0.55 8.37 7.35 2drqA1 LEU 184 HA 0.05 0.14 0.72 -0.75 4.35 4.51 2drqA1 LEU 184 HB2 -0.30 -0.12 -0.05 -0.04 1.64 1.12 2drqA1 LEU 184 HB3 -0.15 0.09 -0.09 -0.04 1.64 1.45 2drqA1 LEU 184 HG -0.17 0.11 -0.26 -0.04 1.64 1.27 2drqA1 LEU 184 HD13 -0.37 -0.01 -0.05 -0.04 0.93 0.46 2drqA1 LEU 184 HD23 -0.09 0.02 -0.19 -0.04 0.89 0.59 2drqA1 ILE 185 H -0.38 0.11 0.07 -0.55 8.25 7.50 2drqA1 ILE 185 HA -1.55 0.13 0.59 -0.75 4.18 2.60 2drqA1 ILE 185 HB -1.00 -0.03 0.04 -0.04 1.89 0.86 2drqA1 ILE 185 HG12 -0.48 0.18 -0.08 -0.04 1.49 1.07 2drqA1 ILE 185 HG13 -1.57 0.09 0.06 -0.04 1.21 -0.25 2drqA1 ILE 185 HG23 -0.66 -0.01 -0.23 -0.04 0.93 -0.01 2drqA1 ILE 185 HD13 -0.38 -0.03 -0.11 -0.04 0.88 0.32 2drqA1 LYS 186 H -0.50 0.73 0.30 -0.55 8.42 8.40 2drqA1 LYS 186 HA -0.12 0.18 0.84 -0.75 4.32 4.47 2drqA1 LYS 186 HB2 -0.21 -0.04 -0.18 -0.04 1.87 1.40 2drqA1 LYS 186 HB3 -0.21 -0.04 0.07 -0.04 1.79 1.57 2drqA1 LYS 186 HG2 0.07 -0.10 -0.14 -0.04 1.46 1.25 2drqA1 LYS 186 HG3 -0.08 -0.05 -0.38 -0.04 1.46 0.91 2drqA1 LYS 186 HD2 -0.06 -0.01 -0.11 -0.04 1.69 1.46 2drqA1 LYS 186 HD3 -0.05 0.30 0.05 -0.04 1.68 1.93 2drqA1 LYS 186 HE2 0.09 -0.21 -0.13 -0.04 2.99 2.70 2drqA1 LYS 186 HE3 0.06 -0.05 -0.58 -0.04 2.99 2.38 2drqA1 PHE 187 H -0.33 0.56 0.26 -0.55 8.34 8.28 2drqA1 PHE 187 HA -0.39 0.01 0.44 -0.75 4.62 3.93 2drqA1 PHE 187 HB2 -0.68 0.07 -0.14 -0.04 3.15 2.35 2drqA1 PHE 187 HB3 -1.14 -0.04 0.02 -0.04 3.06 1.86 2drqA1 PHE 187 HD2 -0.70 -0.01 -0.07 -0.04 7.28 6.46 2drqA1 PHE 187 HE2 -0.31 -0.03 -0.06 -0.04 7.38 6.94 2drqA1 PHE 187 HZ -0.35 -0.02 -0.05 -0.04 7.32 6.86 2drqA1 ILE 188 H -0.44 0.24 0.05 -0.55 8.25 7.55 2drqA1 ILE 188 HA -0.47 0.19 0.44 -0.75 4.18 3.58 2drqA1 ILE 188 HB -0.38 0.04 0.13 -0.04 1.89 1.65 2drqA1 ILE 188 HG12 -0.28 -0.06 -0.09 -0.04 1.49 1.01 2drqA1 ILE 188 HG13 -0.25 -0.13 -0.18 -0.04 1.21 0.60 2drqA1 ILE 188 HG23 -1.11 0.02 -0.04 -0.04 0.93 -0.24 2drqA1 ILE 188 HD13 -0.10 0.01 -0.07 -0.04 0.88 0.68 2drqA1 PRO 189 HA -0.07 0.26 0.25 -0.51 4.44 4.38 2drqA1 PRO 189 HB2 0.24 -0.04 -0.03 -0.04 2.28 2.41 2drqA1 PRO 189 HB3 0.18 0.26 -0.18 -0.04 2.02 2.24 2drqA1 PRO 189 HG2 -0.22 0.02 0.03 -0.04 2.03 1.82 2drqA1 PRO 189 HG3 -0.35 0.02 -0.03 -0.04 2.03 1.63 2drqA1 PRO 189 HD2 -0.29 0.05 0.17 -0.04 3.68 3.57 2drqA1 PRO 189 HD3 -0.36 0.12 0.16 -0.04 3.65 3.53 2drqA1 GLU 190 H -0.13 -0.00 -0.27 -0.55 8.60 7.65 2drqA1 GLU 190 HA -0.52 0.27 0.63 -0.75 4.29 3.92 2drqA1 GLU 190 HB2 -0.26 0.01 0.14 -0.04 2.09 1.94 2drqA1 GLU 190 HB3 -0.41 0.02 -0.00 -0.04 1.99 1.56 2drqA1 GLU 190 HG2 -0.09 -0.01 -0.15 -0.04 2.34 2.05 2drqA1 GLU 190 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.22 2drqA1 VAL 191 H -0.19 0.38 -0.31 -0.55 8.24 7.58 2drqA1 VAL 191 HA -0.07 0.22 0.96 -0.75 4.13 4.49 2drqA1 VAL 191 HB -0.26 -0.11 0.10 -0.04 2.12 1.81 2drqA1 VAL 191 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 2drqA1 VAL 191 HG23 -0.77 0.01 0.02 -0.04 0.95 0.17 2drqA1 GLU 192 H -0.00 0.11 0.04 -0.55 8.60 8.20 2drqA1 GLU 192 HA -0.01 0.26 0.78 -0.75 4.29 4.57 2drqA1 GLU 192 HB2 0.04 -0.04 0.15 -0.04 2.09 2.20 2drqA1 GLU 192 HB3 0.12 -0.04 0.19 -0.04 1.99 2.22 2drqA1 GLU 192 HG2 0.05 0.02 -0.35 -0.04 2.34 2.02 2drqA1 GLU 192 HG3 0.10 -0.02 -0.02 -0.04 2.34 2.35 2drqA1 PHE 193 H -0.52 0.26 -0.05 -0.55 8.34 7.47 2drqA1 PHE 193 HA -0.72 0.04 0.36 -0.75 4.62 3.55 2drqA1 PHE 193 HB2 -0.20 0.09 0.09 -0.04 3.15 3.10 2drqA1 PHE 193 HB3 -0.06 0.05 0.04 -0.04 3.06 3.05 2drqA1 PHE 193 HD2 -0.17 0.15 -0.11 -0.04 7.28 7.11 2drqA1 PHE 193 HE2 -0.64 0.03 -0.06 -0.04 7.38 6.67 2drqA1 PHE 193 HZ -0.35 0.01 -0.07 -0.04 7.32 6.87 2drqA1 SER 194 H 0.20 0.77 0.27 -0.55 8.46 9.14 2drqA1 SER 194 HA -0.07 0.06 0.89 -0.75 4.49 4.62 2drqA1 SER 194 HB2 0.16 0.02 -0.23 -0.04 3.95 3.86 2drqA1 SER 194 HB3 0.21 0.06 -0.12 -0.04 3.93 4.03 2drqA1 ASP 195 H 0.16 0.30 -0.15 -0.55 8.40 8.15 2drqA1 ASP 195 HA 0.01 0.25 0.83 -0.75 4.63 4.98 2drqA1 ASP 195 HB2 -0.43 0.00 -0.19 -0.04 2.71 2.05 2drqA1 ASP 195 HB3 -0.92 -0.04 0.03 -0.04 2.70 1.73 2drqA1 PRO 196 HA 0.34 0.05 0.35 -0.51 4.44 4.67 2drqA1 PRO 196 HB2 0.13 0.03 -0.02 -0.04 2.28 2.38 2drqA1 PRO 196 HB3 0.06 0.05 0.01 -0.04 2.02 2.09 2drqA1 PRO 196 HG2 0.06 0.19 -0.09 -0.04 2.03 2.16 2drqA1 PRO 196 HG3 0.00 0.05 -0.08 -0.04 2.03 1.96 2drqA1 PRO 196 HD2 0.10 0.36 -0.15 -0.04 3.68 3.95 2drqA1 PRO 196 HD3 0.16 0.00 -0.17 -0.04 3.65 3.61 2drqA1 SER 197 H 0.16 0.20 -0.25 -0.55 8.46 8.02 2drqA1 SER 197 HA 0.22 0.10 0.36 -0.75 4.49 4.42 2drqA1 SER 197 HB2 0.23 -0.07 0.06 -0.04 3.95 4.13 2drqA1 SER 197 HB3 0.17 0.01 -0.03 -0.04 3.93 4.03 2drqA1 TYR 198 H 0.33 0.51 -0.42 -0.55 8.29 8.16 2drqA1 TYR 198 HA 0.07 0.04 0.60 -0.75 4.56 4.52 2drqA1 TYR 198 HB2 0.00 0.26 0.02 -0.04 3.06 3.31 2drqA1 TYR 198 HB3 -0.12 -0.05 -0.05 -0.04 2.98 2.71 2drqA1 TYR 198 HD2 -0.04 0.10 -0.21 -0.04 7.15 6.95 2drqA1 TYR 198 HE2 -0.12 0.16 0.06 -0.04 6.85 6.91 2drqA1 HIS 199 H 0.40 0.45 -0.23 -0.55 8.41 8.49 2drqA1 HIS 199 HA 0.29 -0.03 0.49 -0.75 4.63 4.62 2drqA1 HIS 199 HB2 0.20 0.25 0.22 -0.04 3.26 3.90 2drqA1 HIS 199 HB3 0.20 -0.04 -0.01 -0.04 3.20 3.32 2drqA1 HIS 199 HD2 0.23 0.11 -0.10 -0.04 6.97 7.17 2drqA1 HIS 199 HE1 -0.25 -0.02 -0.02 -0.04 7.75 7.42 2drqA1 LEU 200 H -0.08 0.14 0.06 -0.55 8.37 7.94 2drqA1 LEU 200 HA -0.22 0.24 0.83 -0.75 4.35 4.45 2drqA1 LEU 200 HB2 -0.80 -0.02 0.16 -0.04 1.64 0.95 2drqA1 LEU 200 HB3 -1.42 -0.11 0.09 -0.04 1.64 0.15 2drqA1 LEU 200 HG -0.22 0.23 -0.38 -0.04 1.64 1.23 2drqA1 LEU 200 HD13 -1.27 -0.02 -0.06 -0.04 0.93 -0.47 2drqA1 LEU 200 HD23 -0.22 0.07 -0.20 -0.04 0.89 0.50 2drqA1 PRO 201 HA -0.20 0.04 0.44 -0.51 4.44 4.21 2drqA1 PRO 201 HB2 -0.02 0.07 -0.01 -0.04 2.28 2.28 2drqA1 PRO 201 HB3 0.07 0.22 0.18 -0.04 2.02 2.45 2drqA1 PRO 201 HG2 0.12 -0.03 0.06 -0.04 2.03 2.14 2drqA1 PRO 201 HG3 0.08 0.11 -0.04 -0.04 2.03 2.13 2drqA1 PRO 201 HD2 0.09 0.27 0.06 -0.04 3.68 4.07 2drqA1 PRO 201 HD3 0.11 0.11 -0.27 -0.04 3.65 3.56 2drqA1 HIS 202 H 0.37 0.18 -0.16 -0.55 8.41 8.25 2drqA1 HIS 202 HA -0.26 0.12 0.57 -0.75 4.63 4.30 2drqA1 HIS 202 HB2 0.61 0.05 -0.03 -0.04 3.26 3.85 2drqA1 HIS 202 HB3 0.22 0.03 0.12 -0.04 3.20 3.53 2drqA1 HIS 202 HD2 -0.81 0.05 -0.19 -0.04 6.97 5.98 2drqA1 HIS 202 HE1 -0.26 0.10 0.07 -0.04 7.75 7.62 2drqA1 PHE 203 H -0.63 0.18 -0.26 -0.55 8.34 7.07 2drqA1 PHE 203 HA -0.45 0.10 0.60 -0.75 4.62 4.12 2drqA1 PHE 203 HB2 -0.83 0.18 0.16 -0.04 3.15 2.61 2drqA1 PHE 203 HB3 -1.00 -0.02 -0.03 -0.04 3.06 1.97 2drqA1 PHE 203 HD2 -0.63 -0.03 -0.11 -0.04 7.28 6.47 2drqA1 PHE 203 HE2 -0.71 -0.01 -0.07 -0.04 7.38 6.56 2drqA1 PHE 203 HZ -0.70 0.01 -0.05 -0.04 7.32 6.53 2drqA1 TYR 204 H -0.69 0.38 -0.08 -0.55 8.29 7.35 2drqA1 TYR 204 HA -0.46 -0.01 0.35 -0.75 4.56 3.69 2drqA1 TYR 204 HB2 0.04 0.06 0.08 -0.04 3.06 3.20 2drqA1 TYR 204 HB3 0.41 0.04 0.09 -0.04 2.98 3.49 2drqA1 TYR 204 HD2 0.04 0.01 -0.26 -0.04 7.15 6.90 2drqA1 TYR 204 HE2 0.40 -0.00 -0.06 -0.04 6.85 7.15 2drqA1 GLU 205 H -0.34 0.46 -0.21 -0.55 8.60 7.96 2drqA1 GLU 205 HA -0.29 0.04 0.42 -0.75 4.29 3.71 2drqA1 GLU 205 HB2 -1.06 0.12 0.09 -0.04 2.09 1.20 2drqA1 GLU 205 HB3 -1.05 -0.00 -0.00 -0.04 1.99 0.90 2drqA1 GLU 205 HG2 -0.46 0.20 0.13 -0.04 2.34 2.17 2drqA1 GLU 205 HG3 -1.27 -0.06 0.02 -0.04 2.34 0.99 2drqA1 LEU 206 H -0.45 0.32 -0.33 -0.55 8.37 7.37 2drqA1 LEU 206 HA -0.80 0.10 0.53 -0.75 4.35 3.43 2drqA1 LEU 206 HB2 -0.55 0.11 0.14 -0.04 1.64 1.29 2drqA1 LEU 206 HB3 -1.21 -0.03 0.03 -0.04 1.64 0.39 2drqA1 LEU 206 HG -0.11 0.09 0.05 -0.04 1.64 1.63 2drqA1 LEU 206 HD13 -0.19 -0.02 -0.01 -0.04 0.93 0.67 2drqA1 LEU 206 HD23 -0.52 0.00 -0.05 -0.04 