============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. HIS 16 0.900 30.075 47.944 25.042 -99.200 -91.000 HIS 25 0.900 24.990 37.157 31.452 -99.200 -91.000 TYR 28 0.840 33.190 46.319 29.172 -99.200 -91.000 PHE 29 1.000 29.352 39.452 24.346 -99.200 -91.000 HIS 42 0.900 38.264 30.928 -1.490 -99.200 -91.000 HIS 64 0.900 50.454 20.239 16.492 -99.200 -91.000 HIS 80 0.900 36.972 16.641 19.384 -99.200 -91.000 TYR 83 0.840 47.440 19.264 18.747 -99.200 -91.000 TRP 84 1.040 44.316 24.270 33.339 -99.200 -91.000 TRP6 84 1.020 44.755 22.253 34.518 -99.200 -91.000 PHE 86 1.000 37.190 16.791 32.504 -99.200 -91.000 PHE 106 1.000 38.122 22.912 -3.143 -99.200 -91.000 TYR 129 0.840 18.021 31.813 27.272 -99.200 -91.000 PHE 131 1.000 19.259 35.650 30.222 -99.200 -91.000 TYR 132 0.840 13.002 37.212 36.835 -99.200 -91.000 TYR 143 0.840 26.297 46.194 33.951 -99.200 -91.000 HIS 151 0.900 10.910 47.682 18.712 -99.200 -91.000 TRP 153 1.040 15.382 44.281 21.981 -99.200 -91.000 TRP6 153 1.020 14.963 43.046 23.955 -99.200 -91.000 TYR 154 0.840 17.139 47.753 18.785 -99.200 -91.000 TYR 177 0.840 15.028 41.095 17.982 -99.200 -91.000 PHE 179 1.000 12.479 36.227 19.502 -99.200 -91.000 PHE 182 1.000 8.400 35.593 23.727 -99.200 -91.000 PHE 189 1.000 14.077 38.046 41.479 -99.200 -91.000 HIS 204 0.900 0.127 39.903 30.294 -99.200 -91.000 PHE 205 1.000 3.681 37.993 25.183 -99.200 -91.000 TRP 218 1.040 13.880 25.803 41.431 -99.200 -91.000 TRP6 218 1.020 12.136 25.752 39.837 -99.200 -91.000 TYR 236 0.840 11.867 23.122 26.445 -99.200 -91.000 TYR 247 0.840 18.765 8.485 44.646 -99.200 -91.000 PHE 255 1.000 10.477 18.120 36.727 -99.200 -91.000 TRP 271 1.040 28.757 11.843 21.342 -99.200 -91.000 TRP6 271 1.020 26.609 11.451 20.451 -99.200 -91.000 HIS 275 0.900 25.916 6.280 32.203 -99.200 -91.000 HIS 289 0.900 28.764 28.302 19.906 -99.200 -91.000 PHE 290 1.000 29.208 24.944 25.991 -99.200 -91.000 TRP 291 1.040 27.077 18.613 22.673 -99.200 -91.000 TRP6 291 1.020 26.925 16.283 23.012 -99.200 -91.000 TRP 306 1.040 17.530 6.191 18.505 -99.200 -91.000 TRP6 306 1.020 19.112 5.670 20.183 -99.200 -91.000 TRP 310 1.040 19.935 19.015 18.408 -99.200 -91.000 TRP6 310 1.020 19.999 20.963 17.068 -99.200 -91.000 HIS 313 0.900 24.228 26.511 26.746 -99.200 -91.000 HIS 317 0.900 24.986 34.391 19.699 -99.200 -91.000 PHE 318 1.000 31.168 40.058 19.641 -99.200 -91.000 PHE 324 1.000 22.172 30.283 16.648 -99.200 -91.000 HIS 326 0.900 25.292 27.937 7.359 -99.200 -91.000 HIS 341 0.900 22.408 33.898 25.910 -99.200 -91.000 TRP 342 1.040 21.696 38.638 16.789 -99.200 -91.000 TRP6 342 1.020 23.922 39.399 17.036 -99.200 -91.000 TRP 344 1.040 19.304 39.190 26.107 -99.200 -91.000 TRP6 344 1.020 18.050 40.716 27.409 -99.200 -91.000 PHE 349 1.000 32.203 46.094 17.445 -99.200 -91.000 TYR 350 0.840 25.245 44.126 13.621 -99.200 -91.000 HIS 383 0.900 43.268 41.442 20.543 -99.200 -91.000 HIS 386 0.900 39.627 39.523 25.683 -99.200 -91.000 PHE 401 1.000 28.997 47.512 42.544 -99.200 -91.000 TYR 402 0.840 21.013 43.691 42.788 -99.200 -91.000 TYR 403 0.840 21.793 39.859 48.425 -99.200 -91.000 TRP 406 1.040 25.488 36.493 45.441 -99.200 -91.000 TRP6 406 1.020 26.221 35.265 43.550 -99.200 -91.000 PHE 408 1.000 27.264 28.673 41.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n6hB1 GLN 6 HA 0.09 -0.11 0.21 -0.75 4.36 3.79 3n6hB1 GLN 6 HB2 0.10 -0.02 0.02 -0.04 2.15 2.21 3n6hB1 GLN 6 HB3 0.34 0.08 -0.17 -0.04 2.02 2.24 3n6hB1 GLN 6 HG2 0.05 -0.04 0.04 -0.04 2.40 2.41 3n6hB1 GLN 6 HG3 0.05 0.07 0.02 -0.04 2.39 2.48 3n6hB1 GLN 6 HE21 0.15 -0.03 0.04 -0.04 6.97 7.09 3n6hB1 GLN 6 HE22 0.19 0.08 0.03 -0.04 7.69 7.95 3n6hB1 SER 7 H 0.09 0.07 0.08 -0.55 8.46 8.15 3n6hB1 SER 7 HA 0.03 0.09 0.66 -0.75 4.49 4.52 3n6hB1 SER 7 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 3n6hB1 SER 7 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.84 3n6hB1 VAL 8 H -0.04 0.10 0.14 -0.55 8.24 7.89 3n6hB1 VAL 8 HA -0.52 0.18 0.49 -0.75 4.13 3.53 3n6hB1 VAL 8 HB -0.08 -0.05 0.14 -0.04 2.12 2.09 3n6hB1 VAL 8 HG13 -0.16 0.01 -0.04 -0.04 0.97 0.74 3n6hB1 VAL 8 HG23 0.04 0.03 0.02 -0.04 0.95 1.00 3n6hB1 PRO 9 HA -0.14 -0.00 0.35 -0.51 4.44 4.14 3n6hB1 PRO 9 HB2 -0.18 -0.00 0.07 -0.04 2.28 2.12 3n6hB1 PRO 9 HB3 -0.08 -0.13 0.10 -0.04 2.02 1.86 3n6hB1 PRO 9 HG2 -0.46 0.08 0.12 -0.04 2.03 1.72 3n6hB1 PRO 9 HG3 -0.30 0.09 0.11 -0.04 2.03 1.89 3n6hB1 PRO 9 HD2 -1.06 0.04 0.21 -0.04 3.68 2.83 3n6hB1 PRO 9 HD3 -1.52 0.35 0.31 -0.04 3.65 2.75 3n6hB1 VAL 10 H -0.07 0.07 0.24 -0.55 8.24 7.93 3n6hB1 VAL 10 HA -0.06 0.21 0.82 -0.75 4.13 4.35 3n6hB1 VAL 10 HB -0.04 -0.09 0.07 -0.04 2.12 2.02 3n6hB1 VAL 10 HG13 -0.03 0.05 -0.38 -0.04 0.97 0.56 3n6hB1 VAL 10 HG23 -0.05 0.04 -0.13 -0.04 0.95 0.77 3n6hB1 ILE 11 H -0.03 0.63 0.20 -0.55 8.25 8.49 3n6hB1 ILE 11 HA -0.02 0.02 0.61 -0.75 4.18 4.04 3n6hB1 ILE 11 HB -0.02 0.04 0.17 -0.04 1.89 2.03 3n6hB1 ILE 11 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 3n6hB1 ILE 11 HG13 -0.03 -0.11 0.01 -0.04 1.21 1.05 3n6hB1 ILE 11 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.76 3n6hB1 ILE 11 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 3n6hB1 THR 12 H -0.02 0.79 0.58 -0.55 8.28 9.08 3n6hB1 THR 12 HA -0.03 0.13 0.88 -0.75 4.39 4.62 3n6hB1 THR 12 HB -0.02 -0.01 0.02 -0.04 4.32 4.26 3n6hB1 THR 12 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.05 3n6hB1 ASP 13 H -0.02 0.31 0.20 -0.55 8.40 8.35 3n6hB1 ASP 13 HA -0.02 0.20 0.60 -0.75 4.63 4.64 3n6hB1 ASP 13 HB2 -0.02 0.03 -0.30 -0.04 2.71 2.38 3n6hB1 ASP 13 HB3 -0.02 -0.06 0.02 -0.04 2.70 2.60 3n6hB1 LYS 15 HA -0.03 -0.08 0.30 -0.75 4.32 3.75 3n6hB1 LYS 15 HB2 -0.06 -0.00 -0.03 -0.04 1.87 1.74 3n6hB1 LYS 15 HB3 -0.04 -0.03 0.09 -0.04 1.79 1.77 3n6hB1 LYS 15 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 3n6hB1 LYS 15 HG3 -0.04 -0.06 -0.03 -0.04 1.46 1.29 3n6hB1 LYS 15 HD2 -0.04 -0.03 -0.09 -0.04 1.69 1.50 3n6hB1 LYS 15 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.54 3n6hB1 LYS 15 HE2 -0.02 0.00 -0.09 -0.04 2.99 2.84 3n6hB1 LYS 15 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.84 3n6hB1 VAL 16 H -0.05 0.15 0.11 -0.55 8.24 7.91 3n6hB1 VAL 16 HA -0.03 0.29 1.00 -0.75 4.13 4.64 3n6hB1 VAL 16 HB -0.02 -0.03 0.14 -0.04 2.12 2.16 3n6hB1 VAL 16 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 3n6hB1 VAL 16 HG23 -0.00 -0.01 -0.29 -0.04 0.95 0.61 3n6hB1 ILE 17 H -0.05 0.71 0.24 -0.55 8.25 8.59 3n6hB1 ILE 17 HA -0.20 0.25 1.02 -0.75 4.18 4.50 3n6hB1 ILE 17 HB -0.09 -0.07 0.05 -0.04 1.89 1.74 3n6hB1 ILE 17 HG12 -0.23 0.08 -0.26 -0.04 1.49 1.04 3n6hB1 ILE 17 HG13 -0.11 -0.06 -0.53 -0.04 1.21 0.47 3n6hB1 ILE 17 HG23 -0.32 0.01 -0.18 -0.04 0.93 0.40 3n6hB1 ILE 17 HD13 -0.11 -0.02 -0.16 -0.04 0.88 0.56 3n6hB1 PRO 18 HA -0.15 0.20 0.83 -0.51 4.44 4.81 3n6hB1 PRO 18 HB2 -1.52 0.04 -0.01 -0.04 2.28 0.76 3n6hB1 PRO 18 HB3 -0.29 -0.06 0.08 -0.04 2.02 1.72 3n6hB1 PRO 18 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 3n6hB1 PRO 18 HG3 -0.06 0.01 0.05 -0.04 2.03 1.98 3n6hB1 PRO 18 HD2 -0.10 0.14 0.31 -0.04 3.68 3.98 3n6hB1 PRO 18 HD3 -0.07 0.12 0.02 -0.04 3.65 3.68 3n6hB1 VAL 19 H -0.06 0.62 0.44 -0.55 8.24 8.69 3n6hB1 VAL 19 HA 0.04 0.24 0.70 -0.75 4.13 4.35 3n6hB1 VAL 19 HB -0.06 0.01 -0.05 -0.04 2.12 1.98 3n6hB1 VAL 19 HG13 -0.02 0.03 -0.32 -0.04 0.97 0.61 3n6hB1 VAL 19 HG23 0.10 -0.02 -0.16 -0.04 0.95 0.82 3n6hB1 ALA 20 H 0.00 0.44 0.29 -0.55 8.40 8.58 3n6hB1 ALA 20 HA -0.10 0.27 1.10 -0.75 4.34 4.85 3n6hB1 ALA 20 HB3 -0.17 -0.01 -0.06 -0.04 1.41 1.14 3n6hB1 GLY 21 H -0.66 0.62 0.33 -0.55 8.43 8.17 3n6hB1 GLY 21 HA2 -0.08 0.11 0.73 -0.51 4.01 4.26 3n6hB1 GLY 21 HA3 -0.49 -0.01 0.31 -0.51 4.01 3.31 3n6hB1 HIS 22 H 0.25 0.09 0.20 -0.55 8.41 8.40 3n6hB1 HIS 22 HA 0.03 0.41 1.05 -0.75 4.63 5.36 3n6hB1 HIS 22 HB2 0.08 -0.08 0.16 -0.04 3.26 3.39 3n6hB1 HIS 22 HB3 0.03 0.08 0.09 -0.04 3.20 3.36 3n6hB1 HIS 22 HD2 -0.10 0.09 0.08 -0.04 6.97 7.00 3n6hB1 HIS 22 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.64 3n6hB1 ASP 23 H 0.06 0.68 0.33 -0.55 8.40 8.92 3n6hB1 ASP 23 HA 0.12 0.13 0.78 -0.75 4.63 4.90 3n6hB1 ASP 23 HB2 0.29 -0.20 -0.33 -0.04 2.71 2.42 3n6hB1 ASP 23 HB3 0.09 0.30 -0.16 -0.04 2.70 2.89 3n6hB1 SER 24 H -0.05 0.04 0.04 -0.55 8.46 7.95 3n6hB1 SER 24 HA 0.01 0.17 0.66 -0.75 4.49 4.57 3n6hB1 SER 24 HB2 -0.44 -0.09 0.05 -0.04 3.95 3.43 3n6hB1 SER 24 HB3 -0.19 0.02 0.14 -0.04 3.93 3.86 3n6hB1 LEU 26 HA -0.55 0.09 0.21 -0.75 4.35 3.35 3n6hB1 LEU 26 HB2 -1.44 0.03 -0.02 -0.04 1.64 0.16 3n6hB1 LEU 26 HB3 -1.53 -0.01 0.04 -0.04 1.64 0.10 3n6hB1 LEU 26 HG -2.89 -0.01 -0.05 -0.04 1.64 -1.35 3n6hB1 LEU 26 HD13 -1.82 -0.00 -0.10 -0.04 0.93 -1.03 3n6hB1 LEU 26 HD23 -1.34 -0.01 -0.09 -0.04 0.89 -0.59 3n6hB1 ASN 28 HA 0.04 0.04 0.12 -0.75 4.76 4.20 3n6hB1 ASN 28 HB2 0.08 -0.08 0.10 -0.04 2.88 2.94 3n6hB1 ASN 28 HB3 0.15 -0.01 -0.03 -0.04 2.79 2.86 3n6hB1 ASN 28 HD21 0.19 -0.09 -0.26 -0.04 7.03 6.82 3n6hB1 ASN 28 HD22 0.17 0.14 -0.78 -0.04 7.74 7.23 3n6hB1 VAL 29 H 0.09 0.09 0.13 -0.55 8.24 7.99 3n6hB1 VAL 29 HA 0.21 0.23 0.51 -0.75 4.13 4.32 3n6hB1 VAL 29 HB 0.42 0.02 -0.04 -0.04 2.12 2.48 3n6hB1 VAL 29 HG13 0.09 0.00 0.11 -0.04 0.97 1.13 3n6hB1 VAL 29 HG23 0.16 -0.02 0.03 -0.04 0.95 1.08 3n6hB1 GLY 30 H 0.12 0.03 -0.27 -0.55 8.43 7.77 3n6hB1 GLY 30 HA2 -0.05 0.01 0.35 -0.51 4.01 3.80 3n6hB1 GLY 30 HA3 -0.06 -0.09 0.19 -0.51 4.01 3.54 3n6hB1 GLY 31 H 0.12 0.43 -0.45 -0.55 8.43 7.99 3n6hB1 GLY 31 HA2 -0.54 0.04 0.15 -0.51 4.01 3.15 3n6hB1 GLY 31 HA3 -0.25 0.20 0.70 -0.51 4.01 4.14 3n6hB1 ALA 32 H -0.13 0.69 0.27 -0.55 8.40 8.69 3n6hB1 ALA 32 HA -0.02 0.41 1.00 -0.75 4.34 4.97 3n6hB1 ALA 32 HB3 -0.04 -0.04 -0.06 -0.04 1.41 1.23 3n6hB1 HIS 33 H 0.10 0.85 0.22 -0.55 8.41 9.03 3n6hB1 HIS 33 HA -0.04 -0.22 0.36 -0.75 4.63 3.97 3n6hB1 HIS 33 HB2 -0.15 0.34 0.46 -0.04 3.26 3.87 3n6hB1 HIS 33 HB3 -0.09 0.00 0.03 -0.04 3.20 3.11 3n6hB1 HIS 33 HD2 -0.09 0.06 -0.07 -0.04 6.97 6.83 3n6hB1 HIS 33 HE1 -0.22 -0.15 -0.01 -0.04 7.75 7.33 3n6hB1 SER 34 H -0.00 -0.07 0.14 -0.55 8.46 7.98 3n6hB1 SER 34 HA -0.07 0.10 0.47 -0.75 4.49 4.24 3n6hB1 SER 34 HB2 -0.03 0.00 0.17 -0.04 3.95 4.06 3n6hB1 SER 34 HB3 -0.03 0.10 0.16 -0.04 3.93 4.12 3n6hB1 PRO 35 HA -0.51 0.26 0.66 -0.51 4.44 4.33 3n6hB1 PRO 35 HB2 -1.20 0.09 -0.14 -0.04 2.28 0.98 3n6hB1 PRO 35 HB3 -1.02 -0.02 -0.23 -0.04 2.02 0.71 3n6hB1 PRO 35 HG2 -0.59 0.01 0.01 -0.04 2.03 1.42 3n6hB1 PRO 35 HG3 -0.69 -0.07 -0.14 -0.04 2.03 1.08 3n6hB1 PRO 35 HD2 -0.36 0.04 0.20 -0.04 3.68 3.52 3n6hB1 PRO 35 HD3 -1.17 0.15 0.03 -0.04 3.65 2.62 3n6hB1 TYR 36 H -0.22 0.06 -0.27 -0.55 8.29 7.31 3n6hB1 TYR 36 HA -0.16 0.45 1.08 -0.75 4.56 5.17 3n6hB1 TYR 36 HB2 -0.17 -0.07 0.02 -0.04 3.06 2.80 3n6hB1 TYR 36 HB3 -0.23 0.01 -0.02 -0.04 2.98 2.70 3n6hB1 TYR 36 HD2 -0.35 0.06 -0.08 -0.04 7.15 6.75 3n6hB1 TYR 36 HE2 -0.33 -0.03 -0.06 -0.04 6.85 6.39 3n6hB1 PHE 37 H -0.01 0.32 0.06 -0.55 8.34 8.16 3n6hB1 PHE 37 HA -0.04 0.14 0.84 -0.75 4.62 4.81 3n6hB1 PHE 37 HB2 -0.07 -0.02 0.06 -0.04 3.15 3.08 3n6hB1 PHE 37 HB3 -0.07 0.07 -0.08 -0.04 3.06 2.94 3n6hB1 PHE 37 HD2 -0.05 0.11 -0.41 -0.04 7.28 6.88 3n6hB1 PHE 37 HE2 -0.28 0.05 -0.30 -0.04 7.38 6.81 3n6hB1 PHE 37 HZ -0.99 -0.01 -0.30 -0.04 7.32 5.98 3n6hB1 THR 38 H 0.13 0.14 0.17 -0.55 8.28 8.17 3n6hB1 THR 38 HA 0.03 0.33 1.17 -0.75 4.39 5.17 3n6hB1 THR 38 HB 0.28 -0.01 0.14 -0.04 4.32 4.69 3n6hB1 THR 38 HG23 -0.07 0.00 -0.16 -0.04 1.22 0.95 3n6hB1 ARG 39 H 0.17 0.75 0.43 -0.55 8.46 9.25 3n6hB1 ARG 39 HA 0.16 0.07 0.51 -0.75 4.34 4.32 3n6hB1 ARG 39 HB2 0.38 -0.07 -0.09 -0.04 1.90 2.08 3n6hB1 ARG 39 HB3 0.26 0.14 0.12 -0.04 1.80 2.27 3n6hB1 ARG 39 HG2 0.33 0.25 -0.33 -0.04 1.67 1.87 3n6hB1 ARG 39 HG3 0.48 -0.04 -0.39 -0.04 1.67 1.68 3n6hB1 ARG 39 HD2 0.40 -0.15 0.02 -0.04 3.22 3.45 3n6hB1 ARG 39 HD3 0.37 -0.10 -0.08 -0.04 3.22 3.37 3n6hB1 ASN 40 H 0.12 0.81 0.18 -0.55 8.53 9.09 3n6hB1 ASN 40 HA 0.01 0.17 0.93 -0.75 4.76 5.11 3n6hB1 ASN 40 HB2 0.05 0.07 -0.02 -0.04 2.88 2.94 3n6hB1 ASN 40 HB3 0.02 0.02 -0.18 -0.04 2.79 2.60 3n6hB1 ASN 40 HD21 0.05 -0.05 -0.23 -0.04 7.03 6.76 3n6hB1 ASN 40 HD22 0.05 0.66 0.02 -0.04 7.74 8.43 3n6hB1 ILE 41 H 0.00 0.57 0.16 -0.55 8.25 8.43 3n6hB1 ILE 41 HA 0.05 0.22 1.05 -0.75 4.18 4.75 3n6hB1 ILE 41 HB -0.01 0.04 0.11 -0.04 1.89 1.99 3n6hB1 ILE 41 HG12 0.02 0.08 -0.10 -0.04 1.49 1.45 3n6hB1 ILE 41 HG13 -0.02 -0.04 -0.06 -0.04 1.21 1.06 3n6hB1 ILE 41 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 3n6hB1 ILE 41 HD13 0.12 -0.01 -0.17 -0.04 0.88 0.78 3n6hB1 VAL 42 H 0.03 0.52 0.26 -0.55 8.24 8.50 3n6hB1 VAL 42 HA -0.00 0.35 0.95 -0.75 4.13 4.68 3n6hB1 VAL 42 HB 0.02 -0.10 0.02 -0.04 2.12 2.02 3n6hB1 VAL 42 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 3n6hB1 VAL 42 HG23 0.02 -0.00 -0.23 -0.04 0.95 0.69 3n6hB1 ILE 43 H -0.01 0.77 0.29 -0.55 8.25 8.74 3n6hB1 ILE 43 HA 0.00 0.20 1.13 -0.75 4.18 4.76 3n6hB1 ILE 43 HB -0.02 0.03 0.09 -0.04 1.89 1.95 3n6hB1 ILE 43 HG12 -0.01 -0.07 -0.08 -0.04 1.49 1.29 3n6hB1 ILE 43 HG13 -0.00 0.00 -0.26 -0.04 1.21 0.90 3n6hB1 ILE 43 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 3n6hB1 ILE 43 HD13 -0.03 0.01 -0.17 -0.04 0.88 0.65 3n6hB1 LEU 44 H 0.00 0.73 0.36 -0.55 8.37 8.91 3n6hB1 LEU 44 HA -0.01 0.41 1.19 -0.75 4.35 5.19 3n6hB1 LEU 44 HB2 0.00 -0.10 0.07 -0.04 1.64 1.58 3n6hB1 LEU 44 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.61 3n6hB1 LEU 44 HG 0.00 -0.04 -0.22 -0.04 1.64 1.34 3n6hB1 LEU 44 HD13 0.00 0.01 -0.25 -0.04 0.93 0.65 3n6hB1 LEU 44 HD23 -0.00 0.04 -0.18 -0.04 0.89 0.71 3n6hB1 THR 45 H -0.01 0.50 0.27 -0.55 8.28 8.49 3n6hB1 THR 45 HA 0.01 0.36 0.98 -0.75 4.39 4.99 3n6hB1 THR 45 HB -0.01 0.06 0.03 -0.04 4.32 4.35 3n6hB1 THR 45 HG23 -0.00 0.00 -0.16 -0.04 1.22 1.01 3n6hB1 ASP 46 H 0.02 0.41 0.24 -0.55 8.40 8.51 3n6hB1 ASP 46 HA -0.02 0.17 1.19 -0.75 4.63 5.21 3n6hB1 ASP 46 HB2 -0.03 -0.04 -0.02 -0.04 2.71 2.59 3n6hB1 ASP 46 HB3 -0.01 0.07 -0.12 -0.04 2.70 2.61 3n6hB1 ASN 47 H -0.03 0.51 0.32 -0.55 8.53 8.78 3n6hB1 ASN 47 HA -0.03 0.16 0.57 -0.75 4.76 4.71 3n6hB1 ASN 47 HB2 -0.03 0.03 0.17 -0.04 2.88 3.01 3n6hB1 ASN 47 HB3 -0.03 0.07 0.12 -0.04 2.79 2.91 3n6hB1 ASN 47 HD21 -0.04 0.05 -0.03 -0.04 7.03 6.97 3n6hB1 ASN 47 HD22 -0.03 0.02 0.01 -0.04 7.74 7.71 3n6hB1 SER 48 H -0.01 -0.01 -0.28 -0.55 8.46 7.61 3n6hB1 SER 48 HA -0.03 0.22 0.84 -0.75 4.49 4.77 3n6hB1 SER 48 HB2 0.08 0.08 0.13 -0.04 3.95 4.20 3n6hB1 SER 48 HB3 0.03 -0.01 0.06 -0.04 3.93 3.97 3n6hB1 GLY 49 H -0.07 0.25 -0.21 -0.55 8.43 7.86 3n6hB1 GLY 49 HA2 -0.08 0.07 0.26 -0.51 4.01 3.74 3n6hB1 GLY 49 HA3 -0.17 0.15 0.54 -0.51 4.01 4.02 3n6hB1 HIS 50 H -0.08 -0.10 -0.10 -0.55 8.41 7.59 3n6hB1 HIS 50 HA 0.00 0.19 0.77 -0.75 4.63 4.84 3n6hB1 HIS 50 HB2 0.01 -0.10 0.03 -0.04 3.26 3.15 3n6hB1 HIS 50 HB3 0.01 0.09 0.01 -0.04 3.20 3.27 3n6hB1 HIS 50 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 3n6hB1 HIS 50 HE1 0.08 0.04 -0.05 -0.04 7.75 7.77 3n6hB1 THR 51 H 0.10 0.19 0.20 -0.55 8.28 8.22 3n6hB1 THR 51 HA 0.03 0.38 1.12 -0.75 4.39 5.16 3n6hB1 THR 51 HB 0.03 -0.07 0.16 -0.04 4.32 4.41 3n6hB1 THR 51 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 3n6hB1 GLY 52 H 0.02 0.67 0.33 -0.55 8.43 8.91 3n6hB1 GLY 52 HA2 0.01 0.07 0.94 -0.51 4.01 4.52 3n6hB1 GLY 52 HA3 0.01 0.19 0.43 -0.51 4.01 4.13 3n6hB1 VAL 53 H 0.00 0.14 0.23 -0.55 8.24 8.07 3n6hB1 VAL 53 HA 0.01 0.43 1.26 -0.75 4.13 5.07 3n6hB1 VAL 53 HB 0.02 0.03 0.05 -0.04 2.12 2.18 3n6hB1 VAL 53 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 3n6hB1 VAL 53 HG23 0.02 -0.03 -0.05 -0.04 0.95 0.84 3n6hB1 GLY 54 H 0.02 0.64 0.42 -0.55 8.43 8.97 3n6hB1 GLY 54 HA2 0.03 0.08 0.64 -0.51 4.01 4.25 3n6hB1 GLY 54 HA3 0.02 0.33 0.50 -0.51 4.01 4.35 3n6hB1 GLU 55 H 0.08 0.29 0.20 -0.55 8.60 8.62 3n6hB1 GLU 55 HA 0.12 0.29 1.04 -0.75 4.29 4.99 3n6hB1 GLU 55 HB2 0.15 -0.09 -0.21 -0.04 2.09 1.90 3n6hB1 GLU 55 HB3 0.23 -0.01 -0.04 -0.04 1.99 2.12 3n6hB1 GLU 55 HG2 0.25 0.17 -0.11 -0.04 2.34 2.61 3n6hB1 GLU 55 HG3 0.24 0.07 -0.04 -0.04 2.34 2.57 3n6hB1 ALA 56 H 0.14 0.67 0.39 -0.55 8.40 9.05 3n6hB1 ALA 56 HA 0.21 0.14 0.88 -0.75 4.34 4.82 3n6hB1 ALA 56 HB3 0.06 -0.00 -0.02 -0.04 1.41 1.40 3n6hB1 PRO 57 HA 0.08 0.11 0.61 -0.51 4.44 4.73 3n6hB1 PRO 57 HB2 -0.02 0.04 0.03 -0.04 2.28 2.29 3n6hB1 PRO 57 HB3 0.03 0.01 0.15 -0.04 2.02 2.18 3n6hB1 PRO 57 HG2 -0.23 0.05 0.06 -0.04 2.03 1.87 3n6hB1 