============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TRP 16 1.040 35.274 5.300 178.313 -99.200 -91.000 TRP6 16 1.020 34.363 6.076 176.280 -99.200 -91.000 TRP 48 1.040 43.538 15.452 187.956 -99.200 -91.000 TRP6 48 1.020 43.469 14.350 185.867 -99.200 -91.000 TYR 56 0.840 36.109 7.557 187.635 -99.200 -91.000 HIS 59 0.900 31.753 3.679 189.158 -99.200 -91.000 HIS 69 0.900 52.949 14.208 175.206 -99.200 -91.000 PHE 83 1.000 65.605 12.810 183.756 -99.200 -91.000 TYR 88 0.840 55.624 17.845 171.959 -99.200 -91.000 TYR 99 0.840 69.723 13.426 167.304 -99.200 -91.000 PHE 106 1.000 61.523 10.472 155.385 -99.200 -91.000 TRP 125 1.040 73.394 14.652 170.586 -99.200 -91.000 TRP6 125 1.020 74.713 12.987 169.556 -99.200 -91.000 TRP 126 1.040 70.601 19.263 176.065 -99.200 -91.000 TRP6 126 1.020 68.689 20.469 176.738 -99.200 -91.000 HIS 131 0.900 70.323 15.248 184.009 -99.200 -91.000 TRP 142 1.040 53.366 11.276 178.409 -99.200 -91.000 TRP6 142 1.020 54.051 11.837 180.595 -99.200 -91.000 TYR 145 0.840 56.054 7.736 184.468 -99.200 -91.000 TRP 146 1.040 51.546 8.734 182.399 -99.200 -91.000 TRP6 146 1.020 51.771 9.769 184.509 -99.200 -91.000 TRP 148 1.040 57.618 1.427 186.240 -99.200 -91.000 TRP6 148 1.020 57.774 3.437 187.474 -99.200 -91.000 PHE 149 1.000 51.982 7.050 189.227 -99.200 -91.000 HIS 164 0.900 57.284 13.150 165.233 -99.200 -91.000 TRP 168 1.040 59.848 1.188 164.878 -99.200 -91.000 TRP6 168 1.020 60.646 -0.405 166.423 -99.200 -91.000 PHE 175 1.000 64.421 -0.239 170.089 -99.200 -91.000 TRP 183 1.040 70.827 6.803 172.917 -99.200 -91.000 TRP6 183 1.020 70.215 8.556 171.459 -99.200 -91.000 PHE 187 1.000 63.732 3.333 174.114 -99.200 -91.000 HIS 221 0.900 51.398 9.404 169.320 -99.200 -91.000 PHE 233 1.000 33.343 5.592 162.735 -99.200 -91.000 TRP 249 1.040 50.822 20.915 162.306 -99.200 -91.000 TRP6 249 1.020 52.401 20.706 160.564 -99.200 -91.000 PHE 250 1.000 43.268 20.898 157.026 -99.200 -91.000 HIS 277 0.900 47.226 -4.947 164.607 -99.200 -91.000 PHE 286 1.000 47.282 20.688 153.778 -99.200 -91.000 HIS 321 0.900 32.891 35.149 137.735 -99.200 -91.000 PHE 331 1.000 56.434 24.506 158.784 -99.200 -91.000 TYR 334 0.840 51.622 21.727 146.226 -99.200 -91.000 HIS 336 0.900 61.329 26.090 149.668 -99.200 -91.000 PHE 339 1.000 48.765 33.999 149.332 -99.200 -91.000 TRP 341 1.040 43.721 35.740 147.484 -99.200 -91.000 TRP6 341 1.020 41.843 34.322 147.367 -99.200 -91.000 TRP 348 1.040 35.199 39.099 154.999 -99.200 -91.000 TRP6 348 1.020 37.379 38.257 155.316 -99.200 -91.000 PHE 349 1.000 28.705 34.288 153.823 -99.200 -91.000 TYR 358 0.840 45.976 26.632 149.511 -99.200 -91.000 PHE 382 1.000 39.753 23.603 159.171 -99.200 -91.000 PHE 388 1.000 39.075 19.548 153.634 -99.200 -91.000 TYR 402 0.840 32.791 6.286 154.093 -99.200 -91.000 HIS 407 0.900 32.490 14.368 170.959 -99.200 -91.000 PHE 412 1.000 34.938 3.707 170.801 -99.200 -91.000 TYR 441 0.840 38.674 26.196 141.504 -99.200 -91.000 TRP 445 1.040 45.286 25.236 143.013 -99.200 -91.000 TRP6 445 1.020 46.233 23.232 143.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h6eA1 THR 6 HA -0.02 0.11 0.39 -0.75 4.39 4.11 3h6eA1 THR 6 HB -0.05 -0.03 -0.09 -0.04 4.32 4.12 3h6eA1 THR 6 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.15 3h6eA1 ILE 7 H -0.04 0.44 0.32 -0.55 8.25 8.42 3h6eA1 ILE 7 HA -0.01 0.35 1.13 -0.75 4.18 4.89 3h6eA1 ILE 7 HB -0.06 -0.05 0.09 -0.04 1.89 1.83 3h6eA1 ILE 7 HG12 -0.33 0.02 -0.06 -0.04 1.49 1.08 3h6eA1 ILE 7 HG13 -0.11 -0.01 -0.62 -0.04 1.21 0.43 3h6eA1 ILE 7 HG23 -0.12 -0.02 -0.22 -0.04 0.93 0.54 3h6eA1 ILE 7 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.69 3h6eA1 VAL 8 H 0.08 0.50 0.28 -0.55 8.24 8.55 3h6eA1 VAL 8 HA -0.06 0.32 1.09 -0.75 4.13 4.72 3h6eA1 VAL 8 HB 0.08 -0.11 0.07 -0.04 2.12 2.12 3h6eA1 VAL 8 HG13 -0.07 0.03 -0.15 -0.04 0.97 0.74 3h6eA1 VAL 8 HG23 -0.28 0.03 -0.18 -0.04 0.95 0.48 3h6eA1 ILE 9 H -0.05 0.42 0.17 -0.55 8.25 8.25 3h6eA1 ILE 9 HA -0.03 0.22 1.09 -0.75 4.18 4.70 3h6eA1 ILE 9 HB -0.20 -0.04 0.00 -0.04 1.89 1.61 3h6eA1 ILE 9 HG12 -0.06 0.05 -0.06 -0.04 1.49 1.38 3h6eA1 ILE 9 HG13 -0.07 -0.16 0.12 -0.04 1.21 1.07 3h6eA1 ILE 9 HG23 -0.12 0.02 -0.10 -0.04 0.93 0.68 3h6eA1 ILE 9 HD13 -0.04 0.03 -0.14 -0.04 0.88 0.69 3h6eA1 ASP 10 H 0.04 0.93 0.27 -0.55 8.40 9.08 3h6eA1 ASP 10 HA 0.01 0.23 0.98 -0.75 4.63 5.10 3h6eA1 ASP 10 HB2 0.05 0.03 -0.07 -0.04 2.71 2.68 3h6eA1 ASP 10 HB3 0.08 -0.06 0.24 -0.04 2.70 2.92 3h6eA1 LEU 11 H -0.03 0.66 0.17 -0.55 8.37 8.62 3h6eA1 LEU 11 HA 0.09 0.06 0.73 -0.75 4.35 4.47 3h6eA1 LEU 11 HB2 -0.11 0.00 0.23 -0.04 1.64 1.71 3h6eA1 LEU 11 HB3 0.14 0.03 0.08 -0.04 1.64 1.84 3h6eA1 LEU 11 HG -0.29 -0.11 -0.23 -0.04 1.64 0.97 3h6eA1 LEU 11 HD13 -1.85 0.02 -0.06 -0.04 0.93 -1.00 3h6eA1 LEU 11 HD23 -0.21 -0.00 -0.15 -0.04 0.89 0.49 3h6eA1 GLY 12 H 0.15 0.50 0.12 -0.55 8.43 8.65 3h6eA1 GLY 12 HA2 0.36 -0.10 0.44 -0.51 4.01 4.20 3h6eA1 GLY 12 HA3 0.16 -0.02 0.38 -0.51 4.01 4.01 3h6eA1 LYS 13 H 0.06 0.04 0.19 -0.55 8.42 8.15 3h6eA1 LYS 13 HA -0.38 0.21 0.45 -0.75 4.32 3.85 3h6eA1 LYS 13 HB2 -0.22 -0.02 0.12 -0.04 1.87 1.71 3h6eA1 LYS 13 HB3 -0.06 -0.05 0.11 -0.04 1.79 1.75 3h6eA1 LYS 13 HG2 -0.36 0.02 -0.01 -0.04 1.46 1.06 3h6eA1 LYS 13 HG3 -0.27 0.02 -0.09 -0.04 1.46 1.07 3h6eA1 LYS 13 HD2 -0.46 0.07 0.13 -0.04 1.69 1.38 3h6eA1 LYS 13 HD3 -1.21 0.03 0.00 -0.04 1.68 0.47 3h6eA1 LYS 13 HE2 -0.57 -0.01 0.02 -0.04 2.99 2.39 3h6eA1 LYS 13 HE3 -1.52 0.00 0.01 -0.04 2.99 1.44 3h6eA1 THR 14 H -0.00 -0.07 0.08 -0.55 8.28 7.73 3h6eA1 THR 14 HA -0.06 0.33 0.97 -0.75 4.39 4.87 3h6eA1 THR 14 HB -0.02 0.04 0.09 -0.04 4.32 4.39 3h6eA1 THR 14 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 3h6eA1 LEU 15 H 0.02 -0.02 -0.03 -0.55 8.37 7.79 3h6eA1 LEU 15 HA -0.05 0.23 0.86 -0.75 4.35 4.63 3h6eA1 LEU 15 HB2 0.03 -0.09 0.02 -0.04 1.64 1.56 3h6eA1 LEU 15 HB3 0.01 0.06 -0.13 -0.04 1.64 1.54 3h6eA1 LEU 15 HG -0.00 -0.08 -0.34 -0.04 1.64 1.18 3h6eA1 LEU 15 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 3h6eA1 LEU 15 HD23 -0.04 0.04 -0.03 -0.04 0.89 0.83 3h6eA1 SER 16 H -0.13 0.56 0.12 -0.55 8.46 8.47 3h6eA1 SER 16 HA 0.05 0.25 1.13 -0.75 4.49 5.17 3h6eA1 SER 16 HB2 0.04 0.00 -0.08 -0.04 3.95 3.87 3h6eA1 SER 16 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.85 3h6eA1 LYS 17 H 0.12 0.60 0.24 -0.55 8.42 8.83 3h6eA1 LYS 17 HA 0.27 0.38 1.12 -0.75 4.32 5.34 3h6eA1 LYS 17 HB2 0.13 -0.06 0.04 -0.04 1.87 1.93 3h6eA1 LYS 17 HB3 0.14 0.02 -0.06 -0.04 1.79 1.85 3h6eA1 LYS 17 HG2 0.08 0.00 -0.39 -0.04 1.46 1.11 3h6eA1 LYS 17 HG3 0.09 0.07 -0.20 -0.04 1.46 1.38 3h6eA1 LYS 17 HD2 0.10 -0.05 -0.08 -0.04 1.69 1.62 3h6eA1 LYS 17 HD3 0.11 0.02 -0.10 -0.04 1.68 1.66 3h6eA1 LYS 17 HE2 0.06 0.01 -0.12 -0.04 2.99 2.90 3h6eA1 LYS 17 HE3 0.07 -0.01 -0.09 -0.04 2.99 2.92 3h6eA1 VAL 18 H 0.29 0.72 0.38 -0.55 8.24 9.08 3h6eA1 VAL 18 HA 0.04 0.31 1.13 -0.75 4.13 4.85 3h6eA1 VAL 18 HB -0.08 -0.04 0.10 -0.04 2.12 2.06 3h6eA1 VAL 18 HG13 -0.08 0.02 -0.18 -0.04 0.97 0.69 3h6eA1 VAL 18 HG23 -0.25 -0.01 -0.13 -0.04 0.95 0.52 3h6eA1 SER 19 H 0.03 0.52 0.29 -0.55 8.46 8.76 3h6eA1 SER 19 HA -0.05 0.23 1.11 -0.75 4.49 5.02 3h6eA1 SER 19 HB2 0.23 0.09 -0.06 -0.04 3.95 4.16 3h6eA1 SER 19 HB3 0.19 -0.10 -0.17 -0.04 3.93 3.80 3h6eA1 LEU 20 H -0.30 0.56 0.29 -0.55 8.37 8.37 3h6eA1 LEU 20 HA -0.17 0.33 1.10 -0.75 4.35 4.86 3h6eA1 LEU 20 HB2 -1.17 -0.04 -0.04 -0.04 1.64 0.35 3h6eA1 LEU 20 HB3 -0.39 -0.11 0.13 -0.04 1.64 1.23 3h6eA1 LEU 20 HG -0.23 0.09 -0.22 -0.04 1.64 1.24 3h6eA1 LEU 20 HD13 -0.36 0.07 0.02 -0.04 0.93 0.61 3h6eA1 LEU 20 HD23 -0.52 -0.04 -0.09 -0.04 0.89 0.21 3h6eA1 TRP 21 H 0.21 0.64 0.26 -0.55 7.97 8.53 3h6eA1 TRP 21 HA -0.04 0.35 0.73 -0.75 4.62 4.91 3h6eA1 TRP 21 HB2 -0.04 0.02 -0.10 -0.04 3.23 3.07 3h6eA1 TRP 21 HB3 0.00 -0.08 0.01 -0.04 3.23 3.13 3h6eA1 TRP 21 HD1 -0.10 0.14 -0.49 -0.04 7.22 6.73 3h6eA1 TRP 21 HE1 -0.03 -0.09 -0.25 -0.04 10.20 9.79 3h6eA1 TRP 21 HE3 0.08 -0.06 -0.40 -0.04 7.59 7.17 3h6eA1 TRP 21 HZ2 0.05 -0.17 -0.24 -0.04 7.44 7.04 3h6eA1 TRP 21 HZ3 0.07 0.15 -0.11 -0.04 7.13 7.19 3h6eA1 TRP 21 HH2 0.08 -0.14 -0.06 -0.04 7.19 7.03 3h6eA1 ASP 22 H 0.20 0.31 0.32 -0.55 8.40 8.68 3h6eA1 ASP 22 HA 0.09 0.33 1.00 -0.75 4.63 5.29 3h6eA1 ASP 22 HB2 0.06 -0.07 0.18 -0.04 2.71 2.84 3h6eA1 ASP 22 HB3 0.05 0.12 0.08 -0.04 2.70 2.92 3h6eA1 LEU 23 H 0.06 0.20 0.17 -0.55 8.37 8.26 3h6eA1 LEU 23 HA 0.04 0.14 0.27 -0.75 4.35 4.05 3h6eA1 LEU 23 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 3h6eA1 LEU 23 HB3 0.02 0.04 0.15 -0.04 1.64 1.81 3h6eA1 LEU 23 HG 0.04 -0.06 0.19 -0.04 1.64 1.76 3h6eA1 LEU 23 HD13 0.02 0.00 0.06 -0.04 0.93 0.97 3h6eA1 LEU 23 HD23 0.02 0.04 0.04 -0.04 0.89 0.94 3h6eA1 ASP 24 H 0.08 -0.05 -0.68 -0.55 8.40 7.20 3h6eA1 ASP 24 HA 0.05 0.24 0.83 -0.75 4.63 4.99 3h6eA1 ASP 24 HB2 0.06 -0.07 -0.02 -0.04 2.71 2.63 3h6eA1 ASP 24 HB3 0.05 0.04 0.07 -0.04 2.70 2.82 3h6eA1 GLY 25 H 0.16 0.66 -0.04 -0.55 8.43 8.66 3h6eA1 GLY 25 HA2 0.31 0.04 0.27 -0.51 4.01 4.11 3h6eA1 GLY 25 HA3 0.26 0.13 0.35 -0.51 4.01 4.23 3h6eA1 ARG 26 H 0.23 0.04 -0.05 -0.55 8.46 8.13 3h6eA1 ARG 26 HA 0.16 0.26 0.72 -0.75 4.34 4.73 3h6eA1 ARG 26 HB2 0.06 0.09 -0.14 -0.04 1.90 1.86 3h6eA1 ARG 26 HB3 0.04 -0.06 0.02 -0.04 1.80 1.76 3h6eA1 ARG 26 HG2 -0.01 -0.02 -0.01 -0.04 1.67 1.58 3h6eA1 ARG 26 HG3 -0.08 0.05 0.05 -0.04 1.67 1.65 3h6eA1 ARG 26 HD2 -0.02 0.01 0.07 -0.04 3.22 3.24 3h6eA1 ARG 26 HD3 0.01 0.04 0.00 -0.04 3.22 3.23 3h6eA1 LEU 28 HA -0.13 -0.14 0.16 -0.75 4.35 3.49 3h6eA1 LEU 28 HB2 -0.15 0.05 0.00 -0.04 1.64 1.50 3h6eA1 LEU 28 HB3 -0.04 -0.08 0.01 -0.04 1.64 1.48 3h6eA1 LEU 28 HG -0.09 0.06 0.42 -0.04 1.64 1.99 3h6eA1 LEU 28 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 3h6eA1 LEU 28 HD23 -0.03 -0.05 -0.20 -0.04 0.89 0.57 3h6eA1 ASP 29 H -0.32 0.50 0.35 -0.55 8.40 8.39 3h6eA1 ASP 29 HA -0.07 0.03 0.61 -0.75 4.63 4.45 3h6eA1 ASP 29 HB2 0.04 0.12 -0.29 -0.04 2.71 2.54 3h6eA1 ASP 29 HB3 0.12 -0.03 -0.06 -0.04 2.70 2.68 3h6eA1 ARG 30 H 0.00 0.26 0.21 -0.55 8.46 8.39 3h6eA1 ARG 30 HA 0.02 0.30 0.91 -0.75 4.34 4.82 3h6eA1 ARG 30 HB2 -0.06 0.04 -0.12 -0.04 1.90 1.73 3h6eA1 ARG 30 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.73 3h6eA1 ARG 30 HG2 0.07 -0.06 -0.29 -0.04 1.67 1.35 3h6eA1 ARG 30 HG3 0.09 0.09 -0.07 -0.04 1.67 1.74 3h6eA1 ARG 30 HD2 0.10 -0.03 -0.10 -0.04 3.22 3.15 3h6eA1 ARG 30 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.13 3h6eA1 GLN 31 H 0.13 0.79 0.36 -0.55 8.47 9.21 3h6eA1 GLN 31 HA 0.16 0.12 0.98 -0.75 4.36 4.86 3h6eA1 GLN 31 HB2 0.11 -0.01 0.17 -0.04 2.15 2.38 3h6eA1 GLN 31 HB3 0.27 0.05 0.06 -0.04 2.02 2.36 3h6eA1 GLN 31 HG2 0.11 -0.05 -0.36 -0.04 2.40 2.06 3h6eA1 GLN 31 HG3 0.00 0.03 -0.04 -0.04 2.39 2.34 3h6eA1 GLN 31 HE21 0.03 -0.04 0.06 -0.04 6.97 6.98 3h6eA1 GLN 31 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 3h6eA1 VAL 32 H 0.18 0.15 0.19 -0.55 8.24 8.21 3h6eA1 VAL 32 HA 0.18 0.42 1.17 -0.75 4.13 5.14 3h6eA1 VAL 32 HB 0.03 -0.07 0.06 -0.04 2.12 2.10 3h6eA1 VAL 32 HG13 0.09 -0.00 -0.21 -0.04 0.97 0.81 3h6eA1 VAL 32 HG23 0.02 0.00 -0.14 -0.04 0.95 0.80 3h6eA1 ARG 33 H -0.14 0.08 0.09 -0.55 8.46 7.94 3h6eA1 ARG 33 HA -0.22 0.04 0.58 -0.75 4.34 3.99 3h6eA1 ARG 33 HB2 -0.69 0.20 0.04 -0.04 1.90 1.41 3h6eA1 ARG 33 HB3 -1.44 -0.02 -0.17 -0.04 1.80 0.13 3h6eA1 ARG 33 HG2 -0.46 0.29 -0.23 -0.04 1.67 1.22 3h6eA1 ARG 33 HG3 -0.51 -0.05 0.05 -0.04 1.67 1.12 3h6eA1 ARG 33 HD2 -2.59 -0.02 -0.07 -0.04 3.22 0.51 3h6eA1 ARG 33 HD3 -0.83 -0.03 -0.07 -0.04 3.22 2.25 3h6eA1 PRO 34 HA -0.10 0.18 0.59 -0.51 4.44 4.60 3h6eA1 PRO 34 HB2 -0.09 0.01 -0.03 -0.04 2.28 2.12 3h6eA1 PRO 34 HB3 -0.07 0.06 0.12 -0.04 2.02 2.09 3h6eA1 PRO 34 HG2 -0.07 0.04 0.08 -0.04 2.03 2.04 3h6eA1 PRO 34 HG3 -0.06 0.01 0.10 -0.04 2.03 2.04 3h6eA1 PRO 34 HD2 -0.14 0.13 0.21 -0.04 3.68 3.84 3h6eA1 PRO 34 HD3 -0.10 0.09 0.20 -0.04 3.65 3.79 3h6eA1 SER 35 H -0.08 0.42 0.12 -0.55 8.46 8.37 3h6eA1 SER 35 HA -0.09 0.12 0.77 -0.75 4.49 4.54 3h6eA1 SER 35 HB2 -0.06 0.14 0.08 -0.04 3.95 4.08 3h6eA1 SER 35 HB3 -0.01 -0.02 -0.06 -0.04 3.93 3.81 3h6eA1 ILE 36 H -0.06 0.17 0.11 -0.55 8.25 7.92 3h6eA1 ILE 36 HA -0.05 0.13 0.71 -0.75 4.18 4.22 3h6eA1 ILE 36 HB -0.03 -0.00 0.09 -0.04 1.89 1.91 3h6eA1 ILE 36 HG12 -0.01 -0.09 0.05 -0.04 1.49 1.39 3h6eA1 ILE 36 HG13 -0.01 0.32 -0.31 -0.04 1.21 1.17 3h6eA1 ILE 36 HG23 -0.05 0.00 -0.03 -0.04 0.93 0.81 3h6eA1 ILE 36 HD13 -0.01 -0.03 0.00 -0.04 0.88 0.81 3h6eA1 PRO 37 HA -0.04 0.18 0.51 -0.51 4.44 4.57 3h6eA1 PRO 37 HB2 -0.03 -0.03 -0.06 -0.04 2.28 2.12 3h6eA1 PRO 37 HB3 -0.05 -0.03 0.08 -0.04 2.02 1.98 3h6eA1 PRO 37 HG2 -0.04 0.01 0.06 -0.04 2.03 2.02 3h6eA1 PRO 37 HG3 -0.07 0.07 0.08 -0.04 2.03 2.07 3h6eA1 PRO 37 HD2 -0.03 0.06 0.21 -0.04 3.68 3.87 3h6eA1 PRO 37 HD3 -0.05 0.22 0.31 -0.04 3.65 4.10 3h6eA1 LEU 38 H -0.02 0.38 0.30 -0.55 8.37 8.48 3h6eA1 LEU 38 HA 0.01 0.14 0.92 -0.75 4.35 4.67 3h6eA1 LEU 38 HB2 0.03 -0.02 -0.10 -0.04 1.64 1.51 3h6eA1 LEU 38 HB3 0.01 -0.00 -0.01 -0.04 1.64 1.60 3h6eA1 LEU 38 HG 0.02 0.16 -0.13 -0.04 1.64 1.65 3h6eA1 LEU 38 HD13 0.04 -0.03 0.00 -0.04 0.93 0.91 3h6eA1 LEU 38 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 3h6eA1 GLU 39 H 0.00 0.16 0.11 -0.55 8.60 8.33 3h6eA1 GLU 39 HA -0.00 0.13 0.62 -0.75 4.29 4.28 3h6eA1 GLU 39 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 3h6eA1 GLU 39 HB3 0.00 0.05 -0.01 -0.04 1.99 2.00 3h6eA1 GLU 39 HG2 0.00 0.07 -0.04 -0.04 2.34 2.34 3h6eA1 GLU 39 HG3 0.00 -0.24 -0.00 -0.04 2.34 2.06 3h6eA1 ILE 40 H -0.01 -0.31 0.28 -0.55 8.25 7.67 3h6eA1 ILE 40 HA -0.01 0.21 0.90 -0.75 4.18 4.52 3h6eA1 ILE 40 HB -0.03 0.13 -0.19 -0.04 1.89 1.76 3h6eA1 ILE 40 HG12 -0.00 0.06 0.06 -0.04 1.49 1.56 3h6eA1 ILE 40 HG13 -0.02 0.03 -0.05 -0.04 1.21 1.13 3h6eA1 ILE 40 HG23 -0.07 -0.03 -0.15 -0.04 0.93 0.63 3h6eA1 ILE 40 HD13 -0.03 -0.00 0.06 -0.04 0.88 0.86 3h6eA1 ASP 41 H -0.01 -0.42 0.38 -0.55 8.40 7.80 3h6eA1 ASP 41 HA -0.01 0.19 0.46 -0.75 4.63 4.52 3h6eA1 ASP 41 HB2 -0.04 -0.04 -0.04 -0.04 2.71 2.55 3h6eA1 ASP 41 HB3 -0.02 0.03 0.18 -0.04 2.70 2.85 3h6eA1 GLY 42 H 0.01 -0.04 0.20 -0.55 8.43 8.05 3h6eA1 GLY 42 HA2 0.02 0.04 0.36 -0.51 4.01 3.91 3h6eA1 GLY 42 HA3 0.03 0.27 0.78 -0.51 4.01 4.58 3h6eA1 ILE 43 H 0.01 -0.35 0.10 -0.55 8.25 7.45 3h6eA1 ILE 43 HA 0.09 0.20 0.78 -0.75 4.18 4.49 3h6eA1 ILE 43 HB -0.05 -0.10 0.10 -0.04 1.89 1.80 3h6eA1 ILE 43 HG12 0.15 0.09 -0.13 -0.04 1.49 1.56 3h6eA1 ILE 43 HG13 0.00 -0.09 -0.17 -0.04 1.21 0.91 3h6eA1 ILE 43 HG23 -0.04 0.06 -0.16 -0.04 0.93 0.75 3h6eA1 ILE 43 HD13 -0.29 0.03 -0.06 -0.04 0.88 0.53 3h6eA1 ARG 44 H 0.04 0.17 0.19 -0.55 8.46 8.31 3h6eA1 ARG 44 HA -0.01 0.15 0.54 -0.75 4.34 4.27 3h6eA1 ARG 44 HB2 0.00 -0.01 0.16 -0.04 1.90 2.01 3h6eA1 ARG 44 HB3 -0.04 -0.01 -0.02 -0.04 1.80 1.69 3h6eA1 ARG 44 HG2 -0.02 0.00 -0.04 -0.04 1.67 1.57 3h6eA1 ARG 44 HG3 -0.00 -0.03 -0.11 -0.04 1.67 1.48 3h6eA1 ARG 44 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 3h6eA1 ARG 44 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 3h6eA1 ARG 45 H -0.03 0.22 0.37 -0.55 8.46 8.47 3h6eA1 ARG 45 HA -0.05 0.06 1.04 -0.75 4.34 4.64 3h6eA1 ARG 45 HB2 -0.01 -0.12 -0.04 -0.04 1.90 1.68 3h6eA1 ARG 45 HB3 -0.02 0.22 -0.08 -0.04 1.80 1.88 3h6eA1 ARG 45 HG2 -0.03 0.15 -0.21 -0.04 1.67 1.54 3h6eA1 ARG 45 HG3 -0.03 -0.06 -0.15 -0.04 1.67 1.39 3h6eA1 ARG 45 HD2 -0.05 0.00 -0.25 -0.04 3.22 2.88 3h6eA1 ARG 45 HD3 -0.08 -0.13 -0.32 -0.04 3.22 2.65 3h6eA1 LEU 46 H -0.12 0.54 -0.04 -0.55 8.37 8.20 3h6eA1 LEU 46 HA -0.11 0.05 0.63 -0.75 4.35 4.16 3h6eA1 LEU 46 HB2 -0.37 0.10 0.04 -0.04 1.64 1.37 3h6eA1 LEU 46 HB3 -0.42 -0.03 -0.12 -0.04 1.64 1.04 3h6eA1 LEU 46 HG -0.53 0.03 -0.03 -0.04 1.64 1.07 3h6eA1 LEU 46 HD13 -0.25 0.00 -0.08 -0.04 0.93 0.55 3h6eA1 LEU 46 HD23 -1.03 0.03 -0.06 -0.04 0.89 -0.21 3h6eA1 ASP 47 H 0.07 0.22 0.04 -0.55 8.40 8.18 3h6eA1 ASP 47 HA 0.10 0.13 0.50 -0.75 4.63 4.61 3h6eA1 ASP 47 HB2 0.05 0.23 0.06 -0.04 2.71 3.02 3h6eA1 ASP 47 HB3 0.11 -0.03 0.21 -0.04 2.70 2.95 3h6eA1 ALA 48 H 0.18 0.46 0.11 -0.55 8.40 8.61 3h6eA1 ALA 48 HA 0.71 0.05 0.31 -0.75 4.34 4.66 3h6eA1 ALA 48 HB3 0.09 0.03 0.04 -0.04 1.41 1.53 3h6eA1 PRO 49 HA 0.28 0.12 0.33 -0.51 4.44 4.66 3h6eA1 PRO 49 HB2 0.15 0.00 0.01 -0.04 2.28 2.40 3h6eA1 PRO 49 HB3 0.16 0.08 0.05 -0.04 2.02 2.27 3h6eA1 PRO 49 HG2 0.11 0.08 0.05 -0.04 2.03 2.23 3h6eA1 PRO 49 HG3 0.13 0.11 0.05 -0.04 2.03 2.28 3h6eA1 PRO 49 HD2 0.15 0.03 0.01 -0.04 3.68 3.83 3h6eA1 PRO 49 HD3 0.14 0.13 0.19 -0.04 3.65 4.06 3h6eA1 ASP 50 H 0.19 0.12 -0.35 -0.55 8.40 7.81 3h6eA1 ASP 50 HA 0.16 0.07 0.32 -0.75 4.63 4.43 3h6eA1 ASP 50 HB2 0.11 -0.00 0.04 -0.04 2.71 2.82 3h6eA1 ASP 50 HB3 0.13 0.08 0.03 -0.04 2.70 2.89 3h6eA1 THR 51 H 0.28 0.49 -0.12 -0.55 8.28 8.38 3h6eA1 THR 51 HA 0.21 0.00 0.47 -0.75 4.39 4.32 3h6eA1 THR 51 HB 0.45 0.10 0.10 -0.04 4.32 4.92 3h6eA1 THR 51 HG23 -0.21 -0.01 -0.16 -0.04 1.22 0.80 3h6eA1 GLY 52 H 0.36 0.58 -0.24 -0.55 8.43 8.59 