0.89 0.29 2drqA1 PHE 207 H -0.50 0.49 -0.08 -0.55 8.34 7.69 2drqA1 PHE 207 HA -0.38 -0.02 0.48 -0.75 4.62 3.95 2drqA1 PHE 207 HB2 -0.77 0.14 0.11 -0.04 3.15 2.58 2drqA1 PHE 207 HB3 -1.50 -0.07 0.01 -0.04 3.06 1.46 2drqA1 PHE 207 HD2 -1.01 -0.02 -0.10 -0.04 7.28 6.10 2drqA1 PHE 207 HE2 0.06 -0.04 -0.13 -0.04 7.38 7.23 2drqA1 PHE 207 HZ 0.12 0.19 0.08 -0.04 7.32 7.66 2drqA1 SER 208 H -0.08 0.50 -0.42 -0.55 8.46 7.91 2drqA1 SER 208 HA 0.21 -0.04 0.47 -0.75 4.49 4.37 2drqA1 SER 208 HB2 0.07 0.07 0.18 -0.04 3.95 4.23 2drqA1 SER 208 HB3 0.06 0.06 -0.03 -0.04 3.93 3.97 2drqA1 LEU 209 H -0.31 0.28 -0.61 -0.55 8.37 7.17 2drqA1 LEU 209 HA -0.03 0.10 0.77 -0.75 4.35 4.44 2drqA1 LEU 209 HB2 -1.15 0.15 0.13 -0.04 1.64 0.73 2drqA1 LEU 209 HB3 -0.20 -0.06 0.04 -0.04 1.64 1.38 2drqA1 LEU 209 HG -0.29 0.19 0.01 -0.04 1.64 1.51 2drqA1 LEU 209 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2drqA1 LEU 209 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 2drqA1 TRP 210 H -0.14 0.13 -0.00 -0.55 7.97 7.41 2drqA1 TRP 210 HA -0.10 0.20 0.79 -0.75 4.62 4.76 2drqA1 TRP 210 HB2 -1.07 -0.01 -0.00 -0.04 3.23 2.11 2drqA1 TRP 210 HB3 -0.85 -0.08 0.04 -0.04 3.23 2.30 2drqA1 TRP 210 HD1 -0.04 0.17 -0.38 -0.04 7.22 6.93 2drqA1 TRP 210 HE1 0.03 0.01 -0.03 -0.04 10.20 10.16 2drqA1 TRP 210 HE3 -0.58 -0.07 -0.09 -0.04 7.59 6.81 2drqA1 TRP 210 HZ2 -0.18 -0.02 -0.03 -0.04 7.44 7.17 2drqA1 TRP 210 HZ3 0.06 -0.05 -0.04 -0.04 7.13 7.06 2drqA1 TRP 210 HH2 -0.13 -0.02 -0.12 -0.04 7.19 6.88 2drqA1 ALA 211 H 0.07 0.50 0.13 -0.55 8.40 8.55 2drqA1 ALA 211 HA 0.34 -0.01 0.47 -0.75 4.34 4.39 2drqA1 ALA 211 HB3 0.19 -0.02 0.02 -0.04 1.41 1.56 2drqA1 ASN 212 H 0.23 0.09 0.10 -0.55 8.53 8.40 2drqA1 ASN 212 HA 0.14 0.09 0.48 -0.75 4.76 4.72 2drqA1 ASN 212 HB2 0.18 -0.01 0.05 -0.04 2.88 3.06 2drqA1 ASN 212 HB3 0.10 -0.08 0.04 -0.04 2.79 2.81 2drqA1 ASN 212 HD21 0.05 0.03 -0.05 -0.04 7.03 7.02 2drqA1 ASN 212 HD22 0.13 -0.02 0.01 -0.04 7.74 7.83 2drqA1 GLU 213 H 0.11 0.15 0.16 -0.55 8.60 8.47 2drqA1 GLU 213 HA 0.12 0.19 0.31 -0.75 4.29 4.16 2drqA1 GLU 213 HB2 0.07 -0.06 0.14 -0.04 2.09 2.20 2drqA1 GLU 213 HB3 0.08 0.02 0.05 -0.04 1.99 2.09 2drqA1 GLU 213 HG2 0.10 0.13 0.05 -0.04 2.34 2.57 2drqA1 GLU 213 HG3 0.09 -0.01 0.10 -0.04 2.34 2.48 2drqA1 GLU 214 H 0.09 0.06 -0.29 -0.55 8.60 7.91 2drqA1 GLU 214 HA 0.08 0.08 0.26 -0.75 4.29 3.95 2drqA1 GLU 214 HB2 0.06 0.04 0.09 -0.04 2.09 2.24 2drqA1 GLU 214 HB3 0.05 -0.03 0.06 -0.04 1.99 2.03 2drqA1 GLU 214 HG2 0.11 -0.08 -0.12 -0.04 2.34 2.21 2drqA1 GLU 214 HG3 0.17 0.06 -0.34 -0.04 2.34 2.20 2drqA1 ASP 215 H 0.18 0.55 -0.67 -0.55 8.40 7.91 2drqA1 ASP 215 HA 0.07 0.14 0.87 -0.75 4.63 4.96 2drqA1 ASP 215 HB2 0.32 0.10 -0.08 -0.04 2.71 3.01 2drqA1 ASP 215 HB3 0.00 -0.05 0.04 -0.04 2.70 2.66 2drqA1 ARG 216 H 0.17 0.50 -0.05 -0.55 8.46 8.52 2drqA1 ARG 216 HA 0.31 0.06 0.40 -0.75 4.34 4.36 2drqA1 ARG 216 HB2 0.12 -0.00 0.14 -0.04 1.90 2.12 2drqA1 ARG 216 HB3 0.11 0.24 0.12 -0.04 1.80 2.23 2drqA1 ARG 216 HG2 0.17 -0.02 -0.27 -0.04 1.67 1.51 2drqA1 ARG 216 HG3 0.18 0.01 -0.26 -0.04 1.67 1.55 2drqA1 ARG 216 HD2 0.11 -0.14 -0.02 -0.04 3.22 3.12 2drqA1 ARG 216 HD3 0.10 0.17 -0.09 -0.04 3.22 3.36 2drqA1 VAL 217 H 0.10 0.16 -0.15 -0.55 8.24 7.80 2drqA1 VAL 217 HA 0.04 0.12 0.55 -0.75 4.13 4.08 2drqA1 VAL 217 HB 0.05 0.00 0.05 -0.04 2.12 2.18 2drqA1 VAL 217 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 2drqA1 VAL 217 HG23 0.04 0.02 0.02 -0.04 0.95 0.98 2drqA1 PHE 218 H 0.10 0.10 -0.22 -0.55 8.34 7.77 2drqA1 PHE 218 HA -0.18 0.05 0.37 -0.75 4.62 4.11 2drqA1 PHE 218 HB2 -0.27 0.02 0.10 -0.04 3.15 2.95 2drqA1 PHE 218 HB3 -0.42 0.11 0.14 -0.04 3.06 2.84 2drqA1 PHE 218 HD2 -1.14 0.05 -0.10 -0.04 7.28 6.04 2drqA1 PHE 218 HE2 -1.54 0.00 -0.13 -0.04 7.38 5.67 2drqA1 PHE 218 HZ -0.56 -0.03 -0.21 -0.04 7.32 6.48 2drqA1 TRP 219 H 0.14 0.57 -0.25 -0.55 7.97 7.88 2drqA1 TRP 219 HA -0.27 -0.03 0.26 -0.75 4.62 3.82 2drqA1 TRP 219 HB2 0.05 0.11 -0.04 -0.04 3.23 3.31 2drqA1 TRP 219 HB3 0.07 0.12 -0.05 -0.04 3.23 3.33 2drqA1 TRP 219 HD1 0.10 0.07 -0.32 -0.04 7.22 7.03 2drqA1 TRP 219 HE1 -0.06 -0.03 -0.09 -0.04 10.20 9.98 2drqA1 TRP 219 HE3 -0.23 -0.05 0.02 -0.04 7.59 7.29 2drqA1 TRP 219 HZ2 -0.46 0.03 -0.04 -0.04 7.44 6.92 2drqA1 TRP 219 HZ3 -1.31 -0.02 -0.08 -0.04 7.13 5.67 2drqA1 TRP 219 HH2 -2.44 -0.02 -0.11 -0.04 7.19 4.59 2drqA1 LYS 220 H 0.09 0.47 -0.17 -0.55 8.42 8.26 2drqA1 LYS 220 HA -0.00 0.02 0.53 -0.75 4.32 4.11 2drqA1 LYS 220 HB2 0.00 0.05 0.16 -0.04 1.87 2.04 2drqA1 LYS 220 HB3 0.00 0.10 0.21 -0.04 1.79 2.05 2drqA1 LYS 220 HG2 -0.03 -0.03 -0.26 -0.04 1.46 1.10 2drqA1 LYS 220 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.40 2drqA1 LYS 220 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2drqA1 LYS 220 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2drqA1 LYS 220 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2drqA1 LYS 220 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2drqA1 GLU 221 H -0.12 0.63 -0.12 -0.55 8.60 8.45 2drqA1 GLU 221 HA -0.09 -0.01 0.51 -0.75 4.29 3.95 2drqA1 GLU 221 HB2 -0.31 0.14 0.15 -0.04 2.09 2.02 2drqA1 GLU 221 HB3 -0.17 -0.04 -0.02 -0.04 1.99 1.72 2drqA1 GLU 221 HG2 -0.07 -0.06 0.01 -0.04 2.34 2.19 2drqA1 GLU 221 HG3 -0.07 0.16 0.03 -0.04 2.34 2.41 2drqA1 ALA 222 H -0.44 0.64 -0.05 -0.55 8.40 8.01 2drqA1 ALA 222 HA -0.19 0.15 0.56 -0.75 4.34 4.11 2drqA1 ALA 222 HB3 -0.51 -0.01 0.06 -0.04 1.41 0.91 2drqA1 ALA 223 H 0.08 0.56 -0.23 -0.55 8.40 8.26 2drqA1 ALA 223 HA 0.32 -0.11 0.49 -0.75 4.34 4.29 2drqA1 ALA 223 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2drqA1 GLU 224 H -0.00 0.46 -0.21 -0.55 8.60 8.30 2drqA1 GLU 224 HA -0.01 0.01 0.48 -0.75 4.29 4.02 2drqA1 GLU 224 HB2 -0.03 0.03 0.11 -0.04 2.09 2.16 2drqA1 GLU 224 HB3 -0.03 0.13 0.17 -0.04 1.99 2.21 2drqA1 GLU 224 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.25 2drqA1 GLU 224 HG3 -0.03 -0.01 -0.21 -0.04 2.34 2.06 2drqA1 ALA 225 H -0.01 0.68 -0.02 -0.55 8.40 8.50 2drqA1 ALA 225 HA 0.00 -0.01 0.50 -0.75 4.34 4.08 2drqA1 ALA 225 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2drqA1 SER 226 H 0.17 0.66 -0.20 -0.55 8.46 8.55 2drqA1 SER 226 HA 0.28 -0.01 0.45 -0.75 4.49 4.46 2drqA1 SER 226 HB2 0.35 0.15 0.16 -0.04 3.95 4.58 2drqA1 SER 226 HB3 0.37 -0.08 -0.06 -0.04 3.93 4.12 2drqA1 ARG 227 H 0.05 0.47 -0.15 -0.55 8.46 8.28 2drqA1 ARG 227 HA -0.08 -0.00 0.46 -0.75 4.34 3.96 2drqA1 ARG 227 HB2 -0.05 0.14 0.17 -0.04 1.90 2.13 2drqA1 ARG 227 HB3 -0.11 -0.06 0.03 -0.04 1.80 1.63 2drqA1 ARG 227 HG2 0.01 -0.09 0.03 -0.04 1.67 1.58 2drqA1 ARG 227 HG3 0.01 0.30 0.11 -0.04 1.67 2.05 2drqA1 ARG 227 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 2drqA1 ARG 227 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2drqA1 GLU 228 H -0.05 0.49 -0.18 -0.55 8.60 8.32 2drqA1 GLU 228 HA -0.20 0.00 0.41 -0.75 4.29 3.75 2drqA1 GLU 228 HB2 -0.02 0.14 0.18 -0.04 2.09 2.35 2drqA1 GLU 228 HB3 -0.05 -0.04 0.00 -0.04 1.99 1.86 2drqA1 GLU 228 HG2 -0.06 0.14 0.07 -0.04 2.34 2.45 2drqA1 GLU 228 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.23 2drqA1 TYR 229 H 0.07 0.56 -0.13 -0.55 8.29 8.25 2drqA1 TYR 229 HA -0.09 0.03 0.40 -0.75 4.56 4.15 2drqA1 TYR 229 HB2 -0.07 0.12 0.11 -0.04 3.06 3.18 2drqA1 TYR 229 HB3 -0.24 0.08 0.15 -0.04 2.98 2.93 2drqA1 TYR 229 HD2 -0.51 0.04 -0.05 -0.04 7.15 6.59 2drqA1 TYR 229 HE2 0.01 -0.02 -0.15 -0.04 6.85 6.65 2drqA1 LEU 230 H -0.12 0.55 -0.14 -0.55 8.37 8.12 2drqA1 LEU 230 HA -0.19 -0.04 0.41 -0.75 4.35 3.78 2drqA1 LEU 230 HB2 -0.26 0.14 0.13 -0.04 1.64 1.60 2drqA1 LEU 230 