PRO 57 HG3 -0.03 0.01 0.06 -0.04 2.03 2.03 3n6hB1 PRO 57 HD2 -0.03 0.14 0.22 -0.04 3.68 3.97 3n6hB1 PRO 57 HD3 0.07 0.11 0.18 -0.04 3.65 3.98 3n6hB1 GLY 58 H 0.09 0.16 0.20 -0.55 8.43 8.33 3n6hB1 GLY 58 HA2 0.09 0.05 0.13 -0.51 4.01 3.77 3n6hB1 GLY 58 HA3 0.12 0.08 0.02 -0.51 4.01 3.72 3n6hB1 GLY 59 H 0.12 0.16 0.01 -0.55 8.43 8.17 3n6hB1 GLY 59 HA2 0.08 0.03 0.15 -0.51 4.01 3.76 3n6hB1 GLY 59 HA3 0.06 0.16 0.71 -0.51 4.01 4.43 3n6hB1 ALA 60 H 0.07 0.17 0.10 -0.55 8.40 8.19 3n6hB1 ALA 60 HA 0.07 0.13 0.32 -0.75 4.34 4.10 3n6hB1 ALA 60 HB3 0.07 0.04 0.08 -0.04 1.41 1.57 3n6hB1 THR 61 H 0.08 0.06 -0.17 -0.55 8.28 7.71 3n6hB1 THR 61 HA 0.14 0.12 0.29 -0.75 4.39 4.17 3n6hB1 THR 61 HB 0.06 -0.03 0.01 -0.04 4.32 4.33 3n6hB1 THR 61 HG23 0.16 0.03 -0.17 -0.04 1.22 1.20 3n6hB1 ILE 62 H 0.05 0.14 -0.26 -0.55 8.25 7.63 3n6hB1 ILE 62 HA 0.04 0.09 0.36 -0.75 4.18 3.92 3n6hB1 ILE 62 HB 0.03 0.12 -0.12 -0.04 1.89 1.88 3n6hB1 ILE 62 HG12 -0.01 0.14 0.04 -0.04 1.49 1.62 3n6hB1 ILE 62 HG13 0.01 -0.17 -0.04 -0.04 1.21 0.97 3n6hB1 ILE 62 HG23 0.02 0.00 -0.21 -0.04 0.93 0.70 3n6hB1 ILE 62 HD13 -0.02 0.05 -0.11 -0.04 0.88 0.77 3n6hB1 GLU 63 H 0.05 0.38 -0.32 -0.55 8.60 8.16 3n6hB1 GLU 63 HA 0.02 0.01 0.29 -0.75 4.29 3.86 3n6hB1 GLU 63 HB2 0.03 0.06 0.01 -0.04 2.09 2.14 3n6hB1 GLU 63 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 3n6hB1 GLU 63 HG2 0.01 -0.02 -0.13 -0.04 2.34 2.16 3n6hB1 GLU 63 HG3 -0.01 -0.02 -0.09 -0.04 2.34 2.18 3n6hB1 ASN 64 H 0.05 0.88 -0.02 -0.55 8.53 8.89 3n6hB1 ASN 64 HA 0.04 -0.01 0.48 -0.75 4.76 4.51 3n6hB1 ASN 64 HB2 0.07 0.08 0.06 -0.04 2.88 3.05 3n6hB1 ASN 64 HB3 0.04 -0.03 0.02 -0.04 2.79 2.77 3n6hB1 ASN 64 HD21 0.05 -0.09 -0.07 -0.04 7.03 6.88 3n6hB1 ASN 64 HD22 0.06 -0.01 -0.10 -0.04 7.74 7.65 3n6hB1 ALA 65 H 0.06 0.47 -0.26 -0.55 8.40 8.12 3n6hB1 ALA 65 HA 0.08 0.05 0.41 -0.75 4.34 4.12 3n6hB1 ALA 65 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 3n6hB1 LEU 66 H 0.04 0.52 -0.15 -0.55 8.37 8.23 3n6hB1 LEU 66 HA 0.05 0.05 0.29 -0.75 4.35 3.98 3n6hB1 LEU 66 HB2 0.02 0.12 0.10 -0.04 1.64 1.84 3n6hB1 LEU 66 HB3 0.02 -0.03 -0.12 -0.04 1.64 1.47 3n6hB1 LEU 66 HG 0.03 0.08 0.00 -0.04 1.64 1.71 3n6hB1 LEU 66 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.68 3n6hB1 LEU 66 HD23 0.02 0.04 -0.10 -0.04 0.89 0.81 3n6hB1 THR 67 H 0.03 0.61 -0.06 -0.55 8.28 8.32 3n6hB1 THR 67 HA 0.01 -0.01 0.44 -0.75 4.39 4.07 3n6hB1 THR 67 HB 0.02 0.07 0.15 -0.04 4.32 4.52 3n6hB1 THR 67 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 3n6hB1 GLU 68 H 0.06 0.57 -0.28 -0.55 8.60 8.40 3n6hB1 GLU 68 HA 0.04 -0.04 0.36 -0.75 4.29 3.90 3n6hB1 GLU 68 HB2 0.07 -0.01 0.11 -0.04 2.09 2.22 3n6hB1 GLU 68 HB3 0.13 0.21 0.07 -0.04 1.99 2.36 3n6hB1 GLU 68 HG2 0.14 -0.01 -0.01 -0.04 2.34 2.41 3n6hB1 GLU 68 HG3 0.09 -0.09 0.04 -0.04 2.34 2.33 3n6hB1 ALA 69 H 0.09 0.32 -0.65 -0.55 8.40 7.62 3n6hB1 ALA 69 HA 0.14 0.08 0.44 -0.75 4.34 4.25 3n6hB1 ALA 69 HB3 0.17 0.03 -0.04 -0.04 1.41 1.53 3n6hB1 ILE 70 H 0.01 0.42 -0.22 -0.55 8.25 7.91 3n6hB1 ILE 70 HA -0.01 -0.04 0.27 -0.75 4.18 3.64 3n6hB1 ILE 70 HB -0.04 0.15 0.16 -0.04 1.89 2.11 3n6hB1 ILE 70 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.38 3n6hB1 ILE 70 HG13 -0.00 0.20 0.13 -0.04 1.21 1.49 3n6hB1 ILE 70 HG23 -0.04 -0.04 -0.08 -0.04 0.93 0.73 3n6hB1 ILE 70 HD13 -0.02 -0.03 0.07 -0.04 0.88 0.86 3n6hB1 PRO 71 HA -0.18 0.04 0.38 -0.51 4.44 4.17 3n6hB1 PRO 71 HB2 -0.71 0.06 -0.09 -0.04 2.28 1.50 3n6hB1 PRO 71 HB3 -0.27 -0.04 0.09 -0.04 2.02 1.76 3n6hB1 PRO 71 HG2 -0.20 0.07 0.01 -0.04 2.03 1.87 3n6hB1 PRO 71 HG3 -0.14 -0.04 0.03 -0.04 2.03 1.84 3n6hB1 PRO 71 HD2 -0.12 0.38 -0.41 -0.04 3.68 3.49 3n6hB1 PRO 71 HD3 -0.08 0.13 0.02 -0.04 3.65 3.68 3n6hB1 HIS 72 H -0.14 0.60 -0.52 -0.55 8.41 7.81 3n6hB1 HIS 72 HA -0.10 0.14 0.84 -0.75 4.63 4.76 3n6hB1 HIS 72 HB2 -0.26 0.08 0.04 -0.04 3.26 3.08 3n6hB1 HIS 72 HB3 -0.10 -0.07 0.14 -0.04 3.20 3.13 3n6hB1 HIS 72 HD2 -0.76 0.26 0.04 -0.04 6.97 6.46 3n6hB1 HIS 72 HE1 -0.17 -0.07 -0.04 -0.04 7.75 7.43 3n6hB1 VAL 73 H -0.04 0.29 -0.11 -0.55 8.24 7.83 3n6hB1 VAL 73 HA 0.03 0.10 0.73 -0.75 4.13 4.23 3n6hB1 VAL 73 HB 0.01 0.02 0.02 -0.04 2.12 2.13 3n6hB1 VAL 73 HG13 0.01 -0.04 -0.17 -0.04 0.97 0.73 3n6hB1 VAL 73 HG23 0.07 0.05 -0.27 -0.04 0.95 0.76 3n6hB1 VAL 74 H -0.04 0.66 0.26 -0.55 8.24 8.57 3n6hB1 VAL 74 HA -0.03 -0.06 0.35 -0.75 4.13 3.65 3n6hB1 VAL 74 HB -0.06 0.05 0.05 -0.04 2.12 2.13 3n6hB1 VAL 74 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 3n6hB1 VAL 74 HG23 -0.03 -0.02 -0.05 -0.04 0.95 0.80 3n6hB1 GLY 75 H -0.03 0.61 0.27 -0.55 8.43 8.73 3n6hB1 GLY 75 HA2 -0.03 -0.04 0.33 -0.51 4.01 3.76 3n6hB1 GLY 75 HA3 -0.03 0.09 0.51 -0.51 4.01 4.07 3n6hB1 ARG 76 H -0.02 0.25 -0.01 -0.55 8.46 8.12 3n6hB1 ARG 76 HA -0.01 0.19 0.79 -0.75 4.34 4.56 3n6hB1 ARG 76 HB2 -0.00 0.12 -0.03 -0.04 1.90 1.95 3n6hB1 ARG 76 HB3 0.00 -0.02 -0.05 -0.04 1.80 1.69 3n6hB1 ARG 76 HG2 0.00 -0.05 -0.26 -0.04 1.67 1.33 3n6hB1 ARG 76 HG3 -0.01 0.11 -0.58 -0.04 1.67 1.15 3n6hB1 ARG 76 HD2 0.03 0.03 -0.38 -0.04 3.22 2.86 3n6hB1 ARG 76 HD3 0.03 0.03 -0.15 -0.04 3.22 3.08 3n6hB1 PRO 77 HA -0.05 0.18 0.71 -0.51 4.44 4.77 3n6hB1 PRO 77 HB2 -0.04 -0.17 0.03 -0.04 2.28 2.06 3n6hB1 PRO 77 HB3 -0.04 0.10 0.08 -0.04 2.02 2.11 3n6hB1 PRO 77 HG2 -0.01 -0.05 0.10 -0.04 2.03 2.03 3n6hB1 PRO 77 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 3n6hB1 PRO 77 HD2 -0.01 0.12 0.23 -0.04 3.68 3.98 3n6hB1 PRO 77 HD3 -0.02 0.20 0.19 -0.04 3.65 3.98 3n6hB1 ILE 78 H -0.08 0.68 0.31 -0.55 8.25 8.62 3n6hB1 ILE 78 HA -0.03 0.07 0.43 -0.75 4.18 3.90 3n6hB1 ILE 78 HB -0.10 0.09 0.16 -0.04 1.89 1.99 3n6hB1 ILE 78 HG12 -0.01 0.02 0.03 -0.04 1.49 1.49 3n6hB1 ILE 78 HG13 -0.03 -0.01 0.07 -0.04 1.21 1.20 3n6hB1 ILE 78 HG23 -0.19 -0.01 -0.09 -0.04 0.93 0.59 3n6hB1 ILE 78 HD13 -0.03 -0.06 0.02 -0.04 0.88 0.76 3n6hB1 SER 79 H -0.05 0.06 -0.39 -0.55 8.46 7.54 3n6hB1 SER 79 HA 0.02 0.08 0.33 -0.75 4.49 4.16 3n6hB1 SER 79 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.89 3n6hB1 SER 79 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.86 3n6hB1 ILE 80 H -0.00 0.45 -0.43 -0.55 8.25 7.72 3n6hB1 ILE 80 HA 0.01 0.12 0.72 -0.75 4.18 4.28 3n6hB1 ILE 80 HB 0.02 -0.11 0.14 -0.04 1.89 1.90 3n6hB1 ILE 80 HG12 0.00 0.12 0.04 -0.04 1.49 1.61 3n6hB1 ILE 80 HG13 0.01 0.03 -0.03 -0.04 1.21 1.18 3n6hB1 ILE 80 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 3n6hB1 ILE 80 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 3n6hB1 LEU 81 H 0.01 0.45 -0.42 -0.55 8.37 7.87 3n6hB1 LEU 81 HA 0.01 0.06 0.41 -0.75 4.35 4.07 3n6hB1 LEU 81 HB2 0.01 0.26 0.11 -0.04 1.64 1.98 3n6hB1 LEU 81 HB3 0.02 -0.08 0.10 -0.04 1.64 1.64 3n6hB1 LEU 81 HG 0.01 -0.05 -0.02 -0.04 1.64 1.54 3n6hB1 LEU 81 HD13 0.01 0.02 -0.13 -0.04 0.93 0.79 3n6hB1 LEU 81 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.64 3n6hB1 ASN 82 H 0.02 0.17 -0.11 -0.55 8.53 8.06 3n6hB1 ASN 82 HA 0.04 0.06 0.37 -0.75 4.76 4.47 3n6hB1 ASN 82 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 3n6hB1 ASN 82 HB3 0.03 0.03 -0.02 -0.04 2.79 2.78 3n6hB1 ASN 82 HD21 0.01 0.06 0.02 -0.04 7.03 7.09 3n6hB1 ASN 82 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 3n6hB1 LYS 83 H 0.02 0.08 -0.22 -0.55 8.42 7.75 3n6hB1 LYS 83 HA 0.03 0.04 0.50 -0.75 4.32 4.14 3n6hB1 LYS 83 HB2 0.02 -0.05 0.08 -0.04 1.87 1.88 3n6hB1 LYS 83 HB3 0.02 0.08 0.10 -0.04 1.79 1.95 3n6hB1 LYS 83 HG2 0.03 0.07 -0.15 -0.04 1.46 1.38 3n6hB1 LYS 83 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 3n6hB1 LYS 83 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3n6hB1 LYS 83 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 3n6hB1 LYS 83 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 3n6hB1 LYS 83 HE3 0.03 0.05 -0.03 -0.04 2.99 3.00 3n6hB1 ILE 84 H 0.03 0.59 -0.15 -0.55 8.25 8.17 3n6hB1 ILE 84 HA 0.06 0.06 0.37 -0.75 4.18 3.92 3n6hB1 ILE 84 HB 0.03 0.03 0.15 -0.04 1.89 2.05 3n6hB1 ILE 84 HG12 0.04 0.04 -0.01 -0.04 1.49 1.52 3n6hB1 ILE 84 HG13 0.03 0.08 0.01 -0.04 1.21 1.29 3n6hB1 ILE 84 HG23 0.05 0.03 -0.07 -0.04 0.93 0.90 3n6hB1 ILE 84 HD13 0.01 -0.02 -0.18 -0.04 0.88 0.65 3n6hB1 VAL 85 H 0.03 0.54 0.03 -0.55 8.24 8.29 3n6hB1 VAL 85 HA -0.03 0.03 0.40 -0.75 4.13 3.78 3n6hB1 VAL 85 HB 0.04 0.04 0.13 -0.04 2.12 2.29 3n6hB1 VAL 85 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 3n6hB1 VAL 85 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 3n6hB1 ASN 86 H 0.05 0.46 -0.26 -0.55 8.53 8.24 3n6hB1 ASN 86 HA 0.18 0.02 0.43 -0.75 4.76 4.64 3n6hB1 ASN 86 HB2 0.07 0.02 0.10 -0.04 2.88 3.03 3n6hB1 ASN 86 HB3 0.04 0.00 0.09 -0.04 2.79 2.89 3n6hB1 ASN 86 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 3n6hB1 ASN 86 HD22 0.09 -0.00 0.01 -0.04 7.74 7.79 3n6hB1 ASP 87 H 0.04 0.65 -0.14 -0.55 8.40 8.40 3n6hB1 ASP 87 HA -0.00 -0.06 0.40 -0.75 4.63 4.21 3n6hB1 ASP 87 HB2 0.09 0.30 0.22 -0.04 2.71 3.29 3n6hB1 ASP 87 HB3 0.16 -0.09 0.13 -0.04 2.70 2.85 3n6hB1 HIS 89 HA -0.04 -0.12 0.25 -0.75 4.63 3.97 3n6hB1 HIS 89 HB2 -0.02 0.14 0.12 -0.04 3.26 3.46 3n6hB1 HIS 89 HB3 -0.02 -0.09 -0.07 -0.04 3.20 2.98 3n6hB1 HIS 89 HD2 0.03 -0.02 -0.10 -0.04 6.97 6.83 3n6hB1 HIS 89 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.66 3n6hB1 ASN 90 H -0.06 0.33 -2.50 -0.55 8.53 5.75 3n6hB1 ASN 90 HA -0.03 -0.00 0.41 -0.75 4.76 4.38 3n6hB1 ASN 90 HB2 -0.08 0.17 0.17 -0.04 2.88 3.11 3n6hB1 ASN 90 HB3 -0.07 -0.16 0.02 -0.04 2.79 2.54 3n6hB1 ASN 90 HD21 -0.00 -0.08 -0.05 -0.04 7.03 6.85 3n6hB1 ASN 90 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 3n6hB1 GLY 91 H -0.45 0.39 0.20 -0.55 8.43 8.03 3n6hB1 GLY 91 HA2 -0.30 0.03 0.23 -0.51 4.01 3.46 3n6hB1 GLY 91 HA3 -0.14 0.13 0.54 -0.51 4.01 4.02 3n6hB1 TYR 92 H -0.32 0.18 -0.13 -0.55 8.29 7.47 3n6hB1 TYR 92 HA -0.12 0.02 0.17 -0.75 4.56 3.87 3n6hB1 TYR 92 HB2 -0.12 0.11 0.22 -0.04 3.06 3.23 3n6hB1 TYR 92 HB3 -0.28 -0.05 0.07 -0.04 2.98 2.68 3n6hB1 TYR 92 HD2 -0.23 -0.00 -0.09 -0.04 7.15 6.79 3n6hB1 TYR 92 HE2 -0.08 0.01 -0.13 -0.04 6.85 6.60 3n6hB1 TRP 105 HA 0.05 0.00 0.14 -0.75 4.62 4.05 3n6hB1 TRP 105 HB2 0.03 0.05 0.05 -0.04 3.23 3.31 3n6hB1 TRP 105 HB3 0.02 -0.08 -0.02 -0.04 3.23 3.11 3n6hB1 TRP 105 HD1 0.02 -0.05 0.00 -0.04 7.22 7.15 3n6hB1 TRP 105 HE1 0.02 0.00 0.02 -0.04 10.20 10.19 3n6hB1 TRP 105 HE3 0.05 0.02 -0.01 -0.04 7.59 7.62 3n6hB1 TRP 105 HZ2 0.02 0.00 0.02 -0.04 7.44 7.44 3n6hB1 TRP 105 HZ3 0.05 0.00 -0.02 -0.04 7.13 7.13 3n6hB1 TRP 105 HH2 0.03 0.00 0.01 -0.04 7.19 7.19 3n6hB1 THR 106 H 0.15 0.44 0.15 -0.55 8.28 8.46 3n6hB1 THR 106 HA -0.02 0.09 0.15 -0.75 4.39 3.84 3n6hB1 THR 106 HB -0.27 0.15 0.07 -0.04 4.32 4.24 3n6hB1 THR 106 HG23 -0.20 -0.12 -0.06 -0.04 1.22 0.81 3n6hB1 PHE 107 H -0.41 0.19 0.15 -0.55 8.34 7.71 3n6hB1 PHE 107 HA 0.01 0.18 0.35 -0.75 4.62 4.40 3n6hB1 PHE 107 HB2 -0.03 0.04 0.01 -0.04 3.15 3.13 3n6hB1 PHE 107 HB3 -0.01 0.09 0.10 -0.04 3.06 3.20 3n6hB1 PHE 107 HD2 -0.01 -0.02 0.04 -0.04 7.28 7.24 3n6hB1 PHE 107 HE2 -0.03 0.03 0.02 -0.04 7.38 7.36 3n6hB1 PHE 107 HZ -0.03 0.02 0.02 -0.04 7.32 7.29 3n6hB1 GLU 108 H -0.15 0.05 -0.06 -0.55 8.60 7.89 3n6hB1 GLU 108 HA 0.01 0.19 0.42 -0.75 4.29 4.16 3n6hB1 GLU 108 HB2 -0.07 -0.01 0.10 -0.04 2.09 2.07 3n6hB1 GLU 108 HB3 -0.06 -0.02 0.04 -0.04 1.99 1.90 3n6hB1 GLU 108 HG2 0.17 -0.00 -0.04 -0.04 2.34 2.43 3n6hB1 GLU 108 HG3 0.15 0.08 0.08 -0.04 2.34 2.62 3n6hB1 LEU 109 H -0.04 0.07 -0.30 -0.55 8.37 7.55 3n6hB1 LEU 109 HA -0.06 0.12 0.49 -0.75 4.35 4.15 3n6hB1 LEU 109 HB2 -0.01 0.08 -0.02 -0.04 1.64 1.65 3n6hB1 LEU 109 HB3 0.00 -0.02 -0.07 -0.04 1.64 1.51 3n6hB1 LEU 109 HG -0.07 -0.08 -0.05 -0.04 1.64 1.40 3n6hB1 LEU 109 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.77 3n6hB1 LEU 109 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 3n6hB1 ARG 110 H 0.04 0.38 -0.14 -0.55 8.46 8.20 3n6hB1 ARG 110 HA 0.04 0.05 0.48 -0.75 4.34 4.15 3n6hB1 ARG 110 HB2 0.09 0.09 0.16 -0.04 1.90 2.20 3n6hB1 ARG 110 HB3 0.06 0.06 -0.05 -0.04 1.80 1.83 3n6hB1 ARG 110 HG2 0.07 -0.03 0.05 -0.04 1.67 1.72 3n6hB1 ARG 110 HG3 0.11 0.03 0.07 -0.04 1.67 1.83 3n6hB1 ARG 110 HD2 0.07 -0.00 0.03 -0.04 3.22 3.28 3n6hB1 ARG 110 HD3 0.07 0.01 -0.00 -0.04 3.22 3.25 3n6hB1 VAL 111 H 0.02 0.26 -0.27 -0.55 8.24 7.69 3n6hB1 VAL 111 HA 0.05 0.07 0.39 -0.75 4.13 3.89 3n6hB1 VAL 111 HB -0.02 0.11 0.11 -0.04 2.12 2.28 3n6hB1 VAL 111 HG13 0.08 0.02 -0.24 -0.04 0.97 0.79 3n6hB1 VAL 111 HG23 0.07 0.05 0.08 -0.04 0.95 1.10 3n6hB1 ASN 112 H -0.08 0.22 -0.19 -0.55 8.53 7.93 3n6hB1 ASN 112 HA -0.11 0.47 0.68 -0.75 4.76 5.04 3n6hB1 ASN 112 HB2 -0.09 0.12 0.17 -0.04 2.88 3.04 3n6hB1 ASN 112 HB3 -0.12 -0.09 0.08 -0.04 2.79 2.62 3n6hB1 ASN 112 HD21 -1.73 -0.14 -0.07 -0.04 7.03 5.04 3n6hB1 ASN 112 HD22 -0.50 0.81 0.12 -0.04 7.74 8.13 3n6hB1 ALA 113 H -0.02 0.43 -0.18 -0.55 8.40 8.08 3n6hB1 ALA 113 HA 0.01 -0.00 0.45 -0.75 4.34 4.05 3n6hB1 ALA 113 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 3n6hB1 VAL 114 H -0.04 0.56 -0.12 -0.55 8.24 8.09 3n6hB1 VAL 114 HA -0.08 0.04 0.28 -0.75 4.13 3.62 3n6hB1 VAL 114 HB -0.15 0.05 0.16 -0.04 2.12 2.14 3n6hB1 VAL 114 HG13 -0.57 -0.02 -0.04 -0.04 0.97 0.30 3n6hB1 VAL 114 HG23 -0.22 0.10 0.04 -0.04 0.95 0.83 3n6hB1 ALA 115 H -0.01 0.54 -0.35 -0.55 8.40 8.04 3n6hB1 ALA 115 HA 0.02 -0.13 0.45 -0.75 4.34 3.92 3n6hB1 ALA 115 HB3 0.02 0.05 0.18 -0.04 1.41 1.62 3n6hB1 ALA 116 H 0.01 0.53 -0.10 -0.55 8.40 8.29 3n6hB1 ALA 116 HA 0.02 -0.08 0.42 -0.75 4.34 3.95 3n6hB1 ALA 116 HB3 0.04 0.06 -0.13 -0.04 1.41 1.34 3n6hB1 LEU 117 H 0.00 0.53 -0.27 -0.55 8.37 8.08 3n6hB1 LEU 117 HA 0.01 0.01 0.30 -0.75 4.35 3.91 3n6hB1 LEU 117 HB2 0.01 0.00 -0.03 -0.04 1.64 1.58 3n6hB1 LEU 117 HB3 -0.01 0.15 0.07 -0.04 1.64 1.81 3n6hB1 LEU 117 HG 0.00 -0.05 -0.42 -0.04 1.64 1.14 3n6hB1 LEU 117 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 3n6hB1 LEU 117 HD23 0.02 0.02 -0.16 -0.04 0.89 0.74 3n6hB1 GLU 118 H -0.01 0.62 -0.10 -0.55 8.60 8.57 3n6hB1 GLU 118 HA 0.00 0.02 0.37 -0.75 4.29 3.94 3n6hB1 GLU 118 HB2 0.00 0.18 0.17 -0.04 2.09 2.40 3n6hB1 GLU 118 HB3 0.02 0.01 0.22 -0.04 1.99 2.19 3n6hB1 GLU 118 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.24 3n6hB1 GLU 118 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 3n6hB1 ALA 119 H -0.00 0.64 -0.13 -0.55 8.40 8.36 3n6hB1 ALA 119 HA -0.01 -0.04 0.44 -0.75 4.34 3.97 3n6hB1 ALA 119 HB3 -0.01 0.02 0.18 -0.04 1.41 1.57 3n6hB1 ALA 120 H 0.00 0.49 -0.26 -0.55 8.40 8.09 3n6hB1 ALA 120 HA -0.00 -0.03 0.13 -0.75 4.34 3.68 3n6hB1 ALA 120 HB3 0.01 0.04 -0.18 -0.04 1.41 1.24 3n6hB1 LEU 121 H -0.00 0.45 -0.37 -0.55 8.37 7.90 3n6hB1 LEU 121 HA -0.00 -0.01 0.55 -0.75 4.35 4.14 3n6hB1 LEU 121 HB2 0.00 0.10 0.14 -0.04 1.64 1.84 3n6hB1 LEU 121 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 3n6hB1 LEU 121 HG 0.00 0.13 -0.05 -0.04 1.64 1.69 3n6hB1 LEU 121 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 3n6hB1 LEU 121 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 3n6hB1 LEU 122 H -0.01 0.68 0.10 -0.55 8.37 8.59 3n6hB1 LEU 122 HA -0.01 0.04 0.47 -0.75 4.35 4.10 3n6hB1 LEU 122 HB2 -0.03 0.07 0.20 -0.04 1.64 1.84 3n6hB1 LEU 122 HB3 -0.04 -0.05 0.00 -0.04 1.64 1.51 3n6hB1 LEU 122 HG 0.00 0.09 0.05 -0.04 1.64 1.75 3n6hB1 LEU 122 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.74 3n6hB1 LEU 122 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 3n6hB1 ASP 123 H -0.03 0.66 -0.18 -0.55 8.40 8.31 3n6hB1 ASP 123 HA -0.07 -0.21 0.58 -0.75 4.63 4.17 3n6hB1 ASP 123 HB2 -0.03 0.27 0.21 -0.04 2.71 3.12 3n6hB1 ASP 123 HB3 -0.02 0.13 0.23 -0.04 2.70 3.00 3n6hB1 LEU 124 H -0.01 0.38 -0.15 -0.55 8.37 8.04 3n6hB1 LEU 124 HA -0.02 -0.04 0.22 -0.75 4.35 3.77 3n6hB1 LEU 124 HB2 -0.00 0.22 0.19 -0.04 1.64 2.02 3n6hB1 LEU 124 HB3 -0.00 -0.11 0.09 -0.04 1.64 1.58 3n6hB1 LEU 124 HG 0.01 0.15 0.06 -0.04 1.64 1.81 3n6hB1 LEU 124 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 3n6hB1 LEU 124 HD23 0.05 -0.02 -0.27 -0.04 0.89 0.61 3n6hB1 GLY 126 HA2 -0.04 -0.05 0.31 -0.51 4.01 3.73 3n6hB1 GLY 126 HA3 -0.06 -0.09 0.32 -0.51 4.01 3.67 3n6hB1 GLN 127 H -0.05 0.58 -0.82 -0.55 8.47 7.63 3n6hB1 GLN 127 HA -0.09 -0.01 0.44 -0.75 4.36 3.94 3n6hB1 GLN 127 HB2 -0.19 0.06 0.12 -0.04 2.15 2.09 3n6hB1 GLN 127 HB3 -0.34 -0.06 -0.01 -0.04 2.02 1.57 3n6hB1 GLN 127 HG2 -0.06 -0.02 -0.14 -0.04 2.40 2.14 3n6hB1 GLN 127 HG3 -0.06 0.19 -0.07 -0.04 2.39 2.40 3n6hB1 GLN 127 HE21 0.02 