============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 2 0.840 -14.714 41.064 -0.787 -99.200 -91.000 PHE 7 1.000 -9.723 43.967 12.281 -99.200 -91.000 PHE 11 1.000 -8.815 42.838 17.699 -99.200 -91.000 PHE 14 1.000 -11.278 48.117 18.685 -99.200 -91.000 HIS 15 0.900 -4.349 49.695 17.869 -99.200 -91.000 HIS 18 0.900 -6.436 46.849 17.147 -99.200 -91.000 HIS 20 0.900 -9.127 54.380 8.455 -99.200 -91.000 PHE 40 1.000 -11.961 30.653 25.138 -99.200 -91.000 PHE 49 1.000 -6.543 44.593 29.279 -99.200 -91.000 PHE 51 1.000 -14.544 36.128 23.268 -99.200 -91.000 TYR 80 0.840 -6.470 25.301 19.099 -99.200 -91.000 PHE 81 1.000 1.111 29.745 21.283 -99.200 -91.000 TYR 82 0.840 3.771 24.097 20.672 -99.200 -91.000 TRP 87 1.040 -5.476 30.123 15.179 -99.200 -91.000 TRP6 87 1.020 -5.491 31.392 13.191 -99.200 -91.000 TYR 96 0.840 -20.539 26.394 7.195 -99.200 -91.000 HIS 98 0.900 -21.434 34.919 13.252 -99.200 -91.000 HIS 110 0.900 -5.221 44.115 12.453 -99.200 -91.000 TYR 117 0.840 -0.885 30.745 9.309 -99.200 -91.000 TYR 118 0.840 -4.152 35.887 9.105 -99.200 -91.000 PHE 122 1.000 -7.641 30.643 7.287 -99.200 -91.000 TRP 125 1.040 -12.841 32.524 3.574 -99.200 -91.000 TRP6 125 1.020 -12.083 32.274 5.803 -99.200 -91.000 TYR 127 0.840 -4.364 39.760 3.392 -99.200 -91.000 TYR 133 0.840 -3.873 57.532 7.916 -99.200 -91.000 PHE 136 1.000 -2.403 54.555 16.704 -99.200 -91.000 PHE 141 1.000 -2.334 51.427 25.399 -99.200 -91.000 PHE 145 1.000 -3.028 49.576 31.407 -99.200 -91.000 TYR 146 0.840 1.539 45.694 31.785 -99.200 -91.000 TYR 154 0.840 -0.886 53.331 21.200 -99.200 -91.000 TYR 165 0.840 -8.643 57.639 28.211 -99.200 -91.000 PHE 167 1.000 -11.783 46.317 30.889 -99.200 -91.000 PHE 171 1.000 -6.893 45.089 33.989 -99.200 -91.000 TYR 177 0.840 -2.111 48.535 36.458 -99.200 -91.000 TYR 186 0.840 10.926 37.031 37.107 -99.200 -91.000 TYR 190 0.840 15.233 35.673 33.796 -99.200 -91.000 TRP 194 1.040 19.587 35.576 31.620 -99.200 -91.000 TRP6 194 1.020 21.384 34.197 30.959 -99.200 -91.000 PHE 199 1.000 26.991 35.052 19.824 -99.200 -91.000 PHE 203 1.000 16.948 32.204 29.312 -99.200 -91.000 HIS 215 0.900 -7.465 11.708 39.857 -99.200 -91.000 HIS 224 0.900 6.203 37.527 39.531 -99.200 -91.000 TRP 230 1.040 -3.718 25.551 39.759 -99.200 -91.000 TRP6 230 1.020 -3.058 24.130 41.565 -99.200 -91.000 PHE 236 1.000 15.162 28.351 33.853 -99.200 -91.000 PHE 252 1.000 11.667 11.381 42.040 -99.200 -91.000 HIS 261 0.900 15.536 8.818 40.760 -99.200 -91.000 PHE 274 1.000 5.198 20.220 23.760 -99.200 -91.000 TYR 276 0.840 4.214 30.733 19.664 -99.200 -91.000 HIS 288 0.900 14.219 19.318 25.124 -99.200 -91.000 PHE 292 1.000 8.003 10.641 33.213 -99.200 -91.000 PHE 294 1.000 3.391 5.229 37.449 -99.200 -91.000 TRP 297 1.040 0.827 3.478 42.373 -99.200 -91.000 TRP6 297 1.020 2.250 1.965 41.212 -99.200 -91.000 TRP 314 1.040 -1.706 12.865 42.726 -99.200 -91.000 TRP6 314 1.020 -0.520 12.122 40.809 -99.200 -91.000 HIS 332 0.900 3.394 24.114 31.615 -99.200 -91.000 TYR 333 0.840 -6.625 22.980 28.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r5wA1 MET 1 HA -0.14 -0.11 0.13 -0.75 4.52 3.65 2r5wA1 MET 1 HB2 -0.03 -0.03 0.03 -0.04 2.15 2.08 2r5wA1 MET 1 HB3 0.02 0.13 -0.01 -0.04 2.03 2.12 2r5wA1 MET 1 HG2 -0.01 -0.04 0.04 -0.04 2.63 2.58 2r5wA1 MET 1 HG3 -0.27 0.01 0.05 -0.04 2.56 2.31 2r5wA1 MET 1 HE3 -0.15 -0.01 -0.02 -0.04 2.10 1.88 2r5wA1 TYR 2 H 0.11 0.52 0.12 -0.55 8.29 8.49 2r5wA1 TYR 2 HA -0.02 -0.01 0.42 -0.75 4.56 4.21 2r5wA1 TYR 2 HB2 -0.04 0.13 0.04 -0.04 3.06 3.14 2r5wA1 TYR 2 HB3 -0.04 -0.06 -0.06 -0.04 2.98 2.78 2r5wA1 TYR 2 HD2 -0.01 0.17 -0.11 -0.04 7.15 7.15 2r5wA1 TYR 2 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 2r5wA1 ASP 3 H 0.09 0.08 0.32 -0.55 8.40 8.34 2r5wA1 ASP 3 HA 0.01 0.10 0.72 -0.75 4.63 4.70 2r5wA1 ASP 3 HB2 0.02 0.12 0.35 -0.04 2.71 3.17 2r5wA1 ASP 3 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 2r5wA1 ILE 4 H 0.06 0.30 0.08 -0.55 8.25 8.14 2r5wA1 ILE 4 HA -0.07 0.34 0.92 -0.75 4.18 4.61 2r5wA1 ILE 4 HB -0.12 0.03 0.08 -0.04 1.89 1.84 2r5wA1 ILE 4 HG12 -0.05 -0.13 -0.50 -0.04 1.49 0.78 2r5wA1 ILE 4 HG13 -0.08 -0.05 -0.16 -0.04 1.21 0.87 2r5wA1 ILE 4 HG23 -0.23 -0.02 -0.29 -0.04 0.93 0.35 2r5wA1 ILE 4 HD13 -0.07 0.04 -0.09 -0.04 0.88 0.72 2r5wA1 SER 5 H -0.11 0.72 0.37 -0.55 8.46 8.90 2r5wA1 SER 5 HA -0.23 0.31 1.04 -0.75 4.49 4.85 2r5wA1 SER 5 HB2 -0.14 -0.06 0.05 -0.04 3.95 3.76 2r5wA1 SER 5 HB3 -0.13 0.06 -0.07 -0.04 3.93 3.75 2r5wA1 VAL 6 H -0.18 0.73 0.47 -0.55 8.24 8.71 2r5wA1 VAL 6 HA -0.12 0.25 1.05 -0.75 4.13 4.56 2r5wA1 VAL 6 HB -0.27 -0.07 0.06 -0.04 2.12 1.80 2r5wA1 VAL 6 HG13 -0.23 -0.01 -0.19 -0.04 0.97 0.50 2r5wA1 VAL 6 HG23 -0.67 0.02 -0.24 -0.04 0.95 0.02 2r5wA1 PHE 7 H 0.11 0.92 0.38 -0.55 8.34 9.20 2r5wA1 PHE 7 HA 0.08 0.16 0.94 -0.75 4.62 5.05 2r5wA1 PHE 7 HB2 0.01 0.03 -0.16 -0.04 3.15 2.99 2r5wA1 PHE 7 HB3 0.06 -0.04 0.07 -0.04 3.06 3.11 2r5wA1 PHE 7 HD2 0.12 0.09 -0.02 -0.04 7.28 7.43 2r5wA1 PHE 7 HE2 0.14 -0.06 -0.05 -0.04 7.38 7.37 2r5wA1 PHE 7 HZ -0.27 -0.09 0.01 -0.04 7.32 6.93 2r5wA1 ILE 8 H -0.11 0.24 0.22 -0.55 8.25 8.05 2r5wA1 ILE 8 HA 0.04 0.40 1.12 -0.75 4.18 4.99 2r5wA1 ILE 8 HB 0.01 -0.08 0.09 -0.04 1.89 1.87 2r5wA1 ILE 8 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.38 2r5wA1 ILE 8 HG13 -0.03 0.11 -0.27 -0.04 1.21 0.98 2r5wA1 ILE 8 HG23 0.33 -0.01 -0.14 -0.04 0.93 1.06 2r5wA1 ILE 8 HD13 -0.30 0.01 -0.18 -0.04 0.88 0.36 2r5wA1 GLY 9 H -0.11 0.71 0.35 -0.55 8.43 8.83 2r5wA1 GLY 9 HA2 -0.34 0.03 0.51 -0.51 4.01 3.71 2r5wA1 GLY 9 HA3 -1.37 0.01 0.32 -0.51 4.01 2.46 2r5wA1 ARG 10 H -0.41 0.06 0.15 -0.55 8.46 7.71 2r5wA1 ARG 10 HA -0.11 0.27 0.80 -0.75 4.34 4.55 2r5wA1 ARG 10 HB2 -0.08 -0.10 0.13 -0.04 1.90 1.81 2r5wA1 ARG 10 HB3 -0.01 0.09 -0.07 -0.04 1.80 1.77 2r5wA1 ARG 10 HG2 0.02 0.16 -0.08 -0.04 1.67 1.73 2r5wA1 ARG 10 HG3 -0.02 -0.09 -0.11 -0.04 1.67 1.41 2r5wA1 ARG 10 HD2 0.01 -0.07 -0.04 -0.04 3.22 3.08 2r5wA1 ARG 10 HD3 0.03 0.02 -0.02 -0.04 3.22 3.20 2r5wA1 PHE 11 H -0.45 -0.03 0.01 -0.55 8.34 7.32 2r5wA1 PHE 11 HA -0.17 0.10 0.03 -0.75 4.62 3.82 2r5wA1 PHE 11 HB2 -0.05 0.19 -0.04 -0.04 3.15 3.21 2r5wA1 PHE 11 HB3 -0.03 -0.09 -0.05 -0.04 3.06 2.84 2r5wA1 PHE 11 HD2 -0.81 0.04 -0.19 -0.04 7.28 6.28 2r5wA1 PHE 11 HE2 -0.25 0.07 -0.20 -0.04 7.38 6.96 2r5wA1 PHE 11 HZ -0.43 0.05 -0.33 -0.04 7.32 6.57 2r5wA1 GLN 12 H 0.08 0.04 -0.24 -0.55 8.47 7.80 2r5wA1 GLN 12 HA 0.25 0.16 0.77 -0.75 4.36 4.78 2r5wA1 GLN 12 HB2 0.09 -0.07 0.13 -0.04 2.15 2.26 2r5wA1 GLN 12 HB3 0.10 0.05 0.13 -0.04 2.02 2.26 2r5wA1 GLN 12 HG2 0.10 0.11 -0.41 -0.04 2.40 2.16 2r5wA1 GLN 12 HG3 0.07 0.05 0.04 -0.04 2.39 2.50 2r5wA1 GLN 12 HE21 0.10 0.49 0.03 -0.04 6.97 7.55 2r5wA1 GLN 12 HE22 0.08 0.08 -0.01 -0.04 7.69 7.80 2r5wA1 PRO 13 HA 0.07 0.34 -0.17 -0.51 4.44 4.17 2r5wA1 PRO 13 HB2 -0.17 0.08 0.01 -0.04 2.28 2.16 2r5wA1 PRO 13 HB3 -0.11 0.03 -0.01 -0.04 2.02 1.89 2r5wA1 PRO 13 HG2 -0.63 0.05 -0.20 -0.04 2.03 1.20 2r5wA1 PRO 13 HG3 -0.57 0.04 -0.05 -0.04 2.03 1.41 2r5wA1 PRO 13 HD2 -0.30 -0.03 0.12 -0.04 3.68 3.44 2r5wA1 PRO 13 HD3 -0.06 0.20 0.27 -0.04 3.65 4.02 2r5wA1 PHE 14 H 0.07 0.18 0.01 -0.55 8.34 8.04 2r5wA1 PHE 14 HA 0.04 -0.01 0.59 -0.75 4.62 4.48 2r5wA1 PHE 14 HB2 -0.21 0.08 0.07 -0.04 3.15 3.05 2r5wA1 PHE 14 HB3 -0.15 -0.05 -0.00 -0.04 3.06 2.82 2r5wA1 PHE 14 HD2 -0.41 -0.05 -0.11 -0.04 7.28 6.66 2r5wA1 PHE 14 HE2 -0.21 0.04 -0.14 -0.04 7.38 7.03 2r5wA1 PHE 14 HZ -0.11 0.07 -0.20 -0.04 7.32 7.05 2r5wA1 HIS 15 H -0.20 0.07 0.17 -0.55 8.41 7.91 2r5wA1 HIS 15 HA -0.21 0.29 0.67 -0.75 4.63 4.63 2r5wA1 HIS 15 HB2 -0.46 -0.00 0.20 -0.04 3.26 2.95 2r5wA1 HIS 15 HB3 -0.25 0.12 -0.23 -0.04 3.20 2.80 2r5wA1 HIS 15 HD2 0.02 0.07 -0.14 -0.04 6.97 6.88 2r5wA1 HIS 15 HE1 -0.56 0.04 -0.02 -0.04 7.75 7.16 2r5wA1 LYS 16 H -0.37 0.70 0.27 -0.55 8.42 8.47 2r5wA1 LYS 16 HA -0.08 0.07 0.34 -0.75 4.32 3.90 2r5wA1 LYS 16 HB2 -0.63 0.00 0.21 -0.04 1.87 1.42 2r5wA1 LYS 16 HB3 0.00 -0.07 -0.03 -0.04 1.79 1.65 2r5wA1 LYS 16 HG2 -0.04 -0.09 0.04 -0.04 1.46 1.33 2r5wA1 LYS 16 HG3 -0.12 0.33 -0.24 -0.04 1.46 1.39 2r5wA1 LYS 16 HD2 -0.04 0.14 0.11 -0.04 1.69 1.86 2r5wA1 LYS 16 HD3 0.00 -0.15 0.03 -0.04 1.68 1.52 2r5wA1 LYS 16 HE2 -0.01 -0.07 0.05 -0.04 2.99 2.92 2r5wA1 LYS 16 HE3 -0.01 0.38 0.03 -0.04 2.99 3.35 2r5wA1 GLY 17 H -0.23 0.10 -0.11 -0.55 8.43 7.65 2r5wA1 GLY 17 HA2 0.21 0.06 0.45 -0.51 4.01 4.22 2r5wA1 GLY 17 HA3 0.18 0.04 0.29 -0.51 4.01 4.01 2r5wA1 HIS 18 H -0.04 0.10 -0.21 -0.55 8.41 7.72 2r5wA1 HIS 18 HA 0.03 0.04 0.41 -0.75 4.63 4.35 2r5wA1 HIS 18 HB2 -1.30 0.13 0.14 -0.04 3.26 2.19 2r5wA1 HIS 18 HB3 -0.29 0.04 0.00 -0.04 3.20 2.92 2r5wA1 HIS 18 HD2 -0.25 0.05 -0.00 -0.04 6.97 6.72 2r5wA1 HIS 18 HE1 -0.49 0.23 0.08 -0.04 7.75 7.53 2r5wA1 LEU 19 H -0.18 0.36 -0.22 -0.55 8.37 7.78 2r5wA1 LEU 19 HA 0.09 0.03 0.32 -0.75 4.35 4.04 2r5wA1 LEU 19 HB2 0.07 -0.05 0.03 -0.04 1.64 1.65 2r5wA1 LEU 19 HB3 0.02 0.14 0.15 -0.04 1.64 1.91 2r5wA1 LEU 19 HG 0.06 -0.02 -0.15 -0.04 1.64 1.49 2r5wA1 LEU 19 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.96 2r5wA1 LEU 19 HD23 0.06 0.01 0.00 -0.04 0.89 0.92 2r5wA1 HIS 20 H 0.12 0.41 -0.08 -0.55 8.41 8.32 2r5wA1 HIS 20 HA -0.01 0.08 0.48 -0.75 4.63 4.42 2r5wA1 HIS 20 HB2 0.00 0.04 0.11 -0.04 3.26 3.38 2r5wA1 HIS 20 HB3 0.05 0.02 0.12 -0.04 3.20 3.36 2r5wA1 HIS 20 HD2 0.17 -0.04 -0.05 -0.04 6.97 7.00 2r5wA1 HIS 20 HE1 0.06 0.04 -0.02 -0.04 7.75 7.79 2r5wA1 ASN 21 H 0.02 0.40 -0.10 -0.55 8.53 8.29 2r5wA1 ASN 21 HA -0.16 0.03 0.43 -0.75 4.76 4.30 2r5wA1 ASN 21 HB2 -0.11 0.12 0.11 -0.04 2.88 2.96 2r5wA1 ASN 21 HB3 -0.01 -0.02 -0.04 -0.04 2.79 2.69 2r5wA1 ASN 21 HD21 0.22 -0.09 -0.07 -0.04 7.03 7.04 2r5wA1 ASN 21 HD22 0.18 -0.08 -0.03 -0.04 7.74 7.76 2r5wA1 ILE 22 H -0.25 0.43 -0.28 -0.55 8.25 7.60 2r5wA1 ILE 22 HA -0.43 0.03 0.38 -0.75 4.18 3.40 2r5wA1 ILE 22 HB -0.12 0.14 0.07 -0.04 1.89 1.94 2r5wA1 ILE 22 HG12 -0.65 -0.03 -0.08 -0.04 1.49 0.69 2r5wA1 ILE 22 HG13 -0.80 0.02 -0.00 -0.04 1.21 0.39 2r5wA1 ILE 22 HG23 -0.15 -0.00 -0.14 -0.04 0.93 0.59 2r5wA1 ILE 22 HD13 0.13 -0.03 -0.14 -0.04 0.88 0.80 2r5wA1 ILE 23 H -0.11 0.34 -0.21 -0.55 8.25 7.72 2r5wA1 ILE 23 HA -0.06 0.06 0.44 -0.75 4.18 3.87 2r5wA1 ILE 23 HB 0.00 0.03 0.18 -0.04 1.89 2.06 2r5wA1 ILE 23 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 2r5wA1 ILE 23 HG13 -0.01 0.29 0.14 -0.04 1.21 1.59 2r5wA1 ILE 23 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.84 2r5wA1 ILE 23 HD13 0.08 -0.05 -0.07 -0.04 0.88 0.80 2r5wA1 ILE 24 H -0.26 0.68 0.03 -0.55 8.25 8.15 2r5wA1 ILE 24 HA -0.10 0.01 0.48 -0.75 4.18 3.82 2r5wA1 ILE 24 HB -0.20 0.14 0.10 -0.04 1.89 1.89 2r5wA1 ILE 24 HG12 -0.23 -0.03 0.02 -0.04 1.49 1.21 2r5wA1 ILE 24 HG13 -0.74 0.20 0.05 -0.04 1.21 0.68 2r5wA1 ILE 24 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.65 2r5wA1 ILE 24 HD13 -0.19 -0.03 -0.07 -0.04 0.88 0.55 2r5wA1 ALA 25 H -0.17 0.48 -0.36 -0.55 8.40 7.80 2r5wA1 ALA 25 HA -0.09 -0.02 0.34 -0.75 4.34 3.81 2r5wA1 ALA 25 HB3 -0.18 0.01 0.01 -0.04 1.41 1.21 2r5wA1 LEU 26 H -0.09 0.33 -0.36 -0.55 8.37 7.70 2r5wA1 LEU 26 HA -0.05 0.19 0.42 -0.75 4.35 4.15 2r5wA1 LEU 26 HB2 -0.06 0.02 0.15 -0.04 1.64 1.70 2r5wA1 LEU 26 HB3 -0.05 -0.05 0.09 -0.04 1.64 1.59 2r5wA1 LEU 26 HG -0.10 0.11 -0.07 -0.04 1.64 1.54 2r5wA1 LEU 26 HD13 -0.06 -0.05 -0.07 -0.04 0.93 0.70 2r5wA1 LEU 26 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 2r5wA1 GLN 27 H -0.04 0.22 -0.28 -0.55 8.47 7.82 2r5wA1 GLN 27 HA -0.01 0.18 0.88 -0.75 4.36 4.65 2r5wA1 GLN 27 HB2 -0.00 -0.06 0.05 -0.04 2.15 2.10 2r5wA1 GLN 27 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 2r5wA1 GLN 27 HG2 -0.04 0.13 0.26 -0.04 2.40 2.71 2r5wA1 GLN 27 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 2r5wA1 GLN 27 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 2r5wA1 GLN 27 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2r5wA1 ASN 28 H -0.01 0.49 0.01 -0.55 8.53 8.48 2r5wA1 ASN 28 HA 0.05 0.07 0.62 -0.75 4.76 4.75 2r5wA1 ASN 28 HB2 0.00 0.07 0.06 -0.04 2.88 2.97 2r5wA1 ASN 28 HB3 0.12 -0.10 0.09 -0.04 2.79 2.85 2r5wA1 ASN 28 HD21 -0.00 -0.11 -0.01 -0.04 7.03 6.86 2r5wA1 ASN 28 HD22 -0.02 0.54 0.15 -0.04 7.74 8.37 2r5wA1 SER 29 H 0.01 0.20 -0.69 -0.55 8.46 7.44 2r5wA1 SER 29 HA 0.07 0.17 0.35 -0.75 4.49 4.33 2r5wA1 SER 29 HB2 0.03 -0.14 -0.36 -0.04 3.95 3.44 2r5wA1 SER 29 HB3 0.07 -0.03 -0.38 -0.04 3.93 3.54 2r5wA1 LYS 30 H 0.01 0.35 0.00 -0.55 8.42 8.22 2r5wA1 LYS 30 HA -0.02 0.11 0.64 -0.75 4.32 4.30 2r5wA1 LYS 30 HB2 -0.01 0.17 0.31 -0.04 1.87 2.30 2r5wA1 LYS 30 HB3 -0.02 -0.09 0.06 -0.04 1.79 1.70 2r5wA1 LYS 30 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.37 2r5wA1 LYS 30 HG3 -0.01 0.13 -0.04 -0.04 1.46 1.49 2r5wA1 LYS 30 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2r5wA1 LYS 30 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 2r5wA1 LYS 30 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.87 2r5wA1 LYS 30 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 2r5wA1 LYS 31 H -0.04 0.35 0.23 -0.55 8.42 8.41 2r5wA1 LYS 31 HA -0.06 0.30 1.02 -0.75 4.32 4.82 2r5wA1 LYS 31 HB2 -0.05 -0.03 -0.04 -0.04 1.87 1.71 2r5wA1 LYS 31 HB3 -0.06 -0.03 0.12 -0.04 1.79 1.78 2r5wA1 LYS 31 HG2 -0.11 -0.03 -0.25 -0.04 1.46 1.03 2r5wA1 LYS 31 HG3 -0.08 0.12 -0.09 -0.04 1.46 1.36 2r5wA1 LYS 31 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.54 2r5wA1 LYS 31 HD3 -0.13 -0.07 -0.13 -0.04 1.68 1.31 2r5wA1 LYS 31 HE2 -0.07 0.15 -0.10 -0.04 2.99 2.92 2r5wA1 LYS 31 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 2r5wA1 VAL 32 H -0.09 0.56 0.28 -0.55 8.24 8.43 2r5wA1 VAL 32 HA -0.10 0.21 1.02 -0.75 4.13 4.51 2r5wA1 VAL 32 HB -0.12 0.04 -0.10 -0.04 2.12 1.90 2r5wA1 VAL 32 HG13 -0.11 -0.01 -0.01 -0.04 0.97 0.80 2r5wA1 VAL 32 HG23 -0.09 -0.03 -0.23 -0.04 0.95 0.55 2r5wA1 ILE 33 H -0.10 0.79 0.33 -0.55 8.25 8.72 2r5wA1 ILE 33 HA -0.14 0.22 0.99 -0.75 4.18 4.49 2r5wA1 ILE 33 HB -0.14 -0.09 0.13 -0.04 1.89 1.75 2r5wA1 ILE 33 HG12 -0.24 0.03 -0.11 -0.04 1.49 1.14 2r5wA1 ILE 33 HG13 -0.15 -0.01 -0.23 -0.04 1.21 0.78 2r5wA1 ILE 33 HG23 -0.07 -0.01 -0.28 -0.04 0.93 0.53 2r5wA1 ILE 33 HD13 -0.10 0.01 -0.13 -0.04 0.88 0.62 2r5wA1 ILE 34 H -0.03 0.93 0.32 -0.55 8.25 8.92 2r5wA1 ILE 34 HA 0.20 0.17 0.94 -0.75 4.18 4.74 2r5wA1 ILE 34 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 