============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. HIS 16 0.900 32.084 62.634 38.595 -99.200 -91.000 TRP 22 1.040 17.962 50.825 27.667 -99.200 -91.000 TRP6 22 1.020 16.398 52.260 28.711 -99.200 -91.000 TYR 23 0.840 13.469 43.645 32.268 -99.200 -91.000 TYR 30 0.840 20.838 57.946 29.561 -99.200 -91.000 TRP 34 1.040 21.964 65.744 29.013 -99.200 -91.000 TRP6 34 1.020 20.453 63.935 29.216 -99.200 -91.000 TYR 45 0.840 11.236 71.414 31.299 -99.200 -91.000 PHE 70 1.000 17.004 49.548 39.160 -99.200 -91.000 TYR 76 0.840 11.535 56.569 41.259 -99.200 -91.000 TRP 79 1.040 20.640 65.623 41.380 -99.200 -91.000 TRP6 79 1.020 22.163 64.614 39.875 -99.200 -91.000 HIS 83 0.900 16.905 70.029 42.857 -99.200 -91.000 TYR 84 0.840 13.361 62.409 44.303 -99.200 -91.000 PHE 87 1.000 16.544 62.778 35.323 -99.200 -91.000 TRP 91 1.040 12.802 63.470 28.956 -99.200 -91.000 TRP6 91 1.020 14.989 63.751 29.833 -99.200 -91.000 PHE 97 1.000 23.910 62.177 26.030 -99.200 -91.000 PHE 110 1.000 17.107 69.843 13.537 -99.200 -91.000 PHE 111 1.000 10.266 65.944 9.737 -99.200 -91.000 TYR 116 0.840 20.536 64.298 -4.331 -99.200 -91.000 TRP 117 1.040 13.794 67.001 -8.139 -99.200 -91.000 TRP6 117 1.020 13.806 68.818 -9.656 -99.200 -91.000 PHE 128 1.000 -5.518 76.474 -1.791 -99.200 -91.000 TYR 134 0.840 -9.980 66.997 4.810 -99.200 -91.000 HIS 137 0.900 -5.439 64.550 2.275 -99.200 -91.000 TYR 139 0.840 3.870 64.214 7.978 -99.200 -91.000 TRP 141 1.040 2.024 71.678 0.385 -99.200 -91.000 TRP6 141 1.020 1.844 73.478 1.906 -99.200 -91.000 PHE 172 1.000 3.370 77.870 6.059 -99.200 -91.000 TYR 174 0.840 3.021 83.841 3.556 -99.200 -91.000 PHE 177 1.000 12.786 89.299 0.370 -99.200 -91.000 TYR 178 0.840 15.467 97.535 2.155 -99.200 -91.000 HIS 180 0.900 7.900 89.415 -1.649 -99.200 -91.000 TRP 182 1.040 3.421 96.209 -0.410 -99.200 -91.000 TRP6 182 1.020 2.912 97.448 1.552 -99.200 -91.000 PHE 190 1.000 17.837 76.303 -15.368 -99.200 -91.000 HIS 191 0.900 16.601 83.516 -11.462 -99.200 -91.000 TYR 194 0.840 14.503 88.783 -4.018 -99.200 -91.000 HIS 198 0.900 25.288 89.222 4.919 -99.200 -91.000 HIS 199 0.900 18.269 82.660 6.874 -99.200 -91.000 HIS 207 0.900 -3.602 81.572 -6.661 -99.200 -91.000 PHE 219 1.000 20.117 70.811 -1.657 -99.200 -91.000 PHE 233 1.000 31.222 69.808 -4.353 -99.200 -91.000 PHE 240 1.000 32.926 82.695 2.164 -99.200 -91.000 PHE 243 1.000 26.059 85.861 -5.352 -99.200 -91.000 TYR 250 0.840 6.755 101.252 -1.056 -99.200 -91.000 PHE 253 1.000 16.754 97.920 -2.681 -99.200 -91.000 HIS 259 0.900 25.171 84.225 0.643 -99.200 -91.000 PHE 275 1.000 24.988 81.759 -10.769 -99.200 -91.000 PHE 284 1.000 35.490 86.313 -8.107 -99.200 -91.000 PHE 294 1.000 33.584 82.235 -9.501 -99.200 -91.000 TYR 295 0.840 34.412 85.063 -14.269 -99.200 -91.000 PHE 301 1.000 26.188 75.147 -9.984 -99.200 -91.000 PHE 312 1.000 9.001 68.890 -14.265 -99.200 -91.000 PHE 314 1.000 6.601 74.334 -13.049 -99.200 -91.000 PHE 324 1.000 10.382 77.992 -6.333 -99.200 -91.000 TRP 327 1.040 17.680 78.654 1.878 -99.200 -91.000 TRP6 327 1.020 18.213 78.044 4.106 -99.200 -91.000 HIS 331 0.900 13.238 80.773 -10.155 -99.200 -91.000 HIS 336 0.900 -2.625 89.565 -11.583 -99.200 -91.000 TYR 341 0.840 10.474 84.846 -2.168 -99.200 -91.000 TRP 344 1.040 13.695 75.805 3.788 -99.200 -91.000 TRP6 344 1.020 12.173 73.997 3.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n6wA1 SER 0 HA 0.00 -0.03 0.21 -0.75 4.49 3.92 3n6wA1 SER 0 HB2 -0.01 0.10 0.04 -0.04 3.95 4.04 3n6wA1 SER 0 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.86 3n6wA1 MET 1 H 0.02 0.16 0.09 -0.55 8.47 8.20 3n6wA1 MET 1 HA 0.09 0.14 0.41 -0.75 4.52 4.41 3n6wA1 MET 1 HB2 0.04 0.03 0.11 -0.04 2.15 2.29 3n6wA1 MET 1 HB3 0.07 0.01 -0.03 -0.04 2.03 2.03 3n6wA1 MET 1 HG2 0.11 0.11 -0.18 -0.04 2.63 2.62 3n6wA1 MET 1 HG3 0.20 -0.13 -0.23 -0.04 2.56 2.36 3n6wA1 MET 1 HE3 -0.14 -0.01 -0.06 -0.04 2.10 1.85 3n6wA1 ALA 2 H -0.00 0.11 -0.09 -0.55 8.40 7.87 3n6wA1 ALA 2 HA -0.03 -0.01 0.41 -0.75 4.34 3.96 3n6wA1 ALA 2 HB3 -0.13 0.03 0.04 -0.04 1.41 1.31 3n6wA1 CYS 3 H -0.01 0.18 -0.55 -0.55 8.50 7.57 3n6wA1 CYS 3 HA -0.43 0.18 0.57 -0.75 4.58 4.15 3n6wA1 CYS 3 HB2 -0.01 0.10 -0.03 -0.04 2.97 2.99 3n6wA1 CYS 3 HB3 -0.02 -0.06 0.06 -0.04 2.97 2.91 3n6wA1 THR 4 H 0.29 0.18 -0.21 -0.55 8.28 7.99 3n6wA1 THR 4 HA 0.34 0.35 1.17 -0.75 4.39 5.49 3n6wA1 THR 4 HB 0.28 -0.02 0.07 -0.04 4.32 4.61 3n6wA1 THR 4 HG23 0.11 0.03 -0.07 -0.04 1.22 1.25 3n6wA1 ILE 5 H 0.30 0.62 0.27 -0.55 8.25 8.89 3n6wA1 ILE 5 HA -0.06 0.08 0.48 -0.75 4.18 3.93 3n6wA1 ILE 5 HB 0.15 0.17 0.07 -0.04 1.89 2.24 3n6wA1 ILE 5 HG12 -0.39 -0.02 -0.20 -0.04 1.49 0.85 3n6wA1 ILE 5 HG13 0.25 0.03 -0.13 -0.04 1.21 1.32 3n6wA1 ILE 5 HG23 -0.35 -0.01 -0.36 -0.04 0.93 0.17 3n6wA1 ILE 5 HD13 0.06 -0.03 -0.31 -0.04 0.88 0.56 3n6wA1 GLN 6 H -0.20 0.49 0.37 -0.55 8.47 8.57 3n6wA1 GLN 6 HA -0.41 0.07 0.70 -0.75 4.36 3.97 3n6wA1 GLN 6 HB2 -0.97 -0.06 -0.15 -0.04 2.15 0.93 3n6wA1 GLN 6 HB3 -0.36 0.06 -0.12 -0.04 2.02 1.55 3n6wA1 GLN 6 HG2 -0.27 -0.02 -0.10 -0.04 2.40 1.96 3n6wA1 GLN 6 HG3 -0.82 -0.03 0.03 -0.04 2.39 1.53 3n6wA1 GLN 6 HE21 -0.07 -0.00 -0.03 -0.04 6.97 6.82 3n6wA1 GLN 6 HE22 -0.10 -0.03 -0.05 -0.04 7.69 7.46 3n6wA1 LYS 7 H -0.38 0.44 0.19 -0.55 8.42 8.12 3n6wA1 LYS 7 HA -0.79 0.12 0.50 -0.75 4.32 3.40 3n6wA1 LYS 7 HB2 -0.16 0.09 -0.26 -0.04 1.87 1.50 3n6wA1 LYS 7 HB3 -0.25 -0.09 -0.04 -0.04 1.79 1.36 3n6wA1 LYS 7 HG2 -0.27 0.02 -0.17 -0.04 1.46 1.00 3n6wA1 LYS 7 HG3 -0.04 0.05 0.04 -0.04 1.46 1.46 3n6wA1 LYS 7 HD2 -0.08 0.00 -0.08 -0.04 1.69 1.50 3n6wA1 LYS 7 HD3 -0.12 -0.04 -0.15 -0.04 1.68 1.33 3n6wA1 LYS 7 HE2 0.01 0.02 -0.03 -0.04 2.99 2.96 3n6wA1 LYS 7 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 3n6wA1 ALA 8 H -1.70 0.27 0.11 -0.55 8.40 6.54 3n6wA1 ALA 8 HA -0.40 0.37 0.89 -0.75 4.34 4.45 3n6wA1 ALA 8 HB3 -0.41 -0.01 -0.07 -0.04 1.41 0.88 3n6wA1 GLU 9 H -0.16 0.56 0.26 -0.55 8.60 8.71 3n6wA1 GLU 9 HA -0.04 0.10 0.58 -0.75 4.29 4.18 3n6wA1 GLU 9 HB2 -0.03 0.09 0.07 -0.04 2.09 2.18 3n6wA1 GLU 9 HB3 -0.05 0.08 -0.08 -0.04 1.99 1.89 3n6wA1 GLU 9 HG2 -0.11 -0.02 -0.18 -0.04 2.34 1.99 3n6wA1 GLU 9 HG3 -0.07 -0.09 -0.16 -0.04 2.34 1.98 3n6wA1 ALA 10 H -0.02 0.15 0.15 -0.55 8.40 8.13 3n6wA1 ALA 10 HA -0.01 0.30 0.91 -0.75 4.34 4.79 3n6wA1 ALA 10 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.44 3n6wA1 LEU 11 H 0.00 0.72 0.32 -0.55 8.37 8.86 3n6wA1 LEU 11 HA -0.02 0.17 0.78 -0.75 4.35 4.53 3n6wA1 LEU 11 HB2 -0.01 -0.01 -0.12 -0.04 1.64 1.46 3n6wA1 LEU 11 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.57 3n6wA1 LEU 11 HG -0.03 0.04 -0.38 -0.04 1.64 1.23 3n6wA1 LEU 11 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.74 3n6wA1 LEU 11 HD23 -0.03 0.04 -0.04 -0.04 0.89 0.83 3n6wA1 ASP 12 H -0.01 0.20 0.13 -0.55 8.40 8.17 3n6wA1 ASP 12 HA 0.00 0.08 0.36 -0.75 4.63 4.32 3n6wA1 ASP 12 HB2 0.01 0.02 -0.07 -0.04 2.71 2.64 3n6wA1 ASP 12 HB3 0.04 0.05 -0.15 -0.04 2.70 2.61 3n6wA1 GLY 13 H -0.05 0.10 0.02 -0.55 8.43 7.96 3n6wA1 GLY 13 HA2 -0.11 0.05 0.28 -0.51 4.01 3.72 3n6wA1 GLY 13 HA3 -0.21 0.12 0.46 -0.51 4.01 3.87 3n6wA1 ALA 14 H -0.07 -0.06 -0.64 -0.55 8.40 7.08 3n6wA1 ALA 14 HA -0.02 -0.05 0.25 -0.75 4.34 3.76 3n6wA1 ALA 14 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 3n6wA1 HIS 15 H -0.05 0.41 -0.36 -0.55 8.41 7.87 3n6wA1 HIS 15 HA 0.10 0.16 0.73 -0.75 4.63 4.87 3n6wA1 HIS 15 HB2 0.03 0.14 0.15 -0.04 3.26 3.53 3n6wA1 HIS 15 HB3 0.04 -0.13 0.17 -0.04 3.20 3.24 3n6wA1 HIS 15 HD2 0.02 -0.04 0.05 -0.04 6.97 6.95 3n6wA1 HIS 15 HE1 0.05 0.13 -0.07 -0.04 7.75 7.81 3n6wA1 LEU 16 H 0.07 0.37 -0.02 -0.55 8.37 8.25 3n6wA1 LEU 16 HA 0.09 0.21 0.84 -0.75 4.35 4.73 3n6wA1 LEU 16 HB2 0.02 -0.08 -0.12 -0.04 1.64 1.42 3n6wA1 LEU 16 HB3 0.01 0.01 -0.12 -0.04 1.64 1.49 3n6wA1 LEU 16 HG 0.06 -0.01 -0.38 -0.04 1.64 1.27 3n6wA1 LEU 16 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.73 3n6wA1 LEU 16 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 3n6wA1 MET 17 H 0.12 0.69 0.28 -0.55 8.47 9.01 3n6wA1 MET 17 HA 0.02 0.26 0.93 -0.75 4.52 4.98 3n6wA1 MET 17 HB2 0.06 -0.01 -0.08 -0.04 2.15 2.08 3n6wA1 MET 17 HB3 0.16 -0.02 0.06 -0.04 2.03 2.19 3n6wA1 MET 17 HG2 0.01 0.02 -0.42 -0.04 2.63 2.20 3n6wA1 MET 17 HG3 -0.03 -0.00 -0.19 -0.04 2.56 2.29 3n6wA1 MET 17 HE3 -0.12 -0.00 -0.20 -0.04 2.10 1.74 3n6wA1 GLN 18 H -0.04 0.69 0.25 -0.55 8.47 8.83 3n6wA1 GLN 18 HA -0.04 0.32 1.12 -0.75 4.36 5.01 3n6wA1 GLN 18 HB2 -0.05 -0.07 -0.06 -0.04 2.15 1.93 3n6wA1 GLN 18 HB3 -0.09 -0.03 0.01 -0.04 2.02 1.87 3n6wA1 GLN 18 HG2 -0.12 0.03 -0.27 -0.04 2.40 2.01 3n6wA1 GLN 18 HG3 -0.07 0.04 -0.05 -0.04 2.39 2.27 3n6wA1 GLN 18 HE21 -0.04 -0.01 -0.09 -0.04 6.97 6.79 3n6wA1 GLN 18 HE22 -0.05 0.00 -0.12 -0.04 7.69 7.47 3n6wA1 ILE 19 H -0.12 0.71 0.36 -0.55 8.25 8.64 3n6wA1 ILE 19 HA -0.40 0.30 1.12 -0.75 4.18 4.45 3n6wA1 ILE 19 HB -0.52 -0.10 0.05 -0.04 1.89 1.28 3n6wA1 ILE 19 HG12 0.08 -0.01 -0.32 -0.04 1.49 1.19 3n6wA1 ILE 19 HG13 -0.14 -0.00 -0.19 -0.04 1.21 0.84 3n6wA1 ILE 19 HG23 -1.72 -0.00 -0.32 -0.04 0.93 -1.15 3n6wA1 ILE 19 HD13 -0.27 0.02 -0.18 -0.04 0.88 0.41 3n6wA1 LEU 20 H -0.41 0.74 0.27 -0.55 8.37 8.42 3n6wA1 LEU 20 HA -0.22 0.23 0.99 -0.75 4.35 4.59 3n6wA1 LEU 20 HB2 -0.18 -0.03 0.02 -0.04 1.64 1.42 3n6wA1 LEU 20 HB3 -0.25 -0.11 0.15 -0.04 1.64 1.40 3n6wA1 LEU 20 HG -0.14 0.07 -0.18 -0.04 1.64 1.35 3n6wA1 LEU 20 HD13 -0.04 0.04 -0.04 -0.04 0.93 0.85 3n6wA1 LEU 20 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.66 3n6wA1 TRP 21 H 0.01 0.66 0.17 -0.55 7.97 8.26 3n6wA1 TRP 21 HA 0.00 0.20 0.80 -0.75 4.62 4.87 3n6wA1 TRP 21 HB2 0.02 -0.16 0.09 -0.04 3.23 3.14 3n6wA1 TRP 21 HB3 0.06 0.10 0.13 -0.04 3.23 3.48 3n6wA1 TRP 21 HD1 0.01 -0.09 -0.51 -0.04 7.22 6.59 3n6wA1 TRP 21 HE1 0.06 -0.06 -0.23 -0.04 10.20 9.93 3n6wA1 TRP 21 HE3 0.08 0.11 -0.49 -0.04 7.59 7.25 3n6wA1 TRP 21 HZ2 0.21 -0.02 -0.23 -0.04 7.44 7.36 3n6wA1 TRP 21 HZ3 0.08 0.04 -0.32 -0.04 7.13 6.88 3n6wA1 TRP 21 HH2 0.09 0.03 -0.08 -0.04 7.19 7.19 3n6wA1 TYR 22 H 0.43 0.63 0.32 -0.55 8.29 9.13 3n6wA1 TYR 22 HA 0.10 0.06 0.48 -0.75 4.56 4.45 3n6wA1 TYR 22 HB2 0.14 0.13 0.23 -0.04 3.06 3.52 3n6wA1 TYR 22 HB3 0.09 -0.06 0.02 -0.04 2.98 2.99 3n6wA1 TYR 22 HD2 0.10 0.01 -0.18 -0.04 7.15 7.04 3n6wA1 TYR 22 HE2 0.08 0.05 -0.08 -0.04 6.85 6.86 3n6wA1 ASP 23 H 0.27 0.41 -0.16 -0.55 8.40 8.38 3n6wA1 ASP 23 HA 0.11 0.02 0.36 -0.75 4.63 4.37 3n6wA1 ASP 23 HB2 0.10 0.04 -0.05 -0.04 2.71 2.76 3n6wA1 ASP 23 HB3 0.17 -0.14 -0.05 -0.04 2.70 2.64 3n6wA1 GLU 24 H 0.14 0.58 -0.63 -0.55 8.60 8.15 3n6wA1 GLU 24 HA 0.05 0.07 0.28 -0.75 4.29 3.94 3n6wA1 GLU 24 HB2 0.06 0.30 0.51 -0.04 2.09 2.92 3n6wA1 GLU 24 HB3 0.04 -0.09 0.17 -0.04 1.99 2.06 3n6wA1 GLU 24 HG2 0.07 0.11 -0.27 -0.04 2.34 2.20 3n6wA1 GLU 24 HG3 0.04 -0.07 0.00 -0.04 2.34 2.27 3n6wA1 GLU 25 H 0.16 -0.06 -0.37 -0.55 8.60 7.79 3n6wA1 GLU 25 HA 0.10 0.11 0.61 -0.75 4.29 4.35 3n6wA1 GLU 25 HB2 0.19 -0.05 0.03 -0.04 2.09 2.22 3n6wA1 GLU 25 HB3 0.19 0.04 0.03 -0.04 1.99 2.21 3n6wA1 GLU 25 HG2 0.04 0.02 0.02 -0.04 2.34 2.38 3n6wA1 GLU 25 HG3 0.05 0.03 -0.08 -0.04 2.34 2.29 3n6wA1 GLU 26 H 0.13 0.18 0.21 -0.55 8.60 8.58 3n6wA1 GLU 26 HA 0.02 0.34 1.07 -0.75 4.29 4.97 3n6wA1 GLU 26 HB2 0.01 -0.07 0.03 -0.04 2.09 2.02 3n6wA1 GLU 26 HB3 -0.04 0.02 0.03 -0.04 1.99 1.96 3n6wA1 GLU 26 HG2 -0.03 0.04 -0.11 -0.04 2.34 2.20 3n6wA1 GLU 26 HG3 0.02 0.03 -0.32 -0.04 2.34 2.04 3n6wA1 SER 27 H -0.07 0.59 0.37 -0.55 8.46 8.81 3n6wA1 SER 27 HA -0.01 0.12 0.93 -0.75 4.49 4.78 3n6wA1 SER 27 HB2 0.36 -0.00 -0.02 -0.04 3.95 4.24 3n6wA1 SER 27 HB3 -0.14 0.02 -0.03 -0.04 3.93 3.74 3n6wA1 LEU 28 H -0.29 0.17 0.20 -0.55 8.37 7.90 3n6wA1 LEU 28 HA -0.11 0.31 1.01 -0.75 4.35 4.80 3n6wA1 LEU 28 HB2 -0.11 -0.05 -0.07 -0.04 1.64 1.36 3n6wA1 LEU 28 HB3 -0.17 0.01 0.05 -0.04 1.64 1.49 3n6wA1 LEU 28 HG -0.08 -0.00 -0.14 -0.04 1.64 1.38 3n6wA1 LEU 28 HD13 -0.05 0.02 -0.16 -0.04 0.93 0.70 3n6wA1 LEU 28 HD23 -0.07 -0.00 -0.09 -0.04 0.89 0.69 3n6wA1 TYR 29 H 0.08 0.66 0.32 -0.55 8.29 8.80 3n6wA1 TYR 29 HA -0.07 0.25 0.99 -0.75 4.56 4.98 3n6wA1 TYR 29 HB2 0.13 -0.07 0.02 -0.04 3.06 3.09 3n6wA1 TYR 29 HB3 0.34 0.07 -0.08 -0.04 2.98 3.27 3n6wA1 TYR 29 HD2 0.05 0.08 -0.16 -0.04 7.15 7.08 3n6wA1 TYR 29 HE2 0.05 0.08 -0.29 -0.04 6.85 6.65 3n6wA1 PRO 30 HA 0.07 0.25 0.66 -0.51 4.44 4.91 3n6wA1 PRO 30 HB2 0.10 -0.20 0.08 -0.04 2.28 2.22 3n6wA1 PRO 30 HB3 -0.03 0.11 0.16 -0.04 2.02 2.22 3n6wA1 PRO 30 HG2 -0.52 0.08 0.10 -0.04 2.03 1.65 3n6wA1 PRO 30 HG3 -0.36 0.07 0.07 -0.04 2.03 1.77 3n6wA1 PRO 30 HD2 -0.28 0.10 0.20 -0.04 3.68 3.66 3n6wA1 PRO 30 HD3 -0.65 0.24 0.23 -0.04 3.65 3.43 3n6wA1 ALA 31 H 0.19 0.80 0.24 -0.55 8.40 9.09 3n6wA1 ALA 31 HA 0.41 0.01 0.28 -0.75 4.34 4.29 3n6wA1 ALA 31 HB3 0.39 0.05 0.00 -0.04 1.41 1.81 3n6wA1 VAL 32 H 0.14 0.16 -0.12 -0.55 8.24 7.87 3n6wA1 VAL 32 HA -0.04 0.08 0.33 -0.75 4.13 3.75 3n6wA1 VAL 32 HB 0.02 0.16 0.11 -0.04 2.12 2.37 3n6wA1 VAL 32 HG13 0.08 -0.00 -0.01 -0.04 0.97 0.99 3n6wA1 VAL 32 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 3n6wA1 TRP 33 H 0.33 0.11 -0.36 -0.55 7.97 7.50 3n6wA1 TRP 33 HA 0.09 0.08 0.41 -0.75 4.62 4.45 3n6wA1 TRP 33 HB2 0.07 -0.03 0.05 -0.04 3.23 3.27 3n6wA1 TRP 33 HB3 0.12 0.12 0.07 -0.04 3.23 3.50 3n6wA1 TRP 33 HD1 0.20 -0.02 -0.02 -0.04 7.22 7.34 3n6wA1 TRP 33 HE1 0.18 0.02 -0.05 -0.04 10.20 10.31 3n6wA1 TRP 33 HE3 0.28 0.01 -0.22 -0.04 7.59 7.61 3n6wA1 TRP 33 HZ2 -0.16 0.03 -0.06 -0.04 7.44 7.21 3n6wA1 TRP 33 HZ3 0.15 -0.06 -0.15 -0.04 7.13 7.03 3n6wA1 TRP 33 HH2 -0.23 0.00 -0.11 -0.04 7.19 6.82 3n6wA1 LEU 34 H 0.40 0.43 -0.20 -0.55 8.37 8.45 3n6wA1 LEU 34 HA -0.20 0.08 0.36 -0.75 4.35 3.85 3n6wA1 LEU 34 HB2 0.50 0.07 -0.01 -0.04 1.64 2.16 3n6wA1 LEU 34 HB3 0.04 -0.05 -0.15 -0.04 1.64 1.45 3n6wA1 LEU 34 HG 0.48 0.11 -0.16 -0.04 1.64 2.03 3n6wA1 LEU 34 HD13 0.15 -0.03 -0.23 -0.04 0.93 0.78 3n6wA1 LEU 34 HD23 -0.42 -0.01 -0.15 -0.04 0.89 0.27 3n6wA1 ARG 35 H -0.05 0.60 -0.20 -0.55 8.46 8.26 3n6wA1 ARG 35 HA -0.34 -0.01 0.35 -0.75 4.34 3.59 3n6wA1 ARG 35 HB2 -1.69 -0.02 0.01 -0.04 1.90 0.16 3n6wA1 ARG 35 HB3 -0.48 0.11 0.06 -0.04 1.80 1.45 3n6wA1 ARG 35 HG2 -0.66 -0.06 -0.03 -0.04 1.67 0.88 3n6wA1 ARG 35 HG3 -0.46 0.05 -0.25 -0.04 1.67 0.96 3n6wA1 ARG 35 HD2 -0.88 0.01 0.01 -0.04 3.22 2.32 3n6wA1 ARG 35 HD3 -2.17 -0.05 -0.05 -0.04 3.22 0.90 3n6wA1 ASP 36 H -0.12 0.54 -0.23 -0.55 8.40 8.04 3n6wA1 ASP 36 HA -0.10 -0.02 0.33 -0.75 4.63 4.08 3n6wA1 ASP 36 HB2 -0.03 0.01 0.08 -0.04 2.71 2.72 3n6wA1 ASP 36 HB3 -0.09 0.09 0.08 -0.04 2.70 2.75 3n6wA1 ASN 37 H -0.15 0.25 -0.74 -0.55 8.53 7.35 3n6wA1 ASN 37 HA -0.07 0.16 0.70 -0.75 4.76 4.81 3n6wA1 ASN 37 HB2 -0.57 0.13 0.04 -0.04 2.88 2.43 3n6wA1 ASN 37 HB3 -0.03 -0.09 0.08 -0.04 2.79 2.72 3n6wA1 ASN 37 HD21 -0.32 -0.08 -0.09 -0.04 7.03 6.50 3n6wA1 ASN 37 HD22 -1.73 0.19 -0.04 -0.04 7.74 6.12 3n6wA1 CYS 38 H -0.03 0.32 -0.36 -0.55 8.50 7.89 3n6wA1 CYS 38 HA -0.18 0.03 0.46 -0.75 4.58 4.14 3n6wA1 CYS 38 HB2 0.10 0.08 0.11 -0.04 2.97 3.22 3n6wA1 CYS 38 HB3 0.01 0.02 0.09 -0.04 2.97 3.05 3n6wA1 PRO 39 HA -0.33 0.19 0.61 -0.51 4.44 4.41 3n6wA1 PRO 39 HB2 -0.36 -0.06 0.12 -0.04 2.28 1.93 3n6wA1 PRO 39 HB3 -0.64 0.05 0.11 -0.04 2.02 1.50 3n6wA1 PRO 39 HG2 -0.56 -0.01 0.19 -0.04 2.03 1.61 3n6wA1 PRO 39 HG3 -0.86 -0.00 0.20 -0.04 2.03 1.33 3n6wA1 PRO 39 HD2 -0.73 -0.10 0.28 -0.04 3.68 3.09 3n6wA1 PRO 39 HD3 -0.88 0.28 0.26 -0.04 3.65 3.27 3n6wA1 CYS 40 H -0.10 0.04 -0.18 -0.55 8.50 7.71 3n6wA1 CYS 40 HA -0.04 0.10 0.50 -0.75 4.58 4.39 3n6wA1 CYS 40 HB2 -0.01 0.01 0.20 -0.04 2.97 3.13 3n6wA1 CYS 40 HB3 -0.03 0.10 0.22 -0.04 2.97 3.22 3n6wA1 SER 41 H 0.02 0.11 0.21 -0.55 8.46 8.26 3n6wA1 SER 41 HA 0.05 0.40 0.54 -0.75 4.49 4.72 3n6wA1 SER 41 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 3n6wA1 SER 41 HB3 0.02 0.03 0.18 -0.04 3.93 4.12 3n6wA1 ASP 42 H 0.07 0.01 -0.17 -0.55 8.40 7.76 3n6wA1 ASP 42 HA 0.04 0.14 0.67 -0.75 4.63 4.73 3n6wA1 ASP 42 HB2 0.20 -0.05 0.04 -0.04 2.71 2.85 3n6wA1 ASP 42 HB3 0.10 0.04 -0.05 -0.04 2.70 2.75 3n6wA1 CYS 43 H 0.09 0.21 -0.33 -0.55 8.50 7.92 3n6wA1 CYS 43 HA 0.02 0.07 0.51 -0.75 4.58 4.43 3n6wA1 CYS 43 HB2 0.07 0.17 -0.05 -0.04 2.97 3.11 3n6wA1 CYS 43 HB3 0.02 0.08 0.06 -0.04 2.97 3.09 3n6wA1 TYR 44 H 0.10 0.27 -0.06 -0.55 8.29 8.05 3n6wA1 TYR 44 HA -0.01 0.10 1.01 -0.75 4.56 4.91 3n6wA1 TYR 44 HB2 -0.04 0.23 -0.22 -0.04 3.06 2.98 3n6wA1 TYR 44 HB3 -0.05 0.08 -0.11 -0.04 2.98 2.86 3n6wA1 TYR 44 HD2 -0.01 -0.01 -0.20 -0.04 7.15 6.88 3n6wA1 TYR 44 HE2 0.04 -0.01 -0.22 -0.04 6.85 6.62 3n6wA1 LEU 45 H -0.61 0.85 0.24 -0.55 8.37 8.30 3n6wA1 LEU 45 HA -0.13 0.13 0.92 -0.75 4.35 4.52 3n6wA1 LEU 45 HB2 -0.12 0.08 -0.03 -0.04 1.64 1.53 3n6wA1 LEU 45 HB3 -0.22 0.01 0.16 -0.04 1.64 1.55 3n6wA1 LEU 45 HG -0.10 -0.31 -0.08 -0.04 1.64 1.11 3n6wA1 LEU 45 HD13 -0.05 0.01 0.03 -0.04 0.93 0.89 3n6wA1 LEU 45 HD23 -0.06 0.03 -0.04 -0.04 0.89 0.78 3n6wA1 ASP 46 H -0.04 0.26 0.07 -0.55 8.40 8.14 3n6wA1 ASP 46 HA 0.10 0.11 0.35 -0.75 4.63 4.43 3n6wA1 ASP 46 HB2 0.02 -0.05 0.16 -0.04 2.71 2.81 3n6wA1 ASP 46 HB3 0.05 0.05 -0.06 -0.04 2.70 2.70 3n6wA1 SER 47 H -0.04 0.07 -0.10 -0.55 8.46 7.84 3n6wA1 SER 47 HA 0.00 0.12 0.32 -0.75 4.49 4.17 3n6wA1 SER 47 HB2 -0.01 0.06 0.04 -0.04 3.95 4.00 3n6wA1 SER 47 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 3n6wA1 ALA 48 H -0.09 0.06 -0.31 -0.55 8.40 7.51 3n6wA1 ALA 48 HA -0.02 0.18 0.71 -0.75 4.34 4.46 3n6wA1 ALA 48 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.31 3n6wA1 LYS 49 H -0.08 0.24 -0.40 -0.55 8.42 7.62 3n6wA1 LYS 49 HA -0.04 -0.01 0.28 -0.75 4.32 3.79 3n6wA1 LYS 49 HB2 0.06 0.11 0.14 -0.04 1.87 2.14 3n6wA1 LYS 49 HB3 0.17 -0.06 0.17 -0.04 1.79 2.03 3n6wA1 LYS 49 HG2 0.06 0.08 -0.15 -0.04 1.46 1.40 3n6wA1 LYS 49 HG3 0.09 -0.04 -0.04 -0.04 1.46 1.43 3n6wA1 LYS 49 HD2 0.27 -0.05 0.06 -0.04 1.69 1.94 3n6wA1 LYS 49 HD3 0.13 0.06 0.06 -0.04 1.68 1.89 3n6wA1 LYS 49 HE2 0.16 -0.00 0.01 -0.04 2.99 3.12 3n6wA1 LYS 49 HE3 0.18 -0.06 0.00 -0.04 2.99 3.07 3n6wA1 ALA 50 H -0.47 0.32 -0.01 -0.55 8.40 7.69 3n6wA1 ALA 50 HA -0.02 0.20 0.86 -0.75 4.34 4.62 3n6wA1 ALA 50 HB3 -0.08 0.03 -0.13 -0.04 1.41 1.19 3n6wA1 ARG 51 H 0.03 0.17 0.14 -0.55 8.46 8.25 3n6wA1 ARG 51 HA 0.11 0.14 0.78 -0.75 4.34 4.62 3n6wA1 ARG 51 HB2 0.14 0.00 0.11 -0.04 1.90 2.11 3n6wA1 ARG 51 HB3 0.06 -0.04 0.16 -0.04 1.80 1.94 3n6wA1 ARG 51 HG2 0.03 -0.03 -0.09 -0.04 1.67 1.54 3n6wA1 ARG 51 HG3 0.08 0.13 0.16 -0.04 1.67 2.00 3n6wA1 ARG 51 HD2 0.04 -0.08 -0.00 -0.04 3.22 3.13 3n6wA1 ARG 51 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 3n6wA1 LYS 52 H 0.02 0.50 0.15 -0.55 8.42 8.53 3n6wA1 LYS 52 HA -0.02 0.08 0.64 -0.75 4.32 4.27 3n6wA1 LYS 52 HB2 0.00 0.10 -0.20 -0.04 1.87 1.73 3n6wA1 LYS 52 HB3 -0.01 -0.05 -0.04 -0.04 1.79 1.65 3n6wA1 LYS 52 HG2 -0.04 -0.05 -0.16 -0.04 1.46 1.17 3n6wA1 LYS 52 HG3 -0.06 -0.08 -0.35 -0.04 1.46 0.93 3n6wA1 LYS 52 HD2 0.00 0.14 -0.39 -0.04 1.69 1.40 3n6wA1 LYS 52 HD3 -0.01 -0.06 -0.09 -0.04 1.68 1.47 3n6wA1 LYS 52 HE2 -0.04 -0.11 -0.10 -0.04 2.99 2.70 3n6wA1 LYS 52 HE3 -0.04 0.06 -0.36 -0.04 2.99 2.60 3n6wA1 LEU 53 H 0.02 0.31 0.12 -0.55 8.37 8.26 3n6wA1 LEU 53 HA -0.03 -0.05 0.39 -0.75 4.35 3.91 3n6wA1 LEU 53 HB2 -0.03 -0.00 0.16 -0.04 1.64 1.73 3n6wA1 LEU 53 HB3 -0.02 0.07 0.10 -0.04 1.64 1.75 3n6wA1 LEU 53 HG -0.06 0.09 -0.24 -0.04 1.64 1.39 3n6wA1 LEU 53 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.68 3n6wA1 LEU 53 HD23 -0.11 0.01 -0.07 -0.04 0.89 0.68 3n6wA1 LEU 54 H -0.03 0.06 0.18 -0.55 8.37 8.04 3n6wA1 LEU 54 HA -0.01 0.19 0.68 -0.75 4.35 4.46 3n6wA1 LEU 54 HB2 -0.02 0.00 0.14 -0.04 1.64 1.72 3n6wA1 LEU 54 HB3 -0.01 -0.21 0.00 -0.04 1.64 1.38 3n6wA1 LEU 54 HG -0.01 -0.03 0.06 -0.04 1.64 1.62 3n6wA1 LEU 54 HD13 -0.01 0.07 -0.02 -0.04 0.93 0.92 3n6wA1 LEU 54 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 3n6wA1 VAL 55 H -0.00 0.20 0.16 -0.55 8.24 8.05 3n6wA1 VAL 55 HA -0.01 0.13 0.44 -0.75 4.13 3.93 3n6wA1 VAL 55 HB -0.00 -0.05 0.14 -0.04 2.12 2.18 3n6wA1 VAL 55 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 3n6wA1 VAL 55 HG23 0.01 0.03 0.07 -0.04 0.95 1.01 3n6wA1 GLU 56 H -0.01 0.07 -0.14 -0.55 8.60 7.97 3n6wA1 GLU 56 HA -0.01 0.13 0.38 -0.75 4.29 4.03 3n6wA1 GLU 56 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.04 3n6wA1 GLU 56 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 3n6wA1 GLU 56 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 3n6wA1 GLU 56 HG3 -0.01 0.02 0.02 -0.04 2.34 2.34 3n6wA1 ALA 57 H -0.03 0.31 -0.61 -0.55 8.40 7.52 3n6wA1 ALA 57 HA -0.04 0.14 0.75 -0.75 4.34 4.43 3n6wA1 ALA 57 HB3 -0.06 0.00 0.06 -0.04 1.41 1.38 3n6wA1 LEU 58 H -0.05 0.50 -0.27 -0.55 8.37 8.01 3n6wA1 LEU 58 HA -0.12 0.07 0.67 -0.75 4.35 4.21 3n6wA1 LEU 58 HB2 -0.08 0.03 -0.07 -0.04 1.64 1.49 3n6wA1 LEU 58 HB3 -0.05 0.11 0.17 -0.04 1.64 1.83 3n6wA1 LEU 58 HG -0.07 -0.07 -0.50 -0.04 1.64 0.96 3n6wA1 LEU 58 HD13 -0.16 0.01 -0.11 -0.04 0.93 0.63 3n6wA1 LEU 58 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 3n6wA1 ASP 59 H -0.11 0.18 0.12 -0.55 8.40 8.04 3n6wA1 ASP 59 HA -0.03 0.09 0.58 -0.75 4.63 4.51 3n6wA1 ASP 59 HB2 -0.03 0.09 0.07 -0.04 2.71 2.80 3n6wA1 ASP 59 HB3 -0.06 -0.02 0.19 -0.04 2.70 2.77 3n6wA1 VAL 60 H -0.02 0.24 0.19 -0.55 8.24 8.09 3n6wA1 VAL 60 HA -0.03 0.10 0.31 -0.75 4.13 3.76 3n6wA1 VAL 60 HB -0.02 -0.00 0.12 -0.04 2.12 2.18 3n6wA1 VAL 60 HG13 -0.01 0.04 0.04 -0.04 0.97 0.99 3n6wA1 VAL 60 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.86 3n6wA1 ASN 61 H -0.01 0.01 -0.35 -0.55 8.53 7.63 3n6wA1 ASN 61 HA -0.10 0.22 0.77 -0.75 4.76 4.89 3n6wA1 ASN 61 HB2 0.02 -0.03 0.01 -0.04 2.88 2.85 3n6wA1 ASN 61 HB3 0.01 0.03 0.14 -0.04 2.79 2.93 3n6wA1 ASN 61 HD21 -0.04 -0.00 -0.08 -0.04 7.03 6.86 3n6wA1 ASN 61 HD22 -0.10 0.09 -0.05 -0.04 7.74 7.65 3n6wA1 ILE 62 H 0.01 0.35 -0.40 -0.55 8.25 7.67 3n6wA1 ILE 62 HA 0.13 -0.02 0.33 -0.75 4.18 3.87 3n6wA1 ILE 62 HB -0.05 0.06 0.13 -0.04 1.89 1.99 3n6wA1 ILE 62 HG12 0.33 0.12 -0.08 -0.04 1.49 1.82 3n6wA1 ILE 62 HG13 0.14 -0.06 0.12 -0.04 1.21 1.37 3n6wA1 ILE 62 HG23 -0.08 -0.02 -0.24 -0.04 0.93 0.56 3n6wA1 ILE 62 HD13 -0.37 -0.04 0.02 -0.04 0.88 0.45 3n6wA1 GLY 63 H 0.25 0.13 0.21 -0.55 8.43 8.47 3n6wA1 GLY 63 HA2 0.31 0.23 0.68 -0.51 4.01 4.72 3n6wA1 GLY 63 HA3 0.11 0.12 0.28 -0.51 4.01 4.00 3n6wA1 ILE 64 H 0.14 0.65 0.27 -0.55 8.25 8.77 3n6wA1 ILE 64 HA -0.19 0.02 0.60 -0.75 4.18 3.86 3n6wA1 ILE 64 HB -0.04 -0.05 0.14 -0.04 1.89 1.90 3n6wA1 ILE 64 HG12 -0.44 -0.01 -0.07 -0.04 1.49 0.93 3n6wA1 ILE 64 HG13 0.14 0.06 0.00 -0.04 1.21 1.37 3n6wA1 ILE 64 HG23 -0.22 -0.01 -0.27 -0.04 0.93 0.38 3n6wA1 ILE 64 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.67 3n6wA1 LYS 65 H -0.07 0.35 0.37 -0.55 8.42 8.51 3n6wA1 LYS 65 HA 0.02 0.12 0.73 -0.75 4.32 4.42 3n6wA1 LYS 65 HB2 0.08 -0.06 -0.13 -0.04 1.87 1.72 3n6wA1 LYS 65 HB3 0.03 0.07 -0.28 -0.04 1.79 1.56 3n6wA1 LYS 65 HG2 0.01 -0.02 -0.31 -0.04 1.46 1.10 3n6wA1 LYS 65 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 3n6wA1 LYS 65 HD2 0.07 -0.02 -0.02 -0.04 1.69 1.67 3n6wA1 LYS 65 HD3 0.06 0.06 -0.13 -0.04 1.68 1.63 3n6wA1 LYS 65 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.89 3n6wA1 LYS 65 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 3n6wA1 GLY 66 H -0.13 0.46 0.26 -0.55 8.43 8.47 3n6wA1 GLY 66 HA2 -0.03 0.16 0.78 -0.51 4.01 4.41 3n6wA1 GLY 66 HA3 -0.03 0.01 0.27 -0.51 4.01 3.76 3n6wA1 LEU 67 H -0.01 0.26 0.16 -0.55 8.37 8.24 3n6wA1 LEU 67 HA -0.02 0.30 1.04 -0.75 4.35 4.92 3n6wA1 LEU 67 HB2 -0.06 -0.03 -0.22 -0.04 1.64 1.29 3n6wA1 LEU 67 HB3 0.02 -0.03 0.05 -0.04 1.64 1.63 3n6wA1 LEU 67 HG 0.01 0.06 -0.09 -0.04 1.64 1.58 3n6wA1 LEU 67 HD13 -0.05 -0.04 -0.24 -0.04 0.93 0.56 3n6wA1 LEU 67 HD23 0.12 0.00 -0.45 -0.04 0.89 0.53 3n6wA1 ILE 68 H 0.12 0.68 0.37 -0.55 8.25 8.87 3n6wA1 ILE 68 HA 0.08 0.17 0.85 -0.75 4.18 4.52 3n6wA1 ILE 68 HB 0.08 -0.01 0.10 -0.04 1.89 2.02 3n6wA1 ILE 68 HG12 0.02 -0.05 -0.26 -0.04 1.49 1.16 3n6wA1 ILE 68 HG13 -0.05 -0.01 -0.04 -0.04 1.21 1.08 3n6wA1 ILE 68 HG23 -0.12 -0.00 -0.03 -0.04 0.93 0.73 3n6wA1 ILE 68 HD13 -0.03 0.07 0.08 -0.04 0.88 0.96 3n6wA1 PHE 69 H -0.15 0.29 0.23 -0.55 8.34 8.15 3n6wA1 PHE 69 HA 0.25 0.12 0.70 -0.75 4.62 4.93 3n6wA1 PHE 69 HB2 0.03 0.19 0.16 -0.04 3.15 3.49 3n6wA1 PHE 69 HB3 0.03 -0.04 -0.10 -0.04 3.06 2.90 3n6wA1 PHE 69 HD2 0.02 0.11 -0.22 -0.04 7.28 7.14 3n6wA1 PHE 69 HE2 -0.01 0.13 -0.09 -0.04 7.38 7.38 3n6wA1 PHE 69 HZ -0.02 0.06 0.07 -0.04 7.32 7.38 3n6wA1 ASP 70 H 0.32 0.39 0.25 -0.55 8.40 8.81 3n6wA1 ASP 70 HA 0.03 0.24 0.48 -0.75 4.63 4.63 3n6wA1 ASP 70 HB2 0.10 -0.11 0.28 -0.04 2.71 2.93 3n6wA1 ASP 70 HB3 0.06 0.12 0.14 -0.04 2.70 2.97 3n6wA1 ARG 71 H 0.15 0.15 0.19 -0.55 8.46 8.40 3n6wA1 ARG 71 HA 0.27 0.33 0.42 -0.75 4.34 4.61 3n6wA1 ARG 71 HB2 0.13 -0.05 0.17 -0.04 1.90 2.11 3n6wA1 ARG 71 HB3 0.15 0.02 0.07 -0.04 1.80 2.00 3n6wA1 ARG 71 HG2 0.27 0.05 0.03 -0.04 1.67 1.98 3n6wA1 ARG 71 HG3 0.21 0.01 0.07 -0.04 1.67 1.92 3n6wA1 ARG 71 HD2 0.06 -0.03 0.05 -0.04 3.22 3.26 3n6wA1 ARG 71 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 3n6wA1 LYS 72 H 0.16 -0.10 -0.26 -0.55 8.42 7.67 3n6wA1 LYS 72 HA 0.17 0.28 1.00 -0.75 4.32 5.01 3n6wA1 LYS 72 HB2 0.10 -0.02 0.03 -0.04 1.87 1.93 3n6wA1 LYS 72 HB3 0.09 -0.03 0.09 -0.04 1.79 1.90 3n6wA1 LYS 73 H 0.12 0.00 0.04 -0.55 8.42 8.03 3n6wA1 LYS 73 HA -0.04 0.30 1.04 -0.75 4.32 4.87 3n6wA1 LYS 73 HB2 -0.16 -0.10 -0.04 -0.04 1.87 1.53 3n6wA1 LYS 73 HB3 -0.73 0.09 -0.05 -0.04 1.79 1.06 3n6wA1 LYS 73 HG2 -0.08 0.07 -0.07 -0.04 1.46 1.35 3n6wA1 LYS 73 HG3 0.00 -0.09 -0.27 -0.04 1.46 1.07 3n6wA1 LYS 73 HD2 -0.25 -0.00 -0.11 -0.04 1.69 1.28 3n6wA1 LYS 73 HD3 -0.16 0.01 -0.14 -0.04 1.68 1.36 3n6wA1 LYS 73 HE2 0.09 -0.04 -0.08 -0.04 2.99 2.92 3n6wA1 LYS 73 HE3 0.06 0.02 -0.07 -0.04 2.99 2.96 3n6wA1 VAL 74 H -0.16 0.60 0.33 -0.55 8.24 8.47 3n6wA1 VAL 74 HA 0.06 0.24 0.95 -0.75 4.13 4.62 3n6wA1 VAL 74 HB 0.04 -0.03 0.06 -0.04 2.12 2.15 3n6wA1 VAL 74 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 3n6wA1 VAL 74 HG23 -0.01 -0.00 -0.18 -0.04 0.95 0.72 3n6wA1 TYR 75 H 0.23 0.85 0.30 -0.55 8.29 9.12 3n6wA1 TYR 75 HA -0.22 0.21 1.06 -0.75 4.56 4.86 3n6wA1 TYR 75 HB2 0.04 -0.08 0.12 -0.04 3.06 3.11 3n6wA1 TYR 75 HB3 0.09 0.03 -0.03 -0.04 2.98 3.03 3n6wA1 TYR 75 HD2 0.11 0.09 -0.26 -0.04 7.15 7.05 3n6wA1 TYR 75 HE2 0.04 -0.03 -0.18 -0.04 6.85 6.64 3n6wA1 ILE 76 H -0.37 0.84 0.38 -0.55 8.25 8.55 3n6wA1 ILE 76 HA -0.21 0.32 1.13 -0.75 4.18 4.66 3n6wA1 ILE 76 HB -0.25 0.01 0.06 -0.04 1.89 1.67 3n6wA1 ILE 76 HG12 -0.24 0.03 -0.07 -0.04 1.49 1.17 3n6wA1 ILE 76 HG13 -0.08 -0.10 -0.35 -0.04 1.21 0.63 3n6wA1 ILE 76 HG23 -1.41 -0.01 -0.26 -0.04 0.93 -0.79 3n6wA1 ILE 76 HD13 -0.07 -0.00 -0.17 -0.04 0.88 0.60 3n6wA1 THR 77 H -0.24 0.69 0.41 -0.55 8.28 8.59 3n6wA1 THR 77 HA -0.06 0.28 1.01 -0.75 4.39 4.87 3n6wA1 THR 77 HB -0.03 -0.12 0.12 -0.04 4.32 4.25 3n6wA1 THR 77 HG23 0.08 0.07 -0.03 -0.04 1.22 1.30 3n6wA1 TRP 78 H 0.19 0.75 0.21 -0.55 7.97 8.57 3n6wA1 TRP 78 HA 0.08 0.14 0.85 -0.75 4.62 4.93 3n6wA1 TRP 78 HB2 0.14 -0.10 0.07 -0.04 3.23 3.30 3n6wA1 TRP 78 HB3 0.08 0.02 0.14 -0.04 3.23 3.43 3n6wA1 TRP 78 HD1 0.22 -0.06 -0.48 -0.04 7.22 6.87 3n6wA1 TRP 78 HE1 0.13 0.01 -0.24 -0.04 10.20 10.06 3n6wA1 TRP 78 HE3 0.08 0.17 -0.05 -0.04 7.59 7.74 3n6wA1 TRP 78 HZ2 0.19 0.02 -0.39 -0.04 7.44 7.22 3n6wA1 TRP 78 HZ3 0.09 -0.02 -0.41 -0.04 7.13 6.75 3n6wA1 TRP 78 HH2 0.09 0.01 -0.08 -0.04 7.19 7.17 3n6wA1 PRO 79 HA 0.13 0.12 0.45 -0.51 4.44 4.62 3n6wA1 PRO 79 HB2 0.13 0.00 0.05 -0.04 2.28 2.43 3n6wA1 PRO 79 HB3 0.11 0.06 0.12 -0.04 2.02 2.26 3n6wA1 PRO 79 HG2 0.19 -0.03 0.15 -0.04 2.03 2.30 3n6wA1 PRO 79 HG3 0.17 0.10 0.08 -0.04 2.03 2.33 3n6wA1 PRO 79 HD2 0.41 0.04 0.27 -0.04 3.68 4.35 3n6wA1 PRO 79 HD3 0.47 0.31 0.38 -0.04 3.65 4.77 3n6wA1 ASP 80 H 0.21 0.07 -0.24 -0.55 8.40 7.90 3n6wA1 ASP 80 HA 0.10 0.24 0.78 -0.75 4.63 4.99 3n6wA1 ASP 80 HB2 0.08 0.05 0.18 -0.04 2.71 2.97 3n6wA1 ASP 80 HB3 0.08 0.02 0.06 -0.04 2.70 2.81 3n6wA1 GLU 81 H 0.18 0.49 -0.46 -0.55 8.60 8.26 3n6wA1 GLU 81 HA 0.13 0.09 0.29 -0.75 4.29 4.04 3n6wA1 GLU 81 HB2 0.09 0.20 0.20 -0.04 2.09 2.54 3n6wA1 GLU 81 HB3 0.07 -0.06 0.15 -0.04 1.99 2.11 3n6wA1 GLU 81 HG2 0.07 0.01 -0.39 -0.04 2.34 1.99 3n6wA1 GLU 81 HG3 0.05 -0.03 -0.07 -0.04 2.34 2.25 3n6wA1 HIS 82 H 0.33 -0.05 -0.43 -0.55 8.41 7.72 3n6wA1 HIS 82 HA 0.18 0.09 0.52 -0.75 4.63 4.67 3n6wA1 HIS 82 HB2 0.14 0.02 0.04 -0.04 3.26 3.42 3n6wA1 HIS 82 HB3 0.39 -0.06 -0.05 -0.04 3.20 3.44 3n6wA1 HIS 82 HD2 0.23 0.00 -0.19 -0.04 6.97 6.97 3n6wA1 HIS 82 HE1 0.04 -0.05 0.00 -0.04 7.75 7.70 3n6wA1 TYR 83 H -0.36 0.17 0.22 -0.55 8.29 7.77 3n6wA1 TYR 83 HA 0.01 0.33 1.09 -0.75 4.56 5.23 3n6wA1 TYR 83 HB2 -0.04 0.09 -0.10 -0.04 3.06 2.98 3n6wA1 TYR 83 HB3 -0.11 -0.06 0.11 -0.04 2.98 2.88 3n6wA1 TYR 83 HD2 -0.05 -0.03 -0.17 -0.04 7.15 6.86 3n6wA1 TYR 83 HE2 0.02 -0.03 -0.17 -0.04 6.85 6.63 3n6wA1 SER 84 H -0.57 0.76 0.35 -0.55 8.46 8.45 3n6wA1 SER 84 HA -0.29 0.09 1.01 -0.75 4.49 4.56 3n6wA1 SER 84 HB2 0.16 -0.04 -0.01 -0.04 3.95 4.02 3n6wA1 SER 84 HB3 -0.41 0.08 -0.02 -0.04 3.93 3.54 3n6wA1 GLU 85 H -0.49 0.17 0.20 -0.55 8.60 7.94 3n6wA1 GLU 85 HA -0.44 0.33 1.16 -0.75 4.29 4.58 3n6wA1 GLU 85 HB2 -0.26 -0.03 0.11 -0.04 2.09 1.87 3n6wA1 GLU 85 HB3 -0.31 0.01 -0.03 -0.04 1.99 1.62 3n6wA1 GLU 85 HG2 -0.06 0.03 -0.02 -0.04 2.34 2.26 3n6wA1 GLU 85 HG3 -0.03 -0.05 -0.14 -0.04 2.34 2.08 3n6wA1 PHE 86 H -0.19 0.60 0.34 -0.55 8.34 8.54 3n6wA1 PHE 86 HA -0.37 0.18 0.96 -0.75 4.62 4.63 3n6wA1 PHE 86 HB2 -0.12 -0.06 0.03 -0.04 3.15 2.96 3n6wA1 PHE 86 HB3 -0.06 0.06 -0.05 -0.04 3.06 2.97 3n6wA1 PHE 86 HD2 -0.47 0.00 -0.13 -0.04 7.28 6.64 3n6wA1 PHE 86 HE2 -0.17 0.11 -0.22 -0.04 7.38 7.06 3n6wA1 PHE 86 HZ 0.08 0.27 -0.23 -0.04 7.32 7.41 3n6wA1 GLN 87 H -0.09 0.18 0.17 -0.55 8.47 8.18 3n6wA1 GLN 87 HA 0.03 0.22 0.78 -0.75 4.36 4.64 3n6wA1 GLN 87 HB2 0.16 -0.10 0.13 -0.04 2.15 2.30 3n6wA1 GLN 87 HB3 0.10 -0.01 0.14 -0.04 2.02 2.21 3n6wA1 GLN 87 HG2 -0.12 -0.00 0.04 -0.04 2.40 2.27 3n6wA1 GLN 87 HG3 -0.02 0.06 0.05 -0.04 2.39 2.44 3n6wA1 GLN 87 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 3n6wA1 GLN 87 HE22 0.04 0.00 0.17 -0.04 7.69 7.87 3n6wA1 ALA 88 H 0.14 0.75 0.37 -0.55 8.40 9.11 3n6wA1 ALA 88 HA 0.34 0.03 0.29 -0.75 4.34 4.25 3n6wA1 ALA 88 HB3 0.33 0.01 0.12 -0.04 1.41 1.83 3n6wA1 ASP 89 H 0.16 0.10 -0.04 -0.55 8.40 8.08 3n6wA1 ASP 89 HA 0.04 0.11 0.41 -0.75 4.63 4.43 3n6wA1 ASP 89 HB2 0.11 -0.06 0.09 -0.04 2.71 2.82 3n6wA1 ASP 89 HB3 0.07 0.07 -0.05 -0.04 2.70 2.75 3n6wA1 TRP 90 H 0.34 0.02 -0.28 -0.55 7.97 7.51 3n6wA1 TRP 90 HA 0.05 0.11 0.40 -0.75 4.62 4.42 3n6wA1 TRP 90 HB2 0.04 -0.05 0.09 -0.04 3.23 3.27 3n6wA1 TRP 90 HB3 0.08 0.07 0.12 -0.04 3.23 3.46 3n6wA1 TRP 90 HD1 0.01 -0.01 0.00 -0.04 7.22 7.18 3n6wA1 TRP 90 HE1 -0.05 0.04 -0.03 -0.04 10.20 10.11 3n6wA1 TRP 90 HE3 0.13 -0.01 -0.29 -0.04 7.59 7.38 3n6wA1 TRP 90 HZ2 -0.12 0.04 -0.05 -0.04 7.44 7.27 3n6wA1 TRP 90 HZ3 -0.08 -0.04 -0.14 -0.04 7.13 6.83 3n6wA1 TRP 90 HH2 -0.55 0.04 -0.07 -0.04 7.19 6.57 3n6wA1 LEU 91 H 0.46 0.45 -0.19 -0.55 8.37 8.53 3n6wA1 LEU 91 HA 0.21 0.06 0.31 -0.75 4.35 4.18 3n6wA1 LEU 91 HB2 0.37 0.11 0.03 -0.04 1.64 2.11 3n6wA1 LEU 91 HB3 -0.01 -0.05 -0.16 -0.04 1.64 1.38 3n6wA1 LEU 91 HG 0.44 0.03 -0.10 -0.04 1.64 1.96 3n6wA1 LEU 91 HD13 0.03 -0.02 -0.26 -0.04 0.93 0.63 3n6wA1 LEU 91 HD23 -0.27 -0.00 -0.14 -0.04 0.89 0.44 3n6wA1 LYS 92 H 0.21 0.56 -0.17 -0.55 8.42 8.45 3n6wA1 LYS 92 HA 0.09 -0.04 0.27 -0.75 4.32 3.89 3n6wA1 LYS 92 HB2 -0.61 0.07 0.07 -0.04 1.87 1.36 3n6wA1 LYS 92 HB3 -0.18 0.07 0.11 -0.04 1.79 1.76 3n6wA1 LYS 92 HG2 -0.48 -0.06 -0.14 -0.04 1.46 0.75 3n6wA1 LYS 92 HG3 -0.33 -0.00 -0.23 -0.04 1.46 0.86 3n6wA1 LYS 92 HD2 -0.81 -0.08 0.01 -0.04 1.69 0.77 3n6wA1 LYS 92 HD3 -2.33 0.10 0.00 -0.04 1.68 -0.59 3n6wA1 LYS 92 HE2 -0.54 -0.07 -0.11 -0.04 2.99 2.22 3n6wA1 LYS 92 HE3 -0.42 -0.05 -0.04 -0.04 2.99 2.43 3n6wA1 LYS 93 H -0.05 0.45 -0.26 -0.55 8.42 8.01 3n6wA1 LYS 93 HA -0.12 0.01 0.43 -0.75 4.32 3.88 3n6wA1 LYS 93 HB2 -0.09 -0.01 0.10 -0.04 1.87 1.83 3n6wA1 LYS 93 HB3 -0.17 0.11 0.09 -0.04 1.79 1.78 3n6wA1 LYS 93 HG2 -0.15 0.02 -0.15 -0.04 1.46 1.14 3n6wA1 LYS 93 HG3 -0.11 -0.04 0.04 -0.04 1.46 1.31 3n6wA1 LYS 93 HD2 -0.14 0.00 -0.03 -0.04 1.69 1.48 3n6wA1 LYS 93 HD3 -0.11 0.01 -0.04 -0.04 1.68 1.50 3n6wA1 LYS 93 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3n6wA1 LYS 93 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 3n6wA1 ARG 94 H -0.13 0.30 -0.40 -0.55 8.46 7.68 3n6wA1 ARG 94 HA -0.28 0.13 0.53 -0.75 4.34 3.96 3n6wA1 ARG 94 HB2 -0.23 0.07 0.06 -0.04 1.90 1.76 3n6wA1 ARG 94 HB3 -0.24 -0.08 0.09 -0.04 1.80 1.53 3n6wA1 ARG 94 HG2 -0.27 -0.01 -0.04 -0.04 1.67 1.30 3n6wA1 ARG 94 HG3 -0.44 -0.04 -0.12 -0.04 1.67 1.03 3n6wA1 ARG 94 HD2 -2.11 0.04 -0.08 -0.04 3.22 1.03 3n6wA1 ARG 94 HD3 -0.64 -0.04 -0.06 -0.04 3.22 2.45 3n6wA1 CYS 95 H -0.04 0.28 -0.58 -0.55 8.50 7.61 3n6wA1 CYS 95 HA -0.08 -0.04 0.42 -0.75 4.58 4.12 3n6wA1 CYS 95 HB2 0.13 0.07 0.11 -0.04 2.97 3.24 3n6wA1 CYS 95 HB3 -0.06 0.10 0.09 -0.04 2.97 3.07 3n6wA1 PHE 96 H -0.11 0.10 0.23 -0.55 8.34 8.01 3n6wA1 PHE 96 HA -0.20 0.22 0.41 -0.75 4.62 4.30 3n6wA1 PHE 96 HB2 -0.31 0.02 0.21 -0.04 3.15 3.03 3n6wA1 PHE 96 HB3 -0.21 -0.05 0.18 -0.04 3.06 2.94 3n6wA1 PHE 96 HD2 -0.41 -0.00 0.12 -0.04 7.28 6.95 3n6wA1 PHE 96 HE2 -0.91 -0.04 0.02 -0.04 7.38 6.41 3n6wA1 PHE 96 HZ -2.30 -0.03 0.00 -0.04 7.32 4.95 3n6wA1 SER 97 H -0.06 0.03 -0.29 -0.55 8.46 7.59 3n6wA1 SER 97 HA -0.02 0.10 0.51 -0.75 4.49 4.32 3n6wA1 SER 97 HB2 -0.03 -0.01 0.16 -0.04 3.95 4.03 3n6wA1 SER 97 HB3 -0.02 0.09 0.15 -0.04 3.93 4.10 3n6wA1 LYS 98 H -0.03 0.15 0.21 -0.55 8.42 8.19 3n6wA1 LYS 98 HA -0.03 0.15 0.41 -0.75 4.32 4.10 3n6wA1 LYS 98 HB2 -0.02 0.06 0.16 -0.04 1.87 2.02 3n6wA1 LYS 98 HB3 -0.03 -0.05 0.16 -0.04 1.79 1.83 3n6wA1 LYS 98 HG2 -0.03 0.00 -0.15 -0.04 1.46 1.24 3n6wA1 LYS 98 HG3 -0.02 0.04 0.06 -0.04 1.46 1.49 3n6wA1 LYS 98 HD2 -0.02 0.02 0.03 -0.04 1.69 1.67 3n6wA1 LYS 98 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 3n6wA1 LYS 98 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3n6wA1 LYS 98 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 3n6wA1 GLN 99 H -0.04 0.03 -0.16 -0.55 8.47 7.76 3n6wA1 GLN 99 HA -0.04 0.12 0.40 -0.75 4.36 4.08 3n6wA1 GLN 99 HB2 -0.03 0.00 0.08 -0.04 2.15 2.16 3n6wA1 GLN 99 HB3 -0.04 -0.04 0.05 -0.04 2.02 1.94 3n6wA1 GLN 99 HG2 -0.05 0.04 -0.22 -0.04 2.40 2.13 3n6wA1 GLN 99 HG3 -0.04 0.02 0.01 -0.04 2.39 2.35 3n6wA1 GLN 99 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.88 3n6wA1 GLN 99 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.58 3n6wA1 ALA 100 H -0.06 0.02 -0.19 -0.55 8.40 7.62 3n6wA1 ALA 100 HA -0.08 0.05 0.51 -0.75 4.34 4.06 3n6wA1 ALA 100 HB3 -0.10 0.06 0.05 -0.04 1.41 1.39 3n6wA1 ARG 101 H -0.09 0.53 -0.17 -0.55 8.46 8.18 3n6wA1 ARG 101 HA -0.13 0.11 0.39 -0.75 4.34 3.96 3n6wA1 ARG 101 HB2 -0.06 0.00 0.07 -0.04 1.90 1.87 3n6wA1 ARG 101 HB3 -0.07 -0.06 -0.05 -0.04 1.80 1.58 3n6wA1 ARG 101 HG2 -0.23 0.01 -0.03 -0.04 1.67 1.38 3n6wA1 ARG 101 HG3 -0.16 0.14 -0.03 -0.04 1.67 1.58 3n6wA1 ARG 101 HD2 -0.04 -0.06 -0.03 -0.04 3.22 3.04 3n6wA1 ARG 101 HD3 -0.04 -0.04 -0.00 -0.04 3.22 3.10 3n6wA1 ALA 102 H -0.05 0.51 -0.15 -0.55 8.40 8.16 3n6wA1 ALA 102 HA -0.03 0.01 0.44 -0.75 4.34 4.02 3n6wA1 ALA 102 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 3n6wA1 LYS 103 H -0.06 0.43 -0.26 -0.55 8.42 7.97 3n6wA1 LYS 103 HA -0.06 -0.00 0.47 -0.75 4.32 3.97 3n6wA1 LYS 103 HB2 -0.06 0.04 0.16 -0.04 1.87 1.97 3n6wA1 LYS 103 HB3 -0.08 0.19 0.23 -0.04 1.79 2.09 3n6wA1 LYS 103 HG2 -0.08 0.01 -0.17 -0.04 1.46 1.18 3n6wA1 LYS 103 HG3 -0.07 -0.05 0.03 -0.04 1.46 1.33 3n6wA1 LYS 103 HD2 -0.07 -0.03 -0.00 -0.04 1.69 1.54 3n6wA1 LYS 103 HD3 -0.09 0.04 0.00 -0.04 1.68 1.59 3n6wA1 LYS 103 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.86 3n6wA1 LYS 103 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.81 3n6wA1 LEU 104 H -0.08 0.60 -0.06 -0.55 8.37 8.29 3n6wA1 LEU 104 HA -0.10 -0.00 0.44 -0.75 4.35 3.94 3n6wA1 LEU 104 HB2 -0.11 0.15 0.17 -0.04 1.64 1.81 3n6wA1 LEU 104 HB3 -0.09 0.10 0.14 -0.04 1.64 1.75 3n6wA1 LEU 104 HG -0.08 -0.04 -0.11 -0.04 1.64 1.37 3n6wA1 LEU 104 HD13 -0.10 -0.03 0.03 -0.04 0.93 0.79 3n6wA1 LEU 104 HD23 -0.14 0.04 -0.06 -0.04 0.89 0.68 3n6wA1 GLN 105 H -0.03 0.47 -0.23 -0.55 8.47 8.14 3n6wA1 GLN 105 HA 0.11 0.03 0.49 -0.75 4.36 4.24 3n6wA1 GLN 105 HB2 0.02 0.09 0.15 -0.04 2.15 2.36 3n6wA1 GLN 105 HB3 0.12 -0.05 0.01 -0.04 2.02 2.05 3n6wA1 GLN 105 HG2 0.02 0.23 0.05 -0.04 2.40 2.65 3n6wA1 GLN 105 HG3 0.03 -0.07 -0.03 -0.04 2.39 2.28 3n6wA1 GLN 105 HE21 0.20 -0.02 -0.04 -0.04 6.97 7.07 3n6wA1 GLN 105 HE22 0.05 0.05 -0.06 -0.04 7.69 7.69 3n6wA1 ARG 106 H -0.04 0.49 -0.20 -0.55 8.46 8.16 3n6wA1 ARG 106 HA -0.03 -0.00 0.46 -0.75 4.34 4.00 3n6wA1 ARG 106 HB2 -0.09 0.20 0.22 -0.04 1.90 2.20 3n6wA1 ARG 106 HB3 -0.10 -0.07 0.02 -0.04 1.80 1.62 3n6wA1 ARG 106 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.58 3n6wA1 ARG 106 HG3 -0.04 0.23 0.10 -0.04 1.67 1.93 3n6wA1 ARG 106 HD2 -0.05 -0.00 0.01 -0.04 3.22 3.13 3n6wA1 ARG 106 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 3n6wA1 GLU 107 H -0.15 0.41 -0.18 -0.55 8.60 8.14 3n6wA1 GLU 107 HA -0.43 0.02 0.42 -0.75 4.29 3.54 3n6wA1 GLU 107 HB2 -0.15 0.13 0.15 -0.04 2.09 2.18 3n6wA1 GLU 107 HB3 -0.17 -0.04 0.02 -0.04 1.99 1.77 3n6wA1 GLU 107 HG2 -0.15 -0.05 0.02 -0.04 2.34 2.12 3n6wA1 GLU 107 HG3 -0.14 0.09 0.06 -0.04 2.34 2.31 3n6wA1 LEU 108 H -0.19 0.33 -0.25 -0.55 8.37 7.71 3n6wA1 LEU 108 HA -0.24 0.09 0.67 -0.75 4.35 4.11 3n6wA1 LEU 108 HB2 -0.46 0.03 0.15 -0.04 1.64 1.33 3n6wA1 LEU 108 HB3 -1.01 -0.06 0.02 -0.04 1.64 0.54 3n6wA1 LEU 108 HG -0.16 0.18 0.04 -0.04 1.64 1.66 3n6wA1 LEU 108 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.74 3n6wA1 LEU 108 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.67 3n6wA1 PHE 109 H -0.05 0.44 -0.05 -0.55 8.34 8.13 3n6wA1 PHE 109 HA 0.19 0.18 0.74 -0.75 4.62 4.97 3n6wA1 PHE 109 HB2 0.01 0.07 0.03 -0.04 3.15 3.22 3n6wA1 PHE 109 HB3 0.03 -0.04 0.04 -0.04 3.06 3.06 3n6wA1 PHE 109 HD2 0.03 0.05 0.00 -0.04 7.28 7.32 3n6wA1 PHE 109 HE2 0.04 -0.03 -0.04 -0.04 7.38 7.31 3n6wA1 PHE 109 HZ 0.04 -0.03 -0.04 -0.04 7.32 7.26 3n6wA1 PHE 110 H -0.14 0.43 0.01 -0.55 8.34 8.08 3n6wA1 PHE 110 HA 0.02 0.04 0.38 -0.75 4.62 4.31 3n6wA1 PHE 110 HB2 0.01 0.10 -0.21 -0.04 3.15 3.00 3n6wA1 PHE 110 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 3n6wA1 PHE 110 HD2 0.02 -0.03 -0.24 -0.04 7.28 6.98 3n6wA1 PHE 110 HE2 0.10 -0.01 -0.06 -0.04 7.38 7.38 3n6wA1 PHE 110 HZ 0.09 -0.03 -0.05 -0.04 7.32 7.29 3n6wA1 PRO 111 HA 0.05 0.20 0.32 -0.51 4.44 4.50 3n6wA1 PRO 111 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 3n6wA1 PRO 111 HB3 0.03 0.00 -0.01 -0.04 2.02 2.00 3n6wA1 PRO 111 HG2 -0.00 -0.01 -0.02 -0.04 2.03 1.96 3n6wA1 PRO 111 HG3 0.01 -0.01 -0.01 -0.04 2.03 1.98 3n6wA1 PRO 111 HD2 -0.03 0.09 0.22 -0.04 3.68 3.93 3n6wA1 PRO 111 HD3 0.04 0.08 0.07 -0.04 3.65 3.80 3n6wA1 GLU 112 H 0.05 0.01 -0.37 -0.55 8.60 7.75 3n6wA1 GLU 112 HA -0.00 -0.05 0.28 -0.75 4.29 3.76 3n6wA1 GLU 112 HB2 0.02 -0.05 0.04 -0.04 2.09 2.06 3n6wA1 GLU 112 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 3n6wA1 GLU 112 HG2 0.01 0.05 -0.30 -0.04 2.34 2.06 3n6wA1 GLU 112 HG3 -0.01 -0.04 -0.00 -0.04 2.34 2.25 3n6wA1 CYS 113 H -0.04 0.10 0.20 -0.55 8.50 8.22 3n6wA1 CYS 113 HA 0.06 0.36 1.04 -0.75 4.58 5.29 3n6wA1 CYS 113 HB2 0.06 0.21 -0.09 -0.04 2.97 3.10 3n6wA1 CYS 113 HB3 -0.11 -0.15 0.12 -0.04 2.97 2.79 3n6wA1 GLN 114 H 0.09 0.74 0.22 -0.55 8.47 8.98 3n6wA1 GLN 114 HA -0.03 0.08 1.03 -0.75 4.36 4.67 3n6wA1 GLN 114 HB2 0.04 -0.05 0.00 -0.04 2.15 2.10 3n6wA1 GLN 114 HB3 0.10 0.02 0.06 -0.04 2.02 2.16 3n6wA1 GLN 114 HG2 0.20 0.02 -0.20 -0.04 2.40 2.37 3n6wA1 GLN 114 HG3 0.10 0.03 -0.02 -0.04 2.39 2.46 3n6wA1 GLN 114 HE21 0.03 -0.05 -0.00 -0.04 6.97 6.91 3n6wA1 GLN 114 HE22 0.05 0.01 0.01 -0.04 7.69 7.71 3n6wA1 TYR 115 H -0.04 0.10 0.09 -0.55 8.29 7.89 3n6wA1 TYR 115 HA -0.07 0.09 0.60 -0.75 4.56 4.42 3n6wA1 TYR 115 HB2 0.01 -0.01 0.08 -0.04 3.06 3.10 3n6wA1 TYR 115 HB3 -0.07 -0.01 0.05 -0.04 2.98 2.91 3n6wA1 TYR 115 HD2 0.01 0.03 -0.08 -0.04 7.15 7.07 3n6wA1 TYR 115 HE2 0.10 0.02 -0.06 -0.04 6.85 6.87 3n6wA1 TRP 116 H -0.40 0.18 0.28 -0.55 7.97 7.48 3n6wA1 TRP 116 HA 0.04 0.09 0.64 -0.75 4.62 4.64 3n6wA1 TRP 116 HB2 -0.04 -0.03 0.06 -0.04 3.23 3.18 3n6wA1 TRP 116 HB3 -0.01 0.11 -0.14 -0.04 3.23 3.16 3n6wA1 TRP 116 HD1 0.02 0.26 0.01 -0.04 7.22 7.47 3n6wA1 TRP 116 HE1 -0.01 0.65 0.22 -0.04 10.20 11.01 3n6wA1 TRP 116 HE3 -0.02 0.24 -0.29 -0.04 7.59 7.48 3n6wA1 TRP 116 HZ2 -0.04 0.02 -0.11 -0.04 7.44 7.27 3n6wA1 TRP 116 HZ3 0.08 0.15 -0.14 -0.04 7.13 7.18 3n6wA1 TRP 116 HH2 0.02 -0.04 -0.39 -0.04 7.19 6.74 3n6wA1 GLY 117 H 0.34 0.04 0.04 -0.55 8.43 8.32 3n6wA1 GLY 117 HA2 0.17 0.28 0.80 -0.51 4.01 4.75 3n6wA1 GLY 117 HA3 0.13 0.13 0.48 -0.51 4.01 4.25 3n6wA1 SER 118 H 0.16 0.46 0.05 -0.55 8.46 8.58 3n6wA1 SER 118 HA 0.33 0.23 0.31 -0.75 4.49 4.60 3n6wA1 SER 118 HB2 0.14 -0.09 0.13 -0.04 3.95 4.08 3n6wA1 SER 118 HB3 0.14 0.34 0.15 -0.04 3.93 4.52 3n6wA1 GLU 119 H 0.16 -0.00 -0.31 -0.55 8.60 7.91 3n6wA1 GLU 119 HA 0.12 0.16 0.49 -0.75 4.29 4.30 3n6wA1 GLU 119 HB2 0.07 0.01 0.12 -0.04 2.09 2.25 3n6wA1 GLU 119 HB3 0.09 -0.03 0.06 -0.04 1.99 2.06 3n6wA1 GLU 119 HG2 0.08 0.03 -0.13 -0.04 2.34 2.27 3n6wA1 GLU 119 HG3 0.08 -0.00 -0.01 -0.04 2.34 2.37 3n6wA1 LEU 120 H 0.12 0.33 -0.62 -0.55 8.37 7.65 3n6wA1 LEU 120 HA -0.14 -0.04 0.29 -0.75 4.35 3.71 3n6wA1 LEU 120 HB2 -0.37 0.01 0.02 -0.04 1.64 1.26 3n6wA1 LEU 120 HB3 -0.89 0.04 0.03 -0.04 1.64 0.78 3n6wA1 LEU 120 HG -1.00 -0.09 -0.67 -0.04 1.64 -0.16 3n6wA1 LEU 120 HD13 -0.87 -0.00 -0.10 -0.04 0.93 -0.08 3n6wA1 LEU 120 HD23 -2.06 -0.01 -0.15 -0.04 0.89 -1.37 3n6wA1 GLN 121 H -0.16 0.15 0.15 -0.55 8.47 8.06 3n6wA1 GLN 121 HA -0.09 0.13 0.83 -0.75 4.36 4.48 3n6wA1 GLN 121 HB2 -0.08 -0.03 0.17 -0.04 2.15 2.17 3n6wA1 GLN 121 HB3 -0.05 -0.01 0.01 -0.04 2.02 1.92 3n6wA1 GLN 121 HG2 -0.02 0.07 0.04 -0.04 2.40 2.45 3n6wA1 GLN 121 HG3 -0.01 -0.05 0.03 -0.04 2.39 2.31 3n6wA1 GLN 121 HE21 0.05 -0.04 -0.10 -0.04 6.97 6.84 3n6wA1 GLN 121 HE22 0.02 0.26 -0.25 -0.04 7.69 7.68 3n6wA1 LEU 122 H -0.20 0.17 -0.05 -0.55 8.37 7.75 3n6wA1 LEU 122 HA -0.47 0.11 0.24 -0.75 4.35 3.47 3n6wA1 LEU 122 HB2 -0.28 0.04 0.00 -0.04 1.64 1.36 3n6wA1 LEU 122 HB3 -0.07 -0.06 0.09 -0.04 1.64 1.55 3n6wA1 LEU 122 HG -0.17 0.05 -0.23 -0.04 1.64 1.24 3n6wA1 LEU 122 HD13 -0.44 0.02 -0.17 -0.04 0.93 0.29 3n6wA1 LEU 122 HD23 -0.24 -0.02 -0.10 -0.04 0.89 0.49 3n6wA1 PRO 123 HA -0.05 0.00 0.40 -0.51 4.44 4.28 3n6wA1 PRO 123 HB2 -0.03 -0.05 0.16 -0.04 2.28 2.31 3n6wA1 PRO 123 HB3 -0.03 -0.00 0.12 -0.04 2.02 2.07 3n6wA1 PRO 123 HG2 -0.12 0.12 0.16 -0.04 2.03 2.15 3n6wA1 PRO 123 HG3 -0.12 0.05 0.16 -0.04 2.03 2.07 3n6wA1 PRO 123 HD2 -0.27 0.06 0.11 -0.04 3.68 3.54 3n6wA1 PRO 123 HD3 -0.35 0.21 0.23 -0.04 3.65 3.69 3n6wA1 THR 124 H 0.01 0.20 0.24 -0.55 8.28 8.17 3n6wA1 THR 124 HA 0.03 0.33 1.03 -0.75 4.39 5.03 3n6wA1 THR 124 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 3n6wA1 THR 124 HG23 0.02 -0.03 -0.12 -0.04 1.22 1.05 3n6wA1 LEU 125 H 0.05 0.62 0.40 -0.55 8.37 8.90 3n6wA1 LEU 125 HA 0.06 0.12 0.75 -0.75 4.35 4.53 3n6wA1 LEU 125 HB2 0.05 0.02 -0.05 -0.04 1.64 1.62 3n6wA1 LEU 125 HB3 0.09 -0.06 0.09 -0.04 1.64 1.72 3n6wA1 LEU 125 HG 0.12 -0.05 -0.50 -0.04 1.64 1.16 3n6wA1 LEU 125 HD13 0.23 0.02 -0.15 -0.04 0.93 0.99 3n6wA1 LEU 125 HD23 0.12 0.04 0.03 -0.04 0.89 1.04 3n6wA1 ASP 126 H 0.01 0.14 0.16 -0.55 8.40 8.16 3n6wA1 ASP 126 HA 0.01 0.20 0.76 -0.75 4.63 4.86 3n6wA1 ASP 126 HB2 -0.01 0.08 0.11 -0.04 2.71 2.85 3n6wA1 ASP 126 HB3 -0.05 -0.05 0.16 -0.04 2.70 2.72 3n6wA1 PHE 127 H 0.11 0.78 0.30 -0.55 8.34 8.97 3n6wA1 PHE 127 HA -0.25 0.07 0.31 -0.75 4.62 4.01 3n6wA1 PHE 127 HB2 -0.13 0.06 -0.18 -0.04 3.15 2.86 3n6wA1 PHE 127 HB3 -0.11 0.03 -0.13 -0.04 3.06 2.80 3n6wA1 PHE 127 HD2 -0.18 0.03 -0.09 -0.04 7.28 7.00 3n6wA1 PHE 127 HE2 -0.17 0.00 -0.07 -0.04 7.38 7.10 3n6wA1 PHE 127 HZ -0.17 0.06 -0.01 -0.04 7.32 7.16 3n6wA1 GLU 128 H 0.05 0.18 -0.03 -0.55 8.60 8.25 3n6wA1 GLU 128 HA -0.29 0.10 0.42 -0.75 4.29 3.77 3n6wA1 GLU 128 HB2 -0.03 -0.02 0.09 -0.04 2.09 2.09 3n6wA1 GLU 128 HB3 -0.09 0.04 -0.02 -0.04 1.99 1.88 3n6wA1 GLU 128 HG2 0.11 0.02 0.04 -0.04 2.34 2.47 3n6wA1 GLU 128 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 3n6wA1 ASP 129 H -0.11 0.05 -0.31 -0.55 8.40 7.49 3n6wA1 ASP 129 HA -0.02 0.05 0.42 -0.75 4.63 4.33 3n6wA1 ASP 129 HB2 -0.16 0.12 0.11 -0.04 2.71 2.74 3n6wA1 ASP 129 HB3 -0.56 0.00 -0.03 -0.04 2.70 2.07 3n6wA1 VAL 130 H -0.21 0.45 -0.23 -0.55 8.24 7.70 3n6wA1 VAL 130 HA -0.03 -0.05 0.27 -0.75 4.13 3.57 3n6wA1 VAL 130 HB -0.50 0.13 0.08 -0.04 2.12 1.80 3n6wA1 VAL 130 HG13 -0.71 -0.01 -0.18 -0.04 0.97 0.03 3n6wA1 VAL 130 HG23 -0.18 0.03 -0.17 -0.04 0.95 0.59 3n6wA1 LEU 131 H -0.46 0.42 -0.12 -0.55 8.37 7.66 3n6wA1 LEU 131 HA -0.35 0.06 0.42 -0.75 4.35 3.71 3n6wA1 LEU 131 HB2 -0.49 -0.01 0.16 -0.04 1.64 1.26 3n6wA1 LEU 131 HB3 -0.33 -0.00 -0.07 -0.04 1.64 1.20 3n6wA1 LEU 131 HG -0.32 0.02 -0.01 -0.04 1.64 1.29 3n6wA1 LEU 131 HD13 -0.68 0.01 -0.07 -0.04 0.93 0.14 3n6wA1 LEU 131 HD23 -0.47 -0.04 -0.10 -0.04 0.89 0.24 3n6wA1 ARG 132 H -0.41 0.26 -0.39 -0.55 8.46 7.37 3n6wA1 ARG 132 HA -0.36 0.15 0.52 -0.75 4.34 3.89 3n6wA1 ARG 132 HB2 -1.24 0.04 0.10 -0.04 1.90 0.75 3n6wA1 ARG 132 HB3 -1.35 -0.07 -0.03 -0.04 1.80 0.31 3n6wA1 ARG 132 HG2 -0.32 -0.01 -0.04 -0.04 1.67 1.26 3n6wA1 ARG 132 HG3 -0.35 -0.01 -0.11 -0.04 1.67 1.16 3n6wA1 ARG 132 HD2 -0.27 -0.04 -0.14 -0.04 3.22 2.73 3n6wA1 ARG 132 HD3 -0.23 -0.03 -0.05 -0.04 3.22 2.88 3n6wA1 TYR 133 H -0.19 0.54 0.08 -0.55 8.29 8.17 3n6wA1 TYR 133 HA 0.03 0.19 0.98 -0.75 4.56 5.01 3n6wA1 TYR 133 HB2 0.30 -0.10 0.12 -0.04 3.06 3.33 3n6wA1 TYR 133 HB3 0.13 -0.03 0.06 -0.04 2.98 3.10 3n6wA1 TYR 133 HD2 -0.08 0.03 0.01 -0.04 7.15 7.07 3n6wA1 TYR 133 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.68 3n6wA1 ASP 134 H 0.13 0.24 0.17 -0.55 8.40 8.40 3n6wA1 ASP 134 HA 0.09 0.12 0.36 -0.75 4.63 4.45 3n6wA1 ASP 134 HB2 0.06 -0.02 0.10 -0.04 2.71 2.82 3n6wA1 ASP 134 HB3 0.05 0.07 -0.04 -0.04 2.70 2.75 3n6wA1 GLU 135 H 0.11 0.11 -0.11 -0.55 8.60 8.16 3n6wA1 GLU 135 HA 0.09 0.12 0.41 -0.75 4.29 4.16 3n6wA1 GLU 135 HB2 0.01 -0.00 0.10 -0.04 2.09 2.16 3n6wA1 GLU 135 HB3 -0.20 -0.00 -0.06 -0.04 1.99 1.69 3n6wA1 GLU 135 HG2 -0.06 -0.01 -0.01 -0.04 2.34 2.22 3n6wA1 GLU 135 HG3 0.00 0.06 0.05 -0.04 2.34 2.42 3n6wA1 HIS 136 H 0.23 0.19 -0.29 -0.55 8.41 7.99 3n6wA1 HIS 136 HA 0.12 0.06 0.55 -0.75 4.63 4.61 3n6wA1 HIS 136 HB2 0.12 0.30 -0.10 -0.04 3.26 3.54 3n6wA1 HIS 136 HB3 0.07 -0.07 -0.18 -0.04 3.20 2.97 3n6wA1 HIS 136 HD2 0.06 -0.01 -0.00 -0.04 6.97 6.98 3n6wA1 HIS 136 HE1 -0.08 0.02 -0.02 -0.04 7.75 7.63 3n6wA1 ALA 137 H 0.20 0.61 0.06 -0.55 8.40 8.72 3n6wA1 ALA 137 HA 0.30 -0.03 0.48 -0.75 4.34 4.34 3n6wA1 ALA 137 HB3 0.15 0.10 0.08 -0.04 1.41 1.69 3n6wA1 TYR 138 H 0.27 0.65 -0.22 -0.55 8.29 8.44 3n6wA1 TYR 138 HA 0.06 0.02 0.34 -0.75 4.56 4.23 3n6wA1 TYR 138 HB2 0.05 0.04 -0.01 -0.04 3.06 3.10 3n6wA1 TYR 138 HB3 0.05 0.06 0.12 -0.04 2.98 3.16 3n6wA1 TYR 138 HD2 0.02 0.01 -0.05 -0.04 7.15 7.09 3n6wA1 TYR 138 HE2 0.07 0.04 -0.02 -0.04 6.85 6.90 3n6wA1 LYS 139 H 0.13 0.47 -0.14 -0.55 8.42 8.33 3n6wA1 LYS 139 HA -0.15 0.01 0.42 -0.75 4.32 3.85 3n6wA1 LYS 139 HB2 0.03 0.07 0.16 -0.04 1.87 2.08 3n6wA1 LYS 139 HB3 0.10 0.07 0.17 -0.04 1.79 2.09 3n6wA1 LYS 139 HG2 0.05 -0.04 -0.01 -0.04 1.46 1.42 3n6wA1 LYS 139 HG3 0.06 -0.01 -0.19 -0.04 1.46 1.28 3n6wA1 LYS 139 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.66 3n6wA1 LYS 139 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3n6wA1 LYS 139 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 3n6wA1 LYS 139 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 3n6wA1 TRP 140 H 0.29 0.58 -0.26 -0.55 7.97 8.03 3n6wA1 TRP 140 HA -0.00 -0.02 0.33 -0.75 4.62 4.17 3n6wA1 TRP 140 HB2 0.03 -0.03 0.05 -0.04 3.23 3.24 3n6wA1 TRP 140 HB3 0.02 0.23 0.18 -0.04 3.23 3.62 3n6wA1 TRP 140 HD1 0.02 -0.02 -0.12 -0.04 7.22 7.06 3n6wA1 TRP 140 HE1 0.04 -0.01 -0.16 -0.04 10.20 10.03 3n6wA1 TRP 140 HE3 0.01 0.12 0.00 -0.04 7.59 7.68 3n6wA1 TRP 140 HZ2 0.10 -0.06 -0.14 -0.04 7.44 7.29 3n6wA1 TRP 140 HZ3 -0.02 0.04 -0.09 -0.04 7.13 7.02 3n6wA1 TRP 140 HH2 0.29 -0.03 -0.14 -0.04 7.19 7.26 3n6wA1 LEU 141 H 0.00 0.59 -0.08 -0.55 8.37 8.33 3n6wA1 LEU 141 HA -0.63 -0.02 0.37 -0.75 4.35 3.31 3n6wA1 LEU 141 HB2 -0.11 0.10 0.09 -0.04 1.64 1.67 3n6wA1 LEU 141 HB3 -0.21 -0.01 -0.02 -0.04 1.64 1.36 3n6wA1 LEU 141 HG -0.08 0.11 -0.01 -0.04 1.64 1.62 3n6wA1 LEU 141 HD13 0.09 0.02 -0.08 -0.04 0.93 0.92 3n6wA1 LEU 141 HD23 -1.12 -0.03 -0.11 -0.04 0.89 -0.42 3n6wA1 SER 142 H -0.30 0.67 -0.07 -0.55 8.46 8.21 3n6wA1 SER 142 HA -0.21 0.07 0.45 -0.75 4.49 4.04 3n6wA1 SER 142 HB2 -0.17 -0.04 0.05 -0.04 3.95 3.75 3n6wA1 SER 142 HB3 -0.61 0.02 0.08 -0.04 3.93 3.38 3n6wA1 THR 143 H -0.12 0.55 -0.24 -0.55 8.28 7.92 3n6wA1 THR 143 HA -0.03 0.02 0.53 -0.75 4.39 4.16 3n6wA1 THR 143 HB -0.01 0.10 0.10 -0.04 4.32 4.47 3n6wA1 THR 143 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.15 3n6wA1 LEU 144 H -0.17 0.56 -0.11 -0.55 8.37 8.10 3n6wA1 LEU 144 HA -0.01 -0.07 0.29 -0.75 4.35 3.80 3n6wA1 LEU 144 HB2 -0.37 0.01 -0.01 -0.04 1.64 1.23 3n6wA1 LEU 144 HB3 -0.26 0.18 0.10 -0.04 1.64 1.62 3n6wA1 LEU 144 HG 0.09 0.04 -0.36 -0.04 1.64 1.37 3n6wA1 LEU 144 HD13 -0.04 -0.05 -0.37 -0.04 0.93 0.42 3n6wA1 LEU 144 HD23 -0.54 -0.02 -0.16 -0.04 0.89 0.13 3n6wA1 LYS 145 H -0.00 0.51 -0.26 -0.55 8.42 8.12 3n6wA1 LYS 145 HA 0.16 -0.03 0.38 -0.75 4.32 4.07 3n6wA1 LYS 145 HB2 0.04 -0.09 0.07 -0.04 1.87 1.85 3n6wA1 LYS 145 HB3 -0.03 0.08 0.14 -0.04 1.79 1.94 3n6wA1 LYS 145 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 3n6wA1 LYS 145 HG3 -0.01 0.15 -0.10 -0.04 1.46 1.46 3n6wA1 LYS 145 HD2 -0.51 -0.07 0.08 -0.04 1.69 1.14 3n6wA1 LYS 145 HD3 -0.53 -0.14 0.01 -0.04 1.68 0.98 3n6wA1 LYS 145 HE2 -0.44 -0.17 0.02 -0.04 2.99 2.36 3n6wA1 LYS 145 HE3 -0.06 0.20 0.04 -0.04 2.99 3.13 3n6wA1 LYS 146 H 0.03 0.32 -0.17 -0.55 8.42 8.04 3n6wA1 LYS 146 HA 0.07 0.39 0.55 -0.75 4.32 4.58 3n6wA1 LYS 146 HB2 0.04 0.05 0.09 -0.04 1.87 2.01 3n6wA1 LYS 146 HB3 0.03 -0.04 0.17 -0.04 1.79 1.91 3n6wA1 LYS 146 HG2 0.05 -0.07 -0.16 -0.04 1.46 1.25 3n6wA1 LYS 146 HG3 0.04 -0.01 -0.30 -0.04 1.46 1.15 3n6wA1 LYS 146 HD2 0.02 -0.08 -0.15 -0.04 1.69 1.44 3n6wA1 LYS 146 HD3 0.03 0.04 -0.08 -0.04 1.68 1.62 3n6wA1 LYS 146 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.87 3n6wA1 LYS 146 HE3 0.02 0.04 -0.05 -0.04 2.99 2.97 3n6wA1 VAL 147 H 0.08 0.58 0.03 -0.55 8.24 8.38 3n6wA1 VAL 147 HA 0.25 0.21 0.74 -0.75 4.13 4.58 3n6wA1 VAL 147 HB 0.01 0.17 0.19 -0.04 2.12 2.44 3n6wA1 VAL 147 HG13 -0.17 -0.03 0.01 -0.04 0.97 0.73 3n6wA1 VAL 147 HG23 0.02 -0.03 0.02 -0.04 0.95 0.93 3n6wA1 GLY 148 H 0.14 0.44 0.08 -0.55 8.43 8.54 3n6wA1 GLY 148 HA2 0.22 0.07 0.44 -0.51 4.01 4.23 3n6wA1 GLY 148 HA3 0.26 0.08 0.77 -0.51 4.01 4.60 3n6wA1 ILE 149 H 0.05 0.26 -0.11 -0.55 8.25 7.90 3n6wA1 ILE 149 HA 0.11 0.25 0.84 -0.75 4.18 4.62 3n6wA1 ILE 149 HB 0.05 0.04 -0.16 -0.04 1.89 1.78 3n6wA1 ILE 149 HG12 -0.15 -0.03 -0.21 -0.04 1.49 1.06 3n6wA1 ILE 149 HG13 0.05 0.09 0.03 -0.04 1.21 1.34 3n6wA1 ILE 149 HG23 -0.38 0.01 -0.17 -0.04 0.93 0.35 3n6wA1 ILE 149 HD13 -0.33 -0.02 -0.15 -0.04 0.88 0.33 3n6wA1 VAL 150 H 0.08 0.57 0.34 -0.55 8.24 8.67 3n6wA1 VAL 150 HA -0.00 0.21 0.54 -0.75 4.13 4.13 3n6wA1 VAL 150 HB 0.32 -0.10 -0.03 -0.04 2.12 2.27 3n6wA1 VAL 150 HG13 0.26 0.01 -0.14 -0.04 0.97 1.07 3n6wA1 VAL 150 HG23 -0.01 0.06 -0.25 -0.04 0.95 0.71 3n6wA1 ARG 151 H 0.03 0.81 0.27 -0.55 8.46 9.01 3n6wA1 ARG 151 HA 0.08 0.13 1.01 -0.75 4.34 4.82 3n6wA1 ARG 151 HB2 -0.05 -0.02 -0.01 -0.04 1.90 1.77 3n6wA1 ARG 151 HB3 -0.01 0.12 0.12 -0.04 1.80 1.99 3n6wA1 ARG 151 HG2 0.04 -0.08 -0.38 -0.04 1.67 1.20 3n6wA1 ARG 151 HG3 0.05 -0.03 -0.07 -0.04 1.67 1.58 3n6wA1 ARG 151 HD2 0.05 -0.06 -0.06 -0.04 3.22 3.11 3n6wA1 ARG 151 HD3 0.04 0.01 -0.06 -0.04 3.22 3.17 3n6wA1 LEU 152 H 0.09 0.82 0.40 -0.55 8.37 9.13 3n6wA1 LEU 152 HA 0.02 0.34 1.04 -0.75 4.35 4.99 3n6wA1 LEU 152 HB2 0.07 -0.05 0.21 -0.04 1.64 1.82 3n6wA1 LEU 152 HB3 0.07 -0.08 0.01 -0.04 1.64 1.60 3n6wA1 LEU 152 HG -0.03 0.04 -0.20 -0.04 1.64 1.41 3n6wA1 LEU 152 HD13 -0.74 -0.01 -0.09 -0.04 0.93 0.05 3n6wA1 LEU 152 HD23 -0.37 0.03 -0.19 -0.04 0.89 0.32 3n6wA1 THR 153 H 0.03 0.49 0.33 -0.55 8.28 8.57 3n6wA1 THR 153 HA 0.01 0.22 0.97 -0.75 4.39 4.84 3n6wA1 THR 153 HB 0.01 0.01 0.05 -0.04 4.32 4.35 3n6wA1 THR 153 HG23 0.03 0.02 -0.11 -0.04 1.22 1.11 3n6wA1 GLY 154 H -0.02 0.27 0.15 -0.55 8.43 8.28 3n6wA1 GLY 154 HA2 -0.02 0.09 0.35 -0.51 4.01 3.92 3n6wA1 GLY 154 HA3 0.01 -0.02 0.48 -0.51 4.01 3.97 3n6wA1 ALA 155 H -0.21 0.42 0.01 -0.55 8.40 8.07 3n6wA1 ALA 155 HA -0.46 0.03 0.73 -0.75 4.34 3.88 3n6wA1 ALA 155 HB3 -1.14 0.01 0.04 -0.04 1.41 0.27 3n6wA1 SER 156 H -0.23 0.04 0.11 -0.55 8.46 7.84 3n6wA1 SER 156 HA -0.04 0.14 0.49 -0.75 4.49 4.32 3n6wA1 SER 156 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 3n6wA1 SER 156 HB3 -0.04 0.05 0.11 -0.04 3.93 4.01 3n6wA1 ASP 157 H -0.01 0.14 0.12 -0.55 8.40 8.10 3n6wA1 ASP 157 HA 0.00 0.22 0.93 -0.75 4.63 5.04 3n6wA1 ASP 157 HB2 -0.06 0.28 0.33 -0.04 2.71 3.23 3n6wA1 ASP 157 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.66 3n6wA1 LYS 158 H 0.05 -0.02 -0.38 -0.55 8.42 7.51 3n6wA1 LYS 158 HA -0.02 0.22 0.77 -0.75 4.32 4.53 3n6wA1 LYS 158 HB2 0.00 -0.07 0.01 -0.04 1.87 1.77 3n6wA1 LYS 158 HB3 -0.00 0.12 0.05 -0.04 1.79 1.92 3n6wA1 LYS 158 HG2 -0.02 0.07 -0.04 -0.04 1.46 1.43 3n6wA1 LYS 158 HG3 -0.01 -0.14 -0.07 -0.04 1.46 1.19 3n6wA1 LYS 158 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 3n6wA1 LYS 158 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.67 3n6wA1 LYS 158 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 3n6wA1 LYS 158 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 3n6wA1 PRO 159 HA 0.11 -0.00 0.50 -0.51 4.44 4.54 3n6wA1 PRO 159 HB2 0.03 0.03 -0.05 -0.04 2.28 2.25 3n6wA1 PRO 159 HB3 0.06 0.04 0.07 -0.04 2.02 2.16 3n6wA1 PRO 159 HG2 -0.00 0.04 0.06 -0.04 2.03 2.08 3n6wA1 PRO 159 HG3 -0.01 0.08 0.06 -0.04 2.03 2.11 3n6wA1 PRO 159 HD2 -0.03 0.09 0.24 -0.04 3.68 3.94 3n6wA1 PRO 159 HD3 -0.07 0.19 0.13 -0.04 3.65 3.87 3n6wA1 GLY 160 H 0.08 0.07 0.11 -0.55 8.43 8.15 3n6wA1 GLY 160 HA2 0.04 -0.00 0.30 -0.51 4.01 3.85 3n6wA1 GLY 160 HA3 0.03 0.30 0.72 -0.51 4.01 4.55 3n6wA1 GLU 161 H 0.01 0.25 -0.10 -0.55 8.60 8.22 3n6wA1 GLU 161 HA -0.00 0.13 0.35 -0.75 4.29 4.01 3n6wA1 GLU 161 HB2 -0.83 0.03 0.01 -0.04 2.09 1.26 3n6wA1 GLU 161 HB3 -0.58 0.02 -0.01 -0.04 1.99 1.38 3n6wA1 GLU 161 HG2 -0.13 0.16 -0.10 -0.04 2.34 2.23 3n6wA1 GLU 161 HG3 -0.52 0.14 -0.01 -0.04 2.34 1.90 3n6wA1 VAL 162 H 0.04 0.05 -0.15 -0.55 8.24 7.63 3n6wA1 VAL 162 HA 0.12 0.15 0.36 -0.75 4.13 4.00 3n6wA1 VAL 162 HB 0.06 -0.10 -0.06 -0.04 2.12 1.98 3n6wA1 VAL 162 HG13 -0.05 0.03 -0.23 -0.04 0.97 0.68 3n6wA1 VAL 162 HG23 0.08 0.04 -0.16 -0.04 0.95 0.87 3n6wA1 SER 163 H 0.11 0.00 -0.26 -0.55 8.46 7.77 3n6wA1 SER 163 HA 0.29 0.10 0.43 -0.75 4.49 4.55 3n6wA1 SER 163 HB2 0.13 -0.03 0.03 -0.04 3.95 4.03 3n6wA1 SER 163 HB3 0.08 0.06 0.05 -0.04 3.93 4.08 3n6wA1 LYS 164 H 0.07 0.44 -0.24 -0.55 8.42 8.14 3n6wA1 LYS 164 HA 0.01 0.04 0.41 -0.75 4.32 4.02 3n6wA1 LYS 164 HB2 0.04 0.05 0.07 -0.04 1.87 1.99 3n6wA1 LYS 164 HB3 0.10 0.04 0.12 -0.04 1.79 2.01 3n6wA1 LYS 164 HG2 -0.04 0.02 -0.18 -0.04 1.46 1.22 3n6wA1 LYS 164 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 3n6wA1 LYS 164 HD2 0.17 -0.03 -0.05 -0.04 1.69 1.74 3n6wA1 LYS 164 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 3n6wA1 LYS 164 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 3n6wA1 LYS 164 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 3n6wA1 LEU 165 H 0.10 0.55 -0.18 -0.55 8.37 8.31 3n6wA1 LEU 165 HA -0.18 0.05 0.40 -0.75 4.35 3.87 3n6wA1 LEU 165 HB2 0.09 -0.01 0.06 -0.04 1.64 1.73 3n6wA1 LEU 165 HB3 0.15 0.05 0.12 -0.04 1.64 1.92 3n6wA1 LEU 165 HG 0.06 0.01 -0.28 -0.04 1.64 1.39 3n6wA1 LEU 165 HD13 -0.61 -0.00 -0.08 -0.04 0.93 0.20 3n6wA1 LEU 165 HD23 0.13 -0.02 -0.12 -0.04 0.89 0.85 3n6wA1 GLY 166 H 0.17 0.54 -0.22 -0.55 8.43 8.37 3n6wA1 GLY 166 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 3n6wA1 GLY 166 HA3 -0.06 0.04 0.22 -0.51 4.01 3.71 3n6wA1 LYS 167 H -0.03 0.57 -0.14 -0.55 8.42 8.27 3n6wA1 LYS 167 HA -0.08 0.05 0.41 -0.75 4.32 3.95 3n6wA1 LYS 167 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.89 3n6wA1 LYS 167 HB3 -0.04 0.06 0.13 -0.04 1.79 1.90 3n6wA1 LYS 167 HG2 -0.05 0.04 -0.16 -0.04 1.46 1.25 3n6wA1 LYS 167 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 3n6wA1 LYS 167 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 3n6wA1 LYS 167 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 3n6wA1 LYS 167 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 3n6wA1 LYS 167 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 3n6wA1 ARG 168 H -0.12 0.48 -0.15 -0.55 8.46 8.11 3n6wA1 ARG 168 HA -0.12 0.01 0.40 -0.75 4.34 3.88 3n6wA1 ARG 168 HB2 -0.15 -0.04 0.13 -0.04 1.90 1.79 3n6wA1 ARG 168 HB3 -0.22 0.04 0.12 -0.04 1.80 1.71 3n6wA1 ARG 168 HG2 -0.22 -0.05 0.10 -0.04 1.67 1.45 3n6wA1 ARG 168 HG3 -0.18 0.02 -0.08 -0.04 1.67 1.39 3n6wA1 ARG 168 HD2 -0.13 0.11 0.09 -0.04 3.22 3.25 3n6wA1 ARG 168 HD3 -0.11 -0.02 0.15 -0.04 3.22 3.19 3n6wA1 MET 169 H -0.30 0.40 -0.28 -0.55 8.47 7.74 3n6wA1 MET 169 HA -0.23 0.12 0.61 -0.75 4.52 4.27 3n6wA1 MET 169 HB2 -1.38 -0.04 0.03 -0.04 2.15 0.72 3n6wA1 MET 169 HB3 -1.08 -0.06 0.05 -0.04 2.03 0.90 3n6wA1 MET 169 HG2 -0.35 0.21 -0.00 -0.04 2.63 2.45 3n6wA1 MET 169 HG3 -0.34 -0.11 -0.09 -0.04 2.56 1.98 3n6wA1 MET 169 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08 3n6wA1 GLY 170 H -0.18 0.33 -0.40 -0.55 8.43 7.64 3n6wA1 GLY 170 HA2 -0.06 0.02 0.30 -0.51 4.01 3.76 3n6wA1 GLY 170 HA3 -0.04 0.00 0.44 -0.51 4.01 3.90 3n6wA1 PHE 171 H -0.18 0.29 -0.19 -0.55 8.34 7.70 3n6wA1 PHE 171 HA -0.09 0.03 0.39 -0.75 4.62 4.20 3n6wA1 PHE 171 HB2 -0.34 -0.08 -0.02 -0.04 3.15 2.67 3n6wA1 PHE 171 HB3 -0.28 0.01 -0.17 -0.04 3.06 2.57 3n6wA1 PHE 171 HD2 0.09 0.01 -0.19 -0.04 7.28 7.14 3n6wA1 PHE 171 HE2 0.18 0.01 -0.11 -0.04 7.38 7.41 3n6wA1 PHE 171 HZ -0.04 -0.00 -0.09 -0.04 7.32 7.15 3n6wA1 LEU 172 H 0.01 0.12 0.20 -0.55 8.37 8.15 3n6wA1 LEU 172 HA -0.09 0.15 0.76 -0.75 4.35 4.41 3n6wA1 LEU 172 HB2 0.01 -0.08 0.11 -0.04 1.64 1.64 3n6wA1 LEU 172 HB3 0.02 0.03 0.08 -0.04 1.64 1.73 3n6wA1 LEU 172 HG 0.01 0.08 -0.13 -0.04 1.64 1.57 3n6wA1 LEU 172 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3n6wA1 LEU 172 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.86 3n6wA1 TYR 173 H 0.05 0.14 0.11 -0.55 8.29 8.04 3n6wA1 TYR 173 HA 0.02 0.23 0.97 -0.75 4.56 5.03 3n6wA1 TYR 173 HB2 0.08 -0.09 0.06 -0.04 3.06 3.07 3n6wA1 TYR 173 HB3 0.08 