============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. HIS 11 0.900 89.253 6.121 -9.655 -99.200 -91.000 HIS 14 0.900 81.303 1.174 -7.275 -99.200 -91.000 HIS 15 0.900 81.321 -2.922 -11.970 -99.200 -91.000 HIS 16 0.900 86.823 -3.320 -14.801 -99.200 -91.000 HIS 38 0.900 116.803 -0.802 6.369 -99.200 -91.000 TYR 41 0.840 105.756 8.006 7.325 -99.200 -91.000 TYR 48 0.840 92.362 1.294 -2.543 -99.200 -91.000 TRP 49 1.040 86.005 8.922 -5.267 -99.200 -91.000 TRP6 49 1.020 86.299 9.890 -7.382 -99.200 -91.000 TYR 64 0.840 100.975 3.998 15.453 -99.200 -91.000 PHE 73 1.000 93.694 9.428 -6.969 -99.200 -91.000 TYR 78 0.840 86.087 18.910 -8.870 -99.200 -91.000 HIS 92 0.900 93.167 22.880 0.844 -99.200 -91.000 TYR 112 0.840 94.900 15.489 0.329 -99.200 -91.000 HIS 119 0.900 108.785 14.409 -4.900 -99.200 -91.000 HIS 160 0.900 106.726 15.181 -13.200 -99.200 -91.000 PHE 170 1.000 115.392 8.218 -21.835 -99.200 -91.000 TRP 189 1.040 103.776 5.912 -32.374 -99.200 -91.000 TRP6 189 1.020 106.033 5.596 -32.993 -99.200 -91.000 PHE 203 1.000 102.669 11.059 -14.960 -99.200 -91.000 HIS 206 0.900 94.469 1.905 -13.101 -99.200 -91.000 HIS 210 0.900 86.185 -1.884 -21.043 -99.200 -91.000 PHE 226 1.000 102.612 9.358 -38.793 -99.200 -91.000 HIS 233 0.900 112.352 -1.127 -28.351 -99.200 -91.000 HIS 241 0.900 110.583 1.184 -12.395 -99.200 -91.000 HIS 268 0.900 93.751 1.361 15.687 -99.200 -91.000 TRP 272 1.040 92.207 -2.769 15.819 -99.200 -91.000 TRP6 272 1.020 91.852 -4.640 14.428 -99.200 -91.000 HIS 277 0.900 88.191 -11.052 26.164 -99.200 -91.000 TYR 293 0.840 97.701 -23.594 13.130 -99.200 -91.000 PHE 297 1.000 95.513 -15.160 17.318 -99.200 -91.000 HIS 301 0.900 82.722 -18.414 3.731 -99.200 -91.000 TRP 333 1.040 87.190 -4.847 -7.199 -99.200 -91.000 TRP6 333 1.020 89.337 -5.748 -6.839 -99.200 -91.000 TRP 339 1.040 77.713 -5.847 -0.703 -99.200 -91.000 TRP6 339 1.020 76.774 -5.793 -2.858 -99.200 -91.000 TRP 346 1.040 89.333 -17.864 2.103 -99.200 -91.000 TRP6 346 1.020 89.755 -16.918 4.225 -99.200 -91.000 TYR 363 0.840 84.620 -9.538 6.879 -99.200 -91.000 TYR 371 0.840 85.860 -0.634 21.665 -99.200 -91.000 HIS 373 0.900 75.558 0.422 17.072 -99.200 -91.000 HIS 375 0.900 82.796 0.997 24.994 -99.200 -91.000 HIS 379 0.900 78.686 10.638 17.026 -99.200 -91.000 TRP 380 1.040 73.439 7.812 12.994 -99.200 -91.000 TRP6 380 1.020 71.882 9.223 11.922 -99.200 -91.000 TRP 383 1.040 70.019 10.142 0.590 -99.200 -91.000 TRP6 383 1.020 71.191 8.671 -0.801 -99.200 -91.000 TRP 422 1.040 73.079 4.476 5.873 -99.200 -91.000 TRP6 422 1.020 71.530 4.766 4.120 -99.200 -91.000 HIS 425 0.900 66.717 -0.829 8.039 -99.200 -91.000 PHE 432 1.000 84.412 -6.207 18.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jh3A1 GLY -1 HA2 -0.05 -0.06 0.10 -0.51 4.01 3.49 2jh3A1 GLY -1 HA3 -0.03 -0.06 0.20 -0.51 4.01 3.61 2jh3A1 ALA 0 H -0.07 0.22 0.05 -0.55 8.40 8.04 2jh3A1 ALA 0 HA -0.06 0.13 0.74 -0.75 4.34 4.39 2jh3A1 ALA 0 HB3 -0.07 0.03 0.23 -0.04 1.41 1.57 2jh3A1 LEU 1 H -0.11 0.63 0.17 -0.55 8.37 8.52 2jh3A1 LEU 1 HA -0.32 0.17 0.57 -0.75 4.35 4.02 2jh3A1 LEU 1 HB2 -0.24 0.01 -0.22 -0.04 1.64 1.15 2jh3A1 LEU 1 HB3 -1.11 -0.06 -0.14 -0.04 1.64 0.28 2jh3A1 LEU 1 HG -0.18 0.01 -0.40 -0.04 1.64 1.03 2jh3A1 LEU 1 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2jh3A1 LEU 1 HD23 -0.33 0.01 -0.10 -0.04 0.89 0.44 2jh3A1 ARG 2 H -0.26 0.20 0.23 -0.55 8.46 8.08 2jh3A1 ARG 2 HA 0.05 0.11 0.59 -0.75 4.34 4.33 2jh3A1 ARG 2 HB2 0.13 0.09 0.05 -0.04 1.90 2.13 2jh3A1 ARG 2 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 2jh3A1 ARG 2 HG2 -0.18 0.02 -0.12 -0.04 1.67 1.36 2jh3A1 ARG 2 HG3 -0.20 -0.07 0.12 -0.04 1.67 1.48 2jh3A1 ARG 2 HD2 -0.59 0.26 0.02 -0.04 3.22 2.87 2jh3A1 ARG 2 HD3 -0.06 -0.04 -0.09 -0.04 3.22 2.98 2jh3A1 SER 3 H 0.18 0.75 0.36 -0.55 8.46 9.21 2jh3A1 SER 3 HA 0.22 0.11 0.97 -0.75 4.49 5.04 2jh3A1 SER 3 HB2 0.07 0.04 -0.02 -0.04 3.95 4.00 2jh3A1 SER 3 HB3 0.04 0.02 -0.07 -0.04 3.93 3.87 2jh3A1 LEU 4 H -0.01 0.55 0.31 -0.55 8.37 8.68 2jh3A1 LEU 4 HA -0.24 0.26 1.00 -0.75 4.35 4.62 2jh3A1 LEU 4 HB2 -1.10 0.04 -0.01 -0.04 1.64 0.53 2jh3A1 LEU 4 HB3 -0.26 0.00 0.25 -0.04 1.64 1.60 2jh3A1 LEU 4 HG -0.23 -0.08 -0.26 -0.04 1.64 1.04 2jh3A1 LEU 4 HD13 -0.41 0.05 -0.03 -0.04 0.93 0.50 2jh3A1 LEU 4 HD23 -0.37 -0.01 -0.09 -0.04 0.89 0.37 2jh3A1 VAL 5 H -0.10 0.92 0.37 -0.55 8.24 8.89 2jh3A1 VAL 5 HA -0.06 0.12 0.88 -0.75 4.13 4.31 2jh3A1 VAL 5 HB -0.03 0.03 0.09 -0.04 2.12 2.17 2jh3A1 VAL 5 HG13 -0.03 -0.03 -0.39 -0.04 0.97 0.48 2jh3A1 VAL 5 HG23 -0.02 -0.01 -0.30 -0.04 0.95 0.58 2jh3A1 LEU 6 H -0.08 0.75 0.27 -0.55 8.37 8.76 2jh3A1 LEU 6 HA -0.06 0.26 1.00 -0.75 4.35 4.79 2jh3A1 LEU 6 HB2 -0.07 0.01 0.17 -0.04 1.64 1.71 2jh3A1 LEU 6 HB3 -0.06 -0.06 0.07 -0.04 1.64 1.55 2jh3A1 LEU 6 HG -0.08 0.04 -0.06 -0.04 1.64 1.50 2jh3A1 LEU 6 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2jh3A1 LEU 6 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.66 2jh3A1 ILE 7 H -0.00 0.57 0.29 -0.55 8.25 8.56 2jh3A1 ILE 7 HA -0.13 0.32 0.99 -0.75 4.18 4.61 2jh3A1 ILE 7 HB 0.14 -0.12 0.01 -0.04 1.89 1.87 2jh3A1 ILE 7 HG12 0.02 0.04 -0.35 -0.04 1.49 1.16 2jh3A1 ILE 7 HG13 0.07 0.03 -0.23 -0.04 1.21 1.04 2jh3A1 ILE 7 HG23 0.17 -0.01 -0.30 -0.04 0.93 0.75 2jh3A1 ILE 7 HD13 -0.02 0.02 -0.34 -0.04 0.88 0.49 2jh3A1 GLY 8 H -0.30 0.77 0.43 -0.55 8.43 8.79 2jh3A1 GLY 8 HA2 -0.10 0.22 0.95 -0.51 4.01 4.58 2jh3A1 GLY 8 HA3 0.10 -0.02 0.39 -0.51 4.01 3.97 2jh3A1 HIS 9 H -0.08 0.20 0.26 -0.55 8.41 8.25 2jh3A1 HIS 9 HA 0.54 0.04 0.60 -0.75 4.63 5.06 2jh3A1 HIS 9 HB2 -0.19 -0.04 0.21 -0.04 3.26 3.21 2jh3A1 HIS 9 HB3 -0.02 0.06 0.29 -0.04 3.20 3.49 2jh3A1 HIS 9 HD2 0.68 -0.05 0.04 -0.04 6.97 7.60 2jh3A1 HIS 9 HE1 -0.16 -0.03 0.01 -0.04 7.75 7.53 2jh3A1 GLY 10 H 0.21 0.36 0.08 -0.55 8.43 8.52 2jh3A1 GLY 10 HA2 -0.07 0.04 0.07 -0.51 4.01 3.54 2jh3A1 GLY 10 HA3 0.07 0.06 0.39 -0.51 4.01 4.01 2jh3A1 SER 11 H 0.08 0.40 -0.02 -0.55 8.46 8.37 2jh3A1 SER 11 HA -0.08 0.10 0.64 -0.75 4.49 4.40 2jh3A1 SER 11 HB2 -0.11 0.06 -0.26 -0.04 3.95 3.60 2jh3A1 SER 11 HB3 -0.34 0.24 -0.00 -0.04 3.93 3.78 2jh3A1 HIS 12 H -0.18 0.13 0.17 -0.55 8.41 7.98 2jh3A1 HIS 12 HA -0.12 0.21 0.83 -0.75 4.63 4.79 2jh3A1 HIS 12 HB2 -0.53 -0.04 0.11 -0.04 3.26 2.76 2jh3A1 HIS 12 HB3 -0.58 0.07 0.11 -0.04 3.20 2.76 2jh3A1 HIS 12 HD2 -0.13 0.29 -0.07 -0.04 6.97 7.02 2jh3A1 HIS 12 HE1 -0.09 0.17 -0.27 -0.04 7.75 7.52 2jh3A1 HIS 13 H -0.19 -0.14 -0.05 -0.55 8.41 7.49 2jh3A1 HIS 13 HA -0.08 0.38 1.04 -0.75 4.63 5.22 2jh3A1 HIS 13 HB2 -0.70 -0.08 0.01 -0.04 3.26 2.45 2jh3A1 HIS 13 HB3 -0.57 0.05 0.04 -0.04 3.20 2.67 2jh3A1 HIS 13 HD2 -0.06 -0.05 -0.02 -0.04 6.97 6.80 2jh3A1 HIS 13 HE1 0.02 0.06 -0.03 -0.04 7.75 7.75 2jh3A1 HIS 14 H -0.45 0.00 0.04 -0.55 8.41 7.45 2jh3A1 HIS 14 HA -0.43 0.32 1.05 -0.75 4.63 4.82 2jh3A1 HIS 14 HB2 -0.28 -0.06 0.07 -0.04 3.26 2.95 2jh3A1 HIS 14 HB3 -0.29 -0.08 -0.01 -0.04 3.20 2.78 2jh3A1 HIS 14 HD2 -0.06 -0.02 -0.00 -0.04 6.97 6.85 2jh3A1 HIS 14 HE1 -0.17 0.10 -0.01 -0.04 7.75 7.62 2jh3A1 GLY 15 H -0.60 0.28 0.13 -0.55 8.43 7.69 2jh3A1 GLY 15 HA2 -2.00 0.15 0.22 -0.51 4.01 1.88 2jh3A1 GLY 15 HA3 -0.95 0.20 0.28 -0.51 4.01 3.03 2jh3A1 GLU 16 H -0.33 0.12 -0.19 -0.55 8.60 7.65 2jh3A1 GLU 16 HA -0.18 0.21 0.33 -0.75 4.29 3.89 2jh3A1 GLU 16 HB2 -0.10 -0.05 -0.15 -0.04 2.09 1.74 2jh3A1 GLU 16 HB3 -0.04 0.06 0.02 -0.04 1.99 2.00 2jh3A1 GLU 16 HG2 -0.06 0.16 -0.08 -0.04 2.34 2.32 2jh3A1 GLU 16 HG3 -0.13 0.09 -0.00 -0.04 2.34 2.26 2jh3A1 SER 17 H -0.45 0.24 -0.34 -0.55 8.46 7.36 2jh3A1 SER 17 HA -1.38 0.06 0.13 -0.75 4.49 2.54 2jh3A1 SER 17 HB2 -0.21 0.01 -0.26 -0.04 3.95 3.45 2jh3A1 SER 17 HB3 -0.30 0.04 0.03 -0.04 3.93 3.66 2jh3A1 ALA 18 H -0.25 0.14 -0.73 -0.55 8.40 7.01 2jh3A1 ALA 18 HA 0.10 0.05 0.69 -0.75 4.34 4.42 2jh3A1 ALA 18 HB3 -0.21 0.06 -0.06 -0.04 1.41 1.16 2jh3A1 ARG 19 H -0.12 0.21 -0.03 -0.55 8.46 7.96 2jh3A1 ARG 19 HA 0.02 0.08 0.50 -0.75 4.34 4.19 2jh3A1 ARG 19 HB2 -0.07 0.04 0.20 -0.04 1.90 2.02 2jh3A1 ARG 19 HB3 -0.03 0.05 0.01 -0.04 1.80 1.79 2jh3A1 ARG 19 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 2jh3A1 ARG 19 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 2jh3A1 ARG 19 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.21 2jh3A1 ARG 19 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2jh3A1 ALA 20 H -0.04 0.19 -0.18 -0.55 8.40 7.83 2jh3A1 ALA 20 HA -0.00 0.18 0.48 -0.75 4.34 4.24 2jh3A1 ALA 20 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.39 2jh3A1 THR 21 H 0.05 0.06 -0.24 -0.55 8.28 7.60 2jh3A1 THR 21 HA 0.01 0.07 0.50 -0.75 4.39 4.22 2jh3A1 THR 21 HB 0.26 0.14 0.08 -0.04 4.32 4.76 2jh3A1 THR 21 HG23 -0.10 0.01 -0.17 -0.04 1.22 0.92 2jh3A1 GLN 22 H 0.10 0.51 -0.15 -0.55 8.47 8.38 2jh3A1 GLN 22 HA 0.07 0.03 0.35 -0.75 4.36 4.06 2jh3A1 GLN 22 HB2 0.05 0.05 0.10 -0.04 2.15 2.31 2jh3A1 GLN 22 HB3 0.05 -0.02 -0.01 -0.04 2.02 2.00 2jh3A1 GLN 22 HG2 0.13 -0.00 -0.03 -0.04 2.40 2.45 2jh3A1 GLN 22 HG3 0.18 0.09 -0.01 -0.04 2.39 2.61 2jh3A1 GLN 22 HE21 0.09 0.04 -0.11 -0.04 6.97 6.95 2jh3A1 GLN 22 HE22 0.06 0.03 -0.09 -0.04 7.69 7.65 2jh3A1 GLN 23 H 0.02 0.51 -0.22 -0.55 8.47 8.23 2jh3A1 GLN 23 HA 0.00 0.01 0.40 -0.75 4.36 4.02 2jh3A1 GLN 23 HB2 0.00 0.10 0.22 -0.04 2.15 2.43 2jh3A1 GLN 23 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.96 2jh3A1 GLN 23 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.36 2jh3A1 GLN 23 HG3 0.00 -0.05 0.03 -0.04 2.39 2.33 2jh3A1 GLN 23 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.81 2jh3A1 GLN 23 HE22 -0.01 -0.06 -0.07 -0.04 7.69 7.51 2jh3A1 VAL 24 H 0.00 0.51 -0.12 -0.55 8.24 8.08 2jh3A1 VAL 24 HA -0.01 0.03 0.38 -0.75 4.13 3.79 2jh3A1 VAL 24 HB -0.01 0.06 0.11 -0.04 2.12 2.24 2jh3A1 VAL 24 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.74 2jh3A1 VAL 24 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 2jh3A1 ALA 25 H 0.00 0.60 -0.15 -0.55 8.40 8.30 2jh3A1 ALA 25 HA -0.02 0.00 0.33 -0.75 4.34 3.90 2jh3A1 ALA 25 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.39 2jh3A1 GLU 26 H 0.01 0.57 -0.19 -0.55 8.60 8.44 2jh3A1 GLU 26 HA 0.00 -0.02 0.41 -0.75 4.29 3.93 2jh3A1 GLU 26 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 2jh3A1 GLU 26 HB3 0.00 0.12 0.13 -0.04 1.99 2.20 2jh3A1 GLU 26 HG2 0.00 0.02 -0.12 -0.04 2.34 2.20 2jh3A1 GLU 26 HG3 0.00 -0.08 0.06 -0.04 2.34 2.28 2jh3A1 ALA 27 H -0.00 0.50 -0.20 -0.55 8.40 8.15 2jh3A1 ALA 27 HA 0.00 -0.00 0.40 -0.75 4.34 3.99 2jh3A1 ALA 27 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 2jh3A1 LEU 28 H -0.00 0.52 -0.16 -0.55 8.37 8.19 2jh3A1 LEU 28 HA 0.02 0.05 0.46 -0.75 4.35 4.13 2jh3A1 LEU 28 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 2jh3A1 LEU 28 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 2jh3A1 LEU 28 HG -0.01 0.10 0.04 -0.04 1.64 1.72 2jh3A1 LEU 28 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.75 2jh3A1 LEU 28 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 2jh3A1 ARG 29 H 0.01 0.54 -0.09 -0.55 8.46 8.36 2jh3A1 ARG 29 HA 0.02 0.05 0.52 -0.75 4.34 4.18 2jh3A1 ARG 29 HB2 0.01 0.08 0.10 -0.04 1.90 2.04 2jh3A1 ARG 29 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.69 2jh3A1 ARG 29 HG2 0.00 -0.09 0.05 -0.04 1.67 1.60 2jh3A1 ARG 29 HG3 -0.00 0.23 0.06 -0.04 1.67 1.92 2jh3A1 ARG 29 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 2jh3A1 ARG 29 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 2jh3A1 GLY 30 H 0.01 0.49 -0.16 -0.55 8.43 8.22 2jh3A1 GLY 30 HA2 0.02 -0.01 0.51 -0.51 4.01 4.02 2jh3A1 GLY 30 HA3 0.02 0.09 0.31 -0.51 4.01 3.91 2jh3A1 ARG 31 H 0.03 0.40 -0.19 -0.55 8.46 8.15 2jh3A1 ARG 31 HA 0.09 0.00 0.42 -0.75 4.34 4.10 2jh3A1 ARG 31 HB2 0.05 0.13 0.11 -0.04 1.90 2.14 2jh3A1 ARG 31 HB3 0.09 0.22 -0.19 -0.04 1.80 1.87 2jh3A1 ARG 31 HG2 0.05 -0.05 0.04 -0.04 1.67 1.67 2jh3A1 ARG 31 HG3 0.03 0.05 0.06 -0.04 1.67 1.77 2jh3A1 ARG 31 HD2 0.03 -0.06 0.01 -0.04 3.22 3.17 2jh3A1 ARG 31 HD3 0.06 0.22 0.05 -0.04 3.22 3.50 2jh3A1 GLY 32 H 0.03 0.42 -0.26 -0.55 8.43 8.07 2jh3A1 GLY 32 HA2 0.02 0.02 0.28 -0.51 4.01 3.81 2jh3A1 GLY 32 HA3 0.03 0.08 0.23 -0.51 4.01 3.83 2jh3A1 LEU 33 H 0.01 0.30 -0.45 -0.55 8.37 7.69 2jh3A1 LEU 33 HA -0.01 0.12 0.74 -0.75 4.35 4.45 2jh3A1 LEU 33 HB2 0.01 0.15 0.13 -0.04 1.64 1.89 2jh3A1 LEU 33 HB3 0.00 -0.06 0.05 -0.04 1.64 1.59 2jh3A1 LEU 33 HG 0.01 0.17 0.04 -0.04 1.64 1.82 2jh3A1 LEU 33 HD13 0.01 -0.03 0.04 -0.04 0.93 0.90 2jh3A1 LEU 33 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2jh3A1 ALA 34 H 0.02 0.33 -0.01 -0.55 8.40 8.19 2jh3A1 ALA 34 HA -0.03 0.05 0.56 -0.75 4.34 4.17 2jh3A1 ALA 34 HB3 0.18 0.01 0.18 -0.04 1.41 1.74 2jh3A1 GLY 35 H -0.10 0.10 -1.28 -0.55 8.43 6.60 2jh3A1 GLY 35 HA2 -0.13 0.08 0.25 -0.51 4.01 3.69 2jh3A1 GLY 35 HA3 -0.28 0.04 0.49 -0.51 4.01 3.75 2jh3A1 HIS 36 H -0.14 0.39 -0.45 -0.55 8.41 7.66 2jh3A1 HIS 36 HA -0.01 0.11 0.33 -0.75 4.63 4.31 2jh3A1 HIS 36 HB2 0.00 -0.05 0.11 -0.04 3.26 3.29 2jh3A1 HIS 36 HB3 0.00 -0.05 0.08 -0.04 3.20 3.18 2jh3A1 HIS 36 HD2 -0.00 -0.02 -0.10 -0.04 6.97 6.80 2jh3A1 HIS 36 HE1 -0.00 -0.09 0.07 -0.04 7.75 7.69 2jh3A1 LEU 37 H -0.00 0.45 -0.35 -0.55 8.37 7.92 2jh3A1 LEU 37 HA 0.07 0.13 0.51 -0.75 4.35 4.30 2jh3A1 LEU 37 HB2 0.06 -0.03 -0.32 -0.04 1.64 1.31 2jh3A1 LEU 37 HB3 0.05 0.10 0.06 -0.04 1.64 1.81 2jh3A1 LEU 37 HG 0.21 -0.08 -0.08 -0.04 1.64 1.66 2jh3A1 LEU 37 HD13 0.09 0.01 0.04 -0.04 0.93 1.03 2jh3A1 LEU 37 HD23 0.10 0.07 -0.12 -0.04 0.89 0.90 2jh3A1 PRO 38 HA -0.16 0.17 0.56 -0.51 4.44 4.50 2jh3A1 PRO 38 HB2 -0.48 0.03 0.12 -0.04 2.28 1.91 2jh3A1 PRO 38 HB3 -0.16 0.03 0.08 -0.04 2.02 1.93 2jh3A1 PRO 38 HG2 0.02 0.02 -0.03 -0.04 2.03 2.00 2jh3A1 PRO 38 HG3 -0.02 0.03 0.01 -0.04 2.03 2.00 2jh3A1 PRO 38 HD2 0.14 0.07 0.10 -0.04 3.68 3.96 2jh3A1 PRO 38 HD3 0.04 0.13 0.03 -0.04 3.65 3.81 2jh3A1 TYR 39 H 0.02 0.28 -0.63 -0.55 8.29 7.41 2jh3A1 TYR 39 HA -0.03 0.12 0.75 -0.75 4.56 4.64 2jh3A1 TYR 39 HB2 -0.00 -0.05 -0.10 -0.04 3.06 2.87 2jh3A1 TYR 39 HB3 0.01 0.03 -0.00 -0.04 2.98 2.97 2jh3A1 TYR 39 HD2 -0.01 -0.07 -0.33 -0.04 7.15 6.70 2jh3A1 TYR 39 HE2 -0.01 -0.00 -0.15 -0.04 6.85 6.65 2jh3A1 ASP 40 H 0.05 0.67 0.38 -0.55 8.40 8.95 2jh3A1 ASP 40 HA 0.02 0.23 0.78 -0.75 4.63 4.90 2jh3A1 ASP 40 HB2 -0.26 -0.04 0.09 -0.04 2.71 2.45 2jh3A1 ASP 40 HB3 -0.06 -0.01 0.14 -0.04 2.70 2.72 2jh3A1 GLU 41 H 0.17 0.30 0.13 -0.55 8.60 8.65 2jh3A1 GLU 41 HA 0.06 0.13 0.39 -0.75 4.29 4.11 2jh3A1 GLU 41 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 2jh3A1 GLU 41 HB3 0.14 0.11 -0.13 -0.04 1.99 2.06 2jh3A1 GLU 41 HG2 0.17 -0.05 -0.03 -0.04 2.34 2.38 2jh3A1 GLU 41 HG3 0.02 0.03 -0.33 -0.04 2.34 2.02 2jh3A1 VAL 42 H 0.00 0.25 0.11 -0.55 8.24 8.06 2jh3A1 VAL 42 HA -0.04 0.28 0.89 -0.75 4.13 4.50 2jh3A1 VAL 42 HB -0.01 -0.02 0.11 -0.04 2.12 2.15 2jh3A1 VAL 42 HG13 -0.05 0.00 -0.04 -0.04 0.97 0.84 2jh3A1 VAL 42 HG23 -0.01 -0.00 -0.27 -0.04 0.95 0.64 2jh3A1 LEU 43 H -0.05 0.68 0.37 -0.55 8.37 8.82 2jh3A1 LEU 43 HA -0.02 0.18 0.93 -0.75 4.35 4.68 2jh3A1 LEU 43 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 2jh3A1 LEU 43 HB3 -0.02 0.03 0.06 -0.04 1.64 1.68 2jh3A1 LEU 43 HG -0.04 -0.10 -0.31 -0.04 1.64 1.15 2jh3A1 LEU 43 HD13 -0.05 0.01 -0.17 -0.04 0.93 0.68 2jh3A1 LEU 43 HD23 -0.04 0.05 -0.06 -0.04 0.89 0.80 2jh3A1 GLU 44 H -0.01 0.22 0.19 -0.55 8.60 8.45 2jh3A1 GLU 44 HA -0.12 0.33 1.06 -0.75 4.29 4.81 2jh3A1 GLU 44 HB2 0.06 0.01 0.06 -0.04 2.09 2.17 2jh3A1 GLU 44 HB3 -0.13 0.01 -0.02 -0.04 1.99 1.80 2jh3A1 GLU 44 HG2 -0.00 0.01 -0.15 -0.04 2.34 2.16 2jh3A1 GLU 44 HG3 -0.00 -0.09 -0.42 -0.04 2.34 1.79 2jh3A1 GLY 45 H -0.29 0.71 0.40 -0.55 8.43 8.71 2jh3A1 GLY 45 HA2 -0.06 0.30 0.39 -0.51 4.01 4.13 2jh3A1 GLY 45 HA3 -0.08 -0.04 0.26 -0.51 4.01 3.64 2jh3A1 TYR 46 H 0.13 0.53 0.30 -0.55 8.29 8.70 2jh3A1 TYR 46 HA 0.16 0.30 0.97 -0.75 4.56 5.23 2jh3A1 TYR 46 HB2 0.09 0.28 -0.17 -0.04 3.06 3.22 2jh3A1 TYR 46 HB3 0.11 -0.14 -0.27 -0.04 2.98 2.63 2jh3A1 TYR 46 HD2 0.07 0.03 -0.45 -0.04 7.15 6.76 2jh3A1 TYR 46 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 2jh3A1 TRP 47 H 0.42 0.44 0.29 -0.55 7.97 8.59 2jh3A1 TRP 47 HA 0.03 0.01 0.67 -0.75 4.62 4.58 2jh3A1 TRP 47 HB2 0.05 -0.02 0.15 -0.04 3.23 3.37 2jh3A1 TRP 47 HB3 -0.16 0.14 0.29 -0.04 3.23 3.46 2jh3A1 TRP 47 HD1 -0.02 -0.01 0.12 -0.04 7.22 7.26 2jh3A1 TRP 47 HE1 -0.03 0.03 -0.03 -0.04 10.20 10.13 2jh3A1 TRP 47 HE3 -0.18 -0.01 0.03 -0.04 7.59 7.39 2jh3A1 TRP 47 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.43 2jh3A1 TRP 47 HZ3 0.27 -0.06 0.00 -0.04 7.13 7.30 2jh3A1 TRP 47 HH2 0.11 -0.03 -0.01 -0.04 7.19 7.22 2jh3A1 GLN 48 H 0.09 0.56 0.13 -0.55 8.47 8.71 2jh3A1 GLN 48 HA -0.14 0.13 0.52 -0.75 4.36 4.12 2jh3A1 GLN 48 HB2 -0.16 0.08 -0.50 -0.04 2.15 1.52 2jh3A1 GLN 48 HB3 -0.32 -0.16 -0.07 -0.04 2.02 1.43 2jh3A1 GLN 48 HG2 -0.98 -0.01 -0.15 -0.04 2.40 1.21 2jh3A1 GLN 48 HG3 -0.64 -0.02 -0.09 -0.04 2.39 1.61 2jh3A1 GLN 48 HE21 -0.80 0.01 -0.07 -0.04 6.97 6.07 2jh3A1 GLN 48 HE22 -2.82 -0.02 -0.18 -0.04 7.69 4.63 2jh3A1 GLN 49 H 0.17 0.26 -0.31 -0.55 8.47 8.04 2jh3A1 GLN 49 HA 0.03 0.06 0.32 -0.75 4.36 4.02 2jh3A1 GLN 49 HB2 -0.04 0.16 0.24 -0.04 2.15 2.48 2jh3A1 GLN 49 HB3 0.13 0.12 -0.06 -0.04 2.02 2.16 2jh3A1 GLN 