============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 15 0.900 30.781 -18.936 -12.156 -99.200 -91.000 HIS 24 0.900 24.837 -18.675 0.137 -99.200 -91.000 TYR 27 0.840 25.502 -19.512 -12.439 -99.200 -91.000 PHE 28 1.000 28.736 -13.476 -6.075 -99.200 -91.000 HIS 41 0.900 38.645 12.562 -11.417 -99.200 -91.000 HIS 63 0.900 14.419 12.423 -9.359 -99.200 -91.000 HIS 79 0.900 17.620 6.843 3.202 -99.200 -91.000 TRP 82 1.040 6.580 -6.537 0.127 -99.200 -91.000 TRP6 82 1.020 7.560 -7.845 -1.597 -99.200 -91.000 PHE 84 1.000 8.874 -0.380 4.059 -99.200 -91.000 PHE 104 1.000 36.831 18.881 -6.469 -99.200 -91.000 TYR 127 0.840 29.987 -15.323 7.718 -99.200 -91.000 PHE 129 1.000 28.799 -18.999 5.049 -99.200 -91.000 TYR 130 0.840 28.376 -26.922 9.596 -99.200 -91.000 TYR 141 0.840 25.955 -25.425 -6.367 -99.200 -91.000 HIS 149 0.900 46.369 -22.597 0.234 -99.200 -91.000 TRP 151 1.040 40.341 -20.682 0.179 -99.200 -91.000 TRP6 151 1.020 38.706 -21.372 1.748 -99.200 -91.000 TYR 152 0.840 42.698 -20.144 -4.347 -99.200 -91.000 TYR 175 0.840 42.276 -16.037 1.674 -99.200 -91.000 PHE 177 1.000 40.652 -15.035 7.072 -99.200 -91.000 PHE 180 1.000 39.826 -19.316 11.346 -99.200 -91.000 PHE 187 1.000 24.873 -30.062 9.551 -99.200 -91.000 HIS 202 0.900 42.245 -29.058 15.200 -99.200 -91.000 PHE 203 1.000 42.756 -23.168 13.380 -99.200 -91.000 TRP 216 1.040 20.307 -22.579 17.706 -99.200 -91.000 TRP6 216 1.020 22.408 -22.116 18.672 -99.200 -91.000 TYR 234 0.840 31.008 -11.724 17.847 -99.200 -91.000 TYR 245 0.840 8.143 -12.442 25.830 -99.200 -91.000 PHE 253 1.000 22.243 -16.246 24.226 -99.200 -91.000 TRP 269 1.040 20.143 5.419 12.438 -99.200 -91.000 TRP6 269 1.020 21.895 5.395 14.025 -99.200 -91.000 HIS 273 0.900 11.760 0.403 20.274 -99.200 -91.000 HIS 287 0.900 27.742 -3.772 1.095 -99.200 -91.000 PHE 288 1.000 22.374 -5.756 4.921 -99.200 -91.000 TRP 289 1.040 23.142 -0.386 9.692 -99.200 -91.000 TRP6 289 1.020 22.018 0.777 11.429 -99.200 -91.000 TRP 304 1.040 26.362 6.309 23.864 -99.200 -91.000 TRP6 304 1.020 24.094 6.119 23.252 -99.200 -91.000 TRP 308 1.040 30.301 -0.581 13.130 -99.200 -91.000 TRP6 308 1.020 31.841 -0.821 11.357 -99.200 -91.000 HIS 311 0.900 24.839 -8.695 6.695 -99.200 -91.000 HIS 315 0.900 32.410 -8.905 -0.556 -99.200 -91.000 PHE 316 1.000 31.303 -10.115 -8.637 -99.200 -91.000 PHE 322 1.000 34.843 -5.491 3.833 -99.200 -91.000 HIS 324 0.900 38.513 3.523 1.343 -99.200 -91.000 HIS 339 0.900 29.572 -13.691 2.884 -99.200 -91.000 TRP 340 1.040 38.128 -10.876 -1.946 -99.200 -91.000 TRP6 340 1.020 36.872 -10.708 -3.937 -99.200 -91.000 TRP 342 1.040 33.030 -18.479 1.500 -99.200 -91.000 TRP6 342 1.020 33.304 -20.826 1.655 -99.200 -91.000 PHE 347 1.000 34.646 -11.964 -14.027 -99.200 -91.000 TYR 348 0.840 40.429 -11.062 -8.689 -99.200 -91.000 HIS 381 0.900 23.963 -6.680 -17.877 -99.200 -91.000 HIS 384 0.900 21.537 -10.273 -13.188 -99.200 -91.000 PHE 399 1.000 18.729 -30.317 -7.072 -99.200 -91.000 TYR 400 0.840 21.698 -31.621 1.016 -99.200 -91.000 TYR 401 0.840 15.705 -32.869 4.434 -99.200 -91.000 TRP 404 1.040 14.473 -27.190 3.421 -99.200 -91.000 TRP6 404 1.020 14.817 -24.857 3.228 -99.200 -91.000 PHE 406 1.000 13.678 -19.046 6.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n6hA1 SER 7 HA 0.02 -0.09 0.19 -0.75 4.49 3.85 3n6hA1 SER 7 HB2 0.01 -0.03 0.02 -0.04 3.95 3.92 3n6hA1 SER 7 HB3 -0.01 0.02 -0.16 -0.04 3.93 3.74 3n6hA1 VAL 8 H -0.05 0.05 0.09 -0.55 8.24 7.78 3n6hA1 VAL 8 HA -0.50 0.22 0.63 -0.75 4.13 3.72 3n6hA1 VAL 8 HB -0.10 -0.05 0.12 -0.04 2.12 2.04 3n6hA1 VAL 8 HG13 -0.24 0.02 -0.01 -0.04 0.97 0.69 3n6hA1 VAL 8 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 3n6hA1 PRO 9 HA -0.13 0.04 0.41 -0.51 4.44 4.25 3n6hA1 PRO 9 HB2 -0.16 -0.01 0.04 -0.04 2.28 2.10 3n6hA1 PRO 9 HB3 -0.09 -0.11 0.07 -0.04 2.02 1.86 3n6hA1 PRO 9 HG2 -0.31 0.08 0.09 -0.04 2.03 1.85 3n6hA1 PRO 9 HG3 -0.18 0.10 0.07 -0.04 2.03 1.97 3n6hA1 PRO 9 HD2 -1.04 0.05 0.21 -0.04 3.68 2.85 3n6hA1 PRO 9 HD3 -1.21 0.33 0.27 -0.04 3.65 3.00 3n6hA1 VAL 10 H -0.07 0.05 0.25 -0.55 8.24 7.92 3n6hA1 VAL 10 HA -0.05 0.21 0.78 -0.75 4.13 4.32 3n6hA1 VAL 10 HB -0.04 -0.08 0.04 -0.04 2.12 2.00 3n6hA1 VAL 10 HG13 -0.03 0.04 -0.35 -0.04 0.97 0.58 3n6hA1 VAL 10 HG23 -0.05 0.05 -0.18 -0.04 0.95 0.73 3n6hA1 ILE 11 H -0.03 0.57 0.14 -0.55 8.25 8.38 3n6hA1 ILE 11 HA -0.01 0.08 0.67 -0.75 4.18 4.16 3n6hA1 ILE 11 HB -0.01 0.15 0.19 -0.04 1.89 2.18 3n6hA1 ILE 11 HG12 -0.00 0.00 -0.08 -0.04 1.49 1.37 3n6hA1 ILE 11 HG13 -0.02 -0.14 -0.10 -0.04 1.21 0.91 3n6hA1 ILE 11 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 3n6hA1 ILE 11 HD13 -0.01 0.07 -0.07 -0.04 0.88 0.84 3n6hA1 THR 12 H -0.01 0.61 0.52 -0.55 8.28 8.85 3n6hA1 THR 12 HA -0.02 0.12 0.77 -0.75 4.39 4.51 3n6hA1 THR 12 HB -0.01 -0.00 -0.04 -0.04 4.32 4.22 3n6hA1 THR 12 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.08 3n6hA1 ASP 13 H -0.01 0.41 0.22 -0.55 8.40 8.47 3n6hA1 ASP 13 HA -0.01 0.22 0.61 -0.75 4.63 4.70 3n6hA1 ASP 13 HB2 -0.01 0.02 -0.29 -0.04 2.71 2.39 3n6hA1 ASP 13 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61 3n6hA1 LYS 15 HA -0.03 -0.09 0.30 -0.75 4.32 3.75 3n6hA1 LYS 15 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 3n6hA1 LYS 15 HB3 -0.05 -0.01 -0.11 -0.04 1.79 1.58 3n6hA1 LYS 15 HG2 -0.03 0.00 0.02 -0.04 1.46 1.41 3n6hA1 LYS 15 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.38 3n6hA1 LYS 15 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.52 3n6hA1 LYS 15 HD3 -0.03 -0.00 -0.07 -0.04 1.68 1.54 3n6hA1 LYS 15 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.86 3n6hA1 LYS 15 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.83 3n6hA1 VAL 16 H -0.05 0.17 0.13 -0.55 8.24 7.94 3n6hA1 VAL 16 HA -0.04 0.39 0.91 -0.75 4.13 4.64 3n6hA1 VAL 16 HB -0.02 0.03 0.01 -0.04 2.12 2.10 3n6hA1 VAL 16 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 3n6hA1 VAL 16 HG23 -0.04 -0.02 -0.12 -0.04 0.95 0.73 3n6hA1 ILE 17 H -0.08 0.62 0.20 -0.55 8.25 8.45 3n6hA1 ILE 17 HA -0.27 0.23 0.98 -0.75 4.18 4.36 3n6hA1 ILE 17 HB -0.12 -0.07 0.04 -0.04 1.89 1.69 3n6hA1 ILE 17 HG12 -0.22 0.09 -0.21 -0.04 1.49 1.11 3n6hA1 ILE 17 HG13 -0.11 -0.08 -0.53 -0.04 1.21 0.45 3n6hA1 ILE 17 HG23 -0.39 0.02 -0.16 -0.04 0.93 0.36 3n6hA1 ILE 17 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.58 3n6hA1 PRO 18 HA -0.19 0.20 0.81 -0.51 4.44 4.75 3n6hA1 PRO 18 HB2 -1.45 0.05 -0.02 -0.04 2.28 0.83 3n6hA1 PRO 18 HB3 -0.37 -0.04 0.10 -0.04 2.02 1.68 3n6hA1 PRO 18 HG2 0.01 0.06 0.13 -0.04 2.03 2.18 3n6hA1 PRO 18 HG3 -0.10 0.01 0.05 -0.04 2.03 1.96 3n6hA1 PRO 18 HD2 -0.27 0.16 0.30 -0.04 3.68 3.82 3n6hA1 PRO 18 HD3 -0.13 0.11 0.01 -0.04 3.65 3.59 3n6hA1 VAL 19 H -0.06 0.53 0.36 -0.55 8.24 8.51 3n6hA1 VAL 19 HA 0.04 0.23 0.56 -0.75 4.13 4.20 3n6hA1 VAL 19 HB -0.10 -0.03 -0.07 -0.04 2.12 1.88 3n6hA1 VAL 19 HG13 -0.05 0.04 -0.33 -0.04 0.97 0.58 3n6hA1 VAL 19 HG23 0.00 -0.02 -0.22 -0.04 0.95 0.67 3n6hA1 ALA 20 H -0.02 0.40 0.25 -0.55 8.40 8.47 3n6hA1 ALA 20 HA -0.12 0.33 1.10 -0.75 4.34 4.89 3n6hA1 ALA 20 HB3 -0.16 -0.01 -0.06 -0.04 1.41 1.14 3n6hA1 GLY 21 H -0.83 0.53 0.29 -0.55 8.43 7.87 3n6hA1 GLY 21 HA2 -0.24 0.14 0.65 -0.51 4.01 4.04 3n6hA1 GLY 21 HA3 -0.27 -0.01 0.36 -0.51 4.01 3.58 3n6hA1 HIS 22 H 0.12 0.09 0.20 -0.55 8.41 8.27 3n6hA1 HIS 22 HA 0.06 0.34 0.94 -0.75 4.63 5.22 3n6hA1 HIS 22 HB2 0.08 -0.05 0.14 -0.04 3.26 3.39 3n6hA1 HIS 22 HB3 0.01 0.10 0.12 -0.04 3.20 3.39 3n6hA1 HIS 22 HD2 -0.21 0.13 -0.01 -0.04 6.97 6.83 3n6hA1 HIS 22 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 3n6hA1 ASP 23 H 0.12 0.72 0.39 -0.55 8.40 9.08 3n6hA1 ASP 23 HA 0.11 0.11 0.79 -0.75 4.63 4.88 3n6hA1 ASP 23 HB2 0.21 -0.18 -0.31 -0.04 2.71 2.38 3n6hA1 ASP 23 HB3 0.08 0.27 -0.12 -0.04 2.70 2.89 3n6hA1 SER 24 H -0.02 0.05 0.06 -0.55 8.46 8.00 3n6hA1 SER 24 HA 0.02 0.18 0.66 -0.75 4.49 4.59 3n6hA1 SER 24 HB2 -0.40 -0.09 0.06 -0.04 3.95 3.49 3n6hA1 SER 24 HB3 -0.12 0.06 0.16 -0.04 3.93 3.99 3n6hA1 LEU 26 HA -0.49 0.09 0.23 -0.75 4.35 3.43 3n6hA1 LEU 26 HB2 -1.24 -0.06 0.06 -0.04 1.64 0.36 3n6hA1 LEU 26 HB3 -1.36 -0.00 0.03 -0.04 1.64 0.27 3n6hA1 LEU 26 HG -0.82 0.10 -0.60 -0.04 1.64 0.28 3n6hA1 LEU 26 HD13 -1.85 -0.03 -0.04 -0.04 0.93 -1.03 3n6hA1 LEU 26 HD23 -1.89 -0.00 -0.06 -0.04 0.89 -1.11 3n6hA1 ASN 28 HA 0.01 0.05 0.18 -0.75 4.76 4.24 3n6hA1 ASN 28 HB2 0.06 -0.09 0.07 -0.04 2.88 2.88 3n6hA1 ASN 28 HB3 0.08 0.00 -0.08 -0.04 2.79 2.75 3n6hA1 ASN 28 HD21 0.05 -0.07 -0.30 -0.04 7.03 6.67 3n6hA1 ASN 28 HD22 -0.21 0.15 -0.78 -0.04 7.74 6.87 3n6hA1 VAL 29 H 0.06 0.10 0.09 -0.55 8.24 7.95 3n6hA1 VAL 29 HA 0.18 0.21 0.51 -0.75 4.13 4.28 3n6hA1 VAL 29 HB 0.27 -0.08 -0.02 -0.04 2.12 2.25 3n6hA1 VAL 29 HG13 0.26 0.01 0.01 -0.04 0.97 1.22 3n6hA1 VAL 29 HG23 0.06 -0.02 0.08 -0.04 0.95 1.02 3n6hA1 GLY 30 H 0.08 0.03 -0.32 -0.55 8.43 7.68 3n6hA1 GLY 30 HA2 -0.08 0.00 0.27 -0.51 4.01 3.69 3n6hA1 GLY 30 HA3 -0.04 -0.08 0.19 -0.51 4.01 3.57 3n6hA1 GLY 31 H 0.07 0.52 -0.56 -0.55 8.43 7.91 3n6hA1 GLY 31 HA2 -0.78 0.02 0.19 -0.51 4.01 2.93 3n6hA1 GLY 31 HA3 -0.30 0.15 0.51 -0.51 4.01 3.86 3n6hA1 ALA 32 H -0.17 0.59 0.21 -0.55 8.40 8.48 3n6hA1 ALA 32 HA -0.17 0.37 0.80 -0.75 4.34 4.59 3n6hA1 ALA 32 HB3 -0.09 -0.03 -0.04 -0.04 1.41 1.20 3n6hA1 HIS 33 H -0.14 0.62 0.16 -0.55 8.41 8.51 3n6hA1 HIS 33 HA -0.03 -0.15 0.47 -0.75 4.63 4.16 3n6hA1 HIS 33 HB2 -0.14 0.31 0.24 -0.04 3.26 3.64 3n6hA1 HIS 33 HB3 -0.07 0.04 0.05 -0.04 3.20 3.18 3n6hA1 HIS 33 HD2 -0.07 -0.07 -0.20 -0.04 6.97 6.58 3n6hA1 HIS 33 HE1 -0.33 -0.11 -0.01 -0.04 7.75 7.26 3n6hA1 SER 34 H 0.05 -0.05 0.12 -0.55 8.46 8.04 3n6hA1 SER 34 HA 0.02 0.10 0.56 -0.75 4.49 4.41 3n6hA1 SER 34 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 3n6hA1 SER 34 HB3 0.02 0.06 0.16 -0.04 3.93 4.12 3n6hA1 PRO 35 HA -0.37 0.23 0.53 -0.51 4.44 4.32 3n6hA1 PRO 35 HB2 -1.02 0.08 -0.16 -0.04 2.28 1.14 3n6hA1 PRO 35 HB3 -1.12 -0.01 -0.26 -0.04 2.02 0.59 3n6hA1 PRO 35 HG2 -0.51 -0.01 0.04 -0.04 2.03 1.52 3n6hA1 PRO 35 HG3 -0.59 -0.03 -0.06 -0.04 2.03 1.31 3n6hA1 PRO 35 HD2 -0.24 0.04 0.20 -0.04 3.68 3.65 3n6hA1 PRO 35 HD3 -0.88 0.16 0.05 -0.04 3.65 2.94 3n6hA1 TYR 36 H -0.14 0.05 -0.22 -0.55 8.29 7.43 3n6hA1 TYR 36 HA -0.07 0.37 1.02 -0.75 4.56 5.14 3n6hA1 TYR 36 HB2 -0.11 -0.07 -0.03 -0.04 3.06 2.81 3n6hA1 TYR 36 HB3 -0.18 0.03 -0.04 -0.04 2.98 2.74 3n6hA1 TYR 36 HD2 -0.24 0.00 -0.12 -0.04 7.15 6.75 3n6hA1 TYR 36 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.77 3n6hA1 PHE 37 H -0.03 0.59 0.22 -0.55 8.34 8.57 3n6hA1 PHE 37 HA -0.03 0.14 0.82 -0.75 4.62 4.79 3n6hA1 PHE 37 HB2 -0.10 -0.01 0.04 -0.04 3.15 3.03 3n6hA1 PHE 37 HB3 -0.11 0.08 -0.13 -0.04 3.06 2.87 3n6hA1 PHE 37 HD2 -0.05 0.11 -0.44 -0.04 7.28 6.85 3n6hA1 PHE 37 HE2 -0.27 0.04 -0.33 -0.04 7.38 6.78 3n6hA1 PHE 37 HZ -1.13 -0.01 -0.27 -0.04 7.32 5.87 3n6hA1 THR 38 H 0.14 0.17 0.16 -0.55 8.28 8.20 3n6hA1 THR 38 HA 0.05 0.35 1.25 -0.75 4.39 5.29 3n6hA1 THR 38 HB 0.31 0.02 0.12 -0.04 4.32 4.73 3n6hA1 THR 38 HG23 -0.07 0.01 -0.23 -0.04 1.22 0.89 3n6hA1 ARG 39 H 0.16 0.68 0.40 -0.55 8.46 9.15 3n6hA1 ARG 39 HA 0.15 0.06 0.57 -0.75 4.34 4.37 3n6hA1 ARG 39 HB2 0.35 -0.08 -0.06 -0.04 1.90 2.07 3n6hA1 ARG 39 HB3 0.24 0.17 0.19 -0.04 1.80 2.36 3n6hA1 ARG 39 HG2 0.27 0.16 -0.13 -0.04 1.67 1.93 3n6hA1 ARG 39 HG3 0.50 -0.06 -0.38 -0.04 1.67 1.69 3n6hA1 ARG 39 HD2 0.38 -0.13 0.08 -0.04 3.22 3.51 3n6hA1 ARG 39 HD3 0.32 -0.09 -0.03 -0.04 3.22 3.38 3n6hA1 ASN 40 H 0.12 0.60 0.13 -0.55 8.53 8.83 3n6hA1 ASN 40 HA -0.00 0.18 0.89 -0.75 4.76 5.08 3n6hA1 ASN 40 HB2 0.05 0.08 -0.07 -0.04 2.88 2.90 3n6hA1 ASN 40 HB3 0.01 0.01 -0.18 -0.04 2.79 2.59 3n6hA1 ASN 40 HD21 0.03 0.08 -0.17 -0.04 7.03 6.93 3n6hA1 ASN 40 HD22 0.04 0.19 -0.19 -0.04 7.74 7.74 3n6hA1 ILE 41 H -0.02 0.60 0.19 -0.55 8.25 8.46 3n6hA1 ILE 41 HA 0.04 0.28 1.06 -0.75 4.18 4.80 3n6hA1 ILE 41 HB -0.04 0.06 0.13 -0.04 1.89 2.00 3n6hA1 ILE 41 HG12 -0.01 0.07 -0.12 -0.04 1.49 1.39 3n6hA1 ILE 41 HG13 -0.04 -0.05 -0.07 -0.04 1.21 1.01 3n6hA1 ILE 41 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.71 3n6hA1 ILE 41 HD13 0.09 0.00 -0.20 -0.04 0.88 0.73 3n6hA1 VAL 42 H 0.02 0.59 0.34 -0.55 8.24 8.65 3n6hA1 VAL 42 HA -0.01 0.40 1.08 -0.75 4.13 4.85 3n6hA1 VAL 42 HB 0.02 -0.13 0.07 -0.04 2.12 2.04 3n6hA1 VAL 42 HG13 0.01 0.02 -0.21 -0.04 0.97 0.74 3n6hA1 VAL 42 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.72 3n6hA1 ILE 43 H -0.01 0.93 0.32 -0.55 8.25 8.94 3n6hA1 ILE 43 HA -0.00 0.18 1.10 -0.75 4.18 4.71 3n6hA1 ILE 43 HB -0.02 0.02 0.08 -0.04 1.89 1.93 3n6hA1 ILE 43 HG12 -0.01 -0.06 -0.13 -0.04 1.49 1.25 3n6hA1 ILE 43 HG13 -0.01 -0.08 -0.67 -0.04 1.21 0.41 3n6hA1 ILE 43 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.71 3n6hA1 ILE 43 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.62 3n6hA1 LEU 44 H 0.00 0.65 0.36 -0.55 8.37 8.84 3n6hA1 LEU 44 HA 0.00 0.44 1.31 -0.75 4.35 5.34 3n6hA1 LEU 44 HB2 0.01 -0.10 0.05 -0.04 1.64 1.56 3n6hA1 LEU 44 HB3 0.00 -0.00 0.04 -0.04 1.64 1.64 3n6hA1 LEU 44 HG 0.01 -0.03 -0.17 -0.04 1.64 1.40 3n6hA1 LEU 44 HD13 0.01 -0.00 -0.23 -0.04 0.93 0.66 3n6hA1 LEU 44 HD23 0.01 0.03 -0.18 -0.04 0.89 0.70 3n6hA1 THR 45 H 0.00 0.68 0.31 -0.55 8.28 8.72 3n6hA1 THR 45 HA 0.02 0.37 0.99 -0.75 4.39 5.02 3n6hA1 THR 45 HB -0.00 -0.10 0.07 -0.04 4.32 4.24 3n6hA1 THR 45 HG23 0.01 0.03 -0.03 -0.04 1.22 1.18 3n6hA1 ASP 46 H 0.02 0.51 0.31 -0.55 8.40 8.70 3n6hA1 ASP 46 HA -0.01 0.18 1.24 -0.75 4.63 5.28 3n6hA1 ASP 46 HB2 -0.03 -0.01 0.01 -0.04 2.71 2.64 3n6hA1 ASP 46 HB3 0.00 0.07 -0.13 -0.04 2.70 2.60 3n6hA1 ASN 47 H -0.04 0.52 0.35 -0.55 8.53 8.82 3n6hA1 ASN 47 HA -0.03 0.11 0.39 -0.75 4.76 4.47 3n6hA1 ASN 47 HB2 -0.03 0.04 0.18 -0.04 2.88 3.03 3n6hA1 ASN 47 HB3 -0.03 0.05 0.13 -0.04 2.79 2.90 3n6hA1 ASN 47 HD21 -0.05 0.10 -0.02 -0.04 7.03 7.03 3n6hA1 ASN 47 HD22 -0.03 0.02 0.02 -0.04 7.74 7.71 3n6hA1 SER 48 H -0.07 -0.04 -0.57 -0.55 8.46 7.24 3n6hA1 SER 48 HA -0.09 0.26 0.90 -0.75 4.49 4.81 3n6hA1 SER 48 HB2 -0.16 0.08 0.13 -0.04 3.95 3.96 3n6hA1 SER 48 HB3 -0.07 -0.00 0.01 -0.04 3.93 3.82 3n6hA1 GLY 49 H -0.07 0.45 0.06 -0.55 8.43 8.32 3n6hA1 GLY 49 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 3n6hA1 GLY 49 HA3 -0.08 0.13 0.63 -0.51 4.01 4.18 3n6hA1 HIS 50 H -0.01 -0.06 0.03 -0.55 8.41 7.82 3n6hA1 HIS 50 HA 0.01 0.23 0.89 -0.75 4.63 5.01 3n6hA1 HIS 50 HB2 0.02 -0.13 0.02 -0.04 3.26 3.12 3n6hA1 HIS 50 HB3 0.02 0.09 -0.04 -0.04 3.20 3.22 3n6hA1 HIS 50 HD2 0.02 0.07 -0.10 -0.04 6.97 6.92 3n6hA1 HIS 50 HE1 0.08 0.08 -0.08 -0.04 7.75 7.79 3n6hA1 THR 51 H 0.09 0.22 0.21 -0.55 8.28 8.25 3n6hA1 THR 51 HA 0.04 0.36 1.06 -0.75 4.39 5.09 3n6hA1 THR 51 HB 0.02 -0.04 0.13 -0.04 4.32 4.38 3n6hA1 THR 51 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 3n6hA1 GLY 52 H 0.01 0.70 0.35 -0.55 8.43 8.94 3n6hA1 GLY 52 HA2 -0.01 0.07 0.93 -0.51 4.01 4.50 3n6hA1 GLY 52 HA3 0.00 0.17 0.42 -0.51 4.01 4.09 3n6hA1 VAL 53 H -0.02 0.15 0.21 -0.55 8.24 8.03 3n6hA1 VAL 53 HA 0.00 0.50 1.29 -0.75 4.13 5.17 3n6hA1 VAL 53 HB 0.01 0.04 0.04 -0.04 2.12 2.17 3n6hA1 VAL 53 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 3n6hA1 VAL 53 HG23 -0.01 -0.03 -0.06 -0.04 0.95 0.81 3n6hA1 GLY 54 H 0.02 0.55 0.41 -0.55 8.43 8.85 3n6hA1 GLY 54 HA2 0.03 0.12 0.70 -0.51 4.01 4.35 3n6hA1 GLY 54 HA3 0.03 0.28 0.48 -0.51 4.01 4.29 3n6hA1 GLU 55 H 0.10 0.27 0.16 -0.55 8.60 8.59 3n6hA1 GLU 55 HA 0.12 0.33 1.08 -0.75 4.29 5.07 3n6hA1 GLU 55 HB2 0.15 -0.12 -0.11 -0.04 2.09 1.97 3n6hA1 GLU 55 HB3 0.22 0.00 0.01 -0.04 1.99 2.18 3n6hA1 GLU 55 HG2 0.23 0.17 -0.18 -0.04 2.34 2.53 3n6hA1 GLU 55 HG3 0.22 0.07 0.02 -0.04 2.34 2.61 3n6hA1 ALA 56 H 0.14 0.57 0.37 -0.55 8.40 8.94 3n6hA1 ALA 56 HA 0.26 0.17 0.88 -0.75 4.34 4.90 3n6hA1 ALA 56 HB3 0.11 0.00 0.02 -0.04 1.41 1.50 3n6hA1 PRO 57 HA 0.11 0.13 0.74 -0.51 4.44 4.91 3n6hA1 PRO 57 HB2 0.05 0.06 0.00 -0.04 2.28 2.35 3n6hA1 PRO 57 HB3 0.07 0.02 0.15 -0.04 2.02 2.22 3n6hA1 PRO 57 HG2 0.11 0.07 0.04 -0.04 2.03 2.21 3n6hA1 PRO 57 HG3 0.14 0.01 0.04 -0.04 2.03 2.18 3n6hA1 PRO 57 HD2 0.13 0.14 0.21 -0.04 3.68 4.12 3n6hA1 PRO 57 HD3 0.21 0.12 0.17 -0.04 3.65 4.11 3n6hA1 GLY 58 H 0.08 0.15 0.20 -0.55 8.43 8.32 3n6hA1 GLY 58 HA2 0.09 0.05 -0.02 -0.51 4.01 3.62 3n6hA1 GLY 58 HA3 0.11 0.13 0.04 -0.51 