3h6eA1 GLY 52 HA2 -0.18 0.01 0.33 -0.51 4.01 3.66 3h6eA1 GLY 52 HA3 0.11 0.10 0.24 -0.51 4.01 3.94 3h6eA1 ARG 53 H 0.22 0.29 -0.37 -0.55 8.46 8.04 3h6eA1 ARG 53 HA 0.17 0.07 0.49 -0.75 4.34 4.31 3h6eA1 ARG 53 HB2 0.17 0.12 0.21 -0.04 1.90 2.36 3h6eA1 ARG 53 HB3 0.13 -0.05 0.02 -0.04 1.80 1.86 3h6eA1 ARG 53 HG2 0.16 -0.02 -0.00 -0.04 1.67 1.77 3h6eA1 ARG 53 HG3 0.19 0.28 0.09 -0.04 1.67 2.19 3h6eA1 ARG 53 HD2 0.12 -0.03 0.01 -0.04 3.22 3.29 3h6eA1 ARG 53 HD3 0.11 -0.02 -0.01 -0.04 3.22 3.25 3h6eA1 TRP 54 H 0.30 0.52 0.09 -0.55 7.97 8.34 3h6eA1 TRP 54 HA 0.01 -0.02 0.37 -0.75 4.62 4.23 3h6eA1 TRP 54 HB2 0.01 -0.01 0.13 -0.04 3.23 3.32 3h6eA1 TRP 54 HB3 -0.02 0.10 0.15 -0.04 3.23 3.42 3h6eA1 TRP 54 HD1 0.00 -0.03 0.05 -0.04 7.22 7.20 3h6eA1 TRP 54 HE1 -0.00 0.01 -0.03 -0.04 10.20 10.14 3h6eA1 TRP 54 HE3 -0.11 0.09 -0.11 -0.04 7.59 7.41 3h6eA1 TRP 54 HZ2 0.00 -0.03 -0.41 -0.04 7.44 6.96 3h6eA1 TRP 54 HZ3 -0.13 -0.06 -0.27 -0.04 7.13 6.63 3h6eA1 TRP 54 HH2 -0.02 -0.01 -0.24 -0.04 7.19 6.87 3h6eA1 LEU 55 H 0.06 0.52 -0.53 -0.55 8.37 7.87 3h6eA1 LEU 55 HA -0.82 -0.01 0.44 -0.75 4.35 3.20 3h6eA1 LEU 55 HB2 -0.39 -0.08 -0.00 -0.04 1.64 1.13 3h6eA1 LEU 55 HB3 -0.10 0.08 -0.02 -0.04 1.64 1.56 3h6eA1 LEU 55 HG -0.12 0.18 -0.20 -0.04 1.64 1.46 3h6eA1 LEU 55 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.63 3h6eA1 LEU 55 HD23 -0.55 -0.00 -0.17 -0.04 0.89 0.12 3h6eA1 LEU 56 H -0.01 0.51 -0.19 -0.55 8.37 8.13 3h6eA1 LEU 56 HA -0.01 0.10 0.76 -0.75 4.35 4.45 3h6eA1 LEU 56 HB2 0.09 0.10 0.20 -0.04 1.64 2.00 3h6eA1 LEU 56 HB3 0.04 -0.03 -0.01 -0.04 1.64 1.59 3h6eA1 LEU 56 HG 0.31 0.12 -0.00 -0.04 1.64 2.03 3h6eA1 LEU 56 HD13 0.12 -0.03 -0.04 -0.04 0.93 0.94 3h6eA1 LEU 56 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 3h6eA1 ASP 57 H -0.11 0.41 -0.14 -0.55 8.40 8.01 3h6eA1 ASP 57 HA -0.07 0.10 0.56 -0.75 4.63 4.46 3h6eA1 ASP 57 HB2 -0.19 0.24 0.26 -0.04 2.71 2.98 3h6eA1 ASP 57 HB3 -0.09 -0.06 0.01 -0.04 2.70 2.53 3h6eA1 VAL 58 H -0.47 0.53 0.10 -0.55 8.24 7.85 3h6eA1 VAL 58 HA -0.28 0.01 0.29 -0.75 4.13 3.40 3h6eA1 VAL 58 HB -0.58 -0.01 0.08 -0.04 2.12 1.57 3h6eA1 VAL 58 HG13 -0.94 0.11 0.05 -0.04 0.97 0.14 3h6eA1 VAL 58 HG23 -0.08 -0.01 -0.13 -0.04 0.95 0.68 3h6eA1 LEU 59 H -0.18 0.24 -0.60 -0.55 8.37 7.28 3h6eA1 LEU 59 HA 0.13 0.00 0.37 -0.75 4.35 4.10 3h6eA1 LEU 59 HB2 -0.05 0.08 0.06 -0.04 1.64 1.70 3h6eA1 LEU 59 HB3 0.00 -0.01 -0.09 -0.04 1.64 1.50 3h6eA1 LEU 59 HG -0.10 0.20 0.07 -0.04 1.64 1.77 3h6eA1 LEU 59 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.79 3h6eA1 LEU 59 HD23 0.00 -0.04 -0.09 -0.04 0.89 0.73 3h6eA1 SER 60 H -0.09 0.36 -0.39 -0.55 8.46 7.80 3h6eA1 SER 60 HA -0.03 0.27 0.51 -0.75 4.49 4.49 3h6eA1 SER 60 HB2 -0.08 0.15 0.21 -0.04 3.95 4.20 3h6eA1 SER 60 HB3 -0.05 -0.14 0.06 -0.04 3.93 3.76 3h6eA1 ARG 61 H -0.23 0.28 -0.46 -0.55 8.46 7.50 3h6eA1 ARG 61 HA -0.17 -0.02 0.33 -0.75 4.34 3.73 3h6eA1 ARG 61 HB2 -0.81 0.22 0.07 -0.04 1.90 1.34 3h6eA1 ARG 61 HB3 -0.42 -0.10 0.05 -0.04 1.80 1.29 3h6eA1 ARG 61 HG2 -0.17 -0.04 -0.02 -0.04 1.67 1.40 3h6eA1 ARG 61 HG3 -0.25 0.10 0.01 -0.04 1.67 1.50 3h6eA1 ARG 61 HD2 -0.25 -0.01 0.01 -0.04 3.22 2.93 3h6eA1 ARG 61 HD3 -0.18 -0.04 0.00 -0.04 3.22 2.96 3h6eA1 TYR 62 H -0.10 0.45 -0.47 -0.55 8.29 7.62 3h6eA1 TYR 62 HA 0.16 0.07 0.75 -0.75 4.56 4.78 3h6eA1 TYR 62 HB2 -0.05 0.12 0.08 -0.04 3.06 3.17 3h6eA1 TYR 62 HB3 -0.18 -0.06 0.12 -0.04 2.98 2.82 3h6eA1 TYR 62 HD2 -0.25 0.03 -0.06 -0.04 7.15 6.82 3h6eA1 TYR 62 HE2 -0.15 -0.08 -0.21 -0.04 6.85 6.38 3h6eA1 ALA 63 H 0.06 0.31 -0.40 -0.55 8.40 7.82 3h6eA1 ALA 63 HA 0.08 0.15 0.46 -0.75 4.34 4.27 3h6eA1 ALA 63 HB3 0.01 0.09 0.13 -0.04 1.41 1.61 3h6eA1 ASP 64 H 0.09 0.10 -0.14 -0.55 8.40 7.90 3h6eA1 ASP 64 HA -0.04 0.12 0.55 -0.75 4.63 4.51 3h6eA1 ASP 64 HB2 -0.16 0.02 0.06 -0.04 2.71 2.58 3h6eA1 ASP 64 HB3 -0.20 -0.04 0.07 -0.04 2.70 2.49 3h6eA1 HIS 65 H 0.22 0.24 -0.56 -0.55 8.41 7.77 3h6eA1 HIS 65 HA 0.02 0.13 0.65 -0.75 4.63 4.68 3h6eA1 HIS 65 HB2 0.06 0.15 0.02 -0.04 3.26 3.45 3h6eA1 HIS 65 HB3 0.03 0.03 -0.03 -0.04 3.20 3.19 3h6eA1 HIS 65 HD2 0.03 -0.00 -0.05 -0.04 6.97 6.90 3h6eA1 HIS 65 HE1 0.07 0.05 -0.01 -0.04 7.75 7.82 3h6eA1 PRO 66 HA 0.03 0.10 0.44 -0.51 4.44 4.50 3h6eA1 PRO 66 HB2 0.04 -0.01 0.26 -0.04 2.28 2.53 3h6eA1 PRO 66 HB3 0.02 -0.01 0.13 -0.04 2.02 2.13 3h6eA1 PRO 66 HG2 0.04 -0.03 0.11 -0.04 2.03 2.11 3h6eA1 PRO 66 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 3h6eA1 PRO 66 HD2 0.12 0.11 0.13 -0.04 3.68 3.99 3h6eA1 PRO 66 HD3 0.04 0.15 0.26 -0.04 3.65 4.07 3h6eA1 VAL 67 H 0.06 0.55 0.08 -0.55 8.24 8.38 3h6eA1 VAL 67 HA 0.02 0.17 0.52 -0.75 4.13 4.09 3h6eA1 VAL 67 HB 0.03 -0.03 0.12 -0.04 2.12 2.21 3h6eA1 VAL 67 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 3h6eA1 VAL 67 HG23 0.05 0.06 -0.08 -0.04 0.95 0.93 3h6eA1 THR 68 H 0.00 0.20 0.28 -0.55 8.28 8.21 3h6eA1 THR 68 HA -0.00 0.18 0.92 -0.75 4.39 4.73 3h6eA1 THR 68 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 3h6eA1 THR 68 HG23 0.00 0.04 -0.18 -0.04 1.22 1.05 3h6eA1 THR 69 H -0.02 0.15 0.17 -0.55 8.28 8.04 3h6eA1 THR 69 HA -0.03 0.25 0.81 -0.75 4.39 4.67 3h6eA1 THR 69 HB -0.04 -0.09 0.00 -0.04 4.32 4.15 3h6eA1 THR 69 HG23 -0.05 0.01 -0.18 -0.04 1.22 0.95 3h6eA1 ILE 70 H -0.03 0.83 0.35 -0.55 8.25 8.84 3h6eA1 ILE 70 HA -0.05 0.22 0.98 -0.75 4.18 4.57 3h6eA1 ILE 70 HB -0.02 -0.02 0.04 -0.04 1.89 1.85 3h6eA1 ILE 70 HG12 -0.03 0.04 -0.06 -0.04 1.49 1.39 3h6eA1 ILE 70 HG13 -0.02 -0.09 -0.36 -0.04 1.21 0.70 3h6eA1 ILE 70 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 3h6eA1 ILE 70 HD13 -0.01 0.00 -0.15 -0.04 0.88 0.68 3h6eA1 VAL 71 H -0.06 0.56 0.27 -0.55 8.24 8.46 3h6eA1 VAL 71 HA -0.05 0.20 0.96 -0.75 4.13 4.49 3h6eA1 VAL 71 HB -0.09 0.07 -0.04 -0.04 2.12 2.03 3h6eA1 VAL 71 HG13 -0.14 -0.02 -0.16 -0.04 0.97 0.62 3h6eA1 VAL 71 HG23 -0.10 -0.02 -0.20 -0.04 0.95 0.59 3h6eA1 PRO 72 HA -0.03 0.06 0.63 -0.51 4.44 4.59 3h6eA1 PRO 72 HB2 0.03 0.05 -0.05 -0.04 2.28 2.27 3h6eA1 PRO 72 HB3 0.06 -0.03 0.01 -0.04 2.02 2.02 3h6eA1 PRO 72 HG2 0.02 0.27 -0.04 -0.04 2.03 2.24 3h6eA1 PRO 72 HG3 0.02 -0.01 -0.08 -0.04 2.03 1.92 3h6eA1 PRO 72 HD2 -0.02 0.01 -0.12 -0.04 3.68 3.50 3h6eA1 PRO 72 HD3 -0.02 0.14 0.20 -0.04 3.65 3.93 3h6eA1 VAL 73 H -0.04 0.71 0.44 -0.55 8.24 8.80 3h6eA1 VAL 73 HA 0.00 0.17 0.89 -0.75 4.13 4.44 3h6eA1 VAL 73 HB -0.00 -0.03 0.09 -0.04 2.12 2.13 3h6eA1 VAL 73 HG13 0.01 -0.03 -0.27 -0.04 0.97 0.63 3h6eA1 VAL 73 HG23 -0.05 0.01 -0.29 -0.04 0.95 0.58 3h6eA1 GLY 74 H 0.08 0.57 0.30 -0.55 8.43 8.84 3h6eA1 GLY 74 HA2 0.23 0.25 0.89 -0.51 4.01 4.88 3h6eA1 GLY 74 HA3 0.18 -0.00 0.25 -0.51 4.01 3.92 3h6eA1 HIS 75 H 0.55 0.43 0.13 -0.55 8.41 8.96 3h6eA1 HIS 75 HA 0.19 -0.11 0.67 -0.75 4.63 4.62 3h6eA1 HIS 75 HB2 0.25 -0.01 0.17 -0.04 3.26 3.63 3h6eA1 HIS 75 HB3 0.23 -0.18 0.19 -0.04 3.20 3.40 3h6eA1 HIS 75 HD2 0.36 0.36 -0.11 -0.04 6.97 7.54 3h6eA1 HIS 75 HE1 -0.08 0.05 -0.16 -0.04 7.75 7.52 3h6eA1 GLY 76 H 0.63 0.04 0.19 -0.55 8.43 8.75 3h6eA1 GLY 76 HA2 0.04 0.08 0.63 -0.51 4.01 4.25 3h6eA1 GLY 76 HA3 -0.16 0.09 0.43 -0.51 4.01 3.86 3h6eA1 ALA 77 H -0.11 0.22 0.22 -0.55 8.40 8.18 3h6eA1 ALA 77 HA 0.01 0.08 0.32 -0.75 4.34 3.99 3h6eA1 ALA 77 HB3 -0.13 0.10 0.05 -0.04 1.41 1.40 3h6eA1 GLY 78 H 0.05 0.02 -0.25 -0.55 8.43 7.70 3h6eA1 GLY 78 HA2 0.01 0.25 0.85 -0.51 4.01 4.61 3h6eA1 GLY 78 HA3 -0.14 0.01 0.22 -0.51 4.01 3.60 3h6eA1 ILE 79 H 0.00 0.31 0.14 -0.55 8.25 8.16 3h6eA1 ILE 79 HA 0.06 0.11 0.90 -0.75 4.18 4.49 3h6eA1 ILE 79 HB 0.04 -0.04 -0.20 -0.04 1.89 1.65 3h6eA1 ILE 79 HG12 -0.11 0.03 -0.15 -0.04 1.49 1.21 3h6eA1 ILE 79 HG13 -0.14 0.13 -0.22 -0.04 1.21 0.94 3h6eA1 ILE 79 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 3h6eA1 ILE 79 HD13 0.03 -0.01 -0.19 -0.04 0.88 0.67 3h6eA1 ALA 80 H -0.07 0.54 0.20 -0.55 8.40 8.52 3h6eA1 ALA 80 HA -0.20 0.15 0.98 -0.75 4.34 4.52 3h6eA1 ALA 80 HB3 -0.25 0.02 -0.05 -0.04 1.41 1.09 3h6eA1 ALA 81 H -0.47 0.19 0.17 -0.55 8.40 7.75 3h6eA1 ALA 81 HA -0.35 0.45 1.02 -0.75 4.34 4.71 3h6eA1 ALA 81 HB3 -0.48 0.01 -0.07 -0.04 1.41 0.83 3h6eA1 LEU 82 H -0.32 0.62 0.27 -0.55 8.37 8.39 3h6eA1 LEU 82 HA -0.32 0.22 1.01 -0.75 4.35 4.51 3h6eA1 LEU 82 HB2 -0.31 -0.03 0.11 -0.04 1.64 1.37 3h6eA1 LEU 82 HB3 -0.33 -0.03 -0.22 -0.04 1.64 1.01 3h6eA1 LEU 82 HG -0.53 0.08 -0.26 -0.04 1.64 0.88 3h6eA1 LEU 82 HD13 -1.16 0.01 -0.20 -0.04 0.93 -0.47 3h6eA1 LEU 82 HD23 -0.81 0.00 -0.42 -0.04 0.89 -0.38 3h6eA1 THR 83 H -0.18 0.41 0.17 -0.55 8.28 8.14 3h6eA1 THR 83 HA -0.10 0.26 0.94 -0.75 4.39 4.74 3h6eA1 THR 83 HB -0.08 -0.00 0.07 -0.04 4.32 4.26 3h6eA1 THR 83 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 3h6eA1 ASP 84 H -0.04 0.29 0.14 -0.55 8.40 8.24 3h6eA1 ASP 84 HA -0.01 0.05 0.33 -0.75 4.63 4.24 3h6eA1 ASP 84 HB2 -0.01 0.10 -0.20 -0.04 2.71 2.56 3h6eA1 ASP 84 HB3 0.00 -0.01 0.22 -0.04 2.70 2.87 3h6eA1 GLY 85 H -0.02 0.12 -0.36 -0.55 8.43 7.62 3h6eA1 GLY 85 HA2 0.12 0.02 0.19 -0.51 4.01 3.83 3h6eA1 GLY 85 HA3 0.11 0.07 0.24 -0.51 4.01 3.91 3h6eA1 ARG 86 H 0.01 0.34 -0.48 -0.55 8.46 7.78 3h6eA1 ARG 86 HA 0.39 0.15 0.64 -0.75 4.34 4.77 3h6eA1 ARG 86 HB2 0.14 -0.08 0.07 -0.04 1.90 1.99 3h6eA1 ARG 86 HB3 0.10 0.05 -0.17 -0.04 1.80 1.75 3h6eA1 ARG 86 HG2 0.02 0.10 -0.10 -0.04 1.67 1.65 3h6eA1 ARG 86 HG3 -0.00 -0.04 -0.49 -0.04 1.67 1.10 3h6eA1 ARG 86 HD2 0.04 0.08 -0.11 -0.04 3.22 3.20 3h6eA1 ARG 86 HD3 0.05 -0.06 -0.06 -0.04 3.22 3.11 3h6eA1 LEU 87 H 0.22 0.12 0.06 -0.55 8.37 8.22 3h6eA1 LEU 87 HA -0.24 0.12 0.50 -0.75 4.35 3.98 3h6eA1 LEU 87 HB2 0.18 0.01 0.06 -0.04 1.64 1.85 3h6eA1 LEU 87 HB3 0.10 -0.03 0.09 -0.04 1.64 1.76 3h6eA1 LEU 87 HG -0.16 -0.10 -0.31 -0.04 1.64 1.02 3h6eA1 LEU 87 HD13 -0.41 0.08 0.05 -0.04 0.93 0.61 3h6eA1 LEU 87 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 3h6eA1 ALA 88 H -0.39 0.75 0.52 -0.55 8.40 8.73 3h6eA1 ALA 88 HA -0.17 0.04 0.41 -0.75 4.34 3.87 3h6eA1 ALA 88 HB3 -0.55 -0.03 0.02 -0.04 1.41 0.81 3h6eA1 PHE 89 H -0.49 0.21 -0.08 -0.55 8.34 7.43 3h6eA1 PHE 89 HA -0.07 0.06 0.33 -0.75 4.62 4.19 3h6eA1 PHE 89 HB2 -0.13 0.03 0.06 -0.04 3.15 3.08 3h6eA1 PHE 89 HB3 -0.17 0.19 0.11 -0.04 3.06 3.14 3h6eA1 PHE 89 HD2 -0.25 0.17 -0.51 -0.04 7.28 6.64 3h6eA1 PHE 89 HE2 -0.20 -0.02 -0.11 -0.04 7.38 7.00 3h6eA1 PHE 89 HZ -0.14 0.01 -0.12 -0.04 7.32 7.03 3h6eA1 PRO 90 HA 0.02 0.02 0.62 -0.51 4.44 4.59 3h6eA1 PRO 90 HB2 0.04 0.02 0.05 -0.04 2.28 2.34 3h6eA1 PRO 90 HB3 0.06 0.10 0.23 -0.04 2.02 2.37 3h6eA1 PRO 90 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 3h6eA1 PRO 90 HG3 0.08 -0.04 0.11 -0.04 2.03 2.13 3h6eA1 PRO 90 HD2 0.09 0.12 0.18 -0.04 3.68 4.03 3h6eA1 PRO 90 HD3 0.09 0.12 0.16 -0.04 3.65 3.99 3h6eA1 PRO 91 HA 0.12 0.09 0.52 -0.51 4.44 4.66 3h6eA1 PRO 91 HB2 -0.21 -0.08 0.02 -0.04 2.28 1.96 3h6eA1 PRO 91 HB3 -0.06 0.35 0.21 -0.04 2.02 2.48 3h6eA1 PRO 91 HG2 0.01 -0.04 0.01 -0.04 2.03 1.97 3h6eA1 PRO 91 HG3 -0.14 0.05 0.13 -0.04 2.03 2.03 3h6eA1 PRO 91 HD2 -0.03 0.04 0.24 -0.04 3.68 3.89 3h6eA1 PRO 91 HD3 -0.11 0.14 0.32 -0.04 3.65 3.96 3h6eA1 LEU 92 H 0.02 0.12 0.19 -0.55 8.37 8.16 3h6eA1 LEU 92 HA -0.03 0.15 0.59 -0.75 4.35 4.32 3h6eA1 LEU 92 HB2 0.05 -0.05 0.09 -0.04 1.64 1.69 3h6eA1 LEU 92 HB3 0.08 0.12 -0.01 -0.04 1.64 1.79 3h6eA1 LEU 92 HG -0.04 0.01 0.02 -0.04 1.64 1.59 3h6eA1 LEU 92 HD13 -0.12 0.01 -0.01 -0.04 0.93 0.77 3h6eA1 LEU 92 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.94 3h6eA1 ASP 93 H -0.03 0.74 0.28 -0.55 8.40 8.84 3h6eA1 ASP 93 HA -0.17 0.07 0.57 -0.75 4.63 4.36 3h6eA1 ASP 93 HB2 -0.09 -0.00 -0.40 -0.04 2.71 2.17 3h6eA1 ASP 93 HB3 -0.05 -0.03 -0.01 -0.04 2.70 2.57 3h6eA1 TYR 94 H -0.19 0.20 0.12 -0.55 8.29 7.86 3h6eA1 TYR 94 HA 0.04 0.15 0.31 -0.75 4.56 4.30 3h6eA1 TYR 94 HB2 0.06 -0.02 -0.28 -0.04 3.06 2.78 3h6eA1 TYR 94 HB3 0.05 0.43 0.14 -0.04 2.98 3.56 3h6eA1 TYR 94 HD2 0.09 0.11 -0.31 -0.04 7.15 7.00 3h6eA1 TYR 94 HE2 0.00 -0.04 -0.07 -0.04 6.85 6.69 3h6eA1 GLU 95 H -0.21 -0.02 -0.48 -0.55 8.60 7.35 3h6eA1 GLU 95 HA 0.14 0.15 0.59 -0.75 4.29 4.41 3h6eA1 GLU 95 HB2 -0.11 -0.03 -0.05 -0.04 2.09 1.86 3h6eA1 GLU 95 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 3h6eA1 GLU 95 HG2 0.13 0.05 -0.11 -0.04 2.34 2.37 3h6eA1 GLU 95 HG3 -0.38 -0.04 -0.06 -0.04 2.34 1.82 3h6eA1 GLN 96 H 0.03 0.51 -0.33 -0.55 8.47 8.13 3h6eA1 GLN 96 HA 0.04 -0.07 0.55 -0.75 4.36 4.12 3h6eA1 GLN 96 HB2 0.06 -0.16 0.23 -0.04 2.15 2.24 3h6eA1 GLN 96 HB3 0.11 0.26 0.19 -0.04 2.02 2.54 3h6eA1 GLN 96 HG2 0.26 -0.06 0.05 -0.04 2.40 2.62 3h6eA1 GLN 96 HG3 0.24 0.30 -0.29 -0.04 2.39 2.59 3h6eA1 GLN 96 HE21 0.11 -0.06 0.06 -0.04 6.97 7.05 3h6eA1 GLN 96 HE22 0.17 0.44 0.04 -0.04 7.69 8.30 3h6eA1 SER 97 H 0.03 0.03 0.21 -0.55 8.46 8.18 3h6eA1 SER 97 HA -0.03 0.03 0.43 -0.75 4.49 4.16 3h6eA1 SER 97 HB2 -0.01 0.01 0.14 -0.04 3.95 4.06 3h6eA1 SER 97 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.90 3h6eA1 ILE 98 H -0.15 0.14 0.18 -0.55 8.25 7.87 3h6eA1 ILE 98 HA -1.01 0.21 0.86 -0.75 4.18 3.49 3h6eA1 ILE 98 HB -0.21 -0.04 0.07 -0.04 1.89 1.67 3h6eA1 ILE 98 HG12 -0.20 0.09 -0.27 -0.04 1.49 1.06 3h6eA1 ILE 98 HG13 -0.08 -0.09 -0.28 -0.04 1.21 0.72 3h6eA1 ILE 98 HG23 -0.62 0.03 -0.05 -0.04 0.93 0.25 3h6eA1 ILE 98 HD13 0.05 0.02 -0.24 -0.04 0.88 0.67 3h6eA1 PRO 99 HA -0.17 -0.01 0.40 -0.51 4.44 4.15 3h6eA1 PRO 99 HB2 -0.19 -0.08 0.05 -0.04 2.28 2.01 3h6eA1 PRO 99 HB3 -0.09 0.01 0.08 -0.04 2.02 1.98 3h6eA1 PRO 99 HG2 -0.16 0.08 0.07 -0.04 2.03 1.97 3h6eA1 PRO 99 HG3 -0.15 0.05 0.05 -0.04 2.03 1.94 3h6eA1 PRO 99 HD2 -1.92 0.13 0.18 -0.04 3.68 2.03 3h6eA1 PRO 99 HD3 -1.34 0.24 0.13 -0.04 3.65 2.63 3h6eA1 GLU 100 H -0.07 0.09 0.20 -0.55 8.60 8.27 3h6eA1 GLU 100 HA -0.05 0.15 0.40 -0.75 4.29 4.03 3h6eA1 GLU 100 HB2 -0.03 -0.02 0.21 -0.04 2.09 2.21 3h6eA1 GLU 100 HB3 -0.02 -0.08 0.15 -0.04 1.99 2.00 3h6eA1 GLU 100 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.26 3h6eA1 GLU 100 HG3 -0.02 0.05 0.08 -0.04 2.34 2.41 3h6eA1 ALA 101 H -0.01 0.02 -0.05 -0.55 8.40 7.81 3h6eA1 ALA 101 HA 0.03 0.08 0.34 -0.75 4.34 4.03 3h6eA1 ALA 101 HB3 0.04 -0.00 0.04 -0.04 1.41 1.44 3h6eA1 VAL 102 H -0.00 0.02 -0.45 -0.55 8.24 7.26 3h6eA1 VAL 102 HA 0.27 0.06 0.27 -0.75 4.13 3.97 3h6eA1 VAL 102 HB -0.17 0.14 0.06 -0.04 2.12 2.11 3h6eA1 VAL 102 HG13 0.33 0.01 0.02 -0.04 0.97 1.29 3h6eA1 VAL 102 HG23 0.14 -0.02 -0.02 -0.04 0.95 1.00 3h6eA1 ALA 104 HA -0.04 -0.08 0.30 -0.75 4.34 3.77 3h6eA1 ALA 104 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 3h6eA1 ASP 105 H 0.06 0.52 -0.57 -0.55 8.40 7.86 3h6eA1 ASP 105 HA 0.03 -0.02 0.41 -0.75 4.63 4.31 3h6eA1 ASP 105 HB2 0.41 0.16 0.12 -0.04 2.71 3.35 3h6eA1 ASP 105 HB3 0.49 -0.05 -0.02 -0.04 2.70 3.08 3h6eA1 TYR 106 H -0.26 0.45 0.27 -0.55 8.29 8.20 3h6eA1 TYR 106 HA -1.85 0.07 0.45 -0.75 4.56 2.48 3h6eA1 TYR 106 HB2 -1.80 0.07 0.07 -0.04 3.06 1.36 3h6eA1 TYR 106 HB3 -0.48 0.01 0.01 -0.04 2.98 2.48 3h6eA1 TYR 106 HD2 -0.51 0.03 -0.12 -0.04 7.15 6.52 3h6eA1 TYR 106 HE2 0.20 0.00 -0.14 -0.04 6.85 6.87 3h6eA1 ARG 107 H -0.18 0.16 -0.19 -0.55 8.46 7.69 3h6eA1 ARG 107 HA -0.32 -0.01 0.28 -0.75 4.34 3.53 3h6eA1 ARG 107 HB2 -0.10 0.12 0.13 -0.04 1.90 2.01 3h6eA1 ARG 107 HB3 -0.10 -0.02 -0.00 -0.04 1.80 1.63 3h6eA1 ARG 107 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.61 3h6eA1 ARG 107 HG3 -0.03 0.01 0.02 -0.04 1.67 1.63 3h6eA1 ARG 107 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.14 3h6eA1 ARG 107 HD3 -0.08 -0.02 0.03 -0.04 3.22 3.11 3h6eA1 SER 108 H -0.23 0.42 -0.53 -0.55 8.46 7.58 3h6eA1 SER 108 HA -0.12 0.06 0.47 -0.75 4.49 4.15 3h6eA1 SER 108 HB2 -0.07 -0.08 0.14 -0.04 3.95 3.90 3h6eA1 SER 108 HB3 -0.07 -0.05 0.04 -0.04 3.93 3.81 3h6eA1 GLN 109 H -0.38 0.46 -0.36 -0.55 8.47 7.64 3h6eA1 GLN 109 HA -0.13 0.13 0.85 -0.75 4.36 4.46 3h6eA1 GLN 109 HB2 -0.09 -0.04 -0.03 -0.04 2.15 1.95 3h6eA1 GLN 109 HB3 -0.38 0.15 0.07 -0.04 2.02 1.83 3h6eA1 GLN 109 HG2 -0.08 -0.04 0.13 -0.04 2.40 2.36 3h6eA1 GLN 109 HG3 0.06 -0.05 -0.00 -0.04 2.39 2.36 3h6eA1 GLN 109 HE21 -0.51 -0.12 -0.16 -0.04 6.97 6.14 3h6eA1 GLN 109 HE22 -0.63 0.29 -0.12 -0.04 7.69 7.19 3h6eA1 ARG 110 H -0.33 0.17 -0.10 -0.55 8.46 7.65 3h6eA1 ARG 110 HA -0.23 0.01 0.47 -0.75 4.34 3.83 3h6eA1 ARG 110 HB2 -0.21 0.09 0.08 -0.04 1.90 1.82 3h6eA1 ARG 110 HB3 -0.13 0.02 0.07 -0.04 1.80 1.72 3h6eA1 ARG 110 HG2 -0.51 -0.07 -0.03 -0.04 1.67 1.02 3h6eA1 ARG 110 HG3 -0.94 0.16 -0.06 -0.04 1.67 0.80 3h6eA1 ARG 110 HD2 -0.37 -0.07 -0.12 -0.04 3.22 2.62 3h6eA1 ARG 110 HD3 -0.21 0.08 0.04 -0.04 3.22 3.08 3h6eA1 ASP 111 H -0.05 0.05 0.15 -0.55 8.40 8.01 3h6eA1 ASP 111 HA -0.04 0.13 0.57 -0.75 4.63 4.54 3h6eA1 ASP 111 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.75 3h6eA1 ASP 111 HB3 -0.02 0.01 0.12 -0.04 2.70 2.77 3h6eA1 PRO 112 HA 0.03 0.16 0.52 -0.51 4.44 4.64 3h6eA1 PRO 112 HB2 0.01 -0.17 0.08 -0.04 2.28 2.15 3h6eA1 PRO 112 HB3 0.02 0.09 0.15 -0.04 2.02 2.24 3h6eA1 PRO 112 HG2 -0.01 0.04 0.11 -0.04 2.03 2.12 3h6eA1 PRO 112 HG3 -0.01 0.12 