49 HG2 -0.08 -0.26 -0.18 -0.04 2.40 1.84 2jh3A1 GLN 49 HG3 -0.19 0.28 -0.34 -0.04 2.39 2.10 2jh3A1 GLN 49 HE21 0.33 -0.06 -0.09 -0.04 6.97 7.12 2jh3A1 GLN 49 HE22 -0.30 0.26 -0.09 -0.04 7.69 7.52 2jh3A1 GLU 50 H -0.05 0.71 0.29 -0.55 8.60 9.00 2jh3A1 GLU 50 HA 0.09 -0.12 0.49 -0.75 4.29 4.00 2jh3A1 GLU 50 HB2 -0.04 0.14 0.19 -0.04 2.09 2.33 2jh3A1 GLU 50 HB3 0.04 0.04 0.08 -0.04 1.99 2.11 2jh3A1 GLU 50 HG2 0.04 -0.10 0.05 -0.04 2.34 2.28 2jh3A1 GLU 50 HG3 -0.03 0.07 0.18 -0.04 2.34 2.52 2jh3A1 PRO 51 HA 0.10 -0.04 0.41 -0.51 4.44 4.39 2jh3A1 PRO 51 HB2 0.08 0.10 0.11 -0.04 2.28 2.53 2jh3A1 PRO 51 HB3 0.09 -0.03 0.11 -0.04 2.02 2.14 2jh3A1 PRO 51 HG2 0.11 0.13 0.08 -0.04 2.03 2.30 2jh3A1 PRO 51 HG3 0.09 0.09 0.12 -0.04 2.03 2.28 2jh3A1 PRO 51 HD2 0.37 -0.01 0.11 -0.04 3.68 4.11 2jh3A1 PRO 51 HD3 0.11 0.23 0.27 -0.04 3.65 4.23 2jh3A1 GLY 52 H 0.09 0.06 0.19 -0.55 8.43 8.22 2jh3A1 GLY 52 HA2 0.15 0.52 0.72 -0.51 4.01 4.89 2jh3A1 GLY 52 HA3 0.10 -0.04 0.34 -0.51 4.01 3.90 2jh3A1 LEU 53 H 0.12 0.39 0.24 -0.55 8.37 8.57 2jh3A1 LEU 53 HA 0.03 0.05 0.38 -0.75 4.35 4.06 2jh3A1 LEU 53 HB2 0.04 0.00 0.01 -0.04 1.64 1.65 2jh3A1 LEU 53 HB3 -0.02 0.07 -0.14 -0.04 1.64 1.50 2jh3A1 LEU 53 HG 0.14 0.20 -0.14 -0.04 1.64 1.80 2jh3A1 LEU 53 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.78 2jh3A1 LEU 53 HD23 0.03 -0.01 -0.22 -0.04 0.89 0.65 2jh3A1 ARG 54 H 0.05 0.03 -0.21 -0.55 8.46 7.78 2jh3A1 ARG 54 HA 0.01 0.34 0.57 -0.75 4.34 4.50 2jh3A1 ARG 54 HB2 0.04 -0.10 -0.09 -0.04 1.90 1.70 2jh3A1 ARG 54 HB3 0.02 0.06 0.03 -0.04 1.80 1.87 2jh3A1 ARG 54 HG2 0.03 -0.13 0.00 -0.04 1.67 1.53 2jh3A1 ARG 54 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 2jh3A1 ARG 54 HD2 -0.02 0.35 0.00 -0.04 3.22 3.51 2jh3A1 ARG 54 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.14 2jh3A1 GLN 55 H 0.05 0.26 -0.49 -0.55 8.47 7.75 2jh3A1 GLN 55 HA 0.07 0.20 0.70 -0.75 4.36 4.57 2jh3A1 GLN 55 HB2 0.07 0.04 0.07 -0.04 2.15 2.29 2jh3A1 GLN 55 HB3 0.08 -0.00 -0.06 -0.04 2.02 2.00 2jh3A1 GLN 55 HG2 0.07 0.10 -0.15 -0.04 2.40 2.38 2jh3A1 GLN 55 HG3 0.07 -0.11 -0.12 -0.04 2.39 2.19 2jh3A1 GLN 55 HE21 0.08 0.09 -0.02 -0.04 6.97 7.08 2jh3A1 GLN 55 HE22 0.08 0.01 -0.05 -0.04 7.69 7.69 2jh3A1 VAL 56 H 0.04 0.36 -0.01 -0.55 8.24 8.09 2jh3A1 VAL 56 HA 0.05 0.01 0.07 -0.75 4.13 3.50 2jh3A1 VAL 56 HB 0.02 0.06 -0.01 -0.04 2.12 2.15 2jh3A1 VAL 56 HG13 0.01 0.03 -0.10 -0.04 0.97 0.87 2jh3A1 VAL 56 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.69 2jh3A1 LEU 57 H 0.03 0.20 -0.35 -0.55 8.37 7.70 2jh3A1 LEU 57 HA 0.01 0.06 0.11 -0.75 4.35 3.78 2jh3A1 LEU 57 HB2 0.02 0.06 -0.03 -0.04 1.64 1.65 2jh3A1 LEU 57 HB3 0.02 0.03 -0.05 -0.04 1.64 1.59 2jh3A1 LEU 57 HG 0.00 -0.03 -0.09 -0.04 1.64 1.48 2jh3A1 LEU 57 HD13 -0.01 0.05 -0.10 -0.04 0.93 0.82 2jh3A1 LEU 57 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.67 2jh3A1 ARG 58 H 0.06 0.26 -0.28 -0.55 8.46 7.95 2jh3A1 ARG 58 HA 0.09 0.07 0.48 -0.75 4.34 4.22 2jh3A1 ARG 58 HB2 0.10 -0.03 0.07 -0.04 1.90 2.00 2jh3A1 ARG 58 HB3 0.08 0.03 0.07 -0.04 1.80 1.94 2jh3A1 ARG 58 HG2 0.10 0.29 0.01 -0.04 1.67 2.03 2jh3A1 ARG 58 HG3 0.14 -0.07 -0.39 -0.04 1.67 1.31 2jh3A1 ARG 58 HD2 0.10 -0.10 -0.02 -0.04 3.22 3.17 2jh3A1 ARG 58 HD3 0.10 0.01 -0.04 -0.04 3.22 3.25 2jh3A1 THR 59 H 0.09 0.39 -0.40 -0.55 8.28 7.81 2jh3A1 THR 59 HA 0.31 0.09 0.78 -0.75 4.39 4.82 2jh3A1 THR 59 HB 0.17 -0.08 0.11 -0.04 4.32 4.48 2jh3A1 THR 59 HG23 0.13 0.02 -0.07 -0.04 1.22 1.26 2jh3A1 VAL 60 H 0.00 0.35 -0.38 -0.55 8.24 7.66 2jh3A1 VAL 60 HA -0.18 0.01 0.45 -0.75 4.13 3.66 2jh3A1 VAL 60 HB -0.08 -0.12 -0.02 -0.04 2.12 1.85 2jh3A1 VAL 60 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2jh3A1 VAL 60 HG23 -0.05 0.08 -0.09 -0.04 0.95 0.85 2jh3A1 ALA 61 H -0.51 0.09 0.12 -0.55 8.40 7.55 2jh3A1 ALA 61 HA -1.35 0.12 0.34 -0.75 4.34 2.70 2jh3A1 ALA 61 HB3 -0.91 0.01 0.03 -0.04 1.41 0.50 2jh3A1 TYR 62 H -0.30 0.04 -0.17 -0.55 8.29 7.32 2jh3A1 TYR 62 HA -0.04 0.22 0.77 -0.75 4.56 4.77 2jh3A1 TYR 62 HB2 -0.02 0.00 -0.13 -0.04 3.06 2.87 2jh3A1 TYR 62 HB3 -0.01 0.07 -0.10 -0.04 2.98 2.90 2jh3A1 TYR 62 HD2 -0.02 0.05 -0.38 -0.04 7.15 6.76 2jh3A1 TYR 62 HE2 -0.02 0.04 -0.23 -0.04 6.85 6.60 2jh3A1 SER 63 H 0.14 0.36 0.21 -0.55 8.46 8.62 2jh3A1 SER 63 HA 0.04 0.13 0.47 -0.75 4.49 4.38 2jh3A1 SER 63 HB2 0.04 0.13 0.09 -0.04 3.95 4.17 2jh3A1 SER 63 HB3 0.05 0.01 -0.12 -0.04 3.93 3.83 2jh3A1 ASP 64 H 0.10 0.05 -0.13 -0.55 8.40 7.88 2jh3A1 ASP 64 HA 0.04 0.30 0.94 -0.75 4.63 5.16 2jh3A1 ASP 64 HB2 0.02 -0.00 -0.09 -0.04 2.71 2.59 2jh3A1 ASP 64 HB3 0.04 0.03 0.26 -0.04 2.70 2.98 2jh3A1 VAL 65 H 0.05 0.85 0.33 -0.55 8.24 8.91 2jh3A1 VAL 65 HA 0.08 0.24 1.04 -0.75 4.13 4.73 2jh3A1 VAL 65 HB 0.03 -0.04 -0.29 -0.04 2.12 1.79 2jh3A1 VAL 65 HG13 0.02 0.02 -0.15 -0.04 0.97 0.83 2jh3A1 VAL 65 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.65 2jh3A1 THR 66 H 0.03 0.59 0.37 -0.55 8.28 8.72 2jh3A1 THR 66 HA 0.02 0.28 0.99 -0.75 4.39 4.92 2jh3A1 THR 66 HB -0.09 -0.10 0.18 -0.04 4.32 4.26 2jh3A1 THR 66 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.13 2jh3A1 VAL 67 H 0.00 0.89 0.34 -0.55 8.24 8.92 2jh3A1 VAL 67 HA -0.03 0.23 1.00 -0.75 4.13 4.58 2jh3A1 VAL 67 HB 0.16 0.01 0.14 -0.04 2.12 2.39 2jh3A1 VAL 67 HG13 0.11 -0.03 -0.23 -0.04 0.97 0.78 2jh3A1 VAL 67 HG23 0.03 -0.00 -0.26 -0.04 0.95 0.67 2jh3A1 VAL 68 H -0.07 0.63 0.30 -0.55 8.24 8.55 2jh3A1 VAL 68 HA -0.15 0.27 0.93 -0.75 4.13 4.43 2jh3A1 VAL 68 HB -0.08 -0.08 0.13 -0.04 2.12 2.04 2jh3A1 VAL 68 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.66 2jh3A1 VAL 68 HG23 -0.11 0.04 -0.17 -0.04 0.95 0.67 2jh3A1 PRO 69 HA 0.14 0.12 0.75 -0.51 4.44 4.94 2jh3A1 PRO 69 HB2 0.00 -0.16 0.18 -0.04 2.28 2.26 2jh3A1 PRO 69 HB3 -0.07 -0.02 0.03 -0.04 2.02 1.92 2jh3A1 PRO 69 HG2 -0.37 0.13 -0.01 -0.04 2.03 1.74 2jh3A1 PRO 69 HG3 -0.17 0.04 -0.04 -0.04 2.03 1.82 2jh3A1 PRO 69 HD2 -0.21 0.21 -0.05 -0.04 3.68 3.59 2jh3A1 PRO 69 HD3 -0.39 0.31 0.13 -0.04 3.65 3.66 2jh3A1 VAL 70 H 0.15 0.67 0.34 -0.55 8.24 8.86 2jh3A1 VAL 70 HA 0.04 0.06 0.64 -0.75 4.13 4.11 2jh3A1 VAL 70 HB -0.02 -0.01 0.15 -0.04 2.12 2.20 2jh3A1 VAL 70 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.83 2jh3A1 VAL 70 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 2jh3A1 PHE 71 H 0.23 0.52 0.02 -0.55 8.34 8.56 2jh3A1 PHE 71 HA 0.04 0.11 0.80 -0.75 4.62 4.80 2jh3A1 PHE 71 HB2 0.03 0.10 0.05 -0.04 3.15 3.28 2jh3A1 PHE 71 HB3 0.05 -0.11 0.01 -0.04 3.06 2.97 2jh3A1 PHE 71 HD2 0.09 -0.08 -0.29 -0.04 7.28 6.96 2jh3A1 PHE 71 HE2 0.27 0.05 -0.25 -0.04 7.38 7.41 2jh3A1 PHE 71 HZ 0.23 0.06 -0.31 -0.04 7.32 7.26 2jh3A1 LEU 72 H 0.02 0.15 0.04 -0.55 8.37 8.03 2jh3A1 LEU 72 HA -0.06 0.15 0.74 -0.75 4.35 4.42 2jh3A1 LEU 72 HB2 -0.29 -0.04 0.08 -0.04 1.64 1.35 2jh3A1 LEU 72 HB3 -1.05 0.12 0.10 -0.04 1.64 0.77 2jh3A1 LEU 72 HG -0.22 -0.10 -0.26 -0.04 1.64 1.01 2jh3A1 LEU 72 HD13 -0.53 -0.04 -0.41 -0.04 0.93 -0.10 2jh3A1 LEU 72 HD23 -0.33 0.05 -0.23 -0.04 0.89 0.33 2jh3A1 SER 73 H 0.18 0.27 -0.46 -0.55 8.46 7.91 2jh3A1 SER 73 HA 0.18 0.15 0.39 -0.75 4.49 4.46 2jh3A1 SER 73 HB2 0.13 -0.02 0.04 -0.04 3.95 4.05 2jh3A1 SER 73 HB3 0.15 0.11 -0.03 -0.04 3.93 4.12 2jh3A1 GLU 74 H 0.09 0.28 0.01 -0.55 8.60 8.43 2jh3A1 GLU 74 HA 0.04 0.11 0.65 -0.75 4.29 4.33 2jh3A1 GLU 74 HB2 0.06 0.08 -0.08 -0.04 2.09 2.11 2jh3A1 GLU 74 HB3 0.05 -0.04 0.11 -0.04 1.99 2.08 2jh3A1 GLU 74 HG2 0.03 -0.01 -0.11 -0.04 2.34 2.21 2jh3A1 GLU 74 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 2jh3A1 GLY 75 H 0.01 0.23 0.12 -0.55 8.43 8.25 2jh3A1 GLY 75 HA2 0.06 0.26 0.62 -0.51 4.01 4.44 2jh3A1 GLY 75 HA3 0.08 0.00 0.17 -0.51 4.01 3.75 2jh3A1 TYR 76 H 0.18 0.23 0.13 -0.55 8.29 8.29 2jh3A1 TYR 76 HA -0.03 0.14 0.33 -0.75 4.56 4.24 2jh3A1 TYR 76 HB2 0.00 0.08 0.16 -0.04 3.06 3.26 2jh3A1 TYR 76 HB3 0.01 -0.03 0.13 -0.04 2.98 3.04 2jh3A1 TYR 76 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.05 2jh3A1 TYR 76 HE2 -0.01 0.05 -0.02 -0.04 6.85 6.82 2jh3A1 VAL 77 H 0.05 0.08 -0.15 -0.55 8.24 7.67 2jh3A1 VAL 77 HA -0.37 0.08 0.40 -0.75 4.13 3.49 2jh3A1 VAL 77 HB -0.05 -0.06 0.05 -0.04 2.12 2.03 2jh3A1 VAL 77 HG13 -0.48 0.03 -0.12 -0.04 0.97 0.36 2jh3A1 VAL 77 HG23 0.17 0.02 0.02 -0.04 0.95 1.11 2jh3A1 THR 78 H -0.14 -0.01 -0.20 -0.55 8.28 7.37 2jh3A1 THR 78 HA -0.28 0.10 0.33 -0.75 4.39 3.79 2jh3A1 THR 78 HB -0.11 0.17 0.09 -0.04 4.32 4.43 2jh3A1 THR 78 HG23 -0.28 0.01 -0.03 -0.04 1.22 0.88 2jh3A1 GLU 79 H -0.11 0.29 -0.19 -0.55 8.60 8.04 2jh3A1 GLU 79 HA 0.05 0.27 0.51 -0.75 4.29 4.37 2jh3A1 GLU 79 HB2 -0.04 -0.06 -0.11 -0.04 2.09 1.83 2jh3A1 GLU 79 HB3 -0.01 -0.06 -0.16 -0.04 1.99 1.71 2jh3A1 GLU 79 HG2 0.05 0.13 -0.25 -0.04 2.34 2.23 2jh3A1 GLU 79 HG3 0.01 -0.18 -0.09 -0.04 2.34 2.03 2jh3A1 THR 80 H -0.36 0.39 0.02 -0.55 8.28 7.78 2jh3A1 THR 80 HA -0.26 0.30 1.04 -0.75 4.39 4.72 2jh3A1 THR 80 HB -1.24 0.00 0.21 -0.04 4.32 3.26 2jh3A1 THR 80 HG23 -0.32 0.01 -0.03 -0.04 1.22 0.85 2jh3A1 VAL 81 H -0.56 0.26 0.28 -0.55 8.24 7.66 2jh3A1 VAL 81 HA -0.37 0.11 0.24 -0.75 4.13 3.35 2jh3A1 VAL 81 HB -0.73 0.04 0.26 -0.04 2.12 1.65 2jh3A1 VAL 81 HG13 -1.21 -0.00 -0.11 -0.04 0.97 -0.39 2jh3A1 VAL 81 HG23 -0.37 0.00 -0.01 -0.04 0.95 0.53 2jh3A1 LEU 82 H -0.44 0.52 0.07 -0.55 8.37 7.98 2jh3A1 LEU 82 HA -0.36 -0.04 0.37 -0.75 4.35 3.56 2jh3A1 LEU 82 HB2 -0.17 0.19 0.02 -0.04 1.64 1.65 2jh3A1 LEU 82 HB3 -0.16 -0.03 -0.04 -0.04 1.64 1.37 2jh3A1 LEU 82 HG -0.49 0.20 -0.06 -0.04 1.64 1.25 2jh3A1 LEU 82 HD13 -0.56 -0.01 -0.12 -0.04 0.93 0.19 2jh3A1 LEU 82 HD23 -0.51 -0.04 -0.11 -0.04 0.89 0.18 2jh3A1 PRO 83 HA -0.45 0.03 0.35 -0.51 4.44 3.87 2jh3A1 PRO 83 HB2 -0.19 0.27 0.01 -0.04 2.28 2.33 2jh3A1 PRO 83 HB3 -0.27 -0.00 -0.03 -0.04 2.02 1.67 2jh3A1 PRO 83 HG2 -0.12 0.27 -0.28 -0.04 2.03 1.85 2jh3A1 PRO 83 HG3 -0.61 0.04 -0.08 -0.04 2.03 1.34 2jh3A1 PRO 83 HD2 -0.29 -0.03 -0.88 -0.04 3.68 2.44 2jh3A1 PRO 83 HD3 -0.25 0.11 -0.16 -0.04 3.65 3.31 2jh3A1 ARG 84 H -0.24 0.54 -0.23 -0.55 8.46 7.98 2jh3A1 ARG 84 HA -0.13 -0.04 0.40 -0.75 4.34 3.82 2jh3A1 ARG 84 HB2 -0.18 0.21 0.18 -0.04 1.90 2.07 2jh3A1 ARG 84 HB3 -0.19 0.06 0.14 -0.04 1.80 1.77 2jh3A1 ARG 84 HG2 -0.10 -0.03 -0.11 -0.04 1.67 1.38 2jh3A1 ARG 84 HG3 -0.10 -0.04 0.04 -0.04 1.67 1.53 2jh3A1 ARG 84 HD2 -0.07 0.09 0.04 -0.04 3.22 3.24 2jh3A1 ARG 84 HD3 -0.14 -0.05 -0.04 -0.04 3.22 2.95 2jh3A1 GLU 85 H -0.20 0.45 -0.10 -0.55 8.60 8.20 2jh3A1 GLU 85 HA -0.08 0.08 0.54 -0.75 4.29 4.07 2jh3A1 GLU 85 HB2 -0.15 0.05 0.13 -0.04 2.09 2.07 2jh3A1 GLU 85 HB3 -0.04 -0.15 -0.01 -0.04 1.99 1.76 2jh3A1 GLU 85 HG2 -0.17 0.16 0.05 -0.04 2.34 2.34 2jh3A1 GLU 85 HG3 -0.11 -0.11 0.00 -0.04 2.34 2.08 2jh3A1 LEU 86 H -0.16 0.64 -0.07 -0.55 8.37 8.23 2jh3A1 LEU 86 HA -0.06 0.11 0.41 -0.75 4.35 4.06 2jh3A1 LEU 86 HB2 -0.22 0.12 0.05 -0.04 1.64 1.54 2jh3A1 LEU 86 HB3 -0.13 -0.01 -0.15 -0.04 1.64 1.31 2jh3A1 LEU 86 HG -0.09 -0.01 -0.11 -0.04 1.64 1.39 2jh3A1 LEU 86 HD13 -0.03 -0.04 -0.04 -0.04 0.93 0.78 2jh3A1 LEU 86 HD23 -0.15 -0.01 -0.17 -0.04 0.89 0.52 2jh3A1 GLY 87 H -0.12 0.19 -0.60 -0.55 8.43 7.36 2jh3A1 GLY 87 HA2 -0.08 0.01 0.24 -0.51 4.01 3.68 2jh3A1 GLY 87 HA3 -0.06 0.06 0.44 -0.51 4.01 3.95 2jh3A1 LEU 88 H -0.14 0.60 0.07 -0.55 8.37 8.35 2jh3A1 LEU 88 HA -0.08 0.16 0.29 -0.75 4.35 3.97 2jh3A1 LEU 88 HB2 -0.21 -0.06 -0.03 -0.04 1.64 1.29 2jh3A1 LEU 88 HB3 -0.13 0.03 -0.09 -0.04 1.64 1.41 2jh3A1 LEU 88 HG -0.23 -0.03 -0.20 -0.04 1.64 1.15 2jh3A1 LEU 88 HD13 -0.49 -0.02 -0.12 -0.04 0.93 0.26 2jh3A1 LEU 88 HD23 -0.08 0.02 -0.26 -0.04 0.89 0.53 2jh3A1 GLY 89 H -0.07 0.03 -0.23 -0.55 8.43 7.62 2jh3A1 GLY 89 HA2 -0.05 -0.04 0.22 -0.51 4.01 3.64 2jh3A1 GLY 89 HA3 -0.03 0.10 0.35 -0.51 4.01 3.92 2jh3A1 HIS 90 H -0.04 0.14 -0.06 -0.55 8.41 7.90 2jh3A1 HIS 90 HA -0.06 0.09 0.65 -0.75 4.63 4.56 2jh3A1 HIS 90 HB2 -0.07 0.15 -0.35 -0.04 3.26 2.96 2jh3A1 HIS 90 HB3 -0.13 -0.11 -0.16 -0.04 3.20 2.76 2jh3A1 HIS 90 HD2 -0.04 -0.02 -0.32 -0.04 6.97 6.55 2jh3A1 HIS 90 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68 2jh3A1 GLN 91 H -0.52 0.23 0.16 -0.55 8.47 7.80 2jh3A1 GLN 91 HA -0.16 0.49 0.57 -0.75 4.36 4.51 2jh3A1 GLN 91 HB2 -0.12 -0.13 0.13 -0.04 2.15 1.98 2jh3A1 GLN 91 HB3 -0.14 0.05 0.02 -0.04 2.02 1.90 2jh3A1 GLN 91 HG2 -0.18 -0.02 0.00 -0.04 2.40 2.17 2jh3A1 GLN 91 HG3 -0.12 -0.01 -0.17 -0.04 2.39 2.04 2jh3A1 GLN 91 HE21 -0.05 -0.00 -0.05 -0.04 6.97 6.83 2jh3A1 GLN 91 HE22 -0.07 0.01 -0.05 -0.04 7.69 7.54 2jh3A1 GLY 92 H -0.09 0.01 -0.07 -0.55 8.43 7.74 2jh3A1 GLY 92 HA2 -0.01 -0.12 0.24 -0.51 4.01 3.60 2jh3A1 GLY 92 HA3 -0.06 0.13 0.51 -0.51 4.01 4.08 2jh3A1 PRO 93 HA 0.06 -0.12 0.33 -0.51 4.44 4.20 2jh3A1 PRO 93 HB2 0.05 0.06 0.06 -0.04 2.28 2.41 2jh3A1 PRO 93 HB3 0.04 0.03 -0.03 -0.04 2.02 2.02 2jh3A1 PRO 93 HG2 0.02 0.05 0.06 -0.04 2.03 2.11 2jh3A1 PRO 93 HG3 0.03 -0.02 0.05 -0.04 2.03 2.05 2jh3A1 PRO 93 HD2 0.00 0.17 0.18 -0.04 3.68 4.00 2jh3A1 PRO 93 HD3 0.01 0.01 0.16 -0.04 3.65 3.79 2jh3A1 VAL 94 H 0.07 0.00 0.12 -0.55 8.24 7.87 2jh3A1 VAL 94 HA 0.05 0.26 0.78 -0.75 4.13 4.47 2jh3A1 VAL 94 HB -0.01 -0.17 0.04 -0.04 2.12 1.94 2jh3A1 VAL 94 HG13 -0.08 0.06 -0.32 -0.04 0.97 0.59 2jh3A1 VAL 94 HG23 0.10 0.02 -0.09 -0.04 0.95 0.94 2jh3A1 PRO 95 HA 0.01 -0.01 0.37 -0.51 4.44 4.30 2jh3A1 PRO 95 HB2 0.01 0.14 0.00 -0.04 2.28 2.39 2jh3A1 PRO 95 HB3 0.02 -0.03 0.04 -0.04 2.02 2.00 2jh3A1 PRO 95 HG2 -0.01 0.19 -0.07 -0.04 2.03 2.11 2jh3A1 PRO 95 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 2jh3A1 PRO 95 HD2 -0.03 0.10 0.04 -0.04 3.68 3.74 2jh3A1 PRO 95 HD3 0.05 0.23 0.09 -0.04 3.65 3.99 2jh3A1 THR 96 H 0.01 0.06 0.15 -0.55 8.28 7.94 2jh3A1 THR 96 HA 0.01 -0.01 0.47 -0.75 4.39 4.10 2jh3A1 THR 96 HB 0.01 0.01 0.11 -0.04 4.32 4.40 2jh3A1 THR 96 HG23 0.02 0.01 -0.03 -0.04 1.22 1.17 2jh3A1 GLY 97 H 0.01 0.08 0.13 -0.55 8.43 8.10 2jh3A1 GLY 97 HA2 0.01 0.18 0.14 -0.51 4.01 3.83 2jh3A1 GLY 97 HA3 0.00 0.09 0.52 -0.51 4.01 4.11 2jh3A1 GLY 98 H -0.02 0.46 -0.36 -0.55 8.43 7.96 2jh3A1 GLY 98 HA2 -0.06 0.03 0.31 -0.51 4.01 3.78 2jh3A1 GLY 98 HA3 -0.03 0.06 0.08 -0.51 4.01 3.61 2jh3A1 VAL 99 H -0.02 0.54 0.30 -0.55 8.24 8.51 2jh3A1 VAL 99 HA -0.08 0.10 0.79 -0.75 4.13 4.20 2jh3A1 VAL 99 HB -0.06 -0.07 0.19 -0.04 2.12 2.13 2jh3A1 VAL 99 HG13 -0.15 0.00 -0.16 -0.04 0.97 0.62 2jh3A1 VAL 99 HG23 -0.60 -0.00 -0.02 -0.04 0.95 0.29 2jh3A1 VAL 100 H -0.02 0.18 0.16 -0.55 8.24 8.01 2jh3A1 VAL 100 HA 0.00 0.34 1.05 -0.75 4.13 4.77 2jh3A1 VAL 100 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 2jh3A1 VAL 100 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.79 2jh3A1 VAL 100 HG23 0.00 0.01 -0.11 -0.04 0.95 0.80 2jh3A1 ARG 101 H -0.00 0.67 0.40 -0.55 8.46 8.97 2jh3A1 ARG 101 HA -0.00 0.13 0.79 -0.75 4.34 4.50 2jh3A1 ARG 101 HB2 -0.02 -0.07 -0.05 -0.04 1.90 1.72 2jh3A1 ARG 101 HB3 -0.01 0.05 -0.06 -0.04 1.80 1.73 2jh3A1 ARG 101 HG2 -0.02 -0.11 -0.52 -0.04 1.67 0.98 2jh3A1 ARG 101 HG3 -0.04 0.04 -0.04 -0.04 1.67 1.59 2jh3A1 ARG 101 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.17 2jh3A1 ARG 101 HD3 -0.00 -0.02 0.16 -0.04 3.22 3.31 2jh3A1 VAL 102 H -0.00 0.18 0.14 -0.55 8.24 8.01 2jh3A1 VAL 102 HA 0.00 0.34 1.09 -0.75 4.13 4.81 2jh3A1 VAL 102 HB 0.00 -0.06 0.17 -0.04 2.12 2.19 2jh3A1 VAL 102 HG13 0.01 0.02 -0.21 -0.04 0.97 0.75 2jh3A1 VAL 102 HG23 0.00 -0.02 -0.04 -0.04 0.95 0.86 2jh3A1 LEU 103 H 0.00 0.57 0.10 -0.55 8.37 8.50 2jh3A1 LEU 103 HA -0.00 0.12 0.53 -0.75 4.35 4.25 2jh3A1 LEU 103 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.69 2jh3A1 LEU 103 HB3 -0.01 0.06 -0.22 -0.04 1.64 1.43 2jh3A1 LEU 103 HG -0.01 -0.09 -0.15 -0.04 1.64 1.35 2jh3A1 LEU 103 HD13 -0.03 0.08 -0.05 -0.04 0.93 0.89 2jh3A1 LEU 103 HD23 -0.02 0.00 -0.18 -0.04 0.89 0.65 2jh3A1 GLY 104 H 0.01 0.13 0.09 -0.55 8.43 8.11 2jh3A1 GLY 104 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 2jh3A1 GLY 104 HA3 0.03 0.01 0.62 -0.51 4.01 4.15 2jh3A1 GLY 105 H 0.03 0.06 0.12 -0.55 8.43 8.10 2jh3A1 GLY 105 HA2 0.02 0.16 0.67 -0.51 4.01 4.34 2jh3A1 GLY 105 HA3 0.03 -0.08 0.34 -0.51 4.01 3.79 2jh3A1 ARG 106 H 0.02 0.31 -0.19 -0.55 8.46 8.05 2jh3A1 ARG 106 HA 0.03 0.16 0.43 -0.75 4.34 4.20 2jh3A1 ARG 106 HB2 0.02 0.08 0.02 -0.04 1.90 1.98 2jh3A1 ARG 106 HB3 0.02 0.03 -0.15 -0.04 1.80 1.65 2jh3A1 ARG 106 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 2jh3A1 ARG 106 HG3 0.02 -0.16 0.06 -0.04 1.67 1.56 2jh3A1 ARG 106 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2jh3A1 ARG 106 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 2jh3A1 ARG 107 H 0.02 0.60 0.41 -0.55 8.46 8.94 2jh3A1 ARG 107 HA 0.01 0.27 1.03 -0.75 4.34 4.89 2jh3A1 ARG 107 HB2 0.02 0.00 0.21 -0.04 1.90 2.08 2jh3A1 ARG 107 HB3 0.02 -0.09 0.32 -0.04 1.80 2.01 2jh3A1 ARG 107 HG2 0.01 0.04 -0.19 -0.04 1.67 1.49 2jh3A1 ARG 107 HG3 0.01 0.00 0.00 -0.04 1.67 1.65 2jh3A1 ARG 107 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2jh3A1 ARG 107 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 2jh3A1 VAL 108 H 0.01 0.73 0.32 -0.55 8.24 8.75 2jh3A1 VAL 108 HA 0.02 0.20 0.89 -0.75 4.13 4.48 2jh3A1 VAL 108 HB 0.00 -0.00 0.04 -0.04 2.12 2.12 2jh3A1 VAL 108 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 2jh3A1 VAL 108 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 