============================================================================= 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 38.275 -12.159 40.463 -99.200 -91.000 PHE 7 1.000 42.423 0.514 34.397 -99.200 -91.000 PHE 11 1.000 43.520 3.926 29.676 -99.200 -91.000 PHE 14 1.000 49.024 4.070 31.328 -99.200 -91.000 HIS 15 0.900 46.643 9.671 34.838 -99.200 -91.000 HIS 18 0.900 44.952 6.889 33.014 -99.200 -91.000 HIS 20 0.900 48.072 2.570 42.967 -99.200 -91.000 PHE 40 1.000 37.577 2.347 16.560 -99.200 -91.000 PHE 49 1.000 47.762 12.641 22.780 -99.200 -91.000 PHE 51 1.000 43.125 0.780 19.948 -99.200 -91.000 TYR 80 0.840 28.943 2.021 20.230 -99.200 -91.000 PHE 81 1.000 29.399 10.476 23.534 -99.200 -91.000 TYR 82 0.840 23.554 10.766 21.961 -99.200 -91.000 TRP 87 1.040 31.050 1.583 26.091 -99.200 -91.000 TRP6 87 1.020 31.291 0.747 28.307 -99.200 -91.000 TYR 96 0.840 32.706 -13.210 27.684 -99.200 -91.000 HIS 98 0.900 42.298 -10.433 23.992 -99.200 -91.000 HIS 110 0.900 37.730 3.647 37.766 -99.200 -91.000 TYR 117 0.840 26.980 1.655 32.614 -99.200 -91.000 TYR 118 0.840 32.259 0.041 34.241 -99.200 -91.000 PHE 122 1.000 29.585 -4.643 31.433 -99.200 -91.000 TRP 125 1.040 32.312 -10.549 33.010 -99.200 -91.000 TRP6 125 1.020 32.567 -8.778 31.458 -99.200 -91.000 TYR 127 0.840 33.455 -2.585 40.723 -99.200 -91.000 TYR 133 0.840 44.319 5.234 47.058 -99.200 -91.000 PHE 136 1.000 48.324 11.022 39.217 -99.200 -91.000 PHE 141 1.000 49.671 15.737 30.627 -99.200 -91.000 PHE 145 1.000 50.820 17.871 24.836 -99.200 -91.000 TYR 146 0.840 45.527 20.781 24.252 -99.200 -91.000 TYR 154 0.840 48.768 14.915 35.574 -99.200 -91.000 TYR 165 0.840 59.024 13.822 30.058 -99.200 -91.000 PHE 167 1.000 52.252 9.969 20.825 -99.200 -91.000 PHE 171 1.000 50.072 15.068 19.277 -99.200 -91.000 TYR 177 0.840 51.257 21.105 20.866 -99.200 -91.000 TYR 186 0.840 35.783 28.273 18.981 -99.200 -91.000 TYR 190 0.840 31.294 29.871 22.219 -99.200 -91.000 TRP 194 1.040 28.651 32.407 26.125 -99.200 -91.000 TRP6 194 1.020 26.396 33.116 26.273 -99.200 -91.000 PHE 199 1.000 20.537 31.508 36.795 -99.200 -91.000 PHE 203 1.000 26.462 28.054 24.367 -99.200 -91.000 HIS 215 0.900 25.411 8.937 -3.408 -99.200 -91.000 HIS 224 0.900 39.570 26.437 15.410 -99.200 -91.000 TRP 230 1.040 34.832 15.640 5.359 -99.200 -91.000 TRP6 230 1.020 33.905 16.715 3.462 -99.200 -91.000 PHE 236 1.000 25.862 28.069 18.087 -99.200 -91.000 PHE 252 1.000 16.519 25.690 1.289 -99.200 -91.000 HIS 261 0.900 11.331 26.627 2.645 -99.200 -91.000 PHE 274 1.000 20.843 12.522 18.038 -99.200 -91.000 TYR 276 0.840 28.163 12.313 26.535 -99.200 -91.000 HIS 288 0.900 16.083 20.273 19.632 -99.200 -91.000 PHE 292 1.000 14.825 17.377 6.503 -99.200 -91.000 PHE 294 1.000 14.577 14.684 -0.595 -99.200 -91.000 TRP 297 1.040 15.523 13.913 -6.006 -99.200 -91.000 TRP6 297 1.020 13.277 14.238 -5.295 -99.200 -91.000 TRP 314 1.040 24.657 15.431 -3.012 -99.200 -91.000 TRP6 314 1.020 22.881 15.228 -1.455 -99.200 -91.000 HIS 332 0.900 27.450 16.394 13.494 -99.200 -91.000 TYR 333 0.840 30.236 6.268 12.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r5wB1 MET 1 HA -0.07 -0.11 0.14 -0.75 4.52 3.74 2r5wB1 MET 1 HB2 -0.08 -0.06 0.01 -0.04 2.15 1.97 2r5wB1 MET 1 HB3 -0.07 0.06 0.04 -0.04 2.03 2.02 2r5wB1 MET 1 HG2 -0.45 0.04 -0.39 -0.04 2.63 1.79 2r5wB1 MET 1 HG3 -0.23 -0.07 -0.12 -0.04 2.56 2.11 2r5wB1 MET 1 HE3 0.02 0.05 0.06 -0.04 2.10 2.19 2r5wB1 TYR 2 H 0.05 0.50 0.19 -0.55 8.29 8.49 2r5wB1 TYR 2 HA -0.03 -0.03 0.65 -0.75 4.56 4.39 2r5wB1 TYR 2 HB2 -0.06 0.10 -0.02 -0.04 3.06 3.03 2r5wB1 TYR 2 HB3 -0.07 -0.01 -0.12 -0.04 2.98 2.74 2r5wB1 TYR 2 HD2 -0.03 0.09 -0.09 -0.04 7.15 7.08 2r5wB1 TYR 2 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.77 2r5wB1 ASP 3 H 0.08 0.15 0.26 -0.55 8.40 8.33 2r5wB1 ASP 3 HA -0.00 0.10 0.63 -0.75 4.63 4.61 2r5wB1 ASP 3 HB2 -0.00 0.12 0.24 -0.04 2.71 3.03 2r5wB1 ASP 3 HB3 -0.01 -0.01 0.10 -0.04 2.70 2.74 2r5wB1 ILE 4 H -0.02 0.38 0.14 -0.55 8.25 8.19 2r5wB1 ILE 4 HA -0.11 0.33 0.90 -0.75 4.18 4.54 2r5wB1 ILE 4 HB -0.24 -0.05 0.13 -0.04 1.89 1.69 2r5wB1 ILE 4 HG12 -0.08 -0.11 -0.30 -0.04 1.49 0.96 2r5wB1 ILE 4 HG13 -0.14 -0.07 -0.11 -0.04 1.21 0.85 2r5wB1 ILE 4 HG23 -0.29 -0.02 -0.18 -0.04 0.93 0.40 2r5wB1 ILE 4 HD13 -0.07 0.06 -0.15 -0.04 0.88 0.67 2r5wB1 SER 5 H -0.14 0.73 0.36 -0.55 8.46 8.86 2r5wB1 SER 5 HA -0.27 0.28 0.82 -0.75 4.49 4.56 2r5wB1 SER 5 HB2 -0.16 -0.09 0.05 -0.04 3.95 3.71 2r5wB1 SER 5 HB3 -0.15 0.06 0.01 -0.04 3.93 3.82 2r5wB1 VAL 6 H -0.24 0.45 0.39 -0.55 8.24 8.29 2r5wB1 VAL 6 HA -0.19 0.24 0.97 -0.75 4.13 4.39 2r5wB1 VAL 6 HB -0.33 -0.10 0.12 -0.04 2.12 1.77 2r5wB1 VAL 6 HG13 -0.28 -0.00 -0.16 -0.04 0.97 0.49 2r5wB1 VAL 6 HG23 -0.73 0.03 -0.24 -0.04 0.95 -0.03 2r5wB1 PHE 7 H 0.04 0.88 0.38 -0.55 8.34 9.08 2r5wB1 PHE 7 HA -0.08 0.13 0.87 -0.75 4.62 4.77 2r5wB1 PHE 7 HB2 -0.06 0.02 -0.15 -0.04 3.15 2.91 2r5wB1 PHE 7 HB3 0.00 0.00 0.03 -0.04 3.06 3.06 2r5wB1 PHE 7 HD2 0.09 0.10 -0.05 -0.04 7.28 7.38 2r5wB1 PHE 7 HE2 0.32 -0.05 -0.03 -0.04 7.38 7.57 2r5wB1 PHE 7 HZ 0.30 -0.11 0.02 -0.04 7.32 7.49 2r5wB1 ILE 8 H -0.56 0.25 0.17 -0.55 8.25 7.56 2r5wB1 ILE 8 HA -0.00 0.35 1.05 -0.75 4.18 4.83 2r5wB1 ILE 8 HB 0.04 -0.05 0.06 -0.04 1.89 1.89 2r5wB1 ILE 8 HG12 0.06 0.02 -0.14 -0.04 1.49 1.39 2r5wB1 ILE 8 HG13 -0.08 0.02 -0.60 -0.04 1.21 0.51 2r5wB1 ILE 8 HG23 0.35 -0.01 -0.14 -0.04 0.93 1.08 2r5wB1 ILE 8 HD13 -0.27 0.00 -0.14 -0.04 0.88 0.44 2r5wB1 GLY 9 H -0.15 0.74 0.38 -0.55 8.43 8.85 2r5wB1 GLY 9 HA2 -0.39 0.04 0.37 -0.51 4.01 3.53 2r5wB1 GLY 9 HA3 -1.27 0.01 0.41 -0.51 4.01 2.65 2r5wB1 ARG 10 H -0.47 0.07 0.16 -0.55 8.46 7.67 2r5wB1 ARG 10 HA -0.13 0.25 0.70 -0.75 4.34 4.40 2r5wB1 ARG 10 HB2 -0.08 -0.09 0.07 -0.04 1.90 1.77 2r5wB1 ARG 10 HB3 -0.02 0.15 -0.02 -0.04 1.80 1.86 2r5wB1 ARG 10 HG2 -0.02 0.03 -0.15 -0.04 1.67 1.49 2r5wB1 ARG 10 HG3 -0.10 -0.11 -0.04 -0.04 1.67 1.38 2r5wB1 ARG 10 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 2r5wB1 ARG 10 HD3 0.00 0.03 -0.01 -0.04 3.22 3.21 2r5wB1 PHE 11 H -0.54 -0.06 0.02 -0.55 8.34 7.21 2r5wB1 PHE 11 HA -0.26 0.05 0.08 -0.75 4.62 3.74 2r5wB1 PHE 11 HB2 -0.05 0.18 -0.05 -0.04 3.15 3.20 2r5wB1 PHE 11 HB3 -0.03 -0.10 -0.06 -0.04 3.06 2.82 2r5wB1 PHE 11 HD2 -0.76 0.02 -0.19 -0.04 7.28 6.31 2r5wB1 PHE 11 HE2 0.09 0.09 -0.17 -0.04 7.38 7.35 2r5wB1 PHE 11 HZ 0.21 0.06 -0.28 -0.04 7.32 7.27 2r5wB1 GLN 12 H 0.10 0.06 -0.15 -0.55 8.47 7.92 2r5wB1 GLN 12 HA 0.22 0.17 0.84 -0.75 4.36 4.84 2r5wB1 GLN 12 HB2 0.07 -0.05 0.16 -0.04 2.15 2.29 2r5wB1 GLN 12 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2r5wB1 GLN 12 HG2 0.07 0.06 -0.49 -0.04 2.40 2.00 2r5wB1 GLN 12 HG3 0.04 0.04 0.02 -0.04 2.39 2.45 2r5wB1 GLN 12 HE21 0.05 0.24 -0.04 -0.04 6.97 7.19 2r5wB1 GLN 12 HE22 0.05 0.07 -0.01 -0.04 7.69 7.76 2r5wB1 PRO 13 HA 0.13 0.38 -0.05 -0.51 4.44 4.39 2r5wB1 PRO 13 HB2 -0.14 0.01 0.04 -0.04 2.28 2.15 2r5wB1 PRO 13 HB3 -0.03 0.04 -0.00 -0.04 2.02 1.99 2r5wB1 PRO 13 HG2 -0.61 0.06 -0.18 -0.04 2.03 1.25 2r5wB1 PRO 13 HG3 -0.48 0.05 -0.06 -0.04 2.03 1.50 2r5wB1 PRO 13 HD2 -0.33 -0.02 0.09 -0.04 3.68 3.38 2r5wB1 PRO 13 HD3 -0.09 0.18 0.30 -0.04 3.65 4.01 2r5wB1 PHE 14 H 0.08 0.15 0.01 -0.55 8.34 8.03 2r5wB1 PHE 14 HA 0.06 -0.00 0.56 -0.75 4.62 4.48 2r5wB1 PHE 14 HB2 -0.22 0.08 0.06 -0.04 3.15 3.03 2r5wB1 PHE 14 HB3 -0.16 -0.04 0.00 -0.04 3.06 2.82 2r5wB1 PHE 14 HD2 -0.46 -0.04 -0.14 -0.04 7.28 6.60 2r5wB1 PHE 14 HE2 -0.25 0.04 -0.15 -0.04 7.38 6.98 2r5wB1 PHE 14 HZ -0.16 0.08 -0.21 -0.04 7.32 6.99 2r5wB1 HIS 15 H -0.56 0.10 0.20 -0.55 8.41 7.60 2r5wB1 HIS 15 HA -0.18 0.26 0.80 -0.75 4.63 4.76 2r5wB1 HIS 15 HB2 -0.32 0.04 0.21 -0.04 3.26 3.15 2r5wB1 HIS 15 HB3 -0.14 0.11 -0.24 -0.04 3.20 2.89 2r5wB1 HIS 15 HD2 0.03 0.14 -0.14 -0.04 6.97 6.95 2r5wB1 HIS 15 HE1 -0.59 0.04 -0.01 -0.04 7.75 7.15 2r5wB1 LYS 16 H -0.30 0.74 0.23 -0.55 8.42 8.53 2r5wB1 LYS 16 HA -0.18 0.06 0.29 -0.75 4.32 3.73 2r5wB1 LYS 16 HB2 -0.63 0.01 0.12 -0.04 1.87 1.33 2r5wB1 LYS 16 HB3 -0.18 -0.01 -0.03 -0.04 1.79 1.54 2r5wB1 LYS 16 HG2 -0.06 -0.06 -0.16 -0.04 1.46 1.14 2r5wB1 LYS 16 HG3 -0.08 0.09 -0.53 -0.04 1.46 0.91 2r5wB1 LYS 16 HD2 0.06 0.01 -0.05 -0.04 1.69 1.67 2r5wB1 LYS 16 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.53 2r5wB1 LYS 16 HE2 0.04 0.09 -0.24 -0.04 2.99 2.84 2r5wB1 LYS 16 HE3 0.04 -0.08 -0.08 -0.04 2.99 2.83 2r5wB1 GLY 17 H -1.13 0.11 -0.19 -0.55 8.43 6.67 2r5wB1 GLY 17 HA2 -0.01 0.08 0.39 -0.51 4.01 3.97 2r5wB1 GLY 17 HA3 -0.13 0.05 0.28 -0.51 4.01 3.69 2r5wB1 HIS 18 H -0.62 0.12 -0.10 -0.55 8.41 7.26 2r5wB1 HIS 18 HA 0.14 0.07 0.50 -0.75 4.63 4.59 2r5wB1 HIS 18 HB2 -1.48 0.07 0.13 -0.04 3.26 1.95 2r5wB1 HIS 18 HB3 -0.16 0.06 0.01 -0.04 3.20 3.07 2r5wB1 HIS 18 HD2 0.22 0.08 0.03 -0.04 6.97 7.25 2r5wB1 HIS 18 HE1 -0.31 0.25 0.07 -0.04 7.75 7.71 2r5wB1 LEU 19 H -0.33 0.36 -0.31 -0.55 8.37 7.53 2r5wB1 LEU 19 HA 0.07 0.04 0.25 -0.75 4.35 3.96 2r5wB1 LEU 19 HB2 0.02 -0.07 -0.03 -0.04 1.64 1.51 2r5wB1 LEU 19 HB3 -0.06 0.20 0.15 -0.04 1.64 1.89 2r5wB1 LEU 19 HG 0.03 0.01 -0.27 -0.04 1.64 1.37 2r5wB1 LEU 19 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.92 2r5wB1 LEU 19 HD23 0.04 0.01 -0.05 -0.04 0.89 0.84 2r5wB1 HIS 20 H 0.06 0.51 0.01 -0.55 8.41 8.44 2r5wB1 HIS 20 HA -0.01 0.07 0.45 -0.75 4.63 4.39 2r5wB1 HIS 20 HB2 0.03 0.02 0.11 -0.04 3.26 3.38 2r5wB1 HIS 20 HB3 0.06 0.06 0.18 -0.04 3.20 3.45 2r5wB1 HIS 20 HD2 0.21 -0.05 -0.10 -0.04 6.97 6.99 2r5wB1 HIS 20 HE1 0.04 0.04 -0.02 -0.04 7.75 7.77 2r5wB1 ASN 21 H 0.04 0.41 -0.27 -0.55 8.53 8.16 2r5wB1 ASN 21 HA -0.16 0.03 0.37 -0.75 4.76 4.25 2r5wB1 ASN 21 HB2 0.16 0.08 0.14 -0.04 2.88 3.22 2r5wB1 ASN 21 HB3 0.16 0.06 0.06 -0.04 2.79 3.02 2r5wB1 ASN 21 HD21 0.29 -0.13 0.01 -0.04 7.03 7.16 2r5wB1 ASN 21 HD22 0.45 -0.00 0.02 -0.04 7.74 8.17 2r5wB1 ILE 22 H -0.26 0.36 -0.26 -0.55 8.25 7.54 2r5wB1 ILE 22 HA -0.48 0.06 0.61 -0.75 4.18 3.60 2r5wB1 ILE 22 HB -0.14 0.06 0.11 -0.04 1.89 1.89 2r5wB1 ILE 22 HG12 -0.36 0.01 -0.06 -0.04 1.49 1.04 2r5wB1 ILE 22 HG13 -1.12 -0.03 -0.07 -0.04 1.21 -0.05 2r5wB1 ILE 22 HG23 -0.15 0.00 -0.18 -0.04 0.93 0.56 2r5wB1 ILE 22 HD13 0.04 0.01 -0.13 -0.04 0.88 0.75 2r5wB1 ILE 23 H -0.15 0.55 -0.09 -0.55 8.25 8.01 2r5wB1 ILE 23 HA -0.10 0.05 0.48 -0.75 4.18 3.86 2r5wB1 ILE 23 HB -0.11 0.07 0.21 -0.04 1.89 2.02 2r5wB1 ILE 23 HG12 -0.04 0.00 -0.01 -0.04 1.49 1.40 2r5wB1 ILE 23 HG13 -0.04 0.08 0.03 -0.04 1.21 1.24 2r5wB1 ILE 23 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2r5wB1 ILE 23 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.78 2r5wB1 ILE 24 H -0.26 0.55 -0.04 -0.55 8.25 7.95 2r5wB1 ILE 24 HA -0.11 0.04 0.41 -0.75 4.18 3.76 2r5wB1 ILE 24 HB -0.19 0.02 0.12 -0.04 1.89 1.80 2r5wB1 ILE 24 HG12 -0.10 0.00 0.02 -0.04 1.49 1.37 2r5wB1 ILE 24 HG13 -0.41 0.02 0.03 -0.04 1.21 0.82 2r5wB1 ILE 24 HG23 -0.05 0.00 -0.13 -0.04 0.93 0.71 2r5wB1 ILE 24 HD13 -0.13 -0.03 -0.04 -0.04 0.88 0.64 2r5wB1 ALA 25 H -0.18 0.40 -0.34 -0.55 8.40 7.73 2r5wB1 ALA 25 HA -0.10 -0.02 0.28 -0.75 4.34 3.74 2r5wB1 ALA 25 HB3 -0.18 0.03 0.06 -0.04 1.41 1.28 2r5wB1 LEU 26 H -0.11 0.38 -0.42 -0.55 8.37 7.68 2r5wB1 LEU 26 HA -0.07 0.11 0.37 -0.75 4.35 4.01 2r5wB1 LEU 26 HB2 -0.08 0.05 0.09 -0.04 1.64 1.66 2r5wB1 LEU 26 HB3 -0.06 -0.01 0.04 -0.04 1.64 1.57 2r5wB1 LEU 26 HG -0.11 -0.04 -0.09 -0.04 1.64 1.35 2r5wB1 LEU 26 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.67 2r5wB1 LEU 26 HD23 -0.08 0.02 -0.16 -0.04 0.89 0.63 2r5wB1 GLN 27 H -0.06 0.39 -0.20 -0.55 8.47 8.05 2r5wB1 GLN 27 HA -0.03 0.06 0.66 -0.75 4.36 4.30 2r5wB1 GLN 27 HB2 -0.04 0.16 0.10 -0.04 2.15 2.33 2r5wB1 GLN 27 HB3 -0.02 -0.09 0.13 -0.04 2.02 2.00 2r5wB1 GLN 27 HG2 -0.03 -0.05 0.04 -0.04 2.40 2.33 2r5wB1 GLN 27 HG3 -0.05 0.24 0.04 -0.04 2.39 2.58 2r5wB1 GLN 27 HE21 -0.00 -0.07 -0.03 -0.04 6.97 6.82 2r5wB1 GLN 27 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 2r5wB1 ASN 28 H -0.02 0.16 -0.53 -0.55 8.53 7.59 2r5wB1 ASN 28 HA 0.03 0.12 0.80 -0.75 4.76 4.96 2r5wB1 ASN 28 HB2 -0.00 0.12 -0.02 -0.04 2.88 2.93 2r5wB1 ASN 28 HB3 0.11 -0.13 0.02 -0.04 2.79 2.74 2r5wB1 ASN 28 HD21 -0.00 -0.12 -0.11 -0.04 7.03 6.76 2r5wB1 ASN 28 HD22 -0.03 0.44 -0.10 -0.04 7.74 8.01 2r5wB1 SER 29 H -0.01 0.16 0.05 -0.55 8.46 8.11 2r5wB1 SER 29 HA 0.05 0.37 0.64 -0.75 4.49 4.81 2r5wB1 SER 29 HB2 -0.03 -0.11 -0.37 -0.04 3.95 3.40 2r5wB1 SER 29 HB3 -0.01 -0.06 -0.38 -0.04 3.93 3.45 2r5wB1 LYS 30 H -0.02 0.29 0.08 -0.55 8.42 8.22 2r5wB1 LYS 30 HA -0.03 0.14 0.74 -0.75 4.32 4.41 2r5wB1 LYS 30 HB2 -0.03 0.10 0.19 -0.04 1.87 2.09 2r5wB1 LYS 30 HB3 -0.03 -0.09 0.08 -0.04 1.79 1.71 2r5wB1 LYS 30 HG2 -0.02 -0.08 -0.01 -0.04 1.46 1.30 2r5wB1 LYS 30 HG3 -0.02 0.10 -0.17 -0.04 1.46 1.33 2r5wB1 LYS 30 HD2 -0.01 0.15 -0.14 -0.04 1.69 1.65 2r5wB1 LYS 30 HD3 -0.02 -0.07 0.04 -0.04 1.68 1.60 2r5wB1 LYS 30 HE2 -0.02 0.04 -0.07 -0.04 2.99 2.90 2r5wB1 LYS 30 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2r5wB1 LYS 31 H -0.06 0.21 0.07 -0.55 8.42 8.09 2r5wB1 LYS 31 HA -0.08 0.32 0.88 -0.75 4.32 4.69 2r5wB1 LYS 31 HB2 -0.06 -0.01 -0.11 -0.04 1.87 1.66 2r5wB1 LYS 31 HB3 -0.08 -0.01 0.11 -0.04 1.79 1.77 2r5wB1 LYS 31 HG2 -0.12 0.03 -0.26 -0.04 1.46 1.07 2r5wB1 LYS 31 HG3 -0.09 0.06 -0.16 -0.04 1.46 1.23 2r5wB1 LYS 31 HD2 -0.10 -0.07 -0.17 -0.04 1.69 1.31 2r5wB1 LYS 31 HD3 -0.15 -0.05 -0.19 -0.04 1.68 1.26 2r5wB1 LYS 31 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 2r5wB1 LYS 31 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 2r5wB1 VAL 32 H -0.11 0.65 0.27 -0.55 8.24 8.50 2r5wB1 VAL 32 HA -0.12 0.18 1.02 -0.75 4.13 4.45 2r5wB1 VAL 32 HB -0.12 0.02 -0.12 -0.04 2.12 1.86 2r5wB1 VAL 32 HG13 -0.13 0.02 0.02 -0.04 0.97 0.84 2r5wB1 VAL 32 HG23 -0.10 -0.04 -0.26 -0.04 0.95 0.52 2r5wB1 ILE 33 H -0.15 0.88 0.36 -0.55 8.25 8.79 2r5wB1 ILE 33 HA -0.17 0.14 0.90 -0.75 4.18 4.30 2r5wB1 ILE 33 HB -0.19 -0.09 0.16 -0.04 1.89 1.72 2r5wB1 ILE 33 HG12 -0.24 0.03 -0.11 -0.04 1.49 1.13 2r5wB1 ILE 33 HG13 -0.20 0.07 -0.06 -0.04 1.21 0.98 2r5wB1 ILE 33 HG23 -0.13 -0.01 -0.23 -0.04 0.93 0.52 2r5wB1 ILE 33 HD13 -0.16 0.00 -0.02 -0.04 0.88 0.66 2r5wB1 ILE 34 H -0.07 0.98 0.34 -0.55 8.25 8.95 2r5wB1 ILE 34 HA 0.17 0.17 0.97 -0.75 4.18 4.73 2r5wB1 ILE 34 HB -0.04 0.01 0.18 -0.04 1.89 2.00 2r5wB1 ILE 34 HG12 0.13 -0.03 -0.11 -0.04 1.49 1.43 2r5wB1 ILE 34 HG13 -0.05 0.09 -0.16 -0.04 1.21 1.05 2r5wB1 ILE 34 HG23 0.11 -0.04 -0.23 -0.04 0.93 