4.01 3.79 3n6hA1 GLY 59 H 0.12 0.16 0.03 -0.55 8.43 8.20 3n6hA1 GLY 59 HA2 0.08 0.01 0.12 -0.51 4.01 3.71 3n6hA1 GLY 59 HA3 0.05 0.12 0.63 -0.51 4.01 4.30 3n6hA1 ALA 60 H 0.05 0.14 0.11 -0.55 8.40 8.16 3n6hA1 ALA 60 HA 0.03 0.15 0.47 -0.75 4.34 4.23 3n6hA1 ALA 60 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 3n6hA1 THR 61 H 0.04 0.10 -0.02 -0.55 8.28 7.85 3n6hA1 THR 61 HA 0.00 0.09 0.33 -0.75 4.39 4.06 3n6hA1 THR 61 HB 0.04 0.02 0.03 -0.04 4.32 4.37 3n6hA1 THR 61 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 3n6hA1 ILE 62 H 0.02 0.14 -0.36 -0.55 8.25 7.50 3n6hA1 ILE 62 HA 0.00 0.08 0.40 -0.75 4.18 3.91 3n6hA1 ILE 62 HB 0.03 0.10 -0.18 -0.04 1.89 1.80 3n6hA1 ILE 62 HG12 0.00 0.11 -0.10 -0.04 1.49 1.47 3n6hA1 ILE 62 HG13 0.00 -0.20 -0.13 -0.04 1.21 0.84 3n6hA1 ILE 62 HG23 0.03 0.02 -0.23 -0.04 0.93 0.71 3n6hA1 ILE 62 HD13 0.02 0.10 -0.13 -0.04 0.88 0.82 3n6hA1 GLU 63 H 0.01 0.32 -0.27 -0.55 8.60 8.12 3n6hA1 GLU 63 HA -0.01 0.03 0.37 -0.75 4.29 3.93 3n6hA1 GLU 63 HB2 -0.01 0.08 0.07 -0.04 2.09 2.19 3n6hA1 GLU 63 HB3 0.01 -0.02 0.19 -0.04 1.99 2.13 3n6hA1 GLU 63 HG2 -0.01 -0.02 -0.22 -0.04 2.34 2.05 3n6hA1 GLU 63 HG3 -0.04 -0.00 -0.04 -0.04 2.34 2.22 3n6hA1 ASN 64 H -0.00 0.89 -0.06 -0.55 8.53 8.82 3n6hA1 ASN 64 HA -0.01 0.03 0.39 -0.75 4.76 4.41 3n6hA1 ASN 64 HB2 -0.02 0.05 0.00 -0.04 2.88 2.88 3n6hA1 ASN 64 HB3 -0.02 -0.03 0.02 -0.04 2.79 2.73 3n6hA1 ASN 64 HD21 -0.00 -0.08 -0.09 -0.04 7.03 6.81 3n6hA1 ASN 64 HD22 -0.02 -0.02 -0.13 -0.04 7.74 7.53 3n6hA1 ALA 65 H -0.01 0.33 -0.38 -0.55 8.40 7.79 3n6hA1 ALA 65 HA -0.02 0.04 0.51 -0.75 4.34 4.11 3n6hA1 ALA 65 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 3n6hA1 LEU 66 H -0.01 0.52 -0.15 -0.55 8.37 8.19 3n6hA1 LEU 66 HA -0.01 0.06 0.40 -0.75 4.35 4.05 3n6hA1 LEU 66 HB2 -0.01 0.07 0.11 -0.04 1.64 1.78 3n6hA1 LEU 66 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.52 3n6hA1 LEU 66 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 3n6hA1 LEU 66 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 3n6hA1 LEU 66 HD23 0.01 0.05 -0.06 -0.04 0.89 0.84 3n6hA1 THR 67 H -0.01 0.67 -0.02 -0.55 8.28 8.37 3n6hA1 THR 67 HA -0.00 -0.01 0.31 -0.75 4.39 3.94 3n6hA1 THR 67 HB -0.00 -0.03 -0.01 -0.04 4.32 4.23 3n6hA1 THR 67 HG23 -0.02 -0.02 0.05 -0.04 1.22 1.20 3n6hA1 GLU 68 H -0.01 0.46 -0.42 -0.55 8.60 8.09 3n6hA1 GLU 68 HA 0.02 -0.03 0.49 -0.75 4.29 4.01 3n6hA1 GLU 68 HB2 -0.02 0.20 0.18 -0.04 2.09 2.41 3n6hA1 GLU 68 HB3 -0.03 -0.01 -0.06 -0.04 1.99 1.85 3n6hA1 GLU 68 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.28 3n6hA1 GLU 68 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 3n6hA1 ALA 69 H -0.00 0.39 -0.21 -0.55 8.40 8.03 3n6hA1 ALA 69 HA 0.01 0.00 0.21 -0.75 4.34 3.81 3n6hA1 ALA 69 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 3n6hA1 ILE 70 H 0.03 0.34 -0.40 -0.55 8.25 7.67 3n6hA1 ILE 70 HA 0.02 -0.05 0.26 -0.75 4.18 3.65 3n6hA1 ILE 70 HB 0.02 0.19 0.11 -0.04 1.89 2.17 3n6hA1 ILE 70 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.38 3n6hA1 ILE 70 HG13 0.01 0.14 0.00 -0.04 1.21 1.33 3n6hA1 ILE 70 HG23 0.00 -0.04 -0.09 -0.04 0.93 0.76 3n6hA1 ILE 70 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.88 3n6hA1 PRO 71 HA -0.03 0.02 0.39 -0.51 4.44 4.31 3n6hA1 PRO 71 HB2 -0.10 0.05 -0.04 -0.04 2.28 2.14 3n6hA1 PRO 71 HB3 -0.06 -0.05 0.11 -0.04 2.02 1.98 3n6hA1 PRO 71 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 3n6hA1 PRO 71 HG3 0.01 -0.05 0.08 -0.04 2.03 2.03 3n6hA1 PRO 71 HD2 0.14 0.57 -0.09 -0.04 3.68 4.26 3n6hA1 PRO 71 HD3 0.04 0.10 0.08 -0.04 3.65 3.83 3n6hA1 HIS 72 H 0.19 0.55 -0.38 -0.55 8.41 8.23 3n6hA1 HIS 72 HA -0.00 0.08 0.71 -0.75 4.63 4.67 3n6hA1 HIS 72 HB2 0.00 0.15 0.08 -0.04 3.26 3.46 3n6hA1 HIS 72 HB3 0.00 -0.06 0.15 -0.04 3.20 3.25 3n6hA1 HIS 72 HD2 0.00 -0.04 0.01 -0.04 6.97 6.90 3n6hA1 HIS 72 HE1 -0.00 -0.05 -0.05 -0.04 7.75 7.61 3n6hA1 VAL 73 H 0.04 0.42 -0.19 -0.55 8.24 7.96 3n6hA1 VAL 73 HA 0.03 0.11 0.85 -0.75 4.13 4.37 3n6hA1 VAL 73 HB 0.02 0.02 0.02 -0.04 2.12 2.14 3n6hA1 VAL 73 HG13 0.01 -0.04 -0.14 -0.04 0.97 0.76 3n6hA1 VAL 73 HG23 0.04 0.09 -0.30 -0.04 0.95 0.74 3n6hA1 VAL 74 H 0.00 0.58 0.21 -0.55 8.24 8.48 3n6hA1 VAL 74 HA -0.01 -0.04 0.33 -0.75 4.13 3.66 3n6hA1 VAL 74 HB -0.01 0.00 0.03 -0.04 2.12 2.10 3n6hA1 VAL 74 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.70 3n6hA1 VAL 74 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.87 3n6hA1 GLY 75 H -0.02 0.96 0.39 -0.55 8.43 9.22 3n6hA1 GLY 75 HA2 -0.02 -0.06 0.34 -0.51 4.01 3.76 3n6hA1 GLY 75 HA3 -0.02 0.08 0.49 -0.51 4.01 4.04 3n6hA1 ARG 76 H -0.01 0.42 -0.21 -0.55 8.46 8.10 3n6hA1 ARG 76 HA -0.02 0.16 0.85 -0.75 4.34 4.58 3n6hA1 ARG 76 HB2 -0.00 0.28 0.02 -0.04 1.90 2.16 3n6hA1 ARG 76 HB3 -0.00 -0.03 -0.06 -0.04 1.80 1.67 3n6hA1 ARG 76 HG2 -0.01 -0.08 -0.03 -0.04 1.67 1.52 3n6hA1 ARG 76 HG3 -0.01 0.04 -0.29 -0.04 1.67 1.36 3n6hA1 ARG 76 HD2 0.02 0.25 -0.18 -0.04 3.22 3.27 3n6hA1 ARG 76 HD3 0.02 -0.11 -0.03 -0.04 3.22 3.06 3n6hA1 PRO 77 HA -0.05 0.20 0.65 -0.51 4.44 4.72 3n6hA1 PRO 77 HB2 -0.05 -0.15 0.03 -0.04 2.28 2.06 3n6hA1 PRO 77 HB3 -0.05 0.10 0.08 -0.04 2.02 2.12 3n6hA1 PRO 77 HG2 -0.02 -0.07 0.09 -0.04 2.03 1.99 3n6hA1 PRO 77 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 3n6hA1 PRO 77 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 3n6hA1 PRO 77 HD3 -0.02 0.21 0.23 -0.04 3.65 4.03 3n6hA1 ILE 78 H -0.09 0.63 0.26 -0.55 8.25 8.51 3n6hA1 ILE 78 HA -0.03 0.09 0.42 -0.75 4.18 3.91 3n6hA1 ILE 78 HB -0.13 0.06 0.13 -0.04 1.89 1.91 3n6hA1 ILE 78 HG12 -0.02 0.05 0.04 -0.04 1.49 1.52 3n6hA1 ILE 78 HG13 -0.03 0.03 -0.02 -0.04 1.21 1.14 3n6hA1 ILE 78 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.79 3n6hA1 ILE 78 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 3n6hA1 SER 79 H -0.06 0.07 -0.34 -0.55 8.46 7.58 3n6hA1 SER 79 HA -0.00 0.12 0.38 -0.75 4.49 4.22 3n6hA1 SER 79 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 3n6hA1 SER 79 HB3 -0.03 0.01 0.06 -0.04 3.93 3.94 3n6hA1 ILE 80 H -0.01 0.44 -0.40 -0.55 8.25 7.73 3n6hA1 ILE 80 HA 0.01 0.19 0.92 -0.75 4.18 4.55 3n6hA1 ILE 80 HB 0.01 -0.11 0.20 -0.04 1.89 1.95 3n6hA1 ILE 80 HG12 -0.01 0.01 0.05 -0.04 1.49 1.50 3n6hA1 ILE 80 HG13 0.00 0.12 -0.08 -0.04 1.21 1.21 3n6hA1 ILE 80 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.82 3n6hA1 ILE 80 HD13 0.01 -0.01 0.02 -0.04 0.88 0.85 3n6hA1 LEU 81 H 0.01 0.46 -0.33 -0.55 8.37 7.97 3n6hA1 LEU 81 HA 0.02 0.05 0.26 -0.75 4.35 3.92 3n6hA1 LEU 81 HB2 0.02 -0.04 0.02 -0.04 1.64 1.60 3n6hA1 LEU 81 HB3 0.01 0.16 0.12 -0.04 1.64 1.89 3n6hA1 LEU 81 HG 0.02 -0.05 -0.14 -0.04 1.64 1.43 3n6hA1 LEU 81 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 3n6hA1 LEU 81 HD23 0.02 -0.00 0.02 -0.04 0.89 0.88 3n6hA1 ASN 82 H 0.02 0.16 -0.24 -0.55 8.53 7.92 3n6hA1 ASN 82 HA 0.03 0.06 0.39 -0.75 4.76 4.48 3n6hA1 ASN 82 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 3n6hA1 ASN 82 HB3 0.02 0.03 -0.05 -0.04 2.79 2.74 3n6hA1 ASN 82 HD21 0.01 0.06 0.00 -0.04 7.03 7.06 3n6hA1 ASN 82 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 3n6hA1 LYS 83 H 0.02 0.15 -0.22 -0.55 8.42 7.82 3n6hA1 LYS 83 HA 0.02 0.02 0.46 -0.75 4.32 4.07 3n6hA1 LYS 83 HB2 0.02 -0.07 0.13 -0.04 1.87 1.90 3n6hA1 LYS 83 HB3 0.02 0.12 0.15 -0.04 1.79 2.04 3n6hA1 LYS 83 HG2 0.03 0.04 -0.10 -0.04 1.46 1.38 3n6hA1 LYS 83 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 3n6hA1 LYS 83 HD2 0.01 -0.03 0.02 -0.04 1.69 1.66 3n6hA1 LYS 83 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 3n6hA1 LYS 83 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3n6hA1 LYS 83 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3n6hA1 ILE 84 H 0.03 0.49 -0.02 -0.55 8.25 8.19 3n6hA1 ILE 84 HA 0.04 0.05 0.33 -0.75 4.18 3.85 3n6hA1 ILE 84 HB 0.03 0.01 0.10 -0.04 1.89 2.00 3n6hA1 ILE 84 HG12 0.03 0.12 0.03 -0.04 1.49 1.62 3n6hA1 ILE 84 HG13 0.02 -0.03 -0.00 -0.04 1.21 1.16 3n6hA1 ILE 84 HG23 0.03 0.02 -0.16 -0.04 0.93 0.79 3n6hA1 ILE 84 HD13 0.01 -0.04 -0.22 -0.04 0.88 0.59 3n6hA1 VAL 85 H 0.05 0.66 -0.13 -0.55 8.24 8.27 3n6hA1 VAL 85 HA 0.06 0.01 0.41 -0.75 4.13 3.86 3n6hA1 VAL 85 HB 0.07 0.08 0.12 -0.04 2.12 2.35 3n6hA1 VAL 85 HG13 0.15 -0.03 -0.12 -0.04 0.97 0.93 3n6hA1 VAL 85 HG23 0.05 -0.01 -0.01 -0.04 0.95 0.94 3n6hA1 ASN 86 H 0.07 0.39 -0.21 -0.55 8.53 8.24 3n6hA1 ASN 86 HA 0.19 0.02 0.35 -0.75 4.76 4.57 3n6hA1 ASN 86 HB2 0.04 0.16 0.17 -0.04 2.88 3.21 3n6hA1 ASN 86 HB3 0.04 -0.03 0.04 -0.04 2.79 2.79 3n6hA1 ASN 86 HD21 -0.11 -0.07 -0.00 -0.04 7.03 6.81 3n6hA1 ASN 86 HD22 -0.03 0.00 -0.01 -0.04 7.74 7.66 3n6hA1 ASP 87 H 0.06 0.72 -0.11 -0.55 8.40 8.52 3n6hA1 ASP 87 HA 0.04 -0.07 0.38 -0.75 4.63 4.23 3n6hA1 ASP 87 HB2 0.04 0.22 0.09 -0.04 2.71 3.03 3n6hA1 ASP 87 HB3 0.03 -0.06 0.09 -0.04 2.70 2.73 3n6hA1 HIS 89 HA 0.03 -0.13 0.26 -0.75 4.63 4.04 3n6hA1 HIS 89 HB2 0.03 0.21 0.01 -0.04 3.26 3.47 3n6hA1 HIS 89 HB3 0.03 -0.12 -0.03 -0.04 3.20 3.04 3n6hA1 HIS 89 HD2 0.04 0.24 0.08 -0.04 6.97 7.29 3n6hA1 HIS 89 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.74 3n6hA1 ASN 90 H 0.07 0.41 -1.48 -0.55 8.53 6.99 3n6hA1 ASN 90 HA 0.05 0.11 0.79 -0.75 4.76 4.96 3n6hA1 ASN 90 HB2 0.03 -0.06 0.08 -0.04 2.88 2.88 3n6hA1 ASN 90 HB3 0.04 -0.08 0.01 -0.04 2.79 2.72 3n6hA1 ASN 90 HD21 0.07 0.20 -0.06 -0.04 7.03 7.20 3n6hA1 ASN 90 HD22 0.10 -0.12 -0.50 -0.04 7.74 7.18 3n6hA1 ALA 104 HA 0.26 -0.09 0.14 -0.75 4.34 3.90 3n6hA1 ALA 104 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 3n6hA1 TRP 105 H -0.16 0.15 0.13 -0.55 7.97 7.54 3n6hA1 TRP 105 HA -0.16 0.21 0.65 -0.75 4.62 4.57 3n6hA1 TRP 105 HB2 -0.33 0.01 0.22 -0.04 3.23 3.08 3n6hA1 TRP 105 HB3 -0.27 0.01 0.09 -0.04 3.23 3.01 3n6hA1 TRP 105 HD1 -0.04 0.02 0.02 -0.04 7.22 7.18 3n6hA1 TRP 105 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.14 3n6hA1 TRP 105 HE3 -0.11 -0.03 -0.03 -0.04 7.59 7.38 3n6hA1 TRP 105 HZ2 -0.02 0.01 0.00 -0.04 7.44 7.39 3n6hA1 TRP 105 HZ3 -0.05 -0.05 0.01 -0.04 7.13 7.00 3n6hA1 TRP 105 HH2 -0.03 0.00 0.01 -0.04 7.19 7.13 3n6hA1 THR 106 H -0.65 0.15 0.23 -0.55 8.28 7.46 3n6hA1 THR 106 HA -0.07 0.14 0.63 -0.75 4.39 4.35 3n6hA1 THR 106 HB -0.26 0.06 0.16 -0.04 4.32 4.24 3n6hA1 THR 106 HG23 -0.05 0.03 0.09 -0.04 1.22 1.24 3n6hA1 PHE 107 H -0.86 0.02 -0.09 -0.55 8.34 6.86 3n6hA1 PHE 107 HA 0.00 0.17 -0.08 -0.75 4.62 3.96 3n6hA1 PHE 107 HB2 -0.02 0.01 -0.01 -0.04 3.15 3.09 3n6hA1 PHE 107 HB3 0.00 0.10 -0.07 -0.04 3.06 3.04 3n6hA1 PHE 107 HD2 0.03 0.09 -0.22 -0.04 7.28 7.13 3n6hA1 PHE 107 HE2 0.06 0.13 0.03 -0.04 7.38 7.56 3n6hA1 PHE 107 HZ 0.07 0.04 0.06 -0.04 7.32 7.45 3n6hA1 GLU 108 H 0.04 0.10 -0.20 -0.55 8.60 8.00 3n6hA1 GLU 108 HA -0.10 0.13 0.40 -0.75 4.29 3.97 3n6hA1 GLU 108 HB2 -0.09 -0.01 0.05 -0.04 2.09 2.00 3n6hA1 GLU 108 HB3 -0.12 0.06 0.00 -0.04 1.99 1.89 3n6hA1 GLU 108 HG2 -0.34 0.01 -0.10 -0.04 2.34 1.87 3n6hA1 GLU 108 HG3 -0.27 0.02 0.02 -0.04 2.34 2.07 3n6hA1 LEU 109 H -0.07 0.07 -0.51 -0.55 8.37 7.31 3n6hA1 LEU 109 HA -0.09 0.11 0.32 -0.75 4.35 3.93 3n6hA1 LEU 109 HB2 -0.03 0.01 0.11 -0.04 1.64 1.69 3n6hA1 LEU 109 HB3 -0.02 -0.08 -0.07 -0.04 1.64 1.43 3n6hA1 LEU 109 HG -0.07 0.07 0.04 -0.04 1.64 1.64 3n6hA1 LEU 109 HD13 0.04 -0.02 0.04 -0.04 0.93 0.96 3n6hA1 LEU 109 HD23 -0.08 0.00 -0.05 -0.04 0.89 0.72 3n6hA1 ARG 110 H -0.04 0.82 0.11 -0.55 8.46 8.80 3n6hA1 ARG 110 HA -0.03 -0.04 0.40 -0.75 4.34 3.91 3n6hA1 ARG 110 HB2 -0.02 0.05 0.20 -0.04 1.90 2.08 3n6hA1 ARG 110 HB3 -0.01 0.06 0.01 -0.04 1.80 1.82 3n6hA1 ARG 110 HG2 -0.06 -0.07 0.09 -0.04 1.67 1.59 3n6hA1 ARG 110 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.59 3n6hA1 ARG 110 HD2 -0.05 0.01 -0.09 -0.04 3.22 3.05 3n6hA1 ARG 110 HD3 -0.08 0.09 -0.05 -0.04 3.22 3.13 3n6hA1 VAL 111 H -0.04 0.29 -0.58 -0.55 8.24 7.36 3n6hA1 VAL 111 HA -0.10 0.03 0.44 -0.75 4.13 3.74 3n6hA1 VAL 111 HB -0.00 0.03 0.08 -0.04 2.12 2.19 3n6hA1 VAL 111 HG13 -0.08 0.06 0.08 -0.04 0.97 0.99 3n6hA1 VAL 111 HG23 0.09 -0.03 -0.05 -0.04 0.95 0.92 3n6hA1 ASN 112 H -0.04 0.31 -0.06 -0.55 8.53 8.19 3n6hA1 ASN 112 HA 0.12 0.39 0.67 -0.75 4.76 5.19 3n6hA1 ASN 112 HB2 0.00 0.13 0.16 -0.04 2.88 3.12 3n6hA1 ASN 112 HB3 0.09 -0.13 0.12 -0.04 2.79 2.83 3n6hA1 ASN 112 HD21 -0.41 -0.12 -0.11 -0.04 7.03 6.36 3n6hA1 ASN 112 HD22 0.24 0.22 -0.18 -0.04 7.74 7.99 3n6hA1 ALA 113 H -0.01 0.31 -0.33 -0.55 8.40 7.83 3n6hA1 ALA 113 HA 0.03 0.01 0.53 -0.75 4.34 4.16 3n6hA1 ALA 113 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3n6hA1 VAL 114 H -0.05 0.57 0.06 -0.55 8.24 8.27 3n6hA1 VAL 114 HA -0.02 0.04 0.43 -0.75 4.13 3.82 3n6hA1 VAL 114 HB -0.11 0.08 0.15 -0.04 2.12 2.21 3n6hA1 VAL 114 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.90 3n6hA1 VAL 114 HG23 -0.32 0.10 0.08 -0.04 0.95 0.76 3n6hA1 ALA 115 H 0.05 0.61 -0.25 -0.55 8.40 8.26 3n6hA1 ALA 115 HA 0.08 -0.12 0.44 -0.75 4.34 3.99 3n6hA1 ALA 115 HB3 0.12 0.05 0.17 -0.04 1.41 1.71 3n6hA1 ALA 116 H 0.07 0.44 -0.30 -0.55 8.40 8.05 3n6hA1 ALA 116 HA 0.07 -0.02 0.41 -0.75 4.34 4.04 3n6hA1 ALA 116 HB3 0.07 0.05 -0.07 -0.04 1.41 1.42 3n6hA1 LEU 117 H 0.03 0.53 -0.15 -0.55 8.37 8.24 3n6hA1 LEU 117 HA 0.02 -0.01 0.32 -0.75 4.35 3.93 3n6hA1 LEU 117 HB2 0.02 0.11 0.09 -0.04 1.64 1.81 3n6hA1 LEU 117 HB3 0.02 0.11 0.04 -0.04 1.64 1.77 3n6hA1 LEU 117 HG 0.01 -0.00 -0.08 -0.04 1.64 1.53 3n6hA1 LEU 117 HD13 0.02 0.01 -0.15 -0.04 0.93 0.78 3n6hA1 LEU 117 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.73 3n6hA1 GLU 118 H 0.04 0.63 -0.10 -0.55 8.60 8.63 3n6hA1 GLU 118 HA 0.03 0.03 0.32 -0.75 4.29 3.91 3n6hA1 GLU 118 HB2 0.07 0.12 0.11 -0.04 2.09 2.35 3n6hA1 GLU 118 HB3 0.05 0.03 0.14 -0.04 1.99 2.17 3n6hA1 GLU 118 HG2 0.04 -0.01 -0.10 -0.04 2.34 2.23 3n6hA1 GLU 118 HG3 0.05 0.04 0.01 -0.04 2.34 2.40 3n6hA1 ALA 119 H 0.03 0.49 -0.37 -0.55 8.40 8.00 3n6hA1 ALA 119 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 3n6hA1 ALA 119 HB3 -0.00 0.05 0.21 -0.04 1.41 1.63 3n6hA1 ALA 120 H 0.01 0.48 -0.23 -0.55 8.40 8.11 3n6hA1 ALA 120 HA -0.01 -0.03 -0.03 -0.75 4.34 3.52 3n6hA1 ALA 120 HB3 0.01 0.04 -0.16 -0.04 1.41 1.25 3n6hA1 LEU 121 H 0.01 0.62 -0.19 -0.55 8.37 8.26 3n6hA1 LEU 121 HA 0.01 -0.02 0.52 -0.75 4.35 4.10 3n6hA1 LEU 121 HB2 0.02 0.10 0.09 -0.04 1.64 1.80 3n6hA1 LEU 121 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 3n6hA1 LEU 121 HG 0.01 0.06 -0.04 -0.04 1.64 1.63 3n6hA1 LEU 121 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.77 3n6hA1 LEU 121 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 3n6hA1 LEU 122 H 0.00 0.60 -0.15 -0.55 8.37 8.28 3n6hA1 LEU 122 HA 0.01 0.07 0.52 -0.75 4.35 4.20 3n6hA1 LEU 122 HB2 -0.02 0.07 0.13 -0.04 1.64 1.79 3n6hA1 LEU 122 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.54 3n6hA1 LEU 122 HG 0.02 0.13 0.02 -0.04 1.64 1.77 3n6hA1 LEU 122 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 3n6hA1 LEU 122 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3n6hA1 ASP 123 H -0.02 0.39 -0.29 -0.55 8.40 7.93 3n6hA1 ASP 123 HA -0.07 -0.18 0.56 -0.75 4.63 4.18 3n6hA1 ASP 123 HB2 -0.04 0.27 0.25 -0.04 2.71 3.15 3n6hA1 ASP 123 HB3 -0.02 0.11 0.30 -0.04 2.70 3.05 3n6hA1 LEU 124 H -0.00 0.45 -0.10 -0.55 8.37 8.17 3n6hA1 LEU 124 HA 0.01 -0.01 0.19 -0.75 4.35 3.79 3n6hA1 LEU 124 HB2 0.01 0.20 0.12 -0.04 1.64 1.93 3n6hA1 LEU 124 HB3 0.03 -0.10 0.04 -0.04 1.64 1.57 3n6hA1 LEU 124 HG 0.01 0.10 -0.01 -0.04 1.64 1.70 3n6hA1 LEU 124 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 3n6hA1 LEU 124 HD23 0.06 -0.01 -0.36 -0.04 0.89 0.53 3n6hA1 GLY 126 HA2 0.02 -0.06 0.33 -0.51 4.01 3.78 3n6hA1 GLY 126 HA3 -0.00 0.00 0.29 -0.51 4.01 3.79 3n6hA1 GLN 127 H -0.01 0.67 -0.82 -0.55 8.47 7.76 3n6hA1 GLN 127 HA -0.08 -0.04 0.45 -0.75 4.36 3.94 3n6hA1 GLN 127 HB2 -0.08 0.14 0.16 -0.04 2.15 2.32 3n6hA1 GLN 127 HB3 -0.42 -0.08 0.00 -0.04 2.02 1.48 3n6hA1 GLN 127 HG2 -0.16 -0.04 -0.09 -0.04 2.40 2.06 3n6hA1 GLN 127 HG3 -0.09 0.16 -0.04 -0.04 2.39 2.37 3n6hA1 GLN 127 HE21 -0.05 0.73 0.19 -0.04 6.97 7.81 3n6hA1 GLN 127 HE22 -0.06 -0.15 -0.11 -0.04 7.69 7.32 3n6hA1 PHE 128 H 0.19 0.56 0.34 -0.55 8.34 8.88 3n6hA1 PHE 128 HA 0.08 0.05 0.46 -0.75 4.62 4.46 3n6hA1 PHE 128 HB2 0.07 -0.04 0.12 -0.04 3.15 3.25 3n6hA1 PHE 128 HB3 0.02 0.02 0.00 -0.04 3.06 3.07 3n6hA1 PHE 128 HD2 0.04 -0.01 -0.03 -0.04 7.28 