============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 4 0.840 41.472 -4.849 2.389 -99.200 -91.000 PHE 20 1.000 49.218 -2.270 -4.353 -99.200 -91.000 PHE 34 1.000 49.125 17.100 -11.330 -99.200 -91.000 TYR 37 0.840 48.577 26.204 -14.187 -99.200 -91.000 PHE 38 1.000 53.196 23.297 -20.320 -99.200 -91.000 TRP 43 1.040 60.358 29.803 -17.713 -99.200 -91.000 TRP6 43 1.020 59.932 31.557 -16.185 -99.200 -91.000 HIS 46 0.900 53.076 20.040 -11.990 -99.200 -91.000 TRP 52 1.040 45.156 18.803 -0.169 -99.200 -91.000 TRP6 52 1.020 45.912 16.786 0.821 -99.200 -91.000 PHE 63 1.000 39.993 4.844 1.691 -99.200 -91.000 TRP 88 1.040 54.324 24.745 3.466 -99.200 -91.000 TRP6 88 1.020 55.513 22.922 2.535 -99.200 -91.000 TRP 102 1.040 59.696 16.059 -13.147 -99.200 -91.000 TRP6 102 1.020 60.459 15.135 -15.189 -99.200 -91.000 HIS 119 0.900 81.121 27.353 -5.751 -99.200 -91.000 HIS 124 0.900 79.647 13.956 -9.298 -99.200 -91.000 TYR 134 0.840 66.305 15.856 -13.030 -99.200 -91.000 PHE 135 1.000 69.873 17.223 -10.113 -99.200 -91.000 TRP 142 1.040 63.094 31.617 -11.047 -99.200 -91.000 TRP6 142 1.020 60.778 31.931 -10.677 -99.200 -91.000 PHE 161 1.000 63.093 22.350 -0.567 -99.200 -91.000 TRP 167 1.040 51.723 20.338 -1.192 -99.200 -91.000 TRP6 167 1.020 51.302 22.268 0.102 -99.200 -91.000 TRP 170 1.040 53.234 21.238 6.740 -99.200 -91.000 TRP6 170 1.020 51.729 22.997 6.300 -99.200 -91.000 HIS 178 0.900 59.181 20.911 6.612 -99.200 -91.000 TYR 182 0.840 68.162 8.322 4.984 -99.200 -91.000 TYR 191 0.840 70.507 14.165 2.991 -99.200 -91.000 HIS 194 0.900 79.550 10.925 -0.810 -99.200 -91.000 TRP 198 1.040 68.531 19.022 5.409 -99.200 -91.000 TRP6 198 1.020 67.615 18.742 3.245 -99.200 -91.000 TYR 223 0.840 57.984 8.442 6.896 -99.200 -91.000 HIS 225 0.900 48.475 10.408 14.411 -99.200 -91.000 TYR 229 0.840 41.577 18.094 11.310 -99.200 -91.000 PHE 231 1.000 43.333 8.232 4.754 -99.200 -91.000 TYR 232 0.840 38.154 10.042 3.394 -99.200 -91.000 PHE 250 1.000 61.870 -1.808 -0.688 -99.200 -91.000 PHE 255 1.000 63.970 -6.035 -2.191 -99.200 -91.000 TYR 264 0.840 60.912 1.869 -20.838 -99.200 -91.000 PHE 269 1.000 63.065 9.672 -14.840 -99.200 -91.000 TYR 291 0.840 66.508 0.311 -1.026 -99.200 -91.000 TYR 298 0.840 70.404 -1.599 1.559 -99.200 -91.000 TYR 299 0.840 75.015 5.671 -0.502 -99.200 -91.000 PHE 306 1.000 66.698 15.566 -18.034 -99.200 -91.000 TRP 314 1.040 55.582 18.516 -29.726 -99.200 -91.000 TRP6 314 1.020 56.787 17.602 -31.541 -99.200 -91.000 TYR 342 0.840 68.122 6.954 -36.677 -99.200 -91.000 PHE 347 1.000 59.718 17.869 -27.686 -99.200 -91.000 TYR 354 0.840 73.925 11.672 -25.488 -99.200 -91.000 TRP 355 1.040 74.002 14.408 -17.634 -99.200 -91.000 TRP6 355 1.020 72.083 14.854 -16.333 -99.200 -91.000 PHE 364 1.000 69.068 14.969 -36.976 -99.200 -91.000 PHE 375 1.000 57.662 12.959 -37.010 -99.200 -91.000 TYR 385 0.840 67.373 4.046 -31.894 -99.200 -91.000 PHE 420 1.000 63.951 -0.299 -31.773 -99.200 -91.000 TYR 444 0.840 55.886 -5.044 -2.474 -99.200 -91.000 PHE 452 1.000 48.974 -5.434 4.906 -99.200 -91.000 TRP 453 1.040 53.469 -7.940 2.897 -99.200 -91.000 TRP6 453 1.020 52.882 -5.902 1.843 -99.200 -91.000 PHE 469 1.000 58.553 -8.276 -24.244 -99.200 -91.000 TYR 482 0.840 73.904 2.779 -29.777 -99.200 -91.000 TRP 485 1.040 70.510 7.327 -30.218 -99.200 -91.000 TRP6 485 1.020 68.566 8.671 -29.997 -99.200 -91.000 PHE 495 1.000 69.652 24.700 -34.852 -99.200 -91.000 PHE 497 1.000 69.648 31.181 -34.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3oB1 GLU 3 HA 0.01 -0.11 0.15 -0.75 4.29 3.60 3h3oB1 LYS 4 H 0.05 0.27 0.03 -0.55 8.42 8.23 3h3oB1 LYS 4 HA 0.01 -0.03 0.23 -0.75 4.32 3.78 3h3oB1 ASN 5 H -0.03 0.17 0.21 -0.55 8.53 8.33 3h3oB1 ASN 5 HA 0.02 0.28 1.12 -0.75 4.76 5.43 3h3oB1 ASN 5 HB2 -0.37 -0.08 0.24 -0.04 2.88 2.62 3h3oB1 ASN 5 HB3 -0.17 0.03 0.04 -0.04 2.79 2.65 3h3oB1 ASN 5 HD21 -0.08 0.00 0.03 -0.04 7.03 6.93 3h3oB1 ASN 5 HD22 -0.18 -0.02 0.04 -0.04 7.74 7.54 3h3oB1 TYR 6 H 0.13 0.44 0.16 -0.55 8.29 8.47 3h3oB1 TYR 6 HA 0.19 0.20 1.00 -0.75 4.56 5.19 3h3oB1 TYR 6 HB2 0.09 0.08 -0.09 -0.04 3.06 3.10 3h3oB1 TYR 6 HB3 0.06 -0.02 0.02 -0.04 2.98 3.01 3h3oB1 TYR 6 HD2 0.12 0.08 -0.03 -0.04 7.15 7.28 3h3oB1 TYR 6 HE2 0.08 -0.04 -0.02 -0.04 6.85 6.83 3h3oB1 VAL 7 H 0.10 0.58 0.26 -0.55 8.24 8.63 3h3oB1 VAL 7 HA -0.15 0.01 0.86 -0.75 4.13 4.10 3h3oB1 VAL 7 HB -0.42 -0.04 -0.06 -0.04 2.12 1.56 3h3oB1 VAL 7 HG13 -0.03 0.08 -0.17 -0.04 0.97 0.81 3h3oB1 VAL 7 HG23 -1.17 -0.01 -0.18 -0.04 0.95 -0.45 3h3oB1 MET 8 H 0.02 0.44 0.25 -0.55 8.47 8.63 3h3oB1 MET 8 HA 0.06 0.26 1.18 -0.75 4.52 5.27 3h3oB1 MET 8 HB2 0.01 0.00 -0.06 -0.04 2.15 2.06 3h3oB1 MET 8 HB3 0.08 -0.02 0.02 -0.04 2.03 2.07 3h3oB1 MET 8 HG2 0.03 -0.06 -0.21 -0.04 2.63 2.35 3h3oB1 MET 8 HG3 -0.09 0.11 -0.04 -0.04 2.56 2.51 3h3oB1 MET 8 HE3 -0.71 0.02 -0.17 -0.04 2.10 1.20 3h3oB1 ALA 9 H 0.08 0.62 0.38 -0.55 8.40 8.93 3h3oB1 ALA 9 HA 0.09 0.25 0.96 -0.75 4.34 4.88 3h3oB1 ALA 9 HB3 0.21 -0.03 -0.10 -0.04 1.41 1.44 3h3oB1 ILE 10 H 0.06 0.69 0.37 -0.55 8.25 8.83 3h3oB1 ILE 10 HA 0.04 0.26 1.22 -0.75 4.18 4.95 3h3oB1 ILE 10 HB 0.07 -0.02 0.22 -0.04 1.89 2.12 3h3oB1 ILE 10 HG12 0.05 0.04 -0.09 -0.04 1.49 1.45 3h3oB1 ILE 10 HG13 0.07 -0.06 -0.34 -0.04 1.21 0.84 3h3oB1 ILE 10 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 3h3oB1 ILE 10 HD13 0.12 0.01 -0.10 -0.04 0.88 0.88 3h3oB1 ASP 11 H 0.05 0.77 0.30 -0.55 8.40 8.98 3h3oB1 ASP 11 HA 0.06 0.27 0.96 -0.75 4.63 5.17 3h3oB1 ASP 11 HB2 0.07 -0.03 -0.10 -0.04 2.71 2.61 3h3oB1 ASP 11 HB3 0.06 -0.01 0.19 -0.04 2.70 2.91 3h3oB1 GLN 12 H 0.08 0.64 0.26 -0.55 8.47 8.90 3h3oB1 GLN 12 HA 0.12 0.09 0.77 -0.75 4.36 4.58 3h3oB1 GLN 12 HB2 0.10 0.06 0.11 -0.04 2.15 2.37 3h3oB1 GLN 12 HB3 0.11 -0.14 0.30 -0.04 2.02 2.25 3h3oB1 GLN 12 HG2 0.05 0.04 -0.01 -0.04 2.40 2.45 3h3oB1 GLN 12 HG3 0.10 -0.01 -0.02 -0.04 2.39 2.42 3h3oB1 GLN 12 HE21 0.30 0.31 -0.12 -0.04 6.97 7.42 3h3oB1 GLN 12 HE22 0.16 -0.08 -0.12 -0.04 7.69 7.61 3h3oB1 GLY 13 H 0.19 0.60 0.45 -0.55 8.43 9.13 3h3oB1 GLY 13 HA2 0.19 -0.02 0.66 -0.51 4.01 4.33 3h3oB1 GLY 13 HA3 0.19 -0.06 0.43 -0.51 4.01 4.05 3h3oB1 THR 14 H 0.30 0.02 0.23 -0.55 8.28 8.28 3h3oB1 THR 14 HA 0.52 0.16 0.51 -0.75 4.39 4.83 3h3oB1 THR 14 HB 0.37 -0.08 0.16 -0.04 4.32 4.73 3h3oB1 THR 14 HG23 0.29 0.03 -0.02 -0.04 1.22 1.48 3h3oB1 THR 15 H 0.07 -0.08 0.08 -0.55 8.28 7.80 3h3oB1 THR 15 HA -0.56 0.37 1.02 -0.75 4.39 4.47 3h3oB1 THR 15 HB -0.15 0.07 0.15 -0.04 4.32 4.34 3h3oB1 THR 15 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 3h3oB1 SER 16 H 0.03 -0.05 -0.04 -0.55 8.46 7.85 3h3oB1 SER 16 HA -0.01 0.26 0.78 -0.75 4.49 4.76 3h3oB1 SER 16 HB2 0.03 0.14 -0.02 -0.04 3.95 4.06 3h3oB1 SER 16 HB3 -0.04 0.01 -0.30 -0.04 3.93 3.56 3h3oB1 SER 17 H 0.15 0.72 0.40 -0.55 8.46 9.18 3h3oB1 SER 17 HA 0.14 0.13 1.12 -0.75 4.49 5.13 3h3oB1 SER 17 HB2 0.10 0.10 -0.05 -0.04 3.95 4.06 3h3oB1 SER 17 HB3 0.06 0.03 -0.08 -0.04 3.93 3.90 3h3oB1 ARG 18 H 0.06 0.45 0.32 -0.55 8.46 8.74 3h3oB1 ARG 18 HA 0.01 0.44 1.07 -0.75 4.34 5.11 3h3oB1 ARG 18 HB2 0.03 -0.06 -0.07 -0.04 1.90 1.76 3h3oB1 ARG 18 HB3 0.04 -0.12 0.07 -0.04 1.80 1.75 3h3oB1 ARG 18 HG2 -0.01 -0.01 -0.16 -0.04 1.67 1.45 3h3oB1 ARG 18 HG3 -0.01 0.19 -0.07 -0.04 1.67 1.73 3h3oB1 ARG 18 HD2 -0.01 0.04 -0.10 -0.04 3.22 3.11 3h3oB1 ARG 18 HD3 0.02 -0.03 -0.09 -0.04 3.22 3.07 3h3oB1 ALA 19 H -0.04 0.55 0.35 -0.55 8.40 8.72 3h3oB1 ALA 19 HA -0.01 0.28 1.07 -0.75 4.34 4.92 3h3oB1 ALA 19 HB3 -0.07 0.06 -0.13 -0.04 1.41 1.23 3h3oB1 ILE 20 H -0.03 0.51 0.33 -0.55 8.25 8.50 3h3oB1 ILE 20 HA -0.21 0.30 1.02 -0.75 4.18 4.54 3h3oB1 ILE 20 HB -0.12 -0.08 0.03 -0.04 1.89 1.69 3h3oB1 ILE 20 HG12 -0.14 0.10 -0.02 -0.04 1.49 1.40 3h3oB1 ILE 20 HG13 -0.05 -0.12 -0.25 -0.04 1.21 0.76 3h3oB1 ILE 20 HG23 -0.98 0.05 -0.10 -0.04 0.93 -0.14 3h3oB1 ILE 20 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 3h3oB1 ILE 21 H -0.31 0.46 0.22 -0.55 8.25 8.08 3h3oB1 ILE 21 HA -0.07 0.24 1.02 -0.75 4.18 4.62 3h3oB1 ILE 21 HB -0.21 -0.07 0.09 -0.04 1.89 1.65 3h3oB1 ILE 21 HG12 -0.21 0.02 -0.20 -0.04 1.49 1.06 3h3oB1 ILE 21 HG13 -0.30 -0.09 -0.43 -0.04 1.21 0.35 3h3oB1 ILE 21 HG23 -0.15 0.01 -0.23 -0.04 0.93 0.52 3h3oB1 ILE 21 HD13 -0.44 0.04 -0.30 -0.04 0.88 0.13 3h3oB1 PHE 22 H 0.26 0.62 0.28 -0.55 8.34 8.95 3h3oB1 PHE 22 HA 0.14 0.27 0.78 -0.75 4.62 5.05 3h3oB1 PHE 22 HB2 0.22 0.05 -0.01 -0.04 3.15 3.37 3h3oB1 PHE 22 HB3 0.30 0.02 -0.04 -0.04 3.06 3.30 3h3oB1 PHE 22 HD2 0.10 0.12 -0.33 -0.04 7.28 7.13 3h3oB1 PHE 22 HE2 0.02 -0.02 -0.19 -0.04 7.38 7.15 3h3oB1 PHE 22 HZ -0.02 -0.13 -0.12 -0.04 7.32 7.01 3h3oB1 ASP 23 H 0.44 0.11 0.22 -0.55 8.40 8.63 3h3oB1 ASP 23 HA 0.52 0.34 1.00 -0.75 4.63 5.73 3h3oB1 ASP 23 HB2 0.25 0.03 0.25 -0.04 2.71 3.21 3h3oB1 ASP 23 HB3 0.46 0.11 0.08 -0.04 2.70 3.31 3h3oB1 ARG 24 H 0.16 0.29 0.22 -0.55 8.46 8.58 3h3oB1 ARG 24 HA 0.24 0.12 0.33 -0.75 4.34 4.27 3h3oB1 ARG 24 HB2 -0.33 0.09 0.19 -0.04 1.90 1.81 3h3oB1 ARG 24 HB3 -0.04 -0.03 0.07 -0.04 1.80 1.75 3h3oB1 ARG 24 HG2 -0.05 -0.03 0.06 -0.04 1.67 1.61 3h3oB1 ARG 24 HG3 -0.85 0.10 0.10 -0.04 1.67 0.99 3h3oB1 ARG 24 HD2 -0.17 -0.06 0.03 -0.04 3.22 2.98 3h3oB1 ARG 24 HD3 -0.31 0.05 0.06 -0.04 3.22 2.98 3h3oB1 ASN 25 H 0.26 -0.03 -0.38 -0.55 8.53 7.83 3h3oB1 ASN 25 HA 0.22 0.24 0.69 -0.75 4.76 5.15 3h3oB1 ASN 25 HB2 0.17 -0.09 -0.01 -0.04 2.88 2.90 3h3oB1 ASN 25 HB3 0.13 0.08 0.10 -0.04 2.79 3.05 3h3oB1 ASN 25 HD21 0.07 0.04 -0.00 -0.04 7.03 7.09 3h3oB1 ASN 25 HD22 0.12 -0.03 0.01 -0.04 7.74 7.80 3h3oB1 GLY 26 H 0.48 0.52 -0.25 -0.55 8.43 8.63 3h3oB1 GLY 26 HA2 0.43 0.02 0.22 -0.51 4.01 4.17 3h3oB1 GLY 26 HA3 0.25 0.16 0.51 -0.51 4.01 4.42 3h3oB1 LYS 27 H 0.31 -0.06 -0.11 -0.55 8.42 8.02 3h3oB1 LYS 27 HA 0.20 0.15 0.67 -0.75 4.32 4.58 3h3oB1 LYS 27 HB2 0.15 0.07 -0.04 -0.04 1.87 2.00 3h3oB1 LYS 27 HB3 0.18 -0.11 0.07 -0.04 1.79 1.89 3h3oB1 LYS 27 HG2 0.09 0.19 -0.48 -0.04 1.46 1.22 3h3oB1 LYS 27 HG3 0.09 0.00 -0.03 -0.04 1.46 1.48 3h3oB1 LYS 27 HD2 0.09 -0.02 -0.03 -0.04 1.69 1.69 3h3oB1 LYS 27 HD3 0.12 -0.06 -0.07 -0.04 1.68 1.62 3h3oB1 LYS 27 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 3h3oB1 LYS 27 HE3 0.05 0.12 -0.05 -0.04 2.99 3.07 3h3oB1 LYS 28 H 0.11 0.15 0.16 -0.55 8.42 8.28 3h3oB1 LYS 28 HA -0.33 0.04 0.47 -0.75 4.32 3.75 3h3oB1 LYS 28 HB2 -0.12 -0.05 0.10 -0.04 1.87 1.75 3h3oB1 LYS 28 HB3 -0.02 0.00 0.18 -0.04 1.79 1.91 3h3oB1 LYS 28 HG2 -0.11 0.06 -0.28 -0.04 1.46 1.10 3h3oB1 LYS 28 HG3 -0.26 0.05 0.01 -0.04 1.46 1.22 3h3oB1 LYS 28 HD2 -0.08 -0.10 -0.02 -0.04 1.69 1.46 3h3oB1 LYS 28 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 