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 2drqA1 LEU 230 HG 0.02 0.06 0.08 -0.04 1.64 1.76 2drqA1 LEU 230 HD13 0.13 -0.00 -0.02 -0.04 0.93 1.00 2drqA1 LEU 230 HD23 0.10 0.01 0.02 -0.04 0.89 0.97 2drqA1 LYS 231 H -0.54 0.36 -0.33 -0.55 8.42 7.36 2drqA1 LYS 231 HA -0.31 -0.00 0.44 -0.75 4.32 3.69 2drqA1 LYS 231 HB2 -0.35 0.22 0.13 -0.04 1.87 1.83 2drqA1 LYS 231 HB3 -0.31 -0.07 0.02 -0.04 1.79 1.39 2drqA1 LYS 231 HG2 -2.62 -0.09 0.02 -0.04 1.46 -1.27 2drqA1 LYS 231 HG3 -0.93 0.30 0.12 -0.04 1.46 0.91 2drqA1 LYS 231 HD2 -0.34 0.01 0.02 -0.04 1.69 1.34 2drqA1 LYS 231 HD3 -0.44 -0.04 0.01 -0.04 1.68 1.16 2drqA1 LYS 231 HE2 -0.53 -0.12 -0.01 -0.04 2.99 2.29 2drqA1 LYS 231 HE3 -0.44 0.06 -0.09 -0.04 2.99 2.48 2drqA1 ILE 232 H -0.20 0.34 -0.21 -0.55 8.25 7.63 2drqA1 ILE 232 HA -0.05 0.11 0.67 -0.75 4.18 4.16 2drqA1 ILE 232 HB -0.05 -0.02 0.07 -0.04 1.89 1.85 2drqA1 ILE 232 HG12 -0.11 0.04 0.13 -0.04 1.49 1.51 2drqA1 ILE 232 HG13 -0.26 0.03 -0.07 -0.04 1.21 0.87 2drqA1 ILE 232 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.80 2drqA1 ILE 232 HD13 0.09 0.05 -0.17 -0.04 0.88 0.80 2drqA1 ALA 233 H -0.26 0.33 -0.09 -0.55 8.40 7.83 2drqA1 ALA 233 HA -0.14 0.30 0.58 -0.75 4.34 4.32 2drqA1 ALA 233 HB3 -0.41 -0.06 0.03 -0.04 1.41 0.93 2drqA1 CYS 234 H 0.07 0.43 -0.16 -0.55 8.50 8.29 2drqA1 CYS 234 HA 0.09 0.05 0.31 -0.75 4.58 4.28 2drqA1 CYS 234 HB2 0.29 0.04 -0.04 -0.04 2.97 3.22 2drqA1 CYS 234 HB3 0.11 0.03 -0.23 -0.04 2.97 2.84 2drqA1 HIS 235 H 0.12 0.67 0.08 -0.55 8.41 8.73 2drqA1 HIS 235 HA -0.01 0.12 0.38 -0.75 4.63 4.37 2drqA1 HIS 235 HB2 -0.06 0.15 0.12 -0.04 3.26 3.44 2drqA1 HIS 235 HB3 -0.11 -0.32 0.13 -0.04 3.20 2.85 2drqA1 HIS 235 HD2 -0.02 -0.01 -0.09 -0.04 6.97 6.81 2drqA1 HIS 235 HE1 -0.04 0.06 0.05 -0.04 7.75 7.78 2drqA1 PRO 236 HA -0.02 0.20 0.42 -0.51 4.44 4.53 2drqA1 PRO 236 HB2 -0.07 -0.01 0.01 -0.04 2.28 2.17 2drqA1 PRO 236 HB3 -0.06 0.09 0.12 -0.04 2.02 2.13 2drqA1 PRO 236 HG2 -0.36 -0.05 0.07 -0.04 2.03 1.65 2drqA1 PRO 236 HG3 -0.20 0.04 0.08 -0.04 2.03 1.91 2drqA1 PRO 236 HD2 -1.07 -0.02 0.21 -0.04 3.68 2.75 2drqA1 PRO 236 HD3 -0.24 0.29 0.17 -0.04 3.65 3.83 2drqA1 GLU 237 H 0.26 -0.03 -0.24 -0.55 8.60 8.05 2drqA1 GLU 237 HA 0.03 0.22 0.80 -0.75 4.29 4.58 2drqA1 GLU 237 HB2 0.20 -0.02 0.06 -0.04 2.09 2.29 2drqA1 GLU 237 HB3 0.06 0.04 0.01 -0.04 1.99 2.05 2drqA1 GLU 237 HG2 0.13 -0.05 -0.01 -0.04 2.34 2.36 2drqA1 GLU 237 HG3 0.11 0.01 -0.00 -0.04 2.34 2.41 2drqA1 THR 238 H 0.23 -0.02 -0.01 -0.55 8.28 7.93 2drqA1 THR 238 HA -0.12 0.24 0.56 -0.75 4.39 4.31 2drqA1 THR 238 HB -0.82 0.02 0.03 -0.04 4.32 3.50 2drqA1 THR 238 HG23 -0.38 -0.03 -0.20 -0.04 1.22 0.57 2drqA1 GLY 239 H -0.00 0.29 -0.23 -0.55 8.43 7.94 2drqA1 GLY 239 HA2 -0.04 0.18 0.17 -0.51 4.01 3.80 2drqA1 GLY 239 HA3 -0.11 0.08 0.38 -0.51 4.01 3.85 2drqA1 LEU 240 H -0.22 0.03 -0.37 -0.55 8.37 7.26 2drqA1 LEU 240 HA -0.22 0.07 0.44 -0.75 4.35 3.89 2drqA1 LEU 240 HB2 -0.29 0.03 0.11 -0.04 1.64 1.46 2drqA1 LEU 240 HB3 -0.34 -0.03 -0.05 -0.04 1.64 1.17 2drqA1 LEU 240 HG -0.83 0.04 -0.13 -0.04 1.64 0.67 2drqA1 LEU 240 HD13 -1.16 0.00 -0.08 -0.04 0.93 -0.35 2drqA1 LEU 240 HD23 -1.35 0.01 -0.10 -0.04 0.89 -0.60 2drqA1 ALA 241 H 0.35 0.13 0.17 -0.55 8.40 8.51 2drqA1 ALA 241 HA 0.13 0.37 0.76 -0.75 4.34 4.84 2drqA1 ALA 241 HB3 0.18 0.00 -0.02 -0.04 1.41 1.53 2drqA1 PRO 242 HA 0.11 0.14 0.21 -0.51 4.44 4.38 2drqA1 PRO 242 HB2 -0.03 0.13 0.03 -0.04 2.28 2.36 2drqA1 PRO 242 HB3 0.01 0.09 0.02 -0.04 2.02 2.09 2drqA1 PRO 242 HG2 0.02 -0.06 -0.25 -0.04 2.03 1.70 2drqA1 PRO 242 HG3 0.00 0.05 -0.03 -0.04 2.03 2.01 2drqA1 PRO 242 HD2 0.05 0.16 0.16 -0.04 3.68 4.01 2drqA1 PRO 242 HD3 0.07 0.20 0.19 -0.04 3.65 4.07 2drqA1 GLU 243 H -0.02 0.27 0.21 -0.55 8.60 8.51 2drqA1 GLU 243 HA 0.05 -0.03 0.59 -0.75 4.29 4.14 2drqA1 GLU 243 HB2 -0.10 0.11 0.29 -0.04 2.09 2.34 2drqA1 GLU 243 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 2drqA1 GLU 243 HG2 -0.05 -0.25 0.06 -0.04 2.34 2.06 2drqA1 GLU 243 HG3 -0.02 0.30 0.14 -0.04 2.34 2.72 2drqA1 TYR 244 H -0.08 0.60 0.24 -0.55 8.29 8.50 2drqA1 TYR 244 HA -0.13 0.25 1.07 -0.75 4.56 5.00 2drqA1 TYR 244 HB2 -0.35 0.03 0.07 -0.04 3.06 2.76 2drqA1 TYR 244 HB3 -0.26 0.06 0.10 -0.04 2.98 2.83 2drqA1 TYR 244 HD2 -0.43 0.06 -0.37 -0.04 7.15 6.37 2drqA1 TYR 244 HE2 -0.67 -0.01 -0.06 -0.04 6.85 6.06 2drqA1 ALA 245 H 0.09 0.61 0.13 -0.55 8.40 8.68 2drqA1 ALA 245 HA -0.18 0.01 0.75 -0.75 4.34 4.17 2drqA1 ALA 245 HB3 0.07 0.04 -0.31 -0.04 1.41 1.17 2drqA1 TYR 246 H -0.09 0.57 0.09 -0.55 8.29 8.31 2drqA1 TYR 246 HA 0.02 0.05 0.60 -0.75 4.56 4.48 2drqA1 TYR 246 HB2 0.04 -0.03 0.05 -0.04 3.06 3.08 2drqA1 TYR 246 HB3 0.01 -0.03 0.18 -0.04 2.98 3.10 2drqA1 TYR 246 HD2 -0.06 0.06 -0.04 -0.04 7.15 7.07 2drqA1 TYR 246 HE2 -0.16 0.05 -0.01 -0.04 6.85 6.69 2drqA1 TYR 247 H 0.08 0.23 0.19 -0.55 8.29 8.24 2drqA1 TYR 247 HA 0.14 0.13 0.37 -0.75 4.56 4.45 2drqA1 TYR 247 HB2 0.10 -0.02 0.08 -0.04 3.06 3.18 2drqA1 TYR 247 HB3 0.06 0.06 0.01 -0.04 2.98 3.07 2drqA1 TYR 247 HD2 -0.00 0.02 -0.07 -0.04 7.15 7.06 2drqA1 TYR 247 HE2 -0.03 0.08 -0.16 -0.04 6.85 6.70 2drqA1 ASP 248 H 0.27 -0.03 -0.29 -0.55 8.40 7.80 2drqA1 ASP 248 HA 0.16 0.15 0.39 -0.75 4.63 4.58 2drqA1 ASP 248 HB2 0.08 0.07 0.11 -0.04 2.71 2.92 2drqA1 ASP 248 HB3 0.10 -0.01 0.06 -0.04 2.70 2.81 2drqA1 GLY 249 H 0.28 0.36 -0.66 -0.55 8.43 7.87 2drqA1 GLY 249 HA2 -0.11 0.03 0.10 -0.51 4.01 3.52 2drqA1 GLY 249 HA3 -0.03 0.20 0.39 -0.51 4.01 4.06 2drqA1 THR 250 H 0.14 -0.09 -0.34 -0.55 8.28 7.44 2drqA1 THR 250 HA 0.04 0.25 0.43 -0.75 4.39 4.36 2drqA1 THR 250 HB 0.09 0.05 0.09 -0.04 4.32 4.51 2drqA1 THR 250 HG23 0.05 0.03 -0.05 -0.04 1.22 1.21 2drqA1 PRO 251 HA -0.11 0.24 0.63 -0.51 4.44 4.69 2drqA1 PRO 251 HB2 -0.07 -0.14 0.13 -0.04 2.28 2.17 2drqA1 PRO 251 HB3 -0.09 0.11 0.25 -0.04 2.02 2.25 2drqA1 PRO 251 HG2 0.04 -0.04 0.18 -0.04 2.03 2.17 2drqA1 PRO 251 HG3 0.02 0.16 0.17 -0.04 2.03 2.34 2drqA1 PRO 251 HD2 0.04 0.02 0.23 -0.04 3.68 3.93 2drqA1 PRO 251 HD3 0.04 0.21 0.28 -0.04 3.65 4.14 2drqA1 ASN 252 H -0.32 0.64 0.00 -0.55 8.53 8.31 2drqA1 ASN 252 HA -0.55 0.15 0.84 -0.75 4.76 4.46 2drqA1 ASN 252 HB2 -1.60 0.04 -0.10 -0.04 2.88 1.17 2drqA1 ASN 252 HB3 -0.63 0.01 -0.10 -0.04 2.79 2.03 2drqA1 ASN 252 HD21 -1.01 0.02 -0.07 -0.04 7.03 5.93 2drqA1 ASN 252 HD22 -2.41 0.05 -0.09 -0.04 7.74 5.25 2drqA1 ASP 253 H -0.14 0.36 -0.03 -0.55 8.40 8.03 2drqA1 ASP 253 HA -0.26 -0.08 0.71 -0.75 4.63 4.24 2drqA1 ASP 253 HB2 -0.21 0.11 -0.04 -0.04 2.71 2.54 2drqA1 ASP 253 HB3 -0.09 0.13 0.02 -0.04 2.70 2.72 2drqA1 GLU 254 H -0.15 0.14 -0.29 -0.55 8.60 7.75 2drqA1 GLU 254 HA -0.04 0.13 0.34 -0.75 4.29 3.97 2drqA1 GLU 254 HB2 -0.10 -0.03 0.01 -0.04 2.09 1.92 2drqA1 GLU 254 HB3 -0.03 0.09 0.00 -0.04 1.99 2.01 2drqA1 GLU 254 HG2 0.00 0.07 0.03 -0.04 2.34 2.41 2drqA1 GLU 254 HG3 -0.00 -0.11 0.03 -0.04 2.34 2.22 2drqA1 LYS 255 H -0.08 -0.06 -0.36 -0.55 8.42 7.37 2drqA1 LYS 255 HA -0.03 0.29 0.78 -0.75 4.32 4.60 2drqA1 LYS 255 HB2 0.14 -0.06 -0.01 -0.04 1.87 1.90 2drqA1 LYS 255 HB3 0.10 0.05 0.14 -0.04 1.79 2.04 2drqA1 LYS 255 HG2 0.02 -0.10 -0.35 -0.04 1.46 0.98 2drqA1 LYS 255 HG3 0.07 0.02 -0.07 -0.04 1.46 1.44 2drqA1 LYS 255 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 2drqA1 LYS 255 HD3 0.01 0.08 0.06 -0.04 1.68 1.79 2drqA1 LYS 255 HE2 0.01 0.07 -0.11 -0.04 2.99 2.92 2drqA1 LYS 255 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.88 2drqA1 GLY 256 H -0.15 0.31 -0.29 -0.55 8.43 7.75 2drqA1 GLY 256 HA2 -0.21 0.06 0.31 -0.51 4.01 3.65 2drqA1 GLY 256 HA3 -0.31 0.20 0.53 -0.51 4.01 3.93 2drqA1 TYR 257 H -0.24 0.01 -0.16 -0.55 