0.73 2r5wB1 ILE 34 HD13 -0.19 -0.02 -0.11 -0.04 0.88 0.52 2r5wB1 ASN 35 H 0.12 0.89 0.38 -0.55 8.53 9.38 2r5wB1 ASN 35 HA 0.08 0.28 0.93 -0.75 4.76 5.29 2r5wB1 ASN 35 HB2 0.01 -0.04 0.12 -0.04 2.88 2.92 2r5wB1 ASN 35 HB3 -0.00 -0.03 -0.11 -0.04 2.79 2.60 2r5wB1 ASN 35 HD21 -0.12 0.01 -0.22 -0.04 7.03 6.66 2r5wB1 ASN 35 HD22 -0.06 0.16 -0.10 -0.04 7.74 7.70 2r5wB1 ILE 36 H 0.15 0.72 0.31 -0.55 8.25 8.89 2r5wB1 ILE 36 HA 0.28 0.26 0.85 -0.75 4.18 4.83 2r5wB1 ILE 36 HB 0.34 -0.11 0.14 -0.04 1.89 2.22 2r5wB1 ILE 36 HG12 0.36 -0.01 -0.26 -0.04 1.49 1.54 2r5wB1 ILE 36 HG13 0.32 0.10 -0.11 -0.04 1.21 1.48 2r5wB1 ILE 36 HG23 0.27 0.03 -0.11 -0.04 0.93 1.09 2r5wB1 ILE 36 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.70 2r5wB1 GLY 37 H 0.02 0.59 0.18 -0.55 8.43 8.68 2r5wB1 GLY 37 HA2 0.16 0.07 0.49 -0.51 4.01 4.21 2r5wB1 GLY 37 HA3 0.13 -0.07 0.18 -0.51 4.01 3.74 2r5wB1 SER 38 H 0.08 0.09 -0.03 -0.55 8.46 8.05 2r5wB1 SER 38 HA -0.02 -0.10 0.29 -0.75 4.49 3.91 2r5wB1 SER 38 HB2 0.04 0.18 -0.00 -0.04 3.95 4.13 2r5wB1 SER 38 HB3 0.05 -0.00 0.10 -0.04 3.93 4.04 2r5wB1 CYS 39 H -0.16 0.59 0.08 -0.55 8.50 8.46 2r5wB1 CYS 39 HA -0.20 0.13 0.75 -0.75 4.58 4.50 2r5wB1 CYS 39 HB2 -0.95 -0.02 -0.25 -0.04 2.97 1.71 2r5wB1 CYS 39 HB3 -1.44 -0.10 0.03 -0.04 2.97 1.42 2r5wB1 PHE 40 H -0.19 0.07 0.16 -0.55 8.34 7.82 2r5wB1 PHE 40 HA -0.01 0.01 0.29 -0.75 4.62 4.16 2r5wB1 PHE 40 HB2 -0.10 0.14 0.02 -0.04 3.15 3.16 2r5wB1 PHE 40 HB3 -0.11 0.02 0.07 -0.04 3.06 2.99 2r5wB1 PHE 40 HD2 -0.05 0.01 -0.10 -0.04 7.28 7.10 2r5wB1 PHE 40 HE2 -0.09 0.00 -0.11 -0.04 7.38 7.14 2r5wB1 PHE 40 HZ -0.22 0.07 -0.07 -0.04 7.32 7.06 2r5wB1 ASN 41 H 0.04 0.09 -0.20 -0.55 8.53 7.91 2r5wB1 ASN 41 HA 0.05 0.18 0.93 -0.75 4.76 5.16 2r5wB1 ASN 41 HB2 0.04 0.05 -0.08 -0.04 2.88 2.85 2r5wB1 ASN 41 HB3 0.05 0.07 0.05 -0.04 2.79 2.92 2r5wB1 ASN 41 HD21 -0.03 -0.18 -0.09 -0.04 7.03 6.69 2r5wB1 ASN 41 HD22 0.03 0.12 -0.13 -0.04 7.74 7.73 2r5wB1 THR 42 H 0.06 0.09 0.05 -0.55 8.28 7.93 2r5wB1 THR 42 HA 0.08 0.13 0.58 -0.75 4.39 4.43 2r5wB1 THR 42 HB 0.07 0.09 -0.08 -0.04 4.32 4.35 2r5wB1 THR 42 HG23 0.04 -0.04 -0.09 -0.04 1.22 1.10 2r5wB1 PRO 43 HA 0.07 0.28 0.44 -0.51 4.44 4.73 2r5wB1 PRO 43 HB2 0.10 -0.07 0.02 -0.04 2.28 2.29 2r5wB1 PRO 43 HB3 0.15 0.18 0.12 -0.04 2.02 2.44 2r5wB1 PRO 43 HG2 0.14 -0.04 0.10 -0.04 2.03 2.19 2r5wB1 PRO 43 HG3 0.17 0.03 0.10 -0.04 2.03 2.29 2r5wB1 PRO 43 HD2 0.09 0.08 0.20 -0.04 3.68 4.01 2r5wB1 PRO 43 HD3 0.11 0.13 0.23 -0.04 3.65 4.07 2r5wB1 ASN 44 H 0.04 0.43 0.05 -0.55 8.53 8.51 2r5wB1 ASN 44 HA 0.02 0.15 0.49 -0.75 4.76 4.66 2r5wB1 ASN 44 HB2 0.03 -0.13 0.17 -0.04 2.88 2.90 2r5wB1 ASN 44 HB3 0.03 0.15 -0.02 -0.04 2.79 2.92 2r5wB1 ASN 44 HD21 0.08 0.00 -0.03 -0.04 7.03 7.04 2r5wB1 ASN 44 HD22 0.06 0.13 -0.05 -0.04 7.74 7.84 2r5wB1 ILE 45 H -0.01 0.13 0.09 -0.55 8.25 7.92 2r5wB1 ILE 45 HA 0.06 0.14 0.32 -0.75 4.18 3.95 2r5wB1 ILE 45 HB 0.09 0.06 0.02 -0.04 1.89 2.01 2r5wB1 ILE 45 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.43 2r5wB1 ILE 45 HG13 0.05 -0.08 0.00 -0.04 1.21 1.14 2r5wB1 ILE 45 HG23 -0.35 -0.00 0.04 -0.04 0.93 0.58 2r5wB1 ILE 45 HD13 0.03 0.03 -0.05 -0.04 0.88 0.85 2r5wB1 LYS 46 H 0.07 -0.01 -0.31 -0.55 8.42 7.60 2r5wB1 LYS 46 HA 0.10 0.13 0.57 -0.75 4.32 4.37 2r5wB1 LYS 46 HB2 0.07 -0.01 -0.04 -0.04 1.87 1.85 2r5wB1 LYS 46 HB3 0.06 -0.00 -0.01 -0.04 1.79 1.80 2r5wB1 LYS 46 HG2 0.06 -0.09 -0.04 -0.04 1.46 1.35 2r5wB1 LYS 46 HG3 0.05 0.05 -0.05 -0.04 1.46 1.47 2r5wB1 LYS 46 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.66 2r5wB1 LYS 46 HD3 0.08 0.03 -0.04 -0.04 1.68 1.72 2r5wB1 LYS 46 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 2r5wB1 LYS 46 HE3 0.04 0.04 -0.02 -0.04 2.99 3.00 2r5wB1 ASN 47 H 0.05 0.03 -0.35 -0.55 8.53 7.70 2r5wB1 ASN 47 HA 0.00 0.17 0.77 -0.75 4.76 4.95 2r5wB1 ASN 47 HB2 0.05 -0.10 0.06 -0.04 2.88 2.86 2r5wB1 ASN 47 HB3 0.04 0.11 0.12 -0.04 2.79 3.02 2r5wB1 ASN 47 HD21 0.05 -0.09 -0.02 -0.04 7.03 6.92 2r5wB1 ASN 47 HD22 0.04 0.15 0.04 -0.04 7.74 7.93 2r5wB1 PRO 48 HA -0.03 0.05 0.36 -0.51 4.44 4.30 2r5wB1 PRO 48 HB2 -0.83 -0.03 -0.09 -0.04 2.28 1.28 2r5wB1 PRO 48 HB3 0.01 0.03 -0.01 -0.04 2.02 2.00 2r5wB1 PRO 48 HG2 -1.56 -0.05 -0.06 -0.04 2.03 0.32 2r5wB1 PRO 48 HG3 -0.24 0.08 -0.06 -0.04 2.03 1.77 2r5wB1 PRO 48 HD2 -0.18 0.08 -0.01 -0.04 3.68 3.52 2r5wB1 PRO 48 HD3 -0.03 0.21 -0.45 -0.04 3.65 3.33 2r5wB1 PHE 49 H -0.19 0.14 -0.28 -0.55 8.34 7.46 2r5wB1 PHE 49 HA 0.10 0.12 0.82 -0.75 4.62 4.90 2r5wB1 PHE 49 HB2 -0.08 0.08 -0.00 -0.04 3.15 3.11 2r5wB1 PHE 49 HB3 -0.12 -0.11 -0.00 -0.04 3.06 2.79 2r5wB1 PHE 49 HD2 -0.15 0.04 -0.09 -0.04 7.28 7.04 2r5wB1 PHE 49 HE2 -1.11 0.01 -0.14 -0.04 7.38 6.11 2r5wB1 PHE 49 HZ -0.40 0.04 -0.11 -0.04 7.32 6.81 2r5wB1 SER 50 H 0.25 0.05 0.17 -0.55 8.46 8.39 2r5wB1 SER 50 HA 0.13 0.24 0.48 -0.75 4.49 4.59 2r5wB1 SER 50 HB2 0.15 -0.03 0.20 -0.04 3.95 4.23 2r5wB1 SER 50 HB3 0.17 0.17 0.16 -0.04 3.93 4.39 2r5wB1 PHE 51 H 0.17 0.13 0.21 -0.55 8.34 8.29 2r5wB1 PHE 51 HA -0.05 0.20 0.56 -0.75 4.62 4.58 2r5wB1 PHE 51 HB2 -0.25 0.01 0.16 -0.04 3.15 3.04 2r5wB1 PHE 51 HB3 -0.04 -0.05 0.16 -0.04 3.06 3.09 2r5wB1 PHE 51 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.21 2r5wB1 PHE 51 HE2 0.01 0.07 -0.21 -0.04 7.38 7.21 2r5wB1 PHE 51 HZ 0.00 0.17 -0.25 -0.04 7.32 7.19 2r5wB1 GLU 52 H 0.08 0.12 -0.06 -0.55 8.60 8.20 2r5wB1 GLU 52 HA -0.39 0.12 0.32 -0.75 4.29 3.59 2r5wB1 GLU 52 HB2 0.04 -0.03 0.06 -0.04 2.09 2.13 2r5wB1 GLU 52 HB3 -0.03 0.06 -0.00 -0.04 1.99 1.98 2r5wB1 GLU 52 HG2 0.18 -0.07 0.05 -0.04 2.34 2.47 2r5wB1 GLU 52 HG3 0.09 0.07 0.03 -0.04 2.34 2.49 2r5wB1 GLN 53 H -0.02 0.02 -0.35 -0.55 8.47 7.57 2r5wB1 GLN 53 HA -0.16 0.08 0.46 -0.75 4.36 3.99 2r5wB1 GLN 53 HB2 0.03 0.01 0.10 -0.04 2.15 2.25 2r5wB1 GLN 53 HB3 -0.41 0.05 -0.01 -0.04 2.02 1.61 2r5wB1 GLN 53 HG2 0.37 0.07 0.02 -0.04 2.40 2.82 2r5wB1 GLN 53 HG3 0.17 -0.07 0.03 -0.04 2.39 2.47 2r5wB1 GLN 53 HE21 0.55 0.05 0.04 -0.04 6.97 7.58 2r5wB1 GLN 53 HE22 0.43 0.02 0.02 -0.04 7.69 8.12 2r5wB1 ARG 54 H -0.16 0.54 -0.17 -0.55 8.46 8.12 2r5wB1 ARG 54 HA -0.31 -0.04 0.43 -0.75 4.34 3.67 2r5wB1 ARG 54 HB2 -0.06 0.11 0.15 -0.04 1.90 2.05 2r5wB1 ARG 54 HB3 -0.03 -0.04 -0.04 -0.04 1.80 1.64 2r5wB1 ARG 54 HG2 0.06 0.07 0.12 -0.04 1.67 1.89 2r5wB1 ARG 54 HG3 0.08 -0.11 -0.05 -0.04 1.67 1.55 2r5wB1 ARG 54 HD2 0.17 -0.02 -0.00 -0.04 3.22 3.32 2r5wB1 ARG 54 HD3 0.15 0.01 -0.10 -0.04 3.22 3.23 2r5wB1 LYS 55 H -0.43 0.71 -0.08 -0.55 8.42 8.06 2r5wB1 LYS 55 HA -0.35 0.01 0.43 -0.75 4.32 3.66 2r5wB1 LYS 55 HB2 -0.86 0.02 0.02 -0.04 1.87 1.01 2r5wB1 LYS 55 HB3 -0.57 0.04 0.12 -0.04 1.79 1.34 2r5wB1 LYS 55 HG2 -0.26 0.00 -0.27 -0.04 1.46 0.90 2r5wB1 LYS 55 HG3 -0.26 -0.03 -0.03 -0.04 1.46 1.10 2r5wB1 LYS 55 HD2 -0.39 0.02 -0.07 -0.04 1.69 1.21 2r5wB1 LYS 55 HD3 -0.27 -0.04 -0.04 -0.04 1.68 1.29 2r5wB1 LYS 55 HE2 -0.10 -0.02 -0.04 -0.04 2.99 2.79 2r5wB1 LYS 55 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 2r5wB1 GLN 56 H -0.28 0.57 -0.16 -0.55 8.47 8.05 2r5wB1 GLN 56 HA -0.17 0.01 0.43 -0.75 4.36 3.87 2r5wB1 GLN 56 HB2 -0.12 0.05 0.14 -0.04 2.15 2.18 2r5wB1 GLN 56 HB3 -0.20 0.14 0.21 -0.04 2.02 2.12 2r5wB1 GLN 56 HG2 -0.05 -0.05 -0.16 -0.04 2.40 2.10 2r5wB1 GLN 56 HG3 -0.05 -0.02 0.01 -0.04 2.39 2.29 2r5wB1 GLN 56 HE21 0.14 0.00 -0.03 -0.04 6.97 7.04 2r5wB1 GLN 56 HE22 0.10 -0.02 -0.05 -0.04 7.69 7.68 2r5wB1 MET 57 H -0.39 0.67 -0.07 -0.55 8.47 8.13 2r5wB1 MET 57 HA -0.24 -0.05 0.39 -0.75 4.52 3.87 2r5wB1 MET 57 HB2 -0.43 0.16 0.24 -0.04 2.15 2.08 2r5wB1 MET 57 HB3 -0.30 -0.13 0.02 -0.04 2.03 1.57 2r5wB1 MET 57 HG2 -0.43 -0.11 0.07 -0.04 2.63 2.12 2r5wB1 MET 57 HG3 -1.00 0.11 0.05 -0.04 2.56 1.68 2r5wB1 MET 57 HE3 -0.25 0.01 0.07 -0.04 2.10 1.89 2r5wB1 ILE 58 H -0.42 0.73 -0.14 -0.55 8.25 7.87 2r5wB1 ILE 58 HA -1.08 -0.09 0.40 -0.75 4.18 2.67 2r5wB1 ILE 58 HB -0.48 0.16 0.18 -0.04 1.89 1.70 2r5wB1 ILE 58 HG12 -1.22 -0.14 -0.02 -0.04 1.49 0.08 2r5wB1 ILE 58 HG13 -0.53 0.11 0.07 -0.04 1.21 0.83 2r5wB1 ILE 58 HG23 -0.70 -0.01 -0.15 -0.04 0.93 0.03 2r5wB1 ILE 58 HD13 -0.60 -0.01 -0.17 -0.04 0.88 0.07 2r5wB1 GLU 59 H -0.32 0.68 0.01 -0.55 8.60 8.42 2r5wB1 GLU 59 HA -0.22 0.01 0.41 -0.75 4.29 3.74 2r5wB1 GLU 59 HB2 -0.18 0.08 0.17 -0.04 2.09 2.13 2r5wB1 GLU 59 HB3 -0.13 -0.04 0.01 -0.04 1.99 1.79 2r5wB1 GLU 59 HG2 -0.15 -0.00 0.03 -0.04 2.34 2.18 2r5wB1 GLU 59 HG3 -0.21 0.02 0.06 -0.04 2.34 2.17 2r5wB1 SER 60 H -0.18 0.65 -0.16 -0.55 8.46 8.23 2r5wB1 SER 60 HA -0.08 0.05 0.47 -0.75 4.49 4.17 2r5wB1 SER 60 HB2 -0.04 -0.14 0.12 -0.04 3.95 3.85 2r5wB1 SER 60 HB3 -0.07 0.11 0.10 -0.04 3.93 4.02 2r5wB1 ASP 61 H -0.21 0.58 -0.10 -0.55 8.40 8.12 2r5wB1 ASP 61 HA -0.02 -0.05 0.54 -0.75 4.63 4.34 2r5wB1 ASP 61 HB2 -0.26 0.17 0.15 -0.04 2.71 2.73 2r5wB1 ASP 61 HB3 0.11 -0.01 -0.03 -0.04 2.70 2.72 2r5wB1 LEU 62 H -0.24 0.74 0.04 -0.55 8.37 8.36 2r5wB1 LEU 62 HA -0.07 0.02 0.49 -0.75 4.35 4.04 2r5wB1 LEU 62 HB2 -0.18 0.09 0.09 -0.04 1.64 1.60 2r5wB1 LEU 62 HB3 -0.12 0.03 -0.03 -0.04 1.64 1.47 2r5wB1 LEU 62 HG -0.39 0.08 -0.04 -0.04 1.64 1.24 2r5wB1 LEU 62 HD13 -0.23 -0.00 -0.15 -0.04 0.93 0.50 2r5wB1 LEU 62 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.68 2r5wB1 GLN 63 H -0.10 0.54 -0.11 -0.55 8.47 8.25 2r5wB1 GLN 63 HA -0.05 0.06 0.57 -0.75 4.36 4.18 2r5wB1 GLN 63 HB2 -0.07 0.05 0.13 -0.04 2.15 2.22 2r5wB1 GLN 63 HB3 -0.05 0.07 0.14 -0.04 2.02 2.13 2r5wB1 GLN 63 HG2 -0.03 0.00 -0.10 -0.04 2.40 2.23 2r5wB1 GLN 63 HG3 -0.04 -0.02 0.03 -0.04 2.39 2.32 2r5wB1 GLN 63 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.84 2r5wB1 GLN 63 HE22 -0.05 0.04 -0.00 -0.04 7.69 7.63 2r5wB1 VAL 64 H -0.04 0.38 -0.11 -0.55 8.24 7.92 2r5wB1 VAL 64 HA -0.01 -0.01 0.46 -0.75 4.13 3.82 2r5wB1 VAL 64 HB 0.01 0.05 0.14 -0.04 2.12 2.28 2r5wB1 VAL 64 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.75 2r5wB1 VAL 64 HG23 0.01 0.00 0.03 -0.04 0.95 0.95 2r5wB1 ALA 65 H -0.02 0.21 -0.61 -0.55 8.40 7.43 2r5wB1 ALA 65 HA 0.01 0.07 0.37 -0.75 4.34 4.03 2r5wB1 ALA 65 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 2r5wB1 GLY 66 H -0.01 0.10 0.06 -0.55 8.43 8.03 2r5wB1 GLY 66 HA2 -0.03 0.17 0.16 -0.51 4.01 3.81 2r5wB1 GLY 66 HA3 -0.02 0.06 0.21 -0.51 4.01 3.75 2r5wB1 ILE 67 H -0.05 0.83 0.13 -0.55 8.25 8.61 2r5wB1 ILE 67 HA -0.04 0.10 0.72 -0.75 4.18 4.20 2r5wB1 ILE 67 HB -0.07 -0.09 0.01 -0.04 1.89 1.70 2r5wB1 ILE 67 HG12 -0.04 0.06 -0.13 -0.04 1.49 1.34 2r5wB1 ILE 67 HG13 -0.03 -0.02 -0.39 -0.04 1.21 0.73 2r5wB1 ILE 67 HG23 -0.07 0.03 -0.18 -0.04 0.93 0.66 2r5wB1 ILE 67 HD13 -0.05 -0.02 -0.11 -0.04 0.88 0.67 2r5wB1 ASP 68 H -0.04 0.19 0.10 -0.55 8.40 8.10 2r5wB1 ASP 68 HA -0.05 0.01 0.46 -0.75 4.63 4.30 2r5wB1 ASP 68 HB2 -0.04 0.08 0.14 -0.04 2.71 2.86 2r5wB1 ASP 68 HB3 -0.04 0.06 0.18 -0.04 2.70 2.85 2r5wB1 LEU 69 H -0.06 0.14 0.21 -0.55 8.37 8.12 2r5wB1 LEU 69 HA -0.09 0.12 0.31 -0.75 4.35 3.94 2r5wB1 LEU 69 HB2 -0.06 -0.03 0.11 -0.04 1.64 1.62 2r5wB1 LEU 69 HB3 -0.08 0.04 0.11 -0.04 1.64 1.67 2r5wB1 LEU 69 HG -0.07 0.06 0.08 -0.04 1.64 1.67 2r5wB1 LEU 69 HD13 -0.08 0.00 0.03 -0.04 0.93 0.83 2r5wB1 LEU 69 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.68 2r5wB1 ASP 70 H -0.05 0.01 -0.24 -0.55 8.40 7.57 2r5wB1 ASP 70 HA -0.05 0.12 0.56 -0.75 4.63 4.52 2r5wB1 ASP 70 HB2 -0.04 -0.03 -0.01 -0.04 2.71 2.60 2r5wB1 ASP 70 HB3 -0.03 0.06 0.01 -0.04 2.70 2.71 2r5wB1 THR 71 H -0.06 0.30 -0.32 -0.55 8.28 7.65 2r5wB1 THR 71 HA -0.06 0.20 0.78 -0.75 4.39 4.55 2r5wB1 THR 71 HB -0.06 0.19 0.26 -0.04 4.32 4.67 2r5wB1 THR 71 HG23 -0.05 -0.04 0.03 -0.04 1.22 1.12 2r5wB1 VAL 72 H -0.09 0.39 -0.52 -0.55 8.24 7.47 2r5wB1 VAL 72 HA -0.12 0.24 1.01 -0.75 4.13 4.50 2r5wB1 VAL 72 HB -0.12 -0.01 0.06 -0.04 2.12 2.01 2r5wB1 VAL 72 HG13 -0.15 -0.03 -0.17 -0.04 0.97 0.57 2r5wB1 VAL 72 HG23 -0.12 -0.00 -0.25 -0.04 0.95 0.54 2r5wB1 VAL 73 H -0.17 0.61 0.37 -0.55 8.24 8.50 2r5wB1 VAL 73 HA -0.14 0.15 0.57 -0.75 4.13 3.95 2r5wB1 VAL 73 HB -0.35 -0.04 0.12 -0.04 2.12 1.81 2r5wB1 VAL 73 HG13 -0.22 0.02 -0.12 -0.04 0.97 0.61 2r5wB1 VAL 73 HG23 -0.78 0.00 -0.07 -0.04 0.95 0.06 2r5wB1 ILE 74 H -0.06 0.24 0.15 -0.55 8.25 8.03 2r5wB1 ILE 74 HA -0.01 0.35 1.06 -0.75 4.18 4.82 2r5wB1 ILE 74 HB -0.05 -0.03 0.08 -0.04 1.89 1.84 2r5wB1 ILE 74 HG12 -0.14 0.03 -0.11 -0.04 1.49 1.23 2r5wB1 ILE 74 HG13 -0.13 -0.06 -0.57 -0.04 1.21 0.41 2r5wB1 ILE 74 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.77 2r5wB1 ILE 74 HD13 -0.23 -0.02 -0.05 -0.04 0.88 0.54 2r5wB1 GLU 75 H 0.11 0.78 0.41 -0.55 8.60 9.34 2r5wB1 GLU 75 HA 0.15 0.17 0.90 -0.75 4.29 4.75 2r5wB1 GLU 75 HB2 0.03 -0.04 -0.03 -0.04 2.09 2.00 2r5wB1 GLU 75 HB3 0.02 0.08 0.03 -0.04 1.99 2.08 2r5wB1 GLU 75 HG2 0.09 -0.08 -0.38 -0.04 2.34 1.93 2r5wB1 GLU 75 HG3 0.14 0.07 -0.07 -0.04 2.34 2.44 2r5wB1 PRO 76 HA -0.32 0.18 0.84 -0.51 4.44 4.62 2r5wB1 PRO 76 HB2 -0.77 -0.02 -0.08 -0.04 2.28 1.37 2r5wB1 PRO 76 HB3 -1.97 -0.05 0.05 -0.04 2.02 0.02 2r5wB1 PRO 76 HG2 -0.02 0.03 0.05 -0.04 2.03 2.06 2r5wB1 PRO 76 HG3 -0.43 0.02 0.05 -0.04 2.03 1.63 2r5wB1 PRO 76 HD2 -0.09 0.14 0.22 -0.04 3.68 3.91 2r5wB1 PRO 76 HD3 -0.20 0.16 0.22 -0.04 3.65 3.79 2r5wB1 LEU 77 H -0.11 0.81 0.28 -0.55 8.37 8.81 2r5wB1 LEU 77 HA 0.03 0.13 0.57 -0.75 4.35 4.33 2r5wB1 LEU 77 HB2 0.14 -0.06 -0.04 -0.04 1.64 1.64 2r5wB1 LEU 77 HB3 0.16 0.06 -0.02 -0.04 1.64 1.81 2r5wB1 LEU 77 HG -0.07 0.02 -0.39 -0.04 1.64 1.16 2r5wB1 LEU 77 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.61 2r5wB1 LEU 77 HD23 -0.36 0.03 -0.13 -0.04 0.89 0.39 2r5wB1 ALA 78 H 0.18 0.16 0.01 -0.55 8.40 8.20 2r5wB1 ALA 78 HA -0.02 0.22 0.68 -0.75 4.34 4.46 2r5wB1 ALA 78 HB3 -0.07 0.03 0.02 -0.04 1.41 1.34 2r5wB1 ASP 79 H -0.22 0.27 0.14 -0.55 8.40 8.04 2r5wB1 ASP 79 HA -0.23 0.05 0.65 -0.75 4.63 4.35 2r5wB1 ASP 79 HB2 -0.49 0.07 0.12 -0.04 2.71 2.38 2r5wB1 ASP 79 HB3 -1.40 -0.11 -0.03 -0.04 2.70 1.12 2r5wB1 TYR 80 H -0.15 0.21 -0.05 -0.55 8.29 7.74 2r5wB1 TYR 80 HA -0.13 0.18 0.56 -0.75 4.56 4.41 2r5wB1 TYR 80 HB2 0.16 0.01 0.01 -0.04 3.06 3.20 2r5wB1 TYR 80 HB3 0.07 -0.05 0.05 -0.04 2.98 3.01 2r5wB1 TYR 80 HD2 0.25 -0.02 -0.11 -0.04 7.15 7.22 2r5wB1 TYR 80 HE2 0.11 0.02 -0.10 -0.04 6.85 6.83 2r5wB1 PHE 81 H -0.82 0.21 -0.08 -0.55 8.34 7.10 2r5wB1 PHE 81 HA -0.56 0.09 0.26 -0.75 4.62 3.66 2r5wB1 PHE 81 HB2 -1.50 0.01 -0.02 -0.04 3.15 1.60 2r5wB1 PHE 81 HB3 -1.19 0.02 0.05 -0.04 3.06 1.90 2r5wB1 PHE 81 HD2 -0.57 0.00 -0.03 -0.04 7.28 6.64 2r5wB1 PHE 81 HE2 -0.15 0.04 -0.05 -0.04 7.38 7.17 2r5wB1 PHE 81 HZ -0.05 0.10 -0.07 -0.04 7.32 7.25 2r5wB1 TYR 82 H -0.00 -0.01 -0.47 -0.55 8.29 7.26 2r5wB1 TYR 82 HA 0.09 0.24 0.83 -0.75 4.56 4.98 2r5wB1 TYR 82 HB2 0.17 0.03 -0.07 -0.04 3.06 3.15 2r5wB1 TYR 82 HB3 0.12 0.09 0.10 -0.04 2.98 3.25 2r5wB1 TYR 82 HD2 0.16 0.07 -0.07 -0.04 7.15 7.27 2r5wB1 TYR 82 HE2 0.23 -0.09 -0.00 -0.04 6.85 6.95 2r5wB1 GLN 83 H 0.15 0.23 -0.31 -0.55 8.47 8.00 2r5wB1 GLN 83 HA 0.10 0.21 0.76 -0.75 4.36 4.67 2r5wB1 GLN 83 HB2 0.20 -0.03 0.09 -0.04 2.15 2.38 2r5wB1 GLN 83 HB3 0.05 -0.06 0.16 -0.04 2.02 2.13 2r5wB1 GLN 83 HG2 0.10 0.13 -0.02 -0.04 2.40 2.57 2r5wB1 GLN 83 HG3 0.20 -0.08 -0.42 -0.04 2.39 2.04 2r5wB1 GLN 83 HE21 0.05 0.06 -0.06 -0.04 6.97 6.98 2r5wB1 GLN 83 HE22 0.06 0.05 -0.02 -0.04 7.69 7.74 2r5wB1 GLU 84 H 0.08 0.26 -0.10 -0.55 8.60 8.30 2r5wB1 GLU 84 HA 0.17 0.08 0.38 -0.75 4.29 4.17 2r5wB1 GLU 84 HB2 0.09 0.02 0.08 -0.04 2.09 2.23 2r5wB1 GLU 84 HB3 0.18 0.05 -0.04 -0.04 1.99 2.14 2r5wB1 GLU 84 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.28 2r5wB1 GLU 84 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 2r5wB1 GLN 85 H 0.06 0.11 -0.30 -0.55 8.47 7.80 2r5wB1 GLN 85 HA 0.06 0.12 0.44 -0.75 4.36 4.22 2r5wB1 GLN 85 HB2 0.02 0.03 0.07 -0.04 2.15 2.22 2r5wB1 GLN 85 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 2r5wB1 GLN 85 HG2 -0.01 0.05 -0.01 -0.04 2.40 2.39 2r5wB1 GLN 85 HG3 -0.01 -0.01 -0.08 -0.04 2.39 2.25 2r5wB1 GLN 85 HE21 -0.05 0.09 0.02 -0.04 6.97 6.99 2r5wB1 GLN 85 HE22 -0.02 -0.05 0.04 -0.04 7.69 7.62 2r5wB1 LYS 86 H -0.05 0.25 -0.12 -0.55 8.42 7.94 2r5wB1 LYS 86 HA -0.16 0.09 0.52 -0.75 4.32 4.01 2r5wB1 LYS 86 HB2 -0.66 0.10 0.11 -0.04 1.87 1.39 2r5wB1 LYS 86 HB3 -0.93 0.01 0.01 -0.04 1.79 0.83 2r5wB1 LYS 86 HG2 -0.14 0.03 0.02 -0.04 1.46 1.33 2r5wB1 LYS 86 HG3 -0.10 -0.05 0.06 -0.04 1.46 1.33 2r5wB1 LYS 86 HD2 -0.09 -0.03 0.00 -0.04 1.69 1.53 2r5wB1 LYS 86 HD3 -0.12 0.02 -0.01 -0.04 1.68 1.53 2r5wB1 LYS 86 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2r5wB1 LYS 86 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2r5wB1 TRP 87 H 0.17 0.28 -0.30 -0.55 7.97 7.56 2r5wB1 TRP 87 HA 0.14 0.07 0.43 -0.75 4.62 4.51 2r5wB1 TRP 87 HB2 0.28 -0.06 0.03 -0.04 3.23 3.44 2r5wB1 TRP 87 HB3 0.18 0.15 0.10 -0.04 3.23 3.63 2r5wB1 TRP 87 HD1 0.27 0.14 -0.00 -0.04 7.22 7.59 2r5wB1 TRP 87 HE1 0.12 -0.03 -0.07 -0.04 10.20 10.18 2r5wB1 TRP 87 HE3 0.39 0.08 -0.25 -0.04 7.59 7.77 2r5wB1 TRP 87 HZ2 0.20 -0.02 -0.10 -0.04 7.44 7.48 2r5wB1 TRP 87 HZ3 0.84 0.03 -0.10 -0.04 7.13 7.86 2r5wB1 TRP 87 HH2 0.69 0.01 -0.09 -0.04 7.19 7.75 2r5wB1 GLN 88 H 0.34 0.51 -0.01 -0.55 8.47 8.76 2r5wB1 GLN 88 HA 0.40 0.03 0.44 -0.75 4.36 4.48 2r5wB1 GLN 88 HB2 0.10 0.02 0.23 -0.04 2.15 2.46 2r5wB1 GLN 88 HB3 -0.03 0.06 0.01 -0.04 2.02 2.03 2r5wB1 GLN 88 HG2 -0.25 0.02 0.01 -0.04 2.40 2.14 2r5wB1 GLN 88 HG3 0.50 -0.04 0.03 -0.04 2.39 2.84 2r5wB1 GLN 88 HE21 -0.16 -0.01 0.00 -0.04 6.97 6.76 2r5wB1 GLN 88 HE22 -0.27 0.10 0.04 -0.04 7.69 7.51 2r5wB1 ASP 89 H 0.03 0.54 -0.13 -0.55 8.40 8.30 2r5wB1 ASP 89 HA 0.06 0.05 0.46 -0.75 4.63 4.44 2r5wB1 ASP 89 HB2 -0.03 0.06 0.12 -0.04 2.71 2.81 2r5wB1 ASP 89 HB3 0.01 -0.02 0.02 -0.04 2.70 2.66 2r5wB1 GLU 90 H -0.06 0.43 -0.27 -0.55 8.60 8.15 2r5wB1 GLU 90 HA -0.01 0.02 0.40 -0.75 4.29 3.94 2r5wB1 GLU 90 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 2r5wB1 GLU 90 HB3 -0.07 0.04 0.18 -0.04 1.99 2.10 2r5wB1 GLU 90 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.27 2r5wB1 GLU 90 HG3 0.04 0.01 0.07 -0.04 2.34 2.41 2r5wB1 LEU 91 H -0.28 0.56 -0.19 -0.55 8.37 7.92 2r5wB1 LEU 91 HA -0.23 0.02 0.46 -0.75 4.35 3.85 2r5wB1 LEU 91 HB2 -0.87 -0.01 0.07 -0.04 1.64 0.79 2r5wB1 LEU 91 HB3 -0.17 0.16 0.11 -0.04 1.64 1.69 2r5wB1 LEU 91 HG -0.14 0.01 -0.25 -0.04 1.64 1.23 2r5wB1 LEU 91 HD13 -0.25 -0.02 -0.06 -0.04 0.93 0.56 2r5wB1 LEU 91 HD23 -0.54 -0.01 -0.09 -0.04 0.89 0.20 2r5wB1 ARG 92 H 0.10 0.46 -0.17 -0.55 8.46 8.30 2r5wB1 ARG 92 HA 0.39 -0.00 0.38 -0.75 4.34 4.35 2r5wB1 ARG 92 HB2 0.17 0.11 0.21 -0.04 1.90 2.36 2r5wB1 ARG 92 HB3 0.38 -0.03 -0.02 -0.04 1.80 2.08 2r5wB1 ARG 92 HG2 0.28 -0.04 0.02 -0.04 1.67 1.89 2r5wB1 ARG 92 HG3 0.26 0.16 0.05 -0.04 1.67 2.11 2r5wB1 ARG 92 HD2 0.09 -0.03 -0.03 -0.04 3.22 3.21 2r5wB1 ARG 92 HD3 0.18 -0.02 -0.01 -0.04 3.22 3.33 2r5wB1 LYS 93 H 0.09 0.64 -0.10 -0.55 8.42 8.50 2r5wB1 LYS 93 HA 0.12 0.00 0.36 -0.75 4.32 4.05 2r5wB1 LYS 93 HB2 0.04 0.09 0.12 -0.04 1.87 2.09 2r5wB1 LYS 93 HB3 0.03 0.10 0.04 -0.04 1.79 1.91 2r5wB1 LYS 93 HG2 0.04 -0.00 0.01 -0.04 1.46 1.47 2r5wB1 LYS 93 HG3 0.04 -0.03 0.00 -0.04 1.46 1.43 2r5wB1 LYS 93 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2r5wB1 LYS 93 HD3 0.02 0.02 -0.07 -0.04 1.68 1.60 2r5wB1 LYS 93 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 2r5wB1 LYS 93 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2r5wB1 ASN 94 H 0.00 0.41 -0.33 -0.55 8.53 8.07 2r5wB1 ASN 94 HA 0.02 0.02 0.37 -0.75 4.76 4.41 2r5wB1 ASN 94 HB2 -0.06 0.17 0.15 -0.04 2.88 3.09 2r5wB1 ASN 94 HB3 -0.01 -0.07 -0.10 -0.04 2.79 2.56 2r5wB1 ASN 94 HD21 -0.05 0.34 -0.18 -0.04 7.03 7.10 2r5wB1 ASN 94 HD22 -0.07 -0.10 -0.17 -0.04 7.74 7.35 2r5wB1 VAL 95 H -0.07 0.49 -0.14 -0.55 8.24 7.97 2r5wB1 VAL 95 HA -0.17 0.03 0.46 -0.75 4.13 3.69 2r5wB1 VAL 95 HB -0.42 0.10 0.15 -0.04 2.12 1.90 2r5wB1 VAL 95 HG13 -0.92 -0.02 -0.14 -0.04 0.97 -0.15 2r5wB1 VAL 95 HG23 -0.48 0.04 -0.05 -0.04 0.95 0.43 2r5wB1 TYR 96 H 0.02 0.76 0.01 -0.55 8.29 8.54 2r5wB1 TYR 96 HA 0.01 0.01 0.27 -0.75 4.56 4.09 2r5wB1 TYR 96 HB2 0.05 0.05 0.03 -0.04 3.06 3.15 2r5wB1 TYR 96 HB3 0.04 -0.01 0.06 -0.04 2.98 3.03 2r5wB1 TYR 96 HD2 0.12 0.04 -0.09 -0.04 7.15 7.17 2r5wB1 TYR 96 HE2 0.28 -0.01 -0.06 -0.04 6.85 7.02 2r5wB1 LYS 97 H 0.00 0.30 -0.60 -0.55 8.42 7.56 2r5wB1 LYS 97 HA -0.08 0.00 0.61 -0.75 4.32 4.09 2r5wB1 LYS 97 HB2 -0.09 0.02 0.11 -0.04 1.87 1.88 2r5wB1 LYS 97 HB3 -0.21 0.24 0.09 -0.04 1.79 1.87 2r5wB1 LYS 97 HG2 -0.75 0.01 -0.16 -0.04 1.46 0.52 2r5wB1 LYS 97 HG3 -0.21 -0.06 0.06 -0.04 1.46 1.21 2r5wB1 LYS 97 HD2 -0.07 -0.05 0.00 -0.04 1.69 1.53 2r5wB1 LYS 97 HD3 -0.09 0.03 0.00 -0.04 1.68 1.59 2r5wB1 LYS 97 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 2r5wB1 LYS 97 HE3 -0.11 -0.02 -0.00 -0.04 2.99 2.82 2r5wB1 HIS 98 H -0.02 0.48 -0.17 -0.55 8.41 8.15 2r5wB1 HIS 98 HA -0.02 0.14 0.78 -0.75 4.63 4.78 2r5wB1 HIS 98 HB2 -0.10 0.04 0.07 -0.04 3.26 3.24 2r5wB1 HIS 98 HB3 -0.06 -0.05 -0.02 -0.04 3.20 3.02 2r5wB1 HIS 98 HD2 -0.06 0.32 0.03 -0.04 6.97 7.22 2r5wB1 HIS 98 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 2r5wB1 ALA 99 H -0.01 0.51 0.18 -0.55 8.40 8.54 2r5wB1 ALA 99 HA -0.01 0.04 0.52 -0.75 4.34 4.14 2r5wB1 ALA 99 HB3 -0.04 -0.03 -0.05 -0.04 1.41 1.25 2r5wB1 LYS 100 H 0.04 0.11 0.14 -0.55 8.42 8.15 2r5wB1 LYS 100 HA 0.05 0.21 0.76 -0.75 4.32 4.58 2r5wB1 LYS 100 HB2 0.02 -0.00 0.01 -0.04 1.87 1.86 2r5wB1 LYS 100 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 2r5wB1 LYS 100 HG2 0.02 -0.03 -0.07 -0.04 1.46 1.34 2r5wB1 LYS 100 HG3 0.02 0.17 -0.44 -0.04 1.46 1.17 2r5wB1 LYS 100 HD2 0.01 0.02 -0.03 -0.04 1.69 1.66 2r5wB1 LYS 100 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 2r5wB1 LYS 100 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 2r5wB1 LYS 100 HE3 0.02 0.14 -0.05 -0.04 2.99 3.06 2r5wB1 ASN 101 H 0.03 0.14 0.08 -0.55 8.53 8.24 2r5wB1 ASN 101 HA 0.04 -0.04 0.35 -0.75 4.76 4.35 2r5wB1 ASN 101 HB2 0.02 0.03 0.02 -0.04 2.88 2.92 2r5wB1 ASN 101 HB3 0.02 0.01 0.12 -0.04 2.79 2.89 2r5wB1 ASN 101 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 2r5wB1 ASN 101 HD22 0.01 -0.00 0.03 -0.04 7.74 7.74 2r5wB1 ASN 102 H 0.06 0.04 0.14 -0.55 8.53 8.23 2r5wB1 ASN 102 HA 0.09 0.06 0.38 -0.75 4.76 4.53 2r5wB1 ASN 102 HB2 0.04 -0.09 -0.00 -0.04 2.88 2.79 2r5wB1 ASN 102 HB3 0.04 0.06 0.17 -0.04 2.79 3.02 2r5wB1 ASN 102 HD21 0.05 -0.02 0.01 -0.04 7.03 7.03 2r5wB1 ASN 102 HD22 0.04 -0.02 0.03 -0.04 7.74 7.74 2r5wB1 ASN 103 H 0.07 0.55 0.02 -0.55 8.53 8.62 2r5wB1 ASN 103 HA 0.03 0.07 0.74 -0.75 4.76 4.85 2r5wB1 ASN 103 HB2 0.03 -0.06 0.10 -0.04 2.88 2.90 2r5wB1 ASN 103 HB3 -0.01 0.09 -0.02 -0.04 2.79 2.81 2r5wB1 ASN 103 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 2r5wB1 ASN 103 HD22 0.02 0.09 -0.03 -0.04 7.74 7.78 2r5wB1 SER 104 H 0.05 0.12 0.20 -0.55 8.46 8.28 2r5wB1 SER 104 HA 0.13 0.14 0.75 -0.75 4.49 4.76 2r5wB1 SER 104 HB2 0.34 0.03 0.08 -0.04 3.95 4.36 2r5wB1 SER 104 HB3 0.08 0.08 0.16 -0.04 3.93 4.20 2r5wB1 ILE 105 H 0.10 0.25 0.20 -0.55 8.25 8.26 2r5wB1 ILE 105 HA -0.26 0.32 0.92 -0.75 4.18 4.41 2r5wB1 ILE 105 HB -0.42 0.01 0.08 -0.04 1.89 1.52 2r5wB1 ILE 105 HG12 -0.36 0.01 -0.16 -0.04 1.49 0.94 2r5wB1 ILE 105 HG13 -0.11 0.03 -0.68 -0.04 1.21 0.41 2r5wB1 ILE 105 HG23 -1.51 -0.02 -0.23 -0.04 0.93 -0.87 2r5wB1 ILE 105 HD13 -0.24 -0.01 -0.11 -0.04 0.88 0.47 2r5wB1 ALA 106 H -0.42 0.66 0.32 -0.55 8.40 8.41 2r5wB1 ALA 106 HA -0.24 0.20 0.78 -0.75 4.34 4.33 2r5wB1 ALA 106 HB3 -1.01 0.01 -0.14 -0.04 1.41 0.22 2r5wB1 ILE 107 H -0.04 0.66 0.17 -0.55 8.25 8.50 2r5wB1 ILE 107 HA -0.22 0.12 1.00 -0.75 4.18 4.33 2r5wB1 ILE 107 HB 0.14 0.05 0.19 -0.04 1.89 2.23 2r5wB1 ILE 107 HG12 -0.10 0.00 -0.05 -0.04 1.49 1.30 2r5wB1 ILE 107 HG13 0.34 0.11 -0.03 -0.04 1.21 1.60 2r5wB1 ILE 107 HG23 -0.29 -0.07 -0.13 -0.04 0.93 0.41 2r5wB1 ILE 107 HD13 -0.28 -0.02 -0.05 -0.04 0.88 0.48 2r5wB1 VAL 108 H -0.16 0.52 0.18 -0.55 8.24 8.22 2r5wB1 VAL 108 HA -0.31 0.26 0.84 -0.75 4.13 4.17 2r5wB1 VAL 108 HB -0.15 0.01 -0.01 -0.04 2.12 1.93 2r5wB1 VAL 108 HG13 0.04 -0.03 -0.01 -0.04 0.97 0.93 2r5wB1 VAL 108 HG23 -0.06 -0.00 0.01 -0.04 0.95 0.86 2r5wB1 GLY 109 H -0.49 0.22 -0.40 -0.55 8.43 7.21 2r5wB1 GLY 109 HA2 -0.48 0.09 0.62 -0.51 4.01 3.72 2r5wB1 GLY 109 HA3 0.02 -0.07 0.34 -0.51 4.01 3.79 2r5wB1 HIS 110 H 0.45 0.20 0.05 -0.55 8.41 8.55 2r5wB1 HIS 110 HA 0.13 -0.04 0.87 -0.75 4.63 4.84 2r5wB1 HIS 110 HB2 0.18 0.30 0.16 -0.04 3.26 3.86 2r5wB1 HIS 110 HB3 0.11 -0.11 0.05 -0.04 3.20 3.20 2r5wB1 HIS 110 HD2 0.24 0.00 0.03 -0.04 6.97 7.20 2r5wB1 HIS 110 HE1 0.10 0.02 0.03 -0.04 7.75 7.86 2r5wB1 ILE 111 H 0.15 -0.09 0.26 -0.55 8.25 8.02 2r5wB1 ILE 111 HA 0.24 0.08 0.25 -0.75 4.18 3.99 2r5wB1 ILE 111 HB 0.07 0.06 -0.07 -0.04 1.89 1.91 2r5wB1 ILE 111 HG12 0.09 -0.07 -0.10 -0.04 1.49 1.36 2r5wB1 ILE 111 HG13 0.07 -0.39 0.11 -0.04 1.21 0.96 2r5wB1 ILE 111 HG23 0.11 0.03 0.02 -0.04 0.93 1.05 2r5wB1 ILE 111 HD13 0.02 0.10 -0.24 -0.04 0.88 0.72 2r5wB1 LYS 112 H 0.12 -0.10 -0.33 -0.55 8.42 7.55 2r5wB1 LYS 112 HA 0.05 0.15 0.56 -0.75 4.32 4.33 2r5wB1 LYS 112 HB2 0.05 -0.12 0.18 -0.04 1.87 1.94 2r5wB1 LYS 112 HB3 0.03 0.05 0.11 -0.04 1.79 1.94 2r5wB1 LYS 112 HG2 0.02 0.09 -0.05 -0.04 1.46 1.48 2r5wB1 LYS 112 HG3 0.03 -0.12 -0.01 -0.04 1.46 1.33 2r5wB1 LYS 112 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 2r5wB1 LYS 112 HD3 -0.01 0.06 -0.09 -0.04 1.68 1.59 2r5wB1 LYS 112 HE2 0.01 -0.12 0.03 -0.04 2.99 2.87 2r5wB1 LYS 112 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 2r5wB1 ASP 113 H 0.05 0.06 0.11 -0.55 8.40 8.08 2r5wB1 ASP 113 HA 0.03 0.16 0.62 -0.75 4.63 4.69 2r5wB1 ASP 113 HB2 -0.00 0.00 0.11 -0.04 2.71 2.77 2r5wB1 ASP 113 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.72 2r5wB1 SER 114 H 0.01 0.17 0.16 -0.55 8.46 8.25 2r5wB1 SER 114 HA -0.03 -0.01 0.38 -0.75 4.49 4.08 2r5wB1 SER 114 HB2 0.08 0.08 -0.26 -0.04 3.95 3.81 2r5wB1 SER 114 HB3 0.15 0.03 0.09 -0.04 3.93 4.16 2r5wB1 SER 115 H 0.13 0.35 -0.70 -0.55 8.46 7.69 2r5wB1 SER 115 HA 0.17 -0.01 0.35 -0.75 4.49 4.24 2r5wB1 SER 115 HB2 -0.31 -0.04 -0.07 -0.04 3.95 3.48 2r5wB1 SER 115 HB3 0.17 0.48 -0.02 -0.04 3.93 4.52 2r5wB1 SER 116 H -0.01 0.15 -0.12 -0.55 8.46 7.93 2r5wB1 SER 116 HA -0.06 0.11 0.35 -0.75 4.49 4.14 2r5wB1 SER 116 HB2 -0.00 0.06 -0.05 -0.04 3.95 3.92 2r5wB1 SER 116 HB3 -0.01 0.08 0.08 -0.04 3.93 4.03 2r5wB1 TYR 117 H 0.05 0.04 -0.48 -0.55 8.29 7.35 2r5wB1 TYR 117 HA -0.09 0.06 0.30 -0.75 4.56 4.08 2r5wB1 TYR 117 HB2 -0.17 -0.08 0.08 -0.04 3.06 2.85 2r5wB1 TYR 117 HB3 -0.37 0.16 0.14 -0.04 2.98 2.87 2r5wB1 TYR 117 HD2 -0.37 0.01 -0.04 -0.04 7.15 6.71 2r5wB1 TYR 117 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 2r5wB1 TYR 118 H 0.01 0.40 -0.05 -0.55 8.29 8.10 2r5wB1 TYR 118 HA 0.24 0.02 0.44 -0.75 4.56 4.50 2r5wB1 TYR 118 HB2 0.26 0.06 0.13 -0.04 3.06 3.47 2r5wB1 TYR 118 HB3 0.40 0.05 -0.00 -0.04 2.98 3.39 2r5wB1 TYR 118 HD2 0.59 -0.01 -0.04 -0.04 7.15 7.65 2r5wB1 TYR 118 HE2 0.71 -0.02 -0.05 -0.04 6.85 7.45 2r5wB1 ILE 119 H 0.02 0.49 -0.09 -0.55 8.25 8.13 2r5wB1 ILE 119 HA 0.07 0.16 0.32 -0.75 4.18 3.98 2r5wB1 ILE 119 HB -0.08 0.02 0.07 -0.04 1.89 1.85 2r5wB1 ILE 119 HG12 -0.19 0.02 -0.03 -0.04 1.49 1.24 2r5wB1 ILE 119 HG13 -0.40 0.01 0.02 -0.04 1.21 0.81 2r5wB1 ILE 119 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.76 2r5wB1 ILE 119 HD13 -0.39 -0.05 -0.21 -0.04 0.88 0.18 2r5wB1 ARG 120 H -0.08 0.39 -0.24 -0.55 8.46 7.98 2r5wB1 ARG 120 HA -0.08 0.08 0.46 -0.75 4.34 4.04 2r5wB1 ARG 120 HB2 -0.10 0.09 0.13 -0.04 1.90 1.97 2r5wB1 ARG 120 HB3 -0.10 -0.05 -0.01 -0.04 1.80 1.60 2r5wB1 ARG 120 HG2 -0.04 -0.07 -0.00 -0.04 1.67 1.52 2r5wB1 ARG 120 HG3 -0.05 0.00 -0.00 -0.04 1.67 1.58 2r5wB1 ARG 120 HD2 -0.05 0.50 0.17 -0.04 3.22 3.80 2r5wB1 ARG 120 HD3 -0.03 -0.14 0.00 -0.04 3.22 3.01 2r5wB1 SER 121 H -0.32 0.38 -0.14 -0.55 8.46 7.83 2r5wB1 SER 121 HA -0.42 0.04 0.46 -0.75 4.49 3.80 2r5wB1 SER 121 HB2 -1.09 0.00 0.07 -0.04 3.95 2.89 2r5wB1 SER 121 HB3 -0.88 -0.11 0.07 -0.04 3.93 2.97 2r5wB1 PHE 122 H -0.11 0.69 -0.20 -0.55 8.34 8.17 2r5wB1 PHE 122 HA -0.38 0.11 0.87 -0.75 4.62 4.46 2r5wB1 PHE 122 HB2 -0.04 0.07 0.16 -0.04 3.15 3.30 2r5wB1 PHE 122 HB3 -0.89 -0.08 0.07 -0.04 3.06 2.12 2r5wB1 PHE 122 HD2 -0.29 0.05 0.02 -0.04 7.28 7.02 2r5wB1 PHE 122 HE2 0.29 0.02 -0.03 -0.04 7.38 7.63 2r5wB1 PHE 122 HZ 0.21 -0.06 -0.03 -0.04 7.32 7.40 2r5wB1 PRO 123 HA 0.01 0.19 0.53 -0.51 4.44 4.66 2r5wB1 PRO 123 HB2 -0.02 -0.04 -0.01 -0.04 2.28 2.17 2r5wB1 PRO 123 HB3 -0.04 0.05 0.11 -0.04 2.02 2.10 2r5wB1 PRO 123 HG2 -0.09 -0.07 0.04 -0.04 2.03 1.87 2r5wB1 PRO 123 HG3 -0.09 0.02 0.03 -0.04 2.03 1.95 2r5wB1 PRO 123 HD2 -0.21 0.17 -0.10 -0.04 3.68 3.49 2r5wB1 PRO 123 HD3 -0.16 0.36 -0.34 -0.04 3.65 3.48 2r5wB1 GLU 124 H -0.16 0.05 -0.26 -0.55 8.60 7.68 2r5wB1 GLU 124 HA 0.04 0.10 0.34 -0.75 4.29 4.01 2r5wB1 GLU 124 