3h3oB1 LYS 28 HE2 -0.10 -0.01 -0.09 -0.04 2.99 2.76 3h3oB1 LYS 28 HE3 -0.04 -0.07 -0.07 -0.04 2.99 2.77 3h3oB1 ILE 29 H -0.15 0.69 0.52 -0.55 8.25 8.76 3h3oB1 ILE 29 HA -0.04 0.16 0.92 -0.75 4.18 4.47 3h3oB1 ILE 29 HB -0.13 0.05 0.05 -0.04 1.89 1.82 3h3oB1 ILE 29 HG12 0.06 0.00 -0.14 -0.04 1.49 1.38 3h3oB1 ILE 29 HG13 0.10 0.20 -0.14 -0.04 1.21 1.33 3h3oB1 ILE 29 HG23 -0.13 -0.01 0.05 -0.04 0.93 0.79 3h3oB1 ILE 29 HD13 0.25 -0.02 -0.04 -0.04 0.88 1.02 3h3oB1 GLY 30 H -0.19 0.14 0.35 -0.55 8.43 8.18 3h3oB1 GLY 30 HA2 -0.11 0.25 0.58 -0.51 4.01 4.22 3h3oB1 GLY 30 HA3 -0.16 0.12 0.29 -0.51 4.01 3.74 3h3oB1 SER 31 H -0.11 0.38 0.23 -0.55 8.46 8.42 3h3oB1 SER 31 HA -0.13 0.32 0.72 -0.75 4.49 4.65 3h3oB1 SER 31 HB2 -0.13 0.11 -0.16 -0.04 3.95 3.73 3h3oB1 SER 31 HB3 -0.07 0.01 -0.11 -0.04 3.93 3.71 3h3oB1 SER 32 H -0.07 0.27 0.28 -0.55 8.46 8.40 3h3oB1 SER 32 HA -0.04 0.10 0.62 -0.75 4.49 4.42 3h3oB1 SER 32 HB2 -0.07 0.14 -0.53 -0.04 3.95 3.45 3h3oB1 SER 32 HB3 -0.06 0.12 0.09 -0.04 3.93 4.03 3h3oB1 GLN 33 H -0.01 0.30 0.23 -0.55 8.47 8.43 3h3oB1 GLN 33 HA 0.01 0.36 1.17 -0.75 4.36 5.14 3h3oB1 GLN 33 HB2 0.01 -0.06 -0.11 -0.04 2.15 1.95 3h3oB1 GLN 33 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 3h3oB1 GLN 33 HG2 0.02 0.02 -0.13 -0.04 2.40 2.27 3h3oB1 GLN 33 HG3 0.03 0.01 -0.06 -0.04 2.39 2.33 3h3oB1 GLN 33 HE21 0.02 -0.04 -0.07 -0.04 6.97 6.84 3h3oB1 GLN 33 HE22 0.01 0.03 -0.13 -0.04 7.69 7.57 3h3oB1 LYS 34 H 0.04 0.55 0.40 -0.55 8.42 8.86 3h3oB1 LYS 34 HA 0.02 0.10 0.76 -0.75 4.32 4.44 3h3oB1 LYS 34 HB2 0.01 0.04 -0.16 -0.04 1.87 1.71 3h3oB1 LYS 34 HB3 0.04 0.01 0.07 -0.04 1.79 1.87 3h3oB1 LYS 34 HG2 0.05 0.22 0.07 -0.04 1.46 1.75 3h3oB1 LYS 34 HG3 0.02 -0.02 0.13 -0.04 1.46 1.55 3h3oB1 LYS 34 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 3h3oB1 LYS 34 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 3h3oB1 LYS 34 HE2 0.04 0.14 0.05 -0.04 2.99 3.18 3h3oB1 LYS 34 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 3h3oB1 GLU 35 H 0.02 0.15 0.21 -0.55 8.60 8.42 3h3oB1 GLU 35 HA -0.07 0.15 1.00 -0.75 4.29 4.61 3h3oB1 GLU 35 HB2 -0.04 0.00 -0.00 -0.04 2.09 2.01 3h3oB1 GLU 35 HB3 -0.13 0.13 0.19 -0.04 1.99 2.14 3h3oB1 GLU 35 HG2 -0.02 -0.11 -0.06 -0.04 2.34 2.11 3h3oB1 GLU 35 HG3 -0.01 0.03 0.07 -0.04 2.34 2.38 3h3oB1 PHE 36 H -0.53 0.48 0.25 -0.55 8.34 7.99 3h3oB1 PHE 36 HA -0.02 0.17 0.74 -0.75 4.62 4.76 3h3oB1 PHE 36 HB2 -0.03 -0.02 -0.05 -0.04 3.15 3.01 3h3oB1 PHE 36 HB3 -0.02 0.05 -0.19 -0.04 3.06 2.86 3h3oB1 PHE 36 HD2 -0.12 0.09 -0.25 -0.04 7.28 6.95 3h3oB1 PHE 36 HE2 -0.74 -0.02 -0.25 -0.04 7.38 6.32 3h3oB1 PHE 36 HZ -0.15 0.17 -0.18 -0.04 7.32 7.12 3h3oB1 PRO 37 HA -0.15 0.01 0.45 -0.51 4.44 4.24 3h3oB1 PRO 37 HB2 -0.19 -0.07 0.04 -0.04 2.28 2.03 3h3oB1 PRO 37 HB3 -0.24 0.08 0.06 -0.04 2.02 1.88 3h3oB1 PRO 37 HG2 0.10 0.03 0.09 -0.04 2.03 2.21 3h3oB1 PRO 37 HG3 0.02 0.08 0.09 -0.04 2.03 2.19 3h3oB1 PRO 37 HD2 0.18 0.03 0.16 -0.04 3.68 4.01 3h3oB1 PRO 37 HD3 0.12 0.19 0.24 -0.04 3.65 4.17 3h3oB1 GLN 38 H -0.27 0.19 0.24 -0.55 8.47 8.08 3h3oB1 GLN 38 HA -0.12 0.20 1.00 -0.75 4.36 4.68 3h3oB1 GLN 38 HB2 -0.12 -0.02 0.14 -0.04 2.15 2.11 3h3oB1 GLN 38 HB3 -0.27 -0.00 0.08 -0.04 2.02 1.79 3h3oB1 GLN 38 HG2 -0.14 0.03 0.03 -0.04 2.40 2.29 3h3oB1 GLN 38 HG3 0.02 -0.07 0.05 -0.04 2.39 2.35 3h3oB1 GLN 38 HE21 -0.65 0.12 0.17 -0.04 6.97 6.56 3h3oB1 GLN 38 HE22 -0.55 0.47 0.05 -0.04 7.69 7.62 3h3oB1 TYR 39 H -0.30 0.55 0.35 -0.55 8.29 8.34 3h3oB1 TYR 39 HA -0.25 0.19 1.03 -0.75 4.56 4.78 3h3oB1 TYR 39 HB2 -0.10 -0.04 0.07 -0.04 3.06 2.95 3h3oB1 TYR 39 HB3 -0.06 0.02 -0.03 -0.04 2.98 2.88 3h3oB1 TYR 39 HD2 0.01 0.02 -0.16 -0.04 7.15 6.98 3h3oB1 TYR 39 HE2 0.05 -0.06 -0.06 -0.04 6.85 6.75 3h3oB1 PHE 40 H 0.09 0.19 0.05 -0.55 8.34 8.12 3h3oB1 PHE 40 HA 0.10 0.36 0.91 -0.75 4.62 5.23 3h3oB1 PHE 40 HB2 0.03 -0.00 0.17 -0.04 3.15 3.31 3h3oB1 PHE 40 HB3 0.02 0.03 0.14 -0.04 3.06 3.21 3h3oB1 PHE 40 HD2 0.02 0.17 0.04 -0.04 7.28 7.46 3h3oB1 PHE 40 HE2 -0.03 -0.02 -0.06 -0.04 7.38 7.23 3h3oB1 PHE 40 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.16 3h3oB1 PRO 41 HA 0.03 0.07 0.37 -0.51 4.44 4.40 3h3oB1 PRO 41 HB2 -0.02 0.07 -0.02 -0.04 2.28 2.27 3h3oB1 PRO 41 HB3 0.09 -0.00 0.05 -0.04 2.02 2.12 3h3oB1 PRO 41 HG2 0.44 0.03 -0.07 -0.04 2.03 2.39 3h3oB1 PRO 41 HG3 0.37 0.02 -0.07 -0.04 2.03 2.31 3h3oB1 PRO 41 HD2 0.20 0.21 -0.17 -0.04 3.68 3.88 3h3oB1 PRO 41 HD3 0.14 0.02 -0.24 -0.04 3.65 3.53 3h3oB1 LYS 42 H 0.01 0.16 -0.42 -0.55 8.42 7.61 3h3oB1 LYS 42 HA -0.22 0.13 0.49 -0.75 4.32 3.97 3h3oB1 LYS 42 HB2 -0.85 0.13 -0.24 -0.04 1.87 0.87 3h3oB1 LYS 42 HB3 -1.80 -0.07 -0.18 -0.04 1.79 -0.29 3h3oB1 LYS 42 HG2 -0.36 0.03 0.02 -0.04 1.46 1.11 3h3oB1 LYS 42 HG3 -0.34 0.02 0.12 -0.04 1.46 1.22 3h3oB1 LYS 42 HD2 -0.63 0.01 -0.07 -0.04 1.69 0.96 3h3oB1 LYS 42 HD3 -0.25 0.01 0.00 -0.04 1.68 1.40 3h3oB1 LYS 42 HE2 -1.34 -0.05 -0.08 -0.04 2.99 1.48 3h3oB1 LYS 42 HE3 -0.37 0.01 -0.02 -0.04 2.99 2.56 3h3oB1 SER 43 H -0.14 0.17 0.11 -0.55 8.46 8.05 3h3oB1 SER 43 HA -0.02 -0.00 0.40 -0.75 4.49 4.12 3h3oB1 SER 43 HB2 -0.04 0.01 0.15 -0.04 3.95 4.03 3h3oB1 SER 43 HB3 -0.03 0.01 0.18 -0.04 3.93 4.05 3h3oB1 GLY 44 H 0.06 0.12 0.24 -0.55 8.43 8.31 3h3oB1 GLY 44 HA2 0.07 0.02 0.32 -0.51 4.01 3.91 3h3oB1 GLY 44 HA3 0.15 0.19 0.64 -0.51 4.01 4.49 3h3oB1 TRP 45 H 0.35 0.68 -0.01 -0.55 7.97 8.45 3h3oB1 TRP 45 HA -0.11 -0.08 0.86 -0.75 4.62 4.53 3h3oB1 TRP 45 HB2 0.00 -0.06 0.07 -0.04 3.23 3.20 3h3oB1 TRP 45 HB3 -0.10 -0.02 -0.04 -0.04 3.23 3.03 3h3oB1 TRP 45 HD1 -0.05 0.00 -0.66 -0.04 7.22 6.48 3h3oB1 TRP 45 HE1 -0.01 0.08 -0.13 -0.04 10.20 10.10 3h3oB1 TRP 45 HE3 -0.09 -0.05 -0.09 -0.04 7.59 7.31 3h3oB1 TRP 45 HZ2 0.14 0.05 -0.01 -0.04 7.44 7.57 3h3oB1 TRP 45 HZ3 0.19 0.01 -0.05 -0.04 7.13 7.24 3h3oB1 TRP 45 HH2 0.42 0.04 -0.02 -0.04 7.19 7.58 3h3oB1 VAL 46 H -0.08 0.15 0.21 -0.55 8.24 7.96 3h3oB1 VAL 46 HA -0.08 0.45 0.96 -0.75 4.13 4.71 3h3oB1 VAL 46 HB -0.20 -0.19 0.10 -0.04 2.12 1.78 3h3oB1 VAL 46 HG13 -0.23 0.00 -0.03 -0.04 0.97 0.68 3h3oB1 VAL 46 HG23 0.12 0.03 -0.41 -0.04 0.95 0.65 3h3oB1 GLU 47 H -0.15 0.61 0.39 -0.55 8.60 8.91 3h3oB1 GLU 47 HA -0.17 0.19 1.18 -0.75 4.29 4.73 3h3oB1 GLU 47 HB2 0.07 -0.06 -0.02 -0.04 2.09 2.04 3h3oB1 GLU 47 HB3 -0.00 0.08 0.05 -0.04 1.99 2.07 3h3oB1 GLU 47 HG2 -0.15 0.05 -0.22 -0.04 2.34 1.98 3h3oB1 GLU 47 HG3 0.03 -0.06 -0.27 -0.04 2.34 2.00 3h3oB1 HIS 48 H 0.05 0.67 0.39 -0.55 8.41 8.97 3h3oB1 HIS 48 HA 0.21 0.25 0.90 -0.75 4.63 5.23 3h3oB1 HIS 48 HB2 0.06 -0.05 -0.02 -0.04 3.26 3.21 3h3oB1 HIS 48 HB3 0.09 0.02 -0.07 -0.04 3.20 3.20 3h3oB1 HIS 48 HD2 0.08 0.16 0.21 -0.04 6.97 7.38 3h3oB1 HIS 48 HE1 0.27 -0.13 0.10 -0.04 7.75 7.95 3h3oB1 ASN 49 H 0.32 0.29 0.14 -0.55 8.53 8.74 3h3oB1 ASN 49 HA 0.07 0.15 0.86 -0.75 4.76 5.09 3h3oB1 ASN 49 HB2 0.21 0.12 0.10 -0.04 2.88 3.26 3h3oB1 ASN 49 HB3 0.20 -0.03 0.23 -0.04 2.79 3.15 3h3oB1 ASN 49 HD21 0.05 0.09 0.00 -0.04 7.03 7.13 3h3oB1 ASN 49 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 3h3oB1 ALA 50 H -0.08 0.30 0.17 -0.55 8.40 8.24 3h3oB1 ALA 50 HA -0.09 0.05 0.34 -0.75 4.34 3.89 3h3oB1 ALA 50 HB3 -0.82 0.06 0.06 -0.04 1.41 0.67 3h3oB1 ASN 51 H 0.10 0.08 -0.26 -0.55 8.53 7.91 3h3oB1 ASN 51 HA 0.43 0.18 0.54 -0.75 4.76 5.15 3h3oB1 ASN 51 HB2 0.15 -0.05 0.05 -0.04 2.88 2.99 3h3oB1 ASN 51 HB3 0.21 0.07 -0.00 -0.04 2.79 3.02 3h3oB1 ASN 51 HD21 0.12 0.11 0.04 -0.04 7.03 7.25 3h3oB1 ASN 51 HD22 0.10 -0.06 0.02 -0.04 7.74 7.76 3h3oB1 GLU 52 H 0.13 0.11 -0.16 -0.55 8.60 8.14 3h3oB1 GLU 52 HA 0.10 0.11 0.47 -0.75 4.29 4.22 3h3oB1 GLU 52 HB2 0.12 0.07 0.16 -0.04 2.09 2.40 3h3oB1 GLU 52 HB3 0.12 0.03 0.08 -0.04 1.99 2.18 3h3oB1 GLU 52 HG2 0.12 0.06 0.04 -0.04 2.34 2.52 3h3oB1 GLU 52 HG3 0.14 -0.09 0.06 -0.04 2.34 2.41 3h3oB1 ILE 53 H 0.02 0.35 -0.27 -0.55 8.25 7.79 3h3oB1 ILE 53 HA -0.52 0.06 0.37 -0.75 4.18 3.34 3h3oB1 ILE 53 HB 0.05 0.12 0.08 -0.04 1.89 2.10 3h3oB1 ILE 53 HG12 -1.39 0.03 -0.07 -0.04 1.49 0.02 3h3oB1 ILE 53 HG13 -0.37 0.06 -0.08 -0.04 1.21 0.77 3h3oB1 ILE 53 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.64 3h3oB1 ILE 53 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.61 3h3oB1 TRP 54 H 0.40 0.42 -0.23 -0.55 7.97 8.01 3h3oB1 TRP 54 HA 0.01 0.01 0.42 -0.75 4.62 4.30 3h3oB1 TRP 54 HB2 0.13 0.04 0.12 -0.04 3.23 3.47 3h3oB1 TRP 54 HB3 0.12 0.13 0.21 -0.04 3.23 3.65 3h3oB1 TRP 54 HD1 0.00 0.01 -0.04 -0.04 7.22 7.16 3h3oB1 TRP 54 HE1 -0.07 0.05 -0.04 -0.04 10.20 10.10 3h3oB1 TRP 54 HE3 -0.15 -0.06 0.03 -0.04 7.59 7.36 3h3oB1 TRP 54 HZ2 -0.11 0.10 -0.04 -0.04 7.44 7.34 3h3oB1 TRP 54 HZ3 -0.11 -0.02 -0.02 -0.04 7.13 6.94 3h3oB1 TRP 54 HH2 -0.08 0.07 -0.10 -0.04 7.19 7.03 3h3oB1 ASN 55 H 0.07 0.52 -0.14 -0.55 8.53 8.43 3h3oB1 ASN 55 HA -0.37 0.04 0.41 -0.75 4.76 4.09 3h3oB1 ASN 55 HB2 0.01 0.08 0.09 -0.04 2.88 3.01 3h3oB1 ASN 55 HB3 -0.05 -0.02 0.05 -0.04 2.79 2.73 3h3oB1 ASN 55 HD21 0.15 0.02 -0.01 -0.04 7.03 7.15 3h3oB1 ASN 55 HD22 -0.15 -0.05 -0.06 -0.04 7.74 7.44 3h3oB1 SER 56 H -0.07 0.30 -0.60 -0.55 8.46 7.55 3h3oB1 SER 56 HA -0.01 0.04 0.39 -0.75 4.49 4.16 3h3oB1 SER 56 HB2 0.00 0.08 0.06 -0.04 3.95 4.06 3h3oB1 SER 56 HB3 -0.12 0.31 0.18 -0.04 3.93 4.26 3h3oB1 VAL 57 H -0.16 0.49 -0.15 -0.55 8.24 7.87 3h3oB1 VAL 57 HA -0.08 -0.04 0.40 -0.75 4.13 3.66 3h3oB1 VAL 57 HB -0.27 0.18 0.14 -0.04 2.12 2.12 3h3oB1 VAL 57 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.77 3h3oB1 VAL 57 HG23 0.05 0.03 -0.01 -0.04 0.95 0.97 3h3oB1 GLN 58 H -0.61 0.56 -0.08 -0.55 8.47 7.80 3h3oB1 GLN 58 HA -0.39 0.05 0.37 -0.75 4.36 3.64 3h3oB1 GLN 58 HB2 -0.38 0.05 0.11 -0.04 2.15 1.89 3h3oB1 GLN 58 HB3 -0.29 -0.01 -0.00 -0.04 2.02 1.67 3h3oB1 GLN 58 HG2 -1.10 0.01 0.01 -0.04 2.40 1.29 3h3oB1 GLN 58 HG3 -1.72 0.22 -0.02 -0.04 2.39 0.84 3h3oB1 GLN 58 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 3h3oB1 GLN 58 HE22 -0.16 0.01 -0.01 -0.04 7.69 7.49 3h3oB1 SER 59 H -0.17 0.53 -0.33 -0.55 8.46 7.94 3h3oB1 SER 59 HA -0.06 0.02 0.40 -0.75 4.49 4.10 3h3oB1 SER 59 HB2 -0.05 0.16 0.16 -0.04 3.95 4.17 3h3oB1 SER 59 HB3 -0.03 -0.07 -0.04 -0.04 3.93 3.74 3h3oB1 VAL 60 H -0.07 0.48 -0.18 -0.55 8.24 7.93 3h3oB1 VAL 60 HA -0.04 0.01 0.31 -0.75 4.13 3.65 3h3oB1 VAL 60 HB -0.03 -0.08 -0.06 -0.04 2.12 1.91 3h3oB1 VAL 60 HG13 -0.00 0.05 -0.28 -0.04 0.97 0.70 3h3oB1 VAL 60 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.78 3h3oB1 ILE 61 H -0.07 0.53 -0.34 -0.55 8.25 7.82 3h3oB1 ILE 61 HA -0.11 -0.00 0.40 -0.75 4.18 3.71 3h3oB1 ILE 61 HB 0.00 0.14 0.13 -0.04 1.89 2.11 3h3oB1 ILE 61 HG12 0.07 -0.08 -0.06 -0.04 1.49 1.38 3h3oB1 ILE 61 HG13 -0.02 0.15 0.01 -0.04 1.21 1.30 3h3oB1 ILE 61 HG23 0.14 -0.00 -0.17 -0.04 0.93 0.85 3h3oB1 ILE 61 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.86 3h3oB1 ALA 62 H 0.00 0.56 -0.08 -0.55 8.40 8.34 3h3oB1 ALA 62 HA 0.04 0.04 0.40 -0.75 4.34 4.06 3h3oB1 ALA 62 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 3h3oB1 GLY 63 H -0.04 0.63 -0.17 -0.55 8.43 8.30 3h3oB1 GLY 63 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 3h3oB1 GLY 63 HA3 -0.05 0.03 0.28 -0.51 4.01 3.77 3h3oB1 ALA 64 H -0.13 0.44 -0.48 -0.55 8.40 7.69 3h3oB1 ALA 64 HA -0.14 -0.02 0.36 -0.75 4.34 3.79 3h3oB1 ALA 64 HB3 -0.28 0.03 -0.10 -0.04 1.41 1.03 3h3oB1 PHE 65 H -0.17 0.45 -0.18 -0.55 8.34 7.89 3h3oB1 PHE 65 HA -0.12 0.00 0.27 -0.75 4.62 4.02 3h3oB1 PHE 65 HB2 -0.25 0.08 0.11 -0.04 3.15 3.05 3h3oB1 PHE 65 HB3 -0.21 0.09 -0.06 -0.04 3.06 2.83 3h3oB1 PHE 65 HD2 -0.23 0.04 -0.24 -0.04 7.28 6.81 3h3oB1 PHE 65 HE2 -0.17 -0.01 -0.25 -0.04 7.38 6.91 3h3oB1 PHE 65 HZ 0.35 0.00 -0.12 -0.04 7.32 7.51 3h3oB1 ILE 66 H -0.00 0.37 -0.31 -0.55 8.25 7.76 3h3oB1 ILE 66 HA -0.02 0.08 0.47 -0.75 4.18 3.96 3h3oB1 ILE 66 HB -0.03 0.06 0.16 -0.04 1.89 2.03 3h3oB1 ILE 66 HG12 -0.04 -0.03 0.02 -0.04 1.49 1.39 3h3oB1 ILE 66 HG13 -0.04 0.08 0.04 -0.04 1.21 1.25 3h3oB1 ILE 66 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3h3oB1 ILE 66 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 3h3oB1 GLU 67 H -0.05 0.49 -0.03 -0.55 8.60 8.46 3h3oB1 GLU 67 HA -0.04 0.04 0.48 -0.75 4.29 4.03 3h3oB1 GLU 67 HB2 -0.05 0.00 0.23 -0.04 2.09 2.24 3h3oB1 GLU 67 HB3 -0.07 -0.08 0.24 -0.04 1.99 2.03 3h3oB1 GLU 67 HG2 -0.05 0.08 0.23 -0.04 2.34 2.56 3h3oB1 GLU 67 HG3 -0.04 -0.05 0.15 -0.04 2.34 2.37 3h3oB1 SER 68 H -0.05 0.17 -0.71 -0.55 8.46 7.31 3h3oB1 SER 68 HA -0.08 0.35 1.04 -0.75 4.49 5.05 3h3oB1 SER 68 HB2 -0.17 -0.10 -0.06 -0.04 3.95 3.58 3h3oB1 SER 68 HB3 -0.14 -0.14 -0.06 -0.04 3.93 3.55 3h3oB1 GLY 69 H -0.03 0.35 -0.05 -0.55 8.43 8.15 3h3oB1 GLY 69 HA2 -0.02 -0.00 0.40 -0.51 4.01 3.88 3h3oB1 GLY 69 HA3 -0.02 0.04 0.53 -0.51 4.01 4.05 3h3oB1 ILE 70 H -0.06 0.11 -0.88 -0.55 8.25 6.87 3h3oB1 ILE 70 HA 0.01 -0.01 0.29 -0.75 4.18 3.72 3h3oB1 ILE 70 HB -0.01 -0.04 -0.14 -0.04 1.89 1.66 3h3oB1 ILE 70 HG12 -0.36 -0.03 -0.02 -0.04 1.49 1.05 3h3oB1 ILE 70 HG13 -0.24 0.20 -0.05 -0.04 1.21 1.08 3h3oB1 ILE 70 HG23 0.10 0.02 -0.13 -0.04 0.93 0.87 3h3oB1 ILE 70 HD13 -1.04 -0.02 -0.11 -0.04 0.88 -0.33 3h3oB1 ARG 71 H 0.06 0.09 0.13 -0.55 8.46 8.19 3h3oB1 ARG 71 HA -0.19 0.28 0.87 -0.75 4.34 4.55 3h3oB1 ARG 71 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 3h3oB1 ARG 71 HB3 -0.07 -0.06 0.03 -0.04 1.80 1.66 3h3oB1 ARG 71 HG2 -0.10 0.09 0.00 -0.04 1.67 1.63 3h3oB1 ARG 71 HG3 -0.03 0.05 -0.07 -0.04 1.67 1.58 3h3oB1 ARG 71 HD2 -0.06 -0.01 0.02 -0.04 3.22 3.13 3h3oB1 ARG 71 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.15 3h3oB1 PRO 72 HA -0.03 0.04 0.32 -0.51 4.44 4.25 3h3oB1 PRO 72 HB2 -0.03 0.02 0.14 -0.04 2.28 2.37 3h3oB1 PRO 72 HB3 0.06 0.12 0.05 -0.04 2.02 2.21 3h3oB1 PRO 72 HG2 -0.40 0.09 0.09 -0.04 2.03 1.77 3h3oB1 PRO 72 HG3 -1.37 0.01 0.02 -0.04 2.03 0.66 3h3oB1 PRO 72 HD2 -0.25 0.10 0.20 -0.04 3.68 3.68 3h3oB1 PRO 72 HD3 -0.59 0.20 0.22 -0.04 3.65 3.44 3h3oB1 GLU 73 H -0.00 0.12 -0.12 -0.55 8.60 8.04 3h3oB1 GLU 73 HA 0.07 0.11 0.30 -0.75 4.29 4.01 3h3oB1 GLU 73 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 3h3oB1 GLU 73 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 3h3oB1 GLU 73 HG2 0.00 -0.10 -0.06 -0.04 2.34 2.14 3h3oB1 GLU 73 HG3 0.04 0.05 -0.24 -0.04 2.34 2.15 3h3oB1 ALA 74 H 0.11 0.37 -0.70 -0.55 8.40 7.64 3h3oB1 ALA 74 HA 0.11 0.22 0.65 -0.75 4.34 4.56 3h3oB1 ALA 74 HB3 0.24 -0.02 0.08 -0.04 1.41 1.66 3h3oB1 ILE 75 H 0.17 0.64 -0.26 -0.55 8.25 8.24 3h3oB1 ILE 75 HA 0.17 -0.03 0.47 -0.75 4.18 4.03 3h3oB1 ILE 75 HB 0.22 0.16 0.07 -0.04 1.89 2.30 3h3oB1 ILE 75 HG12 0.41 0.12 -0.05 -0.04 1.49 1.92 3h3oB1 ILE 75 HG13 0.65 -0.08 -0.11 -0.04 1.21 1.63 3h3oB1 ILE 75 HG23 0.10 -0.06 -0.28 -0.04 0.93 0.65 3h3oB1 ILE 75 HD13 0.25 -0.03 -0.31 -0.04 0.88 0.74 3h3oB1 ALA 76 H -0.02 0.98 0.34 -0.55 8.40 9.16 3h3oB1 ALA 76 HA 0.02 0.35 0.49 -0.75 4.34 4.45 3h3oB1 ALA 76 HB3 -0.06 -0.03 0.02 -0.04 1.41 1.29 3h3oB1 GLY 77 H -0.12 0.07 0.11 -0.55 8.43 7.94 3h3oB1 GLY 77 HA2 -0.05 0.25 0.53 -0.51 4.01 4.23 3h3oB1 GLY 77 HA3 -0.07 0.01 0.21 -0.51 4.01 3.65 3h3oB1 ILE 78 H -0.04 0.70 0.31 -0.55 8.25 8.66 3h3oB1 ILE 78 HA 0.01 0.22 0.90 -0.75 4.18 4.56 3h3oB1 ILE 78 HB -0.06 -0.03 0.08 -0.04 1.89 1.84 3h3oB1 ILE 78 HG12 -0.05 -0.03 -0.14 -0.04 1.49 1.23 3h3oB1 ILE 78 HG13 -0.17 0.04 -0.23 -0.04 1.21 0.81 3h3oB1 ILE 78 HG23 0.02 -0.03 -0.26 -0.04 0.93 0.62 3h3oB1 ILE 78 HD13 -0.66 0.01 -0.14 -0.04 0.88 0.04 3h3oB1 GLY 79 H 0.05 0.64 0.39 -0.55 8.43 8.97 3h3oB1 GLY 79 HA2 0.06 0.12 1.03 -0.51 4.01 4.71 3h3oB1 GLY 79 HA3 0.06 0.16 0.25 -0.51 4.01 3.96 3h3oB1 ILE 80 H 0.04 1.14 0.40 -0.55 8.25 9.28 3h3oB1 ILE 80 HA 0.04 0.17 1.23 -0.75 4.18 4.87 3h3oB1 ILE 80 HB -0.01 0.07 0.21 -0.04 1.89 2.12 3h3oB1 ILE 80 HG12 0.06 0.00 -0.03 -0.04 1.49 1.48 3h3oB1 ILE 80 HG13 0.04 -0.01 -0.45 -0.04 1.21 0.74 3h3oB1 ILE 80 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.74 3h3oB1 ILE 80 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 3h3oB1 THR 81 H 0.04 0.88 0.45 -0.55 8.28 9.11 3h3oB1 THR 81 HA 0.01 0.32 0.97 -0.75 4.39 4.94 3h3oB1 THR 81 HB 0.02 0.05 -0.15 -0.04 4.32 4.20 3h3oB1 THR 81 HG23 0.05 0.01 -0.16 -0.04 1.22 1.08 3h3oB1 ASN 82 H 0.02 0.23 0.29 -0.55 8.53 8.52 3h3oB1 ASN 82 HA 0.07 0.25 0.98 -0.75 4.76 5.31 3h3oB1 ASN 82 HB2 0.09 0.10 0.06 -0.04 2.88 3.10 3h3oB1 ASN 82 HB3 0.07 0.08 -0.33 -0.04 2.79 2.57 3h3oB1 ASN 82 HD21 0.03 -0.14 -0.08 -0.04 7.03 6.80 3h3oB1 ASN 82 HD22 0.07 0.50 -0.07 -0.04 7.74 8.20 3h3oB1 GLN 83 H 0.12 0.70 0.36 -0.55 8.47 9.11 3h3oB1 GLN 83 HA -0.03 -0.10 0.51 -0.75 4.36 3.99 3h3oB1 GLN 83 HB2 0.30 -0.00 0.10 -0.04 2.15 2.51 3h3oB1 GLN 83 HB3 0.26 -0.09 0.07 -0.04 2.02 2.22 3h3oB1 GLN 83 HG2 0.22 0.12 0.10 -0.04 2.40 2.80 3h3oB1 GLN 83 HG3 0.24 -0.06 -0.03 -0.04 2.39 2.50 3h3oB1 GLN 83 HE21 0.44 0.04 -0.03 -0.04 6.97 7.37 3h3oB1 GLN 83 HE22 0.24 0.02 -0.07 -0.04 7.69 7.83 3h3oB1 ARG 84 H -0.24 0.04 0.27 -0.55 8.46 7.98 3h3oB1 ARG 84 HA 0.01 0.14 0.73 -0.75 4.34 4.46 3h3oB1 ARG 84 HB2 -0.22 0.03 0.12 -0.04 1.90 1.79 3h3oB1 ARG 84 HB3 -0.06 0.06 0.19 -0.04 1.80 1.95 3h3oB1 ARG 84 HG2 -0.05 -0.00 0.08 -0.04 1.67 1.65 3h3oB1 ARG 84 HG3 -0.13 -0.07 0.16 -0.04 1.67 1.58 3h3oB1 ARG 84 HD2 -0.07 0.19 0.00 -0.04 3.22 3.30 3h3oB1 ARG 84 HD3 -0.09 -0.18 -0.01 -0.04 3.22 2.90 3h3oB1 GLU 85 H 0.04 0.14 0.15 -0.55 8.60 8.38 3h3oB1 GLU 85 HA 0.11 0.03 0.43 -0.75 4.29 4.11 3h3oB1 GLU 85 HB2 0.13 -0.00 0.01 -0.04 2.09 2.19 3h3oB1 GLU 85 HB3 0.04 0.31 0.16 -0.04 1.99 2.47 3h3oB1 GLU 85 HG2 -0.66 0.16 -0.14 -0.04 2.34 1.65 3h3oB1 GLU 85 HG3 -0.02 0.14 0.15 -0.04 2.34 2.57 3h3oB1 THR 86 H 0.26 0.54 -0.21 -0.55 8.28 8.32 3h3oB1 THR 86 HA 0.16 0.26 0.50 -0.75 4.39 4.56 3h3oB1 THR 86 HB 0.24 -0.06 0.01 -0.04 4.32 4.47 3h3oB1 THR 86 HG23 0.18 0.02 -0.30 -0.04 1.22 1.08 3h3oB1 THR 87 H 0.09 0.53 0.33 -0.55 8.28 8.69 3h3oB1 THR 87 HA 0.20 0.17 0.95 -0.75 4.39 4.95 3h3oB1 THR 87 HB 0.10 -0.03 0.12 -0.04 4.32 4.47 3h3oB1 THR 87 HG23 0.29 -0.02 -0.28 -0.04 1.22 1.17 3h3oB1 VAL 88 H 0.15 0.49 0.28 -0.55 8.24 8.61 3h3oB1 VAL 88 HA -0.02 0.12 0.88 -0.75 4.13 4.36 3h3oB1 VAL 88 HB 0.09 0.08 -0.03 -0.04 2.12 2.22 3h3oB1 VAL 88 HG13 -0.66 0.00 -0.11 -0.04 0.97 0.16 3h3oB1 VAL 88 HG23 -0.19 -0.01 -0.26 -0.04 0.95 0.44 3h3oB1 VAL 89 H 0.03 0.23 0.15 -0.55 8.24 8.11 3h3oB1 VAL 89 HA -0.06 0.41 1.05 -0.75 4.13 4.78 3h3oB1 VAL 89 HB 0.02 -0.06 0.04 -0.04 2.12 2.08 3h3oB1 VAL 89 HG13 -0.09 0.02 -0.21 -0.04 0.97 0.64 3h3oB1 VAL 89 HG23 0.08 -0.01 -0.20 -0.04 0.95 0.77 3h3oB1 TRP 90 H -0.45 0.70 0.25 -0.55 7.97 7.93 3h3oB1 TRP 90 HA -0.11 0.10 0.81 -0.75 4.62 4.65 3h3oB1 TRP 90 HB2 -0.08 0.01 -0.57 -0.04 3.23 2.55 3h3oB1 TRP 90 HB3 -0.25 -0.09 -0.49 -0.04 3.23 2.36 3h3oB1 TRP 90 HD1 -0.56 0.23 -0.59 -0.04 7.22 6.27 3h3oB1 TRP 90 HE1 -2.83 0.09 -0.20 -0.04 10.20 7.21 3h3oB1 TRP 90 HE3 -0.27 -0.19 -0.50 -0.04 7.59 6.59 3h3oB1 TRP 90 HZ2 -0.95 0.06 -0.19 -0.04 7.44 6.32 3h3oB1 TRP 90 HZ3 -0.04 -0.05 -0.29 -0.04 7.13 6.71 3h3oB1 TRP 90 HH2 0.06 -0.09 -0.44 -0.04 7.19 6.68 3h3oB1 ASP 91 H 0.19 0.43 0.07 -0.55 8.40 8.54 3h3oB1 ASP 91 HA -0.02 0.22 0.59 -0.75 4.63 4.66 3h3oB1 ASP 91 HB2 0.06 0.11 0.11 -0.04 2.71 2.94 3h3oB1 ASP 91 HB3 0.13 -0.23 0.20 -0.04 2.70 2.77 3h3oB1 LYS 92 H -0.04 0.77 0.34 -0.55 8.42 8.93 3h3oB1 LYS 92 HA 0.18 0.07 0.29 -0.75 4.32 4.10 3h3oB1 LYS 92 HB2 -0.10 0.05 -0.03 -0.04 1.87 1.75 3h3oB1 LYS 92 HB3 0.03 -0.01 0.10 -0.04 1.79 1.87 3h3oB1 LYS 92 HG2 0.16 -0.02 -0.19 -0.04 1.46 1.37 3h3oB1 LYS 92 HG3 0.29 0.00 0.01 -0.04 1.46 1.72 3h3oB1 LYS 92 HD2 0.10 0.01 -0.04 -0.04 1.69 1.72 3h3oB1 LYS 92 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.58 3h3oB1 LYS 92 HE2 0.05 -0.07 -0.04 -0.04 2.99 2.89 3h3oB1 LYS 92 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95 3h3oB1 THR 93 H 0.11 -0.00 -0.14 -0.55 8.28 7.70 3h3oB1 THR 93 HA 0.15 0.20 0.50 -0.75 4.39 4.48 3h3oB1 THR 93 HB 0.08 -0.17 0.12 -0.04 4.32 4.31 3h3oB1 THR 93 HG23 0.06 0.01 -0.10 -0.04 1.22 1.16 3h3oB1 THR 94 H 0.13 -0.02 -0.01 -0.55 8.28 7.83 3h3oB1 THR 94 HA 0.11 0.11 0.41 -0.75 4.39 4.27 3h3oB1 THR 94 HB 0.10 0.04 0.04 -0.04 4.32 4.45 3h3oB1 THR 94 HG23 0.07 -0.00 0.05 -0.04 1.22 1.30 3h3oB1 GLY 95 H 0.27 0.15 -0.20 -0.55 8.43 8.10 3h3oB1 GLY 95 HA2 0.45 0.21 0.16 -0.51 4.01 4.32 3h3oB1 GLY 95 HA3 0.56 0.15 0.47 -0.51 4.01 4.67 3h3oB1 GLN 96 H 0.20 -0.03 -0.07 -0.55 8.47 8.01 3h3oB1 GLN 96 HA 0.19 0.23 0.83 -0.75 4.36 4.86 3h3oB1 GLN 96 HB2 0.11 -0.09 0.04 -0.04 2.15 2.16 3h3oB1 GLN 96 HB3 0.09 0.10 -0.05 -0.04 2.02 2.13 3h3oB1 GLN 96 HG2 0.12 0.02 -0.24 -0.04 2.40 2.26 3h3oB1 GLN 96 HG3 0.09 -0.02 -0.06 -0.04 2.39 2.36 3h3oB1 GLN 96 HE21 0.12 -0.05 -0.02 -0.04 6.97 6.97 3h3oB1 GLN 96 HE22 0.09 -0.02 -0.03 -0.04 7.69 7.69 3h3oB1 PRO 97 HA 0.04 0.22 0.54 -0.51 4.44 4.73 3h3oB1 PRO 97 HB2 -0.06 -0.03 0.08 -0.04 2.28 2.23 3h3oB1 PRO 97 HB3 -0.20 0.09 0.17 -0.04 2.02 2.04 3h3oB1 PRO 97 HG2 -0.20 -0.20 0.06 -0.04 2.03 1.65 3h3oB1 PRO 97 HG3 -0.74 0.08 0.01 -0.04 2.03 1.34 3h3oB1 PRO 97 HD2 0.07 0.05 0.18 -0.04 3.68 3.94 3h3oB1 PRO 97 HD3 0.19 0.32 0.23 -0.04 3.65 4.34 3h3oB1 ILE 98 H 0.04 0.58 0.36 -0.55 8.25 8.68 3h3oB1 ILE 98 HA 0.03 0.11 0.52 -0.75 4.18 4.09 3h3oB1 ILE 98 HB 0.01 0.01 0.09 -0.04 1.89 1.95 3h3oB1 ILE 98 HG12 0.02 0.06 0.00 -0.04 1.49 1.53 3h3oB1 ILE 98 HG13 0.03 0.01 -0.38 -0.04 1.21 