8.29 7.35 2drqA1 TYR 257 HA -0.42 0.18 0.81 -0.75 4.56 4.38 2drqA1 TYR 257 HB2 -1.12 0.06 0.08 -0.04 3.06 2.04 2drqA1 TYR 257 HB3 -1.39 -0.08 0.20 -0.04 2.98 1.66 2drqA1 TYR 257 HD2 -0.49 -0.10 -0.09 -0.04 7.15 6.43 2drqA1 TYR 257 HE2 -0.11 0.00 -0.03 -0.04 6.85 6.67 2drqA1 GLY 258 H -0.49 0.04 -0.31 -0.55 8.43 7.13 2drqA1 GLY 258 HA2 -0.23 0.25 0.56 -0.51 4.01 4.08 2drqA1 GLY 258 HA3 -0.37 -0.05 0.08 -0.51 4.01 3.16 2drqA1 HIS 259 H -0.25 0.06 -0.42 -0.55 8.41 7.25 2drqA1 HIS 259 HA 0.09 0.19 0.96 -0.75 4.63 5.11 2drqA1 HIS 259 HB2 -0.14 -0.01 -0.12 -0.04 3.26 2.95 2drqA1 HIS 259 HB3 0.13 0.27 0.01 -0.04 3.20 3.57 2drqA1 HIS 259 HD2 -0.39 0.11 -0.08 -0.04 6.97 6.58 2drqA1 HIS 259 HE1 0.12 0.04 -0.07 -0.04 7.75 7.79 2drqA1 PHE 260 H 0.42 0.80 0.19 -0.55 8.34 9.20 2drqA1 PHE 260 HA 0.17 0.22 0.83 -0.75 4.62 5.08 2drqA1 PHE 260 HB2 0.13 -0.01 -0.11 -0.04 3.15 3.12 2drqA1 PHE 260 HB3 0.31 -0.01 0.12 -0.04 3.06 3.44 2drqA1 PHE 260 HD2 0.38 0.10 -0.01 -0.04 7.28 7.71 2drqA1 PHE 260 HE2 0.28 0.02 -0.09 -0.04 7.38 7.55 2drqA1 PHE 260 HZ 0.23 0.00 -0.10 -0.04 7.32 7.41 2drqA1 PHE 261 H -0.18 0.18 0.16 -0.55 8.34 7.95 2drqA1 PHE 261 HA -0.14 0.23 0.60 -0.75 4.62 4.56 2drqA1 PHE 261 HB2 -0.12 0.06 -0.31 -0.04 3.15 2.73 2drqA1 PHE 261 HB3 -0.21 -0.06 0.04 -0.04 3.06 2.79 2drqA1 PHE 261 HD2 -0.06 0.10 0.12 -0.04 7.28 7.39 2drqA1 PHE 261 HE2 -0.03 0.10 -0.10 -0.04 7.38 7.31 2drqA1 PHE 261 HZ -0.05 0.17 0.05 -0.04 7.32 7.45 2drqA1 SER 262 H -0.98 0.17 0.13 -0.55 8.46 7.23 2drqA1 SER 262 HA -1.27 0.08 0.24 -0.75 4.49 2.79 2drqA1 SER 262 HB2 -0.28 -0.01 0.09 -0.04 3.95 3.71 2drqA1 SER 262 HB3 -0.43 0.04 0.00 -0.04 3.93 3.50 2drqA1 GLY 263 H -0.16 0.07 -0.11 -0.55 8.43 7.68 2drqA1 GLY 263 HA2 0.05 0.06 0.46 -0.51 4.01 4.07 2drqA1 GLY 263 HA3 0.02 0.06 0.34 -0.51 4.01 3.91 2drqA1 SER 264 H -0.24 0.19 -0.14 -0.55 8.46 7.73 2drqA1 SER 264 HA 0.06 0.04 0.14 -0.75 4.49 3.98 2drqA1 SER 264 HB2 -0.80 0.05 0.03 -0.04 3.95 3.18 2drqA1 SER 264 HB3 0.09 0.10 0.06 -0.04 3.93 4.14 2drqA1 TYR 265 H -0.22 0.32 -0.50 -0.55 8.29 7.34 2drqA1 TYR 265 HA 0.03 0.06 0.19 -0.75 4.56 4.10 2drqA1 TYR 265 HB2 0.04 0.08 -0.02 -0.04 3.06 3.12 2drqA1 TYR 265 HB3 -0.01 0.01 -0.05 -0.04 2.98 2.89 2drqA1 TYR 265 HD2 -0.30 -0.02 -0.15 -0.04 7.15 6.63 2drqA1 TYR 265 HE2 -0.21 0.01 -0.17 -0.04 6.85 6.44 2drqA1 ARG 266 H 0.18 0.36 -0.28 -0.55 8.46 8.17 2drqA1 ARG 266 HA 0.11 0.01 0.34 -0.75 4.34 4.04 2drqA1 ARG 266 HB2 0.20 0.12 0.10 -0.04 1.90 2.28 2drqA1 ARG 266 HB3 0.15 0.02 0.08 -0.04 1.80 2.01 2drqA1 ARG 266 HG2 0.08 -0.02 0.00 -0.04 1.67 1.69 2drqA1 ARG 266 HG3 0.17 -0.03 0.01 -0.04 1.67 1.78 2drqA1 ARG 266 HD2 0.29 0.03 -0.01 -0.04 3.22 3.49 2drqA1 ARG 266 HD3 0.34 -0.07 -0.02 -0.04 3.22 3.43 2drqA1 VAL 267 H 0.18 0.44 -0.30 -0.55 8.24 8.01 2drqA1 VAL 267 HA 0.15 0.07 0.43 -0.75 4.13 4.03 2drqA1 VAL 267 HB 0.24 0.12 0.12 -0.04 2.12 2.55 2drqA1 VAL 267 HG13 0.18 0.01 -0.14 -0.04 0.97 0.98 2drqA1 VAL 267 HG23 0.18 0.01 -0.14 -0.04 0.95 0.96 2drqA1 ALA 268 H 0.16 0.28 -0.13 -0.55 8.40 8.16 2drqA1 ALA 268 HA 0.06 0.06 0.35 -0.75 4.34 4.05 2drqA1 ALA 268 HB3 0.06 0.02 -0.03 -0.04 1.41 1.42 2drqA1 ALA 269 H 0.04 0.18 -0.19 -0.55 8.40 7.88 2drqA1 ALA 269 HA -0.06 0.04 0.41 -0.75 4.34 3.98 2drqA1 ALA 269 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2drqA1 ASN 270 H 0.01 0.75 0.00 -0.55 8.53 8.75 2drqA1 ASN 270 HA -0.16 -0.06 0.42 -0.75 4.76 4.22 2drqA1 ASN 270 HB2 0.07 0.15 0.17 -0.04 2.88 3.23 2drqA1 ASN 270 HB3 0.08 -0.04 0.04 -0.04 2.79 2.83 2drqA1 ASN 270 HD21 0.14 0.16 -0.04 -0.04 7.03 7.25 2drqA1 ASN 270 HD22 0.14 -0.02 -0.07 -0.04 7.74 7.75 2drqA1 ILE 271 H 0.01 0.61 -0.15 -0.55 8.25 8.17 2drqA1 ILE 271 HA -0.00 -0.02 0.55 -0.75 4.18 3.96 2drqA1 ILE 271 HB 0.03 0.13 0.15 -0.04 1.89 2.17 2drqA1 ILE 271 HG12 0.25 -0.08 0.02 -0.04 1.49 1.64 2drqA1 ILE 271 HG13 0.14 0.20 0.08 -0.04 1.21 1.58 2drqA1 ILE 271 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 2drqA1 ILE 271 HD13 0.23 -0.02 -0.09 -0.04 0.88 0.95 2drqA1 GLY 272 H -0.08 0.52 -0.16 -0.55 8.43 8.17 2drqA1 GLY 272 HA2 -0.08 -0.06 0.39 -0.51 4.01 3.76 2drqA1 GLY 272 HA3 -0.10 0.21 0.31 -0.51 4.01 3.92 2drqA1 LEU 273 H -0.31 0.59 -0.11 -0.55 8.37 8.00 2drqA1 LEU 273 HA -0.46 0.05 0.43 -0.75 4.35 3.62 2drqA1 LEU 273 HB2 -0.55 0.05 0.06 -0.04 1.64 1.16 2drqA1 LEU 273 HB3 -0.81 0.01 0.08 -0.04 1.64 0.89 2drqA1 LEU 273 HG -1.79 -0.06 -0.18 -0.04 1.64 -0.43 2drqA1 LEU 273 HD13 -0.90 0.02 0.03 -0.04 0.93 0.04 2drqA1 LEU 273 HD23 -1.46 -0.01 -0.09 -0.04 0.89 -0.71 2drqA1 ASP 274 H -0.67 0.67 -0.04 -0.55 8.40 7.80 2drqA1 ASP 274 HA -0.16 -0.07 0.54 -0.75 4.63 4.19 2drqA1 ASP 274 HB2 -0.39 -0.06 0.16 -0.04 2.71 2.38 2drqA1 ASP 274 HB3 -0.12 0.15 0.14 -0.04 2.70 2.83 2drqA1 ALA 275 H -0.10 0.58 -0.30 -0.55 8.40 8.03 2drqA1 ALA 275 HA 0.06 0.23 0.13 -0.75 4.34 4.00 2drqA1 ALA 275 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 2drqA1 GLU 276 H -0.09 0.51 -0.20 -0.55 8.60 8.27 2drqA1 GLU 276 HA 0.03 0.03 0.49 -0.75 4.29 4.08 2drqA1 GLU 276 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 2drqA1 GLU 276 HB3 -0.06 0.09 0.20 -0.04 1.99 2.18 2drqA1 GLU 276 HG2 0.17 0.06 0.09 -0.04 2.34 2.62 2drqA1 GLU 276 HG3 0.33 -0.03 -0.11 -0.04 2.34 2.49 2drqA1 TRP 277 H 0.09 0.64 -0.07 -0.55 7.97 8.08 2drqA1 TRP 277 HA -0.18 -0.05 0.51 -0.75 4.62 4.15 2drqA1 TRP 277 HB2 0.01 0.06 0.17 -0.04 3.23 3.43 2drqA1 TRP 277 HB3 -0.58 -0.03 -0.01 -0.04 3.23 2.57 2drqA1 TRP 277 HD1 0.07 -0.08 -0.14 -0.04 7.22 7.02 2drqA1 TRP 277 HE1 -0.02 0.55 0.03 -0.04 10.20 10.71 2drqA1 TRP 277 HE3 0.30 -0.01 -0.13 -0.04 7.59 7.71 2drqA1 TRP 277 HZ2 0.07 0.05 -0.45 -0.04 7.44 7.07 2drqA1 TRP 277 HZ3 -0.19 -0.04 -0.19 -0.04 7.13 6.67 2drqA1 TRP 277 HH2 0.17 -0.01 -0.14 -0.04 7.19 7.17 2drqA1 PHE 278 H 0.24 0.73 0.08 -0.55 8.34 8.84 2drqA1 PHE 278 HA 0.15 0.08 0.76 -0.75 4.62 4.85 2drqA1 PHE 278 HB2 0.07 0.06 0.10 -0.04 3.15 3.33 2drqA1 PHE 278 HB3 0.05 0.01 0.15 -0.04 3.06 3.23 2drqA1 PHE 278 HD2 -0.05 -0.00 0.03 -0.04 7.28 7.22 2drqA1 PHE 278 HE2 -0.84 0.07 -0.02 -0.04 7.38 6.54 2drqA1 PHE 278 HZ -0.57 0.01 -0.09 -0.04 7.32 6.63 2drqA1 GLY 279 H 0.14 0.27 -0.19 -0.55 8.43 8.11 2drqA1 GLY 279 HA2 0.10 -0.07 0.23 -0.51 4.01 3.76 2drqA1 GLY 279 HA3 0.14 0.25 0.85 -0.51 4.01 4.74 2drqA1 GLY 280 H 0.05 0.02 0.17 -0.55 8.43 8.12 2drqA1 GLY 280 HA2 0.05 0.10 0.52 -0.51 4.01 4.17 2drqA1 GLY 280 HA3 0.04 0.03 0.38 -0.51 4.01 3.94 2drqA1 SER 281 H 0.07 0.28 0.30 -0.55 8.46 8.57 2drqA1 SER 281 HA 0.08 0.19 0.43 -0.75 4.49 4.43 2drqA1 SER 281 HB2 0.15 -0.05 0.16 -0.04 3.95 4.17 2drqA1 SER 281 HB3 0.12 0.27 0.07 -0.04 3.93 4.34 2drqA1 GLU 282 H 0.08 0.27 0.12 -0.55 8.60 8.53 2drqA1 GLU 282 HA 0.03 0.10 0.51 -0.75 4.29 4.17 2drqA1 GLU 282 HB2 0.09 0.01 0.10 -0.04 2.09 2.24 2drqA1 GLU 282 HB3 0.04 0.05 0.05 -0.04 1.99 2.08 2drqA1 GLU 282 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 2drqA1 GLU 282 HG3 0.05 0.00 0.08 -0.04 2.34 2.43 2drqA1 TRP 283 H 0.26 0.12 -0.06 -0.55 7.97 7.74 2drqA1 TRP 283 HA 0.01 0.12 0.39 -0.75 4.62 4.38 2drqA1 TRP 283 HB2 0.01 0.03 0.09 -0.04 3.23 3.31 2drqA1 TRP 283 HB3 0.01 -0.02 0.06 -0.04 3.23 3.24 2drqA1 TRP 283 HD1 -0.00 -0.01 0.02 -0.04 7.22 7.18 2drqA1 TRP 283 HE1 -0.02 0.14 0.02 -0.04 10.20 10.30 2drqA1 TRP 283 HE3 0.01 -0.07 -0.24 -0.04 7.59 7.25 2drqA1 TRP 283 HZ2 -0.02 0.19 -0.11 -0.04 7.44 7.46 2drqA1 TRP 283 HZ3 0.01 -0.02 -0.09 -0.04 7.13 6.99 2drqA1 TRP 283 HH2 -0.00 0.03 -0.17 -0.04 7.19 7.01 2drqA1 SER 284 H 0.26 0.05 -0.24 -0.55 8.46 7.98 2drqA1 SER 284 HA -0.16 0.07 0.33 -0.75 4.49 3.98 2drqA1 SER 284 HB2 