0.17 0.15 -0.04 2.98 3.33 3n6wA1 TYR 173 HD2 0.05 0.04 -0.19 -0.04 7.15 7.01 3n6wA1 TYR 173 HE2 0.13 -0.04 -0.25 -0.04 6.85 6.65 3n6wA1 LEU 174 H 0.18 0.60 0.35 -0.55 8.37 8.95 3n6wA1 LEU 174 HA 0.11 0.07 0.52 -0.75 4.35 4.29 3n6wA1 LEU 174 HB2 0.20 -0.02 -0.02 -0.04 1.64 1.76 3n6wA1 LEU 174 HB3 0.23 0.05 -0.06 -0.04 1.64 1.82 3n6wA1 LEU 174 HG 0.09 -0.05 -0.11 -0.04 1.64 1.52 3n6wA1 LEU 174 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 3n6wA1 LEU 174 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 3n6wA1 THR 175 H 0.06 0.20 0.20 -0.55 8.28 8.19 3n6wA1 THR 175 HA -0.23 0.40 0.58 -0.75 4.39 4.39 3n6wA1 THR 175 HB -0.17 0.05 0.04 -0.04 4.32 4.20 3n6wA1 THR 175 HG23 0.04 0.00 -0.37 -0.04 1.22 0.85 3n6wA1 PHE 176 H -0.61 0.60 -0.01 -0.55 8.34 7.77 3n6wA1 PHE 176 HA -0.38 0.08 0.47 -0.75 4.62 4.04 3n6wA1 PHE 176 HB2 -0.28 -0.05 0.01 -0.04 3.15 2.78 3n6wA1 PHE 176 HB3 -0.22 0.12 -0.10 -0.04 3.06 2.83 3n6wA1 PHE 176 HD2 -0.36 0.09 -0.45 -0.04 7.28 6.52 3n6wA1 PHE 176 HE2 -1.36 -0.02 -0.21 -0.04 7.38 5.76 3n6wA1 PHE 176 HZ -1.18 0.00 -0.16 -0.04 7.32 5.95 3n6wA1 TYR 177 H -0.36 0.15 0.05 -0.55 8.29 7.58 3n6wA1 TYR 177 HA -0.35 0.01 0.36 -0.75 4.56 3.83 3n6wA1 TYR 177 HB2 -0.70 0.01 0.06 -0.04 3.06 2.39 3n6wA1 TYR 177 HB3 -2.08 0.03 -0.08 -0.04 2.98 0.80 3n6wA1 TYR 177 HD2 -0.17 0.00 -0.01 -0.04 7.15 6.93 3n6wA1 TYR 177 HE2 0.02 0.03 -0.02 -0.04 6.85 6.83 3n6wA1 GLY 178 H -0.09 0.10 0.15 -0.55 8.43 8.04 3n6wA1 GLY 178 HA2 0.10 0.02 0.33 -0.51 4.01 3.94 3n6wA1 GLY 178 HA3 0.16 0.18 0.70 -0.51 4.01 4.54 3n6wA1 HIS 179 H -0.31 0.55 -0.18 -0.55 8.41 7.93 3n6wA1 HIS 179 HA -0.18 0.09 0.61 -0.75 4.63 4.40 3n6wA1 HIS 179 HB2 -0.62 0.02 -0.39 -0.04 3.26 2.23 3n6wA1 HIS 179 HB3 -1.73 -0.07 0.02 -0.04 3.20 1.37 3n6wA1 HIS 179 HD2 0.31 -0.01 -0.10 -0.04 6.97 7.13 3n6wA1 HIS 179 HE1 -0.01 0.27 0.03 -0.04 7.75 8.00 3n6wA1 THR 180 H -0.23 0.08 0.03 -0.55 8.28 7.61 3n6wA1 THR 180 HA -0.32 0.05 0.29 -0.75 4.39 3.66 3n6wA1 THR 180 HB -0.40 -0.02 0.06 -0.04 4.32 3.92 3n6wA1 THR 180 HG23 -0.87 0.01 -0.11 -0.04 1.22 0.21 3n6wA1 TRP 181 H -0.17 0.03 -0.16 -0.55 7.97 7.12 3n6wA1 TRP 181 HA -0.00 0.14 0.83 -0.75 4.62 4.83 3n6wA1 TRP 181 HB2 -0.06 0.06 -0.07 -0.04 3.23 3.11 3n6wA1 TRP 181 HB3 -0.00 -0.03 0.06 -0.04 3.23 3.22 3n6wA1 TRP 181 HD1 0.02 0.01 0.02 -0.04 7.22 7.22 3n6wA1 TRP 181 HE1 0.20 0.00 -0.01 -0.04 10.20 10.35 3n6wA1 TRP 181 HE3 -0.01 -0.00 0.05 -0.04 7.59 7.59 3n6wA1 TRP 181 HZ2 -0.16 -0.01 -0.02 -0.04 7.44 7.21 3n6wA1 TRP 181 HZ3 -0.05 0.01 -0.00 -0.04 7.13 7.05 3n6wA1 TRP 181 HH2 -0.14 0.00 -0.02 -0.04 7.19 6.99 3n6wA1 GLN 182 H 0.32 0.08 0.10 -0.55 8.47 8.43 3n6wA1 GLN 182 HA 0.21 0.26 0.32 -0.75 4.36 4.40 3n6wA1 GLN 182 HB2 0.23 -0.10 0.13 -0.04 2.15 2.37 3n6wA1 GLN 182 HB3 0.34 -0.03 -0.04 -0.04 2.02 2.26 3n6wA1 GLN 182 HG2 0.20 0.13 -0.08 -0.04 2.40 2.61 3n6wA1 GLN 182 HG3 0.19 -0.01 0.04 -0.04 2.39 2.57 3n6wA1 GLN 182 HE21 0.10 0.00 0.02 -0.04 6.97 7.05 3n6wA1 GLN 182 HE22 0.12 0.02 0.02 -0.04 7.69 7.81 3n6wA1 VAL 183 H 0.18 0.06 -0.07 -0.55 8.24 7.86 3n6wA1 VAL 183 HA 0.06 0.40 0.92 -0.75 4.13 4.76 3n6wA1 VAL 183 HB 0.07 -0.04 0.06 -0.04 2.12 2.17 3n6wA1 VAL 183 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.75 3n6wA1 VAL 183 HG23 0.09 -0.03 -0.20 -0.04 0.95 0.76 3n6wA1 GLN 184 H 0.02 0.70 0.32 -0.55 8.47 8.97 3n6wA1 GLN 184 HA 0.02 0.10 0.95 -0.75 4.36 4.66 3n6wA1 GLN 184 HB2 -0.51 0.09 -0.16 -0.04 2.15 1.53 3n6wA1 GLN 184 HB3 -0.26 0.08 -0.08 -0.04 2.02 1.71 3n6wA1 GLN 184 HG2 -0.02 0.12 0.11 -0.04 2.40 2.57 3n6wA1 GLN 184 HG3 0.13 -0.07 0.08 -0.04 2.39 2.49 3n6wA1 GLN 184 HE21 -0.15 0.14 0.07 -0.04 6.97 6.98 3n6wA1 GLN 184 HE22 -0.12 0.14 0.04 -0.04 7.69 7.71 3n6wA1 ASP 185 H -0.02 0.10 0.19 -0.55 8.40 8.13 3n6wA1 ASP 185 HA -0.06 0.30 1.03 -0.75 4.63 5.15 3n6wA1 ASP 185 HB2 -0.07 -0.03 0.19 -0.04 2.71 2.76 3n6wA1 ASP 185 HB3 -0.19 0.04 0.11 -0.04 2.70 2.61 3n6wA1 LYS 186 H -0.06 0.32 0.17 -0.55 8.42 8.29 3n6wA1 LYS 186 HA 0.05 0.17 0.17 -0.75 4.32 3.95 3n6wA1 LYS 186 HB2 0.03 -0.02 -0.12 -0.04 1.87 1.71 3n6wA1 LYS 186 HB3 0.01 -0.00 0.02 -0.04 1.79 1.78 3n6wA1 LYS 186 HG2 0.08 -0.00 -0.08 -0.04 1.46 1.41 3n6wA1 LYS 186 HG3 0.10 0.04 -0.03 -0.04 1.46 1.53 3n6wA1 LYS 186 HD2 0.15 0.04 -0.13 -0.04 1.69 1.71 3n6wA1 LYS 186 HD3 0.08 -0.04 -0.15 -0.04 1.68 1.54 3n6wA1 LYS 186 HE2 0.18 -0.01 -0.11 -0.04 2.99 3.01 3n6wA1 LYS 186 HE3 0.21 0.02 -0.08 -0.04 2.99 3.11 3n6wA1 LEU 199 HA -0.12 -0.12 0.06 -0.75 4.35 3.42 3n6wA1 LEU 199 HB2 -0.09 -0.04 -0.08 -0.04 1.64 1.39 3n6wA1 LEU 199 HB3 -0.07 0.00 -0.01 -0.04 1.64 1.53 3n6wA1 LEU 199 HG -0.29 -0.03 -0.34 -0.04 1.64 0.94 3n6wA1 LEU 199 HD13 -0.41 -0.03 -0.21 -0.04 0.93 0.23 3n6wA1 LEU 199 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.69 3n6wA1 SER 200 H -0.13 0.09 -0.03 -0.55 8.46 7.85 3n6wA1 SER 200 HA 0.01 0.08 0.50 -0.75 4.49 4.32 3n6wA1 SER 200 HB2 -0.01 0.12 -0.09 -0.04 3.95 3.93 3n6wA1 SER 200 HB3 -0.02 -0.04 0.08 -0.04 3.93 3.91 3n6wA1 PHE 201 H 0.10 0.12 -0.05 -0.55 8.34 7.95 3n6wA1 PHE 201 HA -0.04 0.21 0.25 -0.75 4.62 4.28 3n6wA1 PHE 201 HB2 0.03 -0.03 0.00 -0.04 3.15 3.11 3n6wA1 PHE 201 HB3 -0.00 -0.01 -0.16 -0.04 3.06 2.85 3n6wA1 PHE 201 HD2 -0.01 -0.02 -0.39 -0.04 7.28 6.82 3n6wA1 PHE 201 HE2 0.03 0.02 -0.39 -0.04 7.38 6.99 3n6wA1 PHE 201 HZ 0.04 0.00 -0.24 -0.04 7.32 7.08 3n6wA1 HIS 202 H -0.26 0.42 0.45 -0.55 8.41 8.48 3n6wA1 HIS 202 HA 0.06 0.18 0.75 -0.75 4.63 4.86 3n6wA1 HIS 202 HB2 -0.17 0.07 0.36 -0.04 3.26 3.49 3n6wA1 HIS 202 HB3 -0.15 -0.08 -0.04 -0.04 3.20 2.89 3n6wA1 HIS 202 HD2 -0.12 0.10 -0.34 -0.04 6.97 6.56 3n6wA1 HIS 202 HE1 -0.14 -0.09 -0.03 -0.04 7.75 7.46 3n6wA1 THR 203 H 0.10 0.54 0.31 -0.55 8.28 8.67 3n6wA1 THR 203 HA 0.17 0.20 0.88 -0.75 4.39 4.89 3n6wA1 THR 203 HB 0.13 0.21 0.17 -0.04 4.32 4.80 3n6wA1 THR 203 HG23 0.15 0.12 -0.07 -0.04 1.22 1.38 3n6wA1 ASP 204 H 0.22 0.26 0.12 -0.55 8.40 8.45 3n6wA1 ASP 204 HA 0.03 0.06 0.61 -0.75 4.63 4.57 3n6wA1 ASP 204 HB2 0.29 0.05 0.07 -0.04 2.71 3.07 3n6wA1 ASP 204 HB3 0.21 -0.02 -0.08 -0.04 2.70 2.77 3n6wA1 TYR 205 H -0.36 0.12 0.11 -0.55 8.29 7.61 3n6wA1 TYR 205 HA -0.02 -0.04 0.29 -0.75 4.56 4.03 3n6wA1 TYR 205 HB2 -0.32 0.18 -0.18 -0.04 3.06 2.70 3n6wA1 TYR 205 HB3 -0.24 -0.09 0.07 -0.04 2.98 2.68 3n6wA1 TYR 205 HD2 -0.07 -0.00 -0.16 -0.04 7.15 6.87 3n6wA1 TYR 205 HE2 0.28 0.01 -0.08 -0.04 6.85 7.01 3n6wA1 PRO 206 HA -0.22 0.25 0.33 -0.51 4.44 4.29 3n6wA1 PRO 206 HB2 -1.13 0.08 -0.21 -0.04 2.28 0.98 3n6wA1 PRO 206 HB3 -0.47 0.00 -0.17 -0.04 2.02 1.33 3n6wA1 PRO 206 HG2 -0.27 0.01 -0.16 -0.04 2.03 1.57 3n6wA1 PRO 206 HG3 -0.38 -0.07 -0.18 -0.04 2.03 1.36 3n6wA1 PRO 206 HD2 -0.10 -0.01 0.06 -0.04 3.68 3.58 3n6wA1 PRO 206 HD3 -0.13 0.26 -0.38 -0.04 3.65 3.37 3n6wA1 ALA 207 H 0.05 0.01 -0.55 -0.55 8.40 7.36 3n6wA1 ALA 207 HA 0.17 0.07 0.15 -0.75 4.34 3.98 3n6wA1 ALA 207 HB3 0.16 0.01 -0.28 -0.04 1.41 1.26 3n6wA1 LEU 208 H 0.05 0.31 -0.52 -0.55 8.37 7.66 3n6wA1 LEU 208 HA 0.08 -0.01 0.43 -0.75 4.35 4.09 3n6wA1 LEU 208 HB2 -0.06 0.23 -0.16 -0.04 1.64 1.61 3n6wA1 LEU 208 HB3 -0.02 -0.11 -0.26 -0.04 1.64 1.22 3n6wA1 LEU 208 HG -0.09 -0.06 -0.10 -0.04 1.64 1.35 3n6wA1 LEU 208 HD13 -0.74 0.03 -0.08 -0.04 0.93 0.10 3n6wA1 LEU 208 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 3n6wA1 HIS 209 H 0.25 0.07 0.07 -0.55 8.41 8.26 3n6wA1 HIS 209 HA 0.08 0.00 0.45 -0.75 4.63 4.41 3n6wA1 HIS 209 HB2 0.06 0.00 0.13 -0.04 3.26 3.42 3n6wA1 HIS 209 HB3 0.07 0.00 0.05 -0.04 3.20 3.28 3n6wA1 HIS 209 HD2 -0.03 0.04 0.10 -0.04 6.97 7.03 3n6wA1 HIS 209 HE1 0.01 0.18 0.24 -0.04 7.75 8.14 3n6wA1 HIS 210 H 0.21 0.01 -0.37 -0.55 8.41 7.72 3n6wA1 HIS 210 HA 0.09 0.26 0.73 -0.75 4.63 4.95 3n6wA1 HIS 210 HB2 0.13 -0.03 -0.12 -0.04 3.26 3.20 3n6wA1 HIS 210 HB3 0.10 -0.08 0.09 -0.04 3.20 3.27 3n6wA1 HIS 210 HD2 0.14 -0.07 -0.03 -0.04 6.97 6.97 3n6wA1 HIS 210 HE1 0.64 -0.00 -0.01 -0.04 7.75 8.34 3n6wA1 PRO 211 HA -0.13 0.02 0.26 -0.51 4.44 4.07 3n6wA1 PRO 211 HB2 0.03 0.04 -0.13 -0.04 2.28 2.19 3n6wA1 PRO 211 HB3 -0.06 0.16 -0.08 -0.04 2.02 1.99 3n6wA1 PRO 211 HG2 -0.40 0.02 -0.06 -0.04 2.03 1.56 3n6wA1 PRO 211 HG3 -0.17 0.14 -0.06 -0.04 2.03 1.90 3n6wA1 PRO 211 HD2 -0.34 0.05 0.02 -0.04 3.68 3.37 3n6wA1 PRO 211 HD3 -0.05 0.28 -0.38 -0.04 3.65 3.46 3n6wA1 PRO 212 HA -0.11 -0.05 0.34 -0.51 4.44 4.10 3n6wA1 PRO 212 HB2 -0.21 0.00 -0.13 -0.04 2.28 1.90 3n6wA1 PRO 212 HB3 -0.37 -0.03 -0.01 -0.04 2.02 1.57 3n6wA1 PRO 212 HG2 -0.35 0.06 -0.05 -0.04 2.03 1.65 3n6wA1 PRO 212 HG3 -0.98 -0.01 -0.07 -0.04 2.03 0.92 3n6wA1 PRO 212 HD2 -0.19 0.28 0.13 -0.04 3.68 3.86 3n6wA1 PRO 212 HD3 -0.69 0.05 0.09 -0.04 3.65 3.06 3n6wA1 GLY 213 H -0.21 0.07 0.22 -0.55 8.43 7.96 3n6wA1 GLY 213 HA2 -0.87 0.16 0.45 -0.51 4.01 3.23 3n6wA1 GLY 213 HA3 -0.77 -0.17 0.46 -0.51 4.01 3.02 3n6wA1 VAL 214 H -0.41 0.42 0.27 -0.55 8.24 7.97 3n6wA1 VAL 214 HA -0.51 0.32 1.11 -0.75 4.13 4.29 3n6wA1 VAL 214 HB -0.71 -0.08 0.04 -0.04 2.12 1.33 3n6wA1 VAL 214 HG13 -0.50 0.01 -0.19 -0.04 0.97 0.24 3n6wA1 VAL 214 HG23 -1.91 -0.02 -0.23 -0.04 0.95 -1.25 3n6wA1 GLN 215 H -0.58 0.58 0.38 -0.55 8.47 8.31 3n6wA1 GLN 215 HA -0.50 0.28 1.27 -0.75 4.36 4.66 3n6wA1 GLN 215 HB2 -0.52 0.00 -0.01 -0.04 2.15 1.58 3n6wA1 GLN 215 HB3 -1.11 -0.04 0.04 -0.04 2.02 0.87 3n6wA1 GLN 215 HG2 -0.44 -0.02 -0.24 -0.04 2.40 1.66 3n6wA1 GLN 215 HG3 -1.19 0.08 -0.02 -0.04 2.39 1.22 3n6wA1 GLN 215 HE21 0.12 0.01 -0.12 -0.04 6.97 6.94 3n6wA1 GLN 215 HE22 -0.34 -0.00 -0.10 -0.04 7.69 7.21 3n6wA1 LEU 216 H -0.34 0.77 0.35 -0.55 8.37 8.61 3n6wA1 LEU 216 HA -0.00 0.25 1.02 -0.75 4.35 4.86 3n6wA1 LEU 216 HB2 -0.08 -0.09 0.12 -0.04 1.64 1.55 3n6wA1 LEU 216 HB3 0.11 -0.00 -0.04 -0.04 1.64 1.67 3n6wA1 LEU 216 HG 0.06 0.04 -0.26 -0.04 1.64 1.44 3n6wA1 LEU 216 HD13 -0.06 -0.00 -0.25 -0.04 0.93 0.57 3n6wA1 LEU 216 HD23 0.48 0.00 -0.15 -0.04 0.89 1.19 3n6wA1 LEU 217 H 0.08 0.87 0.32 -0.55 8.37 9.09 3n6wA1 LEU 217 HA 0.02 0.25 1.13 -0.75 4.35 5.00 3n6wA1 LEU 217 HB2 0.15 0.04 0.08 -0.04 1.64 1.88 3n6wA1 LEU 217 HB3 0.09 -0.02 -0.10 -0.04 1.64 1.57 3n6wA1 LEU 217 HG -0.02 -0.03 -0.26 -0.04 1.64 1.29 3n6wA1 LEU 217 HD13 0.18 0.01 -0.13 -0.04 0.93 0.94 3n6wA1 LEU 217 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 3n6wA1 HIS 218 H 0.10 0.75 0.37 -0.55 8.41 9.09 3n6wA1 HIS 218 HA 0.00 0.35 1.15 -0.75 4.63 5.37 3n6wA1 HIS 218 HB2 -0.02 -0.03 -0.07 -0.04 3.26 3.10 3n6wA1 HIS 218 HB3 -0.01 -0.10 0.13 -0.04 3.20 3.18 3n6wA1 HIS 218 HD2 -0.10 0.39 -0.13 -0.04 6.97 7.08 3n6wA1 HIS 218 HE1 -0.09 0.12 -0.22 -0.04 7.75 7.51 3n6wA1 CYS 219 H -0.01 0.63 0.22 -0.55 8.50 8.80 3n6wA1 CYS 219 HA -0.12 0.09 0.71 -0.75 4.58 4.51 3n6wA1 CYS 219 HB2 -0.01 -0.03 -0.08 -0.04 2.97 2.81 3n6wA1 CYS 219 HB3 -0.05 0.07 0.02 -0.04 2.97 2.98 3n6wA1 ILE 220 H -0.13 0.60 0.39 -0.55 8.25 8.55 3n6wA1 ILE 220 HA -0.26 0.09 0.70 -0.75 4.18 3.96 3n6wA1 ILE 220 HB 0.06 0.08 0.07 -0.04 1.89 2.07 3n6wA1 ILE 220 HG12 -0.09 0.00 -0.50 -0.04 1.49 0.86 3n6wA1 ILE 220 HG13 -0.32 -0.03 -0.34 -0.04 1.21 0.47 3n6wA1 ILE 220 HG23 -0.27 0.07 -0.07 -0.04 0.93 0.62 3n6wA1 ILE 220 HD13 0.14 -0.05 -0.16 -0.04 0.88 0.76 3n6wA1 LYS 221 H -0.01 0.40 0.30 -0.55 8.42 8.55 3n6wA1 LYS 221 HA -0.05 0.10 0.76 -0.75 4.32 4.38 3n6wA1 GLN 222 H -0.02 0.11 0.05 -0.55 8.47 8.06 3n6wA1 GLN 222 HA -0.02 0.21 0.64 -0.75 4.36 4.43 3n6wA1 ASP 228 HA -0.18 -0.11 0.34 -0.75 4.63 3.92 3n6wA1 ASP 228 HB2 -0.10 -0.08 0.04 -0.04 2.71 2.52 3n6wA1 ASP 228 HB3 -0.16 0.11 -0.09 -0.04 2.70 2.52 3n6wA1 SER 229 H -0.45 0.19 0.28 -0.55 8.46 7.93 3n6wA1 SER 229 HA -0.18 0.16 0.80 -0.75 4.49 4.52 3n6wA1 SER 229 HB2 -1.39 -0.04 0.04 -0.04 3.95 2.52 3n6wA1 SER 229 HB3 -0.27 0.03 0.03 -0.04 3.93 3.67 3n6wA1 GLU 230 H -0.06 0.62 0.45 -0.55 8.60 9.08 3n6wA1 GLU 230 HA 0.10 0.33 1.03 -0.75 4.29 5.01 3n6wA1 GLU 230 HB2 -0.12 -0.08 -0.01 -0.04 2.09 1.84 3n6wA1 GLU 230 HB3 0.21 0.01 -0.04 -0.04 1.99 2.14 3n6wA1 GLU 230 HG2 -0.02 0.03 -0.13 -0.04 2.34 2.19 3n6wA1 GLU 230 HG3 -0.08 0.06 -0.33 -0.04 2.34 1.95 3n6wA1 ILE 231 H 0.39 0.68 0.39 -0.55 8.25 9.16 3n6wA1 ILE 231 HA 0.44 0.27 1.09 -0.75 4.18 5.23 3n6wA1 ILE 231 HB 0.39 0.04 0.04 -0.04 1.89 2.31 3n6wA1 ILE 231 HG12 0.57 0.06 -0.06 -0.04 1.49 2.03 3n6wA1 ILE 231 HG13 0.61 -0.03 -0.08 -0.04 1.21 1.67 3n6wA1 ILE 231 HG23 0.19 -0.03 -0.23 -0.04 0.93 0.82 3n6wA1 ILE 231 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.66 3n6wA1 VAL 232 H 0.13 0.57 0.38 -0.55 8.24 8.77 3n6wA1 VAL 232 HA -0.02 0.31 0.83 -0.75 4.13 4.50 3n6wA1 VAL 232 HB -0.37 -0.01 -0.04 -0.04 2.12 1.66 3n6wA1 VAL 232 HG13 -0.55 0.03 -0.25 -0.04 0.97 0.16 3n6wA1 VAL 232 HG23 -0.47 -0.03 -0.05 -0.04 0.95 0.36 3n6wA1 ASP 233 H -0.91 0.34 0.18 -0.55 8.40 7.46 3n6wA1 ASP 233 HA -0.67 0.14 0.76 -0.75 4.63 4.11 3n6wA1 ASP 233 HB2 -3.27 0.12 0.20 -0.04 2.71 -0.28 3n6wA1 ASP 233 HB3 -1.06 0.13 0.40 -0.04 2.70 2.13 3n6wA1 GLY 234 H -0.22 0.49 0.26 -0.55 8.43 8.41 3n6wA1 GLY 234 HA2 -0.09 -0.04 0.28 -0.51 4.01 3.64 3n6wA1 GLY 234 HA3 -0.00 0.35 0.39 -0.51 4.01 4.24 3n6wA1 PHE 235 H -0.18 0.16 -0.17 -0.55 8.34 7.59 3n6wA1 PHE 235 HA -0.09 0.09 0.47 -0.75 4.62 4.34 3n6wA1 PHE 235 HB2 -0.10 -0.00 0.02 -0.04 3.15 3.03 3n6wA1 PHE 235 HB3 -0.05 0.01 -0.01 -0.04 3.06 2.98 3n6wA1 PHE 235 HD2 0.10 -0.03 -0.15 -0.04 7.28 7.15 3n6wA1 PHE 235 HE2 0.08 0.05 -0.20 -0.04 7.38 7.27 3n6wA1 PHE 235 HZ 0.13 0.16 -0.22 -0.04 7.32 7.35 3n6wA1 ASN 236 H -0.40 0.17 -0.16 -0.55 8.53 7.59 3n6wA1 ASN 236 HA -0.80 0.04 0.52 -0.75 4.76 3.76 3n6wA1 ASN 236 HB2 -0.50 -0.11 0.23 -0.04 2.88 2.46 3n6wA1 ASN 236 HB3 -0.40 0.18 0.18 -0.04 2.79 2.71 3n6wA1 ASN 236 HD21 -0.05 -0.07 -0.18 -0.04 7.03 6.69 3n6wA1 ASN 236 HD22 -0.20 0.44 -0.07 -0.04 7.74 7.88 3n6wA1 VAL 237 H -0.23 0.55 -0.08 -0.55 8.24 7.93 3n6wA1 VAL 237 HA -0.12 0.02 0.40 -0.75 4.13 3.67 3n6wA1 VAL 237 HB -0.09 0.11 0.07 -0.04 2.12 2.17 3n6wA1 VAL 237 HG13 -0.20 -0.02 -0.14 -0.04 0.97 0.57 3n6wA1 VAL 237 HG23 -0.28 0.04 -0.09 -0.04 0.95 0.58 3n6wA1 CYS 238 H 0.04 0.54 -0.21 -0.55 8.50 8.33 3n6wA1 CYS 238 HA 0.21 -0.01 0.35 -0.75 4.58 4.38 3n6wA1 CYS 238 HB2 0.09 0.11 0.15 -0.04 2.97 3.27 3n6wA1 CYS 238 HB3 0.27 -0.05 -0.03 -0.04 2.97 3.12 3n6wA1 GLN 239 H -0.12 0.48 -0.22 -0.55 8.47 8.06 3n6wA1 GLN 239 HA -0.14 0.02 0.50 -0.75 4.36 3.99 3n6wA1 GLN 239 HB2 -0.14 0.07 0.14 -0.04 2.15 2.18 3n6wA1 GLN 239 HB3 -0.21 0.09 0.19 -0.04 2.02 2.05 3n6wA1 GLN 239 HG2 -0.05 -0.05 0.04 -0.04 2.40 2.30 3n6wA1 GLN 239 HG3 0.09 -0.01 0.02 -0.04 2.39 2.46 3n6wA1 GLN 239 HE21 0.14 -0.02 -0.02 -0.04 6.97 7.02 3n6wA1 GLN 239 HE22 0.29 0.01 -0.01 -0.04 7.69 7.94 3n6wA1 LYS 240 H -0.09 0.58 -0.10 -0.55 8.42 8.25 3n6wA1 LYS 240 HA -0.05 0.01 0.48 -0.75 4.32 4.00 3n6wA1 LYS 240 HB2 -0.05 0.12 0.13 -0.04 1.87 2.03 3n6wA1 LYS 240 HB3 -0.04 -0.07 0.02 -0.04 