0.83 3h3oB1 ILE 98 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 3h3oB1 ILE 98 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 3h3oB1 ALA 99 H 0.01 0.18 -0.27 -0.55 8.40 7.77 3h3oB1 ALA 99 HA 0.03 0.05 0.29 -0.75 4.34 3.96 3h3oB1 ALA 99 HB3 0.09 0.04 0.04 -0.04 1.41 1.54 3h3oB1 ASN 100 H 0.04 0.11 0.12 -0.55 8.53 8.25 3h3oB1 ASN 100 HA -0.00 -0.08 0.57 -0.75 4.76 4.48 3h3oB1 ASN 100 HB2 0.02 -0.01 0.02 -0.04 2.88 2.87 3h3oB1 ASN 100 HB3 0.03 0.09 0.06 -0.04 2.79 2.93 3h3oB1 ASN 100 HD21 -0.22 0.02 -0.05 -0.04 7.03 6.75 3h3oB1 ASN 100 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.64 3h3oB1 ALA 101 H 0.01 0.59 0.46 -0.55 8.40 8.91 3h3oB1 ALA 101 HA -0.02 0.24 0.82 -0.75 4.34 4.63 3h3oB1 ALA 101 HB3 -0.02 -0.03 -0.00 -0.04 1.41 1.31 3h3oB1 ILE 102 H -0.03 0.37 0.28 -0.55 8.25 8.33 3h3oB1 ILE 102 HA -0.19 0.11 0.86 -0.75 4.18 4.20 3h3oB1 ILE 102 HB -0.11 -0.05 0.20 -0.04 1.89 1.89 3h3oB1 ILE 102 HG12 -0.33 -0.00 -0.07 -0.04 1.49 1.04 3h3oB1 ILE 102 HG13 -0.07 0.04 0.05 -0.04 1.21 1.19 3h3oB1 ILE 102 HG23 -0.37 0.04 -0.01 -0.04 0.93 0.55 3h3oB1 ILE 102 HD13 -0.26 0.01 -0.01 -0.04 0.88 0.58 3h3oB1 VAL 103 H -0.22 0.48 0.36 -0.55 8.24 8.31 3h3oB1 VAL 103 HA 0.00 0.02 0.53 -0.75 4.13 3.93 3h3oB1 VAL 103 HB -0.36 -0.05 0.07 -0.04 2.12 1.73 3h3oB1 VAL 103 HG13 -0.31 -0.04 0.09 -0.04 0.97 0.68 3h3oB1 VAL 103 HG23 -0.78 0.06 -0.14 -0.04 0.95 0.04 3h3oB1 TRP 104 H 0.33 0.07 0.21 -0.55 7.97 8.03 3h3oB1 TRP 104 HA 0.05 0.30 0.37 -0.75 4.62 4.58 3h3oB1 TRP 104 HB2 0.32 0.04 0.07 -0.04 3.23 3.63 3h3oB1 TRP 104 HB3 0.10 0.11 0.25 -0.04 3.23 3.65 3h3oB1 TRP 104 HD1 0.15 0.02 0.15 -0.04 7.22 7.51 3h3oB1 TRP 104 HE1 0.21 -0.09 0.08 -0.04 10.20 10.35 3h3oB1 TRP 104 HE3 0.43 0.10 -0.25 -0.04 7.59 7.83 3h3oB1 TRP 104 HZ2 0.25 -0.15 0.01 -0.04 7.44 7.50 3h3oB1 TRP 104 HZ3 0.44 0.02 -0.04 -0.04 7.13 7.51 3h3oB1 TRP 104 HH2 0.30 0.15 -0.03 -0.04 7.19 7.56 3h3oB1 GLN 105 H -0.86 -0.11 -0.34 -0.55 8.47 6.61 3h3oB1 GLN 105 HA -0.46 0.09 0.42 -0.75 4.36 3.66 3h3oB1 GLN 105 HB2 -0.52 -0.06 -0.01 -0.04 2.15 1.52 3h3oB1 GLN 105 HB3 -0.38 0.05 -0.07 -0.04 2.02 1.58 3h3oB1 GLN 105 HG2 -1.22 0.06 -0.02 -0.04 2.40 1.18 3h3oB1 GLN 105 HG3 -2.64 -0.12 -0.00 -0.04 2.39 -0.41 3h3oB1 GLN 105 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 3h3oB1 GLN 105 HE22 -0.17 0.06 -0.01 -0.04 7.69 7.52 3h3oB1 SER 106 H -0.25 0.11 -0.20 -0.55 8.46 7.58 3h3oB1 SER 106 HA -0.14 0.07 0.40 -0.75 4.49 4.06 3h3oB1 SER 106 HB2 -0.24 0.17 0.39 -0.04 3.95 4.22 3h3oB1 SER 106 HB3 -0.27 0.20 0.12 -0.04 3.93 3.95 3h3oB1 ARG 107 H -0.17 0.55 0.42 -0.55 8.46 8.70 3h3oB1 ARG 107 HA -0.14 0.13 0.77 -0.75 4.34 4.35 3h3oB1 ARG 107 HB2 -0.06 0.12 0.16 -0.04 1.90 2.08 3h3oB1 ARG 107 HB3 -0.00 0.00 0.12 -0.04 1.80 1.88 3h3oB1 ARG 107 HG2 -0.00 0.03 0.10 -0.04 1.67 1.76 3h3oB1 ARG 107 HG3 -0.04 -0.17 0.17 -0.04 1.67 1.58 3h3oB1 ARG 107 HD2 -0.08 0.01 0.08 -0.04 3.22 3.19 3h3oB1 ARG 107 HD3 -0.05 0.14 0.08 -0.04 3.22 3.34 3h3oB1 GLN 108 H -0.61 0.06 -0.03 -0.55 8.47 7.34 3h3oB1 GLN 108 HA -0.70 0.17 0.36 -0.75 4.36 3.42 3h3oB1 GLN 108 HB2 -2.86 0.06 0.09 -0.04 2.15 -0.60 3h3oB1 GLN 108 HB3 -2.26 -0.08 0.09 -0.04 2.02 -0.27 3h3oB1 GLN 108 HG2 -1.03 -0.02 -0.06 -0.04 2.40 1.24 3h3oB1 GLN 108 HG3 -2.19 0.05 -0.22 -0.04 2.39 -0.01 3h3oB1 GLN 108 HE21 -1.15 -0.01 -0.08 -0.04 6.97 5.69 3h3oB1 GLN 108 HE22 -3.83 0.05 -0.09 -0.04 7.69 3.78 3h3oB1 SER 109 H -0.34 0.16 -0.44 -0.55 8.46 7.29 3h3oB1 SER 109 HA -0.01 0.23 0.83 -0.75 4.49 4.78 3h3oB1 SER 109 HB2 0.02 -0.02 0.01 -0.04 3.95 3.93 3h3oB1 SER 109 HB3 -0.13 0.05 -0.12 -0.04 3.93 3.69 3h3oB1 SER 110 H -0.09 0.49 -0.30 -0.55 8.46 8.01 3h3oB1 SER 110 HA 0.02 -0.09 0.36 -0.75 4.49 4.02 3h3oB1 SER 110 HB2 0.03 0.09 0.09 -0.04 3.95 4.12 3h3oB1 SER 110 HB3 0.03 -0.04 0.01 -0.04 3.93 3.89 3h3oB1 PRO 111 HA 0.06 0.08 0.45 -0.51 4.44 4.52 3h3oB1 PRO 111 HB2 0.10 0.04 -0.01 -0.04 2.28 2.37 3h3oB1 PRO 111 HB3 0.08 0.06 0.04 -0.04 2.02 2.15 3h3oB1 PRO 111 HG2 0.15 0.10 0.02 -0.04 2.03 2.26 3h3oB1 PRO 111 HG3 0.10 0.05 -0.00 -0.04 2.03 2.14 3h3oB1 PRO 111 HD2 0.09 0.16 -0.16 -0.04 3.68 3.73 3h3oB1 PRO 111 HD3 0.06 0.13 0.00 -0.04 3.65 3.80 3h3oB1 ILE 112 H 0.09 0.23 -0.27 -0.55 8.25 7.74 3h3oB1 ILE 112 HA 0.05 0.08 0.38 -0.75 4.18 3.94 3h3oB1 ILE 112 HB 0.08 0.13 0.12 -0.04 1.89 2.18 3h3oB1 ILE 112 HG12 0.06 0.03 -0.02 -0.04 1.49 1.51 3h3oB1 ILE 112 HG13 0.14 -0.06 0.03 -0.04 1.21 1.28 3h3oB1 ILE 112 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.83 3h3oB1 ILE 112 HD13 0.14 0.02 -0.06 -0.04 0.88 0.94 3h3oB1 ALA 113 H 0.05 0.43 -0.21 -0.55 8.40 8.13 3h3oB1 ALA 113 HA 0.07 -0.00 0.29 -0.75 4.34 3.94 3h3oB1 ALA 113 HB3 0.07 0.03 -0.07 -0.04 1.41 1.41 3h3oB1 ASP 114 H 0.05 0.64 -0.11 -0.55 8.40 8.44 3h3oB1 ASP 114 HA 0.05 0.01 0.39 -0.75 4.63 4.33 3h3oB1 ASP 114 HB2 0.04 0.11 0.14 -0.04 2.71 2.96 3h3oB1 ASP 114 HB3 0.04 -0.02 -0.00 -0.04 2.70 2.67 3h3oB1 GLN 115 H 0.05 0.53 -0.24 -0.55 8.47 8.26 3h3oB1 GLN 115 HA 0.03 0.02 0.37 -0.75 4.36 4.03 3h3oB1 GLN 115 HB2 0.04 0.05 0.11 -0.04 2.15 2.30 3h3oB1 GLN 115 HB3 0.04 0.14 0.11 -0.04 2.02 2.28 3h3oB1 GLN 115 HG2 0.03 0.01 -0.02 -0.04 2.40 2.38 3h3oB1 GLN 115 HG3 0.04 -0.04 -0.12 -0.04 2.39 2.24 3h3oB1 GLN 115 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 3h3oB1 GLN 115 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 3h3oB1 LEU 116 H 0.06 0.42 -0.30 -0.55 8.37 8.01 3h3oB1 LEU 116 HA 0.13 0.08 0.53 -0.75 4.35 4.34 3h3oB1 LEU 116 HB2 0.08 0.15 0.11 -0.04 1.64 1.93 3h3oB1 LEU 116 HB3 0.10 -0.12 -0.03 -0.04 1.64 1.56 3h3oB1 LEU 116 HG 0.06 0.16 0.01 -0.04 1.64 1.83 3h3oB1 LEU 116 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.80 3h3oB1 LEU 116 HD23 0.05 0.00 -0.05 -0.04 0.89 0.85 3h3oB1 LYS 117 H 0.06 0.54 -0.12 -0.55 8.42 8.34 3h3oB1 LYS 117 HA 0.04 -0.13 0.47 -0.75 4.32 3.95 3h3oB1 LYS 117 HB2 0.06 0.06 0.12 -0.04 1.87 2.07 3h3oB1 LYS 117 HB3 0.04 0.14 0.10 -0.04 1.79 2.04 3h3oB1 LYS 117 HG2 0.03 0.00 0.14 -0.04 1.46 1.60 3h3oB1 LYS 117 HG3 0.04 -0.11 0.14 -0.04 1.46 1.49 3h3oB1 LYS 117 HD2 0.05 0.01 0.03 -0.04 1.69 1.74 3h3oB1 LYS 117 HD3 0.05 0.00 0.06 -0.04 1.68 1.75 3h3oB1 LYS 117 HE2 0.07 0.01 0.07 -0.04 2.99 3.09 3h3oB1 LYS 117 HE3 0.07 0.01 -0.06 -0.04 2.99 2.97 3h3oB1 VAL 118 H 0.03 0.21 -0.81 -0.55 8.24 7.12 3h3oB1 VAL 118 HA -0.00 0.14 0.83 -0.75 4.13 4.34 3h3oB1 VAL 118 HB 0.02 0.17 0.14 -0.04 2.12 2.40 3h3oB1 VAL 118 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 3h3oB1 VAL 118 HG23 0.02 0.04 -0.04 -0.04 0.95 0.93 3h3oB1 ASP 119 H -0.00 0.28 -0.03 -0.55 8.40 8.10 3h3oB1 ASP 119 HA -0.10 0.15 0.60 -0.75 4.63 4.53 3h3oB1 ASP 119 HB2 0.00 -0.00 0.16 -0.04 2.71 2.83 3h3oB1 ASP 119 HB3 -0.20 -0.03 0.20 -0.04 2.70 2.63 3h3oB1 GLY 120 H -0.08 0.17 -0.86 -0.55 8.43 7.10 3h3oB1 GLY 120 HA2 -0.06 0.01 0.25 -0.51 4.01 3.70 3h3oB1 GLY 120 HA3 -0.12 0.10 0.35 -0.51 4.01 3.82 3h3oB1 HIS 121 H -0.02 0.34 -0.12 -0.55 8.41 8.07 3h3oB1 HIS 121 HA 0.01 0.18 0.83 -0.75 4.63 4.90 3h3oB1 HIS 121 HB2 0.01 0.12 -0.00 -0.04 3.26 3.35 3h3oB1 HIS 121 HB3 0.01 -0.10 0.06 -0.04 3.20 3.13 3h3oB1 HIS 121 HD2 0.01 0.00 0.02 -0.04 6.97 6.96 3h3oB1 HIS 121 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.67 3h3oB1 THR 122 H 0.04 0.16 -0.08 -0.55 8.28 7.86 3h3oB1 THR 122 HA 0.06 0.01 0.35 -0.75 4.39 4.05 3h3oB1 THR 122 HB 0.01 0.02 0.05 -0.04 4.32 4.36 3h3oB1 THR 122 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.17 3h3oB1 GLU 123 H 0.04 0.15 -0.36 -0.55 8.60 7.87 3h3oB1 GLU 123 HA 0.04 0.12 0.45 -0.75 4.29 4.16 3h3oB1 GLU 123 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 3h3oB1 GLU 123 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 3h3oB1 GLU 123 HG2 0.04 -0.02 -0.19 -0.04 2.34 2.13 3h3oB1 GLU 123 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 3h3oB1 MET 124 H 0.07 0.16 -0.08 -0.55 8.47 8.07 3h3oB1 MET 124 HA 0.04 0.06 0.40 -0.75 4.52 4.27 3h3oB1 MET 124 HB2 0.07 0.04 0.12 -0.04 2.15 2.33 3h3oB1 MET 124 HB3 0.10 0.08 0.12 -0.04 2.03 2.29 3h3oB1 MET 124 HG2 0.02 -0.03 0.02 -0.04 2.63 2.59 3h3oB1 MET 124 HG3 0.03 0.02 -0.00 -0.04 2.56 2.57 3h3oB1 MET 124 HE3 -0.11 0.01 -0.06 -0.04 2.10 1.90 3h3oB1 ILE 125 H 0.06 0.56 -0.24 -0.55 8.25 8.08 3h3oB1 ILE 125 HA -0.00 0.02 0.41 -0.75 4.18 3.85 3h3oB1 ILE 125 HB 0.05 0.12 0.05 -0.04 1.89 2.06 3h3oB1 ILE 125 HG12 0.02 -0.04 -0.08 -0.04 1.49 1.36 3h3oB1 ILE 125 HG13 -0.01 0.02 -0.01 -0.04 1.21 1.17 3h3oB1 ILE 125 HG23 -0.01 0.01 -0.33 -0.04 0.93 0.55 3h3oB1 ILE 125 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 3h3oB1 HIS 126 H 0.11 0.45 -0.11 -0.55 8.41 8.32 3h3oB1 HIS 126 HA -0.06 0.03 0.45 -0.75 4.63 4.30 3h3oB1 HIS 126 HB2 -0.04 0.06 0.23 -0.04 3.26 3.48 3h3oB1 HIS 126 HB3 -0.02 0.06 0.19 -0.04 3.20 3.38 3h3oB1 HIS 126 HD2 -0.01 -0.00 -0.14 -0.04 6.97 6.77 3h3oB1 HIS 126 HE1 -0.04 0.12 -0.06 -0.04 7.75 7.73 3h3oB1 GLU 127 H 0.07 0.48 -0.15 -0.55 8.60 8.45 3h3oB1 GLU 127 HA 0.02 0.10 0.47 -0.75 4.29 4.13 3h3oB1 GLU 127 HB2 0.03 0.02 0.06 -0.04 2.09 2.17 3h3oB1 GLU 127 HB3 0.02 -0.03 0.06 -0.04 1.99 2.00 3h3oB1 GLU 127 HG2 0.09 -0.02 0.02 -0.04 2.34 2.39 3h3oB1 GLU 127 HG3 0.08 0.41 0.10 -0.04 2.34 2.89 3h3oB1 LYS 128 H -0.01 0.31 -0.31 -0.55 8.42 7.86 3h3oB1 LYS 128 HA 0.05 0.10 0.79 -0.75 4.32 4.51 3h3oB1 LYS 128 HB2 -0.03 0.09 0.11 -0.04 1.87 2.00 3h3oB1 LYS 128 HB3 -0.04 -0.14 0.01 -0.04 1.79 1.58 3h3oB1 LYS 128 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.35 3h3oB1 LYS 128 HG3 0.01 0.15 0.03 -0.04 1.46 1.60 3h3oB1 LYS 128 HD2 -0.01 0.07 -0.07 -0.04 1.69 1.64 3h3oB1 LYS 128 HD3 -0.01 -0.13 -0.04 -0.04 1.68 1.46 3h3oB1 LYS 128 HE2 0.00 0.06 -0.02 -0.04 2.99 2.99 3h3oB1 LYS 128 HE3 -0.01 -0.09 -0.05 -0.04 2.99 2.80 3h3oB1 THR 129 H -0.11 0.65 0.16 -0.55 8.28 8.44 3h3oB1 THR 129 HA -0.14 0.17 1.18 -0.75 4.39 4.85 3h3oB1 THR 129 HB -0.14 -0.05 0.16 -0.04 4.32 4.24 3h3oB1 THR 129 HG23 -0.04 0.06 -0.14 -0.04 1.22 1.06 3h3oB1 GLY 130 H -0.29 0.49 0.13 -0.55 8.43 8.21 3h3oB1 GLY 130 HA2 -0.52 0.11 0.45 -0.51 4.01 3.54 3h3oB1 GLY 130 HA3 -0.21 0.23 0.68 -0.51 4.01 4.21 3h3oB1 LEU 131 H -0.22 -0.06 -0.32 -0.55 8.37 7.22 3h3oB1 LEU 131 HA -0.11 0.20 0.85 -0.75 4.35 4.54 3h3oB1 LEU 131 HB2 -0.46 -0.04 -0.10 -0.04 1.64 1.00 3h3oB1 LEU 131 HB3 -0.92 -0.09 0.10 -0.04 1.64 0.69 3h3oB1 LEU 131 HG -0.27 0.22 -0.22 -0.04 1.64 1.33 3h3oB1 LEU 131 HD13 -0.80 0.02 -0.01 -0.04 0.93 0.09 3h3oB1 LEU 131 HD23 -0.16 0.02 -0.17 -0.04 0.89 0.54 3h3oB1 VAL 132 H -0.11 0.19 0.12 -0.55 8.24 7.88 3h3oB1 VAL 132 HA -0.02 0.18 0.83 -0.75 4.13 4.38 3h3oB1 VAL 132 HB -0.17 0.06 -0.00 -0.04 2.12 1.96 3h3oB1 VAL 132 HG13 -0.31 