0.50 0.02 -0.04 6.97 7.47 3n6hB1 GLN 127 HE22 -0.02 -0.12 -0.10 -0.04 7.69 7.40 3n6hB1 PHE 128 H 0.05 0.67 0.37 -0.55 8.34 8.88 3n6hB1 PHE 128 HA -0.11 0.01 0.45 -0.75 4.62 4.21 3n6hB1 PHE 128 HB2 -0.06 -0.04 0.16 -0.04 3.15 3.17 3n6hB1 PHE 128 HB3 -0.05 0.03 0.05 -0.04 3.06 3.05 3n6hB1 PHE 128 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.20 3n6hB1 PHE 128 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.26 3n6hB1 PHE 128 HZ 0.00 0.04 -0.22 -0.04 7.32 7.09 3n6hB1 LEU 129 H -0.04 0.13 -0.33 -0.55 8.37 7.59 3n6hB1 LEU 129 HA -0.33 0.11 0.58 -0.75 4.35 3.95 3n6hB1 LEU 129 HB2 -0.06 0.06 0.02 -0.04 1.64 1.62 3n6hB1 LEU 129 HB3 -0.10 0.00 0.06 -0.04 1.64 1.56 3n6hB1 LEU 129 HG -0.00 -0.06 -0.10 -0.04 1.64 1.44 3n6hB1 LEU 129 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 3n6hB1 LEU 129 HD23 -0.19 0.00 -0.07 -0.04 0.89 0.59 3n6hB1 GLY 130 H -0.10 0.33 -0.42 -0.55 8.43 7.69 3n6hB1 GLY 130 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.78 3n6hB1 GLY 130 HA3 -0.07 -0.02 0.50 -0.51 4.01 3.91 3n6hB1 VAL 131 H -0.05 0.53 0.05 -0.55 8.24 8.22 3n6hB1 VAL 131 HA -0.02 0.20 0.87 -0.75 4.13 4.43 3n6hB1 VAL 131 HB -0.02 0.03 0.04 -0.04 2.12 2.14 3n6hB1 VAL 131 HG13 -0.03 0.03 -0.15 -0.04 0.97 0.77 3n6hB1 VAL 131 HG23 -0.04 -0.03 -0.12 -0.04 0.95 0.71 3n6hB1 PRO 132 HA -0.05 0.20 0.67 -0.51 4.44 4.75 3n6hB1 PRO 132 HB2 0.20 -0.15 0.03 -0.04 2.28 2.32 3n6hB1 PRO 132 HB3 0.13 0.25 0.08 -0.04 2.02 2.44 3n6hB1 PRO 132 HG2 0.04 -0.11 0.05 -0.04 2.03 1.96 3n6hB1 PRO 132 HG3 0.05 0.11 0.04 -0.04 2.03 2.18 3n6hB1 PRO 132 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 3n6hB1 PRO 132 HD3 0.01 0.22 0.05 -0.04 3.65 3.89 3n6hB1 VAL 133 H -0.43 0.51 0.13 -0.55 8.24 7.90 3n6hB1 VAL 133 HA -0.10 0.15 0.28 -0.75 4.13 3.70 3n6hB1 VAL 133 HB -0.58 -0.01 -0.02 -0.04 2.12 1.47 3n6hB1 VAL 133 HG13 -0.07 0.00 -0.22 -0.04 0.97 0.64 3n6hB1 VAL 133 HG23 -0.20 0.03 -0.34 -0.04 0.95 0.40 3n6hB1 ALA 134 H 0.22 0.11 -0.22 -0.55 8.40 7.96 3n6hB1 ALA 134 HA 0.07 0.15 0.29 -0.75 4.34 4.09 3n6hB1 ALA 134 HB3 0.13 0.00 0.00 -0.04 1.41 1.50 3n6hB1 GLU 135 H 0.02 0.36 -0.53 -0.55 8.60 7.90 3n6hB1 GLU 135 HA 0.00 -0.13 0.52 -0.75 4.29 3.93 3n6hB1 GLU 135 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 3n6hB1 GLU 135 HB3 -0.01 0.06 -0.05 -0.04 1.99 1.94 3n6hB1 GLU 135 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 3n6hB1 GLU 135 HG3 -0.01 0.02 0.09 -0.04 2.34 2.39 3n6hB1 LEU 136 H -0.01 0.56 -0.32 -0.55 8.37 8.06 3n6hB1 LEU 136 HA -0.01 0.13 0.59 -0.75 4.35 4.31 3n6hB1 LEU 136 HB2 -0.02 0.03 0.02 -0.04 1.64 1.64 3n6hB1 LEU 136 HB3 -0.01 -0.09 0.13 -0.04 1.64 1.63 3n6hB1 LEU 136 HG -0.03 0.05 -0.06 -0.04 1.64 1.56 3n6hB1 LEU 136 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.88 3n6hB1 LEU 136 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 3n6hB1 LEU 137 H -0.01 0.32 -0.40 -0.55 8.37 7.73 3n6hB1 LEU 137 HA -0.02 0.06 0.85 -0.75 4.35 4.49 3n6hB1 LEU 137 HB2 -0.02 0.13 -0.02 -0.04 1.64 1.68 3n6hB1 LEU 137 HB3 -0.04 -0.03 -0.05 -0.04 1.64 1.48 3n6hB1 LEU 137 HG -0.01 0.12 -0.28 -0.04 1.64 1.43 3n6hB1 LEU 137 HD13 0.01 -0.00 -0.26 -0.04 0.93 0.64 3n6hB1 LEU 137 HD23 -0.00 0.00 -0.24 -0.04 0.89 0.61 3n6hB1 GLY 138 H -0.04 0.03 0.10 -0.55 8.43 7.97 3n6hB1 GLY 138 HA2 -0.05 -0.05 0.30 -0.51 4.01 3.70 3n6hB1 GLY 138 HA3 -0.07 0.17 0.31 -0.51 4.01 3.91 3n6hB1 PRO 139 HA -0.02 0.01 0.56 -0.51 4.44 4.48 3n6hB1 PRO 139 HB2 -0.02 0.01 0.16 -0.04 2.28 2.38 3n6hB1 PRO 139 HB3 -0.03 -0.10 0.11 -0.04 2.02 1.96 3n6hB1 PRO 139 HG2 -0.04 0.23 0.01 -0.04 2.03 2.19 3n6hB1 PRO 139 HG3 -0.05 -0.10 0.10 -0.04 2.03 1.95 3n6hB1 PRO 139 HD2 -0.07 0.40 0.20 -0.04 3.68 4.18 3n6hB1 PRO 139 HD3 -0.08 -0.07 0.22 -0.04 3.65 3.69 3n6hB1 GLY 140 H -0.03 0.52 -0.37 -0.55 8.43 8.01 3n6hB1 GLY 140 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 3n6hB1 GLY 140 HA3 -0.01 0.02 0.66 -0.51 4.01 4.17 3n6hB1 LYS 141 H 0.00 -0.07 -0.07 -0.55 8.42 7.73 3n6hB1 LYS 141 HA 0.01 0.06 0.32 -0.75 4.32 3.95 3n6hB1 LYS 141 HB2 0.02 -0.12 -0.06 -0.04 1.87 1.66 3n6hB1 LYS 141 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.72 3n6hB1 LYS 141 HG2 0.00 -0.03 -0.30 -0.04 1.46 1.09 3n6hB1 LYS 141 HG3 0.01 0.08 -0.01 -0.04 1.46 1.50 3n6hB1 LYS 141 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 3n6hB1 LYS 141 HD3 0.03 -0.09 -0.04 -0.04 1.68 1.53 3n6hB1 LYS 141 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 3n6hB1 LYS 141 HE3 0.01 0.00 -0.07 -0.04 2.99 2.89 3n6hB1 GLN 142 H 0.00 0.85 0.45 -0.55 8.47 9.22 3n6hB1 GLN 142 HA -0.00 0.09 0.80 -0.75 4.36 4.49 3n6hB1 GLN 142 HB2 0.00 0.14 -0.02 -0.04 2.15 2.23 3n6hB1 GLN 142 HB3 0.00 -0.14 0.01 -0.04 2.02 1.85 3n6hB1 GLN 142 HG2 -0.02 0.21 -0.17 -0.04 2.40 2.38 3n6hB1 GLN 142 HG3 -0.02 0.04 -0.58 -0.04 2.39 1.78 3n6hB1 GLN 142 HE21 -0.01 -0.11 -0.11 -0.04 6.97 6.69 3n6hB1 GLN 142 HE22 -0.02 0.42 -0.52 -0.04 7.69 7.53 3n6hB1 ARG 143 H 0.01 0.35 0.26 -0.55 8.46 8.52 3n6hB1 ARG 143 HA 0.01 0.08 0.71 -0.75 4.34 4.38 3n6hB1 ARG 143 HB2 0.01 -0.14 0.14 -0.04 1.90 1.88 3n6hB1 ARG 143 HB3 0.02 0.13 -0.15 -0.04 1.80 1.76 3n6hB1 ARG 143 HG2 0.02 0.03 -0.00 -0.04 1.67 1.68 3n6hB1 ARG 143 HG3 0.02 -0.07 -0.34 -0.04 1.67 1.24 3n6hB1 ARG 143 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.17 3n6hB1 ARG 143 HD3 0.03 0.01 0.04 -0.04 3.22 3.27 3n6hB1 ASP 144 H 0.00 0.13 0.16 -0.55 8.40 8.15 3n6hB1 ASP 144 HA -0.01 0.14 0.67 -0.75 4.63 4.68 3n6hB1 ASP 144 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.77 3n6hB1 ASP 144 HB3 -0.01 -0.00 0.08 -0.04 2.70 2.73 3n6hB1 GLU 145 H 0.01 0.09 -0.02 -0.55 8.60 8.13 3n6hB1 GLU 145 HA -0.00 0.40 1.10 -0.75 4.29 5.03 3n6hB1 GLU 145 HB2 0.01 0.01 -0.21 -0.04 2.09 1.85 3n6hB1 GLU 145 HB3 -0.00 -0.02 -0.17 -0.04 1.99 1.75 3n6hB1 GLU 145 HG2 0.00 -0.15 0.04 -0.04 2.34 2.19 3n6hB1 GLU 145 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 3n6hB1 VAL 146 H 0.02 0.60 0.28 -0.55 8.24 8.59 3n6hB1 VAL 146 HA 0.06 0.20 0.66 -0.75 4.13 4.29 3n6hB1 VAL 146 HB 0.07 -0.10 0.12 -0.04 2.12 2.18 3n6hB1 VAL 146 HG13 0.17 0.03 -0.19 -0.04 0.97 0.94 3n6hB1 VAL 146 HG23 0.05 0.07 -0.18 -0.04 0.95 0.84 3n6hB1 THR 147 H 0.06 0.24 0.14 -0.55 8.28 8.17 3n6hB1 THR 147 HA 0.04 0.12 0.63 -0.75 4.39 4.43 3n6hB1 THR 147 HB 0.03 0.05 0.04 -0.04 4.32 4.40 3n6hB1 THR 147 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 3n6hB1 VAL 148 H 0.08 0.80 0.42 -0.55 8.24 8.99 3n6hB1 VAL 148 HA 0.01 -0.06 0.93 -0.75 4.13 4.26 3n6hB1 VAL 148 HB 0.12 0.05 0.03 -0.04 2.12 2.28 3n6hB1 VAL 148 HG13 0.23 -0.00 -0.27 -0.04 0.97 0.88 3n6hB1 VAL 148 HG23 0.24 -0.02 -0.26 -0.04 0.95 0.88 3n6hB1 LEU 149 H -0.10 0.58 0.08 -0.55 8.37 8.38 3n6hB1 LEU 149 HA -0.29 0.21 0.89 -0.75 4.35 4.41 3n6hB1 LEU 149 HB2 -0.36 -0.05 -0.33 -0.04 1.64 0.86 3n6hB1 LEU 149 HB3 -0.22 0.01 -0.28 -0.04 1.64 1.11 3n6hB1 LEU 149 HG -0.21 0.21 -0.46 -0.04 1.64 1.14 3n6hB1 LEU 149 HD13 -0.42 -0.05 -0.41 -0.04 0.93 0.01 3n6hB1 LEU 149 HD23 -0.24 0.02 -0.34 -0.04 0.89 0.30 3n6hB1 GLY 150 H -0.90 0.75 0.30 -0.55 8.43 8.03 3n6hB1 GLY 150 HA2 -1.22 0.08 0.83 -0.51 4.01 3.19 3n6hB1 GLY 150 HA3 -1.08 0.03 0.37 -0.51 4.01 2.82 3n6hB1 TYR 151 H -0.07 0.21 0.07 -0.55 8.29 7.95 3n6hB1 TYR 151 HA -0.08 0.15 0.59 -0.75 4.56 4.47 3n6hB1 TYR 151 HB2 -0.02 0.08 0.13 -0.04 3.06 3.21 3n6hB1 TYR 151 HB3 0.30 -0.04 0.16 -0.04 2.98 3.37 3n6hB1 TYR 151 HD2 -0.18 0.08 -0.18 -0.04 7.15 6.83 3n6hB1 TYR 151 HE2 -0.20 -0.05 -0.17 -0.04 6.85 6.39 3n6hB1 LEU 152 H 0.11 0.49 0.39 -0.55 8.37 8.81 3n6hB1 LEU 152 HA 0.48 0.07 0.61 -0.75 4.35 4.76 3n6hB1 LEU 152 HB2 -0.02 -0.06 0.01 -0.04 1.64 1.52 3n6hB1 LEU 152 HB3 0.05 0.04 0.02 -0.04 1.64 1.71 3n6hB1 LEU 152 HG 0.05 0.13 -0.01 -0.04 1.64 1.77 3n6hB1 LEU 152 HD13 -0.34 -0.00 -0.09 -0.04 0.93 0.46 3n6hB1 LEU 152 HD23 -0.04 -0.01 -0.22 -0.04 0.89 0.58 3n6hB1 PHE 153 H 0.52 0.25 0.23 -0.55 8.34 8.78 3n6hB1 PHE 153 HA -0.09 0.07 0.91 -0.75 4.62 4.75 3n6hB1 PHE 153 HB2 -0.44 -0.01 0.00 -0.04 3.15 2.65 3n6hB1 PHE 153 HB3 -0.31 0.24 0.08 -0.04 3.06 3.03 3n6hB1 PHE 153 HD2 -0.16 0.11 -0.13 -0.04 7.28 7.06 3n6hB1 PHE 153 HE2 -0.65 -0.03 -0.09 -0.04 7.38 6.57 3n6hB1 PHE 153 HZ -0.76 -0.08 -0.08 -0.04 7.32 6.35 3n6hB1 TYR 154 H 0.12 0.17 0.21 -0.55 8.29 8.25 3n6hB1 TYR 154 HA 0.11 0.22 0.87 -0.75 4.56 5.01 3n6hB1 TYR 154 HB2 -0.01 -0.01 0.12 -0.04 3.06 3.12 3n6hB1 TYR 154 HB3 0.13 0.08 0.04 -0.04 2.98 3.19 3n6hB1 TYR 154 HD2 0.12 0.17 0.21 -0.04 7.15 7.60 3n6hB1 TYR 154 HE2 0.13 -0.09 -0.08 -0.04 6.85 6.77 3n6hB1 VAL 155 H 0.16 0.51 0.20 -0.55 8.24 8.56 3n6hB1 VAL 155 HA -0.10 0.19 0.97 -0.75 4.13 4.44 3n6hB1 VAL 155 HB 0.02 -0.10 0.03 -0.04 2.12 2.03 3n6hB1 VAL 155 HG13 -0.13 0.07 -0.16 -0.04 0.97 0.71 3n6hB1 VAL 155 HG23 0.02 0.04 -0.17 -0.04 0.95 0.80 3n6hB1 GLY 156 H -0.12 0.25 0.11 -0.55 8.43 8.14 3n6hB1 GLY 156 HA2 0.07 0.02 0.36 -0.51 4.01 3.96 3n6hB1 GLY 156 HA3 0.00 0.14 0.21 -0.51 4.01 3.85 3n6hB1 ASP 157 H 0.14 0.17 0.12 -0.55 8.40 8.28 3n6hB1 ASP 157 HA -0.08 0.04 0.71 -0.75 4.63 4.54 3n6hB1 ASP 157 HB2 0.03 0.04 0.16 -0.04 2.71 2.91 3n6hB1 ASP 157 HB3 -0.09 0.04 0.20 -0.04 2.70 2.81 3n6hB1 ASP 158 H -0.22 0.27 0.22 -0.55 8.40 8.13 3n6hB1 ASP 158 HA -0.41 0.11 0.37 -0.75 4.63 3.95 3n6hB1 ASP 158 HB2 -0.28 0.03 0.10 -0.04 2.71 2.51 3n6hB1 ASP 158 HB3 -0.64 0.09 0.09 -0.04 2.70 2.20 3n6hB1 LYS 159 H -0.14 -0.04 -0.26 -0.55 8.42 7.43 3n6hB1 LYS 159 HA -0.11 0.18 0.39 -0.75 4.32 4.03 3n6hB1 LYS 159 HB2 -0.08 -0.07 0.06 -0.04 1.87 1.73 3n6hB1 LYS 159 HB3 -0.07 0.02 0.05 -0.04 1.79 1.75 3n6hB1 LYS 159 HG2 -0.06 0.03 0.05 -0.04 1.46 1.44 3n6hB1 LYS 159 HG3 -0.08 0.00 0.03 -0.04 1.46 1.37 3n6hB1 LYS 159 HD2 -0.06 -0.06 0.07 -0.04 1.69 1.60 3n6hB1 LYS 159 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.61 3n6hB1 LYS 159 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.92 3n6hB1 LYS 159 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 3n6hB1 ILE 160 H -0.19 0.18 -0.34 -0.55 8.25 7.35 3n6hB1 ILE 160 HA -0.12 0.09 0.68 -0.75 4.18 4.08 3n6hB1 ILE 160 HB -0.17 -0.13 0.07 -0.04 1.89 1.61 3n6hB1 ILE 160 HG12 -0.09 0.08 0.17 -0.04 1.49 1.61 3n6hB1 ILE 160 HG13 -0.08 -0.05 0.11 -0.04 1.21 1.15 3n6hB1 ILE 160 HG23 -0.46 0.08 -0.09 -0.04 0.93 0.42 3n6hB1 ILE 160 HD13 -0.12 -0.01 0.06 -0.04 0.88 0.76 3n6hB1 THR 161 H -0.31 0.34 -0.47 -0.55 8.28 7.29 3n6hB1 THR 161 HA -1.46 0.16 0.85 -0.75 4.39 3.19 3n6hB1 THR 161 HB -1.14 -0.11 0.14 -0.04 4.32 3.18 3n6hB1 THR 161 HG23 -0.41 0.02 -0.07 -0.04 1.22 0.72 3n6hB1 ASP 162 H -0.78 0.13 0.09 -0.55 8.40 7.29 3n6hB1 ASP 162 HA -0.11 0.25 0.83 -0.75 4.63 4.84 3n6hB1 ASP 162 HB2 0.00 -0.02 0.17 -0.04 2.71 2.81 3n6hB1 ASP 162 HB3 0.01 0.01 0.01 -0.04 2.70 2.70 3n6hB1 LEU 163 H -0.21 0.11 -0.16 -0.55 8.37 7.56 3n6hB1 LEU 163 HA -0.07 0.17 0.68 -0.75 4.35 4.37 3n6hB1 LEU 163 HB2 -0.06 0.02 0.05 -0.04 1.64 1.61 3n6hB1 LEU 163 HB3 -0.28 0.04 0.04 -0.04 1.64 1.40 3n6hB1 LEU 163 HG -0.17 -0.13 -0.01 -0.04 1.64 1.28 3n6hB1 LEU 163 HD13 0.07 0.02 -0.07 -0.04 0.93 0.92 3n6hB1 LEU 163 HD23 0.07 0.02 -0.10 -0.04 0.89 0.84 3n6hB1 PRO 164 HA -0.03 0.16 0.44 -0.51 4.44 4.50 3n6hB1 PRO 164 HB2 0.02 0.00 0.16 -0.04 2.28 2.43 3n6hB1 PRO 164 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 3n6hB1 PRO 164 HG2 -0.09 0.01 0.06 -0.04 2.03 1.97 3n6hB1 PRO 164 HG3 0.08 0.02 0.07 -0.04 2.03 2.16 3n6hB1 PRO 164 HD2 -0.14 0.05 0.16 -0.04 3.68 3.71 3n6hB1 PRO 164 HD3 -0.03 0.19 0.22 -0.04 3.65 3.98 3n6hB1 TYR 165 H 0.06 0.42 -0.13 -0.55 8.29 8.09 3n6hB1 TYR 165 HA -0.15 0.05 0.67 -0.75 4.56 4.37 3n6hB1 TYR 165 HB2 -0.11 -0.04 0.10 -0.04 3.06 2.97 3n6hB1 TYR 165 HB3 -0.09 0.16 0.07 -0.04 2.98 3.07 3n6hB1 TYR 165 HD2 -0.13 0.18 0.06 -0.04 7.15 7.21 3n6hB1 TYR 165 HE2 -0.14 0.14 -0.21 -0.04 6.85 6.60 3n6hB1 GLN 166 H 0.07 0.15 0.22 -0.55 8.47 8.37 3n6hB1 GLN 166 HA -0.03 -0.04 0.49 -0.75 4.36 4.03 3n6hB1 GLN 166 HB2 -0.04 -0.03 0.15 -0.04 2.15 2.19 3n6hB1 GLN 166 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 3n6hB1 GLN 166 HG2 -0.08 0.13 -0.00 -0.04 2.40 2.42 3n6hB1 GLN 166 HG3 -0.25 -0.08 0.05 -0.04 2.39 2.07 3n6hB1 GLN 166 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.84 3n6hB1 GLN 166 HE22 -0.42 -0.05 0.01 -0.04 7.69 7.19 3n6hB1 GLN 167 H -0.03 0.00 0.17 -0.55 8.47 8.06 3n6hB1 GLN 167 HA -0.02 0.19 0.56 -0.75 4.36 4.33 3n6hB1 GLN 167 HB2 -0.02 -0.08 0.10 -0.04 2.15 2.11 3n6hB1 GLN 167 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 3n6hB1 GLN 167 HG2 -0.01 0.04 0.04 -0.04 2.40 2.42 3n6hB1 GLN 167 HG3 -0.01 -0.09 0.03 -0.04 2.39 2.28 3n6hB1 GLN 167 HE21 -0.01 -0.08 -0.06 -0.04 6.97 6.78 3n6hB1 GLN 167 HE22 0.01 0.25 -0.06 -0.04 7.69 7.85 3n6hB1 PRO 168 HA -0.04 0.22 0.54 -0.51 4.44 4.65 3n6hB1 PRO 168 HB2 -0.02 -0.13 -0.14 -0.04 2.28 1.95 3n6hB1 PRO 168 HB3 -0.05 0.32 0.10 -0.04 2.02 2.35 3n6hB1 PRO 168 HG2 -0.03 -0.08 0.03 -0.04 2.03 1.91 3n6hB1 PRO 168 HG3 -0.04 0.09 -0.04 -0.04 2.03 1.99 3n6hB1 PRO 168 HD2 -0.03 -0.00 0.22 -0.04 3.68 3.83 3n6hB1 PRO 168 HD3 -0.04 0.32 0.20 -0.04 3.65 4.09 3n6hB1 VAL 169 H -0.00 0.47 0.07 -0.55 8.24 8.23 3n6hB1 VAL 169 HA -0.00 0.06 0.85 -0.75 4.13 4.28 3n6hB1 VAL 169 HB 0.01 0.16 0.05 -0.04 2.12 2.30 3n6hB1 VAL 169 HG13 0.01 -0.05 -0.05 -0.04 0.97 0.84 3n6hB1 VAL 169 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 3n6hB1 THR 170 H 0.00 0.21 0.02 -0.55 8.28 7.96 3n6hB1 THR 170 HA 0.01 0.04 0.30 -0.75 4.39 3.98 3n6hB1 THR 170 HB 0.01 0.05 -0.15 -0.04 4.32 4.19 3n6hB1 THR 170 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.17 3n6hB1 GLY 171 H 0.01 -0.03 -0.26 -0.55 8.43 7.60 3n6hB1 GLY 171 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 3n6hB1 GLY 171 HA3 0.03 -0.00 0.01 -0.51 4.01 3.54 3n6hB1 LYS 172 H 0.10 0.08 -0.08 -0.55 8.42 7.97 3n6hB1 LYS 172 HA 0.06 0.22 0.97 -0.75 4.32 4.81 3n6hB1 LYS 172 HB2 0.09 0.01 0.06 -0.04 1.87 2.00 3n6hB1 LYS 172 HB3 0.04 0.02 -0.07 -0.04 1.79 1.74 3n6hB1 LYS 172 HG2 0.23 -0.48 0.23 -0.04 1.46 1.39 3n6hB1 LYS 172 HG3 0.04 0.06 0.06 -0.04 1.46 1.58 3n6hB1 LYS 172 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.55 3n6hB1 LYS 172 HD3 -0.00 0.04 0.07 -0.04 1.68 1.75 3n6hB1 LYS 172 HE2 -0.34 -0.01 0.04 -0.04 2.99 2.64 3n6hB1 LYS 172 HE3 -0.14 0.00 0.02 -0.04 2.99 2.83 3n6hB1 HIS 173 H 0.37 0.09 0.15 -0.55 8.41 8.47 3n6hB1 HIS 173 HA 0.09 0.14 0.55 -0.75 4.63 4.65 3n6hB1 HIS 173 HB2 0.17 0.08 0.13 -0.04 3.26 3.61 3n6hB1 HIS 173 HB3 0.23 -0.04 0.10 -0.04 3.20 3.45 3n6hB1 HIS 173 HD2 0.01 0.06 0.02 -0.04 6.97 7.02 3n6hB1 HIS 173 HE1 -0.01 0.19 0.11 -0.04 7.75 7.99 3n6hB1 GLU 174 H -0.59 0.19 0.19 -0.55 8.60 7.84 3n6hB1 GLU 174 HA -0.03 0.16 0.33 -0.75 4.29 4.00 3n6hB1 GLU 174 HB2 -0.23 0.03 0.17 -0.04 2.09 2.02 3n6hB1 GLU 174 HB3 -0.05 0.01 -0.01 -0.04 1.99 1.90 3n6hB1 GLU 174 HG2 -0.02 -0.05 0.10 -0.04 2.34 2.33 3n6hB1 GLU 174 HG3 -0.05 0.05 0.06 -0.04 2.34 2.36 3n6hB1 TRP 175 H 0.62 0.08 -0.35 -0.55 7.97 7.78 3n6hB1 TRP 175 HA -0.07 0.05 0.31 -0.75 4.62 4.16 3n6hB1 TRP 175 HB2 -0.06 0.00 -0.11 -0.04 3.23 3.03 3n6hB1 TRP 175 HB3 -0.42 -0.01 -0.01 -0.04 3.23 2.75 3n6hB1 TRP 175 HD1 -0.98 -0.02 -0.15 -0.04 7.22 6.03 3n6hB1 TRP 175 HE1 -0.17 0.34 0.05 -0.04 10.20 10.39 3n6hB1 TRP 175 HE3 -0.09 -0.09 -0.00 -0.04 7.59 7.37 3n6hB1 TRP 175 HZ2 -1.13 0.03 -0.29 -0.04 7.44 6.02 3n6hB1 TRP 175 HZ3 -0.19 -0.02 0.02 -0.04 7.13 6.90 3n6hB1 TRP 175 HH2 -1.41 0.03 -0.07 -0.04 7.19 5.70 3n6hB1 TYR 176 H -0.01 0.28 -0.23 -0.55 8.29 7.78 3n6hB1 TYR 176 HA -0.33 0.16 0.32 -0.75 4.56 3.95 3n6hB1 TYR 176 HB2 0.01 0.04 0.04 -0.04 3.06 3.11 3n6hB1 TYR 176 HB3 -0.04 0.05 0.11 -0.04 2.98 3.05 3n6hB1 TYR 176 HD2 0.07 0.05 0.02 -0.04 7.15 7.24 3n6hB1 TYR 176 HE2 0.13 0.03 -0.08 -0.04 6.85 6.88 3n6hB1 ASP 177 H -0.04 0.20 -0.67 -0.55 8.40 7.34 3n6hB1 ASP 177 HA -0.03 -0.08 0.59 -0.75 4.63 4.36 3n6hB1 ASP 177 HB2 0.01 0.13 -0.10 -0.04 2.71 2.71 3n6hB1 ASP 177 HB3 -0.02 0.15 0.17 -0.04 2.70 2.96 3n6hB1 ILE 178 H -0.09 0.45 0.13 -0.55 8.25 8.19 3n6hB1 ILE 178 HA -0.06 0.05 0.27 -0.75 4.18 3.68 3n6hB1 ILE 178 HB 0.00 0.06 0.03 -0.04 1.89 1.94 3n6hB1 ILE 178 HG12 0.03 0.16 -0.00 -0.04 1.49 1.64 3n6hB1 ILE 178 HG13 -0.06 0.06 -0.00 -0.04 1.21 1.17 3n6hB1 ILE 178 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.89 3n6hB1 ILE 178 HD13 0.16 -0.03 -0.21 -0.04 0.88 0.76 3n6hB1 ARG 179 H -0.58 0.43 -0.20 -0.55 8.46 7.56 3n6hB1 ARG 179 HA -0.27 0.03 0.40 -0.75 4.34 3.76 3n6hB1 