0.11 -0.06 0.18 -0.04 3.95 4.14 2drqA1 SER 284 HB3 0.06 0.06 0.05 -0.04 3.93 4.06 2drqA1 ALA 285 H -0.03 0.36 -0.10 -0.55 8.40 8.09 2drqA1 ALA 285 HA -0.05 0.20 0.43 -0.75 4.34 4.17 2drqA1 ALA 285 HB3 -0.02 -0.02 0.19 -0.04 1.41 1.52 2drqA1 GLU 286 H -0.15 0.53 -0.07 -0.55 8.60 8.36 2drqA1 GLU 286 HA -0.11 -0.02 0.43 -0.75 4.29 3.84 2drqA1 GLU 286 HB2 -0.27 0.11 0.16 -0.04 2.09 2.05 2drqA1 GLU 286 HB3 -0.16 -0.00 0.03 -0.04 1.99 1.81 2drqA1 GLU 286 HG2 -0.06 -0.05 0.04 -0.04 2.34 2.23 2drqA1 GLU 286 HG3 -0.07 0.06 0.13 -0.04 2.34 2.42 2drqA1 GLU 287 H -0.63 0.59 -0.14 -0.55 8.60 7.87 2drqA1 GLU 287 HA -0.43 0.07 0.48 -0.75 4.29 3.65 2drqA1 GLU 287 HB2 -1.68 0.02 0.04 -0.04 2.09 0.43 2drqA1 GLU 287 HB3 -1.07 0.03 0.14 -0.04 1.99 1.05 2drqA1 GLU 287 HG2 -0.34 -0.04 -0.08 -0.04 2.34 1.83 2drqA1 GLU 287 HG3 -0.24 -0.02 -0.39 -0.04 2.34 1.64 2drqA1 ILE 288 H -0.21 0.62 -0.07 -0.55 8.25 8.03 2drqA1 ILE 288 HA -0.06 -0.01 0.50 -0.75 4.18 3.86 2drqA1 ILE 288 HB -0.05 0.11 0.04 -0.04 1.89 1.95 2drqA1 ILE 288 HG12 -0.08 0.18 0.07 -0.04 1.49 1.61 2drqA1 ILE 288 HG13 -0.03 0.14 0.01 -0.04 1.21 1.29 2drqA1 ILE 288 HG23 0.01 -0.00 -0.30 -0.04 0.93 0.59 2drqA1 ILE 288 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.83 2drqA1 ASN 289 H -0.06 0.64 -0.13 -0.55 8.53 8.44 2drqA1 ASN 289 HA 0.12 -0.09 0.44 -0.75 4.76 4.47 2drqA1 ASN 289 HB2 -0.03 0.14 0.15 -0.04 2.88 3.10 2drqA1 ASN 289 HB3 0.07 -0.05 0.02 -0.04 2.79 2.79 2drqA1 ASN 289 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.88 2drqA1 ASN 289 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 2drqA1 LYS 290 H -0.09 0.47 -0.33 -0.55 8.42 7.92 2drqA1 LYS 290 HA -0.04 0.00 0.49 -0.75 4.32 4.02 2drqA1 LYS 290 HB2 -0.13 0.15 0.05 -0.04 1.87 1.90 2drqA1 LYS 290 HB3 -0.09 -0.07 -0.57 -0.04 1.79 1.03 2drqA1 LYS 290 HG2 -0.05 0.08 -0.02 -0.04 1.46 1.42 2drqA1 LYS 290 HG3 -0.08 0.01 0.02 -0.04 1.46 1.36 2drqA1 LYS 290 HD2 -0.17 -0.05 -0.11 -0.04 1.69 1.32 2drqA1 LYS 290 HD3 -0.06 -0.05 -0.35 -0.04 1.68 1.18 2drqA1 LYS 290 HE2 -0.05 0.00 0.03 -0.04 2.99 2.93 2drqA1 LYS 290 HE3 -0.13 -0.09 -0.11 -0.04 2.99 2.62 2drqA1 ILE 291 H -0.08 0.48 -0.03 -0.55 8.25 8.07 2drqA1 ILE 291 HA -0.11 0.21 0.45 -0.75 4.18 3.97 2drqA1 ILE 291 HB 0.01 0.03 0.14 -0.04 1.89 2.02 2drqA1 ILE 291 HG12 -0.10 -0.04 -0.13 -0.04 1.49 1.18 2drqA1 ILE 291 HG13 -0.08 0.19 0.10 -0.04 1.21 1.39 2drqA1 ILE 291 HG23 0.13 -0.04 -0.13 -0.04 0.93 0.84 2drqA1 ILE 291 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.82 2drqA1 GLN 292 H -0.00 0.67 -0.14 -0.55 8.47 8.45 2drqA1 GLN 292 HA 0.04 0.00 0.31 -0.75 4.36 3.96 2drqA1 GLN 292 HB2 0.11 0.05 0.03 -0.04 2.15 2.30 2drqA1 GLN 292 HB3 0.08 -0.07 -0.07 -0.04 2.02 1.91 2drqA1 GLN 292 HG2 0.06 -0.03 -0.08 -0.04 2.40 2.31 2drqA1 GLN 292 HG3 0.05 0.11 -0.00 -0.04 2.39 2.50 2drqA1 GLN 292 HE21 0.08 -0.10 -0.07 -0.04 6.97 6.84 2drqA1 GLN 292 HE22 0.05 0.41 -0.02 -0.04 7.69 8.08 2drqA1 ALA 293 H -0.19 0.54 -0.24 -0.55 8.40 7.97 2drqA1 ALA 293 HA -1.11 -0.06 0.45 -0.75 4.34 2.86 2drqA1 ALA 293 HB3 -0.06 0.02 0.14 -0.04 1.41 1.48 2drqA1 PHE 294 H -0.09 0.66 -0.21 -0.55 8.34 8.15 2drqA1 PHE 294 HA -0.32 -0.03 0.36 -0.75 4.62 3.87 2drqA1 PHE 294 HB2 -0.37 0.02 0.17 -0.04 3.15 2.92 2drqA1 PHE 294 HB3 -0.57 0.17 0.20 -0.04 3.06 2.82 2drqA1 PHE 294 HD2 -1.28 0.01 -0.08 -0.04 7.28 5.89 2drqA1 PHE 294 HE2 -1.15 -0.03 -0.02 -0.04 7.38 6.14 2drqA1 PHE 294 HZ -0.91 0.08 -0.01 -0.04 7.32 6.44 2drqA1 PHE 295 H -0.09 0.42 -0.21 -0.55 8.34 7.90 2drqA1 PHE 295 HA -0.32 0.09 0.69 -0.75 4.62 4.32 2drqA1 PHE 295 HB2 -0.11 0.07 0.05 -0.04 3.15 3.12 2drqA1 PHE 295 HB3 -0.06 -0.03 0.06 -0.04 3.06 2.98 2drqA1 PHE 295 HD2 -0.14 0.08 -0.05 -0.04 7.28 7.13 2drqA1 PHE 295 HE2 -0.13 -0.05 -0.06 -0.04 7.38 7.10 2drqA1 PHE 295 HZ 0.19 -0.05 -0.07 -0.04 7.32 7.34 2drqA1 ALA 296 H -0.25 0.42 -0.34 -0.55 8.40 7.68 2drqA1 ALA 296 HA -0.02 0.01 0.35 -0.75 4.34 3.92 2drqA1 ALA 296 HB3 -0.30 0.02 0.07 -0.04 1.41 1.16 2drqA1 ASP 297 H -0.16 0.24 -0.25 -0.55 8.40 7.68 2drqA1 ASP 297 HA -0.02 0.15 0.78 -0.75 4.63 4.79 2drqA1 ASP 297 HB2 -0.05 -0.06 0.15 -0.04 2.71 2.72 2drqA1 ASP 297 HB3 -0.07 -0.02 0.02 -0.04 2.70 2.59 2drqA1 LYS 298 H 0.04 0.55 -0.46 -0.55 8.42 8.00 2drqA1 LYS 298 HA 0.06 0.09 0.92 -0.75 4.32 4.64 2drqA1 LYS 298 HB2 0.42 0.04 0.02 -0.04 1.87 2.31 2drqA1 LYS 298 HB3 0.32 -0.03 -0.07 -0.04 1.79 1.98 2drqA1 LYS 298 HG2 -0.13 0.02 -0.25 -0.04 1.46 1.06 2drqA1 LYS 298 HG3 -0.28 0.02 -0.12 -0.04 1.46 1.04 2drqA1 LYS 298 HD2 -0.91 0.01 -0.07 -0.04 1.69 0.68 2drqA1 LYS 298 HD3 0.03 -0.07 -0.06 -0.04 1.68 1.54 2drqA1 LYS 298 HE2 -1.05 -0.02 -0.02 -0.04 2.99 1.86 2drqA1 LYS 298 HE3 -0.27 -0.05 -0.03 -0.04 2.99 2.60 2drqA1 GLU 299 H 0.05 0.11 0.08 -0.55 8.60 8.31 2drqA1 GLU 299 HA -0.03 0.23 0.62 -0.75 4.29 4.36 2drqA1 GLU 299 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 2drqA1 GLU 299 HB3 -0.06 -0.07 0.03 -0.04 1.99 1.85 2drqA1 GLU 299 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 2drqA1 GLU 299 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 2drqA1 PRO 300 HA -2.18 0.08 0.44 -0.51 4.44 2.26 2drqA1 PRO 300 HB2 -0.19 -0.00 0.06 -0.04 2.28 2.11 2drqA1 PRO 300 HB3 -0.29 0.03 0.05 -0.04 2.02 1.77 2drqA1 PRO 300 HG2 -0.06 0.09 0.07 -0.04 2.03 2.08 2drqA1 PRO 300 HG3 -0.15 0.10 0.07 -0.04 2.03 2.00 2drqA1 PRO 300 HD2 -0.11 0.06 0.21 -0.04 3.68 3.79 2drqA1 PRO 300 HD3 -0.08 0.29 0.27 -0.04 3.65 4.09 2drqA1 GLU 301 H -0.16 0.13 -0.16 -0.55 8.60 7.87 2drqA1 GLU 301 HA -0.05 0.07 0.42 -0.75 4.29 3.98 2drqA1 GLU 301 HB2 -0.03 0.02 -0.08 -0.04 2.09 1.95 2drqA1 GLU 301 HB3 -0.02 0.02 0.09 -0.04 1.99 2.04 2drqA1 GLU 301 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 2drqA1 GLU 301 HG3 -0.04 0.00 0.02 -0.04 2.34 2.28 2drqA1 ASP 302 H -0.10 0.28 -0.52 -0.55 8.40 7.51 2drqA1 ASP 302 HA 0.06 0.23 0.99 -0.75 4.63 5.15 2drqA1 ASP 302 HB2 0.03 -0.10 -0.02 -0.04 2.71 2.58 2drqA1 ASP 302 HB3 0.08 0.03 0.03 -0.04 2.70 2.80 2drqA1 TYR 303 H -0.01 0.26 -0.09 -0.55 8.29 7.90 2drqA1 TYR 303 HA 0.38 0.03 0.42 -0.75 4.56 4.63 2drqA1 TYR 303 HB2 0.12 -0.00 0.13 -0.04 3.06 3.27 2drqA1 TYR 303 HB3 0.26 -0.03 -0.02 -0.04 2.98 3.14 2drqA1 TYR 303 HD2 0.14 -0.07 -0.03 -0.04 7.15 7.15 2drqA1 TYR 303 HE2 0.02 0.11 -0.15 -0.04 6.85 6.80 2drqA1 ARG 304 H 0.29 0.13 0.18 -0.55 8.46 8.51 2drqA1 ARG 304 HA 0.10 0.11 0.88 -0.75 4.34 4.67 2drqA1 ARG 304 HB2 -0.94 -0.10 -0.06 -0.04 1.90 0.76 2drqA1 ARG 304 HB3 -0.14 0.17 0.18 -0.04 1.80 1.96 2drqA1 ARG 304 HG2 0.10 0.06 0.03 -0.04 1.67 1.81 2drqA1 ARG 304 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.59 2drqA1 ARG 304 HD2 0.03 0.15 -0.23 -0.04 3.22 3.13 2drqA1 ARG 304 HD3 0.08 -0.06 -0.34 -0.04 3.22 2.85 2drqA1 ARG 305 H 0.06 0.47 0.04 -0.55 8.46 8.47 2drqA1 ARG 305 HA 0.38 0.19 0.75 -0.75 4.34 4.90 2drqA1 ARG 305 HB2 -0.50 -0.03 0.04 -0.04 1.90 1.37 2drqA1 ARG 305 HB3 -0.32 -0.07 0.06 -0.04 1.80 1.43 2drqA1 ARG 305 HG2 -0.25 0.06 -0.25 -0.04 1.67 1.20 2drqA1 ARG 305 HG3 -0.30 -0.03 -0.10 -0.04 1.67 1.20 2drqA1 ARG 305 HD2 -1.69 -0.03 -0.09 -0.04 3.22 1.38 2drqA1 ARG 305 HD3 -0.75 -0.03 -0.10 -0.04 3.22 2.30 2drqA1 TYR 306 H 0.50 0.45 0.18 -0.55 8.29 8.87 2drqA1 TYR 306 HA 0.30 0.24 0.88 -0.75 4.56 5.22 2drqA1 TYR 306 HB2 0.13 -0.06 -0.10 -0.04 3.06 2.98 2drqA1 TYR 306 HB3 0.07 0.05 -0.25 -0.04 2.98 2.81 2drqA1 TYR 306 HD2 0.41 0.06 -0.18 -0.04 7.15 7.40 2drqA1 TYR 306 HE2 0.40 0.01 -0.02 -0.04 6.85 7.21 2drqA1 LYS 307 H 0.16 0.69 0.15 -0.55 8.42 8.87 2drqA1 LYS 307 HA 0.32 0.05 0.67 -0.75 4.32 4.61 2drqA1 LYS 307 HB2 -0.00 -0.08 0.11 -0.04 1.87 1.86 2drqA1 LYS 307 