0.03 -0.18 -0.04 0.97 0.46 3h3oB1 VAL 132 HG23 -0.49 -0.02 -0.13 -0.04 0.95 0.27 3h3oB1 ILE 133 H 0.03 0.15 0.10 -0.55 8.25 7.99 3h3oB1 ILE 133 HA 0.12 0.02 0.42 -0.75 4.18 4.00 3h3oB1 ILE 133 HB 0.07 0.01 0.14 -0.04 1.89 2.07 3h3oB1 ILE 133 HG12 0.06 0.03 -0.07 -0.04 1.49 1.48 3h3oB1 ILE 133 HG13 0.05 -0.01 0.04 -0.04 1.21 1.25 3h3oB1 ILE 133 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.82 3h3oB1 ILE 133 HD13 0.09 -0.01 -0.31 -0.04 0.88 0.61 3h3oB1 ASP 134 H 0.32 0.25 0.28 -0.55 8.40 8.70 3h3oB1 ASP 134 HA 0.15 0.12 0.47 -0.75 4.63 4.61 3h3oB1 ASP 134 HB2 0.24 0.21 -0.30 -0.04 2.71 2.82 3h3oB1 ASP 134 HB3 0.29 -0.05 -0.06 -0.04 2.70 2.84 3h3oB1 ALA 135 H 0.08 0.23 0.09 -0.55 8.40 8.25 3h3oB1 ALA 135 HA 0.04 0.06 0.29 -0.75 4.34 3.98 3h3oB1 ALA 135 HB3 -0.04 0.01 -0.09 -0.04 1.41 1.25 3h3oB1 TYR 136 H 0.06 -0.06 -0.64 -0.55 8.29 7.10 3h3oB1 TYR 136 HA -0.10 0.28 0.40 -0.75 4.56 4.39 3h3oB1 TYR 136 HB2 -0.12 0.02 0.02 -0.04 3.06 2.94 3h3oB1 TYR 136 HB3 -0.81 -0.04 0.00 -0.04 2.98 2.10 3h3oB1 TYR 136 HD2 -0.04 0.17 0.02 -0.04 7.15 7.25 3h3oB1 TYR 136 HE2 0.44 -0.06 -0.07 -0.04 6.85 7.11 3h3oB1 PHE 137 H -0.15 0.23 -0.19 -0.55 8.34 7.68 3h3oB1 PHE 137 HA -0.06 0.10 0.64 -0.75 4.62 4.54 3h3oB1 PHE 137 HB2 0.05 0.01 0.01 -0.04 3.15 3.17 3h3oB1 PHE 137 HB3 0.02 0.01 -0.17 -0.04 3.06 2.88 3h3oB1 PHE 137 HD2 -0.02 0.09 0.04 -0.04 7.28 7.34 3h3oB1 PHE 137 HE2 0.06 0.06 -0.01 -0.04 7.38 7.46 3h3oB1 PHE 137 HZ 0.31 0.01 -0.03 -0.04 7.32 7.57 3h3oB1 SER 138 H 0.20 0.20 0.30 -0.55 8.46 8.61 3h3oB1 SER 138 HA 0.10 0.10 0.39 -0.75 4.49 4.32 3h3oB1 SER 138 HB2 0.20 -0.06 0.22 -0.04 3.95 4.27 3h3oB1 SER 138 HB3 0.18 -0.04 -0.02 -0.04 3.93 4.01 3h3oB1 ALA 139 H 0.08 0.64 -0.01 -0.55 8.40 8.57 3h3oB1 ALA 139 HA -0.13 -0.00 0.27 -0.75 4.34 3.73 3h3oB1 ALA 139 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 3h3oB1 THR 140 H 0.06 0.30 -0.24 -0.55 8.28 7.85 3h3oB1 THR 140 HA 0.02 0.13 0.57 -0.75 4.39 4.36 3h3oB1 THR 140 HB 0.05 -0.01 0.03 -0.04 4.32 4.35 3h3oB1 THR 140 HG23 0.06 -0.01 -0.16 -0.04 1.22 1.07 3h3oB1 LYS 141 H 0.01 0.47 -0.16 -0.55 8.42 8.19 3h3oB1 LYS 141 HA -0.01 0.03 0.54 -0.75 4.32 4.12 3h3oB1 LYS 141 HB2 0.02 0.08 0.12 -0.04 1.87 2.06 3h3oB1 LYS 141 HB3 -0.02 -0.10 0.06 -0.04 1.79 1.69 3h3oB1 LYS 141 HG2 -0.10 -0.07 -0.07 -0.04 1.46 1.17 3h3oB1 LYS 141 HG3 0.00 0.17 -0.08 -0.04 1.46 1.51 3h3oB1 LYS 141 HD2 0.07 -0.03 -0.03 -0.04 1.69 1.65 3h3oB1 LYS 141 HD3 -0.02 -0.04 -0.12 -0.04 1.68 1.46 3h3oB1 LYS 141 HE2 0.06 -0.03 -0.56 -0.04 2.99 2.41 3h3oB1 LYS 141 HE3 0.10 -0.21 -0.37 -0.04 2.99 2.48 3h3oB1 VAL 142 H -0.07 0.55 -0.11 -0.55 8.24 8.06 3h3oB1 VAL 142 HA -0.03 0.03 0.41 -0.75 4.13 3.79 3h3oB1 VAL 142 HB -0.27 0.16 -0.02 -0.04 2.12 1.95 3h3oB1 VAL 142 HG13 -0.25 -0.00 -0.13 -0.04 0.97 0.55 3h3oB1 VAL 142 HG23 -0.65 0.03 -0.12 -0.04 0.95 0.16 3h3oB1 ARG 143 H -0.02 0.28 -0.27 -0.55 8.46 7.89 3h3oB1 ARG 143 HA -0.05 0.15 0.46 -0.75 4.34 4.15 3h3oB1 ARG 143 HB2 -0.04 0.10 0.09 -0.04 1.90 2.01 3h3oB1 ARG 143 HB3 0.02 -0.02 0.13 -0.04 1.80 1.89 3h3oB1 ARG 143 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.58 3h3oB1 ARG 143 HG3 -0.01 -0.06 -0.20 -0.04 1.67 1.36 3h3oB1 ARG 143 HD2 -0.05 0.30 0.07 -0.04 3.22 3.50 3h3oB1 ARG 143 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 3h3oB1 TRP 144 H 0.19 0.35 -0.35 -0.55 7.97 7.61 3h3oB1 TRP 144 HA -0.06 0.06 0.36 -0.75 4.62 4.22 3h3oB1 TRP 144 HB2 -0.11 0.08 0.14 -0.04 3.23 3.30 3h3oB1 TRP 144 HB3 -0.12 0.10 0.08 -0.04 3.23 3.25 3h3oB1 TRP 144 HD1 -0.12 -0.02 0.05 -0.04 7.22 7.09 3h3oB1 TRP 144 HE1 -0.12 0.03 0.02 -0.04 10.20 10.08 3h3oB1 TRP 144 HE3 -0.10 0.07 -0.41 -0.04 7.59 7.12 3h3oB1 TRP 144 HZ2 0.16 0.01 -0.03 -0.04 7.44 7.53 3h3oB1 TRP 144 HZ3 -0.04 -0.00 -0.11 -0.04 7.13 6.94 3h3oB1 TRP 144 HH2 0.10 -0.01 -0.05 -0.04 7.19 7.19 3h3oB1 LEU 145 H 0.20 0.36 -0.39 -0.55 8.37 7.99 3h3oB1 LEU 145 HA 0.06 0.05 0.45 -0.75 4.35 4.16 3h3oB1 LEU 145 HB2 0.07 0.13 0.08 -0.04 1.64 1.88 3h3oB1 LEU 145 HB3 0.06 -0.05 -0.05 -0.04 1.64 1.57 3h3oB1 LEU 145 HG 0.34 0.10 0.02 -0.04 1.64 2.07 3h3oB1 LEU 145 HD13 0.09 -0.03 -0.10 -0.04 0.93 0.84 3h3oB1 LEU 145 HD23 0.30 -0.00 -0.06 -0.04 0.89 1.09 3h3oB1 LEU 146 H -0.05 0.42 -0.28 -0.55 8.37 7.92 3h3oB1 LEU 146 HA -0.09 -0.03 0.47 -0.75 4.35 3.95 3h3oB1 LEU 146 HB2 -0.08 0.16 0.11 -0.04 1.64 1.79 3h3oB1 LEU 146 HB3 -0.08 -0.07 0.11 -0.04 1.64 1.56 3h3oB1 LEU 146 HG -0.07 0.17 0.03 -0.04 1.64 1.73 3h3oB1 LEU 146 HD13 -0.10 0.00 -0.00 -0.04 0.93 0.79 3h3oB1 LEU 146 HD23 -0.07 -0.04 -0.19 -0.04 0.89 0.54 3h3oB1 ASP 147 H -0.22 0.19 -0.67 -0.55 8.40 7.16 3h3oB1 ASP 147 HA -0.15 0.13 0.80 -0.75 4.63 4.65 3h3oB1 ASP 147 HB2 -0.28 0.07 0.12 -0.04 2.71 2.59 3h3oB1 ASP 147 HB3 -0.23 -0.06 0.00 -0.04 2.70 2.36 3h3oB1 ASN 148 H -0.46 0.23 -0.12 -0.55 8.53 7.63 3h3oB1 ASN 148 HA -0.29 0.20 0.95 -0.75 4.76 4.86 3h3oB1 ASN 148 HB2 -1.42 0.03 0.04 -0.04 2.88 1.49 3h3oB1 ASN 148 HB3 -0.52 -0.06 0.15 -0.04 2.79 2.32 3h3oB1 ASN 148 HD21 -1.32 -0.07 -0.02 -0.04 7.03 5.59 3h3oB1 ASN 148 HD22 -3.83 0.05 0.01 -0.04 7.74 3.92 3h3oB1 ILE 149 H -0.20 0.31 -0.05 -0.55 8.25 7.76 3h3oB1 ILE 149 HA -0.08 0.15 0.99 -0.75 4.18 4.49 3h3oB1 ILE 149 HB -0.06 0.08 0.19 -0.04 1.89 2.06 3h3oB1 ILE 149 HG12 -0.11 -0.04 -0.03 -0.04 1.49 1.27 3h3oB1 ILE 149 HG13 0.04 -0.07 -0.04 -0.04 1.21 1.10 3h3oB1 ILE 149 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.81 3h3oB1 ILE 149 HD13 0.06 0.05 -0.02 -0.04 0.88 0.93 3h3oB1 GLU 150 H -0.05 0.20 0.05 -0.55 8.60 8.25 3h3oB1 GLU 150 HA -0.05 -0.04 0.32 -0.75 4.29 3.76 3h3oB1 GLU 150 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 3h3oB1 GLU 150 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.93 3h3oB1 GLU 150 HG2 -0.03 0.00 0.03 -0.04 2.34 2.31 3h3oB1 GLU 150 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 3h3oB1 GLY 151 H -0.05 0.13 0.15 -0.55 8.43 8.12 3h3oB1 GLY 151 HA2 -0.04 -0.04 0.37 -0.51 4.01 3.79 3h3oB1 GLY 151 HA3 -0.03 0.09 0.39 -0.51 4.01 3.95 3h3oB1 ALA 152 H -0.06 0.57 -0.11 -0.55 8.40 8.25 3h3oB1 ALA 152 HA -0.04 0.07 0.46 -0.75 4.34 4.07 3h3oB1 ALA 152 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 3h3oB1 GLN 153 H -0.06 0.21 0.03 -0.55 8.47 8.10 3h3oB1 GLN 153 HA -0.07 0.10 0.42 -0.75 4.36 4.07 3h3oB1 GLN 153 HB2 -0.07 0.27 0.20 -0.04 2.15 2.52 3h3oB1 GLN 153 HB3 -0.05 -0.10 0.11 -0.04 2.02 1.93 3h3oB1 GLN 153 HG2 -0.05 0.03 0.01 -0.04 2.40 2.34 3h3oB1 GLN 153 HG3 -0.05 -0.06 -0.16 -0.04 2.39 2.07 3h3oB1 GLN 153 HE21 -0.06 0.23 0.07 -0.04 6.97 7.16 3h3oB1 GLN 153 HE22 -0.05 -0.12 0.02 -0.04 7.69 7.49 3h3oB1 GLU 154 H -0.04 0.06 -0.31 -0.55 8.60 7.75 3h3oB1 GLU 154 HA -0.04 0.07 0.37 -0.75 4.29 3.94 3h3oB1 GLU 154 HB2 -0.03 0.14 0.08 -0.04 2.09 2.24 3h3oB1 GLU 154 HB3 -0.03 0.03 0.01 -0.04 1.99 1.96 3h3oB1 GLU 154 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 3h3oB1 GLU 154 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 3h3oB1 LYS 155 H -0.04 0.41 -0.22 -0.55 8.42 8.02 3h3oB1 LYS 155 HA -0.03 0.05 0.44 -0.75 4.32 4.03 3h3oB1 LYS 155 HB2 -0.04 0.16 0.16 -0.04 1.87 2.11 3h3oB1 LYS 155 HB3 -0.04 -0.11 -0.04 -0.04 1.79 1.56 3h3oB1 LYS 155 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 3h3oB1 LYS 155 HG3 -0.02 0.07 0.08 -0.04 1.46 1.54 3h3oB1 LYS 155 HD2 -0.02 0.11 -0.04 -0.04 1.69 1.71 3h3oB1 LYS 155 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.51 3h3oB1 LYS 155 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3h3oB1 LYS 155 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3h3oB1 ALA 156 H -0.06 0.50 -0.26 -0.55 8.40 8.04 3h3oB1 ALA 156 HA -0.09 -0.09 0.50 -0.75 4.34 3.91 3h3oB1 ALA 156 HB3 -0.08 0.05 0.13 -0.04 1.41 1.46 3h3oB1 ASP 157 H -0.05 0.54 -0.04 -0.55 8.40 8.30 3h3oB1 ASP 157 HA -0.05 0.02 0.49 -0.75 4.63 4.34 3h3oB1 ASP 157 HB2 -0.04 0.10 0.13 -0.04 2.71 2.86 3h3oB1 ASP 157 HB3 -0.03 -0.04 0.06 -0.04 2.70 2.65 3h3oB1 ASN 158 H -0.04 0.27 -0.40 -0.55 8.53 7.82 3h3oB1 ASN 158 HA -0.02 0.11 0.62 -0.75 4.76 4.71 3h3oB1 ASN 158 HB2 -0.03 0.00 0.07 -0.04 2.88 2.88 3h3oB1 ASN 158 HB3 -0.02 -0.03 0.13 -0.04 2.79 2.83 3h3oB1 ASN 158 HD21 -0.02 -0.09 -0.07 -0.04 7.03 6.81 3h3oB1 ASN 158 HD22 -0.02 -0.08 -0.07 -0.04 7.74 7.53 3h3oB1 GLY 159 H -0.05 0.29 -0.71 -0.55 8.43 7.41 3h3oB1 GLY 159 HA2 -0.07 0.05 0.27 -0.51 4.01 3.76 3h3oB1 GLY 159 HA3 -0.04 0.03 0.35 -0.51 4.01 3.84 3h3oB1 GLU 160 H -0.06 0.60 0.05 -0.55 8.60 8.65 3h3oB1 GLU 160 HA -0.04 0.17 0.77 -0.75 4.29 4.44 3h3oB1 GLU 160 HB2 -0.04 0.03 0.07 -0.04 2.09 2.10 3h3oB1 GLU 160 HB3 -0.02 -0.16 0.06 -0.04 1.99 1.83 3h3oB1 GLU 160 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.25 3h3oB1 GLU 160 HG3 -0.03 0.09 -0.19 -0.04 2.34 2.17 3h3oB1 LEU 161 H -0.11 0.10 -0.05 -0.55 8.37 7.77 3h3oB1 LEU 161 HA -0.22 0.24 0.96 -0.75 4.35 4.57 3h3oB1 LEU 161 HB2 -0.15 -0.02 -0.07 -0.04 1.64 1.36 3h3oB1 LEU 161 HB3 -0.19 -0.01 -0.10 -0.04 1.64 1.30 3h3oB1 LEU 161 HG -0.08 -0.08 -0.33 -0.04 1.64 1.11 3h3oB1 LEU 161 HD13 -0.07 0.00 -0.09 -0.04 0.93 0.73 3h3oB1 LEU 161 HD23 -0.06 0.00 -0.35 -0.04 0.89 0.45 3h3oB1 LEU 162 H -0.68 0.60 0.30 -0.55 8.37 8.04 3h3oB1 LEU 162 HA -0.52 0.28 0.97 -0.75 4.35 4.32 3h3oB1 LEU 162 HB2 -2.23 -0.10 -0.02 -0.04 1.64 -0.74 3h3oB1 LEU 162 HB3 -1.56 0.07 -0.07 -0.04 1.64 0.04 3h3oB1 LEU 162 HG -0.55 -0.08 -0.28 -0.04 1.64 0.69 3h3oB1 LEU 162 HD13 -0.68 -0.00 -0.12 -0.04 0.93 0.09 3h3oB1 LEU 162 HD23 -0.41 0.07 -0.08 -0.04 0.89 0.43 3h3oB1 PHE 163 H -0.23 0.64 0.23 -0.55 8.34 8.43 3h3oB1 PHE 163 HA -0.32 0.18 0.96 -0.75 4.62 4.68 3h3oB1 PHE 163 HB2 -0.19 -0.03 -0.03 -0.04 3.15 2.86 3h3oB1 PHE 163 HB3 -0.24 0.07 -0.06 -0.04 3.06 2.80 3h3oB1 PHE 163 HD2 -0.16 0.07 -0.12 -0.04 7.28 7.03 3h3oB1 PHE 163 HE2 -0.00 -0.03 -0.15 -0.04 7.38 7.16 3h3oB1 PHE 163 HZ 0.08 -0.08 -0.14 -0.04 7.32 7.14 3h3oB1 GLY 164 H -0.44 0.37 0.25 -0.55 8.43 8.06 3h3oB1 GLY 164 HA2 -0.88 -0.01 0.39 -0.51 4.01 3.01 3h3oB1 GLY 164 HA3 -0.02 0.10 0.29 -0.51 4.01 3.87 3h3oB1 THR 165 H -0.19 0.08 0.11 -0.55 8.28 7.73 3h3oB1 THR 165 HA 0.06 0.43 0.60 -0.75 4.39 4.73 3h3oB1 THR 165 HB 0.06 -0.08 0.10 -0.04 4.32 4.36 3h3oB1 THR 165 HG23 0.11 0.05 -0.08 -0.04 1.22 1.27 3h3oB1 ILE 166 H 0.12 0.30 0.11 -0.55 8.25 8.22 3h3oB1 ILE 166 HA 0.22 0.10 0.27 -0.75 4.18 4.02 3h3oB1 ILE 166 HB 0.13 0.04 0.11 -0.04 1.89 2.13 3h3oB1 ILE 166 HG12 0.15 0.10 0.02 -0.04 1.49 1.72 3h3oB1 ILE 166 HG13 0.18 0.01 -0.00 -0.04 1.21 1.35 3h3oB1 ILE 166 HG23 0.17 0.01 -0.09 -0.04 0.93 0.98 3h3oB1 ILE 166 HD13 0.10 0.00 -0.10 -0.04 0.88 0.85 3h3oB1 ASP 167 H 0.07 0.03 -0.33 -0.55 8.40 7.63 3h3oB1 ASP 167 HA 0.05 0.11 0.36 -0.75 