ARG 179 HB2 -1.13 -0.05 0.08 -0.04 1.90 0.76 3n6hB1 ARG 179 HB3 -2.69 -0.00 0.10 -0.04 1.80 -0.83 3n6hB1 ARG 179 HG2 -0.72 0.03 -0.08 -0.04 1.67 0.86 3n6hB1 ARG 179 HG3 -0.33 0.03 -0.39 -0.04 1.67 0.95 3n6hB1 ARG 179 HD2 -0.42 -0.01 -0.00 -0.04 3.22 2.74 3n6hB1 ARG 179 HD3 -1.52 -0.08 -0.10 -0.04 3.22 1.49 3n6hB1 ARG 180 H -0.16 0.30 -0.54 -0.55 8.46 7.50 3n6hB1 ARG 180 HA -0.05 0.14 0.76 -0.75 4.34 4.45 3n6hB1 ARG 180 HB2 -0.07 -0.01 -0.08 -0.04 1.90 1.70 3n6hB1 ARG 180 HB3 -0.04 0.12 0.03 -0.04 1.80 1.86 3n6hB1 ARG 180 HG2 -0.10 -0.09 -0.32 -0.04 1.67 1.12 3n6hB1 ARG 180 HG3 -0.04 0.05 -0.29 -0.04 1.67 1.35 3n6hB1 ARG 180 HD2 0.01 0.14 -0.12 -0.04 3.22 3.21 3n6hB1 ARG 180 HD3 0.02 0.02 -0.19 -0.04 3.22 3.03 3n6hB1 LYS 181 H -0.06 0.57 -0.25 -0.55 8.42 8.13 3n6hB1 LYS 181 HA -0.06 0.03 0.88 -0.75 4.32 4.42 3n6hB1 LYS 181 HB2 -0.04 -0.00 0.15 -0.04 1.87 1.93 3n6hB1 LYS 181 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.73 3n6hB1 LYS 181 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 3n6hB1 LYS 181 HG3 -0.04 0.06 -0.14 -0.04 1.46 1.30 3n6hB1 LYS 181 HD2 -0.02 -0.06 -0.12 -0.04 1.69 1.45 3n6hB1 LYS 181 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 3n6hB1 LYS 181 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 3n6hB1 LYS 181 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 3n6hB1 LYS 182 H -0.05 -0.02 0.12 -0.55 8.42 7.92 3n6hB1 LYS 182 HA -0.02 0.14 -0.01 -0.75 4.32 3.67 3n6hB1 LYS 182 HB2 0.01 0.05 -0.19 -0.04 1.87 1.69 3n6hB1 LYS 182 HB3 -0.04 -0.13 0.08 -0.04 1.79 1.66 3n6hB1 LYS 182 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 3n6hB1 LYS 182 HG3 0.02 0.03 -0.28 -0.04 1.46 1.18 3n6hB1 LYS 182 HD2 0.05 0.05 -0.05 -0.04 1.69 1.71 3n6hB1 LYS 182 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 3n6hB1 LYS 182 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 3n6hB1 LYS 182 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 3n6hB1 ALA 183 H 0.06 0.74 0.29 -0.55 8.40 8.95 3n6hB1 ALA 183 HA 0.08 0.08 0.55 -0.75 4.34 4.30 3n6hB1 ALA 183 HB3 0.11 0.02 -0.05 -0.04 1.41 1.46 3n6hB1 ASP 185 HA -0.05 0.02 0.26 -0.75 4.63 4.11 3n6hB1 ASP 185 HB2 -0.03 -0.08 0.14 -0.04 2.71 2.70 3n6hB1 ASP 185 HB3 -0.04 0.10 0.11 -0.04 2.70 2.83 3n6hB1 THR 186 H 0.03 0.14 0.11 -0.55 8.28 8.01 3n6hB1 THR 186 HA 0.09 0.13 0.38 -0.75 4.39 4.24 3n6hB1 THR 186 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 3n6hB1 THR 186 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 3n6hB1 GLN 187 H 0.01 0.11 -0.09 -0.55 8.47 7.95 3n6hB1 GLN 187 HA -0.05 0.09 0.36 -0.75 4.36 4.01 3n6hB1 GLN 187 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.17 3n6hB1 GLN 187 HB3 -0.00 0.08 -0.10 -0.04 2.02 1.95 3n6hB1 GLN 187 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.35 3n6hB1 GLN 187 HG3 -0.01 0.03 0.00 -0.04 2.39 2.37 3n6hB1 GLN 187 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.89 3n6hB1 GLN 187 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.58 3n6hB1 ALA 188 H 0.03 0.12 -0.34 -0.55 8.40 7.67 3n6hB1 ALA 188 HA 0.03 0.04 0.39 -0.75 4.34 4.05 3n6hB1 ALA 188 HB3 0.07 0.10 0.08 -0.04 1.41 1.62 3n6hB1 VAL 189 H 0.04 0.31 -0.42 -0.55 8.24 7.61 3n6hB1 VAL 189 HA 0.04 0.11 0.57 -0.75 4.13 4.09 3n6hB1 VAL 189 HB -0.02 0.05 0.08 -0.04 2.12 2.19 3n6hB1 VAL 189 HG13 -0.11 -0.02 -0.16 -0.04 0.97 0.64 3n6hB1 VAL 189 HG23 -0.16 0.06 -0.09 -0.04 0.95 0.72 3n6hB1 ILE 190 H -0.04 0.44 -0.04 -0.55 8.25 8.06 3n6hB1 ILE 190 HA -0.01 0.07 0.56 -0.75 4.18 4.05 3n6hB1 ILE 190 HB -0.18 0.04 0.14 -0.04 1.89 1.85 3n6hB1 ILE 190 HG12 -0.65 0.02 -0.09 -0.04 1.49 0.72 3n6hB1 ILE 190 HG13 -0.09 0.02 -0.03 -0.04 1.21 1.07 3n6hB1 ILE 190 HG23 -0.40 -0.00 -0.14 -0.04 0.93 0.35 3n6hB1 ILE 190 HD13 -0.06 -0.04 -0.16 -0.04 0.88 0.58 3n6hB1 GLU 191 H -0.00 0.49 -0.23 -0.55 8.60 8.31 3n6hB1 GLU 191 HA 0.03 -0.00 0.42 -0.75 4.29 3.99 3n6hB1 GLU 191 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 3n6hB1 GLU 191 HB3 0.06 0.28 0.18 -0.04 1.99 2.46 3n6hB1 GLU 191 HG2 0.04 0.05 -0.02 -0.04 2.34 2.37 3n6hB1 GLU 191 HG3 0.05 -0.08 -0.05 -0.04 2.34 2.22 3n6hB1 LEU 192 H 0.09 0.49 -0.08 -0.55 8.37 8.33 3n6hB1 LEU 192 HA 0.32 -0.03 0.31 -0.75 4.35 4.19 3n6hB1 LEU 192 HB2 0.14 0.12 0.11 -0.04 1.64 1.97 3n6hB1 LEU 192 HB3 0.37 -0.05 -0.00 -0.04 1.64 1.92 3n6hB1 LEU 192 HG 0.16 0.22 0.14 -0.04 1.64 2.12 3n6hB1 LEU 192 HD13 0.33 -0.03 0.05 -0.04 0.93 1.24 3n6hB1 LEU 192 HD23 0.20 0.01 -0.09 -0.04 0.89 0.96 3n6hB1 ALA 193 H -0.02 0.43 -0.44 -0.55 8.40 7.81 3n6hB1 ALA 193 HA -0.41 -0.01 0.36 -0.75 4.34 3.52 3n6hB1 ALA 193 HB3 -0.50 0.05 0.08 -0.04 1.41 0.99 3n6hB1 ALA 194 H 0.11 0.70 -0.04 -0.55 8.40 8.62 3n6hB1 ALA 194 HA 0.23 0.04 0.37 -0.75 4.34 4.22 3n6hB1 ALA 194 HB3 0.18 0.01 0.10 -0.04 1.41 1.66 3n6hB1 ALA 195 H 0.11 0.56 -0.19 -0.55 8.40 8.34 3n6hB1 ALA 195 HA 0.17 0.02 0.52 -0.75 4.34 4.29 3n6hB1 ALA 195 HB3 0.31 -0.00 -0.00 -0.04 1.41 1.67 3n6hB1 SER 196 H -0.08 0.68 -0.04 -0.55 8.46 8.47 3n6hB1 SER 196 HA -0.55 -0.03 0.46 -0.75 4.49 3.61 3n6hB1 SER 196 HB2 -0.27 -0.09 0.02 -0.04 3.95 3.56 3n6hB1 SER 196 HB3 -1.48 0.03 0.09 -0.04 3.93 2.53 3n6hB1 LYS 197 H 0.07 0.71 -0.14 -0.55 8.42 8.52 3n6hB1 LYS 197 HA 0.16 -0.09 0.46 -0.75 4.32 4.09 3n6hB1 LYS 197 HB2 0.07 0.25 0.14 -0.04 1.87 2.29 3n6hB1 LYS 197 HB3 0.11 0.05 0.01 -0.04 1.79 1.92 3n6hB1 LYS 197 HG2 0.26 -0.00 -0.04 -0.04 1.46 1.64 3n6hB1 LYS 197 HG3 0.07 -0.02 -0.06 -0.04 1.46 1.41 3n6hB1 LYS 197 HD2 0.04 -0.16 -0.12 -0.04 1.69 1.41 3n6hB1 LYS 197 HD3 0.07 0.30 -0.06 -0.04 1.68 1.95 3n6hB1 LYS 197 HE2 0.10 -0.01 -0.06 -0.04 2.99 2.98 3n6hB1 LYS 197 HE3 0.21 -0.01 -0.05 -0.04 2.99 3.11 3n6hB1 ASP 198 H 0.05 0.43 -0.28 -0.55 8.40 8.05 3n6hB1 ASP 198 HA 0.01 0.04 0.31 -0.75 4.63 4.23 3n6hB1 ASP 198 HB2 0.10 0.15 0.19 -0.04 2.71 3.12 3n6hB1 ASP 198 HB3 0.22 0.00 0.16 -0.04 2.70 3.05 3n6hB1 ARG 199 H -0.26 0.50 -0.03 -0.55 8.46 8.12 3n6hB1 ARG 199 HA -0.63 0.02 0.50 -0.75 4.34 3.48 3n6hB1 ARG 199 HB2 -1.05 -0.10 0.11 -0.04 1.90 0.82 3n6hB1 ARG 199 HB3 -1.12 0.02 0.14 -0.04 1.80 0.80 3n6hB1 ARG 199 HG2 -0.90 -0.06 -0.02 -0.04 1.67 0.65 3n6hB1 ARG 199 HG3 -1.60 0.05 -0.12 -0.04 1.67 -0.04 3n6hB1 ARG 199 HD2 -0.54 0.10 0.16 -0.04 3.22 2.90 3n6hB1 ARG 199 HD3 -0.81 -0.12 0.06 -0.04 3.22 2.31 3n6hB1 TYR 200 H -0.33 0.62 -0.03 -0.55 8.29 8.00 3n6hB1 TYR 200 HA -0.33 0.30 0.81 -0.75 4.56 4.59 3n6hB1 TYR 200 HB2 -1.27 0.03 0.01 -0.04 3.06 1.79 3n6hB1 TYR 200 HB3 -0.79 -0.08 -0.03 -0.04 2.98 2.04 3n6hB1 TYR 200 HD2 -0.34 0.12 0.06 -0.04 7.15 6.95 3n6hB1 TYR 200 HE2 -0.86 -0.01 -0.03 -0.04 6.85 5.90 3n6hB1 GLY 201 H -0.25 0.54 0.16 -0.55 8.43 8.33 3n6hB1 GLY 201 HA2 -0.11 0.19 0.31 -0.51 4.01 3.89 3n6hB1 GLY 201 HA3 -0.16 -0.13 0.43 -0.51 4.01 3.64 3n6hB1 PHE 202 H -0.46 0.01 -0.08 -0.55 8.34 7.26 3n6hB1 PHE 202 HA -0.22 0.05 0.28 -0.75 4.62 3.97 3n6hB1 PHE 202 HB2 -0.62 -0.02 -0.03 -0.04 3.15 2.43 3n6hB1 PHE 202 HB3 -0.86 0.05 0.06 -0.04 3.06 2.27 3n6hB1 PHE 202 HD2 -0.18 0.09 -0.21 -0.04 7.28 6.94 3n6hB1 PHE 202 HE2 -0.28 0.00 -0.22 -0.04 7.38 6.83 3n6hB1 PHE 202 HZ -0.45 -0.09 -0.09 -0.04 7.32 6.65 3n6hB1 LYS 203 H -0.09 0.15 0.24 -0.55 8.42 8.17 3n6hB1 LYS 203 HA -0.09 0.17 0.63 -0.75 4.32 4.28 3n6hB1 LYS 203 HB2 -0.05 0.01 0.06 -0.04 1.87 1.85 3n6hB1 LYS 203 HB3 -0.02 0.02 0.14 -0.04 1.79 1.89 3n6hB1 LYS 203 HG2 -0.03 0.14 -0.23 -0.04 1.46 1.29 3n6hB1 LYS 203 HG3 -0.04 0.07 -0.07 -0.04 1.46 1.38 3n6hB1 LYS 203 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 3n6hB1 LYS 203 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 3n6hB1 LYS 203 HE2 -0.02 0.14 0.00 -0.04 2.99 3.07 3n6hB1 LYS 203 HE3 -0.00 -0.07 -0.00 -0.04 2.99 2.87 3n6hB1 ASP 204 H -0.35 0.06 0.21 -0.55 8.40 7.76 3n6hB1 ASP 204 HA -0.22 0.26 1.06 -0.75 4.63 4.97 3n6hB1 ASP 204 HB2 -0.21 0.01 0.11 -0.04 2.71 2.58 3n6hB1 ASP 204 HB3 -0.21 0.04 -0.03 -0.04 2.70 2.46 3n6hB1 PHE 205 H -0.12 0.81 0.29 -0.55 8.34 8.77 3n6hB1 PHE 205 HA -0.34 0.04 0.90 -0.75 4.62 4.47 3n6hB1 PHE 205 HB2 -0.17 0.02 -0.01 -0.04 3.15 2.94 3n6hB1 PHE 205 HB3 -0.21 0.00 0.05 -0.04 3.06 2.86 3n6hB1 PHE 205 HD2 -0.30 0.07 -0.09 -0.04 7.28 6.91 3n6hB1 PHE 205 HE2 -0.40 -0.00 -0.14 -0.04 7.38 6.80 3n6hB1 PHE 205 HZ -0.31 0.01 -0.09 -0.04 7.32 6.89 3n6hB1 LYS 206 H -0.13 0.59 0.26 -0.55 8.42 8.59 3n6hB1 LYS 206 HA -0.20 0.20 0.92 -0.75 4.32 4.48 3n6hB1 LYS 206 HB2 -0.38 0.03 -0.21 -0.04 1.87 1.27 3n6hB1 LYS 206 HB3 -0.68 -0.08 -0.05 -0.04 1.79 0.94 3n6hB1 LYS 206 HG2 -0.37 0.04 -0.43 -0.04 1.46 0.66 3n6hB1 LYS 206 HG3 -0.28 0.01 -0.25 -0.04 1.46 0.90 3n6hB1 LYS 206 HD2 -0.83 -0.06 -0.17 -0.04 1.69 0.59 3n6hB1 LYS 206 HD3 -0.31 -0.04 -0.19 -0.04 1.68 1.10 3n6hB1 LYS 206 HE2 -0.08 -0.01 -0.22 -0.04 2.99 2.64 3n6hB1 LYS 206 HE3 -0.21 0.06 -0.19 -0.04 2.99 2.60 3n6hB1 LEU 207 H -0.13 0.65 0.33 -0.55 8.37 8.68 3n6hB1 LEU 207 HA -0.12 0.28 0.88 -0.75 4.35 4.63 3n6hB1 LEU 207 HB2 -0.10 -0.01 -0.03 -0.04 1.64 1.47 3n6hB1 LEU 207 HB3 -0.07 -0.03 0.11 -0.04 1.64 1.61 3n6hB1 LEU 207 HG -0.09 -0.00 -0.52 -0.04 1.64 0.99 3n6hB1 LEU 207 HD13 -0.43 0.01 -0.17 -0.04 0.93 0.30 3n6hB1 LEU 207 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 3n6hB1 LYS 208 H -0.33 0.66 0.34 -0.55 8.42 8.53 3n6hB1 LYS 208 HA -0.16 0.06 0.86 -0.75 4.32 4.33 3n6hB1 LYS 208 HB2 -1.35 0.02 0.14 -0.04 1.87 0.64 3n6hB1 LYS 208 HB3 -0.73 -0.08 0.31 -0.04 1.79 1.25 3n6hB1 LYS 208 HG2 -0.27 0.00 0.04 -0.04 1.46 1.19 3n6hB1 LYS 208 HG3 -0.15 0.21 -0.03 -0.04 1.46 1.45 3n6hB1 LYS 208 HD2 -0.10 0.05 0.13 -0.04 1.69 1.73 3n6hB1 LYS 208 HD3 -0.34 -0.05 0.01 -0.04 1.68 1.26 3n6hB1 LYS 208 HE2 0.10 -0.00 -0.01 -0.04 2.99 3.03 3n6hB1 LYS 208 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3n6hB1 GLY 209 H -0.09 0.66 0.24 -0.55 8.43 8.69 3n6hB1 GLY 209 HA2 0.14 0.08 0.73 -0.51 4.01 4.45 3n6hB1 GLY 209 HA3 -0.01 -0.07 0.25 -0.51 4.01 3.67 3n6hB1 GLY 210 H 0.06 0.07 0.15 -0.55 8.43 8.17 3n6hB1 GLY 210 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 3n6hB1 GLY 210 HA3 -0.00 0.15 0.60 -0.51 4.01 4.24 3n6hB1 VAL 211 H 0.03 -0.13 -0.07 -0.55 8.24 7.52 3n6hB1 VAL 211 HA -0.15 0.22 0.76 -0.75 4.13 4.20 3n6hB1 VAL 211 HB -0.59 -0.15 0.04 -0.04 2.12 1.38 3n6hB1 VAL 211 HG13 -0.76 0.03 -0.13 -0.04 0.97 0.07 3n6hB1 VAL 211 HG23 0.02 0.03 -0.19 -0.04 0.95 0.77 3n6hB1 PHE 212 H -0.02 -0.08 0.08 -0.55 8.34 7.76 3n6hB1 PHE 212 HA -0.03 0.34 0.74 -0.75 4.62 4.92 3n6hB1 PHE 212 HB2 -0.11 -0.05 0.04 -0.04 3.15 2.98 3n6hB1 PHE 212 HB3 -0.07 -0.13 0.17 -0.04 3.06 2.99 3n6hB1 PHE 212 HD2 -0.57 -0.00 -0.04 -0.04 7.28 6.63 3n6hB1 PHE 212 HE2 -0.69 0.06 -0.08 -0.04 7.38 6.63 3n6hB1 PHE 212 HZ -0.23 0.04 -0.14 -0.04 7.32 6.94 3n6hB1 GLU 213 H 0.20 0.12 0.14 -0.55 8.60 8.50 3n6hB1 GLU 213 HA 0.10 0.19 0.56 -0.75 4.29 4.39 3n6hB1 GLU 213 HB2 0.05 -0.07 0.13 -0.04 2.09 2.15 3n6hB1 GLU 213 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 3n6hB1 GLU 213 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 3n6hB1 GLU 213 HG3 0.06 0.13 0.06 -0.04 2.34 2.55 3n6hB1 GLY 214 H -0.03 0.21 0.17 -0.55 8.43 8.23 3n6hB1 GLY 214 HA2 0.22 0.09 0.32 -0.51 4.01 4.13 3n6hB1 GLY 214 HA3 -0.49 0.09 0.34 -0.51 4.01 3.43 3n6hB1 SER 215 H -0.11 0.11 -0.09 -0.55 8.46 7.83 3n6hB1 SER 215 HA -0.05 0.11 0.32 -0.75 4.49 4.12 3n6hB1 SER 215 HB2 -0.03 0.06 0.01 -0.04 3.95 3.95 3n6hB1 SER 215 HB3 -0.08 0.05 0.07 -0.04 3.93 3.94 3n6hB1 LYS 216 H 0.02 0.11 -0.29 -0.55 8.42 7.71 3n6hB1 LYS 216 HA 0.01 0.03 0.49 -0.75 4.32 4.10 3n6hB1 LYS 216 HB2 0.05 0.13 0.14 -0.04 1.87 2.14 3n6hB1 LYS 216 HB3 -0.01 0.03 -0.04 -0.04 1.79 1.72 3n6hB1 LYS 216 HG2 -0.08 -0.01 0.07 -0.04 1.46 1.40 3n6hB1 LYS 216 HG3 -0.05 -0.02 0.06 -0.04 1.46 1.40 3n6hB1 LYS 216 HD2 -0.25 0.04 0.03 -0.04 1.69 1.46 3n6hB1 LYS 216 HD3 -0.36 -0.01 0.04 -0.04 1.68 1.31 3n6hB1 LYS 216 HE2 -0.27 -0.04 -0.02 -0.04 2.99 2.62 3n6hB1 LYS 216 HE3 -0.29 -0.03 0.03 -0.04 2.99 2.66 3n6hB1 GLU 217 H 0.19 0.47 -0.11 -0.55 8.60 8.61 3n6hB1 GLU 217 HA 0.33 0.01 0.37 -0.75 4.29 4.26 3n6hB1 GLU 217 HB2 0.39 0.14 0.09 -0.04 2.09 2.67 3n6hB1 GLU 217 HB3 0.32 -0.00 -0.02 -0.04 1.99 2.24 3n6hB1 GLU 217 HG2 0.56 0.07 0.01 -0.04 2.34 2.95 3n6hB1 GLU 217 HG3 0.33 -0.01 -0.04 -0.04 2.34 2.58 3n6hB1 ILE 218 H 0.15 0.49 -0.17 -0.55 8.25 8.17 3n6hB1 ILE 218 HA 0.14 0.05 0.48 -0.75 4.18 4.09 3n6hB1 ILE 218 HB 0.04 0.05 0.12 -0.04 1.89 2.06 3n6hB1 ILE 218 HG12 0.12 0.11 -0.09 -0.04 1.49 1.58 3n6hB1 ILE 218 HG13 -0.03 -0.02 -0.09 -0.04 1.21 1.04 3n6hB1 ILE 218 HG23 0.05 0.02 -0.09 -0.04 0.93 0.87 3n6hB1 ILE 218 HD13 0.28 0.01 -0.11 -0.04 0.88 1.02 3n6hB1 ASP 219 H 0.07 0.56 -0.12 -0.55 8.40 8.36 3n6hB1 ASP 219 HA 0.04 0.02 0.45 -0.75 4.63 4.39 3n6hB1 ASP 219 HB2 0.04 0.21 0.27 -0.04 2.71 3.20 3n6hB1 ASP 219 HB3 0.03 -0.09 0.02 -0.04 2.70 2.62 3n6hB1 THR 220 H 0.11 0.45 -0.13 -0.55 8.28 8.16 3n6hB1 THR 220 HA 0.06 -0.06 0.39 -0.75 4.39 4.03 3n6hB1 THR 220 HB 0.13 0.20 0.10 -0.04 4.32 4.71 3n6hB1 THR 220 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.02 3n6hB1 VAL 221 H 0.08 0.45 -0.21 -0.55 8.24 8.01 3n6hB1 VAL 221 HA 0.03 0.01 0.31 -0.75 4.13 3.72 3n6hB1 VAL 221 HB 0.08 0.10 0.16 -0.04 2.12 2.42 3n6hB1 VAL 221 HG13 0.05 0.01 -0.24 -0.04 0.97 0.74 3n6hB1 VAL 221 HG23 0.05 0.00 -0.07 -0.04 0.95 0.89 3n6hB1 ILE 222 H 0.06 0.58 -0.17 -0.55 8.25 8.16 3n6hB1 ILE 222 HA 0.04 0.05 0.39 -0.75 4.18 3.91 3n6hB1 ILE 222 HB 0.04 0.09 0.19 -0.04 1.89 2.17 3n6hB1 ILE 222 HG12 0.03 -0.02 0.00 -0.04 1.49 1.47 3n6hB1 ILE 222 HG13 0.05 0.17 0.04 -0.04 1.21 1.42 3n6hB1 ILE 222 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 3n6hB1 ILE 222 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 3n6hB1 GLU 223 H 0.05 0.65 -0.05 -0.55 8.60 8.70 3n6hB1 GLU 223 HA 0.08 0.00 0.43 -0.75 4.29 4.05 3n6hB1 GLU 223 HB2 0.05 0.07 0.13 -0.04 2.09 2.30 3n6hB1 GLU 223 HB3 0.11 -0.06 -0.01 -0.04 1.99 1.99 3n6hB1 GLU 223 HG2 0.04 0.13 0.03 -0.04 2.34 2.51 3n6hB1 GLU 223 HG3 0.05 -0.11 -0.03 -0.04 2.34 2.21 3n6hB1 LEU 224 H 0.06 0.73 -0.11 -0.55 8.37 8.51 3n6hB1 LEU 224 HA 0.14 -0.06 0.39 -0.75 4.35 4.06 3n6hB1 LEU 224 HB2 0.05 0.17 0.13 -0.04 1.64 1.95 3n6hB1 LEU 224 HB3 0.08 -0.00 -0.10 -0.04 1.64 1.58 3n6hB1 LEU 224 HG 0.00 -0.03 -0.07 -0.04 1.64 1.50 3n6hB1 LEU 224 HD13 -0.05 -0.03 -0.21 -0.04 0.93 0.60 3n6hB1 LEU 224 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 3n6hB1 LYS 225 H 0.07 0.40 -0.36 -0.55 8.42 7.99 3n6hB1 LYS 225 HA 0.11 0.15 0.34 -0.75 4.32 4.16 3n6hB1 LYS 225 HB2 0.05 0.06 0.16 -0.04 1.87 2.10 3n6hB1 LYS 225 HB3 0.04 -0.04 0.01 -0.04 1.79 1.76 3n6hB1 LYS 225 HG2 0.06 0.01 0.10 -0.04 1.46 1.58 3n6hB1 LYS 225 HG3 0.04 -0.04 0.15 -0.04 1.46 1.57 3n6hB1 LYS 225 HD2 0.03 0.07 0.11 -0.04 1.69 1.86 3n6hB1 LYS 225 HD3 0.04 -0.12 -0.05 -0.04 1.68 1.51 3n6hB1 LYS 225 HE2 0.04 0.05 0.15 -0.04 2.99 3.19 3n6hB1 LYS 225 HE3 0.07 0.04 0.09 -0.04 2.99 3.15 3n6hB1 LYS 226 H 0.04 0.38 -0.12 -0.55 8.42 8.16 3n6hB1 LYS 226 HA -0.04 0.06 0.44 -0.75 4.32 4.03 3n6hB1 LYS 226 HB2 -0.05 0.04 0.13 -0.04 1.87 1.95 3n6hB1 LYS 226 HB3 -0.12 -0.08 0.04 -0.04 1.79 1.58 3n6hB1 LYS 226 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 3n6hB1 LYS 226 HG3 -0.00 0.05 -0.01 -0.04 1.46 1.45 3n6hB1 LYS 226 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.53 3n6hB1 LYS 226 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 3n6hB1 LYS 226 HE2 -0.01 0.07 -0.02 -0.04 2.99 2.98 3n6hB1 LYS 226 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3n6hB1 HIS 227 H 0.03 0.47 -0.20 -0.55 8.41 8.17 3n6hB1 HIS 227 HA -0.27 0.02 0.60 -0.75 4.63 4.23 3n6hB1 HIS 227 HB2 -0.34 0.11 0.09 -0.04 3.26 3.08 3n6hB1 HIS 227 HB3 -0.96 -0.05 -0.01 -0.04 3.20 2.13 3n6hB1 HIS 227 HD2 -0.22 -0.01 0.02 -0.04 6.97 6.71 3n6hB1 HIS 227 HE1 -0.06 -0.08 -0.04 -0.04 7.75 7.53 3n6hB1 PHE 228 H 0.05 0.41 -0.36 -0.55 8.34 7.89 3n6hB1 PHE 228 HA 0.07 0.10 0.80 -0.75 4.62 4.83 3n6hB1 PHE 228 HB2 0.09 0.12 0.13 -0.04 3.15 3.44 3n6hB1 PHE 228 HB3 0.16 -0.10 0.06 -0.04 3.06 3.14 3n6hB1 PHE 228 HD2 0.01 0.08 -0.02 -0.04 7.28 7.31 3n6hB1 PHE 228 HE2 -0.09 -0.05 -0.05 -0.04 7.38 7.15 3n6hB1 PHE 228 HZ -0.09 -0.07 -0.11 -0.04 7.32 7.01 3n6hB1 PRO 229 HA 0.06 0.27 0.35 -0.51 4.44 4.61 3n6hB1 PRO 229 HB2 0.03 -0.03 -0.01 -0.04 2.28 2.22 3n6hB1 PRO 229 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 3n6hB1 PRO 229 HG2 0.05 -0.06 0.04 -0.04 2.03 2.02 3n6hB1 PRO 229 HG3 0.00 0.00 0.03 -0.04 2.03 