HB3 0.10 -0.04 0.13 -0.04 1.79 1.94 2drqA1 LYS 307 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 2drqA1 LYS 307 HG3 -0.20 0.09 0.00 -0.04 1.46 1.31 2drqA1 LYS 307 HD2 -0.34 0.07 -0.04 -0.04 1.69 1.35 2drqA1 LYS 307 HD3 -0.09 -0.05 0.02 -0.04 1.68 1.51 2drqA1 LYS 307 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2drqA1 LYS 307 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 2drqA1 ILE 308 H 0.16 0.22 0.15 -0.55 8.25 8.23 2drqA1 ILE 308 HA -0.04 0.11 0.22 -0.75 4.18 3.72 2drqA1 ILE 308 HB 0.06 0.21 0.07 -0.04 1.89 2.20 2drqA1 ILE 308 HG12 0.11 -0.06 0.14 -0.04 1.49 1.64 2drqA1 ILE 308 HG13 0.12 -0.06 -0.06 -0.04 1.21 1.17 2drqA1 ILE 308 HG23 0.16 0.01 -0.28 -0.04 0.93 0.78 2drqA1 ILE 308 HD13 0.12 0.03 0.05 -0.04 0.88 1.04 2drqA1 ASP 309 H -0.10 -0.00 -0.32 -0.55 8.40 7.43 2drqA1 ASP 309 HA -1.22 0.10 0.59 -0.75 4.63 3.35 2drqA1 ASP 309 HB2 -0.16 0.05 0.14 -0.04 2.71 2.71 2drqA1 ASP 309 HB3 -0.07 0.00 0.08 -0.04 2.70 2.67 2drqA1 GLY 310 H -0.22 0.58 -0.54 -0.55 8.43 7.70 2drqA1 GLY 310 HA2 -0.52 0.05 0.19 -0.51 4.01 3.22 2drqA1 GLY 310 HA3 -0.12 0.19 0.65 -0.51 4.01 4.22 2drqA1 GLU 311 H -0.04 -0.09 -0.25 -0.55 8.60 7.68 2drqA1 GLU 311 HA 0.03 0.18 0.41 -0.75 4.29 4.16 2drqA1 GLU 311 HB2 -0.06 -0.01 0.04 -0.04 2.09 2.02 2drqA1 GLU 311 HB3 -0.12 -0.16 0.09 -0.04 1.99 1.75 2drqA1 GLU 311 HG2 -0.18 0.20 -0.12 -0.04 2.34 2.19 2drqA1 GLU 311 HG3 -0.07 0.03 0.03 -0.04 2.34 2.29 2drqA1 PRO 312 HA 0.07 0.11 0.62 -0.51 4.44 4.73 2drqA1 PRO 312 HB2 0.03 0.14 -0.00 -0.04 2.28 2.41 2drqA1 PRO 312 HB3 0.26 0.05 0.11 -0.04 2.02 2.39 2drqA1 PRO 312 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 2drqA1 PRO 312 HG3 0.09 0.05 0.09 -0.04 2.03 2.21 2drqA1 PRO 312 HD2 -0.00 -0.01 0.22 -0.04 3.68 3.85 2drqA1 PRO 312 HD3 0.12 0.26 0.27 -0.04 3.65 4.26 2drqA1 PHE 313 H 0.10 0.73 0.36 -0.55 8.34 8.99 2drqA1 PHE 313 HA -0.09 0.10 0.82 -0.75 4.62 4.69 2drqA1 PHE 313 HB2 -0.17 0.15 0.13 -0.04 3.15 3.22 2drqA1 PHE 313 HB3 -0.14 -0.21 0.13 -0.04 3.06 2.80 2drqA1 PHE 313 HD2 -0.16 0.08 -0.22 -0.04 7.28 6.94 2drqA1 PHE 313 HE2 -0.35 -0.04 -0.21 -0.04 7.38 6.75 2drqA1 PHE 313 HZ -0.93 -0.04 -0.09 -0.04 7.32 6.21 2drqA1 GLU 314 H 0.07 0.08 0.12 -0.55 8.60 8.32 2drqA1 GLU 314 HA 0.02 0.14 0.54 -0.75 4.29 4.24 2drqA1 GLU 314 HB2 0.03 -0.07 0.09 -0.04 2.09 2.10 2drqA1 GLU 314 HB3 0.02 0.02 0.03 -0.04 1.99 2.01 2drqA1 GLU 314 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 2drqA1 GLU 314 HG3 0.00 -0.01 0.07 -0.04 2.34 2.35 2drqA1 GLU 315 H 0.06 -0.05 -0.13 -0.55 8.60 7.93 2drqA1 GLU 315 HA 0.01 0.01 0.28 -0.75 4.29 3.84 2drqA1 GLU 315 HB2 -0.10 -0.04 0.10 -0.04 2.09 2.01 2drqA1 GLU 315 HB3 -0.16 -0.08 0.07 -0.04 1.99 1.78 2drqA1 GLU 315 HG2 0.02 0.30 -0.18 -0.04 2.34 2.44 2drqA1 GLU 315 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.30 2drqA1 LYS 316 H 0.06 0.04 0.18 -0.55 8.42 8.15 2drqA1 LYS 316 HA 0.12 0.27 0.75 -0.75 4.32 4.70 2drqA1 LYS 316 HB2 0.08 -0.13 0.04 -0.04 1.87 1.83 2drqA1 LYS 316 HB3 0.10 0.15 0.08 -0.04 1.79 2.09 2drqA1 LYS 316 HG2 0.05 -0.03 0.09 -0.04 1.46 1.53 2drqA1 LYS 316 HG3 0.05 -0.07 0.06 -0.04 1.46 1.46 2drqA1 LYS 316 HD2 0.07 0.10 -0.01 -0.04 1.69 1.81 2drqA1 LYS 316 HD3 0.08 0.09 -0.08 -0.04 1.68 1.72 2drqA1 LYS 316 HE2 0.05 -0.01 0.07 -0.04 2.99 3.06 2drqA1 LYS 316 HE3 0.04 -0.08 0.04 -0.04 2.99 2.94 2drqA1 SER 317 H 0.24 0.71 0.02 -0.55 8.46 8.88 2drqA1 SER 317 HA 0.27 -0.08 0.34 -0.75 4.49 4.26 2drqA1 SER 317 HB2 0.33 0.15 -0.23 -0.04 3.95 4.15 2drqA1 SER 317 HB3 0.24 0.11 -0.05 -0.04 3.93 4.19 2drqA1 LEU 318 H -0.28 0.04 0.14 -0.55 8.37 7.72 2drqA1 LEU 318 HA -0.06 0.20 0.59 -0.75 4.35 4.32 2drqA1 LEU 318 HB2 0.06 0.07 0.12 -0.04 1.64 1.85 2drqA1 LEU 318 HB3 -0.41 -0.11 0.08 -0.04 1.64 1.16 2drqA1 LEU 318 HG -0.45 -0.02 0.10 -0.04 1.64 1.22 2drqA1 LEU 318 HD13 -0.01 0.02 0.05 -0.04 0.93 0.96 2drqA1 LEU 318 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 2drqA1 HIS 319 H 0.05 0.03 -0.33 -0.55 8.41 7.61 2drqA1 HIS 319 HA 0.12 0.26 0.85 -0.75 4.63 5.11 2drqA1 HIS 319 HB2 0.29 -0.02 0.09 -0.04 3.26 3.58 2drqA1 HIS 319 HB3 0.27 -0.09 0.11 -0.04 3.20 3.44 2drqA1 HIS 319 HD2 -0.17 -0.08 -0.05 -0.04 6.97 6.63 2drqA1 HIS 319 HE1 0.15 0.03 0.09 -0.04 7.75 7.98 2drqA1 PRO 320 HA 0.17 0.07 0.43 -0.51 4.44 4.60 2drqA1 PRO 320 HB2 0.11 0.07 -0.07 -0.04 2.28 2.34 2drqA1 PRO 320 HB3 0.21 0.16 0.07 -0.04 2.02 2.42 2drqA1 PRO 320 HG2 0.09 -0.00 -0.01 -0.04 2.03 2.06 2drqA1 PRO 320 HG3 0.08 0.19 -0.02 -0.04 2.03 2.23 2drqA1 PRO 320 HD2 0.10 0.15 -0.08 -0.04 3.68 3.81 2drqA1 PRO 320 HD3 0.09 0.30 -0.49 -0.04 3.65 3.51 2drqA1 VAL 321 H 0.14 0.14 -0.15 -0.55 8.24 7.82 2drqA1 VAL 321 HA 0.14 0.19 0.52 -0.75 4.13 4.23 2drqA1 VAL 321 HB 0.15 -0.13 0.04 -0.04 2.12 2.14 2drqA1 VAL 321 HG13 0.30 0.04 -0.19 -0.04 0.97 1.08 2drqA1 VAL 321 HG23 0.12 0.04 -0.03 -0.04 0.95 1.04 2drqA1 GLY 322 H 0.15 0.02 -0.24 -0.55 8.43 7.81 2drqA1 GLY 322 HA2 -0.01 0.15 0.45 -0.51 4.01 4.10 2drqA1 GLY 322 HA3 0.04 0.00 0.24 -0.51 4.01 3.78 2drqA1 LEU 323 H -0.08 0.41 -0.13 -0.55 8.37 8.03 2drqA1 LEU 323 HA -0.53 -0.01 0.48 -0.75 4.35 3.53 2drqA1 LEU 323 HB2 -1.05 -0.05 0.06 -0.04 1.64 0.57 2drqA1 LEU 323 HB3 -0.28 0.17 0.12 -0.04 1.64 1.60 2drqA1 LEU 323 HG -0.95 0.07 -0.20 -0.04 1.64 0.53 2drqA1 LEU 323 HD13 -0.62 -0.02 -0.03 -0.04 0.93 0.22 2drqA1 LEU 323 HD23 -0.69 -0.00 -0.06 -0.04 0.89 0.10 2drqA1 ILE 324 H -0.02 0.52 -0.20 -0.55 8.25 8.00 2drqA1 ILE 324 HA -0.04 0.02 0.38 -0.75 4.18 3.79 2drqA1 ILE 324 HB 0.10 0.10 0.18 -0.04 1.89 2.23 2drqA1 ILE 324 HG12 0.19 -0.01 0.00 -0.04 1.49 1.62 2drqA1 ILE 324 HG13 0.27 0.10 0.09 -0.04 1.21 1.64 2drqA1 ILE 324 HG23 0.18 0.01 -0.21 -0.04 0.93 0.87 2drqA1 ILE 324 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.85 2drqA1 ALA 325 H -0.11 0.54 -0.19 -0.55 8.40 8.09 2drqA1 ALA 325 HA -1.06 0.04 0.33 -0.75 4.34 2.89 2drqA1 ALA 325 HB3 -0.33 0.02 -0.02 -0.04 1.41 1.04 2drqA1 THR 326 H -0.16 0.59 -0.15 -0.55 8.28 8.02 2drqA1 THR 326 HA -0.11 -0.01 0.42 -0.75 4.39 3.95 2drqA1 THR 326 HB 0.02 -0.09 0.07 -0.04 4.32 4.28 2drqA1 THR 326 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 2drqA1 ASN 327 H -0.14 0.63 -0.11 -0.55 8.53 8.36 2drqA1 ASN 327 HA -0.03 -0.03 0.41 -0.75 4.76 4.37 2drqA1 ASN 327 HB2 -0.12 0.17 0.10 -0.04 2.88 2.99 2drqA1 ASN 327 HB3 -0.04 -0.04 -0.09 -0.04 2.79 2.59 2drqA1 ASN 327 HD21 -0.88 -0.04 -0.10 -0.04 7.03 5.97 2drqA1 ASN 327 HD22 -0.41 0.02 -0.11 -0.04 7.74 7.21 2drqA1 ALA 328 H -0.15 0.57 -0.26 -0.55 8.40 8.01 2drqA1 ALA 328 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 2drqA1 ALA 328 HB3 -0.12 0.05 -0.03 -0.04 1.41 1.26 2drqA1 MET 329 H -0.20 0.57 -0.08 -0.55 8.47 8.21 2drqA1 MET 329 HA -0.11 0.02 0.39 -0.75 4.52 4.07 2drqA1 MET 329 HB2 -0.15 0.04 0.15 -0.04 2.15 2.15 2drqA1 MET 329 HB3 -0.10 0.04 0.16 -0.04 2.03 2.08 2drqA1 MET 329 HG2 -0.10 0.03 -0.06 -0.04 2.63 2.46 2drqA1 MET 329 HG3 -0.07 -0.04 0.05 -0.04 2.56 2.46 2drqA1 MET 329 HE3 -0.11 0.01 -0.10 -0.04 2.10 1.86 2drqA1 GLY 330 H -0.06 0.58 -0.36 -0.55 8.43 8.05 2drqA1 GLY 330 HA2 -0.04 0.06 0.50 -0.51 4.01 4.02 2drqA1 GLY 330 HA3 -0.02 0.05 0.20 -0.51 4.01 3.73 2drqA1 SER 331 H -0.01 0.50 -0.55 -0.55 8.46 7.85 2drqA1 SER 331 HA 0.04 -0.02 0.34 -0.75 4.49 4.10 2drqA1 SER 331 HB2 0.05 0.15 0.04 -0.04 3.95 4.15 2drqA1 SER 331 HB3 0.16 -0.09 0.03 -0.04 3.93 3.99 2drqA1 LEU 332 H -0.05 0.52 -0.46 -0.55 8.37 7.83 2drqA1 LEU 332 HA -0.06 0.02 0.47 -0.75 4.35 4.02 2drqA1 LEU 332 HB2 -0.08 0.05 0.05 -0.04 1.64 1.62 2drqA1 LEU 332 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.57 2drqA1 