2jh3A1 ARG 109 H 0.03 0.67 0.36 -0.55 8.46 8.97 2jh3A1 ARG 109 HA 0.02 0.35 0.94 -0.75 4.34 4.89 2jh3A1 ARG 109 HB2 0.02 -0.05 0.00 -0.04 1.90 1.84 2jh3A1 ARG 109 HB3 0.02 -0.06 0.21 -0.04 1.80 1.93 2jh3A1 ARG 109 HG2 -0.00 -0.06 -0.30 -0.04 1.67 1.26 2jh3A1 ARG 109 HG3 0.00 0.02 -0.14 -0.04 1.67 1.51 2jh3A1 ARG 109 HD2 0.01 0.03 -0.06 -0.04 3.22 3.17 2jh3A1 ARG 109 HD3 0.02 -0.12 -0.06 -0.04 3.22 3.02 2jh3A1 TYR 110 H 0.09 0.76 0.28 -0.55 8.29 8.87 2jh3A1 TYR 110 HA -0.06 0.14 0.89 -0.75 4.56 4.77 2jh3A1 TYR 110 HB2 -0.08 -0.04 0.00 -0.04 3.06 2.91 2jh3A1 TYR 110 HB3 -0.12 -0.00 0.20 -0.04 2.98 3.02 2jh3A1 TYR 110 HD2 -0.12 -0.05 -0.07 -0.04 7.15 6.88 2jh3A1 TYR 110 HE2 -0.11 -0.04 -0.07 -0.04 6.85 6.59 2jh3A1 THR 111 H -0.29 0.59 0.29 -0.55 8.28 8.32 2jh3A1 THR 111 HA -0.14 0.10 0.62 -0.75 4.39 4.22 2jh3A1 THR 111 HB -0.09 -0.10 0.10 -0.04 4.32 4.19 2jh3A1 THR 111 HG23 -0.07 0.04 -0.19 -0.04 1.22 0.96 2jh3A1 ARG 112 H -0.09 0.08 0.10 -0.55 8.46 8.00 2jh3A1 ARG 112 HA -0.12 0.07 0.57 -0.75 4.34 4.10 2jh3A1 ARG 112 HB2 0.00 -0.04 0.03 -0.04 1.90 1.84 2jh3A1 ARG 112 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 2jh3A1 ARG 112 HG2 -0.02 0.10 -0.05 -0.04 1.67 1.66 2jh3A1 ARG 112 HG3 -0.03 0.04 -0.17 -0.04 1.67 1.47 2jh3A1 ARG 112 HD2 0.00 -0.05 -0.34 -0.04 3.22 2.79 2jh3A1 ARG 112 HD3 0.02 -0.08 -0.06 -0.04 3.22 3.06 2jh3A1 PRO 113 HA -0.04 0.25 0.79 -0.51 4.44 4.93 2jh3A1 PRO 113 HB2 0.08 -0.01 0.13 -0.04 2.28 2.44 2jh3A1 PRO 113 HB3 0.02 -0.05 0.23 -0.04 2.02 2.18 2jh3A1 PRO 113 HG2 0.04 -0.03 0.16 -0.04 2.03 2.16 2jh3A1 PRO 113 HG3 -0.02 -0.08 0.21 -0.04 2.03 2.10 2jh3A1 PRO 113 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 2jh3A1 PRO 113 HD3 -0.08 0.22 0.23 -0.04 3.65 3.99 2jh3A1 LEU 114 H 0.04 0.62 0.39 -0.55 8.37 8.88 2jh3A1 LEU 114 HA 0.03 0.06 0.32 -0.75 4.35 4.00 2jh3A1 LEU 114 HB2 0.01 0.05 0.16 -0.04 1.64 1.81 2jh3A1 LEU 114 HB3 0.02 -0.03 0.16 -0.04 1.64 1.75 2jh3A1 LEU 114 HG -0.01 -0.01 -0.30 -0.04 1.64 1.28 2jh3A1 LEU 114 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 2jh3A1 LEU 114 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 2jh3A1 GLY 115 H 0.09 0.50 -0.04 -0.55 8.43 8.44 2jh3A1 GLY 115 HA2 0.23 0.03 0.17 -0.51 4.01 3.93 2jh3A1 GLY 115 HA3 0.21 -0.14 0.19 -0.51 4.01 3.75 2jh3A1 ALA 116 H 0.14 0.48 -0.46 -0.55 8.40 8.01 2jh3A1 ALA 116 HA 0.16 0.03 0.59 -0.75 4.34 4.36 2jh3A1 ALA 116 HB3 0.07 0.00 0.01 -0.04 1.41 1.45 2jh3A1 HIS 117 H 0.23 0.44 -0.18 -0.55 8.41 8.35 2jh3A1 HIS 117 HA 0.08 0.16 0.57 -0.75 4.63 4.69 2jh3A1 HIS 117 HB2 0.03 0.07 0.03 -0.04 3.26 3.35 2jh3A1 HIS 117 HB3 0.03 -0.03 0.07 -0.04 3.20 3.23 2jh3A1 HIS 117 HD2 0.02 0.04 -0.03 -0.04 6.97 6.95 2jh3A1 HIS 117 HE1 0.02 0.04 -0.01 -0.04 7.75 7.75 2jh3A1 PRO 118 HA 0.13 0.09 0.43 -0.51 4.44 4.59 2jh3A1 PRO 118 HB2 -0.06 0.03 0.01 -0.04 2.28 2.23 2jh3A1 PRO 118 HB3 -0.02 0.06 0.12 -0.04 2.02 2.14 2jh3A1 PRO 118 HG2 -0.43 0.01 0.08 -0.04 2.03 1.66 2jh3A1 PRO 118 HG3 -0.19 0.08 0.09 -0.04 2.03 1.97 2jh3A1 PRO 118 HD2 -0.99 0.07 0.24 -0.04 3.68 2.96 2jh3A1 PRO 118 HD3 -0.17 0.26 0.24 -0.04 3.65 3.94 2jh3A1 GLY 119 H 0.22 0.16 -0.28 -0.55 8.43 7.98 2jh3A1 GLY 119 HA2 0.09 0.07 0.41 -0.51 4.01 4.06 2jh3A1 GLY 119 HA3 0.24 0.07 0.20 -0.51 4.01 4.01 2jh3A1 MET 120 H -0.02 0.65 -0.46 -0.55 8.47 8.10 2jh3A1 MET 120 HA -0.02 -0.02 0.40 -0.75 4.52 4.12 2jh3A1 MET 120 HB2 -0.48 0.28 0.01 -0.04 2.15 1.92 2jh3A1 MET 120 HB3 -0.10 -0.08 -0.09 -0.04 2.03 1.72 2jh3A1 MET 120 HG2 0.07 0.15 -0.03 -0.04 2.63 2.78 2jh3A1 MET 120 HG3 0.13 -0.06 -0.15 -0.04 2.56 2.43 2jh3A1 MET 120 HE3 0.03 -0.02 -0.12 -0.04 2.10 1.95 2jh3A1 ALA 121 H -0.19 0.41 -0.18 -0.55 8.40 7.90 2jh3A1 ALA 121 HA -0.06 0.03 0.51 -0.75 4.34 4.06 2jh3A1 ALA 121 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 2jh3A1 ASP 122 H -0.00 0.23 -0.24 -0.55 8.40 7.84 2jh3A1 ASP 122 HA 0.02 0.08 0.48 -0.75 4.63 4.45 2jh3A1 ASP 122 HB2 0.02 0.16 0.06 -0.04 2.71 2.91 2jh3A1 ASP 122 HB3 0.02 -0.01 -0.05 -0.04 2.70 2.62 2jh3A1 ALA 123 H -0.01 0.36 -0.18 -0.55 8.40 8.03 2jh3A1 ALA 123 HA -0.04 0.02 0.50 -0.75 4.34 4.07 2jh3A1 ALA 123 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 2jh3A1 ILE 124 H -0.03 0.59 -0.16 -0.55 8.25 8.10 2jh3A1 ILE 124 HA -0.06 -0.01 0.43 -0.75 4.18 3.79 2jh3A1 ILE 124 HB -0.04 0.12 0.17 -0.04 1.89 2.10 2jh3A1 ILE 124 HG12 0.09 -0.07 -0.04 -0.04 1.49 1.43 2jh3A1 ILE 124 HG13 0.06 0.07 0.02 -0.04 1.21 1.32 2jh3A1 ILE 124 HG23 -0.10 0.00 -0.22 -0.04 0.93 0.57 2jh3A1 ILE 124 HD13 -0.08 -0.03 -0.15 -0.04 0.88 0.58 2jh3A1 ALA 125 H -0.01 0.69 -0.03 -0.55 8.40 8.50 2jh3A1 ALA 125 HA 0.10 0.01 0.41 -0.75 4.34 4.10 2jh3A1 ALA 125 HB3 0.14 0.02 0.09 -0.04 1.41 1.61 2jh3A1 ALA 126 H -0.07 0.43 -0.43 -0.55 8.40 7.79 2jh3A1 ALA 126 HA -0.01 0.05 0.28 -0.75 4.34 3.91 2jh3A1 ALA 126 HB3 -0.09 0.01 0.09 -0.04 1.41 1.38 2jh3A1 GLN 127 H -0.38 0.53 -0.08 -0.55 8.47 7.99 2jh3A1 GLN 127 HA -0.18 -0.01 0.47 -0.75 4.36 3.89 2jh3A1 GLN 127 HB2 -0.36 -0.05 0.13 -0.04 2.15 1.84 2jh3A1 GLN 127 HB3 -0.16 0.13 0.15 -0.04 2.02 2.10 2jh3A1 GLN 127 HG2 -0.04 -0.03 -0.10 -0.04 2.40 2.19 2jh3A1 GLN 127 HG3 -0.05 0.02 -0.16 -0.04 2.39 2.15 2jh3A1 GLN 127 HE21 0.10 -0.06 -0.10 -0.04 6.97 6.88 2jh3A1 GLN 127 HE22 0.07 0.05 -0.25 -0.04 7.69 7.52 2jh3A1 ALA 128 H -0.08 0.53 -0.27 -0.55 8.40 8.03 2jh3A1 ALA 128 HA -0.06 -0.00 0.27 -0.75 4.34 3.79 2jh3A1 ALA 128 HB3 -0.10 0.02 0.02 -0.04 1.41 1.30 2jh3A1 ARG 129 H 0.08 0.63 -0.10 -0.55 8.46 8.53 2jh3A1 ARG 129 HA 0.08 0.01 0.26 -0.75 4.34 3.94 2jh3A1 ARG 129 HB2 0.04 0.07 0.14 -0.04 1.90 2.11 2jh3A1 ARG 129 HB3 0.02 -0.02 0.01 -0.04 1.80 1.77 2jh3A1 ARG 129 HG2 0.04 -0.03 0.01 -0.04 1.67 1.64 2jh3A1 ARG 129 HG3 0.17 0.16 0.07 -0.04 1.67 2.03 2jh3A1 ARG 129 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 2jh3A1 ARG 129 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.05 2jh3A1 ASP 130 H 0.02 0.47 -0.25 -0.55 8.40 8.10 2jh3A1 ASP 130 HA 0.03 0.02 0.34 -0.75 4.63 4.26 2jh3A1 ASP 130 HB2 0.08 0.06 0.10 -0.04 2.71 2.91 2jh3A1 ASP 130 HB3 0.07 -0.08 0.04 -0.04 2.70 2.68 2jh3A1 THR 131 H 0.00 0.35 -0.53 -0.55 8.28 7.56 2jh3A1 THR 131 HA -0.01 -0.01 0.47 -0.75 4.39 4.10 2jh3A1 THR 131 HB -0.01 0.15 0.07 -0.04 4.32 4.49 2jh3A1 THR 131 HG23 0.01 -0.03 -0.34 -0.04 1.22 0.82 2jh3A1 LEU 132 H -0.03 0.30 -0.20 -0.55 8.37 7.90 2jh3A1 LEU 132 HA -0.33 -0.01 0.35 -0.75 4.35 3.61 2jh3A1 LEU 132 HB2 -0.05 0.12 -0.09 -0.04 1.64 1.59 2jh3A1 LEU 132 HB3 -0.12 -0.05 -0.05 -0.04 1.64 1.38 2jh3A1 LEU 132 HG 0.02 0.24 -0.02 -0.04 1.64 1.85 2jh3A1 LEU 132 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.73 2jh3A1 LEU 132 HD23 -0.01 -0.04 -0.15 -0.04 0.89 0.65 2jh3A1 PRO 133 HA -0.07 0.06 0.52 -0.51 4.44 4.44 2jh3A1 PRO 133 HB2 -0.06 -0.07 0.09 -0.04 2.28 2.19 2jh3A1 PRO 133 HB3 -0.04 0.02 0.12 -0.04 2.02 2.07 2jh3A1 PRO 133 HG2 -0.11 0.02 0.08 -0.04 2.03 1.98 2jh3A1 PRO 133 HG3 -0.19 0.07 0.09 -0.04 2.03 1.97 2jh3A1 PRO 133 HD2 -0.31 0.03 0.16 -0.04 3.68 3.52 2jh3A1 PRO 133 HD3 -1.00 0.15 0.18 -0.04 3.65 2.94 2jh3A1 GLU 134 H -0.03 0.08 0.17 -0.55 8.60 8.27 2jh3A1 GLU 134 HA -0.03 0.26 -0.24 -0.75 4.29 3.53 2jh3A1 GLU 134 HB2 -0.02 0.03 0.14 -0.04 2.09 2.20 2jh3A1 GLU 134 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.93 2jh3A1 GLU 134 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 2jh3A1 GLU 134 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.35 2jh3A1 GLY 135 H -0.02 -0.05 -0.34 -0.55 8.43 7.47 2jh3A1 GLY 135 HA2 -0.01 0.05 0.60 -0.51 4.01 4.13 2jh3A1 GLY 135 HA3 -0.01 -0.08 0.24 -0.51 4.01 3.65 2jh3A1 THR 136 H -0.04 0.84 -0.09 -0.55 8.28 8.44 2jh3A1 THR 136 HA -0.01 -0.08 -0.03 -0.75 4.39 3.52 2jh3A1 THR 136 HB -0.06 0.09 -0.02 -0.04 4.32 4.29 2jh3A1 THR 136 HG23 0.00 -0.04 -0.29 -0.04 1.22 0.85 2jh3A1 ASP 137 H -0.01 0.09 0.10 -0.55 8.40 8.04 2jh3A1 ASP 137 HA -0.04 0.29 0.94 -0.75 4.63 5.07 2jh3A1 ASP 137 HB2 -0.02 0.07 0.09 -0.04 2.71 2.82 2jh3A1 ASP 137 HB3 -0.01 -0.07 0.20 -0.04 2.70 2.78 2jh3A1 PRO 138 HA -0.01 0.00 0.33 -0.51 4.44 4.25 2jh3A1 PRO 138 HB2 -0.35 0.23 0.14 -0.04 2.28 2.26 2jh3A1 PRO 138 HB3 -0.83 -0.05 -0.00 -0.04 2.02 1.10 2jh3A1 PRO 138 HG2 -0.20 0.01 0.09 -0.04 2.03 1.89 2jh3A1 PRO 138 HG3 -0.14 0.03 0.04 -0.04 2.03 1.92 2jh3A1 PRO 138 HD2 -0.08 0.06 0.28 -0.04 3.68 3.89 2jh3A1 PRO 138 HD3 -0.06 0.43 0.16 -0.04 3.65 4.14 2jh3A1 ALA 139 H -0.08 0.04 -0.21 -0.55 8.40 7.60 2jh3A1 ALA 139 HA -0.03 0.12 0.29 -0.75 4.34 3.97 2jh3A1 ALA 139 HB3 -0.04 0.00 0.02 -0.04 1.41 1.36 2jh3A1 ASP 140 H 0.00 0.41 -0.23 -0.55 8.40 8.04 2jh3A1 ASP 140 HA 0.03 0.08 0.72 -0.75 4.63 4.71 2jh3A1 ASP 140 HB2 0.03 0.22 0.11 -0.04 2.71 3.03 2jh3A1 ASP 140 HB3 0.04 -0.07 0.12 -0.04 2.70 2.74 2jh3A1 VAL 141 H 0.09 0.60 -0.28 -0.55 8.24 8.11 2jh3A1 VAL 141 HA 0.09 0.19 0.71 -0.75 4.13 4.36 2jh3A1 VAL 141 HB 0.26 0.08 0.04 -0.04 2.12 2.46 2jh3A1 VAL 141 HG13 0.10 -0.00 -0.36 -0.04 0.97 0.67 2jh3A1 VAL 141 HG23 0.09 0.00 -0.34 -0.04 0.95 0.66 2jh3A1 THR 142 H 0.06 0.73 0.32 -0.55 8.28 8.84 2jh3A1 THR 142 HA 0.06 -0.01 1.00 -0.75 4.39 4.68 2jh3A1 THR 142 HB 0.04 0.03 0.11 -0.04 4.32 4.45 2jh3A1 THR 142 HG23 0.02 0.03 -0.16 -0.04 1.22 1.06 2jh3A1 LEU 143 H -0.06 0.68 0.29 -0.55 8.37 8.73 2jh3A1 LEU 143 HA -0.27 0.11 0.63 -0.75 4.35 4.07 2jh3A1 LEU 143 HB2 -0.49 0.07 0.13 -0.04 1.64 1.30 2jh3A1 LEU 143 HB3 -0.24 -0.10 0.24 -0.04 1.64 1.50 2jh3A1 LEU 143 HG -1.18 0.00 -0.06 -0.04 1.64 0.36 2jh3A1 LEU 143 HD13 -0.34 -0.03 -0.12 -0.04 0.93 0.40 2jh3A1 LEU 143 HD23 -0.29 0.01 -0.14 -0.04 0.89 0.43 2jh3A1 LEU 144 H -0.18 0.92 0.43 -0.55 8.37 9.00 2jh3A1 LEU 144 HA -0.09 0.29 1.03 -0.75 4.35 4.83 2jh3A1 LEU 144 HB2 -0.21 0.07 -0.01 -0.04 1.64 1.45 2jh3A1 LEU 144 HB3 -0.14 -0.10 -0.18 -0.04 1.64 1.17 2jh3A1 LEU 144 HG -0.03 -0.02 -0.17 -0.04 1.64 1.38 2jh3A1 LEU 144 HD13 0.00 0.02 -0.30 -0.04 0.93 0.60 2jh3A1 LEU 144 HD23 -0.30 0.00 -0.24 -0.04 0.89 0.30 2jh3A1 LEU 145 H -0.07 0.70 0.35 -0.55 8.37 8.81 2jh3A1 LEU 145 HA -0.06 0.32 0.87 -0.75 4.35 4.73 2jh3A1 LEU 145 HB2 -0.09 -0.07 0.10 -0.04 1.64 1.55 2jh3A1 LEU 145 HB3 -0.09 -0.05 -0.03 -0.04 1.64 1.43 2jh3A1 LEU 145 HG -0.11 0.07 -0.24 -0.04 1.64 1.32 2jh3A1 LEU 145 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.63 2jh3A1 LEU 145 HD23 -0.11 0.02 -0.21 -0.04 0.89 0.55 2jh3A1 LEU 146 H -0.02 0.42 0.12 -0.55 8.37 8.35 2jh3A1 LEU 146 HA -0.01 0.37 0.75 -0.75 4.35 4.70 2jh3A1 LEU 146 HB2 -0.04 0.06 -0.11 -0.04 1.64 1.51 2jh3A1 LEU 146 HB3 -0.01 -0.17 0.13 -0.04 1.64 1.55 2jh3A1 LEU 146 HG -0.00 -0.04 -0.29 -0.04 1.64 1.27 2jh3A1 LEU 146 HD13 -0.00 0.05 -0.31 -0.04 0.93 0.63 2jh3A1 LEU 146 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 2jh3A1 ALA 147 H 0.02 0.66 0.36 -0.55 8.40 8.89 2jh3A1 ALA 147 HA 0.10 0.13 0.97 -0.75 4.34 4.80 2jh3A1 ALA 147 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2jh3A1 ALA 148 H 0.06 0.14 0.18 -0.55 8.40 8.24 2jh3A1 ALA 148 HA 0.00 0.07 0.36 -0.75 4.34 4.01 2jh3A1 ALA 148 HB3 0.01 -0.01 0.08 -0.04 1.41 1.44 2jh3A1 ARG 149 H 0.04 0.10 0.04 -0.55 8.46 8.10 2jh3A1 ARG 149 HA 0.02 0.27 0.66 -0.75 4.34 4.54 2jh3A1 ARG 149 HB2 0.05 -0.11 -0.01 -0.04 1.90 1.79 2jh3A1 ARG 149 HB3 0.04 -0.01 -0.02 -0.04 1.80 1.76 2jh3A1 ARG 149 HG2 0.03 0.10 0.04 -0.04 1.67 1.80 2jh3A1 ARG 149 HG3 0.03 0.01 -0.20 -0.04 1.67 1.46 2jh3A1 ARG 149 HD2 0.06 -0.07 -0.03 -0.04 3.22 3.13 2jh3A1 ARG 149 HD3 0.04 0.05 -0.01 -0.04 3.22 3.26 2jh3A1 PRO 150 HA 0.02 0.12 0.28 -0.51 4.44 4.35 2jh3A1 PRO 150 HB2 0.01 0.07 -0.09 -0.04 2.28 2.23 2jh3A1 PRO 150 HB3 0.01 0.12 0.01 -0.04 2.02 2.12 2jh3A1 PRO 150 HG2 0.02 -0.04 0.03 -0.04 2.03 1.99 2jh3A1 PRO 150 HG3 0.01 0.11 -0.17 -0.04 2.03 1.94 2jh3A1 PRO 150 HD2 0.02 0.05 0.16 -0.04 3.68 3.88 2jh3A1 PRO 150 HD3 0.02 0.24 0.07 -0.04 3.65 3.94 2jh3A1 GLY 151 H 0.03 0.07 -0.19 -0.55 8.43 7.79 2jh3A1 GLY 151 HA2 0.01 0.25 0.46 -0.51 4.01 4.23 2jh3A1 GLY 151 HA3 0.02 0.01 0.35 -0.51 4.01 3.87 2jh3A1 ASN 152 H 0.02 0.39 -0.36 -0.55 8.53 8.04 2jh3A1 ASN 152 HA 0.05 0.06 0.79 -0.75 4.76 4.91 2jh3A1 ASN 152 HB2 0.08 0.05 0.12 -0.04 2.88 3.09 2jh3A1 ASN 152 HB3 0.03 0.06 0.23 -0.04 2.79 3.08 2jh3A1 ASN 152 HD21 0.37 0.42 0.25 -0.04 7.03 8.02 2jh3A1 ASN 152 HD22 0.21 -0.08 0.16 -0.04 7.74 8.00 2jh3A1 ALA 153 H 0.01 0.50 0.14 -0.55 8.40 8.51 2jh3A1 ALA 153 HA -0.04 0.10 0.41 -0.75 4.34 4.06 2jh3A1 ALA 153 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2jh3A1 ALA 154 H 0.01 0.04 -0.17 -0.55 8.40 7.72 2jh3A1 ALA 154 HA -0.15 0.13 0.44 -0.75 4.34 4.01 2jh3A1 ALA 154 HB3 0.07 0.05 -0.06 -0.04 1.41 1.43 2jh3A1 LEU 155 H -0.08 0.07 -0.22 -0.55 8.37 7.59 2jh3A1 LEU 155 HA -0.37 0.08 0.42 -0.75 4.35 3.72 2jh3A1 LEU 155 HB2 -0.56 -0.02 0.10 -0.04 1.64 1.12 2jh3A1 LEU 155 HB3 -0.16 0.12 0.13 -0.04 1.64 1.69 2jh3A1 LEU 155 HG -0.22 0.03 -0.26 -0.04 1.64 1.15 2jh3A1 LEU 155 HD13 -0.79 -0.01 -0.01 -0.04 0.93 0.08 2jh3A1 LEU 155 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.64 2jh3A1 GLU 156 H -0.12 0.39 -0.18 -0.55 8.60 8.15 2jh3A1 GLU 156 HA -0.09 0.03 0.46 -0.75 4.29 3.93 2jh3A1 GLU 156 HB2 -0.07 0.11 0.15 -0.04 2.09 2.24 2jh3A1 GLU 156 HB3 -0.06 0.01 0.05 -0.04 1.99 1.95 2jh3A1 GLU 156 HG2 -0.06 0.08 0.02 -0.04 2.34 2.34 2jh3A1 GLU 156 HG3 -0.04 -0.02 -0.05 -0.04 2.34 2.19 2jh3A1 THR 157 H -0.19 0.40 -0.22 -0.55 8.28 7.72 2jh3A1 THR 157 HA -0.11 0.02 0.47 -0.75 4.39 4.02 2jh3A1 THR 157 HB -0.36 0.16 0.23 -0.04 4.32 4.31 2jh3A1 THR 157 HG23 -0.13 -0.01 -0.02 -0.04 1.22 1.01 2jh3A1 HIS 158 H -0.52 0.46 -0.10 -0.55 8.41 7.71 2jh3A1 HIS 158 HA -0.05 -0.01 0.36 -0.75 4.63 4.17 2jh3A1 HIS 158 HB2 -0.22 0.12 0.06 -0.04 3.26 3.18 2jh3A1 HIS 158 HB3 -0.09 -0.08 -0.07 -0.04 3.20 2.91 2jh3A1 HIS 158 HD2 -0.34 -0.13 -0.13 -0.04 6.97 6.32 2jh3A1 HIS 158 HE1 0.03 0.02 -0.58 -0.04 7.75 7.18 2jh3A1 ALA 159 H -0.08 0.66 -0.14 -0.55 8.40 8.29 2jh3A1 ALA 159 HA -0.04 -0.01 0.43 -0.75 4.34 3.96 2jh3A1 ALA 159 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 2jh3A1 GLN 160 H -0.04 0.54 -0.19 -0.55 8.47 8.23 2jh3A1 GLN 160 HA -0.01 0.04 0.37 -0.75 4.36 4.00 2jh3A1 GLN 160 HB2 -0.03 0.00 0.12 -0.04 2.15 2.20 2jh3A1 GLN 160 HB3 -0.03 0.13 0.20 -0.04 2.02 2.27 2jh3A1 GLN 160 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.35 2jh3A1 GLN 160 HG3 -0.01 -0.02 -0.12 -0.04 2.39 2.20 2jh3A1 GLN 160 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 2jh3A1 GLN 160 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2jh3A1 ALA 161 H 0.00 0.44 0.01 -0.55 8.40 8.30 2jh3A1 ALA 161 HA 0.01 0.02 0.52 -0.75 4.34 4.13 2jh3A1 ALA 161 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2jh3A1 LEU 162 H 0.02 0.48 -0.37 -0.55 8.37 7.95 2jh3A1 LEU 162 HA 0.06 0.02 0.53 -0.75 4.35 4.20 2jh3A1 LEU 162 HB2 0.01 0.15 0.11 -0.04 1.64 1.86 2jh3A1 LEU 162 HB3 0.06 -0.04 -0.01 -0.04 1.64 1.61 2jh3A1 LEU 162 HG 0.03 -0.02 -0.01 -0.04 1.64 1.60 2jh3A1 LEU 162 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.75 2jh3A1 LEU 162 HD23 0.07 0.05 -0.00 -0.04 0.89 0.96 2jh3A1 ARG 163 H 0.02 0.36 -0.15 -0.55 8.46 8.14 2jh3A1 ARG 163 HA 0.04 0.04 0.48 -0.75 4.34 4.15 2jh3A1 ARG 163 HB2 0.01 0.13 0.24 -0.04 1.90 2.23 2jh3A1 ARG 163 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 2jh3A1 ARG 163 HG2 0.02 -0.09 0.10 -0.04 1.67 1.65 2jh3A1 ARG 163 HG3 0.00 0.14 0.09 -0.04 1.67 1.86 2jh3A1 ARG 163 HD2 -0.00 -0.04 0.04 -0.04 3.22 3.17 2jh3A1 ARG 163 HD3 0.00 -0.02 0.06 -0.04 3.22 3.22 2jh3A1 GLU 164 H 0.02 0.38 -0.09 -0.55 8.60 8.36 2jh3A1 GLU 164 HA 0.01 0.04 0.25 -0.75 4.29 3.84 2jh3A1 GLU 164 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 2jh3A1 GLU 164 HB3 0.01 -0.04 0.07 -0.04 1.99 1.98 2jh3A1 GLU 164 HG2 0.01 -0.03 0.16 -0.04 2.34 2.43 2jh3A1 GLU 164 HG3 0.01 0.01 0.11 -0.04 2.34 2.43 2jh3A1 ARG 165 H 0.03 0.45 -0.07 -0.55 8.46 8.31 2jh3A1 ARG 165 HA 0.01 -0.02 0.48 -0.75 4.34 4.05 2jh3A1 ARG 165 HB2 0.05 0.09 0.11 -0.04 1.90 2.12 2jh3A1 ARG 165 HB3 0.02 -0.09 0.01 -0.04 1.80 1.70 2jh3A1 ARG 165 HG2 0.02 -0.07 0.03 -0.04 1.67 1.62 2jh3A1 ARG 165 HG3 0.02 0.01 0.10 -0.04 1.67 1.76 2jh3A1 ARG 165 HD2 0.04 0.21 -0.08 -0.04 3.22 3.36 2jh3A1 ARG 165 HD3 0.06 -0.05 -0.02 -0.04 3.22 3.16 2jh3A1 GLY 166 H 0.05 0.39 -0.34 -0.55 8.43 7.99 2jh3A1 GLY 166 HA2 0.03 0.12 0.32 -0.51 4.01 3.98 2jh3A1 GLY 166 HA3 0.00 0.05 0.25 -0.51 4.01 3.80 2jh3A1 GLN 167 H -0.02 0.05 -0.32 -0.55 8.47 7.63 2jh3A1 GLN 167 HA -0.17 0.06 0.31 -0.75 4.36 3.80 2jh3A1 GLN 167 HB2 -0.15 -0.01 0.02 -0.04 2.15 1.96 2jh3A1 GLN 167 HB3 -0.59 -0.02 -0.06 -0.04 2.02 1.31 2jh3A1 GLN 167 HG2 -0.48 -0.04 0.05 -0.04 2.40 1.89 2jh3A1 GLN 167 HG3 -0.21 0.01 0.04 -0.04 2.39 2.19 2jh3A1 GLN 167 HE21 -0.09 -0.01 -0.02 -0.04 6.97 6.81 2jh3A1 GLN 167 HE22 -0.13 0.00 0.01 -0.04 7.69 7.53 2jh3A1 PHE 168 H 0.08 0.07 -0.52 -0.55 8.34 7.41 2jh3A1 PHE 168 HA -0.01 0.35 0.73 -0.75 4.62 4.95 2jh3A1 PHE 168 HB2 -0.01 -0.06 -0.08 -0.04 3.15 2.96 2jh3A1 PHE 168 HB3 -0.01 0.17 0.15 -0.04 3.06 3.33 2jh3A1 PHE 168 HD2 -0.01 0.07 -0.07 -0.04 7.28 7.22 2jh3A1 PHE 168 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.19 2jh3A1 PHE 168 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 2jh3A1 ALA 169 H 0.17 0.63 0.27 -0.55 8.40 8.92 2jh3A1 ALA 169 HA 0.05 0.07 