0.11 -0.04 2.03 2.21 3h6eA1 PRO 112 HD2 -0.03 0.03 0.24 -0.04 3.68 3.88 3h6eA1 PRO 112 HD3 -0.03 0.19 0.26 -0.04 3.65 4.03 3h6eA1 PHE 113 H 0.17 0.21 0.21 -0.55 8.34 8.38 3h6eA1 PHE 113 HA 0.00 0.09 0.40 -0.75 4.62 4.36 3h6eA1 PHE 113 HB2 -0.01 0.06 0.12 -0.04 3.15 3.29 3h6eA1 PHE 113 HB3 -0.01 0.00 0.12 -0.04 3.06 3.14 3h6eA1 PHE 113 HD2 0.00 0.06 -0.30 -0.04 7.28 7.00 3h6eA1 PHE 113 HE2 0.01 0.17 -0.21 -0.04 7.38 7.32 3h6eA1 PHE 113 HZ 0.02 0.06 -0.35 -0.04 7.32 7.01 3h6eA1 ALA 114 H 0.06 0.01 -0.43 -0.55 8.40 7.49 3h6eA1 ALA 114 HA -0.07 0.22 0.46 -0.75 4.34 4.19 3h6eA1 ALA 114 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 3h6eA1 ARG 115 H -0.07 0.32 -0.17 -0.55 8.46 7.99 3h6eA1 ARG 115 HA -0.09 0.12 0.82 -0.75 4.34 4.43 3h6eA1 ARG 115 HB2 -0.05 0.07 0.14 -0.04 1.90 2.02 3h6eA1 ARG 115 HB3 -0.08 0.00 0.01 -0.04 1.80 1.69 3h6eA1 ARG 115 HG2 -0.05 -0.05 -0.02 -0.04 1.67 1.52 3h6eA1 ARG 115 HG3 -0.05 -0.00 0.05 -0.04 1.67 1.63 3h6eA1 ARG 115 HD2 -0.08 0.02 0.11 -0.04 3.22 3.23 3h6eA1 ARG 115 HD3 -0.06 -0.00 0.01 -0.04 3.22 3.13 3h6eA1 THR 116 H -0.15 0.14 -0.10 -0.55 8.28 7.63 3h6eA1 THR 116 HA -0.08 0.38 0.79 -0.75 4.39 4.72 3h6eA1 THR 116 HB 0.02 -0.10 0.10 -0.04 4.32 4.30 3h6eA1 THR 116 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 3h6eA1 GLY 117 H -0.56 0.53 0.12 -0.55 8.43 7.97 3h6eA1 GLY 117 HA2 -1.22 0.11 0.33 -0.51 4.01 2.72 3h6eA1 GLY 117 HA3 -0.28 0.07 0.55 -0.51 4.01 3.84 3h6eA1 SER 118 H -0.08 -0.05 -0.54 -0.55 8.46 7.24 3h6eA1 SER 118 HA 0.16 0.21 0.91 -0.75 4.49 5.02 3h6eA1 SER 118 HB2 0.11 0.00 0.02 -0.04 3.95 4.04 3h6eA1 SER 118 HB3 0.10 -0.01 0.09 -0.04 3.93 4.07 3h6eA1 PRO 119 HA 0.19 0.02 0.54 -0.51 4.44 4.68 3h6eA1 PRO 119 HB2 -0.00 0.09 -0.13 -0.04 2.28 2.19 3h6eA1 PRO 119 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 3h6eA1 PRO 119 HG2 0.05 0.02 0.01 -0.04 2.03 2.06 3h6eA1 PRO 119 HG3 0.28 0.21 0.09 -0.04 2.03 2.58 3h6eA1 PRO 119 HD2 0.11 0.06 0.18 -0.04 3.68 3.98 3h6eA1 PRO 119 HD3 0.23 0.31 0.37 -0.04 3.65 4.51 3h6eA1 ALA 120 H 0.02 0.09 0.13 -0.55 8.40 8.09 3h6eA1 ALA 120 HA 0.05 0.02 0.50 -0.75 4.34 4.16 3h6eA1 ALA 120 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3h6eA1 LEU 121 H 0.05 0.15 0.19 -0.55 8.37 8.21 3h6eA1 LEU 121 HA -0.01 0.21 0.86 -0.75 4.35 4.66 3h6eA1 LEU 121 HB2 -0.03 -0.08 -0.06 -0.04 1.64 1.43 3h6eA1 LEU 121 HB3 -0.07 -0.00 0.01 -0.04 1.64 1.54 3h6eA1 LEU 121 HG -0.09 0.14 -0.50 -0.04 1.64 1.15 3h6eA1 LEU 121 HD13 -0.58 -0.00 -0.10 -0.04 0.93 0.21 3h6eA1 LEU 121 HD23 -0.12 0.02 -0.06 -0.04 0.89 0.69 3h6eA1 PRO 122 HA 0.03 0.08 0.43 -0.51 4.44 4.47 3h6eA1 PRO 122 HB2 0.07 -0.00 -0.03 -0.04 2.28 2.27 3h6eA1 PRO 122 HB3 0.05 0.01 0.10 -0.04 2.02 2.13 3h6eA1 PRO 122 HG2 0.11 0.04 0.06 -0.04 2.03 2.19 3h6eA1 PRO 122 HG3 0.06 0.07 0.05 -0.04 2.03 2.17 3h6eA1 PRO 122 HD2 0.04 0.07 0.16 -0.04 3.68 3.92 3h6eA1 PRO 122 HD3 0.03 0.23 0.22 -0.04 3.65 4.09 3h6eA1 ASP 123 H 0.01 0.07 0.15 -0.55 8.40 8.09 3h6eA1 ASP 123 HA -0.00 -0.06 0.35 -0.75 4.63 4.17 3h6eA1 ASP 123 HB2 0.10 0.09 0.03 -0.04 2.71 2.89 3h6eA1 ASP 123 HB3 0.07 0.32 -0.16 -0.04 2.70 2.89 3h6eA1 GLY 124 H 0.13 0.64 0.29 -0.55 8.43 8.94 3h6eA1 GLY 124 HA2 0.10 0.10 0.64 -0.51 4.01 4.35 3h6eA1 GLY 124 HA3 0.15 -0.05 0.35 -0.51 4.01 3.96 3h6eA1 LEU 125 H 0.07 0.47 -0.13 -0.55 8.37 8.24 3h6eA1 LEU 125 HA -0.10 -0.05 0.34 -0.75 4.35 3.78 3h6eA1 LEU 125 HB2 -0.02 0.09 -0.04 -0.04 1.64 1.62 3h6eA1 LEU 125 HB3 -0.13 -0.01 -0.02 -0.04 1.64 1.44 3h6eA1 LEU 125 HG 0.03 0.05 0.00 -0.04 1.64 1.68 3h6eA1 LEU 125 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 3h6eA1 LEU 125 HD23 -0.41 -0.03 -0.05 -0.04 0.89 0.36 3h6eA1 ASN 126 H 0.09 0.17 -0.30 -0.55 8.53 7.94 3h6eA1 ASN 126 HA 0.18 0.43 1.01 -0.75 4.76 5.63 3h6eA1 ASN 126 HB2 0.16 -0.00 0.08 -0.04 2.88 3.08 3h6eA1 ASN 126 HB3 0.23 -0.11 -0.08 -0.04 2.79 2.78 3h6eA1 ASN 126 HD21 0.12 0.31 -0.05 -0.04 7.03 7.37 3h6eA1 ASN 126 HD22 0.21 0.45 0.03 -0.04 7.74 8.39 3h6eA1 ILE 127 H 0.10 0.20 0.22 -0.55 8.25 8.22 3h6eA1 ILE 127 HA 0.06 0.14 0.37 -0.75 4.18 3.99 3h6eA1 ILE 127 HB 0.10 0.00 0.16 -0.04 1.89 2.11 3h6eA1 ILE 127 HG12 0.06 -0.01 -0.23 -0.04 1.49 1.27 3h6eA1 ILE 127 HG13 0.04 0.09 -0.00 -0.04 1.21 1.30 3h6eA1 ILE 127 HG23 0.08 -0.00 -0.20 -0.04 0.93 0.76 3h6eA1 ILE 127 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.80 3h6eA1 GLY 128 H 0.20 0.45 -0.07 -0.55 8.43 8.45 3h6eA1 GLY 128 HA2 0.16 0.02 0.33 -0.51 4.01 4.00 3h6eA1 GLY 128 HA3 0.47 0.11 0.23 -0.51 4.01 4.31 3h6eA1 SER 129 H -0.03 0.21 -0.39 -0.55 8.46 7.70 3h6eA1 SER 129 HA -0.79 0.00 0.36 -0.75 4.49 3.31 3h6eA1 SER 129 HB2 0.01 0.21 0.10 -0.04 3.95 4.23 3h6eA1 SER 129 HB3 -0.04 -0.01 0.00 -0.04 3.93 3.84 3h6eA1 GLN 130 H 0.02 0.35 -0.21 -0.55 8.47 8.08 3h6eA1 GLN 130 HA 0.21 0.01 0.43 -0.75 4.36 4.27 3h6eA1 GLN 130 HB2 0.01 0.11 0.15 -0.04 2.15 2.38 3h6eA1 GLN 130 HB3 0.06 -0.08 -0.00 -0.04 2.02 1.95 3h6eA1 GLN 130 HG2 0.14 -0.04 0.01 -0.04 2.40 2.46 3h6eA1 GLN 130 HG3 0.08 0.19 0.10 -0.04 2.39 2.72 3h6eA1 GLN 130 HE21 0.11 0.15 0.01 -0.04 6.97 7.20 3h6eA1 GLN 130 HE22 0.12 0.44 0.05 -0.04 7.69 8.26 3h6eA1 LEU 131 H -0.17 0.55 -0.06 -0.55 8.37 8.15 3h6eA1 LEU 131 HA -0.28 -0.01 0.31 -0.75 4.35 3.62 3h6eA1 LEU 131 HB2 -0.89 0.05 0.10 -0.04 1.64 0.87 3h6eA1 LEU 131 HB3 -2.17 0.03 -0.12 -0.04 1.64 -0.66 3h6eA1 LEU 131 HG -1.00 0.05 -0.09 -0.04 1.64 0.55 3h6eA1 LEU 131 HD13 -0.27 -0.00 -0.13 -0.04 0.93 0.49 3h6eA1 LEU 131 HD23 -0.41 -0.02 -0.16 -0.04 0.89 0.26 3h6eA1 TRP 132 H 0.18 0.78 -0.14 -0.55 7.97 8.23 3h6eA1 TRP 132 HA 0.56 0.01 0.31 -0.75 4.62 4.74 3h6eA1 TRP 132 HB2 0.08 0.03 0.06 -0.04 3.23 3.37 3h6eA1 TRP 132 HB3 -0.09 0.10 0.14 -0.04 3.23 3.35 3h6eA1 TRP 132 HD1 0.15 -0.03 -0.13 -0.04 7.22 7.16 3h6eA1 TRP 132 HE1 0.15 -0.01 -0.02 -0.04 10.20 10.28 3h6eA1 TRP 132 HE3 0.41 -0.00 -0.04 -0.04 7.59 7.91 3h6eA1 TRP 132 HZ2 0.11 -0.04 -0.16 -0.04 7.44 7.30 3h6eA1 TRP 132 HZ3 -0.00 -0.01 -0.06 -0.04 7.13 7.02 3h6eA1 TRP 132 HH2 0.05 -0.01 -0.07 -0.04 7.19 7.12 3h6eA1 TRP 133 H 0.44 0.56 -0.15 -0.55 7.97 8.27 3h6eA1 TRP 133 HA 0.06 -0.02 0.45 -0.75 4.62 4.35 3h6eA1 TRP 133 HB2 0.10 0.09 0.16 -0.04 3.23 3.54 3h6eA1 TRP 133 HB3 0.01 0.09 0.19 -0.04 3.23 3.48 3h6eA1 TRP 133 HD1 0.02 -0.01 0.10 -0.04 7.22 7.29 3h6eA1 TRP 133 HE1 -0.02 -0.04 0.01 -0.04 10.20 10.11 3h6eA1 TRP 133 HE3 -0.01 0.05 -0.01 -0.04 7.59 7.58 3h6eA1 TRP 133 HZ2 -0.02 -0.05 -0.01 -0.04 7.44 7.32 3h6eA1 TRP 133 HZ3 -0.02 0.02 -0.02 -0.04 7.13 7.06 3h6eA1 TRP 133 HH2 -0.02 -0.05 -0.01 -0.04 7.19 7.06 3h6eA1 LEU 134 H 0.08 0.86 0.02 -0.55 8.37 8.79 3h6eA1 LEU 134 HA -0.31 -0.11 0.33 -0.75 4.35 3.50 3h6eA1 LEU 134 HB2 -0.07 0.12 0.06 -0.04 1.64 1.72 3h6eA1 LEU 134 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.47 3h6eA1 LEU 134 HG -0.08 0.08 0.01 -0.04 1.64 1.60 3h6eA1 LEU 134 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.74 3h6eA1 LEU 134 HD23 -0.27 -0.03 -0.04 -0.04 0.89 0.51 3h6eA1 ASP 135 H -0.01 0.58 -0.50 -0.55 8.40 7.93 3h6eA1 ASP 135 HA -0.01 0.07 0.27 -0.75 4.63 4.20 3h6eA1 ASP 135 HB2 -0.04 0.25 0.11 -0.04 2.71 2.99 3h6eA1 ASP 135 HB3 -0.07 -0.09 -0.01 -0.04 2.70 2.49 3h6eA1 GLN 136 H -0.08 0.67 -0.27 -0.55 8.47 8.24 3h6eA1 GLN 136 HA -0.08 0.07 0.70 -0.75 4.36 4.30 3h6eA1 GLN 136 HB2 0.07 0.18 0.22 -0.04 2.15 2.58 3h6eA1 GLN 136 HB3 0.01 -0.11 -0.00 -0.04 2.02 1.87 3h6eA1 GLN 136 HG2 -0.08 -0.01 -0.01 -0.04 2.40 2.25 3h6eA1 GLN 136 HG3 -0.08 0.14 0.04 -0.04 2.39 2.45 3h6eA1 GLN 136 HE21 0.11 -0.08 -0.04 -0.04 6.97 6.92 3h6eA1 GLN 136 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 3h6eA1 LEU 137 H -0.33 0.32 0.02 -0.55 8.37 7.84 3h6eA1 LEU 137 HA -0.35 0.02 0.41 -0.75 4.35 3.68 3h6eA1 LEU 137 HB2 -0.86 0.05 0.00 -0.04 1.64 0.79 3h6eA1 LEU 137 HB3 -0.84 -0.06 0.04 -0.04 1.64 0.74 3h6eA1 LEU 137 HG -0.84 0.14 -0.04 -0.04 1.64 0.86 3h6eA1 LEU 137 HD13 -1.77 -0.02 -0.08 -0.04 0.93 -0.98 3h6eA1 LEU 137 HD23 -0.30 -0.02 -0.04 -0.04 0.89 0.49 3h6eA1 HIS 138 H -0.19 0.62 -0.27 -0.55 8.41 8.03 3h6eA1 HIS 138 HA -0.07 0.09 0.73 -0.75 4.63 4.62 3h6eA1 HIS 138 HB2 -0.06 0.08 0.05 -0.04 3.26 3.30 3h6eA1 HIS 138 HB3 -0.00 -0.14 0.10 -0.04 3.20 3.11 3h6eA1 HIS 138 HD2 -0.10 -0.01 0.04 -0.04 6.97 6.85 3h6eA1 HIS 138 HE1 -0.56 -0.04 -0.09 -0.04 7.75 7.02 3h6eA1 PRO 139 HA -0.01 0.21 0.35 -0.51 4.44 4.48 3h6eA1 PRO 139 HB2 -0.01 -0.13 0.07 -0.04 2.28 2.17 3h6eA1 PRO 139 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 3h6eA1 PRO 139 HG2 -0.04 -0.08 0.05 -0.04 2.03 1.92 3h6eA1 PRO 139 HG3 -0.06 0.24 0.12 -0.04 2.03 2.29 3h6eA1 PRO 139 HD2 -0.03 -0.02 -0.05 -0.04 3.68 3.54 3h6eA1 PRO 139 HD3 -0.10 0.19 -0.72 -0.04 3.65 2.97 3h6eA1 ASP 140 H 0.01 0.03 -0.15 -0.55 8.40 7.74 3h6eA1 ASP 140 HA 0.00 0.11 0.42 -0.75 4.63 4.41 3h6eA1 ASP 140 HB2 0.01 -0.06 0.04 -0.04 2.71 2.66 3h6eA1 ASP 140 HB3 0.00 -0.00 -0.02 -0.04 2.70 2.64 3h6eA1 VAL 141 H 0.04 0.01 -0.22 -0.55 8.24 7.52 3h6eA1 VAL 141 HA -0.02 -0.00 0.16 -0.75 4.13 3.52 3h6eA1 VAL 141 HB 0.07 0.12 0.06 -0.04 2.12 2.33 3h6eA1 VAL 141 HG13 -0.03 -0.00 -0.01 -0.04 0.97 0.89 3h6eA1 VAL 141 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.88 3h6eA1 ALA 143 HA 0.02 -0.04 0.31 -0.75 4.34 3.88 3h6eA1 ALA 143 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 3h6eA1 ASN 144 H -0.02 0.43 -0.83 -0.55 8.53 7.55 3h6eA1 ASN 144 HA -0.02 0.10 0.75 -0.75 4.76 4.82 3h6eA1 ASN 144 HB2 -0.04 0.03 -0.01 -0.04 2.88 2.82 3h6eA1 ASN 144 HB3 -0.03 -0.15 0.15 -0.04 2.79 2.72 3h6eA1 ASN 144 HD21 -0.01 -0.09 -0.08 -0.04 7.03 6.81 3h6eA1 ASN 144 HD22 -0.02 -0.07 -0.12 -0.04 7.74 7.49 3h6eA1 ALA 145 H -0.06 0.15 0.05 -0.55 8.40 7.99 3h6eA1 ALA 145 HA -0.13 0.12 0.43 -0.75 4.34 4.01 3h6eA1 ALA 145 HB3 -0.16 0.05 -0.05 -0.04 1.41 1.21 3h6eA1 THR 146 H -0.18 0.41 0.37 -0.55 8.28 8.34 3h6eA1 THR 146 HA -0.14 0.43 0.95 -0.75 4.39 4.88 3h6eA1 THR 146 HB -0.20 -0.14 0.20 -0.04 4.32 4.14 3h6eA1 THR 146 HG23 -0.13 0.01 -0.14 -0.04 1.22 0.93 3h6eA1 LEU 147 H -0.30 0.80 0.08 -0.55 8.37 8.40 3h6eA1 LEU 147 HA -0.40 0.30 0.91 -0.75 4.35 4.40 3h6eA1 LEU 147 HB2 -1.23 0.02 -0.25 -0.04 1.64 0.13 3h6eA1 LEU 147 HB3 -1.31 -0.13 -0.10 -0.04 1.64 0.07 3h6eA1 LEU 147 HG -0.38 0.09 -0.33 -0.04 1.64 0.98 3h6eA1 LEU 147 HD13 -0.46 0.01 -0.14 -0.04 0.93 0.29 3h6eA1 LEU 147 HD23 -0.34 0.01 -0.20 -0.04 0.89 0.32 3h6eA1 LEU 148 H -0.26 0.19 0.13 -0.55 8.37 7.88 3h6eA1 LEU 148 HA 0.06 0.11 0.72 -0.75 4.35 4.48 3h6eA1 LEU 148 HB2 -0.17 0.08 -0.71 -0.04 1.64 0.80 3h6eA1 LEU 148 HB3 -0.17 -0.04 -0.14 -0.04 1.64 1.26 3h6eA1 LEU 148 HG -0.01 0.35 -0.00 -0.04 1.64 1.94 3h6eA1 LEU 148 HD13 -0.20 -0.02 -0.13 -0.04 0.93 0.54 3h6eA1 LEU 148 HD23 -0.00 0.01 -0.59 -0.04 0.89 0.26 3h6eA1 PRO 149 HA 0.13 0.19 0.50 -0.51 4.44 4.75 3h6eA1 PRO 149 HB2 0.07 -0.16 0.01 -0.04 2.28 2.16 3h6eA1 PRO 149 HB3 0.07 0.02 0.13 -0.04 2.02 2.20 3h6eA1 PRO 149 HG2 0.03 -0.12 0.17 -0.04 2.03 2.07 3h6eA1 PRO 149 HG3 0.13 0.10 0.07 -0.04 2.03 2.29 3h6eA1 PRO 149 HD2 0.09 0.25 0.29 -0.04 3.68 4.28 3h6eA1 PRO 149 HD3 0.28 0.22 0.21 -0.04 3.65 4.31 3h6eA1 TRP 150 H 0.26 0.45 0.21 -0.55 7.97 8.34 3h6eA1 TRP 150 HA -0.04 0.10 0.25 -0.75 4.62 4.17 3h6eA1 TRP 150 HB2 -0.07 -0.05 -0.03 -0.04 3.23 3.03 3h6eA1 TRP 150 HB3 -0.08 0.04 0.15 -0.04 3.23 3.29 3h6eA1 TRP 150 HD1 -0.26 -0.04 0.04 -0.04 7.22 6.92 3h6eA1 TRP 150 HE1 0.33 0.42 0.13 -0.04 10.20 11.04 3h6eA1 TRP 150 HE3 -0.18 0.01 -0.09 -0.04 7.59 7.29 3h6eA1 TRP 150 HZ2 0.48 0.03 -0.08 -0.04 7.44 7.82 3h6eA1 TRP 150 HZ3 -0.35 0.01 -0.07 -0.04 7.13 6.68 3h6eA1 TRP 150 HH2 0.63 -0.04 -0.20 -0.04 7.19 7.54 3h6eA1 ALA 151 H 0.17 0.08 -0.14 -0.55 8.40 7.97 3h6eA1 ALA 151 HA 0.01 0.08 0.22 -0.75 4.34 3.89 3h6eA1 ALA 151 HB3 0.07 -0.01 -0.08 -0.04 1.41 1.35 3h6eA1 GLN 152 H 0.05 0.02 -0.39 -0.55 8.47 7.60 3h6eA1 GLN 152 HA 0.04 0.25 0.37 -0.75 4.36 4.27 3h6eA1 GLN 152 HB2 0.04 -0.02 0.01 -0.04 2.15 2.13 3h6eA1 GLN 152 HB3 0.04 0.15 -0.01 -0.04 2.02 2.15 3h6eA1 GLN 152 HG2 0.02 -0.13 -0.34 -0.04 2.40 1.91 3h6eA1 GLN 152 HG3 0.02 0.17 -0.22 -0.04 2.39 2.31 3h6eA1 GLN 152 HE21 0.01 -0.22 -0.55 -0.04 6.97 6.17 3h6eA1 GLN 152 HE22 0.00 0.56 -0.53 -0.04 7.69 7.68 3h6eA1 TYR 153 H -0.01 0.31 -0.54 -0.55 8.29 7.50 3h6eA1 TYR 153 HA -0.18 0.05 0.24 -0.75 4.56 3.93 3h6eA1 TYR 153 HB2 -0.28 0.04 -0.05 -0.04 3.06 2.73 3h6eA1 TYR 153 HB3 -0.71 0.24 0.09 -0.04 2.98 2.56 3h6eA1 TYR 153 HD2 -1.74 0.04 -0.16 -0.04 7.15 5.24 3h6eA1 TYR 153 HE2 -1.13 -0.02 -0.12 -0.04 6.85 5.55 3h6eA1 TRP 154 H -0.13 0.39 -0.35 -0.55 7.97 7.33 3h6eA1 TRP 154 HA -0.27 0.03 0.42 -0.75 4.62 4.05 3h6eA1 TRP 154 HB2 -0.20 0.16 0.07 -0.04 3.23 3.22 3h6eA1 TRP 154 HB3 -0.17 -0.02 0.00 -0.04 3.23 2.99 3h6eA1 TRP 154 HD1 -0.77 0.05 -0.01 -0.04 7.22 6.45 3h6eA1 TRP 154 HE1 -3.04 -0.04 -0.06 -0.04 10.20 7.02 3h6eA1 TRP 154 HE3 -0.55 0.01 -0.04 -0.04 7.59 6.97 3h6eA1 TRP 154 HZ2 0.26 -0.04 -0.11 -0.04 7.44 7.52 3h6eA1 TRP 154 HZ3 -0.92 -0.01 -0.07 -0.04 7.13 6.09 3h6eA1 TRP 154 HH2 0.07 0.11 0.02 -0.04 7.19 7.35 3h6eA1 ALA 155 H 0.08 0.27 -0.30 -0.55 8.40 7.90 3h6eA1 ALA 155 HA 0.07 0.04 0.47 -0.75 4.34 4.16 3h6eA1 ALA 155 HB3 0.05 0.05 0.04 -0.04 1.41 1.50 3h6eA1 TRP 156 H 0.14 0.28 -0.57 -0.55 7.97 7.27 3h6eA1 TRP 156 HA -0.08 0.15 0.62 -0.75 4.62 4.56 3h6eA1 TRP 156 HB2 -0.09 0.15 -0.15 -0.04 3.23 3.09 3h6eA1 TRP 156 HB3 -0.21 0.11 0.00 -0.04 3.23 3.09 3h6eA1 TRP 156 HD1 -0.06 -0.07 -0.95 -0.04 7.22 6.10 3h6eA1 TRP 156 HE1 -0.06 0.07 -0.13 -0.04 10.20 10.05 3h6eA1 TRP 156 HE3 -0.57 0.22 -0.26 -0.04 7.59 6.93 3h6eA1 TRP 156 HZ2 -0.06 0.35 -0.18 -0.04 7.44 7.51 3h6eA1 TRP 156 HZ3 -0.02 -0.05 -0.10 -0.04 7.13 6.91 3h6eA1 TRP 156 HH2 -0.02 -0.15 -0.03 -0.04 7.19 6.95 3h6eA1 PHE 157 H 0.09 0.28 -0.17 -0.55 8.34 7.98 3h6eA1 PHE 157 HA -0.55 0.03 0.43 -0.75 4.62 3.77 3h6eA1 PHE 157 HB2 -0.44 0.04 0.11 -0.04 3.15 2.81 3h6eA1 PHE 157 HB3 0.04 0.21 0.12 -0.04 3.06 3.39 3h6eA1 PHE 157 HD2 0.04 0.02 -0.15 -0.04 7.28 7.15 3h6eA1 PHE 157 HE2 0.15 0.01 -0.06 -0.04 7.38 7.44 3h6eA1 PHE 157 HZ 0.16 -0.01 -0.10 -0.04 7.32 7.33 3h6eA1 LEU 158 H 0.01 0.25 -0.48 -0.55 8.37 7.60 3h6eA1 LEU 158 HA -0.11 0.12 0.61 -0.75 4.35 4.22 3h6eA1 LEU 158 HB2 0.01 0.10 -0.11 -0.04 1.64 1.59 3h6eA1 LEU 158 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.57 3h6eA1 LEU 158 HG 0.23 0.12 -0.06 -0.04 1.64 1.89 3h6eA1 LEU 158 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 3h6eA1 LEU 158 HD23 0.15 -0.01 -0.14 -0.04 0.89 0.85 3h6eA1 THR 159 H -0.30 0.07 -0.54 -0.55 8.28 6.97 3h6eA1 THR 159 HA -0.14 0.25 0.95 -0.75 4.39 4.70 3h6eA1 THR 159 HB -0.05 0.10 -0.20 -0.04 4.32 4.12 3h6eA1 THR 159 HG23 -0.04 -0.18 -0.09 -0.04 1.22 0.87 3h6eA1 GLY 160 H -0.63 0.49 0.06 -0.55 8.43 7.80 3h6eA1 GLY 160 HA2 -0.84 0.04 0.34 -0.51 4.01 3.04 3h6eA1 GLY 160 HA3 -0.30 0.06 0.51 -0.51 4.01 3.76 3h6eA1 ARG 161 H -0.08 0.11 -0.72 -0.55 8.46 7.22 3h6eA1 ARG 161 HA 0.14 0.10 0.85 -0.75 4.34 4.68 3h6eA1 ARG 161 HB2 0.02 0.00 -0.02 -0.04 1.90 1.86 3h6eA1 ARG 161 HB3 0.03 0.02 -0.04 -0.04 1.80 1.78 3h6eA1 ARG 161 HG2 0.06 -0.01 -0.32 -0.04 1.67 1.37 3h6eA1 ARG 161 HG3 0.07 -0.03 -0.00 -0.04 1.67 1.67 3h6eA1 ARG 161 HD2 0.03 -0.08 0.01 -0.04 3.22 3.14 3h6eA1 ARG 161 HD3 0.02 -0.04 0.03 -0.04 3.22 3.18 3h6eA1 ALA 162 H 0.23 0.15 0.12 -0.55 8.40 8.35 3h6eA1 ALA 162 HA 0.16 0.08 0.62 -0.75 4.34 4.45 3h6eA1 ALA 162 HB3 -0.06 0.00 -0.01 -0.04 1.41 1.30 3h6eA1 VAL 163 H 0.05 0.25 0.11 -0.55 8.24 8.10 3h6eA1 VAL 163 HA 0.06 0.21 0.52 -0.75 4.13 4.17 3h6eA1 VAL 163 HB 0.05 -0.03 -0.19 -0.04 2.12 1.91 3h6eA1 VAL 163 HG13 0.02 -0.03 -0.16 -0.04 0.97 0.75 3h6eA1 VAL 163 HG23 0.04 0.03 -0.23 -0.04 0.95 0.76 3h6eA1 SER 164 H 0.06 0.64 -0.03 -0.55 8.46 8.59 3h6eA1 SER 164 HA 0.06 0.08 0.88 -0.75 4.49 4.76 3h6eA1 SER 164 HB2 0.10 0.11 -0.14 -0.04 3.95 3.98 3h6eA1 SER 164 HB3 0.03 -0.13 0.01 -0.04 3.93 3.81 3h6eA1 GLU 165 H -0.05 0.13 0.15 -0.55 8.60 8.28 3h6eA1 GLU 165 HA -0.11 0.42 0.89 -0.75 4.29 4.74 3h6eA1 GLU 165 HB2 -0.04 0.15 -0.28 -0.04 2.09 1.88 3h6eA1 GLU 165 HB3 -0.06 -0.21 -0.05 -0.04 1.99 1.63 3h6eA1 GLU 165 HG2 -0.09 0.17 0.17 -0.04 2.34 2.56 3h6eA1 GLU 165 HG3 -0.06 0.39 0.05 -0.04 2.34 2.68 3h6eA1 VAL 166 H -0.20 0.30 0.16 -0.55 8.24 7.95 3h6eA1 VAL 166 HA -0.68 0.10 0.11 -0.75 4.13 2.91 3h6eA1 VAL 166 HB -0.28 0.09 0.03 -0.04 2.12 1.92 3h6eA1 VAL 166 HG13 -0.15 -0.00 -0.13 -0.04 0.97 0.65 3h6eA1 VAL 166 HG23 -0.67 0.02 -0.10 -0.04 0.95 0.16 3h6eA1 THR 167 H -0.17 0.10 -0.12 -0.55 8.28 7.54 3h6eA1 THR 167 HA -0.17 0.23 0.25 -0.75 4.39 3.95 3h6eA1 THR 167 HB -0.01 0.06 0.07 -0.04 4.32 4.40 3h6eA1 THR 167 HG23 -0.07 0.06 -0.21 -0.04 1.22 0.97 3h6eA1 SER 168 H -0.14 0.18 -0.21 -0.55 8.46 7.74 3h6eA1 SER 168 HA -0.25 0.05 0.64 -0.75 4.49 4.17 3h6eA1 SER 168 HB2 -0.07 0.13 0.10 -0.04 3.95 4.07 3h6eA1 SER 168 HB3 -0.04 0.02 0.06 -0.04 3.93 3.92 3h6eA1 LEU 169 H -0.33 0.26 -0.22 -0.55 8.37 7.53 3h6eA1 LEU 169 HA -0.19 0.02 0.40 -0.75 4.35 3.83 3h6eA1 LEU 169 HB2 -1.02 0.19 