LEU 332 HG -0.09 -0.01 0.00 -0.04 1.64 1.49 2drqA1 LEU 332 HD13 -0.08 0.01 -0.12 -0.04 0.93 0.70 2drqA1 LEU 332 HD23 -0.07 -0.01 0.03 -0.04 0.89 0.80 2drqA1 ALA 333 H -0.03 0.65 -0.27 -0.55 8.40 8.20 2drqA1 ALA 333 HA -0.01 0.07 0.69 -0.75 4.34 4.34 2drqA1 ALA 333 HB3 -0.02 0.02 -0.08 -0.04 1.41 1.29 2drqA1 SER 334 H 0.01 0.49 -0.51 -0.55 8.46 7.89 2drqA1 SER 334 HA 0.01 0.04 0.54 -0.75 4.49 4.32 2drqA1 SER 334 HB2 -0.01 0.12 -0.14 -0.04 3.95 3.88 2drqA1 SER 334 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 2drqA1 VAL 335 H 0.02 0.16 -0.03 -0.55 8.24 7.84 2drqA1 VAL 335 HA 0.09 0.20 0.39 -0.75 4.13 4.06 2drqA1 VAL 335 HB -0.05 0.01 0.07 -0.04 2.12 2.11 2drqA1 VAL 335 HG13 -0.05 0.02 0.04 -0.04 0.97 0.93 2drqA1 VAL 335 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.84 2drqA1 ASP 336 H 0.04 0.02 -0.26 -0.55 8.40 7.65 2drqA1 ASP 336 HA 0.08 0.20 0.73 -0.75 4.63 4.88 2drqA1 ASP 336 HB2 0.02 -0.04 -0.05 -0.04 2.71 2.60 2drqA1 ASP 336 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 2drqA1 GLY 337 H 0.06 0.50 -0.37 -0.55 8.43 8.08 2drqA1 GLY 337 HA2 -0.02 0.09 0.33 -0.51 4.01 3.90 2drqA1 GLY 337 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 2drqA1 PRO 338 HA -0.23 0.14 0.46 -0.51 4.44 4.30 2drqA1 PRO 338 HB2 -1.02 0.05 0.00 -0.04 2.28 1.27 2drqA1 PRO 338 HB3 -0.32 0.03 0.13 -0.04 2.02 1.83 2drqA1 PRO 338 HG2 -0.34 0.05 0.09 -0.04 2.03 1.79 2drqA1 PRO 338 HG3 -0.17 0.06 0.09 -0.04 2.03 1.97 2drqA1 PRO 338 HD2 -0.04 0.07 0.23 -0.04 3.68 3.90 2drqA1 PRO 338 HD3 -0.09 0.17 0.19 -0.04 3.65 3.88 2drqA1 TYR 339 H -0.06 0.08 -0.30 -0.55 8.29 7.46 2drqA1 TYR 339 HA -0.01 0.22 0.81 -0.75 4.56 4.83 2drqA1 TYR 339 HB2 0.02 0.01 -0.12 -0.04 3.06 2.93 2drqA1 TYR 339 HB3 0.03 0.04 0.01 -0.04 2.98 3.01 2drqA1 TYR 339 HD2 0.00 0.01 -0.06 -0.04 7.15 7.06 2drqA1 TYR 339 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 2drqA1 ALA 340 H 0.03 0.30 -0.28 -0.55 8.40 7.91 2drqA1 ALA 340 HA 0.14 0.05 0.27 -0.75 4.34 4.06 2drqA1 ALA 340 HB3 0.21 0.06 0.09 -0.04 1.41 1.73 2drqA1 LYS 341 H -0.19 0.19 -0.16 -0.55 8.42 7.72 2drqA1 LYS 341 HA -0.53 0.09 0.49 -0.75 4.32 3.62 2drqA1 LYS 341 HB2 -1.09 0.08 0.07 -0.04 1.87 0.88 2drqA1 LYS 341 HB3 -0.34 0.01 0.06 -0.04 1.79 1.48 2drqA1 LYS 341 HG2 -0.26 0.01 -0.05 -0.04 1.46 1.12 2drqA1 LYS 341 HG3 -0.20 -0.04 -0.27 -0.04 1.46 0.91 2drqA1 LYS 341 HD2 -0.29 -0.05 0.06 -0.04 1.69 1.37 2drqA1 LYS 341 HD3 -0.87 0.02 0.06 -0.04 1.68 0.84 2drqA1 LYS 341 HE2 -0.16 0.38 0.11 -0.04 2.99 3.28 2drqA1 LYS 341 HE3 -0.19 -0.05 0.01 -0.04 2.99 2.72 2drqA1 ALA 342 H -0.03 0.13 -0.18 -0.55 8.40 7.77 2drqA1 ALA 342 HA 0.06 0.04 0.49 -0.75 4.34 4.16 2drqA1 ALA 342 HB3 0.09 0.04 0.06 -0.04 1.41 1.57 2drqA1 ASN 343 H 0.12 0.58 -0.23 -0.55 8.53 8.45 2drqA1 ASN 343 HA 0.13 0.03 0.40 -0.75 4.76 4.56 2drqA1 ASN 343 HB2 0.12 0.11 0.09 -0.04 2.88 3.17 2drqA1 ASN 343 HB3 0.09 -0.05 -0.17 -0.04 2.79 2.61 2drqA1 ASN 343 HD21 0.10 -0.02 -0.08 -0.04 7.03 6.99 2drqA1 ASN 343 HD22 0.16 0.41 -0.04 -0.04 7.74 8.23 2drqA1 VAL 344 H 0.21 0.54 -0.03 -0.55 8.24 8.40 2drqA1 VAL 344 HA 0.32 -0.01 0.43 -0.75 4.13 4.12 2drqA1 VAL 344 HB 0.46 0.10 0.16 -0.04 2.12 2.80 2drqA1 VAL 344 HG13 0.47 -0.01 -0.14 -0.04 0.97 1.25 2drqA1 VAL 344 HG23 0.24 0.03 0.02 -0.04 0.95 1.20 2drqA1 ASP 345 H 0.23 0.61 -0.19 -0.55 8.40 8.51 2drqA1 ASP 345 HA 0.42 -0.01 0.39 -0.75 4.63 4.67 2drqA1 ASP 345 HB2 0.14 0.09 0.14 -0.04 2.71 3.04 2drqA1 ASP 345 HB3 0.18 -0.06 -0.05 -0.04 2.70 2.72 2drqA1 LEU 346 H 0.20 0.59 -0.15 -0.55 8.37 8.47 2drqA1 LEU 346 HA 0.16 0.01 0.49 -0.75 4.35 4.26 2drqA1 LEU 346 HB2 0.13 0.04 0.10 -0.04 1.64 1.87 2drqA1 LEU 346 HB3 0.16 0.10 0.15 -0.04 1.64 2.01 2drqA1 LEU 346 HG 0.14 -0.02 -0.25 -0.04 1.64 1.47 2drqA1 LEU 346 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 2drqA1 LEU 346 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 2drqA1 PHE 347 H 0.33 0.61 -0.09 -0.55 8.34 8.63 2drqA1 PHE 347 HA 0.01 -0.02 0.43 -0.75 4.62 4.29 2drqA1 PHE 347 HB2 0.03 0.02 0.00 -0.04 3.15 3.16 2drqA1 PHE 347 HB3 0.15 0.12 0.12 -0.04 3.06 3.41 2drqA1 PHE 347 HD2 -0.02 -0.00 -0.07 -0.04 7.28 7.15 2drqA1 PHE 347 HE2 -0.67 -0.04 -0.18 -0.04 7.38 6.45 2drqA1 PHE 347 HZ -0.45 0.14 0.03 -0.04 7.32 6.99 2drqA1 TRP 348 H 0.38 0.64 -0.12 -0.55 7.97 8.32 2drqA1 TRP 348 HA -0.37 -0.03 0.37 -0.75 4.62 3.83 2drqA1 TRP 348 HB2 -0.24 0.03 0.08 -0.04 3.23 3.06 2drqA1 TRP 348 HB3 0.03 0.13 0.09 -0.04 3.23 3.43 2drqA1 TRP 348 HD1 0.05 0.04 -0.24 -0.04 7.22 7.03 2drqA1 TRP 348 HE1 0.02 -0.05 -0.06 -0.04 10.20 10.07 2drqA1 TRP 348 HE3 -1.23 0.05 -0.04 -0.04 7.59 6.32 2drqA1 TRP 348 HZ2 -0.07 -0.07 -0.08 -0.04 7.44 7.18 2drqA1 TRP 348 HZ3 -1.37 -0.02 -0.07 -0.04 7.13 5.62 2drqA1 TRP 348 HH2 -0.27 -0.06 -0.52 -0.04 7.19 6.30 2drqA1 ASN 349 H 0.21 0.40 -0.46 -0.55 8.53 8.14 2drqA1 ASN 349 HA 0.05 0.06 0.56 -0.75 4.76 4.67 2drqA1 ASN 349 HB2 0.15 0.09 0.11 -0.04 2.88 3.19 2drqA1 ASN 349 HB3 0.11 -0.11 0.17 -0.04 2.79 2.92 2drqA1 ASN 349 HD21 0.32 -0.07 -0.06 -0.04 7.03 7.18 2drqA1 ASN 349 HD22 0.20 0.00 -0.03 -0.04 7.74 7.87 2drqA1 THR 350 H -0.04 0.58 -0.52 -0.55 8.28 7.75 2drqA1 THR 350 HA 0.06 0.08 0.87 -0.75 4.39 4.64 2drqA1 THR 350 HB 0.15 0.04 0.16 -0.04 4.32 4.63 2drqA1 THR 350 HG23 0.17 -0.01 -0.06 -0.04 1.22 1.28 2drqA1 PRO 351 HA -0.04 0.09 0.58 -0.51 4.44 4.56 2drqA1 PRO 351 HB2 -0.04 0.13 -0.08 -0.04 2.28 2.26 2drqA1 PRO 351 HB3 -0.06 -0.02 0.07 -0.04 2.02 1.97 2drqA1 PRO 351 HG2 -0.00 -0.03 0.04 -0.04 2.03 1.99 2drqA1 PRO 351 HG3 -0.02 0.03 0.01 -0.04 2.03 2.02 2drqA1 PRO 351 HD2 0.04 0.00 0.17 -0.04 3.68 3.85 2drqA1 PRO 351 HD3 0.02 0.30 0.17 -0.04 3.65 4.10 2drqA1 VAL 352 H -0.28 0.07 0.11 -0.55 8.24 7.59 2drqA1 VAL 352 HA -0.71 0.00 0.43 -0.75 4.13 3.09 2drqA1 VAL 352 HB -0.42 -0.00 0.06 -0.04 2.12 1.73 2drqA1 VAL 352 HG13 -0.83 0.00 0.05 -0.04 0.97 0.15 2drqA1 VAL 352 HG23 -0.20 0.02 -0.13 -0.04 0.95 0.60 2drqA1 ARG 353 H -0.12 0.01 0.10 -0.55 8.46 7.90 2drqA1 ARG 353 HA -0.01 0.11 0.44 -0.75 4.34 4.13 2drqA1 ARG 353 HB2 0.06 -0.07 0.06 -0.04 1.90 1.91 2drqA1 ARG 353 HB3 0.04 -0.05 0.05 -0.04 1.80 1.79 2drqA1 ARG 353 HG2 0.05 0.32 0.05 -0.04 1.67 2.05 2drqA1 ARG 353 HG3 0.05 0.02 0.06 -0.04 1.67 1.76 2drqA1 ARG 353 HD2 0.13 -0.16 -0.00 -0.04 3.22 3.14 2drqA1 ARG 353 HD3 0.13 -0.05 -0.16 -0.04 3.22 3.09 2drqA1 THR 354 H 0.00 0.09 0.18 -0.55 8.28 8.00 2drqA1 THR 354 HA -0.01 0.32 0.82 -0.75 4.39 4.76 2drqA1 THR 354 HB -0.00 -0.07 0.16 -0.04 4.32 4.37 2drqA1 THR 354 HG23 -0.03 0.05 -0.10 -0.04 1.22 1.10 2drqA1 GLY 355 H 0.01 0.22 0.16 -0.55 8.43 8.27 2drqA1 GLY 355 HA2 0.02 0.07 0.39 -0.51 4.01 3.98 2drqA1 GLY 355 HA3 0.03 0.11 0.61 -0.51 4.01 4.26 2drqA1 ASN 356 H 0.04 0.17 0.17 -0.55 8.53 8.36 2drqA1 ASN 356 HA 0.05 0.17 0.30 -0.75 4.76 4.54 2drqA1 ASN 356 HB2 0.04 -0.01 0.09 -0.04 2.88 2.96 2drqA1 ASN 356 HB3 0.04 0.17 0.07 -0.04 2.79 3.03 2drqA1 ASN 356 HD21 0.01 0.01 0.04 -0.04 7.03 7.06 2drqA1 ASN 356 HD22 0.02 0.02 0.06 -0.04 7.74 7.79 2drqA1 ARG 357 H 0.08 0.16 -0.30 -0.55 8.46 7.85 2drqA1 ARG 357 HA 0.18 0.11 0.96 -0.75 4.34 4.84 2drqA1 ARG 357 HB2 0.06 0.03 0.10 -0.04 1.90 2.06 2drqA1 ARG 357 HB3 0.12 0.05 0.17 -0.04 1.80 2.09 2drqA1 ARG 357 HG2 -0.07 0.06 0.09 -0.04 1.67 1.72 2drqA1 ARG 357 HG3 0.15 -0.08 0.12 -0.04 1.67 1.82 2drqA1 ARG 357 HD2 0.06 -0.01 -0.14 -0.04 3.22 3.08 2drqA1 ARG 357 HD3 0.02 0.05 0.01 -0.04 3.22 3.26 2drqA1 ARG 358 H 0.12 0.43 -0.31 -0.55 8.46 8.14 2drqA1 ARG 358 HA 0.12 -0.01 0.04 -0.75 4.34 3.73 2drqA1 ARG 358 HB2 0.02 0.13 -0.14 -0.04 1.90 1.87 2drqA1 ARG 358 HB3 0.05 0.10 -0.36 -0.04 1.80 1.54 