0.38 -0.75 4.34 4.09 2jh3A1 ALA 169 HB3 0.06 -0.01 -0.22 -0.04 1.41 1.20 2jh3A1 GLY 170 H 0.10 0.24 0.17 -0.55 8.43 8.39 2jh3A1 GLY 170 HA2 0.05 0.14 0.20 -0.51 4.01 3.89 2jh3A1 GLY 170 HA3 0.03 0.03 0.51 -0.51 4.01 4.08 2jh3A1 VAL 171 H 0.01 0.23 0.15 -0.55 8.24 8.08 2jh3A1 VAL 171 HA -0.05 0.31 0.99 -0.75 4.13 4.62 2jh3A1 VAL 171 HB -0.01 0.00 0.08 -0.04 2.12 2.15 2jh3A1 VAL 171 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.77 2jh3A1 VAL 171 HG23 -0.00 -0.01 -0.33 -0.04 0.95 0.56 2jh3A1 GLU 172 H -0.05 0.61 0.33 -0.55 8.60 8.94 2jh3A1 GLU 172 HA -0.02 0.11 0.90 -0.75 4.29 4.53 2jh3A1 GLU 172 HB2 0.00 -0.03 -0.00 -0.04 2.09 2.02 2jh3A1 GLU 172 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 2jh3A1 GLU 172 HG2 0.00 -0.14 -0.32 -0.04 2.34 1.85 2jh3A1 GLU 172 HG3 0.02 0.25 0.03 -0.04 2.34 2.60 2jh3A1 VAL 173 H -0.03 0.15 0.18 -0.55 8.24 8.00 2jh3A1 VAL 173 HA -0.04 0.22 0.89 -0.75 4.13 4.45 2jh3A1 VAL 173 HB -0.03 -0.01 0.13 -0.04 2.12 2.17 2jh3A1 VAL 173 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 2jh3A1 VAL 173 HG23 -0.07 -0.01 -0.05 -0.04 0.95 0.78 2jh3A1 VAL 174 H -0.02 0.63 0.32 -0.55 8.24 8.63 2jh3A1 VAL 174 HA 0.02 0.30 0.61 -0.75 4.13 4.30 2jh3A1 VAL 174 HB 0.05 -0.06 -0.26 -0.04 2.12 1.81 2jh3A1 VAL 174 HG13 0.06 0.00 -0.31 -0.04 0.97 0.68 2jh3A1 VAL 174 HG23 -0.01 -0.03 -0.27 -0.04 0.95 0.60 2jh3A1 LEU 175 H 0.03 0.37 0.16 -0.55 8.37 8.38 2jh3A1 LEU 175 HA 0.02 0.19 0.71 -0.75 4.35 4.51 2jh3A1 LEU 175 HB2 0.02 -0.07 -0.04 -0.04 1.64 1.52 2jh3A1 LEU 175 HB3 0.02 0.13 -0.13 -0.04 1.64 1.62 2jh3A1 LEU 175 HG 0.02 0.11 -0.34 -0.04 1.64 1.39 2jh3A1 LEU 175 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2jh3A1 LEU 175 HD23 0.01 -0.01 -0.39 -0.04 0.89 0.46 2jh3A1 GLU 176 H 0.01 0.66 0.24 -0.55 8.60 8.97 2jh3A1 GLU 176 HA 0.01 -0.03 0.47 -0.75 4.29 3.99 2jh3A1 GLU 176 HB2 0.00 0.19 0.23 -0.04 2.09 2.47 2jh3A1 GLU 176 HB3 -0.00 0.07 0.02 -0.04 1.99 2.03 2jh3A1 GLU 176 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 2jh3A1 GLU 176 HG3 -0.01 0.01 -0.13 -0.04 2.34 2.18 2jh3A1 SER 177 H 0.01 0.06 0.14 -0.55 8.46 8.12 2jh3A1 SER 177 HA 0.02 0.02 0.58 -0.75 4.49 4.35 2jh3A1 SER 177 HB2 0.01 0.09 0.10 -0.04 3.95 4.11 2jh3A1 SER 177 HB3 0.02 -0.04 0.16 -0.04 3.93 4.03 2jh3A1 ARG 178 H 0.01 0.07 0.18 -0.55 8.46 8.16 2jh3A1 ARG 178 HA 0.00 0.05 0.51 -0.75 4.34 4.15 2jh3A1 ARG 178 HB2 0.00 0.04 -0.01 -0.04 1.90 1.89 2jh3A1 ARG 178 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 2jh3A1 ARG 178 HG2 0.01 0.04 0.11 -0.04 1.67 1.79 2jh3A1 ARG 178 HG3 0.01 -0.05 0.12 -0.04 1.67 1.72 2jh3A1 ARG 178 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2jh3A1 ARG 178 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 2jh3A1 GLU 179 H -0.00 0.18 0.06 -0.55 8.60 8.29 2jh3A1 GLU 179 HA -0.01 0.21 0.47 -0.75 4.29 4.20 2jh3A1 GLU 179 HB2 -0.03 -0.00 0.04 -0.04 2.09 2.05 2jh3A1 GLU 179 HB3 -0.02 0.14 -0.18 -0.04 1.99 1.89 2jh3A1 GLU 179 HG2 -0.01 0.05 -0.07 -0.04 2.34 2.26 2jh3A1 GLU 179 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2jh3A1 SER 189 HA 0.01 -0.02 0.20 -0.75 4.49 3.92 2jh3A1 SER 189 HB2 0.01 -0.05 0.06 -0.04 3.95 3.92 2jh3A1 SER 189 HB3 0.00 -0.02 0.09 -0.04 3.93 3.97 2jh3A1 ALA 190 H 0.00 0.05 0.08 -0.55 8.40 7.99 2jh3A1 ALA 190 HA 0.01 0.13 0.70 -0.75 4.34 4.42 2jh3A1 ALA 190 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 2jh3A1 VAL 191 H 0.02 0.23 0.15 -0.55 8.24 8.09 2jh3A1 VAL 191 HA 0.02 0.11 0.05 -0.75 4.13 3.56 2jh3A1 VAL 191 HB 0.03 0.01 0.01 -0.04 2.12 2.13 2jh3A1 VAL 191 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 2jh3A1 VAL 191 HG23 0.03 0.09 -0.18 -0.04 0.95 0.85 2jh3A1 PRO 192 HA 0.04 0.10 0.65 -0.51 4.44 4.72 2jh3A1 PRO 192 HB2 0.05 -0.14 0.01 -0.04 2.28 2.16 2jh3A1 PRO 192 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2jh3A1 PRO 192 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 2jh3A1 PRO 192 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 2jh3A1 PRO 192 HD2 0.04 0.10 0.14 -0.04 3.68 3.91 2jh3A1 PRO 192 HD3 0.03 0.20 0.15 -0.04 3.65 3.99 2jh3A1 LEU 193 H 0.05 0.69 0.21 -0.55 8.37 8.78 2jh3A1 LEU 193 HA 0.14 0.11 0.44 -0.75 4.35 4.29 2jh3A1 LEU 193 HB2 0.04 0.01 -0.11 -0.04 1.64 1.54 2jh3A1 LEU 193 HB3 0.06 -0.04 0.03 -0.04 1.64 1.66 2jh3A1 LEU 193 HG 0.14 0.02 -0.35 -0.04 1.64 1.42 2jh3A1 LEU 193 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.77 2jh3A1 LEU 193 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2jh3A1 SER 194 H 0.08 0.05 -0.22 -0.55 8.46 7.83 2jh3A1 SER 194 HA 0.13 0.29 0.49 -0.75 4.49 4.64 2jh3A1 SER 194 HB2 0.07 0.03 0.11 -0.04 3.95 4.12 2jh3A1 SER 194 HB3 0.07 -0.08 0.14 -0.04 3.93 4.01 2jh3A1 GLU 195 H 0.07 0.33 -0.74 -0.55 8.60 7.72 2jh3A1 GLU 195 HA 0.12 0.21 0.76 -0.75 4.29 4.62 2jh3A1 GLU 195 HB2 0.05 0.12 -0.02 -0.04 2.09 2.20 2jh3A1 GLU 195 HB3 0.08 -0.02 0.11 -0.04 1.99 2.12 2jh3A1 GLU 195 HG2 0.08 -0.15 -0.32 -0.04 2.34 1.91 2jh3A1 GLU 195 HG3 0.07 -0.01 -0.05 -0.04 2.34 2.30 2jh3A1 TRP 196 H 0.02 0.42 -0.26 -0.55 7.97 7.60 2jh3A1 TRP 196 HA -0.12 0.01 0.02 -0.75 4.62 3.77 2jh3A1 TRP 196 HB2 -0.10 -0.06 -0.09 -0.04 3.23 2.94 2jh3A1 TRP 196 HB3 -0.08 -0.00 0.07 -0.04 3.23 3.18 2jh3A1 TRP 196 HD1 -0.06 0.22 0.03 -0.04 7.22 7.37 2jh3A1 TRP 196 HE1 -0.05 -0.01 -0.05 -0.04 10.20 10.05 2jh3A1 TRP 196 HE3 -0.13 -0.08 -0.58 -0.04 7.59 6.76 2jh3A1 TRP 196 HZ2 -0.06 0.02 -0.12 -0.04 7.44 7.24 2jh3A1 TRP 196 HZ3 -0.09 0.01 -0.22 -0.04 7.13 6.79 2jh3A1 TRP 196 HH2 -0.07 0.36 -0.23 -0.04 7.19 7.20 2jh3A1 PRO 197 HA -0.49 0.09 0.46 -0.51 4.44 4.00 2jh3A1 PRO 197 HB2 -1.40 0.03 -0.07 -0.04 2.28 0.80 2jh3A1 PRO 197 HB3 -0.91 0.07 0.06 -0.04 2.02 1.19 2jh3A1 PRO 197 HG2 -1.28 0.16 -0.06 -0.04 2.03 0.81 2jh3A1 PRO 197 HG3 -3.17 0.05 -0.07 -0.04 2.03 -1.21 2jh3A1 PRO 197 HD2 -1.67 0.09 -0.31 -0.04 3.68 1.75 2jh3A1 PRO 197 HD3 -2.13 0.01 -0.07 -0.04 3.65 1.42 2jh3A1 SER 198 H -0.76 0.40 -0.35 -0.55 8.46 7.20 2jh3A1 SER 198 HA -0.07 0.05 0.44 -0.75 4.49 4.15 2jh3A1 SER 198 HB2 0.05 -0.07 0.10 -0.04 3.95 3.98 2jh3A1 SER 198 HB3 0.05 -0.03 0.09 -0.04 3.93 4.00 2jh3A1 ARG 199 H -0.08 0.48 -0.55 -0.55 8.46 7.76 2jh3A1 ARG 199 HA 0.00 0.15 0.78 -0.75 4.34 4.52 2jh3A1 ARG 199 HB2 0.04 0.12 -0.01 -0.04 1.90 2.01 2jh3A1 ARG 199 HB3 0.03 -0.09 0.09 -0.04 1.80 1.79 2jh3A1 ARG 199 HG2 0.00 -0.01 -0.28 -0.04 1.67 1.34 2jh3A1 ARG 199 HG3 0.02 -0.06 -0.04 -0.04 1.67 1.54 2jh3A1 ARG 199 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 2jh3A1 ARG 199 HD3 0.01 0.15 0.01 -0.04 3.22 3.35 2jh3A1 VAL 200 H -0.02 0.55 -0.18 -0.55 8.24 8.04 2jh3A1 VAL 200 HA 0.06 0.05 0.96 -0.75 4.13 4.45 2jh3A1 VAL 200 HB 0.15 0.07 0.07 -0.04 2.12 2.37 2jh3A1 VAL 200 HG13 0.14 0.01 -0.20 -0.04 0.97 0.87 2jh3A1 VAL 200 HG23 0.26 -0.01 -0.29 -0.04 0.95 0.87 2jh3A1 GLU 201 H 0.04 0.03 0.11 -0.55 8.60 8.23 2jh3A1 GLU 201 HA 0.02 0.24 0.81 -0.75 4.29 4.61 2jh3A1 GLU 201 HB2 0.02 -0.02 0.01 -0.04 2.09 2.06 2jh3A1 GLU 201 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 2jh3A1 GLU 201 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.27 2jh3A1 GLU 201 HG3 0.01 0.05 -0.46 -0.04 2.34 1.91 2jh3A1 ALA 202 H 0.05 -0.07 0.07 -0.55 8.40 7.90 2jh3A1 ALA 202 HA 0.04 0.14 0.73 -0.75 4.34 4.49 2jh3A1 ALA 202 HB3 0.06 0.05 0.05 -0.04 1.41 1.52 2jh3A1 GLY 203 H 0.05 0.14 0.17 -0.55 8.43 8.24 2jh3A1 GLY 203 HA2 0.05 0.16 0.58 -0.51 4.01 4.29 2jh3A1 GLY 203 HA3 0.04 -0.04 0.37 -0.51 4.01 3.88 2jh3A1 GLN 204 H 0.07 0.15 -0.07 -0.55 8.47 8.07 2jh3A1 GLN 204 HA 0.06 0.23 0.35 -0.75 4.36 4.24 2jh3A1 GLN 204 HB2 0.09 0.06 -0.01 -0.04 2.15 2.25 2jh3A1 GLN 204 HB3 0.12 -0.01 0.08 -0.04 2.02 2.16 2jh3A1 GLN 204 HG2 0.07 0.16 0.28 -0.04 2.40 2.87 2jh3A1 GLN 204 HG3 0.08 -0.07 -0.21 -0.04 2.39 2.15 2jh3A1 GLN 204 HE21 0.15 -0.05 -0.05 -0.04 6.97 6.97 2jh3A1 GLN 204 HE22 0.11 0.01 -0.12 -0.04 7.69 7.64 2jh3A1 ALA 205 H -0.02 0.57 0.27 -0.55 8.40 8.67 2jh3A1 ALA 205 HA -0.02 0.20 0.85 -0.75 4.34 4.61 2jh3A1 ALA 205 HB3 -0.18 0.01 -0.13 -0.04 1.41 1.07 2jh3A1 VAL 206 H -0.10 0.74 0.34 -0.55 8.24 8.67 2jh3A1 VAL 206 HA -0.07 0.24 0.89 -0.75 4.13 4.43 2jh3A1 VAL 206 HB 0.05 0.01 -0.08 -0.04 2.12 2.05 2jh3A1 VAL 206 HG13 -0.11 -0.02 -0.06 -0.04 0.97 0.74 2jh3A1 VAL 206 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.81 2jh3A1 LEU 207 H -0.16 0.74 0.30 -0.55 8.37 8.71 2jh3A1 LEU 207 HA -0.18 0.25 1.01 -0.75 4.35 4.68 2jh3A1 LEU 207 HB2 -0.34 0.01 -0.08 -0.04 1.64 1.19 2jh3A1 LEU 207 HB3 -0.19 -0.02 0.13 -0.04 1.64 1.52 2jh3A1 LEU 207 HG -0.12 -0.03 -0.35 -0.04 1.64 1.10 2jh3A1 LEU 207 HD13 -0.16 0.02 -0.25 -0.04 0.93 0.51 2jh3A1 LEU 207 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.55 2jh3A1 VAL 208 H -0.12 0.81 0.31 -0.55 8.24 8.69 2jh3A1 VAL 208 HA -0.06 0.26 0.75 -0.75 4.13 4.33 2jh3A1 VAL 208 HB -0.09 -0.02 0.06 -0.04 2.12 2.03 2jh3A1 VAL 208 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 2jh3A1 VAL 208 HG23 -0.10 0.03 -0.24 -0.04 0.95 0.60 2jh3A1 PRO 209 HA 0.01 0.04 0.71 -0.51 4.44 4.68 2jh3A1 PRO 209 HB2 -0.03 -0.15 0.01 -0.04 2.28 2.06 2jh3A1 PRO 209 HB3 -0.04 0.00 -0.01 -0.04 2.02 1.94 2jh3A1 PRO 209 HG2 -0.04 0.10 -0.12 -0.04 2.03 1.93 2jh3A1 PRO 209 HG3 -0.05 0.02 -0.09 -0.04 2.03 1.87 2jh3A1 PRO 209 HD2 -0.03 0.25 -0.26 -0.04 3.68 3.60 2jh3A1 PRO 209 HD3 -0.06 0.35 -0.17 -0.04 3.65 3.73 2jh3A1 PHE 210 H 0.15 0.59 0.27 -0.55 8.34 8.79 2jh3A1 PHE 210 HA -0.03 0.06 0.64 -0.75 4.62 4.54 2jh3A1 PHE 210 HB2 -0.01 0.07 0.09 -0.04 3.15 3.25 2jh3A1 PHE 210 HB3 -0.01 0.02 0.28 -0.04 3.06 3.31 2jh3A1 PHE 210 HD2 0.01 -0.01 0.07 -0.04 7.28 7.31 2jh3A1 PHE 210 HE2 0.02 0.02 -0.05 -0.04 7.38 7.33 2jh3A1 PHE 210 HZ 0.15 0.15 -0.03 -0.04 7.32 7.55 2jh3A1 LEU 211 H -0.08 0.43 -0.15 -0.55 8.37 8.02 2jh3A1 LEU 211 HA -0.17 0.08 0.79 -0.75 4.35 4.31 2jh3A1 LEU 211 HB2 -0.09 0.02 -0.14 -0.04 1.64 1.38 2jh3A1 LEU 211 HB3 -0.19 0.10 -0.07 -0.04 1.64 1.44 2jh3A1 LEU 211 HG -0.18 0.01 0.03 -0.04 1.64 1.46 2jh3A1 LEU 211 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 2jh3A1 LEU 211 HD23 -0.07 -0.00 -0.13 -0.04 0.89 0.65 2jh3A1 THR 212 H -0.14 0.12 0.15 -0.55 8.28 7.86 2jh3A1 THR 212 HA -0.07 0.09 0.57 -0.75 4.39 4.23 2jh3A1 THR 212 HB 0.04 0.01 -0.01 -0.04 4.32 4.32 2jh3A1 THR 212 HG23 -0.11 0.03 0.00 -0.04 1.22 1.10 2jh3A1 HIS 213 H -0.29 0.14 -0.02 -0.55 8.41 7.69 2jh3A1 HIS 213 HA -0.07 0.26 0.56 -0.75 4.63 4.63 2jh3A1 HIS 213 HB2 -0.09 -0.05 -0.07 -0.04 3.26 3.01 2jh3A1 HIS 213 HB3 -0.08 0.18 -0.23 -0.04 3.20 3.03 2jh3A1 HIS 213 HD2 -0.13 -0.06 -0.29 -0.04 6.97 6.44 2jh3A1 HIS 213 HE1 -0.16 0.04 0.03 -0.04 7.75 7.61 2jh3A1 LEU 214 H 0.01 0.28 0.01 -0.55 8.37 8.13 2jh3A1 LEU 214 HA -0.17 0.06 0.76 -0.75 4.35 4.25 2jh3A1 LEU 214 HB2 -0.07 0.02 -0.17 -0.04 1.64 1.37 2jh3A1 LEU 214 HB3 -0.05 0.06 0.13 -0.04 1.64 1.73 2jh3A1 LEU 214 HG -0.06 0.03 -0.18 -0.04 1.64 1.39 2jh3A1 LEU 214 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.73 2jh3A1 LEU 214 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.79 2jh3A1 GLY 215 H -0.08 0.10 0.01 -0.55 8.43 7.91 2jh3A1 GLY 215 HA2 -0.10 0.13 0.54 -0.51 4.01 4.07 2jh3A1 GLY 215 HA3 -0.12 -0.02 0.34 -0.51 4.01 3.70 2jh3A1 LYS 216 H -0.22 0.14 0.18 -0.55 8.42 7.96 2jh3A1 LYS 216 HA -0.07 0.19 0.35 -0.75 4.32 4.05 2jh3A1 LYS 216 HB2 -0.21 -0.03 0.14 -0.04 1.87 1.72 2jh3A1 LYS 216 HB3 -0.08 0.10 0.06 -0.04 1.79 1.83 2jh3A1 LYS 216 HG2 -0.08 0.06 0.02 -0.04 1.46 1.42 2jh3A1 LYS 216 HG3 -0.13 -0.07 0.10 -0.04 1.46 1.31 2jh3A1 LYS 216 HD2 -0.07 0.02 0.03 -0.04 1.69 1.63 2jh3A1 LYS 216 HD3 -0.05 0.05 0.03 -0.04 1.68 1.67 2jh3A1 LYS 216 HE2 -0.04 0.04 0.02 -0.04 2.99 2.97 2jh3A1 LYS 216 HE3 -0.07 -0.07 0.04 -0.04 2.99 2.85 2jh3A1 HIS 217 H -0.11 0.02 -0.03 -0.55 8.41 7.75 2jh3A1 HIS 217 HA -0.05 0.18 0.54 -0.75 4.63 4.54 2jh3A1 HIS 217 HB2 -0.09 -0.14 0.11 -0.04 3.26 3.09 2jh3A1 HIS 217 HB3 -0.05 0.10 -0.02 -0.04 3.20 3.18 2jh3A1 HIS 217 HD2 -0.04 0.05 0.01 -0.04 6.97 6.95 2jh3A1 HIS 217 HE1 0.02 0.04 0.01 -0.04 7.75 7.77 2jh3A1 ALA 218 H 0.02 0.00 -0.17 -0.55 8.40 7.70 2jh3A1 ALA 218 HA -0.01 0.09 0.35 -0.75 4.34 4.02 2jh3A1 ALA 218 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 2jh3A1 ALA 219 H -0.03 0.31 -0.51 -0.55 8.40 7.63 2jh3A1 ALA 219 HA -0.03 0.07 0.57 -0.75 4.34 4.20 2jh3A1 ALA 219 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 2jh3A1 GLU 220 H 0.00 0.52 -0.01 -0.55 8.60 8.57 2jh3A1 GLU 220 HA 0.00 0.06 0.61 -0.75 4.29 4.22 2jh3A1 GLU 220 HB2 0.02 0.06 0.21 -0.04 2.09 2.33 2jh3A1 GLU 220 HB3 0.02 0.12 0.22 -0.04 1.99 2.31 2jh3A1 GLU 220 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 2jh3A1 GLU 220 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 2jh3A1 ARG 221 H 0.00 0.42 -0.15 -0.55 8.46 8.18 2jh3A1 ARG 221 HA 0.00 0.07 0.44 -0.75 4.34 4.10 2jh3A1 ARG 221 HB2 -0.01 0.05 0.07 -0.04 1.90 1.97 2jh3A1 ARG 221 HB3 -0.01 0.01 0.05 -0.04 1.80 1.82 2jh3A1 ARG 221 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.59 2jh3A1 ARG 221 HG3 -0.01 0.19 -0.04 -0.04 1.67 1.77 2jh3A1 ARG 221 HD2 -0.05 -0.04 -0.07 -0.04 3.22 3.02 2jh3A1 ARG 221 HD3 -0.03 -0.08 -0.09 -0.04 3.22 2.98 2jh3A1 LEU 222 H -0.01 0.32 -0.34 -0.55 8.37 7.80 2jh3A1 LEU 222 HA 0.01 -0.00 0.58 -0.75 4.35 4.18 2jh3A1 LEU 222 HB2 -0.02 -0.07 0.09 -0.04 1.64 1.60 2jh3A1 LEU 222 HB3 -0.02 0.13 0.24 -0.04 1.64 1.95 2jh3A1 LEU 222 HG -0.03 0.06 -0.03 -0.04 1.64 1.61 2jh3A1 LEU 222 HD13 -0.03 0.00 -0.24 -0.04 0.93 0.62 2jh3A1 LEU 222 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 2jh3A1 GLN 223 H 0.00 0.54 -0.04 -0.55 8.47 8.42 2jh3A1 GLN 223 HA 0.01 0.06 0.46 -0.75 4.36 4.14 2jh3A1 GLN 223 HB2 0.01 0.07 0.22 -0.04 2.15 2.42 2jh3A1 GLN 223 HB3 0.01 -0.02 0.03 -0.04 2.02 2.01 2jh3A1 GLN 223 HG2 -0.00 0.14 0.10 -0.04 2.40 2.60 2jh3A1 GLN 223 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 2jh3A1 GLN 223 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.92 2jh3A1 GLN 223 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2jh3A1 GLN 224 H 0.01 0.56 -0.19 -0.55 8.47 8.31 2jh3A1 GLN 224 HA 0.02 0.03 0.39 -0.75 4.36 4.05 2jh3A1 GLN 224 HB2 0.02 0.05 0.02 -0.04 2.15 2.19 2jh3A1 GLN 224 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 2jh3A1 GLN 224 HG2 0.01 0.94 0.38 -0.04 2.40 3.69 2jh3A1 GLN 224 HG3 0.01 -0.37 0.31 -0.04 2.39 2.30 2jh3A1 GLN 224 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.83 2jh3A1 GLN 224 HE22 0.01 -0.01 -0.12 -0.04 7.69 7.53 2jh3A1 ALA 225 H 0.03 0.41 -0.31 -0.55 8.40 7.99 2jh3A1 ALA 225 HA 0.06 0.01 0.44 -0.75 4.34 4.09 2jh3A1 ALA 225 HB3 0.06 0.00 0.05 -0.04 1.41 1.48 2jh3A1 LEU 226 H 0.07 0.49 -0.19 -0.55 8.37 8.19 2jh3A1 LEU 226 HA 0.27 0.07 0.49 -0.75 4.35 4.42 2jh3A1 LEU 226 HB2 0.06 0.12 0.12 -0.04 1.64 1.90 2jh3A1 LEU 226 HB3 0.12 0.00 -0.01 -0.04 1.64 1.72 2jh3A1 LEU 226 HG 0.03 0.12 -0.02 -0.04 1.64 1.73 2jh3A1 LEU 226 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.75 2jh3A1 LEU 226 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 2jh3A1 ALA 227 H 0.07 0.36 -0.26 -0.55 8.40 8.02 2jh3A1 ALA 227 HA 0.06 0.07 0.57 -0.75 4.34 4.29 2jh3A1 ALA 227 HB3 0.03 0.04 0.09 -0.04 1.41 1.52 2jh3A1 GLN 228 H 0.06 0.38 -0.08 -0.55 8.47 8.28 2jh3A1 GLN 228 HA 0.03 0.02 0.60 -0.75 4.36 4.26 2jh3A1 GLN 228 HB2 0.06 0.08 0.23 -0.04 2.15 2.48 2jh3A1 GLN 228 HB3 0.04 -0.01 0.03 -0.04 2.02 2.04 2jh3A1 GLN 228 HG2 0.02 -0.03 0.06 -0.04 2.40 2.40 2jh3A1 GLN 228 HG3 0.03 0.09 0.11 -0.04 2.39 2.57 2jh3A1 GLN 228 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.87 2jh3A1 GLN 228 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2jh3A1 ALA 229 H 0.10 0.56 0.01 -0.55 8.40 8.52 2jh3A1 ALA 229 HA 0.11 0.18 0.53 -0.75 4.34 4.40 2jh3A1 ALA 229 HB3 -0.13 -0.00 0.04 -0.04 1.41 1.27 2jh3A1 ALA 230 H 0.08 0.37 -0.38 -0.55 8.40 7.93 2jh3A1 ALA 230 HA 0.02 0.13 0.26 -0.75 4.34 4.00 2jh3A1 ALA 230 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 2jh3A1 GLU 231 H 0.03 0.36 -0.24 -0.55 8.60 8.20 2jh3A1 GLU 231 HA -0.01 0.06 0.50 -0.75 4.29 4.09 2jh3A1 GLU 231 HB2 -0.01 0.04 0.04 -0.04 2.09 2.12 2jh3A1 GLU 231 HB3 -0.02 -0.07 -0.03 -0.04 1.99 1.83 2jh3A1 GLU 231 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 2jh3A1 GLU 231 HG3 0.01 0.33 0.13 -0.04 2.34 2.77 2jh3A1 ARG 232 H -0.00 0.53 -0.04 -0.55 8.46 8.40 2jh3A1 ARG 232 HA -0.18 -0.02 0.54 -0.75 4.34 3.92 2jh3A1 ARG 232 HB2 0.02 0.15 0.13 -0.04 1.90 2.15 2jh3A1 ARG 232 HB3 -0.52 -0.08 0.07 -0.04 1.80 1.22 2jh3A1 ARG 232 HG2 -0.12 -0.09 0.05 -0.04 1.67 1.47 2jh3A1 ARG 232 HG3 -0.04 0.02 0.09 -0.04 1.67 1.69 2jh3A1 ARG 232 HD2 0.09 0.21 -0.06 -0.04 3.22 3.42 2jh3A1 ARG 232 HD3 -0.01 -0.08 -0.02 -0.04 3.22 3.06 2jh3A1 PHE 233 H 0.03 0.30 -0.75 -0.55 8.34 7.36 2jh3A1 PHE 233 HA -0.12 0.08 0.74 -0.75 4.62 4.57 2jh3A1 PHE 233 HB2 -0.33 0.20 0.09 -0.04 3.15 3.07 2jh3A1 PHE 233 HB3 -0.26 -0.09 0.04 -0.04 3.06 2.71 2jh3A1 PHE 233 HD2 -0.20 0.09 -0.06 -0.04 7.28 7.07 2jh3A1 PHE 233 HE2 -0.12 0.01 -0.03 -0.04 7.38 7.19 2jh3A1 PHE 233 HZ -0.10 -0.03 -0.02 -0.04 7.32 7.13 2jh3A1 PRO 234 HA 0.01 0.23 0.44 -0.51 4.44 4.61 2jh3A1 PRO 234 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 2jh3A1 PRO 234 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 2jh3A1 PRO 234 HG2 -0.03 -0.05 0.04 -0.04 2.03 1.94 2jh3A1 PRO 234 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 2jh3A1 PRO 234 HD2 -0.08 0.09 0.02 -0.04 3.68 3.66 2jh3A1 PRO 234 HD3 -0.07 0.37 -0.30 -0.04 3.65 3.60 2jh3A1 GLN 235 H 0.01 0.04 -0.38 -0.55 8.47 7.59 2jh3A1 GLN 235 HA 0.01 0.12 0.59 -0.75 4.36 4.32 2jh3A1 GLN 235 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 2jh3A1 GLN 235 HB3 0.00 -0.07 0.02 -0.04 2.02 1.93 2jh3A1 GLN 235 HG2 0.02 0.10 -0.39 -0.04 2.40 2.09 2jh3A1 GLN 235 HG3 0.02 -0.04 -0.07 -0.04 2.39 2.26 2jh3A1 GLN 235 HE21 0.05 0.03 -0.01 -0.04 6.97 7.00 2jh3A1 GLN 235 HE22 0.09 0.02 -0.07 -0.04 7.69 7.68 2jh3A1 ALA 236 H -0.02 0.53 -0.36 -0.55 8.40 8.00 2jh3A1 ALA 236 HA -0.14 -0.00 0.29 -0.75 4.34 3.74 2jh3A1 ALA 236 HB3 -0.31 -0.02 0.02 -0.04 1.41 1.06 2jh3A1 PRO 237 HA 0.07 0.10 0.54 -0.51 4.44 4.64 2jh3A1 PRO 237 HB2 0.11 0.04 -0.30 -0.04 2.28 2.09 2jh3A1 PRO 237 HB3 0.08 0.03 0.01 -0.04 2.02 2.09 2jh3A1 PRO 237 HG2 0.29 -0.09 -0.26 -0.04 2.03 1.94 2jh3A1 PRO 237 HG3 0.12 0.23 -0.09 -0.04 2.03 2.25 2jh3A1 PRO 237 HD2 0.05 -0.03 0.08 -0.04 3.68 3.75 2jh3A1 PRO 237 HD3 0.01 0.16 0.12 -0.04 3.65 3.90 2jh3A1 PRO 238 HA 0.01 0.05 0.41 -0.51 4.44 4.40 2jh3A1 PRO 238 HB2 -0.21 -0.02 0.00 -0.04 2.28 2.01 2jh3A1 PRO 238 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.04 2jh3A1 PRO 238 HG2 0.03 -0.00 0.17 -0.04 2.03 2.19 2jh3A1 PRO 238 HG3 0.03 -0.00 0.13 -0.04 2.03 2.15 2jh3A1 PRO 238 HD2 0.05 0.38 0.34 -0.04 3.68 4.41 2jh3A1 PRO 238 HD3 0.05 0.11 0.26 -0.04 3.65 4.03 2jh3A1 LEU 239 H -0.12 0.15 0.15 -0.55 8.37 8.01 2jh3A1 LEU 239 HA -0.35 0.25 0.86 -0.75 4.35 4.35 2jh3A1 LEU 239 HB2 -0.52 0.09 -0.08 -0.04 1.64 1.09 2jh3A1 LEU 239 HB3 -0.22 -0.06 0.08 -0.04 1.64 1.40 2jh3A1 LEU 239 HG -0.38 -0.02 -0.52 -0.04 1.64 0.67 2jh3A1 LEU 239 HD13 -0.88 0.03 -0.32 -0.04 0.93 -0.29 2jh3A1 LEU 239 HD23 -0.84 -0.02 -0.15 -0.04 0.89 -0.16 2jh3A1 HIS 240 H -0.24 0.67 0.28 -0.55 8.41 8.57 2jh3A1 HIS 240 HA -0.06 0.11 0.93 -0.75 4.63 4.85 2jh3A1 HIS 240 HB2 -0.06 -0.05 0.07 -0.04 3.26 3.19 2jh3A1 HIS 240 HB3 -0.04 0.13 -0.02 -0.04 3.20 3.23 2jh3A1 HIS 240 HD2 -0.02 0.06 -0.05 -0.04 6.97 6.91 2jh3A1 HIS 240 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 2jh3A1 VAL 241 H -0.01 0.20 0.13 -0.55 8.24 8.00 2jh3A1 VAL 241 HA -0.09 0.11 1.06 -0.75 4.13 4.45 2jh3A1 VAL 241 HB -0.05 -0.02 0.11 -0.04 2.12 2.12 2jh3A1 VAL 241 HG13 -0.06 0.00 -0.13 -0.04 0.97 0.74 2jh3A1 VAL 241 HG23 -0.14 0.01 -0.19 -0.04 0.95 0.59 2jh3A1 GLY 242 H -0.06 0.62 0.33 -0.55 8.43 8.78 2jh3A1 GLY 242 HA2 -0.01 0.05 0.60 -0.51 4.01 4.14 2jh3A1 GLY 242 HA3 -0.03 0.08 0.34 -0.51 4.01 3.89 2jh3A1 GLY 243 H -0.00 0.10 0.13 -0.55 8.43 8.11 2jh3A1 GLY 243 HA2 -0.02 0.07 0.65 -0.51 4.01 4.20 2jh3A1 GLY 243 HA3 -0.00 0.01 0.31 -0.51 4.01 3.82 2jh3A1 PRO 244 HA -0.03 0.19 0.43 -0.51 4.44 4.51 2jh3A1 PRO 244 HB2 -0.03 0.02 -0.21 -0.04 2.28 2.02 2jh3A1 PRO 244 HB3 -0.07 -0.02 -0.25 -0.04 2.02 1.64 2jh3A1 PRO 244 HG2 -0.03 -0.14 -0.14 -0.04 2.03 1.67 2jh3A1 PRO 244 HG3 -0.06 0.06 -0.16 -0.04 2.03 1.83 2jh3A1 PRO 244 HD2 -0.01 0.11 0.14 -0.04 3.68 3.87 2jh3A1 PRO 244 HD3 -0.03 0.18 0.18 -0.04 3.65 3.95 2jh3A1 VAL 245 H -0.03 0.47 0.34 -0.55 8.24 8.48 2jh3A1 VAL 245 HA 0.00 0.14 0.27 -0.75 4.13 3.79 2jh3A1 VAL 245 HB 0.02 0.11 0.07 -0.04 2.12 2.28 2jh3A1 VAL 245 HG13 -0.05 -0.03 -0.02 -0.04 0.97 0.83 2jh3A1 VAL 245 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 2jh3A1 GLY 246 H -0.06 0.41 -0.16 -0.55 8.43 8.08 2jh3A1 GLY 246 HA2 -0.04 -0.02 0.24 -0.51 4.01 3.67 2jh3A1 GLY 246 HA3 -0.05 -0.04 0.36 -0.51 4.01 3.77 2jh3A1 GLU 247 H 0.01 0.44 -0.62 -0.55 8.60 7.89 2jh3A1 GLU 247 HA 0.00 0.09 0.70 -0.75 4.29 4.33 2jh3A1 GLU 247 HB2 0.02 0.09 -0.00 -0.04 2.09 2.16 2jh3A1 GLU 247 HB3 0.00 -0.05 0.11 -0.04 1.99 2.00 2jh3A1 GLU 247 HG2 0.00 0.00 -0.09 -0.04 2.34 2.21 2jh3A1 GLU 247 HG3 0.00 -0.05 0.01 -0.04 2.34 2.26 2jh3A1 HIS 248 H 0.11 0.59 -0.14 -0.55 8.41 8.42 2jh3A1 HIS 248 HA -0.01 0.19 0.53 -0.75 4.63 4.58 2jh3A1 HIS 248 HB2 -0.01 0.07 0.12 -0.04 3.26 3.40 2jh3A1 HIS 248 HB3 -0.01 -0.08 0.11 -0.04 3.20 3.18 2jh3A1 HIS 248 HD2 -0.00 0.05 -0.02 -0.04 6.97 6.96 2jh3A1 HIS 248 HE1 0.00 0.02 -0.06 -0.04 7.75 7.68 2jh3A1 PRO 249 HA -0.06 0.07 0.21 -0.51 4.44 4.15 2jh3A1 PRO 249 HB2 -0.12 0.03 -0.02 -0.04 2.28 2.12 2jh3A1 PRO 249 HB3 -0.09 0.04 0.11 -0.04 2.02 2.04 2jh3A1 PRO 249 HG2 -0.24 0.07 0.08 -0.04 2.03 1.89 2jh3A1 PRO 249 HG3 -0.16 0.08 0.11 -0.04 2.03 2.01 2jh3A1 PRO 249 HD2 -1.28 0.08 0.16 -0.04 3.68 2.60 2jh3A1 PRO 249 HD3 -0.45 0.21 0.27 -0.04 3.65 3.64 2jh3A1 ALA 250 H 0.18 0.13 -0.52 -0.55 8.40 7.64 2jh3A1 ALA 250 HA 0.06 0.08 0.38 -0.75 4.34 4.11 2jh3A1 ALA 250 HB3 0.23 0.03 0.02 -0.04 1.41 1.64 2jh3A1 VAL 251 H 0.07 0.65 -0.28 -0.55 8.24 8.12 2jh3A1 VAL 251 HA 0.02 0.00 0.32 -0.75 4.13 3.72 2jh3A1 VAL 251 HB -0.01 -0.10 0.01 -0.04 2.12 1.98 2jh3A1 VAL 251 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2jh3A1 VAL 251 HG23 0.01 0.19 -0.02 -0.04 0.95 1.09 2jh3A1 ALA 252 H 0.00 0.44 -0.32 -0.55 8.40 7.98 2jh3A1 ALA 252 HA -0.02 0.00 0.32 -0.75 4.34 3.89 2jh3A1 ALA 252 HB3 -0.01 0.04 0.06 -0.04 1.41 1.47 2jh3A1 GLU 253 H 0.00 0.28 -0.21 -0.55 8.60 8.12 2jh3A1 GLU 253 HA -0.01 0.08 0.49 -0.75 4.29 4.11 2jh3A1 GLU 253 HB2 0.01 0.13 0.10 -0.04 2.09 2.29 2jh3A1 GLU 253 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.94 2jh3A1 GLU 253 HG2 0.00 -0.01 0.00 -0.04 2.34 2.29 2jh3A1 GLU 253 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 2jh3A1 VAL 254 H -0.01 0.30 -0.31 -0.55 8.24 7.66 2jh3A1 VAL 254 HA -0.10 0.04 0.50 -0.75 4.13 3.81 2jh3A1 VAL 254 HB -0.03 0.11 0.04 -0.04 2.12 2.20 2jh3A1 VAL 254 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 2jh3A1 VAL 254 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 2jh3A1 VAL 255 H -0.05 0.53 -0.06 -0.55 8.24 8.10 2jh3A1 VAL 255 HA -0.09 -0.01 0.43 -0.75 4.13 3.71 2jh3A1 VAL 255 HB -0.05 0.17 0.15 -0.04 2.12 2.35 2jh3A1 VAL 255 HG13 -0.08 -0.00 -0.19 -0.04 0.97 0.66 2jh3A1 VAL 255 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.86 2jh3A1 LEU 256 H -0.05 0.50 -0.20 -0.55 8.37 8.09 2jh3A1 LEU 256 HA 0.01 0.03 0.40 -0.75 4.35 4.03 2jh3A1 LEU 256 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 2jh3A1 LEU 256 HB3 0.03 0.00 -0.01 -0.04 1.64 1.62 2jh3A1 LEU 256 HG 0.01 0.09 0.04 -0.04 1.64 1.73 2jh3A1 LEU 256 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 2jh3A1 LEU 256 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 2jh3A1 ALA 257 H -0.10 0.40 -0.21 -0.55 8.40 7.94 2jh3A1 ALA 257 HA -0.03 0.03 0.43 -0.75 4.34 4.03 2jh3A1 ALA 257 HB3 -0.16 0.01 0.12 -0.04 1.41 1.34 2jh3A1 LEU 258 H -0.29 0.59 -0.11 -0.55 8.37 8.00 2jh3A1 LEU 258 HA -0.07 -0.03 0.50 -0.75 4.35 4.00 2jh3A1 LEU 258 HB2 -0.16 0.08 0.15 -0.04 1.64 1.66 2jh3A1 LEU 258 HB3 -0.08 0.03 -0.15 -0.04 1.64 1.40 2jh3A1 LEU 258 HG -0.07 -0.09 -0.04 -0.04 1.64 1.40 2jh3A1 LEU 258 HD13 -0.03 0.00 -0.31 -0.04 0.93 0.56 2jh3A1 LEU 258 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 2jh3A1 ALA 259 H -0.06 0.60 -0.10 -0.55 8.40 8.30 2jh3A1 ALA 259 HA -0.01 -0.01 0.42 -0.75 4.34 3.99 2jh3A1 ALA 259 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 2jh3A1 ALA 260 H 0.03 0.34 -0.34 -0.55 8.40 7.88 2jh3A1 ALA 260 HA 0.06 0.04 0.33 -0.75 4.34 4.01 2jh3A1 ALA 260 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 2jh3A1 GLU 261 H 0.03 0.44 -0.02 -0.55 8.60 8.51 2jh3A1 GLU 261 HA 0.04 -0.09 0.40 -0.75 4.29 3.89 2jh3A1 GLU 261 HB2 0.05 0.13 0.18 -0.04 2.09 2.41 2jh3A1 GLU 261 HB3 0.05 -0.11 -0.01 -0.04 1.99 1.88 2jh3A1 GLU 261 HG2 0.09 -0.05 0.07 -0.04 2.34 2.41 2jh3A1 GLU 261 HG3 0.12 0.38 0.15 -0.04 2.34 2.95 2jh3A1 GLY 262 H 0.02 0.08 0.15 -0.55 8.43 8.14 2jh3A1 GLY 262 HA2 0.01 -0.06 0.29 -0.51 4.01 3.75 2jh3A1 GLY 262 HA3 0.01 0.13 0.48 -0.51 4.01 4.12 2jh3A1 ARG 263 H 0.02 0.58 -0.30 -0.55 8.46 8.20 2jh3A1 ARG 263 HA 0.01 0.02 0.62 -0.75 4.34 4.24 2jh3A1 ARG 263 HB2 0.00 0.15 0.18 -0.04 1.90 2.19 2jh3A1 ARG 263 HB3 0.03 -0.02 0.11 -0.04 1.80 1.88 2jh3A1 ARG 263 HG2 0.03 0.32 0.20 -0.04 1.67 2.18 2jh3A1 ARG 263 HG3 0.00 -0.11 0.15 -0.04 1.67 1.68 2jh3A1 ARG 263 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.17 2jh3A1 ARG 263 HD3 0.04 0.02 -0.02 -0.04 3.22 3.21 2jh3A1 GLU 264 H 0.01 0.39 0.36 -0.55 8.60 8.81 2jh3A1 GLU 264 HA 0.00 -0.01 0.32 -0.75 4.29 3.85 2jh3A1 GLU 264 HB2 0.00 0.02 0.18 -0.04 2.09 2.25 2jh3A1 GLU 264 HB3 0.00 -0.06 -0.04 -0.04 1.99 1.85 2jh3A1 GLU 264 HG2 0.00 -0.07 0.07 -0.04 2.34 2.30 2jh3A1 GLU 264 HG3 0.00 0.02 0.10 -0.04 2.34 2.43 2jh3A1 ASP 265 H -0.00 0.10 -0.54 -0.55 8.40 7.40 2jh3A1 ASP 265 HA -0.00 0.00 -0.06 -0.75 4.63 3.81 2jh3A1 ASP 265 HB2 -0.01 -0.02 -0.03 -0.04 2.71 2.61 2jh3A1 ASP 265 HB3 -0.01 -0.35 0.28 -0.04 2.70 2.58 2jh3A1 GLU 266 H -0.02 0.14 0.10 -0.55 8.60 8.27 2jh3A1 GLU 266 HA -0.04 0.32 1.01 -0.75 4.29 4.83 2jh3A1 GLU 266 HB2 -0.02 -0.05 0.05 -0.04 2.09 2.03 2jh3A1 GLU 266 HB3 -0.03 0.04 0.19 -0.04 1.99 2.15 2jh3A1 GLU 266 HG2 -0.04 0.04 0.04 -0.04 2.34 2.34 2jh3A1 GLU 266 HG3 -0.02 0.04 -0.13 -0.04 2.34 2.19 2jh3A1 ARG 267 H -0.02 0.01 -0.13 -0.55 8.46 7.76 2jh3A1 ARG 267 HA -0.03 0.09 0.41 -0.75 4.34 4.05 2jh3A1 ARG 267 HB2 -0.02 -0.03 0.14 -0.04 1.90 1.95 2jh3A1 ARG 267 HB3 -0.02 0.08 0.03 -0.04 1.80 1.85 2jh3A1 ARG 267 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 2jh3A1 ARG 267 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 2jh3A1 ARG 267 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 2jh3A1 ARG 267 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 2jh3A1 GLY 268 H -0.03 -0.00 -0.04 -0.55 8.43 7.82 2jh3A1 GLY 268 HA2 -0.05 0.02 0.14 -0.51 4.01 3.61 2jh3A1 GLY 268 HA3 -0.06 0.15 0.61 -0.51 4.01 4.21 2jh3A1 GLY 269 H -0.06 0.45 0.17 -0.55 8.43 8.45 2jh3A1 GLY 269 HA2 0.00 0.22 0.89 -0.51 4.01 4.61 2jh3A1 GLY 269 HA3 0.02 -0.12 0.38 -0.51 4.01 3.77 2jh3A1 ASP 270 H 0.04 0.06 0.19 -0.55 8.40 8.15 2jh3A1 ASP 270 HA 0.02 0.26 0.85 -0.75 4.63 5.01 2jh3A1 ASP 270 HB2 0.04 0.01 0.04 -0.04 2.71 2.76 2jh3A1 ASP 270 HB3 0.04 -0.02 0.17 -0.04 2.70 2.84 2jh3A1 ILE 271 H 0.09 0.16 0.15 -0.55 8.25 8.10 2jh3A1 ILE 271 HA 0.26 0.14 0.68 -0.75 4.18 4.52 2jh3A1 ILE 271 HB 0.11 0.10 0.04 -0.04 1.89 2.10 2jh3A1 ILE 271 HG12 0.07 -0.00 0.06 -0.04 1.49 1.57 2jh3A1 ILE 271 HG13 0.07 -0.08 -0.26 -0.04 1.21 0.91 2jh3A1 ILE 271 HG23 0.18 0.01 0.00 -0.04 0.93 1.08 2jh3A1 ILE 271 HD13 0.07 0.01 -0.07 -0.04 0.88 0.84 2jh3A1 ASP 272 H 0.01 0.70 0.30 -0.55 8.40 8.86 2jh3A1 ASP 272 HA 0.05 0.07 0.67 -0.75 4.63 4.67 2jh3A1 ASP 272 HB2 0.01 0.10 -0.20 -0.04 2.71 2.57 2jh3A1 ASP 272 HB3 -0.02 0.12 0.03 -0.04 2.70 2.80 2jh3A1 GLN 273 H 0.05 0.20 0.15 -0.55 8.47 8.33 2jh3A1 GLN 273 HA 0.06 0.09 0.18 -0.75 4.36 3.93 2jh3A1 GLN 273 HB2 0.04 -0.01 0.11 -0.04 2.15 2.26 2jh3A1 GLN 273 HB3 0.04 0.03 0.01 -0.04 2.02 2.06 2jh3A1 GLN 273 HG2 0.04 0.09 0.07 -0.04 2.40 2.56 2jh3A1 GLN 273 HG3 0.03 0.04 0.04 -0.04 2.39 2.46 2jh3A1 GLN 273 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.95 2jh3A1 GLN 273 HE22 0.04 0.07 0.01 -0.04 7.69 7.77 2jh3A1 ALA 274 H 0.07 0.10 -0.04 -0.55 8.40 7.98 2jh3A1 ALA 274 HA 0.07 0.11 0.48 -0.75 4.34 4.25 2jh3A1 ALA 274 HB3 0.09 0.02 0.02 -0.04 1.41 1.51 2jh3A1 HIS 275 H 0.16 0.10 -0.21 -0.55 8.41 7.92 2jh3A1 HIS 275 HA 0.08 0.04 0.58 -0.75 4.63 4.57 2jh3A1 HIS 275 HB2 0.07 0.11 0.02 -0.04 3.26 3.43 2jh3A1 HIS 275 HB3 0.03 0.09 0.06 -0.04 3.20 3.33 2jh3A1 HIS 275 HD2 0.18 0.08 -0.20 -0.04 6.97 6.98 2jh3A1 HIS 275 HE1 -0.33 -0.04 -0.10 -0.04 7.75 7.24 2jh3A1 ALA 276 H 0.15 0.52 -0.14 -0.55 8.40 8.38 2jh3A1 ALA 276 HA 0.16 0.01 0.32 -0.75 4.34 4.08 2jh3A1 ALA 276 HB3 0.08 0.01 0.03 -0.04 1.41 1.50 2jh3A1 GLU 277 H -0.06 0.59 -0.18 -0.55 8.60 8.41 2jh3A1 GLU 277 HA -0.13 0.01 0.45 -0.75 4.29 3.86 2jh3A1 GLU 277 HB2 -0.19 0.15 0.17 -0.04 2.09 2.17 2jh3A1 GLU 277 HB3 -0.18 -0.03 -0.03 -0.04 1.99 1.70 2jh3A1 GLU 277 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2jh3A1 GLU 277 HG3 0.00 0.21 0.09 -0.04 2.34 2.61 2jh3A1 ALA 278 H -0.53 0.47 -0.21 -0.55 8.40 7.58 2jh3A1 ALA 278 HA -1.37 0.03 0.40 -0.75 4.34 2.65 2jh3A1 ALA 278 HB3 -0.55 0.03 0.05 -0.04 1.41 0.90 2jh3A1 TRP 279 H -0.15 0.46 -0.24 -0.55 7.97 7.49 2jh3A1 TRP 279 HA -0.11 -0.01 0.43 -0.75 4.62 4.17 2jh3A1 TRP 279 HB2 -0.19 0.13 0.08 -0.04 3.23 3.21 2jh3A1 TRP 279 HB3 -0.10 -0.04 0.03 -0.04 3.23 3.08 2jh3A1 TRP 279 HD1 -1.02 0.31 -0.02 -0.04 7.22 6.46 2jh3A1 TRP 279 HE1 -0.36 0.03 -0.05 -0.04 10.20 9.78 2jh3A1 TRP 279 HE3 -0.05 -0.01 -0.02 -0.04 7.59 7.47 2jh3A1 TRP 279 HZ2 -0.00 -0.05 -0.05 -0.04 7.44 7.30 2jh3A1 TRP 279 HZ3 -0.02 0.04 -0.10 -0.04 7.13 7.00 2jh3A1 TRP 279 HH2 0.01 -0.01 -0.10 -0.04 7.19 7.04 2jh3A1 ALA 280 H -0.06 0.52 -0.16 -0.55 8.40 8.15 2jh3A1 ALA 280 HA 0.05 0.00 0.57 -0.75 4.34 4.20 2jh3A1 ALA 280 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 2jh3A1 ALA 281 H -0.26 0.54 -0.17 -0.55 8.40 7.97 2jh3A1 ALA 281 HA -0.09 0.05 0.52 -0.75 4.34 4.06 2jh3A1 ALA 281 HB3 -0.52 0.04 0.11 -0.04 1.41 1.01 2jh3A1 LEU 282 H -0.14 0.42 -0.17 -0.55 8.37 7.93 2jh3A1 LEU 282 HA 0.22 0.03 0.34 -0.75 4.35 4.19 2jh3A1 LEU 282 HB2 -0.26 -0.00 0.05 -0.04 1.64 1.38 2jh3A1 LEU 282 HB3 -0.01 0.09 0.12 -0.04 1.64 1.80 2jh3A1 LEU 282 HG -0.14 -0.06 -0.09 -0.04 1.64 1.31 2jh3A1 LEU 282 HD13 0.17 -0.01 -0.34 -0.04 0.93 0.72 2jh3A1 LEU 282 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 2jh3A1 ARG 283 H 0.09 0.60 -0.07 -0.55 8.46 8.53 2jh3A1 ARG 283 HA 0.01 -0.03 0.42 -0.75 4.34 3.98 2jh3A1 ARG 283 HB2 0.10 0.12 0.18 -0.04 1.90 2.25 2jh3A1 ARG 283 HB3 0.09 -0.02 0.01 -0.04 1.80 1.84 2jh3A1 ARG 283 HG2 0.05 -0.06 0.04 -0.04 1.67 1.66 2jh3A1 ARG 283 HG3 0.14 0.12 0.07 -0.04 1.67 1.97 2jh3A1 ARG 283 HD2 0.10 -0.01 -0.00 -0.04 3.22 3.26 2jh3A1 ARG 283 HD3 0.09 -0.04 -0.01 -0.04 3.22 3.22 2jh3A1 HIS 284 H 0.17 0.47 -0.32 -0.55 8.41 8.18 2jh3A1 HIS 284 HA 0.06 -0.01 0.42 -0.75 4.63 4.34 2jh3A1 HIS 284 HB2 0.02 0.08 0.15 -0.04 3.26 3.47 2jh3A1 HIS 284 HB3 0.03 0.13 0.17 -0.04 3.20 3.49 2jh3A1 HIS 284 HD2 0.03 -0.03 0.01 -0.04 6.97 6.93 2jh3A1 HIS 284 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 2jh3A1 LEU 285 H 0.20 0.56 -0.05 -0.55 8.37 8.53 2jh3A1 LEU 285 HA 0.10 0.06 0.52 -0.75 4.35 4.27 2jh3A1 LEU 285 HB2 0.23 0.01 0.10 -0.04 1.64 1.94 2jh3A1 LEU 285 HB3 0.11 0.10 0.09 -0.04 1.64 1.89 2jh3A1 LEU 285 HG 0.05 0.07 -0.03 -0.04 1.64 1.69 2jh3A1 LEU 285 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2jh3A1 LEU 285 HD23 -0.00 -0.05 -0.40 -0.04 0.89 0.40 2jh3A1 ALA 286 H 0.03 0.61 -0.20 -0.55 8.40 8.29 2jh3A1 ALA 286 HA 0.03 -0.00 0.32 -0.75 4.34 3.93 2jh3A1 ALA 286 HB3 -0.28 -0.01 -0.03 -0.04 1.41 1.05 2jh3A1 GLU 287 H 0.08 0.52 -0.10 -0.55 8.60 8.55 2jh3A1 GLU 287 HA 0.26 0.01 0.43 -0.75 4.29 4.23 2jh3A1 GLU 287 HB2 -0.00 0.03 -0.00 -0.04 2.09 2.08 2jh3A1 GLU 287 HB3 0.08 -0.07 0.11 -0.04 1.99 2.07 2jh3A1 GLU 287 HG2 0.16 0.06 0.11 -0.04 2.34 2.63 2jh3A1 GLU 287 HG3 0.05 -0.00 0.02 -0.04 2.34 2.36 2jh3A1 ARG 288 H 0.00 0.30 -0.42 -0.55 8.46 7.79 2jh3A1 ARG 288 HA 0.01 0.07 0.90 -0.75 4.34 4.56 2jh3A1 ARG 288 HB2 -0.00 0.20 0.08 -0.04 1.90 2.14 2jh3A1 ARG 288 HB3 -0.00 -0.09 0.16 -0.04 1.80 1.82 2jh3A1 ARG 288 HG2 -0.07 -0.09 0.00 -0.04 1.67 1.46 2jh3A1 ARG 288 HG3 -0.17 0.03 -0.01 -0.04 1.67 1.49 2jh3A1 ARG 288 HD2 -0.05 -0.11 0.00 -0.04 3.22 3.02 2jh3A1 ARG 288 HD3 -0.39 -0.00 -0.05 -0.04 3.22 2.73 2jh3A1 GLY 289 H 0.08 0.20 -0.37 -0.55 8.43 7.80 2jh3A1 GLY 289 HA2 0.08 0.18 0.55 -0.51 4.01 4.31 2jh3A1 GLY 289 HA3 0.05 0.00 0.75 -0.51 4.01 4.30 2jh3A1 GLY 290 H 0.04 0.58 0.41 -0.55 8.43 8.92 2jh3A1 GLY 290 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 2jh3A1 GLY 290 HA3 0.01 0.04 0.41 -0.51 4.01 3.96 2jh3A1 ARG 291 H -0.02 0.26 0.17 -0.55 8.46 8.31 2jh3A1 ARG 291 HA -0.00 0.28 1.03 -0.75 4.34 4.90 2jh3A1 ARG 291 HB2 -0.03 -0.02 0.09 -0.04 1.90 1.90 2jh3A1 ARG 291 HB3 -0.02 0.05 -0.05 -0.04 1.80 1.73 2jh3A1 ARG 291 HG2 -0.01 -0.00 -0.06 -0.04 1.67 1.56 2jh3A1 ARG 291 HG3 -0.00 -0.04 -0.37 -0.04 1.67 1.21 2jh3A1 ARG 291 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2jh3A1 ARG 291 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2jh3A1 LEU 292 H -0.00 0.73 0.15 -0.55 8.37 8.70 2jh3A1 LEU 292 HA -0.14 0.14 0.87 -0.75 4.35 4.47 2jh3A1 LEU 292 HB2 0.04 -0.03 0.09 -0.04 1.64 1.70 2jh3A1 LEU 292 HB3 -0.14 -0.03 -0.01 -0.04 1.64 1.42 2jh3A1 LEU 292 HG -0.03 0.01 -0.31 -0.04 1.64 1.27 2jh3A1 LEU 292 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 2jh3A1 LEU 292 HD23 -0.21 0.06 -0.20 -0.04 0.89 0.51 2jh3A1 GLY 293 H -0.16 0.64 0.23 -0.55 8.43 8.60 2jh3A1 GLY 293 HA2 -0.12 0.11 0.30 -0.51 4.01 3.79 2jh3A1 GLY 293 HA3 -0.24 -0.05 0.42 -0.51 4.01 3.64 2jh3A1 GLU 294 H 0.19 0.17 0.24 -0.55 8.60 8.65 2jh3A1 GLU 294 HA -0.07 0.16 0.70 -0.75 4.29 4.33 2jh3A1 GLU 294 HB2 0.00 0.07 0.16 -0.04 2.09 2.28 2jh3A1 GLU 294 HB3 -0.58 -0.07 0.24 -0.04 1.99 1.53 2jh3A1 GLU 294 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 2jh3A1 GLU 294 HG3 0.05 0.00 -0.04 -0.04 2.34 2.31 2jh3A1 VAL 295 H 0.08 0.61 -0.22 -0.55 8.24 8.16 2jh3A1 VAL 295 HA 0.02 0.21 1.07 -0.75 4.13 4.67 2jh3A1 VAL 295 HB 0.25 0.06 0.08 -0.04 2.12 2.47 