0.01 -0.04 1.64 0.78 3h6eA1 LEU 169 HB3 -0.53 -0.03 -0.10 -0.04 1.64 0.95 3h6eA1 LEU 169 HG -0.36 0.05 0.02 -0.04 1.64 1.31 3h6eA1 LEU 169 HD13 -0.82 0.00 -0.17 -0.04 0.93 -0.10 3h6eA1 LEU 169 HD23 -0.27 -0.01 -0.08 -0.04 0.89 0.49 3h6eA1 GLY 170 H -0.36 0.28 -0.32 -0.55 8.43 7.49 3h6eA1 GLY 170 HA2 -0.02 0.11 0.48 -0.51 4.01 4.07 3h6eA1 GLY 170 HA3 -0.15 0.01 0.26 -0.51 4.01 3.63 3h6eA1 CYS 171 H -0.25 0.26 -0.71 -0.55 8.50 7.25 3h6eA1 CYS 171 HA -0.26 0.14 0.65 -0.75 4.58 4.36 3h6eA1 CYS 171 HB2 -0.57 0.04 0.18 -0.04 2.97 2.57 3h6eA1 CYS 171 HB3 -0.48 0.05 0.29 -0.04 2.97 2.79 3h6eA1 HIS 172 H -0.03 0.49 -0.03 -0.55 8.41 8.30 3h6eA1 HIS 172 HA 0.04 0.01 0.34 -0.75 4.63 4.27 3h6eA1 HIS 172 HB2 0.03 0.05 0.18 -0.04 3.26 3.48 3h6eA1 HIS 172 HB3 0.02 0.08 0.14 -0.04 3.20 3.40 3h6eA1 HIS 172 HD2 -0.06 0.01 -0.13 -0.04 6.97 6.75 3h6eA1 HIS 172 HE1 -0.19 -0.05 0.04 -0.04 7.75 7.51 3h6eA1 SER 173 H 0.07 0.17 -0.08 -0.55 8.46 8.07 3h6eA1 SER 173 HA 0.11 0.06 0.96 -0.75 4.49 4.87 3h6eA1 SER 173 HB2 0.09 -0.10 0.15 -0.04 3.95 4.06 3h6eA1 SER 173 HB3 -0.02 0.17 -0.01 -0.04 3.93 4.02 3h6eA1 ASP 174 H 0.16 0.15 0.01 -0.55 8.40 8.17 3h6eA1 ASP 174 HA 0.15 0.09 0.34 -0.75 4.63 4.46 3h6eA1 ASP 174 HB2 0.36 0.17 0.33 -0.04 2.71 3.53 3h6eA1 ASP 174 HB3 0.26 0.01 0.17 -0.04 2.70 3.10 3h6eA1 LEU 175 H 0.22 -0.00 -0.54 -0.55 8.37 7.50 3h6eA1 LEU 175 HA 0.35 0.22 0.69 -0.75 4.35 4.85 3h6eA1 LEU 175 HB2 0.21 0.03 -0.05 -0.04 1.64 1.79 3h6eA1 LEU 175 HB3 0.37 0.01 0.08 -0.04 1.64 2.06 3h6eA1 LEU 175 HG 0.23 -0.03 -0.08 -0.04 1.64 1.72 3h6eA1 LEU 175 HD13 0.33 0.00 -0.11 -0.04 0.93 1.11 3h6eA1 LEU 175 HD23 0.49 -0.03 -0.23 -0.04 0.89 1.08 3h6eA1 TRP 176 H 0.25 0.06 -0.18 -0.55 7.97 7.56 3h6eA1 TRP 176 HA -0.07 0.21 1.04 -0.75 4.62 5.04 3h6eA1 TRP 176 HB2 -0.11 -0.01 -0.32 -0.04 3.23 2.75 3h6eA1 TRP 176 HB3 -0.07 0.05 -0.10 -0.04 3.23 3.07 3h6eA1 TRP 176 HD1 -0.09 0.02 -0.30 -0.04 7.22 6.81 3h6eA1 TRP 176 HE1 -0.10 0.11 -0.16 -0.04 10.20 10.00 3h6eA1 TRP 176 HE3 -0.55 0.09 -0.18 -0.04 7.59 6.90 3h6eA1 TRP 176 HZ2 -0.15 0.11 -0.31 -0.04 7.44 7.04 3h6eA1 TRP 176 HZ3 -1.65 -0.02 -0.18 -0.04 7.13 5.25 3h6eA1 TRP 176 HH2 -0.33 0.06 -0.18 -0.04 7.19 6.70 3h6eA1 ASP 177 H -1.21 0.85 0.15 -0.55 8.40 7.64 3h6eA1 ASP 177 HA -0.24 0.39 0.92 -0.75 4.63 4.95 3h6eA1 ASP 177 HB2 -0.28 -0.02 -0.18 -0.04 2.71 2.19 3h6eA1 ASP 177 HB3 -0.53 -0.02 0.08 -0.04 2.70 2.19 3h6eA1 PRO 178 HA 0.13 0.07 0.25 -0.51 4.44 4.38 3h6eA1 PRO 178 HB2 -0.02 -0.09 0.04 -0.04 2.28 2.17 3h6eA1 PRO 178 HB3 0.08 0.08 -0.04 -0.04 2.02 2.10 3h6eA1 PRO 178 HG2 -0.04 0.03 -0.14 -0.04 2.03 1.85 3h6eA1 PRO 178 HG3 0.13 0.06 -0.02 -0.04 2.03 2.16 3h6eA1 PRO 178 HD2 -0.12 0.27 0.19 -0.04 3.68 3.98 3h6eA1 PRO 178 HD3 -0.06 0.39 0.07 -0.04 3.65 4.02 3h6eA1 GLN 179 H -0.09 0.17 -0.02 -0.55 8.47 7.98 3h6eA1 GLN 179 HA -0.03 0.10 0.45 -0.75 4.36 4.12 3h6eA1 GLN 179 HB2 -0.08 -0.01 0.12 -0.04 2.15 2.13 3h6eA1 GLN 179 HB3 -0.05 0.02 0.02 -0.04 2.02 1.96 3h6eA1 GLN 179 HG2 -0.05 0.00 0.09 -0.04 2.40 2.40 3h6eA1 GLN 179 HG3 -0.04 -0.06 0.10 -0.04 2.39 2.34 3h6eA1 GLN 179 HE21 -0.00 0.31 0.21 -0.04 6.97 7.44 3h6eA1 GLN 179 HE22 -0.02 -0.23 0.14 -0.04 7.69 7.54 3h6eA1 ASP 180 H -0.18 0.03 -0.31 -0.55 8.40 7.40 3h6eA1 ASP 180 HA -0.10 0.06 0.41 -0.75 4.63 4.24 3h6eA1 ASP 180 HB2 -0.15 -0.08 0.05 -0.04 2.71 2.49 3h6eA1 ASP 180 HB3 -0.28 0.04 -0.02 -0.04 2.70 2.40 3h6eA1 GLY 181 H -0.28 0.45 -0.20 -0.55 8.43 7.85 3h6eA1 GLY 181 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 3h6eA1 GLY 181 HA3 -0.01 0.04 0.43 -0.51 4.01 3.96 3h6eA1 ASP 182 H -1.10 0.35 0.06 -0.55 8.40 7.17 3h6eA1 ASP 182 HA -0.64 0.10 0.64 -0.75 4.63 3.98 3h6eA1 ASP 182 HB2 -0.23 0.13 -0.40 -0.04 2.71 2.17 3h6eA1 ASP 182 HB3 -0.31 0.03 -0.14 -0.04 2.70 2.24 3h6eA1 PHE 183 H -0.11 0.10 0.09 -0.55 8.34 7.88 3h6eA1 PHE 183 HA -0.01 0.21 0.62 -0.75 4.62 4.68 3h6eA1 PHE 183 HB2 0.01 -0.05 0.04 -0.04 3.15 3.11 3h6eA1 PHE 183 HB3 0.07 0.04 0.00 -0.04 3.06 3.13 3h6eA1 PHE 183 HD2 0.12 0.08 0.07 -0.04 7.28 7.51 3h6eA1 PHE 183 HE2 -0.35 -0.02 -0.04 -0.04 7.38 6.93 3h6eA1 PHE 183 HZ -0.14 0.03 -0.06 -0.04 7.32 7.10 3h6eA1 SER 184 H 0.19 0.32 -0.20 -0.55 8.46 8.23 3h6eA1 SER 184 HA -0.08 0.13 0.32 -0.75 4.49 4.11 3h6eA1 SER 184 HB2 0.02 -0.04 -0.02 -0.04 3.95 3.87 3h6eA1 SER 184 HB3 0.04 0.01 -0.37 -0.04 3.93 3.57 3h6eA1 PRO 185 HA -0.01 0.07 0.30 -0.51 4.44 4.29 3h6eA1 PRO 185 HB2 -0.02 0.06 0.11 -0.04 2.28 2.38 3h6eA1 PRO 185 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 3h6eA1 PRO 185 HG2 -0.04 0.02 0.09 -0.04 2.03 2.07 3h6eA1 PRO 185 HG3 -0.04 0.05 0.08 -0.04 2.03 2.08 3h6eA1 PRO 185 HD2 -0.04 0.09 0.14 -0.04 3.68 3.83 3h6eA1 PRO 185 HD3 -0.07 0.18 0.13 -0.04 3.65 3.85 3h6eA1 ALA 187 HA 0.16 -0.04 0.27 -0.75 4.34 3.98 3h6eA1 ALA 187 HB3 0.33 0.01 0.04 -0.04 1.41 1.75 3h6eA1 LYS 188 H 0.04 0.62 -1.05 -0.55 8.42 7.48 3h6eA1 LYS 188 HA -0.01 -0.07 0.56 -0.75 4.32 4.05 3h6eA1 LYS 188 HB2 0.01 0.15 0.11 -0.04 1.87 2.10 3h6eA1 LYS 188 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.70 3h6eA1 LYS 188 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.32 3h6eA1 LYS 188 HG3 0.08 0.04 -0.18 -0.04 1.46 1.37 3h6eA1 LYS 188 HD2 0.02 0.06 -0.24 -0.04 1.69 1.48 3h6eA1 LYS 188 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 3h6eA1 LYS 188 HE2 0.09 -0.03 -0.06 -0.04 2.99 2.94 3h6eA1 LYS 188 HE3 0.14 -0.05 -0.09 -0.04 2.99 2.95 3h6eA1 ARG 189 H -0.03 0.75 0.39 -0.55 8.46 9.02 3h6eA1 ARG 189 HA -0.04 0.02 0.38 -0.75 4.34 3.94 3h6eA1 ARG 189 HB2 -0.05 0.29 0.17 -0.04 1.90 2.27 3h6eA1 ARG 189 HB3 -0.08 -0.00 -0.06 -0.04 1.80 1.61 3h6eA1 ARG 189 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.59 3h6eA1 ARG 189 HG3 -0.03 -0.03 0.07 -0.04 1.67 1.63 3h6eA1 ARG 189 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 3h6eA1 ARG 189 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.14 3h6eA1 LEU 190 H -0.20 0.10 -0.34 -0.55 8.37 7.38 3h6eA1 LEU 190 HA -0.19 0.12 0.39 -0.75 4.35 3.91 3h6eA1 LEU 190 HB2 -1.00 -0.06 -0.02 -0.04 1.64 0.52 3h6eA1 LEU 190 HB3 -0.95 0.05 0.05 -0.04 1.64 0.75 3h6eA1 LEU 190 HG -0.32 -0.04 -0.09 -0.04 1.64 1.16 3h6eA1 LEU 190 HD13 -0.99 0.01 -0.06 -0.04 0.93 -0.15 3h6eA1 LEU 190 HD23 -0.09 0.02 -0.06 -0.04 0.89 0.72 3h6eA1 GLY 191 H -0.06 0.43 -0.58 -0.55 8.43 7.67 3h6eA1 GLY 191 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 3h6eA1 GLY 191 HA3 0.04 0.14 0.58 -0.51 4.01 4.26 3h6eA1 TRP 192 H 0.10 0.14 -0.22 -0.55 7.97 7.44 3h6eA1 TRP 192 HA 0.04 0.14 0.44 -0.75 4.62 4.50 3h6eA1 TRP 192 HB2 0.13 0.04 0.14 -0.04 3.23 3.50 3h6eA1 TRP 192 HB3 0.23 -0.06 -0.06 -0.04 3.23 3.30 3h6eA1 TRP 192 HD1 0.04 0.09 -0.28 -0.04 7.22 7.04 3h6eA1 TRP 192 HE1 0.04 0.08 -0.12 -0.04 10.20 10.16 3h6eA1 TRP 192 HE3 0.24 -0.02 -0.04 -0.04 7.59 7.73 3h6eA1 TRP 192 HZ2 0.23 0.06 -0.25 -0.04 7.44 7.44 3h6eA1 TRP 192 HZ3 0.34 -0.08 -0.01 -0.04 7.13 7.34 3h6eA1 TRP 192 HH2 0.48 0.04 -0.02 -0.04 7.19 7.64 3h6eA1 ALA 193 H 0.09 0.61 -0.06 -0.55 8.40 8.49 3h6eA1 ALA 193 HA -0.64 0.02 0.27 -0.75 4.34 3.24 3h6eA1 ALA 193 HB3 -0.44 -0.01 -0.11 -0.04 1.41 0.81 3h6eA1 ALA 194 H 0.02 0.13 -0.53 -0.55 8.40 7.47 3h6eA1 ALA 194 HA 0.01 0.06 0.39 -0.75 4.34 4.05 3h6eA1 ALA 194 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 3h6eA1 ARG 195 H 0.08 0.35 -0.41 -0.55 8.46 7.92 3h6eA1 ARG 195 HA -0.02 0.16 0.61 -0.75 4.34 4.33 3h6eA1 ARG 195 HB2 -0.09 0.02 0.06 -0.04 1.90 1.84 3h6eA1 ARG 195 HB3 -0.14 0.03 0.05 -0.04 1.80 1.70 3h6eA1 ARG 195 HG2 0.01 0.06 0.01 -0.04 1.67 1.71 3h6eA1 ARG 195 HG3 0.09 0.19 0.10 -0.04 1.67 2.01 3h6eA1 ARG 195 HD2 0.01 -0.12 -0.03 -0.04 3.22 3.04 3h6eA1 ARG 195 HD3 -0.05 -0.03 -0.07 -0.04 3.22 3.03 3h6eA1 PHE 196 H 0.21 0.25 -0.32 -0.55 8.34 7.92 3h6eA1 PHE 196 HA 0.00 0.02 0.48 -0.75 4.62 4.37 3h6eA1 PHE 196 HB2 0.03 0.14 0.07 -0.04 3.15 3.34 3h6eA1 PHE 196 HB3 0.21 0.08 -0.11 -0.04 3.06 3.20 3h6eA1 PHE 196 HD2 0.01 0.14 -0.13 -0.04 7.28 7.27 3h6eA1 PHE 196 HE2 0.07 -0.07 -0.17 -0.04 7.38 7.17 3h6eA1 PHE 196 HZ 0.06 -0.07 -0.14 -0.04 7.32 7.13 3h6eA1 ALA 197 H 0.07 0.57 0.22 -0.55 8.40 8.71 3h6eA1 ALA 197 HA 0.06 0.10 0.44 -0.75 4.34 4.19 3h6eA1 ALA 197 HB3 0.03 0.02 -0.33 -0.04 1.41 1.09 3h6eA1 PRO 198 HA 0.13 0.01 0.34 -0.51 4.44 4.41 3h6eA1 PRO 198 HB2 0.06 0.01 0.05 -0.04 2.28 2.36 3h6eA1 PRO 198 HB3 0.07 0.00 0.09 -0.04 2.02 2.14 3h6eA1 PRO 198 HG2 0.05 0.02 0.10 -0.04 2.03 2.17 3h6eA1 PRO 198 HG3 0.06 0.04 0.11 -0.04 2.03 2.20 3h6eA1 PRO 198 HD2 0.06 0.22 0.17 -0.04 3.68 4.09 3h6eA1 PRO 198 HD3 0.06 0.16 0.21 -0.04 3.65 4.04 3h6eA1 ILE 199 H 0.12 0.08 0.15 -0.55 8.25 8.05 3h6eA1 ILE 199 HA 0.02 0.06 0.52 -0.75 4.18 4.02 3h6eA1 ILE 199 HB 0.06 -0.01 0.10 -0.04 1.89 2.00 3h6eA1 ILE 199 HG12 -0.13 -0.09 -0.17 -0.04 1.49 1.05 3h6eA1 ILE 199 HG13 0.10 0.09 -0.03 -0.04 1.21 1.34 3h6eA1 ILE 199 HG23 -0.06 -0.02 -0.25 -0.04 0.93 0.56 3h6eA1 ILE 199 HD13 -0.25 -0.01 -0.09 -0.04 0.88 0.49 3h6eA1 VAL 200 H -0.02 0.72 0.40 -0.55 8.24 8.79 3h6eA1 VAL 200 HA -0.00 0.12 0.80 -0.75 4.13 4.30 3h6eA1 VAL 200 HB 0.01 0.07 0.01 -0.04 2.12 2.16 3h6eA1 VAL 200 HG13 -0.02 -0.07 -0.20 -0.04 0.97 0.64 3h6eA1 VAL 200 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 3h6eA1 ARG 201 H -0.02 0.15 0.17 -0.55 8.46 8.20 3h6eA1 ARG 201 HA -0.07 0.11 0.84 -0.75 4.34 4.47 3h6eA1 ARG 201 HB2 -0.05 -0.03 0.16 -0.04 1.90 1.94 3h6eA1 ARG 201 HB3 -0.09 0.04 0.14 -0.04 1.80 1.85 3h6eA1 ARG 201 HG2 -0.03 0.08 0.01 -0.04 1.67 1.68 3h6eA1 ARG 201 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 3h6eA1 ARG 201 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 3h6eA1 ARG 201 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.18 3h6eA1 ALA 202 H -0.10 0.18 0.26 -0.55 8.40 8.19 3h6eA1 ALA 202 HA -0.06 0.14 0.31 -0.75 4.34 3.98 3h6eA1 ALA 202 HB3 -0.09 -0.04 0.07 -0.04 1.41 1.30 3h6eA1 GLY 203 H -0.09 0.01 -0.34 -0.55 8.43 7.46 3h6eA1 GLY 203 HA2 -0.08 0.11 0.58 -0.51 4.01 4.11 3h6eA1 GLY 203 HA3 -0.08 0.07 0.29 -0.51 4.01 3.78 3h6eA1 ASP 204 H -0.05 0.46 -0.11 -0.55 8.40 8.15 3h6eA1 ASP 204 HA -0.03 0.03 0.47 -0.75 4.63 4.34 3h6eA1 ASP 204 HB2 -0.02 0.13 0.09 -0.04 2.71 2.86 3h6eA1 ASP 204 HB3 -0.01 0.09 0.00 -0.04 2.70 2.74 3h6eA1 THR 205 H -0.02 0.09 0.16 -0.55 8.28 7.96 3h6eA1 THR 205 HA -0.02 0.21 0.80 -0.75 4.39 4.62 3h6eA1 THR 205 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 3h6eA1 THR 205 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.05 3h6eA1 VAL 206 H -0.01 0.61 0.29 -0.55 8.24 8.58 3h6eA1 VAL 206 HA 0.01 0.02 0.44 -0.75 4.13 3.84 3h6eA1 VAL 206 HB 0.00 0.05 -0.09 -0.04 2.12 2.05 3h6eA1 VAL 206 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.75 3h6eA1 VAL 206 HG23 0.01 -0.03 -0.38 -0.04 0.95 0.50 3h6eA1 GLY 207 H -0.02 0.31 0.12 -0.55 8.43 8.31 3h6eA1 GLY 207 HA2 -0.02 -0.02 0.20 -0.51 4.01 3.66 3h6eA1 GLY 207 HA3 -0.02 0.16 0.62 -0.51 4.01 4.26 3h6eA1 ALA 208 H -0.03 0.06 0.15 -0.55 8.40 8.03 3h6eA1 ALA 208 HA -0.03 0.28 0.69 -0.75 4.34 4.53 3h6eA1 ALA 208 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 3h6eA1 LEU 209 H -0.03 0.48 0.15 -0.55 8.37 8.41 3h6eA1 LEU 209 HA -0.06 0.18 0.45 -0.75 4.35 4.17 3h6eA1 LEU 209 HB2 -0.03 0.03 0.03 -0.04 1.64 1.63 3h6eA1 LEU 209 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 3h6eA1 LEU 209 HG -0.05 -0.04 -0.10 -0.04 1.64 1.41 3h6eA1 LEU 209 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 3h6eA1 LEU 209 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.63 3h6eA1 LEU 210 H -0.11 0.67 0.26 -0.55 8.37 8.64 3h6eA1 LEU 210 HA -0.10 0.15 0.44 -0.75 4.35 4.08 3h6eA1 LEU 210 HB2 -0.19 0.14 -0.10 -0.04 1.64 1.45 3h6eA1 LEU 210 HB3 -0.16 -0.28 -0.12 -0.04 1.64 1.04 3h6eA1 LEU 210 HG -0.18 -0.10 -0.06 -0.04 1.64 1.27 3h6eA1 LEU 210 HD13 -0.16 0.01 -0.19 -0.04 0.93 0.54 3h6eA1 LEU 210 HD23 -0.37 -0.02 -0.25 -0.04 0.89 0.21 3h6eA1 PRO 211 HA -0.05 0.12 0.41 -0.51 4.44 4.42 3h6eA1 PRO 211 HB2 -0.06 -0.05 0.10 -0.04 2.28 2.23 3h6eA1 PRO 211 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 3h6eA1 PRO 211 HG2 -0.05 0.02 0.10 -0.04 2.03 2.06 3h6eA1 PRO 211 HG3 -0.05 0.10 0.12 -0.04 2.03 2.17 3h6eA1 PRO 211 HD2 -0.09 0.05 0.20 -0.04 3.68 3.80 3h6eA1 PRO 211 HD3 -0.07 0.30 0.23 -0.04 3.65 4.07 3h6eA1 ALA 212 H -0.08 0.17 -0.10 -0.55 8.40 7.84 3h6eA1 ALA 212 HA -0.06 0.04 0.35 -0.75 4.34 3.92 3h6eA1 ALA 212 HB3 -0.09 0.02 0.03 -0.04 1.41 1.33 3h6eA1 ILE 213 H -0.10 0.19 -0.76 -0.55 8.25 7.04 3h6eA1 ILE 213 HA -0.07 0.09 0.71 -0.75 4.18 4.16 3h6eA1 ILE 213 HB -0.12 0.06 0.06 -0.04 1.89 1.85 3h6eA1 ILE 213 HG12 -0.12 -0.03 -0.04 -0.04 1.49 1.26 3h6eA1 ILE 213 HG13 -0.22 -0.07 -0.11 -0.04 1.21 0.76 3h6eA1 ILE 213 HG23 -0.03 0.01 -0.23 -0.04 0.93 0.63 3h6eA1 ILE 213 HD13 -0.24 -0.00 0.01 -0.04 0.88 0.61 3h6eA1 ALA 214 H -0.05 0.85 0.05 -0.55 8.40 8.70 3h6eA1 ALA 214 HA -0.02 -0.02 0.26 -0.75 4.34 3.80 3h6eA1 ALA 214 HB3 -0.03 0.06 -0.09 -0.04 1.41 1.31 3h6eA1 GLU 215 H -0.04 0.25 -0.76 -0.55 8.60 7.50 3h6eA1 GLU 215 HA -0.02 0.06 0.36 -0.75 4.29 3.93 3h6eA1 GLU 215 HB2 -0.03 0.13 0.05 -0.04 2.09 2.19 3h6eA1 GLU 215 HB3 -0.03 -0.00 0.11 -0.04 1.99 2.03 3h6eA1 GLU 215 HG2 -0.02 -0.06 -0.02 -0.04 2.34 2.20 3h6eA1 GLU 215 HG3 -0.02 -0.01 -0.13 -0.04 2.34 2.14 3h6eA1 ARG 216 H -0.03 0.29 0.02 -0.55 8.46 8.19 3h6eA1 ARG 216 HA -0.01 0.02 0.27 -0.75 4.34 3.86 3h6eA1 ARG 216 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.97 3h6eA1 ARG 216 HB3 -0.01 -0.07 0.12 -0.04 1.80 1.79 3h6eA1 ARG 216 HG2 -0.03 0.05 0.15 -0.04 1.67 1.81 3h6eA1 ARG 216 HG3 -0.02 0.10 0.16 -0.04 1.67 1.87 3h6eA1 ARG 216 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 3h6eA1 ARG 216 HD3 0.01 0.05 -0.08 -0.04 3.22 3.15 3h6eA1 THR 217 H -0.01 0.22 -0.77 -0.55 8.28 7.17 3h6eA1 THR 217 HA -0.02 0.17 0.87 -0.75 4.39 4.66 3h6eA1 THR 217 HB 0.00 -0.03 -0.21 -0.04 4.32 4.04 3h6eA1 THR 217 HG23 -0.00 0.06 -0.11 -0.04 1.22 1.13 3h6eA1 GLY 218 H -0.01 0.42 -0.09 -0.55 8.43 8.20 3h6eA1 GLY 218 HA2 -0.01 0.01 0.41 -0.51 4.01 3.91 3h6eA1 GLY 218 HA3 -0.00 -0.04 0.47 -0.51 4.01 3.93 3h6eA1 LEU 219 H 0.00 0.00 -0.32 -0.55 8.37 7.51 3h6eA1 LEU 219 HA 0.02 0.17 0.77 -0.75 4.35 4.55 3h6eA1 LEU 219 HB2 0.00 -0.07 -0.05 -0.04 1.64 1.49 3h6eA1 LEU 219 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 3h6eA1 LEU 219 HG 0.03 0.11 -0.26 -0.04 1.64 1.49 3h6eA1 LEU 219 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 3h6eA1 LEU 219 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 3h6eA1 SER 220 H 0.01 0.16 0.18 -0.55 8.46 8.25 3h6eA1 SER 220 HA -0.01 0.13 0.42 -0.75 4.49 4.28 3h6eA1 SER 220 HB2 0.00 0.08 0.15 -0.04 3.95 4.13 3h6eA1 SER 220 HB3 -0.00 0.10 0.17 -0.04 3.93 4.15 3h6eA1 PRO 221 HA -0.03 0.16 0.43 -0.51 4.44 4.50 3h6eA1 PRO 221 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.18 3h6eA1 PRO 221 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 3h6eA1 PRO 221 HG2 -0.02 -0.02 0.07 -0.04 2.03 2.02 3h6eA1 PRO 221 HG3 -0.02 0.07 0.06 -0.04 2.03 2.11 3h6eA1 PRO 221 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 3h6eA1 PRO 221 HD3 -0.01 0.23 0.22 -0.04 3.65 4.04 3h6eA1 ASP 222 H -0.01 -0.01 -0.50 -0.55 8.40 7.33 3h6eA1 ASP 222 HA -0.02 0.11 0.50 -0.75 4.63 4.47 3h6eA1 ASP 222 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.66 3h6eA1 ASP 222 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 3h6eA1 VAL 223 H -0.01 0.38 -0.35 -0.55 8.24 7.72 3h6eA1 VAL 223 HA -0.01 0.03 0.25 -0.75 4.13 3.64 3h6eA1 VAL 223 HB -0.02 -0.00 -0.02 -0.04 2.12 2.04 3h6eA1 VAL 223 HG13 -0.02 -0.03 -0.40 -0.04 0.97 0.48 3h6eA1 VAL 223 HG23 -0.00 0.07 -0.02 -0.04 0.95 0.95 3h6eA1 GLN 224 H -0.02 0.31 0.06 -0.55 8.47 8.27 3h6eA1 GLN 224 HA -0.02 0.24 0.95 -0.75 4.36 4.78 3h6eA1 GLN 224 HB2 -0.02 0.03 0.23 -0.04 2.15 2.34 3h6eA1 GLN 224 HB3 -0.02 -0.03 0.00 -0.04 2.02 1.93 3h6eA1 GLN 224 HG2 -0.02 0.19 0.04 -0.04 2.40 2.57 3h6eA1 GLN 224 HG3 -0.02 -0.09 0.03 -0.04 2.39 2.28 3h6eA1 GLN 224 HE21 -0.02 -0.11 -0.06 -0.04 6.97 6.74 3h6eA1 GLN 224 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.67 3h6eA1 VAL 225 H -0.02 0.74 0.31 -0.55 8.24 8.72 3h6eA1 VAL 225 HA -0.02 0.23 1.04 -0.75 4.13 4.62 3h6eA1 VAL 225 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 3h6eA1 VAL 225 HG13 0.01 0.04 -0.04 -0.04 0.97 0.93 3h6eA1 VAL 225 HG23 -0.02 -0.00 -0.22 -0.04 0.95 0.67 3h6eA1 LEU 226 H -0.03 0.53 0.40 -0.55 8.37 8.73 3h6eA1 LEU 226 HA -0.03 0.21 0.98 -0.75 4.35 4.75 3h6eA1 LEU 226 HB2 -0.05 -0.05 0.20 -0.04 1.64 1.70 3h6eA1 LEU 226 HB3 -0.05 0.03 0.14 -0.04 1.64 1.72 3h6eA1 LEU 226 HG -0.05 0.22 -0.14 -0.04 1.64 1.63 3h6eA1 LEU 226 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.59 3h6eA1 LEU 226 HD23 -0.07 -0.03 -0.12 -0.04 0.89 0.63 3h6eA1 ALA 227 H -0.03 0.51 0.10 -0.55 8.40 8.44 3h6eA1 ALA 227 HA 0.00 0.01 0.30 -0.75 4.34 3.89 3h6eA1 ALA 227 HB3 -0.02 -0.04 -0.12 -0.04 1.41 1.19 3h6eA1 GLY 228 H -0.04 0.48 0.05 -0.55 8.43 8.37 3h6eA1 GLY 228 HA2 -0.05 0.01 0.30 -0.51 