7.24 3n6hA1 PHE 128 HE2 0.01 0.02 0.00 -0.04 7.38 7.37 3n6hA1 PHE 128 HZ 0.01 0.04 -0.07 -0.04 7.32 7.26 3n6hA1 LEU 129 H 0.05 0.13 -0.26 -0.55 8.37 7.75 3n6hA1 LEU 129 HA -0.24 0.11 0.58 -0.75 4.35 4.05 3n6hA1 LEU 129 HB2 0.01 0.05 0.04 -0.04 1.64 1.69 3n6hA1 LEU 129 HB3 -0.03 0.00 0.05 -0.04 1.64 1.62 3n6hA1 LEU 129 HG 0.15 -0.09 -0.13 -0.04 1.64 1.54 3n6hA1 LEU 129 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 3n6hA1 LEU 129 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 3n6hA1 GLY 130 H -0.04 0.20 -0.43 -0.55 8.43 7.61 3n6hA1 GLY 130 HA2 -0.04 0.01 0.32 -0.51 4.01 3.79 3n6hA1 GLY 130 HA3 -0.05 -0.01 0.41 -0.51 4.01 3.85 3n6hA1 VAL 131 H -0.01 0.49 0.08 -0.55 8.24 8.24 3n6hA1 VAL 131 HA -0.01 0.19 0.74 -0.75 4.13 4.31 3n6hA1 VAL 131 HB 0.00 0.04 0.04 -0.04 2.12 2.16 3n6hA1 VAL 131 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.78 3n6hA1 VAL 131 HG23 0.00 -0.03 -0.16 -0.04 0.95 0.72 3n6hA1 PRO 132 HA 0.09 0.25 0.61 -0.51 4.44 4.88 3n6hA1 PRO 132 HB2 0.14 -0.15 0.01 -0.04 2.28 2.23 3n6hA1 PRO 132 HB3 0.12 0.22 0.09 -0.04 2.02 2.41 3n6hA1 PRO 132 HG2 0.02 -0.11 0.06 -0.04 2.03 1.95 3n6hA1 PRO 132 HG3 -0.00 0.12 0.04 -0.04 2.03 2.14 3n6hA1 PRO 132 HD2 0.01 0.10 0.21 -0.04 3.68 3.95 3n6hA1 PRO 132 HD3 0.01 0.21 0.02 -0.04 3.65 3.85 3n6hA1 VAL 133 H -0.01 0.59 0.15 -0.55 8.24 8.42 3n6hA1 VAL 133 HA 0.02 0.13 0.37 -0.75 4.13 3.90 3n6hA1 VAL 133 HB -0.16 -0.01 -0.02 -0.04 2.12 1.89 3n6hA1 VAL 133 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 3n6hA1 VAL 133 HG23 -0.13 0.08 -0.30 -0.04 0.95 0.55 3n6hA1 ALA 134 H 0.46 0.10 -0.33 -0.55 8.40 8.08 3n6hA1 ALA 134 HA 0.05 0.10 0.23 -0.75 4.34 3.97 3n6hA1 ALA 134 HB3 -0.08 0.01 0.00 -0.04 1.41 1.30 3n6hA1 GLU 135 H 0.04 0.48 -0.41 -0.55 8.60 8.16 3n6hA1 GLU 135 HA -0.01 0.07 0.91 -0.75 4.29 4.50 3n6hA1 GLU 135 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 3n6hA1 GLU 135 HB3 -0.00 0.02 0.05 -0.04 1.99 2.02 3n6hA1 GLU 135 HG2 -0.01 0.06 0.13 -0.04 2.34 2.48 3n6hA1 GLU 135 HG3 -0.01 -0.58 0.15 -0.04 2.34 1.85 3n6hA1 LEU 136 H 0.02 0.66 -0.19 -0.55 8.37 8.32 3n6hA1 LEU 136 HA 0.01 0.10 0.60 -0.75 4.35 4.30 3n6hA1 LEU 136 HB2 0.02 0.06 0.08 -0.04 1.64 1.75 3n6hA1 LEU 136 HB3 0.01 -0.10 0.11 -0.04 1.64 1.62 3n6hA1 LEU 136 HG 0.02 0.03 -0.05 -0.04 1.64 1.60 3n6hA1 LEU 136 HD13 0.02 -0.02 0.07 -0.04 0.93 0.96 3n6hA1 LEU 136 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.74 3n6hA1 LEU 137 H -0.00 0.25 -0.40 -0.55 8.37 7.67 3n6hA1 LEU 137 HA -0.02 0.01 0.76 -0.75 4.35 4.35 3n6hA1 LEU 137 HB2 -0.02 0.11 0.01 -0.04 1.64 1.70 3n6hA1 LEU 137 HB3 -0.05 -0.00 -0.07 -0.04 1.64 1.47 3n6hA1 LEU 137 HG 0.01 0.09 -0.26 -0.04 1.64 1.43 3n6hA1 LEU 137 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.64 3n6hA1 LEU 137 HD23 0.00 0.01 -0.23 -0.04 0.89 0.62 3n6hA1 GLY 138 H -0.04 0.05 0.11 -0.55 8.43 8.00 3n6hA1 GLY 138 HA2 -0.06 -0.05 0.30 -0.51 4.01 3.69 3n6hA1 GLY 138 HA3 -0.08 0.15 0.24 -0.51 4.01 3.80 3n6hA1 PRO 139 HA -0.04 -0.02 0.50 -0.51 4.44 4.37 3n6hA1 PRO 139 HB2 -0.04 -0.00 0.11 -0.04 2.28 2.31 3n6hA1 PRO 139 HB3 -0.05 -0.12 0.13 -0.04 2.02 1.95 3n6hA1 PRO 139 HG2 -0.06 0.36 0.03 -0.04 2.03 2.32 3n6hA1 PRO 139 HG3 -0.07 -0.09 0.11 -0.04 2.03 1.94 3n6hA1 PRO 139 HD2 -0.09 0.27 0.20 -0.04 3.68 4.02 3n6hA1 PRO 139 HD3 -0.09 -0.05 0.20 -0.04 3.65 3.67 3n6hA1 GLY 140 H -0.04 0.53 -0.37 -0.55 8.43 8.00 3n6hA1 GLY 140 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 3n6hA1 GLY 140 HA3 -0.02 0.03 0.68 -0.51 4.01 4.18 3n6hA1 LYS 141 H -0.02 -0.05 0.04 -0.55 8.42 7.84 3n6hA1 LYS 141 HA -0.04 0.11 0.31 -0.75 4.32 3.94 3n6hA1 LYS 141 HB2 -0.03 -0.14 -0.17 -0.04 1.87 1.50 3n6hA1 LYS 141 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 3n6hA1 LYS 141 HG2 -0.03 -0.04 -0.37 -0.04 1.46 0.97 3n6hA1 LYS 141 HG3 -0.06 0.15 -0.02 -0.04 1.46 1.49 3n6hA1 LYS 141 HD2 -0.07 0.02 -0.05 -0.04 1.69 1.55 3n6hA1 LYS 141 HD3 -0.06 -0.10 -0.05 -0.04 1.68 1.43 3n6hA1 LYS 141 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 3n6hA1 LYS 141 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 3n6hA1 GLN 142 H -0.03 0.76 0.44 -0.55 8.47 9.09 3n6hA1 GLN 142 HA -0.02 0.05 0.67 -0.75 4.36 4.30 3n6hA1 GLN 142 HB2 -0.02 0.15 -0.00 -0.04 2.15 2.24 3n6hA1 GLN 142 HB3 -0.01 -0.13 -0.02 -0.04 2.02 1.82 3n6hA1 GLN 142 HG2 -0.04 0.26 -0.13 -0.04 2.40 2.45 3n6hA1 GLN 142 HG3 -0.04 -0.01 -0.66 -0.04 2.39 1.63 3n6hA1 GLN 142 HE21 -0.03 -0.12 -0.15 -0.04 6.97 6.63 3n6hA1 GLN 142 HE22 -0.03 0.41 -0.52 -0.04 7.69 7.50 3n6hA1 ARG 143 H -0.02 0.46 0.34 -0.55 8.46 8.69 3n6hA1 ARG 143 HA -0.01 0.07 0.75 -0.75 4.34 4.40 3n6hA1 ARG 143 HB2 -0.00 -0.12 0.18 -0.04 1.90 1.92 3n6hA1 ARG 143 HB3 0.00 0.09 -0.08 -0.04 1.80 1.77 3n6hA1 ARG 143 HG2 -0.00 0.05 0.14 -0.04 1.67 1.81 3n6hA1 ARG 143 HG3 0.00 -0.07 -0.27 -0.04 1.67 1.29 3n6hA1 ARG 143 HD2 0.04 0.07 0.00 -0.04 3.22 3.30 3n6hA1 ARG 143 HD3 0.03 0.06 0.09 -0.04 3.22 3.36 3n6hA1 ASP 144 H -0.02 0.09 0.17 -0.55 8.40 8.10 3n6hA1 ASP 144 HA -0.06 0.27 1.07 -0.75 4.63 5.16 3n6hA1 ASP 144 HB2 -0.03 0.00 0.18 -0.04 2.71 2.82 3n6hA1 ASP 144 HB3 -0.04 0.05 0.02 -0.04 2.70 2.70 3n6hA1 GLU 145 H -0.01 0.07 0.11 -0.55 8.60 8.23 3n6hA1 GLU 145 HA -0.01 0.42 0.82 -0.75 4.29 4.77 3n6hA1 GLU 145 HB2 0.01 -0.00 -0.17 -0.04 2.09 1.89 3n6hA1 GLU 145 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.91 3n6hA1 GLU 145 HG2 -0.00 -0.13 0.02 -0.04 2.34 2.18 3n6hA1 GLU 145 HG3 0.01 0.04 -0.01 -0.04 2.34 2.33 3n6hA1 VAL 146 H 0.03 0.55 0.25 -0.55 8.24 8.51 3n6hA1 VAL 146 HA 0.06 0.21 0.81 -0.75 4.13 4.44 3n6hA1 VAL 146 HB 0.09 -0.08 0.08 -0.04 2.12 2.17 3n6hA1 VAL 146 HG13 0.18 0.02 -0.18 -0.04 0.97 0.95 3n6hA1 VAL 146 HG23 0.04 0.08 -0.32 -0.04 0.95 0.71 3n6hA1 THR 147 H 0.05 0.24 0.14 -0.55 8.28 8.16 3n6hA1 THR 147 HA 0.05 0.17 0.69 -0.75 4.39 4.54 3n6hA1 THR 147 HB 0.03 0.05 0.08 -0.04 4.32 4.43 3n6hA1 THR 147 HG23 0.01 0.01 -0.06 -0.04 1.22 1.13 3n6hA1 VAL 148 H 0.08 0.72 0.32 -0.55 8.24 8.81 3n6hA1 VAL 148 HA 0.00 -0.07 0.92 -0.75 4.13 4.23 3n6hA1 VAL 148 HB 0.13 0.08 -0.03 -0.04 2.12 2.25 3n6hA1 VAL 148 HG13 0.21 0.02 -0.25 -0.04 0.97 0.91 3n6hA1 VAL 148 HG23 0.22 -0.02 -0.31 -0.04 0.95 0.79 3n6hA1 LEU 149 H -0.15 0.43 -0.05 -0.55 8.37 8.05 3n6hA1 LEU 149 HA -0.36 0.22 0.84 -0.75 4.35 4.29 3n6hA1 LEU 149 HB2 -0.37 0.01 -0.42 -0.04 1.64 0.81 3n6hA1 LEU 149 HB3 -0.23 0.01 -0.31 -0.04 1.64 1.07 3n6hA1 LEU 149 HG -0.24 0.08 -0.61 -0.04 1.64 0.83 3n6hA1 LEU 149 HD13 -0.39 -0.04 -0.48 -0.04 0.93 -0.02 3n6hA1 LEU 149 HD23 -0.23 0.02 -0.37 -0.04 0.89 0.26 3n6hA1 GLY 150 H -1.06 0.88 0.32 -0.55 8.43 8.02 3n6hA1 GLY 150 HA2 -1.07 0.05 0.75 -0.51 4.01 3.23 3n6hA1 GLY 150 HA3 -1.12 0.03 0.32 -0.51 4.01 2.73 3n6hA1 TYR 151 H -0.05 0.16 0.01 -0.55 8.29 7.86 3n6hA1 TYR 151 HA -0.09 0.12 0.61 -0.75 4.56 4.44 3n6hA1 TYR 151 HB2 -0.05 0.04 0.18 -0.04 3.06 3.19 3n6hA1 TYR 151 HB3 0.29 -0.03 0.21 -0.04 2.98 3.41 3n6hA1 TYR 151 HD2 -0.22 0.15 -0.10 -0.04 7.15 6.94 3n6hA1 TYR 151 HE2 -0.25 -0.05 -0.10 -0.04 6.85 6.41 3n6hA1 LEU 152 H 0.11 0.59 0.40 -0.55 8.37 8.93 3n6hA1 LEU 152 HA 0.46 0.07 0.66 -0.75 4.35 4.79 3n6hA1 LEU 152 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 3n6hA1 LEU 152 HB3 0.05 0.02 0.01 -0.04 1.64 1.69 3n6hA1 LEU 152 HG 0.10 0.08 -0.03 -0.04 1.64 1.75 3n6hA1 LEU 152 HD13 -0.26 -0.01 -0.10 -0.04 0.93 0.53 3n6hA1 LEU 152 HD23 0.06 -0.00 -0.22 -0.04 0.89 0.70 3n6hA1 PHE 153 H 0.56 0.25 0.23 -0.55 8.34 8.83 3n6hA1 PHE 153 HA -0.07 0.08 0.91 -0.75 4.62 4.79 3n6hA1 PHE 153 HB2 -0.28 -0.01 0.01 -0.04 3.15 2.82 3n6hA1 PHE 153 HB3 -0.26 0.27 0.11 -0.04 3.06 3.14 3n6hA1 PHE 153 HD2 -0.08 0.11 -0.13 -0.04 7.28 7.13 3n6hA1 PHE 153 HE2 -0.63 -0.02 -0.06 -0.04 7.38 6.63 3n6hA1 PHE 153 HZ -0.78 -0.06 -0.05 -0.04 7.32 6.39 3n6hA1 TYR 154 H 0.12 0.19 0.23 -0.55 8.29 8.29 3n6hA1 TYR 154 HA 0.13 0.13 0.84 -0.75 4.56 4.90 3n6hA1 TYR 154 HB2 -0.01 0.02 0.14 -0.04 3.06 3.16 3n6hA1 TYR 154 HB3 0.11 0.10 0.08 -0.04 2.98 3.22 3n6hA1 TYR 154 HD2 0.14 0.15 0.16 -0.04 7.15 7.55 3n6hA1 TYR 154 HE2 0.15 -0.09 -0.09 -0.04 6.85 6.78 3n6hA1 VAL 155 H 0.18 0.71 0.23 -0.55 8.24 8.81 3n6hA1 VAL 155 HA -0.10 0.15 0.91 -0.75 4.13 4.33 3n6hA1 VAL 155 HB 0.05 -0.17 0.13 -0.04 2.12 2.08 3n6hA1 VAL 155 HG13 -0.10 0.07 -0.13 -0.04 0.97 0.77 3n6hA1 VAL 155 HG23 0.11 0.03 -0.14 -0.04 0.95 0.90 3n6hA1 GLY 156 H -0.12 0.24 0.12 -0.55 8.43 8.12 3n6hA1 GLY 156 HA2 0.05 0.02 0.48 -0.51 4.01 4.05 3n6hA1 GLY 156 HA3 0.00 0.13 0.22 -0.51 4.01 3.85 3n6hA1 ASP 157 H 0.11 0.14 0.12 -0.55 8.40 8.23 3n6hA1 ASP 157 HA -0.08 0.03 0.59 -0.75 4.63 4.41 3n6hA1 ASP 157 HB2 -0.00 0.03 0.17 -0.04 2.71 2.87 3n6hA1 ASP 157 HB3 -0.10 0.05 0.21 -0.04 2.70 2.81 3n6hA1 ASP 158 H -0.21 0.28 0.25 -0.55 8.40 8.18 3n6hA1 ASP 158 HA -0.38 0.10 0.33 -0.75 4.63 3.93 3n6hA1 ASP 158 HB2 -0.13 0.02 0.09 -0.04 2.71 2.66 3n6hA1 ASP 158 HB3 -0.56 0.12 0.13 -0.04 2.70 2.35 3n6hA1 LYS 159 H -0.12 -0.01 -0.18 -0.55 8.42 7.56 3n6hA1 LYS 159 HA -0.10 0.15 0.39 -0.75 4.32 4.00 3n6hA1 LYS 159 HB2 -0.08 -0.08 0.06 -0.04 1.87 1.72 3n6hA1 LYS 159 HB3 -0.08 0.02 0.01 -0.04 1.79 1.70 3n6hA1 LYS 159 HG2 -0.06 0.03 0.06 -0.04 1.46 1.45 3n6hA1 LYS 159 HG3 -0.07 0.01 0.07 -0.04 1.46 1.44 3n6hA1 LYS 159 HD2 -0.05 -0.05 0.05 -0.04 1.69 1.60 3n6hA1 LYS 159 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.61 3n6hA1 LYS 159 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 3n6hA1 LYS 159 HE3 -0.05 0.05 0.06 -0.04 2.99 3.01 3n6hA1 ILE 160 H -0.17 0.16 -0.36 -0.55 8.25 7.33 3n6hA1 ILE 160 HA -0.15 0.01 0.48 -0.75 4.18 3.77 3n6hA1 ILE 160 HB -0.27 0.13 0.12 -0.04 1.89 1.83 3n6hA1 ILE 160 HG12 -0.16 0.03 0.07 -0.04 1.49 1.39 3n6hA1 ILE 160 HG13 -0.13 -0.08 -0.01 -0.04 1.21 0.95 3n6hA1 ILE 160 HG23 -0.44 -0.00 -0.04 -0.04 0.93 0.41 3n6hA1 ILE 160 HD13 -0.14 -0.03 0.04 -0.04 0.88 0.71 3n6hA1 THR 161 H -0.27 0.47 -0.53 -0.55 8.28 7.41 3n6hA1 THR 161 HA -1.13 0.14 0.88 -0.75 4.39 3.53 3n6hA1 THR 161 HB -1.51 -0.08 0.13 -0.04 4.32 2.82 3n6hA1 THR 161 HG23 -0.21 0.03 -0.10 -0.04 1.22 0.90 3n6hA1 ASP 162 H -1.00 0.12 0.10 -0.55 8.40 7.08 3n6hA1 ASP 162 HA -0.15 0.26 0.89 -0.75 4.63 4.87 3n6hA1 ASP 162 HB2 -0.03 -0.03 0.17 -0.04 2.71 2.78 3n6hA1 ASP 162 HB3 -0.06 0.01 0.03 -0.04 2.70 2.64 3n6hA1 LEU 163 H -0.21 0.15 -0.25 -0.55 8.37 7.52 3n6hA1 LEU 163 HA -0.07 0.19 0.79 -0.75 4.35 4.50 3n6hA1 LEU 163 HB2 0.00 0.02 0.05 -0.04 1.64 1.68 3n6hA1 LEU 163 HB3 -0.34 0.03 -0.00 -0.04 1.64 1.29 3n6hA1 LEU 163 HG 0.07 -0.11 -0.14 -0.04 1.64 1.41 3n6hA1 LEU 163 HD13 0.21 0.02 -0.05 -0.04 0.93 1.06 3n6hA1 LEU 163 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 3n6hA1 PRO 164 HA -0.07 0.14 0.35 -0.51 4.44 4.36 3n6hA1 PRO 164 HB2 -0.04 0.00 0.17 -0.04 2.28 2.37 3n6hA1 PRO 164 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 3n6hA1 PRO 164 HG2 -0.13 0.01 0.06 -0.04 2.03 1.93 3n6hA1 PRO 164 HG3 0.06 0.03 0.09 -0.04 2.03 2.17 3n6hA1 PRO 164 HD2 -0.21 0.07 0.12 -0.04 3.68 3.62 3n6hA1 PRO 164 HD3 -0.05 0.16 0.24 -0.04 3.65 3.95 3n6hA1 TYR 165 H 0.03 0.43 -0.06 -0.55 8.29 8.13 3n6hA1 TYR 165 HA -0.16 0.04 0.62 -0.75 4.56 4.32 3n6hA1 TYR 165 HB2 -0.10 -0.06 0.13 -0.04 3.06 2.98 3n6hA1 TYR 165 HB3 -0.09 0.16 0.05 -0.04 2.98 3.05 3n6hA1 TYR 165 HD2 -0.11 0.18 0.04 -0.04 7.15 7.22 3n6hA1 TYR 165 HE2 -0.09 0.09 -0.26 -0.04 6.85 6.55 3n6hA1 GLN 166 H -0.08 0.14 0.24 -0.55 8.47 8.23 3n6hA1 GLN 166 HA -0.13 -0.08 0.46 -0.75 4.36 3.86 3n6hA1 GLN 166 HB2 -0.26 -0.05 0.17 -0.04 2.15 1.97 3n6hA1 GLN 166 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 3n6hA1 GLN 166 HG2 -0.08 0.19 -0.09 -0.04 2.40 2.39 3n6hA1 GLN 166 HG3 -0.22 -0.09 0.05 -0.04 2.39 2.09 3n6hA1 GLN 166 HE21 0.10 -0.05 0.02 -0.04 6.97 6.99 3n6hA1 GLN 166 HE22 -0.31 -0.04 0.03 -0.04 7.69 7.32 3n6hA1 GLN 167 H -0.06 -0.03 0.17 -0.55 8.47 8.01 3n6hA1 GLN 167 HA -0.03 0.18 0.46 -0.75 4.36 4.22 3n6hA1 GLN 167 HB2 -0.03 -0.09 0.10 -0.04 2.15 2.09 3n6hA1 GLN 167 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 3n6hA1 GLN 167 HG2 -0.03 0.04 0.05 -0.04 2.40 2.42 3n6hA1 GLN 167 HG3 -0.03 -0.10 0.04 -0.04 2.39 2.26 3n6hA1 GLN 167 HE21 -0.02 -0.12 -0.02 -0.04 6.97 6.77 3n6hA1 GLN 167 HE22 -0.00 0.42 -0.02 -0.04 7.69 8.05 3n6hA1 PRO 168 HA -0.04 0.22 0.57 -0.51 4.44 4.69 3n6hA1 PRO 168 HB2 -0.02 -0.13 -0.06 -0.04 2.28 2.03 3n6hA1 PRO 168 HB3 -0.04 0.12 0.13 -0.04 2.02 2.18 3n6hA1 PRO 168 HG2 -0.03 -0.08 0.01 -0.04 2.03 1.88 3n6hA1 PRO 168 HG3 -0.05 0.11 -0.13 -0.04 2.03 1.92 3n6hA1 PRO 168 HD2 -0.03 -0.01 0.19 -0.04 3.68 3.79 3n6hA1 PRO 168 HD3 -0.04 0.25 0.18 -0.04 3.65 4.00 3n6hA1 VAL 169 H 0.00 0.54 0.15 -0.55 8.24 8.38 3n6hA1 VAL 169 HA -0.00 0.09 0.83 -0.75 4.13 4.30 3n6hA1 VAL 169 HB 0.04 -0.01 0.07 -0.04 2.12 2.18 3n6hA1 VAL 169 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.81 3n6hA1 VAL 169 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.91 3n6hA1 THR 170 H 0.00 0.19 0.08 -0.55 8.28 8.00 3n6hA1 THR 170 HA 0.01 0.14 0.70 -0.75 4.39 4.49 3n6hA1 THR 170 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 3n6hA1 THR 170 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.05 3n6hA1 GLY 171 H 0.01 0.16 0.07 -0.55 8.43 8.13 3n6hA1 GLY 171 HA2 0.01 -0.01 0.35 -0.51 4.01 3.86 3n6hA1 GLY 171 HA3 0.01 0.11 0.51 -0.51 4.01 4.14 3n6hA1 LYS 172 H 0.05 0.04 -0.87 -0.55 8.42 7.09 3n6hA1 LYS 172 HA 0.07 0.11 0.42 -0.75 4.32 4.17 3n6hA1 LYS 172 HB2 0.07 0.06 -0.21 -0.04 1.87 1.75 3n6hA1 LYS 172 HB3 0.25 0.06 0.04 -0.04 1.79 2.10 3n6hA1 LYS 172 HG2 -0.17 0.08 0.01 -0.04 1.46 1.34 3n6hA1 LYS 172 HG3 -0.00 -0.06 0.06 -0.04 1.46 1.42 3n6hA1 LYS 172 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 3n6hA1 LYS 172 HD3 -0.00 0.03 -0.14 -0.04 1.68 1.53 3n6hA1 LYS 172 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.86 3n6hA1 LYS 172 HE3 -0.08 0.05 -0.02 -0.04 2.99 2.90 3n6hA1 HIS 173 H 0.33 0.15 0.10 -0.55 8.41 8.45 3n6hA1 HIS 173 HA 0.09 0.11 0.68 -0.75 4.63 4.75 3n6hA1 HIS 173 HB2 0.13 0.09 0.14 -0.04 3.26 3.58 3n6hA1 HIS 173 HB3 0.28 0.00 0.11 -0.04 3.20 3.56 3n6hA1 HIS 173 HD2 0.01 0.06 0.03 -0.04 6.97 7.02 3n6hA1 HIS 173 HE1 -0.01 0.07 -0.04 -0.04 7.75 7.73 3n6hA1 GLU 174 H -0.47 0.20 0.13 -0.55 8.60 7.91 3n6hA1 GLU 174 HA -0.05 0.07 0.26 -0.75 4.29 3.82 3n6hA1 GLU 174 HB2 -0.20 0.04 0.15 -0.04 2.09 2.04 3n6hA1 GLU 174 HB3 -0.18 0.02 0.05 -0.04 1.99 1.84 3n6hA1 GLU 174 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.24 3n6hA1 GLU 174 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 3n6hA1 TRP 175 H 0.32 0.08 -0.43 -0.55 7.97 7.39 3n6hA1 TRP 175 HA -0.08 0.03 0.33 -0.75 4.62 4.14 3n6hA1 TRP 175 HB2 0.02 -0.05 -0.10 -0.04 3.23 3.05 3n6hA1 TRP 175 HB3 -0.23 0.02 -0.03 -0.04 3.23 2.95 3n6hA1 TRP 175 HD1 -0.93 0.01 -0.13 -0.04 7.22 6.13 3n6hA1 TRP 175 HE1 -0.19 0.33 0.04 -0.04 10.20 10.34 3n6hA1 TRP 175 HE3 -0.09 -0.09 0.05 -0.04 7.59 7.42 3n6hA1 TRP 175 HZ2 -1.01 -0.01 -0.26 -0.04 7.44 6.12 3n6hA1 TRP 175 HZ3 -0.16 -0.00 0.05 -0.04 7.13 6.98 3n6hA1 TRP 175 HH2 -1.07 0.03 -0.05 -0.04 7.19 6.05 3n6hA1 TYR 176 H 0.04 0.49 -0.17 -0.55 8.29 8.09 3n6hA1 TYR 176 HA -0.31 0.16 0.36 -0.75 4.56 4.01 3n6hA1 TYR 176 HB2 0.01 0.00 0.05 -0.04 3.06 3.09 3n6hA1 TYR 176 HB3 -0.04 0.02 0.10 -0.04 2.98 3.03 3n6hA1 TYR 176 HD2 0.06 0.01 0.04 -0.04 7.15 7.21 3n6hA1 TYR 176 HE2 0.10 0.16 0.00 -0.04 6.85 7.07 3n6hA1 ASP 177 H -0.01 0.15 -0.34 -0.55 8.40 7.66 3n6hA1 ASP 177 HA -0.03 0.01 0.64 -0.75 4.63 4.48 3n6hA1 ASP 177 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.73 3n6hA1 ASP 177 HB3 -0.03 0.09 0.23 -0.04 2.70 2.94 3n6hA1 ILE 178 H -0.11 0.67 0.14 -0.55 8.25 8.41 3n6hA1 ILE 178 HA -0.07 0.00 0.19 -0.75 4.18 3.55 3n6hA1 ILE 178 HB -0.01 0.06 0.05 -0.04 1.89 1.94 3n6hA1 ILE 178 HG12 0.03 -0.02 -0.06 -0.04 1.49 1.40 3n6hA1 ILE 178 HG13 -0.01 0.04 0.02 -0.04 1.21 1.22 3n6hA1 ILE 178 HG23 0.04 0.02 -0.19 -0.04 0.93 0.76 3n6hA1 ILE 178 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.77 3n6hA1 ARG 179 H -0.61 0.49 -0.18 -0.55 8.46 7.60 3n6hA1 ARG 179 HA -0.35 0.01 0.36 -0.75 4.34 3.61 3n6hA1 ARG 179 HB2 -1.01 -0.06 0.07 -0.04 1.90 0.86 3n6hA1 ARG 179 HB3 -2.44 0.01 0.12 -0.04 1.80 -0.55 3n6hA1 ARG 179 HG2 -0.66 0.06 -0.01 -0.04 1.67 1.01 3n6hA1 ARG 179 HG3 -0.29 0.04 -0.36 -0.04 1.67 1.02 3n6hA1 ARG 179 HD2 -0.22 -0.03 -0.04 -0.04 3.22 2.89 3n6hA1 ARG 179 HD3 -1.00 -0.02 -0.06 -0.04 3.22 2.10 3n6hA1 ARG 180 H -0.15 0.34 -0.41 -0.55 8.46 7.69 3n6hA1 ARG 180 HA -0.03 0.15 0.81 -0.75 4.34 4.52 3n6hA1 ARG 180 HB2 -0.06 -0.04 -0.08 -0.04 1.90 1.68 3n6hA1 ARG 180 HB3 -0.03 0.13 0.05 -0.04 1.80 1.91 3n6hA1 ARG 180 HG2 -0.10 -0.10 -0.27 -0.04 1.67 1.17 3n6hA1 ARG 180 HG3 -0.04 0.06 -0.26 -0.04 1.67 1.39 3n6hA1 ARG 180 HD2 0.01 0.21 -0.13 -0.04 3.22 3.27 3n6hA1 ARG 180 HD3 0.03 -0.02 -0.17 -0.04 3.22 3.01 3n6hA1 LYS 181 H -0.06 0.36 -0.19 -0.55 8.42 7.98 3n6hA1 LYS 181 HA -0.05 0.05 0.83 -0.75 4.32 4.39 3n6hA1 LYS 181 HB2 -0.03 0.12 0.08 -0.04 1.87 2.00 3n6hA1 LYS 181 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 3n6hA1 LYS 181 HG2 -0.04 -0.02 -0.00 -0.04 1.46 1.36 3n6hA1 LYS 181 HG3 -0.04 0.12 -0.11 -0.04 1.46 1.39 3n6hA1 LYS 181 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 3n6hA1 LYS 181 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 3n6hA1 LYS 181 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 3n6hA1 LYS 181 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.82 3n6hA1 LYS 182 H -0.03 -0.02 0.11 -0.55 8.42 7.92 3n6hA1 LYS 182 HA -0.01 0.18 0.16 -0.75 4.32 3.90 3n6hA1 LYS 182 HB2 -0.02 -0.10 0.13 -0.04 1.87 1.84 3n6hA1 LYS 182 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 3n6hA1 LYS 182 HG2 0.06 0.04 -0.05 -0.04 1.46 1.47 3n6hA1 LYS 182 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 3n6hA1 LYS 182 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 3n6hA1 LYS 182 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 3n6hA1 LYS 182 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 3n6hA1 LYS 182 HE3 0.05 0.01 -0.08 -0.04 2.99 2.93 3n6hA1 ALA 183 H 0.07 0.77 0.30 -0.55 8.40 8.99 3n6hA1 ALA 183 HA 0.10 0.07 0.40 -0.75 4.34 4.15 3n6hA1 ALA 183 HB3 0.13 0.01 -0.00 -0.04 1.41 1.51 3n6hA1 ASP 185 HA -0.08 0.02 0.26 -0.75 4.63 4.07 3n6hA1 ASP 185 HB2 -0.06 0.04 0.11 -0.04 2.71 2.75 3n6hA1 ASP 185 HB3 0.00 0.08 0.10 -0.04 2.70 2.83 3n6hA1 THR 186 H 0.01 0.14 0.10 -0.55 8.28 7.99 3n6hA1 THR 186 HA 0.10 0.11 0.28 -0.75 4.39 4.12 3n6hA1 THR 186 HB 0.02 -0.03 0.12 -0.04 4.32 4.38 3n6hA1 THR 186 HG23 0.02 0.03 -0.14 -0.04 1.22 1.09 3n6hA1 GLN 187 H 0.01 0.09 -0.09 -0.55 8.47 7.94 3n6hA1 GLN 187 HA -0.03 0.10 0.38 -0.75 4.36 4.05 3n6hA1 GLN 187 HB2 0.00 0.00 0.08 -0.04 2.15 2.19 3n6hA1 GLN 187 HB3 0.01 0.01 0.03 -0.04 2.02 2.02 3n6hA1 GLN 187 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.35 3n6hA1 GLN 187 HG3 -0.00 0.03 -0.17 -0.04 2.39 2.20 3n6hA1 GLN 187 HE21 -0.04 0.04 -0.01 -0.04 6.97 6.91 3n6hA1 GLN 187 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 3n6hA1 ALA 188 H 0.04 0.16 -0.34 -0.55 8.40 7.72 3n6hA1 ALA 188 HA 0.03 0.04 0.39 -0.75 4.34 4.05 3n6hA1 ALA 188 HB3 0.07 0.09 0.10 -0.04 1.41 1.63 3n6hA1 VAL 189 H 0.06 0.43 -0.16 -0.55 8.24 8.01 3n6hA1 VAL 189 HA 0.05 0.10 0.49 -0.75 4.13 4.01 3n6hA1 VAL 189 HB -0.01 0.07 0.05 -0.04 2.12 2.19 3n6hA1 VAL 189 HG13 -0.11 -0.01 -0.17 -0.04 0.97 0.63 3n6hA1 VAL 189 HG23 -0.16 0.06 -0.10 -0.04 0.95 0.71 3n6hA1 ILE 190 H -0.03 0.40 -0.20 -0.55 8.25 7.88 3n6hA1 ILE 190 HA -0.06 0.06 0.47 -0.75 4.18 3.89 3n6hA1 ILE 190 HB -0.14 0.09 0.15 -0.04 1.89 1.94 3n6hA1 ILE 190 HG12 -0.41 0.03 -0.09 -0.04 1.49 0.97 3n6hA1 ILE 190 HG13 -0.10 -0.01 -0.04 -0.04 1.21 1.03 3n6hA1 ILE 190 HG23 -0.47 -0.01 -0.14 -0.04 0.93 0.27 3n6hA1 ILE 190 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.71 3n6hA1 GLU 191 H -0.01 0.43 -0.24 -0.55 8.60 8.24 3n6hA1 GLU 191 HA 0.03 -0.01 0.47 -0.75 4.29 4.02 3n6hA1 GLU 191 HB2 0.03 0.20 0.15 -0.04 2.09 2.43 3n6hA1 GLU 191 HB3 0.04 -0.07 0.04 -0.04 1.99 1.95 3n6hA1 GLU 191 HG2 0.00 -0.06 0.01 -0.04 2.34 2.25 3n6hA1 GLU 191 HG3 -0.02 0.12 0.06 -0.04 2.34 2.46 3n6hA1 LEU 192 H 0.08 0.47 -0.15 -0.55 8.37 8.22 3n6hA1 LEU 192 HA 0.34 -0.01 0.52 -0.75 4.35 4.44 3n6hA1 LEU 192 HB2 0.12 0.16 0.17 -0.04 1.64 2.06 3n6hA1 LEU 192 HB3 0.32 -0.06 -0.01 -0.04 1.64 1.85 3n6hA1 LEU 192 HG 0.15 0.15 0.03 -0.04 1.64 1.93 3n6hA1 LEU 192 HD13 0.32 -0.02 0.03 -0.04 0.93 1.22 3n6hA1 LEU 192 HD23 0.18 0.01 -0.11 -0.04 0.89 0.93 3n6hA1 ALA 193 H -0.05 0.51 -0.24 -0.55 8.40 8.08 3n6hA1 ALA 193 HA -0.33 -0.01 0.34 -0.75 4.34 3.59 3n6hA1 ALA 193 HB3 -0.65 0.04 0.08 -0.04 1.41 0.83 3n6hA1 ALA 194 H 0.06 0.61 -0.09 -0.55 8.40 8.43 3n6hA1 ALA 194 HA 0.24 0.04 0.24 -0.75 4.34 4.11 3n6hA1 ALA 194 HB3 0.16 0.01 0.07 -0.04 1.41 1.60 3n6hA1 ALA 195 H 0.11 0.53 -0.19 -0.55 8.40 8.30 3n6hA1 ALA 195 HA 0.15 -0.01 0.47 -0.75 4.34 4.20 3n6hA1 ALA 195 HB3 0.33 -0.01 0.07 -0.04 1.41 1.76 3n6hA1 SER 196 H -0.16 0.53 -0.04 -0.55 8.46 8.24 3n6hA1 SER 196 HA -0.71 -0.03 0.36 -0.75 4.49 3.34 3n6hA1 SER 196 HB2 -0.25 -0.09 0.01 -0.04 3.95 3.58 3n6hA1 SER 196 HB3 -1.73 0.02 0.09 -0.04 3.93 2.27 3n6hA1 LYS 197 H 0.06 0.65 -0.30 -0.55 8.42 8.28 3n6hA1 LYS 197 HA 0.06 -0.11 0.48 -0.75 4.32 3.99 3n6hA1 LYS 197 HB2 0.17 0.22 0.08 -0.04 1.87 2.30 3n6hA1 LYS 197 HB3 0.11 0.04 0.10 -0.04 1.79 2.01 3n6hA1 LYS 197 HG2 0.05 0.10 0.02 -0.04 1.46 1.60 3n6hA1 LYS 197 HG3 0.08 -0.01 -0.07 -0.04 1.46 1.42 3n6hA1 LYS 197 HD2 0.17 -0.03 -0.09 -0.04 1.69 1.70 3n6hA1 LYS 197 HD3 0.06 -0.06 -0.15 -0.04 1.68 1.49 3n6hA1 LYS 197 HE2 0.36 -0.01 -0.06 -0.04 2.99 3.25 3n6hA1 LYS 197 HE3 0.21 -0.06 -0.05 -0.04 2.99 3.05 3n6hA1 ASP 198 H 0.03 0.56 -0.04 -0.55 8.40 8.39 3n6hA1 ASP 198 HA -0.02 0.02 0.36 -0.75 4.63 4.23 3n6hA1 ASP 198 HB2 0.08 -0.02 0.14 -0.04 2.71 2.87 3n6hA1 ASP 198 HB3 0.12 0.12 0.26 -0.04 2.70 3.15 3n6hA1 ARG 199 H -0.29 0.46 -0.19 -0.55 8.46 7.89 3n6hA1 ARG 199 HA -0.58 0.05 0.61 -0.75 4.34 3.66 3n6hA1 ARG 199 HB2 -1.16 -0.15 0.03 -0.04 1.90 0.58 3n6hA1 ARG 199 HB3 -0.90 0.03 0.07 -0.04 1.80 0.96 3n6hA1 ARG 199 HG2 -1.16 -0.04 -0.05 -0.04 1.67 0.38 3n6hA1 ARG 199 HG3 -2.37 0.06 -0.27 -0.04 1.67 -0.95 3n6hA1 ARG 199 HD2 -0.57 0.06 0.14 -0.04 3.22 2.81 3n6hA1 ARG 199 HD3 -0.55 -0.11 0.03 -0.04 3.22 2.54 3n6hA1 TYR 200 H -0.41 0.55 -0.01 -0.55 8.29 7.88 3n6hA1 TYR 200 HA -0.33 0.29 1.01 -0.75 4.56 4.77 3n6hA1 TYR 200 HB2 -1.33 0.05 0.01 -0.04 3.06 1.76 3n6hA1 TYR 200 HB3 -0.81 -0.11 -0.00 -0.04 2.98 2.01 3n6hA1 TYR 200 HD2 -0.38 0.12 0.06 -0.04 7.15 6.91 3n6hA1 TYR 200 HE2 -0.72 -0.01 -0.02 -0.04 6.85 6.06 3n6hA1 GLY 201 H -0.28 0.88 0.28 -0.55 8.43 8.77 3n6hA1 GLY 201 HA2 -0.12 0.14 0.29 -0.51 4.01 3.80 3n6hA1 GLY 201 HA3 -0.16 -0.12 0.31 -0.51 4.01 3.53 3n6hA1 PHE 202 H -0.58 0.03 -0.15 -0.55 8.34 7.08 3n6hA1 PHE 202 HA -0.22 0.09 0.44 -0.75 4.62 4.18 3n6hA1 PHE 202 HB2 -0.68 -0.02 -0.01 -0.04 3.15 2.41 3n6hA1 PHE 202 HB3 -0.77 -0.01 0.08 -0.04 3.06 2.31 3n6hA1 PHE 202 HD2 -0.21 0.11 -0.20 -0.04 7.28 6.93 3n6hA1 PHE 202 HE2 -0.25 -0.01 -0.24 -0.04 7.38 6.84 3n6hA1 PHE 202 HZ -0.43 -0.08 -0.13 -0.04 7.32 6.64 3n6hA1 LYS 203 H -0.05 0.24 0.22 -0.55 8.42 8.27 3n6hA1 LYS 203 HA -0.05 0.15 0.59 -0.75 4.32 4.25 3n6hA1 LYS 203 HB2 -0.03 0.05 0.14 -0.04 1.87 1.98 3n6hA1 LYS 203 HB3 -0.02 0.01 0.17 -0.04 1.79 1.90 3n6hA1 LYS 203 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 3n6hA1 LYS 203 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 3n6hA1 LYS 203 HD2 -0.02 0.09 -0.02 -0.04 1.69 1.70 3n6hA1 LYS 203 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.56 3n6hA1 LYS 203 HE2 0.02 -0.11 -0.07 -0.04 2.99 2.78 3n6hA1 LYS 203 HE3 -0.01 0.12 -0.38 -0.04 2.99 2.68 3n6hA1 ASP 204 H -0.38 0.06 0.04 -0.55 8.40 7.57 3n6hA1 ASP 204 HA -0.21 0.28 1.04 -0.75 4.63 4.99 3n6hA1 ASP 204 HB2 -0.20 0.03 0.08 -0.04 2.71 2.57 3n6hA1 ASP 204 HB3 -0.20 0.04 -0.06 -0.04 2.70 2.44 3n6hA1 PHE 205 H -0.10 0.71 0.30 -0.55 8.34 8.70 3n6hA1 PHE 205 HA -0.32 0.16 0.99 -0.75 4.62 4.69 3n6hA1 PHE 205 HB2 -0.15 0.02 -0.02 -0.04 3.15 2.96 3n6hA1 PHE 205 HB3 -0.18 -0.01 0.02 -0.04 3.06 2.85 3n6hA1 PHE 205 HD2 -0.25 0.06 -0.11 -0.04 7.28 6.94 3n6hA1 PHE 205 HE2 -0.44 0.02 -0.13 -0.04 7.38 6.78 3n6hA1 PHE 205 HZ -0.42 0.01 -0.10 -0.04 7.32 6.77 3n6hA1 LYS 206 H -0.10 0.60 0.32 -0.55 8.42 8.68 3n6hA1 LYS 206 HA -0.20 0.11 0.80 -0.75 4.32 4.28 3n6hA1 LYS 206 HB2 -0.35 0.05 -0.15 -0.04 1.87 1.39 3n6hA1 LYS 206 HB3 -0.48 -0.05 -0.11 -0.04 1.79 1.11 3n6hA1 LYS 206 HG2 -0.73 -0.03 -0.41 -0.04 1.46 0.25 3n6hA1 LYS 206 HG3 -0.34 0.03 -0.30 -0.04 1.46 0.81 3n6hA1 LYS 206 HD2 -0.94 -0.03 -0.17 -0.04 1.69 0.52 3n6hA1 LYS 206 HD3 -0.73 -0.02 -0.17 -0.04 1.68 0.72 3n6hA1 LYS 206 HE2 -0.16 -0.03 -0.23 -0.04 2.99 2.52 3n6hA1 LYS 206 HE3 -0.27 0.05 -0.21 -0.04 2.99 2.52 3n6hA1 LEU 207 H -0.13 0.83 0.38 -0.55 8.37 8.90 3n6hA1 LEU 207 HA -0.11 0.29 1.00 -0.75 4.35 4.77 3n6hA1 LEU 207 HB2 -0.08 -0.01 -0.04 -0.04 1.64 1.47 3n6hA1 LEU 207 HB3 -0.06 -0.01 0.14 -0.04 1.64 1.67 3n6hA1 LEU 207 HG -0.05 -0.06 -0.46 -0.04 1.64 1.03 3n6hA1 LEU 207 HD13 -0.39 0.02 -0.18 -0.04 0.93 0.33 3n6hA1 LEU 207 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 3n6hA1 LYS 208 H -0.31 0.77 0.31 -0.55 8.42 8.65 3n6hA1 LYS 208 HA -0.14 0.02 0.85 -0.75 4.32 4.30 3n6hA1 LYS 208 HB2 -1.02 -0.02 0.15 -0.04 1.87 0.94 3n6hA1 LYS 208 HB3 -0.93 -0.04 0.37 -0.04 1.79 1.16 3n6hA1 LYS 208 HG2 -0.19 0.00 0.08 -0.04 1.46 1.31 3n6hA1 LYS 208 HG3 -0.11 0.12 -0.08 -0.04 1.46 1.35 3n6hA1 LYS 208 HD2 -0.01 -0.10 0.05 -0.04 1.69 1.58 3n6hA1 LYS 208 HD3 -0.08 0.16 0.14 -0.04 1.68 1.85 3n6hA1 LYS 208 HE2 -0.26 -0.02 0.04 -0.04 2.99 2.71 3n6hA1 LYS 208 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 3n6hA1 GLY 209 H -0.08 0.18 -0.02 -0.55 8.43 7.96 3n6hA1 GLY 209 HA2 0.17 0.06 0.61 -0.51 4.01 4.34 3n6hA1 GLY 209 HA3 0.01 -0.06 0.21 -0.51 4.01 3.66 3n6hA1 GLY 210 H 0.08 0.08 0.14 -0.55 8.43 8.19 3n6hA1 GLY 210 HA2 0.04 0.06 0.32 -0.51 4.01 3.93 3n6hA1 GLY 210 HA3 0.00 0.13 0.51 -0.51 4.01 4.14 3n6hA1 VAL 211 H 0.06 -0.10 -0.18 -0.55 8.24 7.47 3n6hA1 VAL 211 HA -0.17 0.24 0.60 -0.75 4.13 4.05 3n6hA1 VAL 211 HB -0.35 -0.18 0.07 -0.04 2.12 1.62 3n6hA1 VAL 211 HG13 -1.11 0.01 -0.17 -0.04 0.97 -0.34 3n6hA1 VAL 211 HG23 0.02 0.08 -0.11 -0.04 0.95 0.90 3n6hA1 PHE 212 H 0.02 -0.04 0.08 -0.55 8.34 7.84 3n6hA1 PHE 212 HA -0.01 0.33 0.81 -0.75 4.62 4.99 3n6hA1 PHE 212 HB2 -0.07 -0.07 0.00 -0.04 3.15 2.97 3n6hA1 PHE 212 HB3 -0.05 -0.07 0.15 -0.04 3.06 3.04 3n6hA1 PHE 212 HD2 -0.42 -0.02 -0.03 -0.04 7.28 6.77 3n6hA1 PHE 212 HE2 -1.03 0.04 -0.04 -0.04 7.38 6.30 3n6hA1 PHE 212 HZ -0.25 0.06 -0.11 -0.04 7.32 6.97 3n6hA1 GLU 213 H 0.19 0.19 0.13 -0.55 8.60 8.56 3n6hA1 GLU 213 HA 0.09 0.13 0.55 -0.75 4.29 4.31 3n6hA1 GLU 213 HB2 0.05 -0.13 0.09 -0.04 2.09 2.06 3n6hA1 GLU 213 HB3 0.01 0.00 0.10 -0.04 1.99 2.06 3n6hA1 GLU 213 HG2 0.04 0.03 0.07 -0.04 2.34 2.44 3n6hA1 GLU 213 HG3 0.08 0.14 0.13 -0.04 2.34 2.65 3n6hA1 GLY 214 H -0.05 0.22 0.19 -0.55 8.43 8.25 3n6hA1 GLY 214 HA2 0.35 0.09 0.28 -0.51 4.01 4.21 3n6hA1 GLY 214 HA3 -0.55 0.12 0.34 -0.51 4.01 3.41 3n6hA1 SER 215 H -0.08 0.09 -0.29 -0.55 8.46 7.63 3n6hA1 SER 215 HA -0.07 0.16 0.37 -0.75 4.49 4.19 3n6hA1 SER 215 HB2 -0.04 0.06 0.03 -0.04 3.95 3.95 3n6hA1 SER 215 HB3 -0.09 0.05 0.05 -0.04 3.93 3.89 3n6hA1 LYS 216 H 0.03 0.31 -0.22 -0.55 8.42 7.99 3n6hA1 LYS 216 HA -0.00 0.10 0.60 -0.75 4.32 4.27 3n6hA1 LYS 216 HB2 -0.05 -0.02 0.07 -0.04 1.87 1.84 3n6hA1 LYS 216 HB3 -0.01 0.11 0.06 -0.04 1.79 1.91 3n6hA1 LYS 216 HG2 -0.10 -0.04 -0.05 -0.04 1.46 1.22 3n6hA1 LYS 216 HG3 -0.13 -0.00 0.04 -0.04 1.46 1.32 3n6hA1 LYS 216 HD2 -0.47 0.02 0.01 -0.04 1.69 1.21 3n6hA1 LYS 216 HD3 -0.85 0.03 -0.04 -0.04 1.68 0.78 3n6hA1 LYS 216 HE2 -0.45 -0.03 -0.02 -0.04 2.99 2.45 3n6hA1 LYS 216 HE3 -0.31 -0.07 0.03 -0.04 2.99 2.60 3n6hA1 GLU 217 H 0.18 0.32 -0.16 -0.55 8.60 8.40 3n6hA1 GLU 217 HA 0.33 0.06 0.40 -0.75 4.29 4.33 3n6hA1 GLU 217 HB2 0.40 0.13 0.03 -0.04 2.09 2.61 3n6hA1 GLU 217 HB3 0.34 0.01 0.02 -0.04 1.99 2.33 3n6hA1 GLU 217 HG2 0.38 -0.04 -0.02 -0.04 2.34 2.61 3n6hA1 GLU 217 HG3 0.33 0.20 -0.14 -0.04 2.34 2.69 3n6hA1 ILE 218 H 0.14 0.42 -0.23 -0.55 8.25 8.04 3n6hA1 ILE 218 HA 0.15 0.06 0.41 -0.75 4.18 4.05 3n6hA1 ILE 218 HB 0.03 0.01 0.14 -0.04 1.89 2.02 3n6hA1 ILE 218 HG12 0.07 0.23 0.06 -0.04 1.49 1.81 3n6hA1 ILE 218 HG13 -0.03 0.04 -0.02 -0.04 1.21 1.16 3n6hA1 ILE 218 HG23 0.04 0.02 -0.14 -0.04 0.93 0.81 3n6hA1 ILE 218 HD13 0.29 -0.01 -0.08 -0.04 0.88 1.04 3n6hA1 ASP 219 H 0.06 0.36 -0.30 -0.55 8.40 7.97 3n6hA1 ASP 219 HA 0.03 0.04 0.37 -0.75 4.63 4.33 3n6hA1 ASP 219 HB2 0.03 0.09 0.21 -0.04 2.71 3.00 3n6hA1 ASP 219 HB3 0.02 -0.07 0.02 -0.04 2.70 2.63 3n6hA1 THR 220 H 0.10 0.45 -0.29 -0.55 8.28 7.99 3n6hA1 THR 220 HA 0.06 -0.04 0.41 -0.75 4.39 4.07 3n6hA1 THR 220 HB 0.13 0.19 0.10 -0.04 4.32 4.70 3n6hA1 THR 220 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 3n6hA1 VAL 221 H 0.08 0.46 -0.18 -0.55 8.24 8.05 3n6hA1 VAL 221 HA 0.03 0.01 0.31 -0.75 4.13 3.72 3n6hA1 VAL 221 HB 0.03 0.03 -0.13 -0.04 2.12 2.02 3n6hA1 VAL 221 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 3n6hA1 VAL 221 HG23 0.09 0.05 0.08 -0.04 0.95 1.13 3n6hA1 ILE 222 H 0.05 0.60 -0.15 -0.55 8.25 8.20 3n6hA1 ILE 222 HA 0.04 0.06 0.45 -0.75 4.18 3.98 3n6hA1 ILE 222 HB 0.04 0.05 0.16 -0.04 1.89 2.09 3n6hA1 ILE 222 HG12 0.03 -0.01 -0.02 -0.04 1.49 1.46 3n6hA1 ILE 222 HG13 0.04 0.11 -0.00 -0.04 1.21 1.32 3n6hA1 ILE 222 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 3n6hA1 ILE 222 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 3n6hA1 GLU 223 H 0.05 0.58 -0.21 -0.55 8.60 8.47 3n6hA1 GLU 223 HA 0.06 0.01 0.45 -0.75 4.29 4.06 3n6hA1 GLU 223 HB2 0.05 0.10 0.14 -0.04 2.09 2.34 3n6hA1 GLU 223 HB3 0.09 -0.07 -0.02 -0.04 1.99 1.94 3n6hA1 GLU 223 HG2 0.04 0.12 0.02 -0.04 2.34 2.47 3n6hA1 GLU 223 HG3 0.04 -0.11 -0.03 -0.04 2.34 2.20 3n6hA1 LEU 224 H 0.05 0.71 -0.00 -0.55 8.37 8.58 3n6hA1 LEU 224 HA 0.11 -0.05 0.43 -0.75 4.35 4.08 3n6hA1 LEU 224 HB2 0.03 0.08 0.12 -0.04 1.64 1.83 3n6hA1 LEU 224 HB3 0.04 0.01 -0.08 -0.04 1.64 1.57 3n6hA1 LEU 224 HG -0.01 0.07 -0.07 -0.04 1.64 1.59 3n6hA1 LEU 224 HD13 -0.06 -0.03 -0.19 -0.04 0.93 0.60 3n6hA1 LEU 224 HD23 -0.13 -0.01 -0.10 -0.04 0.89 0.61 3n6hA1 LYS 225 H 0.07 0.55 -0.32 -0.55 8.42 8.17 3n6hA1 LYS 225 HA 0.12 0.15 0.25 -0.75 4.32 4.08 3n6hA1 LYS 225 HB2 0.05 0.10 0.14 -0.04 1.87 2.12 3n6hA1 LYS 225 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.76 3n6hA1 LYS 225 HG2 0.07 0.03 0.08 -0.04 1.46 1.60 3n6hA1 LYS 225 HG3 0.04 0.04 0.14 -0.04 1.46 1.63 3n6hA1 LYS 225 HD2 0.03 0.04 0.09 -0.04 1.69 1.80 3n6hA1 LYS 225 HD3 0.04 -0.12 -0.05 -0.04 1.68 1.51 3n6hA1 LYS 225 HE2 0.04 -0.05 0.16 -0.04 2.99 3.10 3n6hA1 LYS 225 HE3 0.07 0.03 0.14 -0.04 2.99 3.19 3n6hA1 LYS 226 H 0.04 0.29 -0.25 -0.55 8.42 7.94 3n6hA1 LYS 226 HA -0.04 0.02 0.40 -0.75 4.32 3.95 3n6hA1 LYS 226 HB2 0.01 0.09 0.18 -0.04 1.87 2.11 3n6hA1 LYS 226 HB3 -0.15 -0.08 -0.06 -0.04 1.79 1.46 3n6hA1 LYS 226 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 3n6hA1 LYS 226 HG3 -0.00 0.11 0.01 -0.04 1.46 1.54 3n6hA1 LYS 226 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.58 3n6hA1 LYS 226 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 3n6hA1 LYS 226 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 3n6hA1 LYS 226 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.92 3n6hA1 HIS 227 H 0.06 0.47 -0.15 -0.55 8.41 8.25 3n6hA1 HIS 227 HA -0.30 -0.00 0.55 -0.75 4.63 4.13 3n6hA1 HIS 227 HB2 -0.40 0.12 0.11 -0.04 3.26 3.05 3n6hA1 HIS 227 HB3 -1.05 -0.07 -0.00 -0.04 3.20 2.04 3n6hA1 HIS 227 HD2 -0.08 0.22 -0.00 -0.04 6.97 7.06 3n6hA1 HIS 227 HE1 -0.08 -0.06 -0.02 -0.04 7.75 7.55 3n6hA1 PHE 228 H 0.07 0.53 -0.28 -0.55 8.34 8.11 3n6hA1 PHE 228 HA 0.08 0.11 0.86 -0.75 4.62 4.92 3n6hA1 PHE 228 HB2 0.11 0.05 0.07 -0.04 3.15 3.34 3n6hA1 PHE 228 HB3 0.18 -0.07 0.01 -0.04 3.06 3.14 3n6hA1 PHE 228 HD2 0.01 0.08 -0.04 -0.04 7.28 7.29 3n6hA1 PHE 228 HE2 -0.08 -0.04 -0.06 -0.04 7.38 7.16 3n6hA1 PHE 228 HZ -0.06 -0.09 -0.13 -0.04 7.32 6.99 3n6hA1 PRO 229 HA 0.06 0.26 0.44 -0.51 4.44 4.70 3n6hA1 PRO 229 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.21 3n6hA1 PRO 229 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 3n6hA1 PRO 229 HG2 0.03 -0.07 0.05 -0.04 2.03 2.00 3n6hA1 PRO 229 HG3 -0.01 0.00 0.04 -0.04 2.03 2.02 3n6hA1 PRO 229 HD2 0.04 0.07 0.06 -0.04 3.68 3.81 3n6hA1 PRO 229 HD3 -0.04 0.30 -0.39 -0.04 3.65 3.47 3n6hA1 ASP 230 H 0.12 0.05 -0.23 -0.55 8.40 7.79 