2jh3A1 VAL 295 HG13 0.19 -0.01 -0.19 -0.04 0.97 0.92 2jh3A1 VAL 295 HG23 0.25 -0.03 -0.20 -0.04 0.95 0.93 2jh3A1 LEU 296 H -0.02 0.67 0.28 -0.55 8.37 8.76 2jh3A1 LEU 296 HA 0.01 0.18 0.88 -0.75 4.35 4.67 2jh3A1 LEU 296 HB2 -0.02 -0.05 -0.05 -0.04 1.64 1.47 2jh3A1 LEU 296 HB3 -0.04 -0.04 0.00 -0.04 1.64 1.52 2jh3A1 LEU 296 HG 0.01 0.04 -0.27 -0.04 1.64 1.37 2jh3A1 LEU 296 HD13 0.01 0.04 -0.02 -0.04 0.93 0.92 2jh3A1 LEU 296 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2jh3A1 LEU 297 H 0.04 0.78 0.34 -0.55 8.37 8.98 2jh3A1 LEU 297 HA 0.09 0.26 0.94 -0.75 4.35 4.88 2jh3A1 LEU 297 HB2 0.06 -0.07 -0.12 -0.04 1.64 1.47 2jh3A1 LEU 297 HB3 0.04 0.01 0.09 -0.04 1.64 1.75 2jh3A1 LEU 297 HG 0.06 0.05 -0.14 -0.04 1.64 1.56 2jh3A1 LEU 297 HD13 0.07 0.01 -0.11 -0.04 0.93 0.86 2jh3A1 LEU 297 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 2jh3A1 THR 298 H 0.14 0.61 0.31 -0.55 8.28 8.79 2jh3A1 THR 298 HA 0.10 0.18 0.85 -0.75 4.39 4.77 2jh3A1 THR 298 HB 0.09 -0.11 0.05 -0.04 4.32 4.30 2jh3A1 THR 298 HG23 0.07 0.07 -0.01 -0.04 1.22 1.31 2jh3A1 PRO 299 HA -0.06 0.11 0.71 -0.51 4.44 4.69 2jh3A1 PRO 299 HB2 -0.01 -0.09 -0.00 -0.04 2.28 2.14 2jh3A1 PRO 299 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 2jh3A1 PRO 299 HG2 0.05 -0.01 0.07 -0.04 2.03 2.09 2jh3A1 PRO 299 HG3 0.11 0.22 0.06 -0.04 2.03 2.38 2jh3A1 PRO 299 HD2 0.08 0.03 0.21 -0.04 3.68 3.96 2jh3A1 PRO 299 HD3 0.14 0.24 0.10 -0.04 3.65 4.09 2jh3A1 TYR 300 H -0.13 0.78 -0.02 -0.55 8.29 8.37 2jh3A1 TYR 300 HA -0.04 0.09 0.64 -0.75 4.56 4.50 2jh3A1 TYR 300 HB2 -0.01 0.04 -0.29 -0.04 3.06 2.76 2jh3A1 TYR 300 HB3 -0.06 -0.08 -0.34 -0.04 2.98 2.46 2jh3A1 TYR 300 HD2 -0.01 -0.00 -0.08 -0.04 7.15 7.01 2jh3A1 TYR 300 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.73 2jh3A1 GLY 301 H -0.15 0.19 -0.04 -0.55 8.43 7.89 2jh3A1 GLY 301 HA2 -0.13 0.05 0.31 -0.51 4.01 3.72 2jh3A1 GLY 301 HA3 -0.20 -0.04 0.48 -0.51 4.01 3.74 2jh3A1 GLY 302 H -0.12 0.06 0.21 -0.55 8.43 8.03 2jh3A1 GLY 302 HA2 -0.15 0.17 0.81 -0.51 4.01 4.33 2jh3A1 GLY 302 HA3 -0.08 -0.06 0.43 -0.51 4.01 3.78 2jh3A1 LEU 303 H -0.12 0.57 -0.06 -0.55 8.37 8.22 2jh3A1 LEU 303 HA -0.08 0.10 0.93 -0.75 4.35 4.55 2jh3A1 LEU 303 HB2 0.23 0.05 -0.01 -0.04 1.64 1.87 2jh3A1 LEU 303 HB3 0.11 0.07 -0.00 -0.04 1.64 1.78 2jh3A1 LEU 303 HG 0.02 -0.11 -0.10 -0.04 1.64 1.41 2jh3A1 LEU 303 HD13 0.15 -0.00 -0.09 -0.04 0.93 0.94 2jh3A1 LEU 303 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 2jh3A1 PHE 304 H 0.18 0.57 0.32 -0.55 8.34 8.85 2jh3A1 PHE 304 HA 0.11 0.23 0.99 -0.75 4.62 5.20 2jh3A1 PHE 304 HB2 0.08 -0.08 -0.02 -0.04 3.15 3.08 2jh3A1 PHE 304 HB3 0.08 0.05 -0.10 -0.04 3.06 3.05 2jh3A1 PHE 304 HD2 0.07 0.04 -0.29 -0.04 7.28 7.06 2jh3A1 PHE 304 HE2 0.06 0.01 -0.26 -0.04 7.38 7.15 2jh3A1 PHE 304 HZ 0.06 -0.01 -0.11 -0.04 7.32 7.21 2jh3A1 GLU 305 H 0.18 0.79 0.30 -0.55 8.60 9.33 2jh3A1 GLU 305 HA -0.01 0.34 1.17 -0.75 4.29 5.04 2jh3A1 GLU 305 HB2 -0.25 -0.07 -0.04 -0.04 2.09 1.69 2jh3A1 GLU 305 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 2jh3A1 GLU 305 HG2 -0.08 0.14 -0.02 -0.04 2.34 2.34 2jh3A1 GLU 305 HG3 -0.25 -0.05 -0.06 -0.04 2.34 1.93 2jh3A1 LEU 306 H 0.10 0.65 0.38 -0.55 8.37 8.95 2jh3A1 LEU 306 HA 0.07 0.49 0.94 -0.75 4.35 5.10 2jh3A1 LEU 306 HB2 0.32 -0.11 0.11 -0.04 1.64 1.92 2jh3A1 LEU 306 HB3 0.32 0.02 0.03 -0.04 1.64 1.97 2jh3A1 LEU 306 HG 0.14 0.09 -0.05 -0.04 1.64 1.77 2jh3A1 LEU 306 HD13 0.15 -0.05 -0.35 -0.04 0.93 0.64 2jh3A1 LEU 306 HD23 0.15 -0.02 -0.14 -0.04 0.89 0.85 2jh3A1 ARG 307 H -0.11 0.52 0.31 -0.55 8.46 8.62 2jh3A1 ARG 307 HA -1.46 0.13 0.41 -0.75 4.34 2.66 2jh3A1 ARG 307 HB2 -0.51 0.03 0.21 -0.04 1.90 1.59 2jh3A1 ARG 307 HB3 -0.32 0.05 0.01 -0.04 1.80 1.50 2jh3A1 ARG 307 HG2 -0.15 -0.03 -0.18 -0.04 1.67 1.27 2jh3A1 ARG 307 HG3 -0.19 0.09 -0.45 -0.04 1.67 1.07 2jh3A1 ARG 307 HD2 -0.10 -0.11 -0.22 -0.04 3.22 2.75 2jh3A1 ARG 307 HD3 -0.17 0.10 -0.27 -0.04 3.22 2.85 2jh3A1 HIS 308 H -0.81 0.16 0.19 -0.55 8.41 7.40 2jh3A1 HIS 308 HA -0.05 0.31 0.70 -0.75 4.63 4.83 2jh3A1 HIS 308 HB2 -0.25 0.14 0.18 -0.04 3.26 3.30 2jh3A1 HIS 308 HB3 -0.20 -0.19 0.14 -0.04 3.20 2.90 2jh3A1 HIS 308 HD2 0.23 0.25 -0.38 -0.04 6.97 7.02 2jh3A1 HIS 308 HE1 0.03 0.00 0.02 -0.04 7.75 7.76 2jh3A1 THR 309 H -0.11 0.71 0.21 -0.55 8.28 8.54 2jh3A1 THR 309 HA -0.00 0.06 0.41 -0.75 4.39 4.10 2jh3A1 THR 309 HB 0.02 0.01 -0.02 -0.04 4.32 4.29 2jh3A1 THR 309 HG23 -0.02 0.01 -0.34 -0.04 1.22 0.82 2jh3A1 LEU 310 H 0.62 0.12 -0.20 -0.55 8.37 8.36 2jh3A1 LEU 310 HA 0.03 0.11 0.50 -0.75 4.35 4.24 2jh3A1 LEU 310 HB2 -0.28 -0.03 -0.01 -0.04 1.64 1.27 2jh3A1 LEU 310 HB3 -0.09 0.02 0.02 -0.04 1.64 1.55 2jh3A1 LEU 310 HG 0.21 -0.03 0.01 -0.04 1.64 1.79 2jh3A1 LEU 310 HD13 -0.10 0.01 -0.00 -0.04 0.93 0.80 2jh3A1 LEU 310 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2jh3A1 ASP 311 H -0.02 0.26 -0.40 -0.55 8.40 7.69 2jh3A1 ASP 311 HA -0.08 0.15 0.74 -0.75 4.63 4.68 2jh3A1 ASP 311 HB2 -0.20 0.08 0.11 -0.04 2.71 2.66 2jh3A1 ASP 311 HB3 -0.16 0.01 0.10 -0.04 2.70 2.61 2jh3A1 GLU 312 H -0.03 0.36 -0.31 -0.55 8.60 8.08 2jh3A1 GLU 312 HA -0.04 -0.02 0.51 -0.75 4.29 3.99 2jh3A1 GLU 312 HB2 -0.02 0.07 0.15 -0.04 2.09 2.25 2jh3A1 GLU 312 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 2jh3A1 GLU 312 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.18 2jh3A1 GLU 312 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 2jh3A1 GLY 313 H -0.03 0.11 0.10 -0.55 8.43 8.07 2jh3A1 GLY 313 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.72 2jh3A1 GLY 313 HA3 -0.02 0.07 0.27 -0.51 4.01 3.82 2jh3A1 ARG 314 H -0.05 0.46 -0.50 -0.55 8.46 7.82 2jh3A1 ARG 314 HA -0.03 -0.00 0.26 -0.75 4.34 3.82 2jh3A1 ARG 314 HB2 -0.06 0.07 0.00 -0.04 1.90 1.88 2jh3A1 ARG 314 HB3 -0.07 0.02 -0.03 -0.04 1.80 1.68 2jh3A1 ARG 314 HG2 -0.04 0.05 -0.17 -0.04 1.67 1.47 2jh3A1 ARG 314 HG3 -0.04 -0.07 0.02 -0.04 1.67 1.54 2jh3A1 ARG 314 HD2 -0.06 0.01 -0.00 -0.04 3.22 3.14 2jh3A1 ARG 314 HD3 -0.08 -0.04 -0.03 -0.04 3.22 3.03 2jh3A1 ALA 315 H -0.02 0.09 0.15 -0.55 8.40 8.07 2jh3A1 ALA 315 HA -0.01 0.03 0.32 -0.75 4.34 3.92 2jh3A1 ALA 315 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 2jh3A1 THR 316 H -0.01 0.12 0.17 -0.55 8.28 8.02 2jh3A1 THR 316 HA -0.03 0.15 0.34 -0.75 4.39 4.10 2jh3A1 THR 316 HB 0.01 -0.08 0.13 -0.04 4.32 4.34 2jh3A1 THR 316 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 2jh3A1 LEU 317 H -0.00 0.01 -0.20 -0.55 8.37 7.63 2jh3A1 LEU 317 HA 0.00 0.18 0.45 -0.75 4.35 4.23 2jh3A1 LEU 317 HB2 0.00 -0.02 -0.03 -0.04 1.64 1.56 2jh3A1 LEU 317 HB3 0.01 0.04 0.09 -0.04 1.64 1.74 2jh3A1 LEU 317 HG 0.01 -0.08 0.03 -0.04 1.64 1.55 2jh3A1 LEU 317 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 2jh3A1 LEU 317 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2jh3A1 ASP 318 H -0.01 0.37 -0.48 -0.55 8.40 7.73 2jh3A1 ASP 318 HA -0.00 0.05 0.53 -0.75 4.63 4.45 2jh3A1 ASP 318 HB2 -0.01 -0.15 0.03 -0.04 2.71 2.53 2jh3A1 ASP 318 HB3 -0.02 0.14 -0.03 -0.04 2.70 2.75 2jh3A1 LEU 319 H -0.01 0.30 -0.38 -0.55 8.37 7.73 2jh3A1 LEU 319 HA -0.00 0.24 0.83 -0.75 4.35 4.67 2jh3A1 LEU 319 HB2 -0.03 0.10 -0.08 -0.04 1.64 1.59 2jh3A1 LEU 319 HB3 -0.03 -0.06 -0.37 -0.04 1.64 1.13 2jh3A1 LEU 319 HG -0.06 0.04 -0.33 -0.04 1.64 1.25 2jh3A1 LEU 319 HD13 -0.12 0.02 -0.17 -0.04 0.93 0.62 2jh3A1 LEU 319 HD23 -0.11 0.00 -0.26 -0.04 0.89 0.48 2jh3A1 GLN 320 H 0.07 0.70 0.40 -0.55 8.47 9.10 2jh3A1 GLN 320 HA 0.05 0.06 0.70 -0.75 4.36 4.41 2jh3A1 GLN 320 HB2 0.06 0.02 0.11 -0.04 2.15 2.30 2jh3A1 GLN 320 HB3 0.12 0.02 0.17 -0.04 2.02 2.29 2jh3A1 GLN 320 HG2 0.07 -0.02 -0.29 -0.04 2.40 2.12 2jh3A1 GLN 320 HG3 0.05 -0.01 0.03 -0.04 2.39 2.43 2jh3A1 GLN 320 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 2jh3A1 GLN 320 HE22 0.03 0.01 -0.06 -0.04 7.69 7.63 2jh3A1 THR 321 H 0.04 0.16 0.21 -0.55 8.28 8.15 2jh3A1 THR 321 HA 0.07 0.30 0.93 -0.75 4.39 4.94 2jh3A1 THR 321 HB 0.03 -0.07 0.13 -0.04 4.32 4.37 2jh3A1 THR 321 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.01 2jh3A1 VAL 322 H 0.10 0.68 0.46 -0.55 8.24 8.93 2jh3A1 VAL 322 HA 0.03 0.19 0.88 -0.75 4.13 4.49 2jh3A1 VAL 322 HB 0.01 -0.27 0.04 -0.04 2.12 1.87 2jh3A1 VAL 322 HG13 0.02 0.05 -0.22 -0.04 0.97 0.77 2jh3A1 VAL 322 HG23 0.06 0.03 -0.17 -0.04 0.95 0.83 2jh3A1 VAL 323 H 0.02 0.04 0.19 -0.55 8.24 7.94 2jh3A1 VAL 323 HA 0.04 0.39 1.07 -0.75 4.13 4.87 2jh3A1 VAL 323 HB 0.04 0.05 0.19 -0.04 2.12 2.35 2jh3A1 VAL 323 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 2jh3A1 VAL 323 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 2jh3A1 THR 324 H 0.01 0.03 0.15 -0.55 8.28 7.92 2jh3A1 THR 324 HA 0.02 0.31 0.89 -0.75 4.39 4.86 2jh3A1 THR 324 HB 0.00 0.02 0.16 -0.04 4.32 4.46 2jh3A1 THR 324 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 2jh3A1 PRO 325 HA -0.02 0.12 0.56 -0.51 4.44 4.59 2jh3A1 PRO 325 HB2 -0.02 0.05 -0.05 -0.04 2.28 2.22 2jh3A1 PRO 325 HB3 -0.02 0.08 -0.29 -0.04 2.02 1.75 2jh3A1 PRO 325 HG2 -0.01 0.08 0.08 -0.04 2.03 2.14 2jh3A1 PRO 325 HG3 -0.00 0.15 0.10 -0.04 2.03 2.23 2jh3A1 PRO 325 HD2 0.00 0.12 0.25 -0.04 3.68 4.01 2jh3A1 PRO 325 HD3 0.01 0.20 0.13 -0.04 3.65 3.96 2jh3A1 GLU 326 H -0.01 0.13 -0.17 -0.55 8.60 8.00 2jh3A1 GLU 326 HA -0.03 0.15 0.33 -0.75 4.29 3.98 2jh3A1 GLU 326 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 2jh3A1 GLU 326 HB3 -0.01 0.06 -0.04 -0.04 1.99 1.96 2jh3A1 GLU 326 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 2jh3A1 GLU 326 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 2jh3A1 GLY 327 H -0.02 0.00 -0.20 -0.55 8.43 7.66 2jh3A1 GLY 327 HA2 -0.04 0.11 0.56 -0.51 4.01 4.14 2jh3A1 GLY 327 HA3 -0.02 -0.01 0.24 -0.51 4.01 3.70 2jh3A1 LEU 328 H -0.07 0.39 -0.20 -0.55 8.37 7.94 2jh3A1 LEU 328 HA -0.26 0.07 0.46 -0.75 4.35 3.86 2jh3A1 LEU 328 HB2 -0.08 -0.03 0.01 -0.04 1.64 1.50 2jh3A1 LEU 328 HB3 -0.11 0.10 0.10 -0.04 1.64 1.70 2jh3A1 LEU 328 HG -0.27 0.07 -0.32 -0.04 1.64 1.09 2jh3A1 LEU 328 HD13 -0.63 -0.01 -0.11 -0.04 0.93 0.14 2jh3A1 LEU 328 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 2jh3A1 ARG 329 H -0.12 0.50 -0.18 -0.55 8.46 8.10 2jh3A1 ARG 329 HA -0.21 0.12 0.34 -0.75 4.34 3.84 2jh3A1 ARG 329 HB2 -0.09 0.01 0.00 -0.04 1.90 1.78 2jh3A1 ARG 329 HB3 -0.07 -0.01 0.15 -0.04 1.80 1.83 2jh3A1 ARG 329 HG2 -0.13 0.06 -0.05 -0.04 1.67 1.51 2jh3A1 ARG 329 HG3 -0.05 -0.01 -0.02 -0.04 1.67 1.54 2jh3A1 ARG 329 HD2 -0.04 0.06 -0.19 -0.04 3.22 3.00 2jh3A1 ARG 329 HD3 -0.03 -0.05 -0.13 -0.04 3.22 2.96 2jh3A1 ASP 330 H -0.09 0.50 -0.16 -0.55 8.40 8.10 2jh3A1 ASP 330 HA -0.06 -0.02 0.27 -0.75 4.63 4.07 2jh3A1 ASP 330 HB2 -0.06 0.12 0.15 -0.04 2.71 2.88 2jh3A1 ASP 330 HB3 -0.03 -0.04 -0.02 -0.04 2.70 2.57 2jh3A1 LEU 331 H -0.18 0.47 -0.27 -0.55 8.37 7.84 2jh3A1 LEU 331 HA -0.11 0.03 0.44 -0.75 4.35 3.96 2jh3A1 LEU 331 HB2 -0.22 0.12 0.14 -0.04 1.64 1.63 2jh3A1 LEU 331 HB3 -0.40 0.02 -0.06 -0.04 1.64 1.16 2jh3A1 LEU 331 HG -0.00 0.02 0.01 -0.04 1.64 1.62 2jh3A1 LEU 331 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2jh3A1 LEU 331 HD23 0.06 -0.03 -0.11 -0.04 0.89 0.77 2jh3A1 THR 332 H -0.33 0.33 -0.42 -0.55 8.28 7.32 2jh3A1 THR 332 HA -0.28 0.19 0.79 -0.75 4.39 4.34 2jh3A1 THR 332 HB -0.35 -0.04 0.16 -0.04 4.32 4.04 2jh3A1 THR 332 HG23 -0.93 -0.02 -0.10 -0.04 1.22 0.13 2jh3A1 ALA 333 H -0.21 0.29 -0.28 -0.55 8.40 7.65 2jh3A1 ALA 333 HA -0.48 0.09 0.47 -0.75 4.34 3.66 2jh3A1 ALA 333 HB3 -0.30 -0.01 0.07 -0.04 1.41 1.12 2jh3A1 ARG 334 H -0.12 0.28 -0.24 -0.55 8.46 7.83 2jh3A1 ARG 334 HA -0.06 0.19 0.85 -0.75 4.34 4.56 2jh3A1 ARG 334 HB2 0.03 0.04 -0.08 -0.04 1.90 1.85 2jh3A1 ARG 334 HB3 0.07 -0.10 -0.26 -0.04 1.80 1.46 2jh3A1 ARG 334 HG2 0.32 -0.05 -0.43 -0.04 1.67 1.47 2jh3A1 ARG 334 HG3 0.18 -0.10 -0.49 -0.04 1.67 1.22 2jh3A1 ARG 334 HD2 0.11 0.01 -0.08 -0.04 3.22 3.22 2jh3A1 ARG 334 HD3 0.12 0.13 -0.07 -0.04 3.22 3.36 2jh3A1 ASP 335 H 0.02 0.55 0.18 -0.55 8.40 8.60 2jh3A1 ASP 335 HA 0.04 0.35 0.66 -0.75 4.63 4.92 2jh3A1 ASP 335 HB2 0.07 -0.01 0.22 -0.04 2.71 2.95 2jh3A1 ASP 335 HB3 0.05 0.11 0.09 -0.04 2.70 2.91 2jh3A1 GLU 336 H 0.05 0.24 0.17 -0.55 8.60 8.51 2jh3A1 GLU 336 HA 0.04 0.19 0.45 -0.75 4.29 4.22 2jh3A1 GLU 336 HB2 0.04 -0.00 0.14 -0.04 2.09 2.22 2jh3A1 GLU 336 HB3 0.03 0.02 0.15 -0.04 1.99 2.15 2jh3A1 GLU 336 HG2 0.04 0.08 0.13 -0.04 2.34 2.55 2jh3A1 GLU 336 HG3 0.06 0.04 0.14 -0.04 2.34 2.53 2jh3A1 ALA 337 H 0.05 -0.00 -0.34 -0.55 8.40 7.56 2jh3A1 ALA 337 HA 0.04 0.21 0.73 -0.75 4.34 4.56 2jh3A1 ALA 337 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 2jh3A1 GLY 338 H 0.05 0.57 -0.30 -0.55 8.43 8.20 2jh3A1 GLY 338 HA2 0.06 0.13 0.22 -0.51 4.01 3.90 2jh3A1 GLY 338 HA3 0.05 0.08 0.54 -0.51 4.01 4.17 2jh3A1 ARG 339 H 0.07 -0.05 -0.13 -0.55 8.46 7.80 2jh3A1 ARG 339 HA 0.12 0.12 0.68 -0.75 4.34 4.50 2jh3A1 ARG 339 HB2 0.08 -0.07 0.07 -0.04 1.90 1.94 2jh3A1 ARG 339 HB3 0.11 0.09 0.07 -0.04 1.80 2.02 2jh3A1 ARG 339 HG2 0.07 0.02 -0.05 -0.04 1.67 1.68 2jh3A1 ARG 339 HG3 0.06 0.01 -0.21 -0.04 1.67 1.49 2jh3A1 ARG 339 HD2 0.09 0.02 0.01 -0.04 3.22 3.29 2jh3A1 ARG 339 HD3 0.06 0.01 -0.02 -0.04 3.22 3.24 2jh3A1 TRP 340 H 0.28 0.10 0.19 -0.55 7.97 7.99 2jh3A1 TRP 340 HA -0.07 0.18 0.38 -0.75 4.62 4.36 2jh3A1 TRP 340 HB2 -0.07 0.02 -0.09 -0.04 3.23 3.04 2jh3A1 TRP 340 HB3 -0.13 0.11 -0.05 -0.04 3.23 3.12 2jh3A1 TRP 340 HD1 -0.18 0.07 -0.55 -0.04 7.22 6.53 2jh3A1 TRP 340 HE1 -0.17 0.01 -0.11 -0.04 10.20 9.89 2jh3A1 TRP 340 HE3 -0.07 0.06 -0.14 -0.04 7.59 7.40 2jh3A1 TRP 340 HZ2 -0.23 -0.07 -0.10 -0.04 7.44 7.00 2jh3A1 TRP 340 HZ3 -0.08 0.03 -0.08 -0.04 7.13 6.97 2jh3A1 TRP 340 HH2 -0.13 -0.00 -0.05 -0.04 7.19 6.97 2jh3A1 ARG 341 H -0.83 0.58 0.21 -0.55 8.46 7.86 2jh3A1 ARG 341 HA -0.32 0.11 0.86 -0.75 4.34 4.24 2jh3A1 ARG 341 HB2 -0.46 0.16 0.12 -0.04 1.90 1.68 2jh3A1 ARG 341 HB3 -0.27 -0.04 -0.04 -0.04 1.80 1.42 2jh3A1 ARG 341 HG2 -0.08 -0.07 -0.17 -0.04 1.67 1.31 2jh3A1 ARG 341 HG3 -0.16 -0.03 -0.25 -0.04 1.67 1.19 2jh3A1 ARG 341 HD2 -0.04 0.02 -0.46 -0.04 3.22 2.71 2jh3A1 ARG 341 HD3 -0.16 0.32 -0.35 -0.04 3.22 2.99 2jh3A1 PRO 342 HA -0.33 0.10 0.49 -0.51 4.44 4.20 2jh3A1 PRO 342 HB2 -0.19 -0.08 0.11 -0.04 2.28 2.08 2jh3A1 PRO 342 HB3 0.06 0.23 0.27 -0.04 2.02 2.54 2jh3A1 PRO 342 HG2 -0.56 -0.10 0.13 -0.04 2.03 1.46 2jh3A1 PRO 342 HG3 -0.31 0.05 0.22 -0.04 2.03 1.95 2jh3A1 PRO 342 HD2 -0.44 0.12 0.22 -0.04 3.68 3.54 2jh3A1 PRO 342 HD3 -0.15 0.29 -0.14 -0.04 3.65 3.61 2jh3A1 ILE 343 H -0.56 0.23 -0.15 -0.55 8.25 7.22 2jh3A1 ILE 343 HA -0.18 0.09 0.95 -0.75 4.18 4.29 2jh3A1 ILE 343 HB -1.13 0.07 0.12 -0.04 1.89 0.91 2jh3A1 ILE 343 HG12 -0.58 0.03 -0.08 -0.04 1.49 0.82 2jh3A1 ILE 343 HG13 -0.31 -0.04 -0.03 -0.04 1.21 0.79 2jh3A1 ILE 343 HG23 0.07 -0.03 -0.09 -0.04 0.93 0.85 2jh3A1 ILE 343 HD13 -0.13 0.00 -0.13 -0.04 0.88 0.58 2jh3A1 ARG 344 H -0.05 0.13 0.11 -0.55 8.46 8.10 2jh3A1 ARG 344 HA -0.09 0.20 0.22 -0.75 4.34 3.92 2jh3A1 ARG 344 HB2 -0.00 -0.16 0.09 -0.04 1.90 1.79 2jh3A1 ARG 344 HB3 -0.06 0.27 0.15 -0.04 1.80 2.12 2jh3A1 ARG 344 HG2 -0.24 0.10 0.04 -0.04 1.67 1.53 2jh3A1 ARG 344 HG3 -0.22 -0.04 -0.07 -0.04 1.67 1.30 2jh3A1 ARG 344 HD2 -0.12 -0.12 -0.08 -0.04 3.22 2.86 2jh3A1 ARG 344 HD3 -0.13 0.20 -0.10 -0.04 3.22 3.14 2jh3A1 THR 345 H 0.15 -0.07 -0.19 -0.55 8.28 7.62 2jh3A1 THR 345 HA 0.31 0.25 0.83 -0.75 4.39 5.03 2jh3A1 THR 345 HB 0.10 -0.10 0.14 -0.04 4.32 4.42 2jh3A1 THR 345 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 2jh3A1 TRP 346 H 0.37 0.32 -0.29 -0.55 7.97 7.82 2jh3A1 TRP 346 HA 0.01 0.10 0.68 -0.75 4.62 4.66 2jh3A1 TRP 346 HB2 -0.02 0.16 0.13 -0.04 3.23 3.46 2jh3A1 TRP 346 HB3 -0.00 0.04 -0.00 -0.04 3.23 3.22 2jh3A1 TRP 346 HD1 0.00 -0.18 -0.26 -0.04 7.22 6.74 2jh3A1 TRP 346 HE1 0.00 -0.11 -0.11 -0.04 10.20 9.94 2jh3A1 TRP 346 HE3 -0.01 0.05 -0.01 -0.04 7.59 7.58 2jh3A1 TRP 346 HZ2 -0.01 -0.13 -0.09 -0.04 7.44 7.17 2jh3A1 TRP 346 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 2jh3A1 TRP 346 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.13 2jh3A1 ARG 347 H -0.03 0.85 0.32 -0.55 8.46 9.05 2jh3A1 ARG 347 HA 0.10 0.02 0.56 -0.75 4.34 4.27 2jh3A1 ARG 347 HB2 -0.04 0.08 0.06 -0.04 1.90 1.96 2jh3A1 ARG 347 HB3 -0.03 0.01 0.23 -0.04 1.80 1.97 2jh3A1 ARG 347 HG2 0.06 -0.04 0.04 -0.04 1.67 1.69 2jh3A1 ARG 347 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 2jh3A1 ARG 347 HD2 -0.00 -0.02 0.06 -0.04 3.22 3.22 2jh3A1 ARG 347 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2jh3A1 THR 348 H 0.16 0.57 -0.18 -0.55 8.28 8.28 2jh3A1 THR 348 HA 0.12 0.17 0.76 -0.75 4.39 4.68 2jh3A1 THR 348 HB 0.13 -0.11 0.10 -0.04 4.32 4.40 2jh3A1 THR 348 HG23 0.21 -0.02 -0.29 -0.04 1.22 1.09 2jh3A1 LEU 349 H 0.17 0.04 0.07 -0.55 8.37 8.10 2jh3A1 LEU 349 HA 0.08 0.17 0.33 -0.75 4.35 4.17 2jh3A1 LEU 349 HB2 0.10 -0.02 0.17 -0.04 1.64 1.85 2jh3A1 LEU 349 HB3 0.23 -0.09 0.09 -0.04 1.64 1.82 2jh3A1 LEU 349 HG 0.39 0.17 -0.01 -0.04 1.64 2.15 2jh3A1 LEU 349 HD13 -0.14 0.03 0.07 -0.04 0.93 0.84 2jh3A1 LEU 349 HD23 0.11 -0.04 -0.08 -0.04 0.89 0.84 2jh3A1 PRO 350 HA 0.11 -0.05 0.73 -0.51 4.44 4.73 2jh3A1 PRO 350 HB2 0.13 0.11 0.11 -0.04 2.28 2.59 2jh3A1 PRO 350 HB3 0.08 -0.11 0.08 -0.04 2.02 2.02 2jh3A1 PRO 350 HG2 0.08 -0.02 0.13 -0.04 2.03 2.18 