4.01 3.76 3h6eA1 GLY 228 HA3 -0.01 0.21 0.66 -0.51 4.01 4.35 3h6eA1 LEU 229 H -0.01 0.45 0.25 -0.55 8.37 8.51 3h6eA1 LEU 229 HA -0.01 0.04 0.59 -0.75 4.35 4.22 3h6eA1 LEU 229 HB2 -0.01 -0.16 0.06 -0.04 1.64 1.49 3h6eA1 LEU 229 HB3 -0.05 0.10 -0.12 -0.04 1.64 1.52 3h6eA1 LEU 229 HG -0.06 0.04 -0.25 -0.04 1.64 1.32 3h6eA1 LEU 229 HD13 -0.05 -0.01 -0.30 -0.04 0.93 0.54 3h6eA1 LEU 229 HD23 -0.08 0.01 -0.23 -0.04 0.89 0.54 3h6eA1 HIS 230 H 0.09 0.09 0.06 -0.55 8.41 8.10 3h6eA1 HIS 230 HA 0.04 0.36 0.64 -0.75 4.63 4.91 3h6eA1 HIS 230 HB2 -0.03 -0.00 -0.13 -0.04 3.26 3.07 3h6eA1 HIS 230 HB3 -0.03 -0.02 -0.01 -0.04 3.20 3.10 3h6eA1 HIS 230 HD2 0.08 0.20 -0.19 -0.04 6.97 7.01 3h6eA1 HIS 230 HE1 -0.01 0.14 0.03 -0.04 7.75 7.87 3h6eA1 ASP 231 H -0.11 0.80 0.17 -0.55 8.40 8.71 3h6eA1 ASP 231 HA -0.08 0.07 0.27 -0.75 4.63 4.14 3h6eA1 ASP 231 HB2 -0.25 -0.07 0.17 -0.04 2.71 2.52 3h6eA1 ASP 231 HB3 -0.15 0.06 -0.03 -0.04 2.70 2.53 3h6eA1 SER 232 H -0.98 0.09 -0.18 -0.55 8.46 6.84 3h6eA1 SER 232 HA -0.07 0.04 0.19 -0.75 4.49 3.89 3h6eA1 SER 232 HB2 0.05 -0.01 0.04 -0.04 3.95 3.98 3h6eA1 SER 232 HB3 0.05 0.12 -0.07 -0.04 3.93 4.00 3h6eA1 ASN 233 H -0.04 0.17 -0.31 -0.55 8.53 7.81 3h6eA1 ASN 233 HA 0.01 0.13 0.50 -0.75 4.76 4.66 3h6eA1 ASN 233 HB2 0.01 -0.01 0.04 -0.04 2.88 2.89 3h6eA1 ASN 233 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.78 3h6eA1 ASN 233 HD21 0.03 0.33 0.03 -0.04 7.03 7.38 3h6eA1 ASN 233 HD22 0.02 -0.10 0.07 -0.04 7.74 7.68 3h6eA1 ALA 234 H -0.06 0.52 -0.26 -0.55 8.40 8.06 3h6eA1 ALA 234 HA -0.08 0.03 0.35 -0.75 4.34 3.88 3h6eA1 ALA 234 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 3h6eA1 ALA 235 H -0.01 0.29 -0.20 -0.55 8.40 7.93 3h6eA1 ALA 235 HA 0.03 0.00 0.37 -0.75 4.34 3.99 3h6eA1 ALA 235 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 3h6eA1 LEU 236 H 0.01 0.17 -0.43 -0.55 8.37 7.57 3h6eA1 LEU 236 HA 0.05 0.06 0.44 -0.75 4.35 4.14 3h6eA1 LEU 236 HB2 0.02 0.04 0.15 -0.04 1.64 1.80 3h6eA1 LEU 236 HB3 0.03 0.06 -0.04 -0.04 1.64 1.65 3h6eA1 LEU 236 HG 0.04 0.04 -0.00 -0.04 1.64 1.68 3h6eA1 LEU 236 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 3h6eA1 LEU 236 HD23 0.06 0.01 -0.08 -0.04 0.89 0.84 3h6eA1 LEU 237 H -0.03 0.51 -0.05 -0.55 8.37 8.25 3h6eA1 LEU 237 HA -0.04 0.07 0.39 -0.75 4.35 4.02 3h6eA1 LEU 237 HB2 -0.11 0.05 0.11 -0.04 1.64 1.64 3h6eA1 LEU 237 HB3 -0.18 0.14 -0.12 -0.04 1.64 1.44 3h6eA1 LEU 237 HG -0.07 -0.07 -0.04 -0.04 1.64 1.41 3h6eA1 LEU 237 HD13 -0.15 -0.00 -0.25 -0.04 0.93 0.49 3h6eA1 LEU 237 HD23 -0.07 0.02 -0.10 -0.04 0.89 0.69 3h6eA1 ALA 238 H -0.06 0.41 -0.22 -0.55 8.40 7.99 3h6eA1 ALA 238 HA -0.01 0.07 0.31 -0.75 4.34 3.96 3h6eA1 ALA 238 HB3 0.08 -0.02 0.05 -0.04 1.41 1.48 3h6eA1 ALA 239 H 0.06 0.65 -0.05 -0.55 8.40 8.51 3h6eA1 ALA 239 HA 0.33 -0.09 0.34 -0.75 4.34 4.17 3h6eA1 ALA 239 HB3 0.14 0.01 0.06 -0.04 1.41 1.59 3h6eA1 ARG 240 H 0.03 0.57 -0.38 -0.55 8.46 8.13 3h6eA1 ARG 240 HA 0.06 -0.07 0.43 -0.75 4.34 4.00 3h6eA1 ARG 240 HB2 0.00 0.07 0.09 -0.04 1.90 2.03 3h6eA1 ARG 240 HB3 0.02 0.02 0.13 -0.04 1.80 1.92 3h6eA1 ARG 240 HG2 0.05 -0.03 -0.08 -0.04 1.67 1.57 3h6eA1 ARG 240 HG3 0.04 0.13 -0.04 -0.04 1.67 1.75 3h6eA1 ARG 240 HD2 0.03 0.21 0.02 -0.04 3.22 3.44 3h6eA1 ARG 240 HD3 0.04 -0.05 -0.06 -0.04 3.22 3.11 3h6eA1 GLY 241 H -0.08 0.59 -0.41 -0.55 8.43 7.98 3h6eA1 GLY 241 HA2 -0.04 0.15 0.61 -0.51 4.01 4.21 3h6eA1 GLY 241 HA3 -0.10 -0.02 0.38 -0.51 4.01 3.76 3h6eA1 PHE 242 H -0.15 0.31 -0.08 -0.55 8.34 7.86 3h6eA1 PHE 242 HA -0.03 0.03 0.47 -0.75 4.62 4.34 3h6eA1 PHE 242 HB2 -0.06 0.17 0.14 -0.04 3.15 3.36 3h6eA1 PHE 242 HB3 -0.11 -0.20 0.05 -0.04 3.06 2.76 3h6eA1 PHE 242 HD2 -0.03 0.07 0.04 -0.04 7.28 7.32 3h6eA1 PHE 242 HE2 -0.02 0.05 -0.22 -0.04 7.38 7.15 3h6eA1 PHE 242 HZ -0.03 -0.03 -0.09 -0.04 7.32 7.13 3h6eA1 ALA 243 H 0.12 0.08 0.18 -0.55 8.40 8.24 3h6eA1 ALA 243 HA 0.03 0.20 0.30 -0.75 4.34 4.12 3h6eA1 ALA 243 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 3h6eA1 GLU 244 H -0.03 -0.04 -0.27 -0.55 8.60 7.71 3h6eA1 GLU 244 HA -0.01 0.13 0.48 -0.75 4.29 4.14 3h6eA1 GLU 244 HB2 -0.42 -0.06 -0.06 -0.04 2.09 1.51 3h6eA1 GLU 244 HB3 -0.17 0.07 -0.04 -0.04 1.99 1.81 3h6eA1 GLU 244 HG2 -0.19 0.03 -0.04 -0.04 2.34 2.10 3h6eA1 GLU 244 HG3 -0.05 0.03 -0.05 -0.04 2.34 2.23 3h6eA1 ILE 245 H 0.05 0.13 -0.44 -0.55 8.25 7.43 3h6eA1 ILE 245 HA 0.05 0.12 0.52 -0.75 4.18 4.12 3h6eA1 ILE 245 HB 0.11 0.11 0.16 -0.04 1.89 2.24 3h6eA1 ILE 245 HG12 0.07 -0.20 -0.08 -0.04 1.49 1.24 3h6eA1 ILE 245 HG13 0.17 0.01 -0.07 -0.04 1.21 1.27 3h6eA1 ILE 245 HG23 0.08 -0.00 -0.33 -0.04 0.93 0.64 3h6eA1 ILE 245 HD13 0.00 -0.01 -0.34 -0.04 0.88 0.50 3h6eA1 ALA 246 H 0.06 0.27 0.03 -0.55 8.40 8.21 3h6eA1 ALA 246 HA 0.02 0.48 0.46 -0.75 4.34 4.55 3h6eA1 ALA 246 HB3 0.02 -0.00 -0.06 -0.04 1.41 1.33 3h6eA1 ASP 247 H 0.01 0.05 0.20 -0.55 8.40 8.12 3h6eA1 ASP 247 HA 0.00 0.18 0.72 -0.75 4.63 4.77 3h6eA1 ASP 247 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.68 3h6eA1 ASP 247 HB3 -0.00 -0.03 0.00 -0.04 2.70 2.63 3h6eA1 ASN 248 H 0.02 0.52 0.06 -0.55 8.53 8.58 3h6eA1 ASN 248 HA 0.02 -0.05 0.41 -0.75 4.76 4.39 3h6eA1 ASN 248 HB2 0.04 0.18 0.02 -0.04 2.88 3.09 3h6eA1 ASN 248 HB3 0.04 -0.10 0.11 -0.04 2.79 2.80 3h6eA1 ASN 248 HD21 0.03 -0.11 -0.06 -0.04 7.03 6.84 3h6eA1 ASN 248 HD22 0.04 0.46 -0.07 -0.04 7.74 8.13 3h6eA1 GLU 249 H 0.03 -0.01 0.17 -0.55 8.60 8.24 3h6eA1 GLU 249 HA 0.03 0.26 0.64 -0.75 4.29 4.46 3h6eA1 GLU 249 HB2 0.02 -0.07 0.22 -0.04 2.09 2.23 3h6eA1 GLU 249 HB3 0.03 -0.01 0.12 -0.04 1.99 2.09 3h6eA1 GLU 249 HG2 0.02 -0.22 0.23 -0.04 2.34 2.34 3h6eA1 GLU 249 HG3 0.02 -0.05 0.09 -0.04 2.34 2.36 3h6eA1 ALA 250 H 0.04 0.48 0.33 -0.55 8.40 8.71 3h6eA1 ALA 250 HA 0.07 0.16 0.86 -0.75 4.34 4.67 3h6eA1 ALA 250 HB3 0.07 0.00 -0.19 -0.04 1.41 1.25 3h6eA1 THR 251 H 0.08 0.73 0.36 -0.55 8.28 8.89 3h6eA1 THR 251 HA 0.07 0.12 0.98 -0.75 4.39 4.81 3h6eA1 THR 251 HB 0.07 -0.01 0.09 -0.04 4.32 4.42 3h6eA1 THR 251 HG23 0.08 0.01 -0.20 -0.04 1.22 1.08 3h6eA1 VAL 252 H 0.08 0.25 0.15 -0.55 8.24 8.17 3h6eA1 VAL 252 HA 0.09 0.14 1.06 -0.75 4.13 4.66 3h6eA1 VAL 252 HB 0.08 0.00 0.10 -0.04 2.12 2.25 3h6eA1 VAL 252 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.81 3h6eA1 VAL 252 HG23 0.09 0.00 -0.10 -0.04 0.95 0.91 3h6eA1 LEU 253 H 0.09 0.71 0.21 -0.55 8.37 8.83 3h6eA1 LEU 253 HA 0.10 0.37 1.08 -0.75 4.35 5.14 3h6eA1 LEU 253 HB2 0.12 0.02 -0.12 -0.04 1.64 1.62 3h6eA1 LEU 253 HB3 0.11 -0.06 0.05 -0.04 1.64 1.71 3h6eA1 LEU 253 HG 0.09 0.00 -0.39 -0.04 1.64 1.30 3h6eA1 LEU 253 HD13 0.23 0.02 -0.31 -0.04 0.93 0.83 3h6eA1 LEU 253 HD23 0.32 -0.02 -0.13 -0.04 0.89 1.02 3h6eA1 SER 254 H 0.07 0.61 0.26 -0.55 8.46 8.85 3h6eA1 SER 254 HA 0.01 0.01 0.73 -0.75 4.49 4.49 3h6eA1 SER 254 HB2 0.04 -0.06 0.05 -0.04 3.95 3.94 3h6eA1 SER 254 HB3 0.05 0.00 0.02 -0.04 3.93 3.97 3h6eA1 THR 255 H -0.06 0.16 0.17 -0.55 8.28 8.00 3h6eA1 THR 255 HA -0.59 0.30 1.03 -0.75 4.39 4.38 3h6eA1 THR 255 HB -1.30 -0.08 0.09 -0.04 4.32 2.99 3h6eA1 THR 255 HG23 -0.59 0.07 -0.23 -0.04 1.22 0.43 3h6eA1 GLY 256 H -0.10 0.31 0.11 -0.55 8.43 8.21 3h6eA1 GLY 256 HA2 0.30 -0.04 0.37 -0.51 4.01 4.13 3h6eA1 GLY 256 HA3 0.14 0.12 0.55 -0.51 4.01 4.31 3h6eA1 THR 257 H 0.14 0.15 0.09 -0.55 8.28 8.11 3h6eA1 THR 257 HA -0.01 -0.01 0.40 -0.75 4.39 4.02 3h6eA1 THR 257 HB 0.15 -0.02 0.08 -0.04 4.32 4.49 3h6eA1 THR 257 HG23 -0.22 0.03 -0.14 -0.04 1.22 0.84 3h6eA1 TRP 258 H 0.30 0.04 -0.21 -0.55 7.97 7.55 3h6eA1 TRP 258 HA -0.06 0.29 0.70 -0.75 4.62 4.81 3h6eA1 TRP 258 HB2 0.03 -0.11 -0.03 -0.04 3.23 3.08 3h6eA1 TRP 258 HB3 0.02 0.12 -0.19 -0.04 3.23 3.14 3h6eA1 TRP 258 HD1 0.01 -0.12 -0.12 -0.04 7.22 6.95 3h6eA1 TRP 258 HE1 -0.04 -0.00 -0.09 -0.04 10.20 10.03 3h6eA1 TRP 258 HE3 0.02 0.08 -0.01 -0.04 7.59 7.64 3h6eA1 TRP 258 HZ2 -0.03 0.02 -0.06 -0.04 7.44 7.32 3h6eA1 TRP 258 HZ3 0.15 0.04 -0.13 -0.04 7.13 7.15 3h6eA1 TRP 258 HH2 0.46 0.07 -0.04 -0.04 7.19 7.63 3h6eA1 PHE 259 H -0.04 0.76 0.52 -0.55 8.34 9.03 3h6eA1 PHE 259 HA -0.08 0.23 1.05 -0.75 4.62 5.07 3h6eA1 PHE 259 HB2 -1.24 0.14 0.20 -0.04 3.15 2.21 3h6eA1 PHE 259 HB3 -0.18 0.04 0.01 -0.04 3.06 2.89 3h6eA1 PHE 259 HD2 -0.22 0.01 -0.19 -0.04 7.28 6.84 3h6eA1 PHE 259 HE2 -1.04 0.05 -0.01 -0.04 7.38 6.34 3h6eA1 PHE 259 HZ -1.97 -0.04 -0.08 -0.04 7.32 5.19 3h6eA1 ILE 260 H 0.10 0.70 0.24 -0.55 8.25 8.73 3h6eA1 ILE 260 HA 0.21 0.27 1.15 -0.75 4.18 5.05 3h6eA1 ILE 260 HB 0.10 -0.11 0.08 -0.04 1.89 1.93 3h6eA1 ILE 260 HG12 0.16 0.08 -0.23 -0.04 1.49 1.46 3h6eA1 ILE 260 HG13 0.22 -0.08 -0.58 -0.04 1.21 0.73 3h6eA1 ILE 260 HG23 0.09 0.01 -0.16 -0.04 0.93 0.82 3h6eA1 ILE 260 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 3h6eA1 ALA 261 H 0.18 0.79 0.28 -0.55 8.40 9.11 3h6eA1 ALA 261 HA 0.12 0.22 0.80 -0.75 4.34 4.73 3h6eA1 ALA 261 HB3 0.15 0.01 0.02 -0.04 1.41 1.55 3h6eA1 ARG 263 HA 0.06 -0.19 0.45 -0.75 4.34 3.91 3h6eA1 ARG 263 HB2 0.06 -0.12 -0.08 -0.04 1.90 1.73 3h6eA1 ARG 263 HB3 0.06 0.10 0.07 -0.04 1.80 1.98 3h6eA1 ARG 263 HG2 0.04 0.00 -0.44 -0.04 1.67 1.24 3h6eA1 ARG 263 HG3 0.05 -0.04 -0.18 -0.04 1.67 1.46 3h6eA1 ARG 263 HD2 0.05 -0.07 -0.42 -0.04 3.22 2.73 3h6eA1 ARG 263 HD3 0.04 0.09 -0.11 -0.04 3.22 3.21 3h6eA1 LEU 264 H 0.05 0.81 0.34 -0.55 8.37 9.02 3h6eA1 LEU 264 HA 0.04 0.18 0.94 -0.75 4.35 4.76 3h6eA1 LEU 264 HB2 0.04 0.02 0.26 -0.04 1.64 1.92 3h6eA1 LEU 264 HB3 0.04 0.00 0.07 -0.04 1.64 1.71 3h6eA1 LEU 264 HG 0.06 -0.08 -0.12 -0.04 1.64 1.45 3h6eA1 LEU 264 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.82 3h6eA1 LEU 264 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 3h6eA1 PRO 265 HA 0.03 -0.07 0.37 -0.51 4.44 4.26 3h6eA1 PRO 265 HB2 0.02 0.12 0.06 -0.04 2.28 2.44 3h6eA1 PRO 265 HB3 0.02 -0.03 0.09 -0.04 2.02 2.06 3h6eA1 PRO 265 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 3h6eA1 PRO 265 HG3 0.03 0.04 0.01 -0.04 2.03 2.07 3h6eA1 PRO 265 HD2 0.03 0.11 0.21 -0.04 3.68 4.00 3h6eA1 PRO 265 HD3 0.04 0.52 -0.05 -0.04 3.65 4.12 3h6eA1 ALA 266 H 0.02 0.04 0.24 -0.55 8.40 8.15 3h6eA1 ALA 266 HA 0.00 0.24 0.77 -0.75 4.34 4.60 3h6eA1 ALA 266 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 3h6eA1 THR 267 H 0.01 0.02 0.04 -0.55 8.28 7.80 3h6eA1 THR 267 HA 0.01 0.21 0.86 -0.75 4.39 4.71 3h6eA1 THR 267 HB 0.01 0.08 0.09 -0.04 4.32 4.46 3h6eA1 THR 267 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.07 3h6eA1 PRO 268 HA 0.01 0.10 0.59 -0.51 4.44 4.63 3h6eA1 PRO 268 HB2 0.00 -0.03 0.02 -0.04 2.28 2.23 3h6eA1 PRO 268 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 3h6eA1 PRO 268 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 3h6eA1 PRO 268 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 3h6eA1 PRO 268 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 3h6eA1 PRO 268 HD3 0.00 0.16 0.19 -0.04 3.65 3.97 3h6eA1 VAL 269 H 0.01 0.19 0.22 -0.55 8.24 8.11 3h6eA1 VAL 269 HA 0.01 0.20 0.92 -0.75 4.13 4.51 3h6eA1 VAL 269 HB 0.02 -0.02 0.01 -0.04 2.12 2.09 3h6eA1 VAL 269 HG13 0.02 0.08 -0.15 -0.04 0.97 0.88 3h6eA1 VAL 269 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.90 3h6eA1 ASP 270 H 0.01 0.23 0.05 -0.55 8.40 8.15 3h6eA1 ASP 270 HA 0.00 0.13 0.75 -0.75 4.63 4.75 3h6eA1 ASP 270 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 3h6eA1 ASP 270 HB3 0.01 0.05 0.21 -0.04 2.70 2.93 3h6eA1 THR 271 H -0.00 0.34 0.05 -0.55 8.28 8.12 3h6eA1 THR 271 HA 0.02 0.16 0.35 -0.75 4.39 4.17 3h6eA1 THR 271 HB -0.03 0.03 -0.00 -0.04 4.32 4.27 3h6eA1 THR 271 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 3h6eA1 ALA 272 H -0.02 0.06 -0.12 -0.55 8.40 7.78 3h6eA1 ALA 272 HA -0.05 0.15 0.49 -0.75 4.34 4.18 3h6eA1 ALA 272 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 3h6eA1 THR 273 H 0.03 0.25 -0.73 -0.55 8.28 7.28 3h6eA1 THR 273 HA 0.05 0.09 0.62 -0.75 4.39 4.40 3h6eA1 THR 273 HB 0.02 -0.11 0.01 -0.04 4.32 4.20 3h6eA1 THR 273 HG23 0.03 0.11 -0.09 -0.04 1.22 1.24 3h6eA1 LEU 274 H 0.11 0.48 -0.17 -0.55 8.37 8.24 3h6eA1 LEU 274 HA 0.09 0.13 0.38 -0.75 4.35 4.20 3h6eA1 LEU 274 HB2 0.27 0.05 0.05 -0.04 1.64 1.97 3h6eA1 LEU 274 HB3 0.21 -0.01 -0.10 -0.04 1.64 1.70 3h6eA1 LEU 274 HG 0.07 -0.08 0.09 -0.04 1.64 1.68 3h6eA1 LEU 274 HD13 0.09 -0.01 0.02 -0.04 0.93 0.98 3h6eA1 LEU 274 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 3h6eA1 PRO 275 HA -0.05 0.04 0.51 -0.51 4.44 4.43 3h6eA1 PRO 275 HB2 -0.06 -0.08 0.19 -0.04 2.28 2.29 3h6eA1 PRO 275 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 3h6eA1 PRO 275 HG2 -0.01 0.07 0.12 -0.04 2.03 2.17 3h6eA1 PRO 275 HG3 -0.00 0.08 0.12 -0.04 2.03 2.19 3h6eA1 PRO 275 HD2 0.04 0.11 0.13 -0.04 3.68 3.92 3h6eA1 PRO 275 HD3 0.05 0.20 0.26 -0.04 3.65 4.12 3h6eA1 GLU 276 H -0.35 0.25 0.20 -0.55 8.60 8.16 3h6eA1 GLU 276 HA -0.74 0.19 0.34 -0.75 4.29 3.33 3h6eA1 GLU 276 HB2 -1.90 0.04 0.10 -0.04 2.09 0.29 3h6eA1 GLU 276 HB3 -0.48 -0.05 0.14 -0.04 1.99 1.56 3h6eA1 GLU 276 HG2 -0.33 0.03 -0.17 -0.04 2.34 1.83 3h6eA1 GLU 276 HG3 -0.64 0.07 0.08 -0.04 2.34 1.81 3h6eA1 ALA 277 H -0.18 0.06 -0.19 -0.55 8.40 7.54 3h6eA1 ALA 277 HA -0.14 0.11 0.39 -0.75 4.34 3.94 3h6eA1 ALA 277 HB3 -0.08 -0.00 0.07 -0.04 1.41 1.35 3h6eA1 ARG 278 H -0.11 0.31 -0.48 -0.55 8.46 7.63 3h6eA1 ARG 278 HA -0.09 0.31 0.88 -0.75 4.34 4.68 3h6eA1 ARG 278 HB2 -0.08 -0.02 0.11 -0.04 1.90 1.87 3h6eA1 ARG 278 HB3 -0.10 -0.03 0.22 -0.04 1.80 1.86 3h6eA1 ARG 278 HG2 -0.17 0.46 0.21 -0.04 1.67 2.12 3h6eA1 ARG 278 HG3 -0.10 -0.12 -0.16 -0.04 1.67 1.25 3h6eA1 ARG 278 HD2 -0.10 -0.05 0.02 -0.04 3.22 3.06 3h6eA1 ARG 278 HD3 -0.08 -0.08 0.03 -0.04 3.22 3.05 3h6eA1 ASP 279 H -0.07 0.29 -0.34 -0.55 8.40 7.73 3h6eA1 ASP 279 HA 0.02 0.05 0.33 -0.75 4.63 4.27 3h6eA1 ASP 279 HB2 0.10 0.18 -0.43 -0.04 2.71 2.52 3h6eA1 ASP 279 HB3 0.18 0.24 0.29 -0.04 2.70 3.36 3h6eA1 CYS 280 H -0.03 0.15 -0.01 -0.55 8.50 8.07 3h6eA1 CYS 280 HA 0.10 0.18 1.08 -0.75 4.58 5.19 3h6eA1 CYS 280 HB2 0.08 -0.09 -0.14 -0.04 2.97 2.79 3h6eA1 CYS 280 HB3 0.14 0.08 0.12 -0.04 2.97 3.26 3h6eA1 LEU 281 H 0.15 0.74 0.38 -0.55 8.37 9.09 3h6eA1 LEU 281 HA 0.37 0.09 0.52 -0.75 4.35 4.58 3h6eA1 LEU 281 HB2 0.17 0.10 0.24 -0.04 1.64 2.11 3h6eA1 LEU 281 HB3 0.16 0.07 -0.12 -0.04 1.64 1.71 3h6eA1 LEU 281 HG 0.11 0.00 -0.23 -0.04 1.64 1.48 3h6eA1 LEU 281 HD13 0.14 -0.02 -0.10 -0.04 0.93 0.91 3h6eA1 LEU 281 HD23 0.07 -0.01 -0.28 -0.04 0.89 0.62 3h6eA1 VAL 282 H 0.06 0.58 0.33 -0.55 8.24 8.67 3h6eA1 VAL 282 HA 0.05 0.23 1.17 -0.75 4.13 4.83 3h6eA1 VAL 282 HB -0.04 0.01 0.20 -0.04 2.12 2.25 3h6eA1 VAL 282 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 3h6eA1 VAL 282 HG23 -0.06 -0.02 -0.12 -0.04 0.95 0.71 3h6eA1 ASN 283 H 0.06 0.60 0.19 -0.55 8.53 8.83 3h6eA1 ASN 283 HA 0.02 0.42 0.91 -0.75 4.76 5.36 3h6eA1 ASN 283 HB2 0.05 0.18 0.06 -0.04 2.88 3.12 3h6eA1 ASN 283 HB3 0.02 -0.16 0.11 -0.04 2.79 2.72 3h6eA1 ASN 283 HD21 0.04 -0.09 -0.03 -0.04 7.03 6.91 3h6eA1 ASN 283 HD22 -0.03 0.26 0.09 -0.04 7.74 8.02 3h6eA1 VAL 284 H -0.01 0.17 0.14 -0.55 8.24 7.99 3h6eA1 VAL 284 HA 0.05 0.31 0.74 -0.75 4.13 4.48 3h6eA1 VAL 284 HB -0.11 -0.14 -0.08 -0.04 2.12 1.76 3h6eA1 VAL 284 HG13 -0.01 0.05 -0.32 -0.04 0.97 0.65 3h6eA1 VAL 284 HG23 0.17 0.03 -0.32 -0.04 0.95 0.79 3h6eA1 ASP 285 H 0.05 0.71 0.10 -0.55 8.40 8.70 3h6eA1 ASP 285 HA 0.02 0.14 0.74 -0.75 4.63 4.77 3h6eA1 ASP 285 HB2 0.08 -0.08 0.15 -0.04 2.71 2.82 3h6eA1 ASP 285 HB3 0.06 0.21 0.03 -0.04 2.70 2.96 3h6eA1 VAL 286 H -0.01 0.25 0.14 -0.55 8.24 8.07 3h6eA1 VAL 286 HA -0.10 -0.04 0.36 -0.75 4.13 3.59 3h6eA1 VAL 286 HB -0.19 -0.06 0.13 -0.04 2.12 1.96 3h6eA1 VAL 286 HG13 -0.08 0.00 0.03 -0.04 0.97 0.88 3h6eA1 VAL 286 HG23 -0.32 0.05 -0.07 -0.04 0.95 0.57 3h6eA1 HIS 287 H 0.08 0.02 -0.58 -0.55 8.41 7.38 3h6eA1 HIS 287 HA -0.01 0.17 0.74 -0.75 4.63 4.78 3h6eA1 HIS 287 HB2 0.00 -0.02 -0.00 -0.04 3.26 3.20 3h6eA1 HIS 287 HB3 0.00 0.07 0.10 -0.04 3.20 3.33 3h6eA1 HIS 287 HD2 -0.01 0.01 0.00 -0.04 6.97 6.93 3h6eA1 HIS 287 HE1 -0.02 0.07 -0.05 -0.04 7.75 7.71 3h6eA1 GLY 288 H 0.03 0.65 -0.23 -0.55 8.43 8.34 3h6eA1 GLY 288 HA2 0.05 -0.04 0.21 -0.51 4.01 3.72 3h6eA1 GLY 288 HA3 0.09 0.15 0.51 -0.51 4.01 4.25 3h6eA1 ARG 289 H 0.10 -0.12 -0.37 -0.55 8.46 7.51 3h6eA1 ARG 289 HA 0.06 0.22 0.58 -0.75 4.34 4.45 3h6eA1 ARG 289 HB2 0.06 -0.19 0.04 -0.04 1.90 1.77 3h6eA1 ARG 289 HB3 0.04 0.20 -0.05 -0.04 1.80 1.95 3h6eA1 ARG 289 HG2 0.02 0.05 -0.00 -0.04 1.67 1.70 3h6eA1 ARG 289 HG3 0.04 -0.00 -0.10 -0.04 1.67 1.57 3h6eA1 ARG 289 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.14 3h6eA1 ARG 289 HD3 -0.04 -0.06 -0.04 -0.04 3.22 3.04 3h6eA1 PRO 290 HA 0.06 0.15 0.49 -0.51 4.44 4.62 3h6eA1 PRO 290 HB2 0.03 0.00 0.07 -0.04 2.28 2.34 3h6eA1 PRO 290 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 3h6eA1 PRO 290 HG2 0.02 -0.03 0.07 -0.04 2.03 2.04 3h6eA1 PRO 290 HG3 0.03 0.07 -0.16 -0.04 2.03 1.93 3h6eA1 PRO 290 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 3h6eA1 PRO 290 HD3 0.05 0.29 0.29 -0.04 3.65 4.24 3h6eA1 VAL 291 