1.79 1.66 3n6wA1 LYS 240 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.33 3n6wA1 LYS 240 HG3 -0.08 0.11 0.06 -0.04 1.46 1.51 3n6wA1 LYS 240 HD2 -0.09 0.03 -0.08 -0.04 1.69 1.52 3n6wA1 LYS 240 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.50 3n6wA1 LYS 240 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.82 3n6wA1 LYS 240 HE3 -0.06 0.01 -0.08 -0.04 2.99 2.82 3n6wA1 LEU 241 H 0.02 0.66 -0.14 -0.55 8.37 8.36 3n6wA1 LEU 241 HA 0.03 -0.03 0.43 -0.75 4.35 4.02 3n6wA1 LEU 241 HB2 0.16 0.09 0.06 -0.04 1.64 1.90 3n6wA1 LEU 241 HB3 0.19 0.11 0.09 -0.04 1.64 1.99 3n6wA1 LEU 241 HG 0.12 -0.02 -0.20 -0.04 1.64 1.50 3n6wA1 LEU 241 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.84 3n6wA1 LEU 241 HD23 0.06 -0.00 -0.17 -0.04 0.89 0.74 3n6wA1 LYS 242 H -0.12 0.66 -0.16 -0.55 8.42 8.24 3n6wA1 LYS 242 HA -0.22 -0.04 0.31 -0.75 4.32 3.61 3n6wA1 LYS 242 HB2 -1.31 0.06 0.11 -0.04 1.87 0.68 3n6wA1 LYS 242 HB3 -0.44 0.10 0.09 -0.04 1.79 1.50 3n6wA1 LYS 242 HG2 -0.37 -0.02 -0.09 -0.04 1.46 0.94 3n6wA1 LYS 242 HG3 -0.89 -0.05 0.04 -0.04 1.46 0.52 3n6wA1 LYS 242 HD2 -1.03 0.03 -0.01 -0.04 1.69 0.64 3n6wA1 LYS 242 HD3 -0.40 0.00 -0.02 -0.04 1.68 1.21 3n6wA1 LYS 242 HE2 -0.20 -0.04 -0.02 -0.04 2.99 2.69 3n6wA1 LYS 242 HE3 -0.26 -0.03 -0.01 -0.04 2.99 2.65 3n6wA1 LYS 243 H -0.11 0.32 -0.41 -0.55 8.42 7.67 3n6wA1 LYS 243 HA -0.08 0.04 0.47 -0.75 4.32 4.00 3n6wA1 LYS 243 HB2 -0.07 -0.01 0.08 -0.04 1.87 1.83 3n6wA1 LYS 243 HB3 -0.05 0.10 0.18 -0.04 1.79 1.97 3n6wA1 LYS 243 HG2 -0.03 -0.04 -0.03 -0.04 1.46 1.32 3n6wA1 LYS 243 HG3 -0.03 0.01 -0.23 -0.04 1.46 1.16 3n6wA1 LYS 243 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.64 3n6wA1 LYS 243 HD3 -0.04 -0.00 0.00 -0.04 1.68 1.60 3n6wA1 LYS 243 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3n6wA1 LYS 243 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.89 3n6wA1 ASN 244 H -0.03 0.59 0.04 -0.55 8.53 8.58 3n6wA1 ASN 244 HA -0.02 0.07 0.52 -0.75 4.76 4.57 3n6wA1 ASN 244 HB2 -0.01 0.02 0.05 -0.04 2.88 2.90 3n6wA1 ASN 244 HB3 -0.01 -0.07 0.05 -0.04 2.79 2.71 3n6wA1 ASN 244 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.91 3n6wA1 ASN 244 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 3n6wA1 ASN 245 H -0.00 0.64 -0.13 -0.55 8.53 8.50 3n6wA1 ASN 245 HA 0.00 0.14 0.85 -0.75 4.76 5.00 3n6wA1 ASN 245 HB2 0.03 0.04 0.17 -0.04 2.88 3.08 3n6wA1 ASN 245 HB3 0.01 -0.18 0.14 -0.04 2.79 2.72 3n6wA1 ASN 245 HD21 0.00 0.02 -0.13 -0.04 7.03 6.88 3n6wA1 ASN 245 HD22 0.01 0.04 -0.08 -0.04 7.74 7.66 3n6wA1 PRO 246 HA 0.02 0.13 0.40 -0.51 4.44 4.48 3n6wA1 PRO 246 HB2 0.01 -0.05 -0.01 -0.04 2.28 2.18 3n6wA1 PRO 246 HB3 -0.03 0.19 0.14 -0.04 2.02 2.28 3n6wA1 PRO 246 HG2 -0.00 -0.10 0.07 -0.04 2.03 1.96 3n6wA1 PRO 246 HG3 -0.02 0.09 0.05 -0.04 2.03 2.11 3n6wA1 PRO 246 HD2 -0.00 0.11 -0.04 -0.04 3.68 3.71 3n6wA1 PRO 246 HD3 -0.02 0.35 -0.34 -0.04 3.65 3.60 3n6wA1 GLN 247 H 0.02 0.15 -0.16 -0.55 8.47 7.93 3n6wA1 GLN 247 HA 0.03 0.10 0.48 -0.75 4.36 4.21 3n6wA1 GLN 247 HB2 0.01 0.03 0.07 -0.04 2.15 2.23 3n6wA1 GLN 247 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 3n6wA1 GLN 247 HG2 0.01 0.01 -0.02 -0.04 2.40 2.37 3n6wA1 GLN 247 HG3 0.01 0.00 -0.13 -0.04 2.39 2.23 3n6wA1 GLN 247 HE21 0.01 0.02 -0.03 -0.04 6.97 6.94 3n6wA1 GLN 247 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 3n6wA1 ALA 248 H 0.02 0.13 -0.19 -0.55 8.40 7.82 3n6wA1 ALA 248 HA -0.04 0.00 0.50 -0.75 4.34 4.05 3n6wA1 ALA 248 HB3 -0.01 0.07 0.10 -0.04 1.41 1.54 3n6wA1 PHE 249 H 0.13 0.51 -0.23 -0.55 8.34 8.21 3n6wA1 PHE 249 HA -0.13 0.00 0.36 -0.75 4.62 4.09 3n6wA1 PHE 249 HB2 -0.06 -0.01 -0.21 -0.04 3.15 2.83 3n6wA1 PHE 249 HB3 -0.06 0.15 0.09 -0.04 3.06 3.20 3n6wA1 PHE 249 HD2 -0.08 0.01 -0.13 -0.04 7.28 7.05 3n6wA1 PHE 249 HE2 -0.08 -0.02 -0.08 -0.04 7.38 7.16 3n6wA1 PHE 249 HZ -0.08 0.04 -0.08 -0.04 7.32 7.16 3n6wA1 GLN 250 H 0.11 0.50 -0.14 -0.55 8.47 8.39 3n6wA1 GLN 250 HA -0.04 0.05 0.39 -0.75 4.36 4.01 3n6wA1 GLN 250 HB2 0.07 -0.01 0.08 -0.04 2.15 2.25 3n6wA1 GLN 250 HB3 0.04 0.06 0.23 -0.04 2.02 2.31 3n6wA1 GLN 250 HG2 0.01 -0.06 -0.03 -0.04 2.40 2.28 3n6wA1 GLN 250 HG3 -0.01 0.02 -0.32 -0.04 2.39 2.05 3n6wA1 GLN 250 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 3n6wA1 GLN 250 HE22 -0.01 -0.03 -0.11 -0.04 7.69 7.50 3n6wA1 ILE 251 H -0.04 0.56 -0.11 -0.55 8.25 8.12 3n6wA1 ILE 251 HA -0.02 0.01 0.44 -0.75 4.18 3.85 3n6wA1 ILE 251 HB -0.05 0.09 0.20 -0.04 1.89 2.08 3n6wA1 ILE 251 HG12 0.02 -0.05 -0.02 -0.04 1.49 1.40 3n6wA1 ILE 251 HG13 -0.00 0.06 0.04 -0.04 1.21 1.27 3n6wA1 ILE 251 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.86 3n6wA1 ILE 251 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 3n6wA1 LEU 252 H -0.19 0.63 -0.06 -0.55 8.37 8.20 3n6wA1 LEU 252 HA -0.11 0.01 0.42 -0.75 4.35 3.91 3n6wA1 LEU 252 HB2 -0.41 0.12 0.10 -0.04 1.64 1.40 3n6wA1 LEU 252 HB3 -0.45 -0.10 0.04 -0.04 1.64 1.09 3n6wA1 LEU 252 HG -0.27 0.09 0.03 -0.04 1.64 1.45 3n6wA1 LEU 252 HD13 -0.50 0.00 -0.18 -0.04 0.93 0.21 3n6wA1 LEU 252 HD23 -0.41 -0.02 -0.03 -0.04 0.89 0.38 3n6wA1 SER 253 H -0.40 0.51 -0.24 -0.55 8.46 7.78 3n6wA1 SER 253 HA -0.34 0.34 0.86 -0.75 4.49 4.60 3n6wA1 SER 253 HB2 -0.39 -0.07 0.13 -0.04 3.95 3.58 3n6wA1 SER 253 HB3 -0.90 -0.09 0.05 -0.04 3.93 2.95 3n6wA1 SER 254 H -0.17 0.28 -0.35 -0.55 8.46 7.68 3n6wA1 SER 254 HA -0.18 0.18 0.98 -0.75 4.49 4.71 3n6wA1 SER 254 HB2 -0.05 -0.12 0.13 -0.04 3.95 3.87 3n6wA1 SER 254 HB3 -0.08 0.00 -0.07 -0.04 3.93 3.74 3n6wA1 THR 255 H -0.10 0.28 0.09 -0.55 8.28 8.00 3n6wA1 THR 255 HA -0.01 0.08 0.72 -0.75 4.39 4.43 3n6wA1 THR 255 HB 0.15 -0.02 0.13 -0.04 4.32 4.54 3n6wA1 THR 255 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 3n6wA1 PHE 256 H 0.19 0.15 0.13 -0.55 8.34 8.26 3n6wA1 PHE 256 HA 0.04 0.14 0.33 -0.75 4.62 4.37 3n6wA1 PHE 256 HB2 -0.02 -0.00 0.11 -0.04 3.15 3.20 3n6wA1 PHE 256 HB3 -0.01 -0.05 -0.15 -0.04 3.06 2.82 3n6wA1 PHE 256 HD2 -0.00 -0.01 -0.22 -0.04 7.28 7.01 3n6wA1 PHE 256 HE2 0.00 0.03 -0.05 -0.04 7.38 7.32 3n6wA1 PHE 256 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 3n6wA1 VAL 257 H 0.14 0.87 0.31 -0.55 8.24 9.01 3n6wA1 VAL 257 HA -0.04 0.06 0.81 -0.75 4.13 4.21 3n6wA1 VAL 257 HB 0.02 0.11 0.15 -0.04 2.12 2.36 3n6wA1 VAL 257 HG13 -0.69 0.01 -0.10 -0.04 0.97 0.15 3n6wA1 VAL 257 HG23 -0.07 0.03 -0.05 -0.04 0.95 0.82 3n6wA1 ASP 258 H -0.13 0.16 0.21 -0.55 8.40 8.09 3n6wA1 ASP 258 HA -0.04 0.22 0.84 -0.75 4.63 4.90 3n6wA1 ASP 258 HB2 -0.08 0.23 0.22 -0.04 2.71 3.05 3n6wA1 ASP 258 HB3 -0.05 -0.05 -0.00 -0.04 2.70 2.56 3n6wA1 PHE 259 H 0.12 0.77 0.41 -0.55 8.34 9.09 3n6wA1 PHE 259 HA 0.01 0.24 0.84 -0.75 4.62 4.96 3n6wA1 PHE 259 HB2 0.06 0.10 -0.17 -0.04 3.15 3.09 3n6wA1 PHE 259 HB3 0.05 -0.13 -0.30 -0.04 3.06 2.64 3n6wA1 PHE 259 HD2 0.07 0.00 -0.29 -0.04 7.28 7.01 3n6wA1 PHE 259 HE2 0.07 0.01 -0.11 -0.04 7.38 7.31 3n6wA1 PHE 259 HZ 0.27 0.07 -0.03 -0.04 7.32 7.58 3n6wA1 THR 260 H 0.16 0.76 0.23 -0.55 8.28 8.87 3n6wA1 THR 260 HA 0.11 0.00 1.08 -0.75 4.39 4.82 3n6wA1 THR 260 HB 0.04 0.00 0.03 -0.04 4.32 4.35 3n6wA1 THR 260 HG23 0.04 -0.03 -0.19 -0.04 1.22 1.01 3n6wA1 ASP 261 H 0.16 0.88 0.26 -0.55 8.40 9.16 3n6wA1 ASP 261 HA 0.16 0.18 0.85 -0.75 4.63 5.07 3n6wA1 ASP 261 HB2 0.22 -0.05 -0.10 -0.04 2.71 2.74 3n6wA1 ASP 261 HB3 0.29 -0.05 0.13 -0.04 2.70 3.03 3n6wA1 ILE 262 H 0.05 0.30 0.10 -0.55 8.25 8.14 3n6wA1 ILE 262 HA -0.17 0.25 0.99 -0.75 4.18 4.50 3n6wA1 ILE 262 HB -0.06 0.01 0.11 -0.04 1.89 1.91 3n6wA1 ILE 262 HG12 -0.01 0.00 0.02 -0.04 1.49 1.46 3n6wA1 ILE 262 HG13 0.03 -0.12 -0.33 -0.04 1.21 0.75 3n6wA1 ILE 262 HG23 -0.14 0.03 -0.01 -0.04 0.93 0.77 3n6wA1 ILE 262 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 3n6wA1 GLY 263 H -1.12 0.51 0.31 -0.55 8.43 7.58 3n6wA1 GLY 263 HA2 -0.34 0.08 0.37 -0.51 4.01 3.61 3n6wA1 GLY 263 HA3 -0.49 0.07 0.43 -0.51 4.01 3.50 3n6wA1 VAL 264 H -0.16 0.29 0.17 -0.55 8.24 7.98 3n6wA1 VAL 264 HA -0.11 0.31 0.86 -0.75 4.13 4.44 3n6wA1 VAL 264 HB -0.11 0.03 -0.12 -0.04 2.12 1.88 3n6wA1 VAL 264 HG13 -0.06 0.00 0.01 -0.04 0.97 0.88 3n6wA1 VAL 264 HG23 -0.03 -0.03 -0.31 -0.04 0.95 0.54 3n6wA1 ASP 265 H 0.19 0.66 0.03 -0.55 8.40 8.73 3n6wA1 ASP 265 HA -0.08 0.12 0.58 -0.75 4.63 4.50 3n6wA1 ASP 265 HB2 0.27 0.11 -0.08 -0.04 2.71 2.96 3n6wA1 ASP 265 HB3 0.18 -0.02 0.14 -0.04 2.70 2.96 3n6wA1 TYR 266 H -0.28 0.18 -0.01 -0.55 8.29 7.64 3n6wA1 TYR 266 HA 0.04 0.03 0.36 -0.75 4.56 4.23 3n6wA1 TYR 266 HB2 -0.01 0.18 0.17 -0.04 3.06 3.36 3n6wA1 TYR 266 HB3 0.01 0.01 0.10 -0.04 2.98 3.06 3n6wA1 TYR 266 HD2 -0.06 0.03 -0.08 -0.04 7.15 7.00 3n6wA1 TYR 266 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.70 3n6wA1 CYS 267 H 0.14 0.43 -0.65 -0.55 8.50 7.88 3n6wA1 CYS 267 HA 0.05 0.13 0.42 -0.75 4.58 4.42 3n6wA1 CYS 267 HB2 0.04 -0.01 0.16 -0.04 2.97 3.13 3n6wA1 CYS 267 HB3 0.09 0.04 -0.04 -0.04 2.97 3.03 3n6wA1 ASP 268 H -0.01 0.13 0.13 -0.55 8.40 8.10 3n6wA1 ASP 268 HA -0.15 0.19 0.81 -0.75 4.63 4.72 3n6wA1 ASP 268 HB2 -0.04 -0.03 0.14 -0.04 2.71 2.73 3n6wA1 ASP 268 HB3 -0.10 0.06 0.00 -0.04 2.70 2.62 3n6wA1 PHE 269 H -0.52 0.68 0.41 -0.55 8.34 8.35 3n6wA1 PHE 269 HA -0.22 0.16 0.77 -0.75 4.62 4.57 3n6wA1 PHE 269 HB2 -0.51 -0.03 0.02 -0.04 3.15 2.59 3n6wA1 PHE 269 HB3 -1.12 0.06 -0.21 -0.04 3.06 1.76 3n6wA1 PHE 269 HD2 -0.15 0.10 -0.21 -0.04 7.28 6.98 3n6wA1 PHE 269 HE2 0.04 0.01 -0.52 -0.04 7.38 6.87 3n6wA1 PHE 269 HZ 0.08 0.07 -0.31 -0.04 7.32 7.13 3n6wA1 SER 270 H 0.12 0.22 0.01 -0.55 8.46 8.27 3n6wA1 SER 270 HA 0.06 0.14 0.74 -0.75 4.49 4.68 3n6wA1 SER 270 HB2 -0.01 0.02 -0.08 -0.04 3.95 3.84 3n6wA1 SER 270 HB3 0.04 -0.01 0.15 -0.04 3.93 4.07 3n6wA1 VAL 271 H 0.30 0.81 0.21 -0.55 8.24 9.01 3n6wA1 VAL 271 HA 0.19 0.13 0.85 -0.75 4.13 4.55 3n6wA1 VAL 271 HB 0.26 0.01 0.12 -0.04 2.12 2.47 3n6wA1 VAL 271 HG13 0.15 0.03 -0.27 -0.04 0.97 0.83 3n6wA1 VAL 271 HG23 0.33 -0.02 -0.05 -0.04 0.95 1.17 3n6wA1 GLN 272 H 0.14 0.24 0.24 -0.55 8.47 8.55 3n6wA1 GLN 272 HA 0.09 0.30 1.09 -0.75 4.36 5.09 3n6wA1 GLN 272 HB2 0.08 -0.02 0.02 -0.04 2.15 2.18 3n6wA1 GLN 272 HB3 0.05 0.04 0.05 -0.04 2.02 2.12 3n6wA1 GLN 272 HG2 0.09 0.09 -0.49 -0.04 2.40 2.04 3n6wA1 GLN 272 HG3 0.08 0.04 -0.52 -0.04 2.39 1.95 3n6wA1 GLN 272 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.87 3n6wA1 GLN 272 HE22 0.04 -0.01 -0.15 -0.04 7.69 7.54 3n6wA1 SER 273 H 0.02 0.57 0.41 -0.55 8.46 8.91 3n6wA1 SER 273 HA -0.28 0.00 0.62 -0.75 4.49 4.07 3n6wA1 SER 273 HB2 -0.30 0.00 -0.27 -0.04 3.95 3.34 3n6wA1 SER 273 HB3 -0.96 0.00 -0.03 -0.04 3.93 2.90 3n6wA1 LYS 274 H -0.25 0.22 0.17 -0.55 8.42 8.01 3n6wA1 LYS 274 HA 0.06 0.38 0.86 -0.75 4.32 4.86 3n6wA1 LYS 274 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.83 3n6wA1 LYS 274 HB3 0.17 0.01 -0.15 -0.04 1.79 1.79 3n6wA1 LYS 274 HG2 0.02 0.02 -0.22 -0.04 1.46 1.24 3n6wA1 LYS 274 HG3 -0.02 -0.10 -0.32 -0.04 1.46 0.99 3n6wA1 LYS 274 HD2 -0.04 -0.03 -0.08 -0.04 1.69 1.49 3n6wA1 LYS 274 HD3 -0.12 0.01 -0.06 -0.04 1.68 1.47 3n6wA1 LYS 274 HE2 0.02 0.06 -0.13 -0.04 2.99 2.90 3n6wA1 LYS 274 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.81 3n6wA1 HIS 275 H 0.33 0.69 0.26 -0.55 8.41 9.14 3n6wA1 HIS 275 HA 0.19 0.12 0.72 -0.75 4.63 4.91 3n6wA1 HIS 275 HB2 0.26 -0.04 -0.09 -0.04 3.26 3.35 3n6wA1 HIS 275 HB3 0.02 0.21 -0.09 -0.04 3.20 3.29 3n6wA1 HIS 275 HD2 -0.12 0.01 -0.16 -0.04 6.97 6.66 3n6wA1 HIS 275 HE1 -0.04 0.24 0.10 -0.04 7.75 8.00 3n6wA1 LYS 276 H -0.17 0.12 0.03 -0.55 8.42 7.85 3n6wA1 LYS 276 HA -0.17 0.35 0.79 -0.75 4.32 4.54 3n6wA1 LYS 276 HB2 -0.29 -0.07 -0.05 -0.04 1.87 1.42 3n6wA1 LYS 276 HB3 -0.28 0.18 -0.10 -0.04 1.79 1.55 3n6wA1 LYS 276 HG2 -0.61 -0.04 -0.67 -0.04 1.46 0.10 3n6wA1 LYS 276 HG3 -1.53 -0.17 -0.28 -0.04 1.46 -0.56 3n6wA1 LYS 276 HD2 -0.35 0.43 -0.09 -0.04 1.69 1.64 3n6wA1 LYS 276 HD3 -0.64 -0.03 -0.13 -0.04 1.68 0.84 3n6wA1 LYS 276 HE2 -0.49 -0.08 -0.03 -0.04 2.99 2.34 3n6wA1 LYS 276 HE3 -0.27 -0.03 0.03 -0.04 2.99 2.67 3n6wA1 ILE 277 H 0.01 0.22 0.21 -0.55 8.25 8.14 3n6wA1 ILE 277 HA 0.10 0.21 0.52 -0.75 4.18 4.25 3n6wA1 ILE 277 HB -0.11 0.01 0.19 -0.04 1.89 1.93 3n6wA1 ILE 277 HG12 0.49 0.15 0.13 -0.04 1.49 2.22 3n6wA1 ILE 277 HG13 0.31 0.02 0.10 -0.04 1.21 1.60 3n6wA1 ILE 277 HG23 -0.24 -0.02 -0.15 -0.04 0.93 0.48 3n6wA1 ILE 277 HD13 0.16 -0.03 0.02 -0.04 0.88 0.99 3n6wA1 ILE 278 H -0.24 0.53 -0.13 -0.55 8.25 7.86 3n6wA1 ILE 278 HA -0.18 0.17 0.93 -0.75 4.18 4.34 3n6wA1 ILE 278 HB -0.49 -0.02 -0.19 -0.04 1.89 1.15 3n6wA1 ILE 278 HG12 -0.43 0.05 -0.14 -0.04 1.49 0.93 3n6wA1 ILE 278 HG13 -0.61 -0.08 -0.26 -0.04 1.21 0.22 3n6wA1 ILE 278 HG23 -0.30 -0.01 -0.18 -0.04 0.93 0.41 3n6wA1 ILE 278 HD13 -0.54 -0.01 -0.07 -0.04 0.88 0.23 3n6wA1 GLU 279 H -0.13 0.68 0.24 -0.55 8.60 8.85 3n6wA1 GLU 279 HA -0.16 0.12 0.77 -0.75 4.29 4.25 3n6wA1 GLU 279 HB2 -0.15 0.13 -0.01 -0.04 2.09 2.02 3n6wA1 GLU 279 HB3 -0.15 -0.12 0.19 -0.04 1.99 1.87 3n6wA1 GLU 279 HG2 -0.11 0.03 -0.10 -0.04 2.34 2.12 3n6wA1 GLU 279 HG3 -0.10 -0.03 0.05 -0.04 2.34 2.22 3n6wA1 LEU 280 H -0.12 0.24 0.22 -0.55 8.37 8.15 3n6wA1 LEU 280 HA -0.09 0.19 0.73 -0.75 4.35 4.42 3n6wA1 LEU 280 HB2 -0.07 0.02 0.03 -0.04 1.64 1.57 3n6wA1 LEU 280 HB3 -0.03 -0.08 -0.12 -0.04 1.64 1.37 3n6wA1 LEU 280 HG -0.18 0.10 -0.13 -0.04 1.64 1.40 3n6wA1 LEU 280 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 3n6wA1 LEU 280 HD23 0.01 0.01 -0.44 -0.04 0.89 0.44 3n6wA1 ASP 281 H -0.06 0.62 0.22 -0.55 8.40 8.63 3n6wA1 ASP 281 HA -0.04 0.21 0.81 -0.75 4.63 4.85 3n6wA1 ASP 281 HB2 -0.04 -0.08 0.19 -0.04 2.71 2.73 3n6wA1 ASP 281 HB3 -0.06 0.12 0.09 -0.04 2.70 2.81 3n6wA1 ASP 282 H -0.03 0.17 0.14 -0.55 8.40 8.14 3n6wA1 ASP 282 HA -0.02 0.14 0.36 -0.75 4.63 4.37 3n6wA1 ASP 282 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.75 3n6wA1 ASP 282 HB3 -0.02 0.03 0.03 -0.04 2.70 2.70 3n6wA1 LYS 283 H -0.03 0.02 -0.34 -0.55 8.42 7.52 3n6wA1 LYS 283 HA -0.02 0.21 0.71 -0.75 4.32 4.46 3n6wA1 LYS 283 HB2 -0.03 -0.03 -0.00 -0.04 1.87 1.76 3n6wA1 LYS 283 HB3 -0.02 0.05 0.12 -0.04 1.79 1.89 3n6wA1 LYS 283 HG2 -0.02 0.05 -0.10 -0.04 1.46 1.35 3n6wA1 LYS 283 HG3 -0.03 -0.07 -0.04 -0.04 1.46 1.28 3n6wA1 LYS 283 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 3n6wA1 LYS 283 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.63 3n6wA1 LYS 283 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 3n6wA1 LYS 283 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 3n6wA1 GLY 284 H -0.02 0.51 -0.39 -0.55 8.43 7.99 3n6wA1 GLY 284 HA2 0.01 0.08 0.22 -0.51 4.01 3.81 3n6wA1 GLY 284 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 3n6wA1 GLN 285 H -0.04 -0.08 -0.33 -0.55 8.47 7.48 3n6wA1 GLN 285 HA -0.04 0.16 0.72 -0.75 4.36 4.45 3n6wA1 GLN 285 HB2 -0.07 -0.13 -0.01 -0.04 2.15 1.90 3n6wA1 GLN 285 HB3 -0.09 