2r5wA1 ILE 34 HG12 0.33 -0.03 -0.11 -0.04 1.49 1.63 2r5wA1 ILE 34 HG13 0.02 0.03 -0.21 -0.04 1.21 1.01 2r5wA1 ILE 34 HG23 0.08 -0.04 -0.26 -0.04 0.93 0.67 2r5wA1 ILE 34 HD13 -0.11 -0.01 -0.13 -0.04 0.88 0.58 2r5wA1 ASN 35 H 0.13 1.01 0.42 -0.55 8.53 9.55 2r5wA1 ASN 35 HA 0.08 0.37 0.95 -0.75 4.76 5.41 2r5wA1 ASN 35 HB2 0.03 -0.08 0.15 -0.04 2.88 2.93 2r5wA1 ASN 35 HB3 -0.00 -0.02 -0.08 -0.04 2.79 2.64 2r5wA1 ASN 35 HD21 -0.08 0.01 -0.23 -0.04 7.03 6.68 2r5wA1 ASN 35 HD22 -0.02 0.14 -0.11 -0.04 7.74 7.71 2r5wA1 ILE 36 H 0.18 0.58 0.20 -0.55 8.25 8.66 2r5wA1 ILE 36 HA 0.26 0.18 0.80 -0.75 4.18 4.67 2r5wA1 ILE 36 HB 0.34 -0.11 0.07 -0.04 1.89 2.16 2r5wA1 ILE 36 HG12 0.38 -0.02 -0.21 -0.04 1.49 1.60 2r5wA1 ILE 36 HG13 0.27 0.04 -0.16 -0.04 1.21 1.32 2r5wA1 ILE 36 HG23 0.26 0.04 -0.11 -0.04 0.93 1.08 2r5wA1 ILE 36 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.69 2r5wA1 GLY 37 H 0.05 0.72 0.28 -0.55 8.43 8.92 2r5wA1 GLY 37 HA2 0.17 0.05 0.55 -0.51 4.01 4.27 2r5wA1 GLY 37 HA3 0.13 -0.07 0.21 -0.51 4.01 3.77 2r5wA1 SER 38 H 0.09 0.11 -0.03 -0.55 8.46 8.09 2r5wA1 SER 38 HA -0.03 -0.09 0.25 -0.75 4.49 3.88 2r5wA1 SER 38 HB2 0.05 0.18 -0.10 -0.04 3.95 4.04 2r5wA1 SER 38 HB3 0.05 0.00 0.06 -0.04 3.93 4.00 2r5wA1 CYS 39 H -0.17 0.40 0.19 -0.55 8.50 8.38 2r5wA1 CYS 39 HA -0.22 0.15 0.77 -0.75 4.58 4.53 2r5wA1 CYS 39 HB2 -0.93 0.01 -0.21 -0.04 2.97 1.80 2r5wA1 CYS 39 HB3 -1.54 -0.12 0.03 -0.04 2.97 1.30 2r5wA1 PHE 40 H -0.26 0.06 0.17 -0.55 8.34 7.76 2r5wA1 PHE 40 HA -0.01 0.02 0.31 -0.75 4.62 4.19 2r5wA1 PHE 40 HB2 -0.10 0.12 0.04 -0.04 3.15 3.17 2r5wA1 PHE 40 HB3 -0.10 0.02 0.10 -0.04 3.06 3.04 2r5wA1 PHE 40 HD2 -0.04 0.01 -0.10 -0.04 7.28 7.11 2r5wA1 PHE 40 HE2 -0.07 0.01 -0.11 -0.04 7.38 7.17 2r5wA1 PHE 40 HZ -0.27 0.06 -0.06 -0.04 7.32 7.01 2r5wA1 ASN 41 H 0.03 0.07 -0.26 -0.55 8.53 7.82 2r5wA1 ASN 41 HA 0.04 0.20 0.91 -0.75 4.76 5.15 2r5wA1 ASN 41 HB2 0.04 0.05 -0.11 -0.04 2.88 2.81 2r5wA1 ASN 41 HB3 0.05 0.07 0.06 -0.04 2.79 2.93 2r5wA1 ASN 41 HD21 -0.05 -0.17 -0.11 -0.04 7.03 6.66 2r5wA1 ASN 41 HD22 0.02 0.09 -0.17 -0.04 7.74 7.65 2r5wA1 THR 42 H 0.05 0.09 0.02 -0.55 8.28 7.89 2r5wA1 THR 42 HA 0.07 0.15 0.67 -0.75 4.39 4.53 2r5wA1 THR 42 HB 0.04 -0.08 -0.06 -0.04 4.32 4.18 2r5wA1 THR 42 HG23 0.04 0.05 -0.02 -0.04 1.22 1.26 2r5wA1 PRO 43 HA 0.06 0.31 0.51 -0.51 4.44 4.81 2r5wA1 PRO 43 HB2 0.08 -0.07 0.00 -0.04 2.28 2.25 2r5wA1 PRO 43 HB3 0.12 0.21 0.13 -0.04 2.02 2.44 2r5wA1 PRO 43 HG2 0.12 -0.04 0.11 -0.04 2.03 2.18 2r5wA1 PRO 43 HG3 0.16 0.03 0.11 -0.04 2.03 2.29 2r5wA1 PRO 43 HD2 0.08 0.08 0.23 -0.04 3.68 4.02 2r5wA1 PRO 43 HD3 0.10 0.14 0.23 -0.04 3.65 4.08 2r5wA1 ASN 44 H 0.04 0.41 0.03 -0.55 8.53 8.46 2r5wA1 ASN 44 HA 0.01 0.13 0.40 -0.75 4.76 4.54 2r5wA1 ASN 44 HB2 0.02 -0.15 0.15 -0.04 2.88 2.87 2r5wA1 ASN 44 HB3 0.03 0.14 0.00 -0.04 2.79 2.92 2r5wA1 ASN 44 HD21 0.07 -0.01 -0.03 -0.04 7.03 7.02 2r5wA1 ASN 44 HD22 0.05 0.19 -0.09 -0.04 7.74 7.85 2r5wA1 ILE 45 H -0.01 0.13 0.09 -0.55 8.25 7.90 2r5wA1 ILE 45 HA 0.01 0.14 0.24 -0.75 4.18 3.81 2r5wA1 ILE 45 HB 0.05 0.07 0.01 -0.04 1.89 1.97 2r5wA1 ILE 45 HG12 -0.02 -0.05 0.05 -0.04 1.49 1.43 2r5wA1 ILE 45 HG13 0.04 -0.10 0.04 -0.04 1.21 1.15 2r5wA1 ILE 45 HG23 -0.34 -0.00 0.02 -0.04 0.93 0.56 2r5wA1 ILE 45 HD13 0.02 0.03 -0.03 -0.04 0.88 0.86 2r5wA1 LYS 46 H 0.07 -0.02 -0.22 -0.55 8.42 7.70 2r5wA1 LYS 46 HA 0.12 0.16 0.68 -0.75 4.32 4.52 2r5wA1 LYS 46 HB2 0.07 0.01 -0.07 -0.04 1.87 1.84 2r5wA1 LYS 46 HB3 0.07 -0.02 0.02 -0.04 1.79 1.83 2r5wA1 LYS 46 HG2 0.06 -0.07 -0.02 -0.04 1.46 1.39 2r5wA1 LYS 46 HG3 0.05 0.04 -0.04 -0.04 1.46 1.47 2r5wA1 LYS 46 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.66 2r5wA1 LYS 46 HD3 0.10 0.04 -0.14 -0.04 1.68 1.65 2r5wA1 LYS 46 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.95 2r5wA1 LYS 46 HE3 0.05 0.03 -0.03 -0.04 2.99 2.99 2r5wA1 ASN 47 H 0.06 -0.03 -0.30 -0.55 8.53 7.71 2r5wA1 ASN 47 HA 0.04 0.21 0.82 -0.75 4.76 5.07 2r5wA1 ASN 47 HB2 0.06 -0.07 0.08 -0.04 2.88 2.91 2r5wA1 ASN 47 HB3 0.05 0.14 0.10 -0.04 2.79 3.04 2r5wA1 ASN 47 HD21 0.09 -0.04 -0.19 -0.04 7.03 6.85 2r5wA1 ASN 47 HD22 0.08 -0.13 -0.26 -0.04 7.74 7.39 2r5wA1 PRO 48 HA -0.06 0.03 0.30 -0.51 4.44 4.20 2r5wA1 PRO 48 HB2 -0.94 -0.04 -0.07 -0.04 2.28 1.19 2r5wA1 PRO 48 HB3 0.03 0.03 -0.01 -0.04 2.02 2.03 2r5wA1 PRO 48 HG2 -1.03 -0.06 -0.03 -0.04 2.03 0.87 2r5wA1 PRO 48 HG3 -0.13 0.08 -0.05 -0.04 2.03 1.89 2r5wA1 PRO 48 HD2 -0.05 0.11 -0.06 -0.04 3.68 3.65 2r5wA1 PRO 48 HD3 0.04 0.20 -0.47 -0.04 3.65 3.38 2r5wA1 PHE 49 H -0.17 0.13 -0.24 -0.55 8.34 7.52 2r5wA1 PHE 49 HA 0.08 0.13 0.85 -0.75 4.62 4.93 2r5wA1 PHE 49 HB2 -0.06 0.09 -0.01 -0.04 3.15 3.12 2r5wA1 PHE 49 HB3 -0.10 -0.10 -0.02 -0.04 3.06 2.80 2r5wA1 PHE 49 HD2 -0.18 0.03 -0.07 -0.04 7.28 7.02 2r5wA1 PHE 49 HE2 -1.17 0.01 -0.13 -0.04 7.38 6.05 2r5wA1 PHE 49 HZ -0.26 0.04 -0.10 -0.04 7.32 6.96 2r5wA1 SER 50 H 0.24 0.04 0.16 -0.55 8.46 8.35 2r5wA1 SER 50 HA 0.12 0.26 0.51 -0.75 4.49 4.63 2r5wA1 SER 50 HB2 0.15 -0.05 0.21 -0.04 3.95 4.21 2r5wA1 SER 50 HB3 0.17 0.17 0.16 -0.04 3.93 4.38 2r5wA1 PHE 51 H 0.15 0.13 0.21 -0.55 8.34 8.27 2r5wA1 PHE 51 HA -0.07 0.21 0.44 -0.75 4.62 4.45 2r5wA1 PHE 51 HB2 -0.32 0.01 0.15 -0.04 3.15 2.94 2r5wA1 PHE 51 HB3 -0.05 -0.05 0.16 -0.04 3.06 3.08 2r5wA1 PHE 51 HD2 0.00 0.02 -0.04 -0.04 7.28 7.22 2r5wA1 PHE 51 HE2 0.02 0.05 -0.18 -0.04 7.38 7.23 2r5wA1 PHE 51 HZ 0.01 0.15 -0.24 -0.04 7.32 7.20 2r5wA1 GLU 52 H 0.08 0.11 -0.03 -0.55 8.60 8.22 2r5wA1 GLU 52 HA -0.36 0.12 0.36 -0.75 4.29 3.65 2r5wA1 GLU 52 HB2 0.05 -0.03 0.09 -0.04 2.09 2.16 2r5wA1 GLU 52 HB3 -0.02 0.07 0.01 -0.04 1.99 2.00 2r5wA1 GLU 52 HG2 0.17 -0.04 0.07 -0.04 2.34 2.49 2r5wA1 GLU 52 HG3 0.08 0.07 0.03 -0.04 2.34 2.49 2r5wA1 GLN 53 H -0.02 0.04 -0.33 -0.55 8.47 7.62 2r5wA1 GLN 53 HA -0.18 0.08 0.39 -0.75 4.36 3.90 2r5wA1 GLN 53 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 2r5wA1 GLN 53 HB3 -0.36 0.04 -0.00 -0.04 2.02 1.66 2r5wA1 GLN 53 HG2 0.35 0.06 0.01 -0.04 2.40 2.78 2r5wA1 GLN 53 HG3 0.16 -0.09 0.03 -0.04 2.39 2.46 2r5wA1 GLN 53 HE21 0.53 0.05 0.04 -0.04 6.97 7.55 2r5wA1 GLN 53 HE22 0.40 0.02 0.02 -0.04 7.69 8.08 2r5wA1 ARG 54 H -0.17 0.48 -0.28 -0.55 8.46 7.94 2r5wA1 ARG 54 HA -0.32 -0.01 0.43 -0.75 4.34 3.69 2r5wA1 ARG 54 HB2 -0.05 0.11 0.12 -0.04 1.90 2.04 2r5wA1 ARG 54 HB3 -0.03 -0.05 -0.02 -0.04 1.80 1.66 2r5wA1 ARG 54 HG2 0.02 0.01 0.08 -0.04 1.67 1.75 2r5wA1 ARG 54 HG3 0.07 -0.10 -0.10 -0.04 1.67 1.50 2r5wA1 ARG 54 HD2 0.16 0.04 -0.02 -0.04 3.22 3.36 2r5wA1 ARG 54 HD3 0.16 -0.05 -0.09 -0.04 3.22 3.21 2r5wA1 LYS 55 H -0.40 0.50 -0.18 -0.55 8.42 7.78 2r5wA1 LYS 55 HA -0.34 0.03 0.36 -0.75 4.32 3.62 2r5wA1 LYS 55 HB2 -0.86 0.12 0.06 -0.04 1.87 1.16 2r5wA1 LYS 55 HB3 -0.42 0.02 0.14 -0.04 1.79 1.49 2r5wA1 LYS 55 HG2 -0.25 -0.03 -0.13 -0.04 1.46 1.01 2r5wA1 LYS 55 HG3 -0.29 -0.01 -0.03 -0.04 1.46 1.09 2r5wA1 LYS 55 HD2 -0.46 0.01 -0.07 -0.04 1.69 1.13 2r5wA1 LYS 55 HD3 -0.32 -0.03 -0.02 -0.04 1.68 1.26 2r5wA1 LYS 55 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.79 2r5wA1 LYS 55 HE3 -0.07 0.03 0.01 -0.04 2.99 2.92 2r5wA1 GLN 56 H -0.28 0.52 -0.05 -0.55 8.47 8.12 2r5wA1 GLN 56 HA -0.18 0.01 0.40 -0.75 4.36 3.84 2r5wA1 GLN 56 HB2 -0.15 0.11 0.15 -0.04 2.15 2.23 2r5wA1 GLN 56 HB3 -0.26 0.09 0.14 -0.04 2.02 1.94 2r5wA1 GLN 56 HG2 -0.08 -0.06 -0.05 -0.04 2.40 2.17 2r5wA1 GLN 56 HG3 -0.04 0.01 0.01 -0.04 2.39 2.32 2r5wA1 GLN 56 HE21 0.26 -0.01 -0.07 -0.04 6.97 7.11 2r5wA1 GLN 56 HE22 0.00 -0.05 -0.16 -0.04 7.69 7.44 2r5wA1 MET 57 H -0.42 0.56 -0.24 -0.55 8.47 7.82 2r5wA1 MET 57 HA -0.27 -0.03 0.28 -0.75 4.52 3.74 2r5wA1 MET 57 HB2 -0.44 0.17 0.17 -0.04 2.15 2.01 2r5wA1 MET 57 HB3 -0.33 -0.13 -0.01 -0.04 2.03 1.52 2r5wA1 MET 57 HG2 -0.52 -0.10 0.06 -0.04 2.63 2.03 2r5wA1 MET 57 HG3 -1.10 0.24 0.09 -0.04 2.56 1.75 2r5wA1 MET 57 HE3 -0.34 -0.01 0.05 -0.04 2.10 1.76 2r5wA1 ILE 58 H -0.43 0.61 -0.22 -0.55 8.25 7.67 2r5wA1 ILE 58 HA -1.14 -0.08 0.37 -0.75 4.18 2.57 2r5wA1 ILE 58 HB -0.46 0.15 0.19 -0.04 1.89 1.72 2r5wA1 ILE 58 HG12 -1.18 -0.15 -0.01 -0.04 1.49 0.12 2r5wA1 ILE 58 HG13 -0.51 0.23 0.10 -0.04 1.21 0.99 2r5wA1 ILE 58 HG23 -0.67 -0.01 -0.18 -0.04 0.93 0.03 2r5wA1 ILE 58 HD13 -0.54 -0.02 -0.14 -0.04 0.88 0.14 2r5wA1 GLU 59 H -0.31 0.68 0.02 -0.55 8.60 8.44 2r5wA1 GLU 59 HA -0.21 0.03 0.40 -0.75 4.29 3.76 2r5wA1 GLU 59 HB2 -0.17 0.07 0.15 -0.04 2.09 2.10 2r5wA1 GLU 59 HB3 -0.13 -0.03 -0.01 -0.04 1.99 1.78 2r5wA1 GLU 59 HG2 -0.14 0.02 0.01 -0.04 2.34 2.20 2r5wA1 GLU 59 HG3 -0.20 0.02 0.03 -0.04 2.34 2.14 2r5wA1 SER 60 H -0.18 0.68 -0.06 -0.55 8.46 8.35 2r5wA1 SER 60 HA -0.08 0.03 0.41 -0.75 4.49 4.10 2r5wA1 SER 60 HB2 -0.05 -0.08 0.10 -0.04 3.95 3.88 2r5wA1 SER 60 HB3 -0.09 0.11 0.09 -0.04 3.93 4.01 2r5wA1 ASP 61 H -0.20 0.66 -0.18 -0.55 8.40 8.13 2r5wA1 ASP 61 HA -0.02 -0.09 0.64 -0.75 4.63 4.41 2r5wA1 ASP 61 HB2 -0.30 0.26 0.19 -0.04 2.71 2.82 2r5wA1 ASP 61 HB3 0.07 0.01 -0.07 -0.04 2.70 2.68 2r5wA1 LEU 62 H -0.20 0.56 -0.15 -0.55 8.37 8.03 2r5wA1 LEU 62 HA -0.05 -0.00 0.35 -0.75 4.35 3.90 2r5wA1 LEU 62 HB2 -0.15 0.12 0.13 -0.04 1.64 1.70 2r5wA1 LEU 62 HB3 -0.10 0.02 -0.13 -0.04 1.64 1.39 2r5wA1 LEU 62 HG -0.30 0.09 -0.07 -0.04 1.64 1.32 2r5wA1 LEU 62 HD13 -0.19 -0.02 -0.17 -0.04 0.93 0.51 2r5wA1 LEU 62 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 2r5wA1 GLN 63 H -0.08 0.55 -0.02 -0.55 8.47 8.37 2r5wA1 GLN 63 HA -0.04 0.18 0.40 -0.75 4.36 4.14 2r5wA1 GLN 63 HB2 -0.05 0.04 0.09 -0.04 2.15 2.19 2r5wA1 GLN 63 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 2r5wA1 GLN 63 HG2 -0.05 -0.01 0.04 -0.04 2.40 2.34 2r5wA1 GLN 63 HG3 -0.07 0.08 0.03 -0.04 2.39 2.39 2r5wA1 GLN 63 HE21 -0.04 -0.05 -0.01 -0.04 6.97 6.83 2r5wA1 GLN 63 HE22 -0.04 0.02 0.01 -0.04 7.69 7.64 2r5wA1 VAL 64 H -0.03 0.23 -0.76 -0.55 8.24 7.13 2r5wA1 VAL 64 HA -0.01 0.06 0.59 -0.75 4.13 4.01 2r5wA1 VAL 64 HB -0.00 0.08 0.21 -0.04 2.12 2.37 2r5wA1 VAL 64 HG13 0.01 -0.04 0.10 -0.04 0.97 1.00 2r5wA1 VAL 64 HG23 -0.01 -0.03 0.01 -0.04 0.95 0.88 2r5wA1 ALA 65 H -0.01 0.18 -0.40 -0.55 8.40 7.62 2r5wA1 ALA 65 HA 0.01 0.10 0.84 -0.75 4.34 4.54 2r5wA1 ALA 65 HB3 0.01 0.08 -0.04 -0.04 1.41 1.42 2r5wA1 GLY 66 H -0.01 0.11 0.02 -0.55 8.43 8.01 2r5wA1 GLY 66 HA2 -0.02 -0.47 0.20 -0.51 4.01 3.21 2r5wA1 GLY 66 HA3 -0.02 0.11 0.35 -0.51 4.01 3.95 2r5wA1 ILE 67 H -0.02 0.07 -0.22 -0.55 8.25 7.53 2r5wA1 ILE 67 HA -0.03 -0.08 0.38 -0.75 4.18 3.70 2r5wA1 ILE 67 HB -0.04 0.02 -0.04 -0.04 1.89 1.78 2r5wA1 ILE 67 HG12 -0.03 0.05 -0.02 -0.04 1.49 1.44 2r5wA1 ILE 67 HG13 -0.02 -0.04 -0.05 -0.04 1.21 1.06 2r5wA1 ILE 67 HG23 -0.06 0.01 -0.22 -0.04 0.93 0.62 2r5wA1 ILE 67 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 2r5wA1 ASP 68 H -0.03 0.09 0.17 -0.55 8.40 8.07 2r5wA1 ASP 68 HA -0.04 0.09 0.61 -0.75 4.63 4.53 2r5wA1 ASP 68 HB2 -0.03 0.07 0.18 -0.04 2.71 2.89 2r5wA1 ASP 68 HB3 -0.04 0.06 0.18 -0.04 2.70 2.86 2r5wA1 LEU 69 H -0.04 0.15 0.21 -0.55 8.37 8.14 2r5wA1 LEU 69 HA -0.07 0.22 0.70 -0.75 4.35 4.44 2r5wA1 LEU 69 HB2 -0.05 -0.02 0.10 -0.04 1.64 1.62 2r5wA1 LEU 69 HB3 -0.07 0.04 0.17 -0.04 1.64 1.75 2r5wA1 LEU 69 HG -0.06 0.14 -0.07 -0.04 1.64 1.61 2r5wA1 LEU 69 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.81 2r5wA1 LEU 69 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.69 2r5wA1 ASP 70 H -0.04 0.00 -0.05 -0.55 8.40 7.76 2r5wA1 ASP 70 HA -0.04 0.20 0.77 -0.75 4.63 4.80 2r5wA1 ASP 70 HB2 -0.03 -0.01 0.04 -0.04 2.71 2.67 2r5wA1 ASP 70 HB3 -0.03 0.07 0.07 -0.04 2.70 2.77 2r5wA1 THR 71 H -0.05 -0.02 -0.27 -0.55 8.28 7.38 2r5wA1 THR 71 HA -0.05 0.17 0.52 -0.75 4.39 4.28 2r5wA1 THR 71 HB -0.06 0.21 0.07 -0.04 4.32 4.50 2r5wA1 THR 71 HG23 -0.06 0.07 0.11 -0.04 1.22 1.31 2r5wA1 VAL 72 H -0.08 0.09 -0.62 -0.55 8.24 7.09 2r5wA1 VAL 72 HA -0.10 0.27 0.96 -0.75 4.13 4.50 2r5wA1 VAL 72 HB -0.10 -0.03 0.01 -0.04 2.12 1.95 2r5wA1 VAL 72 HG13 -0.12 -0.02 -0.18 -0.04 0.97 0.61 2r5wA1 VAL 72 HG23 -0.09 0.02 -0.19 -0.04 0.95 0.64 2r5wA1 VAL 73 H -0.14 0.64 0.36 -0.55 8.24 8.55 2r5wA1 VAL 73 HA -0.13 0.12 0.88 -0.75 4.13 4.24 2r5wA1 VAL 73 HB -0.30 0.07 -0.14 -0.04 2.12 1.71 2r5wA1 VAL 73 HG13 -0.73 -0.01 -0.10 -0.04 0.97 0.09 2r5wA1 VAL 73 HG23 -0.28 0.01 0.03 -0.04 0.95 0.68 2r5wA1 ILE 74 H -0.05 0.21 0.16 -0.55 8.25 8.02 2r5wA1 ILE 74 HA 0.01 0.34 1.14 -0.75 4.18 4.91 2r5wA1 ILE 74 HB -0.04 -0.03 0.08 -0.04 1.89 1.86 2r5wA1 ILE 74 HG12 -0.11 0.00 -0.13 -0.04 1.49 1.21 2r5wA1 ILE 74 HG13 -0.10 -0.06 -0.53 -0.04 1.21 0.47 2r5wA1 ILE 74 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.79 2r5wA1 ILE 74 HD13 -0.20 -0.01 -0.08 -0.04 0.88 0.55 2r5wA1 GLU 75 H 0.11 0.82 0.41 -0.55 8.60 9.39 2r5wA1 GLU 75 HA 0.18 0.16 0.87 -0.75 4.29 4.74 2r5wA1 GLU 75 HB2 0.05 -0.03 -0.02 -0.04 2.09 2.04 2r5wA1 GLU 75 HB3 0.04 0.05 0.06 -0.04 1.99 2.10 2r5wA1 GLU 75 HG2 0.11 -0.10 -0.53 -0.04 2.34 1.77 2r5wA1 GLU 75 HG3 0.18 0.07 -0.11 -0.04 2.34 2.44 2r5wA1 PRO 76 HA -0.39 0.15 0.66 -0.51 4.44 4.34 2r5wA1 PRO 76 HB2 -0.62 -0.02 -0.10 -0.04 2.28 1.51 2r5wA1 PRO 76 HB3 -2.15 -0.05 0.05 -0.04 2.02 -0.18 2r5wA1 PRO 76 HG2 -0.05 0.03 0.04 -0.04 2.03 2.00 2r5wA1 PRO 76 HG3 -0.29 0.02 0.05 -0.04 2.03 1.76 2r5wA1 PRO 76 HD2 -0.06 0.14 0.22 -0.04 3.68 3.94 2r5wA1 PRO 76 HD3 -0.11 0.16 0.21 -0.04 3.65 3.87 2r5wA1 LEU 77 H -0.13 0.73 0.30 -0.55 8.37 8.72 2r5wA1 LEU 77 HA 0.01 0.14 0.57 -0.75 4.35 4.31 2r5wA1 LEU 77 HB2 0.15 -0.09 0.01 -0.04 1.64 1.68 2r5wA1 LEU 77 HB3 0.07 0.04 0.01 -0.04 1.64 1.72 2r5wA1 LEU 77 HG -0.05 0.04 -0.44 -0.04 1.64 1.14 2r5wA1 LEU 77 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.68 2r5wA1 LEU 77 HD23 -0.34 0.03 -0.12 -0.04 0.89 0.42 2r5wA1 ALA 78 H 0.16 0.14 0.04 -0.55 8.40 8.19 2r5wA1 ALA 78 HA -0.04 0.20 0.63 -0.75 4.34 4.38 2r5wA1 ALA 78 HB3 -0.09 0.02 0.04 -0.04 1.41 1.34 2r5wA1 ASP 79 H -0.27 0.25 0.16 -0.55 8.40 7.99 2r5wA1 ASP 79 HA -0.21 0.10 0.71 -0.75 4.63 4.48 2r5wA1 ASP 79 HB2 -0.57 0.06 0.11 -0.04 2.71 2.27 2r5wA1 ASP 79 HB3 -1.56 -0.11 0.01 -0.04 2.70 1.00 2r5wA1 TYR 80 H -0.13 0.22 -0.09 -0.55 8.29 7.73 2r5wA1 TYR 80 HA -0.11 0.16 0.48 -0.75 4.56 4.35 2r5wA1 TYR 80 HB2 0.20 -0.01 0.05 -0.04 3.06 3.25 2r5wA1 TYR 80 HB3 0.09 -0.03 0.11 -0.04 2.98 3.11 2r5wA1 TYR 80 HD2 0.23 -0.03 -0.13 -0.04 7.15 7.18 2r5wA1 TYR 80 HE2 0.09 0.01 -0.11 -0.04 6.85 6.80 2r5wA1 PHE 81 H -0.68 