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 2r5wB1 GLU 124 HB3 -0.07 -0.03 0.05 -0.04 1.99 1.90 2r5wB1 GLU 124 HG2 -0.63 0.07 -0.33 -0.04 2.34 1.41 2r5wB1 GLU 124 HG3 -0.02 -0.02 -0.05 -0.04 2.34 2.20 2r5wB1 TRP 125 H 0.04 0.31 -0.41 -0.55 7.97 7.37 2r5wB1 TRP 125 HA 0.05 0.18 1.01 -0.75 4.62 5.12 2r5wB1 TRP 125 HB2 0.03 0.01 -0.01 -0.04 3.23 3.22 2r5wB1 TRP 125 HB3 -0.06 0.01 -0.09 -0.04 3.23 3.06 2r5wB1 TRP 125 HD1 0.08 0.24 -0.23 -0.04 7.22 7.27 2r5wB1 TRP 125 HE1 0.21 0.00 -0.11 -0.04 10.20 10.26 2r5wB1 TRP 125 HE3 -0.29 0.00 -0.10 -0.04 7.59 7.16 2r5wB1 TRP 125 HZ2 -0.32 0.00 -0.05 -0.04 7.44 7.04 2r5wB1 TRP 125 HZ3 -0.86 -0.05 -0.12 -0.04 7.13 6.06 2r5wB1 TRP 125 HH2 -0.28 -0.03 -0.18 -0.04 7.19 6.66 2r5wB1 ASP 126 H 0.17 0.36 0.34 -0.55 8.40 8.72 2r5wB1 ASP 126 HA 0.18 0.14 0.64 -0.75 4.63 4.85 2r5wB1 ASP 126 HB2 -0.03 0.01 0.12 -0.04 2.71 2.77 2r5wB1 ASP 126 HB3 0.14 -0.02 0.14 -0.04 2.70 2.92 2r5wB1 TYR 127 H 0.18 0.23 0.21 -0.55 8.29 8.37 2r5wB1 TYR 127 HA 0.01 0.23 1.03 -0.75 4.56 5.07 2r5wB1 TYR 127 HB2 0.10 0.10 -0.14 -0.04 3.06 3.08 2r5wB1 TYR 127 HB3 0.07 -0.03 0.03 -0.04 2.98 3.01 2r5wB1 TYR 127 HD2 0.10 0.04 -0.15 -0.04 7.15 7.09 2r5wB1 TYR 127 HE2 0.16 -0.07 -0.17 -0.04 6.85 6.72 2r5wB1 ILE 128 H -0.71 0.70 0.25 -0.55 8.25 7.94 2r5wB1 ILE 128 HA -0.09 0.14 0.81 -0.75 4.18 4.30 2r5wB1 ILE 128 HB -0.23 -0.08 0.03 -0.04 1.89 1.58 2r5wB1 ILE 128 HG12 -0.03 0.07 -0.15 -0.04 1.49 1.34 2r5wB1 ILE 128 HG13 -0.23 -0.16 -0.60 -0.04 1.21 0.18 2r5wB1 ILE 128 HG23 -0.05 0.05 -0.12 -0.04 0.93 0.77 2r5wB1 ILE 128 HD13 -0.24 0.01 -0.21 -0.04 0.88 0.40 2r5wB1 GLY 129 H 0.00 0.17 0.02 -0.55 8.43 8.08 2r5wB1 GLY 129 HA2 -0.06 0.04 0.50 -0.51 4.01 3.98 2r5wB1 GLY 129 HA3 0.12 -0.01 0.24 -0.51 4.01 3.85 2r5wB1 VAL 130 H 0.02 -0.13 0.29 -0.55 8.24 7.88 2r5wB1 VAL 130 HA 0.02 0.30 0.95 -0.75 4.13 4.65 2r5wB1 VAL 130 HB 0.07 -0.08 -0.02 -0.04 2.12 2.05 2r5wB1 VAL 130 HG13 -0.03 0.04 -0.11 -0.04 0.97 0.83 2r5wB1 VAL 130 HG23 0.08 0.09 0.15 -0.04 0.95 1.23 2r5wB1 ASP 131 H 0.06 -0.30 0.27 -0.55 8.40 7.88 2r5wB1 ASP 131 HA -0.05 0.03 0.28 -0.75 4.63 4.13 2r5wB1 ASP 131 HB2 0.00 0.00 0.13 -0.04 2.71 2.80 2r5wB1 ASP 131 HB3 -0.03 0.12 0.03 -0.04 2.70 2.78 2r5wB1 ASN 132 H -1.50 0.02 0.18 -0.55 8.53 6.69 2r5wB1 ASN 132 HA -0.11 0.09 0.25 -0.75 4.76 4.24 2r5wB1 ASN 132 HB2 -0.04 -0.13 0.18 -0.04 2.88 2.86 2r5wB1 ASN 132 HB3 0.00 0.09 0.22 -0.04 2.79 3.07 2r5wB1 ASN 132 HD21 0.43 0.12 0.05 -0.04 7.03 7.58 2r5wB1 ASN 132 HD22 0.19 -0.07 0.09 -0.04 7.74 7.90 2r5wB1 TYR 133 H -0.32 0.21 0.21 -0.55 8.29 7.84 2r5wB1 TYR 133 HA -0.00 0.12 0.18 -0.75 4.56 4.11 2r5wB1 TYR 133 HB2 -0.03 0.06 0.03 -0.04 3.06 3.08 2r5wB1 TYR 133 HB3 0.00 0.07 0.13 -0.04 2.98 3.14 2r5wB1 TYR 133 HD2 0.01 -0.02 0.10 -0.04 7.15 7.20 2r5wB1 TYR 133 HE2 0.08 0.04 0.00 -0.04 6.85 6.93 2r5wB1 LYS 134 H 0.21 0.01 -0.27 -0.55 8.42 7.82 2r5wB1 LYS 134 HA -0.12 0.21 0.95 -0.75 4.32 4.61 2r5wB1 LYS 134 HB2 0.07 -0.06 0.03 -0.04 1.87 1.87 2r5wB1 LYS 134 HB3 -0.51 0.01 -0.09 -0.04 1.79 1.16 2r5wB1 LYS 134 HG2 -0.11 0.10 -0.06 -0.04 1.46 1.35 2r5wB1 LYS 134 HG3 -0.02 -0.05 -0.12 -0.04 1.46 1.23 2r5wB1 LYS 134 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 2r5wB1 LYS 134 HD3 -0.16 0.03 -0.04 -0.04 1.68 1.47 2r5wB1 LYS 134 HE2 -0.10 0.03 -0.05 -0.04 2.99 2.83 2r5wB1 LYS 134 HE3 -0.11 -0.02 -0.05 -0.04 2.99 2.77 2r5wB1 ASN 135 H -0.26 0.21 0.05 -0.55 8.53 7.98 2r5wB1 ASN 135 HA -0.10 0.14 0.44 -0.75 4.76 4.48 2r5wB1 ASN 135 HB2 -0.13 -0.02 0.19 -0.04 2.88 2.88 2r5wB1 ASN 135 HB3 -0.07 0.02 0.02 -0.04 2.79 2.72 2r5wB1 ASN 135 HD21 -0.04 0.06 -0.02 -0.04 7.03 6.99 2r5wB1 ASN 135 HD22 -0.04 -0.01 -0.05 -0.04 7.74 7.60 2r5wB1 PHE 136 H -0.04 0.32 0.11 -0.55 8.34 8.19 2r5wB1 PHE 136 HA -0.43 0.13 0.64 -0.75 4.62 4.22 2r5wB1 PHE 136 HB2 -0.47 0.01 0.15 -0.04 3.15 2.80 2r5wB1 PHE 136 HB3 -1.11 0.00 -0.00 -0.04 3.06 1.91 2r5wB1 PHE 136 HD2 -0.87 0.07 -0.05 -0.04 7.28 6.38 2r5wB1 PHE 136 HE2 -0.29 0.15 -0.11 -0.04 7.38 7.09 2r5wB1 PHE 136 HZ -0.18 0.12 -0.06 -0.04 7.32 7.16 2r5wB1 ASN 137 H 0.18 0.28 0.10 -0.55 8.53 8.55 2r5wB1 ASN 137 HA 0.11 0.07 0.44 -0.75 4.76 4.63 2r5wB1 ASN 137 HB2 0.06 0.11 -0.00 -0.04 2.88 3.01 2r5wB1 ASN 137 HB3 0.15 0.04 0.17 -0.04 2.79 3.12 2r5wB1 ASN 137 HD21 0.06 0.07 0.01 -0.04 7.03 7.13 2r5wB1 ASN 137 HD22 0.09 0.02 0.05 -0.04 7.74 7.85 2r5wB1 ALA 138 H 0.16 0.24 0.25 -0.55 8.40 8.50 2r5wB1 ALA 138 HA 0.21 0.10 0.34 -0.75 4.34 4.23 2r5wB1 ALA 138 HB3 0.15 0.04 0.13 -0.04 1.41 1.69 2r5wB1 THR 139 H 0.10 0.07 -0.05 -0.55 8.28 7.86 2r5wB1 THR 139 HA 0.09 0.14 0.44 -0.75 4.39 4.30 2r5wB1 THR 139 HB 0.06 -0.07 0.07 -0.04 4.32 4.34 2r5wB1 THR 139 HG23 0.06 0.03 -0.12 -0.04 1.22 1.15 2r5wB1 GLU 140 H 0.09 0.04 -0.21 -0.55 8.60 7.97 2r5wB1 GLU 140 HA 0.03 0.07 0.44 -0.75 4.29 4.08 2r5wB1 GLU 140 HB2 0.07 -0.01 0.09 -0.04 2.09 2.20 2r5wB1 GLU 140 HB3 0.13 0.06 0.10 -0.04 1.99 2.24 2r5wB1 GLU 140 HG2 0.06 0.01 -0.22 -0.04 2.34 2.15 2r5wB1 GLU 140 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 2r5wB1 PHE 141 H 0.10 0.43 -0.30 -0.55 8.34 8.02 2r5wB1 PHE 141 HA -0.32 -0.01 0.50 -0.75 4.62 4.04 2r5wB1 PHE 141 HB2 -0.98 -0.07 0.06 -0.04 3.15 2.13 2r5wB1 PHE 141 HB3 -0.21 0.20 0.21 -0.04 3.06 3.22 2r5wB1 PHE 141 HD2 -0.69 0.03 -0.09 -0.04 7.28 6.49 2r5wB1 PHE 141 HE2 -0.28 0.05 -0.05 -0.04 7.38 7.05 2r5wB1 PHE 141 HZ -0.18 0.00 -0.07 -0.04 7.32 7.03 2r5wB1 ARG 142 H 0.10 0.49 0.05 -0.55 8.46 8.55 2r5wB1 ARG 142 HA -0.13 0.00 0.36 -0.75 4.34 3.82 2r5wB1 ARG 142 HB2 0.04 0.04 0.21 -0.04 1.90 2.15 2r5wB1 ARG 142 HB3 -0.25 0.01 0.04 -0.04 1.80 1.56 2r5wB1 ARG 142 HG2 0.02 -0.08 0.03 -0.04 1.67 1.60 2r5wB1 ARG 142 HG3 0.14 0.08 0.15 -0.04 1.67 2.00 2r5wB1 ARG 142 HD2 0.13 -0.05 0.11 -0.04 3.22 3.38 2r5wB1 ARG 142 HD3 0.09 0.03 0.04 -0.04 3.22 3.34 2r5wB1 GLN 143 H -0.02 0.55 -0.11 -0.55 8.47 8.35 2r5wB1 GLN 143 HA 0.13 0.03 0.39 -0.75 4.36 4.15 2r5wB1 GLN 143 HB2 0.02 0.02 0.12 -0.04 2.15 2.27 2r5wB1 GLN 143 HB3 0.05 -0.00 0.01 -0.04 2.02 2.04 2r5wB1 GLN 143 HG2 0.08 0.17 0.05 -0.04 2.40 2.65 2r5wB1 GLN 143 HG3 0.07 -0.04 -0.03 -0.04 2.39 2.34 2r5wB1 GLN 143 HE21 0.23 -0.02 -0.05 -0.04 6.97 7.09 2r5wB1 GLN 143 HE22 0.19 0.00 -0.05 -0.04 7.69 7.79 2r5wB1 LYS 144 H -0.11 0.42 -0.13 -0.55 8.42 8.05 2r5wB1 LYS 144 HA -0.03 0.03 0.45 -0.75 4.32 4.01 2r5wB1 LYS 144 HB2 -0.25 0.10 0.12 -0.04 1.87 1.81 2r5wB1 LYS 144 HB3 -0.09 -0.07 0.03 -0.04 1.79 1.62 2r5wB1 LYS 144 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.37 2r5wB1 LYS 144 HG3 -0.09 0.33 0.16 -0.04 1.46 1.82 2r5wB1 LYS 144 HD2 -0.06 -0.05 -0.04 -0.04 1.69 1.50 2r5wB1 LYS 144 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 2r5wB1 LYS 144 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2r5wB1 LYS 144 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 2r5wB1 PHE 145 H -0.23 0.54 -0.07 -0.55 8.34 8.04 2r5wB1 PHE 145 HA -0.13 0.12 0.42 -0.75 4.62 4.27 2r5wB1 PHE 145 HB2 -0.56 -0.04 0.08 -0.04 3.15 2.59 2r5wB1 PHE 145 HB3 -0.39 0.05 0.16 -0.04 3.06 2.84 2r5wB1 PHE 145 HD2 -0.05 0.02 -0.14 -0.04 7.28 7.08 2r5wB1 PHE 145 HE2 0.37 0.02 -0.13 -0.04 7.38 7.60 2r5wB1 PHE 145 HZ 0.51 -0.01 -0.09 -0.04 7.32 7.69 2r5wB1 TYR 146 H -0.18 0.75 -0.09 -0.55 8.29 8.21 2r5wB1 TYR 146 HA -0.15 0.01 0.48 -0.75 4.56 4.14 2r5wB1 TYR 146 HB2 -0.00 0.11 0.12 -0.04 3.06 3.25 2r5wB1 TYR 146 HB3 -0.08 -0.09 0.11 -0.04 2.98 2.88 2r5wB1 TYR 146 HD2 -0.06 -0.01 -0.10 -0.04 7.15 6.93 2r5wB1 TYR 146 HE2 0.16 -0.01 -0.05 -0.04 6.85 6.92 2r5wB1 ASN 147 H 0.04 0.28 -0.49 -0.55 8.53 7.81 2r5wB1 ASN 147 HA 0.05 0.13 0.88 -0.75 4.76 5.06 2r5wB1 ASN 147 HB2 0.02 0.04 0.20 -0.04 2.88 3.10 2r5wB1 ASN 147 HB3 0.02 -0.08 0.22 -0.04 2.79 2.91 2r5wB1 ASN 147 HD21 0.04 -0.09 -0.05 -0.04 7.03 6.89 2r5wB1 ASN 147 HD22 0.04 0.21 -0.06 -0.04 7.74 7.88 2r5wB1 GLY 148 H 0.05 0.45 -0.40 -0.55 8.43 7.99 2r5wB1 GLY 148 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 2r5wB1 GLY 148 HA3 0.03 0.05 0.47 -0.51 4.01 4.06 2r5wB1 ILE 149 H 0.00 0.61 -0.14 -0.55 8.25 8.18 2r5wB1 ILE 149 HA 0.04 0.17 0.96 -0.75 4.18 4.61 2r5wB1 ILE 149 HB -0.02 0.02 -0.05 -0.04 1.89 1.80 2r5wB1 ILE 149 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.36 2r5wB1 ILE 149 HG13 0.02 0.09 -0.45 -0.04 1.21 0.82 2r5wB1 ILE 149 HG23 -0.01 -0.05 -0.32 -0.04 0.93 0.51 2r5wB1 ILE 149 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.79 2r5wB1 ILE 150 H 0.08 0.23 0.08 -0.55 8.25 8.09 2r5wB1 ILE 150 HA -0.07 0.16 0.84 -0.75 4.18 4.36 2r5wB1 ILE 150 HB 0.16 0.01 0.10 -0.04 1.89 2.12 2r5wB1 ILE 150 HG12 0.32 -0.02 -0.11 -0.04 1.49 1.64 2r5wB1 ILE 150 HG13 0.34 0.05 -0.27 -0.04 1.21 1.29 2r5wB1 ILE 150 HG23 -0.00 -0.02 -0.25 -0.04 0.93 0.61 2r5wB1 ILE 150 HD13 0.37 0.02 -0.16 -0.04 0.88 1.07 2r5wB1 SER 151 H -0.30 0.22 -0.00 -0.55 8.46 7.83 2r5wB1 SER 151 HA 0.03 0.08 0.44 -0.75 4.49 4.29 2r5wB1 SER 151 HB2 0.18 -0.06 0.12 -0.04 3.95 4.16 2r5wB1 SER 151 HB3 0.20 -0.02 0.02 -0.04 3.93 4.08 2r5wB1 LYS 152 H 0.04 0.23 0.24 -0.55 8.42 8.37 2r5wB1 LYS 152 HA -0.15 0.09 0.23 -0.75 4.32 3.73 2r5wB1 LYS 152 HB2 0.04 -0.04 0.13 -0.04 1.87 1.96 2r5wB1 LYS 152 HB3 0.02 0.06 0.07 -0.04 1.79 1.90 2r5wB1 LYS 152 HG2 -0.08 0.02 0.05 -0.04 1.46 1.41 2r5wB1 LYS 152 HG3 0.02 0.06 0.17 -0.04 1.46 1.67 2r5wB1 LYS 152 HD2 0.08 -0.03 0.05 -0.04 1.69 1.75 2r5wB1 LYS 152 HD3 0.16 0.04 0.04 -0.04 1.68 1.89 2r5wB1 LYS 152 HE2 0.13 0.04 0.06 -0.04 2.99 3.18 2r5wB1 LYS 152 HE3 0.08 -0.03 0.05 -0.04 2.99 3.05 2r5wB1 GLN 153 H 0.14 0.06 -0.23 -0.55 8.47 7.89 2r5wB1 GLN 153 HA 0.08 0.17 0.23 -0.75 4.36 4.08 2r5wB1 GLN 153 HB2 0.05 0.03 0.07 -0.04 2.15 2.27 2r5wB1 GLN 153 HB3 0.07 0.00 0.05 -0.04 2.02 2.10 2r5wB1 GLN 153 HG2 0.06 0.00 -0.35 -0.04 2.40 2.07 2r5wB1 GLN 153 HG3 -0.02 0.02 -0.08 -0.04 2.39 2.27 2r5wB1 GLN 153 HE21 0.20 0.02 -0.04 -0.04 6.97 7.11 2r5wB1 GLN 153 HE22 0.15 0.00 -0.07 -0.04 7.69 7.74 2r5wB1 TYR 154 H 0.41 0.41 -0.45 -0.55 8.29 8.11 2r5wB1 TYR 154 HA 0.03 0.02 0.74 -0.75 4.56 4.60 2r5wB1 TYR 154 HB2 0.15 0.23 0.04 -0.04 3.06 3.44 2r5wB1 TYR 154 HB3 -0.15 -0.08 -0.04 -0.04 2.98 2.68 2r5wB1 TYR 154 HD2 0.00 -0.03 -0.10 -0.04 7.15 6.98 2r5wB1 TYR 154 HE2 0.07 -0.01 -0.26 -0.04 6.85 6.61 2r5wB1 MET 155 H 0.08 0.53 -0.14 -0.55 8.47 8.39 2r5wB1 MET 155 HA 0.01 -0.07 0.34 -0.75 4.52 4.05 2r5wB1 MET 155 HB2 -0.13 0.22 0.17 -0.04 2.15 2.36 2r5wB1 MET 155 HB3 -0.02 -0.04 0.03 -0.04 2.03 1.96 2r5wB1 MET 155 HG2 -0.06 0.07 -0.12 -0.04 2.63 2.48 2r5wB1 MET 155 HG3 -0.63 0.03 -0.09 -0.04 2.56 1.82 2r5wB1 MET 155 HE3 -0.17 0.02 -0.20 -0.04 2.10 1.72 2r5wB1 CYS 156 H 0.05 0.06 0.16 -0.55 8.50 8.22 2r5wB1 CYS 156 HA 0.03 0.11 0.39 -0.75 4.58 4.35 2r5wB1 CYS 156 HB2 0.09 -0.14 0.08 -0.04 2.97 2.96 2r5wB1 CYS 156 HB3 0.07 0.14 -0.01 -0.04 2.97 3.13 2r5wB1 SER 157 H 0.10 -0.09 -0.17 -0.55 8.46 7.75 2r5wB1 SER 157 HA 0.09 0.21 0.79 -0.75 4.49 4.82 2r5wB1 SER 157 HB2 0.08 -0.00 -0.09 -0.04 3.95 3.89 2r5wB1 SER 157 HB3 0.17 -0.10 0.00 -0.04 3.93 3.96 2r5wB1 ASN 158 H 0.11 0.18 0.11 -0.55 8.53 8.39 2r5wB1 ASN 158 HA 0.23 0.22 0.78 -0.75 4.76 5.24 2r5wB1 ASN 158 HB2 0.11 -0.01 0.14 -0.04 2.88 3.08 2r5wB1 ASN 158 HB3 0.09 0.07 0.02 -0.04 2.79 2.93 2r5wB1 ASN 158 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 2r5wB1 ASN 158 HD22 0.05 0.03 -0.01 -0.04 7.74 7.77 2r5wB1 ASP 159 H 0.14 0.04 -0.16 -0.55 8.40 7.87 2r5wB1 ASP 159 HA -0.02 0.26 0.76 -0.75 4.63 4.88 2r5wB1 ASP 159 HB2 0.02 0.07 -0.01 -0.04 2.71 2.75 2r5wB1 ASP 159 HB3 0.01 -0.05 0.13 -0.04 2.70 2.75 2r5wB1 PRO 160 HA -1.23 0.08 0.24 -0.51 4.44 3.02 2r5wB1 PRO 160 HB2 -0.34 0.05 -0.00 -0.04 2.28 1.96 2r5wB1 PRO 160 HB3 -0.94 0.05 0.04 -0.04 2.02 1.12 2r5wB1 PRO 160 HG2 -0.18 0.03 -0.00 -0.04 2.03 1.84 2r5wB1 PRO 160 HG3 -0.19 0.07 0.04 -0.04 2.03 1.92 2r5wB1 PRO 160 HD2 -0.12 0.07 0.20 -0.04 3.68 3.79 2r5wB1 PRO 160 HD3 -0.17 0.25 0.13 -0.04 3.65 3.82 2r5wB1 LYS 161 H -0.13 0.01 -0.66 -0.55 8.42 7.07 2r5wB1 LYS 161 HA -0.07 0.19 0.62 -0.75 4.32 4.30 2r5wB1 LYS 161 HB2 -0.04 -0.02 -0.02 -0.04 1.87 1.75 2r5wB1 LYS 161 HB3 -0.04 0.02 0.09 -0.04 1.79 1.83 2r5wB1 LYS 161 HG2 -0.06 0.06 -0.08 -0.04 1.46 1.35 2r5wB1 LYS 161 HG3 -0.08 -0.06 -0.10 -0.04 1.46 1.18 2r5wB1 LYS 161 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 2r5wB1 LYS 161 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.59 2r5wB1 LYS 161 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.89 2r5wB1 LYS 161 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 2r5wB1 LEU 162 H -0.05 0.47 -0.25 -0.55 8.37 7.99 2r5wB1 LEU 162 HA 0.00 0.22 0.93 -0.75 4.35 4.74 2r5wB1 LEU 162 HB2 0.02 -0.03 0.02 -0.04 1.64 1.61 2r5wB1 LEU 162 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 2r5wB1 LEU 162 HG -0.01 -0.11 -0.44 -0.04 1.64 1.03 2r5wB1 LEU 162 HD13 0.00 0.01 -0.03 -0.04 0.93 0.86 2r5wB1 LEU 162 HD23 -0.01 0.06 -0.03 -0.04 0.89 0.87 2r5wB1 GLY 163 H 0.01 0.20 0.11 -0.55 8.43 8.21 2r5wB1 GLY 163 HA2 -0.00 0.10 0.17 -0.51 4.01 3.77 2r5wB1 GLY 163 HA3 0.05 0.01 0.18 -0.51 4.01 3.74 2r5wB1 THR 164 H 0.02 0.16 0.16 -0.55 8.28 8.07 2r5wB1 THR 164 HA -0.02 0.06 0.51 -0.75 4.39 4.18 2r5wB1 THR 164 HB 0.03 -0.05 0.15 -0.04 4.32 4.41 2r5wB1 THR 164 HG23 -0.09 0.05 -0.10 -0.04 1.22 1.03 2r5wB1 TYR 165 H 0.19 0.03 -0.13 -0.55 8.29 7.84 2r5wB1 TYR 165 HA 0.08 0.01 0.30 -0.75 4.56 4.20 2r5wB1 TYR 165 HB2 0.06 -0.08 0.04 -0.04 3.06 3.04 2r5wB1 TYR 165 HB3 0.05 0.31 0.01 -0.04 2.98 3.31 2r5wB1 TYR 165 HD2 0.08 0.02 -0.24 -0.04 7.15 6.97 2r5wB1 TYR 165 HE2 0.07 0.05 -0.14 -0.04 6.85 6.79 2r5wB1 ASN 166 H 0.13 0.40 -0.59 -0.55 8.53 7.92 2r5wB1 ASN 166 HA 0.00 0.27 0.35 -0.75 4.76 4.63 2r5wB1 ASN 166 HB2 -0.00 -0.12 -0.78 -0.04 2.88 1.93 2r5wB1 ASN 166 HB3 0.05 0.02 -0.28 -0.04 2.79 2.54 2r5wB1 ASN 166 HD21 -0.03 -0.07 -0.01 -0.04 7.03 6.88 2r5wB1 ASN 166 HD22 -0.05 0.35 0.17 -0.04 7.74 8.17 2r5wB1 PHE 167 H 0.19 0.40 -0.12 -0.55 8.34 8.25 2r5wB1 PHE 167 HA 0.01 0.02 0.39 -0.75 4.62 4.28 2r5wB1 PHE 167 HB2 -0.08 -0.01 0.05 -0.04 3.15 3.07 2r5wB1 PHE 167 HB3 -0.13 0.07 0.15 -0.04 3.06 3.11 2r5wB1 PHE 167 HD2 -0.24 0.04 -0.21 -0.04 7.28 6.83 2r5wB1 PHE 167 HE2 -0.50 -0.00 -0.06 -0.04 7.38 6.78 2r5wB1 PHE 167 HZ 0.09 -0.04 -0.02 -0.04 7.32 7.32 2r5wB1 LEU 168 H 0.21 0.62 -0.19 -0.55 8.37 8.46 2r5wB1 LEU 168 HA 0.22 -0.02 0.35 -0.75 4.35 4.16 2r5wB1 LEU 168 HB2 0.21 0.11 0.03 -0.04 1.64 1.94 2r5wB1 LEU 168 HB3 0.10 -0.00 -0.05 -0.04 1.64 1.65 