3n6hA1 ASP 230 HA 0.05 0.18 0.69 -0.75 4.63 4.80 3n6hA1 ASP 230 HB2 0.08 -0.01 0.02 -0.04 2.71 2.77 3n6hA1 ASP 230 HB3 0.05 -0.00 0.13 -0.04 2.70 2.84 3n6hA1 ALA 231 H 0.15 0.34 -0.42 -0.55 8.40 7.92 3n6hA1 ALA 231 HA 0.05 0.30 0.78 -0.75 4.34 4.72 3n6hA1 ALA 231 HB3 0.21 -0.02 -0.13 -0.04 1.41 1.44 3n6hA1 ARG 232 H -0.01 0.31 0.31 -0.55 8.46 8.53 3n6hA1 ARG 232 HA -0.00 0.16 0.85 -0.75 4.34 4.60 3n6hA1 ARG 232 HB2 -0.04 -0.07 0.20 -0.04 1.90 1.95 3n6hA1 ARG 232 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 3n6hA1 ARG 232 HG2 0.01 0.02 0.03 -0.04 1.67 1.70 3n6hA1 ARG 232 HG3 0.01 0.07 -0.05 -0.04 1.67 1.66 3n6hA1 ARG 232 HD2 0.01 -0.07 0.00 -0.04 3.22 3.12 3n6hA1 ARG 232 HD3 0.02 0.02 -0.00 -0.04 3.22 3.21 3n6hA1 ILE 233 H -0.03 0.28 0.25 -0.55 8.25 8.20 3n6hA1 ILE 233 HA -0.05 0.37 0.98 -0.75 4.18 4.73 3n6hA1 ILE 233 HB 0.01 0.19 0.08 -0.04 1.89 2.13 3n6hA1 ILE 233 HG12 0.07 -0.11 -0.16 -0.04 1.49 1.25 3n6hA1 ILE 233 HG13 0.12 -0.02 -0.18 -0.04 1.21 1.09 3n6hA1 ILE 233 HG23 -0.01 -0.04 -0.16 -0.04 0.93 0.67 3n6hA1 ILE 233 HD13 0.14 0.04 -0.30 -0.04 0.88 0.72 3n6hA1 THR 234 H -0.15 0.26 0.30 -0.55 8.28 8.14 3n6hA1 THR 234 HA -0.25 0.23 0.91 -0.75 4.39 4.53 3n6hA1 THR 234 HB -0.62 -0.01 0.02 -0.04 4.32 3.67 3n6hA1 THR 234 HG23 -1.20 -0.04 -0.30 -0.04 1.22 -0.36 3n6hA1 LEU 235 H -0.13 0.35 0.30 -0.55 8.37 8.34 3n6hA1 LEU 235 HA -0.09 0.28 1.08 -0.75 4.35 4.86 3n6hA1 LEU 235 HB2 0.01 0.02 -0.15 -0.04 1.64 1.48 3n6hA1 LEU 235 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 3n6hA1 LEU 235 HG -0.08 -0.04 -0.19 -0.04 1.64 1.28 3n6hA1 LEU 235 HD13 0.05 0.04 -0.09 -0.04 0.93 0.89 3n6hA1 LEU 235 HD23 0.31 -0.01 -0.15 -0.04 0.89 1.00 3n6hA1 ASP 236 H -0.11 0.66 0.31 -0.55 8.40 8.71 3n6hA1 ASP 236 HA -0.14 0.51 1.06 -0.75 4.63 5.32 3n6hA1 ASP 236 HB2 -0.07 0.00 -0.05 -0.04 2.71 2.56 3n6hA1 ASP 236 HB3 -0.04 0.02 0.22 -0.04 2.70 2.85 3n6hA1 PRO 237 HA -0.24 0.02 0.44 -0.51 4.44 4.15 3n6hA1 PRO 237 HB2 -1.23 0.03 0.16 -0.04 2.28 1.19 3n6hA1 PRO 237 HB3 -0.97 -0.12 0.12 -0.04 2.02 1.01 3n6hA1 PRO 237 HG2 -0.93 0.11 0.06 -0.04 2.03 1.23 3n6hA1 PRO 237 HG3 -2.08 0.01 0.02 -0.04 2.03 -0.06 3n6hA1 PRO 237 HD2 -0.37 0.44 -0.02 -0.04 3.68 3.69 3n6hA1 PRO 237 HD3 -0.40 -0.02 -0.33 -0.04 3.65 2.86 3n6hA1 ASN 238 H -0.15 0.08 -0.58 -0.55 8.53 7.34 3n6hA1 ASN 238 HA -0.06 -0.01 0.26 -0.75 4.76 4.20 3n6hA1 ASN 238 HB2 0.01 0.08 -0.00 -0.04 2.88 2.92 3n6hA1 ASN 238 HB3 0.03 -0.01 0.18 -0.04 2.79 2.95 3n6hA1 ASN 238 HD21 0.08 0.01 -0.00 -0.04 7.03 7.07 3n6hA1 ASN 238 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 3n6hA1 GLY 239 H -0.26 0.44 -0.29 -0.55 8.43 7.78 3n6hA1 GLY 239 HA2 -0.16 -0.06 -0.55 -0.51 4.01 2.73 3n6hA1 GLY 239 HA3 -0.06 -0.08 0.01 -0.51 4.01 3.37 3n6hA1 CYS 240 H -0.18 0.30 -0.30 -0.55 8.50 7.77 3n6hA1 CYS 240 HA 0.01 0.32 0.49 -0.75 4.58 4.64 3n6hA1 CYS 240 HB2 0.03 -0.10 -0.24 -0.04 2.97 2.63 3n6hA1 CYS 240 HB3 0.02 0.08 -0.01 -0.04 2.97 3.02 3n6hA1 TRP 241 H 0.01 0.31 -0.28 -0.55 7.97 7.46 3n6hA1 TRP 241 HA -0.01 0.03 0.77 -0.75 4.62 4.66 3n6hA1 TRP 241 HB2 -0.06 0.20 -0.03 -0.04 3.23 3.30 3n6hA1 TRP 241 HB3 -0.01 -0.11 -0.00 -0.04 3.23 3.07 3n6hA1 TRP 241 HD1 0.01 0.12 -0.21 -0.04 7.22 7.10 3n6hA1 TRP 241 HE1 0.03 -0.02 0.03 -0.04 10.20 10.20 3n6hA1 TRP 241 HE3 -0.06 0.01 -0.05 -0.04 7.59 7.45 3n6hA1 TRP 241 HZ2 0.05 -0.07 0.05 -0.04 7.44 7.43 3n6hA1 TRP 241 HZ3 0.03 0.08 -0.05 -0.04 7.13 7.15 3n6hA1 TRP 241 HH2 0.04 0.02 -0.05 -0.04 7.19 7.16 3n6hA1 SER 242 H 0.13 0.05 0.17 -0.55 8.46 8.27 3n6hA1 SER 242 HA 0.07 0.22 0.60 -0.75 4.49 4.64 3n6hA1 SER 242 HB2 0.04 -0.01 0.17 -0.04 3.95 4.11 3n6hA1 SER 242 HB3 0.04 0.15 0.18 -0.04 3.93 4.26 3n6hA1 LEU 243 H 0.05 0.17 0.12 -0.55 8.37 8.16 3n6hA1 LEU 243 HA 0.11 0.18 0.43 -0.75 4.35 4.32 3n6hA1 LEU 243 HB2 0.03 0.12 0.10 -0.04 1.64 1.85 3n6hA1 LEU 243 HB3 0.02 -0.10 0.13 -0.04 1.64 1.65 3n6hA1 LEU 243 HG 0.06 -0.03 -0.27 -0.04 1.64 1.35 3n6hA1 LEU 243 HD13 0.16 0.04 -0.00 -0.04 0.93 1.08 3n6hA1 LEU 243 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.78 3n6hA1 ASP 244 H 0.04 0.09 -0.04 -0.55 8.40 7.94 3n6hA1 ASP 244 HA 0.04 0.14 0.37 -0.75 4.63 4.43 3n6hA1 ASP 244 HB2 0.01 -0.07 0.07 -0.04 2.71 2.68 3n6hA1 ASP 244 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 3n6hA1 GLU 245 H 0.02 0.03 -0.27 -0.55 8.60 7.83 3n6hA1 GLU 245 HA -0.08 0.04 0.40 -0.75 4.29 3.90 3n6hA1 GLU 245 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.10 3n6hA1 GLU 245 HB3 -0.01 0.13 0.09 -0.04 1.99 2.15 3n6hA1 GLU 245 HG2 -0.50 0.02 -0.12 -0.04 2.34 1.70 3n6hA1 GLU 245 HG3 -0.21 -0.02 0.06 -0.04 2.34 2.13 3n6hA1 ALA 246 H 0.11 0.50 -0.38 -0.55 8.40 8.08 3n6hA1 ALA 246 HA 0.15 -0.05 0.22 -0.75 4.34 3.91 3n6hA1 ALA 246 HB3 0.24 0.06 -0.03 -0.04 1.41 1.64 3n6hA1 ILE 247 H 0.18 0.45 -0.17 -0.55 8.25 8.16 3n6hA1 ILE 247 HA 0.13 0.11 0.46 -0.75 4.18 4.12 3n6hA1 ILE 247 HB 0.05 -0.01 0.09 -0.04 1.89 1.99 3n6hA1 ILE 247 HG12 0.04 0.05 -0.04 -0.04 1.49 1.51 3n6hA1 ILE 247 HG13 0.27 0.05 0.02 -0.04 1.21 1.51 3n6hA1 ILE 247 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 3n6hA1 ILE 247 HD13 0.06 -0.05 -0.15 -0.04 0.88 0.70 3n6hA1 GLN 248 H 0.01 0.51 -0.12 -0.55 8.47 8.33 3n6hA1 GLN 248 HA -0.01 0.03 0.43 -0.75 4.36 4.05 3n6hA1 GLN 248 HB2 -0.06 0.13 0.21 -0.04 2.15 2.40 3n6hA1 GLN 248 HB3 -0.06 -0.08 -0.01 -0.04 2.02 1.83 3n6hA1 GLN 248 HG2 -0.01 0.04 0.02 -0.04 2.40 2.40 3n6hA1 GLN 248 HG3 -0.03 -0.08 -0.00 -0.04 2.39 2.24 3n6hA1 GLN 248 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 3n6hA1 GLN 248 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 3n6hA1 LEU 249 H -0.09 0.55 -0.12 -0.55 8.37 8.17 3n6hA1 LEU 249 HA -0.11 -0.03 0.32 -0.75 4.35 3.77 3n6hA1 LEU 249 HB2 -0.34 0.13 0.03 -0.04 1.64 1.43 3n6hA1 LEU 249 HB3 -0.32 -0.05 -0.04 -0.04 1.64 1.19 3n6hA1 LEU 249 HG -0.39 0.19 -0.01 -0.04 1.64 1.39 3n6hA1 LEU 249 HD13 -1.52 -0.03 -0.10 -0.04 0.93 -0.77 3n6hA1 LEU 249 HD23 -0.27 -0.03 -0.14 -0.04 0.89 0.42 3n6hA1 CYS 250 H 0.09 0.37 -0.45 -0.55 8.50 7.96 3n6hA1 CYS 250 HA 0.11 0.08 0.52 -0.75 4.58 4.53 3n6hA1 CYS 250 HB2 0.24 0.14 0.07 -0.04 2.97 3.38 3n6hA1 CYS 250 HB3 0.19 -0.01 0.11 -0.04 2.97 3.21 3n6hA1 LYS 251 H 0.01 0.25 -0.40 -0.55 8.42 7.74 3n6hA1 LYS 251 HA -0.01 0.16 0.33 -0.75 4.32 4.04 3n6hA1 LYS 251 HB2 -0.01 0.11 0.17 -0.04 1.87 2.10 3n6hA1 LYS 251 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.73 3n6hA1 LYS 251 HG2 -0.01 0.19 0.06 -0.04 1.46 1.66 3n6hA1 LYS 251 HG3 -0.01 -0.10 0.04 -0.04 1.46 1.34 3n6hA1 LYS 251 HD2 -0.01 -0.08 0.00 -0.04 1.69 1.55 3n6hA1 LYS 251 HD3 -0.02 0.06 0.09 -0.04 1.68 1.77 3n6hA1 LYS 251 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 3n6hA1 LYS 251 HE3 -0.02 -0.11 0.00 -0.04 2.99 2.83 3n6hA1 GLY 252 H 0.01 0.11 0.01 -0.55 8.43 8.01 3n6hA1 GLY 252 HA2 0.00 0.16 0.57 -0.51 4.01 4.23 3n6hA1 GLY 252 HA3 0.01 -0.02 0.37 -0.51 4.01 3.85 3n6hA1 LEU 253 H 0.02 0.52 -0.74 -0.55 8.37 7.63 3n6hA1 LEU 253 HA 0.03 0.13 0.45 -0.75 4.35 4.20 3n6hA1 LEU 253 HB2 0.07 0.20 -0.01 -0.04 1.64 1.86 3n6hA1 LEU 253 HB3 0.06 -0.12 0.13 -0.04 1.64 1.67 3n6hA1 LEU 253 HG 0.04 -0.05 -0.19 -0.04 1.64 1.39 3n6hA1 LEU 253 HD13 0.09 -0.00 -0.02 -0.04 0.93 0.95 3n6hA1 LEU 253 HD23 0.03 -0.01 -0.24 -0.04 0.89 0.64 3n6hA1 ASN 254 H 0.02 0.15 -0.35 -0.55 8.53 7.80 3n6hA1 ASN 254 HA 0.03 0.23 0.50 -0.75 4.76 4.76 3n6hA1 ASN 254 HB2 0.01 -0.08 0.02 -0.04 2.88 2.79 3n6hA1 ASN 254 HB3 0.01 0.09 0.07 -0.04 2.79 2.92 3n6hA1 ASN 254 HD21 -0.01 0.15 0.11 -0.04 7.03 7.24 3n6hA1 ASN 254 HD22 0.00 -0.11 0.02 -0.04 7.74 7.61 3n6hA1 ASP 255 H 0.02 0.08 -0.09 -0.55 8.40 7.86 3n6hA1 ASP 255 HA 0.02 0.18 0.55 -0.75 4.63 4.62 3n6hA1 ASP 255 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 3n6hA1 ASP 255 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 3n6hA1 VAL 256 H 0.03 0.15 -0.87 -0.55 8.24 7.00 3n6hA1 VAL 256 HA 0.03 0.24 0.91 -0.75 4.13 4.56 3n6hA1 VAL 256 HB 0.04 -0.07 0.05 -0.04 2.12 2.09 3n6hA1 VAL 256 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.69 3n6hA1 VAL 256 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.76 3n6hA1 LEU 257 H 0.04 0.39 0.14 -0.55 8.37 8.39 3n6hA1 LEU 257 HA -0.02 0.10 0.68 -0.75 4.35 4.36 3n6hA1 LEU 257 HB2 0.07 0.12 0.12 -0.04 1.64 1.90 3n6hA1 LEU 257 HB3 0.03 0.00 -0.14 -0.04 1.64 1.49 3n6hA1 LEU 257 HG 0.06 -0.07 -0.05 -0.04 1.64 1.54 3n6hA1 LEU 257 HD13 0.15 -0.02 -0.06 -0.04 0.93 0.96 3n6hA1 LEU 257 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 3n6hA1 THR 258 H -0.07 0.52 0.38 -0.55 8.28 8.56 3n6hA1 THR 258 HA 0.03 0.11 0.56 -0.75 4.39 4.33 3n6hA1 THR 258 HB -0.16 -0.01 0.09 -0.04 4.32 4.20 3n6hA1 THR 258 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.18 3n6hA1 TYR 259 H -0.23 0.21 0.11 -0.55 8.29 7.82 3n6hA1 TYR 259 HA 0.04 0.24 0.14 -0.75 4.56 4.23 3n6hA1 TYR 259 HB2 0.02 0.02 -0.26 -0.04 3.06 2.80 3n6hA1 TYR 259 HB3 0.01 0.19 -0.08 -0.04 2.98 3.05 3n6hA1 TYR 259 HD2 -0.03 0.03 -0.52 -0.04 7.15 6.59 3n6hA1 TYR 259 HE2 -0.10 -0.04 -0.22 -0.04 6.85 6.45 3n6hA1 ALA 260 H 0.27 0.74 0.20 -0.55 8.40 9.07 3n6hA1 ALA 260 HA 0.07 0.07 1.04 -0.75 4.34 4.76 3n6hA1 ALA 260 HB3 0.22 0.02 0.04 -0.04 1.41 1.65 3n6hA1 GLU 261 H 0.02 0.48 0.23 -0.55 8.60 8.78 3n6hA1 GLU 261 HA 0.05 0.27 1.37 -0.75 4.29 5.23 3n6hA1 GLU 261 HB2 0.04 -0.03 -0.18 -0.04 2.09 1.89 3n6hA1 GLU 261 HB3 0.29 0.00 -0.18 -0.04 1.99 2.07 3n6hA1 GLU 261 HG2 0.03 0.00 -0.20 -0.04 2.34 2.13 3n6hA1 GLU 261 HG3 -0.03 -0.06 0.04 -0.04 2.34 2.25 3n6hA1 ASP 262 H -0.03 0.64 0.34 -0.55 8.40 8.79 3n6hA1 ASP 262 HA -0.09 0.12 0.32 -0.75 4.63 4.22 3n6hA1 ASP 262 HB2 -0.07 -0.01 -0.09 -0.04 2.71 2.50 3n6hA1 ASP 262 HB3 -0.08 -0.02 0.03 -0.04 2.70 2.59 3n6hA1 PRO 263 HA -0.63 0.00 0.45 -0.51 4.44 3.75 3n6hA1 PRO 263 HB2 -0.29 0.01 -0.09 -0.04 2.28 1.87 3n6hA1 PRO 263 HB3 -0.30 0.02 0.00 -0.04 2.02 1.71 3n6hA1 PRO 263 HG2 -0.83 0.01 0.04 -0.04 2.03 1.21 3n6hA1 PRO 263 HG3 -1.31 0.11 -0.04 -0.04 2.03 0.75 3n6hA1 PRO 263 HD2 -0.22 0.14 0.07 -0.04 3.68 3.63 3n6hA1 PRO 263 HD3 -0.19 0.10 -0.38 -0.04 3.65 3.14 3n6hA1 CYS 264 H -0.24 0.22 -0.16 -0.55 8.50 7.77 3n6hA1 CYS 264 HA -0.03 0.35 0.88 -0.75 4.58 5.03 3n6hA1 CYS 264 HB2 0.02 0.01 -0.19 -0.04 2.97 2.77 3n6hA1 CYS 264 HB3 0.06 0.09 -0.40 -0.04 2.97 2.69 3n6hA1 ILE 265 H -0.01 0.64 0.26 -0.55 8.25 8.60 3n6hA1 ILE 265 HA 0.00 0.07 0.75 -0.75 4.18 4.25 3n6hA1 ILE 265 HB -0.00 0.24 0.14 -0.04 1.89 2.22 3n6hA1 ILE 265 HG12 0.01 -0.08 0.07 -0.04 1.49 1.45 3n6hA1 ILE 265 HG13 -0.02 -0.02 -0.18 -0.04 1.21 0.95 3n6hA1 ILE 265 HG23 0.02 -0.08 0.04 -0.04 0.93 0.87 3n6hA1 ILE 265 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 3n6hA1 GLY 266 H 0.03 -0.02 0.15 -0.55 8.43 8.04 3n6hA1 GLY 266 HA2 0.07 0.13 0.07 -0.51 4.01 3.76 3n6hA1 GLY 266 HA3 0.05 -0.08 0.28 -0.51 4.01 3.75 3n6hA1 GLU 267 H 0.12 0.39 0.21 -0.55 8.60 8.77 3n6hA1 GLU 267 HA 0.05 0.00 0.50 -0.75 4.29 4.09 3n6hA1 GLU 267 HB2 0.05 -0.09 0.09 -0.04 2.09 2.11 3n6hA1 GLU 267 HB3 0.04 0.30 0.02 -0.04 1.99 2.31 3n6hA1 GLU 267 HG2 0.06 0.20 -0.10 -0.04 2.34 2.45 3n6hA1 GLU 267 HG3 0.08 -0.05 -0.07 -0.04 2.34 2.27 3n6hA1 ASN 268 H 0.05 0.18 0.16 -0.55 8.53 8.38 3n6hA1 ASN 268 HA 0.05 0.04 0.35 -0.75 4.76 4.44 3n6hA1 ASN 268 HB2 0.30 0.16 0.02 -0.04 2.88 3.32 3n6hA1 ASN 268 HB3 0.14 0.02 0.21 -0.04 2.79 3.12 3n6hA1 ASN 268 HD21 0.05 -0.02 -0.03 -0.04 7.03 7.00 3n6hA1 ASN 268 HD22 0.10 0.07 -0.11 -0.04 7.74 7.75 3n6hA1 GLY 269 H 0.02 0.06 -0.22 -0.55 8.43 7.74 3n6hA1 GLY 269 HA2 -0.07 -0.01 0.24 -0.51 4.01 3.66 3n6hA1 GLY 269 HA3 -0.18 0.15 0.56 -0.51 4.01 4.04 3n6hA1 TYR 270 H 0.16 0.30 -0.39 -0.55 8.29 7.80 3n6hA1 TYR 270 HA 0.00 0.14 0.86 -0.75 4.56 4.81 3n6hA1 TYR 270 HB2 0.02 0.06 0.10 -0.04 3.06 3.20 3n6hA1 TYR 270 HB3 0.02 0.01 0.02 -0.04 2.98 2.99 3n6hA1 TYR 270 HD2 0.02 0.09 0.01 -0.04 7.15 7.22 3n6hA1 TYR 270 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.80 3n6hA1 SER 271 H 0.08 0.17 0.14 -0.55 8.46 8.31 3n6hA1 SER 271 HA 0.05 0.10 0.59 -0.75 4.49 4.47 3n6hA1 SER 271 HB2 0.03 0.02 0.18 -0.04 3.95 4.14 3n6hA1 SER 271 HB3 0.01 0.10 0.16 -0.04 3.93 4.16 3n6hA1 GLY 272 H 0.05 0.17 0.21 -0.55 8.43 8.31 3n6hA1 GLY 272 HA2 0.04 0.09 0.37 -0.51 4.01 4.01 3n6hA1 GLY 272 HA3 0.04 0.08 0.39 -0.51 4.01 4.01 3n6hA1 ARG 273 H 0.06 -0.00 -0.13 -0.55 8.46 7.84 3n6hA1 ARG 273 HA 0.07 0.15 0.38 -0.75 4.34 4.18 3n6hA1 ARG 273 HB2 0.08 -0.11 -0.01 -0.04 1.90 1.81 3n6hA1 ARG 273 HB3 0.10 0.15 -0.06 -0.04 1.80 1.95 3n6hA1 ARG 273 HG2 0.10 0.03 -0.03 -0.04 1.67 1.72 3n6hA1 ARG 273 HG3 0.08 -0.17 0.09 -0.04 1.67 1.62 3n6hA1 ARG 273 HD2 0.17 -0.01 -0.06 -0.04 3.22 3.28 3n6hA1 ARG 273 HD3 0.13 0.23 0.18 -0.04 3.22 3.72 3n6hA1 GLU 274 H 0.08 -0.11 -0.36 -0.55 8.60 7.66 3n6hA1 GLU 274 HA 0.07 0.16 0.45 -0.75 4.29 4.22 3n6hA1 GLU 274 HB2 0.16 -0.05 0.11 -0.04 2.09 2.28 3n6hA1 GLU 274 HB3 0.18 0.01 -0.02 -0.04 1.99 2.12 3n6hA1 GLU 274 HG2 0.12 0.08 0.03 -0.04 2.34 2.53 3n6hA1 GLU 274 HG3 0.08 0.01 -0.00 -0.04 2.34 2.38 3n6hA1 ILE 275 H 0.07 0.38 -0.25 -0.55 8.25 7.89 3n6hA1 ILE 275 HA -0.03 -0.05 0.20 -0.75 4.18 3.54 3n6hA1 ILE 275 HB 0.04 0.12 -0.08 -0.04 1.89 1.93 3n6hA1 ILE 275 HG12 0.09 0.02 -0.10 -0.04 1.49 1.46 3n6hA1 ILE 275 HG13 0.06 0.04 -0.11 -0.04 1.21 1.15 3n6hA1 ILE 275 HG23 0.03 0.03 -0.09 -0.04 0.93 0.85 3n6hA1 ILE 275 HD13 -0.09 -0.02 -0.02 -0.04 0.88 0.71 3n6hA1 ALA 277 HA 0.08 0.06 0.27 -0.75 4.34 4.00 3n6hA1 ALA 277 HB3 0.05 0.02 -0.07 -0.04 1.41 1.37 3n6hA1 GLU 278 H 0.06 0.46 -1.02 -0.55 8.60 7.55 3n6hA1 GLU 278 HA 0.02 0.06 0.60 -0.75 4.29 4.22 3n6hA1 GLU 278 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 3n6hA1 GLU 278 HB3 -0.01 -0.12 0.03 -0.04 1.99 1.85 3n6hA1 GLU 278 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.21 3n6hA1 GLU 278 HG3 -0.03 0.42 -0.01 -0.04 2.34 2.68 3n6hA1 PHE 279 H 0.21 0.63 0.33 -0.55 8.34 8.95 3n6hA1 PHE 279 HA 0.03 -0.01 0.45 -0.75 4.62 4.34 3n6hA1 PHE 279 HB2 0.05 -0.02 0.09 -0.04 3.15 3.22 3n6hA1 PHE 279 HB3 0.04 0.10 0.01 -0.04 3.06 3.16 3n6hA1 PHE 279 HD2 0.07 0.02 -0.17 -0.04 7.28 7.15 3n6hA1 PHE 279 HE2 0.11 0.14 -0.21 -0.04 7.38 7.38 3n6hA1 PHE 279 HZ 0.13 -0.00 -0.08 -0.04 7.32 7.33 3n6hA1 ARG 280 H 0.18 0.23 -0.29 -0.55 8.46 8.03 3n6hA1 ARG 280 HA -0.10 0.07 0.37 -0.75 4.34 3.93 3n6hA1 ARG 280 HB2 0.15 0.02 0.04 -0.04 1.90 2.06 3n6hA1 ARG 280 HB3 0.06 0.20 0.02 -0.04 1.80 2.04 3n6hA1 ARG 280 HG2 0.02 -0.04 -0.14 -0.04 1.67 1.46 3n6hA1 ARG 280 HG3 0.06 0.05 -0.05 -0.04 1.67 1.69 3n6hA1 ARG 280 HD2 0.08 -0.09 -0.23 -0.04 3.22 2.94 3n6hA1 ARG 280 HD3 0.06 0.37 -0.07 -0.04 3.22 3.53 3n6hA1 ARG 281 H 0.00 0.36 -0.36 -0.55 8.46 7.91 3n6hA1 ARG 281 HA -0.02 0.03 0.44 -0.75 4.34 4.03 3n6hA1 ARG 281 HB2 0.01 0.35 0.25 -0.04 1.90 2.47 3n6hA1 ARG 281 HB3 -0.01 0.04 0.20 -0.04 1.80 1.99 3n6hA1 ARG 281 HG2 -0.00 -0.09 0.00 -0.04 1.67 1.54 3n6hA1 ARG 281 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 3n6hA1 ARG 281 HD2 -0.00 -0.10 0.03 -0.04 3.22 3.10 3n6hA1 ARG 281 HD3 0.00 0.04 0.06 -0.04 3.22 3.28 3n6hA1 ARG 282 H -0.08 0.45 -0.20 -0.55 8.46 8.07 3n6hA1 ARG 282 HA -0.05 0.11 0.62 -0.75 4.34 4.26 3n6hA1 ARG 282 HB2 -0.05 0.02 0.07 -0.04 1.90 1.89 3n6hA1 ARG 282 HB3 -0.04 -0.10 0.09 -0.04 1.80 1.70 3n6hA1 ARG 282 HG2 -0.02 -0.04 -0.07 -0.04 1.67 1.49 3n6hA1 ARG 282 HG3 -0.02 0.21 0.04 -0.04 1.67 1.86 3n6hA1 ARG 282 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 3n6hA1 ARG 282 HD3 -0.00 -0.05 -0.07 -0.04 3.22 3.06 3n6hA1 THR 283 H -0.25 0.32 -0.13 -0.55 8.28 7.67 3n6hA1 THR 283 HA -0.15 0.19 1.02 -0.75 4.39 4.69 3n6hA1 THR 283 HB -0.28 0.03 0.00 -0.04 4.32 4.03 3n6hA1 THR 283 HG23 -0.46 -0.02 -0.06 -0.04 1.22 0.64 3n6hA1 GLY 284 H -0.14 0.42 0.01 -0.55 8.43 8.17 3n6hA1 GLY 284 HA2 -0.05 0.10 0.30 -0.51 4.01 3.85 3n6hA1 GLY 284 HA3 -0.05 0.01 0.49 -0.51 4.01 3.95 3n6hA1 ILE 285 H -0.16 0.01 -0.29 -0.55 8.25 7.26 3n6hA1 ILE 285 HA 0.03 0.24 0.78 -0.75 4.18 4.47 3n6hA1 ILE 285 HB 0.03 -0.11 0.00 -0.04 1.89 1.77 3n6hA1 ILE 285 HG12 -0.09 0.02 -0.25 -0.04 1.49 1.13 3n6hA1 ILE 285 HG13 0.02 -0.06 -0.06 -0.04 1.21 1.07 3n6hA1 ILE 285 HG23 0.15 0.05 -0.15 -0.04 0.93 0.94 3n6hA1 ILE 285 HD13 0.03 0.03 -0.18 -0.04 0.88 0.72 3n6hA1 PRO 286 HA 0.06 0.02 0.39 -0.51 4.44 4.41 3n6hA1 PRO 286 HB2 0.15 -0.04 0.08 -0.04 