2.03 3n6hB1 PRO 229 HD2 0.07 0.06 0.05 -0.04 3.68 3.83 3n6hB1 PRO 229 HD3 -0.02 0.26 -0.31 -0.04 3.65 3.53 3n6hB1 ASP 230 H 0.11 0.02 -0.21 -0.55 8.40 7.78 3n6hB1 ASP 230 HA 0.05 0.17 0.75 -0.75 4.63 4.85 3n6hB1 ASP 230 HB2 0.08 -0.02 0.03 -0.04 2.71 2.75 3n6hB1 ASP 230 HB3 0.05 -0.00 0.10 -0.04 2.70 2.80 3n6hB1 ALA 231 H 0.15 0.23 -0.22 -0.55 8.40 8.01 3n6hB1 ALA 231 HA 0.04 0.22 0.62 -0.75 4.34 4.47 3n6hB1 ALA 231 HB3 0.19 -0.01 -0.09 -0.04 1.41 1.46 3n6hB1 ARG 232 H -0.04 0.50 0.40 -0.55 8.46 8.78 3n6hB1 ARG 232 HA -0.01 0.20 0.86 -0.75 4.34 4.63 3n6hB1 ARG 232 HB2 -0.07 -0.06 0.26 -0.04 1.90 1.99 3n6hB1 ARG 232 HB3 -0.09 -0.05 0.04 -0.04 1.80 1.66 3n6hB1 ARG 232 HG2 -0.01 0.01 0.03 -0.04 1.67 1.65 3n6hB1 ARG 232 HG3 -0.01 0.11 -0.05 -0.04 1.67 1.69 3n6hB1 ARG 232 HD2 -0.02 -0.10 0.01 -0.04 3.22 3.07 3n6hB1 ARG 232 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 3n6hB1 ILE 233 H -0.01 0.36 0.21 -0.55 8.25 8.25 3n6hB1 ILE 233 HA -0.02 0.19 0.93 -0.75 4.18 4.52 3n6hB1 ILE 233 HB 0.02 0.18 0.12 -0.04 1.89 2.17 3n6hB1 ILE 233 HG12 0.09 -0.04 -0.22 -0.04 1.49 1.27 3n6hB1 ILE 233 HG13 0.09 -0.09 -0.12 -0.04 1.21 1.04 3n6hB1 ILE 233 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 3n6hB1 ILE 233 HD13 0.17 0.01 -0.41 -0.04 0.88 0.62 3n6hB1 THR 234 H -0.16 0.40 0.37 -0.55 8.28 8.35 3n6hB1 THR 234 HA -0.25 0.20 0.97 -0.75 4.39 4.56 3n6hB1 THR 234 HB -0.68 0.01 0.04 -0.04 4.32 3.64 3n6hB1 THR 234 HG23 -1.01 -0.04 -0.23 -0.04 1.22 -0.10 3n6hB1 LEU 235 H -0.12 0.38 0.32 -0.55 8.37 8.41 3n6hB1 LEU 235 HA -0.09 0.21 1.08 -0.75 4.35 4.80 3n6hB1 LEU 235 HB2 0.01 0.02 -0.09 -0.04 1.64 1.54 3n6hB1 LEU 235 HB3 0.01 0.02 0.09 -0.04 1.64 1.72 3n6hB1 LEU 235 HG -0.11 -0.03 -0.25 -0.04 1.64 1.21 3n6hB1 LEU 235 HD13 0.01 0.00 -0.10 -0.04 0.93 0.81 3n6hB1 LEU 235 HD23 0.28 -0.00 -0.15 -0.04 0.89 0.97 3n6hB1 ASP 236 H -0.11 0.57 0.23 -0.55 8.40 8.54 3n6hB1 ASP 236 HA -0.15 0.43 0.93 -0.75 4.63 5.09 3n6hB1 ASP 236 HB2 -0.06 0.00 -0.07 -0.04 2.71 2.54 3n6hB1 ASP 236 HB3 -0.05 0.06 0.16 -0.04 2.70 2.83 3n6hB1 PRO 237 HA -0.29 -0.03 0.46 -0.51 4.44 4.07 3n6hB1 PRO 237 HB2 -1.30 -0.01 0.13 -0.04 2.28 1.07 3n6hB1 PRO 237 HB3 -1.26 -0.07 0.09 -0.04 2.02 0.75 3n6hB1 PRO 237 HG2 -1.18 0.05 0.10 -0.04 2.03 0.96 3n6hB1 PRO 237 HG3 -1.18 0.00 -0.04 -0.04 2.03 0.77 3n6hB1 PRO 237 HD2 -0.38 0.38 -0.07 -0.04 3.68 3.57 3n6hB1 PRO 237 HD3 -0.32 0.22 -0.10 -0.04 3.65 3.41 3n6hB1 ASN 238 H -0.18 0.09 -0.42 -0.55 8.53 7.47 3n6hB1 ASN 238 HA -0.10 -0.02 0.22 -0.75 4.76 4.11 3n6hB1 ASN 238 HB2 -0.05 0.05 -0.38 -0.04 2.88 2.46 3n6hB1 ASN 238 HB3 0.00 0.04 0.20 -0.04 2.79 2.99 3n6hB1 ASN 238 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.96 3n6hB1 ASN 238 HD22 0.00 0.03 0.03 -0.04 7.74 7.76 3n6hB1 GLY 239 H -0.26 0.45 -0.19 -0.55 8.43 7.89 3n6hB1 GLY 239 HA2 -0.16 0.08 -0.30 -0.51 4.01 3.12 3n6hB1 GLY 239 HA3 -0.09 -0.09 0.13 -0.51 4.01 3.46 3n6hB1 CYS 240 H -0.26 0.19 -0.19 -0.55 8.50 7.70 3n6hB1 CYS 240 HA 0.01 0.38 0.85 -0.75 4.58 5.06 3n6hB1 CYS 240 HB2 0.04 -0.02 -0.19 -0.04 2.97 2.76 3n6hB1 CYS 240 HB3 -0.00 0.05 -0.03 -0.04 2.97 2.94 3n6hB1 TRP 241 H 0.00 0.23 -0.04 -0.55 7.97 7.62 3n6hB1 TRP 241 HA -0.00 0.09 0.78 -0.75 4.62 4.73 3n6hB1 TRP 241 HB2 -0.02 0.23 0.02 -0.04 3.23 3.42 3n6hB1 TRP 241 HB3 0.01 -0.10 0.02 -0.04 3.23 3.12 3n6hB1 TRP 241 HD1 0.01 0.15 -0.26 -0.04 7.22 7.08 3n6hB1 TRP 241 HE1 0.03 -0.00 -0.00 -0.04 10.20 10.19 3n6hB1 TRP 241 HE3 0.01 -0.01 -0.04 -0.04 7.59 7.51 3n6hB1 TRP 241 HZ2 0.05 -0.04 0.00 -0.04 7.44 7.42 3n6hB1 TRP 241 HZ3 0.05 0.08 -0.06 -0.04 7.13 7.17 3n6hB1 TRP 241 HH2 0.04 0.03 -0.09 -0.04 7.19 7.14 3n6hB1 SER 242 H 0.15 0.06 0.18 -0.55 8.46 8.30 3n6hB1 SER 242 HA 0.09 0.22 0.63 -0.75 4.49 4.67 3n6hB1 SER 242 HB2 0.04 0.00 0.16 -0.04 3.95 4.11 3n6hB1 SER 242 HB3 0.05 0.15 0.16 -0.04 3.93 4.25 3n6hB1 LEU 243 H 0.06 0.20 0.12 -0.55 8.37 8.21 3n6hB1 LEU 243 HA 0.14 0.15 0.39 -0.75 4.35 4.27 3n6hB1 LEU 243 HB2 0.04 0.10 0.11 -0.04 1.64 1.86 3n6hB1 LEU 243 HB3 0.03 -0.10 0.13 -0.04 1.64 1.66 3n6hB1 LEU 243 HG 0.05 -0.02 -0.23 -0.04 1.64 1.40 3n6hB1 LEU 243 HD13 0.13 0.03 -0.02 -0.04 0.93 1.03 3n6hB1 LEU 243 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 3n6hB1 ASP 244 H 0.04 0.09 -0.07 -0.55 8.40 7.91 3n6hB1 ASP 244 HA 0.02 0.14 0.35 -0.75 4.63 4.39 3n6hB1 ASP 244 HB2 0.01 -0.05 0.06 -0.04 2.71 2.68 3n6hB1 ASP 244 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.70 3n6hB1 GLU 245 H 0.02 0.02 -0.30 -0.55 8.60 7.80 3n6hB1 GLU 245 HA -0.10 0.05 0.46 -0.75 4.29 3.94 3n6hB1 GLU 245 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 3n6hB1 GLU 245 HB3 -0.28 0.05 -0.06 -0.04 1.99 1.66 3n6hB1 GLU 245 HG2 -0.16 -0.00 0.08 -0.04 2.34 2.22 3n6hB1 GLU 245 HG3 -0.05 -0.02 0.09 -0.04 2.34 2.32 3n6hB1 ALA 246 H 0.14 0.63 -0.18 -0.55 8.40 8.45 3n6hB1 ALA 246 HA 0.22 -0.03 0.22 -0.75 4.34 3.99 3n6hB1 ALA 246 HB3 0.42 0.04 -0.06 -0.04 1.41 1.78 3n6hB1 ILE 247 H 0.16 0.52 -0.22 -0.55 8.25 8.16 3n6hB1 ILE 247 HA 0.02 0.08 0.45 -0.75 4.18 3.97 3n6hB1 ILE 247 HB 0.03 0.02 0.10 -0.04 1.89 2.00 3n6hB1 ILE 247 HG12 -0.10 0.06 -0.03 -0.04 1.49 1.38 3n6hB1 ILE 247 HG13 0.17 0.01 -0.00 -0.04 1.21 1.36 3n6hB1 ILE 247 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 3n6hB1 ILE 247 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.69 3n6hB1 GLN 248 H -0.01 0.45 -0.15 -0.55 8.47 8.21 3n6hB1 GLN 248 HA -0.03 0.03 0.43 -0.75 4.36 4.03 3n6hB1 GLN 248 HB2 -0.04 0.06 0.17 -0.04 2.15 2.30 3n6hB1 GLN 248 HB3 -0.09 0.05 0.18 -0.04 2.02 2.11 3n6hB1 GLN 248 HG2 -0.07 -0.07 -0.01 -0.04 2.40 2.21 3n6hB1 GLN 248 HG3 -0.05 0.00 -0.03 -0.04 2.39 2.26 3n6hB1 GLN 248 HE21 -0.03 -0.02 -0.00 -0.04 6.97 6.88 3n6hB1 GLN 248 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.61 3n6hB1 LEU 249 H -0.10 0.60 -0.08 -0.55 8.37 8.25 3n6hB1 LEU 249 HA -0.10 -0.00 0.40 -0.75 4.35 3.90 3n6hB1 LEU 249 HB2 -0.30 0.11 0.03 -0.04 1.64 1.43 3n6hB1 LEU 249 HB3 -0.25 -0.05 -0.05 -0.04 1.64 1.25 3n6hB1 LEU 249 HG -0.39 0.18 0.02 -0.04 1.64 1.41 3n6hB1 LEU 249 HD13 -1.54 -0.03 -0.10 -0.04 0.93 -0.79 3n6hB1 LEU 249 HD23 -0.26 -0.03 -0.11 -0.04 0.89 0.45 3n6hB1 CYS 250 H 0.08 0.39 -0.29 -0.55 8.50 8.13 3n6hB1 CYS 250 HA 0.11 0.11 0.56 -0.75 4.58 4.61 3n6hB1 CYS 250 HB2 0.23 0.12 0.04 -0.04 2.97 3.32 3n6hB1 CYS 250 HB3 0.23 -0.03 0.02 -0.04 2.97 3.15 3n6hB1 LYS 251 H 0.00 0.34 -0.13 -0.55 8.42 8.08 3n6hB1 LYS 251 HA -0.05 0.09 0.35 -0.75 4.32 3.96 3n6hB1 LYS 251 HB2 -0.02 0.06 0.15 -0.04 1.87 2.02 3n6hB1 LYS 251 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.65 3n6hB1 LYS 251 HG2 -0.05 0.15 0.11 -0.04 1.46 1.63 3n6hB1 LYS 251 HG3 -0.03 -0.11 0.03 -0.04 1.46 1.31 3n6hB1 LYS 251 HD2 -0.04 -0.08 0.06 -0.04 1.69 1.60 3n6hB1 LYS 251 HD3 -0.06 0.09 0.18 -0.04 1.68 1.85 3n6hB1 LYS 251 HE2 -0.06 0.01 0.05 -0.04 2.99 2.95 3n6hB1 LYS 251 HE3 -0.04 -0.13 0.03 -0.04 2.99 2.81 3n6hB1 GLY 252 H 0.00 0.13 -0.19 -0.55 8.43 7.82 3n6hB1 GLY 252 HA2 -0.00 0.17 0.73 -0.51 4.01 4.40 3n6hB1 GLY 252 HA3 0.00 -0.03 0.34 -0.51 4.01 3.81 3n6hB1 LEU 253 H 0.02 0.60 -0.26 -0.55 8.37 8.19 3n6hB1 LEU 253 HA 0.03 0.15 0.58 -0.75 4.35 4.35 3n6hB1 LEU 253 HB2 0.07 0.19 0.09 -0.04 1.64 1.95 3n6hB1 LEU 253 HB3 0.06 -0.14 0.16 -0.04 1.64 1.68 3n6hB1 LEU 253 HG 0.05 -0.02 -0.08 -0.04 1.64 1.55 3n6hB1 LEU 253 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.97 3n6hB1 LEU 253 HD23 0.04 -0.00 -0.15 -0.04 0.89 0.73 3n6hB1 ASN 254 H 0.02 0.18 -0.21 -0.55 8.53 7.97 3n6hB1 ASN 254 HA 0.03 0.15 0.33 -0.75 4.76 4.52 3n6hB1 ASN 254 HB2 0.01 -0.08 0.07 -0.04 2.88 2.83 3n6hB1 ASN 254 HB3 0.02 0.04 -0.03 -0.04 2.79 2.77 3n6hB1 ASN 254 HD21 -0.02 0.31 0.02 -0.04 7.03 7.30 3n6hB1 ASN 254 HD22 -0.00 -0.10 0.05 -0.04 7.74 7.65 3n6hB1 ASP 255 H 0.02 0.05 -0.24 -0.55 8.40 7.68 3n6hB1 ASP 255 HA 0.02 0.19 0.55 -0.75 4.63 4.63 3n6hB1 ASP 255 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 3n6hB1 ASP 255 HB3 0.01 -0.02 0.04 -0.04 2.70 2.70 3n6hB1 VAL 256 H 0.03 0.33 -0.48 -0.55 8.24 7.56 3n6hB1 VAL 256 HA 0.03 0.18 0.85 -0.75 4.13 4.43 3n6hB1 VAL 256 HB 0.04 -0.02 0.15 -0.04 2.12 2.25 3n6hB1 VAL 256 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.75 3n6hB1 VAL 256 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.82 3n6hB1 LEU 257 H 0.04 0.51 0.18 -0.55 8.37 8.55 3n6hB1 LEU 257 HA -0.02 0.16 0.74 -0.75 4.35 4.48 3n6hB1 LEU 257 HB2 0.07 0.05 0.05 -0.04 1.64 1.76 3n6hB1 LEU 257 HB3 0.04 -0.02 -0.15 -0.04 1.64 1.47 3n6hB1 LEU 257 HG 0.06 -0.05 -0.04 -0.04 1.64 1.57 3n6hB1 LEU 257 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.93 3n6hB1 LEU 257 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 3n6hB1 THR 258 H -0.08 0.51 0.33 -0.55 8.28 8.49 3n6hB1 THR 258 HA 0.02 0.15 0.63 -0.75 4.39 4.43 3n6hB1 THR 258 HB -0.18 -0.06 0.00 -0.04 4.32 4.04 3n6hB1 THR 258 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.17 3n6hB1 TYR 259 H -0.22 0.18 0.11 -0.55 8.29 7.81 3n6hB1 TYR 259 HA 0.04 0.24 0.18 -0.75 4.56 4.27 3n6hB1 TYR 259 HB2 0.00 0.02 -0.26 -0.04 3.06 2.77 3n6hB1 TYR 259 HB3 -0.00 0.21 -0.11 -0.04 2.98 3.04 3n6hB1 TYR 259 HD2 -0.05 0.03 -0.55 -0.04 7.15 6.55 3n6hB1 TYR 259 HE2 -0.11 -0.04 -0.20 -0.04 6.85 6.46 3n6hB1 ALA 260 H 0.25 0.79 0.25 -0.55 8.40 9.15 3n6hB1 ALA 260 HA 0.07 0.13 1.05 -0.75 4.34 4.84 3n6hB1 ALA 260 HB3 0.12 0.01 0.02 -0.04 1.41 1.51 3n6hB1 GLU 261 H 0.06 0.47 0.21 -0.55 8.60 8.80 3n6hB1 GLU 261 HA -0.02 0.10 0.80 -0.75 4.29 4.42 3n6hB1 GLU 261 HB2 0.14 0.02 -0.07 -0.04 2.09 2.14 3n6hB1 GLU 261 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 3n6hB1 GLU 261 HG2 -0.06 -0.03 -0.33 -0.04 2.34 1.88 3n6hB1 GLU 261 HG3 -0.06 -0.05 -0.32 -0.04 2.34 1.87 3n6hB1 ASP 262 H -0.10 0.74 0.37 -0.55 8.40 8.85 3n6hB1 ASP 262 HA -0.14 0.13 0.36 -0.75 4.63 4.22 3n6hB1 ASP 262 HB2 -0.12 -0.06 -0.23 -0.04 2.71 2.26 3n6hB1 ASP 262 HB3 -0.12 -0.00 0.00 -0.04 2.70 2.54 3n6hB1 PRO 263 HA -0.51 0.00 0.51 -0.51 4.44 3.93 3n6hB1 PRO 263 HB2 -0.23 -0.02 -0.08 -0.04 2.28 1.91 3n6hB1 PRO 263 HB3 -0.26 0.03 -0.00 -0.04 2.02 1.74 3n6hB1 PRO 263 HG2 -0.96 0.01 0.03 -0.04 2.03 1.07 3n6hB1 PRO 263 HG3 -1.38 0.10 -0.05 -0.04 2.03 0.66 3n6hB1 PRO 263 HD2 -0.32 0.13 0.07 -0.04 3.68 3.53 3n6hB1 PRO 263 HD3 -0.28 0.17 -0.51 -0.04 3.65 2.99 3n6hB1 CYS 264 H -0.22 0.27 -0.06 -0.55 8.50 7.93 3n6hB1 CYS 264 HA 0.00 0.28 0.80 -0.75 4.58 4.90 3n6hB1 CYS 264 HB2 0.05 0.01 -0.19 -0.04 2.97 2.80 3n6hB1 CYS 264 HB3 0.13 0.06 -0.46 -0.04 2.97 2.66 3n6hB1 ILE 265 H 0.01 0.29 0.09 -0.55 8.25 8.09 3n6hB1 ILE 265 HA -0.01 0.16 0.79 -0.75 4.18 4.37 3n6hB1 ILE 265 HB -0.02 0.18 0.03 -0.04 1.89 2.03 3n6hB1 ILE 265 HG12 -0.02 0.03 -0.01 -0.04 1.49 1.45 3n6hB1 ILE 265 HG13 -0.01 -0.17 0.12 -0.04 1.21 1.11 3n6hB1 ILE 265 HG23 0.01 -0.03 0.04 -0.04 0.93 0.91 3n6hB1 ILE 265 HD13 -0.05 0.07 -0.21 -0.04 0.88 0.64 3n6hB1 GLY 266 H 0.02 0.02 0.13 -0.55 8.43 8.05 3n6hB1 GLY 266 HA2 0.06 0.08 0.11 -0.51 4.01 3.75 3n6hB1 GLY 266 HA3 0.04 -0.07 0.31 -0.51 4.01 3.78 3n6hB1 GLU 267 H 0.10 0.35 0.18 -0.55 8.60 8.69 3n6hB1 GLU 267 HA 0.05 0.03 0.45 -0.75 4.29 4.06 3n6hB1 GLU 267 HB2 0.05 -0.07 0.11 -0.04 2.09 2.14 3n6hB1 GLU 267 HB3 0.04 0.20 -0.03 -0.04 1.99 2.17 3n6hB1 GLU 267 HG2 0.05 0.11 0.02 -0.04 2.34 2.49 3n6hB1 GLU 267 HG3 0.07 -0.01 -0.10 -0.04 2.34 2.26 3n6hB1 ASN 268 H 0.05 0.16 0.13 -0.55 8.53 8.33 3n6hB1 ASN 268 HA 0.05 0.04 0.36 -0.75 4.76 4.46 3n6hB1 ASN 268 HB2 0.24 0.15 -0.09 -0.04 2.88 3.13 3n6hB1 ASN 268 HB3 0.15 0.02 0.23 -0.04 2.79 3.15 3n6hB1 ASN 268 HD21 0.04 0.01 0.04 -0.04 7.03 7.07 3n6hB1 ASN 268 HD22 0.04 0.02 0.07 -0.04 7.74 7.83 3n6hB1 GLY 269 H 0.02 0.08 -0.15 -0.55 8.43 7.83 3n6hB1 GLY 269 HA2 -0.05 -0.01 0.29 -0.51 4.01 3.72 3n6hB1 GLY 269 HA3 -0.14 0.12 0.47 -0.51 4.01 3.95 3n6hB1 TYR 270 H 0.15 0.34 -0.69 -0.55 8.29 7.54 3n6hB1 TYR 270 HA 0.00 0.07 0.65 -0.75 4.56 4.54 3n6hB1 TYR 270 HB2 0.02 0.10 0.09 -0.04 3.06 3.23 3n6hB1 TYR 270 HB3 0.02 -0.02 -0.00 -0.04 2.98 2.94 3n6hB1 TYR 270 HD2 0.01 0.07 0.05 -0.04 7.15 7.24 3n6hB1 TYR 270 HE2 0.01 -0.02 0.02 -0.04 6.85 6.83 3n6hB1 SER 271 H 0.10 0.14 0.16 -0.55 8.46 8.31 3n6hB1 SER 271 HA 0.05 0.15 0.60 -0.75 4.49 4.53 3n6hB1 SER 271 HB2 0.02 -0.00 0.17 -0.04 3.95 4.10 3n6hB1 SER 271 HB3 0.01 0.11 0.12 -0.04 3.93 4.13 3n6hB1 GLY 272 H 0.03 0.17 0.20 -0.55 8.43 8.29 3n6hB1 GLY 272 HA2 0.03 0.02 0.24 -0.51 4.01 3.79 3n6hB1 GLY 272 HA3 0.02 0.09 0.39 -0.51 4.01 4.00 3n6hB1 ARG 273 H 0.05 -0.02 -0.21 -0.55 8.46 7.73 3n6hB1 ARG 273 HA 0.05 0.14 0.29 -0.75 4.34 4.07 3n6hB1 ARG 273 HB2 0.08 -0.10 -0.01 -0.04 1.90 1.82 3n6hB1 ARG 273 HB3 0.09 0.15 -0.07 -0.04 1.80 1.93 3n6hB1 ARG 273 HG2 0.08 0.05 -0.02 -0.04 1.67 1.74 3n6hB1 ARG 273 HG3 0.06 -0.18 0.07 -0.04 1.67 1.58 3n6hB1 ARG 273 HD2 0.17 -0.01 -0.05 -0.04 3.22 3.29 3n6hB1 ARG 273 HD3 0.13 0.20 0.17 -0.04 3.22 3.68 3n6hB1 GLU 274 H 0.07 -0.11 -0.24 -0.55 8.60 7.77 3n6hB1 GLU 274 HA 0.07 0.17 0.48 -0.75 4.29 4.26 3n6hB1 GLU 274 HB2 0.15 -0.09 0.13 -0.04 2.09 2.24 3n6hB1 GLU 274 HB3 0.17 0.01 -0.02 -0.04 1.99 2.11 3n6hB1 GLU 274 HG2 0.11 0.09 0.04 -0.04 2.34 2.54 3n6hB1 GLU 274 HG3 0.08 -0.00 0.02 -0.04 2.34 2.39 3n6hB1 ILE 275 H 0.07 0.45 -0.23 -0.55 8.25 7.99 3n6hB1 ILE 275 HA -0.01 -0.04 0.25 -0.75 4.18 3.63 3n6hB1 ILE 275 HB 0.04 0.11 -0.19 -0.04 1.89 1.81 3n6hB1 ILE 275 HG12 0.08 -0.01 -0.17 -0.04 1.49 1.36 3n6hB1 ILE 275 HG13 0.05 0.08 -0.05 -0.04 1.21 1.24 3n6hB1 ILE 275 HG23 0.04 0.02 -0.11 -0.04 0.93 0.84 3n6hB1 ILE 275 HD13 -0.10 -0.02 -0.03 -0.04 0.88 0.69 3n6hB1 ALA 277 HA 0.07 0.08 0.31 -0.75 4.34 4.05 3n6hB1 ALA 277 HB3 0.06 0.03 0.02 -0.04 1.41 1.47 3n6hB1 GLU 278 H 0.05 0.48 -0.81 -0.55 8.60 7.78 3n6hB1 GLU 278 HA 0.01 0.03 0.50 -0.75 4.29 4.08 3n6hB1 GLU 278 HB2 0.00 0.09 0.14 -0.04 2.09 2.28 3n6hB1 GLU 278 HB3 -0.02 -0.11 0.01 -0.04 1.99 1.83 3n6hB1 GLU 278 HG2 -0.03 -0.04 -0.00 -0.04 2.34 2.23 3n6hB1 GLU 278 HG3 -0.02 0.28 0.00 -0.04 2.34 2.56 3n6hB1 PHE 279 H 0.20 0.70 0.29 -0.55 8.34 8.98 3n6hB1 PHE 279 HA 0.02 -0.04 0.42 -0.75 4.62 4.27 3n6hB1 PHE 279 HB2 0.04 -0.05 0.07 -0.04 3.15 3.17 3n6hB1 PHE 279 HB3 0.03 0.10 -0.01 -0.04 3.06 3.14 3n6hB1 PHE 279 HD2 0.06 0.02 -0.23 -0.04 7.28 7.09 3n6hB1 PHE 279 HE2 0.11 0.10 -0.21 -0.04 7.38 7.34 3n6hB1 PHE 279 HZ 0.11 0.00 -0.10 -0.04 7.32 7.29 3n6hB1 ARG 280 H 0.23 0.25 -0.30 -0.55 8.46 8.09 3n6hB1 ARG 280 HA 0.06 0.05 0.37 -0.75 4.34 4.08 3n6hB1 ARG 280 HB2 0.17 0.02 0.09 -0.04 1.90 2.15 3n6hB1 ARG 280 HB3 0.08 0.24 0.09 -0.04 1.80 2.17 3n6hB1 ARG 280 HG2 0.05 -0.05 -0.10 -0.04 1.67 1.53 3n6hB1 ARG 280 HG3 0.11 0.01 0.02 -0.04 1.67 1.78 3n6hB1 ARG 280 HD2 0.08 -0.03 -0.27 -0.04 3.22 2.95 3n6hB1 ARG 280 HD3 0.07 0.34 -0.03 -0.04 3.22 3.55 3n6hB1 ARG 281 H 0.02 0.45 -0.21 -0.55 8.46 8.16 3n6hB1 ARG 281 HA -0.01 0.03 0.40 -0.75 4.34 4.00 3n6hB1 ARG 281 HB2 0.01 0.24 0.18 -0.04 1.90 2.29 3n6hB1 ARG 281 HB3 -0.01 0.06 0.16 -0.04 1.80 1.97 3n6hB1 ARG 281 HG2 -0.01 -0.10 -0.02 -0.04 1.67 1.51 3n6hB1 ARG 281 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 3n6hB1 ARG 281 HD2 0.00 -0.10 0.01 -0.04 3.22 3.09 3n6hB1 ARG 281 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 3n6hB1 ARG 282 H -0.11 0.36 -0.30 -0.55 8.46 7.86 3n6hB1 ARG 282 HA -0.06 0.14 0.69 -0.75 4.34 4.35 3n6hB1 ARG 282 HB2 -0.10 -0.01 0.05 -0.04 1.90 1.80 3n6hB1 ARG 282 HB3 -0.06 -0.10 0.09 -0.04 1.80 1.69 3n6hB1 ARG 282 HG2 -0.03 -0.02 -0.14 -0.04 1.67 1.43 3n6hB1 ARG 282 HG3 -0.04 0.33 0.03 -0.04 1.67 1.96 3n6hB1 ARG 282 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 3n6hB1 ARG 282 HD3 -0.03 -0.07 -0.06 -0.04 3.22 3.03 3n6hB1 THR 283 H -0.27 0.35 -0.02 -0.55 8.28 7.79 3n6hB1 THR 283 HA -0.17 0.16 0.95 -0.75 4.39 4.58 3n6hB1 THR 283 HB -0.27 -0.01 -0.05 -0.04 4.32 3.96 3n6hB1 THR 283 HG23 -0.75 0.01 -0.05 -0.04 1.22 0.39 3n6hB1 GLY 284 H -0.12 0.43 0.07 -0.55 8.43 8.26 3n6hB1 GLY 284 HA2 -0.03 0.08 0.30 -0.51 4.01 3.86 3n6hB1 GLY 284 HA3 -0.03 0.06 0.64 -0.51 4.01 4.17 3n6hB1 ILE 285 H -0.09 -0.04 -0.22 -0.55 8.25 7.35 3n6hB1 ILE 285 HA 0.06 0.22 0.57 -0.75 4.18 4.28 3n6hB1 ILE 285 HB 0.18 -0.10 -0.04 -0.04 1.89 1.90 3n6hB1 ILE 285 HG12 -0.04 -0.01 -0.28 -0.04 1.49 1.12 3n6hB1 ILE 285 HG13 0.05 -0.07 -0.13 -0.04 1.21 1.02 3n6hB1 ILE 285 HG23 0.19 0.07 -0.17 -0.04 0.93 0.97 3n6hB1 ILE 285 HD13 0.06 0.01 -0.19 -0.04 0.88 0.71 3n6hB1 PRO 286 HA 0.08 0.05 0.55 -0.51 4.44 4.61 3n6hB1 PRO 286 