0.15 -0.05 -0.04 2.02 1.98 3n6wA1 GLN 285 HG2 -0.04 -0.06 -0.16 -0.04 2.40 2.11 3n6wA1 GLN 285 HG3 -0.05 0.03 -0.05 -0.04 2.39 2.28 3n6wA1 GLN 285 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.90 3n6wA1 GLN 285 HE22 -0.04 0.04 -0.01 -0.04 7.69 7.64 3n6wA1 VAL 286 H -0.11 0.14 0.10 -0.55 8.24 7.82 3n6wA1 VAL 286 HA -0.14 0.17 0.49 -0.75 4.13 3.89 3n6wA1 VAL 286 HB -0.46 -0.03 0.09 -0.04 2.12 1.68 3n6wA1 VAL 286 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 3n6wA1 VAL 286 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.93 3n6wA1 VAL 287 H -0.14 0.65 0.40 -0.55 8.24 8.60 3n6wA1 VAL 287 HA -0.14 0.21 0.96 -0.75 4.13 4.40 3n6wA1 VAL 287 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 3n6wA1 VAL 287 HG13 -0.07 -0.00 -0.13 -0.04 0.97 0.73 3n6wA1 VAL 287 HG23 -0.10 0.01 -0.18 -0.04 0.95 0.63 3n6wA1 ARG 288 H -0.06 0.31 0.26 -0.55 8.46 8.41 3n6wA1 ARG 288 HA 0.24 0.30 0.66 -0.75 4.34 4.79 3n6wA1 ARG 288 HB2 -0.51 0.01 -0.20 -0.04 1.90 1.16 3n6wA1 ARG 288 HB3 -0.35 -0.09 -0.04 -0.04 1.80 1.28 3n6wA1 ARG 288 HG2 -0.33 0.08 -0.26 -0.04 1.67 1.11 3n6wA1 ARG 288 HG3 -0.24 0.02 0.23 -0.04 1.67 1.64 3n6wA1 ARG 288 HD2 -1.00 0.04 -0.05 -0.04 3.22 2.17 3n6wA1 ARG 288 HD3 -2.69 -0.07 -0.02 -0.04 3.22 0.40 3n6wA1 ILE 289 H 0.16 0.71 0.29 -0.55 8.25 8.86 3n6wA1 ILE 289 HA 0.01 0.32 0.97 -0.75 4.18 4.72 3n6wA1 ILE 289 HB 0.16 0.07 0.03 -0.04 1.89 2.11 3n6wA1 ILE 289 HG12 0.29 -0.06 -0.05 -0.04 1.49 1.63 3n6wA1 ILE 289 HG13 0.12 0.03 0.01 -0.04 1.21 1.33 3n6wA1 ILE 289 HG23 0.23 -0.03 -0.19 -0.04 0.93 0.91 3n6wA1 ILE 289 HD13 0.34 0.01 -0.20 -0.04 0.88 1.00 3n6wA1 ASN 290 H -0.03 0.62 0.16 -0.55 8.53 8.73 3n6wA1 ASN 290 HA -0.21 0.14 0.79 -0.75 4.76 4.73 3n6wA1 ASN 290 HB2 -0.13 0.06 0.05 -0.04 2.88 2.82 3n6wA1 ASN 290 HB3 -0.54 -0.05 -0.04 -0.04 2.79 2.12 3n6wA1 ASN 290 HD21 -0.30 -0.08 -0.14 -0.04 7.03 6.46 3n6wA1 ASN 290 HD22 -0.16 0.49 -0.05 -0.04 7.74 7.98 3n6wA1 PHE 291 H 0.01 0.20 -0.09 -0.55 8.34 7.91 3n6wA1 PHE 291 HA -0.00 0.11 0.58 -0.75 4.62 4.56 3n6wA1 PHE 291 HB2 0.17 0.14 -0.22 -0.04 3.15 3.19 3n6wA1 PHE 291 HB3 0.16 -0.02 -0.05 -0.04 3.06 3.11 3n6wA1 PHE 291 HD2 0.25 0.06 -0.05 -0.04 7.28 7.50 3n6wA1 PHE 291 HE2 0.14 0.05 -0.06 -0.04 7.38 7.48 3n6wA1 PHE 291 HZ 0.11 -0.00 -0.03 -0.04 7.32 7.36 3n6wA1 ASN 292 H -0.20 0.25 -0.01 -0.55 8.53 8.03 3n6wA1 ASN 292 HA -0.41 0.21 0.62 -0.75 4.76 4.42 3n6wA1 ASN 292 HB2 -0.13 0.31 0.08 -0.04 2.88 3.09 3n6wA1 ASN 292 HB3 -0.12 -0.11 0.14 -0.04 2.79 2.65 3n6wA1 ASN 292 HD21 -0.40 0.02 0.02 -0.04 7.03 6.62 3n6wA1 ASN 292 HD22 -0.18 0.04 0.09 -0.04 7.74 7.64 3n6wA1 ASN 293 H -0.61 0.31 0.06 -0.55 8.53 7.75 3n6wA1 ASN 293 HA -0.14 0.09 0.36 -0.75 4.76 4.32 3n6wA1 ASN 293 HB2 -0.01 0.06 0.10 -0.04 2.88 2.98 3n6wA1 ASN 293 HB3 -0.02 0.03 0.01 -0.04 2.79 2.77 3n6wA1 ASN 293 HD21 0.13 -0.00 -0.02 -0.04 7.03 7.09 3n6wA1 ASN 293 HD22 0.08 0.01 -0.07 -0.04 7.74 7.72 3n6wA1 ALA 294 H -0.14 0.07 -0.18 -0.55 8.40 7.60 3n6wA1 ALA 294 HA -0.03 0.11 0.43 -0.75 4.34 4.09 3n6wA1 ALA 294 HB3 -0.09 0.00 0.05 -0.04 1.41 1.34 3n6wA1 THR 295 H -0.02 0.18 -0.38 -0.55 8.28 7.51 3n6wA1 THR 295 HA 0.06 0.19 0.48 -0.75 4.39 4.36 3n6wA1 THR 295 HB 0.10 0.08 0.05 -0.04 4.32 4.52 3n6wA1 THR 295 HG23 0.21 -0.02 -0.15 -0.04 1.22 1.22 3n6wA1 ARG 296 H 0.06 0.21 -0.12 -0.55 8.46 8.05 3n6wA1 ARG 296 HA -0.44 0.05 0.59 -0.75 4.34 3.79 3n6wA1 ARG 296 HB2 0.03 -0.08 0.08 -0.04 1.90 1.88 3n6wA1 ARG 296 HB3 -0.02 0.10 0.15 -0.04 1.80 1.99 3n6wA1 ARG 296 HG2 -0.26 0.16 -0.12 -0.04 1.67 1.41 3n6wA1 ARG 296 HG3 -0.56 0.02 0.04 -0.04 1.67 1.13 3n6wA1 ARG 296 HD2 -0.19 -0.03 -0.03 -0.04 3.22 2.92 3n6wA1 ARG 296 HD3 0.16 -0.04 -0.02 -0.04 3.22 3.27 3n6wA1 ASP 297 H -0.27 0.68 0.34 -0.55 8.40 8.61 3n6wA1 ASP 297 HA -0.04 0.02 0.25 -0.75 4.63 4.11 3n6wA1 ASP 297 HB2 -0.07 -0.01 -0.11 -0.04 2.71 2.47 3n6wA1 ASP 297 HB3 -0.08 0.23 0.09 -0.04 2.70 2.89 3n6wA1 THR 298 H -0.01 0.06 0.16 -0.55 8.28 7.94 3n6wA1 THR 298 HA 0.00 0.18 0.67 -0.75 4.39 4.48 3n6wA1 THR 298 HB 0.02 -0.01 0.06 -0.04 4.32 4.35 3n6wA1 THR 298 HG23 0.01 0.02 0.05 -0.04 1.22 1.25 3n6wA1 ILE 299 H -0.01 -0.03 -0.04 -0.55 8.25 7.63 3n6wA1 ILE 299 HA 0.04 0.06 0.51 -0.75 4.18 4.04 3n6wA1 ILE 299 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 3n6wA1 ILE 299 HG12 0.01 0.04 -0.01 -0.04 1.49 1.49 3n6wA1 ILE 299 HG13 0.01 -0.08 0.01 -0.04 1.21 1.11 3n6wA1 ILE 299 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.74 3n6wA1 ILE 299 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 3n6wA1 PHE 300 H 0.11 0.21 0.08 -0.55 8.34 8.19 3n6wA1 PHE 300 HA -0.14 0.09 0.82 -0.75 4.62 4.64 3n6wA1 PHE 300 HB2 -0.09 0.15 -0.26 -0.04 3.15 2.92 3n6wA1 PHE 300 HB3 -0.06 -0.04 0.12 -0.04 3.06 3.04 3n6wA1 PHE 300 HD2 -0.15 -0.05 0.02 -0.04 7.28 7.06 3n6wA1 PHE 300 HE2 -0.47 0.04 -0.10 -0.04 7.38 6.81 3n6wA1 PHE 300 HZ -1.76 -0.00 -0.10 -0.04 7.32 5.42 3n6wA1 ASP 301 H 0.09 0.22 0.02 -0.55 8.40 8.18 3n6wA1 ASP 301 HA -0.08 0.10 0.47 -0.75 4.63 4.37 3n6wA1 ASP 301 HB2 -0.01 -0.04 0.00 -0.04 2.71 2.62 3n6wA1 ASP 301 HB3 -0.01 0.07 0.16 -0.04 2.70 2.87 3n6wA1 VAL 302 H -0.35 0.49 -0.02 -0.55 8.24 7.81 3n6wA1 VAL 302 HA -0.20 0.18 0.70 -0.75 4.13 4.05 3n6wA1 VAL 302 HB -0.33 0.00 0.01 -0.04 2.12 1.77 3n6wA1 VAL 302 HG13 -0.44 0.00 -0.19 -0.04 0.97 0.31 3n6wA1 VAL 302 HG23 -1.09 -0.00 -0.25 -0.04 0.95 -0.44 3n6wA1 PRO 303 HA -0.08 0.07 0.52 -0.51 4.44 4.44 3n6wA1 PRO 303 HB2 -0.06 -0.10 0.03 -0.04 2.28 2.11 3n6wA1 PRO 303 HB3 -0.05 0.04 0.13 -0.04 2.02 2.10 3n6wA1 PRO 303 HG2 -0.05 0.07 0.09 -0.04 2.03 2.09 3n6wA1 PRO 303 HG3 -0.06 0.08 0.09 -0.04 2.03 2.10 3n6wA1 PRO 303 HD2 -0.12 0.11 0.21 -0.04 3.68 3.84 3n6wA1 PRO 303 HD3 -0.10 0.20 0.16 -0.04 3.65 3.87 3n6wA1 VAL 304 H -0.05 0.15 0.21 -0.55 8.24 8.00 3n6wA1 VAL 304 HA -0.04 0.15 0.34 -0.75 4.13 3.83 3n6wA1 VAL 304 HB -0.02 0.05 0.19 -0.04 2.12 2.29 3n6wA1 VAL 304 HG13 -0.01 0.00 0.03 -0.04 0.97 0.95 3n6wA1 VAL 304 HG23 0.00 0.01 0.05 -0.04 0.95 0.98 3n6wA1 GLU 305 H -0.03 0.07 -0.23 -0.55 8.60 7.87 3n6wA1 GLU 305 HA 0.01 0.08 0.38 -0.75 4.29 4.01 3n6wA1 GLU 305 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 3n6wA1 GLU 305 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 3n6wA1 GLU 305 HG2 -0.01 0.08 -0.27 -0.04 2.34 2.10 3n6wA1 GLU 305 HG3 -0.01 0.04 -0.06 -0.04 2.34 2.27 3n6wA1 ARG 306 H -0.05 0.38 -0.35 -0.55 8.46 7.89 3n6wA1 ARG 306 HA 0.01 0.09 0.52 -0.75 4.34 4.20 3n6wA1 ARG 306 HB2 -0.14 0.18 0.00 -0.04 1.90 1.90 3n6wA1 ARG 306 HB3 -0.06 -0.00 0.06 -0.04 1.80 1.75 3n6wA1 ARG 306 HG2 -0.04 -0.13 -0.03 -0.04 1.67 1.43 3n6wA1 ARG 306 HG3 -0.07 0.03 0.04 -0.04 1.67 1.62 3n6wA1 ARG 306 HD2 -0.01 0.04 0.00 -0.04 3.22 3.21 3n6wA1 ARG 306 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 3n6wA1 VAL 307 H 0.02 0.37 -0.39 -0.55 8.24 7.68 3n6wA1 VAL 307 HA 0.16 0.07 0.20 -0.75 4.13 3.81 3n6wA1 VAL 307 HB 0.12 0.06 0.18 -0.04 2.12 2.44 3n6wA1 VAL 307 HG13 0.45 -0.01 -0.11 -0.04 0.97 1.27 3n6wA1 VAL 307 HG23 -0.09 0.01 -0.02 -0.04 0.95 0.81 3n6wA1 GLN 308 H 0.14 0.19 0.03 -0.55 8.47 8.28 3n6wA1 GLN 308 HA 0.28 0.05 0.44 -0.75 4.36 4.37 3n6wA1 GLN 308 HB2 0.09 0.01 0.12 -0.04 2.15 2.33 3n6wA1 GLN 308 HB3 0.08 0.07 0.09 -0.04 2.02 2.22 3n6wA1 GLN 308 HG2 0.07 -0.01 0.06 -0.04 2.40 2.48 3n6wA1 GLN 308 HG3 0.05 0.02 0.02 -0.04 2.39 2.43 3n6wA1 GLN 308 HE21 0.04 0.00 -0.05 -0.04 6.97 6.93 3n6wA1 GLN 308 HE22 0.05 0.02 -0.02 -0.04 7.69 7.70 3n6wA1 PRO 309 HA 0.07 0.03 0.50 -0.51 4.44 4.53 3n6wA1 PRO 309 HB2 0.07 0.11 -0.05 -0.04 2.28 2.38 3n6wA1 PRO 309 HB3 0.05 -0.01 0.05 -0.04 2.02 2.06 3n6wA1 PRO 309 HG2 0.04 0.11 0.06 -0.04 2.03 2.20 3n6wA1 PRO 309 HG3 0.05 -0.01 0.01 -0.04 2.03 2.04 3n6wA1 PRO 309 HD2 0.09 0.09 -0.43 -0.04 3.68 3.39 3n6wA1 PRO 309 HD3 0.08 0.02 0.05 -0.04 3.65 3.76 3n6wA1 PHE 310 H 0.27 0.46 -0.30 -0.55 8.34 8.21 3n6wA1 PHE 310 HA -0.00 0.01 0.54 -0.75 4.62 4.41 3n6wA1 PHE 310 HB2 0.09 0.04 0.10 -0.04 3.15 3.33 3n6wA1 PHE 310 HB3 0.14 0.19 0.20 -0.04 3.06 3.55 3n6wA1 PHE 310 HD2 -0.35 0.02 -0.11 -0.04 7.28 6.80 3n6wA1 PHE 310 HE2 -0.42 0.03 -0.05 -0.04 7.38 6.90 3n6wA1 PHE 310 HZ -0.25 0.01 -0.03 -0.04 7.32 7.01 3n6wA1 TYR 311 H 0.38 0.49 -0.04 -0.55 8.29 8.56 3n6wA1 TYR 311 HA -0.15 0.03 0.44 -0.75 4.56 4.14 3n6wA1 TYR 311 HB2 0.10 0.08 0.18 -0.04 3.06 3.38 3n6wA1 TYR 311 HB3 0.04 -0.04 -0.00 -0.04 2.98 2.94 3n6wA1 TYR 311 HD2 0.16 0.05 -0.03 -0.04 7.15 7.30 3n6wA1 TYR 311 HE2 0.16 -0.00 -0.03 -0.04 6.85 6.93 3n6wA1 ALA 312 H 0.11 0.55 -0.11 -0.55 8.40 8.41 3n6wA1 ALA 312 HA 0.03 0.01 0.47 -0.75 4.34 4.10 3n6wA1 ALA 312 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 3n6wA1 ALA 313 H -0.08 0.55 -0.21 -0.55 8.40 8.11 3n6wA1 ALA 313 HA -0.06 -0.04 0.47 -0.75 4.34 3.95 3n6wA1 ALA 313 HB3 -0.16 0.06 0.19 -0.04 1.41 1.46 3n6wA1 LEU 314 H -0.40 0.62 -0.07 -0.55 8.37 7.98 3n6wA1 LEU 314 HA -0.26 0.01 0.42 -0.75 4.35 3.76 3n6wA1 LEU 314 HB2 -0.86 0.06 0.11 -0.04 1.64 0.90 3n6wA1 LEU 314 HB3 -0.29 0.08 0.16 -0.04 1.64 1.55 3n6wA1 LEU 314 HG -0.12 -0.03 -0.16 -0.04 1.64 1.29 3n6wA1 LEU 314 HD13 -0.56 -0.02 0.02 -0.04 0.93 0.33 3n6wA1 LEU 314 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 3n6wA1 LYS 315 H -0.05 0.69 -0.10 -0.55 8.42 8.40 3n6wA1 LYS 315 HA 0.01 -0.01 0.47 -0.75 4.32 4.03 3n6wA1 LYS 315 HB2 0.04 0.02 0.12 -0.04 1.87 2.01 3n6wA1 LYS 315 HB3 0.01 0.15 0.19 -0.04 1.79 2.11 3n6wA1 LYS 315 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.42 3n6wA1 LYS 315 HG3 0.01 -0.01 -0.16 -0.04 1.46 1.26 3n6wA1 LYS 315 HD2 0.02 -0.07 0.05 -0.04 1.69 1.65 3n6wA1 LYS 315 HD3 0.04 0.01 0.03 -0.04 1.68 1.71 3n6wA1 LYS 315 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3n6wA1 LYS 315 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 3n6wA1 GLU 316 H -0.02 0.50 -0.17 -0.55 8.60 8.37 3n6wA1 GLU 316 HA 0.00 -0.01 0.43 -0.75 4.29 3.95 3n6wA1 GLU 316 HB2 0.00 0.13 0.18 -0.04 2.09 2.35 3n6wA1 GLU 316 HB3 0.02 -0.04 0.01 -0.04 1.99 1.93 3n6wA1 GLU 316 HG2 0.00 -0.04 0.03 -0.04 2.34 2.30 3n6wA1 GLU 316 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 3n6wA1 PHE 317 H 0.08 0.53 -0.17 -0.55 8.34 8.23 3n6wA1 PHE 317 HA -0.09 0.00 0.44 -0.75 4.62 4.22 3n6wA1 PHE 317 HB2 -0.16 0.03 0.07 -0.04 3.15 3.05 3n6wA1 PHE 317 HB3 -0.23 0.15 0.18 -0.04 3.06 3.12 3n6wA1 PHE 317 HD2 -0.26 -0.00 -0.07 -0.04 7.28 6.91 3n6wA1 PHE 317 HE2 -0.13 -0.01 -0.14 -0.04 7.38 7.06 3n6wA1 PHE 317 HZ -0.05 0.03 -0.10 -0.04 7.32 7.15 3n6wA1 VAL 318 H -0.03 0.70 -0.02 -0.55 8.24 8.34 3n6wA1 VAL 318 HA -0.24 0.00 0.44 -0.75 4.13 3.57 3n6wA1 VAL 318 HB -0.00 0.07 0.12 -0.04 2.12 2.27 3n6wA1 VAL 318 HG13 0.08 -0.02 -0.09 -0.04 0.97 0.90 3n6wA1 VAL 318 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.90 3n6wA1 ASP 319 H -0.03 0.79 -0.05 -0.55 8.40 8.56 3n6wA1 ASP 319 HA -0.01 -0.01 0.44 -0.75 4.63 4.30 3n6wA1 ASP 319 HB2 -0.01 0.11 0.15 -0.04 2.71 2.92 3n6wA1 ASP 319 HB3 -0.01 -0.07 -0.03 -0.04 2.70 2.55 3n6wA1 LEU 320 H -0.08 0.51 -0.30 -0.55 8.37 7.95 3n6wA1 LEU 320 HA -0.06 -0.04 0.34 -0.75 4.35 3.83 3n6wA1 LEU 320 HB2 -0.04 0.13 0.14 -0.04 1.64 1.83 3n6wA1 LEU 320 HB3 -0.13 0.15 0.14 -0.04 1.64 1.76 3n6wA1 LEU 320 HG -0.09 -0.03 -0.06 -0.04 1.64 1.42 3n6wA1 LEU 320 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.82 3n6wA1 LEU 320 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 3n6wA1 MET 321 H -0.28 0.45 -0.15 -0.55 8.47 7.94 3n6wA1 MET 321 HA -0.37 -0.02 0.40 -0.75 4.52 3.77 3n6wA1 MET 321 HB2 -0.29 0.14 0.10 -0.04 2.15 2.06 3n6wA1 MET 321 HB3 -0.73 -0.08 -0.09 -0.04 2.03 1.09 3n6wA1 MET 321 HG2 -0.58 -0.08 -0.05 -0.04 2.63 1.88 3n6wA1 MET 321 HG3 -0.81 0.25 -0.01 -0.04 2.56 1.95 3n6wA1 MET 321 HE3 -0.19 0.01 -0.12 -0.04 2.10 1.77 3n6wA1 ASN 322 H -0.06 0.49 -0.28 -0.55 8.53 8.13 3n6wA1 ASN 322 HA 0.17 0.07 0.55 -0.75 4.76 4.79 3n6wA1 ASN 322 HB2 0.04 0.10 0.09 -0.04 2.88 3.07 3n6wA1 ASN 322 HB3 0.08 -0.09 0.08 -0.04 2.79 2.82 3n6wA1 ASN 322 HD21 0.18 -0.10 -0.07 -0.04 7.03 7.00 3n6wA1 ASN 322 HD22 0.08 0.19 -0.09 -0.04 7.74 7.88 3n6wA1 SER 323 H -0.05 0.35 -0.47 -0.55 8.46 7.75 3n6wA1 SER 323 HA 0.01 0.04 0.48 -0.75 4.49 4.27 3n6wA1 SER 323 HB2 -0.00 -0.11 0.12 -0.04 3.95 3.91 3n6wA1 SER 323 HB3 -0.02 0.17 0.13 -0.04 3.93 4.16 3n6wA1 LYS 324 H 0.02 0.12 0.20 -0.55 8.42 8.21 3n6wA1 LYS 324 HA 0.05 0.15 0.33 -0.75 4.32 4.09 3n6wA1 LYS 324 HB2 0.03 -0.02 0.19 -0.04 1.87 2.03 3n6wA1 LYS 324 HB3 0.03 -0.00 0.02 -0.04 1.79 1.80 3n6wA1 LYS 324 HG2 0.03 -0.02 0.05 -0.04 1.46 1.48 3n6wA1 LYS 324 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 3n6wA1 LYS 324 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 3n6wA1 LYS 324 HD3 0.05 0.05 0.04 -0.04 1.68 1.78 3n6wA1 LYS 324 HE2 0.04 0.06 -0.00 -0.04 2.99 3.05 3n6wA1 LYS 324 HE3 0.03 -0.04 0.06 -0.04 2.99 3.00 3n6wA1 GLU 325 H 0.02 0.05 -0.21 -0.55 8.60 7.91 3n6wA1 GLU 325 HA 0.05 0.07 0.49 -0.75 4.29 4.15 3n6wA1 GLU 325 HB2 0.01 0.02 0.03 -0.04 2.09 2.10 3n6wA1 GLU 325 HB3 0.02 0.01 0.06 -0.04 1.99 2.03 3n6wA1 GLU 325 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 3n6wA1 GLU 325 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 3n6wA1 SER 326 H 0.01 0.47 -0.38 -0.55 8.46 8.02 3n6wA1 SER 326 HA -0.02 0.02 0.74 -0.75 4.49 4.48 3n6wA1 SER 326 HB2 -0.09 0.28 0.12 -0.04 3.95 4.22 3n6wA1 SER 326 HB3 -0.17 -0.10 0.04 -0.04 3.93 3.66 3n6wA1 LYS 327 H 0.07 0.22 -0.00 -0.55 8.42 8.15 3n6wA1 LYS 327 HA 0.16 0.16 0.38 -0.75 4.32 4.27 3n6wA1 LYS 327 HB2 0.13 -0.05 0.00 -0.04 1.87 1.92 3n6wA1 LYS 327 HB3 0.25 -0.05 -0.08 -0.04 1.79 1.87 3n6wA1 LYS 327 HG2 0.07 0.16 -0.03 -0.04 1.46 1.62 3n6wA1 LYS 327 HG3 0.09 0.14 -0.16 -0.04 1.46 1.49 3n6wA1 LYS 327 HD2 0.43 -0.08 -0.12 -0.04 1.69 1.89 3n6wA1 LYS 327 HD3 0.37 -0.03 -0.05 -0.04 1.68 1.92 3n6wA1 LYS 327 HE2 0.11 -0.05 -0.09 -0.04 2.99 2.92 3n6wA1 LYS 327 HE3 0.11 -0.06 -0.07 -0.04 2.99 2.93 3n6wA1 PHE 328 H 0.43 0.71 0.41 -0.55 8.34 9.33 3n6wA1 PHE 328 HA 0.14 0.16 0.92 -0.75 4.62 5.09 3n6wA1 PHE 328 HB2 0.21 0.15 -0.02 -0.04 3.15 3.45 3n6wA1 PHE 328 HB3 0.23 -0.04 0.08 -0.04 3.06 3.29 3n6wA1 PHE 328 HD2 0.03 0.02 -0.07 -0.04 7.28 7.22 3n6wA1 PHE 328 HE2 -0.15 -0.02 -0.06 -0.04 7.38 7.11 3n6wA1 PHE 328 HZ -0.06 -0.12 -0.01 -0.04 7.32 7.09 3n6wA1 THR 329 H -0.58 0.23 0.19 -0.55 8.28 7.57 3n6wA1 THR 329 HA -0.12 0.34 1.08 -0.75 4.39 4.93 3n6wA1 THR 329 HB -0.18 -0.04 0.08 -0.04 4.32 4.13 3n6wA1 THR 329 HG23 -0.13 0.01 -0.11 -0.04 1.22 0.96 3n6wA1 PHE 330 H -0.27 0.71 0.32 -0.55 8.34 8.54 3n6wA1 PHE 330 HA -0.20 0.09 0.61 -0.75 4.62 4.38 3n6wA1 PHE 330 HB2 0.02 -0.03 0.08 -0.04 3.15 3.18 3n6wA1 PHE 330 HB3 -0.14 0.09 -0.27 -0.04 3.06 2.70 3n6wA1 PHE 330 HD2 0.05 0.07 -0.33 -0.04 7.28 7.03 3n6wA1 PHE 330 HE2 0.02 -0.02 -0.23 -0.04 7.38 7.11 3n6wA1 PHE 330 HZ -0.04 -0.02 -0.16 -0.04 