0.21 -0.06 -0.55 8.34 7.27 2r5wA1 PHE 81 HA -0.51 0.11 0.32 -0.75 4.62 3.79 2r5wA1 PHE 81 HB2 -1.26 0.01 -0.01 -0.04 3.15 1.85 2r5wA1 PHE 81 HB3 -1.11 0.02 0.07 -0.04 3.06 2.00 2r5wA1 PHE 81 HD2 -0.56 0.01 -0.02 -0.04 7.28 6.67 2r5wA1 PHE 81 HE2 -0.19 0.05 -0.06 -0.04 7.38 7.14 2r5wA1 PHE 81 HZ -0.09 0.10 -0.08 -0.04 7.32 7.21 2r5wA1 TYR 82 H 0.08 -0.01 -0.46 -0.55 8.29 7.35 2r5wA1 TYR 82 HA 0.11 0.28 0.95 -0.75 4.56 5.14 2r5wA1 TYR 82 HB2 0.18 0.02 -0.08 -0.04 3.06 3.13 2r5wA1 TYR 82 HB3 0.12 0.09 0.11 -0.04 2.98 3.26 2r5wA1 TYR 82 HD2 0.16 0.07 -0.05 -0.04 7.15 7.28 2r5wA1 TYR 82 HE2 0.23 -0.15 0.02 -0.04 6.85 6.91 2r5wA1 GLN 83 H 0.18 0.18 -0.33 -0.55 8.47 7.95 2r5wA1 GLN 83 HA 0.11 0.22 0.73 -0.75 4.36 4.68 2r5wA1 GLN 83 HB2 0.16 -0.03 0.17 -0.04 2.15 2.40 2r5wA1 GLN 83 HB3 0.06 -0.02 0.16 -0.04 2.02 2.18 2r5wA1 GLN 83 HG2 0.13 0.19 -0.09 -0.04 2.40 2.59 2r5wA1 GLN 83 HG3 0.23 -0.15 -0.41 -0.04 2.39 2.01 2r5wA1 GLN 83 HE21 0.06 0.05 -0.05 -0.04 6.97 6.99 2r5wA1 GLN 83 HE22 0.07 0.06 -0.02 -0.04 7.69 7.75 2r5wA1 GLU 84 H 0.11 0.27 -0.07 -0.55 8.60 8.36 2r5wA1 GLU 84 HA 0.24 0.09 0.30 -0.75 4.29 4.15 2r5wA1 GLU 84 HB2 0.27 0.03 0.07 -0.04 2.09 2.42 2r5wA1 GLU 84 HB3 0.08 0.06 0.07 -0.04 1.99 2.15 2r5wA1 GLU 84 HG2 0.09 -0.04 0.03 -0.04 2.34 2.38 2r5wA1 GLU 84 HG3 0.13 0.04 -0.18 -0.04 2.34 2.29 2r5wA1 GLN 85 H 0.08 0.08 -0.40 -0.55 8.47 7.69 2r5wA1 GLN 85 HA 0.07 0.15 0.38 -0.75 4.36 4.20 2r5wA1 GLN 85 HB2 0.03 0.02 0.05 -0.04 2.15 2.21 2r5wA1 GLN 85 HB3 0.01 0.00 0.00 -0.04 2.02 1.99 2r5wA1 GLN 85 HG2 -0.01 0.05 -0.02 -0.04 2.40 2.38 2r5wA1 GLN 85 HG3 -0.01 0.00 -0.09 -0.04 2.39 2.25 2r5wA1 GLN 85 HE21 -0.05 0.10 0.01 -0.04 6.97 6.99 2r5wA1 GLN 85 HE22 -0.01 -0.07 0.04 -0.04 7.69 7.61 2r5wA1 LYS 86 H -0.02 0.18 -0.10 -0.55 8.42 7.93 2r5wA1 LYS 86 HA -0.16 0.08 0.45 -0.75 4.32 3.94 2r5wA1 LYS 86 HB2 -0.36 0.17 0.17 -0.04 1.87 1.80 2r5wA1 LYS 86 HB3 -1.07 0.00 -0.07 -0.04 1.79 0.62 2r5wA1 LYS 86 HG2 -0.17 0.03 0.03 -0.04 1.46 1.31 2r5wA1 LYS 86 HG3 -0.10 -0.03 0.05 -0.04 1.46 1.34 2r5wA1 LYS 86 HD2 -0.13 -0.04 0.01 -0.04 1.69 1.49 2r5wA1 LYS 86 HD3 -0.19 0.02 -0.02 -0.04 1.68 1.45 2r5wA1 LYS 86 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.94 2r5wA1 LYS 86 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2r5wA1 TRP 87 H 0.21 0.26 -0.23 -0.55 7.97 7.66 2r5wA1 TRP 87 HA 0.18 0.03 0.32 -0.75 4.62 4.41 2r5wA1 TRP 87 HB2 0.25 -0.06 0.06 -0.04 3.23 3.43 2r5wA1 TRP 87 HB3 0.20 0.18 0.11 -0.04 3.23 3.69 2r5wA1 TRP 87 HD1 0.27 0.07 -0.02 -0.04 7.22 7.50 2r5wA1 TRP 87 HE1 0.12 -0.01 -0.05 -0.04 10.20 10.22 2r5wA1 TRP 87 HE3 0.42 0.09 -0.18 -0.04 7.59 7.87 2r5wA1 TRP 87 HZ2 0.20 -0.02 -0.10 -0.04 7.44 7.49 2r5wA1 TRP 87 HZ3 0.81 0.04 -0.11 -0.04 7.13 7.83 2r5wA1 TRP 87 HH2 0.53 0.01 -0.09 -0.04 7.19 7.59 2r5wA1 GLN 88 H 0.35 0.51 -0.18 -0.55 8.47 8.60 2r5wA1 GLN 88 HA 0.32 -0.01 0.39 -0.75 4.36 4.31 2r5wA1 GLN 88 HB2 0.11 0.08 0.21 -0.04 2.15 2.51 2r5wA1 GLN 88 HB3 0.10 0.03 0.01 -0.04 2.02 2.12 2r5wA1 GLN 88 HG2 -0.10 -0.01 -0.00 -0.04 2.40 2.25 2r5wA1 GLN 88 HG3 0.60 -0.03 0.05 -0.04 2.39 2.96 2r5wA1 GLN 88 HE21 -0.05 -0.02 -0.07 -0.04 6.97 6.79 2r5wA1 GLN 88 HE22 0.07 -0.06 -0.04 -0.04 7.69 7.62 2r5wA1 ASP 89 H 0.02 0.67 -0.02 -0.55 8.40 8.52 2r5wA1 ASP 89 HA 0.01 0.04 0.51 -0.75 4.63 4.43 2r5wA1 ASP 89 HB2 -0.06 0.04 0.15 -0.04 2.71 2.79 2r5wA1 ASP 89 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.60 2r5wA1 GLU 90 H -0.11 0.48 -0.28 -0.55 8.60 8.14 2r5wA1 GLU 90 HA -0.04 0.07 0.62 -0.75 4.29 4.18 2r5wA1 GLU 90 HB2 -0.12 0.04 0.06 -0.04 2.09 2.02 2r5wA1 GLU 90 HB3 -0.01 -0.01 0.07 -0.04 1.99 1.99 2r5wA1 GLU 90 HG2 -0.13 0.41 0.04 -0.04 2.34 2.62 2r5wA1 GLU 90 HG3 0.17 -0.12 -0.04 -0.04 2.34 2.31 2r5wA1 LEU 91 H -0.34 0.52 -0.00 -0.55 8.37 8.00 2r5wA1 LEU 91 HA -0.23 0.04 0.50 -0.75 4.35 3.91 2r5wA1 LEU 91 HB2 -0.84 -0.03 0.07 -0.04 1.64 0.79 2r5wA1 LEU 91 HB3 -0.35 0.10 0.15 -0.04 1.64 1.50 2r5wA1 LEU 91 HG -0.15 0.03 -0.28 -0.04 1.64 1.20 2r5wA1 LEU 91 HD13 -0.21 -0.01 -0.07 -0.04 0.93 0.60 2r5wA1 LEU 91 HD23 -0.67 -0.01 -0.09 -0.04 0.89 0.08 2r5wA1 ARG 92 H 0.03 0.64 -0.09 -0.55 8.46 8.49 2r5wA1 ARG 92 HA 0.35 -0.01 0.31 -0.75 4.34 4.24 2r5wA1 ARG 92 HB2 0.06 0.05 0.10 -0.04 1.90 2.07 2r5wA1 ARG 92 HB3 0.12 -0.02 -0.00 -0.04 1.80 1.86 2r5wA1 ARG 92 HG2 0.02 -0.04 -0.00 -0.04 1.67 1.61 2r5wA1 ARG 92 HG3 0.22 0.16 0.08 -0.04 1.67 2.09 2r5wA1 ARG 92 HD2 0.06 -0.04 -0.15 -0.04 3.22 3.05 2r5wA1 ARG 92 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2r5wA1 LYS 93 H 0.02 0.55 -0.24 -0.55 8.42 8.19 2r5wA1 LYS 93 HA 0.06 -0.01 0.49 -0.75 4.32 4.10 2r5wA1 LYS 93 HB2 -0.01 0.06 0.30 -0.04 1.87 2.18 2r5wA1 LYS 93 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.70 2r5wA1 LYS 93 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2r5wA1 LYS 93 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 2r5wA1 LYS 93 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.60 2r5wA1 LYS 93 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 2r5wA1 LYS 93 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2r5wA1 LYS 93 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 2r5wA1 ASN 94 H -0.00 0.66 -0.13 -0.55 8.53 8.51 2r5wA1 ASN 94 HA 0.04 -0.03 0.33 -0.75 4.76 4.35 2r5wA1 ASN 94 HB2 -0.04 0.17 0.17 -0.04 2.88 3.13 2r5wA1 ASN 94 HB3 0.02 -0.07 -0.10 -0.04 2.79 2.60 2r5wA1 ASN 94 HD21 -0.05 0.34 -0.21 -0.04 7.03 7.07 2r5wA1 ASN 94 HD22 -0.06 -0.10 -0.17 -0.04 7.74 7.38 2r5wA1 VAL 95 H 0.04 0.54 -0.17 -0.55 8.24 8.10 2r5wA1 VAL 95 HA -0.03 0.02 0.36 -0.75 4.13 3.73 2r5wA1 VAL 95 HB 0.08 0.04 0.05 -0.04 2.12 2.25 2r5wA1 VAL 95 HG13 -0.48 0.00 -0.19 -0.04 0.97 0.26 2r5wA1 VAL 95 HG23 -0.40 0.02 -0.11 -0.04 0.95 0.41 2r5wA1 TYR 96 H 0.23 0.73 -0.01 -0.55 8.29 8.68 2r5wA1 TYR 96 HA 0.03 0.13 0.30 -0.75 4.56 4.26 2r5wA1 TYR 96 HB2 0.08 0.06 0.12 -0.04 3.06 3.27 2r5wA1 TYR 96 HB3 0.02 0.05 0.07 -0.04 2.98 3.07 2r5wA1 TYR 96 HD2 0.04 0.02 -0.07 -0.04 7.15 7.10 2r5wA1 TYR 96 HE2 0.02 -0.03 0.00 -0.04 6.85 6.80 2r5wA1 LYS 97 H 0.03 0.46 -0.47 -0.55 8.42 7.89 2r5wA1 LYS 97 HA -0.13 -0.03 0.38 -0.75 4.32 3.79 2r5wA1 LYS 97 HB2 -0.09 0.05 0.07 -0.04 1.87 1.87 2r5wA1 LYS 97 HB3 -0.33 0.22 0.05 -0.04 1.79 1.69 2r5wA1 LYS 97 HG2 -0.53 -0.01 -0.10 -0.04 1.46 0.78 2r5wA1 LYS 97 HG3 -0.16 -0.07 0.03 -0.04 1.46 1.21 2r5wA1 LYS 97 HD2 -0.07 -0.05 -0.02 -0.04 1.69 1.50 2r5wA1 LYS 97 HD3 -0.17 0.07 -0.03 -0.04 1.68 1.51 2r5wA1 LYS 97 HE2 -0.19 0.01 -0.05 -0.04 2.99 2.73 2r5wA1 LYS 97 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.82 2r5wA1 HIS 98 H -0.07 0.49 -0.31 -0.55 8.41 7.99 2r5wA1 HIS 98 HA -0.07 0.13 0.75 -0.75 4.63 4.68 2r5wA1 HIS 98 HB2 -0.08 0.07 -0.00 -0.04 3.26 3.20 2r5wA1 HIS 98 HB3 -0.07 -0.04 0.06 -0.04 3.20 3.11 2r5wA1 HIS 98 HD2 -0.04 0.26 -0.03 -0.04 6.97 7.12 2r5wA1 HIS 98 HE1 -0.01 -0.04 -0.06 -0.04 7.75 7.59 2r5wA1 ALA 99 H -0.14 0.34 -0.37 -0.55 8.40 7.68 2r5wA1 ALA 99 HA -0.07 0.01 0.69 -0.75 4.34 4.22 2r5wA1 ALA 99 HB3 -0.08 0.02 -0.16 -0.04 1.41 1.15 2r5wA1 LYS 100 H -0.15 0.15 -0.01 -0.55 8.42 7.86 2r5wA1 LYS 100 HA -0.17 0.13 0.67 -0.75 4.32 4.19 2r5wA1 LYS 100 HB2 -0.39 -0.06 0.20 -0.04 1.87 1.59 2r5wA1 LYS 100 HB3 -1.26 0.13 0.00 -0.04 1.79 0.62 2r5wA1 LYS 100 HG2 -0.43 0.27 -0.12 -0.04 1.46 1.14 2r5wA1 LYS 100 HG3 -0.22 -0.05 -0.10 -0.04 1.46 1.05 2r5wA1 LYS 100 HD2 -0.14 -0.02 -0.04 -0.04 1.69 1.44 2r5wA1 LYS 100 HD3 -0.17 -0.07 0.02 -0.04 1.68 1.42 2r5wA1 LYS 100 HE2 -0.05 -0.08 -0.02 -0.04 2.99 2.80 2r5wA1 LYS 100 HE3 -0.39 -0.02 -0.03 -0.04 2.99 2.51 2r5wA1 ASN 101 H -0.05 0.08 -0.07 -0.55 8.53 7.94 2r5wA1 ASN 101 HA -0.02 0.16 0.77 -0.75 4.76 4.92 2r5wA1 ASN 101 HB2 -0.03 0.01 0.10 -0.04 2.88 2.91 2r5wA1 ASN 101 HB3 -0.02 0.03 0.08 -0.04 2.79 2.85 2r5wA1 ASN 101 HD21 -0.07 0.07 -0.15 -0.04 7.03 6.85 2r5wA1 ASN 101 HD22 -0.07 -0.06 -0.13 -0.04 7.74 7.44 2r5wA1 ASN 102 H 0.01 0.14 -0.05 -0.55 8.53 8.09 2r5wA1 ASN 102 HA 0.03 -0.07 0.07 -0.75 4.76 4.03 2r5wA1 ASN 102 HB2 0.03 -0.03 0.11 -0.04 2.88 2.96 2r5wA1 ASN 102 HB3 0.03 0.02 0.11 -0.04 2.79 2.91 2r5wA1 ASN 102 HD21 0.11 0.03 -0.02 -0.04 7.03 7.11 2r5wA1 ASN 102 HD22 0.07 -0.08 -0.03 -0.04 7.74 7.66 2r5wA1 ASN 103 H 0.01 -0.01 -0.24 -0.55 8.53 7.74 2r5wA1 ASN 103 HA 0.01 0.14 0.68 -0.75 4.76 4.84 2r5wA1 ASN 103 HB2 -0.02 0.05 -0.16 -0.04 2.88 2.71 2r5wA1 ASN 103 HB3 -0.01 0.05 0.07 -0.04 2.79 2.86 2r5wA1 ASN 103 HD21 -0.04 -0.13 0.01 -0.04 7.03 6.84 2r5wA1 ASN 103 HD22 -0.03 0.12 0.01 -0.04 7.74 7.80 2r5wA1 SER 104 H 0.04 0.12 0.22 -0.55 8.46 8.29 2r5wA1 SER 104 HA 0.12 0.16 0.79 -0.75 4.49 4.81 2r5wA1 SER 104 HB2 0.21 0.05 0.05 -0.04 3.95 4.22 2r5wA1 SER 104 HB3 0.03 0.09 0.14 -0.04 3.93 4.15 2r5wA1 ILE 105 H 0.15 0.24 0.17 -0.55 8.25 8.26 2r5wA1 ILE 105 HA -0.13 0.35 1.06 -0.75 4.18 4.71 2r5wA1 ILE 105 HB -0.29 0.00 0.03 -0.04 1.89 1.60 2r5wA1 ILE 105 HG12 -0.22 0.03 -0.23 -0.04 1.49 1.02 2r5wA1 ILE 105 HG13 -0.04 -0.02 -0.55 -0.04 1.21 0.56 2r5wA1 ILE 105 HG23 -1.01 -0.02 -0.27 -0.04 0.93 -0.40 2r5wA1 ILE 105 HD13 -0.08 0.00 -0.13 -0.04 0.88 0.63 2r5wA1 ALA 106 H -0.37 0.74 0.36 -0.55 8.40 8.59 2r5wA1 ALA 106 HA -0.13 0.21 0.96 -0.75 4.34 4.63 2r5wA1 ALA 106 HB3 -0.92 0.00 -0.07 -0.04 1.41 0.38 2r5wA1 ILE 107 H 0.09 0.80 0.28 -0.55 8.25 8.87 2r5wA1 ILE 107 HA -0.06 0.08 0.97 -0.75 4.18 4.42 2r5wA1 ILE 107 HB 0.39 -0.03 0.12 -0.04 1.89 2.33 2r5wA1 ILE 107 HG12 0.21 -0.04 -0.07 -0.04 1.49 1.56 2r5wA1 ILE 107 HG13 0.51 0.16 -0.03 -0.04 1.21 1.81 2r5wA1 ILE 107 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.75 2r5wA1 ILE 107 HD13 0.32 -0.02 -0.07 -0.04 0.88 1.06 2r5wA1 VAL 108 H 0.01 0.55 0.25 -0.55 8.24 8.51 2r5wA1 VAL 108 HA -0.17 0.21 0.91 -0.75 4.13 4.32 2r5wA1 VAL 108 HB -0.07 0.03 -0.04 -0.04 2.12 2.00 2r5wA1 VAL 108 HG13 0.15 -0.02 -0.04 -0.04 0.97 1.03 2r5wA1 VAL 108 HG23 0.05 -0.00 -0.19 -0.04 0.95 0.76 2r5wA1 GLY 109 H -0.34 0.78 0.25 -0.55 8.43 8.57 2r5wA1 GLY 109 HA2 0.29 0.03 0.69 -0.51 4.01 4.51 2r5wA1 GLY 109 HA3 0.39 0.01 0.29 -0.51 4.01 4.19 2r5wA1 HIS 110 H 0.28 0.19 0.26 -0.55 8.41 8.60 2r5wA1 HIS 110 HA 0.17 0.33 0.83 -0.75 4.63 5.20 2r5wA1 HIS 110 HB2 0.24 -0.02 0.14 -0.04 3.26 3.58 2r5wA1 HIS 110 HB3 0.38 0.05 0.04 -0.04 3.20 3.64 2r5wA1 HIS 110 HD2 0.21 -0.05 -0.09 -0.04 6.97 7.00 2r5wA1 HIS 110 HE1 -0.58 0.28 0.08 -0.04 7.75 7.49 2r5wA1 ILE 111 H -0.15 0.07 0.06 -0.55 8.25 7.68 2r5wA1 ILE 111 HA -0.03 0.18 0.90 -0.75 4.18 4.48 2r5wA1 ILE 111 HB -0.06 -0.01 0.07 -0.04 1.89 1.85 2r5wA1 ILE 111 HG12 -0.16 0.02 0.04 -0.04 1.49 1.34 2r5wA1 ILE 111 HG13 -0.90 -0.05 -0.07 -0.04 1.21 0.16 2r5wA1 ILE 111 HG23 -0.04 -0.05 0.06 -0.04 0.93 0.86 2r5wA1 ILE 111 HD13 -0.16 0.01 0.05 -0.04 0.88 0.74 2r5wA1 LYS 112 H 0.01 0.12 0.17 -0.55 8.42 8.17 2r5wA1 LYS 112 HA 0.07 0.23 0.38 -0.75 4.32 4.25 2r5wA1 LYS 112 HB2 0.04 0.08 0.06 -0.04 1.87 2.00 2r5wA1 LYS 112 HB3 0.02 -0.04 0.11 -0.04 1.79 1.84 2r5wA1 LYS 112 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 2r5wA1 LYS 112 HG3 0.02 -0.00 -0.12 -0.04 1.46 1.32 2r5wA1 LYS 112 HD2 0.07 -0.00 0.02 -0.04 1.69 1.74 2r5wA1 LYS 112 HD3 0.05 0.05 -0.03 -0.04 1.68 1.71 2r5wA1 LYS 112 HE2 0.04 0.05 -0.01 -0.04 2.99 3.02 2r5wA1 LYS 112 HE3 0.03 -0.04 0.01 -0.04 2.99 2.94 2r5wA1 ASP 113 H -0.02 0.06 0.10 -0.55 8.40 7.99 2r5wA1 ASP 113 HA -0.04 0.19 0.51 -0.75 4.63 4.53 2r5wA1 ASP 113 HB2 -0.07 -0.01 0.03 -0.04 2.71 2.62 2r5wA1 ASP 113 HB3 -0.07 0.08 0.09 -0.04 2.70 2.76 2r5wA1 SER 114 H -0.07 0.01 -0.38 -0.55 8.46 7.48 2r5wA1 SER 114 HA -0.25 0.14 0.54 -0.75 4.49 4.17 2r5wA1 SER 114 HB2 -0.08 -0.03 -0.05 -0.04 3.95 3.75 2r5wA1 SER 114 HB3 -0.65 0.06 -0.03 -0.04 3.93 3.27 2r5wA1 SER 115 H -0.04 0.24 -0.53 -0.55 8.46 7.59 2r5wA1 SER 115 HA -0.04 0.04 0.20 -0.75 4.49 3.94 2r5wA1 SER 115 HB2 -0.15 0.01 0.01 -0.04 3.95 3.77 2r5wA1 SER 115 HB3 0.17 0.13 0.11 -0.04 3.93 4.29 2r5wA1 SER 116 H -0.09 0.19 -0.19 -0.55 8.46 7.81 2r5wA1 SER 116 HA -0.11 0.10 0.39 -0.75 4.49 4.12 2r5wA1 SER 116 HB2 -0.05 0.02 0.08 -0.04 3.95 3.96 2r5wA1 SER 116 HB3 -0.04 0.04 -0.05 -0.04 3.93 3.84 2r5wA1 TYR 117 H -0.03 0.14 -0.22 -0.55 8.29 7.63 2r5wA1 TYR 117 HA -0.11 0.04 0.39 -0.75 4.56 4.13 2r5wA1 TYR 117 HB2 -0.20 -0.01 0.10 -0.04 3.06 2.92 2r5wA1 TYR 117 HB3 -0.41 0.13 0.13 -0.04 2.98 2.79 2r5wA1 TYR 117 HD2 -0.18 0.01 -0.04 -0.04 7.15 6.90 2r5wA1 TYR 117 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.71 2r5wA1 TYR 118 H -0.16 0.50 -0.19 -0.55 8.29 7.89 2r5wA1 TYR 118 HA 0.18 -0.01 0.36 -0.75 4.56 4.34 2r5wA1 TYR 118 HB2 0.04 0.11 0.04 -0.04 3.06 3.21 2r5wA1 TYR 118 HB3 0.36 0.02 -0.06 -0.04 2.98 3.27 2r5wA1 TYR 118 HD2 0.46 -0.00 -0.14 -0.04 7.15 7.43 2r5wA1 TYR 118 HE2 0.48 -0.06 -0.08 -0.04 6.85 7.16 2r5wA1 ILE 119 H -0.10 0.50 -0.10 -0.55 8.25 8.00 2r5wA1 ILE 119 HA 0.04 0.09 0.41 -0.75 4.18 3.96 2r5wA1 ILE 119 HB -0.12 0.02 0.16 -0.04 1.89 1.91 2r5wA1 ILE 119 HG12 -0.03 0.00 0.02 -0.04 1.49 1.45 2r5wA1 ILE 119 HG13 -0.50 -0.01 0.01 -0.04 1.21 0.67 2r5wA1 ILE 119 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2r5wA1 ILE 119 HD13 -0.23 -0.04 -0.11 -0.04 0.88 0.47 2r5wA1 ARG 120 H -0.11 0.53 -0.17 -0.55 8.46 8.16 2r5wA1 ARG 120 HA -0.09 0.08 0.51 -0.75 4.34 4.08 2r5wA1 ARG 120 HB2 -0.15 0.02 0.09 -0.04 1.90 1.82 2r5wA1 ARG 120 HB3 -0.10 -0.06 0.03 -0.04 1.80 1.62 2r5wA1 ARG 120 HG2 -0.05 -0.03 -0.02 -0.04 1.67 1.53 2r5wA1 ARG 120 HG3 -0.06 0.13 0.01 -0.04 1.67 1.71 2r5wA1 ARG 120 HD2 -0.02 -0.06 -0.17 -0.04 3.22 2.93 2r5wA1 ARG 120 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.08 2r5wA1 SER 121 H -0.32 0.47 -0.08 -0.55 8.46 7.98 2r5wA1 SER 121 HA -0.49 0.02 0.39 -0.75 4.49 3.66 2r5wA1 SER 121 HB2 -0.84 0.01 0.08 -0.04 3.95 3.16 2r5wA1 SER 121 HB3 -1.26 -0.10 0.02 -0.04 3.93 2.55 2r5wA1 PHE 122 H -0.15 0.55 -0.18 -0.55 8.34 8.01 2r5wA1 PHE 122 HA -0.41 0.14 0.93 -0.75 4.62 4.53 2r5wA1 PHE 122 HB2 -0.04 0.08 0.13 -0.04 3.15 3.27 2r5wA1 PHE 122 HB3 -1.13 -0.06 0.07 -0.04 3.06 1.90 2r5wA1 PHE 122 HD2 -0.30 0.05 -0.02 -0.04 7.28 6.96 2r5wA1 PHE 122 HE2 0.21 -0.01 -0.05 -0.04 7.38 7.50 2r5wA1 PHE 122 HZ 0.14 -0.08 -0.03 -0.04 7.32 7.31 2r5wA1 PRO 123 HA 0.03 0.20 0.52 -0.51 4.44 4.68 2r5wA1 PRO 123 HB2 -0.03 -0.03 -0.02 -0.04 2.28 2.17 2r5wA1 PRO 123 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 2r5wA1 PRO 123 HG2 -0.10 -0.05 0.01 -0.04 2.03 1.84 2r5wA1 