2r5wB1 LEU 168 HG 0.01 0.13 -0.03 -0.04 1.64 1.71 2r5wB1 LEU 168 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 2r5wB1 LEU 168 HD23 -0.43 -0.02 -0.08 -0.04 0.89 0.32 2r5wB1 THR 169 H 0.18 0.51 -0.13 -0.55 8.28 8.29 2r5wB1 THR 169 HA 0.14 0.02 0.42 -0.75 4.39 4.21 2r5wB1 THR 169 HB 0.02 0.15 0.18 -0.04 4.32 4.63 2r5wB1 THR 169 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.06 2r5wB1 LYS 170 H -0.01 0.52 -0.15 -0.55 8.42 8.23 2r5wB1 LYS 170 HA -0.04 0.07 0.49 -0.75 4.32 4.08 2r5wB1 LYS 170 HB2 -0.15 0.08 0.10 -0.04 1.87 1.85 2r5wB1 LYS 170 HB3 -0.08 -0.07 0.03 -0.04 1.79 1.63 2r5wB1 LYS 170 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.33 2r5wB1 LYS 170 HG3 -0.04 0.25 0.04 -0.04 1.46 1.67 2r5wB1 LYS 170 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.56 2r5wB1 LYS 170 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2r5wB1 LYS 170 HE2 -0.03 0.00 -0.11 -0.04 2.99 2.81 2r5wB1 LYS 170 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.82 2r5wB1 PHE 171 H 0.03 0.49 -0.16 -0.55 8.34 8.15 2r5wB1 PHE 171 HA -0.09 -0.06 0.35 -0.75 4.62 4.07 2r5wB1 PHE 171 HB2 -0.44 0.09 0.10 -0.04 3.15 2.86 2r5wB1 PHE 171 HB3 0.22 0.12 0.12 -0.04 3.06 3.47 2r5wB1 PHE 171 HD2 0.38 0.06 -0.11 -0.04 7.28 7.56 2r5wB1 PHE 171 HE2 0.57 0.00 -0.05 -0.04 7.38 7.86 2r5wB1 PHE 171 HZ 0.37 0.08 -0.10 -0.04 7.32 7.63 2r5wB1 MET 172 H 0.03 0.41 -0.48 -0.55 8.47 7.89 2r5wB1 MET 172 HA -1.05 -0.01 0.44 -0.75 4.52 3.15 2r5wB1 MET 172 HB2 -0.18 0.18 0.05 -0.04 2.15 2.16 2r5wB1 MET 172 HB3 -0.54 -0.04 0.10 -0.04 2.03 1.51 2r5wB1 MET 172 HG2 -1.07 -0.06 -0.02 -0.04 2.63 1.44 2r5wB1 MET 172 HG3 0.11 0.36 0.06 -0.04 2.56 3.04 2r5wB1 MET 172 HE3 -0.22 0.01 0.04 -0.04 2.10 1.89 2r5wB1 ASP 173 H -0.11 0.48 -0.44 -0.55 8.40 7.79 2r5wB1 ASP 173 HA -0.05 0.16 0.86 -0.75 4.63 4.84 2r5wB1 ASP 173 HB2 -0.06 0.12 0.10 -0.04 2.71 2.84 2r5wB1 ASP 173 HB3 -0.04 -0.09 0.17 -0.04 2.70 2.70 2r5wB1 THR 174 H -0.15 0.42 -0.21 -0.55 8.28 7.79 2r5wB1 THR 174 HA -0.07 0.22 0.86 -0.75 4.39 4.64 2r5wB1 THR 174 HB -0.15 -0.17 0.20 -0.04 4.32 4.16 2r5wB1 THR 174 HG23 -0.15 0.05 -0.01 -0.04 1.22 1.07 2r5wB1 GLN 175 H -0.05 0.17 0.19 -0.55 8.47 8.24 2r5wB1 GLN 175 HA -0.01 0.15 0.52 -0.75 4.36 4.26 2r5wB1 GLN 175 HB2 -0.01 0.07 0.14 -0.04 2.15 2.30 2r5wB1 GLN 175 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 2r5wB1 GLN 175 HG2 -0.00 0.04 -0.00 -0.04 2.40 2.40 2r5wB1 GLN 175 HG3 -0.00 -0.01 -0.14 -0.04 2.39 2.20 2r5wB1 GLN 175 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 2r5wB1 GLN 175 HE22 -0.00 0.01 0.03 -0.04 7.69 7.68 2r5wB1 VAL 176 H -0.05 0.10 0.01 -0.55 8.24 7.74 2r5wB1 VAL 176 HA 0.03 0.09 0.47 -0.75 4.13 3.97 2r5wB1 VAL 176 HB -0.11 -0.01 0.09 -0.04 2.12 2.05 2r5wB1 VAL 176 HG13 0.27 0.03 -0.06 -0.04 0.97 1.16 2r5wB1 VAL 176 HG23 0.07 0.01 0.08 -0.04 0.95 1.06 2r5wB1 TYR 177 H -0.14 0.12 -0.35 -0.55 8.29 7.37 2r5wB1 TYR 177 HA 0.22 0.01 0.34 -0.75 4.56 4.38 2r5wB1 TYR 177 HB2 -0.25 0.12 0.07 -0.04 3.06 2.95 2r5wB1 TYR 177 HB3 -0.13 0.19 0.13 -0.04 2.98 3.13 2r5wB1 TYR 177 HD2 0.22 0.00 -0.08 -0.04 7.15 7.25 2r5wB1 TYR 177 HE2 -0.56 0.02 -0.08 -0.04 6.85 6.19 2r5wB1 GLN 178 H 0.06 0.41 -0.12 -0.55 8.47 8.27 2r5wB1 GLN 178 HA -0.14 0.04 0.50 -0.75 4.36 4.01 2r5wB1 GLN 178 HB2 0.00 0.10 0.19 -0.04 2.15 2.39 2r5wB1 GLN 178 HB3 -0.02 -0.05 -0.00 -0.04 2.02 1.91 2r5wB1 GLN 178 HG2 0.07 0.15 0.02 -0.04 2.40 2.60 2r5wB1 GLN 178 HG3 0.02 -0.04 0.02 -0.04 2.39 2.35 2r5wB1 GLN 178 HE21 0.01 0.02 0.03 -0.04 6.97 6.98 2r5wB1 GLN 178 HE22 -0.01 -0.04 0.06 -0.04 7.69 7.65 2r5wB1 ASP 179 H -0.03 0.56 -0.17 -0.55 8.40 8.21 2r5wB1 ASP 179 HA -0.02 0.01 0.59 -0.75 4.63 4.45 2r5wB1 ASP 179 HB2 0.01 0.11 0.15 -0.04 2.71 2.93 2r5wB1 ASP 179 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 2r5wB1 LEU 180 H -0.07 0.65 -0.08 -0.55 8.37 8.32 2r5wB1 LEU 180 HA -0.17 -0.07 0.41 -0.75 4.35 3.77 2r5wB1 LEU 180 HB2 -0.05 0.18 0.17 -0.04 1.64 1.90 2r5wB1 LEU 180 HB3 -0.31 -0.07 -0.04 -0.04 1.64 1.19 2r5wB1 LEU 180 HG 0.11 0.18 -0.03 -0.04 1.64 1.86 2r5wB1 LEU 180 HD13 0.42 0.00 -0.10 -0.04 0.93 1.22 2r5wB1 LEU 180 HD23 0.01 -0.03 -0.37 -0.04 0.89 0.47 2r5wB1 VAL 181 H -0.39 0.67 -0.02 -0.55 8.24 7.95 2r5wB1 VAL 181 HA -0.39 0.00 0.50 -0.75 4.13 3.49 2r5wB1 VAL 181 HB -0.28 0.07 0.20 -0.04 2.12 2.07 2r5wB1 VAL 181 HG13 -0.12 -0.00 -0.01 -0.04 0.97 0.80 2r5wB1 VAL 181 HG23 -0.65 0.05 0.11 -0.04 0.95 0.42 2r5wB1 ALA 182 H -0.16 0.52 -0.17 -0.55 8.40 8.04 2r5wB1 ALA 182 HA -0.10 0.01 0.44 -0.75 4.34 3.94 2r5wB1 ALA 182 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2r5wB1 GLU 183 H -0.25 0.61 -0.10 -0.55 8.60 8.32 2r5wB1 GLU 183 HA -0.71 -0.05 0.54 -0.75 4.29 3.32 2r5wB1 GLU 183 HB2 -0.14 0.05 0.17 -0.04 2.09 2.13 2r5wB1 GLU 183 HB3 -0.19 0.16 0.20 -0.04 1.99 2.12 2r5wB1 GLU 183 HG2 -0.07 0.01 -0.11 -0.04 2.34 2.13 2r5wB1 GLU 183 HG3 -0.08 -0.10 0.13 -0.04 2.34 2.25 2r5wB1 ASN 184 H -0.30 0.77 -0.01 -0.55 8.53 8.44 2r5wB1 ASN 184 HA -0.10 -0.06 0.48 -0.75 4.76 4.32 2r5wB1 ASN 184 HB2 -0.57 0.08 0.15 -0.04 2.88 2.50 2r5wB1 ASN 184 HB3 -0.22 0.14 0.16 -0.04 2.79 2.83 2r5wB1 ASN 184 HD21 0.14 -0.04 -0.04 -0.04 7.03 7.05 2r5wB1 ASN 184 HD22 0.05 0.09 -0.07 -0.04 7.74 7.77 2r5wB1 ASN 185 H -0.12 0.73 -0.03 -0.55 8.53 8.57 2r5wB1 ASN 185 HA -0.03 -0.01 0.49 -0.75 4.76 4.46 2r5wB1 ASN 185 HB2 -0.05 0.09 0.17 -0.04 2.88 3.05 2r5wB1 ASN 185 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.72 2r5wB1 ASN 185 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.92 2r5wB1 ASN 185 HD22 -0.04 -0.04 -0.03 -0.04 7.74 7.59 2r5wB1 TYR 186 H -0.04 0.54 -0.10 -0.55 8.29 8.15 2r5wB1 TYR 186 HA -0.00 -0.00 0.50 -0.75 4.56 4.30 2r5wB1 TYR 186 HB2 -0.08 -0.02 0.15 -0.04 3.06 3.07 2r5wB1 TYR 186 HB3 -0.35 0.12 0.26 -0.04 2.98 2.97 2r5wB1 TYR 186 HD2 0.01 0.04 -0.04 -0.04 7.15 7.12 2r5wB1 TYR 186 HE2 -0.04 -0.04 -0.09 -0.04 6.85 6.65 2r5wB1 VAL 187 H 0.03 0.57 -0.12 -0.55 8.24 8.17 2r5wB1 VAL 187 HA -0.25 -0.00 0.46 -0.75 4.13 3.58 2r5wB1 VAL 187 HB 0.01 0.09 0.16 -0.04 2.12 2.34 2r5wB1 VAL 187 HG13 0.04 0.00 -0.13 -0.04 0.97 0.85 2r5wB1 VAL 187 HG23 0.13 -0.01 -0.06 -0.04 0.95 0.97 2r5wB1 ILE 188 H -0.02 0.68 0.04 -0.55 8.25 8.40 2r5wB1 ILE 188 HA 0.02 0.00 0.51 -0.75 4.18 3.96 2r5wB1 ILE 188 HB -0.01 0.09 0.17 -0.04 1.89 2.10 2r5wB1 ILE 188 HG12 0.03 -0.07 0.03 -0.04 1.49 1.44 2r5wB1 ILE 188 HG13 0.01 0.29 0.07 -0.04 1.21 1.54 2r5wB1 ILE 188 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2r5wB1 ILE 188 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 2r5wB1 GLU 189 H -0.05 0.65 -0.10 -0.55 8.60 8.55 2r5wB1 GLU 189 HA -0.03 -0.01 0.45 -0.75 4.29 3.95 2r5wB1 GLU 189 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 2r5wB1 GLU 189 HB3 -0.05 0.13 0.21 -0.04 1.99 2.23 2r5wB1 GLU 189 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 2r5wB1 GLU 189 HG3 -0.03 0.01 -0.17 -0.04 2.34 2.10 2r5wB1 TYR 190 H -0.12 0.58 -0.05 -0.55 8.29 8.15 2r5wB1 TYR 190 HA -0.07 -0.03 0.42 -0.75 4.56 4.12 2r5wB1 TYR 190 HB2 -0.69 0.07 0.16 -0.04 3.06 2.57 2r5wB1 TYR 190 HB3 -0.24 0.10 0.19 -0.04 2.98 2.99 2r5wB1 TYR 190 HD2 -0.01 0.09 -0.07 -0.04 7.15 7.11 2r5wB1 TYR 190 HE2 -0.22 -0.02 -0.07 -0.04 6.85 6.50 2r5wB1 LYS 191 H 0.12 0.61 -0.07 -0.55 8.42 8.53 2r5wB1 LYS 191 HA 0.27 0.03 0.48 -0.75 4.32 4.34 2r5wB1 LYS 191 HB2 0.08 0.06 0.14 -0.04 1.87 2.11 2r5wB1 LYS 191 HB3 0.12 -0.08 0.05 -0.04 1.79 1.83 2r5wB1 LYS 191 HG2 0.19 0.05 0.10 -0.04 1.46 1.76 2r5wB1 LYS 191 HG3 0.14 0.23 0.15 -0.04 1.46 1.93 2r5wB1 LYS 191 HD2 0.07 -0.05 -0.06 -0.04 1.69 1.62 2r5wB1 LYS 191 HD3 0.08 -0.07 -0.00 -0.04 1.68 1.65 2r5wB1 LYS 191 HE2 0.09 -0.02 -0.05 -0.04 2.99 2.96 2r5wB1 LYS 191 HE3 0.08 0.11 -0.03 -0.04 2.99 3.10 2r5wB1 ARG 192 H 0.03 0.49 -0.26 -0.55 8.46 8.17 2r5wB1 ARG 192 HA 0.02 -0.02 0.41 -0.75 4.34 4.00 2r5wB1 ARG 192 HB2 -0.00 0.01 0.13 -0.04 1.90 2.00 2r5wB1 ARG 192 HB3 -0.02 0.15 0.22 -0.04 1.80 2.10 2r5wB1 ARG 192 HG2 -0.04 -0.01 -0.24 -0.04 1.67 1.33 2r5wB1 ARG 192 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.59 2r5wB1 ARG 192 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.09 2r5wB1 ARG 192 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.15 2r5wB1 LEU 193 H -0.08 0.50 -0.07 -0.55 8.37 8.17 2r5wB1 LEU 193 HA -0.21 -0.03 0.48 -0.75 4.35 3.84 2r5wB1 LEU 193 HB2 -0.33 0.29 0.15 -0.04 1.64 1.70 2r5wB1 LEU 193 HB3 -0.53 -0.09 0.08 -0.04 1.64 1.06 2r5wB1 LEU 193 HG -0.14 0.11 0.11 -0.04 1.64 1.68 2r5wB1 LEU 193 HD13 -0.18 -0.03 -0.00 -0.04 0.93 0.68 2r5wB1 LEU 193 HD23 -0.18 -0.03 0.04 -0.04 0.89 0.68 2r5wB1 TRP 194 H 0.11 0.48 -0.63 -0.55 7.97 7.38 2r5wB1 TRP 194 HA -0.04 0.07 0.58 -0.75 4.62 4.48 2r5wB1 TRP 194 HB2 0.01 0.16 0.15 -0.04 3.23 3.51 2r5wB1 TRP 194 HB3 0.02 -0.05 0.22 -0.04 3.23 3.38 2r5wB1 TRP 194 HD1 -0.35 0.32 0.03 -0.04 7.22 7.17 2r5wB1 TRP 194 HE1 -0.46 -0.05 -0.03 -0.04 10.20 9.62 2r5wB1 TRP 194 HE3 0.01 0.01 0.09 -0.04 7.59 7.66 2r5wB1 TRP 194 HZ2 0.10 -0.04 -0.02 -0.04 7.44 7.44 2r5wB1 TRP 194 HZ3 0.02 -0.02 0.03 -0.04 7.13 7.12 2r5wB1 TRP 194 HH2 0.08 -0.04 -0.00 -0.04 7.19 7.19 2r5wB1 LEU 195 H 0.01 0.39 -0.26 -0.55 8.37 7.97 2r5wB1 LEU 195 HA 0.08 0.08 0.28 -0.75 4.35 4.03 2r5wB1 LEU 195 HB2 0.01 0.31 0.22 -0.04 1.64 2.14 2r5wB1 LEU 195 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.53 2r5wB1 LEU 195 HG 0.03 -0.02 0.09 -0.04 1.64 1.70 2r5wB1 LEU 195 HD13 0.03 0.01 0.00 -0.04 0.93 0.94 2r5wB1 LEU 195 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2r5wB1 LYS 196 H -0.02 0.12 -0.09 -0.55 8.42 7.87 2r5wB1 LYS 196 HA -0.02 0.28 0.91 -0.75 4.32 4.75 2r5wB1 LYS 196 HB2 -0.03 -0.04 -0.00 -0.04 1.87 1.75 2r5wB1 LYS 196 HB3 -0.05 -0.01 0.07 -0.04 1.79 1.76 2r5wB1 LYS 196 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.36 2r5wB1 LYS 196 HG3 -0.04 -0.04 0.07 -0.04 1.46 1.42 2r5wB1 LYS 196 HD2 -0.03 0.18 0.09 -0.04 1.69 1.89 2r5wB1 LYS 196 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.55 2r5wB1 LYS 196 HE2 -0.05 -0.08 -0.02 -0.04 2.99 2.81 2r5wB1 LYS 196 HE3 -0.05 0.00 -0.11 -0.04 2.99 2.80 2r5wB1 ALA 197 H 0.08 0.19 -0.43 -0.55 8.40 7.70 2r5wB1 ALA 197 HA 0.06 0.04 0.62 -0.75 4.34 4.31 2r5wB1 ALA 197 HB3 0.31 0.03 0.09 -0.04 1.41 1.80 2r5wB1 PRO 198 HA -0.22 0.08 0.31 -0.51 4.44 4.10 2r5wB1 PRO 198 HB2 -0.10 -0.00 -0.05 -0.04 2.28 2.08 2r5wB1 PRO 198 HB3 -0.18 -0.00 0.09 -0.04 2.02 1.89 2r5wB1 PRO 198 HG2 0.12 -0.00 0.08 -0.04 2.03 2.19 2r5wB1 PRO 198 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2r5wB1 PRO 198 HD2 0.13 0.08 0.20 -0.04 3.68 4.05 2r5wB1 PRO 198 HD3 0.04 0.17 0.28 -0.04 3.65 4.09 2r5wB1 PHE 199 H 0.13 0.21 -0.29 -0.55 8.34 7.83 2r5wB1 PHE 199 HA -0.00 0.10 0.65 -0.75 4.62 4.62 2r5wB1 PHE 199 HB2 -0.01 -0.04 -0.09 -0.04 3.15 2.97 2r5wB1 PHE 199 HB3 -0.03 0.04 0.02 -0.04 3.06 3.06 2r5wB1 PHE 199 HD2 -0.00 -0.04 -0.06 -0.04 7.28 7.15 2r5wB1 PHE 199 HE2 -0.00 -0.03 -0.02 -0.04 7.38 7.28 2r5wB1 PHE 199 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.22 2r5wB1 LYS 200 H 0.10 0.08 0.08 -0.55 8.42 8.12 2r5wB1 LYS 200 HA -0.02 0.19 0.65 -0.75 4.32 4.39 2r5wB1 LYS 200 HB2 0.00 -0.08 0.15 -0.04 1.87 1.90 2r5wB1 LYS 200 HB3 -0.08 0.04 -0.04 -0.04 1.79 1.67 2r5wB1 LYS 200 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.40 2r5wB1 LYS 200 HG3 0.00 0.11 0.09 -0.04 1.46 1.62 2r5wB1 LYS 200 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 2r5wB1 LYS 200 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 2r5wB1 LYS 200 HE2 0.01 -0.03 0.04 -0.04 2.99 2.96 2r5wB1 LYS 200 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2r5wB1 PRO 201 HA -0.27 0.08 0.57 -0.51 4.44 4.31 2r5wB1 PRO 201 HB2 -1.08 0.01 -0.12 -0.04 2.28 1.05 2r5wB1 PRO 201 HB3 -0.54 0.03 0.04 -0.04 2.02 1.52 2r5wB1 PRO 201 HG2 -1.66 -0.03 0.05 -0.04 2.03 0.36 2r5wB1 PRO 201 HG3 -1.72 0.06 0.08 -0.04 2.03 0.41 2r5wB1 PRO 201 HD2 -0.34 0.04 0.25 -0.04 3.68 3.58 2r5wB1 PRO 201 HD3 -0.13 0.28 0.32 -0.04 3.65 4.08 2r5wB1 ASN 202 H -0.24 0.15 0.14 -0.55 8.53 8.03 2r5wB1 ASN 202 HA -0.26 0.20 0.80 -0.75 4.76 4.75 2r5wB1 ASN 202 HB2 -0.10 -0.05 0.14 -0.04 2.88 2.84 2r5wB1 ASN 202 HB3 -0.07 0.02 -0.01 -0.04 2.79 2.68 2r5wB1 ASN 202 HD21 -0.09 -0.00 -0.02 -0.04 7.03 6.88 2r5wB1 ASN 202 HD22 -0.09 -0.02 0.03 -0.04 7.74 7.62 2r5wB1 PHE 203 H -0.21 0.68 0.15 -0.55 8.34 8.40 2r5wB1 PHE 203 HA 0.04 0.08 0.68 -0.75 4.62 4.67 2r5wB1 PHE 203 HB2 0.10 -0.04 -0.05 -0.04 3.15 3.12 2r5wB1 PHE 203 HB3 0.34 -0.02 -0.07 -0.04 3.06 3.27 2r5wB1 PHE 203 HD2 -0.00 -0.03 -0.21 -0.04 7.28 7.00 2r5wB1 PHE 203 HE2 -0.51 0.02 -0.10 -0.04 7.38 6.75 2r5wB1 PHE 203 HZ -1.40 0.06 -0.04 -0.04 7.32 5.90 2r5wB1 VAL 204 H 0.31 0.22 0.20 -0.55 8.24 8.42 2r5wB1 VAL 204 HA 0.15 0.27 1.03 -0.75 4.13 4.83 2r5wB1 VAL 204 HB 0.14 -0.02 0.15 -0.04 2.12 2.35 2r5wB1 VAL 204 HG13 0.15 -0.01 -0.04 -0.04 0.97 1.02 2r5wB1 VAL 204 HG23 0.10 0.03 -0.12 -0.04 0.95 0.92 2r5wB1 THR 205 H 0.10 0.74 0.38 -0.55 8.28 8.96 2r5wB1 THR 205 HA -0.02 0.11 0.91 -0.75 4.39 4.63 2r5wB1 THR 205 HB -0.17 0.07 -0.04 -0.04 4.32 4.14 2r5wB1 THR 205 HG23 -0.59 -0.03 -0.36 -0.04 1.22 0.21 2r5wB1 VAL 206 H -0.01 0.66 0.37 -0.55 8.24 8.71 2r5wB1 VAL 206 HA 0.09 0.26 0.98 -0.75 4.13 4.70 2r5wB1 VAL 206 HB 0.05 0.06 0.14 -0.04 2.12 2.33 2r5wB1 VAL 206 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 2r5wB1 VAL 206 HG23 0.02 -0.00 -0.32 -0.04 0.95 0.61 2r5wB1 ASP 207 H 0.05 0.56 0.37 -0.55 8.40 8.83 2r5wB1 ASP 207 HA 0.02 0.26 0.51 -0.75 4.63 4.66 2r5wB1 ASP 207 HB2 -0.07 -0.11 -0.12 -0.04 2.71 2.36 2r5wB1 ASP 207 HB3 -0.04 0.08 -0.08 -0.04 2.70 2.61 2r5wB1 ALA 208 H 0.03 0.62 0.20 -0.55 8.40 8.71 2r5wB1 ALA 208 HA 0.24 0.17 0.99 -0.75 4.34 4.99 2r5wB1 ALA 208 HB3 0.02 0.02 -0.00 -0.04 1.41 1.40 2r5wB1 LEU 209 H 0.16 0.94 0.29 -0.55 8.37 9.22 2r5wB1 LEU 209 HA 0.07 0.17 0.97 -0.75 4.35 4.81 2r5wB1 LEU 209 HB2 -0.00 -0.02 -0.01 -0.04 1.64 1.57 2r5wB1 LEU 209 HB3 0.03 0.04 0.11 -0.04 1.64 1.78 2r5wB1 LEU 209 HG 0.04 -0.06 -0.09 -0.04 1.64 1.50 2r5wB1 LEU 209 HD13 0.07 0.02 -0.20 -0.04 0.93 0.77 2r5wB1 LEU 209 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2r5wB1 VAL 210 H 0.11 0.28 0.11 -0.55 8.24 8.19 2r5wB1 VAL 210 HA 0.30 0.29 1.04 -0.75 4.13 5.00 2r5wB1 VAL 210 HB 0.12 -0.03 0.16 -0.04 2.12 2.32 2r5wB1 VAL 210 HG13 0.38 0.00 -0.17 -0.04 0.97 1.14 2r5wB1 VAL 210 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 2r5wB1 ILE 211 H 0.23 0.81 0.34 -0.55 8.25 9.08 