H 0.05 0.88 0.17 -0.55 8.24 8.79 3h6eA1 VAL 291 HA 0.05 0.41 0.99 -0.75 4.13 4.82 3h6eA1 VAL 291 HB 0.05 -0.29 -0.21 -0.04 2.12 1.63 3h6eA1 VAL 291 HG13 0.06 0.06 -0.16 -0.04 0.97 0.88 3h6eA1 VAL 291 HG23 0.05 -0.00 -0.27 -0.04 0.95 0.68 3h6eA1 PRO 292 HA 0.06 -0.02 0.60 -0.51 4.44 4.58 3h6eA1 PRO 292 HB2 0.06 0.08 0.10 -0.04 2.28 2.47 3h6eA1 PRO 292 HB3 0.06 -0.03 0.11 -0.04 2.02 2.12 3h6eA1 PRO 292 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 3h6eA1 PRO 292 HG3 0.04 -0.11 0.01 -0.04 2.03 1.93 3h6eA1 PRO 292 HD2 0.05 0.31 0.22 -0.04 3.68 4.21 3h6eA1 PRO 292 HD3 0.04 0.17 -0.32 -0.04 3.65 3.50 3h6eA1 SER 293 H 0.09 0.47 0.53 -0.55 8.46 9.01 3h6eA1 SER 293 HA 0.09 0.51 1.22 -0.75 4.49 5.56 3h6eA1 SER 293 HB2 0.10 -0.15 -0.00 -0.04 3.95 3.86 3h6eA1 SER 293 HB3 0.09 -0.09 0.01 -0.04 3.93 3.90 3h6eA1 ALA 294 H 0.12 0.49 0.27 -0.55 8.40 8.74 3h6eA1 ALA 294 HA 0.13 0.20 0.89 -0.75 4.34 4.79 3h6eA1 ALA 294 HB3 0.12 0.01 0.02 -0.04 1.41 1.51 3h6eA1 ARG 295 H 0.20 0.68 0.36 -0.55 8.46 9.15 3h6eA1 ARG 295 HA 0.34 0.27 1.19 -0.75 4.34 5.39 3h6eA1 ARG 295 HB2 0.62 -0.09 0.06 -0.04 1.90 2.45 3h6eA1 ARG 295 HB3 0.29 -0.01 0.12 -0.04 1.80 2.16 3h6eA1 ARG 295 HG2 -0.09 -0.08 -0.09 -0.04 1.67 1.36 3h6eA1 ARG 295 HG3 0.10 -0.05 -0.20 -0.04 1.67 1.48 3h6eA1 ARG 295 HD2 0.04 0.02 -0.14 -0.04 3.22 3.09 3h6eA1 ARG 295 HD3 0.21 0.21 0.14 -0.04 3.22 3.73 3h6eA1 PHE 296 H 0.28 0.64 0.32 -0.55 8.34 9.03 3h6eA1 PHE 296 HA 0.20 0.06 0.20 -0.75 4.62 4.33 3h6eA1 PHE 296 HB2 0.03 0.00 0.13 -0.04 3.15 3.27 3h6eA1 PHE 296 HB3 0.10 0.18 0.07 -0.04 3.06 3.37 3h6eA1 PHE 296 HD2 -0.01 0.02 -0.12 -0.04 7.28 7.13 3h6eA1 PHE 296 HE2 -0.13 -0.03 -0.08 -0.04 7.38 7.11 3h6eA1 PHE 296 HZ -0.25 0.06 -0.01 -0.04 7.32 7.08 3h6eA1 GLY 298 HA2 -0.67 -0.01 0.29 -0.51 4.01 3.10 3h6eA1 GLY 298 HA3 -2.51 0.03 0.23 -0.51 4.01 1.26 3h6eA1 GLY 299 H -0.26 0.43 0.16 -0.55 8.43 8.22 3h6eA1 GLY 299 HA2 -0.12 -0.08 0.31 -0.51 4.01 3.62 3h6eA1 GLY 299 HA3 0.10 0.12 0.23 -0.51 4.01 3.95 3h6eA1 ARG 300 H -0.29 0.39 -0.17 -0.55 8.46 7.84 3h6eA1 ARG 300 HA -0.11 0.03 0.45 -0.75 4.34 3.95 3h6eA1 ARG 300 HB2 -0.28 -0.04 0.05 -0.04 1.90 1.59 3h6eA1 ARG 300 HB3 -0.36 0.07 0.06 -0.04 1.80 1.52 3h6eA1 ARG 300 HG2 -0.28 0.06 -0.07 -0.04 1.67 1.33 3h6eA1 ARG 300 HG3 -0.19 0.06 -0.34 -0.04 1.67 1.15 3h6eA1 ARG 300 HD2 -0.12 0.06 -0.02 -0.04 3.22 3.10 3h6eA1 ARG 300 HD3 -0.11 -0.07 0.09 -0.04 3.22 3.08 3h6eA1 GLU 301 H -0.21 0.25 -0.16 -0.55 8.60 7.93 3h6eA1 GLU 301 HA -0.14 0.13 0.50 -0.75 4.29 4.03 3h6eA1 GLU 301 HB2 -0.00 0.09 0.11 -0.04 2.09 2.25 3h6eA1 GLU 301 HB3 -0.07 0.00 0.06 -0.04 1.99 1.95 3h6eA1 GLU 301 HG2 -0.10 0.01 0.03 -0.04 2.34 2.23 3h6eA1 GLU 301 HG3 -0.12 0.04 0.11 -0.04 2.34 2.33 3h6eA1 ILE 302 H -0.12 0.54 -0.02 -0.55 8.25 8.10 3h6eA1 ILE 302 HA 0.03 0.07 0.40 -0.75 4.18 3.93 3h6eA1 ILE 302 HB 0.05 0.05 0.06 -0.04 1.89 2.01 3h6eA1 ILE 302 HG12 0.04 0.05 -0.06 -0.04 1.49 1.48 3h6eA1 ILE 302 HG13 -0.17 0.16 0.00 -0.04 1.21 1.16 3h6eA1 ILE 302 HG23 0.21 -0.03 -0.16 -0.04 0.93 0.91 3h6eA1 ILE 302 HD13 -0.18 -0.03 -0.12 -0.04 0.88 0.51 3h6eA1 GLU 303 H -0.00 0.44 -0.38 -0.55 8.60 8.11 3h6eA1 GLU 303 HA 0.03 -0.07 0.19 -0.75 4.29 3.70 3h6eA1 GLU 303 HB2 0.02 0.07 0.06 -0.04 2.09 2.21 3h6eA1 GLU 303 HB3 -0.02 0.15 0.02 -0.04 1.99 2.10 3h6eA1 GLU 303 HG2 -0.01 0.03 -0.17 -0.04 2.34 2.16 3h6eA1 GLU 303 HG3 -0.00 -0.11 -0.15 -0.04 2.34 2.04 3h6eA1 THR 304 H -0.05 0.39 -0.30 -0.55 8.28 7.77 3h6eA1 THR 304 HA -0.02 0.00 0.49 -0.75 4.39 4.10 3h6eA1 THR 304 HB -0.13 0.13 0.15 -0.04 4.32 4.42 3h6eA1 THR 304 HG23 -0.12 -0.01 -0.00 -0.04 1.22 1.04 3h6eA1 LEU 305 H 0.02 0.38 -0.27 -0.55 8.37 7.95 3h6eA1 LEU 305 HA 0.18 0.04 0.38 -0.75 4.35 4.19 3h6eA1 LEU 305 HB2 0.10 0.13 0.20 -0.04 1.64 2.03 3h6eA1 LEU 305 HB3 0.26 -0.05 -0.07 -0.04 1.64 1.75 3h6eA1 LEU 305 HG 0.10 -0.01 -0.02 -0.04 1.64 1.67 3h6eA1 LEU 305 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.92 3h6eA1 LEU 305 HD23 -0.16 0.05 -0.07 -0.04 0.89 0.67 3h6eA1 ILE 306 H 0.12 0.48 -0.03 -0.55 8.25 8.27 3h6eA1 ILE 306 HA 0.42 0.13 0.61 -0.75 4.18 4.59 3h6eA1 ILE 306 HB -0.09 -0.09 -0.00 -0.04 1.89 1.67 3h6eA1 ILE 306 HG12 0.07 -0.13 -0.16 -0.04 1.49 1.22 3h6eA1 ILE 306 HG13 0.08 0.33 -0.04 -0.04 1.21 1.53 3h6eA1 ILE 306 HG23 0.19 0.00 -0.04 -0.04 0.93 1.05 3h6eA1 ILE 306 HD13 -0.02 -0.04 -0.49 -0.04 0.88 0.29 3h6eA1 GLU 307 H 0.07 0.48 -0.41 -0.55 8.60 8.20 3h6eA1 GLU 307 HA 0.03 0.13 0.36 -0.75 4.29 4.06 3h6eA1 GLU 307 HB2 -0.03 0.09 -0.17 -0.04 2.09 1.93 3h6eA1 GLU 307 HB3 0.03 -0.10 -0.04 -0.04 1.99 1.83 3h6eA1 GLU 307 HG2 0.14 0.07 -0.04 -0.04 2.34 2.46 3h6eA1 GLU 307 HG3 0.32 0.16 -0.37 -0.04 2.34 2.40 3h6eA1 ILE 308 H -0.16 0.73 0.19 -0.55 8.25 8.47 3h6eA1 ILE 308 HA -0.06 0.24 1.01 -0.75 4.18 4.62 3h6eA1 ILE 308 HB -0.10 -0.13 0.08 -0.04 1.89 1.70 3h6eA1 ILE 308 HG12 -0.26 0.22 0.12 -0.04 1.49 1.54 3h6eA1 ILE 308 HG13 -0.22 -0.24 -0.06 -0.04 1.21 0.65 3h6eA1 ILE 308 HG23 -0.06 0.03 -0.16 -0.04 0.93 0.69 3h6eA1 ILE 308 HD13 -0.17 0.01 -0.02 -0.04 0.88 0.66 3h6eA1 ASP 309 H -0.06 0.22 0.14 -0.55 8.40 8.15 3h6eA1 ASP 309 HA -0.07 0.06 0.31 -0.75 4.63 4.19 3h6eA1 ASP 309 HB2 -0.06 0.00 0.09 -0.04 2.71 2.70 3h6eA1 ASP 309 HB3 -0.06 0.02 0.02 -0.04 2.70 2.64 3h6eA1 THR 310 H -0.12 0.04 -0.53 -0.55 8.28 7.13 3h6eA1 THR 310 HA -0.10 0.07 0.34 -0.75 4.39 3.94 3h6eA1 THR 310 HB -0.15 -0.02 0.02 -0.04 4.32 4.12 3h6eA1 THR 310 HG23 -0.18 0.02 -0.11 -0.04 1.22 0.90 3h6eA1 ARG 311 H -0.19 0.59 -0.33 -0.55 8.46 7.98 3h6eA1 ARG 311 HA -0.24 0.18 0.84 -0.75 4.34 4.37 3h6eA1 ARG 311 HB2 -0.42 0.21 0.13 -0.04 1.90 1.77 3h6eA1 ARG 311 HB3 -0.41 -0.05 0.14 -0.04 1.80 1.44 3h6eA1 ARG 311 HG2 -0.51 0.04 -0.20 -0.04 1.67 0.95 3h6eA1 ARG 311 HG3 -0.51 -0.11 -0.20 -0.04 1.67 0.81 3h6eA1 ARG 311 HD2 -1.85 -0.05 0.01 -0.04 3.22 1.29 3h6eA1 ARG 311 HD3 -1.42 -0.06 -0.03 -0.04 3.22 1.67 3h6eA1 ARG 312 H -0.11 0.34 -0.23 -0.55 8.46 7.91 3h6eA1 ARG 312 HA -0.03 0.04 0.44 -0.75 4.34 4.04 3h6eA1 ARG 312 HB2 -0.09 0.19 0.14 -0.04 1.90 2.10 3h6eA1 ARG 312 HB3 -0.11 -0.20 -0.06 -0.04 1.80 1.38 3h6eA1 ARG 312 HG2 -0.06 -0.02 -0.02 -0.04 1.67 1.52 3h6eA1 ARG 312 HG3 -0.06 0.02 -0.00 -0.04 1.67 1.59 3h6eA1 ARG 312 HD2 -0.07 0.03 0.06 -0.04 3.22 3.20 3h6eA1 ARG 312 HD3 -0.11 -0.05 -0.01 -0.04 3.22 3.01 3h6eA1 VAL 313 H 0.04 0.14 0.11 -0.55 8.24 7.99 3h6eA1 VAL 313 HA 0.03 0.16 0.24 -0.75 4.13 3.81 3h6eA1 VAL 313 HB 0.14 -0.01 0.11 -0.04 2.12 2.33 3h6eA1 VAL 313 HG13 0.13 0.02 0.07 -0.04 0.97 1.15 3h6eA1 VAL 313 HG23 0.24 -0.02 -0.12 -0.04 0.95 1.01 3h6eA1 ASP 314 H -0.09 -0.00 -0.65 -0.55 8.40 7.10 3h6eA1 ASP 314 HA -0.01 0.26 0.62 -0.75 4.63 4.75 3h6eA1 ASP 314 HB2 -0.12 0.07 -0.03 -0.04 2.71 2.58 3h6eA1 ASP 314 HB3 -0.27 -0.06 -0.21 -0.04 2.70 2.11 3h6eA1 ILE 315 H -0.04 0.33 -0.23 -0.55 8.25 7.76 3h6eA1 ILE 315 HA -0.03 -0.02 0.43 -0.75 4.18 3.81 3h6eA1 ILE 315 HB -0.03 0.08 0.07 -0.04 1.89 1.97 3h6eA1 ILE 315 HG12 -0.05 -0.05 0.02 -0.04 1.49 1.37 3h6eA1 ILE 315 HG13 -0.06 -0.07 0.02 -0.04 1.21 1.06 3h6eA1 ILE 315 HG23 -0.01 -0.05 -0.14 -0.04 0.93 0.69 3h6eA1 ILE 315 HD13 -0.07 0.04 -0.02 -0.04 0.88 0.78 3h6eA1 LYS 316 H -0.01 0.10 0.22 -0.55 8.42 8.18 3h6eA1 LYS 316 HA 0.02 0.15 0.25 -0.75 4.32 3.98 3h6eA1 LYS 316 HB2 0.00 -0.02 0.22 -0.04 1.87 2.03 3h6eA1 LYS 316 HB3 0.01 0.00 0.06 -0.04 1.79 1.83 3h6eA1 LYS 316 HG2 0.01 0.05 0.11 -0.04 1.46 1.58 3h6eA1 LYS 316 HG3 -0.00 0.06 0.20 -0.04 1.46 1.67 3h6eA1 LYS 316 HD2 -0.00 -0.03 0.08 -0.04 1.69 1.69 3h6eA1 LYS 316 HD3 0.00 0.01 0.05 -0.04 1.68 1.71 3h6eA1 LYS 316 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 3h6eA1 LYS 316 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 3h6eA1 PRO 317 HA 0.03 0.07 0.39 -0.51 4.44 4.42 3h6eA1 PRO 317 HB2 0.03 0.04 -0.05 -0.04 2.28 2.26 3h6eA1 PRO 317 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 3h6eA1 PRO 317 HG2 0.01 0.04 0.05 -0.04 2.03 2.10 3h6eA1 PRO 317 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 3h6eA1 PRO 317 HD2 0.01 0.06 0.02 -0.04 3.68 3.72 3h6eA1 PRO 317 HD3 0.01 0.10 0.19 -0.04 3.65 3.90 3h6eA1 ASP 318 H 0.05 0.29 -0.79 -0.55 8.40 7.40 3h6eA1 ASP 318 HA 0.18 0.04 0.55 -0.75 4.63 4.65 3h6eA1 ASP 318 HB2 0.06 0.34 0.00 -0.04 2.71 3.07 3h6eA1 ASP 318 HB3 0.16 -0.09 0.01 -0.04 2.70 2.74 3h6eA1 GLN 319 H 0.06 0.77 -0.00 -0.55 8.47 8.76 3h6eA1 GLN 319 HA 0.09 -0.01 0.29 -0.75 4.36 3.98 3h6eA1 GLN 319 HB2 0.05 0.09 0.17 -0.04 2.15 2.41 3h6eA1 GLN 319 HB3 0.05 -0.10 0.04 -0.04 2.02 1.97 3h6eA1 GLN 319 HG2 0.04 0.13 0.12 -0.04 2.40 2.65 3h6eA1 GLN 319 HG3 0.04 0.00 0.10 -0.04 2.39 2.49 3h6eA1 GLN 319 HE21 0.05 0.38 0.01 -0.04 6.97 7.37 3h6eA1 GLN 319 HE22 0.03 0.08 -0.63 -0.04 7.69 7.13 3h6eA1 PRO 320 HA 0.03 0.06 0.41 -0.51 4.44 4.43 3h6eA1 PRO 320 HB2 0.01 0.03 0.02 -0.04 2.28 2.29 3h6eA1 PRO 320 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 3h6eA1 PRO 320 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 3h6eA1 PRO 320 HG3 0.02 0.03 0.05 -0.04 2.03 2.10 3h6eA1 PRO 320 HD2 0.05 0.28 -0.25 -0.04 3.68 3.72 3h6eA1 PRO 320 HD3 0.04 0.15 0.09 -0.04 3.65 3.89 3h6eA1 ALA 321 H 0.05 0.27 -0.22 -0.55 8.40 7.96 3h6eA1 ALA 321 HA -0.09 0.04 0.46 -0.75 4.34 4.00 3h6eA1 ALA 321 HB3 -0.30 0.02 0.07 -0.04 1.41 1.16 3h6eA1 LEU 322 H 0.22 0.68 -0.01 -0.55 8.37 8.72 3h6eA1 LEU 322 HA 0.29 0.02 0.50 -0.75 4.35 4.41 3h6eA1 LEU 322 HB2 0.15 0.12 0.15 -0.04 1.64 2.01 3h6eA1 LEU 322 HB3 0.14 -0.06 -0.05 -0.04 1.64 1.62 3h6eA1 LEU 322 HG 0.14 -0.01 -0.08 -0.04 1.64 1.65 3h6eA1 LEU 322 HD13 0.25 0.00 -0.02 -0.04 0.93 1.12 3h6eA1 LEU 322 HD23 0.10 0.02 -0.20 -0.04 0.89 0.77 3h6eA1 LEU 323 H 0.08 0.75 -0.13 -0.55 8.37 8.53 3h6eA1 LEU 323 HA 0.05 0.00 0.33 -0.75 4.35 3.98 3h6eA1 LEU 323 HB2 0.05 0.18 0.12 -0.04 1.64 1.95 3h6eA1 LEU 323 HB3 0.03 0.06 0.12 -0.04 1.64 1.80 3h6eA1 LEU 323 HG 0.02 -0.02 -0.04 -0.04 1.64 1.56 3h6eA1 LEU 323 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3h6eA1 LEU 323 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 3h6eA1 ALA 324 H 0.02 0.84 0.08 -0.55 8.40 8.79 3h6eA1 ALA 324 HA 0.01 0.02 0.39 -0.75 4.34 4.00 3h6eA1 ALA 324 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 3h6eA1 ALA 325 H 0.06 0.35 -0.76 -0.55 8.40 7.50 3h6eA1 ALA 325 HA 0.04 0.01 0.54 -0.75 4.34 4.18 3h6eA1 ALA 325 HB3 0.12 0.01 -0.01 -0.04 1.41 1.49 3h6eA1 VAL 326 H 0.04 0.51 -0.25 -0.55 8.24 7.99 3h6eA1 VAL 326 HA 0.03 0.01 0.43 -0.75 4.13 3.85 3h6eA1 VAL 326 HB -0.00 0.13 0.13 -0.04 2.12 2.33 3h6eA1 VAL 326 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.73 3h6eA1 VAL 326 HG23 0.03 0.02 0.10 -0.04 0.95 1.06 3h6eA1 PRO 327 HA -0.01 0.10 0.33 -0.51 4.44 4.34 3h6eA1 PRO 327 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 3h6eA1 PRO 327 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 3h6eA1 PRO 327 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 3h6eA1 PRO 327 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 3h6eA1 PRO 327 HD2 0.02 0.22 -0.44 -0.04 3.68 3.43 3h6eA1 PRO 327 HD3 0.00 0.20 0.11 -0.04 3.65 3.92 3h6eA1 GLU 328 H 0.04 0.19 -0.27 -0.55 8.60 8.01 3h6eA1 GLU 328 HA 0.05 0.06 0.44 -0.75 4.29 4.07 3h6eA1 GLU 328 HB2 0.07 0.03 0.08 -0.04 2.09 2.23 3h6eA1 GLU 328 HB3 0.14 0.01 -0.06 -0.04 1.99 2.04 3h6eA1 GLU 328 HG2 0.08 -0.02 0.00 -0.04 2.34 2.36 3h6eA1 GLU 328 HG3 0.20 -0.01 0.00 -0.04 2.34 2.49 3h6eA1 VAL 329 H 0.08 0.34 -0.12 -0.55 8.24 7.99 3h6eA1 VAL 329 HA 0.16 -0.01 0.50 -0.75 4.13 4.03 3h6eA1 VAL 329 HB 0.05 0.10 0.24 -0.04 2.12 2.46 3h6eA1 VAL 329 HG13 0.16 0.01 -0.12 -0.04 0.97 0.97 3h6eA1 VAL 329 HG23 0.12 0.00 0.14 -0.04 0.95 1.17 3h6eA1 LEU 330 H 0.00 0.66 -0.09 -0.55 8.37 8.40 3h6eA1 LEU 330 HA -0.03 0.02 0.37 -0.75 4.35 3.95 3h6eA1 LEU 330 HB2 -0.07 0.14 0.09 -0.04 1.64 1.76 3h6eA1 LEU 330 HB3 -0.01 0.05 0.13 -0.04 1.64 1.78 3h6eA1 LEU 330 HG -0.03 0.16 -0.03 -0.04 1.64 1.71 3h6eA1 LEU 330 HD13 -0.34 -0.04 -0.01 -0.04 0.93 0.50 3h6eA1 LEU 330 HD23 -0.11 -0.05 -0.18 -0.04 0.89 0.51 3h6eA1 ARG 331 H 0.02 0.43 -0.05 -0.55 8.46 8.31 3h6eA1 ARG 331 HA 0.02 0.08 0.27 -0.75 4.34 3.96 3h6eA1 ARG 331 HB2 -0.12 0.01 0.10 -0.04 1.90 1.85 3h6eA1 ARG 331 HB3 -0.12 -0.07 0.12 -0.04 1.80 1.69 3h6eA1 ARG 331 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 3h6eA1 ARG 331 HG3 -0.03 0.13 0.10 -0.04 1.67 1.83 3h6eA1 ARG 331 HD2 -0.04 -0.05 0.03 -0.04 3.22 3.11 3h6eA1 ARG 331 HD3 -0.04 -0.05 0.05 -0.04 3.22 3.14 3h6eA1 HIS 332 H 0.13 0.39 -0.39 -0.55 8.41 7.99 3h6eA1 HIS 332 HA 0.05 0.12 0.91 -0.75 4.63 4.96 3h6eA1 HIS 332 HB2 0.06 0.18 0.13 -0.04 3.26 3.59 3h6eA1 HIS 332 HB3 0.05 -0.05 0.12 -0.04 3.20 3.28 3h6eA1 HIS 332 HD2 0.02 -0.00 0.05 -0.04 6.97 6.99 3h6eA1 HIS 332 HE1 0.01 -0.08 -0.02 -0.04 7.75 7.62 3h6eA1 GLY 333 H 0.19 0.44 -0.17 -0.55 8.43 8.34 3h6eA1 GLY 333 HA2 0.15 0.06 0.32 -0.51 4.01 4.03 3h6eA1 GLY 333 HA3 0.09 -0.04 0.36 -0.51 4.01 3.91 3h6eA1 ARG 334 H 0.25 0.26 -0.19 -0.55 8.46 8.24 3h6eA1 ARG 334 HA 0.20 0.50 0.55 -0.75 4.34 4.84 3h6eA1 ARG 334 HB2 0.23 -0.13 0.18 -0.04 1.90 2.14 3h6eA1 ARG 334 HB3 0.19 0.00 0.16 -0.04 1.80 2.12 3h6eA1 ARG 334 HG2 0.09 0.11 0.02 -0.04 1.67 1.86 3h6eA1 ARG 334 HG3 0.19 -0.05 0.03 -0.04 1.67 1.79 3h6eA1 ARG 334 HD2 0.06 -0.11 0.03 -0.04 3.22 3.16 3h6eA1 ARG 334 HD3 -0.04 0.05 -0.08 -0.04 3.22 3.11 3h6eA1 ILE 336 HA -0.56 -0.02 0.33 -0.75 4.18 3.17 3h6eA1 ILE 336 HB -0.33 -0.07 0.03 -0.04 1.89 1.48 3h6eA1 ILE 336 HG12 -2.40 -0.04 -0.05 -0.04 1.49 -1.05 3h6eA1 ILE 336 HG13 -0.79 0.02 -0.14 -0.04 1.21 0.26 3h6eA1 ILE 336 HG23 -0.65 -0.01 -0.24 -0.04 0.93 -0.01 3h6eA1 ILE 336 HD13 -0.28 -0.00 -0.13 -0.04 0.88 0.42 3h6eA1 LEU 337 H -0.31 0.58 0.27 -0.55 8.37 8.37 3h6eA1 LEU 337 HA 0.11 0.18 0.89 -0.75 4.35 4.77 3h6eA1 LEU 337 HB2 -0.19 -0.04 0.06 -0.04 1.64 1.42 3h6eA1 LEU 337 HB3 -0.20 0.09 0.00 -0.04 1.64 1.49 3h6eA1 LEU 337 HG -0.15 0.03 -0.10 -0.04 1.64 1.38 3h6eA1 LEU 337 HD13 -0.16 0.00 -0.13 -0.04 0.93 0.60 3h6eA1 LEU 337 HD23 -0.16 0.01 -0.24 -0.04 0.89 0.46 3h6eA1 PRO 338 HA 0.29 -0.11 0.44 -0.51 4.44 4.55 3h6eA1 PRO 338 HB2 -0.16 0.02 -0.02 -0.04 2.28 2.08 3h6eA1 PRO 338 HB3 0.11 -0.06 0.11 -0.04 2.02 2.13 3h6eA1 PRO 338 HG2 -0.73 0.03 0.05 -0.04 2.03 1.34 3h6eA1 PRO 338 HG3 0.29 0.02 0.05 -0.04 2.03 2.35 3h6eA1 PRO 338 HD2 -0.35 0.13 0.18 -0.04 3.68 3.60 3h6eA1 PRO 338 HD3 0.29 0.27 0.27 -0.04 3.65 4.44 3h6eA1 THR 339 H 0.11 0.85 0.21 -0.55 8.28 8.90 3h6eA1 THR 339 HA 0.21 -0.07 0.43 -0.75 4.39 4.21 3h6eA1 THR 339 HB 0.16 0.06 0.09 -0.04 4.32 4.59 3h6eA1 THR 339 HG23 0.09 0.04 -0.00 -0.04 1.22 1.31 3h6eA1 LEU 340 H 0.04 0.07 0.09 -0.55 8.37 8.02 3h6eA1 LEU 340 HA -0.21 0.27 0.75 -0.75 4.35 4.40 3h6eA1 LEU 340 HB2 -0.17 -0.09 0.13 -0.04 1.64 1.47 3h6eA1 LEU 340 HB3 -0.30 0.02 0.12 -0.04 1.64 1.43 3h6eA1 LEU 340 HG -0.91 0.09 -0.16 -0.04 1.64 0.62 3h6eA1 LEU 340 HD13 -0.35 -0.03 -0.10 -0.04 0.93 0.40 3h6eA1 LEU 340 HD23 -0.59 0.02 -0.03 -0.04 0.89 0.24 3h6eA1 ARG 342 HA 0.07 0.22 0.42 -0.75 4.34 4.29 3h6eA1 ARG 342 HB2 0.09 -0.07 0.14 -0.04 1.90 2.01 3h6eA1 ARG 342 HB3 0.09 -0.03 -0.03 -0.04 1.80 1.80 3h6eA1 ARG 342 HG2 0.07 0.03 -0.00 -0.04 1.67 1.73 3h6eA1 ARG 342 HG3 0.07 -0.07 0.02 -0.04 1.67 1.65 3h6eA1 ARG 342 HD2 0.12 0.20 0.19 -0.04 3.22 3.70 3h6eA1 ARG 342 HD3 0.11 0.03 0.01 -0.04 3.22 3.33 3h6eA1 GLY 343 H -0.09 0.60 0.28 -0.55 8.43 8.67 3h6eA1 GLY 343 HA2 -0.28 -0.04 0.33 -0.51 4.01 3.51 3h6eA1 GLY 343 HA3 -0.29 0.09 0.60 -0.51 4.01 3.90 3h6eA1 PHE 344 H 0.13 0.20 -0.12 -0.55 8.34 8.00 3h6eA1 PHE 344 HA 0.09 0.21 0.96 -0.75 4.62 5.13 3h6eA1 PHE 344 HB2 -0.05 -0.02 -0.09 -0.04 3.15 2.94 3h6eA1 PHE 344 HB3 0.01 -0.09 -0.03 -0.04 3.06 2.91 3h6eA1 PHE 344 HD2 0.26 0.07 -0.17 -0.04 7.28 7.40 3h6eA1 PHE 344 HE2 0.16 0.01 -0.02 -0.04 7.38 7.49 3h6eA1 PHE 344 HZ 0.09 -0.06 -0.03 -0.04 7.32 7.28 3h6eA1 GLY 345 H 0.30 0.14 0.10 -0.55 8.43 8.42 3h6eA1 GLY 345 HA2 0.29 0.43 0.55 -0.51 4.01 4.77 3h6eA1 GLY 345 HA3 0.23 -0.02 0.62 -0.51 4.01 4.33 3h6eA1 PRO 346 HA -0.16 0.19 0.56 -0.51 4.44 4.52 3h6eA1 PRO 346 HB2 -0.80 -0.03 -0.02 -0.04 2.28 1.39 3h6eA1 PRO 346 HB3 -0.31 0.04 0.06 -0.04 2.02 1.76 3h6eA1 PRO 346 HG2 -0.15 0.07 0.07 -0.04 2.03 1.97 3h6eA1 PRO 346 HG3 -0.04 0.11 0.03 -0.04 2.03 2.10 3h6eA1 PRO 346 HD2 -0.01 0.00 0.21 -0.04 3.68 3.84 3h6eA1 PRO 346 HD3 0.14 0.17 0.23 -0.04 3.65 4.14 3h6eA1 TYR 347 H 0.09 0.10 -0.27 -0.55 8.29 7.66 3h6eA1 TYR 347 HA -0.03 0.24 0.87 -0.75 4.56 4.88 3h6eA1 TYR 347 HB2 0.01 -0.04 0.12 -0.04 3.06 3.11 3h6eA1 TYR 347 HB3 -0.02 -0.01 0.07 -0.04 2.98 2.98 3h6eA1 TYR 347 HD2 -0.07 -0.01 -0.02 -0.04 7.15 7.00 3h6eA1 TYR 347 HE2 -0.06 -0.01 -0.02 -0.04 6.85 6.73 3h6eA1 PRO 348 HA -0.06 0.04 0.15 -0.51 4.44 4.06 3h6eA1 PRO 348 HB2 -0.70 -0.02 -0.02 -0.04 2.28 1.49 3h6eA1 PRO 348 HB3 -0.34 -0.03 -0.06 -0.04 2.02 1.56 3h6eA1 PRO 348 HG2 -0.17 0.09 0.03 -0.04 2.03 1.94 3h6eA1 PRO 348 HG3 -0.12 0.25 -0.08 -0.04 2.03 2.04 3h6eA1 PRO 348 HD2 -0.08 0.03 -0.02 -0.04 3.68 3.56 