PRO 123 HG3 -0.09 0.05 0.02 -0.04 2.03 1.96 2r5wA1 PRO 123 HD2 -0.22 0.15 -0.05 -0.04 3.68 3.52 2r5wA1 PRO 123 HD3 -0.17 0.29 -0.44 -0.04 3.65 3.29 2r5wA1 GLU 124 H -0.21 0.08 -0.22 -0.55 8.60 7.71 2r5wA1 GLU 124 HA 0.02 0.04 0.52 -0.75 4.29 4.12 2r5wA1 GLU 124 HB2 -0.58 -0.01 -0.04 -0.04 2.09 1.42 2r5wA1 GLU 124 HB3 0.03 0.00 0.05 -0.04 1.99 2.02 2r5wA1 GLU 124 HG2 -0.07 -0.01 0.01 -0.04 2.34 2.24 2r5wA1 GLU 124 HG3 -0.05 0.00 0.02 -0.04 2.34 2.27 2r5wA1 TRP 125 H 0.04 0.40 -0.44 -0.55 7.97 7.43 2r5wA1 TRP 125 HA 0.08 0.22 1.01 -0.75 4.62 5.17 2r5wA1 TRP 125 HB2 0.09 0.05 -0.02 -0.04 3.23 3.32 2r5wA1 TRP 125 HB3 0.02 -0.01 -0.10 -0.04 3.23 3.10 2r5wA1 TRP 125 HD1 0.06 0.23 -0.44 -0.04 7.22 7.03 2r5wA1 TRP 125 HE1 0.06 0.02 -0.13 -0.04 10.20 10.11 2r5wA1 TRP 125 HE3 -0.13 0.02 -0.10 -0.04 7.59 7.34 2r5wA1 TRP 125 HZ2 -0.02 0.01 -0.07 -0.04 7.44 7.32 2r5wA1 TRP 125 HZ3 -0.91 -0.06 -0.13 -0.04 7.13 5.99 2r5wA1 TRP 125 HH2 -0.36 -0.05 -0.24 -0.04 7.19 6.50 2r5wA1 ASP 126 H 0.24 0.41 0.37 -0.55 8.40 8.87 2r5wA1 ASP 126 HA 0.21 0.13 0.74 -0.75 4.63 4.95 2r5wA1 ASP 126 HB2 0.06 -0.00 0.13 -0.04 2.71 2.86 2r5wA1 ASP 126 HB3 0.16 -0.02 0.03 -0.04 2.70 2.84 2r5wA1 TYR 127 H 0.23 0.19 0.18 -0.55 8.29 8.34 2r5wA1 TYR 127 HA 0.10 0.34 1.12 -0.75 4.56 5.36 2r5wA1 TYR 127 HB2 0.16 0.08 -0.09 -0.04 3.06 3.18 2r5wA1 TYR 127 HB3 0.12 -0.04 0.12 -0.04 2.98 3.14 2r5wA1 TYR 127 HD2 0.16 0.00 -0.14 -0.04 7.15 7.13 2r5wA1 TYR 127 HE2 0.22 -0.07 -0.12 -0.04 6.85 6.84 2r5wA1 ILE 128 H -0.41 0.87 0.31 -0.55 8.25 8.48 2r5wA1 ILE 128 HA -0.10 0.14 0.95 -0.75 4.18 4.40 2r5wA1 ILE 128 HB -0.17 -0.04 0.06 -0.04 1.89 1.70 2r5wA1 ILE 128 HG12 0.02 0.04 -0.10 -0.04 1.49 1.41 2r5wA1 ILE 128 HG13 -0.11 -0.08 -0.37 -0.04 1.21 0.60 2r5wA1 ILE 128 HG23 -0.05 0.00 -0.18 -0.04 0.93 0.66 2r5wA1 ILE 128 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.67 2r5wA1 GLY 129 H -0.05 0.20 0.14 -0.55 8.43 8.17 2r5wA1 GLY 129 HA2 -0.08 0.12 0.69 -0.51 4.01 4.23 2r5wA1 GLY 129 HA3 0.11 0.00 0.30 -0.51 4.01 3.91 2r5wA1 VAL 130 H 0.08 0.61 0.17 -0.55 8.24 8.54 2r5wA1 VAL 130 HA 0.04 0.19 0.88 -0.75 4.13 4.49 2r5wA1 VAL 130 HB 0.08 -0.04 -0.09 -0.04 2.12 2.03 2r5wA1 VAL 130 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.71 2r5wA1 VAL 130 HG23 0.16 -0.02 -0.17 -0.04 0.95 0.88 2r5wA1 ASP 131 H 0.04 0.20 -0.03 -0.55 8.40 8.06 2r5wA1 ASP 131 HA 0.06 0.03 0.78 -0.75 4.63 4.75 2r5wA1 ASP 131 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 2r5wA1 ASP 131 HB3 0.03 -0.04 0.07 -0.04 2.70 2.72 2r5wA1 ASN 132 H 0.07 0.11 0.12 -0.55 8.53 8.28 2r5wA1 ASN 132 HA 0.11 0.03 0.20 -0.75 4.76 4.35 2r5wA1 ASN 132 HB2 0.04 0.06 -0.03 -0.04 2.88 2.91 2r5wA1 ASN 132 HB3 0.12 -0.12 0.13 -0.04 2.79 2.88 2r5wA1 ASN 132 HD21 0.22 0.30 0.19 -0.04 7.03 7.70 2r5wA1 ASN 132 HD22 0.11 -0.09 0.08 -0.04 7.74 7.80 2r5wA1 TYR 133 H 0.21 0.01 0.11 -0.55 8.29 8.07 2r5wA1 TYR 133 HA -0.06 0.14 0.46 -0.75 4.56 4.35 2r5wA1 TYR 133 HB2 -0.12 -0.03 0.21 -0.04 3.06 3.08 2r5wA1 TYR 133 HB3 -0.17 -0.13 0.20 -0.04 2.98 2.84 2r5wA1 TYR 133 HD2 -0.04 -0.03 0.02 -0.04 7.15 7.05 2r5wA1 TYR 133 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.75 2r5wA1 LYS 134 H -0.16 0.04 0.09 -0.55 8.42 7.83 2r5wA1 LYS 134 HA -0.14 0.21 0.68 -0.75 4.32 4.31 2r5wA1 LYS 134 HB2 -0.31 -0.02 0.04 -0.04 1.87 1.54 2r5wA1 LYS 134 HB3 -0.17 0.07 0.07 -0.04 1.79 1.71 2r5wA1 LYS 134 HG2 -1.00 -0.09 -0.03 -0.04 1.46 0.29 2r5wA1 LYS 134 HG3 -0.60 0.03 -0.08 -0.04 1.46 0.77 2r5wA1 LYS 134 HD2 -0.14 0.06 0.00 -0.04 1.69 1.57 2r5wA1 LYS 134 HD3 -0.15 -0.07 0.06 -0.04 1.68 1.48 2r5wA1 LYS 134 HE2 -0.16 -0.03 -0.00 -0.04 2.99 2.75 2r5wA1 LYS 134 HE3 -0.08 0.02 -0.02 -0.04 2.99 2.86 2r5wA1 ASN 135 H -0.18 0.17 0.07 -0.55 8.53 8.05 2r5wA1 ASN 135 HA -0.12 0.15 0.68 -0.75 4.76 4.72 2r5wA1 ASN 135 HB2 -0.05 0.01 0.19 -0.04 2.88 2.99 2r5wA1 ASN 135 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.72 2r5wA1 ASN 135 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 2r5wA1 ASN 135 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70 2r5wA1 PHE 136 H -0.24 0.33 0.03 -0.55 8.34 7.90 2r5wA1 PHE 136 HA -0.41 0.13 0.72 -0.75 4.62 4.30 2r5wA1 PHE 136 HB2 -0.64 -0.00 0.18 -0.04 3.15 2.65 2r5wA1 PHE 136 HB3 -0.86 0.01 0.03 -0.04 3.06 2.20 2r5wA1 PHE 136 HD2 -0.85 -0.03 0.01 -0.04 7.28 6.37 2r5wA1 PHE 136 HE2 -0.31 0.02 -0.12 -0.04 7.38 6.93 2r5wA1 PHE 136 HZ -0.22 0.13 -0.03 -0.04 7.32 7.16 2r5wA1 ASN 137 H 0.33 0.32 0.03 -0.55 8.53 8.66 2r5wA1 ASN 137 HA 0.20 0.06 0.52 -0.75 4.76 4.79 2r5wA1 ASN 137 HB2 0.16 0.15 0.07 -0.04 2.88 3.21 2r5wA1 ASN 137 HB3 0.22 -0.05 0.15 -0.04 2.79 3.07 2r5wA1 ASN 137 HD21 0.08 0.05 0.04 -0.04 7.03 7.16 2r5wA1 ASN 137 HD22 0.10 0.04 0.00 -0.04 7.74 7.84 2r5wA1 ALA 138 H 0.20 0.17 0.23 -0.55 8.40 8.45 2r5wA1 ALA 138 HA 0.19 0.14 0.37 -0.75 4.34 4.28 2r5wA1 ALA 138 HB3 0.15 0.05 0.11 -0.04 1.41 1.69 2r5wA1 THR 139 H 0.13 0.04 0.02 -0.55 8.28 7.92 2r5wA1 THR 139 HA 0.11 0.18 0.52 -0.75 4.39 4.45 2r5wA1 THR 139 HB 0.09 -0.08 0.09 -0.04 4.32 4.38 2r5wA1 THR 139 HG23 0.08 0.03 -0.11 -0.04 1.22 1.18 2r5wA1 GLU 140 H 0.13 0.03 -0.20 -0.55 8.60 8.01 2r5wA1 GLU 140 HA 0.07 0.10 0.36 -0.75 4.29 4.07 2r5wA1 GLU 140 HB2 0.17 -0.00 0.10 -0.04 2.09 2.32 2r5wA1 GLU 140 HB3 0.11 0.05 -0.00 -0.04 1.99 2.10 2r5wA1 GLU 140 HG2 0.07 0.06 0.03 -0.04 2.34 2.47 2r5wA1 GLU 140 HG3 0.09 -0.07 0.04 -0.04 2.34 2.36 2r5wA1 PHE 141 H 0.15 0.42 -0.23 -0.55 8.34 8.13 2r5wA1 PHE 141 HA -0.28 -0.01 0.43 -0.75 4.62 4.00 2r5wA1 PHE 141 HB2 -0.87 -0.01 0.10 -0.04 3.15 2.33 2r5wA1 PHE 141 HB3 -0.21 0.19 0.16 -0.04 3.06 3.16 2r5wA1 PHE 141 HD2 -0.90 0.04 -0.10 -0.04 7.28 6.27 2r5wA1 PHE 141 HE2 -0.36 0.09 0.01 -0.04 7.38 7.08 2r5wA1 PHE 141 HZ -0.30 0.00 -0.03 -0.04 7.32 6.95 2r5wA1 ARG 142 H 0.12 0.42 -0.18 -0.55 8.46 8.27 2r5wA1 ARG 142 HA -0.06 0.02 0.44 -0.75 4.34 3.98 2r5wA1 ARG 142 HB2 0.09 0.05 0.28 -0.04 1.90 2.27 2r5wA1 ARG 142 HB3 -0.03 -0.00 0.02 -0.04 1.80 1.75 2r5wA1 ARG 142 HG2 0.04 -0.09 0.04 -0.04 1.67 1.62 2r5wA1 ARG 142 HG3 0.15 0.09 0.13 -0.04 1.67 2.00 2r5wA1 ARG 142 HD2 0.17 0.00 0.14 -0.04 3.22 3.49 2r5wA1 ARG 142 HD3 0.12 -0.02 0.03 -0.04 3.22 3.31 2r5wA1 GLN 143 H 0.02 0.51 -0.08 -0.55 8.47 8.37 2r5wA1 GLN 143 HA 0.13 0.04 0.43 -0.75 4.36 4.22 2r5wA1 GLN 143 HB2 0.04 0.03 0.14 -0.04 2.15 2.32 2r5wA1 GLN 143 HB3 0.06 -0.00 -0.01 -0.04 2.02 2.03 2r5wA1 GLN 143 HG2 0.10 0.14 0.03 -0.04 2.40 2.63 2r5wA1 GLN 143 HG3 0.08 -0.05 -0.03 -0.04 2.39 2.35 2r5wA1 GLN 143 HE21 0.21 -0.01 -0.04 -0.04 6.97 7.09 2r5wA1 GLN 143 HE22 0.19 -0.01 -0.05 -0.04 7.69 7.78 2r5wA1 LYS 144 H -0.07 0.50 -0.10 -0.55 8.42 8.20 2r5wA1 LYS 144 HA -0.03 0.04 0.48 -0.75 4.32 4.07 2r5wA1 LYS 144 HB2 -0.18 0.08 0.19 -0.04 1.87 1.92 2r5wA1 LYS 144 HB3 -0.14 0.03 -0.05 -0.04 1.79 1.60 2r5wA1 LYS 144 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 2r5wA1 LYS 144 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 2r5wA1 LYS 144 HD2 -0.06 -0.03 -0.08 -0.04 1.69 1.49 2r5wA1 LYS 144 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 2r5wA1 LYS 144 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.96 2r5wA1 LYS 144 HE3 -0.01 0.05 -0.11 -0.04 2.99 2.88 2r5wA1 PHE 145 H -0.18 0.53 -0.08 -0.55 8.34 8.05 2r5wA1 PHE 145 HA -0.17 0.08 0.37 -0.75 4.62 4.15 2r5wA1 PHE 145 HB2 -0.56 0.06 0.19 -0.04 3.15 2.80 2r5wA1 PHE 145 HB3 -0.45 0.13 0.20 -0.04 3.06 2.91 2r5wA1 PHE 145 HD2 -0.15 0.03 -0.14 -0.04 7.28 6.98 2r5wA1 PHE 145 HE2 0.34 -0.01 -0.13 -0.04 7.38 7.54 2r5wA1 PHE 145 HZ 0.45 0.01 -0.05 -0.04 7.32 7.69 2r5wA1 TYR 146 H -0.18 0.52 -0.18 -0.55 8.29 7.90 2r5wA1 TYR 146 HA -0.22 0.06 0.60 -0.75 4.56 4.24 2r5wA1 TYR 146 HB2 -0.03 0.07 0.08 -0.04 3.06 3.14 2r5wA1 TYR 146 HB3 -0.12 -0.07 0.14 -0.04 2.98 2.88 2r5wA1 TYR 146 HD2 -0.12 -0.02 -0.07 -0.04 7.15 6.90 2r5wA1 TYR 146 HE2 0.13 -0.01 -0.05 -0.04 6.85 6.89 2r5wA1 ASN 147 H 0.02 0.36 -0.60 -0.55 8.53 7.76 2r5wA1 ASN 147 HA 0.04 0.12 0.84 -0.75 4.76 5.00 2r5wA1 ASN 147 HB2 0.01 0.11 0.22 -0.04 2.88 3.19 2r5wA1 ASN 147 HB3 0.02 -0.09 0.23 -0.04 2.79 2.90 2r5wA1 ASN 147 HD21 0.02 -0.04 0.02 -0.04 7.03 6.98 2r5wA1 ASN 147 HD22 0.02 -0.02 0.08 -0.04 7.74 7.78 2r5wA1 GLY 148 H 0.04 0.34 -0.34 -0.55 8.43 7.92 2r5wA1 GLY 148 HA2 0.00 0.02 0.25 -0.51 4.01 3.77 2r5wA1 GLY 148 HA3 0.02 0.06 0.41 -0.51 4.01 3.98 2r5wA1 ILE 149 H -0.02 0.51 -0.18 -0.55 8.25 8.01 2r5wA1 ILE 149 HA 0.01 0.18 0.96 -0.75 4.18 4.58 2r5wA1 ILE 149 HB -0.04 -0.03 -0.12 -0.04 1.89 1.66 2r5wA1 ILE 149 HG12 0.01 -0.03 -0.11 -0.04 1.49 1.31 2r5wA1 ILE 149 HG13 0.00 0.07 -0.50 -0.04 1.21 0.74 2r5wA1 ILE 149 HG23 -0.03 -0.04 -0.29 -0.04 0.93 0.53 2r5wA1 ILE 149 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 2r5wA1 ILE 150 H 0.02 0.22 0.07 -0.55 8.25 8.02 2r5wA1 ILE 150 HA -0.26 0.13 0.77 -0.75 4.18 4.07 2r5wA1 ILE 150 HB -0.07 0.01 0.07 -0.04 1.89 1.85 2r5wA1 ILE 150 HG12 0.10 -0.00 -0.08 -0.04 1.49 1.48 2r5wA1 ILE 150 HG13 0.20 0.04 -0.15 -0.04 1.21 1.26 2r5wA1 ILE 150 HG23 -0.33 -0.02 -0.22 -0.04 0.93 0.32 2r5wA1 ILE 150 HD13 0.11 0.01 -0.13 -0.04 0.88 0.84 2r5wA1 SER 151 H -0.59 0.20 0.04 -0.55 8.46 7.56 2r5wA1 SER 151 HA 0.02 0.13 0.75 -0.75 4.49 4.64 2r5wA1 SER 151 HB2 0.10 -0.03 0.16 -0.04 3.95 4.14 2r5wA1 SER 151 HB3 0.32 -0.07 0.04 -0.04 3.93 4.18 2r5wA1 LYS 152 H 0.09 0.24 0.17 -0.55 8.42 8.37 2r5wA1 LYS 152 HA 0.07 0.09 0.24 -0.75 4.32 3.98 2r5wA1 LYS 152 HB2 0.12 -0.00 0.02 -0.04 1.87 1.97 2r5wA1 LYS 152 HB3 0.21 0.07 0.08 -0.04 1.79 2.11 2r5wA1 LYS 152 HG2 0.19 0.06 0.05 -0.04 1.46 1.72 2r5wA1 LYS 152 HG3 0.10 -0.02 0.19 -0.04 1.46 1.68 2r5wA1 LYS 152 HD2 0.09 -0.03 0.04 -0.04 1.69 1.75 2r5wA1 LYS 152 HD3 0.11 0.03 0.03 -0.04 1.68 1.81 2r5wA1 LYS 152 HE2 0.10 0.03 0.04 -0.04 2.99 3.12 2r5wA1 LYS 152 HE3 0.07 -0.00 0.06 -0.04 2.99 3.08 2r5wA1 GLN 153 H 0.17 0.01 -0.20 -0.55 8.47 7.91 2r5wA1 GLN 153 HA 0.07 0.20 0.42 -0.75 4.36 4.30 2r5wA1 GLN 153 HB2 0.13 0.03 0.04 -0.04 2.15 2.30 2r5wA1 GLN 153 HB3 0.12 0.02 0.05 -0.04 2.02 2.17 2r5wA1 GLN 153 HG2 0.19 -0.01 -0.17 -0.04 2.40 2.37 2r5wA1 GLN 153 HG3 0.19 0.02 -0.07 -0.04 2.39 2.49 2r5wA1 GLN 153 HE21 0.22 0.04 -0.00 -0.04 6.97 7.19 2r5wA1 GLN 153 HE22 0.31 0.01 -0.02 -0.04 7.69 7.95 2r5wA1 TYR 154 H 0.32 0.17 -0.31 -0.55 8.29 7.92 2r5wA1 TYR 154 HA -0.92 -0.04 0.55 -0.75 4.56 3.39 2r5wA1 TYR 154 HB2 0.01 0.22 0.09 -0.04 3.06 3.34 2r5wA1 TYR 154 HB3 -0.46 -0.04 -0.02 -0.04 2.98 2.42 2r5wA1 TYR 154 HD2 -0.13 -0.04 -0.06 -0.04 7.15 6.88 2r5wA1 TYR 154 HE2 0.15 0.00 -0.24 -0.04 6.85 6.72 2r5wA1 MET 155 H 0.05 0.19 -0.28 -0.55 8.47 7.89 2r5wA1 MET 155 HA -0.01 -0.09 0.29 -0.75 4.52 3.96 2r5wA1 MET 155 HB2 0.13 0.28 0.03 -0.04 2.15 2.56 2r5wA1 MET 155 HB3 0.17 -0.08 0.00 -0.04 2.03 2.08 2r5wA1 MET 155 HG2 -0.12 0.18 -0.02 -0.04 2.63 2.63 2r5wA1 MET 155 HG3 -0.88 -0.00 -0.08 -0.04 2.56 1.55 2r5wA1 MET 155 HE3 0.04 -0.02 -0.14 -0.04 2.10 1.93 2r5wA1 CYS 156 H 0.07 -0.07 0.14 -0.55 8.50 8.09 2r5wA1 CYS 156 HA 0.03 0.16 0.68 -0.75 4.58 4.69 2r5wA1 CYS 156 HB2 0.10 -0.22 0.21 -0.04 2.97 3.02 2r5wA1 CYS 156 HB3 0.07 0.22 0.07 -0.04 2.97 3.28 2r5wA1 SER 157 H 0.10 -0.14 0.12 -0.55 8.46 7.99 2r5wA1 SER 157 HA 0.05 0.12 0.48 -0.75 4.49 4.38 2r5wA1 SER 157 HB2 0.06 -0.04 -0.01 -0.04 3.95 3.93 2r5wA1 SER 157 HB3 0.15 -0.06 0.02 -0.04 3.93 4.01 2r5wA1 ASN 158 H 0.01 0.11 0.19 -0.55 8.53 8.29 2r5wA1 ASN 158 HA 0.06 0.23 0.77 -0.75 4.76 5.07 2r5wA1 ASN 158 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 2r5wA1 ASN 158 HB3 -0.00 -0.01 0.11 -0.04 2.79 2.86 2r5wA1 ASN 158 HD21 0.02 0.06 -0.00 -0.04 7.03 7.06 2r5wA1 ASN 158 HD22 0.01 -0.06 0.03 -0.04 7.74 7.68 2r5wA1 ASP 159 H -0.06 -0.01 0.04 -0.55 8.40 7.83 2r5wA1 ASP 159 HA -0.18 0.31 0.86 -0.75 4.63 4.86 2r5wA1 ASP 159 HB2 -0.06 0.10 0.01 -0.04 2.71 2.72 2r5wA1 ASP 159 HB3 -0.05 -0.03 0.14 -0.04 2.70 2.72 2r5wA1 PRO 160 HA -0.22 0.03 0.15 -0.51 4.44 3.89 2r5wA1 PRO 160 HB2 -0.08 0.05 -0.04 -0.04 2.28 2.16 2r5wA1 PRO 160 HB3 -0.09 0.06 0.04 -0.04 2.02 1.99 2r5wA1 PRO 160 HG2 -0.16 0.06 0.04 -0.04 2.03 1.93 2r5wA1 PRO 160 HG3 -0.57 0.07 0.01 -0.04 2.03 1.50 2r5wA1 PRO 160 HD2 -0.16 0.09 0.15 -0.04 3.68 3.72 2r5wA1 PRO 160 HD3 -0.30 0.35 0.31 -0.04 3.65 3.97 2r5wA1 LYS 161 H -0.07 0.02 -0.67 -0.55 8.42 7.15 2r5wA1 LYS 161 HA -0.00 0.22 0.82 -0.75 4.32 4.61 2r5wA1 LYS 161 HB2 -0.02 -0.01 -0.05 -0.04 1.87 1.75 2r5wA1 LYS 161 HB3 -0.01 0.03 0.11 -0.04 1.79 1.87 2r5wA1 LYS 161 HG2 -0.04 -0.05 -0.11 -0.04 1.46 1.22 2r5wA1 LYS 161 HG3 -0.02 0.02 -0.04 -0.04 1.46 1.38 2r5wA1 LYS 161 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2r5wA1 LYS 161 HD3 -0.01 0.14 -0.27 -0.04 1.68 1.49 2r5wA1 LYS 161 HE2 -0.03 -0.03 -0.11 -0.04 2.99 2.78 2r5wA1 LYS 161 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 2r5wA1 LEU 162 H -0.02 0.54 0.02 -0.55 8.37 8.36 2r5wA1 LEU 162 HA 0.01 0.22 0.85 -0.75 4.35 4.68 2r5wA1 LEU 162 HB2 -0.00 -0.05 0.10 -0.04 1.64 1.65 2r5wA1 LEU 162 HB3 0.00 0.03 0.09 -0.04 1.64 1.72 2r5wA1 LEU 162 HG -0.01 -0.08 -0.32 -0.04 1.64 1.19 2r5wA1 LEU 162 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 2r5wA1 LEU 162 HD23 -0.01 0.05 0.02 -0.04 0.89 0.91 2r5wA1 GLY 163 H 0.01 0.22 0.09 -0.55 8.43 8.21 2r5wA1 GLY 163 HA2 -0.01 0.16 0.08 -0.51 4.01 3.74 2r5wA1 GLY 163 HA3 0.05 -0.02 0.35 -0.51 4.01 3.87 2r5wA1 THR 164 H 0.04 0.15 0.20 -0.55 8.28 8.11 2r5wA1 THR 164 HA -0.00 0.14 0.72 -0.75 4.39 4.49 2r5wA1 THR 164 HB -0.17 0.02 0.13 -0.04 4.32 4.25 2r5wA1 THR 164 HG23 -0.07 -0.01 0.02 -0.04 1.22 1.12 2r5wA1 TYR 165 H 0.18 0.06 -0.02 -0.55 8.29 7.96 2r5wA1 TYR 165 HA 0.07 0.05 0.33 -0.75 4.56 4.26 2r5wA1 TYR 165 HB2 0.04 -0.07 0.03 -0.04 3.06 3.02 2r5wA1 TYR 165 HB3 0.04 0.18 -0.13 -0.04 2.98 3.03 2r5wA1 TYR 165 HD2 0.05 0.11 -0.15 -0.04 7.15 7.12 2r5wA1 TYR 165 HE2 0.05 0.05 -0.05 -0.04 6.85 6.86 2r5wA1 ASN 166 H 0.18 0.31 -0.53 -0.55 8.53 7.94 2r5wA1 ASN 166 HA 0.12 0.33 0.39 -0.75 4.76 4.85 2r5wA1 ASN 166 HB2 0.06 -0.14 -0.72 -0.04 2.88 2.04 2r5wA1 ASN 166 HB3 0.09 0.03 -0.38 -0.04 2.79 2.48 2r5wA1 ASN 166 HD21 0.02 -0.06 0.00 -0.04 7.03 6.95 2r5wA1 ASN 166 HD22 0.04 0.46 0.22 -0.04 7.74 8.41 2r5wA1 PHE 167 H 0.20 0.26 -0.33 -0.55 8.34 7.92 2r5wA1 PHE 167 HA 0.03 0.04 0.35 -0.75 4.62 4.28 2r5wA1 PHE 167 HB2 -0.07 0.04 0.09 -0.04 3.15 3.17 2r5wA1 PHE 167 HB3 -0.14 0.03 0.15 -0.04 3.06 3.07 2r5wA1 PHE 167 