2r5wB1 ILE 211 HA 0.28 0.40 1.07 -0.75 4.18 5.18 2r5wB1 ILE 211 HB 0.10 -0.01 0.17 -0.04 1.89 2.12 2r5wB1 ILE 211 HG12 0.14 0.04 -0.32 -0.04 1.49 1.31 2r5wB1 ILE 211 HG13 0.08 0.00 -0.16 -0.04 1.21 1.09 2r5wB1 ILE 211 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.77 2r5wB1 ILE 211 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.76 2r5wB1 VAL 212 H 0.17 0.69 0.20 -0.55 8.24 8.75 2r5wB1 VAL 212 HA 0.01 0.23 1.00 -0.75 4.13 4.61 2r5wB1 VAL 212 HB -1.05 0.01 0.12 -0.04 2.12 1.16 2r5wB1 VAL 212 HG13 -0.42 0.01 -0.09 -0.04 0.97 0.43 2r5wB1 VAL 212 HG23 -0.40 0.00 -0.16 -0.04 0.95 0.35 2r5wB1 ASN 213 H 0.07 0.60 0.25 -0.55 8.53 8.90 2r5wB1 ASN 213 HA 0.08 -0.03 0.39 -0.75 4.76 4.45 2r5wB1 ASN 213 HB2 0.00 0.12 0.01 -0.04 2.88 2.97 2r5wB1 ASN 213 HB3 0.08 0.02 0.16 -0.04 2.79 3.00 2r5wB1 ASN 213 HD21 0.08 0.30 -0.17 -0.04 7.03 7.21 2r5wB1 ASN 213 HD22 -0.04 -0.02 -0.19 -0.04 7.74 7.45 2r5wB1 ASP 214 H 0.08 0.12 -0.13 -0.55 8.40 7.92 2r5wB1 ASP 214 HA 0.04 0.04 0.22 -0.75 4.63 4.18 2r5wB1 ASP 214 HB2 -0.00 0.20 -0.04 -0.04 2.71 2.83 2r5wB1 ASP 214 HB3 -0.04 -0.08 0.22 -0.04 2.70 2.76 2r5wB1 HIS 215 H 0.20 0.29 -0.65 -0.55 8.41 7.71 2r5wB1 HIS 215 HA 0.12 0.16 0.62 -0.75 4.63 4.78 2r5wB1 HIS 215 HB2 -0.02 0.27 0.07 -0.04 3.26 3.54 2r5wB1 HIS 215 HB3 0.39 -0.11 -0.22 -0.04 3.20 3.21 2r5wB1 HIS 215 HD2 0.14 -0.02 -0.38 -0.04 6.97 6.67 2r5wB1 HIS 215 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2r5wB1 ILE 216 H 0.18 0.72 0.17 -0.55 8.25 8.77 2r5wB1 ILE 216 HA 0.25 0.27 0.87 -0.75 4.18 4.83 2r5wB1 ILE 216 HB 0.07 -0.00 0.02 -0.04 1.89 1.94 2r5wB1 ILE 216 HG12 0.09 -0.04 -0.17 -0.04 1.49 1.34 2r5wB1 ILE 216 HG13 0.06 0.08 -0.03 -0.04 1.21 1.27 2r5wB1 ILE 216 HG23 0.06 0.03 -0.11 -0.04 0.93 0.87 2r5wB1 ILE 216 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.77 2r5wB1 LEU 217 H 0.11 0.48 0.34 -0.55 8.37 8.75 2r5wB1 LEU 217 HA -0.55 0.24 0.89 -0.75 4.35 4.18 2r5wB1 LEU 217 HB2 -1.34 0.00 0.11 -0.04 1.64 0.37 2r5wB1 LEU 217 HB3 -0.24 -0.09 0.27 -0.04 1.64 1.53 2r5wB1 LEU 217 HG -0.30 -0.01 -0.19 -0.04 1.64 1.10 2r5wB1 LEU 217 HD13 -0.91 0.04 -0.11 -0.04 0.93 -0.09 2r5wB1 LEU 217 HD23 -0.33 -0.02 -0.06 -0.04 0.89 0.44 2r5wB1 MET 218 H -0.12 0.67 0.37 -0.55 8.47 8.84 2r5wB1 MET 218 HA 0.07 0.20 0.90 -0.75 4.52 4.94 2r5wB1 MET 218 HB2 0.11 -0.02 -0.03 -0.04 2.15 2.18 2r5wB1 MET 218 HB3 0.32 -0.00 -0.02 -0.04 2.03 2.29 2r5wB1 MET 218 HG2 0.07 0.11 -0.33 -0.04 2.63 2.45 2r5wB1 MET 218 HG3 0.03 0.01 -0.50 -0.04 2.56 2.06 2r5wB1 MET 218 HE3 0.18 -0.01 -0.33 -0.04 2.10 1.89 2r5wB1 VAL 219 H 0.12 0.69 0.35 -0.55 8.24 8.86 2r5wB1 VAL 219 HA 0.06 0.20 1.02 -0.75 4.13 4.65 2r5wB1 VAL 219 HB -0.06 0.08 0.14 -0.04 2.12 2.23 2r5wB1 VAL 219 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 2r5wB1 VAL 219 HG23 -0.03 0.02 -0.22 -0.04 0.95 0.68 2r5wB1 GLN 220 H -0.31 0.58 0.27 -0.55 8.47 8.47 2r5wB1 GLN 220 HA -0.83 0.31 0.97 -0.75 4.36 4.06 2r5wB1 GLN 220 HB2 -2.61 -0.01 -0.07 -0.04 2.15 -0.59 2r5wB1 GLN 220 HB3 -0.72 -0.16 0.11 -0.04 2.02 1.21 2r5wB1 GLN 220 HG2 -0.55 0.05 -0.26 -0.04 2.40 1.59 2r5wB1 GLN 220 HG3 -1.14 0.15 -0.27 -0.04 2.39 1.08 2r5wB1 GLN 220 HE21 -0.11 -0.07 -0.01 -0.04 6.97 6.74 2r5wB1 GLN 220 HE22 -0.40 0.36 0.03 -0.04 7.69 7.64 2r5wB1 ARG 221 H -0.36 0.69 0.20 -0.55 8.46 8.43 2r5wB1 ARG 221 HA -0.18 0.11 0.34 -0.75 4.34 3.86 2r5wB1 ARG 221 HB2 -0.19 0.11 0.19 -0.04 1.90 1.97 2r5wB1 ARG 221 HB3 -0.17 0.03 -0.01 -0.04 1.80 1.61 2r5wB1 ARG 221 HG2 -0.12 -0.04 -0.05 -0.04 1.67 1.41 2r5wB1 ARG 221 HG3 -0.16 0.08 -0.04 -0.04 1.67 1.50 2r5wB1 ARG 221 HD2 -0.14 -0.13 -0.08 -0.04 3.22 2.83 2r5wB1 ARG 221 HD3 -0.14 0.05 0.00 -0.04 3.22 3.09 2r5wB1 LYS 222 H -0.14 0.51 0.36 -0.55 8.42 8.59 2r5wB1 LYS 222 HA -0.15 0.10 0.71 -0.75 4.32 4.22 2r5wB1 LYS 222 HB2 -0.10 0.04 -0.14 -0.04 1.87 1.63 2r5wB1 LYS 222 HB3 -0.10 -0.04 0.05 -0.04 1.79 1.66 2r5wB1 LYS 222 HG2 -0.10 -0.05 0.01 -0.04 1.46 1.28 2r5wB1 LYS 222 HG3 -0.09 -0.01 0.01 -0.04 1.46 1.32 2r5wB1 LYS 222 HD2 -0.06 0.00 -0.08 -0.04 1.69 1.52 2r5wB1 LYS 222 HD3 -0.05 -0.06 -0.05 -0.04 1.68 1.48 2r5wB1 LYS 222 HE2 -0.05 -0.06 -0.05 -0.04 2.99 2.78 2r5wB1 LYS 222 HE3 -0.06 0.05 -0.32 -0.04 2.99 2.62 2r5wB1 ALA 223 H -0.16 0.10 0.09 -0.55 8.40 7.89 2r5wB1 ALA 223 HA -0.30 0.16 0.72 -0.75 4.34 4.17 2r5wB1 ALA 223 HB3 -0.12 0.01 0.03 -0.04 1.41 1.29 2r5wB1 HIS 224 H -0.43 0.12 0.12 -0.55 8.41 7.67 2r5wB1 HIS 224 HA -0.32 -0.13 0.48 -0.75 4.63 3.91 2r5wB1 HIS 224 HB2 -1.37 0.05 0.09 -0.04 3.26 1.99 2r5wB1 HIS 224 HB3 -0.77 -0.03 0.11 -0.04 3.20 2.48 2r5wB1 HIS 224 HD2 -0.07 0.02 0.04 -0.04 6.97 6.92 2r5wB1 HIS 224 HE1 -0.09 0.06 -0.05 -0.04 7.75 7.62 2r5wB1 PRO 225 HA -0.10 -0.01 0.42 -0.51 4.44 4.25 2r5wB1 PRO 225 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 2r5wB1 PRO 225 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2r5wB1 PRO 225 HG2 -0.06 0.04 0.01 -0.04 2.03 1.98 2r5wB1 PRO 225 HG3 -0.01 -0.06 0.07 -0.04 2.03 1.98 2r5wB1 PRO 225 HD2 -0.11 0.14 0.26 -0.04 3.68 3.93 2r5wB1 PRO 225 HD3 -0.10 0.12 0.15 -0.04 3.65 3.78 2r5wB1 GLY 226 H -0.02 0.11 0.17 -0.55 8.43 8.14 2r5wB1 GLY 226 HA2 -0.04 0.10 0.31 -0.51 4.01 3.86 2r5wB1 GLY 226 HA3 -0.08 0.04 0.46 -0.51 4.01 3.93 2r5wB1 LYS 227 H -0.05 -0.12 -0.21 -0.55 8.42 7.47 2r5wB1 LYS 227 HA -0.20 0.15 0.21 -0.75 4.32 3.73 2r5wB1 LYS 227 HB2 -0.28 -0.14 -0.11 -0.04 1.87 1.30 2r5wB1 LYS 227 HB3 -0.12 -0.00 -0.09 -0.04 1.79 1.54 2r5wB1 LYS 227 HG2 -0.24 0.10 -0.18 -0.04 1.46 1.10 2r5wB1 LYS 227 HG3 -0.46 -0.07 -0.32 -0.04 1.46 0.57 2r5wB1 LYS 227 HD2 -0.20 -0.07 -0.07 -0.04 1.69 1.31 2r5wB1 LYS 227 HD3 -0.19 0.04 -0.05 -0.04 1.68 1.44 2r5wB1 LYS 227 HE2 -0.54 0.04 0.05 -0.04 2.99 2.49 2r5wB1 LYS 227 HE3 -0.91 -0.09 -0.03 -0.04 2.99 1.92 2r5wB1 ASP 228 H -0.20 0.50 0.13 -0.55 8.40 8.28 2r5wB1 ASP 228 HA -0.24 0.06 0.34 -0.75 4.63 4.04 2r5wB1 ASP 228 HB2 -0.08 0.15 -0.20 -0.04 2.71 2.54 2r5wB1 ASP 228 HB3 -0.08 -0.04 0.12 -0.04 2.70 2.66 2r5wB1 LEU 229 H -0.16 0.48 -0.52 -0.55 8.37 7.63 2r5wB1 LEU 229 HA -0.08 0.19 0.80 -0.75 4.35 4.51 2r5wB1 LEU 229 HB2 -0.08 -0.03 -0.04 -0.04 1.64 1.46 2r5wB1 LEU 229 HB3 0.01 0.01 -0.24 -0.04 1.64 1.38 2r5wB1 LEU 229 HG -0.05 0.07 -0.30 -0.04 1.64 1.33 2r5wB1 LEU 229 HD13 -0.01 0.00 -0.17 -0.04 0.93 0.72 2r5wB1 LEU 229 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.68 2r5wB1 TRP 230 H 0.22 0.70 0.42 -0.55 7.97 8.76 2r5wB1 TRP 230 HA -0.03 0.28 0.94 -0.75 4.62 5.06 2r5wB1 TRP 230 HB2 0.01 0.03 0.10 -0.04 3.23 3.34 2r5wB1 TRP 230 HB3 0.01 -0.05 -0.02 -0.04 3.23 3.13 2r5wB1 TRP 230 HD1 0.00 0.08 0.11 -0.04 7.22 7.38 2r5wB1 TRP 230 HE1 0.00 -0.01 -0.02 -0.04 10.20 10.14 2r5wB1 TRP 230 HE3 -0.02 0.01 -0.47 -0.04 7.59 7.06 2r5wB1 TRP 230 HZ2 -0.00 -0.00 -0.07 -0.04 7.44 7.32 2r5wB1 TRP 230 HZ3 -0.04 0.04 -0.32 -0.04 7.13 6.76 2r5wB1 TRP 230 HH2 -0.01 -0.02 -0.18 -0.04 7.19 6.94 2r5wB1 ALA 231 H 0.19 0.71 0.39 -0.55 8.40 9.14 2r5wB1 ALA 231 HA 0.14 -0.01 0.79 -0.75 4.34 4.51 2r5wB1 ALA 231 HB3 -0.08 0.01 -0.09 -0.04 1.41 1.21 2r5wB1 LEU 232 H 0.59 0.03 0.13 -0.55 8.37 8.57 2r5wB1 LEU 232 HA 0.08 0.24 0.81 -0.75 4.35 4.73 2r5wB1 LEU 232 HB2 -0.04 -0.11 0.02 -0.04 1.64 1.47 2r5wB1 LEU 232 HB3 0.00 0.23 0.03 -0.04 1.64 1.86 2r5wB1 LEU 232 HG -0.00 -0.10 0.04 -0.04 1.64 1.53 2r5wB1 LEU 232 HD13 -0.19 -0.02 -0.19 -0.04 0.93 0.48 2r5wB1 LEU 232 HD23 0.03 0.02 0.05 -0.04 0.89 0.95 2r5wB1 PRO 233 HA 0.01 0.07 0.43 -0.51 4.44 4.43 2r5wB1 PRO 233 HB2 -0.03 -0.01 -0.08 -0.04 2.28 2.12 2r5wB1 PRO 233 HB3 -0.03 0.05 0.03 -0.04 2.02 2.03 2r5wB1 PRO 233 HG2 -0.03 -0.02 0.17 -0.04 2.03 2.11 2r5wB1 PRO 233 HG3 -0.08 0.03 0.04 -0.04 2.03 1.98 2r5wB1 PRO 233 HD2 0.01 0.24 0.41 -0.04 3.68 4.29 2r5wB1 PRO 233 HD3 -0.01 0.15 0.21 -0.04 3.65 3.96 2r5wB1 GLY 234 H 0.01 0.28 0.22 -0.55 8.43 8.39 2r5wB1 GLY 234 HA2 0.01 -0.06 0.29 -0.51 4.01 3.74 2r5wB1 GLY 234 HA3 0.01 0.18 0.53 -0.51 4.01 4.23 2r5wB1 GLY 235 H -0.01 0.34 0.27 -0.55 8.43 8.49 2r5wB1 GLY 235 HA2 -0.14 0.09 0.38 -0.51 4.01 3.82 2r5wB1 GLY 235 HA3 0.02 0.05 0.46 -0.51 4.01 4.02 2r5wB1 PHE 236 H 0.23 0.14 0.15 -0.55 8.34 8.31 2r5wB1 PHE 236 HA 0.07 0.14 0.58 -0.75 4.62 4.66 2r5wB1 PHE 236 HB2 0.06 -0.05 0.10 -0.04 3.15 3.22 2r5wB1 PHE 236 HB3 0.08 0.14 0.03 -0.04 3.06 3.27 2r5wB1 PHE 236 HD2 0.07 0.03 0.05 -0.04 7.28 7.39 2r5wB1 PHE 236 HE2 -0.12 0.01 -0.06 -0.04 7.38 7.17 2r5wB1 PHE 236 HZ -0.20 0.01 -0.08 -0.04 7.32 7.01 2r5wB1 LEU 237 H 0.18 0.54 0.30 -0.55 8.37 8.83 2r5wB1 LEU 237 HA 0.08 -0.02 0.66 -0.75 4.35 4.32 2r5wB1 LEU 237 HB2 0.05 -0.06 -0.05 -0.04 1.64 1.54 2r5wB1 LEU 237 HB3 0.11 0.06 0.09 -0.04 1.64 1.86 2r5wB1 LEU 237 HG 0.05 0.22 -0.34 -0.04 1.64 1.53 2r5wB1 LEU 237 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 2r5wB1 LEU 237 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2r5wB1 GLU 238 H 0.07 0.06 0.15 -0.55 8.60 8.33 2r5wB1 GLU 238 HA 0.09 0.19 0.61 -0.75 4.29 4.43 2r5wB1 GLU 238 HB2 0.05 -0.08 0.04 -0.04 2.09 2.07 2r5wB1 GLU 238 HB3 0.06 -0.05 0.11 -0.04 1.99 2.06 2r5wB1 GLU 238 HG2 0.08 0.07 0.01 -0.04 2.34 2.46 2r5wB1 GLU 238 HG3 0.06 0.01 0.00 -0.04 2.34 2.37 2r5wB1 CYS 239 H 0.06 0.16 0.15 -0.55 8.50 8.32 2r5wB1 CYS 239 HA 0.05 0.17 0.22 -0.75 4.58 4.26 2r5wB1 CYS 239 HB2 0.05 -0.02 0.11 -0.04 2.97 3.07 2r5wB1 CYS 239 HB3 0.04 0.04 0.09 -0.04 2.97 3.10 2r5wB1 ASP 240 H 0.04 -0.03 -0.32 -0.55 8.40 7.54 2r5wB1 ASP 240 HA 0.02 0.27 0.82 -0.75 4.63 5.00 2r5wB1 ASP 240 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 2r5wB1 ASP 240 HB3 0.03 0.01 -0.07 -0.04 2.70 2.63 2r5wB1 GLU 241 H 0.03 0.23 -0.19 -0.55 8.60 8.12 2r5wB1 GLU 241 HA 0.02 0.18 0.91 -0.75 4.29 4.65 2r5wB1 GLU 241 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 2r5wB1 GLU 241 HB3 0.03 0.01 -0.08 -0.04 1.99 1.91 2r5wB1 GLU 241 HG2 0.04 -0.05 -0.01 -0.04 2.34 2.28 2r5wB1 GLU 241 HG3 0.02 0.10 -0.14 -0.04 2.34 2.27 2r5wB1 THR 242 H 0.00 0.08 0.13 -0.55 8.28 7.95 2r5wB1 THR 242 HA -0.02 0.25 0.68 -0.75 4.39 4.55 2r5wB1 THR 242 HB -0.02 -0.03 0.16 -0.04 4.32 4.39 2r5wB1 THR 242 HG23 -0.01 0.05 0.03 -0.04 1.22 1.26 2r5wB1 ILE 243 H -0.07 0.22 0.14 -0.55 8.25 7.99 2r5wB1 ILE 243 HA -0.07 0.13 0.51 -0.75 4.18 4.01 2r5wB1 ILE 243 HB -0.13 -0.02 0.12 -0.04 1.89 1.82 2r5wB1 ILE 243 HG12 -0.34 0.05 0.01 -0.04 1.49 1.17 2r5wB1 ILE 243 HG13 -0.17 0.01 0.04 -0.04 1.21 1.05 2r5wB1 ILE 243 HG23 -0.12 0.02 -0.15 -0.04 0.93 0.64 2r5wB1 ILE 243 HD13 -0.61 0.02 -0.01 -0.04 0.88 0.25 2r5wB1 ALA 244 H -0.03 0.13 -0.07 -0.55 8.40 7.88 2r5wB1 ALA 244 HA 0.01 0.12 0.37 -0.75 4.34 4.09 2r5wB1 ALA 244 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 2r5wB1 GLN 245 H -0.02 0.05 -0.42 -0.55 8.47 7.53 2r5wB1 GLN 245 HA -0.05 0.11 0.45 -0.75 4.36 4.11 2r5wB1 GLN 245 HB2 -0.00 0.06 0.11 -0.04 2.15 2.27 2r5wB1 GLN 245 HB3 0.00 0.04 -0.02 -0.04 2.02 2.00 2r5wB1 GLN 245 HG2 -0.02 0.06 0.02 -0.04 2.40 2.41 2r5wB1 GLN 245 HG3 -0.02 -0.06 -0.01 -0.04 2.39 2.27 2r5wB1 GLN 245 HE21 0.01 0.07 0.03 -0.04 6.97 7.04 2r5wB1 GLN 245 HE22 0.01 0.02 0.01 -0.04 7.69 7.68 2r5wB1 ALA 246 H -0.00 0.45 -0.17 -0.55 8.40 8.13 2r5wB1 ALA 246 HA 0.02 0.01 0.35 -0.75 4.34 3.97 2r5wB1 ALA 246 HB3 0.02 0.06 0.05 -0.04 1.41 1.49 2r5wB1 ILE 247 H 0.01 0.55 -0.19 -0.55 8.25 8.08 2r5wB1 ILE 247 HA 0.03 0.01 0.26 -0.75 4.18 3.72 2r5wB1 ILE 247 HB 0.08 0.12 0.07 -0.04 1.89 2.12 2r5wB1 ILE 247 HG12 0.07 0.02 0.09 -0.04 1.49 1.62 2r5wB1 ILE 247 HG13 0.03 0.18 0.05 -0.04 1.21 1.43 2r5wB1 ILE 247 HG23 0.20 -0.00 -0.23 -0.04 0.93 0.86 2r5wB1 ILE 247 HD13 0.06 -0.05 -0.09 -0.04 0.88 0.76 2r5wB1 ILE 248 H -0.05 0.30 -0.39 -0.55 8.25 7.56 2r5wB1 ILE 248 HA -0.31 0.05 0.40 -0.75 4.18 3.57 2r5wB1 ILE 248 HB -0.17 0.11 0.12 -0.04 1.89 1.91 2r5wB1 ILE 248 HG12 -0.04 0.14 0.02 -0.04 1.49 1.57 2r5wB1 ILE 248 HG13 -0.16 -0.04 -0.02 -0.04 1.21 0.95 2r5wB1 ILE 248 HG23 -0.41 -0.02 -0.12 -0.04 0.93 0.35 2r5wB1 ILE 248 HD13 -0.34 -0.00 -0.11 -0.04 0.88 0.39 2r5wB1 ARG 249 H -0.03 0.52 -0.07 -0.55 8.46 8.34 2r5wB1 ARG 249 HA 0.12 0.01 0.31 -0.75 4.34 4.03 2r5wB1 ARG 249 HB2 0.07 -0.01 0.05 -0.04 1.90 1.97 2r5wB1 ARG 249 HB3 0.04 0.02 0.13 -0.04 1.80 1.95 2r5wB1 ARG 249 HG2 0.07 0.02 -0.29 -0.04 1.67 1.42 2r5wB1 ARG 249 HG3 0.10 -0.02 -0.00 -0.04 1.67 1.71 2r5wB1 ARG 249 HD2 0.06 0.01 -0.05 -0.04 3.22 3.20 2r5wB1 ARG 249 HD3 0.06 -0.02 -0.04 -0.04 3.22 3.18 2r5wB1 GLU 250 H 0.00 0.63 -0.19 -0.55 8.60 8.50 2r5wB1 GLU 250 HA 0.04 0.03 0.29 -0.75 4.29 3.89 2r5wB1 GLU 250 HB2 0.01 0.12 -0.04 -0.04 2.09 2.14 2r5wB1 GLU 250 HB3 0.01 -0.06 -0.21 -0.04 1.99 1.69 2r5wB1 GLU 250 HG2 0.04 0.02 -0.07 -0.04 2.34 2.28 2r5wB1 GLU 250 HG3 0.03 -0.06 -0.16 -0.04 2.34 2.11 2r5wB1 LEU 251 H -0.08 0.41 -0.32 -0.55 8.37 7.83 2r5wB1 LEU 251 HA -0.06 0.01 0.38 -0.75 4.35 3.92 2r5wB1 LEU 251 HB2 -0.17 0.05 0.06 -0.04 1.64 1.53 2r5wB1 LEU 251 HB3 -0.33 0.11 0.14 -0.04 1.64 1.52 2r5wB1 LEU 251 HG -0.26 -0.02 -0.31 -0.04 1.64 1.01 2r5wB1 LEU 251 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.73 2r5wB1 LEU 251 HD23 -0.45 -0.01 -0.11 -0.04 0.89 0.28 2r5wB1 PHE 252 H -0.10 0.58 -0.12 -0.55 8.34 8.15 2r5wB1 PHE 252 HA -0.01 -0.05 0.43 -0.75 4.62 4.25 2r5wB1 PHE 252 HB2 0.03 0.10 0.13 -0.04 3.15 3.38 2r5wB1 PHE 252 HB3 0.02 -0.01 -0.04 -0.04 3.06 3.00 2r5wB1 PHE 252 HD2 0.07 -0.05 -0.04 -0.04 7.28 7.22 2r5wB1 PHE 252 HE2 0.20 -0.02 -0.06 -0.04 7.38 7.46 2r5wB1 PHE 252 HZ 0.11 -0.12 -0.21 -0.04 7.32 7.06 2r5wB1 GLU 253 H 0.14 0.56 -0.12 -0.55 8.60 8.63 2r5wB1 GLU 253 HA 0.08 0.00 0.32 -0.75 4.29 3.93 2r5wB1 GLU 253 HB2 0.06 0.07 0.17 -0.04 2.09 2.35 2r5wB1 GLU 253 HB3 0.05 -0.06 -0.10 -0.04 1.99 1.84 2r5wB1 GLU 253 HG2 0.06 -0.04 0.03 -0.04 2.34 2.34 2r5wB1 GLU 253 HG3 0.09 0.03 0.04 -0.04 2.34 2.46 2r5wB1 GLU 254 H 0.03 0.41 -0.30 -0.55 8.60 8.20 2r5wB1 GLU 254 HA 0.01 0.25 0.68 -0.75 4.29 4.46 2r5wB1 GLU 254 HB2 -0.01 0.08 0.08 -0.04 2.09 2.20 2r5wB1 GLU 254 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 2r5wB1 GLU 254 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.26 2r5wB1 GLU 254 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.25 2r5wB1 THR 255 H 0.03 0.33 -0.04 -0.55 8.28 8.06 2r5wB1 THR 255 HA -0.03 0.22 0.89 -0.75 4.39 4.72 2r5wB1 THR 255 HB -0.11 -0.06 -0.00 -0.04 4.32 4.11 2r5wB1 THR 255 HG23 -0.08 -0.00 -0.15 -0.04 1.22 0.95 2r5wB1 ASN 256 H 0.08 0.53 0.08 -0.55 8.53 8.68 2r5wB1 ASN 256 HA 0.10 0.03 0.36 -0.75 4.76 4.50 2r5wB1 ASN 256 HB2 0.03 -0.04 -0.09 -0.04 2.88 2.74 2r5wB1 ASN 256 HB3 0.01 -0.08 0.11 -0.04 2.79 2.80 2r5wB1 ASN 256 HD21 0.01 -0.06 -0.23 -0.04 7.03 6.71 2r5wB1 ASN 256 HD22 0.02 0.66 -0.36 -0.04 7.74 8.02 2r5wB1 ILE 257 H 0.17 -0.02 -0.37 -0.55 8.25 7.48 2r5wB1 ILE 257 HA 0.12 0.33 0.40 -0.75 4.18 4.27 2r5wB1 ILE 257 HB 0.04 0.00 -0.07 -0.04 1.89 1.83 2r5wB1 ILE 257 HG12 0.12 -0.07 -0.30 -0.04 1.49 1.19 2r5wB1 ILE 257 HG13 0.23 0.14 -0.13 -0.04 1.21 1.41 2r5wB1 ILE 257 HG23 0.16 -0.04 -0.15 -0.04 0.93 0.86 2r5wB1 ILE 257 HD13 0.18 -0.02 -0.13 -0.04 0.88 0.87 2r5wB1 ASN 258 H 0.13 0.45 0.13 -0.55 8.53 8.70 2r5wB1 ASN 258 HA 0.05 0.14 0.67 -0.75 4.76 4.87 2r5wB1 ASN 258 HB2 0.06 0.11 0.13 -0.04 2.88 3.14 2r5wB1 ASN 258 HB3 0.09 -0.17 0.30 -0.04 2.79 2.97 2r5wB1 ASN 258 HD21 0.04 -0.01 0.02 -0.04 7.03 7.03 2r5wB1 ASN 258 HD22 0.06 -0.07 0.09 -0.04 7.74 7.77 2r5wB1 LEU 259 H 0.20 0.63 -0.20 -0.55 8.37 8.46 2r5wB1 LEU 259 HA 0.13 0.10 0.51 -0.75 4.35 4.34 2r5wB1 LEU 259 HB2 0.10 0.01 -0.17 -0.04 1.64 1.54 2r5wB1 LEU 259 HB3 0.07 -0.06 -0.02 -0.04 1.64 1.59 2r5wB1 LEU 259 HG -0.05 0.04 -0.44 -0.04 1.64 1.15 2r5wB1 LEU 259 HD13 -0.45 -0.00 -0.15 -0.04 0.93 0.29 2r5wB1 LEU 259 HD23 -0.30 0.01 0.03 -0.04 0.89 0.58 2r5wB1 THR 260 H 0.18 0.08 0.10 -0.55 8.28 8.09 2r5wB1 THR 260 HA 0.16 0.30 0.84 -0.75 4.39 4.93 2r5wB1 THR 260 HB 0.09 -0.06 0.13 -0.04 4.32 4.45 2r5wB1 THR 260 HG23 0.06 0.05 -0.06 -0.04 1.22 1.23 2r5wB1 HIS 261 H 0.15 0.22 0.14 -0.55 8.41 8.38 2r5wB1 HIS 261 HA 0.13 0.13 0.42 -0.75 4.63 4.55 2r5wB1 HIS 261 HB2 0.11 -0.04 0.16 -0.04 3.26 3.45 2r5wB1 HIS 261 HB3 0.10 0.05 -0.02 -0.04 3.20 3.29 2r5wB1 HIS 261 HD2 0.09 0.01 0.01 -0.04 6.97 7.04 2r5wB1 HIS 261 HE1 0.43 0.05 -0.04 -0.04 7.75 8.14 2r5wB1 GLU 262 H 0.19 0.10 -0.10 -0.55 8.60 8.25 2r5wB1 GLU 262 HA 0.13 0.10 0.34 -0.75 4.29 4.11 2r5wB1 GLU 262 HB2 0.11 0.02 0.08 -0.04 2.09 2.26 2r5wB1 GLU 262 HB3 0.12 -0.02 0.05 -0.04 1.99 2.10 2r5wB1 GLU 262 HG2 0.11 0.03 -0.18 -0.04 2.34 2.27 2r5wB1 GLU 262 HG3 0.09 0.02 0.02 -0.04 2.34 2.44 2r5wB1 GLN 263 H 0.19 -0.00 -0.26 -0.55 8.47 7.85 2r5wB1 GLN 263 HA 0.24 0.10 0.46 -0.75 4.36 4.42 2r5wB1 GLN 263 HB2 0.23 -0.11 0.14 -0.04 2.15 2.36 2r5wB1 GLN 263 HB3 0.32 0.09 -0.05 -0.04 2.02 2.34 2r5wB1 GLN 263 HG2 0.50 0.09 0.05 -0.04 2.40 3.00 2r5wB1 GLN 263 HG3 0.26 -0.05 0.03 -0.04 2.39 2.58 2r5wB1 GLN 263 HE21 0.30 0.06 0.02 -0.04 6.97 7.31 2r5wB1 GLN 263 HE22 0.43 0.04 0.02 -0.04 7.69 8.14 2r5wB1 LEU 264 H 0.19 0.47 -0.21 -0.55 8.37 8.26 2r5wB1 LEU 264 HA 0.22 0.07 0.55 -0.75 4.35 4.43 2r5wB1 LEU 264 HB2 0.02 0.09 0.10 -0.04 1.64 1.81 2r5wB1 LEU 264 HB3 -0.21 -0.03 -0.08 -0.04 1.64 1.28 2r5wB1 LEU 264 HG 0.10 -0.06 -0.12 -0.04 1.64 1.52 2r5wB1 LEU 264 HD13 -0.19 0.02 -0.21 -0.04 0.93 0.50 2r5wB1 LEU 264 HD23 -0.41 -0.00 -0.11 -0.04 0.89 0.33 2r5wB1 ALA 265 H 0.13 0.65 0.04 -0.55 8.40 8.68 2r5wB1 ALA 265 HA 0.12 0.01 0.46 -0.75 4.34 4.18 2r5wB1 ALA 265 HB3 0.08 -0.02 0.06 -0.04 1.41 1.49 2r5wB1 ILE 266 H 0.09 0.41 -0.28 -0.55 8.25 7.93 2r5wB1 ILE 266 HA 0.02 0.05 0.54 -0.75 4.18 4.04 2r5wB1 ILE 266 HB 0.09 0.07 0.15 -0.04 1.89 2.16 2r5wB1 ILE 266 HG12 0.06 -0.03 0.02 -0.04 1.49 1.50 2r5wB1 ILE 266 HG13 0.09 0.15 0.06 -0.04 1.21 1.47 2r5wB1 ILE 266 HG23 0.05 -0.01 -0.04 -0.04 0.93 0.88 2r5wB1 ILE 266 HD13 0.11 -0.04 -0.04 -0.04 0.88 0.87 2r5wB1 ALA 267 H -0.07 0.25 -0.22 -0.55 8.40 7.82 2r5wB1 ALA 267 HA -0.28 0.12 0.51 -0.75 4.34 3.94 2r5wB1 ALA 267 HB3 -0.96 -0.05 0.04 -0.04 1.41 0.40 2r5wB1 LYS 268 H -0.01 0.23 -0.39 -0.55 8.42 7.69 2r5wB1 LYS 268 HA -0.45 0.07 0.59 -0.75 4.32 3.78 2r5wB1 LYS 268 HB2 -0.02 0.02 0.09 -0.04 1.87 1.91 2r5wB1 LYS 268 HB3 -0.10 0.07 0.10 -0.04 1.79 1.83 2r5wB1 LYS 268 HG2 -0.26 -0.04 -0.23 -0.04 1.46 0.89 2r5wB1 LYS 268 HG3 -0.79 0.04 0.04 -0.04 1.46 0.71 2r5wB1 LYS 268 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 2r5wB1 LYS 268 HD3 -0.08 -0.01 -0.06 -0.04 1.68 1.48 2r5wB1 LYS 268 HE2 -0.20 -0.00 -0.18 -0.04 2.99 2.57 2r5wB1 LYS 268 HE3 -0.31 -0.03 -0.04 -0.04 2.99 2.56 2r5wB1 ARG 269 H -0.30 0.63 0.48 -0.55 8.46 8.71 2r5wB1 ARG 269 HA -0.11 0.19 0.87 -0.75 4.34 4.53 2r5wB1 ARG 269 HB2 -0.13 -0.13 0.14 -0.04 1.90 1.73 2r5wB1 ARG 269 HB3 -0.09 0.08 0.11 -0.04 1.80 1.87 2r5wB1 ARG 269 HG2 -0.13 0.10 0.02 -0.04 1.67 1.63 2r5wB1 ARG 269 HG3 -0.08 -0.10 0.01 -0.04 1.67 1.45 2r5wB1 ARG 269 HD2 -0.06 0.09 0.07 -0.04 3.22 3.28 2r5wB1 ARG 269 HD3 -0.08 0.04 0.01 -0.04 3.22 3.15 2r5wB1 CYS 270 H -0.24 0.22 0.34 -0.55 8.50 8.27 2r5wB1 CYS 270 HA -0.11 0.09 0.46 -0.75 4.58 4.27 2r5wB1 CYS 270 HB2 -0.08 0.00 0.14 -0.04 2.97 3.00 2r5wB1 CYS 270 HB3 -0.08 0.26 -0.14 -0.04 2.97 2.97 2r5wB1 GLU 271 H -0.08 0.25 0.20 -0.55 8.60 8.43 2r5wB1 GLU 271 HA -0.07 0.32 0.72 -0.75 4.29 4.52 2r5wB1 GLU 271 HB2 -0.02 -0.02 -0.00 -0.04 2.09 2.01 2r5wB1 GLU 271 HB3 0.01 -0.03 -0.13 -0.04 1.99 1.80 2r5wB1 GLU 271 HG2 -0.08 0.06 -0.08 -0.04 2.34 2.20 2r5wB1 GLU 271 HG3 -0.07 -0.00 -0.17 -0.04 2.34 2.05 2r5wB1 LYS 272 H -0.01 0.58 0.26 -0.55 8.42 8.70 2r5wB1 LYS 272 HA -0.20 0.18 0.89 -0.75 4.32 4.44 2r5wB1 LYS 272 HB2 -0.04 -0.02 0.02 -0.04 1.87 1.79 2r5wB1 LYS 272 HB3 -0.61 0.04 0.01 -0.04 1.79 1.19 2r5wB1 LYS 272 HG2 -0.13 0.13 -0.05 -0.04 1.46 1.36 2r5wB1 LYS 272 HG3 -0.06 -0.03 -0.29 -0.04 1.46 1.05 2r5wB1 LYS 272 HD2 0.01 -0.05 -0.14 -0.04 1.69 1.47 2r5wB1 LYS 272 HD3 -0.19 -0.01 -0.04 -0.04 1.68 1.41 2r5wB1 LYS 272 HE2 -0.07 0.04 -0.06 -0.04 2.99 2.86 2r5wB1 LYS 272 HE3 -0.03 0.00 -0.12 -0.04 2.99 2.80 2r5wB1 VAL 273 H -0.39 0.19 0.16 -0.55 8.24 7.65 2r5wB1 VAL 273 HA -0.39 0.27 0.93 -0.75 4.13 4.19 2r5wB1 VAL 273 HB -0.29 -0.01 0.10 -0.04 2.12 1.88 2r5wB1 VAL 273 HG13 -0.33 -0.01 -0.23 -0.04 0.97 0.36 2r5wB1 VAL 273 HG23 -0.26 0.00 -0.07 -0.04 0.95 0.58 2r5wB1 PHE 274 H -0.08 0.94 0.34 -0.55 8.34 8.99 2r5wB1 PHE 274 HA -0.29 0.09 0.89 -0.75 4.62 4.56 2r5wB1 PHE 274 HB2 -0.10 0.00 0.13 -0.04 3.15 3.15 2r5wB1 PHE 274 HB3 -0.18 -0.08 0.05 -0.04 3.06 2.82 2r5wB1 PHE 274 HD2 -0.94 0.03 -0.11 -0.04 7.28 6.21 2r5wB1 PHE 274 HE2 -0.23 0.02 -0.12 -0.04 7.38 7.00 2r5wB1 PHE 274 HZ -0.15 0.03 -0.10 -0.04 7.32 7.07 2r5wB1 ASP 275 H 0.25 0.15 0.06 -0.55 8.40 8.32 2r5wB1 ASP 275 HA 0.08 0.28 0.92 -0.75 4.63 5.15 2r5wB1 ASP 275 HB2 0.00 0.05 0.07 -0.04 2.71 2.79 2r5wB1 ASP 275 HB3 -0.04 -0.01 -0.22 -0.04 2.70 2.39 2r5wB1 TYR 276 H 0.54 0.01 -0.02 -0.55 8.29 8.26 2r5wB1 TYR 276 HA -0.06 0.16 0.51 -0.75 4.56 4.42 2r5wB1 TYR 276 HB2 -0.28 0.02 0.07 -0.04 3.06 2.83 2r5wB1 TYR 276 HB3 -0.08 -0.04 0.10 -0.04 2.98 2.92 2r5wB1 TYR 276 HD2 -0.56 0.05 -0.09 -0.04 7.15 6.50 2r5wB1 TYR 276 HE2 -0.62 0.10 -0.13 -0.04 6.85 6.16 2r5wB1 PRO 277 HA -0.19 0.11 0.21 -0.51 4.44 4.06 2r5wB1 PRO 277 HB2 -0.34 -0.01 0.03 -0.04 2.28 1.92 2r5wB1 PRO 277 HB3 -0.19 0.06 0.09 -0.04 2.02 1.94 2r5wB1 PRO 277 HG2 -0.23 0.01 0.10 -0.04 2.03 1.87 2r5wB1 PRO 277 HG3 -0.16 0.11 0.13 -0.04 2.03 2.07 2r5wB1 PRO 277 HD2 -0.67 0.02 0.19 -0.04 3.68 3.18 2r5wB1 PRO 277 HD3 -0.16 0.18 0.31 -0.04 3.65 3.93 2r5wB1 ASP 278 H -1.29 0.05 -0.27 -0.55 8.40 6.34 2r5wB1 ASP 278 HA -0.20 0.32 0.86 -0.75 4.63 4.85 2r5wB1 ASP 278 HB2 -0.43 -0.05 0.00 -0.04 2.71 2.19 2r5wB1 ASP 278 HB3 -0.13 0.02 0.09 -0.04 2.70 2.65 2r5wB1 ARG 279 H -0.15 0.60 -0.31 -0.55 8.46 8.05 2r5wB1 ARG 279 HA 0.18 -0.00 0.43 -0.75 4.34 4.19 2r5wB1 ARG 279 HB2 0.26 -0.14 0.05 -0.04 1.90 2.03 2r5wB1 ARG 279 HB3 0.33 -0.13 0.07 -0.04 1.80 2.03 2r5wB1 ARG 279 HG2 0.07 0.33 0.09 -0.04 1.67 2.12 2r5wB1 ARG 279 HG3 0.12 -0.01 -0.05 -0.04 1.67 1.68 2r5wB1 ARG 279 HD2 0.36 -0.31 -0.13 -0.04 3.22 3.10 2r5wB1 ARG 279 HD3 0.17 0.34 0.04 -0.04 3.22 3.73 2r5wB1 SER 280 H 0.02 0.27 -0.19 -0.55 8.46 8.01 2r5wB1 SER 280 HA 0.05 0.13 1.00 -0.75 4.49 4.91 2r5wB1 SER 280 HB2 0.05 0.01 -0.14 -0.04 3.95 3.82 2r5wB1 SER 280 HB3 0.05 0.15 0.06 -0.04 3.93 4.16 2r5wB1 VAL 281 H 0.04 0.11 0.13 -0.55 8.24 7.96 2r5wB1 VAL 281 HA 0.04 0.15 0.51 -0.75 4.13 4.08 2r5wB1 VAL 281 HB 0.05 0.06 0.05 -0.04 2.12 2.24 2r5wB1 VAL 281 HG13 0.04 -0.02 0.03 -0.04 0.97 0.98 2r5wB1 VAL 281 HG23 0.04 0.00 0.04 -0.04 0.95 0.99 2r5wB1 ARG 282 H 0.03 -0.01 -0.18 -0.55 8.46 7.74 2r5wB1 ARG 282 HA -0.00 0.05 0.30 -0.75 4.34 3.93 2r5wB1 ARG 282 HB2 -0.05 -0.10 0.01 -0.04 1.90 1.72 2r5wB1 ARG 282 HB3 -0.08 0.07 -0.26 -0.04 1.80 1.48 2r5wB1 ARG 282 HG2 -0.84 0.05 0.00 -0.04 1.67 0.84 2r5wB1 ARG 282 HG3 -0.10 -0.05 -0.02 -0.04 1.67 1.46 2r5wB1 ARG 282 HD2 -1.59 0.03 -0.09 -0.04 3.22 1.54 2r5wB1 ARG 282 HD3 -0.43 0.03 -0.04 -0.04 3.22 2.74 2r5wB1 GLY 283 H 0.09 0.33 -0.29 -0.55 8.43 8.02 2r5wB1 GLY 283 HA2 0.10 0.06 0.33 -0.51 4.01 3.99 2r5wB1 GLY 283 HA3 0.31 0.12 0.28 -0.51 4.01 4.21 2r5wB1 ARG 284 H -0.03 0.24 0.14 -0.55 8.46 8.26 2r5wB1 ARG 284 HA -0.01 0.19 0.63 -0.75 4.34 4.40 2r5wB1 ARG 284 HB2 -0.08 0.00 0.17 -0.04 1.90 1.95 2r5wB1 ARG 284 HB3 -0.11 -0.00 0.25 -0.04 1.80 1.89 2r5wB1 ARG 284 HG2 -0.08 0.12 0.11 -0.04 1.67 1.77 2r5wB1 ARG 284 HG3 -0.09 -0.03 0.03 -0.04 1.67 1.53 2r5wB1 ARG 284 HD2 -0.06 -0.05 -0.12 -0.04 3.22 2.95 2r5wB1 ARG 284 HD3 -0.02 0.04 -0.51 -0.04 3.22 2.68 2r5wB1 THR 285 H 0.05 0.21 0.21 -0.55 8.28 8.21 2r5wB1 THR 285 HA 0.18 0.29 0.93 -0.75 4.39 5.03 2r5wB1 THR 285 HB 0.08 -0.09 -0.02 -0.04 4.32 4.25 2r5wB1 THR 285 HG23 0.03 -0.01 -0.36 -0.04 1.22 0.84 2r5wB1 ILE 286 H 0.09 0.88 0.33 -0.55 8.25 9.00 2r5wB1 ILE 286 HA 0.05 0.26 0.96 -0.75 4.18 4.69 2r5wB1 ILE 286 HB 0.06 0.01 0.12 -0.04 1.89 2.04 2r5wB1 ILE 286 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.35 2r5wB1 ILE 286 HG13 0.01 -0.05 -0.28 -0.04 1.21 0.85 2r5wB1 ILE 286 HG23 -0.12 -0.02 -0.22 -0.04 0.93 0.53 2r5wB1 ILE 286 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.75 2r5wB1 SER 287 H 0.06 0.62 0.32 -0.55 8.46 8.91 2r5wB1 SER 287 HA 0.10 0.32 1.07 -0.75 4.49 5.22 2r5wB1 SER 287 HB2 0.09 0.01 -0.10 -0.04 3.95 3.90 2r5wB1 SER 287 HB3 0.11 -0.07 -0.12 -0.04 3.93 3.80 2r5wB1 HIS 288 H 0.24 0.66 0.32 -0.55 8.41 9.09 2r5wB1 HIS 288 HA 0.02 0.25 1.00 -0.75 4.63 5.15 2r5wB1 HIS 288 HB2 0.01 -0.01 0.21 -0.04 3.26 3.44 2r5wB1 HIS 288 HB3 -0.01 -0.03 -0.02 -0.04 3.20 3.10 2r5wB1 HIS 288 HD2 0.02 0.19 -0.02 -0.04 6.97 7.11 2r5wB1 HIS 288 HE1 -0.02 0.02 -0.07 -0.04 7.75 7.63 2r5wB1 VAL 289 H 0.11 0.77 0.28 -0.55 8.24 8.86 2r5wB1 VAL 289 HA 0.07 0.29 1.12 -0.75 4.13 4.85 2r5wB1 VAL 289 HB 0.19 -0.03 0.01 -0.04 2.12 2.25 2r5wB1 VAL 289 HG13 -0.03 -0.00 -0.36 -0.04 0.97 0.53 2r5wB1 VAL 289 HG23 0.00 -0.00 -0.31 -0.04 0.95 0.60 2r5wB1 GLY 290 H 0.07 0.47 0.34 -0.55 8.43 8.76 2r5wB1 GLY 290 HA2 -0.16 0.31 1.04 -0.51 4.01 4.69 2r5wB1 GLY 290 HA3 -0.18 -0.00 0.41 -0.51 4.01 3.73 2r5wB1 LEU 291 H -0.26 0.50 0.34 -0.55 8.37 8.41 2r5wB1 LEU 291 HA -0.03 0.20 0.98 -0.75 4.35 4.74 2r5wB1 LEU 291 HB2 -0.06 -0.04 0.01 -0.04 1.64 1.51 2r5wB1 LEU 291 HB3 -0.14 -0.06 0.18 -0.04 1.64 1.58 2r5wB1 LEU 291 HG -0.08 0.01 -0.31 -0.04 1.64 1.22 2r5wB1 LEU 291 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 2r5wB1 LEU 291 HD23 -0.04 0.01 -0.28 -0.04 0.89 0.53 2r5wB1 PHE 292 H 0.19 0.80 0.36 -0.55 8.34 9.14 2r5wB1 PHE 292 HA -0.13 0.29 0.85 -0.75 4.62 4.87 2r5wB1 PHE 292 HB2 0.07 -0.09 0.13 -0.04 3.15 3.22 2r5wB1 PHE 292 HB3 -0.10 0.03 -0.10 -0.04 3.06 2.85 2r5wB1 PHE 292 HD2 -0.04 0.20 -0.18 -0.04 7.28 7.22 2r5wB1 PHE 292 HE2 -0.04 -0.01 -0.13 -0.04 7.38 7.16 2r5wB1 PHE 292 HZ -0.05 -0.05 -0.12 -0.04 7.32 7.05 2r5wB1 VAL 293 H -0.19 0.78 0.26 -0.55 8.24 8.54 2r5wB1 VAL 293 HA 0.01 0.17 1.12 -0.75 4.13 4.67 2r5wB1 VAL 293 HB -0.09 0.12 0.12 -0.04 2.12 2.23 2r5wB1 VAL 293 HG13 -0.00 -0.05 -0.17 -0.04 0.97 0.71 2r5wB1 VAL 293 HG23 -0.02 -0.03 -0.15 -0.04 0.95 0.71 2r5wB1 PHE 294 H 0.14 0.87 0.40 -0.55 8.34 9.19 2r5wB1 PHE 294 HA -0.07 0.18 0.93 -0.75 4.62 4.91 2r5wB1 PHE 294 HB2 -0.35 -0.06 0.33 -0.04 3.15 3.03 2r5wB1 PHE 294 HB3 -0.54 -0.00 0.05 -0.04 3.06 2.52 2r5wB1 PHE 294 HD2 -0.81 0.07 -0.09 -0.04 7.28 6.41 2r5wB1 PHE 294 HE2 -0.28 -0.03 -0.14 -0.04 7.38 6.89 2r5wB1 PHE 294 HZ -0.17 -0.09 -0.28 -0.04 7.32 6.73 2r5wB1 ASP 295 H 0.14 0.26 0.08 -0.55 8.40 8.33 2r5wB1 ASP 295 HA 0.13 0.02 0.92 -0.75 4.63 4.95 2r5wB1 ASP 295 HB2 0.09 0.07 0.05 -0.04 2.71 2.88 2r5wB1 ASP 295 HB3 0.08 0.01 0.02 -0.04 2.70 2.77 2r5wB1 GLN 296 H 0.11 0.09 0.15 -0.55 8.47 8.28 2r5wB1 GLN 296 HA 0.08 0.04 0.31 -0.75 4.36 4.04 2r5wB1 GLN 296 HB2 0.08 0.11 0.07 -0.04 2.15 2.36 2r5wB1 GLN 296 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 2r5wB1 GLN 296 HG2 0.04 0.03 0.01 -0.04 2.40 2.43 2r5wB1 GLN 296 HG3 0.07 -0.12 -0.03 -0.04 2.39 2.26 2r5wB1 GLN 296 HE21 0.03 0.00 -0.03 -0.04 6.97 6.94 2r5wB1 GLN 296 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 2r5wB1 TRP 297 H 0.29 -0.06 -0.30 -0.55 7.97 7.35 2r5wB1 TRP 297 HA 0.01 0.15 0.45 -0.75 4.62 4.48 2r5wB1 TRP 297 HB2 0.02 -0.06 -0.14 -0.04 3.23 3.01 2r5wB1 TRP 297 HB3 -0.11 0.01 -0.08 -0.04 3.23 3.01 2r5wB1 TRP 297 HD1 -0.21 0.63 0.12 -0.04 7.22 7.71 2r5wB1 TRP 297 HE1 -0.17 0.00 0.02 -0.04 10.20 10.01 2r5wB1 TRP 297 HE3 0.17 0.07 -0.07 -0.04 7.59 7.71 2r5wB1 TRP 297 HZ2 -0.03 -0.05 0.02 -0.04 7.44 7.35 2r5wB1 TRP 297 HZ3 0.21 0.02 0.02 -0.04 7.13 7.33 2r5wB1 TRP 297 HH2 0.17 -0.06 0.02 -0.04 7.19 7.28 2r5wB1 PRO 298 HA -0.14 0.08 0.39 -0.51 4.44 4.26 2r5wB1 PRO 298 HB2 -0.21 0.01 -0.03 -0.04 2.28 2.01 2r5wB1 PRO 298 HB3 -0.25 0.01 0.11 -0.04 2.02 1.85 2r5wB1 PRO 298 HG2 -0.61 0.02 0.05 -0.04 2.03 1.46 2r5wB1 PRO 298 HG3 -0.59 0.02 0.07 -0.04 2.03 1.49 2r5wB1 PRO 298 HD2 -2.28 0.06 0.22 -0.04 3.68 1.64 2r5wB1 PRO 298 HD3 -0.77 0.17 0.20 -0.04 3.65 3.20 2r5wB1 SER 299 H -0.05 0.22 -0.25 -0.55 8.46 7.84 2r5wB1 SER 299 HA -0.05 0.08 0.17 -0.75 4.49 3.94 2r5wB1 SER 299 HB2 -0.06 -0.05 0.12 -0.04 3.95 3.92 2r5wB1 SER 299 HB3 -0.06 0.20 -0.01 -0.04 3.93 4.01 2r5wB1 LEU 300 H -0.17 0.13 0.05 -0.55 8.37 7.82 2r5wB1 LEU 300 HA -0.58 0.11 0.61 -0.75 4.35 3.73 2r5wB1 LEU 300 HB2 -0.33 -0.03 0.11 -0.04 1.64 1.35 2r5wB1 LEU 300 HB3 -1.25 0.08 0.01 -0.04 1.64 0.43 2r5wB1 LEU 300 HG -0.43 -0.07 -0.02 -0.04 1.64 1.08 2r5wB1 LEU 300 HD13 -0.59 -0.01 -0.01 -0.04 0.93 0.28 2r5wB1 LEU 300 HD23 -0.99 0.00 -0.07 -0.04 0.89 -0.20 2r5wB1 PRO 301 HA 0.10 0.01 0.43 -0.51 4.44 4.47 2r5wB1 PRO 301 HB2 0.30 -0.01 -0.09 -0.04 2.28 2.44 2r5wB1 PRO 301 HB3 0.11 0.13 0.01 -0.04 2.02 2.23 2r5wB1 PRO 301 HG2 -0.26 -0.03 -0.03 -0.04 2.03 1.67 2r5wB1 PRO 301 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 2r5wB1 PRO 301 HD2 -0.71 0.04 0.15 -0.04 3.68 