4.63 4.40 3h3oB1 ASP 167 HB2 -0.05 0.09 -0.06 -0.04 2.71 2.66 3h3oB1 ASP 167 HB3 0.00 -0.02 -0.04 -0.04 2.70 2.60 3h3oB1 SER 168 H 0.07 0.07 -0.21 -0.55 8.46 7.84 3h3oB1 SER 168 HA 0.07 0.21 0.47 -0.75 4.49 4.49 3h3oB1 SER 168 HB2 0.14 -0.05 0.08 -0.04 3.95 4.08 3h3oB1 SER 168 HB3 0.26 0.11 -0.06 -0.04 3.93 4.20 3h3oB1 TRP 169 H 0.31 0.37 -0.31 -0.55 7.97 7.80 3h3oB1 TRP 169 HA -0.54 0.11 0.28 -0.75 4.62 3.72 3h3oB1 TRP 169 HB2 -0.13 0.03 -0.12 -0.04 3.23 2.97 3h3oB1 TRP 169 HB3 -0.06 0.03 0.04 -0.04 3.23 3.20 3h3oB1 TRP 169 HD1 -0.02 -0.04 -0.11 -0.04 7.22 7.01 3h3oB1 TRP 169 HE1 0.01 0.20 -0.01 -0.04 10.20 10.35 3h3oB1 TRP 169 HE3 -2.54 0.03 -0.14 -0.04 7.59 4.90 3h3oB1 TRP 169 HZ2 -0.15 -0.06 -0.18 -0.04 7.44 7.00 3h3oB1 TRP 169 HZ3 -1.96 0.07 -0.20 -0.04 7.13 5.00 3h3oB1 TRP 169 HH2 -0.31 0.23 -0.02 -0.04 7.19 7.05 3h3oB1 LEU 170 H 0.11 0.54 -0.16 -0.55 8.37 8.31 3h3oB1 LEU 170 HA -0.30 0.04 0.37 -0.75 4.35 3.71 3h3oB1 LEU 170 HB2 0.06 0.05 0.09 -0.04 1.64 1.80 3h3oB1 LEU 170 HB3 0.13 -0.02 -0.03 -0.04 1.64 1.69 3h3oB1 LEU 170 HG 0.19 0.31 0.06 -0.04 1.64 2.15 3h3oB1 LEU 170 HD13 0.13 -0.03 -0.06 -0.04 0.93 0.93 3h3oB1 LEU 170 HD23 0.28 -0.02 -0.08 -0.04 0.89 1.04 3h3oB1 VAL 171 H -0.01 0.51 -0.16 -0.55 8.24 8.03 3h3oB1 VAL 171 HA -0.05 -0.00 0.36 -0.75 4.13 3.67 3h3oB1 VAL 171 HB 0.02 0.12 0.08 -0.04 2.12 2.29 3h3oB1 VAL 171 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.68 3h3oB1 VAL 171 HG23 -0.09 0.00 -0.05 -0.04 0.95 0.76 3h3oB1 TRP 172 H 0.10 0.53 -0.27 -0.55 7.97 7.79 3h3oB1 TRP 172 HA -0.12 0.14 0.36 -0.75 4.62 4.26 3h3oB1 TRP 172 HB2 0.04 0.16 0.13 -0.04 3.23 3.52 3h3oB1 TRP 172 HB3 -0.63 0.07 0.04 -0.04 3.23 2.66 3h3oB1 TRP 172 HD1 0.25 0.20 -0.09 -0.04 7.22 7.53 3h3oB1 TRP 172 HE1 0.15 0.12 -0.13 -0.04 10.20 10.29 3h3oB1 TRP 172 HE3 -0.96 -0.01 -0.21 -0.04 7.59 6.37 3h3oB1 TRP 172 HZ2 0.19 0.19 0.01 -0.04 7.44 7.79 3h3oB1 TRP 172 HZ3 -0.31 0.07 -0.03 -0.04 7.13 6.81 3h3oB1 TRP 172 HH2 0.11 0.08 -0.15 -0.04 7.19 7.19 3h3oB1 LYS 173 H -0.60 0.38 -0.29 -0.55 8.42 7.36 3h3oB1 LYS 173 HA -0.86 0.07 0.53 -0.75 4.32 3.31 3h3oB1 LYS 173 HB2 -1.63 0.06 0.15 -0.04 1.87 0.41 3h3oB1 LYS 173 HB3 -2.61 -0.04 0.03 -0.04 1.79 -0.87 3h3oB1 LYS 173 HG2 -1.83 0.28 0.04 -0.04 1.46 -0.09 3h3oB1 LYS 173 HG3 -2.03 -0.13 -0.03 -0.04 1.46 -0.76 3h3oB1 LYS 173 HD2 -0.94 0.04 -0.04 -0.04 1.69 0.70 3h3oB1 LYS 173 HD3 -1.74 -0.00 -0.04 -0.04 1.68 -0.15 3h3oB1 LYS 173 HE2 -1.55 -0.10 -0.00 -0.04 2.99 1.30 3h3oB1 LYS 173 HE3 -1.66 0.01 0.02 -0.04 2.99 1.31 3h3oB1 LEU 174 H -0.32 0.61 -0.00 -0.55 8.37 8.11 3h3oB1 LEU 174 HA -0.01 0.08 0.46 -0.75 4.35 4.12 3h3oB1 LEU 174 HB2 -0.07 0.05 0.08 -0.04 1.64 1.66 3h3oB1 LEU 174 HB3 -0.02 -0.07 -0.03 -0.04 1.64 1.48 3h3oB1 LEU 174 HG 0.19 0.10 0.01 -0.04 1.64 1.89 3h3oB1 LEU 174 HD13 0.06 -0.04 -0.14 -0.04 0.93 0.77 3h3oB1 LEU 174 HD23 0.33 -0.00 -0.03 -0.04 0.89 1.15 3h3oB1 THR 175 H -0.27 0.57 -0.27 -0.55 8.28 7.76 3h3oB1 THR 175 HA -0.22 0.11 0.85 -0.75 4.39 4.38 3h3oB1 THR 175 HB -0.21 -0.02 0.16 -0.04 4.32 4.21 3h3oB1 THR 175 HG23 -0.13 0.05 -0.16 -0.04 1.22 0.94 3h3oB1 ASP 176 H -0.43 0.28 -0.58 -0.55 8.40 7.12 3h3oB1 ASP 176 HA -0.61 0.09 0.40 -0.75 4.63 3.75 3h3oB1 ASP 176 HB2 -0.29 -0.01 -0.04 -0.04 2.71 2.32 3h3oB1 ASP 176 HB3 -0.21 0.02 -0.01 -0.04 2.70 2.46 3h3oB1 GLY 177 H -1.28 0.58 0.01 -0.55 8.43 7.20 3h3oB1 GLY 177 HA2 -2.34 -0.02 0.24 -0.51 4.01 1.38 3h3oB1 GLY 177 HA3 -0.84 0.14 0.51 -0.51 4.01 3.31 3h3oB1 GLN 178 H -0.37 0.36 -0.48 -0.55 8.47 7.43 3h3oB1 GLN 178 HA -0.09 0.09 0.45 -0.75 4.36 4.05 3h3oB1 GLN 178 HB2 -0.17 0.20 0.12 -0.04 2.15 2.26 3h3oB1 GLN 178 HB3 -0.16 -0.14 0.11 -0.04 2.02 1.79 3h3oB1 GLN 178 HG2 -0.06 -0.02 -0.10 -0.04 2.40 2.18 3h3oB1 GLN 178 HG3 -0.07 -0.01 0.03 -0.04 2.39 2.31 3h3oB1 GLN 178 HE21 -0.10 -0.03 -0.01 -0.04 6.97 6.79 3h3oB1 GLN 178 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.59 3h3oB1 VAL 179 H -0.11 0.05 -0.07 -0.55 8.24 7.57 3h3oB1 VAL 179 HA 0.09 0.22 0.81 -0.75 4.13 4.50 3h3oB1 VAL 179 HB 0.00 -0.05 -0.09 -0.04 2.12 1.94 3h3oB1 VAL 179 HG13 0.08 -0.03 -0.24 -0.04 0.97 0.73 3h3oB1 VAL 179 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.80 3h3oB1 HIS 180 H 0.22 0.22 -0.03 -0.55 8.41 8.28 3h3oB1 HIS 180 HA 0.34 0.13 0.70 -0.75 4.63 5.05 3h3oB1 HIS 180 HB2 0.37 0.11 -0.16 -0.04 3.26 3.54 3h3oB1 HIS 180 HB3 0.15 0.01 0.14 -0.04 3.20 3.46 3h3oB1 HIS 180 HD2 0.29 -0.01 -0.07 -0.04 6.97 7.13 3h3oB1 HIS 180 HE1 -0.22 0.27 -0.13 -0.04 7.75 7.63 3h3oB1 VAL 181 H 0.05 0.21 -0.01 -0.55 8.24 7.94 3h3oB1 VAL 181 HA -0.09 0.28 1.00 -0.75 4.13 4.56 3h3oB1 VAL 181 HB 0.03 0.00 -0.19 -0.04 2.12 1.92 3h3oB1 VAL 181 HG13 -0.11 -0.03 -0.26 -0.04 0.97 0.54 3h3oB1 VAL 181 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 3h3oB1 THR 182 H -0.11 0.77 0.34 -0.55 8.28 8.73 3h3oB1 THR 182 HA -0.15 0.02 0.54 -0.75 4.39 4.04 3h3oB1 THR 182 HB -0.06 0.08 -0.24 -0.04 4.32 4.05 3h3oB1 THR 182 HG23 -0.07 0.06 -0.30 -0.04 1.22 0.87 3h3oB1 ASP 183 H -0.16 -0.04 0.06 -0.55 8.40 7.71 3h3oB1 ASP 183 HA -0.26 0.51 0.86 -0.75 4.63 4.99 3h3oB1 ASP 183 HB2 -0.08 -0.02 -0.04 -0.04 2.71 2.53 3h3oB1 ASP 183 HB3 -0.16 0.16 -0.13 -0.04 2.70 2.53 3h3oB1 TYR 184 H -0.27 0.32 0.13 -0.55 8.29 7.92 3h3oB1 TYR 184 HA -0.34 0.12 0.26 -0.75 4.56 3.84 3h3oB1 TYR 184 HB2 -0.07 -0.14 0.07 -0.04 3.06 2.88 3h3oB1 TYR 184 HB3 -0.13 0.05 -0.15 -0.04 2.98 2.71 3h3oB1 TYR 184 HD2 -0.10 -0.13 -0.04 -0.04 7.15 6.85 3h3oB1 TYR 184 HE2 0.02 0.02 -0.15 -0.04 6.85 6.70 3h3oB1 SER 185 H 0.04 0.11 -0.11 -0.55 8.46 7.95 3h3oB1 SER 185 HA -0.00 0.24 0.35 -0.75 4.49 4.32 3h3oB1 SER 185 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 3h3oB1 SER 185 HB3 0.05 0.30 0.05 -0.04 3.93 4.29 3h3oB1 ASN 186 H -0.06 0.06 -0.24 -0.55 8.53 7.75 3h3oB1 ASN 186 HA -0.01 0.01 0.44 -0.75 4.76 4.44 3h3oB1 ASN 186 HB2 -0.07 0.01 0.07 -0.04 2.88 2.85 3h3oB1 ASN 186 HB3 -0.01 0.04 -0.06 -0.04 2.79 2.71 3h3oB1 ASN 186 HD21 -0.02 0.09 -0.32 -0.04 7.03 6.74 3h3oB1 ASN 186 HD22 -0.06 0.02 -0.12 -0.04 7.74 7.54 3h3oB1 ALA 187 H -0.19 0.60 -0.14 -0.55 8.40 8.12 3h3oB1 ALA 187 HA -0.02 -0.00 0.36 -0.75 4.34 3.93 3h3oB1 ALA 187 HB3 -0.85 0.03 -0.06 -0.04 1.41 0.49 3h3oB1 SER 188 H -0.14 0.57 -0.24 -0.55 8.46 8.10 3h3oB1 SER 188 HA 0.07 0.05 0.46 -0.75 4.49 4.31 3h3oB1 SER 188 HB2 0.01 0.07 0.19 -0.04 3.95 4.18 3h3oB1 SER 188 HB3 -0.00 0.04 0.10 -0.04 3.93 4.02 3h3oB1 ARG 189 H 0.01 0.33 -0.56 -0.55 8.46 7.69 3h3oB1 ARG 189 HA 0.03 0.20 0.72 -0.75 4.34 4.55 3h3oB1 ARG 189 HB2 0.04 0.15 0.21 -0.04 1.90 2.26 3h3oB1 ARG 189 HB3 0.07 -0.14 0.21 -0.04 1.80 1.89 3h3oB1 ARG 189 HG2 0.03 0.09 -0.10 -0.04 1.67 1.64 3h3oB1 ARG 189 HG3 0.00 -0.15 0.02 -0.04 1.67 1.50 3h3oB1 ARG 189 HD2 0.04 -0.11 -0.00 -0.04 3.22 3.10 3h3oB1 ARG 189 HD3 0.19 0.07 0.04 -0.04 3.22 3.48 3h3oB1 THR 190 H 0.12 0.39 -0.24 -0.55 8.28 8.00 3h3oB1 THR 190 HA 0.22 0.03 0.83 -0.75 4.39 4.72 3h3oB1 THR 190 HB 0.30 -0.00 -0.00 -0.04 4.32 4.58 3h3oB1 THR 190 HG23 0.44 0.04 -0.02 -0.04 1.22 1.63 3h3oB1 MET 191 H 0.07 0.21 0.01 -0.55 8.47 8.21 3h3oB1 MET 191 HA -0.08 0.15 0.27 -0.75 4.52 4.11 3h3oB1 MET 191 HB2 -0.09 -0.04 -0.34 -0.04 2.15 1.64 3h3oB1 MET 191 HB3 0.05 0.08 0.33 -0.04 2.03 2.44 3h3oB1 MET 191 HG2 -0.04 0.01 0.10 -0.04 2.63 2.67 3h3oB1 MET 191 HG3 -0.20 0.01 -0.05 -0.04 2.56 2.27 3h3oB1 MET 191 HE3 0.04 0.00 -0.05 -0.04 2.10 2.05 3h3oB1 LEU 192 H 0.24 -0.03 -0.08 -0.55 8.37 7.96 3h3oB1 LEU 192 HA 0.12 0.22 0.72 -0.75 4.35 4.66 3h3oB1 LEU 192 HB2 0.47 -0.02 -0.10 -0.04 1.64 1.95 3h3oB1 LEU 192 HB3 0.19 0.03 0.02 -0.04 1.64 1.83 3h3oB1 LEU 192 HG 0.04 -0.04 -0.42 -0.04 1.64 1.18 3h3oB1 LEU 192 HD13 -0.25 0.01 -0.15 -0.04 0.93 0.50 3h3oB1 LEU 192 HD23 -0.05 0.05 -0.16 -0.04 0.89 0.69 3h3oB1 TYR 193 H 0.25 -0.05 0.08 -0.55 8.29 8.03 3h3oB1 TYR 193 HA 0.05 0.14 0.82 -0.75 4.56 4.81 3h3oB1 TYR 193 HB2 -0.19 0.01 -0.07 -0.04 3.06 2.77 3h3oB1 TYR 193 HB3 -0.11 0.02 -0.06 -0.04 2.98 2.79 3h3oB1 TYR 193 HD2 -0.82 -0.01 -0.34 -0.04 7.15 5.94 3h3oB1 TYR 193 HE2 -0.41 0.04 -0.23 -0.04 6.85 6.21 3h3oB1 ASN 194 H -0.57 0.92 0.25 -0.55 8.53 8.58 3h3oB1 ASN 194 HA -0.17 0.38 0.76 -0.75 4.76 4.98 3h3oB1 ASN 194 HB2 -0.13 -0.02 0.05 -0.04 2.88 2.74 3h3oB1 ASN 194 HB3 -0.27 -0.04 0.23 -0.04 2.79 2.68 3h3oB1 ASN 194 HD21 0.00 0.07 0.04 -0.04 7.03 7.10 3h3oB1 ASN 194 HD22 -0.04 -0.04 0.02 -0.04 7.74 7.64 3h3oB1 ILE 195 H -0.20 0.57 0.27 -0.55 8.25 8.34 3h3oB1 ILE 195 HA -0.04 -0.02 0.32 -0.75 4.18 3.69 3h3oB1 ILE 195 HB 0.10 -0.05 0.02 -0.04 1.89 1.92 3h3oB1 ILE 195 HG12 -0.33 0.14 -0.03 -0.04 1.49 1.23 3h3oB1 ILE 195 HG13 -0.75 0.01 -0.29 -0.04 1.21 0.13 3h3oB1 ILE 195 HG23 0.05 0.01 0.06 -0.04 0.93 1.00 3h3oB1 ILE 195 HD13 -0.13 0.03 -0.21 -0.04 0.88 0.52 3h3oB1 HIS 196 H -0.19 0.05 -0.38 -0.55 8.41 7.34 3h3oB1 HIS 196 HA -0.04 0.22 0.76 -0.75 4.63 4.82 3h3oB1 HIS 196 HB2 -0.08 -0.07 0.09 -0.04 3.26 3.16 3h3oB1 HIS 196 HB3 -0.08 0.03 0.00 -0.04 3.20 3.10 3h3oB1 HIS 196 HD2 -0.25 0.02 -0.07 -0.04 6.97 6.63 3h3oB1 HIS 196 HE1 -0.13 0.11 0.02 -0.04 7.75 7.71 3h3oB1 LYS 197 H -0.05 0.02 -0.01 -0.55 8.42 7.82 3h3oB1 LYS 197 HA -0.02 0.20 0.68 -0.75 4.32 4.42 3h3oB1 LYS 197 HB2 -0.09 -0.05 -0.01 -0.04 1.87 1.68 3h3oB1 LYS 197 HB3 -0.05 0.04 0.04 -0.04 1.79 1.78 3h3oB1 LYS 197 HG2 -0.02 0.07 -0.04 -0.04 1.46 1.43 3h3oB1 LYS 197 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.32 3h3oB1 LYS 197 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 3h3oB1 LYS 197 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 3h3oB1 LYS 197 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 3h3oB1 LYS 197 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 3h3oB1 LEU 198 H -0.18 0.16 -0.28 -0.55 8.37 7.53 3h3oB1 LEU 198 HA -0.25 -0.04 0.22 -0.75 4.35 3.52 3h3oB1 LEU 198 HB2 -0.02 0.23 0.06 -0.04 1.64 1.87 3h3oB1 LEU 198 HB3 0.10 -0.09 0.05 -0.04 1.64 1.66 3h3oB1 LEU 198 HG -0.04 0.11 -0.45 -0.04 1.64 1.21 3h3oB1 LEU 198 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.65 3h3oB1 LEU 198 HD23 -0.20 -0.03 -0.10 -0.04 0.89 0.52 3h3oB1 GLU 199 H -0.85 0.29 0.09 -0.55 8.60 7.59 3h3oB1 GLU 199 HA -0.21 0.09 0.48 -0.75 4.29 3.89 3h3oB1 GLU 199 HB2 -0.03 0.00 0.08 -0.04 2.09 2.10 3h3oB1 GLU 199 HB3 -0.09 0.26 -0.40 -0.04 1.99 1.72 3h3oB1 GLU 199 HG2 -0.16 -0.16 -0.20 -0.04 2.34 1.79 3h3oB1 GLU 199 HG3 -0.08 0.09 -0.50 -0.04 2.34 1.81 3h3oB1 TRP 200 H 0.06 0.19 0.12 -0.55 7.97 7.79 3h3oB1 TRP 200 HA 0.08 0.06 0.55 -0.75 4.62 4.55 3h3oB1 TRP 200 HB2 0.05 -0.00 0.08 -0.04 3.23 3.31 3h3oB1 TRP 200 HB3 0.06 0.05 -0.04 -0.04 3.23 3.26 3h3oB1 TRP 200 HD1 0.09 0.02 0.01 -0.04 7.22 7.29 3h3oB1 TRP 200 HE1 0.06 0.42 -0.04 -0.04 10.20 10.59 3h3oB1 TRP 200 HE3 0.18 0.14 -0.35 -0.04 7.59 7.52 3h3oB1 TRP 200 HZ2 -0.01 0.11 -0.13 -0.04 7.44 7.37 3h3oB1 TRP 200 HZ3 0.17 -0.15 -0.14 -0.04 7.13 6.98 3h3oB1 TRP 200 HH2 0.10 -0.09 -0.10 -0.04 7.19 7.06 3h3oB1 ASP 201 H 0.22 0.70 0.29 -0.55 8.40 9.06 3h3oB1 ASP 201 HA 0.04 0.15 0.75 -0.75 4.63 4.82 3h3oB1 ASP 201 HB2 0.01 0.07 -0.06 -0.04 2.71 2.68 3h3oB1 ASP 201 HB3 0.04 -0.10 0.08 -0.04 2.70 2.67 3h3oB1 GLN 202 H 0.04 0.27 0.15 -0.55 8.47 8.39 3h3oB1 GLN 202 HA 0.02 0.10 0.32 -0.75 4.36 4.04 3h3oB1 GLN 202 HB2 0.03 0.09 0.13 -0.04 2.15 2.35 3h3oB1 GLN 202 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 3h3oB1 GLN 202 HG2 0.00 0.05 -0.01 -0.04 2.40 2.40 3h3oB1 GLN 202 HG3 -0.00 -0.02 -0.10 -0.04 2.39 2.22 3h3oB1 GLN 202 HE21 -0.03 0.00 0.01 -0.04 6.97 6.92 3h3oB1 GLN 202 HE22 -0.02 -0.06 0.03 -0.04 7.69 7.59 3h3oB1 GLU 203 H 0.00 0.11 -0.15 -0.55 8.60 8.01 3h3oB1 GLU 203 HA -0.02 0.10 0.37 -0.75 4.29 3.98 3h3oB1 GLU 203 HB2 -0.01 0.02 0.09 -0.04 2.09 2.14 3h3oB1 GLU 203 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.93 3h3oB1 GLU 203 HG2 -0.05 0.01 -0.13 -0.04 2.34 2.13 3h3oB1 GLU 203 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 3h3oB1 ILE 204 H -0.01 0.11 -0.20 -0.55 8.25 7.59 3h3oB1 ILE 204 HA -0.07 0.05 0.34 -0.75 4.18 3.75 3h3oB1 ILE 204 HB 0.01 0.09 0.04 -0.04 1.89 1.99 3h3oB1 ILE 204 HG12 -0.03 0.00 -0.05 -0.04 1.49 1.37 3h3oB1 ILE 204 HG13 -0.01 -0.14 -0.00 -0.04 1.21 1.02 3h3oB1 ILE 204 HG23 -0.02 0.06 -0.01 -0.04 0.93 0.92 3h3oB1 ILE 204 HD13 0.00 0.04 -0.12 -0.04 0.88 0.76 3h3oB1 LEU 205 H -0.01 0.38 -0.31 -0.55 8.37 7.88 3h3oB1 LEU 205 HA -0.07 0.02 0.42 -0.75 4.35 3.97 3h3oB1 LEU 205 HB2 -0.03 0.07 0.14 -0.04 1.64 1.78 3h3oB1 LEU 205 HB3 -0.07 0.15 0.01 -0.04 1.64 1.69 3h3oB1 LEU 205 HG 0.01 0.09 -0.07 -0.04 1.64 1.62 3h3oB1 LEU 205 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.65 3h3oB1 LEU 205 HD23 -0.15 -0.00 -0.10 -0.04 0.89 0.59 3h3oB1 ASP 206 H -0.04 0.62 -0.06 -0.55 8.40 8.38 3h3oB1 ASP 206 HA -0.04 0.01 0.44 -0.75 4.63 4.28 3h3oB1 ASP 206 HB2 -0.03 0.10 0.21 -0.04 2.71 2.94 3h3oB1 ASP 206 HB3 -0.03 -0.03 0.02 -0.04 2.70 2.62 3h3oB1 LEU 207 H -0.07 0.51 -0.06 -0.55 8.37 8.20 3h3oB1 LEU 207 HA -0.05 0.08 0.39 -0.75 4.35 4.02 3h3oB1 LEU 207 HB2 -0.13 -0.02 0.10 -0.04 1.64 1.55 3h3oB1 LEU 207 HB3 -0.14 -0.03 0.08 -0.04 1.64 1.51 3h3oB1 LEU 207 HG -0.13 0.05 0.09 -0.04 1.64 1.61 3h3oB1 LEU 207 HD13 -0.10 0.01 -0.24 -0.04 0.93 0.55 3h3oB1 LEU 207 HD23 -0.53 -0.03 -0.05 -0.04 0.89 0.24 3h3oB1 LEU 208 H -0.06 0.27 -0.57 -0.55 8.37 7.46 3h3oB1 LEU 208 HA -0.04 0.14 0.77 -0.75 4.35 4.47 3h3oB1 LEU 208 HB2 -0.07 0.08 0.00 -0.04 1.64 1.62 3h3oB1 LEU 208 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.51 3h3oB1 LEU 208 HG -0.05 0.00 -0.17 -0.04 1.64 1.39 3h3oB1 LEU 208 HD13 -0.04 0.00 -0.14 -0.04 0.93 0.71 3h3oB1 LEU 208 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 3h3oB1 ASN 209 H -0.05 0.31 -0.34 -0.55 8.53 7.90 3h3oB1 ASN 209 HA -0.05 0.02 0.32 -0.75 4.76 4.29 3h3oB1 ASN 209 HB2 -0.04 0.02 -0.09 -0.04 2.88 2.73 3h3oB1 ASN 209 HB3 -0.05 0.11 -0.10 -0.04 2.79 2.71 3h3oB1 ASN 209 HD21 -0.05 -0.07 0.02 -0.04 7.03 6.89 3h3oB1 ASN 209 HD22 -0.05 0.02 0.03 -0.04 7.74 7.71 3h3oB1 ILE 210 H -0.08 0.52 -0.04 -0.55 8.25 8.10 3h3oB1 ILE 210 HA -0.11 0.22 0.85 -0.75 4.18 4.38 3h3oB1 ILE 210 HB -0.14 -0.08 0.02 -0.04 1.89 1.65 3h3oB1 ILE 210 HG12 -0.13 0.06 -0.23 -0.04 1.49 1.15 3h3oB1 ILE 210 HG13 -0.10 0.08 -0.55 -0.04 1.21 0.60 3h3oB1 ILE 210 HG23 -0.22 -0.01 -0.22 -0.04 0.93 0.45 3h3oB1 ILE 210 HD13 -0.18 -0.03 -0.12 -0.04 0.88 0.51 3h3oB1 PRO 211 HA -0.07 0.02 0.44 -0.51 4.44 4.32 3h3oB1 PRO 211 HB2 -0.09 -0.00 0.06 -0.04 2.28 2.21 3h3oB1 PRO 211 HB3 -0.07 0.07 0.06 -0.04 2.02 2.04 3h3oB1 PRO 211 HG2 -0.07 -0.01 -0.30 -0.04 2.03 1.61 3h3oB1 PRO 211 HG3 -0.07 0.05 -0.08 -0.04 2.03 1.90 3h3oB1 PRO 211 HD2 -0.11 0.05 0.13 -0.04 3.68 3.71 3h3oB1 PRO 211 HD3 -0.09 0.36 0.10 -0.04 3.65 3.98 3h3oB1 SER 212 H -0.07 0.17 0.18 -0.55 8.46 8.19 3h3oB1 SER 212 HA -0.18 0.07 0.36 -0.75 4.49 3.99 3h3oB1 SER 212 HB2 -0.06 0.03 0.09 -0.04 3.95 3.97 3h3oB1 SER 212 HB3 -0.06 0.00 0.11 -0.04 3.93 3.94 3h3oB1 SER 213 H -0.08 0.02 -0.49 -0.55 8.46 7.37 3h3oB1 SER 213 HA -0.04 0.11 0.43 -0.75 4.49 4.23 3h3oB1 SER 213 HB2 -0.05 0.08 0.08 -0.04 3.95 4.02 3h3oB1 SER 213 HB3 -0.04 -0.06 0.06 -0.04 3.93 3.84 3h3oB1 MET 214 H -0.13 0.38 -0.34 -0.55 8.47 7.83 3h3oB1 MET 214 HA -0.17 0.31 0.60 -0.75 4.52 4.50 3h3oB1 MET 214 HB2 -0.15 0.12 -0.00 -0.04 2.15 2.07 3h3oB1 MET 214 HB3 -0.10 -0.22 -0.04 -0.04 2.03 1.64 3h3oB1 MET 214 HG2 -0.16 0.11 -0.12 -0.04 2.63 2.42 3h3oB1 MET 214 HG3 -0.13 0.00 0.02 -0.04 2.56 2.41 3h3oB1 MET 214 HE3 -0.11 -0.03 -0.20 -0.04 2.10 1.71 3h3oB1 LEU 215 H -0.19 0.21 -0.35 -0.55 8.37 7.50 3h3oB1 LEU 215 HA -0.17 0.05 0.47 -0.75 4.35 3.95 3h3oB1 LEU 215 HB2 -0.46 0.13 0.06 -0.04 1.64 1.33 3h3oB1 LEU 215 HB3 -1.22 0.00 -0.04 -0.04 1.64 0.34 3h3oB1 LEU 215 HG -0.44 0.01 -0.03 -0.04 1.64 1.14 3h3oB1 LEU 215 HD13 -1.24 -0.02 -0.06 -0.04 0.93 -0.43 3h3oB1 LEU 215 HD23 -0.71 -0.02 -0.17 -0.04 0.89 -0.06 3h3oB1 PRO 216 HA -0.21 0.23 0.54 -0.51 4.44 4.49 3h3oB1 PRO 216 HB2 -0.34 -0.05 -0.31 -0.04 2.28 1.54 3h3oB1 PRO 216 HB3 -1.50 0.06 -0.14 -0.04 2.02 0.40 3h3oB1 PRO 216 HG2 0.26 -0.07 -0.17 -0.04 2.03 2.01 3h3oB1 PRO 216 HG3 -0.15 -0.12 -0.09 -0.04 2.03 1.63 3h3oB1 PRO 216 HD2 -0.10 -0.06 0.10 -0.04 3.68 3.58 3h3oB1 PRO 216 HD3 -0.14 0.39 0.16 -0.04 3.65 4.03 3h3oB1 GLU 217 H 0.00 0.48 0.34 -0.55 8.60 8.88 3h3oB1 GLU 217 HA 0.17 0.07 0.53 -0.75 4.29 4.31 3h3oB1 GLU 217 HB2 0.04 -0.08 0.07 -0.04 2.09 2.09 3h3oB1 GLU 217 HB3 0.06 0.02 0.03 -0.04 1.99 2.06 3h3oB1 GLU 217 HG2 0.10 0.02 0.05 -0.04 2.34 2.47 3h3oB1 GLU 217 HG3 0.09 0.11 0.16 -0.04 2.34 2.66 3h3oB1 VAL 218 H 0.02 0.18 0.14 -0.55 8.24 8.04 3h3oB1 VAL 218 HA -0.19 0.18 0.78 -0.75 4.13 4.15 3h3oB1 VAL 218 HB -0.19 0.03 0.03 -0.04 2.12 1.95 3h3oB1 VAL 218 HG13 -0.60 -0.02 -0.36 -0.04 0.97 -0.05 3h3oB1 VAL 218 HG23 -0.56 -0.00 -0.17 -0.04 0.95 0.18 3h3oB1 LYS 219 H -0.23 0.63 0.33 -0.55 8.42 8.59 3h3oB1 LYS 219 HA -0.20 0.20 0.83 -0.75 4.32 4.40 3h3oB1 LYS 219 HB2 0.14 0.04 -0.04 -0.04 1.87 1.97 3h3oB1 LYS 219 HB3 0.03 -0.09 0.08 -0.04 1.79 1.77 3h3oB1 LYS 219 HG2 0.00 0.06 -0.16 -0.04 1.46 1.32 3h3oB1 LYS 219 HG3 -0.00 -0.08 -0.54 -0.04 1.46 0.79 3h3oB1 LYS 219 HD2 0.08 0.01 -0.12 -0.04 1.69 1.62 3h3oB1 LYS 219 HD3 0.27 -0.02 -0.12 -0.04 1.68 1.77 3h3oB1 LYS 219 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.82 3h3oB1 LYS 219 HE3 0.03 0.00 -0.06 -0.04 2.99 2.92 3h3oB1 SER 220 H -0.08 0.16 0.07 -0.55 8.46 8.06 3h3oB1 SER 220 HA -0.22 0.02 0.59 -0.75 4.49 4.12 3h3oB1 SER 220 HB2 0.15 0.13 0.11 -0.04 3.95 4.30 3h3oB1 SER 220 HB3 0.12 0.05 0.02 -0.04 3.93 4.08 3h3oB1 ASN 221 H 0.11 0.40 0.37 -0.55 8.53 8.87 3h3oB1 ASN 221 HA 0.09 0.15 0.77 -0.75 4.76 5.01 3h3oB1 ASN 221 HB2 -0.01 0.10 0.19 -0.04 2.88 3.12 3h3oB1 ASN 221 HB3 -0.07 0.06 0.23 -0.04 2.79 2.97 3h3oB1 ASN 221 HD21 0.04 -0.37 0.16 -0.04 7.03 6.82 3h3oB1 ASN 221 HD22 -0.00 0.61 0.48 -0.04 7.74 8.78 3h3oB1 SER 222 H 0.02 0.05 -0.12 -0.55 8.46 7.86 3h3oB1 SER 222 HA -0.03 0.40 1.02 -0.75 4.49 5.13 3h3oB1 SER 222 HB2 -0.10 -0.09 -0.08 -0.04 3.95 3.64 3h3oB1 SER 222 HB3 -0.02 -0.14 0.25 -0.04 3.93 3.98 3h3oB1 GLU 223 H -0.32 0.42 -0.04 -0.55 8.60 8.12 3h3oB1 GLU 223 HA -0.16 0.14 0.55 -0.75 4.29 4.07 3h3oB1 GLU 223 HB2 -0.16 0.06 0.08 -0.04 2.09 2.02 3h3oB1 GLU 223 HB3 -0.12 -0.05 -0.23 -0.04 1.99 1.56 3h3oB1 GLU 223 HG2 -0.36 -0.05 -0.25 -0.04 2.34 1.64 3h3oB1 GLU 223 HG3 -0.56 0.13 -0.59 -0.04 2.34 1.28 3h3oB1 VAL 224 H -0.19 0.17 0.11 -0.55 8.24 7.79 3h3oB1 VAL 224 HA -0.25 0.15 0.63 -0.75 4.13 3.90 3h3oB1 VAL 224 HB -0.09 -0.02 0.13 -0.04 2.12 2.11 3h3oB1 VAL 224 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.77 3h3oB1 VAL 224 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 3h3oB1 TYR 225 H -0.21 0.63 0.39 -0.55 8.29 8.55 3h3oB1 TYR 225 HA -0.03 0.08 0.52 -0.75 4.56 4.38 3h3oB1 TYR 225 HB2 -0.04 -0.02 -0.03 -0.04 3.06 2.93 3h3oB1 TYR 225 HB3 -0.03 -0.07 -0.04 -0.04 2.98 2.79 3h3oB1 TYR 225 HD2 -0.04 0.02 -0.19 -0.04 7.15 6.89 3h3oB1 TYR 225 HE2 -0.06 -0.07 -0.33 -0.04 6.85 6.35 3h3oB1 GLY 226 H 0.03 0.31 0.10 -0.55 8.43 8.32 3h3oB1 GLY 226 HA2 -0.07 0.10 0.21 -0.51 4.01 3.74 3h3oB1 GLY 226 HA3 -0.10 0.07 0.41 -0.51 4.01 3.87 3h3oB1 HIS 227 H -0.48 0.32 0.12 -0.55 8.41 7.81 3h3oB1 HIS 227 HA -0.07 0.16 0.76 -0.75 4.63 4.73 3h3oB1 HIS 227 HB2 -0.06 0.06 -0.39 -0.04 3.26 2.83 3h3oB1 HIS 227 HB3 -0.04 0.02 -0.33 -0.04 3.20 2.80 3h3oB1 HIS 227 HD2 -0.03 0.01 -0.16 -0.04 6.97 6.75 3h3oB1 HIS 227 HE1 -0.03 -0.03 -0.07 -0.04 7.75 7.57 3h3oB1 THR 228 H -0.04 0.57 0.15 -0.55 8.28 8.41 3h3oB1 THR 228 HA -0.09 0.12 0.31 -0.75 4.39 3.98 3h3oB1 THR 228 HB 0.00 0.10 -0.04 -0.04 4.32 4.33 3h3oB1 THR 228 HG23 -0.34 0.03 -0.02 -0.04 1.22 0.84 3h3oB1 ARG 229 H -0.18 0.61 0.33 -0.55 8.46 8.67 3h3oB1 ARG 229 HA -0.11 0.07 0.44 -0.75 4.34 3.98 3h3oB1 ARG 229 HB2 -0.53 0.10 0.04 -0.04 1.90 1.47 3h3oB1 ARG 229 HB3 -1.19 -0.16 -0.10 -0.04 1.80 0.31 3h3oB1 ARG 229 HG2 -0.24 0.05 -0.08 -0.04 1.67 1.36 3h3oB1 ARG 229 HG3 -0.36 0.06 -0.23 -0.04 1.67 1.10 3h3oB1 ARG 229 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.14 3h3oB1 ARG 229 HD3 -0.07 -0.07 0.04 -0.04 3.22 3.09 3h3oB1 SER 230 H -0.04 0.18 0.07 -0.55 8.46 8.12 3h3oB1 SER 230 HA 0.02 0.19 -0.27 -0.75 4.49 3.68 3h3oB1 SER 230 HB2 0.05 0.30 -0.03 -0.04 3.95 4.23 3h3oB1 SER 230 HB3 0.03 0.03 0.03 -0.04 3.93 3.98 3h3oB1 TYR 231 H -0.16 0.13 -0.33 -0.55 8.29 7.39 3h3oB1 TYR 231 HA -0.03 0.04 0.55 -0.75 4.56 4.37 3h3oB1 TYR 231 HB2 -0.02 0.03 0.15 -0.04 3.06 3.17 3h3oB1 TYR 231 HB3 -0.02 0.00 0.04 -0.04 2.98 2.96 3h3oB1 TYR 231 HD2 -0.02 -0.02 -0.05 -0.04 7.15 7.01 3h3oB1 TYR 231 HE2 -0.06 0.03 -0.03 -0.04 6.85 6.75 3h3oB1 ARG 232 H -0.19 0.52 -0.77 -0.55 8.46 7.47 3h3oB1 ARG 232 HA -0.07 0.14 0.83 -0.75 4.34 4.48 3h3oB1 ARG 232 HB2 -0.27 0.08 0.09 -0.04 1.90 1.75 3h3oB1 ARG 232 HB3 -0.03 -0.04 0.10 -0.04 1.80 1.80 3h3oB1 ARG 232 HG2 -0.38 -0.07 -0.21 -0.04 1.67 0.97 3h3oB1 ARG 232 HG3 -0.30 0.04 -0.02 -0.04 1.67 1.35 3h3oB1 ARG 232 HD2 0.14 -0.08 0.06 -0.04 3.22 3.30 3h3oB1 ARG 232 HD3 0.08 -0.02 0.10 -0.04 3.22 3.33 3h3oB1 PHE 233 H -0.03 0.22 -0.21 -0.55 8.34 7.77 3h3oB1 PHE 233 HA -0.38 0.11 0.67 -0.75 4.62 4.27 3h3oB1 PHE 233 HB2 -0.04 -0.05 -0.23 -0.04 3.15 2.80 3h3oB1 PHE 233 HB3 -0.01 0.28 0.15 -0.04 3.06 3.45 3h3oB1 PHE 233 HD2 0.09 0.07 0.01 -0.04 