HD2 -0.23 0.03 -0.17 -0.04 7.28 6.87 2r5wA1 PHE 167 HE2 -0.40 -0.01 -0.06 -0.04 7.38 6.88 2r5wA1 PHE 167 HZ 0.08 -0.05 -0.02 -0.04 7.32 7.29 2r5wA1 LEU 168 H 0.17 0.86 -0.08 -0.55 8.37 8.78 2r5wA1 LEU 168 HA 0.23 -0.01 0.40 -0.75 4.35 4.21 2r5wA1 LEU 168 HB2 0.05 0.05 0.08 -0.04 1.64 1.78 2r5wA1 LEU 168 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 2r5wA1 LEU 168 HG -0.04 0.16 0.05 -0.04 1.64 1.77 2r5wA1 LEU 168 HD13 -0.10 -0.03 -0.11 -0.04 0.93 0.65 2r5wA1 LEU 168 HD23 -0.38 -0.02 -0.06 -0.04 0.89 0.39 2r5wA1 THR 169 H 0.18 0.64 -0.11 -0.55 8.28 8.44 2r5wA1 THR 169 HA 0.13 -0.01 0.42 -0.75 4.39 4.18 2r5wA1 THR 169 HB 0.13 0.16 0.24 -0.04 4.32 4.81 2r5wA1 THR 169 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.12 2r5wA1 LYS 170 H 0.03 0.64 -0.15 -0.55 8.42 8.39 2r5wA1 LYS 170 HA -0.02 0.03 0.41 -0.75 4.32 3.98 2r5wA1 LYS 170 HB2 -0.11 0.13 0.13 -0.04 1.87 1.98 2r5wA1 LYS 170 HB3 -0.08 -0.09 -0.02 -0.04 1.79 1.56 2r5wA1 LYS 170 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.42 2r5wA1 LYS 170 HG3 -0.01 -0.00 -0.05 -0.04 1.46 1.36 2r5wA1 LYS 170 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2r5wA1 LYS 170 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2r5wA1 LYS 170 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2r5wA1 LYS 170 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.87 2r5wA1 PHE 171 H 0.08 0.41 -0.28 -0.55 8.34 8.00 2r5wA1 PHE 171 HA -0.09 -0.07 0.37 -0.75 4.62 4.08 2r5wA1 PHE 171 HB2 -0.24 0.10 0.09 -0.04 3.15 3.06 2r5wA1 PHE 171 HB3 0.27 0.15 0.14 -0.04 3.06 3.58 2r5wA1 PHE 171 HD2 0.38 0.05 -0.08 -0.04 7.28 7.59 2r5wA1 PHE 171 HE2 0.45 0.01 -0.06 -0.04 7.38 7.74 2r5wA1 PHE 171 HZ 0.25 0.10 -0.11 -0.04 7.32 7.52 2r5wA1 MET 172 H 0.02 0.51 -0.21 -0.55 8.47 8.24 2r5wA1 MET 172 HA -1.14 -0.03 0.36 -0.75 4.52 2.96 2r5wA1 MET 172 HB2 -0.21 0.16 0.08 -0.04 2.15 2.13 2r5wA1 MET 172 HB3 -0.59 -0.04 0.09 -0.04 2.03 1.45 2r5wA1 MET 172 HG2 -0.99 -0.05 0.00 -0.04 2.63 1.56 2r5wA1 MET 172 HG3 0.01 0.27 0.07 -0.04 2.56 2.87 2r5wA1 MET 172 HE3 -0.28 -0.00 -0.23 -0.04 2.10 1.55 2r5wA1 ASP 173 H -0.12 0.41 -0.52 -0.55 8.40 7.63 2r5wA1 ASP 173 HA -0.07 0.13 0.71 -0.75 4.63 4.66 2r5wA1 ASP 173 HB2 -0.06 0.11 0.07 -0.04 2.71 2.80 2r5wA1 ASP 173 HB3 -0.04 -0.08 0.14 -0.04 2.70 2.68 2r5wA1 THR 174 H -0.17 0.53 -0.15 -0.55 8.28 7.94 2r5wA1 THR 174 HA -0.08 0.11 0.54 -0.75 4.39 4.21 2r5wA1 THR 174 HB -0.16 -0.17 0.17 -0.04 4.32 4.12 2r5wA1 THR 174 HG23 -0.13 0.05 0.05 -0.04 1.22 1.15 2r5wA1 GLN 175 H -0.05 0.16 0.20 -0.55 8.47 8.23 2r5wA1 GLN 175 HA -0.02 0.15 0.63 -0.75 4.36 4.36 2r5wA1 GLN 175 HB2 -0.02 0.07 0.16 -0.04 2.15 2.32 2r5wA1 GLN 175 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 2r5wA1 GLN 175 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 2r5wA1 GLN 175 HG3 -0.02 -0.02 -0.13 -0.04 2.39 2.18 2r5wA1 GLN 175 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 2r5wA1 GLN 175 HE22 -0.01 0.01 0.05 -0.04 7.69 7.69 2r5wA1 VAL 176 H -0.08 0.09 -0.05 -0.55 8.24 7.65 2r5wA1 VAL 176 HA -0.00 0.09 0.45 -0.75 4.13 3.92 2r5wA1 VAL 176 HB -0.10 -0.01 0.09 -0.04 2.12 2.06 2r5wA1 VAL 176 HG13 0.26 0.02 -0.05 -0.04 0.97 1.17 2r5wA1 VAL 176 HG23 0.07 0.01 0.07 -0.04 0.95 1.06 2r5wA1 TYR 177 H -0.32 0.13 -0.23 -0.55 8.29 7.31 2r5wA1 TYR 177 HA 0.05 0.00 0.44 -0.75 4.56 4.30 2r5wA1 TYR 177 HB2 -0.44 0.06 -0.02 -0.04 3.06 2.62 2r5wA1 TYR 177 HB3 -0.20 0.23 0.03 -0.04 2.98 3.00 2r5wA1 TYR 177 HD2 0.13 0.01 -0.10 -0.04 7.15 7.15 2r5wA1 TYR 177 HE2 -0.63 0.02 -0.06 -0.04 6.85 6.14 2r5wA1 GLN 178 H -0.00 0.33 -0.26 -0.55 8.47 7.99 2r5wA1 GLN 178 HA -0.14 0.06 0.50 -0.75 4.36 4.03 2r5wA1 GLN 178 HB2 -0.02 0.10 0.18 -0.04 2.15 2.38 2r5wA1 GLN 178 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.89 2r5wA1 GLN 178 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 2r5wA1 GLN 178 HG3 0.06 0.15 0.02 -0.04 2.39 2.58 2r5wA1 GLN 178 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 2r5wA1 GLN 178 HE22 0.01 -0.01 0.00 -0.04 7.69 7.64 2r5wA1 ASP 179 H -0.05 0.58 -0.03 -0.55 8.40 8.36 2r5wA1 ASP 179 HA -0.03 0.00 0.50 -0.75 4.63 4.36 2r5wA1 ASP 179 HB2 -0.02 0.16 0.19 -0.04 2.71 3.00 2r5wA1 ASP 179 HB3 -0.01 -0.05 0.03 -0.04 2.70 2.62 2r5wA1 LEU 180 H -0.12 0.54 -0.24 -0.55 8.37 8.00 2r5wA1 LEU 180 HA -0.19 -0.08 0.27 -0.75 4.35 3.59 2r5wA1 LEU 180 HB2 -0.18 0.16 0.12 -0.04 1.64 1.70 2r5wA1 LEU 180 HB3 -0.45 -0.06 -0.07 -0.04 1.64 1.03 2r5wA1 LEU 180 HG 0.03 0.16 -0.04 -0.04 1.64 1.75 2r5wA1 LEU 180 HD13 0.36 0.00 -0.12 -0.04 0.93 1.13 2r5wA1 LEU 180 HD23 -0.00 -0.02 -0.41 -0.04 0.89 0.42 2r5wA1 VAL 181 H -0.40 0.62 -0.01 -0.55 8.24 7.90 2r5wA1 VAL 181 HA -0.36 0.02 0.48 -0.75 4.13 3.51 2r5wA1 VAL 181 HB -0.27 0.06 0.25 -0.04 2.12 2.11 2r5wA1 VAL 181 HG13 -0.11 -0.00 -0.03 -0.04 0.97 0.79 2r5wA1 VAL 181 HG23 -0.66 0.08 0.14 -0.04 0.95 0.47 2r5wA1 ALA 182 H -0.16 0.66 -0.17 -0.55 8.40 8.18 2r5wA1 ALA 182 HA -0.11 -0.02 0.44 -0.75 4.34 3.89 2r5wA1 ALA 182 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 2r5wA1 GLU 183 H -0.18 0.69 0.01 -0.55 8.60 8.58 2r5wA1 GLU 183 HA -0.61 -0.06 0.54 -0.75 4.29 3.42 2r5wA1 GLU 183 HB2 -0.04 0.02 0.15 -0.04 2.09 2.19 2r5wA1 GLU 183 HB3 -0.16 0.12 0.19 -0.04 1.99 2.11 2r5wA1 GLU 183 HG2 -0.06 0.02 -0.13 -0.04 2.34 2.13 2r5wA1 GLU 183 HG3 -0.03 -0.09 0.13 -0.04 2.34 2.31 2r5wA1 ASN 184 H -0.28 0.91 -0.03 -0.55 8.53 8.58 2r5wA1 ASN 184 HA -0.09 -0.08 0.48 -0.75 4.76 4.32 2r5wA1 ASN 184 HB2 -0.48 0.05 0.14 -0.04 2.88 2.56 2r5wA1 ASN 184 HB3 -0.19 0.17 0.15 -0.04 2.79 2.89 2r5wA1 ASN 184 HD21 0.13 -0.05 -0.02 -0.04 7.03 7.04 2r5wA1 ASN 184 HD22 0.05 0.10 -0.07 -0.04 7.74 7.77 2r5wA1 ASN 185 H -0.12 0.59 -0.07 -0.55 8.53 8.38 2r5wA1 ASN 185 HA -0.03 0.03 0.54 -0.75 4.76 4.55 2r5wA1 ASN 185 HB2 -0.07 0.10 0.18 -0.04 2.88 3.05 2r5wA1 ASN 185 HB3 -0.02 -0.05 0.00 -0.04 2.79 2.68 2r5wA1 ASN 185 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.93 2r5wA1 ASN 185 HD22 -0.04 -0.04 -0.03 -0.04 7.74 7.59 2r5wA1 TYR 186 H -0.05 0.54 0.00 -0.55 8.29 8.23 2r5wA1 TYR 186 HA -0.03 0.03 0.54 -0.75 4.56 4.34 2r5wA1 TYR 186 HB2 -0.25 0.00 0.15 -0.04 3.06 2.93 2r5wA1 TYR 186 HB3 -0.39 0.17 0.24 -0.04 2.98 2.96 2r5wA1 TYR 186 HD2 -0.00 0.02 -0.06 -0.04 7.15 7.07 2r5wA1 TYR 186 HE2 -0.04 -0.02 -0.10 -0.04 6.85 6.65 2r5wA1 VAL 187 H 0.03 0.48 -0.18 -0.55 8.24 8.02 2r5wA1 VAL 187 HA -0.11 0.02 0.39 -0.75 4.13 3.67 2r5wA1 VAL 187 HB 0.02 0.11 0.16 -0.04 2.12 2.36 2r5wA1 VAL 187 HG13 0.06 0.00 -0.10 -0.04 0.97 0.89 2r5wA1 VAL 187 HG23 0.11 0.02 -0.02 -0.04 0.95 1.02 2r5wA1 ILE 188 H -0.02 0.57 -0.09 -0.55 8.25 8.16 2r5wA1 ILE 188 HA 0.03 -0.00 0.39 -0.75 4.18 3.84 2r5wA1 ILE 188 HB -0.01 0.12 0.24 -0.04 1.89 2.20 2r5wA1 ILE 188 HG12 0.03 -0.07 0.05 -0.04 1.49 1.46 2r5wA1 ILE 188 HG13 0.02 0.07 0.12 -0.04 1.21 1.38 2r5wA1 ILE 188 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 2r5wA1 ILE 188 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 2r5wA1 GLU 189 H -0.05 0.58 -0.15 -0.55 8.60 8.43 2r5wA1 GLU 189 HA -0.04 0.01 0.44 -0.75 4.29 3.95 2r5wA1 GLU 189 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 2r5wA1 GLU 189 HB3 -0.06 0.11 0.18 -0.04 1.99 2.17 2r5wA1 GLU 189 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.26 2r5wA1 GLU 189 HG3 -0.06 0.02 -0.19 -0.04 2.34 2.07 2r5wA1 TYR 190 H -0.11 0.50 -0.24 -0.55 8.29 7.89 2r5wA1 TYR 190 HA -0.14 -0.01 0.51 -0.75 4.56 4.16 2r5wA1 TYR 190 HB2 -0.81 0.08 0.13 -0.04 3.06 2.43 2r5wA1 TYR 190 HB3 -0.21 0.08 0.22 -0.04 2.98 3.04 2r5wA1 TYR 190 HD2 -0.04 0.07 -0.08 -0.04 7.15 7.06 2r5wA1 TYR 190 HE2 -0.13 0.00 -0.05 -0.04 6.85 6.63 2r5wA1 LYS 191 H 0.13 0.77 0.05 -0.55 8.42 8.81 2r5wA1 LYS 191 HA 0.25 0.03 0.47 -0.75 4.32 4.31 2r5wA1 LYS 191 HB2 0.08 0.11 0.14 -0.04 1.87 2.16 2r5wA1 LYS 191 HB3 0.11 -0.08 0.04 -0.04 1.79 1.82 2r5wA1 LYS 191 HG2 0.19 -0.00 0.07 -0.04 1.46 1.68 2r5wA1 LYS 191 HG3 0.19 0.10 0.11 -0.04 1.46 1.81 2r5wA1 LYS 191 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.65 2r5wA1 LYS 191 HD3 0.08 -0.07 -0.01 -0.04 1.68 1.65 2r5wA1 LYS 191 HE2 0.10 -0.00 -0.08 -0.04 2.99 2.97 2r5wA1 LYS 191 HE3 0.09 0.09 -0.04 -0.04 2.99 3.09 2r5wA1 ARG 192 H -0.00 0.28 -0.58 -0.55 8.46 7.61 2r5wA1 ARG 192 HA -0.00 -0.02 0.28 -0.75 4.34 3.84 2r5wA1 ARG 192 HB2 -0.02 0.09 0.17 -0.04 1.90 2.09 2r5wA1 ARG 192 HB3 -0.06 0.12 0.21 -0.04 1.80 2.03 2r5wA1 ARG 192 HG2 -0.05 -0.00 -0.15 -0.04 1.67 1.43 2r5wA1 ARG 192 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.58 2r5wA1 ARG 192 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2r5wA1 ARG 192 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 2r5wA1 LEU 193 H -0.14 0.35 0.02 -0.55 8.37 8.05 2r5wA1 LEU 193 HA -0.23 -0.03 0.47 -0.75 4.35 3.81 2r5wA1 LEU 193 HB2 -0.43 0.27 0.18 -0.04 1.64 1.63 2r5wA1 LEU 193 HB3 -0.67 -0.05 0.04 -0.04 1.64 0.91 2r5wA1 LEU 193 HG -0.28 -0.06 0.09 -0.04 1.64 1.34 2r5wA1 LEU 193 HD13 -0.15 0.07 0.13 -0.04 0.93 0.93 2r5wA1 LEU 193 HD23 -0.30 -0.01 0.06 -0.04 0.89 0.60 2r5wA1 TRP 194 H 0.07 0.29 -0.59 -0.55 7.97 7.19 2r5wA1 TRP 194 HA -0.04 0.03 -0.03 -0.75 4.62 3.82 2r5wA1 TRP 194 HB2 -0.01 0.08 0.14 -0.04 3.23 3.39 2r5wA1 TRP 194 HB3 0.07 -0.03 0.06 -0.04 3.23 3.29 2r5wA1 TRP 194 HD1 -0.85 0.16 -0.01 -0.04 7.22 6.48 2r5wA1 TRP 194 HE1 -0.37 -0.06 -0.03 -0.04 10.20 9.70 2r5wA1 TRP 194 HE3 0.03 0.04 0.07 -0.04 7.59 7.69 2r5wA1 TRP 194 HZ2 0.05 -0.05 -0.02 -0.04 7.44 7.38 2r5wA1 TRP 194 HZ3 0.04 -0.02 -0.02 -0.04 7.13 7.09 2r5wA1 TRP 194 HH2 0.09 -0.04 -0.02 -0.04 7.19 7.18 2r5wA1 LEU 195 H 0.10 0.50 0.03 -0.55 8.37 8.46 2r5wA1 LEU 195 HA 0.09 0.05 0.67 -0.75 4.35 4.41 2r5wA1 LEU 195 HB2 0.02 0.15 0.10 -0.04 1.64 1.86 2r5wA1 LEU 195 HB3 0.02 -0.08 0.13 -0.04 1.64 1.67 2r5wA1 LEU 195 HG 0.04 -0.08 0.06 -0.04 1.64 1.61 2r5wA1 LEU 195 HD13 0.09 0.11 0.02 -0.04 0.93 1.11 2r5wA1 LEU 195 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 2r5wA1 LYS 196 H -0.03 0.42 -0.26 -0.55 8.42 8.00 2r5wA1 LYS 196 HA -0.05 -0.03 0.31 -0.75 4.32 3.80 2r5wA1 LYS 196 HB2 -0.17 0.62 0.34 -0.04 1.87 2.62 2r5wA1 LYS 196 HB3 -0.19 -0.09 0.17 -0.04 1.79 1.64 2r5wA1 LYS 196 HG2 -0.11 -0.08 0.14 -0.04 1.46 1.37 2r5wA1 LYS 196 HG3 -0.08 -0.05 0.09 -0.04 1.46 1.38 2r5wA1 LYS 196 HD2 -0.21 -0.01 0.11 -0.04 1.69 1.54 2r5wA1 LYS 196 HD3 -0.12 -0.09 0.06 -0.04 1.68 1.49 2r5wA1 LYS 196 HE2 -0.09 -0.05 0.02 -0.04 2.99 2.83 2r5wA1 LYS 196 HE3 -0.15 0.28 0.17 -0.04 2.99 3.24 2r5wA1 ALA 197 H 0.02 0.69 -0.31 -0.55 8.40 8.24 2r5wA1 ALA 197 HA 0.02 0.09 0.83 -0.75 4.34 4.53 2r5wA1 ALA 197 HB3 0.17 0.06 -0.26 -0.04 1.41 1.34 2r5wA1 PRO 198 HA -0.21 0.03 0.22 -0.51 4.44 3.97 2r5wA1 PRO 198 HB2 0.21 0.02 0.01 -0.04 2.28 2.47 2r5wA1 PRO 198 HB3 -0.15 -0.01 0.10 -0.04 2.02 1.92 2r5wA1 PRO 198 HG2 0.12 0.02 0.09 -0.04 2.03 2.22 2r5wA1 PRO 198 HG3 0.01 0.03 0.12 -0.04 2.03 2.15 2r5wA1 PRO 198 HD2 0.12 0.13 0.12 -0.04 3.68 4.02 2r5wA1 PRO 198 HD3 0.04 0.18 0.29 -0.04 3.65 4.12 2r5wA1 PHE 199 H 0.14 0.27 -0.21 -0.55 8.34 7.99 2r5wA1 PHE 199 HA -0.00 0.09 0.81 -0.75 4.62 4.77 2r5wA1 PHE 199 HB2 -0.01 -0.02 -0.10 -0.04 3.15 2.98 2r5wA1 PHE 199 HB3 -0.02 0.02 -0.02 -0.04 3.06 2.99 2r5wA1 PHE 199 HD2 -0.00 -0.04 -0.06 -0.04 7.28 7.15 2r5wA1 PHE 199 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.29 2r5wA1 PHE 199 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.24 2r5wA1 LYS 200 H 0.10 0.07 0.12 -0.55 8.42 8.16 2r5wA1 LYS 200 HA -0.00 0.18 0.49 -0.75 4.32 4.23 2r5wA1 LYS 200 HB2 0.00 -0.07 0.16 -0.04 1.87 1.92 2r5wA1 LYS 200 HB3 -0.06 -0.00 -0.03 -0.04 1.79 1.66 2r5wA1 LYS 200 HG2 0.01 0.09 0.04 -0.04 1.46 1.56 2r5wA1 LYS 200 HG3 0.02 -0.01 0.08 -0.04 1.46 1.51 2r5wA1 LYS 200 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 2r5wA1 LYS 200 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2r5wA1 LYS 200 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 2r5wA1 LYS 200 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 2r5wA1 PRO 201 HA -0.22 0.07 0.54 -0.51 4.44 4.32 2r5wA1 PRO 201 HB2 -0.81 0.03 -0.04 -0.04 2.28 1.42 2r5wA1 PRO 201 HB3 -0.20 0.02 0.03 -0.04 2.02 1.83 2r5wA1 PRO 201 HG2 -1.12 -0.03 0.10 -0.04 2.03 0.94 2r5wA1 PRO 201 HG3 -0.06 0.13 0.11 -0.04 2.03 2.18 2r5wA1 PRO 201 HD2 -0.35 -0.00 0.16 -0.04 3.68 3.44 2r5wA1 PRO 201 HD3 -0.04 0.19 0.28 -0.04 3.65 4.04 2r5wA1 ASN 202 H -0.22 0.14 0.17 -0.55 8.53 8.08 2r5wA1 ASN 202 HA -0.26 0.16 0.71 -0.75 4.76 4.62 2r5wA1 ASN 202 HB2 -0.11 -0.05 0.08 -0.04 2.88 2.77 2r5wA1 ASN 202 HB3 -0.07 0.03 -0.03 -0.04 2.79 2.68 2r5wA1 ASN 202 HD21 -0.08 -0.01 0.03 -0.04 7.03 6.93 2r5wA1 ASN 202 HD22 -0.08 -0.01 0.05 -0.04 7.74 7.65 2r5wA1 PHE 203 H -0.09 0.91 0.41 -0.55 8.34 9.02 2r5wA1 PHE 203 HA 0.02 0.13 0.82 -0.75 4.62 4.83 2r5wA1 PHE 203 HB2 0.08 -0.06 -0.04 -0.04 3.15 3.09 2r5wA1 PHE 203 HB3 0.33 -0.05 -0.04 -0.04 3.06 3.26 2r5wA1 PHE 203 HD2 -0.09 -0.06 -0.22 -0.04 7.28 6.87 2r5wA1 PHE 203 HE2 -0.92 0.01 -0.11 -0.04 7.38 6.32 2r5wA1 PHE 203 HZ -1.83 0.01 -0.04 -0.04 7.32 5.43 2r5wA1 VAL 204 H 0.32 0.22 0.14 -0.55 8.24 8.37 2r5wA1 VAL 204 HA 0.17 0.31 0.99 -0.75 4.13 4.84 2r5wA1 VAL 204 HB 0.14 -0.02 0.14 -0.04 2.12 2.34 2r5wA1 VAL 204 HG13 0.15 -0.00 -0.03 -0.04 0.97 1.04 2r5wA1 VAL 204 HG23 0.10 0.02 -0.18 -0.04 0.95 0.85 2r5wA1 THR 205 H 0.12 0.71 0.34 -0.55 8.28 8.91 2r5wA1 THR 205 HA -0.02 0.10 0.94 -0.75 4.39 4.65 2r5wA1 THR 205 HB -0.14 0.10 -0.01 -0.04 4.32 4.23 2r5wA1 THR 205 HG23 -0.54 -0.03 -0.36 -0.04 1.22 0.25 2r5wA1 VAL 206 H -0.01 0.70 0.36 -0.55 8.24 8.73 2r5wA1 VAL 206 HA 0.10 0.28 0.88 -0.75 4.13 4.63 2r5wA1 VAL 206 HB 0.05 0.05 0.12 -0.04 2.12 2.30 2r5wA1 VAL 206 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 2r5wA1 VAL 206 HG23 0.02 -0.00 -0.30 -0.04 0.95 0.63 2r5wA1 ASP 207 H 0.05 0.55 0.39 -0.55 8.40 8.85 2r5wA1 ASP 207 HA 0.00 0.27 0.63 -0.75 4.63 4.78 2r5wA1 ASP 207 HB2 -0.08 -0.10 -0.13 -0.04 2.71 2.36 2r5wA1 ASP 207 HB3 -0.08 0.04 -0.08 -0.04 2.70 2.54 2r5wA1 ALA 208 H 0.00 0.61 0.23 -0.55 8.40 8.70 2r5wA1 ALA 208 HA 0.21 0.15 1.01 -0.75 4.34 4.95 2r5wA1 ALA 208 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.35 2r5wA1 LEU 209 H 0.16 0.85 0.29 -0.55 8.37 9.12 2r5wA1 LEU 209 HA 0.05 0.15 0.92 -0.75 4.35 4.72 2r5wA1 LEU 209 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 2r5wA1 LEU 209 HB3 0.04 -0.04 0.19 -0.04 1.64 1.78 2r5wA1 LEU 209 HG -0.00 0.02 0.00 -0.04 1.64 1.61 2r5wA1 LEU 209 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2r5wA1 LEU 209 HD23 0.06 0.01 -0.22 -0.04 0.89 0.69 2r5wA1 VAL 210 H 0.08 0.25 0.13 -0.55 8.24 8.15 2r5wA1 VAL 210 HA 0.29 0.29 0.98 -0.75 4.13 4.93 2r5wA1 VAL 210 HB 0.06 -0.04 0.10 -0.04 2.12 2.20 2r5wA1 VAL 210 HG13 0.28 0.00 -0.21 -0.04 0.97 1.01 2r5wA1 VAL 210 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.63 2r5wA1 ILE 211 H 0.25 0.72 0.37 -0.55 8.25 9.03 2r5wA1 ILE 211 HA 0.28 0.43 1.02 -0.75 4.18 5.15 2r5wA1 ILE 211 HB 0.13 -0.08 0.11 -0.04 1.89 2.01 2r5wA1 ILE 211 HG12 0.13 -0.04 -0.41 -0.04 1.49 1.12 2r5wA1 ILE 211 HG13 0.10 0.12 -0.08 -0.04 1.21 1.32 2r5wA1 ILE 211 HG23 0.10 -0.04 -0.20 -0.04 0.93 0.75 2r5wA1 ILE 211 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.74 2r5wA1 VAL 212 H 0.14 0.67 0.24 -0.55 8.24 8.74 2r5wA1 VAL 212 HA 0.05 0.29 0.80 -0.75 4.13 4.51 2r5wA1 VAL 212 HB -1.00 -0.01 -0.00 -0.04 2.12 1.08 2r5wA1 VAL 212 HG13 -0.34 0.01 -0.16 -0.04 0.97 0.44 2r5wA1 VAL 212 HG23 -0.34 -0.01 -0.24 -0.04 0.95 0.32 2r5wA1 ASN 213 H 0.06 0.38 -0.03 -0.55 8.53 8.38 2r5wA1 ASN 213 HA 0.06 0.20 0.38 -0.75 4.76 4.65 2r5wA1 ASN 213 HB2 -0.08 0.06 -0.11 -0.04 2.88 2.71 2r5wA1 ASN 213 HB3 0.04 0.01 0.17 -0.04 2.79 2.97 2r5wA1 ASN 213 HD21 -0.00 0.29 -0.18 -0.04 7.03 7.10 2r5wA1 ASN 213 HD22 -0.14 -0.05 -0.23 -0.04 7.74 7.28 2r5wA1 ASP 214 H 0.08 0.12 -0.23 -0.55 8.40 7.82 2r5wA1 ASP 214 HA 0.05 -0.02 0.21 -0.75 4.63 4.12 2r5wA1 ASP 214 HB2 0.03 0.12 -0.26 -0.04 2.71 2.56 2r5wA1 ASP 214 HB3 -0.03 -0.10 0.26 -0.04 2.70 2.79 2r5wA1 HIS 215 H 0.19 0.51 -0.35 -0.55 8.41 8.22 2r5wA1 HIS 215 HA 0.10 0.11 0.84 -0.75 4.63 4.93 2r5wA1 HIS 215 HB2 -0.01 0.13 -0.00 -0.04 3.26 3.34 2r5wA1 HIS 215 HB3 0.36 -0.08 -0.25 -0.04 3.20 3.19 2r5wA1 HIS 215 HD2 0.13 0.07 -0.50 -0.04 6.97 6.62 2r5wA1 HIS 215 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 2r5wA1 ILE 216 H 0.20 0.74 0.26 -0.55 8.25 8.90 2r5wA1 ILE 216 HA 0.25 0.26 0.87 -0.75 4.18 4.81 2r5wA1 ILE 216 HB 0.07 0.01 0.06 -0.04 1.89 1.99 2r5wA1 ILE 216 HG12 0.09 0.02 -0.16 -0.04 1.49 1.40 2r5wA1 ILE 216 HG13 0.06 -0.04 -0.14 -0.04 1.21 1.06 2r5wA1 ILE 216 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 2r5wA1 ILE 216 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.75 2r5wA1 LEU 217 H 0.06 0.45 0.32 -0.55 8.37 8.65 2r5wA1 LEU 217 HA -0.55 0.18 0.81 -0.75 4.35 4.04 2r5wA1 LEU 217 HB2 -1.32 0.00 0.05 -0.04 1.64 0.33 2r5wA1 LEU 217 HB3 -0.30 -0.08 0.23 -0.04 1.64 1.45 2r5wA1 LEU 217 HG -0.37 0.02 -0.23 -0.04 1.64 1.02 2r5wA1 LEU 217 HD13 -1.16 0.02 -0.15 -0.04 0.93 -0.40 2r5wA1 LEU 217 HD23 -0.39 -0.02 -0.07 -0.04 0.89 0.37 2r5wA1 MET 218 H -0.14 0.75 0.41 -0.55 8.47 8.95 2r5wA1 MET 218 HA 0.04 0.26 1.09 -0.75 4.52 5.15 2r5wA1 MET 218 HB2 0.07 -0.01 -0.04 -0.04 2.15 2.13 2r5wA1 MET 218 HB3 0.30 -0.02 -0.03 -0.04 2.03 2.24 2r5wA1 MET 218 HG2 0.07 0.09 -0.29 -0.04 2.63 2.46 2r5wA1 MET 218 HG3 0.02 -0.03 -0.54 -0.04 2.56 1.98 2r5wA1 MET 218 HE3 0.19 -0.02 -0.38 -0.04 2.10 1.86 2r5wA1 VAL 219 H 0.14 0.95 0.41 -0.55 8.24 9.20 2r5wA1 VAL 219 HA 0.05 0.19 0.90 -0.75 4.13 4.52 2r5wA1 VAL 219 HB 0.00 0.01 -0.03 -0.04 2.12 2.06 2r5wA1 VAL 219 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.67 2r5wA1 VAL 219 HG23 -0.05 -0.00 -0.03 -0.04 0.95 0.83 2r5wA1 GLN 220 H -0.28 0.52 0.23 -0.55 8.47 8.40 2r5wA1 GLN 220 HA -0.77 0.39 0.97 -0.75 4.36 4.19 2r5wA1 GLN 220 HB2 -2.74 -0.01 -0.06 -0.04 2.15 -0.69 2r5wA1 GLN 220 HB3 -0.77 -0.13 0.05 -0.04 2.02 1.13 2r5wA1 GLN 220 HG2 -0.56 -0.02 -0.23 -0.04 2.40 1.55 2r5wA1 GLN 220 HG3 -1.09 0.19 -0.32 -0.04 2.39 1.13 2r5wA1 GLN 220 HE21 -0.15 -0.08 -0.01 -0.04 6.97 6.69 2r5wA1 GLN 220 HE22 -0.43 0.42 0.06 -0.04 7.69 7.70 2r5wA1 ARG 221 H -0.39 0.49 0.15 -0.55 8.46 8.16 2r5wA1 ARG 221 HA -0.19 0.15 0.43 -0.75 4.34 3.97 2r5wA1 ARG 221 HB2 -0.22 0.04 0.21 -0.04 1.90 1.89 2r5wA1 ARG 221 HB3 -0.19 0.08 -0.03 -0.04 1.80 1.62 2r5wA1 ARG 221 HG2 -0.14 -0.03 -0.09 -0.04 1.67 1.37 2r5wA1 ARG 221 HG3 -0.18 0.12 -0.07 -0.04 1.67 1.49 2r5wA1 ARG 221 HD2 -0.16 -0.13 -0.08 -0.04 3.22 2.80 2r5wA1 ARG 221 HD3 -0.16 0.05 0.00 -0.04 3.22 3.07 2r5wA1 LYS 222 H -0.15 0.69 0.39 -0.55 8.42 8.80 2r5wA1 LYS 222 HA -0.16 0.05 0.51 -0.75 4.32 3.97 2r5wA1 LYS 222 HB2 -0.11 0.00 -0.23 -0.04 1.87 1.49 2r5wA1 LYS 222 HB3 -0.10 -0.00 0.02 -0.04 1.79 1.67 2r5wA1 LYS 222 HG2 -0.10 -0.05 -0.01 -0.04 1.46 1.26 2r5wA1 LYS 222 HG3 -0.09 -0.03 0.01 -0.04 1.46 1.30 2r5wA1 LYS 222 HD2 -0.06 0.05 -0.08 -0.04 1.69 1.56 2r5wA1 LYS 222 HD3 -0.05 -0.08 -0.05 -0.04 1.68 1.46 2r5wA1 LYS 222 HE2 -0.05 -0.08 -0.05 -0.04 2.99 2.76 2r5wA1 LYS 222 HE3 -0.07 0.01 -0.32 -0.04 2.99 2.57 2r5wA1 ALA 223 H -0.18 0.17 -0.07 -0.55 8.40 7.77 2r5wA1 ALA 223 HA -0.29 0.15 0.75 -0.75 4.34 4.19 2r5wA1 ALA 223 HB3 -0.13 0.01 -0.02 -0.04 1.41 1.24 2r5wA1 HIS 224 H -0.47 0.11 0.12 -0.55 8.41 7.62 2r5wA1 HIS 224 HA -0.31 -0.12 0.45 -0.75 4.63 3.90 2r5wA1 HIS 224 HB2 -1.58 0.04 0.07 -0.04 3.26 1.75 2r5wA1 HIS 224 HB3 -0.75 -0.02 0.10 -0.04 3.20 2.48 2r5wA1 HIS 224 HD2 -0.16 0.02 0.05 -0.04 6.97 6.83 2r5wA1 HIS 224 HE1 -0.10 0.05 -0.06 -0.04 7.75 7.59 2r5wA1 PRO 225 HA -0.04 0.00 0.41 -0.51 4.44 4.30 2r5wA1 PRO 225 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.27 2r5wA1 PRO 225 HB3 0.02 0.04 0.11 -0.04 2.02 2.14 2r5wA1 PRO 225 HG2 -0.06 0.05 0.01 -0.04 2.03 1.99 2r5wA1 PRO 225 HG3 -0.02 -0.07 0.06 -0.04 2.03 1.96 2r5wA1 PRO 225 HD2 -0.09 0.16 0.38 -0.04 3.68 4.09 2r5wA1 PRO 225 HD3 -0.02 0.10 0.03 -0.04 3.65 3.72 2r5wA1 GLY 226 H -0.02 0.08 0.15 -0.55 8.43 8.10 2r5wA1 GLY 226 HA2 -0.05 0.08 0.31 -0.51 4.01 3.83 2r5wA1 GLY 226 HA3 -0.09 0.02 0.43 -0.51 4.01 3.87 2r5wA1 LYS 227 H -0.12 -0.10 -0.15 -0.55 8.42 7.49 2r5wA1 LYS 227 HA -0.25 0.19 0.07 -0.75 4.32 3.57 2r5wA1 LYS 227 HB2 -0.40 -0.15 -0.07 -0.04 1.87 1.20 2r5wA1 LYS 227 HB3 -0.21 0.01 -0.12 -0.04 1.79 1.42 2r5wA1 LYS 227 HG2 -0.29 0.16 -0.23 -0.04 1.46 1.06 2r5wA1 LYS 227 HG3 -0.54 -0.17 -0.40 -0.04 1.46 0.32 2r5wA1 LYS 227 HD2 -0.83 -0.10 -0.06 -0.04 1.69 0.67 2r5wA1 LYS 227 HD3 -0.24 -0.02 -0.07 -0.04 1.68 1.30 2r5wA1 LYS 227 HE2 -0.16 -0.05 -0.00 -0.04 2.99 2.75 2r5wA1 LYS 227 HE3 -0.22 0.23 0.05 -0.04 2.99 3.01 2r5wA1 ASP 228 H -0.23 0.83 0.29 -0.55 8.40 8.74 2r5wA1 ASP 228 HA -0.29 0.02 0.35 -0.75 4.63 3.96 2r5wA1 ASP 228 HB2 -0.12 0.18 -0.04 -0.04 2.71 2.69 2r5wA1 ASP 228 HB3 -0.14 -0.06 0.13 -0.04 2.70 2.60 2r5wA1 LEU 229 H -0.19 0.52 -0.39 -0.55 8.37 7.77 2r5wA1 LEU 229 HA -0.10 0.15 0.70 -0.75 4.35 4.34 2r5wA1 LEU 229 HB2 -0.10 0.03 -0.03 -0.04 1.64 1.50 2r5wA1 LEU 229 HB3 -0.01 -0.06 -0.27 -0.04 1.64 1.26 2r5wA1 LEU 229 HG -0.07 0.08 -0.25 -0.04 1.64 1.36 2r5wA1 LEU 229 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 2r5wA1 LEU 229 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 2r5wA1 TRP 230 H 0.22 0.78 0.45 -0.55 7.97 8.86 2r5wA1 TRP 230 HA -0.03 0.33 0.99 -0.75 4.62 5.15 2r5wA1 TRP 230 HB2 0.01 0.03 0.13 -0.04 3.23 3.36 2r5wA1 TRP 230 HB3 0.00 -0.06 0.01 -0.04 3.23 3.14 2r5wA1 TRP 230 HD1 -0.00 0.10 0.12 -0.04 7.22 7.40 2r5wA1 TRP 230 HE1 -0.00 -0.01 -0.02 -0.04 10.20 10.13 2r5wA1 TRP 230 HE3 -0.03 0.02 -0.51 -0.04 7.59 7.02 2r5wA1 TRP 230 HZ2 -0.00 -0.00 -0.08 -0.04 7.44 7.31 2r5wA1 TRP 230 HZ3 -0.04 0.01 -0.38 -0.04 7.13 6.67 2r5wA1 TRP 230 HH2 -0.02 -0.01 -0.19 -0.04 7.19 6.94 2r5wA1 ALA 231 H 0.20 0.69 0.41 -0.55 8.40 9.16 2r5wA1 ALA 231 HA 0.15 -0.03 0.75 -0.75 4.34 4.46 2r5wA1 ALA 231 HB3 -0.10 0.02 -0.09 -0.04 1.41 1.20 2r5wA1 LEU 232 H 0.57 0.03 0.12 -0.55 8.37 8.54 2r5wA1 LEU 232 HA 0.06 0.25 0.77 -0.75 4.35 4.67 2r5wA1 LEU 232 HB2 -0.06 -0.11 0.01 -0.04 1.64 1.44 2r5wA1 LEU 232 HB3 -0.02 0.22 0.05 -0.04 1.64 1.85 2r5wA1 LEU 232 HG -0.04 -0.11 0.05 -0.04 1.64 1.49 2r5wA1 LEU 232 HD13 -0.22 -0.02 -0.18 -0.04 0.93 0.47 2r5wA1 LEU 232 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 2r5wA1 PRO 233 HA -0.02 0.08 0.58 -0.51 4.44 4.58 2r5wA1 PRO 233 HB2 -0.07 -0.03 -0.09 -0.04 2.28 2.05 2r5wA1 PRO 233 HB3 -0.06 0.05 0.04 -0.04 2.02 2.00 2r5wA1 PRO 233 HG2 -0.09 -0.02 0.16 -0.04 2.03 2.03 2r5wA1 PRO 233 HG3 -0.12 0.03 0.03 -0.04 2.03 1.92 2r5wA1 PRO 233 HD2 -0.03 0.27 0.44 -0.04 3.68 4.32 2r5wA1 PRO 233 HD3 -0.03 0.18 0.22 -0.04 3.65 3.97 2r5wA1 GLY 234 H -0.02 0.32 0.22 -0.55 8.43 8.40 2r5wA1 GLY 234 HA2 -0.02 -0.06 0.26 -0.51 4.01 3.68 2r5wA1 GLY 234 HA3 -0.00 0.19 0.52 -0.51 4.01 4.20 2r5wA1 GLY 235 H -0.04 0.43 0.28 -0.55 8.43 8.55 2r5wA1 GLY 235 HA2 -0.22 0.07 0.37 -0.51 4.01 3.73 2r5wA1 GLY 235 HA3 -0.03 0.04 0.44 -0.51 4.01 3.95 2r5wA1 PHE 236 H 0.16 0.14 0.14 -0.55 8.34 8.23 2r5wA1 PHE 236 HA 0.06 0.11 0.39 -0.75 4.62 4.44 2r5wA1 PHE 236 HB2 0.06 -0.05 0.10 -0.04 3.15 3.22 2r5wA1 PHE 236 HB3 0.08 0.15 0.01 -0.04 3.06 3.26 2r5wA1 PHE 236 HD2 0.06 0.03 0.04 -0.04 7.28 7.37 2r5wA1 PHE 236 HE2 -0.13 0.01 -0.06 -0.04 7.38 7.17 2r5wA1 PHE 236 HZ -0.24 0.01 -0.07 -0.04 7.32 6.98 2r5wA1 LEU 237 H 0.18 0.58 0.32 -0.55 8.37 8.90 2r5wA1 LEU 237 HA 0.09 -0.03 0.62 -0.75 4.35 4.27 2r5wA1 LEU 237 HB2 0.08 -0.01 -0.07 -0.04 1.64 1.60 2r5wA1 LEU 237 HB3 0.11 0.02 0.04 -0.04 1.64 1.76 2r5wA1 LEU 237 HG -0.02 -0.08 -0.10 -0.04 1.64 1.40 2r5wA1 LEU 237 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 2r5wA1 LEU 237 HD23 0.02 0.04 -0.14 -0.04 0.89 0.77 2r5wA1 GLU 238 H 0.08 0.07 0.14 -0.55 8.60 8.34 2r5wA1 GLU 238 HA 0.09 0.20 0.71 -0.75 4.29 4.54 2r5wA1 GLU 238 HB2 0.06 -0.05 0.06 -0.04 2.09 2.12 2r5wA1 GLU 238 HB3 0.06 -0.05 0.07 -0.04 1.99 2.03 2r5wA1 GLU 238 HG2 0.09 0.07 -0.02 -0.04 2.34 2.44 2r5wA1 GLU 238 HG3 0.07 0.00 -0.01 -0.04 2.34 2.36 2r5wA1 CYS 239 H 0.06 0.17 0.15 -0.55 8.50 8.33 2r5wA1 CYS 239 HA 0.05 0.14 0.24 -0.75 4.58 4.25 2r5wA1 CYS 239 HB2 0.05 -0.02 0.12 -0.04 2.97 3.07 2r5wA1 CYS 239 HB3 0.04 0.03 0.08 -0.04 2.97 3.08 2r5wA1 ASP 240 H 0.04 -0.02 -0.45 -0.55 8.40 7.42 2r5wA1 ASP 240 HA 0.03 0.29 0.90 -0.75 4.63 5.09 2r5wA1 ASP 240 HB2 0.02 0.02 0.12 -0.04 2.71 2.84 2r5wA1 ASP 240 HB3 0.03 0.01 -0.10 -0.04 2.70 2.59 2r5wA1 GLU 241 H 0.03 0.46 -0.16 -0.55 8.60 8.39 2r5wA1 GLU 241 HA 0.03 0.14 0.85 -0.75 4.29 4.56 2r5wA1 GLU 241 HB2 0.04 -0.06 0.03 -0.04 2.09 2.06 2r5wA1 GLU 241 HB3 0.04 0.00 -0.13 -0.04 1.99 1.87 2r5wA1 GLU 241 HG2 0.04 0.14 0.05 -0.04 2.34 2.53 2r5wA1 GLU 241 HG3 0.03 0.10 -0.22 -0.04 2.34 2.21 2r5wA1 THR 242 H 0.02 0.09 0.12 -0.55 8.28 7.97 2r5wA1 THR 242 HA -0.00 0.24 0.64 -0.75 4.39 4.51 2r5wA1 THR 242 HB -0.00 -0.00 0.16 -0.04 4.32 4.43 2r5wA1 THR 242 HG23 0.01 0.05 0.04 -0.04 1.22 1.28 2r5wA1 ILE 243 H -0.05 0.22 0.13 -0.55 8.25 8.00 2r5wA1 ILE 243 HA -0.05 0.12 0.46 -0.75 4.18 3.96 2r5wA1 ILE 243 HB -0.11 -0.03 0.12 -0.04 1.89 1.83 2r5wA1 ILE 243 HG12 -0.46 0.05 0.00 -0.04 1.49 1.04 2r5wA1 ILE 243 HG13 -0.18 0.02 0.03 -0.04 1.21 1.04 2r5wA1 ILE 243 HG23 -0.08 0.02 -0.20 -0.04 0.93 0.63 2r5wA1 ILE 243 HD13 -0.42 0.02 -0.01 -0.04 0.88 0.43 2r5wA1 ALA 244 H 0.00 0.10 -0.14 -0.55 8.40 7.82 2r5wA1 ALA 244 HA 0.06 0.12 0.36 -0.75 4.34 4.12 2r5wA1 ALA 244 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 2r5wA1 GLN 245 H 0.04 0.01 -0.32 -0.55 8.47 7.65 2r5wA1 GLN 245 HA 0.08 0.08 0.43 -0.75 4.36 4.19 2r5wA1 GLN 245 HB2 0.04 0.04 0.13 -0.04 2.15 2.31 2r5wA1 GLN 245 HB3 0.06 0.04 -0.05 -0.04 2.02 2.03 2r5wA1 GLN 245 HG2 0.07 0.05 0.04 -0.04 2.40 2.52 2r5wA1 GLN 245 HG3 0.06 -0.03 0.02 -0.04 2.39 2.39 2r5wA1 GLN 245 HE21 0.03 0.06 0.03 -0.04 6.97 7.05 2r5wA1 GLN 245 HE22 0.04 0.02 0.01 -0.04 7.69 7.72 2r5wA1 ALA 246 H 0.03 0.49 -0.22 -0.55 8.40 8.16 2r5wA1 ALA 246 HA 0.05 -0.01 0.33 -0.75 4.34 3.95 2r5wA1 ALA 246 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 2r5wA1 ILE 247 H 0.04 0.54 -0.19 -0.55 8.25 8.09 2r5wA1 ILE 247 HA 0.02 0.01 0.29 -0.75 4.18 3.74 2r5wA1 ILE 247 HB 0.11 0.13 0.10 -0.04 1.89 2.20 2r5wA1 ILE 247 HG12 0.08 0.04 0.11 -0.04 1.49 1.68 2r5wA1 ILE 247 HG13 0.05 0.19 0.07 -0.04 1.21 1.48 2r5wA1 ILE 247 HG23 0.21 0.00 -0.15 -0.04 0.93 0.95 2r5wA1 ILE 247 HD13 0.08 -0.05 -0.12 -0.04 0.88 0.75 2r5wA1 ILE 248 H -0.01 0.34 -0.33 -0.55 8.25 7.70 2r5wA1 ILE 248 HA -0.41 0.05 0.28 -0.75 4.18 3.34 2r5wA1 ILE 248 HB -0.00 0.15 0.11 -0.04 1.89 2.10 2r5wA1 ILE 248 HG12 0.02 0.14 0.01 -0.04 1.49 1.62 2r5wA1 ILE 248 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.11 2r5wA1 ILE 248 HG23 -0.36 -0.02 -0.11 -0.04 0.93 0.39 2r5wA1 ILE 248 HD13 -0.43 -0.00 -0.12 -0.04 0.88 0.28 2r5wA1 ARG 249 H 0.01 0.40 -0.14 -0.55 8.46 8.18 2r5wA1 ARG 249 HA 0.14 0.02 0.39 -0.75 4.34 4.13 2r5wA1 ARG 249 HB2 0.10 0.01 0.05 -0.04 1.90 2.02 2r5wA1 ARG 249 HB3 0.06 0.04 0.12 -0.04 1.80 1.98 2r5wA1 ARG 249 HG2 0.07 0.00 -0.30 -0.04 1.67 1.40 2r5wA1 ARG 249 HG3 0.10 -0.02 -0.00 -0.04 1.67 1.71 2r5wA1 ARG 249 HD2 0.07 0.01 -0.06 -0.04 3.22 3.19 2r5wA1 ARG 249 HD3 0.07 -0.02 -0.05 -0.04 3.22 3.18 2r5wA1 GLU 250 H -0.00 0.67 -0.13 -0.55 8.60 8.59 2r5wA1 GLU 250 HA 0.02 0.01 0.35 -0.75 4.29 3.91 2r5wA1 GLU 250 HB2 -0.02 0.12 -0.04 -0.04 2.09 2.11 2r5wA1 GLU 250 HB3 -0.01 -0.06 -0.22 -0.04 1.99 1.66 2r5wA1 GLU 250 HG2 0.03 0.04 -0.07 -0.04 2.34 2.30 2r5wA1 GLU 250 HG3 0.02 -0.05 -0.20 -0.04 2.34 2.06 2r5wA1 LEU 251 H -0.13 0.46 -0.31 -0.55 8.37 7.84 2r5wA1 LEU 251 HA -0.13 0.00 0.34 -0.75 4.35 3.82 2r5wA1 LEU 251 HB2 -0.25 0.05 0.05 -0.04 1.64 1.45 2r5wA1 LEU 251 HB3 -0.46 0.09 0.11 -0.04 1.64 1.34 2r5wA1 LEU 251 HG -0.42 -0.03 -0.31 -0.04 1.64 0.84 2r5wA1 LEU 251 HD13 -0.21 -0.01 -0.03 -0.04 0.93 0.64 2r5wA1 LEU 251 HD23 -0.63 -0.01 -0.12 -0.04 0.89 0.09 2r5wA1 PHE 252 H -0.17 0.58 -0.18 -0.55 8.34 8.02 2r5wA1 PHE 252 HA -0.08 -0.05 0.53 -0.75 4.62 4.26 2r5wA1 PHE 252 HB2 -0.06 0.08 0.16 -0.04 3.15 3.29 2r5wA1 PHE 252 HB3 -0.04 -0.02 -0.02 -0.04 3.06 2.94 2r5wA1 PHE 252 HD2 -0.15 -0.05 -0.05 -0.04 7.28 6.99 2r5wA1 PHE 252 HE2 -0.85 0.01 -0.04 -0.04 7.38 6.45 2r5wA1 PHE 252 HZ -0.29 -0.10 -0.37 -0.04 7.32 6.52 2r5wA1 GLU 253 H 0.10 0.63 0.00 -0.55 8.60 8.79 2r5wA1 GLU 253 HA 0.06 0.01 0.40 -0.75 4.29 4.00 2r5wA1 GLU 253 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 2r5wA1 GLU 253 HB3 0.03 -0.07 -0.06 -0.04 1.99 1.85 2r5wA1 GLU 253 HG2 0.05 -0.04 0.02 -0.04 2.34 2.33 2r5wA1 GLU 253 HG3 0.08 0.11 0.06 -0.04 2.34 2.55 2r5wA1 GLU 254 H 0.00 0.50 -0.30 -0.55 8.60 8.26 2r5wA1 GLU 254 HA -0.01 0.25 0.73 -0.75 4.29 4.50 2r5wA1 GLU 254 HB2 -0.04 0.05 