3.11 2r5wB1 PRO 301 HD3 -0.31 0.26 0.27 -0.04 3.65 3.83 2r5wB1 GLU 302 H 0.11 0.07 0.19 -0.55 8.60 8.42 2r5wB1 GLU 302 HA 0.16 0.09 0.59 -0.75 4.29 4.38 2r5wB1 GLU 302 HB2 0.07 -0.00 0.13 -0.04 2.09 2.25 2r5wB1 GLU 302 HB3 0.07 -0.05 0.13 -0.04 1.99 2.11 2r5wB1 GLU 302 HG2 0.06 0.06 -0.23 -0.04 2.34 2.19 2r5wB1 GLU 302 HG3 0.07 0.02 0.06 -0.04 2.34 2.45 2r5wB1 ILE 303 H 0.12 0.26 0.20 -0.55 8.25 8.28 2r5wB1 ILE 303 HA 0.06 0.29 0.58 -0.75 4.18 4.35 2r5wB1 ILE 303 HB -0.08 0.03 -0.10 -0.04 1.89 1.70 2r5wB1 ILE 303 HG12 0.17 -0.00 0.00 -0.04 1.49 1.61 2r5wB1 ILE 303 HG13 0.02 0.01 -0.10 -0.04 1.21 1.09 2r5wB1 ILE 303 HG23 -0.06 -0.00 -0.32 -0.04 0.93 0.51 2r5wB1 ILE 303 HD13 -0.42 -0.03 -0.25 -0.04 0.88 0.14 2r5wB1 ASN 304 H 0.02 0.53 -0.03 -0.55 8.53 8.50 2r5wB1 ASN 304 HA 0.01 -0.00 -0.01 -0.75 4.76 4.01 2r5wB1 ASN 304 HB2 0.01 -0.01 0.08 -0.04 2.88 2.93 2r5wB1 ASN 304 HB3 0.02 0.06 0.17 -0.04 2.79 3.01 2r5wB1 ASN 304 HD21 0.01 -0.08 -0.11 -0.04 7.03 6.81 2r5wB1 ASN 304 HD22 0.01 0.11 -0.13 -0.04 7.74 7.68 2r5wB1 ALA 305 H -0.00 0.04 -0.01 -0.55 8.40 7.88 2r5wB1 ALA 305 HA -0.02 0.25 0.31 -0.75 4.34 4.13 2r5wB1 ALA 305 HB3 -0.03 0.01 -0.34 -0.04 1.41 1.01 2r5wB1 ALA 306 H -0.01 0.37 0.31 -0.55 8.40 8.53 2r5wB1 ALA 306 HA -0.01 0.06 0.29 -0.75 4.34 3.93 2r5wB1 ALA 306 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 2r5wB1 ASP 307 H -0.00 0.08 0.16 -0.55 8.40 8.09 2r5wB1 ASP 307 HA -0.00 0.01 0.35 -0.75 4.63 4.24 2r5wB1 ASP 307 HB2 0.02 0.09 -0.06 -0.04 2.71 2.72 2r5wB1 ASP 307 HB3 0.01 -0.03 0.16 -0.04 2.70 2.79 2r5wB1 ASP 308 H -0.00 0.10 0.20 -0.55 8.40 8.15 2r5wB1 ASP 308 HA -0.04 0.16 0.53 -0.75 4.63 4.52 2r5wB1 ASP 308 HB2 -0.04 -0.09 0.22 -0.04 2.71 2.75 2r5wB1 ASP 308 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.74 2r5wB1 ALA 309 H -0.03 0.50 -0.24 -0.55 8.40 8.08 2r5wB1 ALA 309 HA -0.10 0.12 0.97 -0.75 4.34 4.58 2r5wB1 ALA 309 HB3 -0.05 0.03 0.18 -0.04 1.41 1.53 2r5wB1 LYS 310 H -0.15 0.50 0.23 -0.55 8.42 8.45 2r5wB1 LYS 310 HA -0.07 0.18 0.82 -0.75 4.32 4.50 2r5wB1 LYS 310 HB2 -0.09 -0.04 0.05 -0.04 1.87 1.76 2r5wB1 LYS 310 HB3 -0.11 -0.03 -0.02 -0.04 1.79 1.59 2r5wB1 LYS 310 HG2 -0.17 0.07 -0.21 -0.04 1.46 1.10 2r5wB1 LYS 310 HG3 -0.22 0.14 -0.10 -0.04 1.46 1.24 2r5wB1 LYS 310 HD2 -0.21 -0.05 -0.21 -0.04 1.69 1.17 2r5wB1 LYS 310 HD3 -0.11 -0.03 -0.21 -0.04 1.68 1.30 2r5wB1 LYS 310 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.79 2r5wB1 LYS 310 HE3 -0.18 0.06 -0.05 -0.04 2.99 2.78 2r5wB1 ASP 311 H -0.19 0.26 0.27 -0.55 8.40 8.19 2r5wB1 ASP 311 HA -0.02 0.17 0.44 -0.75 4.63 4.47 2r5wB1 ASP 311 HB2 -0.10 0.04 -0.03 -0.04 2.71 2.59 2r5wB1 ASP 311 HB3 -0.21 -0.05 0.01 -0.04 2.70 2.40 2r5wB1 VAL 312 H 0.07 0.31 0.18 -0.55 8.24 8.25 2r5wB1 VAL 312 HA 0.13 0.23 0.70 -0.75 4.13 4.43 2r5wB1 VAL 312 HB -0.03 0.08 -0.10 -0.04 2.12 2.03 2r5wB1 VAL 312 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.66 2r5wB1 VAL 312 HG23 -0.13 -0.01 -0.10 -0.04 0.95 0.67 2r5wB1 LYS 313 H 0.06 0.70 0.33 -0.55 8.42 8.95 2r5wB1 LYS 313 HA -0.02 0.11 0.73 -0.75 4.32 4.39 2r5wB1 LYS 313 HB2 -0.11 -0.03 -0.07 -0.04 1.87 1.61 2r5wB1 LYS 313 HB3 -0.03 0.13 -0.02 -0.04 1.79 1.82 2r5wB1 LYS 313 HG2 0.10 0.09 0.08 -0.04 1.46 1.69 2r5wB1 LYS 313 HG3 0.30 -0.11 -0.45 -0.04 1.46 1.17 2r5wB1 LYS 313 HD2 -0.18 -0.02 -0.08 -0.04 1.69 1.37 2r5wB1 LYS 313 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2r5wB1 LYS 313 HE2 0.10 0.00 0.01 -0.04 2.99 3.06 2r5wB1 LYS 313 HE3 0.25 -0.02 -0.04 -0.04 2.99 3.14 2r5wB1 TRP 314 H 0.12 0.15 0.14 -0.55 7.97 7.83 2r5wB1 TRP 314 HA 0.06 0.19 0.65 -0.75 4.62 4.75 2r5wB1 TRP 314 HB2 -0.03 -0.02 0.11 -0.04 3.23 3.25 2r5wB1 TRP 314 HB3 0.02 -0.01 -0.09 -0.04 3.23 3.10 2r5wB1 TRP 314 HD1 -0.02 -0.01 -0.02 -0.04 7.22 7.13 2r5wB1 TRP 314 HE1 -0.02 0.49 -0.12 -0.04 10.20 10.51 2r5wB1 TRP 314 HE3 0.08 -0.05 -0.49 -0.04 7.59 7.09 2r5wB1 TRP 314 HZ2 -0.08 0.01 -0.12 -0.04 7.44 7.22 2r5wB1 TRP 314 HZ3 0.02 0.13 -0.07 -0.04 7.13 7.17 2r5wB1 TRP 314 HH2 -0.11 -0.05 -0.12 -0.04 7.19 6.87 2r5wB1 ILE 315 H 0.29 0.58 0.11 -0.55 8.25 8.68 2r5wB1 ILE 315 HA 0.10 0.14 0.94 -0.75 4.18 4.61 2r5wB1 ILE 315 HB -0.02 -0.02 0.03 -0.04 1.89 1.84 2r5wB1 ILE 315 HG12 -0.20 0.05 -0.23 -0.04 1.49 1.07 2r5wB1 ILE 315 HG13 -0.11 0.00 -0.62 -0.04 1.21 0.44 2r5wB1 ILE 315 HG23 -0.10 0.02 -0.28 -0.04 0.93 0.52 2r5wB1 ILE 315 HD13 -0.54 -0.00 -0.14 -0.04 0.88 0.16 2r5wB1 SER 316 H -0.01 0.15 0.11 -0.55 8.46 8.16 2r5wB1 SER 316 HA -0.57 0.20 0.58 -0.75 4.49 3.95 2r5wB1 SER 316 HB2 -0.51 0.10 0.14 -0.04 3.95 3.65 2r5wB1 SER 316 HB3 -0.35 -0.02 0.15 -0.04 3.93 3.66 2r5wB1 LEU 317 H -0.14 0.79 0.42 -0.55 8.37 8.90 2r5wB1 LEU 317 HA -0.02 0.01 0.53 -0.75 4.35 4.11 2r5wB1 LEU 317 HB2 -0.04 0.06 0.15 -0.04 1.64 1.76 2r5wB1 LEU 317 HB3 -0.02 -0.08 0.11 -0.04 1.64 1.61 2r5wB1 LEU 317 HG 0.00 0.05 -0.11 -0.04 1.64 1.53 2r5wB1 LEU 317 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 2r5wB1 LEU 317 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 2r5wB1 GLY 318 H -0.01 0.14 0.15 -0.55 8.43 8.17 2r5wB1 GLY 318 HA2 -0.00 0.07 0.36 -0.51 4.01 3.92 2r5wB1 GLY 318 HA3 -0.02 0.15 0.76 -0.51 4.01 4.39 2r5wB1 SER 319 H -0.02 0.25 0.14 -0.55 8.46 8.29 2r5wB1 SER 319 HA -0.01 0.05 0.14 -0.75 4.49 3.91 2r5wB1 SER 319 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 2r5wB1 SER 319 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 2r5wB1 ASN 320 H -0.03 0.23 -0.26 -0.55 8.53 7.91 2r5wB1 ASN 320 HA -0.04 0.10 0.37 -0.75 4.76 4.43 2r5wB1 ASN 320 HB2 -0.05 0.27 0.02 -0.04 2.88 3.08 2r5wB1 ASN 320 HB3 -0.07 0.01 0.02 -0.04 2.79 2.71 2r5wB1 ASN 320 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 2r5wB1 ASN 320 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.71 2r5wB1 ILE 321 H -0.02 0.18 -0.30 -0.55 8.25 7.56 2r5wB1 ILE 321 HA -0.01 0.13 0.57 -0.75 4.18 4.11 2r5wB1 ILE 321 HB 0.03 -0.05 0.09 -0.04 1.89 1.92 2r5wB1 ILE 321 HG12 -0.01 0.14 -0.30 -0.04 1.49 1.28 2r5wB1 ILE 321 HG13 0.01 -0.06 -0.12 -0.04 1.21 1.01 2r5wB1 ILE 321 HG23 0.15 -0.00 -0.18 -0.04 0.93 0.86 2r5wB1 ILE 321 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 2r5wB1 LYS 322 H 0.04 0.47 0.01 -0.55 8.42 8.38 2r5wB1 LYS 322 HA 0.04 -0.00 0.32 -0.75 4.32 3.92 2r5wB1 LYS 322 HB2 -0.00 0.06 0.04 -0.04 1.87 1.92 2r5wB1 LYS 322 HB3 -0.03 -0.01 -0.00 -0.04 1.79 1.72 2r5wB1 LYS 322 HG2 0.12 -0.02 0.04 -0.04 1.46 1.55 2r5wB1 LYS 322 HG3 0.07 0.04 0.10 -0.04 1.46 1.62 2r5wB1 LYS 322 HD2 0.01 -0.04 -0.13 -0.04 1.69 1.50 2r5wB1 LYS 322 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 2r5wB1 LYS 322 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 2r5wB1 LYS 322 HE3 0.04 -0.05 0.02 -0.04 2.99 2.95 2r5wB1 ASN 323 H -0.03 0.34 -0.56 -0.55 8.53 7.73 2r5wB1 ASN 323 HA -0.04 -0.01 0.40 -0.75 4.76 4.36 2r5wB1 ASN 323 HB2 -0.03 0.45 0.20 -0.04 2.88 3.46 2r5wB1 ASN 323 HB3 -0.05 0.17 -0.04 -0.04 2.79 2.83 2r5wB1 ASN 323 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.94 2r5wB1 ASN 323 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 2r5wB1 ILE 324 H -0.05 0.48 -0.25 -0.55 8.25 7.88 2r5wB1 ILE 324 HA -0.01 0.17 0.90 -0.75 4.18 4.48 2r5wB1 ILE 324 HB -0.01 -0.09 0.14 -0.04 1.89 1.89 2r5wB1 ILE 324 HG12 -0.16 0.23 0.12 -0.04 1.49 1.64 2r5wB1 ILE 324 HG13 -0.04 0.14 -0.03 -0.04 1.21 1.25 2r5wB1 ILE 324 HG23 -0.18 0.00 -0.04 -0.04 0.93 0.67 2r5wB1 ILE 324 HD13 -0.26 -0.03 -0.07 -0.04 0.88 0.47 2r5wB1 CYS 325 H -0.11 0.47 -0.43 -0.55 8.50 7.88 2r5wB1 CYS 325 HA -0.23 -0.00 0.24 -0.75 4.58 3.83 2r5wB1 CYS 325 HB2 -1.55 -0.11 0.10 -0.04 2.97 1.38 2r5wB1 CYS 325 HB3 -0.43 0.04 0.16 -0.04 2.97 2.70 2r5wB1 ASP 326 H -0.05 0.12 -0.46 -0.55 8.40 7.47 2r5wB1 ASP 326 HA 0.01 0.26 0.80 -0.75 4.63 4.95 2r5wB1 ASP 326 HB2 0.08 -0.02 -0.32 -0.04 2.71 2.41 2r5wB1 ASP 326 HB3 0.07 0.04 -0.19 -0.04 2.70 2.58 2r5wB1 ARG 327 H 0.06 0.57 -0.32 -0.55 8.46 8.21 2r5wB1 ARG 327 HA 0.11 0.15 0.70 -0.75 4.34 4.54 2r5wB1 ARG 327 HB2 0.17 0.05 0.13 -0.04 1.90 2.21 2r5wB1 ARG 327 HB3 0.29 -0.01 0.25 -0.04 1.80 2.29 2r5wB1 ARG 327 HG2 0.08 -0.08 -0.27 -0.04 1.67 1.36 2r5wB1 ARG 327 HG3 0.13 0.01 0.01 -0.04 1.67 1.78 2r5wB1 ARG 327 HD2 0.10 0.17 0.14 -0.04 3.22 3.59 2r5wB1 ARG 327 HD3 0.09 -0.05 -0.01 -0.04 3.22 3.21 2r5wB1 MET 328 H 0.08 0.11 -0.08 -0.55 8.47 8.03 2r5wB1 MET 328 HA 0.15 0.35 1.02 -0.75 4.52 5.28 2r5wB1 MET 328 HB2 0.12 0.03 0.07 -0.04 2.15 2.34 2r5wB1 MET 328 HB3 0.14 -0.07 0.02 -0.04 2.03 2.07 2r5wB1 MET 328 HG2 0.20 0.05 -0.11 -0.04 2.63 2.73 2r5wB1 MET 328 HG3 0.14 0.22 -0.14 -0.04 2.56 2.74 2r5wB1 MET 328 HE3 0.17 0.01 -0.19 -0.04 2.10 2.05 2r5wB1 LEU 329 H -0.06 0.61 0.25 -0.55 8.37 8.62 2r5wB1 LEU 329 HA -0.07 0.03 0.53 -0.75 4.35 4.08 2r5wB1 LEU 329 HB2 -0.19 0.14 0.02 -0.04 1.64 1.57 2r5wB1 LEU 329 HB3 -0.57 -0.09 0.11 -0.04 1.64 1.06 2r5wB1 LEU 329 HG -0.26 -0.11 -0.24 -0.04 1.64 1.00 2r5wB1 LEU 329 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.75 2r5wB1 LEU 329 HD23 -0.26 0.01 -0.08 -0.04 0.89 0.52 2r5wB1 GLU 330 H -0.01 0.13 0.18 -0.55 8.60 8.34 2r5wB1 GLU 330 HA 0.09 0.09 0.41 -0.75 4.29 4.13 2r5wB1 GLU 330 HB2 0.02 -0.03 -0.23 -0.04 2.09 1.81 2r5wB1 GLU 330 HB3 0.14 0.09 0.16 -0.04 1.99 2.34 2r5wB1 GLU 330 HG2 0.05 0.11 0.20 -0.04 2.34 2.66 2r5wB1 GLU 330 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.29 2r5wB1 ASP 331 H 0.24 0.14 0.11 -0.55 8.40 8.34 2r5wB1 ASP 331 HA 0.14 0.20 0.67 -0.75 4.63 4.88 2r5wB1 ASP 331 HB2 0.30 -0.11 0.17 -0.04 2.71 3.03 2r5wB1 ASP 331 HB3 0.46 0.05 0.05 -0.04 2.70 3.22 2r5wB1 HIS 332 H 0.24 0.82 -0.20 -0.55 8.41 8.72 2r5wB1 HIS 332 HA -0.08 -0.03 0.26 -0.75 4.63 4.02 2r5wB1 HIS 332 HB2 0.05 0.21 0.11 -0.04 3.26 3.60 2r5wB1 HIS 332 HB3 0.02 -0.03 0.02 -0.04 3.20 3.16 2r5wB1 HIS 332 HD2 -0.00 -0.22 -0.15 -0.04 6.97 6.56 2r5wB1 HIS 332 HE1 -0.02 0.22 -0.04 -0.04 7.75 7.87 2r5wB1 TYR 333 H 0.23 0.26 -0.16 -0.55 8.29 8.07 2r5wB1 TYR 333 HA 0.03 0.08 0.47 -0.75 4.56 4.37 2r5wB1 TYR 333 HB2 0.03 0.15 0.14 -0.04 3.06 3.35 2r5wB1 TYR 333 HB3 -0.00 -0.01 0.06 -0.04 2.98 2.99 2r5wB1 TYR 333 HD2 -0.00 0.00 -0.08 -0.04 7.15 7.02 2r5wB1 TYR 333 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.67 2r5wB1 GLN 334 H 0.07 0.16 -0.26 -0.55 8.47 7.89 2r5wB1 GLN 334 HA -0.03 0.07 0.50 -0.75 4.36 4.14 2r5wB1 GLN 334 HB2 0.07 0.18 0.16 -0.04 2.15 2.51 2r5wB1 GLN 334 HB3 0.15 -0.10 -0.01 -0.04 2.02 2.02 2r5wB1 GLN 334 HG2 -0.08 0.08 0.05 -0.04 2.40 2.41 2r5wB1 GLN 334 HG3 -0.05 0.02 0.03 -0.04 2.39 2.36 2r5wB1 GLN 334 HE21 -1.17 -0.06 -0.05 -0.04 6.97 5.65 2r5wB1 GLN 334 HE22 -0.24 0.11 0.02 -0.04 7.69 7.54 2r5wB1 ILE 335 H -0.16 0.52 -0.06 -0.55 8.25 8.00 2r5wB1 ILE 335 HA -0.63 -0.00 0.31 -0.75 4.18 3.10 2r5wB1 ILE 335 HB -0.41 0.08 0.09 -0.04 1.89 1.61 2r5wB1 ILE 335 HG12 -2.19 -0.03 -0.07 -0.04 1.49 -0.85 2r5wB1 ILE 335 HG13 -0.47 0.10 -0.06 -0.04 1.21 0.74 2r5wB1 ILE 335 HG23 -0.54 0.00 -0.22 -0.04 0.93 0.13 2r5wB1 ILE 335 HD13 -0.45 -0.01 -0.17 -0.04 0.88 0.21 2r5wB1 ILE 336 H -0.17 0.68 -0.11 -0.55 8.25 8.10 2r5wB1 ILE 336 HA -0.10 -0.00 0.35 -0.75 4.18 3.67 2r5wB1 ILE 336 HB -0.19 0.13 0.13 -0.04 1.89 1.92 2r5wB1 ILE 336 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.37 2r5wB1 ILE 336 HG13 -0.07 0.00 0.03 -0.04 1.21 1.13 2r5wB1 ILE 336 HG23 -0.09 -0.01 -0.19 -0.04 0.93 0.60 2r5wB1 ILE 336 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 2r5wB1 THR 337 H -0.25 0.49 -0.23 -0.55 8.28 7.75 2r5wB1 THR 337 HA -0.13 0.01 0.38 -0.75 4.39 3.90 2r5wB1 THR 337 HB -0.08 0.08 0.17 -0.04 4.32 4.45 2r5wB1 THR 337 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 2r5wB1 ILE 338 H -0.03 0.57 -0.15 -0.55 8.25 8.10 2r5wB1 ILE 338 HA 0.04 0.03 0.33 -0.75 4.18 3.82 2r5wB1 ILE 338 HB 0.15 0.07 0.09 -0.04 1.89 2.15 2r5wB1 ILE 338 HG12 0.13 -0.03 -0.04 -0.04 1.49 1.51 2r5wB1 ILE 338 HG13 0.11 0.17 0.04 -0.04 1.21 1.49 2r5wB1 ILE 338 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 2r5wB1 ILE 338 HD13 0.31 -0.05 -0.13 -0.04 0.88 0.97 2r5wB1 LEU 339 H 0.00 0.61 -0.07 -0.55 8.37 8.37 2r5wB1 LEU 339 HA 0.02 0.04 0.43 -0.75 4.35 4.08 2r5wB1 LEU 339 HB2 -0.02 0.10 0.07 -0.04 1.64 1.75 2r5wB1 LEU 339 HB3 -0.01 -0.03 -0.09 -0.04 1.64 1.47 2r5wB1 LEU 339 HG 0.16 -0.02 -0.04 -0.04 1.64 1.71 2r5wB1 LEU 339 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.67 2r5wB1 LEU 339 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2r5wB1 LEU 340 H -0.03 0.55 -0.19 -0.55 8.37 8.16 2r5wB1 LEU 340 HA -0.01 -0.01 0.44 -0.75 4.35 4.01 2r5wB1 LEU 340 HB2 -0.03 0.14 0.07 -0.04 1.64 1.78 2r5wB1 LEU 340 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 2r5wB1 LEU 340 HG -0.03 0.21 0.05 -0.04 1.64 1.83 2r5wB1 LEU 340 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2r5wB1 LEU 340 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.75 2r5wB1 GLU 341 H -0.01 0.29 -0.37 -0.55 8.60 7.97 2r5wB1 GLU 341 HA -0.01 0.10 0.61 -0.75 4.29 4.24 2r5wB1 GLU 341 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 2r5wB1 GLU 341 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.90 2r5wB1 GLU 341 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.26 2r5wB1 GLU 341 HG3 -0.01 0.16 0.03 -0.04 2.34 2.49 2r5wB1 GLU 342 H -0.00 0.44 -0.00 -0.55 8.60 8.49 2r5wB1 GLU 342 HA -0.01 0.14 0.58 -0.75 4.29 4.24 2r5wB1 GLU 342 HB2 0.00 0.22 0.16 -0.04 2.09 2.43 2r5wB1 GLU 342 HB3 -0.02 -0.02 -0.04 -0.04 1.99 1.87 2r5wB1 GLU 342 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 2r5wB1 GLU 342 HG3 -0.01 0.02 0.07 -0.04 2.34 2.37 2r5wB1 CYS 343 H -0.02 0.36 -0.02 -0.55 8.50 8.28 2r5wB1 CYS 343 HA -0.03 0.20 0.85 -0.75 4.58 4.85 2r5wB1 CYS 343 HB2 -0.04 0.08 -0.02 -0.04 2.97 2.95 2r5wB1 CYS 343 HB3 -0.06 -0.05 0.02 -0.04 2.97 2.85 2r5wB1 GLY 344 H -0.02 0.05 -0.27 -0.55 8.43 7.65 2r5wB1 GLY 344 HA2 -0.02 0.02 0.39 -0.51 4.01 3.89 2r5wB1 GLY 344 HA3 -0.01 0.05 0.36 -0.51 4.01 3.90 2r5wB1 LYS 345 H -0.00 0.07 0.01 -0.55 8.42 7.94 2r5wB1 LYS 345 HA -0.00 0.05 0.22 -0.75 4.32 3.84 2r5wB1 LYS 345 HB2 0.00 0.00 0.04 -0.04 1.87 1.88 2r5wB1 LYS 345 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 2r5wB1 LYS 345 HG2 -0.00 -0.06 -0.03 -0.04 1.46 1.32 2r5wB1 LYS 345 HG3 -0.01 0.52 0.04 -0.04 1.46 1.97 2r5wB1 LYS 345 HD2 -0.00 0.04 -0.09 -0.04 1.69 1.59 2r5wB1 LYS 345 HD3 -0.01 0.10 -0.49 -0.04 1.68 1.24 2r5wB1 LYS 345 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2r5wB1 LYS 345 HE3 0.00 -0.06 0.03 -0.04 2.99 2.93