2drqA1 ARG 358 HG2 0.09 -0.10 0.04 -0.04 1.67 1.65 2drqA1 ARG 358 HG3 0.07 -0.07 -0.26 -0.04 1.67 1.37 2drqA1 ARG 358 HD2 -0.01 0.16 0.07 -0.04 3.22 3.39 2drqA1 ARG 358 HD3 0.02 -0.16 0.06 -0.04 3.22 3.10 2drqA1 TYR 359 H 0.25 0.05 -0.24 -0.55 8.29 7.79 2drqA1 TYR 359 HA 0.02 0.21 0.29 -0.75 4.56 4.33 2drqA1 TYR 359 HB2 0.05 0.34 0.28 -0.04 3.06 3.69 2drqA1 TYR 359 HB3 0.08 -0.22 0.25 -0.04 2.98 3.05 2drqA1 TYR 359 HD2 0.08 0.03 -0.02 -0.04 7.15 7.20 2drqA1 TYR 359 HE2 0.12 -0.00 -0.07 -0.04 6.85 6.85 2drqA1 TYR 360 H 0.14 0.16 -0.08 -0.55 8.29 7.96 2drqA1 TYR 360 HA -0.64 0.07 0.29 -0.75 4.56 3.52 2drqA1 TYR 360 HB2 -0.23 -0.03 0.08 -0.04 3.06 2.84 2drqA1 TYR 360 HB3 -0.88 0.04 0.08 -0.04 2.98 2.19 2drqA1 TYR 360 HD2 -0.37 -0.03 -0.06 -0.04 7.15 6.66 2drqA1 TYR 360 HE2 0.01 0.05 -0.03 -0.04 6.85 6.84 2drqA1 ASP 361 H 0.04 0.22 -0.13 -0.55 8.40 7.99 2drqA1 ASP 361 HA -0.04 -0.06 0.41 -0.75 4.63 4.18 2drqA1 ASP 361 HB2 0.09 0.21 0.08 -0.04 2.71 3.05 2drqA1 ASP 361 HB3 0.13 -0.00 -0.07 -0.04 2.70 2.71 2drqA1 ASN 362 H -0.05 0.62 -0.18 -0.55 8.53 8.38 2drqA1 ASN 362 HA 0.01 0.03 0.47 -0.75 4.76 4.51 2drqA1 ASN 362 HB2 -0.07 0.12 0.06 -0.04 2.88 2.96 2drqA1 ASN 362 HB3 -0.11 0.01 0.00 -0.04 2.79 2.65 2drqA1 ASN 362 HD21 -0.09 0.51 0.08 -0.04 7.03 7.49 2drqA1 ASN 362 HD22 -0.08 0.05 -0.05 -0.04 7.74 7.61 2drqA1 CYS 363 H -0.26 0.51 -0.05 -0.55 8.50 8.16 2drqA1 CYS 363 HA -0.29 0.07 0.58 -0.75 4.58 4.19 2drqA1 CYS 363 HB2 -0.34 0.04 0.12 -0.04 2.97 2.75 2drqA1 CYS 363 HB3 -0.45 -0.03 -0.02 -0.04 2.97 2.42 2drqA1 LEU 364 H -0.29 0.46 -0.12 -0.55 8.37 7.87 2drqA1 LEU 364 HA -0.05 0.01 0.40 -0.75 4.35 3.96 2drqA1 LEU 364 HB2 -0.20 0.09 0.16 -0.04 1.64 1.65 2drqA1 LEU 364 HB3 -0.11 0.02 -0.02 -0.04 1.64 1.49 2drqA1 LEU 364 HG -0.13 -0.01 -0.03 -0.04 1.64 1.43 2drqA1 LEU 364 HD13 -0.43 0.02 -0.03 -0.04 0.93 0.45 2drqA1 LEU 364 HD23 -0.37 0.00 -0.10 -0.04 0.89 0.37 2drqA1 TYR 365 H 0.08 0.31 -0.33 -0.55 8.29 7.80 2drqA1 TYR 365 HA 0.14 0.02 0.38 -0.75 4.56 4.35 2drqA1 TYR 365 HB2 0.06 0.11 0.08 -0.04 3.06 3.28 2drqA1 TYR 365 HB3 0.03 0.10 0.16 -0.04 2.98 3.24 2drqA1 TYR 365 HD2 0.15 -0.05 -0.26 -0.04 7.15 6.95 2drqA1 TYR 365 HE2 -0.09 0.10 -0.28 -0.04 6.85 6.55 2drqA1 LEU 366 H 0.09 0.57 -0.07 -0.55 8.37 8.42 2drqA1 LEU 366 HA 0.26 0.04 0.45 -0.75 4.35 4.35 2drqA1 LEU 366 HB2 0.09 0.06 0.07 -0.04 1.64 1.81 2drqA1 LEU 366 HB3 -0.12 0.04 0.12 -0.04 1.64 1.64 2drqA1 LEU 366 HG 0.06 -0.02 -0.23 -0.04 1.64 1.41 2drqA1 LEU 366 HD13 0.22 -0.02 -0.03 -0.04 0.93 1.07 2drqA1 LEU 366 HD23 0.28 0.00 -0.06 -0.04 0.89 1.08 2drqA1 PHE 367 H -0.15 0.52 -0.12 -0.55 8.34 8.04 2drqA1 PHE 367 HA 0.04 0.01 0.42 -0.75 4.62 4.34 2drqA1 PHE 367 HB2 -0.02 0.08 0.10 -0.04 3.15 3.26 2drqA1 PHE 367 HB3 0.20 -0.04 -0.04 -0.04 3.06 3.14 2drqA1 PHE 367 HD2 -0.29 -0.02 -0.06 -0.04 7.28 6.87 2drqA1 PHE 367 HE2 -0.96 -0.03 -0.06 -0.04 7.38 6.28 2drqA1 PHE 367 HZ 0.03 -0.04 0.07 -0.04 7.32 7.33 2drqA1 ALA 368 H 0.13 0.54 -0.27 -0.55 8.40 8.26 2drqA1 ALA 368 HA 0.04 -0.04 0.50 -0.75 4.34 4.10 2drqA1 ALA 368 HB3 -0.40 0.03 0.08 -0.04 1.41 1.08 2drqA1 MET 369 H 0.35 0.61 -0.05 -0.55 8.47 8.83 2drqA1 MET 369 HA 0.58 0.00 0.42 -0.75 4.52 4.76 2drqA1 MET 369 HB2 0.30 0.10 0.19 -0.04 2.15 2.70 2drqA1 MET 369 HB3 0.25 -0.06 -0.06 -0.04 2.03 2.12 2drqA1 MET 369 HG2 0.29 0.07 -0.00 -0.04 2.63 2.94 2drqA1 MET 369 HG3 0.25 -0.01 -0.04 -0.04 2.56 2.72 2drqA1 MET 369 HE3 -0.65 0.01 -0.09 -0.04 2.10 1.33 2drqA1 LEU 370 H 0.25 0.59 -0.21 -0.55 8.37 8.46 2drqA1 LEU 370 HA 0.19 0.04 0.28 -0.75 4.35 4.10 2drqA1 LEU 370 HB2 0.20 0.10 0.11 -0.04 1.64 2.02 2drqA1 LEU 370 HB3 0.14 -0.02 -0.29 -0.04 1.64 1.43 2drqA1 LEU 370 HG 0.14 0.14 -0.02 -0.04 1.64 1.86 2drqA1 LEU 370 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2drqA1 LEU 370 HD23 0.07 0.02 -0.10 -0.04 0.89 0.84 2drqA1 ALA 371 H 0.29 0.67 -0.05 -0.55 8.40 8.76 2drqA1 ALA 371 HA 0.24 -0.05 0.39 -0.75 4.34 4.17 2drqA1 ALA 371 HB3 0.13 0.01 0.12 -0.04 1.41 1.62 2drqA1 LEU 372 H 0.07 0.71 -0.11 -0.55 8.37 8.49 2drqA1 LEU 372 HA -0.17 0.07 0.45 -0.75 4.35 3.94 2drqA1 LEU 372 HB2 -0.53 0.17 0.07 -0.04 1.64 1.31 2drqA1 LEU 372 HB3 -1.16 -0.16 0.07 -0.04 1.64 0.35 2drqA1 LEU 372 HG -0.14 -0.01 0.01 -0.04 1.64 1.47 2drqA1 LEU 372 HD13 -0.07 -0.02 -0.20 -0.04 0.93 0.60 2drqA1 LEU 372 HD23 -0.19 0.04 -0.07 -0.04 0.89 0.62 2drqA1 SER 373 H 0.19 0.36 -0.48 -0.55 8.46 7.98 2drqA1 SER 373 HA 0.30 -0.05 0.85 -0.75 4.49 4.83 2drqA1 SER 373 HB2 0.27 -0.08 0.10 -0.04 3.95 4.19 2drqA1 SER 373 HB3 0.53 -0.02 0.03 -0.04 3.93 4.43 2drqA1 GLY 374 H 0.12 0.31 -0.22 -0.55 8.43 8.10 2drqA1 GLY 374 HA2 0.17 0.04 0.18 -0.51 4.01 3.89 2drqA1 GLY 374 HA3 0.14 0.05 0.20 -0.51 4.01 3.89 2drqA1 ASN 375 H 0.15 0.69 0.05 -0.55 8.53 8.89 2drqA1 ASN 375 HA 0.02 0.21 0.82 -0.75 4.76 5.06 2drqA1 ASN 375 HB2 0.13 0.03 0.01 -0.04 2.88 3.02 2drqA1 ASN 375 HB3 0.09 -0.02 0.09 -0.04 2.79 2.91 2drqA1 ASN 375 HD21 0.10 -0.04 -0.10 -0.04 7.03 6.95 2drqA1 ASN 375 HD22 0.14 -0.03 -0.13 -0.04 7.74 7.67 2drqA1 PHE 376 H 0.22 0.15 -0.24 -0.55 8.34 7.92 2drqA1 PHE 376 HA 0.19 0.15 0.74 -0.75 4.62 4.95 2drqA1 PHE 376 HB2 0.15 -0.09 -0.26 -0.04 3.15 2.91 2drqA1 PHE 376 HB3 0.13 -0.01 0.10 -0.04 3.06 3.24 2drqA1 PHE 376 HD2 0.29 0.11 -0.10 -0.04 7.28 7.53 2drqA1 PHE 376 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.29 2drqA1 PHE 376 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.16 2drqA1 LYS 377 H 0.19 0.25 -0.08 -0.55 8.42 8.22 2drqA1 LYS 377 HA -0.78 0.13 0.54 -0.75 4.32 3.46 2drqA1 LYS 377 HB2 -0.99 0.03 -0.14 -0.04 1.87 0.72 2drqA1 LYS 377 HB3 -1.36 0.13 -0.10 -0.04 1.79 0.42 2drqA1 LYS 377 HG2 -1.61 -0.01 -0.27 -0.04 1.46 -0.47 2drqA1 LYS 377 HG3 -0.40 -0.08 -0.42 -0.04 1.46 0.52 2drqA1 LYS 377 HD2 -0.38 0.02 -0.05 -0.04 1.69 1.24 2drqA1 LYS 377 HD3 -0.72 0.02 -0.05 -0.04 1.68 0.89 2drqA1 LYS 377 HE2 -0.13 -0.03 0.01 -0.04 2.99 2.80 2drqA1 LYS 377 HE3 -0.11 0.10 0.09 -0.04 2.99 3.02 2drqA1 ILE 378 H -0.70 0.15 0.05 -0.55 8.25 7.20 2drqA1 ILE 378 HA -1.20 0.08 0.74 -0.75 4.18 3.04 2drqA1 ILE 378 HB -0.64 0.03 0.04 -0.04 1.89 1.28 2drqA1 ILE 378 HG12 -2.00 0.01 -0.06 -0.04 1.49 -0.59 2drqA1 ILE 378 HG13 -2.12 -0.05 -0.08 -0.04 1.21 -1.07 2drqA1 ILE 378 HG23 -0.83 0.00 -0.17 -0.04 0.93 -0.11 2drqA1 ILE 378 HD13 -0.65 -0.01 -0.04 -0.04 0.88 0.14 2drqA1 TRP 379 H -1.43 0.16 0.03 -0.55 7.97 6.18 2drqA1 TRP 379 HA -0.27 0.15 0.80 -0.75 4.62 4.55 2drqA1 TRP 379 HB2 -0.55 -0.10 0.14 -0.04 3.23 2.68 2drqA1 TRP 379 HB3 -0.30 0.08 -0.03 -0.04 3.23 2.94 2drqA1 TRP 379 HD1 -1.17 -0.03 -0.10 -0.04 7.22 5.88 2drqA1 TRP 379 HE1 -0.25 -0.04 -0.08 -0.04 10.20 9.79 2drqA1 TRP 379 HE3 -0.18 0.03 0.01 -0.04 7.59 7.40 2drqA1 TRP 379 HZ2 -0.17 0.08 0.00 -0.04 7.44 7.32 2drqA1 TRP 379 HZ3 -0.10 -0.02 0.01 -0.04 7.13 6.98 2drqA1 TRP 379 HH2 -0.11 -0.02 -0.00 -0.04 7.19 7.02 2drqA1 PHE 380 H 0.18 0.18 0.05 -0.55 8.34 8.20 2drqA1 PHE 380 HA 0.01 0.09 0.50 -0.75 4.62 4.46 2drqA1 PHE 380 HB2 -0.09 0.00 0.04 -0.04 3.15 3.06 2drqA1 PHE 380 HB3 -0.07 0.09 -0.03 -0.04 3.06 3.01 2drqA1 PHE 380 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.23 2drqA1 PHE 380 HE2 -0.25 -0.01 -0.03 -0.04 7.38 7.05 2drqA1 PHE 380 HZ -0.59 -0.01 0.05 -0.04 7.32 6.73 2drqA1 PRO 381 HA -0.46 0.12 0.23 -0.51 4.44 3.82 2drqA1 PRO 381 HB2 -0.18 0.01 0.06 -0.04 2.28 2.13 2drqA1 PRO 381 HB3 -0.36 0.00 0.06 -0.04 2.02 1.68 2drqA1 PRO 381 HG2 -0.22 0.04 0.05 -0.04 2.03 1.86 2drqA1 PRO 381 HG3 -1.32 0.03 0.04 -0.04 2.03 0.74 2drqA1 PRO 381 HD2 0.13 0.10 0.13 -0.04 3.68 4.00 2drqA1 PRO 381 HD3 -0.78 0.16 0.17 -0.04 3.65 3.16