0.07 -0.04 2.09 2.14 2r5wA1 GLU 254 HB3 -0.04 -0.05 0.08 -0.04 1.99 1.95 2r5wA1 GLU 254 HG2 -0.01 -0.08 -0.01 -0.04 2.34 2.20 2r5wA1 GLU 254 HG3 -0.00 0.03 -0.03 -0.04 2.34 2.29 2r5wA1 THR 255 H -0.00 0.28 -0.05 -0.55 8.28 7.96 2r5wA1 THR 255 HA -0.04 0.20 0.85 -0.75 4.39 4.65 2r5wA1 THR 255 HB -0.14 -0.07 -0.02 -0.04 4.32 4.04 2r5wA1 THR 255 HG23 -0.11 0.00 -0.15 -0.04 1.22 0.92 2r5wA1 ASN 256 H 0.06 0.42 0.12 -0.55 8.53 8.58 2r5wA1 ASN 256 HA 0.09 0.05 0.35 -0.75 4.76 4.49 2r5wA1 ASN 256 HB2 0.02 0.11 -0.21 -0.04 2.88 2.76 2r5wA1 ASN 256 HB3 0.02 -0.10 0.13 -0.04 2.79 2.81 2r5wA1 ASN 256 HD21 0.01 -0.09 -0.16 -0.04 7.03 6.75 2r5wA1 ASN 256 HD22 0.01 0.50 -0.31 -0.04 7.74 7.90 2r5wA1 ILE 257 H 0.11 0.00 -0.30 -0.55 8.25 7.52 2r5wA1 ILE 257 HA 0.08 0.27 0.24 -0.75 4.18 4.01 2r5wA1 ILE 257 HB -0.05 -0.00 -0.07 -0.04 1.89 1.72 2r5wA1 ILE 257 HG12 0.07 -0.06 -0.39 -0.04 1.49 1.07 2r5wA1 ILE 257 HG13 0.19 0.12 -0.16 -0.04 1.21 1.32 2r5wA1 ILE 257 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 2r5wA1 ILE 257 HD13 0.11 -0.02 -0.16 -0.04 0.88 0.77 2r5wA1 ASN 258 H 0.11 0.53 0.15 -0.55 8.53 8.77 2r5wA1 ASN 258 HA 0.06 0.13 0.55 -0.75 4.76 4.74 2r5wA1 ASN 258 HB2 0.07 0.11 0.13 -0.04 2.88 3.15 2r5wA1 ASN 258 HB3 0.10 -0.17 0.28 -0.04 2.79 2.96 2r5wA1 ASN 258 HD21 0.07 -0.02 0.01 -0.04 7.03 7.05 2r5wA1 ASN 258 HD22 0.08 -0.07 0.09 -0.04 7.74 7.80 2r5wA1 LEU 259 H 0.14 0.72 0.11 -0.55 8.37 8.80 2r5wA1 LEU 259 HA 0.08 0.07 0.63 -0.75 4.35 4.37 2r5wA1 LEU 259 HB2 0.02 0.02 -0.18 -0.04 1.64 1.47 2r5wA1 LEU 259 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.49 2r5wA1 LEU 259 HG -0.19 0.03 -0.48 -0.04 1.64 0.95 2r5wA1 LEU 259 HD13 -0.54 -0.00 -0.18 -0.04 0.93 0.17 2r5wA1 LEU 259 HD23 -0.72 0.01 0.03 -0.04 0.89 0.17 2r5wA1 THR 260 H 0.13 0.07 0.12 -0.55 8.28 8.06 2r5wA1 THR 260 HA 0.11 0.27 0.68 -0.75 4.39 4.69 2r5wA1 THR 260 HB 0.15 -0.06 0.17 -0.04 4.32 4.54 2r5wA1 THR 260 HG23 0.10 0.05 0.01 -0.04 1.22 1.34 2r5wA1 HIS 261 H 0.38 0.20 0.16 -0.55 8.41 8.60 2r5wA1 HIS 261 HA 0.24 0.15 0.43 -0.75 4.63 4.69 2r5wA1 HIS 261 HB2 0.10 -0.04 0.12 -0.04 3.26 3.41 2r5wA1 HIS 261 HB3 0.12 0.04 -0.02 -0.04 3.20 3.31 2r5wA1 HIS 261 HD2 -0.01 -0.03 0.09 -0.04 6.97 6.97 2r5wA1 HIS 261 HE1 0.21 0.01 -0.05 -0.04 7.75 7.89 2r5wA1 GLU 262 H 0.20 0.09 -0.08 -0.55 8.60 8.26 2r5wA1 GLU 262 HA 0.12 0.13 0.50 -0.75 4.29 4.29 2r5wA1 GLU 262 HB2 0.11 0.01 0.09 -0.04 2.09 2.25 2r5wA1 GLU 262 HB3 0.12 -0.01 0.01 -0.04 1.99 2.07 2r5wA1 GLU 262 HG2 0.08 0.02 -0.05 -0.04 2.34 2.36 2r5wA1 GLU 262 HG3 0.08 0.03 0.03 -0.04 2.34 2.43 2r5wA1 GLN 263 H 0.16 0.01 -0.22 -0.55 8.47 7.88 2r5wA1 GLN 263 HA 0.16 0.10 0.48 -0.75 4.36 4.34 2r5wA1 GLN 263 HB2 0.16 0.02 0.11 -0.04 2.15 2.39 2r5wA1 GLN 263 HB3 0.23 0.09 0.04 -0.04 2.02 2.34 2r5wA1 GLN 263 HG2 0.30 0.08 0.05 -0.04 2.40 2.79 2r5wA1 GLN 263 HG3 0.19 -0.10 0.06 -0.04 2.39 2.50 2r5wA1 GLN 263 HE21 0.43 0.06 0.04 -0.04 6.97 7.45 2r5wA1 GLN 263 HE22 0.41 0.02 0.03 -0.04 7.69 8.11 2r5wA1 LEU 264 H 0.13 0.34 -0.38 -0.55 8.37 7.91 2r5wA1 LEU 264 HA 0.15 0.05 0.30 -0.75 4.35 4.10 2r5wA1 LEU 264 HB2 -0.06 0.07 0.10 -0.04 1.64 1.71 2r5wA1 LEU 264 HB3 -0.29 -0.02 -0.07 -0.04 1.64 1.21 2r5wA1 LEU 264 HG 0.01 -0.06 -0.16 -0.04 1.64 1.39 2r5wA1 LEU 264 HD13 -0.39 0.01 -0.18 -0.04 0.93 0.33 2r5wA1 LEU 264 HD23 -0.32 -0.00 -0.14 -0.04 0.89 0.39 2r5wA1 ALA 265 H 0.12 0.48 -0.05 -0.55 8.40 8.40 2r5wA1 ALA 265 HA 0.15 0.01 0.43 -0.75 4.34 4.18 2r5wA1 ALA 265 HB3 0.10 -0.01 0.11 -0.04 1.41 1.56 2r5wA1 ILE 266 H 0.06 0.49 -0.20 -0.55 8.25 8.05 2r5wA1 ILE 266 HA 0.00 0.07 0.55 -0.75 4.18 4.05 2r5wA1 ILE 266 HB 0.02 0.02 0.13 -0.04 1.89 2.03 2r5wA1 ILE 266 HG12 0.04 -0.02 0.02 -0.04 1.49 1.49 2r5wA1 ILE 266 HG13 0.05 0.04 0.05 -0.04 1.21 1.31 2r5wA1 ILE 266 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2r5wA1 ILE 266 HD13 0.08 -0.04 -0.06 -0.04 0.88 0.82 2r5wA1 ALA 267 H -0.10 0.43 -0.11 -0.55 8.40 8.06 2r5wA1 ALA 267 HA -0.32 0.09 0.56 -0.75 4.34 3.92 2r5wA1 ALA 267 HB3 -0.72 -0.05 0.03 -0.04 1.41 0.63 2r5wA1 LYS 268 H 0.01 0.25 -0.53 -0.55 8.42 7.60 2r5wA1 LYS 268 HA -0.40 0.04 0.54 -0.75 4.32 3.75 2r5wA1 LYS 268 HB2 0.06 0.02 0.09 -0.04 1.87 2.01 2r5wA1 LYS 268 HB3 -0.06 0.07 0.13 -0.04 1.79 1.88 2r5wA1 LYS 268 HG2 -0.30 -0.03 -0.19 -0.04 1.46 0.90 2r5wA1 LYS 268 HG3 -0.95 -0.02 0.01 -0.04 1.46 0.46 2r5wA1 LYS 268 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2r5wA1 LYS 268 HD3 -0.07 -0.00 -0.08 -0.04 1.68 1.48 2r5wA1 LYS 268 HE2 -0.15 -0.01 -0.20 -0.04 2.99 2.60 2r5wA1 LYS 268 HE3 -0.23 -0.03 -0.04 -0.04 2.99 2.65 2r5wA1 ARG 269 H -0.30 0.58 0.48 -0.55 8.46 8.67 2r5wA1 ARG 269 HA -0.10 0.15 0.72 -0.75 4.34 4.36 2r5wA1 ARG 269 HB2 -0.14 -0.11 0.10 -0.04 1.90 1.71 2r5wA1 ARG 269 HB3 -0.08 0.21 0.04 -0.04 1.80 1.92 2r5wA1 ARG 269 HG2 -0.11 0.13 0.04 -0.04 1.67 1.70 2r5wA1 ARG 269 HG3 -0.07 -0.14 -0.04 -0.04 1.67 1.38 2r5wA1 ARG 269 HD2 -0.05 0.12 0.15 -0.04 3.22 3.40 2r5wA1 ARG 269 HD3 -0.07 0.04 0.06 -0.04 3.22 3.21 2r5wA1 CYS 270 H -0.23 0.22 0.35 -0.55 8.50 8.30 2r5wA1 CYS 270 HA -0.10 0.11 0.46 -0.75 4.58 4.30 2r5wA1 CYS 270 HB2 -0.07 -0.05 0.14 -0.04 2.97 2.95 2r5wA1 CYS 270 HB3 -0.07 0.28 -0.14 -0.04 2.97 2.99 2r5wA1 GLU 271 H -0.07 0.33 0.16 -0.55 8.60 8.47 2r5wA1 GLU 271 HA -0.05 0.35 0.88 -0.75 4.29 4.72 2r5wA1 GLU 271 HB2 -0.06 -0.01 -0.22 -0.04 2.09 1.77 2r5wA1 GLU 271 HB3 -0.02 -0.00 0.09 -0.04 1.99 2.01 2r5wA1 GLU 271 HG2 0.06 -0.00 -0.24 -0.04 2.34 2.12 2r5wA1 GLU 271 HG3 0.02 0.01 -0.27 -0.04 2.34 2.07 2r5wA1 LYS 272 H 0.01 0.61 0.29 -0.55 8.42 8.78 2r5wA1 LYS 272 HA -0.16 0.22 0.99 -0.75 4.32 4.61 2r5wA1 LYS 272 HB2 -0.17 -0.03 -0.04 -0.04 1.87 1.58 2r5wA1 LYS 272 HB3 -0.46 0.02 0.07 -0.04 1.79 1.38 2r5wA1 LYS 272 HG2 -0.08 0.01 -0.36 -0.04 1.46 0.99 2r5wA1 LYS 272 HG3 0.00 -0.00 -0.13 -0.04 1.46 1.29 2r5wA1 LYS 272 HD2 -0.03 -0.02 -0.13 -0.04 1.69 1.47 2r5wA1 LYS 272 HD3 -0.17 -0.01 -0.02 -0.04 1.68 1.43 2r5wA1 LYS 272 HE2 -0.05 0.02 -0.13 -0.04 2.99 2.78 2r5wA1 LYS 272 HE3 -0.05 0.04 -0.07 -0.04 2.99 2.87 2r5wA1 VAL 273 H -0.41 0.19 0.17 -0.55 8.24 7.64 2r5wA1 VAL 273 HA -0.36 0.25 0.81 -0.75 4.13 4.08 2r5wA1 VAL 273 HB -0.28 -0.02 0.10 -0.04 2.12 1.88 2r5wA1 VAL 273 HG13 -0.31 -0.01 -0.21 -0.04 0.97 0.40 2r5wA1 VAL 273 HG23 -0.21 0.01 -0.06 -0.04 0.95 0.64 2r5wA1 PHE 274 H -0.06 0.76 0.32 -0.55 8.34 8.81 2r5wA1 PHE 274 HA -0.26 0.10 0.93 -0.75 4.62 4.63 2r5wA1 PHE 274 HB2 -0.10 0.01 0.14 -0.04 3.15 3.17 2r5wA1 PHE 274 HB3 -0.18 -0.09 0.04 -0.04 3.06 2.78 2r5wA1 PHE 274 HD2 -0.89 0.02 -0.11 -0.04 7.28 6.27 2r5wA1 PHE 274 HE2 -0.24 0.01 -0.12 -0.04 7.38 7.00 2r5wA1 PHE 274 HZ -0.16 0.03 -0.10 -0.04 7.32 7.06 2r5wA1 ASP 275 H 0.39 0.08 0.10 -0.55 8.40 8.43 2r5wA1 ASP 275 HA 0.09 0.24 0.77 -0.75 4.63 4.98 2r5wA1 ASP 275 HB2 0.01 0.05 0.04 -0.04 2.71 2.76 2r5wA1 ASP 275 HB3 -0.02 -0.01 -0.27 -0.04 2.70 2.36 2r5wA1 TYR 276 H 0.58 -0.04 0.04 -0.55 8.29 8.32 2r5wA1 TYR 276 HA -0.11 0.17 0.61 -0.75 4.56 4.47 2r5wA1 TYR 276 HB2 -0.43 0.03 0.09 -0.04 3.06 2.71 2r5wA1 TYR 276 HB3 -0.13 -0.04 0.09 -0.04 2.98 2.87 2r5wA1 TYR 276 HD2 -0.57 0.05 -0.07 -0.04 7.15 6.53 2r5wA1 TYR 276 HE2 -0.64 0.10 -0.14 -0.04 6.85 6.12 2r5wA1 PRO 277 HA -0.20 0.11 0.37 -0.51 4.44 4.21 2r5wA1 PRO 277 HB2 -0.40 -0.03 0.08 -0.04 2.28 1.88 2r5wA1 PRO 277 HB3 -0.21 0.05 0.10 -0.04 2.02 1.92 2r5wA1 PRO 277 HG2 -0.23 0.02 0.10 -0.04 2.03 1.88 2r5wA1 PRO 277 HG3 -0.16 0.13 0.12 -0.04 2.03 2.07 2r5wA1 PRO 277 HD2 -0.63 0.02 0.22 -0.04 3.68 3.25 2r5wA1 PRO 277 HD3 -0.17 0.21 0.35 -0.04 3.65 4.00 2r5wA1 ASP 278 H -1.28 0.05 -0.25 -0.55 8.40 6.38 2r5wA1 ASP 278 HA -0.18 0.32 0.81 -0.75 4.63 4.83 2r5wA1 ASP 278 HB2 -0.28 -0.04 -0.03 -0.04 2.71 2.32 2r5wA1 ASP 278 HB3 -0.11 0.03 0.06 -0.04 2.70 2.65 2r5wA1 ARG 279 H -0.12 0.51 -0.39 -0.55 8.46 7.91 2r5wA1 ARG 279 HA 0.18 -0.02 0.39 -0.75 4.34 4.14 2r5wA1 ARG 279 HB2 0.26 -0.14 0.04 -0.04 1.90 2.01 2r5wA1 ARG 279 HB3 0.31 -0.12 0.07 -0.04 1.80 2.02 2r5wA1 ARG 279 HG2 0.08 0.26 0.08 -0.04 1.67 2.04 2r5wA1 ARG 279 HG3 0.12 -0.03 -0.07 -0.04 1.67 1.65 2r5wA1 ARG 279 HD2 0.35 -0.27 -0.10 -0.04 3.22 3.16 2r5wA1 ARG 279 HD3 0.17 0.33 0.06 -0.04 3.22 3.75 2r5wA1 SER 280 H 0.03 0.25 -0.19 -0.55 8.46 8.01 2r5wA1 SER 280 HA 0.05 0.14 1.00 -0.75 4.49 4.93 2r5wA1 SER 280 HB2 0.05 0.00 -0.10 -0.04 3.95 3.87 2r5wA1 SER 280 HB3 0.06 0.18 0.08 -0.04 3.93 4.20 2r5wA1 VAL 281 H 0.03 0.11 0.12 -0.55 8.24 7.96 2r5wA1 VAL 281 HA 0.04 0.16 0.45 -0.75 4.13 4.02 2r5wA1 VAL 281 HB 0.04 0.05 0.09 -0.04 2.12 2.27 2r5wA1 VAL 281 HG13 0.04 -0.02 0.03 -0.04 0.97 0.98 2r5wA1 VAL 281 HG23 0.03 0.00 -0.00 -0.04 0.95 0.94 2r5wA1 ARG 282 H 0.03 0.02 -0.25 -0.55 8.46 7.70 2r5wA1 ARG 282 HA 0.00 0.06 0.33 -0.75 4.34 3.99 2r5wA1 ARG 282 HB2 -0.06 -0.11 0.04 -0.04 1.90 1.73 2r5wA1 ARG 282 HB3 -0.03 0.08 -0.15 -0.04 1.80 1.66 2r5wA1 ARG 282 HG2 -1.06 0.06 -0.02 -0.04 1.67 0.60 2r5wA1 ARG 282 HG3 -0.47 -0.03 -0.02 -0.04 1.67 1.11 2r5wA1 ARG 282 HD2 -0.72 0.03 -0.06 -0.04 3.22 2.43 2r5wA1 ARG 282 HD3 -0.21 0.03 -0.03 -0.04 3.22 2.97 2r5wA1 GLY 283 H 0.09 0.26 -0.35 -0.55 8.43 7.88 2r5wA1 GLY 283 HA2 0.08 0.02 0.30 -0.51 4.01 3.90 2r5wA1 GLY 283 HA3 0.24 0.19 0.37 -0.51 4.01 4.30 2r5wA1 ARG 284 H -0.04 0.20 0.08 -0.55 8.46 8.14 2r5wA1 ARG 284 HA -0.01 0.16 0.45 -0.75 4.34 4.19 2r5wA1 ARG 284 HB2 -0.08 -0.01 0.11 -0.04 1.90 1.88 2r5wA1 ARG 284 HB3 -0.11 -0.03 0.15 -0.04 1.80 1.77 2r5wA1 ARG 284 HG2 -0.08 0.15 0.10 -0.04 1.67 1.81 2r5wA1 ARG 284 HG3 -0.09 -0.05 0.03 -0.04 1.67 1.52 2r5wA1 ARG 284 HD2 -0.06 -0.04 -0.10 -0.04 3.22 2.98 2r5wA1 ARG 284 HD3 -0.02 0.02 -0.53 -0.04 3.22 2.65 2r5wA1 THR 285 H 0.05 0.22 0.24 -0.55 8.28 8.24 2r5wA1 THR 285 HA 0.17 0.25 0.83 -0.75 4.39 4.88 2r5wA1 THR 285 HB 0.08 -0.09 0.04 -0.04 4.32 4.31 2r5wA1 THR 285 HG23 0.05 -0.02 -0.33 -0.04 1.22 0.88 2r5wA1 ILE 286 H 0.09 0.80 0.32 -0.55 8.25 8.91 2r5wA1 ILE 286 HA 0.06 0.22 0.94 -0.75 4.18 4.64 2r5wA1 ILE 286 HB 0.07 0.03 0.18 -0.04 1.89 2.12 2r5wA1 ILE 286 HG12 -0.00 -0.03 -0.05 -0.04 1.49 1.37 2r5wA1 ILE 286 HG13 0.01 -0.06 -0.26 -0.04 1.21 0.87 2r5wA1 ILE 286 HG23 -0.11 -0.02 -0.20 -0.04 0.93 0.55 2r5wA1 ILE 286 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 2r5wA1 SER 287 H 0.08 0.53 0.28 -0.55 8.46 8.80 2r5wA1 SER 287 HA 0.12 0.34 1.02 -0.75 4.49 5.22 2r5wA1 SER 287 HB2 0.07 -0.01 -0.20 -0.04 3.95 3.77 2r5wA1 SER 287 HB3 0.10 -0.07 -0.07 -0.04 3.93 3.85 2r5wA1 HIS 288 H 0.30 0.62 0.32 -0.55 8.41 9.10 2r5wA1 HIS 288 HA 0.04 0.26 0.95 -0.75 4.63 5.13 2r5wA1 HIS 288 HB2 0.03 -0.04 0.16 -0.04 3.26 3.37 2r5wA1 HIS 288 HB3 0.01 -0.01 -0.06 -0.04 3.20 3.10 2r5wA1 HIS 288 HD2 0.03 0.23 -0.00 -0.04 6.97 7.18 2r5wA1 HIS 288 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.63 2r5wA1 VAL 289 H 0.14 0.75 0.27 -0.55 8.24 8.84 2r5wA1 VAL 289 HA 0.07 0.26 0.95 -0.75 4.13 4.65 2r5wA1 VAL 289 HB 0.21 -0.03 0.03 -0.04 2.12 2.29 2r5wA1 VAL 289 HG13 -0.05 0.00 -0.33 -0.04 0.97 0.55 2r5wA1 VAL 289 HG23 -0.03 -0.00 -0.29 -0.04 0.95 0.59 2r5wA1 GLY 290 H 0.09 0.51 0.38 -0.55 8.43 8.87 2r5wA1 GLY 290 HA2 -0.13 0.26 1.07 -0.51 4.01 4.70 2r5wA1 GLY 290 HA3 -0.11 0.00 0.39 -0.51 4.01 3.78 2r5wA1 LEU 291 H -0.32 0.70 0.40 -0.55 8.37 8.60 2r5wA1 LEU 291 HA -0.05 0.20 0.93 -0.75 4.35 4.67 2r5wA1 LEU 291 HB2 -0.07 -0.03 -0.04 -0.04 1.64 1.45 2r5wA1 LEU 291 HB3 -0.15 -0.07 0.15 -0.04 1.64 1.53 2r5wA1 LEU 291 HG -0.08 0.01 -0.34 -0.04 1.64 1.19 2r5wA1 LEU 291 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2r5wA1 LEU 291 HD23 -0.04 0.02 -0.27 -0.04 0.89 0.56 2r5wA1 PHE 292 H 0.18 0.83 0.36 -0.55 8.34 9.15 2r5wA1 PHE 292 HA -0.06 0.29 0.74 -0.75 4.62 4.84 2r5wA1 PHE 292 HB2 0.07 -0.10 0.05 -0.04 3.15 3.13 2r5wA1 PHE 292 HB3 0.02 0.04 -0.10 -0.04 3.06 2.97 2r5wA1 PHE 292 HD2 -0.03 0.19 -0.22 -0.04 7.28 7.18 2r5wA1 PHE 292 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.15 2r5wA1 PHE 292 HZ -0.04 -0.04 -0.12 -0.04 7.32 7.07 2r5wA1 VAL 293 H -0.09 0.73 0.25 -0.55 8.24 8.58 2r5wA1 VAL 293 HA 0.11 0.14 1.03 -0.75 4.13 4.66 2r5wA1 VAL 293 HB -0.05 0.09 0.13 -0.04 2.12 2.25 2r5wA1 VAL 293 HG13 0.03 -0.04 -0.15 -0.04 0.97 0.77 2r5wA1 VAL 293 HG23 0.00 -0.02 -0.19 -0.04 0.95 0.70 2r5wA1 PHE 294 H 0.28 0.78 0.26 -0.55 8.34 9.11 2r5wA1 PHE 294 HA 0.00 0.14 0.73 -0.75 4.62 4.74 2r5wA1 PHE 294 HB2 -0.14 -0.02 0.27 -0.04 3.15 3.22 2r5wA1 PHE 294 HB3 -0.06 0.07 0.01 -0.04 3.06 3.03 2r5wA1 PHE 294 HD2 -0.32 0.06 -0.08 -0.04 7.28 6.89 2r5wA1 PHE 294 HE2 -0.37 -0.05 -0.11 -0.04 7.38 6.82 2r5wA1 PHE 294 HZ -0.24 -0.09 -0.34 -0.04 7.32 6.61 2r5wA1 ASP 295 H 0.08 0.23 0.02 -0.55 8.40 8.18 2r5wA1 ASP 295 HA 0.07 0.01 0.28 -0.75 4.63 4.23 2r5wA1 ASP 295 HB2 0.08 -0.01 0.11 -0.04 2.71 2.85 2r5wA1 ASP 295 HB3 0.06 0.01 -0.00 -0.04 2.70 2.72 2r5wA1 GLN 296 H 0.20 0.20 -0.08 -0.55 8.47 8.25 2r5wA1 GLN 296 HA 0.13 0.09 0.57 -0.75 4.36 4.39 2r5wA1 GLN 296 HB2 0.09 0.05 -0.04 -0.04 2.15 2.20 2r5wA1 GLN 296 HB3 0.07 0.08 0.11 -0.04 2.02 2.24 2r5wA1 GLN 296 HG2 0.08 -0.06 -0.28 -0.04 2.40 2.10 2r5wA1 GLN 296 HG3 0.10 -0.01 -0.06 -0.04 2.39 2.38 2r5wA1 GLN 296 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 2r5wA1 GLN 296 HE22 0.04 -0.02 -0.05 -0.04 7.69 7.62 2r5wA1 TRP 297 H 0.17 0.36 0.15 -0.55 7.97 8.09 2r5wA1 TRP 297 HA -0.01 0.12 0.54 -0.75 4.62 4.52 2r5wA1 TRP 297 HB2 -0.12 -0.07 -0.17 -0.04 3.23 2.84 2r5wA1 TRP 297 HB3 -0.19 0.18 -0.02 -0.04 3.23 3.16 2r5wA1 TRP 297 HD1 -0.19 0.22 0.02 -0.04 7.22 7.23 2r5wA1 TRP 297 HE1 -0.11 0.02 0.04 -0.04 10.20 10.10 2r5wA1 TRP 297 HE3 0.16 0.23 0.24 -0.04 7.59 8.18 2r5wA1 TRP 297 HZ2 0.01 -0.04 0.05 -0.04 7.44 7.42 2r5wA1 TRP 297 HZ3 0.22 -0.00 0.06 -0.04 7.13 7.37 2r5wA1 TRP 297 HH2 0.15 -0.05 0.04 -0.04 7.19 7.29 2r5wA1 PRO 298 HA -0.13 0.06 0.45 -0.51 4.44 4.31 2r5wA1 PRO 298 HB2 -0.25 0.03 -0.02 -0.04 2.28 2.00 2r5wA1 PRO 298 HB3 -0.19 0.02 0.09 -0.04 2.02 1.90 2r5wA1 PRO 298 HG2 -0.55 0.04 0.07 -0.04 2.03 1.55 2r5wA1 PRO 298 HG3 -0.37 0.03 0.07 -0.04 2.03 1.72 2r5wA1 PRO 298 HD2 -1.75 0.13 0.20 -0.04 3.68 2.22 2r5wA1 PRO 298 HD3 -0.84 0.11 0.16 -0.04 3.65 3.03 2r5wA1 SER 299 H -0.01 0.27 -0.24 -0.55 8.46 7.94 2r5wA1 SER 299 HA -0.07 0.11 0.44 -0.75 4.49 4.21 2r5wA1 SER 299 HB2 -0.05 0.00 0.06 -0.04 3.95 3.92 2r5wA1 SER 299 HB3 -0.05 0.09 -0.17 -0.04 3.93 3.75 2r5wA1 LEU 300 H -0.19 0.12 0.05 -0.55 8.37 7.81 