7.32 7.05 3n6wA1 LYS 331 H 0.11 0.22 0.17 -0.55 8.42 8.37 3n6wA1 LYS 331 HA -0.20 0.12 0.97 -0.75 4.32 4.45 3n6wA1 LYS 331 HB2 -0.06 0.03 -0.02 -0.04 1.87 1.77 3n6wA1 LYS 331 HB3 0.00 -0.02 0.06 -0.04 1.79 1.78 3n6wA1 LYS 331 HG2 -0.03 0.09 -0.09 -0.04 1.46 1.38 3n6wA1 LYS 331 HG3 -0.07 0.06 0.12 -0.04 1.46 1.53 3n6wA1 LYS 331 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.62 3n6wA1 LYS 331 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 3n6wA1 LYS 331 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.90 3n6wA1 LYS 331 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 3n6wA1 MET 332 H -0.09 0.18 0.12 -0.55 8.47 8.14 3n6wA1 MET 332 HA 0.14 0.11 0.79 -0.75 4.52 4.81 3n6wA1 MET 332 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 3n6wA1 MET 332 HB3 0.05 0.02 -0.10 -0.04 2.03 1.96 3n6wA1 MET 332 HG2 0.30 0.02 -0.09 -0.04 2.63 2.82 3n6wA1 MET 332 HG3 0.09 0.01 -0.14 -0.04 2.56 2.48 3n6wA1 MET 332 HE3 0.10 -0.00 -0.19 -0.04 2.10 1.97 3n6wA1 ASN 333 H 0.06 0.15 0.15 -0.55 8.53 8.34 3n6wA1 ASN 333 HA 0.00 0.17 0.82 -0.75 4.76 5.01 3n6wA1 ASN 333 HB2 0.02 -0.02 0.03 -0.04 2.88 2.87 3n6wA1 ASN 333 HB3 0.01 0.05 0.09 -0.04 2.79 2.90 3n6wA1 ASN 333 HD21 0.02 0.01 -0.16 -0.04 7.03 6.85 3n6wA1 ASN 333 HD22 0.01 0.05 -0.14 -0.04 7.74 7.61 3n6wA1 PRO 334 HA -0.06 0.17 0.31 -0.51 4.44 4.35 3n6wA1 PRO 334 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.26 3n6wA1 PRO 334 HB3 -0.04 0.21 0.09 -0.04 2.02 2.23 3n6wA1 PRO 334 HG2 -0.02 0.04 0.11 -0.04 2.03 2.11 3n6wA1 PRO 334 HG3 -0.04 -0.10 0.02 -0.04 2.03 1.87 3n6wA1 PRO 334 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 3n6wA1 PRO 334 HD3 -0.02 0.12 0.19 -0.04 3.65 3.90 3n6wA1 GLY 335 H -0.02 0.57 0.27 -0.55 8.43 8.71 3n6wA1 GLY 335 HA2 0.10 0.24 0.12 -0.51 4.01 3.97 3n6wA1 GLY 335 HA3 -0.01 0.09 0.57 -0.51 4.01 4.16 3n6wA1 ASP 336 H 0.03 0.52 -0.14 -0.55 8.40 8.26 3n6wA1 ASP 336 HA 0.03 0.19 0.88 -0.75 4.63 4.98 3n6wA1 ASP 336 HB2 0.07 0.08 0.19 -0.04 2.71 3.01 3n6wA1 ASP 336 HB3 0.09 -0.02 -0.00 -0.04 2.70 2.73 3n6wA1 VAL 337 H 0.04 0.79 0.40 -0.55 8.24 8.91 3n6wA1 VAL 337 HA 0.13 0.29 0.97 -0.75 4.13 4.76 3n6wA1 VAL 337 HB 0.06 -0.06 0.17 -0.04 2.12 2.25 3n6wA1 VAL 337 HG13 0.13 -0.01 -0.24 -0.04 0.97 0.81 3n6wA1 VAL 337 HG23 -0.27 -0.01 -0.19 -0.04 0.95 0.44 3n6wA1 ILE 338 H 0.15 0.65 0.27 -0.55 8.25 8.78 3n6wA1 ILE 338 HA 0.14 0.22 1.05 -0.75 4.18 4.83 3n6wA1 ILE 338 HB 0.23 -0.05 0.07 -0.04 1.89 2.10 3n6wA1 ILE 338 HG12 0.17 -0.06 -0.11 -0.04 1.49 1.45 3n6wA1 ILE 338 HG13 0.33 0.01 -0.10 -0.04 1.21 1.41 3n6wA1 ILE 338 HG23 0.12 0.01 -0.18 -0.04 0.93 0.85 3n6wA1 ILE 338 HD13 0.06 0.01 -0.11 -0.04 0.88 0.79 3n6wA1 THR 339 H 0.21 0.74 0.40 -0.55 8.28 9.08 3n6wA1 THR 339 HA 0.08 0.00 1.18 -0.75 4.39 4.90 3n6wA1 THR 339 HB 0.21 0.00 0.09 -0.04 4.32 4.58 3n6wA1 THR 339 HG23 -0.07 -0.00 -0.12 -0.04 1.22 0.99 3n6wA1 PHE 340 H -0.22 0.57 0.37 -0.55 8.34 8.51 3n6wA1 PHE 340 HA -0.01 0.22 0.68 -0.75 4.62 4.77 3n6wA1 PHE 340 HB2 0.08 0.17 0.24 -0.04 3.15 3.60 3n6wA1 PHE 340 HB3 0.02 -0.01 -0.10 -0.04 3.06 2.94 3n6wA1 PHE 340 HD2 0.06 0.02 -0.34 -0.04 7.28 6.97 3n6wA1 PHE 340 HE2 0.01 0.02 -0.14 -0.04 7.38 7.22 3n6wA1 PHE 340 HZ -0.38 -0.00 -0.11 -0.04 7.32 6.78 3n6wA1 ASP 341 H 0.30 0.78 0.38 -0.55 8.40 9.31 3n6wA1 ASP 341 HA 0.07 0.15 0.78 -0.75 4.63 4.87 3n6wA1 ASP 341 HB2 0.40 0.11 0.21 -0.04 2.71 3.39 3n6wA1 ASP 341 HB3 0.25 -0.03 0.42 -0.04 2.70 3.30 3n6wA1 ASN 342 H -0.03 0.50 0.42 -0.55 8.53 8.87 3n6wA1 ASN 342 HA 0.35 0.08 0.56 -0.75 4.76 5.00 3n6wA1 ASN 342 HB2 0.04 -0.14 -0.01 -0.04 2.88 2.73 3n6wA1 ASN 342 HB3 0.12 0.27 -0.06 -0.04 2.79 3.08 3n6wA1 ASN 342 HD21 0.14 0.24 0.10 -0.04 7.03 7.48 3n6wA1 ASN 342 HD22 0.19 0.65 -0.02 -0.04 7.74 8.51 3n6wA1 TRP 343 H 0.45 0.07 -0.18 -0.55 7.97 7.77 3n6wA1 TRP 343 HA 0.10 0.22 0.81 -0.75 4.62 5.00 3n6wA1 TRP 343 HB2 0.27 -0.04 0.15 -0.04 3.23 3.57 3n6wA1 TRP 343 HB3 0.17 0.12 0.22 -0.04 3.23 3.71 3n6wA1 TRP 343 HD1 0.05 0.09 -0.35 -0.04 7.22 6.96 3n6wA1 TRP 343 HE1 -0.15 0.53 -0.31 -0.04 10.20 10.22 3n6wA1 TRP 343 HE3 0.01 0.17 0.06 -0.04 7.59 7.80 3n6wA1 TRP 343 HZ2 -0.54 -0.01 -0.04 -0.04 7.44 6.80 3n6wA1 TRP 343 HZ3 0.02 0.00 -0.00 -0.04 7.13 7.10 3n6wA1 TRP 343 HH2 0.26 -0.06 -0.00 -0.04 7.19 7.35 3n6wA1 ARG 344 H 0.23 0.26 -0.15 -0.55 8.46 8.25 3n6wA1 ARG 344 HA -0.30 0.12 0.71 -0.75 4.34 4.12 3n6wA1 ARG 344 HB2 -0.58 0.06 -0.04 -0.04 1.90 1.30 3n6wA1 ARG 344 HB3 -0.09 0.06 0.22 -0.04 1.80 1.94 3n6wA1 ARG 344 HG2 -0.43 -0.09 -0.17 -0.04 1.67 0.94 3n6wA1 ARG 344 HG3 -1.89 -0.15 0.01 -0.04 1.67 -0.39 3n6wA1 ARG 344 HD2 -0.53 0.08 -0.05 -0.04 3.22 2.69 3n6wA1 ARG 344 HD3 -0.10 0.05 -0.02 -0.04 3.22 3.11 3n6wA1 LEU 345 H 0.18 0.50 0.34 -0.55 8.37 8.84 3n6wA1 LEU 345 HA 0.02 0.06 0.91 -0.75 4.35 4.58 3n6wA1 LEU 345 HB2 0.30 -0.04 0.05 -0.04 1.64 1.91 3n6wA1 LEU 345 HB3 0.19 0.08 0.11 -0.04 1.64 1.97 3n6wA1 LEU 345 HG 0.33 0.03 0.18 -0.04 1.64 2.14 3n6wA1 LEU 345 HD13 0.18 -0.02 -0.09 -0.04 0.93 0.96 3n6wA1 LEU 345 HD23 0.31 -0.03 0.02 -0.04 0.89 1.15 3n6wA1 LEU 346 H 0.04 0.31 0.35 -0.55 8.37 8.53 3n6wA1 LEU 346 HA 0.14 0.33 0.64 -0.75 4.35 4.71 3n6wA1 LEU 346 HB2 -0.02 -0.06 0.00 -0.04 1.64 1.51 3n6wA1 LEU 346 HB3 0.16 -0.07 -0.11 -0.04 1.64 1.59 3n6wA1 LEU 346 HG 0.14 0.15 -0.29 -0.04 1.64 1.60 3n6wA1 LEU 346 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 3n6wA1 LEU 346 HD23 0.25 -0.01 -0.20 -0.04 0.89 0.88 3n6wA1 HIS 347 H -0.29 0.59 0.40 -0.55 8.41 8.57 3n6wA1 HIS 347 HA 0.24 0.29 1.06 -0.75 4.63 5.46 3n6wA1 HIS 347 HB2 -0.05 0.06 0.17 -0.04 3.26 3.40 3n6wA1 HIS 347 HB3 -0.09 -0.04 -0.16 -0.04 3.20 2.87 3n6wA1 HIS 347 HD2 0.11 0.03 -0.05 -0.04 6.97 7.01 3n6wA1 HIS 347 HE1 0.21 -0.05 -0.12 -0.04 7.75 7.75 3n6wA1 GLY 348 H -0.03 0.64 0.41 -0.55 8.43 8.91 3n6wA1 GLY 348 HA2 -0.04 0.09 0.34 -0.51 4.01 3.89 3n6wA1 GLY 348 HA3 -0.30 -0.05 0.29 -0.51 4.01 3.45 3n6wA1 ARG 349 H -0.08 0.25 0.20 -0.55 8.46 8.28 3n6wA1 ARG 349 HA -0.12 0.04 0.39 -0.75 4.34 3.89 3n6wA1 ARG 349 HB2 -0.08 0.28 0.14 -0.04 1.90 2.20 3n6wA1 ARG 349 HB3 -0.08 0.04 0.20 -0.04 1.80 1.92 3n6wA1 ARG 349 HG2 -0.00 -0.12 0.01 -0.04 1.67 1.52 3n6wA1 ARG 349 HG3 -0.03 0.11 -0.15 -0.04 1.67 1.56 3n6wA1 ARG 349 HD2 -0.07 0.00 -0.18 -0.04 3.22 2.94 3n6wA1 ARG 349 HD3 0.01 -0.08 -0.11 -0.04 3.22 2.99 3n6wA1 ARG 350 H -0.08 0.18 0.08 -0.55 8.46 8.09 3n6wA1 ARG 350 HA -0.05 0.24 0.67 -0.75 4.34 4.45 3n6wA1 ARG 350 HB2 -0.05 -0.00 0.11 -0.04 1.90 1.91 3n6wA1 ARG 350 HB3 -0.04 -0.01 0.09 -0.04 1.80 1.80 3n6wA1 ARG 350 HG2 -0.04 0.04 0.05 -0.04 1.67 1.68 3n6wA1 ARG 350 HG3 -0.06 0.04 -0.04 -0.04 1.67 1.58 3n6wA1 ARG 350 HD2 -0.03 -0.04 0.02 -0.04 3.22 3.13 3n6wA1 ARG 350 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 3n6wA1 ARG 360 HA 0.01 0.10 0.30 -0.75 4.34 3.99 3n6wA1 HIS 361 H 0.07 0.57 0.24 -0.55 8.41 8.75 3n6wA1 HIS 361 HA -0.02 0.15 0.91 -0.75 4.63 4.92 3n6wA1 HIS 361 HB2 -0.03 0.10 0.05 -0.04 3.26 3.34 3n6wA1 HIS 361 HB3 -0.05 -0.20 0.27 -0.04 3.20 3.17 3n6wA1 HIS 361 HD2 -0.05 -0.10 -0.27 -0.04 6.97 6.50 3n6wA1 HIS 361 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.69 3n6wA1 LEU 362 H -0.12 0.21 0.12 -0.55 8.37 8.04 3n6wA1 LEU 362 HA -0.02 0.26 1.08 -0.75 4.35 4.92 3n6wA1 LEU 362 HB2 -0.01 -0.12 0.02 -0.04 1.64 1.49 3n6wA1 LEU 362 HB3 0.01 0.06 -0.04 -0.04 1.64 1.63 3n6wA1 LEU 362 HG -0.01 -0.02 -0.30 -0.04 1.64 1.27 3n6wA1 LEU 362 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 3n6wA1 LEU 362 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 3n6wA1 GLU 363 H 0.01 0.56 0.34 -0.55 8.60 8.96 3n6wA1 GLU 363 HA 0.01 0.29 0.88 -0.75 4.29 4.72 3n6wA1 GLU 363 HB2 0.06 -0.02 -0.00 -0.04 2.09 2.08 3n6wA1 GLU 363 HB3 0.07 0.01 0.00 -0.04 1.99 2.04 3n6wA1 GLU 363 HG2 0.11 0.15 0.06 -0.04 2.34 2.62 3n6wA1 GLU 363 HG3 0.15 -0.02 0.07 -0.04 2.34 2.50 3n6wA1 GLY 364 H 0.02 0.64 0.34 -0.55 8.43 8.87 3n6wA1 GLY 364 HA2 -0.05 0.37 1.16 -0.51 4.01 4.97 3n6wA1 GLY 364 HA3 -0.03 0.01 0.27 -0.51 4.01 3.75 3n6wA1 ALA 365 H -0.25 0.57 0.43 -0.55 8.40 8.60 3n6wA1 ALA 365 HA -0.12 0.33 0.88 -0.75 4.34 4.68 3n6wA1 ALA 365 HB3 -0.83 -0.03 0.01 -0.04 1.41 0.53 3n6wA1 TYR 366 H -0.12 0.32 0.29 -0.55 8.29 8.22 3n6wA1 TYR 366 HA -0.20 0.36 1.17 -0.75 4.56 5.13 3n6wA1 TYR 366 HB2 -0.08 0.00 0.10 -0.04 3.06 3.04 3n6wA1 TYR 366 HB3 -0.08 -0.04 0.02 -0.04 2.98 2.84 3n6wA1 TYR 366 HD2 -0.45 0.05 -0.18 -0.04 7.15 6.52 3n6wA1 TYR 366 HE2 0.15 0.02 -0.15 -0.04 6.85 6.84 3n6wA1 ALA 367 H -0.13 0.65 0.37 -0.55 8.40 8.75 3n6wA1 ALA 367 HA 0.03 0.17 0.98 -0.75 4.34 4.77 3n6wA1 ALA 367 HB3 -0.24 0.01 -0.00 -0.04 1.41 1.14 3n6wA1 ASP 368 H -0.05 0.24 0.19 -0.55 8.40 8.23 3n6wA1 ASP 368 HA -0.10 0.07 0.78 -0.75 4.63 4.63 3n6wA1 ASP 368 HB2 0.06 0.11 0.16 -0.04 2.71 2.99 3n6wA1 ASP 368 HB3 0.02 -0.08 0.14 -0.04 2.70 2.74 3n6wA1 TRP 369 H -0.17 0.24 0.23 -0.55 7.97 7.72 3n6wA1 TRP 369 HA -0.29 0.08 0.49 -0.75 4.62 4.15 3n6wA1 TRP 369 HB2 -0.62 0.02 0.17 -0.04 3.23 2.75 3n6wA1 TRP 369 HB3 -0.26 0.09 -0.02 -0.04 3.23 3.01 3n6wA1 TRP 369 HD1 -1.94 0.03 0.11 -0.04 7.22 5.37 3n6wA1 TRP 369 HE1 -0.41 -0.02 0.09 -0.04 10.20 9.82 3n6wA1 TRP 369 HE3 -0.19 -0.16 0.06 -0.04 7.59 7.26 3n6wA1 TRP 369 HZ2 -0.12 0.00 -0.01 -0.04 7.44 7.27 3n6wA1 TRP 369 HZ3 -0.20 0.03 -0.11 -0.04 7.13 6.81 3n6wA1 TRP 369 HH2 -0.15 0.04 -0.27 -0.04 7.19 6.77 3n6wA1 ASP 370 H 0.12 0.07 -0.23 -0.55 8.40 7.81 3n6wA1 ASP 370 HA 0.14 0.15 0.45 -0.75 4.63 4.61 3n6wA1 ASP 370 HB2 0.09 -0.07 0.05 -0.04 2.71 2.74 3n6wA1 ASP 370 HB3 0.09 0.08 -0.03 -0.04 2.70 2.79 3n6wA1 VAL 371 H -0.03 0.22 -0.27 -0.55 8.24 7.61 3n6wA1 VAL 371 HA 0.02 0.13 0.53 -0.75 4.13 4.06 3n6wA1 VAL 371 HB -0.15 0.11 0.21 -0.04 2.12 2.26 3n6wA1 VAL 371 HG13 -0.19 0.03 -0.05 -0.04 0.97 0.72 3n6wA1 VAL 371 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 3n6wA1 VAL 372 H -0.20 0.25 -0.11 -0.55 8.24 7.63 3n6wA1 VAL 372 HA -0.17 0.08 0.44 -0.75 4.13 3.73 3n6wA1 VAL 372 HB -0.24 0.06 0.10 -0.04 2.12 1.99 3n6wA1 VAL 372 HG13 -0.32 0.01 -0.12 -0.04 0.97 0.50 3n6wA1 VAL 372 HG23 -0.82 0.02 -0.08 -0.04 0.95 0.03 3n6wA1 MET 373 H 0.16 0.74 0.00 -0.55 8.47 8.83 3n6wA1 MET 373 HA 0.04 0.06 0.43 -0.75 4.52 4.29 3n6wA1 MET 373 HB2 0.14 -0.01 0.09 -0.04 2.15 2.33 3n6wA1 MET 373 HB3 0.11 0.07 0.01 -0.04 2.03 2.18 3n6wA1 MET 373 HG2 0.33 0.06 0.05 -0.04 2.63 3.03 3n6wA1 MET 373 HG3 0.13 -0.03 -0.03 -0.04 2.56 2.60 3n6wA1 MET 373 HE3 0.17 0.04 -0.06 -0.04 2.10 2.21 3n6wA1 SER 374 H 0.07 0.35 -0.39 -0.55 8.46 7.94 3n6wA1 SER 374 HA 0.06 0.03 0.44 -0.75 4.49 4.26 3n6wA1 SER 374 HB2 0.07 0.07 0.19 -0.04 3.95 4.24 3n6wA1 SER 374 HB3 0.07 0.17 0.21 -0.04 3.93 4.34 3n6wA1 ARG 375 H 0.10 0.41 -0.20 -0.55 8.46 8.22 3n6wA1 ARG 375 HA 0.09 0.01 0.33 -0.75 4.34 4.02 3n6wA1 ARG 375 HB2 0.31 0.12 0.15 -0.04 1.90 2.43 3n6wA1 ARG 375 HB3 0.21 0.03 0.09 -0.04 1.80 2.09 3n6wA1 ARG 375 HG2 0.09 -0.00 0.04 -0.04 1.67 1.75 3n6wA1 ARG 375 HG3 0.11 -0.10 -0.03 -0.04 1.67 1.61 3n6wA1 ARG 375 HD2 0.07 -0.13 0.09 -0.04 3.22 3.21 3n6wA1 ARG 375 HD3 0.08 0.16 0.07 -0.04 3.22 3.49 3n6wA1 LEU 376 H 0.01 0.56 -0.17 -0.55 8.37 8.23 3n6wA1 LEU 376 HA 0.02 -0.06 0.39 -0.75 4.35 3.95 3n6wA1 LEU 376 HB2 -0.16 0.00 0.05 -0.04 1.64 1.49 3n6wA1 LEU 376 HB3 -0.24 0.16 0.14 -0.04 1.64 1.66 3n6wA1 LEU 376 HG -1.46 0.05 -0.17 -0.04 1.64 0.02 3n6wA1 LEU 376 HD13 -0.27 -0.06 -0.05 -0.04 0.93 0.51 3n6wA1 LEU 376 HD23 -0.54 0.01 -0.11 -0.04 0.89 0.21 3n6wA1 ARG 377 H 0.02 0.63 -0.15 -0.55 8.46 8.41 3n6wA1 ARG 377 HA 0.21 0.04 0.47 -0.75 4.34 4.31 3n6wA1 ARG 377 HB2 0.06 0.14 0.24 -0.04 1.90 2.31 3n6wA1 ARG 377 HB3 0.07 -0.09 -0.01 -0.04 1.80 1.73 3n6wA1 ARG 377 HG2 0.15 -0.01 0.10 -0.04 1.67 1.87 3n6wA1 ARG 377 HG3 0.18 0.08 0.10 -0.04 1.67 1.99 3n6wA1 ARG 377 HD2 0.04 -0.05 0.03 -0.04 3.22 3.19 3n6wA1 ARG 377 HD3 -0.01 -0.08 0.04 -0.04 3.22 3.13 3n6wA1 ILE 378 H 0.06 0.61 -0.03 -0.55 8.25 8.34 3n6wA1 ILE 378 HA 0.04 -0.01 0.39 -0.75 4.18 3.83 3n6wA1 ILE 378 HB 0.05 0.10 0.19 -0.04 1.89 2.19 3n6wA1 ILE 378 HG12 0.05 0.26 0.09 -0.04 1.49 1.85 3n6wA1 ILE 378 HG13 0.04 -0.03 0.00 -0.04 1.21 1.18 3n6wA1 ILE 378 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 3n6wA1 ILE 378 HD13 0.04 -0.03 0.00 -0.04 0.88 0.85 3n6wA1 LEU 379 H 0.07 0.80 -0.04 -0.55 8.37 8.65 3n6wA1 LEU 379 HA 0.03 -0.06 0.36 -0.75 4.35 3.92 3n6wA1 LEU 379 HB2 0.20 0.14 0.11 -0.04 1.64 2.04 3n6wA1 LEU 379 HB3 0.18 -0.09 -0.01 -0.04 1.64 1.68 3n6wA1 LEU 379 HG 0.09 0.13 0.06 -0.04 1.64 1.87 3n6wA1 LEU 379 HD13 0.17 -0.03 -0.26 -0.04 0.93 0.77 3n6wA1 LEU 379 HD23 0.07 -0.02 0.01 -0.04 0.89 0.92 3n6wA1 ARG 380 H 0.05 0.63 -0.19 -0.55 8.46 8.40 3n6wA1 ARG 380 HA -0.76 -0.04 0.48 -0.75 4.34 3.26 3n6wA1 ARG 380 HB2 0.27 0.11 0.15 -0.04 1.90 2.38 3n6wA1 ARG 380 HB3 0.13 0.11 0.13 -0.04 1.80 2.13 3n6wA1 ARG 380 HG2 -0.08 -0.06 -0.08 -0.04 1.67 1.40 3n6wA1 ARG 380 HG3 -0.28 -0.07 0.06 -0.04 1.67 1.33 3n6wA1 ARG 380 HD2 0.13 -0.07 -0.00 -0.04 3.22 3.23 3n6wA1 ARG 380 HD3 0.57 0.04 0.01 -0.04 3.22 3.80 3n6wA1 GLN 381 H -0.01 0.58 -0.09 -0.55 8.47 8.41 3n6wA1 GLN 381 HA -0.03 -0.01 0.50 -0.75 4.36 4.06 3n6wA1 GLN 381 HB2 0.01 0.04 0.13 -0.04 2.15 2.30 3n6wA1 GLN 381 HB3 0.01 0.15 0.17 -0.04 2.02 2.30 3n6wA1 GLN 381 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.35 3n6wA1 GLN 381 HG3 0.00 -0.03 -0.14 -0.04 2.39 2.19 3n6wA1 GLN 381 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 3n6wA1 GLN 381 HE22 0.00 0.06 0.01 -0.04 7.69 7.72 3n6wA1 ARG 382 H -0.03 0.54 -0.09 -0.55 8.46 8.33 3n6wA1 ARG 382 HA -0.01 0.00 0.39 -0.75 4.34 3.96 3n6wA1 ARG 382 HB2 -0.01 0.06 0.14 -0.04 1.90 2.05 3n6wA1 ARG 382 HB3 -0.00 -0.08 0.01 -0.04 1.80 1.70 3n6wA1 ARG 382 HG2 0.00 -0.05 0.02 -0.04 1.67 1.61 3n6wA1 ARG 382 HG3 0.00 0.10 0.03 -0.04 1.67 1.76 3n6wA1 ARG 382 HD2 0.02 0.01 -0.09 -0.04 3.22 3.11 3n6wA1 ARG 382 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 3n6wA1 VAL 383 H -0.12 0.63 -0.11 -0.55 8.24 8.08 3n6wA1 VAL 383 HA -0.05 -0.04 0.43 -0.75 4.13 3.72 3n6wA1 VAL 383 HB -0.34 0.13 0.14 -0.04 2.12 2.02 3n6wA1 VAL 383 HG13 -0.08 -0.03 -0.11 -0.04 0.97 0.71 3n6wA1 VAL 383 HG23 -0.05 -0.02 -0.10 -0.04 0.95 0.74 3n6wA1 GLU 384 H -0.11 0.53 -0.16 -0.55 8.60 8.32 3n6wA1 GLU 384 HA -0.05 -0.02 0.41 -0.75 4.29 3.88 3n6wA1 GLU 384 HB2 -0.05 0.13 0.16 -0.04 2.09 2.28 3n6wA1 GLU 384 HB3 -0.04 -0.11 0.04 -0.04 1.99 1.84 3n6wA1 GLU 384 HG2 -0.05 -0.08 0.04 -0.04 2.34 2.20 3n6wA1 GLU 384 HG3 -0.11 0.05 0.06 -0.04 2.34 2.30 3n6wA1 ASN 385 H -0.03 0.38 -0.40 -0.55 8.53 7.94 3n6wA1 ASN 385 HA -0.01 0.04 0.28 -0.75 4.76 4.32 3n6wA1 ASN 385 HB2 -0.01 0.15 0.10 -0.04 2.88 3.08 3n6wA1 ASN 385 HB3 -0.00 -0.09 0.07 -0.04 2.79 2.72 3n6wA1 ASN 385 HD21 0.00 -0.07 -0.05 -0.04 7.03 6.87 3n6wA1 ASN 385 HD22 -0.00 -0.04 -0.03 -0.04 7.74 7.63