3h6eA1 PRO 348 HD3 -0.10 0.26 -0.82 -0.04 3.65 2.95 3h6eA1 HIS 349 H -0.03 0.11 -0.36 -0.55 8.41 7.58 3h6eA1 HIS 349 HA 0.03 0.20 0.87 -0.75 4.63 4.99 3h6eA1 HIS 349 HB2 0.01 0.01 0.00 -0.04 3.26 3.25 3h6eA1 HIS 349 HB3 0.01 -0.00 0.14 -0.04 3.20 3.31 3h6eA1 HIS 349 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.90 3h6eA1 HIS 349 HE1 -0.03 -0.00 -0.04 -0.04 7.75 7.63 3h6eA1 GLY 350 H 0.11 0.49 -0.25 -0.55 8.43 8.24 3h6eA1 GLY 350 HA2 0.05 -0.00 0.44 -0.51 4.01 3.98 3h6eA1 GLY 350 HA3 0.05 0.05 -0.05 -0.51 4.01 3.56 3h6eA1 ARG 351 H 0.01 0.08 0.25 -0.55 8.46 8.25 3h6eA1 ARG 351 HA 0.06 -0.02 0.63 -0.75 4.34 4.26 3h6eA1 ARG 351 HB2 0.01 -0.06 0.17 -0.04 1.90 1.98 3h6eA1 ARG 351 HB3 -0.02 0.00 0.23 -0.04 1.80 1.97 3h6eA1 ARG 351 HG2 -0.01 0.33 -0.27 -0.04 1.67 1.68 3h6eA1 ARG 351 HG3 0.02 -0.11 0.04 -0.04 1.67 1.58 3h6eA1 ARG 351 HD2 -0.02 -0.10 0.03 -0.04 3.22 3.09 3h6eA1 ARG 351 HD3 -0.04 0.01 0.04 -0.04 3.22 3.19 3h6eA1 PHE 352 H 0.17 0.12 0.19 -0.55 8.34 8.28 3h6eA1 PHE 352 HA -0.10 0.34 0.01 -0.75 4.62 4.11 3h6eA1 PHE 352 HB2 -0.08 0.20 -0.09 -0.04 3.15 3.15 3h6eA1 PHE 352 HB3 -0.04 -0.10 0.07 -0.04 3.06 2.94 3h6eA1 PHE 352 HD2 -0.17 0.11 -0.10 -0.04 7.28 7.08 3h6eA1 PHE 352 HE2 -0.30 -0.03 -0.11 -0.04 7.38 6.89 3h6eA1 PHE 352 HZ -0.14 -0.04 -0.11 -0.04 7.32 6.99 3h6eA1 ALA 353 H -0.92 0.29 0.19 -0.55 8.40 7.42 3h6eA1 ALA 353 HA -0.82 -0.09 0.34 -0.75 4.34 3.02 3h6eA1 ALA 353 HB3 -0.22 0.09 0.06 -0.04 1.41 1.30 3h6eA1 TRP 354 H -0.15 0.06 0.14 -0.55 7.97 7.48 3h6eA1 TRP 354 HA -0.15 0.21 0.82 -0.75 4.62 4.74 3h6eA1 TRP 354 HB2 -0.13 -0.04 0.10 -0.04 3.23 3.11 3h6eA1 TRP 354 HB3 -0.08 -0.07 -0.03 -0.04 3.23 3.01 3h6eA1 TRP 354 HD1 0.03 -0.02 -0.02 -0.04 7.22 7.16 3h6eA1 TRP 354 HE1 0.13 0.01 -0.04 -0.04 10.20 10.26 3h6eA1 TRP 354 HE3 -0.00 -0.05 -0.02 -0.04 7.59 7.47 3h6eA1 TRP 354 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.40 3h6eA1 TRP 354 HZ3 0.06 0.07 -0.15 -0.04 7.13 7.07 3h6eA1 TRP 354 HH2 0.06 0.00 0.00 -0.04 7.19 7.21 3h6eA1 ILE 355 H 0.47 0.29 0.04 -0.55 8.25 8.49 3h6eA1 ILE 355 HA 0.08 0.01 0.54 -0.75 4.18 4.06 3h6eA1 ILE 355 HB 0.09 0.07 0.08 -0.04 1.89 2.09 3h6eA1 ILE 355 HG12 0.00 -0.07 0.09 -0.04 1.49 1.47 3h6eA1 ILE 355 HG13 -0.01 0.12 -0.52 -0.04 1.21 0.76 3h6eA1 ILE 355 HG23 0.05 0.02 -0.10 -0.04 0.93 0.85 3h6eA1 ILE 355 HD13 -0.03 0.01 -0.08 -0.04 0.88 0.73 3h6eA1 ASN 356 H 0.04 0.09 0.05 -0.55 8.53 8.17 3h6eA1 ASN 356 HA -0.02 -0.03 0.30 -0.75 4.76 4.26 3h6eA1 ASN 356 HB2 0.09 0.23 0.09 -0.04 2.88 3.25 3h6eA1 ASN 356 HB3 0.01 -0.07 0.09 -0.04 2.79 2.78 3h6eA1 ASN 356 HD21 0.06 -0.13 -0.03 -0.04 7.03 6.89 3h6eA1 ASN 356 HD22 0.10 0.64 0.03 -0.04 7.74 8.47 3h6eA1 ARG 357 H -0.09 -0.00 -0.11 -0.55 8.46 7.72 3h6eA1 ARG 357 HA -0.62 0.14 0.38 -0.75 4.34 3.48 3h6eA1 ARG 357 HB2 -0.76 -0.04 0.03 -0.04 1.90 1.10 3h6eA1 ARG 357 HB3 -0.33 -0.09 0.07 -0.04 1.80 1.42 3h6eA1 ARG 357 HG2 -0.48 -0.10 -0.18 -0.04 1.67 0.87 3h6eA1 ARG 357 HG3 -0.91 0.33 -0.21 -0.04 1.67 0.84 3h6eA1 ARG 357 HD2 -1.58 0.04 -0.02 -0.04 3.22 1.62 3h6eA1 ARG 357 HD3 -0.89 -0.07 -0.01 -0.04 3.22 2.20 3h6eA1 PRO 358 HA -0.18 0.04 0.50 -0.51 4.44 4.29 3h6eA1 PRO 358 HB2 -0.19 -0.01 -0.11 -0.04 2.28 1.93 3h6eA1 PRO 358 HB3 -0.08 -0.04 0.04 -0.04 2.02 1.90 3h6eA1 PRO 358 HG2 -0.05 0.07 -0.19 -0.04 2.03 1.83 3h6eA1 PRO 358 HG3 -0.00 0.14 0.06 -0.04 2.03 2.19 3h6eA1 PRO 358 HD2 -1.17 0.05 0.17 -0.04 3.68 2.68 3h6eA1 PRO 358 HD3 -0.45 0.23 0.24 -0.04 3.65 3.63 3h6eA1 GLU 359 H -0.17 0.08 0.16 -0.55 8.60 8.11 3h6eA1 GLU 359 HA -0.31 0.26 0.75 -0.75 4.29 4.25 3h6eA1 GLU 359 HB2 -0.14 -0.04 0.08 -0.04 2.09 1.95 3h6eA1 GLU 359 HB3 -0.15 -0.03 0.12 -0.04 1.99 1.89 3h6eA1 GLU 359 HG2 -0.18 0.01 -0.04 -0.04 2.34 2.09 3h6eA1 GLU 359 HG3 -0.20 0.15 -0.23 -0.04 2.34 2.02 3h6eA1 ASP 360 H -0.15 0.03 -0.04 -0.55 8.40 7.70 3h6eA1 ASP 360 HA -0.14 0.27 0.94 -0.75 4.63 4.94 3h6eA1 ASP 360 HB2 0.11 -0.05 0.11 -0.04 2.71 2.83 3h6eA1 ASP 360 HB3 -0.00 0.09 0.00 -0.04 2.70 2.75 3h6eA1 TRP 361 H 0.18 0.18 0.14 -0.55 7.97 7.91 3h6eA1 TRP 361 HA -0.02 0.20 0.33 -0.75 4.62 4.38 3h6eA1 TRP 361 HB2 -0.09 -0.05 0.15 -0.04 3.23 3.21 3h6eA1 TRP 361 HB3 -0.18 0.07 -0.01 -0.04 3.23 3.07 3h6eA1 TRP 361 HD1 -0.02 -0.04 0.05 -0.04 7.22 7.17 3h6eA1 TRP 361 HE1 -0.02 0.00 -0.01 -0.04 10.20 10.13 3h6eA1 TRP 361 HE3 -0.02 -0.10 0.01 -0.04 7.59 7.44 3h6eA1 TRP 361 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.33 3h6eA1 TRP 361 HZ3 0.03 0.20 0.06 -0.04 7.13 7.38 3h6eA1 TRP 361 HH2 0.01 0.09 -0.06 -0.04 7.19 7.19 3h6eA1 PHE 362 H 0.39 0.10 -0.02 -0.55 8.34 8.25 3h6eA1 PHE 362 HA 0.15 0.11 0.33 -0.75 4.62 4.46 3h6eA1 PHE 362 HB2 0.08 -0.06 0.06 -0.04 3.15 3.20 3h6eA1 PHE 362 HB3 0.08 0.16 -0.09 -0.04 3.06 3.16 3h6eA1 PHE 362 HD2 0.09 -0.02 -0.10 -0.04 7.28 7.20 3h6eA1 PHE 362 HE2 0.05 0.03 0.01 -0.04 7.38 7.43 3h6eA1 PHE 362 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 3h6eA1 GLU 363 H 0.19 0.04 -0.32 -0.55 8.60 7.96 3h6eA1 GLU 363 HA 0.15 0.17 0.51 -0.75 4.29 4.37 3h6eA1 GLU 363 HB2 0.03 -0.06 0.04 -0.04 2.09 2.06 3h6eA1 GLU 363 HB3 0.07 0.11 0.05 -0.04 1.99 2.17 3h6eA1 GLU 363 HG2 0.09 0.16 0.06 -0.04 2.34 2.61 3h6eA1 GLU 363 HG3 0.10 -0.12 0.01 -0.04 2.34 2.28 3h6eA1 ARG 364 H 0.08 0.24 -0.25 -0.55 8.46 7.98 3h6eA1 ARG 364 HA 0.18 0.14 0.61 -0.75 4.34 4.52 3h6eA1 ARG 364 HB2 -0.18 0.19 0.08 -0.04 1.90 1.94 3h6eA1 ARG 364 HB3 0.09 0.01 -0.03 -0.04 1.80 1.84 3h6eA1 ARG 364 HG2 0.22 -0.03 0.02 -0.04 1.67 1.84 3h6eA1 ARG 364 HG3 -0.58 0.03 0.03 -0.04 1.67 1.11 3h6eA1 ARG 364 HD2 -0.28 0.03 -0.06 -0.04 3.22 2.87 3h6eA1 ARG 364 HD3 -0.50 -0.02 -0.03 -0.04 3.22 2.63 3h6eA1 ARG 365 H 0.22 0.85 0.04 -0.55 8.46 9.01 3h6eA1 ARG 365 HA 0.23 0.05 0.44 -0.75 4.34 4.31 3h6eA1 ARG 365 HB2 0.10 -0.00 0.10 -0.04 1.90 2.05 3h6eA1 ARG 365 HB3 0.09 -0.07 -0.01 -0.04 1.80 1.77 3h6eA1 ARG 365 HG2 0.27 -0.01 -0.00 -0.04 1.67 1.88 3h6eA1 ARG 365 HG3 0.27 0.03 -0.06 -0.04 1.67 1.87 3h6eA1 ARG 365 HD2 -0.03 0.12 -0.07 -0.04 3.22 3.19 3h6eA1 ARG 365 HD3 -0.15 -0.05 0.04 -0.04 3.22 3.03 3h6eA1 ALA 366 H 0.19 0.45 -0.22 -0.55 8.40 8.27 3h6eA1 ALA 366 HA 0.15 -0.02 0.52 -0.75 4.34 4.23 3h6eA1 ALA 366 HB3 0.14 0.03 0.09 -0.04 1.41 1.62 3h6eA1 ALA 367 H 0.22 0.39 -0.29 -0.55 8.40 8.17 3h6eA1 ALA 367 HA 0.17 0.05 0.41 -0.75 4.34 4.21 3h6eA1 ALA 367 HB3 0.38 0.06 0.10 -0.04 1.41 1.91 3h6eA1 ALA 368 H 0.23 0.34 -0.43 -0.55 8.40 7.99 3h6eA1 ALA 368 HA 0.11 0.08 0.44 -0.75 4.34 4.23 3h6eA1 ALA 368 HB3 0.17 0.04 0.08 -0.04 1.41 1.66 3h6eA1 CYS 369 H 0.17 0.38 -0.34 -0.55 8.50 8.16 3h6eA1 CYS 369 HA 0.21 -0.03 0.39 -0.75 4.58 4.39 3h6eA1 CYS 369 HB2 0.16 0.30 0.03 -0.04 2.97 3.42 3h6eA1 CYS 369 HB3 0.26 -0.13 -0.15 -0.04 2.97 2.91 3h6eA1 LEU 370 H 0.12 0.32 -0.49 -0.55 8.37 7.78 3h6eA1 LEU 370 HA 0.02 0.06 0.53 -0.75 4.35 4.21 3h6eA1 LEU 370 HB2 0.10 0.25 0.17 -0.04 1.64 2.11 3h6eA1 LEU 370 HB3 0.00 -0.02 0.00 -0.04 1.64 1.59 3h6eA1 LEU 370 HG 0.01 0.11 -0.01 -0.04 1.64 1.72 3h6eA1 LEU 370 HD13 -0.41 0.01 -0.03 -0.04 0.93 0.45 3h6eA1 LEU 370 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.68 3h6eA1 TYR 371 H 0.14 0.49 -0.03 -0.55 8.29 8.34 3h6eA1 TYR 371 HA -0.38 0.10 0.43 -0.75 4.56 3.96 3h6eA1 TYR 371 HB2 -0.09 0.20 0.14 -0.04 3.06 3.26 3h6eA1 TYR 371 HB3 -0.05 0.05 0.16 -0.04 2.98 3.10 3h6eA1 TYR 371 HD2 0.08 0.21 -0.10 -0.04 7.15 7.29 3h6eA1 TYR 371 HE2 0.05 -0.03 -0.15 -0.04 6.85 6.68 3h6eA1 ALA 372 H 0.10 0.34 -0.40 -0.55 8.40 7.89 3h6eA1 ALA 372 HA -0.17 0.05 0.46 -0.75 4.34 3.93 3h6eA1 ALA 372 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 3h6eA1 ALA 373 H 0.11 0.32 -0.36 -0.55 8.40 7.93 3h6eA1 ALA 373 HA 0.16 0.02 0.47 -0.75 4.34 4.24 3h6eA1 ALA 373 HB3 -0.07 0.07 0.08 -0.04 1.41 1.45 3h6eA1 LEU 374 H -0.35 0.48 -0.17 -0.55 8.37 7.79 3h6eA1 LEU 374 HA -0.28 0.05 0.39 -0.75 4.35 3.76 3h6eA1 LEU 374 HB2 -1.50 0.13 0.12 -0.04 1.64 0.34 3h6eA1 LEU 374 HB3 -1.97 -0.02 0.02 -0.04 1.64 -0.37 3h6eA1 LEU 374 HG -0.47 0.07 0.05 -0.04 1.64 1.26 3h6eA1 LEU 374 HD13 -1.28 -0.01 -0.11 -0.04 0.93 -0.50 3h6eA1 LEU 374 HD23 -0.25 -0.02 0.00 -0.04 0.89 0.59 3h6eA1 VAL 375 H -0.44 0.43 -0.18 -0.55 8.24 7.50 3h6eA1 VAL 375 HA 0.05 0.08 0.52 -0.75 4.13 4.03 3h6eA1 VAL 375 HB -0.91 0.02 0.09 -0.04 2.12 1.27 3h6eA1 VAL 375 HG13 -0.78 -0.02 -0.02 -0.04 0.97 0.10 3h6eA1 VAL 375 HG23 -0.62 0.09 0.07 -0.04 0.95 0.45 3h6eA1 ALA 376 H -0.09 0.48 -0.29 -0.55 8.40 7.96 3h6eA1 ALA 376 HA 0.21 0.02 0.45 -0.75 4.34 4.27 3h6eA1 ALA 376 HB3 0.41 0.02 0.05 -0.04 1.41 1.86 3h6eA1 ASP 377 H -0.02 0.45 -0.37 -0.55 8.40 7.92 3h6eA1 ASP 377 HA 0.03 0.00 0.35 -0.75 4.63 4.26 3h6eA1 ASP 377 HB2 -0.03 0.06 0.09 -0.04 2.71 2.79 3h6eA1 ASP 377 HB3 -0.01 0.20 0.19 -0.04 2.70 3.04 3h6eA1 THR 378 H 0.06 0.44 -0.20 -0.55 8.28 8.04 3h6eA1 THR 378 HA 0.07 0.02 0.46 -0.75 4.39 4.19 3h6eA1 THR 378 HB 0.12 0.10 0.15 -0.04 4.32 4.65 3h6eA1 THR 378 HG23 -0.16 -0.01 -0.09 -0.04 1.22 0.91 3h6eA1 ALA 379 H 0.01 0.43 -0.31 -0.55 8.40 7.98 3h6eA1 ALA 379 HA 0.03 0.06 0.39 -0.75 4.34 4.07 3h6eA1 ALA 379 HB3 0.14 0.01 0.01 -0.04 1.41 1.52 3h6eA1 LEU 380 H 0.08 0.70 -0.11 -0.55 8.37 8.50 3h6eA1 LEU 380 HA 0.09 0.02 0.38 -0.75 4.35 4.08 3h6eA1 LEU 380 HB2 0.06 0.13 0.07 -0.04 1.64 1.86 3h6eA1 LEU 380 HB3 0.06 -0.03 -0.09 -0.04 1.64 1.54 3h6eA1 LEU 380 HG 0.13 0.01 -0.03 -0.04 1.64 1.70 3h6eA1 LEU 380 HD13 0.07 -0.01 -0.22 -0.04 0.93 0.73 3h6eA1 LEU 380 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 3h6eA1 ASP 381 H 0.05 0.39 -0.42 -0.55 8.40 7.87 3h6eA1 ASP 381 HA 0.03 0.03 0.49 -0.75 4.63 4.44 3h6eA1 ASP 381 HB2 0.04 0.15 0.13 -0.04 2.71 2.99 3h6eA1 ASP 381 HB3 0.03 -0.07 -0.01 -0.04 2.70 2.60 3h6eA1 LEU 382 H 0.03 0.44 -0.15 -0.55 8.37 8.14 3h6eA1 LEU 382 HA 0.02 -0.01 0.44 -0.75 4.35 4.04 3h6eA1 LEU 382 HB2 0.02 0.17 0.18 -0.04 1.64 1.97 3h6eA1 LEU 382 HB3 0.03 -0.03 -0.05 -0.04 1.64 1.56 3h6eA1 LEU 382 HG -0.01 -0.08 0.08 -0.04 1.64 1.59 3h6eA1 LEU 382 HD13 -0.03 0.03 0.04 -0.04 0.93 0.92 3h6eA1 LEU 382 HD23 -0.05 0.00 0.01 -0.04 0.89 0.81 3h6eA1 ILE 383 H 0.05 0.23 -0.62 -0.55 8.25 7.36 3h6eA1 ILE 383 HA 0.05 0.16 0.78 -0.75 4.18 4.42 3h6eA1 ILE 383 HB 0.06 -0.01 -0.04 -0.04 1.89 1.86 3h6eA1 ILE 383 HG12 0.07 0.13 -0.04 -0.04 1.49 1.61 3h6eA1 ILE 383 HG13 0.06 -0.08 -0.24 -0.04 1.21 0.91 3h6eA1 ILE 383 HG23 0.08 -0.02 -0.34 -0.04 0.93 0.61 3h6eA1 ILE 383 HD13 0.08 -0.00 -0.27 -0.04 0.88 0.65 3h6eA1 GLY 384 H 0.04 0.30 -0.23 -0.55 8.43 8.00 3h6eA1 GLY 384 HA2 0.03 0.02 0.24 -0.51 4.01 3.79 3h6eA1 GLY 384 HA3 0.03 0.00 0.35 -0.51 4.01 3.88 3h6eA1 SER 385 H 0.05 0.47 -0.07 -0.55 8.46 8.35 3h6eA1 SER 385 HA 0.04 0.03 0.34 -0.75 4.49 4.15 3h6eA1 SER 385 HB2 0.05 0.03 0.04 -0.04 3.95 4.04 3h6eA1 SER 385 HB3 0.05 -0.06 -0.16 -0.04 3.93 3.72 3h6eA1 THR 386 H 0.04 0.26 0.14 -0.55 8.28 8.16 3h6eA1 THR 386 HA 0.02 0.11 0.48 -0.75 4.39 4.24 3h6eA1 THR 386 HB 0.02 -0.11 0.05 -0.04 4.32 4.24 3h6eA1 THR 386 HG23 0.02 0.03 -0.34 -0.04 1.22 0.88 3h6eA1 GLY 387 H 0.01 0.13 0.02 -0.55 8.43 8.04 3h6eA1 GLY 387 HA2 0.02 0.01 0.40 -0.51 4.01 3.92 3h6eA1 GLY 387 HA3 0.03 0.18 0.30 -0.51 4.01 4.02 3h6eA1 ARG 388 H 0.05 0.58 0.29 -0.55 8.46 8.83 3h6eA1 ARG 388 HA 0.07 0.23 0.98 -0.75 4.34 4.86 3h6eA1 ARG 388 HB2 0.11 0.01 0.17 -0.04 1.90 2.15 3h6eA1 ARG 388 HB3 0.25 -0.04 -0.03 -0.04 1.80 1.94 3h6eA1 ARG 388 HG2 0.19 -0.02 -0.07 -0.04 1.67 1.73 3h6eA1 ARG 388 HG3 0.09 -0.16 -0.40 -0.04 1.67 1.16 3h6eA1 ARG 388 HD2 0.08 0.02 -0.06 -0.04 3.22 3.23 3h6eA1 ARG 388 HD3 0.11 0.16 0.02 -0.04 3.22 3.47 3h6eA1 ILE 389 H 0.03 0.57 0.15 -0.55 8.25 8.44 3h6eA1 ILE 389 HA 0.08 0.38 1.05 -0.75 4.18 4.94 3h6eA1 ILE 389 HB -0.00 -0.07 -0.00 -0.04 1.89 1.78 3h6eA1 ILE 389 HG12 0.05 0.11 -0.28 -0.04 1.49 1.32 3h6eA1 ILE 389 HG13 0.01 -0.08 -0.55 -0.04 1.21 0.55 3h6eA1 ILE 389 HG23 0.05 -0.01 -0.23 -0.04 0.93 0.70 3h6eA1 ILE 389 HD13 0.02 0.01 -0.24 -0.04 0.88 0.64 3h6eA1 LEU 390 H 0.10 0.65 0.30 -0.55 8.37 8.87 3h6eA1 LEU 390 HA 0.12 0.13 0.96 -0.75 4.35 4.80 3h6eA1 LEU 390 HB2 0.08 0.02 -0.08 -0.04 1.64 1.62 3h6eA1 LEU 390 HB3 0.10 0.00 0.11 -0.04 1.64 1.81 3h6eA1 LEU 390 HG 0.08 -0.07 -0.35 -0.04 1.64 1.26 3h6eA1 LEU 390 HD13 -0.04 0.02 -0.19 -0.04 0.93 0.68 3h6eA1 LEU 390 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.90 3h6eA1 VAL 391 H 0.07 0.63 0.27 -0.55 8.24 8.66 3h6eA1 VAL 391 HA 0.09 0.26 0.87 -0.75 4.13 4.60 3h6eA1 VAL 391 HB 0.09 0.01 0.19 -0.04 2.12 2.37 3h6eA1 VAL 391 HG13 0.22 -0.00 -0.12 -0.04 0.97 1.03 3h6eA1 VAL 391 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 3h6eA1 GLU 392 H 0.06 0.61 0.34 -0.55 8.60 9.06 3h6eA1 GLU 392 HA 0.06 0.16 0.77 -0.75 4.29 4.53 3h6eA1 GLU 392 HB2 0.06 -0.01 -0.01 -0.04 2.09 2.09 3h6eA1 GLU 392 HB3 0.07 -0.15 0.16 -0.04 1.99 2.03 3h6eA1 GLU 392 HG2 0.08 0.08 -0.21 -0.04 2.34 2.26 3h6eA1 GLU 392 HG3 0.08 0.09 -0.49 -0.04 2.34 1.98 3h6eA1 GLY 393 H 0.05 0.13 0.16 -0.55 8.43 8.23 3h6eA1 GLY 393 HA2 0.04 0.06 0.41 -0.51 4.01 4.01 3h6eA1 GLY 393 HA3 0.02 0.18 0.76 -0.51 4.01 4.46 3h6eA1 ARG 394 H 0.01 0.21 0.09 -0.55 8.46 8.21 3h6eA1 ARG 394 HA -0.05 0.13 0.30 -0.75 4.34 3.97 3h6eA1 ARG 394 HB2 -0.18 0.04 0.06 -0.04 1.90 1.77 3h6eA1 ARG 394 HB3 -0.08 0.02 0.10 -0.04 1.80 1.79 3h6eA1 ARG 394 HG2 -0.13 -0.04 0.01 -0.04 1.67 1.47 3h6eA1 ARG 394 HG3 -0.87 0.03 -0.26 -0.04 1.67 0.53 3h6eA1 ARG 394 HD2 -0.28 0.01 -0.06 -0.04 3.22 2.85 3h6eA1 ARG 394 HD3 -0.11 0.02 -0.00 -0.04 3.22 3.08 3h6eA1 PHE 395 H 0.10 0.12 -0.34 -0.55 8.34 7.67 3h6eA1 PHE 395 HA -0.01 0.08 0.37 -0.75 4.62 4.31 3h6eA1 PHE 395 HB2 -0.42 0.05 -0.03 -0.04 3.15 2.72 3h6eA1 PHE 395 HB3 -0.31 0.08 0.07 -0.04 3.06 2.86 3h6eA1 PHE 395 HD2 -0.10 -0.03 -0.07 -0.04 7.28 7.04 3h6eA1 PHE 395 HE2 0.06 -0.02 -0.07 -0.04 7.38 7.31 3h6eA1 PHE 395 HZ 0.04 0.06 -0.04 -0.04 7.32 7.34 3h6eA1 ALA 396 H 0.07 0.32 -0.76 -0.55 8.40 7.48 3h6eA1 ALA 396 HA 0.17 0.14 0.56 -0.75 4.34 4.45 3h6eA1 ALA 396 HB3 0.07 0.02 -0.11 -0.04 1.41 1.34 3h6eA1 GLU 397 H 0.03 0.34 -0.16 -0.55 8.60 8.26 3h6eA1 GLU 397 HA 0.04 0.14 0.56 -0.75 4.29 4.28 3h6eA1 GLU 397 HB2 -0.02 0.09 0.16 -0.04 2.09 2.28 3h6eA1 GLU 397 HB3 0.00 0.12 0.18 -0.04 1.99 2.25 3h6eA1 GLU 397 HG2 0.00 -0.05 0.07 -0.04 2.34 2.32 3h6eA1 GLU 397 HG3 0.02 0.02 0.05 -0.04 2.34 2.40 3h6eA1 ALA 398 H 0.14 0.21 -1.02 -0.55 8.40 7.18 3h6eA1 ALA 398 HA 0.11 0.24 0.71 -0.75 4.34 4.64 3h6eA1 ALA 398 HB3 0.27 0.04 0.03 -0.04 1.41 1.70 3h6eA1 ASP 399 H 0.09 0.36 0.02 -0.55 8.40 8.32 3h6eA1 ASP 399 HA 0.07 0.08 0.19 -0.75 4.63 4.22 3h6eA1 ASP 399 HB2 0.07 -0.00 0.11 -0.04 2.71 2.85 3h6eA1 ASP 399 HB3 0.05 0.03 -0.09 -0.04 2.70 2.65 3h6eA1 VAL 400 H 0.12 0.11 -0.25 -0.55 8.24 7.67 3h6eA1 VAL 400 HA 0.06 0.08 0.37 -0.75 4.13 3.88 3h6eA1 VAL 400 HB 0.15 -0.03 0.02 -0.04 2.12 2.22 3h6eA1 VAL 400 HG13 0.07 0.05 -0.08 -0.04 0.97 0.97 3h6eA1 VAL 400 HG23 0.10 0.00 -0.11 -0.04 0.95 0.90 3h6eA1 PHE 401 H 0.29 0.15 -0.22 -0.55 8.34 8.01 3h6eA1 PHE 401 HA 0.07 0.22 0.43 -0.75 4.62 4.58 3h6eA1 PHE 401 HB2 0.18 -0.09 0.11 -0.04 3.15 3.31 3h6eA1 PHE 401 HB3 0.16 0.15 0.20 -0.04 3.06 3.53 3h6eA1 PHE 401 HD2 0.12 0.16 -0.04 -0.04 7.28 7.48 3h6eA1 PHE 401 HE2 0.13 0.07 -0.32 -0.04 7.38 7.21 3h6eA1 PHE 401 HZ 0.22 0.03 -0.14 -0.04 7.32 7.38 3h6eA1 VAL 402 H 0.16 0.47 -0.03 -0.55 8.24 8.29 3h6eA1 VAL 402 HA -0.36 0.04 0.27 -0.75 4.13 3.33 3h6eA1 VAL 402 HB 0.03 0.00 -0.02 -0.04 2.12 2.09 3h6eA1 VAL 402 HG13 -0.03 0.00 -0.22 -0.04 0.97 0.68 3h6eA1 VAL 402 HG23 0.17 0.05 0.02 -0.04 0.95 1.14 3h6eA1 ARG 403 H -0.02 0.48 -0.19 -0.55 8.46 8.18 3h6eA1 ARG 403 HA -0.06 0.13 0.37 -0.75 4.34 4.02 3h6eA1 ARG 403 HB2 -0.01 0.07 0.05 -0.04 1.90 1.97 3h6eA1 ARG 403 HB3 -0.03 -0.05 -0.12 -0.04 1.80 1.56 3h6eA1 ARG 403 HG2 -0.02 0.07 -0.00 -0.04 1.67 1.68 3h6eA1 ARG 403 HG3 0.00 0.01 0.07 -0.04 1.67 1.71 3h6eA1 ARG 403 HD2 0.01 -0.10 -0.03 -0.04 3.22 3.07 3h6eA1 ARG 403 HD3 0.01 -0.06 -0.07 -0.04 3.22 3.05 3h6eA1 ALA 404 H -0.07 0.45 -0.31 -0.55 8.40 7.92 3h6eA1 ALA 404 HA -0.08 -0.06 0.54 -0.75 4.34 3.99 3h6eA1 ALA 404 HB3 -0.07 0.05 0.14 -0.04 1.41 1.48 3h6eA1 LEU 405 H -0.24 0.43 -0.30 -0.55 8.37 7.71 3h6eA1 LEU 405 HA -0.15 0.02 0.41 -0.75 4.35 3.88 3h6eA1 LEU 405 HB2 -0.52 0.05 0.08 -0.04 1.64 1.21 3h6eA1 LEU 405 HB3 -0.25 0.15 0.09 -0.04 1.64 1.60 3h6eA1 LEU 405 HG -0.11 -0.01 -0.16 -0.04 1.64 1.32 3h6eA1 LEU 405 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.73 3h6eA1 LEU 405 HD23 -0.16 -0.02 -0.11 -0.04 0.89 0.56 3h6eA1 ALA 406 H -0.12 0.49 -0.12 -0.55 8.40 8.10 3h6eA1 ALA 406 HA -0.09 0.06 0.32 -0.75 4.34 3.88 3h6eA1 ALA 406 HB3 -0.08 0.03 -0.14 -0.04 1.41 1.18 3h6eA1 SER 407 H -0.07 0.38 -0.35 -0.55 8.46 7.88 3h6eA1 SER 407 HA -0.04 0.02 0.38 -0.75 4.49 4.10 3h6eA1 SER 407 HB2 -0.05 0.15 0.15 -0.04 3.95 4.16 3h6eA1 SER 407 HB3 -0.03 -0.11 0.04 -0.04 3.93 3.79 3h6eA1 LEU 408 H -0.06 0.48 -0.17 -0.55 8.37 8.07 3h6eA1 LEU 408 HA -0.01 -0.06 0.42 -0.75 4.35 3.94 3h6eA1 LEU 408 HB2 -0.06 0.11 0.12 -0.04 1.64 1.78 3h6eA1 