HB2 0.16 -0.01 0.13 -0.04 2.28 2.51 3n6hB1 PRO 286 HB3 0.06 -0.00 0.11 -0.04 2.02 2.15 3n6hB1 PRO 286 HG2 0.09 0.21 0.18 -0.04 2.03 2.46 3n6hB1 PRO 286 HG3 0.06 0.02 0.11 -0.04 2.03 2.18 3n6hB1 PRO 286 HD2 0.10 0.14 0.15 -0.04 3.68 4.03 3n6hB1 PRO 286 HD3 0.06 0.26 0.30 -0.04 3.65 4.23 3n6hB1 THR 287 H 0.05 0.13 0.24 -0.55 8.28 8.16 3n6hB1 THR 287 HA 0.09 0.24 1.14 -0.75 4.39 5.11 3n6hB1 THR 287 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 3n6hB1 THR 287 HG23 0.30 0.02 -0.10 -0.04 1.22 1.40 3n6hB1 ALA 288 H -0.06 0.53 0.36 -0.55 8.40 8.68 3n6hB1 ALA 288 HA -0.21 0.34 0.96 -0.75 4.34 4.68 3n6hB1 ALA 288 HB3 -0.45 -0.02 -0.12 -0.04 1.41 0.78 3n6hB1 THR 289 H -0.14 0.43 0.31 -0.55 8.28 8.34 3n6hB1 THR 289 HA -0.08 0.01 0.66 -0.75 4.39 4.23 3n6hB1 THR 289 HB -0.06 0.14 -0.14 -0.04 4.32 4.23 3n6hB1 THR 289 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.03 3n6hB1 ASN 290 H -0.08 0.15 0.07 -0.55 8.53 8.12 3n6hB1 ASN 290 HA -0.07 0.35 0.25 -0.75 4.76 4.54 3n6hB1 ASN 290 HB2 -0.28 0.01 0.08 -0.04 2.88 2.65 3n6hB1 ASN 290 HB3 -0.08 -0.01 -0.04 -0.04 2.79 2.61 3n6hB1 ASN 290 HD21 -0.04 0.04 -0.03 -0.04 7.03 6.97 3n6hB1 ASN 290 HD22 -0.04 -0.04 -0.06 -0.04 7.74 7.56 3n6hB1 ILE 292 HA 0.02 -0.07 0.24 -0.75 4.18 3.61 3n6hB1 ILE 292 HB 0.03 -0.09 -0.02 -0.04 1.89 1.77 3n6hB1 ILE 292 HG12 -0.01 -0.05 -0.08 -0.04 1.49 1.31 3n6hB1 ILE 292 HG13 0.02 0.03 -0.36 -0.04 1.21 0.87 3n6hB1 ILE 292 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 3n6hB1 ILE 292 HD13 0.02 0.05 -0.20 -0.04 0.88 0.71 3n6hB1 ALA 293 H 0.03 0.18 -0.22 -0.55 8.40 7.84 3n6hB1 ALA 293 HA 0.10 0.06 0.68 -0.75 4.34 4.43 3n6hB1 ALA 293 HB3 0.07 0.04 -0.02 -0.04 1.41 1.45 3n6hB1 THR 294 H 0.05 0.10 -0.16 -0.55 8.28 7.72 3n6hB1 THR 294 HA 0.20 0.21 0.34 -0.75 4.39 4.38 3n6hB1 THR 294 HB -0.09 0.02 0.11 -0.04 4.32 4.32 3n6hB1 THR 294 HG23 -0.05 0.03 -0.03 -0.04 1.22 1.12 3n6hB1 ASN 295 H -0.01 0.07 -0.15 -0.55 8.53 7.90 3n6hB1 ASN 295 HA -1.33 0.26 0.45 -0.75 4.76 3.40 3n6hB1 ASN 295 HB2 -0.19 -0.06 0.15 -0.04 2.88 2.73 3n6hB1 ASN 295 HB3 -0.34 0.19 -0.01 -0.04 2.79 2.59 3n6hB1 ASN 295 HD21 0.04 0.00 -0.07 -0.04 7.03 6.97 3n6hB1 ASN 295 HD22 -0.03 0.10 -0.12 -0.04 7.74 7.64 3n6hB1 TRP 296 H -0.06 0.19 0.10 -0.55 7.97 7.66 3n6hB1 TRP 296 HA 0.26 0.16 0.31 -0.75 4.62 4.60 3n6hB1 TRP 296 HB2 0.03 -0.06 0.09 -0.04 3.23 3.25 3n6hB1 TRP 296 HB3 0.07 0.07 -0.02 -0.04 3.23 3.30 3n6hB1 TRP 296 HD1 0.04 -0.02 0.04 -0.04 7.22 7.25 3n6hB1 TRP 296 HE1 0.24 0.01 0.00 -0.04 10.20 10.42 3n6hB1 TRP 296 HE3 0.09 0.04 0.02 -0.04 7.59 7.70 3n6hB1 TRP 296 HZ2 0.06 0.03 -0.03 -0.04 7.44 7.45 3n6hB1 TRP 296 HZ3 -0.10 0.04 -0.05 -0.04 7.13 6.99 3n6hB1 TRP 296 HH2 -0.13 0.06 -0.32 -0.04 7.19 6.76 3n6hB1 ARG 297 H 0.17 -0.02 -0.22 -0.55 8.46 7.84 3n6hB1 ARG 297 HA 0.10 0.13 0.44 -0.75 4.34 4.25 3n6hB1 ARG 297 HB2 0.09 -0.00 0.06 -0.04 1.90 2.01 3n6hB1 ARG 297 HB3 0.09 -0.08 0.01 -0.04 1.80 1.78 3n6hB1 ARG 297 HG2 0.16 0.02 -0.12 -0.04 1.67 1.69 3n6hB1 ARG 297 HG3 0.08 0.03 0.02 -0.04 1.67 1.76 3n6hB1 ARG 297 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 3n6hB1 ARG 297 HD3 0.07 -0.04 -0.05 -0.04 3.22 3.17 3n6hB1 GLU 298 H 0.11 -0.05 -0.29 -0.55 8.60 7.82 3n6hB1 GLU 298 HA 0.21 0.03 0.35 -0.75 4.29 4.12 3n6hB1 GLU 298 HB2 0.08 -0.17 0.07 -0.04 2.09 2.02 3n6hB1 GLU 298 HB3 0.11 0.06 0.17 -0.04 1.99 2.29 3n6hB1 GLU 298 HG2 0.07 0.07 -0.11 -0.04 2.34 2.33 3n6hB1 GLU 298 HG3 0.11 0.01 0.06 -0.04 2.34 2.49 3n6hB1 CYS 300 HA 0.12 -0.06 0.34 -0.75 4.58 4.24 3n6hB1 CYS 300 HB2 0.04 0.04 0.15 -0.04 2.97 3.15 3n6hB1 CYS 300 HB3 -0.27 0.09 0.05 -0.04 2.97 2.80 3n6hB1 HIS 301 H -0.06 0.33 -0.44 -0.55 8.41 7.69 3n6hB1 HIS 301 HA 0.08 0.06 0.46 -0.75 4.63 4.48 3n6hB1 HIS 301 HB2 0.07 0.02 0.16 -0.04 3.26 3.47 3n6hB1 HIS 301 HB3 0.07 -0.07 0.07 -0.04 3.20 3.22 3n6hB1 HIS 301 HD2 0.07 -0.02 -0.02 -0.04 6.97 6.95 3n6hB1 HIS 301 HE1 0.05 -0.04 -0.02 -0.04 7.75 7.69 3n6hB1 ALA 302 H 0.16 0.63 0.27 -0.55 8.40 8.92 3n6hB1 ALA 302 HA 0.11 -0.02 0.34 -0.75 4.34 4.01 3n6hB1 ALA 302 HB3 0.09 -0.00 -0.05 -0.04 1.41 1.41 3n6hB1 ILE 303 H 0.13 0.16 -0.46 -0.55 8.25 7.53 3n6hB1 ILE 303 HA 0.12 0.06 0.40 -0.75 4.18 4.01 3n6hB1 ILE 303 HB 0.22 0.11 0.06 -0.04 1.89 2.24 3n6hB1 ILE 303 HG12 0.19 0.05 -0.08 -0.04 1.49 1.61 3n6hB1 ILE 303 HG13 0.15 -0.10 -0.18 -0.04 1.21 1.04 3n6hB1 ILE 303 HG23 0.30 0.00 0.06 -0.04 0.93 1.26 3n6hB1 ILE 303 HD13 0.25 0.01 -0.07 -0.04 0.88 1.03 3n6hB1 LEU 305 HA 0.07 -0.13 0.27 -0.75 4.35 3.81 3n6hB1 LEU 305 HB2 0.09 0.02 -0.04 -0.04 1.64 1.67 3n6hB1 LEU 305 HB3 0.07 -0.00 -0.03 -0.04 1.64 1.64 3n6hB1 LEU 305 HG 0.11 0.10 0.10 -0.04 1.64 1.91 3n6hB1 LEU 305 HD13 0.09 -0.06 -0.21 -0.04 0.93 0.72 3n6hB1 LEU 305 HD23 0.07 -0.03 0.02 -0.04 0.89 0.91 3n6hB1 GLN 306 H 0.08 0.27 -2.09 -0.55 8.47 6.18 3n6hB1 GLN 306 HA 0.06 0.01 0.31 -0.75 4.36 3.99 3n6hB1 GLN 306 HB2 0.04 0.13 0.11 -0.04 2.15 2.39 3n6hB1 GLN 306 HB3 0.04 -0.06 0.18 -0.04 2.02 2.14 3n6hB1 GLN 306 HG2 0.04 0.16 0.11 -0.04 2.40 2.67 3n6hB1 GLN 306 HG3 0.03 -0.11 -0.04 -0.04 2.39 2.22 3n6hB1 GLN 306 HE21 0.04 -0.04 0.05 -0.04 6.97 6.99 3n6hB1 GLN 306 HE22 0.06 0.15 0.14 -0.04 7.69 7.99 3n6hB1 SER 307 H 0.07 0.54 0.03 -0.55 8.46 8.55 3n6hB1 SER 307 HA 0.07 0.16 0.55 -0.75 4.49 4.52 3n6hB1 SER 307 HB2 0.05 -0.17 -0.05 -0.04 3.95 3.75 3n6hB1 SER 307 HB3 0.06 0.06 0.13 -0.04 3.93 4.13 3n6hB1 VAL 308 H 0.05 0.19 -0.16 -0.55 8.24 7.77 3n6hB1 VAL 308 HA 0.01 0.15 0.79 -0.75 4.13 4.33 3n6hB1 VAL 308 HB -0.02 -0.02 -0.36 -0.04 2.12 1.68 3n6hB1 VAL 308 HG13 -0.01 -0.02 -0.37 -0.04 0.97 0.53 3n6hB1 VAL 308 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 3n6hB1 ASP 309 H -0.02 0.43 0.26 -0.55 8.40 8.52 3n6hB1 ASP 309 HA 0.02 0.20 0.86 -0.75 4.63 4.96 3n6hB1 ASP 309 HB2 -0.03 -0.01 0.24 -0.04 2.71 2.87 3n6hB1 ASP 309 HB3 -0.01 0.04 0.05 -0.04 2.70 2.75 3n6hB1 ILE 310 H -0.13 0.44 0.24 -0.55 8.25 8.25 3n6hB1 ILE 310 HA -0.12 0.51 0.95 -0.75 4.18 4.76 3n6hB1 ILE 310 HB -0.49 -0.16 0.04 -0.04 1.89 1.24 3n6hB1 ILE 310 HG12 -0.18 0.07 -0.18 -0.04 1.49 1.16 3n6hB1 ILE 310 HG13 -0.15 -0.11 -0.59 -0.04 1.21 0.32 3n6hB1 ILE 310 HG23 -0.34 0.01 -0.31 -0.04 0.93 0.25 3n6hB1 ILE 310 HD13 -0.48 -0.01 -0.24 -0.04 0.88 0.11 3n6hB1 PRO 311 HA -0.12 -0.02 0.70 -0.51 4.44 4.49 3n6hB1 PRO 311 HB2 -0.14 0.01 -0.07 -0.04 2.28 2.05 3n6hB1 PRO 311 HB3 -0.08 0.01 -0.04 -0.04 2.02 1.86 3n6hB1 PRO 311 HG2 -0.02 0.05 -0.10 -0.04 2.03 1.92 3n6hB1 PRO 311 HG3 -0.02 0.02 -0.20 -0.04 2.03 1.80 3n6hB1 PRO 311 HD2 -0.04 0.17 0.05 -0.04 3.68 3.83 3n6hB1 PRO 311 HD3 -0.03 0.24 -0.27 -0.04 3.65 3.54 3n6hB1 LEU 312 H -0.16 0.52 0.29 -0.55 8.37 8.47 3n6hB1 LEU 312 HA -0.43 0.15 0.37 -0.75 4.35 3.69 3n6hB1 LEU 312 HB2 -0.12 0.09 -0.03 -0.04 1.64 1.55 3n6hB1 LEU 312 HB3 -0.13 -0.22 -0.32 -0.04 1.64 0.94 3n6hB1 LEU 312 HG -0.16 0.01 -0.39 -0.04 1.64 1.05 3n6hB1 LEU 312 HD13 -0.33 -0.00 -0.39 -0.04 0.93 0.17 3n6hB1 LEU 312 HD23 -0.11 -0.04 -0.28 -0.04 0.89 0.42 3n6hB1 ALA 313 H -0.39 0.69 0.18 -0.55 8.40 8.34 3n6hB1 ALA 313 HA -0.28 0.08 0.73 -0.75 4.34 4.11 3n6hB1 ALA 313 HB3 -0.86 0.04 -0.07 -0.04 1.41 0.47 3n6hB1 ASP 314 H 0.30 0.14 0.09 -0.55 8.40 8.39 3n6hB1 ASP 314 HA 0.28 0.29 0.65 -0.75 4.63 5.10 3n6hB1 ASP 314 HB2 0.15 0.09 0.19 -0.04 2.71 3.10 3n6hB1 ASP 314 HB3 0.32 -0.09 0.18 -0.04 2.70 3.07 3n6hB1 PRO 315 HA 0.26 0.27 0.13 -0.51 4.44 4.59 3n6hB1 PRO 315 HB2 -0.05 0.04 -0.14 -0.04 2.28 2.10 3n6hB1 PRO 315 HB3 0.11 0.02 -0.05 -0.04 2.02 2.06 3n6hB1 PRO 315 HG2 0.16 0.06 0.10 -0.04 2.03 2.31 3n6hB1 PRO 315 HG3 0.22 0.09 0.10 -0.04 2.03 2.41 3n6hB1 PRO 315 HD2 0.31 0.09 0.28 -0.04 3.68 4.32 3n6hB1 PRO 315 HD3 0.36 0.29 0.22 -0.04 3.65 4.48 3n6hB1 HIS 316 H 0.36 0.12 -0.32 -0.55 8.41 8.04 3n6hB1 HIS 316 HA 0.07 0.12 0.53 -0.75 4.63 4.61 3n6hB1 HIS 316 HB2 0.30 -0.03 -0.01 -0.04 3.26 3.49 3n6hB1 HIS 316 HB3 -0.08 0.02 0.08 -0.04 3.20 3.18 3n6hB1 HIS 316 HD2 0.07 0.14 0.08 -0.04 6.97 7.22 3n6hB1 HIS 316 HE1 0.17 0.12 0.01 -0.04 7.75 8.02 3n6hB1 PHE 317 H 0.61 0.38 -0.14 -0.55 8.34 8.64 3n6hB1 PHE 317 HA 0.07 0.16 0.73 -0.75 4.62 4.82 3n6hB1 PHE 317 HB2 0.31 0.01 0.09 -0.04 3.15 3.52 3n6hB1 PHE 317 HB3 -0.06 0.06 0.12 -0.04 3.06 3.14 3n6hB1 PHE 317 HD2 0.15 -0.04 -0.03 -0.04 7.28 7.32 3n6hB1 PHE 317 HE2 0.12 -0.03 -0.09 -0.04 7.38 7.33 3n6hB1 PHE 317 HZ 0.10 -0.01 -0.06 -0.04 7.32 7.31 3n6hB1 TRP 318 H 0.47 0.11 -0.15 -0.55 7.97 7.86 3n6hB1 TRP 318 HA 0.11 0.22 0.90 -0.75 4.62 5.10 3n6hB1 TRP 318 HB2 0.13 0.04 -0.29 -0.04 3.23 3.06 3n6hB1 TRP 318 HB3 0.06 -0.10 -0.18 -0.04 3.23 2.96 3n6hB1 TRP 318 HD1 0.16 -0.02 -0.15 -0.04 7.22 7.17 3n6hB1 TRP 318 HE1 -0.05 0.02 0.01 -0.04 10.20 10.14 3n6hB1 TRP 318 HE3 -0.29 -0.04 -0.13 -0.04 7.59 7.09 3n6hB1 TRP 318 HZ2 -0.20 0.35 -0.21 -0.04 7.44 7.35 3n6hB1 TRP 318 HZ3 -2.43 -0.05 -0.13 -0.04 7.13 4.48 3n6hB1 TRP 318 HH2 -0.61 0.04 -0.57 -0.04 7.19 6.00 3n6hB1 THR 319 H 0.20 0.27 -0.11 -0.55 8.28 8.09 3n6hB1 THR 319 HA 0.11 0.12 0.42 -0.75 4.39 4.29 3n6hB1 THR 319 HB 0.12 -0.07 0.19 -0.04 4.32 4.52 3n6hB1 THR 319 HG23 0.20 0.04 -0.21 -0.04 1.22 1.20 3n6hB1 LEU 320 H 0.07 0.19 0.14 -0.55 8.37 8.23 3n6hB1 LEU 320 HA 0.09 0.11 0.53 -0.75 4.35 4.33 3n6hB1 LEU 320 HB2 0.03 0.00 0.04 -0.04 1.64 1.68 3n6hB1 LEU 320 HB3 0.04 0.07 -0.06 -0.04 1.64 1.65 3n6hB1 LEU 320 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 3n6hB1 LEU 320 HD13 0.00 -0.02 0.01 -0.04 0.93 0.89 3n6hB1 LEU 320 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 3n6hB1 THR 321 H 0.08 0.08 -0.02 -0.55 8.28 7.88 3n6hB1 THR 321 HA 0.03 0.15 0.49 -0.75 4.39 4.31 3n6hB1 THR 321 HB 0.06 0.06 0.02 -0.04 4.32 4.42 3n6hB1 THR 321 HG23 0.04 0.02 0.02 -0.04 1.22 1.25 3n6hB1 GLY 322 H 0.19 0.05 -0.26 -0.55 8.43 7.87 3n6hB1 GLY 322 HA2 0.35 0.01 0.36 -0.51 4.01 4.23 3n6hB1 GLY 322 HA3 0.39 0.40 0.30 -0.51 4.01 4.59 3n6hB1 ALA 323 H 0.20 0.52 -0.38 -0.55 8.40 8.19 3n6hB1 ALA 323 HA -0.14 0.03 0.40 -0.75 4.34 3.88 3n6hB1 ALA 323 HB3 0.17 0.02 -0.04 -0.04 1.41 1.52 3n6hB1 SER 324 H -0.03 0.35 -0.45 -0.55 8.46 7.78 3n6hB1 SER 324 HA -0.39 0.08 0.36 -0.75 4.49 3.79 3n6hB1 SER 324 HB2 -0.06 0.10 0.15 -0.04 3.95 4.11 3n6hB1 SER 324 HB3 -0.13 -0.02 0.03 -0.04 3.93 3.76 3n6hB1 ARG 325 H 0.02 0.32 -0.42 -0.55 8.46 7.83 3n6hB1 ARG 325 HA -0.03 0.03 0.37 -0.75 4.34 3.96 3n6hB1 ARG 325 HB2 0.21 0.12 0.17 -0.04 1.90 2.36 3n6hB1 ARG 325 HB3 0.45 0.00 -0.02 -0.04 1.80 2.19 3n6hB1 ARG 325 HG2 -0.05 -0.03 -0.00 -0.04 1.67 1.55 3n6hB1 ARG 325 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.63 3n6hB1 ARG 325 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3n6hB1 ARG 325 HD3 0.03 0.03 -0.05 -0.04 3.22 3.19 3n6hB1 VAL 326 H -0.04 0.43 -0.04 -0.55 8.24 8.03 3n6hB1 VAL 326 HA -0.08 0.01 0.54 -0.75 4.13 3.85 3n6hB1 VAL 326 HB -0.39 0.18 0.10 -0.04 2.12 1.96 3n6hB1 VAL 326 HG13 -0.27 -0.01 -0.15 -0.04 0.97 0.49 3n6hB1 VAL 326 HG23 -1.26 0.04 -0.00 -0.04 0.95 -0.31 3n6hB1 ALA 327 H -0.57 0.53 -0.25 -0.55 8.40 7.56 3n6hB1 ALA 327 HA -0.62 -0.03 0.31 -0.75 4.34 3.24 3n6hB1 ALA 327 HB3 -1.21 0.06 0.10 -0.04 1.41 0.32 3n6hB1 GLN 328 H -0.24 0.55 -0.10 -0.55 8.47 8.13 3n6hB1 GLN 328 HA -0.13 0.06 0.56 -0.75 4.36 4.11 3n6hB1 GLN 328 HB2 -0.12 0.05 0.19 -0.04 2.15 2.22 3n6hB1 GLN 328 HB3 -0.10 -0.07 -0.01 -0.04 2.02 1.80 3n6hB1 GLN 328 HG2 -0.09 -0.01 0.09 -0.04 2.40 2.34 3n6hB1 GLN 328 HG3 -0.15 0.13 0.11 -0.04 2.39 2.43 3n6hB1 GLN 328 HE21 -0.06 -0.08 -0.03 -0.04 6.97 6.76 3n6hB1 GLN 328 HE22 -0.10 0.16 -0.21 -0.04 7.69 7.51 3n6hB1 LEU 329 H -0.15 0.59 -0.10 -0.55 8.37 8.17 3n6hB1 LEU 329 HA -0.44 -0.03 0.38 -0.75 4.35 3.51 3n6hB1 LEU 329 HB2 -0.17 0.10 0.18 -0.04 1.64 1.70 3n6hB1 LEU 329 HB3 -0.19 0.06 0.15 -0.04 1.64 1.62 3n6hB1 LEU 329 HG -1.07 0.01 -0.11 -0.04 1.64 0.44 3n6hB1 LEU 329 HD13 -1.17 -0.02 0.01 -0.04 0.93 -0.29 3n6hB1 LEU 329 HD23 -0.19 -0.02 -0.03 -0.04 0.89 0.62 3n6hB1 CYS 330 H -0.11 0.81 -0.18 -0.55 8.50 8.47 3n6hB1 CYS 330 HA 0.03 -0.05 0.19 -0.75 4.58 4.00 3n6hB1 CYS 330 HB2 0.07 0.13 0.00 -0.04 2.97 3.13 3n6hB1 CYS 330 HB3 0.10 -0.06 -0.48 -0.04 2.97 2.49 3n6hB1 ASN 331 H -0.02 0.47 -0.18 -0.55 8.53 8.25 3n6hB1 ASN 331 HA 0.06 0.11 0.44 -0.75 4.76 4.62 3n6hB1 ASN 331 HB2 0.01 0.18 0.09 -0.04 2.88 3.13 3n6hB1 ASN 331 HB3 -0.02 0.05 0.14 -0.04 2.79 2.92 3n6hB1 ASN 331 HD21 0.02 -0.09 -0.11 -0.04 7.03 6.81 3n6hB1 ASN 331 HD22 -0.00 0.03 -0.10 -0.04 7.74 7.62 3n6hB1 GLU 332 H -0.02 0.60 -0.14 -0.55 8.60 8.50 3n6hB1 GLU 332 HA 0.11 -0.02 0.36 -0.75 4.29 3.98 3n6hB1 GLU 332 HB2 -0.08 0.13 0.13 -0.04 2.09 2.22 3n6hB1 GLU 332 HB3 0.19 -0.11 0.09 -0.04 1.99 2.12 3n6hB1 GLU 332 HG2 0.04 -0.09 0.04 -0.04 2.34 2.29 3n6hB1 GLU 332 HG3 0.00 0.01 0.04 -0.04 2.34 2.36 3n6hB1 TRP 333 H 0.24 0.36 -0.55 -0.55 7.97 7.48 3n6hB1 TRP 333 HA 0.02 0.09 0.82 -0.75 4.62 4.80 3n6hB1 TRP 333 HB2 0.03 0.14 0.04 -0.04 3.23 3.40 3n6hB1 TRP 333 HB3 0.03 -0.06 0.14 -0.04 3.23 3.30 3n6hB1 TRP 333 HD1 0.02 0.18 -0.81 -0.04 7.22 6.57 3n6hB1 TRP 333 HE1 0.01 -0.06 -0.05 -0.04 10.20 10.06 3n6hB1 TRP 333 HE3 0.05 0.03 -0.02 -0.04 7.59 7.61 3n6hB1 TRP 333 HZ2 0.02 -0.06 -0.01 -0.04 7.44 7.35 3n6hB1 TRP 333 HZ3 0.06 -0.01 -0.00 -0.04 7.13 7.14 3n6hB1 TRP 333 HH2 0.04 -0.04 -0.00 -0.04 7.19 7.14 3n6hB1 GLY 334 H 0.16 0.40 -0.09 -0.55 8.43 8.35 3n6hB1 GLY 334 HA2 0.09 -0.01 0.37 -0.51 4.01 3.95 3n6hB1 GLY 334 HA3 0.09 -0.02 0.48 -0.51 4.01 4.05 3n6hB1 LEU 335 H 0.16 0.16 -0.29 -0.55 8.37 7.86 3n6hB1 LEU 335 HA 0.07 0.15 0.80 -0.75 4.35 4.61 3n6hB1 LEU 335 HB2 0.10 -0.11 -0.01 -0.04 1.64 1.57 3n6hB1 LEU 335 HB3 0.06 0.08 0.10 -0.04 1.64 1.83 3n6hB1 LEU 335 HG 0.21 0.03 -0.10 -0.04 1.64 1.74 3n6hB1 LEU 335 HD13 0.15 -0.04 -0.10 -0.04 0.93 0.90 3n6hB1 LEU 335 HD23 0.09 0.02 0.01 -0.04 0.89 0.97 3n6hB1 THR 336 H 0.01 0.56 0.28 -0.55 8.28 8.58 3n6hB1 THR 336 HA 0.07 0.19 0.88 -0.75 4.39 4.77 3n6hB1 THR 336 HB -0.04 -0.10 -0.02 -0.04 4.32 4.12 3n6hB1 THR 336 HG23 0.03 0.01 -0.05 -0.04 1.22 1.16 3n6hB1 TRP 337 H 0.22 0.20 0.06 -0.55 7.97 7.90 3n6hB1 TRP 337 HA -0.12 0.21 0.72 -0.75 4.62 4.67 3n6hB1 TRP 337 HB2 -0.10 0.02 0.01 -0.04 3.23 3.12 3n6hB1 TRP 337 HB3 -0.07 0.04 0.11 -0.04 3.23 3.27 3n6hB1 TRP 337 HD1 -0.25 -0.01 -0.11 -0.04 7.22 6.80 3n6hB1 TRP 337 HE1 -0.30 0.03 0.13 -0.04 10.20 10.02 3n6hB1 TRP 337 HE3 -0.04 0.02 -0.13 -0.04 7.59 7.40 3n6hB1 TRP 337 HZ2 -0.05 0.01 -0.03 -0.04 7.44 7.32 3n6hB1 TRP 337 HZ3 0.00 0.05 -0.09 -0.04 7.13 7.05 3n6hB1 TRP 337 HH2 0.03 -0.09 -0.20 -0.04 7.19 6.89 3n6hB1 GLY 338 H -0.96 0.45 0.17 -0.55 8.43 7.55 3n6hB1 GLY 338 HA2 -0.94 0.24 0.57 -0.51 4.01 3.38 3n6hB1 GLY 338 HA3 -0.57 -0.00 0.16 -0.51 4.01 3.08 3n6hB1 CYS 339 H -0.49 0.26 0.09 -0.55 8.50 7.81 3n6hB1 CYS 339 HA -0.37 0.06 0.76 -0.75 4.58 4.28 3n6hB1 CYS 339 HB2 -0.50 0.07 -0.09 -0.04 2.97 2.40 3n6hB1 CYS 339 HB3 -0.29 -0.00 -0.08 -0.04 2.97 2.56 3n6hB1 HIS 340 H 0.05 0.03 0.09 -0.55 8.41 8.03 3n6hB1 HIS 340 HA -0.04 0.00 0.62 -0.75 4.63 4.46 3n6hB1 HIS 340 HB2 -0.09 0.00 -0.01 -0.04 3.26 3.12 3n6hB1 HIS 340 HB3 -0.06 0.00 0.04 -0.04 3.20 3.14 3n6hB1 HIS 340 HD2 -0.12 -0.10 -0.23 -0.04 6.97 6.48 3n6hB1 HIS 340 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 3n6hB1 SER 341 H -0.65 0.27 0.10 -0.55 8.46 7.64 3n6hB1 SER 341 HA -0.19 0.14 0.70 -0.75 4.49 4.39 3n6hB1 SER 341 HB2 -0.03 0.20 -0.67 -0.04 3.95 3.41 3n6hB1 SER 341 HB3 0.32 -0.03 -0.29 -0.04 3.93 3.89 3n6hB1 ASN 342 H -0.13 0.25 0.09 -0.55 8.53 8.19 3n6hB1 ASN 342 HA -0.74 0.18 0.45 -0.75 4.76 3.89 3n6hB1 ASN 342 HB2 -0.09 0.00 -0.06 -0.04 2.88 2.69 3n6hB1 ASN 342 HB3 -0.16 0.03 0.10 -0.04 2.79 2.71 3n6hB1 ASN 342 HD21 0.21 -0.00 -0.02 -0.04 7.03 7.17 3n6hB1 ASN 342 HD22 -0.00 0.00 0.06 -0.04 7.74 7.75 3n6hB1 ASN 343 H -0.56 0.17 0.06 -0.55 8.53 7.66 3n6hB1 ASN 343 HA -0.41 -0.02 0.41 -0.75 4.76 3.99 3n6hB1 ASN 343 HB2 -0.60 -0.04 0.08 -0.04 2.88 2.28 3n6hB1 ASN 343 HB3 -1.50 0.08 -0.11 -0.04 2.79 1.22 3n6hB1 ASN 343 HD21 -0.19 0.07 -0.01 -0.04 7.03 6.87 3n6hB1 ASN 343 HD22 -0.19 0.02 0.02 -0.04 7.74 7.54 3n6hB1 HIS 344 H -0.51 0.18 0.16 -0.55 8.41 7.70 3n6hB1 HIS 344 HA 0.08 0.15 0.76 -0.75 4.63 4.87 3n6hB1 HIS 344 HB2 0.16 -0.13 0.02 -0.04 3.26 3.27 3n6hB1 HIS 344 HB3 -0.00 0.08 -0.24 -0.04 3.20 2.99 3n6hB1 HIS 344 HD2 0.06 0.29 0.08 -0.04 6.97 7.35 3n6hB1 HIS 344 HE1 0.22 -0.00 -0.09 -0.04 7.75 7.83 3n6hB1 PHE 345 H 0.53 0.07 0.05 -0.55 8.34 8.43 3n6hB1 PHE 345 HA 0.63 