2jh3A1 PRO 350 HG3 -0.01 0.35 0.25 -0.04 2.03 2.58 2jh3A1 PRO 350 HD2 0.04 0.01 0.28 -0.04 3.68 3.97 2jh3A1 PRO 350 HD3 0.02 0.23 0.21 -0.04 3.65 4.07 2jh3A1 ARG 351 H 0.02 0.06 0.20 -0.55 8.46 8.19 2jh3A1 ARG 351 HA -0.09 0.05 0.77 -0.75 4.34 4.31 2jh3A1 ARG 351 HB2 -0.08 0.01 0.13 -0.04 1.90 1.93 2jh3A1 ARG 351 HB3 -0.13 0.00 0.14 -0.04 1.80 1.77 2jh3A1 ARG 351 HG2 -0.50 -0.08 -0.00 -0.04 1.67 1.05 2jh3A1 ARG 351 HG3 -0.47 0.05 -0.02 -0.04 1.67 1.19 2jh3A1 ARG 351 HD2 -0.13 0.03 -0.02 -0.04 3.22 3.06 2jh3A1 ARG 351 HD3 -0.21 -0.01 -0.04 -0.04 3.22 2.92 2jh3A1 GLY 352 H -0.17 0.09 0.17 -0.55 8.43 7.97 2jh3A1 GLY 352 HA2 -0.03 0.06 0.25 -0.51 4.01 3.78 2jh3A1 GLY 352 HA3 0.06 0.16 0.31 -0.51 4.01 4.03 2jh3A1 TRP 353 H -0.39 0.05 0.10 -0.55 7.97 7.18 2jh3A1 TRP 353 HA -0.00 0.24 0.92 -0.75 4.62 5.02 2jh3A1 TRP 353 HB2 -0.01 0.01 0.00 -0.04 3.23 3.20 2jh3A1 TRP 353 HB3 -0.00 0.04 -0.16 -0.04 3.23 3.06 2jh3A1 TRP 353 HD1 0.01 0.11 -0.42 -0.04 7.22 6.88 2jh3A1 TRP 353 HE1 0.09 0.45 0.02 -0.04 10.20 10.72 2jh3A1 TRP 353 HE3 -0.01 0.00 -0.43 -0.04 7.59 7.12 2jh3A1 TRP 353 HZ2 -0.02 0.04 -0.18 -0.04 7.44 7.24 2jh3A1 TRP 353 HZ3 -0.01 -0.07 -0.26 -0.04 7.13 6.75 2jh3A1 TRP 353 HH2 -0.02 -0.01 -0.25 -0.04 7.19 6.87 2jh3A1 ARG 354 H 0.23 0.73 0.34 -0.55 8.46 9.20 2jh3A1 ARG 354 HA -0.08 0.24 0.56 -0.75 4.34 4.31 2jh3A1 ARG 354 HB2 -0.09 0.05 0.11 -0.04 1.90 1.93 2jh3A1 ARG 354 HB3 -0.11 0.02 -0.03 -0.04 1.80 1.64 2jh3A1 ARG 354 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.55 2jh3A1 ARG 354 HG3 -0.04 -0.06 -0.19 -0.04 1.67 1.35 2jh3A1 ARG 354 HD2 -0.07 0.03 -0.07 -0.04 3.22 3.08 2jh3A1 ARG 354 HD3 -0.03 0.06 -0.08 -0.04 3.22 3.13 2jh3A1 ALA 355 H 0.27 0.61 0.32 -0.55 8.40 9.06 2jh3A1 ALA 355 HA 0.14 0.27 1.18 -0.75 4.34 5.18 2jh3A1 ALA 355 HB3 0.20 -0.03 -0.05 -0.04 1.41 1.49 2jh3A1 VAL 356 H 0.04 0.68 0.34 -0.55 8.24 8.75 2jh3A1 VAL 356 HA -0.00 0.37 1.13 -0.75 4.13 4.87 2jh3A1 VAL 356 HB -0.01 -0.02 0.16 -0.04 2.12 2.21 2jh3A1 VAL 356 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 2jh3A1 VAL 356 HG23 -0.29 -0.00 -0.15 -0.04 0.95 0.47 2jh3A1 LEU 357 H 0.14 0.68 0.26 -0.55 8.37 8.91 2jh3A1 LEU 357 HA 0.09 0.18 0.93 -0.75 4.35 4.79 2jh3A1 LEU 357 HB2 0.17 0.03 -0.07 -0.04 1.64 1.73 2jh3A1 LEU 357 HB3 0.11 -0.03 -0.16 -0.04 1.64 1.52 2jh3A1 LEU 357 HG 0.10 0.01 -0.40 -0.04 1.64 1.31 2jh3A1 LEU 357 HD13 0.06 0.02 -0.19 -0.04 0.93 0.78 2jh3A1 LEU 357 HD23 0.05 0.05 -0.46 -0.04 0.89 0.48 2jh3A1 SER 358 H 0.09 0.14 0.17 -0.55 8.46 8.31 2jh3A1 SER 358 HA 0.11 0.24 0.74 -0.75 4.49 4.83 2jh3A1 SER 358 HB2 0.07 0.09 0.18 -0.04 3.95 4.25 2jh3A1 SER 358 HB3 0.06 0.10 0.18 -0.04 3.93 4.23 2jh3A1 PRO 359 HA 0.30 0.10 0.56 -0.51 4.44 4.90 2jh3A1 PRO 359 HB2 0.13 -0.01 0.05 -0.04 2.28 2.41 2jh3A1 PRO 359 HB3 0.24 0.05 0.08 -0.04 2.02 2.35 2jh3A1 PRO 359 HG2 0.11 0.07 0.15 -0.04 2.03 2.32 2jh3A1 PRO 359 HG3 0.32 0.11 0.10 -0.04 2.03 2.52 2jh3A1 PRO 359 HD2 0.09 0.03 0.29 -0.04 3.68 4.04 2jh3A1 PRO 359 HD3 0.09 0.32 0.39 -0.04 3.65 4.41 2jh3A1 ALA 360 H 0.08 0.14 -0.19 -0.55 8.40 7.88 2jh3A1 ALA 360 HA 0.03 0.14 0.46 -0.75 4.34 4.21 2jh3A1 ALA 360 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2jh3A1 ASP 361 H 0.06 0.22 -0.39 -0.55 8.40 7.74 2jh3A1 ASP 361 HA -0.01 0.12 0.66 -0.75 4.63 4.65 2jh3A1 ASP 361 HB2 0.06 0.02 0.10 -0.04 2.71 2.84 2jh3A1 ASP 361 HB3 0.03 -0.06 0.05 -0.04 2.70 2.68 2jh3A1 LEU 362 H 0.04 0.37 -0.34 -0.55 8.37 7.89 2jh3A1 LEU 362 HA 0.03 0.02 0.28 -0.75 4.35 3.93 2jh3A1 LEU 362 HB2 -0.02 0.08 0.03 -0.04 1.64 1.69 2jh3A1 LEU 362 HB3 -0.04 0.06 0.05 -0.04 1.64 1.67 2jh3A1 LEU 362 HG 0.01 -0.06 -0.25 -0.04 1.64 1.31 2jh3A1 LEU 362 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.70 2jh3A1 LEU 362 HD23 -0.66 0.02 -0.12 -0.04 0.89 0.09 2jh3A1 ARG 363 H -0.14 0.24 -0.21 -0.55 8.46 7.80 2jh3A1 ARG 363 HA -0.55 0.06 0.34 -0.75 4.34 3.44 2jh3A1 ARG 363 HB2 -0.58 0.06 0.05 -0.04 1.90 1.39 2jh3A1 ARG 363 HB3 -0.40 0.02 0.06 -0.04 1.80 1.44 2jh3A1 ARG 363 HG2 -0.79 0.00 -0.29 -0.04 1.67 0.54 2jh3A1 ARG 363 HG3 -2.82 -0.05 -0.04 -0.04 1.67 -1.28 2jh3A1 ARG 363 HD2 -2.02 0.00 -0.05 -0.04 3.22 1.10 2jh3A1 ARG 363 HD3 -0.72 0.03 -0.02 -0.04 3.22 2.47 2jh3A1 LEU 364 H -0.17 0.17 -0.14 -0.55 8.37 7.68 2jh3A1 LEU 364 HA -0.12 0.05 0.51 -0.75 4.35 4.04 2jh3A1 LEU 364 HB2 -0.09 0.05 0.12 -0.04 1.64 1.68 2jh3A1 LEU 364 HB3 -0.05 0.03 0.09 -0.04 1.64 1.66 2jh3A1 LEU 364 HG -0.03 -0.05 -0.13 -0.04 1.64 1.38 2jh3A1 LEU 364 HD13 -0.04 0.00 0.06 -0.04 0.93 0.91 2jh3A1 LEU 364 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 2jh3A1 GLY 365 H -0.03 0.60 -0.18 -0.55 8.43 8.28 2jh3A1 GLY 365 HA2 -0.01 -0.07 0.47 -0.51 4.01 3.89 2jh3A1 GLY 365 HA3 0.02 0.11 0.28 -0.51 4.01 3.91 2jh3A1 LEU 366 H 0.07 0.62 -0.14 -0.55 8.37 8.37 2jh3A1 LEU 366 HA 0.13 0.04 0.35 -0.75 4.35 4.11 2jh3A1 LEU 366 HB2 0.33 0.19 0.14 -0.04 1.64 2.25 2jh3A1 LEU 366 HB3 0.47 -0.08 -0.08 -0.04 1.64 1.90 2jh3A1 LEU 366 HG 0.20 -0.05 -0.07 -0.04 1.64 1.68 2jh3A1 LEU 366 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.92 2jh3A1 LEU 366 HD23 0.18 0.01 -0.11 -0.04 0.89 0.93 2jh3A1 GLU 367 H 0.07 0.73 -0.06 -0.55 8.60 8.80 2jh3A1 GLU 367 HA 0.24 -0.04 0.46 -0.75 4.29 4.19 2jh3A1 GLU 367 HB2 0.02 0.07 0.09 -0.04 2.09 2.22 2jh3A1 GLU 367 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 2jh3A1 GLU 367 HG2 0.07 0.04 -0.00 -0.04 2.34 2.40 2jh3A1 GLU 367 HG3 0.11 -0.03 0.01 -0.04 2.34 2.39 2jh3A1 LEU 368 H 0.01 0.61 -0.13 -0.55 8.37 8.31 2jh3A1 LEU 368 HA 0.02 0.07 0.70 -0.75 4.35 4.39 2jh3A1 LEU 368 HB2 -0.04 0.10 0.03 -0.04 1.64 1.69 2jh3A1 LEU 368 HB3 -0.04 -0.04 -0.01 -0.04 1.64 1.51 2jh3A1 LEU 368 HG -0.01 0.12 0.02 -0.04 1.64 1.73 2jh3A1 LEU 368 HD13 -0.02 -0.04 -0.16 -0.04 0.93 0.67 2jh3A1 LEU 368 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 2jh3A1 LEU 369 H -0.02 0.29 -0.29 -0.55 8.37 7.81 2jh3A1 LEU 369 HA -0.22 0.08 0.48 -0.75 4.35 3.93 2jh3A1 LEU 369 HB2 -0.14 0.02 0.01 -0.04 1.64 1.49 2jh3A1 LEU 369 HB3 -0.04 -0.02 0.12 -0.04 1.64 1.66 2jh3A1 LEU 369 HG -0.74 0.01 -0.35 -0.04 1.64 0.52 2jh3A1 LEU 369 HD13 -0.42 0.00 -0.06 -0.04 0.93 0.41 2jh3A1 LEU 369 HD23 -0.01 -0.03 -0.12 -0.04 0.89 0.68 2jh3A1 TYR 370 H 0.11 0.51 -0.16 -0.55 8.29 8.20 2jh3A1 TYR 370 HA -0.00 0.19 0.74 -0.75 4.56 4.74 2jh3A1 TYR 370 HB2 0.03 0.02 0.07 -0.04 3.06 3.15 2jh3A1 TYR 370 HB3 0.02 -0.15 0.05 -0.04 2.98 2.85 2jh3A1 TYR 370 HD2 0.01 -0.05 -0.15 -0.04 7.15 6.92 2jh3A1 TYR 370 HE2 0.01 0.12 0.06 -0.04 6.85 7.00 2jh3A1 PRO 371 HA 0.14 0.08 0.47 -0.51 4.44 4.62 2jh3A1 PRO 371 HB2 0.08 -0.16 0.10 -0.04 2.28 2.27 2jh3A1 PRO 371 HB3 0.09 0.00 0.13 -0.04 2.02 2.20 2jh3A1 PRO 371 HG2 0.04 -0.08 -0.15 -0.04 2.03 1.80 2jh3A1 PRO 371 HG3 0.05 0.24 0.02 -0.04 2.03 2.31 2jh3A1 PRO 371 HD2 0.06 -0.02 -0.03 -0.04 3.68 3.65 2jh3A1 PRO 371 HD3 0.02 0.31 -0.64 -0.04 3.65 3.30 2jh3A1 ALA 372 H 0.17 0.19 0.21 -0.55 8.40 8.42 2jh3A1 ALA 372 HA 0.14 0.01 0.32 -0.75 4.34 4.06 2jh3A1 ALA 372 HB3 0.10 0.05 -0.04 -0.04 1.41 1.47 2jh3A1 VAL 373 H 0.09 0.52 -0.47 -0.55 8.24 7.84 2jh3A1 VAL 373 HA 0.00 0.05 0.33 -0.75 4.13 3.76 2jh3A1 VAL 373 HB 0.01 0.18 0.05 -0.04 2.12 2.32 2jh3A1 VAL 373 HG13 -0.21 -0.01 -0.13 -0.04 0.97 0.59 2jh3A1 VAL 373 HG23 -0.03 0.05 -0.11 -0.04 0.95 0.81 2jh3A1 ILE 374 H -0.02 0.17 -0.10 -0.55 8.25 7.75 2jh3A1 ILE 374 HA -0.15 0.10 0.48 -0.75 4.18 3.85 2jh3A1 ILE 374 HB -0.52 -0.04 0.04 -0.04 1.89 1.34 2jh3A1 ILE 374 HG12 -0.15 0.03 -0.04 -0.04 1.49 1.29 2jh3A1 ILE 374 HG13 -0.87 0.03 -0.06 -0.04 1.21 0.27 2jh3A1 ILE 374 HG23 -1.30 0.02 -0.23 -0.04 0.93 -0.63 2jh3A1 ILE 374 HD13 -0.23 0.01 -0.08 -0.04 0.88 0.54 2jh3A1 GLU 375 H -0.02 0.08 -0.25 -0.55 8.60 7.87 2jh3A1 GLU 375 HA -0.04 0.06 0.29 -0.75 4.29 3.85 2jh3A1 GLU 375 HB2 0.10 0.01 0.03 -0.04 2.09 2.19 2jh3A1 GLU 375 HB3 0.10 0.07 -0.04 -0.04 1.99 2.08 2jh3A1 GLU 375 HG2 0.25 0.34 0.04 -0.04 2.34 2.93 2jh3A1 GLU 375 HG3 0.01 -0.04 0.00 -0.04 2.34 2.28 2jh3A1 GLU 376 H 0.06 0.50 -0.09 -0.55 8.60 8.53 2jh3A1 GLU 376 HA 0.09 0.05 0.59 -0.75 4.29 4.27 2jh3A1 GLU 376 HB2 0.05 0.10 0.15 -0.04 2.09 2.35 2jh3A1 GLU 376 HB3 0.06 -0.04 -0.04 -0.04 1.99 1.92 2jh3A1 GLU 376 HG2 0.09 -0.02 0.03 -0.04 2.34 2.39 2jh3A1 GLU 376 HG3 0.08 0.03 0.09 -0.04 2.34 2.50 2jh3A1 SER 377 H 0.06 0.56 -0.07 -0.55 8.46 8.46 2jh3A1 SER 377 HA 0.09 0.02 0.53 -0.75 4.49 4.38 2jh3A1 SER 377 HB2 0.03 0.15 0.23 -0.04 3.95 4.32 2jh3A1 SER 377 HB3 0.00 -0.17 0.12 -0.04 3.93 3.84 2jh3A1 TYR 378 H 0.29 0.53 -0.16 -0.55 8.29 8.40 2jh3A1 TYR 378 HA -0.14 0.01 0.37 -0.75 4.56 4.04 2jh3A1 TYR 378 HB2 -0.21 0.06 0.14 -0.04 3.06 3.01 2jh3A1 TYR 378 HB3 -0.08 0.08 0.14 -0.04 2.98 3.08 2jh3A1 TYR 378 HD2 -0.39 0.02 -0.09 -0.04 7.15 6.65 2jh3A1 TYR 378 HE2 -0.09 0.01 -0.07 -0.04 6.85 6.66 2jh3A1 ALA 379 H 0.17 0.52 -0.17 -0.55 8.40 8.37 2jh3A1 ALA 379 HA 0.04 0.04 0.35 -0.75 4.34 4.01 2jh3A1 ALA 379 HB3 0.10 0.04 0.02 -0.04 1.41 1.52 2jh3A1 HIS 380 H 0.15 0.54 -0.26 -0.55 8.41 8.29 2jh3A1 HIS 380 HA 0.01 -0.09 0.48 -0.75 4.63 4.27 2jh3A1 HIS 380 HB2 0.03 0.03 0.11 -0.04 3.26 3.39 2jh3A1 HIS 380 HB3 0.01 0.07 0.14 -0.04 3.20 3.37 2jh3A1 HIS 380 HD2 -0.01 -0.05 -0.17 -0.04 6.97 6.70 2jh3A1 HIS 380 HE1 0.02 -0.02 0.02 -0.04 7.75 7.73 2jh3A1 GLU 381 H -0.04 0.52 -0.09 -0.55 8.60 8.43 2jh3A1 GLU 381 HA -0.19 0.04 0.41 -0.75 4.29 3.80 2jh3A1 GLU 381 HB2 -0.33 0.15 0.15 -0.04 2.09 2.01 2jh3A1 GLU 381 HB3 -0.28 -0.00 0.01 -0.04 1.99 1.67 2jh3A1 GLU 381 HG2 0.03 0.09 0.08 -0.04 2.34 2.50 2jh3A1 GLU 381 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 2jh3A1 HIS 382 H -0.25 0.38 -0.32 -0.55 8.41 7.68 2jh3A1 HIS 382 HA -0.18 0.11 0.74 -0.75 4.63 4.55 2jh3A1 HIS 382 HB2 -0.31 0.08 0.08 -0.04 3.26 3.07 2jh3A1 HIS 382 HB3 -0.15 -0.04 0.11 -0.04 3.20 3.08 2jh3A1 HIS 382 HD2 -0.66 -0.04 -0.07 -0.04 6.97 6.15 2jh3A1 HIS 382 HE1 -0.12 -0.02 -0.02 -0.04 7.75 7.55 2jh3A1 ARG 383 H -0.11 0.44 -0.56 -0.55 8.46 7.69 2jh3A1 ARG 383 HA -0.08 0.04 0.35 -0.75 4.34 3.89 2jh3A1 ARG 383 HB2 -0.02 0.09 -0.25 -0.04 1.90 1.68 2jh3A1 ARG 383 HB3 -0.01 -0.08 0.15 -0.04 1.80 1.82 2jh3A1 ARG 383 HG2 -0.07 -0.05 0.02 -0.04 1.67 1.53 2jh3A1 ARG 383 HG3 -0.10 0.14 -0.08 -0.04 1.67 1.59 2jh3A1 ARG 383 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 2jh3A1 ARG 383 HD3 -0.02 0.02 -0.10 -0.04 3.22 3.07 2jh3A1 ARG 384 H -0.01 0.56 -0.12 -0.55 8.46 8.33 2jh3A1 ARG 384 HA -0.11 0.17 0.73 -0.75 4.34 4.38 2jh3A1 ARG 384 HB2 -0.09 -0.09 0.14 -0.04 1.90 1.81 2jh3A1 ARG 384 HB3 -0.03 0.15 -0.24 -0.04 1.80 1.63 2jh3A1 ARG 384 HG2 0.00 0.12 -0.10 -0.04 1.67 1.65 2jh3A1 ARG 384 HG3 -0.02 -0.12 -0.00 -0.04 1.67 1.49 2jh3A1 ARG 384 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2jh3A1 ARG 384 HD3 -0.03 0.20 -0.06 -0.04 3.22 3.28 2jh3A1 LEU 385 H 0.07 0.14 -0.12 -0.55 8.37 7.92 2jh3A1 LEU 385 HA -0.01 0.09 0.61 -0.75 4.35 4.29 2jh3A1 LEU 385 HB2 0.15 -0.03 -0.14 -0.04 1.64 1.57 2jh3A1 LEU 385 HB3 0.24 -0.01 0.03 -0.04 1.64 1.85 2jh3A1 LEU 385 HG 0.18 0.07 -0.45 -0.04 1.64 1.39 2jh3A1 LEU 385 HD13 0.10 -0.01 0.01 -0.04 0.93 0.99 2jh3A1 LEU 385 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.75 2jh3A1 HIS 386 H -0.03 0.13 0.14 -0.55 8.41 8.10 2jh3A1 HIS 386 HA -0.02 0.13 0.70 -0.75 4.63 4.68 2jh3A1 HIS 386 HB2 -0.02 -0.04 0.11 -0.04 3.26 3.28 2jh3A1 HIS 386 HB3 -0.14 0.06 0.05 -0.04 3.20 3.13 2jh3A1 HIS 386 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.90 2jh3A1 HIS 386 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 2jh3A1 TRP 387 H -0.50 0.17 0.20 -0.55 7.97 7.30 2jh3A1 TRP 387 HA 0.13 0.21 0.93 -0.75 4.62 5.14 2jh3A1 TRP 387 HB2 0.23 -0.02 -0.00 -0.04 3.23 3.40 2jh3A1 TRP 387 HB3 0.15 -0.04 -0.04 -0.04 3.23 3.25 2jh3A1 TRP 387 HD1 0.13 0.14 -0.02 -0.04 7.22 7.42 2jh3A1 TRP 387 HE1 0.12 0.02 -0.01 -0.04 10.20 10.29 2jh3A1 TRP 387 HE3 0.23 -0.00 -0.55 -0.04 7.59 7.23 2jh3A1 TRP 387 HZ2 0.09 0.01 -0.02 -0.04 7.44 7.48 2jh3A1 TRP 387 HZ3 0.17 -0.11 -0.03 -0.04 7.13 7.12 2jh3A1 TRP 387 HH2 0.10 -0.02 -0.01 -0.04 7.19 7.22 2jh3A1 THR 388 H 0.35 0.60 0.32 -0.55 8.28 9.01 2jh3A1 THR 388 HA -0.01 0.19 0.86 -0.75 4.39 4.68 2jh3A1 THR 388 HB 0.04 -0.10 0.17 -0.04 4.32 4.40 2jh3A1 THR 388 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.09 2jh3A1 PRO 389 HA 0.66 0.17 0.54 -0.51 4.44 5.30 2jh3A1 PRO 389 HB2 0.27 -0.15 0.01 -0.04 2.28 2.37 2jh3A1 PRO 389 HB3 0.47 0.13 0.14 -0.04 2.02 2.73 2jh3A1 PRO 389 HG2 0.08 -0.13 0.10 -0.04 2.03 2.04 2jh3A1 PRO 389 HG3 0.09 0.12 0.10 -0.04 2.03 2.30 2jh3A1 PRO 389 HD2 -0.02 0.12 0.26 -0.04 3.68 3.99 2jh3A1 PRO 389 HD3 -0.13 0.25 0.16 -0.04 3.65 3.88 2jh3A1 TRP 390 H 0.61 0.27 0.19 -0.55 7.97 8.49 2jh3A1 TRP 390 HA -0.15 0.02 0.38 -0.75 4.62 4.12 2jh3A1 TRP 390 HB2 0.24 0.01 0.10 -0.04 3.23 3.54 2jh3A1 TRP 390 HB3 0.23 0.03 0.15 -0.04 3.23 3.59 2jh3A1 TRP 390 HD1 0.09 -0.01 -0.18 -0.04 7.22 7.07 2jh3A1 TRP 390 HE1 0.05 0.19 -0.12 -0.04 10.20 10.28 2jh3A1 TRP 390 HE3 -0.42 -0.06 -0.00 -0.04 7.59 7.07 2jh3A1 TRP 390 HZ2 0.03 0.20 -0.03 -0.04 7.44 7.60 2jh3A1 TRP 390 HZ3 -0.10 -0.07 -0.12 -0.04 7.13 6.80 2jh3A1 TRP 390 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 2jh3A1 MET 391 H 0.27 0.11 -0.17 -0.55 8.47 8.13 2jh3A1 MET 391 HA -0.21 0.09 0.23 -0.75 4.52 3.87 2jh3A1 MET 391 HB2 0.21 -0.04 0.09 -0.04 2.15 2.38 2jh3A1 MET 391 HB3 0.07 0.06 -0.06 -0.04 2.03 2.05 2jh3A1 MET 391 HG2 0.24 0.02 0.01 -0.04 2.63 2.86 2jh3A1 MET 391 HG3 0.11 0.03 0.00 -0.04 2.56 2.66 2jh3A1 MET 391 HE3 0.22 0.03 0.01 -0.04 2.10 2.32 2jh3A1 SER 392 H -0.02 0.10 -0.29 -0.55 8.46 7.70 2jh3A1 SER 392 HA -0.09 0.10 0.64 -0.75 4.49 4.38 2jh3A1 SER 392 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.93 2jh3A1 SER 392 HB3 -0.03 0.15 0.08 -0.04 3.93 4.09 2jh3A1 THR 393 H -0.24 0.33 -0.11 -0.55 8.28 7.71 2jh3A1 THR 393 HA -0.20 0.06 0.52 -0.75 4.39 4.01 2jh3A1 THR 393 HB -0.70 0.06 0.08 -0.04 4.32 3.72 2jh3A1 THR 393 HG23 -0.28 -0.01 -0.13 -0.04 1.22 0.76 2jh3A1 ALA 394 H -0.80 0.57 -0.10 -0.55 8.40 7.53 2jh3A1 ALA 394 HA -0.44 -0.04 0.29 -0.75 4.34 3.39 2jh3A1 ALA 394 HB3 -0.66 -0.01 -0.07 -0.04 1.41 0.64 2jh3A1 ARG 395 H -0.21 0.50 -0.21 -0.55 8.46 7.99 2jh3A1 ARG 395 HA -0.06 0.02 0.40 -0.75 4.34 3.95 2jh3A1 ARG 395 HB2 -0.09 0.11 0.17 -0.04 1.90 2.06 2jh3A1 ARG 395 HB3 -0.05 -0.04 -0.03 -0.04 1.80 1.63 2jh3A1 ARG 395 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.62 2jh3A1 ARG 395 HG3 -0.05 0.04 0.07 -0.04 1.67 1.70 2jh3A1 ARG 395 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.06 2jh3A1 ARG 395 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2jh3A1 ARG 396 H -0.12 0.39 -0.29 -0.55 8.46 7.88 2jh3A1 ARG 396 HA -0.05 0.04 0.53 -0.75 4.34 4.10 2jh3A1 ARG 396 HB2 -0.08 0.08 0.04 -0.04 1.90 1.90 2jh3A1 ARG 396 HB3 -0.06 -0.12 -0.02 -0.04 1.80 1.56 2jh3A1 ARG 396 HG2 -0.07 -0.04 0.02 -0.04 1.67 1.53 2jh3A1 ARG 396 HG3 -0.10 0.21 0.08 -0.04 1.67 1.83 2jh3A1 ARG 396 HD2 -0.08 0.02 -0.09 -0.04 3.22 3.02 2jh3A1 ARG 396 HD3 -0.07 -0.01 -0.03 -0.04 3.22 3.07 2jh3A1 GLN 397 H -0.07 0.36 -0.42 -0.55 8.47 7.79 2jh3A1 GLN 397 HA 0.04 -0.04 0.23 -0.75 4.36 3.84 2jh3A1 GLN 397 HB2 -0.01 0.11 -0.11 -0.04 2.15 2.10 2jh3A1 GLN 397 HB3 0.05 -0.18 -0.09 -0.04 2.02 1.75 2jh3A1 GLN 397 HG2 -0.12 0.28 0.07 -0.04 2.40 2.59 2jh3A1 GLN 397 HG3 -0.06 -0.11 -0.06 -0.04 2.39 2.12 2jh3A1 GLN 397 HE21 -0.01 -0.08 -0.08 -0.04 6.97 6.76 2jh3A1 GLN 397 HE22 -0.12 0.42 -0.00 -0.04 7.69 7.95 2jh3A1 THR 398 H 0.11 0.13 0.16 -0.55 8.28 8.12 2jh3A1 THR 398 HA 0.06 0.22 0.69 -0.75 4.39 4.60 2jh3A1 THR 398 HB 0.11 -0.09 0.10 -0.04 4.32 4.40 2jh3A1 THR 398 HG23 0.11 0.07 -0.12 -0.04 1.22 1.24 2jh3A1 GLY 399 H 0.04 0.21 0.15 -0.55 8.43 8.28 2jh3A1 GLY 399 HA2 0.04 0.09 0.35 -0.51 4.01 3.97 2jh3A1 GLY 399 HA3 0.08 0.05 0.45 -0.51 4.01 4.08 2jh3A1 THR 400 H 0.05 0.14 0.19 -0.55 8.28 8.11 2jh3A1 THR 400 HA 0.04 0.13 0.41 -0.75 4.39 4.21 2jh3A1 THR 400 HB 0.04 0.08 0.05 -0.04 4.32 4.44 2jh3A1 THR 400 HG23 0.04 0.01 0.09 -0.04 1.22 1.31 2jh3A1 LEU 401 H 0.07 0.12 -0.19 -0.55 8.37 7.83 2jh3A1 LEU 401 HA 0.06 0.08 0.42 -0.75 4.35 4.16 2jh3A1 LEU 401 HB2 0.07 -0.05 0.08 -0.04 1.64 1.70 2jh3A1 LEU 401 HB3 0.08 0.08 -0.09 -0.04 1.64 1.66 2jh3A1 LEU 401 HG 0.05 0.03 -0.02 -0.04 1.64 1.65 2jh3A1 LEU 401 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 2jh3A1 LEU 401 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 2jh3A1 ALA 402 H 0.05 0.35 -0.70 -0.55 8.40 7.55 2jh3A1 ALA 402 HA 0.03 0.16 0.23 -0.75 4.34 4.00 2jh3A1 ALA 402 HB3 0.04 0.01 -0.13 -0.04 1.41 1.29 2jh3A1 ARG 403 H 0.05 0.27 -0.48 -0.55 8.46 7.74 2jh3A1 ARG 403 HA 0.06 0.05 0.46 -0.75 4.34 4.15 2jh3A1 ARG 403 HB2 0.05 0.19 0.12 -0.04 1.90 2.22 2jh3A1 ARG 403 HB3 0.07 -0.01 -0.04 -0.04 1.80 1.78 2jh3A1 ARG 403 HG2 0.05 0.03 -0.02 -0.04 1.67 1.69 2jh3A1 ARG 403 HG3 0.06 -0.05 0.02 -0.04 1.67 1.66 2jh3A1 ARG 403 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.19 2jh3A1 ARG 403 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 2jh3A1 VAL 404 H 0.09 0.58 -0.36 -0.55 8.24 8.00 2jh3A1 VAL 404 HA 0.21 -0.00 0.35 -0.75 4.13 3.94 2jh3A1 VAL 404 HB 0.41 -0.09 0.03 -0.04 2.12 2.43 2jh3A1 VAL 404 HG13 0.17 -0.03 0.06 -0.04 0.97 1.13 2jh3A1 VAL 404 HG23 -0.04 0.09 -0.01 -0.04 0.95 0.95 2jh3A1 GLN 405 H 0.08 0.57 -0.42 -0.55 8.47 8.16 2jh3A1 GLN 405 HA 0.13 -0.01 0.37 -0.75 4.36 4.10 2jh3A1 GLN 405 HB2 0.05 0.18 0.06 -0.04 2.15 2.41 2jh3A1 GLN 405 HB3 0.05 -0.06 0.03 -0.04 2.02 2.00 2jh3A1 GLN 405 HG2 -0.00 -0.10 -0.13 -0.04 2.40 2.12 2jh3A1 GLN 405 HG3 -0.01 -0.02 -0.12 -0.04 2.39 2.21 2jh3A1 GLN 405 HE21 0.00 0.07 0.07 -0.04 6.97 7.07 2jh3A1 GLN 405 HE22 -0.03 0.31 0.13 -0.04 7.69 8.07 2jh3A1 ARG 406 H 0.12 0.41 -0.52 -0.55 8.46 7.93 2jh3A1 ARG 406 HA 0.08 0.12 0.61 -0.75 4.34 4.41 2jh3A1 ARG 406 HB2 0.08 0.06 -0.03 -0.04 1.90 1.96 2jh3A1 ARG 406 HB3 0.06 -0.06 0.05 -0.04 1.80 1.80 2jh3A1 ARG 406 HG2 0.07 -0.01 -0.04 -0.04 1.67 1.64 2jh3A1 ARG 406 HG3 0.06 -0.02 0.01 -0.04 1.67 1.67 2jh3A1 ARG 406 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.14 2jh3A1 ARG 406 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.18 2jh3A1 ALA 407 H 0.18 0.34 -0.15 -0.55 8.40 8.22 2jh3A1 ALA 407 HA 0.06 -0.04 0.49 -0.75 4.34 4.10 2jh3A1 ALA 407 HB3 0.09 -0.00 0.05 -0.04 1.41 1.51 2jh3A1 THR 408 H 0.02 0.04 0.21 -0.55 8.28 8.01 2jh3A1 THR 408 HA 0.04 0.28 0.59 -0.75 4.39 4.54 2jh3A1 THR 408 HB 0.01 -0.03 0.15 -0.04 4.32 4.40 2jh3A1 THR 408 HG23 0.02 0.06 0.09 -0.04 1.22 1.36 2jh3A1 PRO 409 HA -0.10 0.08 0.57 -0.51 4.44 4.48 2jh3A1 PRO 409 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 2jh3A1 PRO 409 HB3 -0.00 0.07 0.10 -0.04 2.02 2.14 2jh3A1 PRO 409 HG2 0.03 0.08 0.10 -0.04 2.03 2.21 2jh3A1 PRO 409 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 2jh3A1 PRO 409 HD2 0.02 0.09 0.24 -0.04 3.68 3.98 2jh3A1 PRO 409 HD3 0.05 0.24 0.20 -0.04 3.65 4.10 2jh3A1 ASP 410 H -0.02 0.16 -0.18 -0.55 8.40 7.81 2jh3A1 ASP 410 HA -0.04 0.12 0.42 -0.75 4.63 4.36 2jh3A1 ASP 410 HB2 -0.02 0.02 0.08 -0.04 2.71 2.75 2jh3A1 ASP 410 HB3 -0.02 0.03 -0.07 -0.04 2.70 2.60 2jh3A1 GLN 411 H -0.04 0.10 -0.27 -0.55 8.47 7.70 2jh3A1 GLN 411 HA -0.04 0.11 0.57 -0.75 4.36 4.25 2jh3A1 GLN 411 HB2 -0.04 0.04 0.19 -0.04 2.15 2.31 2jh3A1 GLN 411 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.95 2jh3A1 GLN 411 HG2 -0.01 0.06 0.03 -0.04 2.40 2.45 2jh3A1 GLN 411 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.35 2jh3A1 GLN 411 HE21 0.03 0.07 -0.01 -0.04 6.97 7.02 2jh3A1 GLN 411 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 2jh3A1 VAL 412 H -0.18 0.61 -0.12 -0.55 8.24 7.99 2jh3A1 VAL 412 HA -0.25 0.06 0.61 -0.75 4.13 3.80 2jh3A1 VAL 412 HB -0.88 -0.04 0.08 -0.04 2.12 1.24 2jh3A1 VAL 412 HG13 -0.86 0.03 -0.08 -0.04 0.97 0.02 2jh3A1 VAL 412 HG23 -0.66 -0.01 -0.09 -0.04 0.95 0.14 2jh3A1 ASP 413 H -0.13 0.58 -0.11 -0.55 8.40 8.19 2jh3A1 ASP 413 HA -0.11 -0.00 0.42 -0.75 4.63 4.18 2jh3A1 ASP 413 HB2 -0.07 0.03 0.16 -0.04 2.71 2.79 2jh3A1 ASP 413 HB3 -0.06 -0.00 0.02 -0.04 2.70 2.62 2jh3A1 THR 414 H -0.06 0.46 -0.29 -0.55 8.28 7.83 2jh3A1 THR 414 HA -0.03 0.06 0.51 -0.75 4.39 4.17 2jh3A1 THR 414 HB -0.03 0.07 0.22 -0.04 4.32 4.54 2jh3A1 THR 414 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 2jh3A1 VAL 415 H -0.05 0.54 -0.08 -0.55 8.24 8.10 2jh3A1 VAL 415 HA 0.01 0.08 0.56 -0.75 4.13 4.02 2jh3A1 VAL 415 HB -0.03 0.05 0.13 -0.04 2.12 2.24 2jh3A1 VAL 415 HG13 0.06 -0.03 -0.20 -0.04 0.97 0.76 2jh3A1 VAL 415 HG23 0.00 0.06 0.04 -0.04 0.95 1.01 2jh3A1 ALA 416 H -0.03 0.70 -0.04 -0.55 8.40 8.49 2jh3A1 ALA 416 HA 0.08 -0.10 0.38 -0.75 4.34 3.95 2jh3A1 ALA 416 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2jh3A1 ALA 417 H -0.05 0.49 -0.31 -0.55 8.40 7.99 2jh3A1 ALA 417 HA -0.06 -0.00 0.31 -0.75 4.34 3.83 2jh3A1 ALA 417 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 2jh3A1 GLN 418 H -0.02 0.30 -0.36 -0.55 8.47 7.85 2jh3A1 GLN 418 HA -0.04 0.08 0.41 -0.75 4.36 4.05 2jh3A1 GLN 418 HB2 0.01 0.07 0.20 -0.04 2.15 2.38 2jh3A1 GLN 418 HB3 0.00 -0.05 0.01 -0.04 2.02 1.94 2jh3A1 GLN 418 HG2 -0.01 0.22 0.09 -0.04 2.40 2.66 2jh3A1 GLN 418 HG3 -0.00 -0.05 0.02 -0.04 2.39 2.32 2jh3A1 GLN 418 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 2jh3A1 GLN 418 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.61 2jh3A1 VAL 419 H 0.02 0.60 0.07 -0.55 8.24 8.38 2jh3A1 VAL 419 HA 0.03 0.09 0.52 -0.75 4.13 4.01 2jh3A1 VAL 419 HB 0.11 -0.00 0.15 -0.04 2.12 2.34 2jh3A1 VAL 419 HG13 0.34 -0.04 -0.20 -0.04 0.97 1.03 2jh3A1 VAL 419 HG23 0.13 0.01 0.01 -0.04 0.95 1.06 2jh3A1 CYS 420 H -0.00 0.64 0.07 -0.55 8.50 8.65 2jh3A1 CYS 420 HA -0.04 -0.07 0.20 -0.75 4.58 3.92 2jh3A1 CYS 420 HB2 -0.07 0.24 0.05 -0.04 2.97 3.16 2jh3A1 CYS 420 HB3 -0.05 0.01 0.06 -0.04 2.97 2.94 2jh3A1 ALA 421 H -0.14 0.27 -0.58 -0.55 8.40 7.41 2jh3A1 ALA 421 HA -0.14 0.07 0.53 -0.75 4.34 4.05 2jh3A1 ALA 421 HB3 -0.12 0.07 0.09 -0.04 1.41 1.41 2jh3A1 SER 422 H -0.53 0.43 -0.26 -0.55 8.46 7.55 2jh3A1 SER 422 HA -0.42 0.15 0.76 -0.75 4.49 4.22 2jh3A1 SER 422 HB2 -2.04 0.13 0.12 -0.04 3.95 2.11 2jh3A1 SER 422 HB3 -1.53 -0.13 0.09 -0.04 3.93 2.32 2jh3A1 CYS 423 H -0.42 0.59 -0.32 -0.55 8.50 7.81 2jh3A1 CYS 423 HA -0.24 0.01 0.53 -0.75 4.58 4.12 2jh3A1 CYS 423 HB2 -0.13 -0.10 0.01 -0.04 2.97 2.70 2jh3A1 CYS 423 HB3 -0.06 0.24 0.06 -0.04 2.97 3.17 2jh3A1 LEU 424 H 0.04 0.71 0.25 -0.55 8.37 8.82 2jh3A1 LEU 424 HA -0.05 0.13 0.68 -0.75 4.35 4.36 2jh3A1 LEU 424 HB2 0.00 0.06 0.20 -0.04 1.64 1.86 2jh3A1 LEU 424 HB3 -0.06 -0.05 -0.06 -0.04 1.64 1.42 2jh3A1 LEU 424 HG -0.06 -0.04 0.05 -0.04 1.64 1.55 2jh3A1 LEU 424 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 2jh3A1 LEU 424 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2jh3A1 ARG 425 H 0.02 -0.09 -0.24 -0.55 8.46 7.59 2jh3A1 ARG 425 HA -0.03 0.28 0.42 -0.75 4.34 4.26 2jh3A1 ARG 425 HB2 0.07 -0.10 -0.11 -0.04 1.90 1.73 2jh3A1 ARG 425 HB3 0.04 -0.08 -0.32 -0.04 1.80 1.40 2jh3A1 ARG 425 HG2 0.00 0.07 -0.31 -0.04 1.67 1.39 2jh3A1 ARG 425 HG3 0.05 -0.07 -0.10 -0.04 1.67 1.50 2jh3A1 ARG 425 HD2 0.11 -0.12 -0.08 -0.04 3.22 3.10 2jh3A1 ARG 425 HD3 0.09 -0.06 -0.13 -0.04 3.22 3.08 2jh3A1 THR 426 H -0.05 0.41 0.27 -0.55 8.28 8.37 2jh3A1 THR 426 HA -0.08 0.17 0.72 -0.75 4.39 4.45 2jh3A1 THR 426 HB -0.08 -0.07 0.06 -0.04 4.32 4.18 2jh3A1 THR 426 HG23 -0.04 0.04 -0.43 -0.04 1.22 0.74 2jh3A1 ARG 427 H -0.28 0.25 -0.00 -0.55 8.46 7.87 2jh3A1 ARG 427 HA -0.27 0.05 0.47 -0.75 4.34 3.84 2jh3A1 ARG 427 HB2 -1.83 -0.10 -0.01 -0.04 1.90 -0.09 2jh3A1 ARG 427 HB3 -0.38 0.04 -0.01 -0.04 1.80 1.41 2jh3A1 ARG 427 HG2 -0.78 0.09 0.07 -0.04 1.67 1.00 2jh3A1 ARG 427 HG3 -1.18 -0.06 0.07 -0.04 1.67 0.46 2jh3A1 ARG 427 HD2 -1.01 -0.06 -0.03 -0.04 3.22 2.07 2jh3A1 ARG 427 HD3 -0.38 0.03 -0.04 -0.04 3.22 2.79 2jh3A1 LEU 428 H -0.15 0.54 0.44 -0.55 8.37 8.65 2jh3A1 LEU 428 HA -0.30 0.37 0.39 -0.75 4.35 4.06 2jh3A1 LEU 428 HB2 -0.04 0.23 0.24 -0.04 1.64 2.03 2jh3A1 LEU 428 HB3 -0.30 -0.02 -0.04 -0.04 1.64 1.23 2jh3A1 LEU 428 HG -0.15 0.02 0.03 -0.04 1.64 1.51 2jh3A1 LEU 428 HD13 -0.21 0.09 -0.02 -0.04 0.93 0.75 2jh3A1 LEU 428 HD23 -0.23 -0.01 -0.08 -0.04 0.89 0.52 2jh3A1 TRP 429 H -0.18 0.10 -0.34 -0.55 7.97 7.00 2jh3A1 TRP 429 HA -0.49 0.14 0.25 -0.75 4.62 3.76 2jh3A1 TRP 429 HB2 0.26 0.02 0.00 -0.04 3.23 3.48 2jh3A1 TRP 429 HB3 0.26 0.12 -0.16 -0.04 3.23 3.41 2jh3A1 TRP 429 HD1 0.07 0.05 -0.54 -0.04 7.22 6.77 2jh3A1 TRP 429 HE1 0.04 0.02 -0.29 -0.04 10.20 9.94 2jh3A1 TRP 429 HE3 0.19 -0.04 -0.27 -0.04 7.59 7.43 2jh3A1 TRP 429 HZ2 0.05 -0.01 -0.06 -0.04 7.44 7.39 2jh3A1 TRP 429 HZ3 0.06 0.01 -0.05 -0.04 7.13 7.11 2jh3A1 TRP 429 HH2 -0.01 0.04 -0.05 -0.04 7.19 7.13 2jh3A1 ALA 430 H -0.89 0.34 -0.50 -0.55 8.40 6.81 2jh3A1 ALA 430 HA -0.21 0.13 0.81 -0.75 4.34 4.32 2jh3A1 ALA 430 HB3 -1.11 0.00 0.06 -0.04 1.41 0.32 2jh3A1 GLY 431 H -0.43 0.41 -0.31 -0.55 8.43 7.55 2jh3A1 GLY 431 HA2 -0.25 0.06 0.24 -0.51 4.01 3.54 2jh3A1 GLY 431 HA3 -0.14 0.05 0.42 -0.51 4.01 3.83 2jh3A1 HIS 432 H -0.14 0.16 -0.30 -0.55 8.41 7.58 2jh3A1 HIS 432 HA -0.17 0.08 0.59 -0.75 4.63 4.38 2jh3A1 HIS 432 HB2 -0.30 -0.00 -0.19 -0.04 3.26 2.74 2jh3A1 HIS 432 HB3 -0.18 0.04 -0.14 -0.04 3.20 2.87 2jh3A1 HIS 432 HD2 -0.26 0.11 -0.27 -0.04 6.97 6.51 2jh3A1 HIS 432 HE1 -0.14 0.03 -0.03 -0.04 7.75 7.56 2jh3A1 THR 433 H -0.10 0.14 0.12 -0.55 8.28 7.90 2jh3A1 THR 433 HA -0.05 0.20 0.80 -0.75 4.39 4.59 2jh3A1 THR 433 HB -0.01 -0.01 -0.07 -0.04 4.32 4.20 2jh3A1 THR 433 HG23 -0.05 0.04 -0.16 -0.04 1.22 1.01 2jh3A1 LEU 434 H 0.09 0.26 0.02 -0.55 8.37 8.20 2jh3A1 LEU 434 HA 0.01 0.14 0.80 -0.75 4.35 4.54 2jh3A1 LEU 434 HB2 -0.05 0.01 -0.21 -0.04 1.64 1.35 2jh3A1 LEU 434 HB3 0.05 -0.00 0.02 -0.04 1.64 1.66 2jh3A1 LEU 434 HG 0.08 -0.02 -0.42 -0.04 1.64 1.24 2jh3A1 LEU 434 HD13 -0.02 0.00 0.00 -0.04 0.93 0.88 2jh3A1 LEU 434 HD23 -0.05 0.00 -0.46 -0.04 0.89 0.34 2jh3A1 GLY 435 H 0.01 0.18 0.07 -0.55 8.43 8.14 2jh3A1 GLY 435 HA2 -0.00 0.13 0.36 -0.51 4.01 3.99 2jh3A1 GLY 435 HA3 -0.01 0.03 0.26 -0.51 4.01 3.78 2jh3A1 GLN 436 H 0.01 0.14 -0.08 -0.55 8.47 8.00 2jh3A1 GLN 436 HA -0.01 0.15 0.74 -0.75 4.36 4.48 2jh3A1 GLN 436 HB2 -0.01 -0.06 0.03 -0.04 2.15 2.06 2jh3A1 GLN 436 HB3 -0.01 0.07 -0.05 -0.04 2.02 1.99 2jh3A1 GLN 436 HG2 -0.02 0.06 0.02 -0.04 2.40 2.42 2jh3A1 GLN 436 HG3 -0.02 -0.02 -0.42 -0.04 2.39 1.89 2jh3A1 GLN 436 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2jh3A1 GLN 436 HE22 -0.01 0.05 0.01 -0.04 7.69 7.70 2jh3A1 THR 437 H 0.01 0.11 0.10 -0.55 8.28 7.96 2jh3A1 THR 437 HA -0.02 0.31 1.06 -0.75 4.39 4.99 2jh3A1 THR 437 HB -0.03 0.08 0.29 -0.04 4.32 4.61 2jh3A1 THR 437 HG23 0.12 0.03 -0.09 -0.04 1.22 1.25 2jh3A1 ILE 438 H -0.15 0.46 0.29 -0.55 8.25 8.30 2jh3A1 ILE 438 HA -0.14 0.16 0.40 -0.75 4.18 3.85 2jh3A1 ILE 438 HB -0.36 0.06 0.02 -0.04 1.89 1.57 2jh3A1 ILE 438 HG12 -0.39 -0.01 0.16 -0.04 1.49 1.21 2jh3A1 ILE 438 HG13 -1.13 -0.02 -0.08 -0.04 1.21 -0.06 2jh3A1 ILE 438 HG23 -0.21 0.04 0.12 -0.04 0.93 0.84 2jh3A1 ILE 438 HD13 -0.51 0.00 -0.06 -0.04 0.88 0.28 2jh3A1 PHE 439 H -0.17 0.04 -0.30 -0.55 8.34 7.35 2jh3A1 PHE 439 HA -0.03 0.19 0.56 -0.75 4.62 4.58 2jh3A1 PHE 439 HB2 -0.07 -0.03 -0.00 -0.04 3.15 3.00 2jh3A1 PHE 439 HB3 -0.06 0.07 0.05 -0.04 3.06 3.07 2jh3A1 PHE 439 HD2 -0.04 0.05 -0.15 -0.04 7.28 7.11 2jh3A1 PHE 439 HE2 -0.08 0.07 -0.13 -0.04 7.38 7.20 2jh3A1 PHE 439 HZ -0.28 -0.03 -0.02 -0.04 7.32 6.95 2jh3A1 SER 440 H 0.03 0.29 -0.24 -0.55 8.46 7.99 2jh3A1 SER 440 HA 0.03 0.22 0.89 -0.75 4.49 4.88 2jh3A1 SER 440 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 2jh3A1 SER 440 HB3 -0.00 0.03 0.20 -0.04 3.93 4.12 2jh3A1 GLY 441 H -0.01 0.39 -0.41 -0.55 8.43 7.86 2jh3A1 GLY 441 HA2 -0.01 0.07 0.28 -0.51 4.01 3.84 2jh3A1 GLY 441 HA3 -0.00 0.08 0.44 -0.51 4.01 4.02 2jh3A1 VAL 442 H -0.04 0.28 -0.31 -0.55 8.24 7.63 2jh3A1 VAL 442 HA -0.03 0.25 0.85 -0.75 4.13 4.44 2jh3A1 VAL 442 HB -0.04 -0.03 -0.22 -0.04 2.12 1.79 2jh3A1 VAL 442 HG13 -0.03 -0.04 -0.17 -0.04 0.97 0.68 2jh3A1 VAL 442 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.70 2jh3A1 PRO 443 HA -0.09 0.13 0.24 -0.51 4.44 4.20 2jh3A1 PRO 443 HB2 -0.04 0.01 0.01 -0.04 2.28 2.22 2jh3A1 PRO 443 HB3 -0.05 0.05 -0.12 -0.04 2.02 1.87 2jh3A1 PRO 443 HG2 -0.03 0.03 0.04 -0.04 2.03 2.04 2jh3A1 PRO 443 HG3 -0.04 0.08 0.01 -0.04 2.03 2.04 2jh3A1 PRO 443 HD2 -0.03 0.02 0.16 -0.04 3.68 3.78 2jh3A1 PRO 443 HD3 -0.03 0.48 0.32 -0.04 3.65 4.37 2jh3A1 GLY 444 H -0.05 0.13 -0.20 -0.55 8.43 7.76 2jh3A1 GLY 444 HA2 -0.08 0.10 0.68 -0.51 4.01 4.20 2jh3A1 GLY 444 HA3 -0.05 0.04 0.32 -0.51 4.01 3.81 2jh3A1 GLY 445 H -0.08 0.50 -0.42 -0.55 8.43 7.89 2jh3A1 GLY 445 HA2 -0.05 0.14 0.71 -0.51 4.01 4.30 2jh3A1 GLY 445 HA3 -0.04 0.13 0.40 -0.51 4.01 3.99 2jh3A1 LEU 446 H -0.06 0.46 0.12 -0.55 8.37 8.34 2jh3A1 LEU 446 HA -0.08 0.13 0.87 -0.75 4.35 4.52 2jh3A1 LEU 446 HB2 -0.07 0.05 -0.14 -0.04 1.64 1.43 2jh3A1 LEU 446 HB3 -0.07 0.01 -0.07 -0.04 1.64 1.47 2jh3A1 LEU 446 HG -0.18 0.00 -0.07 -0.04 1.64 1.35 2jh3A1 LEU 446 HD13 -0.15 -0.00 -0.41 -0.04 0.93 0.33 2jh3A1 LEU 446 HD23 -0.23 -0.02 -0.08 -0.04 0.89 0.51 2jh3A1 PRO 447 HA -0.10 0.15 0.89 -0.51 4.44 4.87 2jh3A1 PRO 447 HB2 -0.11 0.00 -0.17 -0.04 2.28 1.96 2jh3A1 PRO 447 HB3 -0.40 0.07 0.02 -0.04 2.02 1.67 2jh3A1 PRO 447 HG2 -0.01 -0.05 -0.17 -0.04 2.03 1.76 2jh3A1 PRO 447 HG3 -0.03 0.13 -0.11 -0.04 2.03 1.97 2jh3A1 PRO 447 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 2jh3A1 PRO 447 HD3 -0.02 0.15 0.05 -0.04 3.65 3.79 2jh3A1 CYS 448 H -0.02 0.69 0.27 -0.55 8.50 8.89 2jh3A1 CYS 448 HA 0.12 0.17 0.82 -0.75 4.58 4.94 2jh3A1 CYS 448 HB2 0.13 0.03 -0.19 -0.04 2.97 2.90 2jh3A1 CYS 448 HB3 0.12 -0.06 -0.21 -0.04 2.97 2.78 2jh3A1 ALA 449 H 0.18 0.21 0.06 -0.55 8.40 8.30 2jh3A1 ALA 449 HA 0.33 0.14 0.60 -0.75 4.34 4.66 2jh3A1 ALA 449 HB3 0.19 0.08 0.03 -0.04 1.41 1.66 2jh3A1 GLU 450 H 0.26 0.13 -0.16 -0.55 8.60 8.28 2jh3A1 GLU 450 HA -0.18 0.18 0.63 -0.75 4.29 4.17 2jh3A1 GLU 450 HB2 0.06 0.13 -0.28 -0.04 2.09 1.96 2jh3A1 GLU 450 HB3 0.00 -0.06 -0.15 -0.04 1.99 1.74 2jh3A1 GLU 450 HG2 -0.18 0.16 -0.10 -0.04 2.34 2.17 2jh3A1 GLU 450 HG3 -0.14 0.04 0.09 -0.04 2.34 2.28 2jh3A1 ALA 451 H -1.12 0.20 0.06 -0.55 8.40 6.99 2jh3A1 ALA 451 HA -0.30 -0.03 0.55 -0.75 4.34 3.80 2jh3A1 ALA 451 HB3 -0.66 0.02 0.03 -0.04 1.41 0.75 2jh3A1 CYS 452 H 0.06 0.04 0.17 -0.55 8.50 8.23 2jh3A1 CYS 452 HA 0.01 0.24 0.48 -0.75 4.58 4.55 2jh3A1 CYS 452 HB2 0.02 -0.02 0.11 -0.04 2.97 3.03 2jh3A1 CYS 452 HB3 0.08 0.15 0.08 -0.04 2.97 3.23 2jh3A1 THR 453 H 0.03 0.22 0.09 -0.55 8.28 8.07 2jh3A1 THR 453 HA 0.06 0.13 0.28 -0.75 4.39 4.11 2jh3A1 THR 453 HB 0.11 -0.00 0.06 -0.04 4.32 4.45 2jh3A1 THR 453 HG23 0.06 0.06 0.07 -0.04 1.22 1.37 2jh3A1 VAL 454 H -0.10 0.05 -0.26 -0.55 8.24 7.38 2jh3A1 VAL 454 HA -0.26 0.11 0.40 -0.75 4.13 3.63 2jh3A1 VAL 454 HB -0.20 -0.06 0.05 -0.04 2.12 1.86 2jh3A1 VAL 454 HG13 -0.16 0.03 -0.09 -0.04 0.97 0.71 2jh3A1 VAL 454 HG23 -0.89 0.02 0.00 -0.04 0.95 0.04 2jh3A1 LEU 455 H 0.09 0.04 -0.22 -0.55 8.37 7.74 2jh3A1 LEU 455 HA 0.16 0.12 0.43 -0.75 4.35 4.30 2jh3A1 LEU 455 HB2 0.23 0.00 0.05 -0.04 1.64 1.88 2jh3A1 LEU 455 HB3 0.17 0.02 0.07 -0.04 1.64 1.86 2jh3A1 LEU 455 HG 0.28 0.04 -0.27 -0.04 1.64 1.65 2jh3A1 LEU 455 HD13 0.15 0.00 -0.05 -0.04 0.93 1.00 2jh3A1 LEU 455 HD23 0.42 -0.00 -0.02 -0.04 0.89 1.24 2jh3A1 LEU 456 H 0.12 0.54 -0.18 -0.55 8.37 8.30 2jh3A1 LEU 456 HA 0.29 0.04 0.37 -0.75 4.35 4.29 2jh3A1 LEU 456 HB2 0.08 0.05 0.08 -0.04 1.64 1.81 2jh3A1 LEU 456 HB3 0.07 0.00 -0.05 -0.04 1.64 1.63 2jh3A1 LEU 456 HG 0.03 0.05 -0.14 -0.04 1.64 1.54 2jh3A1 LEU 456 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 2jh3A1 LEU 456 HD23 -0.18 0.00 -0.11 -0.04 0.89 0.56 2jh3A1 ALA 457 H 0.13 0.52 -0.17 -0.55 8.40 8.33 2jh3A1 ALA 457 HA 0.10 0.01 0.53 -0.75 4.34 4.22 2jh3A1 ALA 457 HB3 0.14 0.03 0.10 -0.04 1.41 1.63 2jh3A1 ALA 458 H 0.12 0.41 -0.25 -0.55 8.40 8.14 2jh3A1 ALA 458 HA 0.10 0.04 0.51 -0.75 4.34 4.23 2jh3A1 ALA 458 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 2jh3A1 VAL 459 H 0.15 0.53 -0.12 -0.55 8.24 8.24 2jh3A1 VAL 459 HA 0.07 0.04 0.50 -0.75 4.13 3.99 2jh3A1 VAL 459 HB 0.30 0.08 0.16 -0.04 2.12 2.62 2jh3A1 VAL 459 HG13 0.15 -0.01 -0.08 -0.04 0.97 0.99 2jh3A1 VAL 459 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 2jh3A1 ARG 460 H 0.14 0.61 -0.06 -0.55 8.46 8.60 2jh3A1 ARG 460 HA 0.10 0.00 0.36 -0.75 4.34 4.05 2jh3A1 ARG 460 HB2 0.10 0.01 0.12 -0.04 1.90 2.09 2jh3A1 ARG 460 HB3 0.09 0.11 0.17 -0.04 1.80 2.12 2jh3A1 ARG 460 HG2 0.06 0.00 -0.22 -0.04 1.67 1.47 2jh3A1 ARG 460 HG3 0.07 0.06 -0.02 -0.04 1.67 1.74 2jh3A1 ARG 460 HD2 0.05 -0.05 -0.17 -0.04 3.22 3.00 2jh3A1 ARG 460 HD3 0.05 -0.10 -0.16 -0.04 3.22 2.98 2jh3A1 ASP 461 H 0.08 0.52 -0.22 -0.55 8.40 8.23 2jh3A1 ASP 461 HA 0.05 -0.00 0.29 -0.75 4.63 4.22 2jh3A1 ASP 461 HB2 0.07 0.11 0.13 -0.04 2.71 2.98 2jh3A1 ASP 461 HB3 0.05 -0.03 0.03 -0.04 2.70 2.71 2jh3A1 GLU 462 H 0.06 0.46 -0.23 -0.55 8.60 8.34 2jh3A1 GLU 462 HA 0.04 0.02 0.42 -0.75 4.29 4.00 2jh3A1 GLU 462 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 2jh3A1 GLU 462 HB3 0.04 0.06 0.20 -0.04 1.99 2.24 2jh3A1 GLU 462 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.28 2jh3A1 GLU 462 HG3 0.02 -0.03 -0.22 -0.04 2.34 2.08 2jh3A1 VAL 463 H 0.06 0.61 -0.01 -0.55 8.24 8.35 2jh3A1 VAL 463 HA 0.04 -0.06 0.45 -0.75 4.13 3.81 2jh3A1 VAL 463 HB 0.07 0.10 0.07 -0.04 2.12 2.33 2jh3A1 VAL 463 HG13 0.06 0.02 -0.11 -0.04 0.97 0.90 2jh3A1 VAL 463 HG23 0.08 0.01 -0.01 -0.04 0.95 0.99 2jh3A1 GLY 464 H 0.05 0.55 -0.22 -0.55 8.43 8.26 2jh3A1 GLY 464 HA2 0.04 -0.02 0.28 -0.51 4.01 3.79 2jh3A1 GLY 464 HA3 0.04 -0.02 0.26 -0.51 4.01 3.77 2jh3A1 ARG 465 H 0.03 0.42 -0.19 -0.55 8.46 8.17 2jh3A1 ARG 465 HA 0.02 -0.01 0.48 -0.75 4.34 4.09 2jh3A1 ARG 465 HB2 0.03 0.04 0.14 -0.04 1.90 2.06 2jh3A1 ARG 465 HB3 0.02 -0.08 0.03 -0.04 1.80 1.73 2jh3A1 ARG 465 HG2 0.03 -0.06 0.01 -0.04 1.67 1.61 2jh3A1 ARG 465 HG3 0.03 0.09 0.03 -0.04 1.67 1.79 2jh3A1 ARG 465 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.14 2jh3A1 ARG 465 HD3 0.03 -0.09 -0.05 -0.04 3.22 3.08 2jh3A1 GLU 466 H 0.03 0.46 -0.15 -0.55 8.60 8.39 2jh3A1 GLU 466 HA 0.02 0.11 0.62 -0.75 4.29 4.28 2jh3A1 GLU 466 HB2 0.02 -0.03 0.03 -0.04 2.09 2.06 2jh3A1 GLU 466 HB3 0.02 0.04 0.11 -0.04 1.99 2.12 2jh3A1 GLU 466 HG2 0.02 -0.08 0.02 -0.04 2.34 2.26 2jh3A1 GLU 466 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36