2r5wA1 LEU 300 HA -0.65 0.09 0.54 -0.75 4.35 3.58 2r5wA1 LEU 300 HB2 -0.32 -0.03 0.09 -0.04 1.64 1.33 2r5wA1 LEU 300 HB3 -1.33 0.08 -0.02 -0.04 1.64 0.33 2r5wA1 LEU 300 HG -0.47 -0.07 -0.03 -0.04 1.64 1.04 2r5wA1 LEU 300 HD13 -0.58 -0.00 -0.02 -0.04 0.93 0.29 2r5wA1 LEU 300 HD23 -1.03 0.01 -0.12 -0.04 0.89 -0.29 2r5wA1 PRO 301 HA 0.11 -0.00 0.42 -0.51 4.44 4.46 2r5wA1 PRO 301 HB2 0.30 -0.01 -0.10 -0.04 2.28 2.43 2r5wA1 PRO 301 HB3 0.06 0.13 -0.01 -0.04 2.02 2.16 2r5wA1 PRO 301 HG2 -0.39 -0.01 -0.05 -0.04 2.03 1.54 2r5wA1 PRO 301 HG3 -0.33 0.05 0.03 -0.04 2.03 1.74 2r5wA1 PRO 301 HD2 -0.87 0.05 0.10 -0.04 3.68 2.92 2r5wA1 PRO 301 HD3 -0.43 0.21 0.24 -0.04 3.65 3.63 2r5wA1 GLU 302 H 0.12 0.07 0.18 -0.55 8.60 8.42 2r5wA1 GLU 302 HA 0.14 0.06 0.52 -0.75 4.29 4.26 2r5wA1 GLU 302 HB2 0.08 -0.05 0.13 -0.04 2.09 2.21 2r5wA1 GLU 302 HB3 0.07 0.08 -0.02 -0.04 1.99 2.07 2r5wA1 GLU 302 HG2 0.05 0.01 0.04 -0.04 2.34 2.39 2r5wA1 GLU 302 HG3 0.07 0.04 0.07 -0.04 2.34 2.48 2r5wA1 ILE 303 H 0.11 0.22 0.20 -0.55 8.25 8.23 2r5wA1 ILE 303 HA 0.04 0.26 0.61 -0.75 4.18 4.34 2r5wA1 ILE 303 HB -0.10 0.01 -0.11 -0.04 1.89 1.64 2r5wA1 ILE 303 HG12 0.18 0.07 -0.03 -0.04 1.49 1.66 2r5wA1 ILE 303 HG13 0.03 0.00 -0.02 -0.04 1.21 1.18 2r5wA1 ILE 303 HG23 -0.13 0.01 -0.30 -0.04 0.93 0.46 2r5wA1 ILE 303 HD13 -0.37 -0.03 -0.27 -0.04 0.88 0.17 2r5wA1 ASN 304 H 0.00 0.87 0.04 -0.55 8.53 8.90 2r5wA1 ASN 304 HA 0.01 0.03 0.71 -0.75 4.76 4.77 2r5wA1 ASN 304 HB2 0.02 0.00 -0.07 -0.04 2.88 2.79 2r5wA1 ASN 304 HB3 0.01 0.04 -0.08 -0.04 2.79 2.72 2r5wA1 ASN 304 HD21 0.03 -0.06 -0.16 -0.04 7.03 6.81 2r5wA1 ASN 304 HD22 0.03 0.04 -0.25 -0.04 7.74 7.52 2r5wA1 ALA 305 H -0.00 0.04 0.03 -0.55 8.40 7.92 2r5wA1 ALA 305 HA -0.02 0.27 0.34 -0.75 4.34 4.16 2r5wA1 ALA 305 HB3 -0.03 -0.01 -0.29 -0.04 1.41 1.04 2r5wA1 ALA 306 H -0.02 0.44 0.30 -0.55 8.40 8.58 2r5wA1 ALA 306 HA -0.01 0.08 0.56 -0.75 4.34 4.21 2r5wA1 ALA 306 HB3 0.00 0.05 0.02 -0.04 1.41 1.44 2r5wA1 ASP 307 H -0.01 0.09 0.16 -0.55 8.40 8.09 2r5wA1 ASP 307 HA -0.00 0.01 0.36 -0.75 4.63 4.24 2r5wA1 ASP 307 HB2 0.01 0.07 -0.06 -0.04 2.71 2.69 2r5wA1 ASP 307 HB3 0.00 -0.01 0.10 -0.04 2.70 2.76 2r5wA1 ASP 308 H -0.01 0.11 0.21 -0.55 8.40 8.16 2r5wA1 ASP 308 HA -0.04 0.13 0.43 -0.75 4.63 4.39 2r5wA1 ASP 308 HB2 -0.05 -0.05 0.20 -0.04 2.71 2.77 2r5wA1 ASP 308 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 2r5wA1 ALA 309 H -0.04 0.51 -0.31 -0.55 8.40 8.00 2r5wA1 ALA 309 HA -0.11 0.14 1.06 -0.75 4.34 4.67 2r5wA1 ALA 309 HB3 -0.06 0.03 0.17 -0.04 1.41 1.51 2r5wA1 LYS 310 H -0.16 0.55 0.27 -0.55 8.42 8.51 2r5wA1 LYS 310 HA -0.08 0.21 0.78 -0.75 4.32 4.48 2r5wA1 LYS 310 HB2 -0.10 -0.03 0.04 -0.04 1.87 1.74 2r5wA1 LYS 310 HB3 -0.12 -0.03 -0.05 -0.04 1.79 1.56 2r5wA1 LYS 310 HG2 -0.22 0.03 -0.46 -0.04 1.46 0.77 2r5wA1 LYS 310 HG3 -0.22 -0.03 -0.29 -0.04 1.46 0.89 2r5wA1 LYS 310 HD2 -0.14 -0.00 -0.06 -0.04 1.69 1.45 2r5wA1 LYS 310 HD3 -0.20 0.04 -0.13 -0.04 1.68 1.35 2r5wA1 LYS 310 HE2 -0.15 -0.02 -0.14 -0.04 2.99 2.64 2r5wA1 LYS 310 HE3 -0.10 -0.01 -0.07 -0.04 2.99 2.78 2r5wA1 ASP 311 H -0.18 0.29 0.25 -0.55 8.40 8.22 2r5wA1 ASP 311 HA -0.01 0.14 0.45 -0.75 4.63 4.46 2r5wA1 ASP 311 HB2 -0.08 0.06 -0.10 -0.04 2.71 2.55 2r5wA1 ASP 311 HB3 -0.17 -0.07 -0.02 -0.04 2.70 2.40 2r5wA1 VAL 312 H 0.08 0.33 0.19 -0.55 8.24 8.29 2r5wA1 VAL 312 HA 0.12 0.25 0.80 -0.75 4.13 4.55 2r5wA1 VAL 312 HB -0.03 0.10 -0.11 -0.04 2.12 2.03 2r5wA1 VAL 312 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 2r5wA1 VAL 312 HG23 -0.16 -0.00 -0.10 -0.04 0.95 0.64 2r5wA1 LYS 313 H 0.03 0.70 0.32 -0.55 8.42 8.92 2r5wA1 LYS 313 HA -0.02 0.09 0.65 -0.75 4.32 4.28 2r5wA1 LYS 313 HB2 -0.10 -0.03 -0.13 -0.04 1.87 1.57 2r5wA1 LYS 313 HB3 -0.08 0.06 -0.20 -0.04 1.79 1.53 2r5wA1 LYS 313 HG2 0.07 0.01 0.10 -0.04 1.46 1.59 2r5wA1 LYS 313 HG3 0.19 0.08 -0.26 -0.04 1.46 1.43 2r5wA1 LYS 313 HD2 -0.21 -0.03 -0.13 -0.04 1.69 1.28 2r5wA1 LYS 313 HD3 -0.10 0.00 -0.06 -0.04 1.68 1.47 2r5wA1 LYS 313 HE2 0.09 0.01 0.00 -0.04 2.99 3.04 2r5wA1 LYS 313 HE3 0.23 -0.01 -0.04 -0.04 2.99 3.13 2r5wA1 TRP 314 H 0.16 0.17 0.11 -0.55 7.97 7.86 2r5wA1 TRP 314 HA 0.04 0.23 0.70 -0.75 4.62 4.83 2r5wA1 TRP 314 HB2 -0.03 -0.02 0.15 -0.04 3.23 3.28 2r5wA1 TRP 314 HB3 -0.02 0.01 -0.08 -0.04 3.23 3.10 2r5wA1 TRP 314 HD1 -0.03 -0.01 -0.04 -0.04 7.22 7.09 2r5wA1 TRP 314 HE1 -0.04 0.61 -0.13 -0.04 10.20 10.61 2r5wA1 TRP 314 HE3 0.06 -0.01 -0.51 -0.04 7.59 7.10 2r5wA1 TRP 314 HZ2 -0.12 0.00 -0.14 -0.04 7.44 7.14 2r5wA1 TRP 314 HZ3 0.01 0.11 -0.22 -0.04 7.13 6.99 2r5wA1 TRP 314 HH2 -0.13 -0.04 -0.20 -0.04 7.19 6.78 2r5wA1 ILE 315 H 0.21 0.77 0.25 -0.55 8.25 8.93 2r5wA1 ILE 315 HA 0.07 0.13 0.83 -0.75 4.18 4.45 2r5wA1 ILE 315 HB -0.04 -0.01 0.01 -0.04 1.89 1.81 2r5wA1 ILE 315 HG12 -0.26 0.03 -0.22 -0.04 1.49 1.00 2r5wA1 ILE 315 HG13 -0.15 0.02 -0.46 -0.04 1.21 0.58 2r5wA1 ILE 315 HG23 -0.11 0.02 -0.28 -0.04 0.93 0.51 2r5wA1 ILE 315 HD13 -0.57 0.00 -0.14 -0.04 0.88 0.13 2r5wA1 SER 316 H -0.08 0.12 0.12 -0.55 8.46 8.07 2r5wA1 SER 316 HA -0.48 0.19 0.67 -0.75 4.49 4.12 2r5wA1 SER 316 HB2 -0.41 0.13 0.14 -0.04 3.95 3.77 2r5wA1 SER 316 HB3 -0.77 0.02 0.10 -0.04 3.93 3.23 2r5wA1 LEU 317 H -0.13 0.74 0.37 -0.55 8.37 8.80 2r5wA1 LEU 317 HA -0.03 -0.00 0.42 -0.75 4.35 3.99 2r5wA1 LEU 317 HB2 -0.04 0.07 0.13 -0.04 1.64 1.76 2r5wA1 LEU 317 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.57 2r5wA1 LEU 317 HG 0.00 0.07 -0.12 -0.04 1.64 1.56 2r5wA1 LEU 317 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 2r5wA1 LEU 317 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2r5wA1 GLY 318 H -0.01 0.15 0.14 -0.55 8.43 8.17 2r5wA1 GLY 318 HA2 -0.00 0.07 0.35 -0.51 4.01 3.91 2r5wA1 GLY 318 HA3 -0.02 0.16 0.80 -0.51 4.01 4.44 2r5wA1 SER 319 H -0.02 0.26 0.15 -0.55 8.46 8.30 2r5wA1 SER 319 HA -0.01 0.07 0.15 -0.75 4.49 3.95 2r5wA1 SER 319 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 2r5wA1 SER 319 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 2r5wA1 ASN 320 H -0.04 0.19 -0.11 -0.55 8.53 8.02 2r5wA1 ASN 320 HA -0.05 0.09 0.49 -0.75 4.76 4.53 2r5wA1 ASN 320 HB2 -0.07 0.21 0.10 -0.04 2.88 3.09 2r5wA1 ASN 320 HB3 -0.07 0.01 0.03 -0.04 2.79 2.71 2r5wA1 ASN 320 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 2r5wA1 ASN 320 HD22 -0.03 -0.07 0.08 -0.04 7.74 7.68 2r5wA1 ILE 321 H -0.02 0.25 -0.33 -0.55 8.25 7.59 2r5wA1 ILE 321 HA -0.01 0.09 0.44 -0.75 4.18 3.95 2r5wA1 ILE 321 HB 0.02 -0.03 0.03 -0.04 1.89 1.88 2r5wA1 ILE 321 HG12 -0.02 0.16 -0.38 -0.04 1.49 1.22 2r5wA1 ILE 321 HG13 0.01 -0.05 -0.15 -0.04 1.21 0.98 2r5wA1 ILE 321 HG23 0.15 -0.00 -0.22 -0.04 0.93 0.82 2r5wA1 ILE 321 HD13 0.01 0.01 -0.13 -0.04 0.88 0.72 2r5wA1 LYS 322 H 0.03 0.44 -0.11 -0.55 8.42 8.23 2r5wA1 LYS 322 HA 0.05 0.02 0.40 -0.75 4.32 4.04 2r5wA1 LYS 322 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 2r5wA1 LYS 322 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.71 2r5wA1 LYS 322 HG2 0.15 -0.03 0.03 -0.04 1.46 1.56 2r5wA1 LYS 322 HG3 0.08 0.06 0.04 -0.04 1.46 1.60 2r5wA1 LYS 322 HD2 0.00 0.01 -0.03 -0.04 1.69 1.62 2r5wA1 LYS 322 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 2r5wA1 LYS 322 HE2 0.01 -0.03 -0.22 -0.04 2.99 2.71 2r5wA1 LYS 322 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 2r5wA1 ASN 323 H -0.03 0.49 -0.24 -0.55 8.53 8.21 2r5wA1 ASN 323 HA -0.04 0.03 0.46 -0.75 4.76 4.46 2r5wA1 ASN 323 HB2 -0.04 0.10 0.07 -0.04 2.88 2.97 2r5wA1 ASN 323 HB3 -0.03 -0.04 0.06 -0.04 2.79 2.74 2r5wA1 ASN 323 HD21 -0.02 -0.07 -0.05 -0.04 7.03 6.85 2r5wA1 ASN 323 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.62 2r5wA1 ILE 324 H -0.05 0.32 -0.43 -0.55 8.25 7.54 2r5wA1 ILE 324 HA -0.01 0.25 1.02 -0.75 4.18 4.68 2r5wA1 ILE 324 HB -0.02 -0.07 0.12 -0.04 1.89 1.88 2r5wA1 ILE 324 HG12 -0.15 0.18 0.05 -0.04 1.49 1.53 2r5wA1 ILE 324 HG13 -0.03 0.18 -0.10 -0.04 1.21 1.22 2r5wA1 ILE 324 HG23 -0.18 0.00 -0.06 -0.04 0.93 0.65 2r5wA1 ILE 324 HD13 -0.24 -0.03 -0.09 -0.04 0.88 0.48 2r5wA1 CYS 325 H -0.12 0.42 -0.37 -0.55 8.50 7.89 2r5wA1 CYS 325 HA -0.26 -0.01 0.33 -0.75 4.58 3.89 2r5wA1 CYS 325 HB2 -1.53 -0.10 0.12 -0.04 2.97 1.42 2r5wA1 CYS 325 HB3 -0.51 0.07 0.20 -0.04 2.97 2.70 2r5wA1 ASP 326 H -0.05 0.13 -0.47 -0.55 8.40 7.47 2r5wA1 ASP 326 HA 0.01 0.27 0.80 -0.75 4.63 4.95 2r5wA1 ASP 326 HB2 0.08 0.01 -0.23 -0.04 2.71 2.54 2r5wA1 ASP 326 HB3 0.08 0.01 -0.22 -0.04 2.70 2.53 2r5wA1 ARG 327 H 0.06 0.51 -0.33 -0.55 8.46 8.14 2r5wA1 ARG 327 HA 0.10 0.15 0.77 -0.75 4.34 4.60 2r5wA1 ARG 327 HB2 0.19 0.08 0.11 -0.04 1.90 2.24 2r5wA1 ARG 327 HB3 0.29 -0.00 0.24 -0.04 1.80 2.28 2r5wA1 ARG 327 HG2 0.08 -0.08 -0.26 -0.04 1.67 1.37 2r5wA1 ARG 327 HG3 0.14 0.01 -0.00 -0.04 1.67 1.77 2r5wA1 ARG 327 HD2 0.09 0.28 0.00 -0.04 3.22 3.55 2r5wA1 ARG 327 HD3 0.09 -0.05 -0.06 -0.04 3.22 3.16 2r5wA1 MET 328 H 0.08 0.13 -0.05 -0.55 8.47 8.07 2r5wA1 MET 328 HA 0.15 0.33 1.08 -0.75 4.52 5.32 2r5wA1 MET 328 HB2 0.12 0.01 0.07 -0.04 2.15 2.30 2r5wA1 MET 328 HB3 0.14 -0.06 0.01 -0.04 2.03 2.08 2r5wA1 MET 328 HG2 0.21 0.05 -0.11 -0.04 2.63 2.74 2r5wA1 MET 328 HG3 0.13 0.20 -0.13 -0.04 2.56 2.72 2r5wA1 MET 328 HE3 0.19 0.02 -0.21 -0.04 2.10 2.06 2r5wA1 LEU 329 H -0.05 0.66 0.25 -0.55 8.37 8.68 2r5wA1 LEU 329 HA -0.07 0.03 0.55 -0.75 4.35 4.11 2r5wA1 LEU 329 HB2 -0.19 0.14 0.02 -0.04 1.64 1.57 2r5wA1 LEU 329 HB3 -0.50 -0.06 0.12 -0.04 1.64 1.15 2r5wA1 LEU 329 HG -0.21 -0.09 -0.27 -0.04 1.64 1.03 2r5wA1 LEU 329 HD13 -0.11 0.02 -0.07 -0.04 0.93 0.73 2r5wA1 LEU 329 HD23 -0.34 0.00 -0.10 -0.04 0.89 0.41 2r5wA1 GLU 330 H -0.01 0.13 0.18 -0.55 8.60 8.36 2r5wA1 GLU 330 HA 0.09 0.10 0.42 -0.75 4.29 4.14 2r5wA1 GLU 330 HB2 0.03 0.00 -0.25 -0.04 2.09 1.83 2r5wA1 GLU 330 HB3 0.14 0.03 0.16 -0.04 1.99 2.28 2r5wA1 GLU 330 HG2 0.05 0.16 0.23 -0.04 2.34 2.74 2r5wA1 GLU 330 HG3 -0.02 -0.07 0.07 -0.04 2.34 2.28 2r5wA1 ASP 331 H 0.23 0.15 0.13 -0.55 8.40 8.36 2r5wA1 ASP 331 HA 0.14 0.16 0.66 -0.75 4.63 4.84 2r5wA1 ASP 331 HB2 0.32 -0.11 0.17 -0.04 2.71 3.05 2r5wA1 ASP 331 HB3 0.47 0.03 0.07 -0.04 2.70 3.22 2r5wA1 HIS 332 H 0.22 0.83 -0.22 -0.55 8.41 8.70 2r5wA1 HIS 332 HA -0.07 -0.01 0.25 -0.75 4.63 4.04 2r5wA1 HIS 332 HB2 0.05 0.20 0.11 -0.04 3.26 3.58 2r5wA1 HIS 332 HB3 0.02 -0.04 0.00 -0.04 3.20 3.13 2r5wA1 HIS 332 HD2 -0.01 -0.19 -0.16 -0.04 6.97 6.58 2r5wA1 HIS 332 HE1 -0.03 0.21 -0.05 -0.04 7.75 7.84 2r5wA1 TYR 333 H 0.23 0.25 -0.16 -0.55 8.29 8.06 2r5wA1 TYR 333 HA 0.02 0.09 0.51 -0.75 4.56 4.42 2r5wA1 TYR 333 HB2 0.03 0.13 0.14 -0.04 3.06 3.33 2r5wA1 TYR 333 HB3 -0.00 -0.01 0.08 -0.04 2.98 3.01 2r5wA1 TYR 333 HD2 -0.00 0.00 -0.07 -0.04 7.15 7.04 2r5wA1 TYR 333 HE2 -0.00 0.00 -0.11 -0.04 6.85 6.70 2r5wA1 GLN 334 H 0.08 0.14 -0.24 -0.55 8.47 7.91 2r5wA1 GLN 334 HA -0.03 0.07 0.49 -0.75 4.36 4.14 2r5wA1 GLN 334 HB2 0.09 0.17 0.12 -0.04 2.15 2.49 2r5wA1 GLN 334 HB3 0.17 -0.08 -0.06 -0.04 2.02 2.01 2r5wA1 GLN 334 HG2 -0.03 0.06 0.04 -0.04 2.40 2.43 2r5wA1 GLN 334 HG3 -0.04 0.04 0.03 -0.04 2.39 2.38 2r5wA1 GLN 334 HE21 -1.19 -0.07 -0.05 -0.04 6.97 5.61 2r5wA1 GLN 334 HE22 -0.28 0.12 0.00 -0.04 7.69 7.50 2r5wA1 ILE 335 H -0.15 0.51 -0.10 -0.55 8.25 7.95 2r5wA1 ILE 335 HA -0.58 -0.00 0.36 -0.75 4.18 3.21 2r5wA1 ILE 335 HB -0.41 0.09 0.10 -0.04 1.89 1.63 2r5wA1 ILE 335 HG12 -2.35 -0.02 -0.06 -0.04 1.49 -0.99 2r5wA1 ILE 335 HG13 -0.52 0.06 -0.04 -0.04 1.21 0.67 2r5wA1 ILE 335 HG23 -0.53 0.00 -0.24 -0.04 0.93 0.12 2r5wA1 ILE 335 HD13 -0.50 -0.01 -0.16 -0.04 0.88 0.17 2r5wA1 ILE 336 H -0.17 0.61 -0.18 -0.55 8.25 7.97 2r5wA1 ILE 336 HA -0.11 0.01 0.35 -0.75 4.18 3.68 2r5wA1 ILE 336 HB -0.20 0.12 0.11 -0.04 1.89 1.88 2r5wA1 ILE 336 HG12 -0.04 -0.03 -0.04 -0.04 1.49 1.34 2r5wA1 ILE 336 HG13 -0.08 0.03 0.02 -0.04 1.21 1.13 2r5wA1 ILE 336 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.61 2r5wA1 ILE 336 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 2r5wA1 THR 337 H -0.23 0.48 -0.21 -0.55 8.28 7.77 2r5wA1 THR 337 HA -0.13 0.01 0.38 -0.75 4.39 3.90 2r5wA1 THR 337 HB -0.10 0.04 0.20 -0.04 4.32 4.43 2r5wA1 THR 337 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 2r5wA1 ILE 338 H -0.03 0.62 -0.11 -0.55 8.25 8.19 2r5wA1 ILE 338 HA 0.04 0.00 0.37 -0.75 4.18 3.84 2r5wA1 ILE 338 HB 0.11 0.09 0.12 -0.04 1.89 2.18 2r5wA1 ILE 338 HG12 0.13 -0.01 -0.03 -0.04 1.49 1.53 2r5wA1 ILE 338 HG13 0.10 -0.00 0.03 -0.04 1.21 1.29 2r5wA1 ILE 338 HG23 0.12 -0.01 -0.14 -0.04 0.93 0.86 2r5wA1 ILE 338 HD13 0.26 -0.04 -0.13 -0.04 0.88 0.94 2r5wA1 LEU 339 H -0.00 0.62 -0.09 -0.55 8.37 8.35 2r5wA1 LEU 339 HA 0.02 0.01 0.28 -0.75 4.35 3.91 2r5wA1 LEU 339 HB2 -0.03 0.08 0.05 -0.04 1.64 1.70 2r5wA1 LEU 339 HB3 -0.01 -0.04 -0.10 -0.04 1.64 1.45 2r5wA1 LEU 339 HG 0.07 0.11 -0.01 -0.04 1.64 1.77 2r5wA1 LEU 339 HD13 0.00 -0.02 -0.21 -0.04 0.93 0.66 2r5wA1 LEU 339 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 2r5wA1 LEU 340 H -0.03 0.50 -0.26 -0.55 8.37 8.04 2r5wA1 LEU 340 HA -0.01 -0.04 0.51 -0.75 4.35 4.06 2r5wA1 LEU 340 HB2 -0.03 0.13 0.11 -0.04 1.64 1.81 2r5wA1 LEU 340 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 2r5wA1 LEU 340 HG -0.03 0.22 0.06 -0.04 1.64 1.84 2r5wA1 LEU 340 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.76 2r5wA1 LEU 340 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 2r5wA1 GLU 341 H -0.01 0.50 -0.08 -0.55 8.60 8.46 2r5wA1 GLU 341 HA -0.01 0.03 0.57 -0.75 4.29 4.13 2r5wA1 GLU 341 HB2 0.01 0.09 0.17 -0.04 2.09 2.32 2r5wA1 GLU 341 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.88 2r5wA1 GLU 341 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 2r5wA1 GLU 341 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.32 2r5wA1 GLU 342 H -0.00 0.45 -0.10 -0.55 8.60 8.41 2r5wA1 GLU 342 HA -0.01 0.27 0.95 -0.75 4.29 4.75 2r5wA1 GLU 342 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 2r5wA1 GLU 342 HB3 0.00 -0.07 -0.10 -0.04 1.99 1.79 2r5wA1 GLU 342 HG2 0.01 0.24 -0.03 -0.04 2.34 2.52 2r5wA1 GLU 342 HG3 -0.01 -0.01 -0.12 -0.04 2.34 2.16 2r5wA1 CYS 343 H -0.01 0.13 -0.19 -0.55 8.50 7.88 2r5wA1 CYS 343 HA -0.03 0.22 0.99 -0.75 4.58 5.01 2r5wA1 CYS 343 HB2 -0.02 0.20 0.05 -0.04 2.97 3.16 2r5wA1 CYS 343 HB3 -0.05 -0.08 -0.13 -0.04 2.97 2.67 2r5wA1 GLY 344 H -0.02 0.04 -0.00 -0.55 8.43 7.89 2r5wA1 GLY 344 HA2 -0.01 0.17 0.20 -0.51 4.01 3.85 2r5wA1 GLY 344 HA3 -0.01 -0.18 -0.07 -0.51 4.01 3.23