0.33 0.73 -0.75 4.62 5.55 3n6hB1 PHE 345 HB2 0.27 -0.03 0.07 -0.04 3.15 3.41 3n6hB1 PHE 345 HB3 0.28 -0.25 0.19 -0.04 3.06 3.24 3n6hB1 PHE 345 HD2 0.36 0.00 -0.07 -0.04 7.28 7.54 3n6hB1 PHE 345 HE2 0.18 0.04 -0.22 -0.04 7.38 7.34 3n6hB1 PHE 345 HZ -0.15 0.23 -0.51 -0.04 7.32 6.85 3n6hB1 ASP 346 H 0.38 0.12 0.15 -0.55 8.40 8.50 3n6hB1 ASP 346 HA -0.48 0.19 0.50 -0.75 4.63 4.08 3n6hB1 ASP 346 HB2 -0.03 0.04 0.16 -0.04 2.71 2.83 3n6hB1 ASP 346 HB3 -0.21 0.15 0.09 -0.04 2.70 2.68 3n6hB1 ILE 347 H 0.17 0.02 -0.29 -0.55 8.25 7.60 3n6hB1 ILE 347 HA 0.02 0.19 0.60 -0.75 4.18 4.24 3n6hB1 ILE 347 HB 0.14 -0.06 -0.04 -0.04 1.89 1.89 3n6hB1 ILE 347 HG12 0.05 0.07 -0.13 -0.04 1.49 1.43 3n6hB1 ILE 347 HG13 0.08 -0.16 -0.18 -0.04 1.21 0.91 3n6hB1 ILE 347 HG23 0.06 0.05 -0.35 -0.04 0.93 0.66 3n6hB1 ILE 347 HD13 0.05 0.04 -0.11 -0.04 0.88 0.82 3n6hB1 SER 348 H 0.16 0.01 -0.19 -0.55 8.46 7.90 3n6hB1 SER 348 HA 0.13 0.14 0.44 -0.75 4.49 4.45 3n6hB1 SER 348 HB2 0.10 0.03 -0.00 -0.04 3.95 4.04 3n6hB1 SER 348 HB3 0.13 0.06 -0.04 -0.04 3.93 4.04 3n6hB1 LEU 349 H -0.18 0.11 -0.32 -0.55 8.37 7.43 3n6hB1 LEU 349 HA -0.75 0.05 0.36 -0.75 4.35 3.25 3n6hB1 LEU 349 HB2 -0.62 -0.01 0.05 -0.04 1.64 1.02 3n6hB1 LEU 349 HB3 -0.40 0.10 -0.00 -0.04 1.64 1.29 3n6hB1 LEU 349 HG -0.42 0.04 -0.15 -0.04 1.64 1.07 3n6hB1 LEU 349 HD13 -0.30 -0.00 -0.08 -0.04 0.93 0.51 3n6hB1 LEU 349 HD23 -0.68 -0.04 -0.09 -0.04 0.89 0.04 3n6hB1 ALA 350 H -0.19 0.16 -0.60 -0.55 8.40 7.22 3n6hB1 ALA 350 HA -0.17 0.05 0.23 -0.75 4.34 3.69 3n6hB1 ALA 350 HB3 -0.00 0.09 0.12 -0.04 1.41 1.59 3n6hB1 PHE 352 HA 0.11 -0.13 0.36 -0.75 4.62 4.20 3n6hB1 PHE 352 HB2 0.13 -0.03 0.07 -0.04 3.15 3.28 3n6hB1 PHE 352 HB3 0.12 -0.07 0.12 -0.04 3.06 3.19 3n6hB1 PHE 352 HD2 0.00 -0.05 -0.25 -0.04 7.28 6.94 3n6hB1 PHE 352 HE2 -0.13 -0.07 -0.14 -0.04 7.38 6.99 3n6hB1 PHE 352 HZ 0.08 -0.09 -0.09 -0.04 7.32 7.18 3n6hB1 SER 353 H -0.44 0.47 -1.15 -0.55 8.46 6.81 3n6hB1 SER 353 HA 0.04 0.03 0.36 -0.75 4.49 4.17 3n6hB1 SER 353 HB2 -0.32 0.08 0.12 -0.04 3.95 3.78 3n6hB1 SER 353 HB3 -0.22 -0.05 -0.05 -0.04 3.93 3.56 3n6hB1 HIS 354 H 0.01 0.56 0.24 -0.55 8.41 8.68 3n6hB1 HIS 354 HA -0.01 0.10 0.61 -0.75 4.63 4.59 3n6hB1 HIS 354 HB2 -0.02 0.06 0.04 -0.04 3.26 3.30 3n6hB1 HIS 354 HB3 -0.01 -0.07 -0.13 -0.04 3.20 2.95 3n6hB1 HIS 354 HD2 -0.06 0.18 0.17 -0.04 6.97 7.22 3n6hB1 HIS 354 HE1 -0.02 0.09 0.01 -0.04 7.75 7.79 3n6hB1 VAL 355 H 0.14 0.13 -0.31 -0.55 8.24 7.65 3n6hB1 VAL 355 HA 0.02 0.10 0.44 -0.75 4.13 3.94 3n6hB1 VAL 355 HB 0.25 0.12 0.08 -0.04 2.12 2.54 3n6hB1 VAL 355 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 3n6hB1 VAL 355 HG23 0.10 -0.03 -0.01 -0.04 0.95 0.97 3n6hB1 GLY 356 H 0.23 0.63 -0.07 -0.55 8.43 8.66 3n6hB1 GLY 356 HA2 0.42 0.04 0.37 -0.51 4.01 4.32 3n6hB1 GLY 356 HA3 0.27 0.05 0.28 -0.51 4.01 4.10 3n6hB1 ALA 357 H 0.05 0.20 -0.54 -0.55 8.40 7.57 3n6hB1 ALA 357 HA 0.03 0.08 0.29 -0.75 4.34 3.99 3n6hB1 ALA 357 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 3n6hB1 ALA 358 H -0.01 0.22 -0.48 -0.55 8.40 7.59 3n6hB1 ALA 358 HA -0.02 0.21 0.79 -0.75 4.34 4.56 3n6hB1 ALA 358 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.30 3n6hB1 ALA 359 H -0.08 0.20 -0.28 -0.55 8.40 7.68 3n6hB1 ALA 359 HA -0.29 -0.03 0.39 -0.75 4.34 3.66 3n6hB1 ALA 359 HB3 -0.19 0.02 0.05 -0.04 1.41 1.25 3n6hB1 PRO 360 HA -0.02 0.13 0.52 -0.51 4.44 4.55 3n6hB1 PRO 360 HB2 -0.02 -0.04 0.04 -0.04 2.28 2.21 3n6hB1 PRO 360 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 3n6hB1 PRO 360 HG2 -0.07 0.02 0.06 -0.04 2.03 2.00 3n6hB1 PRO 360 HG3 -0.08 -0.04 0.10 -0.04 2.03 1.96 3n6hB1 PRO 360 HD2 -0.20 0.01 -0.07 -0.04 3.68 3.38 3n6hB1 PRO 360 HD3 -0.16 0.19 0.20 -0.04 3.65 3.84 3n6hB1 GLY 361 H 0.01 0.08 0.16 -0.55 8.43 8.13 3n6hB1 GLY 361 HA2 0.02 -0.04 0.34 -0.51 4.01 3.82 3n6hB1 GLY 361 HA3 0.03 0.03 0.45 -0.51 4.01 4.01 3n6hB1 ASN 362 H 0.05 0.13 0.10 -0.55 8.53 8.27 3n6hB1 ASN 362 HA 0.05 0.27 1.00 -0.75 4.76 5.33 3n6hB1 ASN 362 HB2 0.04 -0.03 0.14 -0.04 2.88 2.99 3n6hB1 ASN 362 HB3 0.04 0.02 0.08 -0.04 2.79 2.88 3n6hB1 ASN 362 HD21 0.02 -0.07 -0.05 -0.04 7.03 6.89 3n6hB1 ASN 362 HD22 0.03 0.04 -0.01 -0.04 7.74 7.76 3n6hB1 PRO 363 HA 0.14 -0.06 0.48 -0.51 4.44 4.49 3n6hB1 PRO 363 HB2 0.28 0.09 0.02 -0.04 2.28 2.63 3n6hB1 PRO 363 HB3 0.49 -0.06 0.07 -0.04 2.02 2.48 3n6hB1 PRO 363 HG2 0.15 -0.03 0.00 -0.04 2.03 2.10 3n6hB1 PRO 363 HG3 0.21 0.11 -0.02 -0.04 2.03 2.29 3n6hB1 PRO 363 HD2 0.08 0.14 0.01 -0.04 3.68 3.87 3n6hB1 PRO 363 HD3 0.10 0.23 -0.44 -0.04 3.65 3.49 3n6hB1 THR 364 H -0.02 0.35 0.12 -0.55 8.28 8.17 3n6hB1 THR 364 HA 0.01 0.11 0.42 -0.75 4.39 4.18 3n6hB1 THR 364 HB -0.04 0.02 -0.06 -0.04 4.32 4.21 3n6hB1 THR 364 HG23 -0.17 0.07 -0.23 -0.04 1.22 0.84 3n6hB1 ALA 365 H -0.02 0.05 0.01 -0.55 8.40 7.90 3n6hB1 ALA 365 HA -0.02 0.27 0.36 -0.75 4.34 4.19 3n6hB1 ALA 365 HB3 -0.07 -0.03 -0.26 -0.04 1.41 1.01 3n6hB1 LEU 366 H -0.04 0.58 0.35 -0.55 8.37 8.71 3n6hB1 LEU 366 HA -0.23 0.01 0.55 -0.75 4.35 3.93 3n6hB1 LEU 366 HB2 -0.07 -0.03 0.02 -0.04 1.64 1.52 3n6hB1 LEU 366 HB3 -0.28 -0.04 0.01 -0.04 1.64 1.29 3n6hB1 LEU 366 HG 0.02 0.25 0.06 -0.04 1.64 1.93 3n6hB1 LEU 366 HD13 0.25 -0.03 -0.07 -0.04 0.93 1.05 3n6hB1 LEU 366 HD23 -0.32 -0.01 -0.17 -0.04 0.89 0.35 3n6hB1 ASP 367 H -0.23 0.24 0.13 -0.55 8.40 7.99 3n6hB1 ASP 367 HA -0.16 0.04 0.45 -0.75 4.63 4.21 3n6hB1 ASP 367 HB2 -0.11 0.02 -0.20 -0.04 2.71 2.38 3n6hB1 ASP 367 HB3 0.14 -0.09 -0.16 -0.04 2.70 2.55 3n6hB1 THR 368 H 0.16 0.30 0.11 -0.55 8.28 8.30 3n6hB1 THR 368 HA 0.31 0.04 0.22 -0.75 4.39 4.21 3n6hB1 THR 368 HB -0.00 0.29 0.01 -0.04 4.32 4.58 3n6hB1 THR 368 HG23 0.25 0.02 -0.10 -0.04 1.22 1.34 3n6hB1 HIS 369 H 0.53 0.25 -0.03 -0.55 8.41 8.61 3n6hB1 HIS 369 HA 0.39 0.25 0.78 -0.75 4.63 5.30 3n6hB1 HIS 369 HB2 -0.11 0.01 -0.13 -0.04 3.26 2.99 3n6hB1 HIS 369 HB3 0.01 0.05 0.11 -0.04 3.20 3.33 3n6hB1 HIS 369 HD2 -0.32 0.08 -0.06 -0.04 6.97 6.62 3n6hB1 HIS 369 HE1 -0.08 0.11 -0.33 -0.04 7.75 7.41 3n6hB1 TRP 370 H 0.45 0.12 -0.38 -0.55 7.97 7.61 3n6hB1 TRP 370 HA -0.08 0.12 0.28 -0.75 4.62 4.19 3n6hB1 TRP 370 HB2 0.35 0.01 0.02 -0.04 3.23 3.57 3n6hB1 TRP 370 HB3 0.13 0.06 -0.02 -0.04 3.23 3.37 3n6hB1 TRP 370 HD1 0.12 0.02 -0.11 -0.04 7.22 7.21 3n6hB1 TRP 370 HE1 0.23 0.10 -0.01 -0.04 10.20 10.48 3n6hB1 TRP 370 HE3 -0.11 0.05 -0.06 -0.04 7.59 7.43 3n6hB1 TRP 370 HZ2 0.16 0.02 -0.01 -0.04 7.44 7.58 3n6hB1 TRP 370 HZ3 0.11 0.09 0.04 -0.04 7.13 7.33 3n6hB1 TRP 370 HH2 -0.02 0.00 0.02 -0.04 7.19 7.14 3n6hB1 ILE 371 H -0.03 0.15 -0.24 -0.55 8.25 7.58 3n6hB1 ILE 371 HA -0.38 0.06 0.36 -0.75 4.18 3.48 3n6hB1 ILE 371 HB -0.72 0.04 0.04 -0.04 1.89 1.21 3n6hB1 ILE 371 HG12 -0.28 -0.07 -0.02 -0.04 1.49 1.09 3n6hB1 ILE 371 HG13 -1.13 0.11 -0.22 -0.04 1.21 -0.07 3n6hB1 ILE 371 HG23 -0.67 -0.00 -0.00 -0.04 0.93 0.21 3n6hB1 ILE 371 HD13 -0.52 0.05 -0.10 -0.04 0.88 0.27 3n6hB1 TRP 372 H 0.04 0.32 -0.53 -0.55 7.97 7.25 3n6hB1 TRP 372 HA 0.04 0.15 0.57 -0.75 4.62 4.63 3n6hB1 TRP 372 HB2 -0.13 0.07 0.10 -0.04 3.23 3.23 3n6hB1 TRP 372 HB3 -0.14 -0.03 0.09 -0.04 3.23 3.12 3n6hB1 TRP 372 HD1 -0.12 -0.14 0.06 -0.04 7.22 6.98 3n6hB1 TRP 372 HE1 0.12 0.38 0.09 -0.04 10.20 10.75 3n6hB1 TRP 372 HE3 -0.17 0.05 0.05 -0.04 7.59 7.47 3n6hB1 TRP 372 HZ2 0.28 -0.09 0.11 -0.04 7.44 7.70 3n6hB1 TRP 372 HZ3 -0.21 0.23 0.13 -0.04 7.13 7.24 3n6hB1 TRP 372 HH2 0.11 -0.00 0.01 -0.04 7.19 7.26 3n6hB1 GLN 373 H -0.22 0.25 -0.12 -0.55 8.47 7.84 3n6hB1 GLN 373 HA -0.08 0.26 0.90 -0.75 4.36 4.69 3n6hB1 GLN 373 HB2 -0.17 -0.04 0.07 -0.04 2.15 1.98 3n6hB1 GLN 373 HB3 -0.20 -0.09 0.05 -0.04 2.02 1.74 3n6hB1 GLN 373 HG2 -0.12 -0.09 -0.09 -0.04 2.40 2.05 3n6hB1 GLN 373 HG3 0.12 0.16 0.05 -0.04 2.39 2.68 3n6hB1 GLN 373 HE21 -0.09 -0.12 -0.04 -0.04 6.97 6.69 3n6hB1 GLN 373 HE22 0.11 0.56 0.14 -0.04 7.69 8.46 3n6hB1 GLU 374 H -0.72 0.47 0.11 -0.55 8.60 7.92 3n6hB1 GLU 374 HA -1.23 -0.05 0.48 -0.75 4.29 2.73 3n6hB1 GLU 374 HB2 -1.52 -0.00 -0.00 -0.04 2.09 0.53 3n6hB1 GLU 374 HB3 -0.12 0.04 -0.01 -0.04 1.99 1.86 3n6hB1 GLU 374 HG2 0.25 -0.08 0.06 -0.04 2.34 2.53 3n6hB1 GLU 374 HG3 0.32 -0.03 -0.03 -0.04 2.34 2.57 3n6hB1 GLY 375 H 0.09 0.09 0.11 -0.55 8.43 8.18 3n6hB1 GLY 375 HA2 0.20 -0.01 0.28 -0.51 4.01 3.97 3n6hB1 GLY 375 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 3n6hB1 ASP 376 H -0.17 0.08 -0.30 -0.55 8.40 7.46 3n6hB1 ASP 376 HA 0.07 0.19 0.90 -0.75 4.63 5.03 3n6hB1 ASP 376 HB2 0.02 0.12 -0.21 -0.04 2.71 2.61 3n6hB1 ASP 376 HB3 0.03 0.10 0.16 -0.04 2.70 2.95 3n6hB1 PHE 377 H 0.21 0.26 0.19 -0.55 8.34 8.45 3n6hB1 PHE 377 HA 0.19 0.14 0.83 -0.75 4.62 5.03 3n6hB1 PHE 377 HB2 0.21 0.02 0.08 -0.04 3.15 3.42 3n6hB1 PHE 377 HB3 0.35 -0.02 0.11 -0.04 3.06 3.45 3n6hB1 PHE 377 HD2 0.17 -0.03 -0.10 -0.04 7.28 7.28 3n6hB1 PHE 377 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 3n6hB1 PHE 377 HZ 0.04 -0.01 0.15 -0.04 7.32 7.46 3n6hB1 TYR 378 H -0.27 0.25 0.18 -0.55 8.29 7.90 3n6hB1 TYR 378 HA 0.32 0.09 0.99 -0.75 4.56 5.21 3n6hB1 TYR 378 HB2 -0.03 0.05 0.08 -0.04 3.06 3.11 3n6hB1 TYR 378 HB3 0.09 0.05 0.09 -0.04 2.98 3.17 3n6hB1 TYR 378 HD2 0.19 -0.01 -0.09 -0.04 7.15 7.20 3n6hB1 TYR 378 HE2 0.32 0.07 -0.12 -0.04 6.85 7.08 3n6hB1 LEU 379 H 0.25 0.01 0.19 -0.55 8.37 8.27 3n6hB1 LEU 379 HA -0.03 0.25 0.83 -0.75 4.35 4.64 3n6hB1 LEU 379 HB2 0.09 -0.18 0.06 -0.04 1.64 1.57 3n6hB1 LEU 379 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 3n6hB1 LEU 379 HG -0.40 -0.05 -0.07 -0.04 1.64 1.08 3n6hB1 LEU 379 HD13 -0.26 -0.01 -0.05 -0.04 0.93 0.57 3n6hB1 LEU 379 HD23 -0.18 0.04 -0.19 -0.04 0.89 0.52 3n6hB1 THR 380 H 0.18 0.08 0.03 -0.55 8.28 8.01 3n6hB1 THR 380 HA 0.04 0.15 0.91 -0.75 4.39 4.74 3n6hB1 THR 380 HB 0.04 0.03 -0.08 -0.04 4.32 4.27 3n6hB1 THR 380 HG23 0.06 -0.01 -0.31 -0.04 1.22 0.91 3n6hB1 LYS 381 H 0.01 0.81 0.21 -0.55 8.42 8.90 3n6hB1 LYS 381 HA -0.03 0.11 0.56 -0.75 4.32 4.21 3n6hB1 LYS 381 HB2 -0.00 -0.00 0.02 -0.04 1.87 1.85 3n6hB1 LYS 381 HB3 -0.02 -0.00 0.07 -0.04 1.79 1.81 3n6hB1 LYS 381 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.27 3n6hB1 LYS 381 HG3 0.00 0.07 -0.27 -0.04 1.46 1.22 3n6hB1 LYS 381 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.56 3n6hB1 LYS 381 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 3n6hB1 LYS 381 HE2 -0.00 -0.09 -0.01 -0.04 2.99 2.85 3n6hB1 LYS 381 HE3 0.00 0.35 0.02 -0.04 2.99 3.32 3n6hB1 ASN 382 H 0.02 -0.03 -0.18 -0.55 8.53 7.78 3n6hB1 ASN 382 HA -0.01 0.27 0.84 -0.75 4.76 5.09 3n6hB1 ASN 382 HB2 0.00 0.06 0.12 -0.04 2.88 3.03 3n6hB1 ASN 382 HB3 -0.00 -0.00 -0.07 -0.04 2.79 2.68 3n6hB1 ASN 382 HD21 0.01 0.23 0.06 -0.04 7.03 7.29 3n6hB1 ASN 382 HD22 0.01 -0.03 0.06 -0.04 7.74 7.74 3n6hB1 PRO 383 HA 0.06 -0.02 0.40 -0.51 4.44 4.36 3n6hB1 PRO 383 HB2 0.36 0.20 0.01 -0.04 2.28 2.81 3n6hB1 PRO 383 HB3 0.40 -0.16 0.10 -0.04 2.02 2.32 3n6hB1 PRO 383 HG2 0.05 0.08 -0.04 -0.04 2.03 2.08 3n6hB1 PRO 383 HG3 -0.25 -0.00 -0.01 -0.04 2.03 1.73 3n6hB1 PRO 383 HD2 -0.07 0.21 -0.12 -0.04 3.68 3.66 3n6hB1 PRO 383 HD3 -0.01 0.20 -0.27 -0.04 3.65 3.53 3n6hB1 LEU 384 H -0.04 0.01 0.16 -0.55 8.37 7.95 3n6hB1 LEU 384 HA 0.01 0.17 0.60 -0.75 4.35 4.38 3n6hB1 LEU 384 HB2 -0.14 -0.09 -0.03 -0.04 1.64 1.34 3n6hB1 LEU 384 HB3 -0.06 0.06 0.05 -0.04 1.64 1.64 3n6hB1 LEU 384 HG -0.05 -0.02 0.05 -0.04 1.64 1.57 3n6hB1 LEU 384 HD13 -0.17 0.00 -0.13 -0.04 0.93 0.59 3n6hB1 LEU 384 HD23 -0.06 0.03 0.07 -0.04 0.89 0.89 3n6hB1 GLU 385 H 0.04 0.25 0.18 -0.55 8.60 8.53 3n6hB1 GLU 385 HA 0.25 0.09 0.77 -0.75 4.29 4.64 3n6hB1 GLU 385 HB2 0.14 0.08 -0.13 -0.04 2.09 2.14 3n6hB1 GLU 385 HB3 0.21 0.03 -0.06 -0.04 1.99 2.13 3n6hB1 GLU 385 HG2 0.07 -0.01 -0.17 -0.04 2.34 2.20 3n6hB1 GLU 385 HG3 0.06 -0.00 -0.03 -0.04 2.34 2.33 3n6hB1 ILE 386 H 0.28 0.10 0.08 -0.55 8.25 8.16 3n6hB1 ILE 386 HA 0.07 0.31 0.63 -0.75 4.18 4.44 3n6hB1 ILE 386 HB 0.20 -0.03 0.11 -0.04 1.89 2.12 3n6hB1 ILE 386 HG12 0.20 0.06 -0.18 -0.04 1.49 1.53 3n6hB1 ILE 386 HG13 0.37 -0.07 -0.03 -0.04 1.21 1.44 3n6hB1 ILE 386 HG23 -0.16 0.03 -0.26 -0.04 0.93 0.50 3n6hB1 ILE 386 HD13 0.19 -0.01 -0.12 -0.04 0.88 0.90 3n6hB1 LYS 387 H -0.00 0.71 0.35 -0.55 8.42 8.93 3n6hB1 LYS 387 HA -0.06 0.21 0.87 -0.75 4.32 4.59 3n6hB1 LYS 387 HB2 -0.01 -0.00 0.07 -0.04 1.87 1.89 3n6hB1 LYS 387 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.67 3n6hB1 LYS 387 HG2 -0.02 0.08 0.01 -0.04 1.46 1.49 3n6hB1 LYS 387 HG3 0.02 -0.05 -0.38 -0.04 1.46 1.01 3n6hB1 LYS 387 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 3n6hB1 LYS 387 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 3n6hB1 LYS 387 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 3n6hB1 LYS 387 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 3n6hB1 ASP 388 H -0.11 0.25 0.10 -0.55 8.40 8.10 3n6hB1 ASP 388 HA -0.09 0.07 0.38 -0.75 4.63 4.24 3n6hB1 ASP 388 HB2 -0.03 0.10 0.19 -0.04 2.71 2.92 3n6hB1 ASP 388 HB3 -0.04 0.01 0.19 -0.04 2.70 2.82 3n6hB1 GLY 389 H -0.22 0.38 -0.32 -0.55 8.43 7.72 3n6hB1 GLY 389 HA2 -0.22 -0.08 0.03 -0.51 4.01 3.23 3n6hB1 GLY 389 HA3 -0.05 0.06 0.37 -0.51 4.01 3.88 3n6hB1 LYS 390 H -0.04 0.33 -0.46 -0.55 8.42 7.69 3n6hB1 LYS 390 HA 0.04 0.21 0.91 -0.75 4.32 4.72 3n6hB1 LYS 390 HB2 -0.00 0.05 -0.13 -0.04 1.87 1.75 3n6hB1 LYS 390 HB3 0.02 -0.04 -0.29 -0.04 1.79 1.43 3n6hB1 LYS 390 HG2 0.01 -0.02 -0.32 -0.04 1.46 1.10 3n6hB1 LYS 390 HG3 -0.01 0.12 -0.47 -0.04 1.46 1.05 3n6hB1 LYS 390 HD2 0.01 -0.03 -0.17 -0.04 1.69 1.45 3n6hB1 LYS 390 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 3n6hB1 LYS 390 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 3n6hB1 LYS 390 HE3 -0.00 -0.08 -0.06 -0.04 2.99 2.81 3n6hB1 ILE 391 H 0.05 0.75 0.27 -0.55 8.25 8.77 3n6hB1 ILE 391 HA 0.03 0.29 1.03 -0.75 4.18 4.77 3n6hB1 ILE 391 HB 0.02 -0.00 0.07 -0.04 1.89 1.94 3n6hB1 ILE 391 HG12 0.08 0.01 -0.31 -0.04 1.49 1.24 3n6hB1 ILE 391 HG13 0.12 0.03 -0.28 -0.04 1.21 1.04 3n6hB1 ILE 391 HG23 -0.06 -0.00 -0.22 -0.04 0.93 0.61 3n6hB1 ILE 391 HD13 0.10 -0.02 -0.17 -0.04 0.88 0.74 3n6hB1 LYS 392 H -0.00 0.25 0.18 -0.55 8.42 8.29 3n6hB1 LYS 392 HA -0.02 0.27 0.97 -0.75 4.32 4.78 3n6hB1 LYS 392 HB2 -0.00 -0.02 0.00 -0.04 1.87 1.81 3n6hB1 LYS 392 HB3 -0.00 -0.05 0.14 -0.04 1.79 1.84 3n6hB1 LYS 392 HG2 -0.01 -0.10 -0.05 -0.04 1.46 1.27 3n6hB1 LYS 392 HG3 -0.01 0.23 -0.30 -0.04 1.46 1.34 3n6hB1 LYS 392 HD2 -0.01 0.06 0.01 -0.04 1.69 1.71 3n6hB1 LYS 392 HD3 -0.01 0.09 -0.03 -0.04 1.68 1.68 3n6hB1 LYS 392 HE2 -0.00 -0.05 -0.05 -0.04 2.99 2.85 3n6hB1 LYS 392 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 3n6hB1 LEU 393 H -0.05 0.51 0.30 -0.55 8.37 8.58 3n6hB1 LEU 393 HA -0.11 -0.02 0.55 -0.75 4.35 4.02 3n6hB1 LEU 393 HB2 -0.06 0.03 0.17 -0.04 1.64 1.74 3n6hB1 LEU 393 HB3 -0.11 0.06 0.09 -0.04 1.64 1.64 3n6hB1 LEU 393 HG -0.14 0.05 0.00 -0.04 1.64 1.51 3n6hB1 LEU 393 HD13 -0.10 0.00 0.04 -0.04 0.93 0.83 3n6hB1 LEU 393 HD23 -0.62 -0.02 -0.15 -0.04 0.89 0.06 3n6hB1 ASN 394 H -0.03 0.08 0.19 -0.55 8.53 8.22 3n6hB1 ASN 394 HA -0.00 0.15 0.67 -0.75 4.76 4.82 3n6hB1 ASN 394 HB2 0.01 -0.14 0.21 -0.04 2.88 2.91 3n6hB1 ASN 394 HB3 0.00 0.10 0.14 -0.04 2.79 2.99 3n6hB1 ASN 394 HD21 0.03 0.25 0.25 -0.04 7.03 7.52 3n6hB1 ASN 394 HD22 0.01 0.05 0.12 -0.04 7.74 7.88 3n6hB1 ASP 395 H 0.01 0.08 0.13 -0.55 8.40 8.07 3n6hB1 ASP 395 HA 0.01 0.00 0.68 -0.75 4.63 4.57 3n6hB1 ASP 395 HB2 0.00 0.00 0.13 -0.04 2.71 2.81 3n6hB1 ASP 395 HB3 0.00 0.00 0.03 -0.04 2.70 2.69 3n6hB1 LYS 396 H 0.02 -0.03 -0.22 -0.55 8.42 7.63 3n6hB1 LYS 396 HA 0.01 0.13 0.49 -0.75 4.32 4.19 3n6hB1 LYS 396 HB2 0.02 -0.06 0.06 -0.04 1.87 1.86 3n6hB1 LYS 396 HB3 0.01 0.11 -0.05 -0.04 1.79 1.82 3n6hB1 LYS 396 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 3n6hB1 LYS 396 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 3n6hB1 LYS 396 HD2 0.01 -0.20 -0.10 -0.04 1.69 1.36 3n6hB1 LYS 396 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 3n6hB1 LYS 396 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 3n6hB1 LYS 396 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 3n6hB1 PRO 397 HA -0.02 0.12 0.06 -0.51 4.44 4.09 3n6hB1 PRO 397 HB2 -0.05 0.07 -0.21 -0.04 2.28 2.05 3n6hB1 PRO 397 HB3 -0.04 0.01 -0.23 -0.04 2.02 1.73 3n6hB1 PRO 397 HG2 -0.03 -0.05 0.01 -0.04 2.03 1.92 3n6hB1 PRO 397 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 3n6hB1 PRO 397 HD2 -0.00 -0.02 0.18 -0.04 3.68 3.80 3n6hB1 PRO 397 