2.28 2.43 3n6hA1 PRO 286 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 3n6hA1 PRO 286 HG2 0.09 0.25 0.18 -0.04 2.03 2.51 3n6hA1 PRO 286 HG3 0.05 0.01 0.11 -0.04 2.03 2.15 3n6hA1 PRO 286 HD2 0.08 0.15 0.20 -0.04 3.68 4.07 3n6hA1 PRO 286 HD3 0.04 0.29 0.24 -0.04 3.65 4.18 3n6hA1 THR 287 H 0.06 0.11 0.21 -0.55 8.28 8.11 3n6hA1 THR 287 HA 0.15 0.30 1.18 -0.75 4.39 5.27 3n6hA1 THR 287 HB 0.09 -0.00 0.12 -0.04 4.32 4.48 3n6hA1 THR 287 HG23 0.30 0.04 -0.05 -0.04 1.22 1.47 3n6hA1 ALA 288 H 0.05 0.56 0.34 -0.55 8.40 8.81 3n6hA1 ALA 288 HA -0.14 0.34 0.88 -0.75 4.34 4.66 3n6hA1 ALA 288 HB3 -0.30 -0.02 -0.07 -0.04 1.41 0.97 3n6hA1 THR 289 H -0.07 0.45 0.30 -0.55 8.28 8.41 3n6hA1 THR 289 HA -0.00 0.04 0.67 -0.75 4.39 4.34 3n6hA1 THR 289 HB 0.01 0.11 -0.17 -0.04 4.32 4.23 3n6hA1 THR 289 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 3n6hA1 ASN 290 H 0.03 0.14 0.06 -0.55 8.53 8.22 3n6hA1 ASN 290 HA 0.09 0.36 0.25 -0.75 4.76 4.70 3n6hA1 ASN 290 HB2 -0.04 0.01 0.13 -0.04 2.88 2.93 3n6hA1 ASN 290 HB3 0.07 0.03 0.10 -0.04 2.79 2.94 3n6hA1 ASN 290 HD21 0.12 0.02 -0.00 -0.04 7.03 7.13 3n6hA1 ASN 290 HD22 -0.04 0.02 0.05 -0.04 7.74 7.72 3n6hA1 ILE 292 HA 0.05 -0.08 0.23 -0.75 4.18 3.61 3n6hA1 ILE 292 HB 0.06 -0.11 -0.04 -0.04 1.89 1.76 3n6hA1 ILE 292 HG12 0.04 -0.07 -0.08 -0.04 1.49 1.34 3n6hA1 ILE 292 HG13 0.07 0.05 -0.40 -0.04 1.21 0.88 3n6hA1 ILE 292 HG23 0.03 0.02 -0.05 -0.04 0.93 0.89 3n6hA1 ILE 292 HD13 0.05 0.04 -0.19 -0.04 0.88 0.75 3n6hA1 ALA 293 H 0.09 0.20 -0.25 -0.55 8.40 7.90 3n6hA1 ALA 293 HA 0.12 0.01 0.64 -0.75 4.34 4.35 3n6hA1 ALA 293 HB3 0.14 0.04 -0.06 -0.04 1.41 1.49 3n6hA1 THR 294 H 0.03 0.07 -0.11 -0.55 8.28 7.72 3n6hA1 THR 294 HA 0.12 0.21 0.40 -0.75 4.39 4.37 3n6hA1 THR 294 HB -0.12 0.03 0.02 -0.04 4.32 4.22 3n6hA1 THR 294 HG23 0.04 0.02 -0.08 -0.04 1.22 1.15 3n6hA1 ASN 295 H -0.14 -0.01 -0.10 -0.55 8.53 7.73 3n6hA1 ASN 295 HA -1.53 0.28 0.62 -0.75 4.76 3.37 3n6hA1 ASN 295 HB2 -0.23 -0.09 0.13 -0.04 2.88 2.65 3n6hA1 ASN 295 HB3 -0.38 0.16 -0.15 -0.04 2.79 2.39 3n6hA1 ASN 295 HD21 -0.05 -0.00 -0.06 -0.04 7.03 6.88 3n6hA1 ASN 295 HD22 -0.11 0.10 -0.11 -0.04 7.74 7.58 3n6hA1 TRP 296 H 0.01 0.14 0.10 -0.55 7.97 7.67 3n6hA1 TRP 296 HA 0.27 0.21 0.35 -0.75 4.62 4.69 3n6hA1 TRP 296 HB2 0.04 -0.07 0.11 -0.04 3.23 3.27 3n6hA1 TRP 296 HB3 0.08 0.06 -0.03 -0.04 3.23 3.30 3n6hA1 TRP 296 HD1 0.06 -0.02 0.03 -0.04 7.22 7.26 3n6hA1 TRP 296 HE1 0.25 0.02 -0.00 -0.04 10.20 10.42 3n6hA1 TRP 296 HE3 0.13 0.03 -0.00 -0.04 7.59 7.71 3n6hA1 TRP 296 HZ2 0.08 0.05 -0.03 -0.04 7.44 7.50 3n6hA1 TRP 296 HZ3 -0.06 0.03 -0.07 -0.04 7.13 6.99 3n6hA1 TRP 296 HH2 -0.12 0.03 -0.31 -0.04 7.19 6.74 3n6hA1 ARG 297 H 0.17 0.01 -0.02 -0.55 8.46 8.07 3n6hA1 ARG 297 HA 0.07 0.12 0.45 -0.75 4.34 4.22 3n6hA1 ARG 297 HB2 0.07 0.02 0.09 -0.04 1.90 2.03 3n6hA1 ARG 297 HB3 0.06 -0.10 0.05 -0.04 1.80 1.77 3n6hA1 ARG 297 HG2 0.13 0.01 -0.23 -0.04 1.67 1.53 3n6hA1 ARG 297 HG3 0.05 0.03 0.01 -0.04 1.67 1.72 3n6hA1 ARG 297 HD2 0.03 0.01 -0.01 -0.04 3.22 3.22 3n6hA1 ARG 297 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 3n6hA1 GLU 298 H 0.08 -0.05 -0.34 -0.55 8.60 7.74 3n6hA1 GLU 298 HA 0.20 0.05 0.32 -0.75 4.29 4.11 3n6hA1 GLU 298 HB2 0.06 -0.11 0.02 -0.04 2.09 2.02 3n6hA1 GLU 298 HB3 0.10 0.27 0.15 -0.04 1.99 2.47 3n6hA1 GLU 298 HG2 0.09 0.04 0.00 -0.04 2.34 2.43 3n6hA1 GLU 298 HG3 0.05 -0.06 -0.03 -0.04 2.34 2.25 3n6hA1 CYS 300 HA 0.16 -0.06 0.34 -0.75 4.58 4.26 3n6hA1 CYS 300 HB2 0.07 -0.01 0.12 -0.04 2.97 3.11 3n6hA1 CYS 300 HB3 -0.18 0.15 0.09 -0.04 2.97 2.99 3n6hA1 HIS 301 H -0.11 0.34 -0.44 -0.55 8.41 7.66 3n6hA1 HIS 301 HA 0.08 0.03 0.49 -0.75 4.63 4.47 3n6hA1 HIS 301 HB2 0.08 0.08 0.16 -0.04 3.26 3.54 3n6hA1 HIS 301 HB3 0.07 -0.08 0.05 -0.04 3.20 3.19 3n6hA1 HIS 301 HD2 0.06 -0.07 -0.07 -0.04 6.97 6.85 3n6hA1 HIS 301 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 3n6hA1 ALA 302 H 0.17 0.54 0.23 -0.55 8.40 8.80 3n6hA1 ALA 302 HA 0.12 0.00 0.43 -0.75 4.34 4.14 3n6hA1 ALA 302 HB3 0.12 0.00 -0.07 -0.04 1.41 1.42 3n6hA1 ILE 303 H 0.15 0.17 -0.27 -0.55 8.25 7.75 3n6hA1 ILE 303 HA 0.12 0.05 0.36 -0.75 4.18 3.96 3n6hA1 ILE 303 HB 0.23 0.12 0.10 -0.04 1.89 2.29 3n6hA1 ILE 303 HG12 0.22 0.04 -0.07 -0.04 1.49 1.64 3n6hA1 ILE 303 HG13 0.18 -0.09 -0.11 -0.04 1.21 1.16 3n6hA1 ILE 303 HG23 0.23 0.00 0.06 -0.04 0.93 1.18 3n6hA1 ILE 303 HD13 0.36 0.01 -0.05 -0.04 0.88 1.16 3n6hA1 LEU 305 HA 0.06 -0.13 0.28 -0.75 4.35 3.81 3n6hA1 LEU 305 HB2 0.09 0.01 0.03 -0.04 1.64 1.72 3n6hA1 LEU 305 HB3 0.07 0.01 -0.02 -0.04 1.64 1.67 3n6hA1 LEU 305 HG 0.10 0.08 0.12 -0.04 1.64 1.89 3n6hA1 LEU 305 HD13 0.08 -0.04 -0.19 -0.04 0.93 0.74 3n6hA1 LEU 305 HD23 0.07 -0.03 0.02 -0.04 0.89 0.90 3n6hA1 GLN 306 H 0.07 0.28 -1.93 -0.55 8.47 6.34 3n6hA1 GLN 306 HA 0.06 0.01 0.31 -0.75 4.36 3.99 3n6hA1 GLN 306 HB2 0.04 0.23 0.18 -0.04 2.15 2.56 3n6hA1 GLN 306 HB3 0.04 -0.08 0.26 -0.04 2.02 2.19 3n6hA1 GLN 306 HG2 0.03 0.21 0.11 -0.04 2.40 2.70 3n6hA1 GLN 306 HG3 0.02 -0.10 -0.01 -0.04 2.39 2.25 3n6hA1 GLN 306 HE21 0.02 -0.02 0.04 -0.04 6.97 6.98 3n6hA1 GLN 306 HE22 0.03 0.12 0.09 -0.04 7.69 7.89 3n6hA1 SER 307 H 0.08 0.63 0.08 -0.55 8.46 8.70 3n6hA1 SER 307 HA 0.08 0.19 0.48 -0.75 4.49 4.48 3n6hA1 SER 307 HB2 0.08 -0.12 0.03 -0.04 3.95 3.89 3n6hA1 SER 307 HB3 0.07 -0.09 0.08 -0.04 3.93 3.95 3n6hA1 VAL 308 H 0.07 0.19 -0.28 -0.55 8.24 7.66 3n6hA1 VAL 308 HA 0.04 0.15 0.84 -0.75 4.13 4.42 3n6hA1 VAL 308 HB 0.02 0.01 -0.38 -0.04 2.12 1.73 3n6hA1 VAL 308 HG13 0.03 -0.01 -0.37 -0.04 0.97 0.57 3n6hA1 VAL 308 HG23 0.07 -0.00 -0.25 -0.04 0.95 0.73 3n6hA1 ASP 309 H -0.00 0.35 0.24 -0.55 8.40 8.44 3n6hA1 ASP 309 HA 0.02 0.22 0.88 -0.75 4.63 5.00 3n6hA1 ASP 309 HB2 -0.01 -0.02 0.17 -0.04 2.71 2.81 3n6hA1 ASP 309 HB3 0.00 0.05 0.09 -0.04 2.70 2.79 3n6hA1 ILE 310 H -0.09 0.43 0.31 -0.55 8.25 8.35 3n6hA1 ILE 310 HA -0.12 0.52 1.02 -0.75 4.18 4.84 3n6hA1 ILE 310 HB -0.46 -0.11 0.07 -0.04 1.89 1.34 3n6hA1 ILE 310 HG12 -0.24 0.02 -0.16 -0.04 1.49 1.08 3n6hA1 ILE 310 HG13 -0.15 0.02 -0.58 -0.04 1.21 0.46 3n6hA1 ILE 310 HG23 -0.39 -0.01 -0.33 -0.04 0.93 0.17 3n6hA1 ILE 310 HD13 -0.49 -0.01 -0.24 -0.04 0.88 0.10 3n6hA1 PRO 311 HA -0.07 0.01 0.72 -0.51 4.44 4.58 3n6hA1 PRO 311 HB2 -0.10 -0.01 -0.00 -0.04 2.28 2.13 3n6hA1 PRO 311 HB3 -0.06 0.04 -0.04 -0.04 2.02 1.92 3n6hA1 PRO 311 HG2 0.01 0.04 -0.10 -0.04 2.03 1.94 3n6hA1 PRO 311 HG3 0.01 -0.01 -0.21 -0.04 2.03 1.78 3n6hA1 PRO 311 HD2 -0.02 0.23 0.09 -0.04 3.68 3.94 3n6hA1 PRO 311 HD3 -0.02 0.18 -0.44 -0.04 3.65 3.32 3n6hA1 LEU 312 H -0.11 0.48 0.28 -0.55 8.37 8.47 3n6hA1 LEU 312 HA -0.46 0.26 0.62 -0.75 4.35 4.02 3n6hA1 LEU 312 HB2 -0.05 0.01 0.04 -0.04 1.64 1.59 3n6hA1 LEU 312 HB3 -0.19 -0.18 -0.32 -0.04 1.64 0.91 3n6hA1 LEU 312 HG -0.15 0.03 -0.12 -0.04 1.64 1.36 3n6hA1 LEU 312 HD13 -0.05 -0.03 -0.31 -0.04 0.93 0.50 3n6hA1 LEU 312 HD23 -0.30 0.00 -0.40 -0.04 0.89 0.15 3n6hA1 ALA 313 H -0.51 0.74 0.23 -0.55 8.40 8.31 3n6hA1 ALA 313 HA -0.09 0.16 0.92 -0.75 4.34 4.58 3n6hA1 ALA 313 HB3 -0.72 0.02 -0.01 -0.04 1.41 0.66 3n6hA1 ASP 314 H 0.10 0.14 0.02 -0.55 8.40 8.12 3n6hA1 ASP 314 HA 0.07 0.19 0.61 -0.75 4.63 4.75 3n6hA1 ASP 314 HB2 -0.18 0.03 0.17 -0.04 2.71 2.70 3n6hA1 ASP 314 HB3 -0.23 -0.17 0.16 -0.04 2.70 2.41 3n6hA1 PRO 315 HA 0.24 0.21 0.33 -0.51 4.44 4.71 3n6hA1 PRO 315 HB2 -0.11 0.05 -0.09 -0.04 2.28 2.09 3n6hA1 PRO 315 HB3 0.08 -0.02 -0.04 -0.04 2.02 2.00 3n6hA1 PRO 315 HG2 0.17 0.11 0.12 -0.04 2.03 2.39 3n6hA1 PRO 315 HG3 0.25 0.09 0.08 -0.04 2.03 2.42 3n6hA1 PRO 315 HD2 0.18 0.09 0.26 -0.04 3.68 4.16 3n6hA1 PRO 315 HD3 0.25 0.30 0.29 -0.04 3.65 4.45 3n6hA1 HIS 316 H 0.26 0.10 -0.28 -0.55 8.41 7.94 3n6hA1 HIS 316 HA 0.21 0.14 0.56 -0.75 4.63 4.80 3n6hA1 HIS 316 HB2 0.40 -0.05 -0.04 -0.04 3.26 3.54 3n6hA1 HIS 316 HB3 0.30 0.04 0.03 -0.04 3.20 3.53 3n6hA1 HIS 316 HD2 0.14 0.24 0.11 -0.04 6.97 7.42 3n6hA1 HIS 316 HE1 0.09 0.09 0.01 -0.04 7.75 7.89 3n6hA1 PHE 317 H 0.61 -0.01 -0.18 -0.55 8.34 8.21 3n6hA1 PHE 317 HA 0.05 0.17 0.83 -0.75 4.62 4.91 3n6hA1 PHE 317 HB2 0.26 0.05 0.11 -0.04 3.15 3.52 3n6hA1 PHE 317 HB3 -0.12 0.07 0.07 -0.04 3.06 3.04 3n6hA1 PHE 317 HD2 0.05 -0.10 -0.20 -0.04 7.28 6.99 3n6hA1 PHE 317 HE2 -0.18 0.01 -0.07 -0.04 7.38 7.10 3n6hA1 PHE 317 HZ 0.09 -0.00 -0.09 -0.04 7.32 7.27 3n6hA1 TRP 318 H 0.50 0.41 -0.07 -0.55 7.97 8.27 3n6hA1 TRP 318 HA 0.10 0.17 0.66 -0.75 4.62 4.80 3n6hA1 TRP 318 HB2 0.11 0.11 -0.08 -0.04 3.23 3.33 3n6hA1 TRP 318 HB3 0.05 -0.16 -0.08 -0.04 3.23 2.99 3n6hA1 TRP 318 HD1 0.09 0.02 -0.03 -0.04 7.22 7.27 3n6hA1 TRP 318 HE1 -0.01 0.07 0.09 -0.04 10.20 10.31 3n6hA1 TRP 318 HE3 -0.37 -0.07 -0.13 -0.04 7.59 6.98 3n6hA1 TRP 318 HZ2 -0.17 0.32 -0.28 -0.04 7.44 7.26 3n6hA1 TRP 318 HZ3 -2.66 -0.06 -0.22 -0.04 7.13 4.15 3n6hA1 TRP 318 HH2 -0.60 0.13 -0.49 -0.04 7.19 6.19 3n6hA1 THR 319 H 0.25 0.19 -0.37 -0.55 8.28 7.80 3n6hA1 THR 319 HA 0.15 0.16 0.41 -0.75 4.39 4.36 3n6hA1 THR 319 HB 0.14 -0.11 0.17 -0.04 4.32 4.49 3n6hA1 THR 319 HG23 0.20 0.03 -0.16 -0.04 1.22 1.25 3n6hA1 LEU 320 H 0.09 0.17 0.13 -0.55 8.37 8.22 3n6hA1 LEU 320 HA 0.08 0.09 0.38 -0.75 4.35 4.15 3n6hA1 LEU 320 HB2 0.04 -0.02 0.06 -0.04 1.64 1.68 3n6hA1 LEU 320 HB3 0.03 0.07 -0.10 -0.04 1.64 1.60 3n6hA1 LEU 320 HG 0.02 -0.00 -0.02 -0.04 1.64 1.60 3n6hA1 LEU 320 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 3n6hA1 LEU 320 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.77 3n6hA1 THR 321 H 0.08 0.07 -0.05 -0.55 8.28 7.83 3n6hA1 THR 321 HA 0.02 0.14 0.49 -0.75 4.39 4.29 3n6hA1 THR 321 HB 0.05 0.05 -0.00 -0.04 4.32 4.37 3n6hA1 THR 321 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 3n6hA1 GLY 322 H 0.19 0.04 -0.27 -0.55 8.43 7.84 3n6hA1 GLY 322 HA2 0.39 -0.01 0.42 -0.51 4.01 4.30 3n6hA1 GLY 322 HA3 0.39 0.50 0.32 -0.51 4.01 4.71 3n6hA1 ALA 323 H 0.22 0.69 -0.26 -0.55 8.40 8.50 3n6hA1 ALA 323 HA -0.19 -0.01 0.30 -0.75 4.34 3.68 3n6hA1 ALA 323 HB3 0.19 0.03 -0.06 -0.04 1.41 1.53 3n6hA1 SER 324 H -0.06 0.29 -0.51 -0.55 8.46 7.64 3n6hA1 SER 324 HA -0.46 0.07 0.44 -0.75 4.49 3.78 3n6hA1 SER 324 HB2 -0.07 0.05 0.12 -0.04 3.95 4.00 3n6hA1 SER 324 HB3 -0.15 -0.02 -0.02 -0.04 3.93 3.69 3n6hA1 ARG 325 H 0.02 0.54 -0.13 -0.55 8.46 8.34 3n6hA1 ARG 325 HA -0.04 0.02 0.61 -0.75 4.34 4.18 3n6hA1 ARG 325 HB2 0.32 0.20 0.23 -0.04 1.90 2.61 3n6hA1 ARG 325 HB3 0.25 -0.06 -0.02 -0.04 1.80 1.92 3n6hA1 ARG 325 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.62 3n6hA1 ARG 325 HG3 0.03 0.07 0.04 -0.04 1.67 1.76 3n6hA1 ARG 325 HD2 -0.16 -0.03 -0.01 -0.04 3.22 2.99 3n6hA1 ARG 325 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.06 3n6hA1 VAL 326 H -0.07 0.46 -0.10 -0.55 8.24 7.99 3n6hA1 VAL 326 HA -0.06 -0.01 0.43 -0.75 4.13 3.74 3n6hA1 VAL 326 HB -0.48 0.17 0.09 -0.04 2.12 1.86 3n6hA1 VAL 326 HG13 -0.27 -0.01 -0.19 -0.04 0.97 0.46 3n6hA1 VAL 326 HG23 -1.48 0.02 -0.07 -0.04 0.95 -0.63 3n6hA1 ALA 327 H -0.59 0.57 -0.17 -0.55 8.40 7.66 3n6hA1 ALA 327 HA -0.54 -0.04 0.32 -0.75 4.34 3.33 3n6hA1 ALA 327 HB3 -1.17 0.04 0.09 -0.04 1.41 0.33 3n6hA1 GLN 328 H -0.25 0.48 -0.26 -0.55 8.47 7.90 3n6hA1 GLN 328 HA -0.14 0.03 0.43 -0.75 4.36 3.93 3n6hA1 GLN 328 HB2 -0.13 0.09 0.19 -0.04 2.15 2.26 3n6hA1 GLN 328 HB3 -0.12 -0.09 0.01 -0.04 2.02 1.78 3n6hA1 GLN 328 HG2 -0.11 -0.02 0.08 -0.04 2.40 2.31 3n6hA1 GLN 328 HG3 -0.17 0.16 0.12 -0.04 2.39 2.45 3n6hA1 GLN 328 HE21 -0.07 -0.04 -0.07 -0.04 6.97 6.76 3n6hA1 GLN 328 HE22 -0.07 0.01 0.01 -0.04 7.69 7.60 3n6hA1 LEU 329 H -0.16 0.60 -0.09 -0.55 8.37 8.17 3n6hA1 LEU 329 HA -0.45 -0.04 0.44 -0.75 4.35 3.54 3n6hA1 LEU 329 HB2 -0.20 0.04 0.10 -0.04 1.64 1.54 3n6hA1 LEU 329 HB3 -0.17 0.06 0.12 -0.04 1.64 1.61 3n6hA1 LEU 329 HG -0.92 0.01 -0.15 -0.04 1.64 0.53 3n6hA1 LEU 329 HD13 -1.40 -0.02 -0.01 -0.04 0.93 -0.54 3n6hA1 LEU 329 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.56 3n6hA1 CYS 330 H -0.10 0.75 -0.10 -0.55 8.50 8.51 3n6hA1 CYS 330 HA 0.06 -0.06 0.23 -0.75 4.58 4.07 3n6hA1 CYS 330 HB2 0.04 0.19 0.04 -0.04 2.97 3.20 3n6hA1 CYS 330 HB3 0.09 -0.06 -0.43 -0.04 2.97 2.53 3n6hA1 ASN 331 H -0.03 0.56 -0.17 -0.55 8.53 8.35 3n6hA1 ASN 331 HA 0.04 0.10 0.29 -0.75 4.76 4.45 3n6hA1 ASN 331 HB2 -0.01 0.19 0.03 -0.04 2.88 3.05 3n6hA1 ASN 331 HB3 -0.03 0.01 0.07 -0.04 2.79 2.80 3n6hA1 ASN 331 HD21 0.01 -0.07 -0.08 -0.04 7.03 6.84 3n6hA1 ASN 331 HD22 -0.01 0.02 -0.12 -0.04 7.74 7.59 3n6hA1 GLU 332 H -0.03 0.54 -0.07 -0.55 8.60 8.49 3n6hA1 GLU 332 HA 0.09 0.00 0.47 -0.75 4.29 4.09 3n6hA1 GLU 332 HB2 -0.12 0.12 0.11 -0.04 2.09 2.15 3n6hA1 GLU 332 HB3 0.12 0.00 0.09 -0.04 1.99 2.16 3n6hA1 GLU 332 HG2 0.01 0.00 0.05 -0.04 2.34 2.35 3n6hA1 GLU 332 HG3 -0.03 0.00 0.09 -0.04 2.34 2.36 3n6hA1 TRP 333 H 0.21 0.57 -0.34 -0.55 7.97 7.87 3n6hA1 TRP 333 HA 0.02 0.13 0.95 -0.75 4.62 4.96 3n6hA1 TRP 333 HB2 0.03 0.14 -0.00 -0.04 3.23 3.35 3n6hA1 TRP 333 HB3 0.03 -0.04 0.14 -0.04 3.23 3.32 3n6hA1 TRP 333 HD1 0.01 0.20 -0.56 -0.04 7.22 6.83 3n6hA1 TRP 333 HE1 0.01 -0.06 -0.04 -0.04 10.20 10.07 3n6hA1 TRP 333 HE3 0.05 0.03 -0.04 -0.04 7.59 7.60 3n6hA1 TRP 333 HZ2 0.02 -0.05 -0.02 -0.04 7.44 7.35 3n6hA1 TRP 333 HZ3 0.07 -0.00 -0.01 -0.04 7.13 7.15 3n6hA1 TRP 333 HH2 0.04 -0.04 -0.01 -0.04 7.19 7.14 3n6hA1 GLY 334 H 0.15 0.36 -0.11 -0.55 8.43 8.28 3n6hA1 GLY 334 HA2 0.08 -0.00 0.35 -0.51 4.01 3.93 3n6hA1 GLY 334 HA3 0.08 -0.01 0.47 -0.51 4.01 4.05 3n6hA1 LEU 335 H 0.14 0.27 -0.18 -0.55 8.37 8.05 3n6hA1 LEU 335 HA 0.06 0.17 0.77 -0.75 4.35 4.60 3n6hA1 LEU 335 HB2 0.09 -0.14 -0.01 -0.04 1.64 1.54 3n6hA1 LEU 335 HB3 0.06 0.10 0.12 -0.04 1.64 1.88 3n6hA1 LEU 335 HG 0.21 0.01 -0.14 -0.04 1.64 1.68 3n6hA1 LEU 335 HD13 0.14 -0.04 -0.13 -0.04 0.93 0.86 3n6hA1 LEU 335 HD23 0.09 0.01 -0.09 -0.04 0.89 0.87 3n6hA1 THR 336 H 0.01 0.58 0.32 -0.55 8.28 8.65 3n6hA1 THR 336 HA 0.06 0.16 0.79 -0.75 4.39 4.64 3n6hA1 THR 336 HB -0.06 -0.09 0.01 -0.04 4.32 4.13 3n6hA1 THR 336 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 3n6hA1 TRP 337 H 0.20 0.18 0.10 -0.55 7.97 7.90 3n6hA1 TRP 337 HA -0.13 0.25 0.81 -0.75 4.62 4.80 3n6hA1 TRP 337 HB2 -0.11 0.02 0.05 -0.04 3.23 3.15 3n6hA1 TRP 337 HB3 -0.08 0.03 0.08 -0.04 3.23 3.22 3n6hA1 TRP 337 HD1 -0.27 0.01 -0.09 -0.04 7.22 6.84 3n6hA1 TRP 337 HE1 -0.36 -0.06 0.08 -0.04 10.20 9.83 3n6hA1 TRP 337 HE3 -0.06 0.04 -0.18 -0.04 7.59 7.35 3n6hA1 TRP 337 HZ2 -0.09 0.12 -0.05 -0.04 7.44 7.38 3n6hA1 TRP 337 HZ3 -0.01 0.03 -0.14 -0.04 7.13 6.97 3n6hA1 TRP 337 HH2 0.01 -0.07 -0.17 -0.04 7.19 6.91 3n6hA1 GLY 338 H -1.11 0.44 0.22 -0.55 8.43 7.43 3n6hA1 GLY 338 HA2 -0.97 0.19 0.27 -0.51 4.01 2.99 3n6hA1 GLY 338 HA3 -0.57 0.03 0.22 -0.51 4.01 3.18 3n6hA1 CYS 339 H -0.53 0.20 0.05 -0.55 8.50 7.67 3n6hA1 CYS 339 HA -0.49 0.13 0.70 -0.75 4.58 4.17 3n6hA1 CYS 339 HB2 -0.43 -0.04 0.07 -0.04 2.97 2.53 3n6hA1 CYS 339 HB3 -0.34 0.08 -0.19 -0.04 2.97 2.48 3n6hA1 HIS 340 H -0.11 0.03 -0.04 -0.55 8.41 7.75 3n6hA1 HIS 340 HA -0.10 0.09 0.58 -0.75 4.63 4.45 3n6hA1 HIS 340 HB2 -0.08 0.03 0.06 -0.04 3.26 3.23 3n6hA1 HIS 340 HB3 -0.20 -0.09 0.09 -0.04 3.20 2.95 3n6hA1 HIS 340 HD2 0.05 -0.03 0.01 -0.04 6.97 6.96 3n6hA1 HIS 340 HE1 0.07 -0.05 -0.28 -0.04 7.75 7.44 3n6hA1 SER 341 H -0.58 0.18 0.08 -0.55 8.46 7.59 3n6hA1 SER 341 HA -0.40 0.13 0.67 -0.75 4.49 4.14 3n6hA1 SER 341 HB2 -0.07 -0.02 -0.09 -0.04 3.95 3.73 3n6hA1 SER 341 HB3 -0.18 0.16 -0.57 -0.04 3.93 3.30 3n6hA1 ASN 342 H -0.15 0.23 0.05 -0.55 8.53 8.11 3n6hA1 ASN 342 HA -0.75 0.18 0.63 -0.75 4.76 4.07 3n6hA1 ASN 342 HB2 -0.08 -0.02 -0.08 -0.04 2.88 2.66 3n6hA1 ASN 342 HB3 -0.17 0.05 0.03 -0.04 2.79 2.66 3n6hA1 ASN 342 HD21 0.29 -0.01 -0.06 -0.04 7.03 7.21 3n6hA1 ASN 342 HD22 -0.01 -0.00 0.08 -0.04 7.74 7.77 3n6hA1 ASN 343 H -0.72 0.18 0.05 -0.55 8.53 7.49 3n6hA1 ASN 343 HA -0.40 -0.07 0.39 -0.75 4.76 3.93 3n6hA1 ASN 343 HB2 -0.58 -0.03 0.08 -0.04 2.88 2.31 3n6hA1 ASN 343 HB3 -1.41 0.07 -0.11 -0.04 2.79 1.29 3n6hA1 ASN 343 HD21 -0.22 0.08 0.01 -0.04 7.03 6.85 3n6hA1 ASN 343 HD22 -0.23 -0.05 -0.01 -0.04 7.74 7.41 3n6hA1 HIS 344 H -0.49 0.14 0.18 -0.55 8.41 7.69 3n6hA1 HIS 344 HA 0.14 0.16 0.72 -0.75 4.63 4.90 3n6hA1 HIS 344 HB2 0.14 -0.15 0.08 -0.04 3.26 3.30 3n6hA1 HIS 344 HB3 -0.02 0.16 -0.23 -0.04 3.20 3.07 3n6hA1 HIS 344 HD2 0.04 0.39 0.01 -0.04 6.97 7.37 3n6hA1 HIS 344 HE1 0.17 0.02 -0.08 -0.04 7.75 7.81 3n6hA1 PHE 345 H 0.52 0.08 0.10 -0.55 8.34 8.50 3n6hA1 PHE 345 HA 0.58 0.32 0.80 -0.75 4.62 5.57 3n6hA1 PHE 345 HB2 0.25 0.00 0.05 -0.04 3.15 3.41 3n6hA1 PHE 345 HB3 0.24 -0.22 0.15 -0.04 3.06 3.19 3n6hA1 PHE 345 HD2 0.36 -0.03 -0.09 -0.04 7.28 7.48 3n6hA1 PHE 345 HE2 0.13 0.04 -0.25 -0.04 7.38 7.26 3n6hA1 PHE 345 HZ -0.17 0.12 -0.41 -0.04 7.32 6.81 3n6hA1 ASP 346 H 0.32 0.13 0.17 -0.55 8.40 8.46 3n6hA1 ASP 346 HA -0.60 0.15 0.28 -0.75 4.63 3.70 3n6hA1 ASP 346 HB2 -0.05 0.05 0.14 -0.04 2.71 2.81 3n6hA1 ASP 346 HB3 -0.28 0.15 0.12 -0.04 2.70 2.66 3n6hA1 ILE 347 H 0.14 -0.01 -0.39 -0.55 8.25 7.44 3n6hA1 ILE 347 HA -0.00 0.17 0.60 -0.75 4.18 4.19 3n6hA1 ILE 347 HB 0.13 -0.08 -0.04 -0.04 1.89 1.86 3n6hA1 ILE 347 HG12 0.02 0.07 -0.13 -0.04 1.49 1.41 3n6hA1 ILE 347 HG13 0.05 -0.15 -0.15 -0.04 1.21 0.92 3n6hA1 ILE 347 HG23 0.05 0.05 -0.38 -0.04 0.93 0.61 3n6hA1 ILE 347 HD13 0.04 0.03 -0.12 -0.04 0.88 0.79 3n6hA1 SER 348 H 0.16 0.02 -0.10 -0.55 8.46 8.00 3n6hA1 SER 348 HA 0.15 0.12 0.41 -0.75 4.49 4.41 3n6hA1 SER 348 HB2 0.17 0.01 0.11 -0.04 3.95 4.20 3n6hA1 SER 348 HB3 -0.03 0.07 -0.08 -0.04 3.93 3.84 3n6hA1 LEU 349 H -0.10 0.22 -0.21 -0.55 8.37 7.73 3n6hA1 LEU 349 HA -0.50 0.03 0.39 -0.75 4.35 3.51 3n6hA1 LEU 349 HB2 -0.51 -0.06 0.00 -0.04 1.64 1.03 3n6hA1 LEU 349 HB3 -0.35 0.17 0.01 -0.04 1.64 1.43 3n6hA1 LEU 349 HG -0.33 0.05 -0.24 -0.04 1.64 1.08 3n6hA1 LEU 349 HD13 -0.21 -0.01 -0.10 -0.04 0.93 0.57 3n6hA1 LEU 349 HD23 -0.61 -0.02 -0.08 -0.04 0.89 0.15 3n6hA1 ALA 350 H -0.18 0.23 -0.52 -0.55 8.40 7.38 3n6hA1 ALA 350 HA -0.13 0.04 0.25 -0.75 4.34 3.74 3n6hA1 ALA 350 HB3 -0.09 0.07 0.16 -0.04 1.41 1.50 3n6hA1 PHE 352 HA 0.08 -0.12 0.34 -0.75 4.62 4.16 3n6hA1 PHE 352 HB2 0.08 -0.03 0.05 -0.04 3.15 3.21 3n6hA1 PHE 352 HB3 0.05 -0.05 0.11 -0.04 3.06 3.12 3n6hA1 PHE 352 HD2 -0.03 -0.05 -0.30 -0.04 7.28 6.86 3n6hA1 PHE 352 HE2 -0.02 -0.09 -0.12 -0.04 7.38 7.11 3n6hA1 PHE 352 HZ 0.08 -0.08 -0.09 -0.04 7.32 7.19 3n6hA1 SER 353 H -0.63 0.52 -0.80 -0.55 8.46 7.01 3n6hA1 SER 353 HA 0.02 0.01 0.28 -0.75 4.49 4.04 3n6hA1 SER 353 HB2 -0.17 0.07 0.10 -0.04 3.95 3.90 3n6hA1 SER 353 HB3 -0.13 -0.05 -0.09 -0.04 3.93 3.62 3n6hA1 HIS 354 H 0.12 0.52 0.15 -0.55 8.41 8.66 3n6hA1 HIS 354 HA -0.02 0.09 0.65 -0.75 4.63 4.60 3n6hA1 HIS 354 HB2 -0.04 0.13 0.10 -0.04 3.26 3.41 3n6hA1 HIS 354 HB3 -0.02 -0.06 -0.13 -0.04 3.20 2.94 3n6hA1 HIS 354 HD2 -0.09 0.25 0.11 -0.04 6.97 7.20 3n6hA1 HIS 354 HE1 -0.03 0.09 0.07 -0.04 7.75 7.83 3n6hA1 VAL 355 H 0.12 0.14 -0.14 -0.55 8.24 7.82 3n6hA1 VAL 355 HA -0.01 0.05 0.37 -0.75 4.13 3.79 3n6hA1 VAL 355 HB 0.23 0.08 0.11 -0.04 2.12 2.50 3n6hA1 VAL 355 HG13 -0.14 0.01 -0.18 -0.04 0.97 0.62 3n6hA1 VAL 355 HG23 0.07 -0.02 0.02 -0.04 0.95 0.98 3n6hA1 GLY 356 H 0.23 0.68 -0.16 -0.55 8.43 8.63 3n6hA1 GLY 356 HA2 0.40 -0.01 0.27 -0.51 4.01 4.16 3n6hA1 GLY 356 HA3 0.27 0.06 0.23 -0.51 4.01 4.06 3n6hA1 ALA 357 H 0.01 0.28 -0.43 -0.55 8.40 7.72 3n6hA1 ALA 357 HA 0.00 0.08 0.48 -0.75 4.34 4.14 3n6hA1 ALA 357 HB3 -0.09 0.07 0.12 -0.04 1.41 1.47 3n6hA1 ALA 358 H -0.04 0.36 -0.30 -0.55 8.40 7.87 3n6hA1 ALA 358 HA -0.05 0.17 0.88 -0.75 4.34 4.59 3n6hA1 ALA 358 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 3n6hA1 ALA 359 H -0.07 0.22 -0.33 -0.55 8.40 7.67 3n6hA1 ALA 359 HA -0.25 0.01 0.43 -0.75 4.34 3.78 3n6hA1 ALA 359 HB3 -0.16 0.01 0.03 -0.04 1.41 1.24 3n6hA1 PRO 360 HA -0.03 0.13 0.45 -0.51 4.44 4.48 3n6hA1 PRO 360 HB2 -0.03 -0.05 0.02 -0.04 2.28 2.18 3n6hA1 PRO 360 HB3 -0.04 0.05 0.10 -0.04 2.02 2.08 3n6hA1 PRO 360 HG2 -0.08 -0.03 0.03 -0.04 2.03 1.91 3n6hA1 PRO 360 HG3 -0.09 0.03 0.10 -0.04 2.03 2.04 3n6hA1 PRO 360 HD2 -0.16 0.04 -0.02 -0.04 3.68 3.50 3n6hA1 PRO 360 HD3 -0.17 0.20 0.24 -0.04 3.65 3.87 3n6hA1 GLY 361 H -0.00 0.09 0.15 -0.55 8.43 8.12 3n6hA1 GLY 361 HA2 0.01 -0.04 0.33 -0.51 4.01 3.81 3n6hA1 GLY 361 HA3 0.02 0.04 0.49 -0.51 4.01 4.05 3n6hA1 ASN 362 H 0.04 0.15 0.05 -0.55 8.53 8.23 3n6hA1 ASN 362 HA 0.04 0.22 0.84 -0.75 4.76 5.11 3n6hA1 ASN 362 HB2 0.03 -0.03 0.13 -0.04 2.88 2.96 3n6hA1 ASN 362 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 3n6hA1 ASN 362 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.88 3n6hA1 ASN 362 HD22 0.02 0.05 0.04 -0.04 7.74 7.82 3n6hA1 PRO 363 HA 0.11 -0.08 0.58 -0.51 4.44 4.54 3n6hA1 PRO 363 HB2 0.21 0.13 -0.00 -0.04 2.28 2.57 3n6hA1 PRO 363 HB3 0.39 -0.09 0.07 -0.04 2.02 2.34 3n6hA1 PRO 363 HG2 0.13 -0.01 0.03 -0.04 2.03 2.14 3n6hA1 PRO 363 HG3 0.18 0.10 -0.00 -0.04 2.03 2.27 3n6hA1 PRO 363 HD2 0.06 0.09 0.06 -0.04 3.68 3.84 3n6hA1 PRO 363 HD3 0.07 0.23 -0.34 -0.04 3.65 3.57 3n6hA1 THR 364 H -0.02 0.27 0.15 -0.55 8.28 8.12 3n6hA1 THR 364 HA 0.01 0.07 0.41 -0.75 4.39 4.12 3n6hA1 THR 364 HB -0.05 0.01 -0.00 -0.04 4.32 4.24 3n6hA1 THR 364 HG23 -0.17 0.10 -0.20 -0.04 1.22 0.91 3n6hA1 ALA 365 H -0.01 0.04 0.00 -0.55 8.40 7.88 3n6hA1 ALA 365 HA -0.03 0.30 0.46 -0.75 4.34 4.32 3n6hA1 ALA 365 HB3 -0.06 -0.04 -0.31 -0.04 1.41 0.96 3n6hA1 LEU 366 H -0.06 0.45 0.28 -0.55 8.37 8.49 3n6hA1 LEU 366 HA -0.24 0.01 0.63 -0.75 4.35 3.99 3n6hA1 LEU 366 HB2 -0.09 -0.01 0.03 -0.04 1.64 1.53 3n6hA1 LEU 366 HB3 -0.33 0.01 -0.03 -0.04 1.64 1.25 3n6hA1 LEU 366 HG 0.00 0.22 -0.01 -0.04 1.64 1.81 3n6hA1 LEU 366 HD13 0.23 -0.02 -0.10 -0.04 0.93 1.00 3n6hA1 LEU 366 HD23 -0.33 -0.00 -0.18 -0.04 0.89 0.34 3n6hA1 ASP 367 H -0.27 0.21 0.16 -0.55 8.40 7.95 3n6hA1 ASP 367 HA -0.20 -0.02 0.43 -0.75 4.63 4.09 3n6hA1 ASP 367 HB2 -0.21 0.24 -0.01 -0.04 2.71 2.68 3n6hA1 ASP 367 HB3 0.03 -0.10 -0.09 -0.04 2.70 2.51 3n6hA1 THR 368 H 0.08 0.28 0.20 -0.55 8.28 8.28 3n6hA1 THR 368 HA 0.16 0.15 0.40 -0.75 4.39 4.36 3n6hA1 THR 368 HB 0.26 -0.10 -0.11 -0.04 4.32 4.33 3n6hA1 THR 368 HG23 0.64 -0.08 0.07 -0.04 1.22 1.81 3n6hA1 HIS 369 H 0.54 0.11 0.11 -0.55 8.41 8.62 3n6hA1 HIS 369 HA 0.39 0.28 0.77 -0.75 4.63 5.31 3n6hA1 HIS 369 HB2 -0.08 -0.00 -0.14 -0.04 3.26 3.00 3n6hA1 HIS 369 HB3 0.01 0.03 0.06 -0.04 3.20 3.27 3n6hA1 HIS 369 HD2 -0.35 0.07 -0.02 -0.04 6.97 6.61 3n6hA1 HIS 369 HE1 -0.01 0.13 -0.34 -0.04 7.75 7.48 3n6hA1 TRP 370 H 0.46 0.03 0.09 -0.55 7.97 8.01 3n6hA1 TRP 370 HA -0.07 0.07 0.23 -0.75 4.62 4.09 3n6hA1 TRP 370 HB2 0.28 -0.00 0.07 -0.04 3.23 3.55 3n6hA1 TRP 370 HB3 0.11 0.09 -0.03 -0.04 3.23 3.35 3n6hA1 TRP 370 HD1 0.10 0.03 -0.10 -0.04 7.22 7.21 3n6hA1 TRP 370 HE1 0.23 0.13 0.02 -0.04 10.20 10.53 3n6hA1 TRP 370 HE3 -0.17 0.01 -0.08 -0.04 7.59 7.31 3n6hA1 TRP 370 HZ2 0.25 0.03 0.01 -0.04 7.44 7.70 3n6hA1 TRP 370 HZ3 0.04 0.12 0.09 -0.04 7.13 7.34 3n6hA1 TRP 370 HH2 0.05 0.03 0.08 -0.04 7.19 7.31 3n6hA1 ILE 371 H 0.00 0.07 -0.46 -0.55 8.25 7.31 3n6hA1 ILE 371 HA -0.29 0.08 0.58 -0.75 4.18 3.80 3n6hA1 ILE 371 HB -0.35 0.05 -0.01 -0.04 1.89 1.54 3n6hA1 ILE 371 HG12 -0.15 -0.10 -0.08 -0.04 1.49 1.12 3n6hA1 ILE 371 HG13 -0.59 0.03 -0.02 -0.04 1.21 0.59 3n6hA1 ILE 371 HG23 -0.59 -0.01 -0.03 -0.04 0.93 0.25 3n6hA1 ILE 371 HD13 -0.40 0.07 -0.08 -0.04 0.88 0.43 3n6hA1 TRP 372 H 0.04 0.70 0.08 -0.55 7.97 8.24 3n6hA1 TRP 372 HA 0.03 0.13 0.54 -0.75 4.62 4.57 3n6hA1 TRP 372 HB2 -0.12 -0.03 0.09 -0.04 3.23 3.13 3n6hA1 TRP 372 HB3 -0.12 -0.03 0.12 -0.04 3.23 3.16 3n6hA1 TRP 372 HD1 -0.10 -0.09 0.18 -0.04 7.22 7.17 3n6hA1 TRP 372 HE1 0.10 0.28 0.10 -0.04 10.20 10.64 3n6hA1 TRP 372 HE3 -0.14 0.03 0.05 -0.04 7.59 7.49 3n6hA1 TRP 372 HZ2 0.29 -0.09 0.11 -0.04 7.44 7.72 3n6hA1 TRP 372 HZ3 -0.18 0.31 0.13 -0.04 7.13 7.35 3n6hA1 TRP 372 HH2 0.10 -0.00 0.01 -0.04 7.19 7.25 3n6hA1 GLN 373 H -0.19 0.00 -0.47 -0.55 8.47 7.27 3n6hA1 GLN 373 HA -0.13 0.27 0.91 -0.75 4.36 4.66 3n6hA1 GLN 373 HB2 -0.26 -0.12 0.00 -0.04 2.15 1.73 3n6hA1 GLN 373 HB3 -0.44 -0.08 0.01 -0.04 2.02 1.47 3n6hA1 GLN 373 HG2 -0.21 0.02 -0.06 -0.04 2.40 2.12 3n6hA1 GLN 373 HG3 0.04 0.08 0.00 -0.04 2.39 2.48 3n6hA1 GLN 373 HE21 -0.04 -0.11 -0.07 -0.04 6.97 6.71 3n6hA1 GLN 373 HE22 0.07 0.42 0.05 -0.04 7.69 8.19 3n6hA1 GLU 374 H -0.86 0.87 0.20 -0.55 8.60 8.27 3n6hA1 GLU 374 HA -1.11 -0.12 0.41 -0.75 4.29 2.72 3n6hA1 GLU 374 HB2 -1.05 0.01 0.11 -0.04 2.09 1.12 3n6hA1 GLU 374 HB3 -0.06 0.03 0.10 -0.04 1.99 2.03 3n6hA1 GLU 374 HG2 0.27 -0.06 0.05 -0.04 2.34 2.55 3n6hA1 GLU 374 HG3 0.32 -0.04 -0.01 -0.04 2.34 2.57 3n6hA1 GLY 375 H 0.03 0.05 0.15 -0.55 8.43 8.11 3n6hA1 GLY 375 HA2 0.24 -0.03 0.30 -0.51 4.01 4.00 3n6hA1 GLY 375 HA3 0.08 0.08 0.48 -0.51 4.01 4.13 3n6hA1 ASP 376 H -0.26 0.06 -0.12 -0.55 8.40 7.53 3n6hA1 ASP 376 HA 0.07 0.15 0.80 -0.75 4.63 4.90 3n6hA1 ASP 376 HB2 0.02 0.15 -0.16 -0.04 2.71 2.68 3n6hA1 ASP 376 HB3 0.02 -0.09 0.26 -0.04 2.70 2.85 3n6hA1 PHE 377 H 0.15 0.25 0.22 -0.55 8.34 8.41 3n6hA1 PHE 377 HA 0.17 0.18 0.86 -0.75 4.62 5.08 3n6hA1 PHE 377 HB2 0.19 0.03 0.05 -0.04 3.15 3.38 3n6hA1 PHE 377 HB3 0.32 -0.03 0.08 -0.04 3.06 3.39 3n6hA1 PHE 377 HD2 0.18 -0.02 -0.09 -0.04 7.28 7.30 3n6hA1 PHE 377 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 3n6hA1 PHE 377 HZ 0.04 -0.04 0.15 -0.04 7.32 7.43 3n6hA1 TYR 378 H -0.58 0.28 0.21 -0.55 8.29 7.66 3n6hA1 TYR 378 HA 0.35 0.07 1.00 -0.75 4.56 5.23 3n6hA1 TYR 378 HB2 -0.06 0.05 0.07 -0.04 3.06 3.08 3n6hA1 TYR 378 HB3 0.09 0.04 0.08 -0.04 2.98 3.15 3n6hA1 TYR 378 HD2 0.21 -0.03 -0.06 -0.04 7.15 7.24 3n6hA1 TYR 378 HE2 0.33 0.08 -0.08 -0.04 6.85 7.14 3n6hA1 LEU 379 H 0.26 -0.02 0.20 -0.55 8.37 8.26 3n6hA1 LEU 379 HA -0.03 0.26 0.91 -0.75 4.35 4.73 3n6hA1 LEU 379 HB2 0.05 -0.13 0.02 -0.04 1.64 1.54 3n6hA1 LEU 379 HB3 -0.03 0.04 0.06 -0.04 1.64 1.67 3n6hA1 LEU 379 HG -0.36 -0.06 -0.08 -0.04 1.64 1.10 3n6hA1 LEU 379 HD13 -0.33 -0.00 -0.07 -0.04 0.93 0.48 3n6hA1 LEU 379 HD23 -0.17 0.04 -0.22 -0.04 0.89 0.50 3n6hA1 THR 380 H 0.16 0.00 0.09 -0.55 8.28 7.99 3n6hA1 THR 380 HA 0.03 0.20 1.02 -0.75 4.39 4.88 3n6hA1 THR 380 HB 0.02 0.01 0.02 -0.04 4.32 4.33 3n6hA1 THR 380 HG23 0.04 -0.01 -0.24 -0.04 1.22 0.98 3n6hA1 LYS 381 H 0.00 0.73 0.24 -0.55 8.42 8.84 3n6hA1 LYS 381 HA -0.03 0.13 0.62 -0.75 4.32 4.28 3n6hA1 LYS 381 HB2 -0.01 -0.00 0.03 -0.04 1.87 1.85 3n6hA1 LYS 381 HB3 -0.02 0.01 0.07 -0.04 1.79 1.81 3n6hA1 LYS 381 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.33 3n6hA1 LYS 381 HG3 -0.01 0.01 -0.24 -0.04 1.46 1.18 3n6hA1 LYS 381 HD2 -0.00 0.01 -0.11 -0.04 1.69 1.55 3n6hA1 LYS 381 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 3n6hA1 LYS 381 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 3n6hA1 LYS 381 HE3 -0.00 0.03 0.00 -0.04 2.99 2.97 3n6hA1 ASN 382 H 0.00 -0.08 -0.19 -0.55 8.53 7.72 3n6hA1 ASN 382 HA -0.02 0.26 0.85 -0.75 4.76 5.09 3n6hA1 ASN 382 HB2 -0.00 0.07 0.14 -0.04 2.88 3.04 3n6hA1 ASN 382 HB3 -0.01 0.01 -0.11 -0.04 2.79 2.63 3n6hA1 ASN 382 HD21 -0.01 0.14 -0.13 -0.04 7.03 7.00 3n6hA1 ASN 382 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 3n6hA1 PRO 383 HA 0.04 -0.03 0.25 -0.51 4.44 4.19 3n6hA1 PRO 383 HB2 0.31 0.21 0.03 -0.04 2.28 2.79 3n6hA1 PRO 383 HB3 0.31 -0.18 0.10 -0.04 2.02 2.21 3n6hA1 PRO 383 HG2 0.04 0.09 -0.03 -0.04 2.03 2.09 3n6hA1 PRO 383 HG3 -0.21 0.00 -0.01 -0.04 2.03 1.76 3n6hA1 PRO 383 HD2 -0.08 0.21 -0.16 -0.04 3.68 3.62 3n6hA1 PRO 383 HD3 -0.03 0.13 -0.26 -0.04 3.65 3.45 3n6hA1 LEU 384 H -0.03 0.01 0.17 -0.55 8.37 7.98 3n6hA1 LEU 384 HA 0.03 0.19 0.73 -0.75 4.35 4.54 3n6hA1 LEU 384 HB2 -0.08 -0.09 -0.01 -0.04 1.64 1.41 3n6hA1 LEU 384 HB3 -0.01 0.06 0.12 -0.04 1.64 1.76 3n6hA1 LEU 384 HG -0.03 -0.05 0.07 -0.04 1.64 1.59 3n6hA1 LEU 384 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.76 3n6hA1 LEU 384 HD23 0.00 0.09 0.11 -0.04 0.89 1.05 3n6hA1 GLU 385 H 0.06 0.27 0.21 -0.55 8.60 8.60 3n6hA1 GLU 385 HA 0.27 0.11 0.86 -0.75 4.29 4.78 3n6hA1 GLU 385 HB2 0.09 -0.01 -0.04 -0.04 2.09 2.08 3n6hA1 GLU 385 HB3 0.15 0.07 -0.06 -0.04 1.99 2.11 3n6hA1 GLU 385 HG2 0.18 0.04 -0.26 -0.04 2.34 2.26 3n6hA1 GLU 385 HG3 0.10 0.02 -0.28 -0.04 2.34 2.14 3n6hA1 ILE 386 H 0.26 0.12 0.10 -0.55 8.25 8.17 3n6hA1 ILE 386 HA 0.08 0.36 0.85 -0.75 4.18 4.72 3n6hA1 ILE 386 HB 0.04 -0.03 0.12 -0.04 1.89 1.98 3n6hA1 ILE 386 HG12 0.18 0.09 -0.19 -0.04 1.49 1.53 3n6hA1 ILE 386 HG13 0.28 -0.08 -0.11 -0.04 1.21 1.25 3n6hA1 ILE 386 HG23 -0.18 0.02 -0.20 -0.04 0.93 0.53 3n6hA1 ILE 386 HD13 0.11 -0.02 -0.14 -0.04 0.88 0.79 3n6hA1 LYS 387 H 0.01 0.99 0.27 -0.55 8.42 9.14 3n6hA1 LYS 387 HA -0.03 0.13 0.84 -0.75 4.32 4.51 3n6hA1 LYS 387 HB2 0.02 -0.04 -0.18 -0.04 1.87 1.63 3n6hA1 LYS 387 HB3 0.00 -0.00 0.07 -0.04 1.79 1.81 3n6hA1 LYS 387 HG2 -0.01 0.04 0.03 -0.04 1.46 1.49 3n6hA1 LYS 387 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.34 3n6hA1 LYS 387 HD2 -0.01 0.01 -0.18 -0.04 1.69 1.47 3n6hA1 LYS 387 HD3 -0.03 0.00 -0.11 -0.04 1.68 1.51 3n6hA1 LYS 387 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3n6hA1 LYS 387 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3n6hA1 ASP 388 H -0.09 0.19 0.01 -0.55 8.40 7.96 3n6hA1 ASP 388 HA -0.10 0.01 0.34 -0.75 4.63 4.13 3n6hA1 ASP 388 HB2 -0.03 0.04 0.25 -0.04 2.71 2.93 3n6hA1 ASP 388 HB3 -0.04 0.00 0.15 -0.04 2.70 2.77 3n6hA1 GLY 389 H -0.23 0.58 -0.16 -0.55 8.43 8.06 3n6hA1 GLY 389 HA2 -0.19 -0.07 0.05 -0.51 4.01 3.28 3n6hA1 GLY 389 HA3 -0.03 0.02 0.27 -0.51 4.01 3.76 3n6hA1 LYS 390 H -0.03 0.12 -0.46 -0.55 8.42 7.50 3n6hA1 LYS 390 HA 0.05 0.22 0.83 -0.75 4.32 4.66 3n6hA1 LYS 390 HB2 0.00 0.16 -0.19 -0.04 1.87 1.79 3n6hA1 LYS 390 HB3 0.02 -0.08 -0.26 -0.04 1.79 1.43 3n6hA1 LYS 390 HG2 0.02 -0.06 -0.33 -0.04 1.46 1.05 3n6hA1 LYS 390 HG3 0.03 0.01 -0.25 -0.04 1.46 1.20 3n6hA1 LYS 390 HD2 0.01 -0.03 -0.12 -0.04 1.69 1.51 3n6hA1 LYS 390 HD3 -0.00 0.22 -0.36 -0.04 1.68 1.49 3n6hA1 LYS 390 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 3n6hA1 LYS 390 HE3 0.00 -0.05 -0.11 -0.04 2.99 2.79 3n6hA1 ILE 391 H 0.05 0.57 0.23 -0.55 8.25 8.56 3n6hA1 ILE 391 HA 0.04 0.36 1.09 -0.75 4.18 4.91 3n6hA1 ILE 391 HB 0.05 -0.01 0.11 -0.04 1.89 2.00 3n6hA1 ILE 391 HG12 0.10 0.10 -0.28 -0.04 1.49 1.37 3n6hA1 ILE 391 HG13 0.13 -0.06 -0.33 -0.04 1.21 0.91 3n6hA1 ILE 391 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.66 3n6hA1 ILE 391 HD13 0.14 -0.02 -0.16 -0.04 0.88 0.80 3n6hA1 LYS 392 H 0.01 0.18 0.17 -0.55 8.42 8.23 3n6hA1 LYS 392 HA -0.01 0.29 1.09 -0.75 4.32 4.93 3n6hA1 LYS 392 HB2 0.00 -0.05 0.08 -0.04 1.87 1.86 3n6hA1 LYS 392 HB3 0.00 -0.06 0.09 -0.04 1.79 1.78 3n6hA1 LYS 392 HG2 -0.01 0.24 -0.01 -0.04 1.46 1.64 3n6hA1 LYS 392 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 3n6hA1 LYS 392 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 3n6hA1 LYS 392 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.56 3n6hA1 LYS 392 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.85 3n6hA1 LYS 392 HE3 -0.01 0.07 -0.02 -0.04 2.99 2.99 3n6hA1 LEU 393 H -0.05 0.62 0.31 -0.55 8.37 8.70 3n6hA1 LEU 393 HA -0.05 -0.01 0.64 -0.75 4.35 4.18 3n6hA1 LEU 393 HB2 -0.08 0.01 0.15 -0.04 1.64 1.67 3n6hA1 LEU 393 HB3 -0.12 0.03 0.09 -0.04 1.64 1.59 3n6hA1 LEU 393 HG -0.13 0.06 0.01 -0.04 1.64 1.55 3n6hA1 LEU 393 HD13 -0.20 -0.01 0.08 -0.04 0.93 0.76 3n6hA1 LEU 393 HD23 -0.47 0.00 -0.13 -0.04 0.89 0.25 3n6hA1 ASN 394 H 0.01 0.08 0.17 -0.55 8.53 8.24 3n6hA1 ASN 394 HA -0.00 0.15 0.63 -0.75 4.76 4.78 3n6hA1 ASN 394 HB2 0.00 -0.13 0.19 -0.04 2.88 2.90 3n6hA1 ASN 394 HB3 0.01 0.08 0.12 -0.04 2.79 2.96 3n6hA1 ASN 394 HD21 0.01 0.39 0.26 -0.04 7.03 7.65 3n6hA1 ASN 394 HD22 0.01 0.03 0.11 -0.04 7.74 7.85 3n6hA1 ASP 395 H -0.00 0.10 0.09 -0.55 8.40 8.04 3n6hA1 ASP 395 HA -0.00 0.27 0.79 -0.75 4.63 4.93 3n6hA1 ASP 395 HB2 -0.00 0.02 0.17 -0.04 2.71 2.85 3n6hA1 ASP 395 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 3n6hA1 LYS 396 H 0.01 0.03 -0.38 -0.55 8.42 7.52 3n6hA1 LYS 396 HA -0.01 0.16 0.72 -0.75 4.32 4.44 3n6hA1 LYS 396 HB2 0.00 -0.05 0.04 -0.04 1.87 1.83 3n6hA1 LYS 396 HB3 -0.01 0.10 -0.07 -0.04 1.79 1.77 3n6hA1 LYS 396 HG2 -0.01 -0.03 -0.10 -0.04 1.46 1.27 3n6hA1 LYS 396 HG3 -0.01 0.05 -0.01 -0.04 1.46 1.45 3n6hA1 LYS 396 HD2 -0.00 -0.14 -0.20 -0.04 1.69 1.30 3n6hA1 LYS 396 HD3 -0.00 0.04 -0.04 -0.04 1.68 1.64 3n6hA1 LYS 396 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 3n6hA1 LYS 396 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.92 3n6hA1 PRO 397 HA 0.00 0.09 -0.09 -0.51 4.44 3.93 3n6hA1 PRO 397 HB2 -0.04 0.07 -0.18 -0.04 2.28 2.09 3n6hA1 PRO 397 HB3 -0.03 0.02 -0.19 -0.04 2.02 1.78 3n6hA1 PRO 397 HG2 -0.07 -0.05 -0.03 -0.04 2.03 1.84 3n6hA1 PRO 397 HG3 -0.05 0.08 0.05 -0.04 2.03 2.08 3n6hA1 PRO 397 HD2 -0.03 -0.00 0.17 -0.04 3.68 3.78 3n6hA1 PRO 397 HD3 -0.02 0.21 0.11 -0.04 3.65 3.91 3n6hA1 GLY 398 H -0.02 0.64 0.01 -0.55 8.43 8.52 3n6hA1 GLY 398 HA2 -0.06 0.24 0.46 -0.51 4.01 4.14 3n6hA1 GLY 398 HA3 -0.07 0.04 0.58 -0.51 4.01 4.06 3n6hA1 LEU 399 H -0.12 0.12 0.27 -0.55 8.37 8.09 3n6hA1 LEU 399 HA -0.58 0.13 0.70 -0.75 4.35 3.84 3n6hA1 LEU 399 HB2 -0.11 -0.06 0.18 -0.04 1.64 1.60 3n6hA1 LEU 399 HB3 -0.16 -0.01 0.16 -0.04 1.64 1.59 3n6hA1 LEU 399 HG -0.16 -0.02 0.05 -0.04 1.64 1.47 3n6hA1 LEU 399 HD13 -0.07 -0.01 0.07 -0.04 0.93 0.88 3n6hA1 LEU 399 HD23 -0.33 -0.01 0.02 -0.04 0.89 0.54 3n6hA1 GLY 400 H -0.07 0.32 -0.29 -0.55 8.43 7.84 3n6hA1 GLY 400 HA2 -0.02 0.07 0.13 -0.51 4.01 3.68 3n6hA1 GLY 400 HA3 0.02 0.04 0.31 -0.51 4.01 3.86 3n6hA1 ILE 401 H -0.04 0.09 -0.09 -0.55 8.25 7.66 3n6hA1 ILE 401 HA -0.02 0.16 0.73 -0.75 4.18 4.29 3n6hA1 ILE 401 HB -0.04 -0.04 0.00 -0.04 1.89 1.77 3n6hA1 ILE 401 HG12 -0.02 -0.06 -0.11 -0.04 1.49 1.26 3n6hA1 ILE 401 HG13 -0.04 0.24 -0.37 -0.04 1.21 0.99 3n6hA1 ILE 401 HG23 -0.01 -0.04 -0.31 -0.04 0.93 0.53 3n6hA1 ILE 401 HD13 -0.04 -0.01 -0.00 -0.04 0.88 0.79 3n6hA1 GLU 402 H -0.00 0.15 0.07 -0.55 8.60 8.27 3n6hA1 GLU 402 HA -0.00 0.22 0.83 -0.75 4.29 4.58 3n6hA1 GLU 402 HB2 -0.00 -0.19 0.17 -0.04 2.09 2.02 3n6hA1 GLU 402 HB3 -0.00 0.09 0.02 -0.04 1.99 2.06 3n6hA1 GLU 402 HG2 -0.01 0.08 -0.06 -0.04 2.34 2.32 3n6hA1 GLU 402 HG3 -0.01 0.02 -0.13 -0.04 2.34 2.18 3n6hA1 LEU 403 H 0.00 0.23 -0.04 -0.55 8.37 8.01 3n6hA1 LEU 403 HA 0.01 0.02 0.44 -0.75 4.35 4.06 3n6hA1 LEU 403 HB2 0.00 0.01 0.01 -0.04 1.64 1.62 3n6hA1 LEU 403 HB3 0.00 0.03 0.05 -0.04 1.64 1.68 3n6hA1 LEU 403 HG 0.00 -0.01 -0.10 -0.04 1.64 1.49 3n6hA1 LEU 403 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 3n6hA1 LEU 403 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 3n6hA1 ASN 404 H 0.01 0.70 0.37 -0.55 8.53 9.06 3n6hA1 ASN 404 HA 0.00 0.22 0.71 -0.75 4.76 4.93 3n6hA1 ASN 404 HB2 -0.01 -0.02 -0.27 -0.04 2.88 2.54 3n6hA1 ASN 404 HB3 -0.02 0.05 -0.09 -0.04 2.79 2.70 3n6hA1 ASN 404 HD21 -0.02 -0.00 -0.05 -0.04 7.03 6.91 3n6hA1 ASN 404 HD22 -0.03 0.05 -0.15 -0.04 7.74 7.58 3n6hA1 ASP 406 HA 0.04 0.00 0.35 -0.75 4.63 4.27 3n6hA1 ASP 406 HB2 0.02 -0.04 -0.03 -0.04 2.71 2.62 3n6hA1 ASP 406 HB3 0.04 0.03 -0.07 -0.04 2.70 2.67 3n6hA1 ASN 407 H 0.03 0.20 -0.35 -0.55 8.53 7.86 3n6hA1 ASN 407 HA 0.25 -0.01 0.50 -0.75 4.76 4.75 3n6hA1 ASN 407 HB2 -0.05 0.15 0.21 -0.04 2.88 3.16 3n6hA1 ASN 407 HB3 -0.19 0.03 0.14 -0.04 2.79 2.73 3n6hA1 ASN 407 HD21 -0.24 -0.06 0.07 -0.04 7.03 6.76 3n6hA1 ASN 407 HD22 -0.48 0.64 0.24 -0.04 7.74 8.10 3n6hA1 VAL 408 H 0.04 0.50 0.04 -0.55 8.24 8.27 3n6hA1 VAL 408 HA 0.01 0.01 0.47 -0.75 4.13 3.87 3n6hA1 VAL 408 HB 0.01 0.03 -0.11 -0.04 2.12 2.00 3n6hA1 VAL 408 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 3n6hA1 VAL 408 HG23 -0.02 0.05 0.02 -0.04 0.95 0.96 3n6hA1 LEU 409 H 0.05 0.24 -0.24 -0.55 8.37 7.88 3n6hA1 LEU 409 HA 0.09 0.06 0.40 -0.75 4.35 4.15 3n6hA1 LEU 409 HB2 0.05 0.18 0.15 -0.04 1.64 1.98 3n6hA1 LEU 409 HB3 0.06 -0.02 0.04 -0.04 1.64 1.67 3n6hA1 LEU 409 HG 0.02 -0.04 -0.03 -0.04 1.64 1.55 3n6hA1 LEU 409 HD13 0.02 0.00 0.01 -0.04 0.93 0.93 3n6hA1 LEU 409 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 3n6hA1 LYS 410 H 0.11 0.42 -0.13 -0.55 8.42 8.27 3n6hA1 LYS 410 HA 0.03 0.05 0.59 -0.75 4.32 4.23 3n6hA1 LYS 410 HB2 0.31 0.16 0.21 -0.04 1.87 2.51 3n6hA1 LYS 410 HB3 0.07 -0.02 0.03 -0.04 1.79 1.83 3n6hA1 LYS 410 HG2 0.09 -0.03 0.01 -0.04 1.46 1.48 3n6hA1 LYS 410 HG3 0.15 0.11 -0.10 -0.04 1.46 1.57 3n6hA1 LYS 410 HD2 0.32 0.01 0.01 -0.04 1.69 1.98 3n6hA1 LYS 410 HD3 0.14 -0.00 0.00 -0.04 1.68 1.77 3n6hA1 LYS 410 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.97 3n6hA1 LYS 410 HE3 0.12 -0.03 -0.09 -0.04 2.99 2.95 3n6hA1 ALA 411 H 0.05 0.55 -0.01 -0.55 8.40 8.46 3n6hA1 ALA 411 HA -0.20 0.10 0.63 -0.75 4.34 4.12 3n6hA1 ALA 411 HB3 -0.12 0.01 0.16 -0.04 1.41 1.42 3n6hA1 HIS 412 H 0.08 0.41 -0.22 -0.55 8.41 8.13 3n6hA1 HIS 412 HA -0.04 0.21 0.75 -0.75 4.63 4.80 3n6hA1 HIS 412 HB2 -0.05 0.03 0.09 -0.04 3.26 3.29 3n6hA1 HIS 412 HB3 -0.03 0.04 0.13 -0.04 3.20 3.30 3n6hA1 HIS 412 HD2 -0.02 -0.03 -0.05 -0.04 6.97 6.83 3n6hA1 HIS 412 HE1 -0.06 -0.05 0.04 -0.04 7.75 7.64 3n6hA1 GLU 413 H -0.03 0.32 -0.30 -0.55 8.60 8.05 3n6hA1 GLU 413 HA -0.19 0.03 0.55 -0.75 4.29 3.92 3n6hA1 GLU 413 HB2 -0.05 0.16 0.27 -0.04 2.09 2.44 3n6hA1 GLU 413 HB3 -0.07 -0.05 0.02 -0.04 1.99 1.84 3n6hA1 GLU 413 HG2 -0.01 0.20 0.09 -0.04 2.34 2.58 3n6hA1 GLU 413 HG3 -0.02 -0.08 0.03 -0.04 2.34 2.24 3n6hA1 LEU 414 H -0.12 0.43 -0.07 -0.55 8.37 8.07 3n6hA1 LEU 414 HA -0.18 0.04 0.44 -0.75 4.35 3.89 3n6hA1 LEU 414 HB2 -0.20 0.00 0.13 -0.04 1.64 1.53 3n6hA1 LEU 414 HB3 -0.20 0.08 0.19 -0.04 1.64 1.67 3n6hA1 LEU 414 HG -0.47 0.00 -0.24 -0.04 1.64 0.89 3n6hA1 LEU 414 HD13 -0.28 -0.00 -0.01 -0.04 0.93 0.59 3n6hA1 LEU 414 HD23 -0.36 0.01 -0.19 -0.04 0.89 0.31 3n6hA1 HIS 415 H -0.04 0.53 -0.17 -0.55 8.41 8.19 3n6hA1 HIS 415 HA -0.17 0.00 0.20 -0.75 4.63 3.91 3n6hA1 HIS 415 HB2 -0.06 -0.10 -0.07 -0.04 3.26 2.98 3n6hA1 HIS 415 HB3 -0.05 0.20 -0.01 -0.04 3.20 3.30 3n6hA1 HIS 415 HD2 -0.03 0.10 -0.33 -0.04 6.97 6.67 3n6hA1 HIS 415 HE1 0.01 -0.11 -0.07 -0.04 7.75 7.54 3n6hA1 LYS 416 H -0.14 0.38 -0.46 -0.55 8.42 7.64 3n6hA1 LYS 416 HA -0.03 0.00 0.43 -0.75 4.32 3.97 3n6hA1 LYS 416 HB2 -0.17 0.13 0.10 -0.04 1.87 1.89 3n6hA1 LYS 416 HB3 -0.11 -0.10 0.08 -0.04 1.79 1.63 3n6hA1 LYS 416 HG2 -0.18 -0.08 0.02 -0.04 1.46 1.17 3n6hA1 LYS 416 HG3 -0.64 0.42 0.11 -0.04 1.46 1.31 3n6hA1 LYS 416 HD2 -0.10 -0.06 0.02 -0.04 1.69 1.51 3n6hA1 LYS 416 HD3 -0.20 -0.05 0.00 -0.04 1.68 1.40 3n6hA1 LYS 416 HE2 -0.35 0.06 -0.05 -0.04 2.99 2.62 3n6hA1 LYS 416 HE3 -0.14 -0.01 0.01 -0.04 2.99 2.81 3n6hA1 LYS 417 H -0.17 0.49 -0.43 -0.55 8.42 7.76 3n6hA1 LYS 417 HA -0.10 0.06 0.61 -0.75 4.32 4.14 3n6hA1 LYS 417 HB2 -0.18 0.11 0.17 -0.04 1.87 1.92 3n6hA1 LYS 417 HB3 -0.11 -0.10 0.19 -0.04 1.79 1.72 3n6hA1 LYS 417 HG2 -0.12 0.25 0.03 -0.04 1.46 1.59 3n6hA1 LYS 417 HG3 -0.10 -0.09 0.01 -0.04 1.46 1.25 3n6hA1 LYS 417 HD2 -0.07 0.05 -0.10 -0.04 1.69 1.53 3n6hA1 LYS 417 HD3 -0.07 -0.05 -0.05 -0.04 1.68 1.47 3n6hA1 LYS 417 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.88 3n6hA1 LYS 417 HE3 -0.05 0.01 0.01 -0.04 2.99 2.91 3n6hA1 LEU 418 H -0.15 0.31 -0.65 -0.55 8.37 7.34 3n6hA1 LEU 418 HA -0.15 0.16 0.89 -0.75 4.35 4.50 3n6hA1 LEU 418 HB2 -0.30 0.14 -0.02 -0.04 1.64 1.42 3n6hA1 LEU 418 HB3 -0.19 0.00 -0.00 -0.04 1.64 1.41 3n6hA1 LEU 418 HG -0.37 0.11 -0.27 -0.04 1.64 1.07 3n6hA1 LEU 418 HD13 -0.40 -0.03 -0.10 -0.04 0.93 0.37 3n6hA1 LEU 418 HD23 -0.42 0.00 -0.09 -0.04 0.89 0.34 3n6hA1 PRO 419 HA -0.03 0.06 0.44 -0.51 4.44 4.40 3n6hA1 PRO 419 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 3n6hA1 PRO 419 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 3n6hA1 PRO 419 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 3n6hA1 PRO 419 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 3n6hA1 PRO 419 HD2 -0.05 0.09 0.22 -0.04 3.68 3.91 3n6hA1 PRO 419 HD3 -0.06 0.23 0.27 -0.04 3.65 4.04 3n6hA1 ASN 420 H -0.05 0.24 -0.01 -0.55 8.53 8.16 3n6hA1 ASN 420 HA -0.02 0.15 0.66 -0.75 4.76 4.80 3n6hA1 ASN 420 HB2 -0.00 0.04 -0.12 -0.04 2.88 2.76 3n6hA1 ASN 420 HB3 -0.01 0.09 0.01 -0.04 2.79 2.85 3n6hA1 ASN 420 HD21 0.03 -0.04 0.05 -0.04 7.03 7.03 3n6hA1 ASN 420 HD22 0.01 0.07 0.01 -0.04 7.74 7.80 3n6hA1 GLY 421 H 0.00 0.06 0.13 -0.55 8.43 8.08 3n6hA1 GLY 421 HA2 -0.14 0.29 0.76 -0.51 4.01 4.41 3n6hA1 GLY 421 HA3 0.07 -0.04 0.30 -0.51 4.01 3.83 3n6hA1 ALA 422 H 0.01 0.04 0.01 -0.55 8.40 7.91 3n6hA1 ALA 422 HA 0.03 0.11 0.64 -0.75 4.34 4.36 3n6hA1 ALA 422 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3n6hA1 ARG 423 H 0.01 0.13 0.12 -0.55 8.46 8.16 3n6hA1 ARG 423 HA 0.00 0.13 0.54 -0.75 4.34 4.26 3n6hA1 ARG 423 HB2 -0.04 0.07 0.10 -0.04 1.90 1.99 3n6hA1 ARG 423 HB3 -0.00 -0.02 0.16 -0.04 1.80 1.90 3n6hA1 ARG 423 HG2 -0.03 0.01 0.08 -0.04 1.67 1.68 3n6hA1 ARG 423 HG3 -0.03 -0.03 0.14 -0.04 1.67 1.72 3n6hA1 ARG 423 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.05 3n6hA1 ARG 423 HD3 -0.05 0.01 -0.10 -0.04 3.22 3.04 3n6hA1 ASN 424 H 0.02 0.24 0.11 -0.55 8.53 8.35 3n6hA1 ASN 424 HA 0.02 0.19 0.92 -0.75 4.76 5.14 3n6hA1 ASN 424 HB2 0.03 0.02 -0.10 -0.04 2.88 2.78 3n6hA1 ASN 424 HB3 0.04 0.02 0.24 -0.04 2.79 3.05 3n6hA1 ASN 424 HD21 0.05 0.02 0.02 -0.04 7.03 7.08 3n6hA1 ASN 424 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.69 3n6hA1 ASP 425 H 0.03 0.17 -0.12 -0.55 8.40 7.93 3n6hA1 ASP 425 HA 0.05 0.25 0.37 -0.75 4.63 4.54 3n6hA1 ASP 425 HB2 0.05 0.03 -0.17 -0.04 2.71 2.58 3n6hA1 ASP 425 HB3 0.01 -0.05 -0.38 -0.04 2.70 2.25 3n6hA1 ALA 426 H 0.12 -0.08 -0.64 -0.55 8.40 7.25 3n6hA1 ALA 426 HA 0.17 0.15 0.55 -0.75 4.34 4.46 3n6hA1 ALA 426 HB3 0.32 -0.00 0.08 -0.04 1.41 1.77 3n6hA1 ILE 427 H 0.07 0.37 0.02 -0.55 8.25 8.16 3n6hA1 ILE 427 HA 0.03 0.02 0.36 -0.75 4.18 3.84 3n6hA1 ILE 427 HB 0.06 0.05 0.12 -0.04 1.89 2.08 3n6hA1 ILE 427 HG12 0.05 0.12 0.18 -0.04 1.49 1.81 3n6hA1 ILE 427 HG13 0.04 -0.07 0.07 -0.04 1.21 1.21 3n6hA1 ILE 427 HG23 0.04 -0.02 -0.04 -0.04 0.93 0.86 3n6hA1 ILE 427 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.85 3n6hA1 PRO 428 HA 0.40 0.01 0.35 -0.51 4.44 4.69 3n6hA1 PRO 428 HB2 0.13 0.06 -0.05 -0.04 2.28 2.38 3n6hA1 PRO 428 HB3 0.28 -0.04 -0.02 -0.04 2.02 2.20 3n6hA1 PRO 428 HG2 0.11 0.26 -0.44 -0.04 2.03 1.93 3n6hA1 PRO 428 HG3 0.12 -0.12 -0.09 -0.04 2.03 1.90 3n6hA1 PRO 428 HD2 0.04 0.37 -0.23 -0.04 3.68 3.82 3n6hA1 PRO 428 HD3 0.07 -0.04 0.05 -0.04 3.65 3.68 3n6hA1 GLN 430 HA 0.06 0.09 0.26 -0.75 4.36 4.02 3n6hA1 GLN 430 HB2 -0.48 0.06 -0.03 -0.04 2.15 1.65 3n6hA1 GLN 430 HB3 -0.18 -0.16 0.03 -0.04 2.02 1.67 3n6hA1 GLN 430 HG2 -0.04 0.25 0.22 -0.04 2.40 2.78 3n6hA1 GLN 430 HG3 -0.07 -0.13 0.08 -0.04 2.39 2.23 3n6hA1 GLN 430 HE21 0.31 0.27 0.08 -0.04 6.97 7.59 3n6hA1 GLN 430 HE22 0.17 0.31 0.02 -0.04 7.69 8.15 3n6hA1 PHE 431 H -0.12 0.41 -0.08 -0.55 8.34 8.00 3n6hA1 PHE 431 HA -0.05 0.01 0.48 -0.75 4.62 4.30 3n6hA1 PHE 431 HB2 -0.12 0.13 0.08 -0.04 3.15 3.21 3n6hA1 PHE 431 HB3 -0.16 0.15 0.07 -0.04 3.06 3.07 3n6hA1 PHE 431 HD2 -0.02 0.20 0.08 -0.04 7.28 7.50 3n6hA1 PHE 431 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 3n6hA1 PHE 431 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 3n6hA1 TYR 432 H 0.13 0.15 -0.25 -0.55 8.29 7.77 3n6hA1 TYR 432 HA -0.17 0.11 0.80 -0.75 4.56 4.55 3n6hA1 TYR 432 HB2 -0.16 0.06 -0.05 -0.04 3.06 2.87 3n6hA1 TYR 432 HB3 -0.41 -0.00 -0.15 -0.04 2.98 2.39 3n6hA1 TYR 432 HD2 -0.16 0.05 -0.07 -0.04 7.15 6.94 3n6hA1 TYR 432 HE2 -0.08 -0.04 -0.07 -0.04 6.85 6.62 3n6hA1 TYR 433 H 0.18 0.14 -0.21 -0.55 8.29 7.86 3n6hA1 TYR 433 HA 0.12 0.14 0.68 -0.75 4.56 4.76 3n6hA1 TYR 433 HB2 0.38 -0.02 0.07 -0.04 3.06 3.45 3n6hA1 TYR 433 HB3 0.23 0.03 -0.02 -0.04 2.98 3.17 3n6hA1 TYR 433 HD2 0.14 -0.00 -0.06 -0.04 7.15 7.19 3n6hA1 TYR 433 HE2 0.08 -0.02 -0.08 -0.04 6.85 6.78 3n6hA1 PRO 434 HA 0.06 0.06 0.71 -0.51 4.44 4.76 3n6hA1 PRO 434 HB2 0.07 -0.05 0.06 -0.04 2.28 2.32 3n6hA1 PRO 434 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 3n6hA1 PRO 434 HG2 0.04 -0.05 0.06 -0.04 2.03 2.04 3n6hA1 PRO 434 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 3n6hA1 PRO 434 HD2 0.11 0.03 0.13 -0.04 3.68 3.91 3n6hA1 PRO 434 HD3 0.05 0.24 -0.16 -0.04 3.65 3.74 3n6hA1 GLY 435 H 0.09 0.15 0.20 -0.55 8.43 8.32 3n6hA1 GLY 435 HA2 0.06 -0.05 0.33 -0.51 4.01 3.85 3n6hA1 GLY 435 HA3 0.07 0.06 0.51 -0.51 4.01 4.13 3n6hA1 TRP 436 H 0.33 0.38 -0.29 -0.55 7.97 7.85 3n6hA1 TRP 436 HA 0.02 -0.05 0.25 -0.75 4.62 4.08 3n6hA1 TRP 436 HB2 0.17 0.13 0.14 -0.04 3.23 3.63 3n6hA1 TRP 436 HB3 0.09 0.04 0.14 -0.04 3.23 3.46 3n6hA1 TRP 436 HD1 -0.00 -0.09 -0.03 -0.04 7.22 7.06 3n6hA1 TRP 436 HE1 -0.02 0.59 0.02 -0.04 10.20 10.75 3n6hA1 TRP 436 HE3 0.07 -0.03 -0.26 -0.04 7.59 7.33 3n6hA1 TRP 436 HZ2 0.08 0.07 -0.07 -0.04 7.44 7.48 3n6hA1 TRP 436 HZ3 0.10 -0.10 -0.11 -0.04 7.13 6.98 3n6hA1 TRP 436 HH2 0.20 0.03 -0.53 -0.04 7.19 6.84 3n6hA1 LYS 437 H -0.69 0.18 0.20 -0.55 8.42 7.56 3n6hA1 LYS 437 HA -0.24 0.11 0.88 -0.75 4.32 4.32 3n6hA1 LYS 437 HB2 -0.34 -0.02 0.02 -0.04 1.87 1.49 3n6hA1 LYS 437 HB3 -0.20 -0.05 0.10 -0.04 1.79 1.60 3n6hA1 LYS 437 HG2 -0.06 0.05 -0.08 -0.04 1.46 1.33 3n6hA1 LYS 437 HG3 -0.14 0.14 0.00 -0.04 1.46 1.43 3n6hA1 LYS 437 HD2 -0.12 -0.02 0.02 -0.04 1.69 1.53 3n6hA1 LYS 437 HD3 -0.06 -0.06 0.02 -0.04 1.68 1.54 3n6hA1 LYS 437 HE2 -0.09 -0.01 0.01 -0.04 2.99 2.87 3n6hA1 LYS 437 HE3 -0.05 -0.09 0.01 -0.04 2.99 2.82 3n6hA1 PHE 438 H -0.22 0.05 0.11 -0.55 8.34 7.73 3n6hA1 PHE 438 HA -0.71 0.21 0.49 -0.75 4.62 3.86 3n6hA1 PHE 438 HB2 0.12 0.15 0.09 -0.04 3.15 3.47 3n6hA1 PHE 438 HB3 -0.09 -0.12 0.14 -0.04 3.06 2.95 3n6hA1 PHE 438 HD2 0.06 0.18 -0.08 -0.04 7.28 7.40 3n6hA1 PHE 438 HE2 0.01 -0.01 -0.16 -0.04 7.38 7.18 3n6hA1 PHE 438 HZ -0.00 0.02 -0.06 -0.04 7.32 7.24 3n6hA1 ASP 439 H -0.51 0.43 0.15 -0.55 8.40 7.92 3n6hA1 ASP 439 HA -0.56 0.05 0.76 -0.75 4.63 4.13 3n6hA1 ASP 439 HB2 -0.35 0.09 0.02 -0.04 2.71 2.43 3n6hA1 ASP 439 HB3 -0.28 0.20 0.19 -0.04 2.70 2.77 3n6hA1 ARG 440 H -0.67 0.13 0.03 -0.55 8.46 7.40 3n6hA1 ARG 440 HA -0.53 0.13 0.24 -0.75 4.34 3.43 3n6hA1 ARG 440 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 3n6hA1 ARG 440 HB3 -0.21 -0.02 0.07 -0.04 1.80 1.60 3n6hA1 ARG 440 HG2 -0.18 -0.09 0.04 -0.04 1.67 1.40 3n6hA1 ARG 440 HG3 -0.08 0.09 -0.26 -0.04 1.67 1.37 3n6hA1 ARG 440 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 3n6hA1 ARG 440 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.07 3n6hA1 LYS 441 H -0.20 -0.01 -0.36 -0.55 8.42 7.29 3n6hA1 LYS 441 HA -0.01 0.26 0.87 -0.75 4.32 4.68 3n6hA1 LYS 441 HB2 -0.06 -0.08 0.04 -0.04 1.87 1.72 3n6hA1 LYS 441 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.85 3n6hA1 LYS 441 HG2 -0.03 0.02 -0.27 -0.04 1.46 1.14 3n6hA1 LYS 441 HG3 -0.03 -0.10 -0.02 -0.04 1.46 1.27 3n6hA1 LYS 441 HD2 0.02 -0.08 -0.01 -0.04 1.69 1.58 3n6hA1 LYS 441 HD3 0.03 -0.11 -0.07 -0.04 1.68 1.49 3n6hA1 LYS 441 HE2 0.04 0.05 -0.22 -0.04 2.99 2.82 3n6hA1 LYS 441 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 3n6hA1 ARG 442 H -0.11 0.55 -0.19 -0.55 8.46 8.15 3n6hA1 ARG 442 HA 0.04 0.07 0.80 -0.75 4.34 4.50 3n6hA1 ARG 442 HB2 -0.08 -0.21 -0.21 -0.04 1.90 1.35 3n6hA1 ARG 442 HB3 -0.10 0.09 0.06 -0.04 1.80 1.81 3n6hA1 ARG 442 HG2 -0.01 0.34 0.01 -0.04 1.67 1.97 3n6hA1 ARG 442 HG3 -0.00 -0.13 0.10 -0.04 1.67 1.60 3n6hA1 ARG 442 HD2 -0.05 0.00 -0.05 -0.04 3.22 3.08 3n6hA1 ARG 442 HD3 -0.05 -0.16 -0.02 -0.04 3.22 2.95 3n6hA1 PRO 443 HA 0.10 0.17 0.38 -0.51 4.44 4.59 3n6hA1 PRO 443 HB2 0.09 0.02 -0.40 -0.04 2.28 1.95 3n6hA1 PRO 443 HB3 0.10 -0.12 -0.76 -0.04 2.02 1.20 3n6hA1 PRO 443 HG2 0.19 -0.19 -0.16 -0.04 2.03 1.84 3n6hA1 PRO 443 HG3 0.29 -0.05 -0.09 -0.04 2.03 2.14 3n6hA1 PRO 443 HD2 0.09 0.04 0.14 -0.04 3.68 3.91 3n6hA1 PRO 443 HD3 0.17 0.18 0.06 -0.04 3.65 4.01 3n6hA1 ALA 444 H 0.08 0.41 0.28 -0.55 8.40 8.62 3n6hA1 ALA 444 HA 0.49 0.07 0.10 -0.75 4.34 4.25 3n6hA1 ALA 444 HB3 0.05 -0.02 0.15 -0.04 1.41 1.55 3n6hA1 VAL 446 HA 0.06 -0.18 0.27 -0.75 4.13 3.52 3n6hA1 VAL 446 HB 0.04 0.16 0.06 -0.04 2.12 2.33 3n6hA1 VAL 446 HG13 0.02 -0.04 -0.07 -0.04 0.97 0.84 3n6hA1 VAL 446 HG23 0.08 -0.04 -0.03 -0.04 0.95 0.93 3n6hA1 ARG 447 H -0.06 0.08 0.15 -0.55 8.46 8.07 3n6hA1 ARG 447 HA -0.16 0.18 1.08 -0.75 4.34 4.69 3n6hA1 ARG 447 HB2 -1.02 -0.04 0.05 -0.04 1.90 0.85 3n6hA1 ARG 447 HB3 -0.54 -0.05 -0.09 -0.04 1.80 1.08 3n6hA1 ARG 447 HG2 -0.03 0.28 -0.19 -0.04 1.67 1.69 3n6hA1 ARG 447 HG3 -0.10 -0.05 -0.02 -0.04 1.67 1.46 3n6hA1 ARG 447 HD2 -0.28 -0.06 0.05 -0.04 3.22 2.88 3n6hA1 ARG 447 HD3 -0.19 0.05 0.16 -0.04 3.22 3.19 3n6hA1 GLU 448 H -0.13 0.27 0.06 -0.55 8.60 8.26 3n6hA1 GLU 448 HA -0.05 0.18 0.27 -0.75 4.29 3.93 3n6hA1 GLU 448 HB2 -0.05 -0.00 0.01 -0.04 2.09 2.01 3n6hA1 GLU 448 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 3n6hA1 GLU 448 HG2 -0.02 0.04 -0.31 -0.04 2.34 2.01 3n6hA1 GLU 448 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.19