LEU 408 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.52 3h6eA1 LEU 408 HG -0.06 0.11 0.06 -0.04 1.64 1.71 3h6eA1 LEU 408 HD13 -0.09 -0.02 -0.17 -0.04 0.93 0.60 3h6eA1 LEU 408 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 3h6eA1 ARG 409 H -0.05 0.52 -0.38 -0.55 8.46 8.00 3h6eA1 ARG 409 HA -0.02 0.10 0.84 -0.75 4.34 4.51 3h6eA1 ARG 409 HB2 -0.05 0.04 0.09 -0.04 1.90 1.94 3h6eA1 ARG 409 HB3 -0.02 -0.13 0.02 -0.04 1.80 1.63 3h6eA1 ARG 409 HG2 -0.02 -0.02 -0.38 -0.04 1.67 1.22 3h6eA1 ARG 409 HG3 -0.04 0.08 -0.09 -0.04 1.67 1.57 3h6eA1 ARG 409 HD2 -0.01 -0.05 -0.17 -0.04 3.22 2.95 3h6eA1 ARG 409 HD3 -0.00 -0.03 -0.12 -0.04 3.22 3.03 3h6eA1 PRO 410 HA -0.03 0.20 0.30 -0.51 4.44 4.40 3h6eA1 PRO 410 HB2 -0.01 -0.06 -0.01 -0.04 2.28 2.16 3h6eA1 PRO 410 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 3h6eA1 PRO 410 HG2 -0.01 -0.15 0.11 -0.04 2.03 1.94 3h6eA1 PRO 410 HG3 -0.00 -0.00 0.07 -0.04 2.03 2.06 3h6eA1 PRO 410 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 3h6eA1 PRO 410 HD3 -0.01 0.36 -0.31 -0.04 3.65 3.65 3h6eA1 ASP 411 H -0.02 0.07 -0.06 -0.55 8.40 7.84 3h6eA1 ASP 411 HA -0.02 0.13 0.66 -0.75 4.63 4.65 3h6eA1 ASP 411 HB2 -0.01 -0.01 -0.00 -0.04 2.71 2.65 3h6eA1 ASP 411 HB3 -0.01 -0.02 0.11 -0.04 2.70 2.74 3h6eA1 CYS 412 H -0.03 0.10 -0.45 -0.55 8.50 7.58 3h6eA1 CYS 412 HA -0.02 0.07 0.65 -0.75 4.58 4.52 3h6eA1 CYS 412 HB2 -0.02 -0.12 -0.05 -0.04 2.97 2.74 3h6eA1 CYS 412 HB3 -0.04 0.24 -0.00 -0.04 2.97 3.12 3h6eA1 ALA 413 H -0.07 0.63 0.21 -0.55 8.40 8.63 3h6eA1 ALA 413 HA -0.23 0.19 0.92 -0.75 4.34 4.46 3h6eA1 ALA 413 HB3 -0.25 -0.00 0.13 -0.04 1.41 1.25 3h6eA1 VAL 414 H -0.23 0.31 0.07 -0.55 8.24 7.83 3h6eA1 VAL 414 HA -0.15 0.15 0.79 -0.75 4.13 4.17 3h6eA1 VAL 414 HB -0.14 -0.01 0.10 -0.04 2.12 2.03 3h6eA1 VAL 414 HG13 -0.08 -0.00 -0.11 -0.04 0.97 0.74 3h6eA1 VAL 414 HG23 -0.10 0.02 -0.22 -0.04 0.95 0.61 3h6eA1 TYR 415 H 0.02 0.72 0.49 -0.55 8.29 8.96 3h6eA1 TYR 415 HA -0.05 0.28 1.03 -0.75 4.56 5.06 3h6eA1 TYR 415 HB2 -0.07 -0.00 0.03 -0.04 3.06 2.97 3h6eA1 TYR 415 HB3 -0.13 -0.07 -0.03 -0.04 2.98 2.70 3h6eA1 TYR 415 HD2 -0.05 0.00 -0.41 -0.04 7.15 6.65 3h6eA1 TYR 415 HE2 -0.02 0.01 -0.13 -0.04 6.85 6.67 3h6eA1 THR 416 H 0.09 0.46 0.31 -0.55 8.28 8.59 3h6eA1 THR 416 HA 0.03 0.21 0.60 -0.75 4.39 4.47 3h6eA1 THR 416 HB 0.03 -0.00 0.09 -0.04 4.32 4.40 3h6eA1 THR 416 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 3h6eA1 ALA 417 H -0.01 0.14 0.13 -0.55 8.40 8.11 3h6eA1 ALA 417 HA -0.20 0.10 0.46 -0.75 4.34 3.94 3h6eA1 ALA 417 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3h6eA1 ASN 418 H -0.01 0.16 0.23 -0.55 8.53 8.35 3h6eA1 ASN 418 HA 0.01 0.12 0.55 -0.75 4.76 4.69 3h6eA1 ASN 418 HB2 0.00 0.35 0.44 -0.04 2.88 3.63 3h6eA1 ASN 418 HB3 0.03 -0.09 0.19 -0.04 2.79 2.88 3h6eA1 ASN 418 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 3h6eA1 ASN 418 HD22 0.02 -0.11 0.04 -0.04 7.74 7.65 3h6eA1 ALA 419 H 0.06 0.19 0.05 -0.55 8.40 8.15 3h6eA1 ALA 419 HA 0.06 0.18 0.84 -0.75 4.34 4.66 3h6eA1 ALA 419 HB3 0.04 -0.00 -0.10 -0.04 1.41 1.31 3h6eA1 HIS 420 H 0.15 0.09 0.08 -0.55 8.41 8.18 3h6eA1 HIS 420 HA 0.04 0.06 0.46 -0.75 4.63 4.44 3h6eA1 HIS 420 HB2 0.02 0.02 0.06 -0.04 3.26 3.32 3h6eA1 HIS 420 HB3 0.02 -0.01 0.07 -0.04 3.20 3.24 3h6eA1 HIS 420 HD2 0.02 0.01 -0.25 -0.04 6.97 6.70 3h6eA1 HIS 420 HE1 0.05 -0.05 -0.10 -0.04 7.75 7.61 3h6eA1 ASN 421 H -0.46 0.20 0.13 -0.55 8.53 7.84 3h6eA1 ASN 421 HA -0.22 0.14 0.71 -0.75 4.76 4.64 3h6eA1 ASN 421 HB2 -0.08 -0.02 0.06 -0.04 2.88 2.81 3h6eA1 ASN 421 HB3 -0.08 0.05 -0.03 -0.04 2.79 2.69 3h6eA1 ASN 421 HD21 0.02 0.32 0.02 -0.04 7.03 7.36 3h6eA1 ASN 421 HD22 0.09 -0.04 -0.06 -0.04 7.74 7.69 3h6eA1 ASP 422 H 0.02 0.19 0.05 -0.55 8.40 8.11 3h6eA1 ASP 422 HA 0.14 0.05 0.40 -0.75 4.63 4.47 3h6eA1 ASP 422 HB2 0.19 0.10 0.06 -0.04 2.71 3.02 3h6eA1 ASP 422 HB3 0.51 0.03 0.03 -0.04 2.70 3.23 3h6eA1 VAL 423 H 0.15 0.14 0.16 -0.55 8.24 8.14 3h6eA1 VAL 423 HA 0.08 0.12 0.24 -0.75 4.13 3.81 3h6eA1 VAL 423 HB 0.10 0.00 0.14 -0.04 2.12 2.32 3h6eA1 VAL 423 HG13 0.10 -0.00 -0.16 -0.04 0.97 0.87 3h6eA1 VAL 423 HG23 0.06 0.00 0.04 -0.04 0.95 1.01 3h6eA1 SER 424 H 0.22 0.01 -0.69 -0.55 8.46 7.46 3h6eA1 SER 424 HA 0.02 0.14 0.44 -0.75 4.49 4.34 3h6eA1 SER 424 HB2 0.33 0.02 -0.13 -0.04 3.95 4.12 3h6eA1 SER 424 HB3 0.07 0.06 -0.04 -0.04 3.93 3.98 3h6eA1 PHE 425 H 0.17 0.54 -0.29 -0.55 8.34 8.20 3h6eA1 PHE 425 HA -0.98 0.06 0.17 -0.75 4.62 3.11 3h6eA1 PHE 425 HB2 -0.01 -0.05 0.02 -0.04 3.15 3.07 3h6eA1 PHE 425 HB3 -0.11 0.02 -0.00 -0.04 3.06 2.93 3h6eA1 PHE 425 HD2 -0.38 -0.06 -0.12 -0.04 7.28 6.68 3h6eA1 PHE 425 HE2 -0.19 0.07 -0.17 -0.04 7.38 7.05 3h6eA1 PHE 425 HZ -0.15 0.11 -0.70 -0.04 7.32 6.54 3h6eA1 GLY 426 H -0.11 0.13 -0.31 -0.55 8.43 7.59 3h6eA1 GLY 426 HA2 -0.44 0.06 0.14 -0.51 4.01 3.25 3h6eA1 GLY 426 HA3 -0.21 0.23 0.25 -0.51 4.01 3.78 3h6eA1 ALA 427 H -0.31 0.19 -0.45 -0.55 8.40 7.28 3h6eA1 ALA 427 HA -0.23 0.00 0.19 -0.75 4.34 3.55 3h6eA1 ALA 427 HB3 -0.22 0.02 -0.07 -0.04 1.41 1.10 3h6eA1 LEU 428 H -0.67 0.57 -0.20 -0.55 8.37 7.52 3h6eA1 LEU 428 HA -0.34 -0.00 0.35 -0.75 4.35 3.60 3h6eA1 LEU 428 HB2 -0.93 0.22 0.03 -0.04 1.64 0.92 3h6eA1 LEU 428 HB3 -0.38 0.01 -0.13 -0.04 1.64 1.11 3h6eA1 LEU 428 HG -0.31 -0.01 -0.06 -0.04 1.64 1.23 3h6eA1 LEU 428 HD13 -1.01 -0.00 -0.12 -0.04 0.93 -0.24 3h6eA1 LEU 428 HD23 -0.27 -0.01 -0.07 -0.04 0.89 0.49 3h6eA1 ARG 429 H -0.54 0.45 -0.38 -0.55 8.46 7.43 3h6eA1 ARG 429 HA -0.20 0.21 0.04 -0.75 4.34 3.63 3h6eA1 ARG 429 HB2 -0.26 0.03 -0.09 -0.04 1.90 1.54 3h6eA1 ARG 429 HB3 -0.16 0.02 0.01 -0.04 1.80 1.63 3h6eA1 ARG 429 HG2 -0.34 0.00 -0.16 -0.04 1.67 1.14 3h6eA1 ARG 429 HG3 -0.66 -0.13 -0.17 -0.04 1.67 0.66 3h6eA1 ARG 429 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 3h6eA1 ARG 429 HD3 -0.13 0.09 -0.12 -0.04 3.22 3.01 3h6eA1 LEU 430 H -0.22 0.50 -0.78 -0.55 8.37 7.33 3h6eA1 LEU 430 HA -0.12 0.02 0.48 -0.75 4.35 3.98 3h6eA1 LEU 430 HB2 -0.16 0.18 0.08 -0.04 1.64 1.70 3h6eA1 LEU 430 HB3 -0.12 0.02 -0.09 -0.04 1.64 1.40 3h6eA1 LEU 430 HG -0.10 -0.03 -0.15 -0.04 1.64 1.31 3h6eA1 LEU 430 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.65 3h6eA1 LEU 430 HD23 -0.11 -0.04 -0.18 -0.04 0.89 0.51 3h6eA1 ILE 431 H -0.15 0.38 -0.15 -0.55 8.25 7.78 3h6eA1 ILE 431 HA -0.07 0.12 0.71 -0.75 4.18 4.19 3h6eA1 ILE 431 HB -0.10 0.02 0.17 -0.04 1.89 1.93 3h6eA1 ILE 431 HG12 -0.08 0.02 -0.08 -0.04 1.49 1.30 3h6eA1 ILE 431 HG13 -0.13 0.00 -0.03 -0.04 1.21 1.01 3h6eA1 ILE 431 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 3h6eA1 ILE 431 HD13 -0.10 -0.02 -0.09 -0.04 0.88 0.63 3h6eA1 ASP 432 H -0.11 0.47 0.06 -0.55 8.40 8.28 3h6eA1 ASP 432 HA -0.04 0.20 0.89 -0.75 4.63 4.92 3h6eA1 ASP 432 HB2 -0.03 0.01 -0.02 -0.04 2.71 2.63 3h6eA1 ASP 432 HB3 -0.05 0.02 0.12 -0.04 2.70 2.75 3h6eA1 PRO 433 HA -0.07 0.18 0.46 -0.51 4.44 4.50 3h6eA1 PRO 433 HB2 -0.02 -0.06 -0.04 -0.04 2.28 2.13 3h6eA1 PRO 433 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 3h6eA1 PRO 433 HG2 -0.02 -0.04 0.01 -0.04 2.03 1.93 3h6eA1 PRO 433 HG3 -0.04 0.17 -0.04 -0.04 2.03 2.08 3h6eA1 PRO 433 HD2 -0.03 -0.01 0.14 -0.04 3.68 3.75 3h6eA1 PRO 433 HD3 -0.05 0.39 -0.49 -0.04 3.65 3.45 3h6eA1 GLY 434 H -0.02 0.04 -0.32 -0.55 8.43 7.58 3h6eA1 GLY 434 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 3h6eA1 GLY 434 HA3 -0.00 -0.08 0.23 -0.51 4.01 3.65 3h6eA1 LEU 435 H -0.02 0.37 -0.58 -0.55 8.37 7.59 3h6eA1 LEU 435 HA 0.04 -0.03 0.40 -0.75 4.35 4.02 3h6eA1 LEU 435 HB2 -0.01 0.01 0.03 -0.04 1.64 1.62 3h6eA1 LEU 435 HB3 -0.00 -0.02 -0.12 -0.04 1.64 1.46 3h6eA1 LEU 435 HG 0.22 0.08 -0.15 -0.04 1.64 1.75 3h6eA1 LEU 435 HD13 0.06 0.01 -0.18 -0.04 0.93 0.78 3h6eA1 LEU 435 HD23 0.03 -0.06 -0.19 -0.04 0.89 0.62 3h6eA1 ARG 436 H 0.06 0.10 0.18 -0.55 8.46 8.24 3h6eA1 ARG 436 HA 0.03 0.24 0.90 -0.75 4.34 4.76 3h6eA1 ARG 436 HB2 -0.02 -0.08 0.05 -0.04 1.90 1.82 3h6eA1 ARG 436 HB3 -0.06 -0.03 0.01 -0.04 1.80 1.68 3h6eA1 ARG 436 HG2 -0.00 0.24 -0.22 -0.04 1.67 1.65 3h6eA1 ARG 436 HG3 0.01 0.00 -0.04 -0.04 1.67 1.60 3h6eA1 ARG 436 HD2 0.01 -0.13 0.02 -0.04 3.22 3.09 3h6eA1 ARG 436 HD3 0.01 -0.00 0.05 -0.04 3.22 3.24 3h6eA1 PRO 437 HA -1.26 0.02 0.38 -0.51 4.44 3.07 3h6eA1 PRO 437 HB2 -0.53 0.13 -0.10 -0.04 2.28 1.74 3h6eA1 PRO 437 HB3 -0.48 -0.11 0.05 -0.04 2.02 1.45 3h6eA1 PRO 437 HG2 -1.98 -0.02 -0.06 -0.04 2.03 -0.07 3h6eA1 PRO 437 HG3 -0.32 0.08 0.02 -0.04 2.03 1.77 3h6eA1 PRO 437 HD2 -0.44 0.07 -0.10 -0.04 3.68 3.17 3h6eA1 PRO 437 HD3 -0.20 0.21 0.08 -0.04 3.65 3.70 3h6eA1 GLN 438 H -0.30 0.01 0.12 -0.55 8.47 7.75 3h6eA1 GLN 438 HA -0.08 0.16 0.74 -0.75 4.36 4.44 3h6eA1 GLN 438 HB2 -0.08 0.06 0.08 -0.04 2.15 2.17 3h6eA1 GLN 438 HB3 -0.02 -0.08 0.01 -0.04 2.02 1.89 3h6eA1 GLN 438 HG2 -0.13 0.03 0.04 -0.04 2.40 2.31 3h6eA1 GLN 438 HG3 -0.03 -0.04 0.07 -0.04 2.39 2.35 3h6eA1 GLN 438 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 3h6eA1 GLN 438 HE22 -0.06 0.14 -0.04 -0.04 7.69 7.69 3h6eA1 GLY 439 H 0.01 0.10 0.13 -0.55 8.43 8.13 3h6eA1 GLY 439 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 3h6eA1 GLY 439 HA3 0.06 -0.14 0.50 -0.51 4.01 3.92 3h6eA1 GLU 440 H 0.03 0.15 0.25 -0.55 8.60 8.48 3h6eA1 GLU 440 HA 0.11 0.21 0.72 -0.75 4.29 4.57 3h6eA1 GLU 440 HB2 0.01 -0.03 -0.03 -0.04 2.09 1.99 3h6eA1 GLU 440 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 3h6eA1 GLU 440 HG2 0.05 0.08 -0.01 -0.04 2.34 2.42 3h6eA1 GLU 440 HG3 0.04 -0.09 -0.49 -0.04 2.34 1.76 3h6eA1 LEU 441 H -0.18 0.11 0.13 -0.55 8.37 7.89 3h6eA1 LEU 441 HA -0.27 0.24 0.81 -0.75 4.35 4.38 3h6eA1 LEU 441 HB2 -0.53 -0.05 0.07 -0.04 1.64 1.10 3h6eA1 LEU 441 HB3 -0.53 0.07 -0.08 -0.04 1.64 1.06 3h6eA1 LEU 441 HG -0.91 -0.08 -0.03 -0.04 1.64 0.58 3h6eA1 LEU 441 HD13 -0.62 0.01 -0.11 -0.04 0.93 0.17 3h6eA1 LEU 441 HD23 -1.01 0.01 -0.23 -0.04 0.89 -0.38 3h6eA1 VAL 442 H 0.00 0.55 0.28 -0.55 8.24 8.52 3h6eA1 VAL 442 HA 0.06 0.11 0.89 -0.75 4.13 4.43 3h6eA1 VAL 442 HB 0.03 0.02 0.08 -0.04 2.12 2.20 3h6eA1 VAL 442 HG13 0.02 0.05 -0.04 -0.04 0.97 0.96 3h6eA1 VAL 442 HG23 0.01 0.01 -0.11 -0.04 0.95 0.81 3h6eA1 ARG 443 H 0.11 0.08 0.09 -0.55 8.46 8.19 3h6eA1 ARG 443 HA -0.11 0.25 0.60 -0.75 4.34 4.33 3h6eA1 ARG 443 HB2 0.03 -0.05 0.05 -0.04 1.90 1.89 3h6eA1 ARG 443 HB3 -0.02 -0.07 0.02 -0.04 1.80 1.70 3h6eA1 ARG 443 HG2 -0.14 0.16 -0.08 -0.04 1.67 1.57 3h6eA1 ARG 443 HG3 -0.41 0.07 0.07 -0.04 1.67 1.35 3h6eA1 ARG 443 HD2 -0.11 -0.05 -0.01 -0.04 3.22 3.00 3h6eA1 ARG 443 HD3 -0.06 -0.07 -0.04 -0.04 3.22 3.00 3h6eA1 ILE 444 H -0.15 0.59 0.27 -0.55 8.25 8.41 3h6eA1 ILE 444 HA -0.03 0.04 0.67 -0.75 4.18 4.11 3h6eA1 ILE 444 HB -0.09 0.01 -0.00 -0.04 1.89 1.76 3h6eA1 ILE 444 HG12 -0.04 0.09 -0.26 -0.04 1.49 1.24 3h6eA1 ILE 444 HG13 -0.03 -0.05 -0.24 -0.04 1.21 0.85 3h6eA1 ILE 444 HG23 -0.04 0.01 -0.36 -0.04 0.93 0.49 3h6eA1 ILE 444 HD13 0.00 -0.00 -0.21 -0.04 0.88 0.63 3h6eA1 GLU 445 H -0.02 0.07 0.13 -0.55 8.60 8.22 3h6eA1 GLU 445 HA -0.04 0.15 0.61 -0.75 4.29 4.25 3h6eA1 GLU 445 HB2 -0.02 -0.05 0.07 -0.04 2.09 2.05 3h6eA1 GLU 445 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 3h6eA1 GLU 445 HG2 -0.02 0.02 0.02 -0.04 2.34 2.33 3h6eA1 GLU 445 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 3h6eA1 PRO 446 HA -0.05 0.17 0.47 -0.51 4.44 4.52 3h6eA1 PRO 446 HB2 -0.03 -0.01 -0.12 -0.04 2.28 2.08 3h6eA1 PRO 446 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.95 3h6eA1 PRO 446 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.97 3h6eA1 PRO 446 HG3 -0.04 0.23 -0.16 -0.04 2.03 2.01 3h6eA1 PRO 446 HD2 -0.03 -0.01 0.16 -0.04 3.68 3.76 3h6eA1 PRO 446 HD3 -0.04 0.28 0.21 -0.04 3.65 4.06 3h6eA1 LEU 447 H -0.04 0.15 0.06 -0.55 8.37 7.99 3h6eA1 LEU 447 HA -0.02 -0.00 0.40 -0.75 4.35 3.97 3h6eA1 LEU 447 HB2 -0.04 -0.04 0.04 -0.04 1.64 1.55 3h6eA1 LEU 447 HB3 -0.03 0.08 -0.06 -0.04 1.64 1.58 3h6eA1 LEU 447 HG -0.04 0.00 -0.40 -0.04 1.64 1.15 3h6eA1 LEU 447 HD13 -0.07 0.02 -0.02 -0.04 0.93 0.81 3h6eA1 LEU 447 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3h6eA1 ASP 448 H -0.01 0.06 0.12 -0.55 8.40 8.02 3h6eA1 ASP 448 HA -0.01 0.02 0.34 -0.75 4.63 4.22 3h6eA1 ASP 448 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 3h6eA1 ASP 448 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 3h6eA1 THR 449 H -0.01 0.08 0.09 -0.55 8.28 7.89 3h6eA1 THR 449 HA -0.01 0.29 0.84 -0.75 4.39 4.75 3h6eA1 THR 449 HB -0.01 -0.03 0.12 -0.04 4.32 4.36 3h6eA1 THR 449 HG23 -0.01 0.01 0.09 -0.04 1.22 1.27 3h6eA1 ASP 454 HA -0.01 0.07 0.28 -0.75 4.63 4.21 3h6eA1 ASP 454 HB2 0.01 -0.05 0.15 -0.04 2.71 2.77 3h6eA1 ASP 454 HB3 0.01 0.05 0.08 -0.04 2.70 2.80 3h6eA1 LEU 455 H 0.01 0.12 0.13 -0.55 8.37 8.08 3h6eA1 LEU 455 HA 0.03 0.22 0.54 -0.75 4.35 4.38 3h6eA1 LEU 455 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 3h6eA1 LEU 455 HB3 -0.00 0.07 -0.05 -0.04 1.64 1.61 3h6eA1 LEU 455 HG -0.01 -0.01 0.05 -0.04 1.64 1.63 3h6eA1 LEU 455 HD13 -0.20 0.01 -0.02 -0.04 0.93 0.68 3h6eA1 LEU 455 HD23 -0.07 0.00 0.05 -0.04 0.89 0.83 3h6eA1 ASP 456 H 0.04 0.07 0.02 -0.55 8.40 7.98 3h6eA1 ASP 456 HA 0.06 0.16 0.51 -0.75 4.63 4.61 3h6eA1 ASP 456 HB2 0.03 -0.06 0.13 -0.04 2.71 2.78 3h6eA1 ASP 456 HB3 0.04 0.05 -0.05 -0.04 2.70 2.70 3h6eA1 THR 457 H 0.06 0.12 -0.10 -0.55 8.28 7.81 3h6eA1 THR 457 HA 0.06 0.03 0.35 -0.75 4.39 4.07 3h6eA1 THR 457 HB 0.09 0.14 -0.02 -0.04 4.32 4.49 3h6eA1 THR 457 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 3h6eA1 TYR 458 H 0.20 0.15 -0.47 -0.55 8.29 7.62 3h6eA1 TYR 458 HA 0.07 0.08 0.39 -0.75 4.56 4.34 3h6eA1 TYR 458 HB2 0.03 0.16 0.16 -0.04 3.06 3.37 3h6eA1 TYR 458 HB3 0.01 0.05 0.17 -0.04 2.98 3.17 3h6eA1 TYR 458 HD2 -0.00 0.06 -0.02 -0.04 7.15 7.15 3h6eA1 TYR 458 HE2 -0.03 0.05 -0.12 -0.04 6.85 6.71 3h6eA1 ARG 459 H 0.21 0.76 0.06 -0.55 8.46 8.93 3h6eA1 ARG 459 HA 0.19 0.01 0.40 -0.75 4.34 4.19 3h6eA1 ARG 459 HB2 0.10 0.01 0.14 -0.04 1.90 2.11 3h6eA1 ARG 459 HB3 0.11 0.02 0.17 -0.04 1.80 2.06 3h6eA1 ARG 459 HG2 0.19 -0.03 -0.20 -0.04 1.67 1.59 3h6eA1 ARG 459 HG3 0.26 -0.03 0.07 -0.04 1.67 1.92 3h6eA1 ARG 459 HD2 0.11 0.00 -0.01 -0.04 3.22 3.28 3h6eA1 ARG 459 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 3h6eA1 ASN 460 H 0.10 0.93 -0.15 -0.55 8.53 8.86 3h6eA1 ASN 460 HA 0.08 -0.03 0.44 -0.75 4.76 4.49 3h6eA1 ASN 460 HB2 0.06 0.09 0.14 -0.04 2.88 3.13 3h6eA1 ASN 460 HB3 0.04 -0.07 -0.03 -0.04 2.79 2.69 3h6eA1 ASN 460 HD21 0.04 -0.07 -0.14 -0.04 7.03 6.82 3h6eA1 ASN 460 HD22 0.05 -0.08 -0.39 -0.04 7.74 7.27 3h6eA1 ARG 461 H 0.04 0.67 -0.05 -0.55 8.46 8.57 3h6eA1 ARG 461 HA 0.00 -0.05 0.48 -0.75 4.34 4.02 3h6eA1 ARG 461 HB2 -0.02 0.17 0.23 -0.04 1.90 2.24 3h6eA1 ARG 461 HB3 -0.03 0.02 -0.02 -0.04 1.80 1.73 3h6eA1 ARG 461 HG2 0.00 -0.00 0.01 -0.04 1.67 1.64 3h6eA1 ARG 461 HG3 0.00 -0.08 0.05 -0.04 1.67 1.60 3h6eA1 ARG 461 HD2 0.02 -0.11 0.00 -0.04 3.22 3.09 3h6eA1 ARG 461 HD3 0.03 0.42 0.08 -0.04 3.22 3.71 3h6eA1 TRP 462 H 0.09 0.69 -0.02 -0.55 7.97 8.19 3h6eA1 TRP 462 HA -0.14 0.02 0.32 -0.75 4.62 4.07 3h6eA1 TRP 462 HB2 -0.27 0.04 0.04 -0.04 3.23 3.00 3h6eA1 TRP 462 HB3 -0.09 0.00 0.18 -0.04 3.23 3.28 3h6eA1 TRP 462 HD1 -0.11 0.04 -0.09 -0.04 7.22 7.02 3h6eA1 TRP 462 HE1 0.06 0.45 0.20 -0.04 10.20 10.87 3h6eA1 TRP 462 HE3 -0.04 0.04 -0.03 -0.04 7.59 7.52 3h6eA1 TRP 462 HZ2 -0.33 -0.02 0.01 -0.04 7.44 7.06 3h6eA1 TRP 462 HZ3 -0.03 0.01 -0.06 -0.04 7.13 7.01 3h6eA1 TRP 462 HH2 -0.24 -0.03 -0.21 -0.04 7.19 6.67 3h6eA1 GLN 463 H 0.24 0.88 -0.02 -0.55 8.47 9.02 3h6eA1 GLN 463 HA -0.35 -0.03 0.37 -0.75 4.36 3.59 3h6eA1 GLN 463 HB2 0.08 0.10 0.18 -0.04 2.15 2.46 3h6eA1 GLN 463 HB3 0.01 -0.08 -0.02 -0.04 2.02 1.89 3h6eA1 GLN 463 HG2 0.19 -0.04 0.03 -0.04 2.40 2.53 3h6eA1 GLN 463 HG3 0.45 0.07 0.06 -0.04 2.39 2.93 3h6eA1 GLN 463 HE21 0.12 -0.03 -0.04 -0.04 6.97 6.97 3h6eA1 GLN 463 HE22 0.24 0.01 -0.03 -0.04 7.69 7.86 3h6eA1 ALA 464 H -0.03 0.61 -0.10 -0.55 8.40 8.34 3h6eA1 ALA 464 HA -0.06 -0.09 0.40 -0.75 4.34 3.83 3h6eA1 ALA 464 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.45 3h6eA1 GLU 465 H -0.12 0.71 -0.07 -0.55 8.60 8.58 3h6eA1 GLU 465 HA -0.11 -0.07 0.35 -0.75 4.29 3.70 3h6eA1 GLU 465 HB2 -0.20 0.16 0.14 -0.04 2.09 2.14 3h6eA1 GLU 465 HB3 -0.17 -0.05 -0.06 -0.04 1.99 1.68 3h6eA1 GLU 465 HG2 -0.07 -0.01 0.03 -0.04 2.34 2.26 3h6eA1 GLU 465 HG3 -0.06 -0.04 -0.07 -0.04 2.34 2.13 3h6eA1 VAL 466 H -0.45 0.57 -0.11 -0.55 8.24 7.70 3h6eA1 VAL 466 HA -0.35 -0.03 0.37 -0.75 4.13 3.36 3h6eA1 VAL 466 HB -0.54 0.13 0.17 -0.04 2.12 1.83 3h6eA1 VAL 466 HG13 -0.35 -0.05 -0.14 -0.04 0.97 0.39 3h6eA1 VAL 466 HG23 -1.37 0.03 0.03 -0.04 0.95 -0.39 3h6eA1 GLU 467 H -0.18 0.43 -0.22 -0.55 8.60 8.09 3h6eA1 GLU 467 HA -0.07 -0.01 0.27 -0.75 4.29 3.73 3h6eA1 GLU 467 HB2 -0.07 -0.06 0.06 -0.04 2.09 1.98 3h6eA1 GLU 467 HB3 -0.08 0.20 0.14 -0.04 1.99 2.21 3h6eA1 GLU 467 HG2 -0.04 -0.07 0.03 -0.04 2.34 2.22 3h6eA1 GLU 467 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.30