HD3 -0.01 0.23 0.08 -0.04 3.65 3.92 3n6hB1 GLY 398 H -0.07 0.69 0.05 -0.55 8.43 8.56 3n6hB1 GLY 398 HA2 -0.10 0.25 0.43 -0.51 4.01 4.07 3n6hB1 GLY 398 HA3 -0.07 0.05 0.57 -0.51 4.01 4.05 3n6hB1 LEU 399 H -0.09 0.13 0.25 -0.55 8.37 8.11 3n6hB1 LEU 399 HA -0.41 0.10 0.69 -0.75 4.35 3.97 3n6hB1 LEU 399 HB2 -0.03 -0.05 0.17 -0.04 1.64 1.69 3n6hB1 LEU 399 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 3n6hB1 LEU 399 HG -0.10 -0.00 0.09 -0.04 1.64 1.59 3n6hB1 LEU 399 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 3n6hB1 LEU 399 HD23 -0.13 -0.01 0.03 -0.04 0.89 0.74 3n6hB1 GLY 400 H -0.02 0.27 -0.31 -0.55 8.43 7.83 3n6hB1 GLY 400 HA2 0.03 0.07 0.10 -0.51 4.01 3.70 3n6hB1 GLY 400 HA3 0.07 0.08 0.44 -0.51 4.01 4.09 3n6hB1 ILE 401 H 0.01 0.06 -0.09 -0.55 8.25 7.68 3n6hB1 ILE 401 HA 0.02 0.17 0.68 -0.75 4.18 4.29 3n6hB1 ILE 401 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 3n6hB1 ILE 401 HG12 0.02 -0.01 -0.14 -0.04 1.49 1.32 3n6hB1 ILE 401 HG13 0.02 0.12 -0.36 -0.04 1.21 0.95 3n6hB1 ILE 401 HG23 0.02 -0.04 -0.34 -0.04 0.93 0.53 3n6hB1 ILE 401 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 3n6hB1 GLU 402 H 0.02 0.17 0.09 -0.55 8.60 8.33 3n6hB1 GLU 402 HA 0.02 0.21 0.89 -0.75 4.29 4.65 3n6hB1 GLU 402 HB2 0.01 -0.12 0.17 -0.04 2.09 2.11 3n6hB1 GLU 402 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 3n6hB1 GLU 402 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 3n6hB1 GLU 402 HG3 0.01 0.02 -0.16 -0.04 2.34 2.17 3n6hB1 LEU 403 H 0.02 0.24 0.01 -0.55 8.37 8.09 3n6hB1 LEU 403 HA 0.02 0.02 0.35 -0.75 4.35 3.99 3n6hB1 LEU 403 HB2 0.01 0.03 0.01 -0.04 1.64 1.65 3n6hB1 LEU 403 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 3n6hB1 LEU 403 HG 0.01 -0.06 -0.09 -0.04 1.64 1.45 3n6hB1 LEU 403 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 3n6hB1 LEU 403 HD23 0.00 0.01 -0.09 -0.04 0.89 0.78 3n6hB1 ASN 404 H 0.01 0.68 0.33 -0.55 8.53 9.00 3n6hB1 ASN 404 HA 0.00 0.25 0.70 -0.75 4.76 4.96 3n6hB1 ASN 404 HB2 -0.01 0.00 -0.21 -0.04 2.88 2.62 3n6hB1 ASN 404 HB3 -0.02 0.05 -0.13 -0.04 2.79 2.64 3n6hB1 ASN 404 HD21 -0.03 0.00 -0.06 -0.04 7.03 6.91 3n6hB1 ASN 404 HD22 -0.03 0.05 -0.13 -0.04 7.74 7.59 3n6hB1 ASP 406 HA 0.03 0.01 0.32 -0.75 4.63 4.24 3n6hB1 ASP 406 HB2 0.01 -0.06 -0.01 -0.04 2.71 2.61 3n6hB1 ASP 406 HB3 0.03 0.04 -0.05 -0.04 2.70 2.68 3n6hB1 ASN 407 H 0.01 0.17 -0.48 -0.55 8.53 7.69 3n6hB1 ASN 407 HA 0.19 0.01 0.49 -0.75 4.76 4.70 3n6hB1 ASN 407 HB2 -0.07 0.13 0.17 -0.04 2.88 3.07 3n6hB1 ASN 407 HB3 -0.27 0.05 0.12 -0.04 2.79 2.65 3n6hB1 ASN 407 HD21 -0.23 -0.05 0.05 -0.04 7.03 6.75 3n6hB1 ASN 407 HD22 -0.43 0.58 0.20 -0.04 7.74 8.05 3n6hB1 VAL 408 H 0.03 0.50 0.17 -0.55 8.24 8.39 3n6hB1 VAL 408 HA 0.02 0.03 0.48 -0.75 4.13 3.91 3n6hB1 VAL 408 HB 0.00 0.01 -0.06 -0.04 2.12 2.04 3n6hB1 VAL 408 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 3n6hB1 VAL 408 HG23 -0.02 0.05 0.05 -0.04 0.95 1.00 3n6hB1 LEU 409 H 0.05 0.22 -0.26 -0.55 8.37 7.84 3n6hB1 LEU 409 HA 0.08 0.08 0.39 -0.75 4.35 4.15 3n6hB1 LEU 409 HB2 0.05 0.15 0.11 -0.04 1.64 1.91 3n6hB1 LEU 409 HB3 0.06 -0.01 0.04 -0.04 1.64 1.69 3n6hB1 LEU 409 HG 0.01 -0.06 -0.06 -0.04 1.64 1.48 3n6hB1 LEU 409 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 3n6hB1 LEU 409 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 3n6hB1 LYS 410 H 0.13 0.36 -0.22 -0.55 8.42 8.13 3n6hB1 LYS 410 HA 0.06 0.06 0.59 -0.75 4.32 4.27 3n6hB1 LYS 410 HB2 0.33 0.10 0.19 -0.04 1.87 2.45 3n6hB1 LYS 410 HB3 0.13 -0.02 0.03 -0.04 1.79 1.89 3n6hB1 LYS 410 HG2 0.09 -0.03 -0.00 -0.04 1.46 1.47 3n6hB1 LYS 410 HG3 0.13 0.12 -0.08 -0.04 1.46 1.60 3n6hB1 LYS 410 HD2 0.19 -0.01 -0.03 -0.04 1.69 1.81 3n6hB1 LYS 410 HD3 0.12 -0.00 -0.00 -0.04 1.68 1.75 3n6hB1 LYS 410 HE2 0.07 -0.00 -0.03 -0.04 2.99 2.98 3n6hB1 LYS 410 HE3 0.08 -0.02 -0.06 -0.04 2.99 2.95 3n6hB1 ALA 411 H 0.12 0.59 0.01 -0.55 8.40 8.58 3n6hB1 ALA 411 HA -0.18 0.08 0.61 -0.75 4.34 4.09 3n6hB1 ALA 411 HB3 -0.07 0.02 0.18 -0.04 1.41 1.50 3n6hB1 HIS 412 H 0.10 0.30 -0.37 -0.55 8.41 7.90 3n6hB1 HIS 412 HA -0.04 0.26 0.66 -0.75 4.63 4.76 3n6hB1 HIS 412 HB2 -0.04 0.02 0.07 -0.04 3.26 3.27 3n6hB1 HIS 412 HB3 -0.02 0.08 0.14 -0.04 3.20 3.36 3n6hB1 HIS 412 HD2 -0.01 -0.02 -0.06 -0.04 6.97 6.83 3n6hB1 HIS 412 HE1 -0.05 -0.04 0.05 -0.04 7.75 7.67 3n6hB1 GLU 413 H 0.01 0.35 -0.23 -0.55 8.60 8.18 3n6hB1 GLU 413 HA -0.16 0.03 0.49 -0.75 4.29 3.89 3n6hB1 GLU 413 HB2 -0.03 0.14 0.22 -0.04 2.09 2.38 3n6hB1 GLU 413 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.89 3n6hB1 GLU 413 HG2 0.03 0.27 0.15 -0.04 2.34 2.75 3n6hB1 GLU 413 HG3 0.01 -0.07 0.05 -0.04 2.34 2.29 3n6hB1 LEU 414 H -0.10 0.40 -0.17 -0.55 8.37 7.96 3n6hB1 LEU 414 HA -0.18 0.04 0.42 -0.75 4.35 3.87 3n6hB1 LEU 414 HB2 -0.18 0.02 0.11 -0.04 1.64 1.55 3n6hB1 LEU 414 HB3 -0.18 0.08 0.16 -0.04 1.64 1.66 3n6hB1 LEU 414 HG -0.46 -0.01 -0.22 -0.04 1.64 0.90 3n6hB1 LEU 414 HD13 -0.37 -0.01 -0.02 -0.04 0.93 0.50 3n6hB1 LEU 414 HD23 -0.28 0.03 -0.20 -0.04 0.89 0.39 3n6hB1 HIS 415 H -0.04 0.42 -0.19 -0.55 8.41 8.05 3n6hB1 HIS 415 HA -0.19 -0.00 0.31 -0.75 4.63 4.00 3n6hB1 HIS 415 HB2 -0.08 -0.12 -0.06 -0.04 3.26 2.96 3n6hB1 HIS 415 HB3 -0.14 0.27 0.04 -0.04 3.20 3.32 3n6hB1 HIS 415 HD2 -0.06 0.07 -0.34 -0.04 6.97 6.60 3n6hB1 HIS 415 HE1 0.01 -0.09 0.02 -0.04 7.75 7.64 3n6hB1 LYS 416 H -0.17 0.45 -0.23 -0.55 8.42 7.91 3n6hB1 LYS 416 HA -0.07 0.01 0.42 -0.75 4.32 3.93 3n6hB1 LYS 416 HB2 -0.19 0.08 0.15 -0.04 1.87 1.87 3n6hB1 LYS 416 HB3 -0.11 -0.06 0.02 -0.04 1.79 1.60 3n6hB1 LYS 416 HG2 -0.13 -0.07 0.03 -0.04 1.46 1.26 3n6hB1 LYS 416 HG3 -0.48 0.07 0.04 -0.04 1.46 1.05 3n6hB1 LYS 416 HD2 -0.27 -0.05 -0.03 -0.04 1.69 1.30 3n6hB1 LYS 416 HD3 -0.36 0.01 -0.07 -0.04 1.68 1.22 3n6hB1 LYS 416 HE2 -0.08 0.03 -0.00 -0.04 2.99 2.90 3n6hB1 LYS 416 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 3n6hB1 LYS 417 H -0.16 0.35 -0.38 -0.55 8.42 7.68 3n6hB1 LYS 417 HA -0.10 -0.03 0.46 -0.75 4.32 3.90 3n6hB1 LYS 417 HB2 -0.22 0.23 0.14 -0.04 1.87 1.98 3n6hB1 LYS 417 HB3 -0.15 -0.10 0.02 -0.04 1.79 1.52 3n6hB1 LYS 417 HG2 -0.11 0.13 0.04 -0.04 1.46 1.48 3n6hB1 LYS 417 HG3 -0.11 -0.08 -0.00 -0.04 1.46 1.22 3n6hB1 LYS 417 HD2 -0.07 0.02 0.02 -0.04 1.69 1.62 3n6hB1 LYS 417 HD3 -0.06 -0.07 -0.02 -0.04 1.68 1.50 3n6hB1 LYS 417 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 3n6hB1 LYS 417 HE3 -0.07 0.03 0.01 -0.04 2.99 2.92 3n6hB1 LEU 418 H -0.24 0.27 -0.41 -0.55 8.37 7.45 3n6hB1 LEU 418 HA -0.19 0.00 0.34 -0.75 4.35 3.75 3n6hB1 LEU 418 HB2 -0.37 0.29 0.06 -0.04 1.64 1.58 3n6hB1 LEU 418 HB3 -0.24 -0.01 -0.14 -0.04 1.64 1.21 3n6hB1 LEU 418 HG -0.24 -0.04 0.01 -0.04 1.64 1.33 3n6hB1 LEU 418 HD13 -0.69 0.07 -0.09 -0.04 0.93 0.18 3n6hB1 LEU 418 HD23 -0.35 -0.03 -0.09 -0.04 0.89 0.38 3n6hB1 PRO 419 HA -0.05 0.10 0.52 -0.51 4.44 4.50 3n6hB1 PRO 419 HB2 -0.03 -0.04 0.10 -0.04 2.28 2.28 3n6hB1 PRO 419 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.06 3n6hB1 PRO 419 HG2 -0.02 0.01 0.12 -0.04 2.03 2.10 3n6hB1 PRO 419 HG3 -0.03 0.06 0.12 -0.04 2.03 2.13 3n6hB1 PRO 419 HD2 -0.07 0.07 0.23 -0.04 3.68 3.87 3n6hB1 PRO 419 HD3 -0.09 0.16 0.23 -0.04 3.65 3.91 3n6hB1 ASN 420 H -0.07 0.24 0.05 -0.55 8.53 8.20 3n6hB1 ASN 420 HA -0.04 0.15 0.82 -0.75 4.76 4.94 3n6hB1 ASN 420 HB2 -0.02 0.03 -0.11 -0.04 2.88 2.74 3n6hB1 ASN 420 HB3 -0.02 0.08 0.01 -0.04 2.79 2.82 3n6hB1 ASN 420 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 3n6hB1 ASN 420 HD22 0.01 0.05 -0.01 -0.04 7.74 7.74 3n6hB1 GLY 421 H -0.02 0.08 0.12 -0.55 8.43 8.07 3n6hB1 GLY 421 HA2 -0.21 0.25 0.56 -0.51 4.01 4.09 3n6hB1 GLY 421 HA3 0.01 -0.03 0.26 -0.51 4.01 3.74 3n6hB1 ALA 422 H -0.00 0.05 -0.10 -0.55 8.40 7.80 3n6hB1 ALA 422 HA 0.03 0.04 0.64 -0.75 4.34 4.30 3n6hB1 ALA 422 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 3n6hB1 ARG 423 H 0.01 0.07 0.12 -0.55 8.46 8.11 3n6hB1 ARG 423 HA -0.02 0.13 0.51 -0.75 4.34 4.20 3n6hB1 ARG 423 HB2 -0.02 0.01 0.14 -0.04 1.90 1.99 3n6hB1 ARG 423 HB3 -0.02 -0.03 0.13 -0.04 1.80 1.83 3n6hB1 ARG 423 HG2 -0.07 -0.04 -0.24 -0.04 1.67 1.28 3n6hB1 ARG 423 HG3 -0.10 0.04 0.03 -0.04 1.67 1.60 3n6hB1 ARG 423 HD2 -0.12 0.00 0.03 -0.04 3.22 3.09 3n6hB1 ARG 423 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.07 3n6hB1 ASN 424 H -0.02 0.22 0.07 -0.55 8.53 8.25 3n6hB1 ASN 424 HA 0.00 0.07 0.60 -0.75 4.76 4.68 3n6hB1 ASN 424 HB2 0.01 0.11 -0.15 -0.04 2.88 2.81 3n6hB1 ASN 424 HB3 0.02 0.05 0.12 -0.04 2.79 2.93 3n6hB1 ASN 424 HD21 0.06 0.04 0.01 -0.04 7.03 7.10 3n6hB1 ASN 424 HD22 0.03 0.02 0.01 -0.04 7.74 7.77 3n6hB1 ASP 425 H 0.01 0.19 0.03 -0.55 8.40 8.08 3n6hB1 ASP 425 HA 0.01 0.26 0.39 -0.75 4.63 4.53 3n6hB1 ASP 425 HB2 0.03 0.17 -0.42 -0.04 2.71 2.45 3n6hB1 ASP 425 HB3 0.01 -0.05 -0.33 -0.04 2.70 2.29 3n6hB1 ALA 426 H 0.11 -0.07 -0.46 -0.55 8.40 7.43 3n6hB1 ALA 426 HA 0.16 0.19 0.64 -0.75 4.34 4.58 3n6hB1 ALA 426 HB3 0.37 0.02 0.06 -0.04 1.41 1.82 3n6hB1 ILE 427 H 0.08 0.13 -0.07 -0.55 8.25 7.84 3n6hB1 ILE 427 HA 0.08 0.03 0.46 -0.75 4.18 3.99 3n6hB1 ILE 427 HB 0.06 0.09 0.13 -0.04 1.89 2.13 3n6hB1 ILE 427 HG12 0.06 -0.08 0.10 -0.04 1.49 1.53 3n6hB1 ILE 427 HG13 0.04 -0.00 0.09 -0.04 1.21 1.29 3n6hB1 ILE 427 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.87 3n6hB1 ILE 427 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 3n6hB1 PRO 428 HA 0.29 0.01 0.32 -0.51 4.44 4.55 3n6hB1 PRO 428 HB2 0.06 0.07 -0.01 -0.04 2.28 2.35 3n6hB1 PRO 428 HB3 0.17 -0.02 -0.04 -0.04 2.02 2.08 3n6hB1 PRO 428 HG2 0.08 0.30 -0.29 -0.04 2.03 2.08 3n6hB1 PRO 428 HG3 0.08 -0.10 -0.06 -0.04 2.03 1.91 3n6hB1 PRO 428 HD2 0.04 0.15 -0.19 -0.04 3.68 3.64 3n6hB1 PRO 428 HD3 0.06 -0.01 0.10 -0.04 3.65 3.76 3n6hB1 GLN 430 HA 0.09 0.04 0.25 -0.75 4.36 3.99 3n6hB1 GLN 430 HB2 -0.28 0.07 -0.04 -0.04 2.15 1.87 3n6hB1 GLN 430 HB3 -0.14 -0.16 0.08 -0.04 2.02 1.75 3n6hB1 GLN 430 HG2 0.06 0.32 0.29 -0.04 2.40 3.03 3n6hB1 GLN 430 HG3 -0.01 -0.12 0.10 -0.04 2.39 2.32 3n6hB1 GLN 430 HE21 0.31 0.19 0.05 -0.04 6.97 7.48 3n6hB1 GLN 430 HE22 0.25 0.58 0.20 -0.04 7.69 8.68 3n6hB1 PHE 431 H 0.14 0.44 0.13 -0.55 8.34 8.49 3n6hB1 PHE 431 HA -0.08 0.05 0.58 -0.75 4.62 4.42 3n6hB1 PHE 431 HB2 -0.20 0.16 0.09 -0.04 3.15 3.16 3n6hB1 PHE 431 HB3 -0.22 0.06 -0.01 -0.04 3.06 2.86 3n6hB1 PHE 431 HD2 -0.06 0.18 0.05 -0.04 7.28 7.41 3n6hB1 PHE 431 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.31 3n6hB1 PHE 431 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 3n6hB1 TYR 432 H 0.07 0.17 -0.08 -0.55 8.29 7.89 3n6hB1 TYR 432 HA -0.19 0.11 0.81 -0.75 4.56 4.53 3n6hB1 TYR 432 HB2 -0.17 0.04 -0.01 -0.04 3.06 2.88 3n6hB1 TYR 432 HB3 -0.47 0.01 -0.11 -0.04 2.98 2.37 3n6hB1 TYR 432 HD2 -0.17 0.05 -0.04 -0.04 7.15 6.95 3n6hB1 TYR 432 HE2 -0.09 -0.05 -0.03 -0.04 6.85 6.64 3n6hB1 TYR 433 H 0.19 0.15 -0.16 -0.55 8.29 7.92 3n6hB1 TYR 433 HA 0.12 0.21 0.74 -0.75 4.56 4.87 3n6hB1 TYR 433 HB2 0.40 -0.05 0.05 -0.04 3.06 3.42 3n6hB1 TYR 433 HB3 0.21 0.03 -0.07 -0.04 2.98 3.11 3n6hB1 TYR 433 HD2 0.15 0.02 -0.11 -0.04 7.15 7.16 3n6hB1 TYR 433 HE2 0.06 0.04 -0.16 -0.04 6.85 6.74 3n6hB1 PRO 434 HA 0.05 0.07 0.66 -0.51 4.44 4.71 3n6hB1 PRO 434 HB2 0.05 -0.06 0.10 -0.04 2.28 2.33 3n6hB1 PRO 434 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.08 3n6hB1 PRO 434 HG2 0.03 -0.06 0.08 -0.04 2.03 2.04 3n6hB1 PRO 434 HG3 -0.02 0.14 0.07 -0.04 2.03 2.19 3n6hB1 PRO 434 HD2 0.12 0.03 0.16 -0.04 3.68 3.95 3n6hB1 PRO 434 HD3 0.05 0.24 -0.11 -0.04 3.65 3.78 3n6hB1 GLY 435 H 0.10 0.18 0.26 -0.55 8.43 8.42 3n6hB1 GLY 435 HA2 0.07 -0.04 0.33 -0.51 4.01 3.86 3n6hB1 GLY 435 HA3 0.07 0.10 0.67 -0.51 4.01 4.34 3n6hB1 TRP 436 H 0.35 0.40 -0.04 -0.55 7.97 8.13 3n6hB1 TRP 436 HA 0.04 -0.07 0.25 -0.75 4.62 4.09 3n6hB1 TRP 436 HB2 0.18 0.16 0.17 -0.04 3.23 3.69 3n6hB1 TRP 436 HB3 0.11 0.05 0.15 -0.04 3.23 3.50 3n6hB1 TRP 436 HD1 0.03 -0.10 -0.03 -0.04 7.22 7.08 3n6hB1 TRP 436 HE1 -0.01 0.62 0.02 -0.04 10.20 10.78 3n6hB1 TRP 436 HE3 0.09 -0.06 -0.27 -0.04 7.59 7.32 3n6hB1 TRP 436 HZ2 0.08 0.03 -0.07 -0.04 7.44 7.44 3n6hB1 TRP 436 HZ3 0.12 -0.06 -0.16 -0.04 7.13 6.98 3n6hB1 TRP 436 HH2 0.20 0.06 -0.48 -0.04 7.19 6.93 3n6hB1 LYS 437 H -0.65 0.16 0.19 -0.55 8.42 7.57 3n6hB1 LYS 437 HA -0.17 0.09 0.90 -0.75 4.32 4.38 3n6hB1 LYS 437 HB2 -0.15 0.09 0.03 -0.04 1.87 1.80 3n6hB1 LYS 437 HB3 -0.31 -0.03 0.03 -0.04 1.79 1.44 3n6hB1 LYS 437 HG2 -0.14 0.13 0.04 -0.04 1.46 1.44 3n6hB1 LYS 437 HG3 -0.06 -0.04 0.12 -0.04 1.46 1.44 3n6hB1 LYS 437 HD2 -0.07 0.02 0.02 -0.04 1.69 1.61 3n6hB1 LYS 437 HD3 -0.11 -0.03 0.01 -0.04 1.68 1.51 3n6hB1 LYS 437 HE2 -0.02 -0.00 0.04 -0.04 2.99 2.96 3n6hB1 LYS 437 HE3 -0.03 -0.05 0.02 -0.04 2.99 2.89 3n6hB1 PHE 438 H -0.12 0.05 0.14 -0.55 8.34 7.85 3n6hB1 PHE 438 HA -0.72 0.23 0.48 -0.75 4.62 3.86 3n6hB1 PHE 438 HB2 0.07 0.12 0.11 -0.04 3.15 3.42 3n6hB1 PHE 438 HB3 -0.08 -0.11 0.15 -0.04 3.06 2.98 3n6hB1 PHE 438 HD2 0.05 0.20 -0.08 -0.04 7.28 7.41 3n6hB1 PHE 438 HE2 0.01 -0.01 -0.18 -0.04 7.38 7.15 3n6hB1 PHE 438 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 3n6hB1 ASP 439 H -0.53 0.46 0.14 -0.55 8.40 7.92 3n6hB1 ASP 439 HA -0.59 0.03 0.71 -0.75 4.63 4.04 3n6hB1 ASP 439 HB2 -0.37 0.11 -0.05 -0.04 2.71 2.36 3n6hB1 ASP 439 HB3 -0.30 0.19 0.19 -0.04 2.70 2.74 3n6hB1 ARG 440 H -0.68 0.13 0.07 -0.55 8.46 7.43 3n6hB1 ARG 440 HA -0.34 0.14 0.31 -0.75 4.34 3.70 3n6hB1 ARG 440 HB2 -0.01 0.09 0.09 -0.04 1.90 2.03 3n6hB1 ARG 440 HB3 -0.14 -0.03 0.07 -0.04 1.80 1.66 3n6hB1 ARG 440 HG2 -0.19 -0.10 0.06 -0.04 1.67 1.40 3n6hB1 ARG 440 HG3 -0.07 0.05 -0.07 -0.04 1.67 1.54 3n6hB1 ARG 440 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 3n6hB1 ARG 440 HD3 -0.08 -0.02 0.02 -0.04 3.22 3.10 3n6hB1 LYS 441 H -0.20 -0.06 -0.41 -0.55 8.42 7.19 3n6hB1 LYS 441 HA -0.02 0.28 0.78 -0.75 4.32 4.61 3n6hB1 LYS 441 HB2 -0.08 -0.05 0.01 -0.04 1.87 1.71 3n6hB1 LYS 441 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.80 3n6hB1 LYS 441 HG2 -0.07 -0.07 -0.17 -0.04 1.46 1.11 3n6hB1 LYS 441 HG3 -0.05 -0.07 -0.02 -0.04 1.46 1.29 3n6hB1 LYS 441 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 3n6hB1 LYS 441 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 3n6hB1 LYS 441 HE2 0.01 0.18 -0.06 -0.04 2.99 3.08 3n6hB1 LYS 441 HE3 -0.01 -0.04 -0.13 -0.04 2.99 2.77 3n6hB1 ARG 442 H -0.13 0.31 -0.20 -0.55 8.46 7.89 3n6hB1 ARG 442 HA 0.01 0.13 0.94 -0.75 4.34 4.66 3n6hB1 ARG 442 HB2 -0.10 -0.23 -0.05 -0.04 1.90 1.48 3n6hB1 ARG 442 HB3 -0.11 0.10 0.04 -0.04 1.80 1.79 3n6hB1 ARG 442 HG2 -0.04 0.45 0.04 -0.04 1.67 2.08 3n6hB1 ARG 442 HG3 -0.02 -0.08 0.10 -0.04 1.67 1.63 3n6hB1 ARG 442 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.10 3n6hB1 ARG 442 HD3 -0.06 -0.12 -0.02 -0.04 3.22 2.98 3n6hB1 PRO 443 HA 0.10 0.12 0.37 -0.51 4.44 4.52 3n6hB1 PRO 443 HB2 0.08 0.10 -0.33 -0.04 2.28 2.09 3n6hB1 PRO 443 HB3 0.10 -0.18 -0.56 -0.04 2.02 1.34 3n6hB1 PRO 443 HG2 0.16 -0.13 -0.08 -0.04 2.03 1.94 3n6hB1 PRO 443 HG3 0.23 -0.06 -0.06 -0.04 2.03 2.10 3n6hB1 PRO 443 HD2 0.07 0.07 0.15 -0.04 3.68 3.93 3n6hB1 PRO 443 HD3 0.11 0.18 0.15 -0.04 3.65 4.05 3n6hB1 ALA 444 H 0.10 0.45 0.24 -0.55 8.40 8.64 3n6hB1 ALA 444 HA 0.62 0.07 0.04 -0.75 4.34 4.31 3n6hB1 ALA 444 HB3 0.08 -0.02 0.14 -0.04 1.41 1.56 3n6hB1 VAL 446 HA 0.06 -0.15 0.25 -0.75 4.13 3.54 3n6hB1 VAL 446 HB 0.04 0.13 0.06 -0.04 2.12 2.31 3n6hB1 VAL 446 HG13 0.02 -0.04 -0.05 -0.04 0.97 0.86 3n6hB1 VAL 446 HG23 0.09 -0.02 -0.09 -0.04 0.95 0.89 3n6hB1 ARG 447 H -0.12 0.14 0.17 -0.55 8.46 8.10 3n6hB1 ARG 447 HA -0.15 0.16 0.87 -0.75 4.34 4.47 3n6hB1 ARG 447 HB2 -1.16 0.01 -0.03 -0.04 1.90 0.68 3n6hB1 ARG 447 HB3 -0.39 -0.06 -0.02 -0.04 1.80 1.29 3n6hB1 ARG 447 HG2 -0.04 0.24 -0.29 -0.04 1.67 1.53 3n6hB1 ARG 447 HG3 -0.04 -0.00 -0.04 -0.04 1.67 1.55 3n6hB1 ARG 447 HD2 -0.27 -0.13 0.02 -0.04 3.22 2.80 3n6hB1 ARG 447 HD3 -0.20 -0.00 0.04 -0.04 3.22 3.02 3n6hB1 GLU 448 H -0.11 0.16 0.08 -0.55 8.60 8.18 3n6hB1 GLU 448 HA -0.02 -0.05 0.47 -0.75 4.29 3.95 3n6hB1 GLU 448 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.12 3n6hB1 GLU 448 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.02 3n6hB1 GLU 448 HG2 -0.05 0.06 0.12 -0.04 2.34 2.43 3n6hB1 GLU 448 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.33 3n6hB1 GLY 449 H 0.05 0.12 0.26 -0.55 8.43 8.30 3n6hB1 GLY 449 HA2 0.12 0.03 0.26 -0.51 4.01 3.92 3n6hB1 GLY 449 HA3 0.29 0.15 0.12 -0.51 4.01 4.06