7.28 7.41 3h3oB1 PHE 233 HE2 0.27 -0.02 -0.07 -0.04 7.38 7.52 3h3oB1 PHE 233 HZ 0.32 -0.05 -0.10 -0.04 7.32 7.45 3h3oB1 TYR 234 H -0.63 0.11 -0.14 -0.55 8.29 7.09 3h3oB1 TYR 234 HA -0.06 -0.00 0.34 -0.75 4.56 4.09 3h3oB1 TYR 234 HB2 -0.24 0.08 0.11 -0.04 3.06 2.97 3h3oB1 TYR 234 HB3 -0.17 -0.00 0.12 -0.04 2.98 2.90 3h3oB1 TYR 234 HD2 -0.46 0.05 -0.17 -0.04 7.15 6.53 3h3oB1 TYR 234 HE2 -0.31 -0.00 -0.08 -0.04 6.85 6.41 3h3oB1 GLY 235 H 0.02 0.25 0.05 -0.55 8.43 8.20 3h3oB1 GLY 235 HA2 0.05 -0.08 0.28 -0.51 4.01 3.75 3h3oB1 GLY 235 HA3 0.04 0.04 0.37 -0.51 4.01 3.95 3h3oB1 SER 236 H 0.10 0.49 -0.45 -0.55 8.46 8.06 3h3oB1 SER 236 HA 0.03 0.11 0.90 -0.75 4.49 4.78 3h3oB1 SER 236 HB2 0.06 0.06 -0.11 -0.04 3.95 3.92 3h3oB1 SER 236 HB3 0.04 -0.04 0.01 -0.04 3.93 3.90 3h3oB1 GLU 237 H -0.01 0.15 0.09 -0.55 8.60 8.27 3h3oB1 GLU 237 HA 0.02 0.23 0.58 -0.75 4.29 4.36 3h3oB1 GLU 237 HB2 -0.20 -0.03 0.15 -0.04 2.09 1.96 3h3oB1 GLU 237 HB3 -0.08 0.09 -0.05 -0.04 1.99 1.90 3h3oB1 GLU 237 HG2 0.00 -0.06 -0.09 -0.04 2.34 2.15 3h3oB1 GLU 237 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 3h3oB1 VAL 238 H -0.09 0.15 0.09 -0.55 8.24 7.84 3h3oB1 VAL 238 HA -0.04 0.32 0.75 -0.75 4.13 4.40 3h3oB1 VAL 238 HB -0.49 -0.12 -0.02 -0.04 2.12 1.45 3h3oB1 VAL 238 HG13 -0.10 0.05 -0.25 -0.04 0.97 0.63 3h3oB1 VAL 238 HG23 0.08 0.04 -0.21 -0.04 0.95 0.82 3h3oB1 PRO 239 HA 0.02 0.17 0.72 -0.51 4.44 4.84 3h3oB1 PRO 239 HB2 -0.02 -0.05 -0.01 -0.04 2.28 2.16 3h3oB1 PRO 239 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 3h3oB1 PRO 239 HG2 -0.03 -0.05 0.28 -0.04 2.03 2.19 3h3oB1 PRO 239 HG3 -0.02 0.17 0.19 -0.04 2.03 2.34 3h3oB1 PRO 239 HD2 -0.03 0.19 0.18 -0.04 3.68 3.98 3h3oB1 PRO 239 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 3h3oB1 ILE 240 H 0.01 0.59 0.26 -0.55 8.25 8.55 3h3oB1 ILE 240 HA 0.01 0.10 0.71 -0.75 4.18 4.25 3h3oB1 ILE 240 HB 0.11 -0.10 0.10 -0.04 1.89 1.95 3h3oB1 ILE 240 HG12 -0.05 0.00 -0.13 -0.04 1.49 1.27 3h3oB1 ILE 240 HG13 -0.04 0.08 -0.11 -0.04 1.21 1.09 3h3oB1 ILE 240 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.85 3h3oB1 ILE 240 HD13 -0.05 -0.01 -0.31 -0.04 0.88 0.47 3h3oB1 ALA 241 H 0.04 0.47 0.22 -0.55 8.40 8.59 3h3oB1 ALA 241 HA -0.16 0.26 1.02 -0.75 4.34 4.70 3h3oB1 ALA 241 HB3 -0.04 -0.00 -0.11 -0.04 1.41 1.22 3h3oB1 GLY 242 H 0.21 0.21 0.13 -0.55 8.43 8.43 3h3oB1 GLY 242 HA2 0.17 0.37 0.76 -0.51 4.01 4.79 3h3oB1 GLY 242 HA3 0.08 -0.02 0.31 -0.51 4.01 3.87 3h3oB1 MET 243 H 0.12 0.47 0.29 -0.55 8.47 8.81 3h3oB1 MET 243 HA -0.02 0.47 0.98 -0.75 4.52 5.20 3h3oB1 MET 243 HB2 -0.26 -0.00 -0.03 -0.04 2.15 1.82 3h3oB1 MET 243 HB3 -0.16 -0.15 0.01 -0.04 2.03 1.69 3h3oB1 MET 243 HG2 -0.14 0.10 -0.03 -0.04 2.63 2.51 3h3oB1 MET 243 HG3 -0.58 0.03 -0.39 -0.04 2.56 1.57 3h3oB1 MET 243 HE3 -0.38 -0.02 -0.31 -0.04 2.10 1.35 3h3oB1 ALA 244 H -0.03 0.51 0.35 -0.55 8.40 8.69 3h3oB1 ALA 244 HA -0.02 -0.10 0.46 -0.75 4.34 3.92 3h3oB1 ALA 244 HB3 -0.02 0.07 -0.03 -0.04 1.41 1.40 3h3oB1 GLY 245 H -0.01 0.12 0.13 -0.55 8.43 8.12 3h3oB1 GLY 245 HA2 -0.02 0.18 0.64 -0.51 4.01 4.30 3h3oB1 GLY 245 HA3 -0.04 0.06 0.33 -0.51 4.01 3.85 3h3oB1 ASP 246 H -0.04 0.68 0.25 -0.55 8.40 8.74 3h3oB1 ASP 246 HA -0.00 0.10 0.28 -0.75 4.63 4.26 3h3oB1 ASP 246 HB2 -0.01 -0.01 -0.11 -0.04 2.71 2.54 3h3oB1 ASP 246 HB3 0.01 0.03 -0.14 -0.04 2.70 2.56 3h3oB1 GLN 247 H -0.13 0.09 -0.23 -0.55 8.47 7.65 3h3oB1 GLN 247 HA -0.03 0.07 0.37 -0.75 4.36 4.02 3h3oB1 GLN 247 HB2 -0.12 0.02 -0.05 -0.04 2.15 1.96 3h3oB1 GLN 247 HB3 -0.04 0.12 -0.11 -0.04 2.02 1.96 3h3oB1 GLN 247 HG2 -0.51 -0.09 -0.02 -0.04 2.40 1.74 3h3oB1 GLN 247 HG3 -0.69 0.08 -0.08 -0.04 2.39 1.66 3h3oB1 GLN 247 HE21 0.05 -0.01 -0.13 -0.04 6.97 6.84 3h3oB1 GLN 247 HE22 -0.39 -0.05 -0.08 -0.04 7.69 7.13 3h3oB1 GLN 248 H -0.00 0.08 -0.23 -0.55 8.47 7.77 3h3oB1 GLN 248 HA 0.10 0.15 0.46 -0.75 4.36 4.32 3h3oB1 GLN 248 HB2 0.05 -0.16 0.16 -0.04 2.15 2.15 3h3oB1 GLN 248 HB3 0.14 0.30 0.13 -0.04 2.02 2.55 3h3oB1 GLN 248 HG2 0.07 0.36 0.21 -0.04 2.40 2.99 3h3oB1 GLN 248 HG3 0.07 -0.02 -0.02 -0.04 2.39 2.38 3h3oB1 GLN 248 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 3h3oB1 GLN 248 HE22 0.02 0.32 -0.01 -0.04 7.69 7.98 3h3oB1 ALA 249 H 0.03 0.44 -0.24 -0.55 8.40 8.07 3h3oB1 ALA 249 HA 0.05 0.11 0.31 -0.75 4.34 4.06 3h3oB1 ALA 249 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 3h3oB1 ALA 250 H 0.03 0.50 -0.24 -0.55 8.40 8.15 3h3oB1 ALA 250 HA 0.02 0.04 -0.14 -0.75 4.34 3.50 3h3oB1 ALA 250 HB3 0.03 0.01 -0.07 -0.04 1.41 1.33 3h3oB1 LEU 251 H 0.09 0.24 -0.76 -0.55 8.37 7.38 3h3oB1 LEU 251 HA 0.04 0.04 0.33 -0.75 4.35 4.01 3h3oB1 LEU 251 HB2 0.11 -0.00 0.04 -0.04 1.64 1.75 3h3oB1 LEU 251 HB3 0.21 0.26 0.10 -0.04 1.64 2.16 3h3oB1 LEU 251 HG 0.17 0.03 -0.21 -0.04 1.64 1.59 3h3oB1 LEU 251 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 3h3oB1 LEU 251 HD23 0.24 -0.01 -0.14 -0.04 0.89 0.94 3h3oB1 PHE 252 H 0.23 0.39 -0.14 -0.55 8.34 8.27 3h3oB1 PHE 252 HA 0.07 0.02 0.29 -0.75 4.62 4.24 3h3oB1 PHE 252 HB2 -0.06 0.05 0.10 -0.04 3.15 3.20 3h3oB1 PHE 252 HB3 -0.00 0.04 0.06 -0.04 3.06 3.12 3h3oB1 PHE 252 HD2 -0.35 0.03 -0.12 -0.04 7.28 6.79 3h3oB1 PHE 252 HE2 -0.47 0.00 -0.19 -0.04 7.38 6.69 3h3oB1 PHE 252 HZ -0.34 -0.01 -0.13 -0.04 7.32 6.81 3h3oB1 GLY 253 H 0.09 0.68 -0.12 -0.55 8.43 8.54 3h3oB1 GLY 253 HA2 -0.07 0.03 0.22 -0.51 4.01 3.69 3h3oB1 GLY 253 HA3 -0.08 0.16 0.26 -0.51 4.01 3.85 3h3oB1 GLN 254 H -0.06 0.31 -0.80 -0.55 8.47 7.38 3h3oB1 GLN 254 HA -0.08 0.06 0.58 -0.75 4.36 4.16 3h3oB1 GLN 254 HB2 -0.07 0.14 0.01 -0.04 2.15 2.19 3h3oB1 GLN 254 HB3 -0.08 -0.04 -0.01 -0.04 2.02 1.85 3h3oB1 GLN 254 HG2 -0.02 -0.05 -0.16 -0.04 2.40 2.13 3h3oB1 GLN 254 HG3 -0.02 -0.06 -0.13 -0.04 2.39 2.14 3h3oB1 GLN 254 HE21 0.02 0.05 -0.28 -0.04 6.97 6.72 3h3oB1 GLN 254 HE22 0.01 -0.06 -0.34 -0.04 7.69 7.26 3h3oB1 MET 255 H -0.31 0.48 -0.49 -0.55 8.47 7.60 3h3oB1 MET 255 HA -1.69 0.04 0.25 -0.75 4.52 2.36 3h3oB1 MET 255 HB2 -0.34 0.13 -0.32 -0.04 2.15 1.57 3h3oB1 MET 255 HB3 -0.64 -0.09 0.19 -0.04 2.03 1.45 3h3oB1 MET 255 HG2 -0.34 -0.07 -0.07 -0.04 2.63 2.12 3h3oB1 MET 255 HG3 -0.21 0.08 -0.17 -0.04 2.56 2.22 3h3oB1 MET 255 HE3 -0.14 -0.00 -0.15 -0.04 2.10 1.76 3h3oB1 ALA 256 H -0.42 0.43 -0.22 -0.55 8.40 7.64 3h3oB1 ALA 256 HA -0.22 0.12 0.57 -0.75 4.34 4.06 3h3oB1 ALA 256 HB3 -0.06 0.00 -0.05 -0.04 1.41 1.26 3h3oB1 PHE 257 H -0.41 0.37 -0.29 -0.55 8.34 7.45 3h3oB1 PHE 257 HA -0.01 0.12 0.52 -0.75 4.62 4.49 3h3oB1 PHE 257 HB2 -0.11 0.03 -0.03 -0.04 3.15 3.00 3h3oB1 PHE 257 HB3 -0.13 -0.03 -0.04 -0.04 3.06 2.81 3h3oB1 PHE 257 HD2 -0.26 0.03 -0.19 -0.04 7.28 6.82 3h3oB1 PHE 257 HE2 -1.09 0.01 -0.05 -0.04 7.38 6.20 3h3oB1 PHE 257 HZ -0.72 0.05 -0.06 -0.04 7.32 6.55 3h3oB1 GLU 258 H 0.04 0.08 -0.01 -0.55 8.60 8.17 3h3oB1 GLU 258 HA 0.10 0.08 0.61 -0.75 4.29 4.32 3h3oB1 GLU 258 HB2 0.02 0.00 0.06 -0.04 2.09 2.14 3h3oB1 GLU 258 HB3 0.04 0.10 0.04 -0.04 1.99 2.13 3h3oB1 GLU 258 HG2 0.06 -0.07 0.00 -0.04 2.34 2.30 3h3oB1 GLU 258 HG3 0.03 0.04 0.01 -0.04 2.34 2.39 3h3oB1 LYS 259 H 0.09 0.07 0.12 -0.55 8.42 8.14 3h3oB1 LYS 259 HA 0.08 0.02 0.18 -0.75 4.32 3.84 3h3oB1 LYS 259 HB2 0.09 -0.08 -0.07 -0.04 1.87 1.76 3h3oB1 LYS 259 HB3 0.06 -0.03 0.08 -0.04 1.79 1.86 3h3oB1 LYS 259 HG2 0.04 0.03 -0.30 -0.04 1.46 1.18 3h3oB1 LYS 259 HG3 0.05 0.04 -0.03 -0.04 1.46 1.47 3h3oB1 LYS 259 HD2 0.05 0.04 -0.13 -0.04 1.69 1.61 3h3oB1 LYS 259 HD3 0.04 -0.06 -0.04 -0.04 1.68 1.58 3h3oB1 LYS 259 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 3h3oB1 LYS 259 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 3h3oB1 GLY 260 H 0.05 0.83 0.29 -0.55 8.43 9.05 3h3oB1 GLY 260 HA2 0.03 -0.00 0.37 -0.51 4.01 3.89 3h3oB1 GLY 260 HA3 0.02 0.12 0.68 -0.51 4.01 4.33 3h3oB1 MET 261 H 0.03 0.40 -0.33 -0.55 8.47 8.01 3h3oB1 MET 261 HA -0.00 0.06 0.50 -0.75 4.52 4.32 3h3oB1 MET 261 HB2 -0.00 0.04 0.02 -0.04 2.15 2.16 3h3oB1 MET 261 HB3 -0.04 -0.03 -0.00 -0.04 2.03 1.92 3h3oB1 MET 261 HG2 -0.02 0.01 -0.00 -0.04 2.63 2.57 3h3oB1 MET 261 HG3 -0.00 0.11 -0.08 -0.04 2.56 2.55 3h3oB1 MET 261 HE3 -0.12 0.05 0.02 -0.04 2.10 2.01 3h3oB1 ILE 262 H -0.01 0.20 0.26 -0.55 8.25 8.15 3h3oB1 ILE 262 HA 0.02 0.26 1.16 -0.75 4.18 4.86 3h3oB1 ILE 262 HB 0.01 0.06 -0.14 -0.04 1.89 1.78 3h3oB1 ILE 262 HG12 -0.00 -0.02 -0.24 -0.04 1.49 1.18 3h3oB1 ILE 262 HG13 0.01 0.06 -0.15 -0.04 1.21 1.10 3h3oB1 ILE 262 HG23 -0.00 -0.03 0.13 -0.04 0.93 0.99 3h3oB1 ILE 262 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 3h3oB1 LYS 263 H 0.01 0.50 0.38 -0.55 8.42 8.75 3h3oB1 LYS 263 HA -0.01 0.32 1.08 -0.75 4.32 4.96 3h3oB1 LYS 263 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.78 3h3oB1 LYS 263 HB3 -0.01 0.00 -0.10 -0.04 1.79 1.64 3h3oB1 LYS 263 HG2 0.02 0.03 -0.07 -0.04 1.46 1.39 3h3oB1 LYS 263 HG3 0.00 -0.06 -0.38 -0.04 1.46 0.98 3h3oB1 LYS 263 HD2 0.00 -0.06 -0.32 -0.04 1.69 1.28 3h3oB1 LYS 263 HD3 0.01 0.14 -0.43 -0.04 1.68 1.35 3h3oB1 LYS 263 HE2 0.03 -0.17 -0.23 -0.04 2.99 2.57 3h3oB1 LYS 263 HE3 0.04 0.12 -0.18 -0.04 2.99 2.93 3h3oB1 ASN 264 H -0.04 0.43 0.29 -0.55 8.53 8.67 3h3oB1 ASN 264 HA -0.12 0.30 0.85 -0.75 4.76 5.04 3h3oB1 ASN 264 HB2 -0.12 0.11 -0.21 -0.04 2.88 2.62 3h3oB1 ASN 264 HB3 -0.17 0.01 0.04 -0.04 2.79 2.62 3h3oB1 ASN 264 HD21 -0.40 -0.09 -0.33 -0.04 7.03 6.17 3h3oB1 ASN 264 HD22 -0.24 0.23 -0.43 -0.04 7.74 7.26 3h3oB1 THR 265 H -0.10 0.47 0.26 -0.55 8.28 8.36 3h3oB1 THR 265 HA -0.04 0.20 0.94 -0.75 4.39 4.73 3h3oB1 THR 265 HB 0.09 -0.08 0.10 -0.04 4.32 4.38 3h3oB1 THR 265 HG23 0.07 -0.03 -0.24 -0.04 1.22 0.98 3h3oB1 TYR 266 H 0.13 0.63 0.34 -0.55 8.29 8.84 3h3oB1 TYR 266 HA 0.01 0.18 0.89 -0.75 4.56 4.88 3h3oB1 TYR 266 HB2 0.01 -0.10 0.16 -0.04 3.06 3.09 3h3oB1 TYR 266 HB3 -0.00 -0.01 -0.00 -0.04 2.98 2.92 3h3oB1 TYR 266 HD2 -0.03 0.03 -0.03 -0.04 7.15 7.08 3h3oB1 TYR 266 HE2 -0.06 0.05 -0.14 -0.04 6.85 6.65 3h3oB1 GLY 267 H 0.13 0.93 0.29 -0.55 8.43 9.23 3h3oB1 GLY 267 HA2 0.14 0.08 0.82 -0.51 4.01 4.55 3h3oB1 GLY 267 HA3 0.17 -0.09 0.41 -0.51 4.01 3.99 3h3oB1 THR 268 H 0.24 0.11 0.21 -0.55 8.28 8.30 3h3oB1 THR 268 HA 0.21 0.00 0.51 -0.75 4.39 4.36 3h3oB1 THR 268 HB 0.50 -0.03 0.20 -0.04 4.32 4.94 3h3oB1 THR 268 HG23 0.40 0.05 0.01 -0.04 1.22 1.63 3h3oB1 GLY 269 H 0.33 -0.03 -0.12 -0.55 8.43 8.06 3h3oB1 GLY 269 HA2 0.10 0.19 0.58 -0.51 4.01 4.38 3h3oB1 GLY 269 HA3 0.12 0.11 0.25 -0.51 4.01 3.98 3h3oB1 ALA 270 H -0.70 0.70 0.21 -0.55 8.40 8.07 3h3oB1 ALA 270 HA -0.26 0.30 1.06 -0.75 4.34 4.69 3h3oB1 ALA 270 HB3 -0.21 0.01 0.00 -0.04 1.41 1.17 3h3oB1 PHE 271 H -0.09 0.44 0.26 -0.55 8.34 8.38 3h3oB1 PHE 271 HA -0.10 0.27 1.12 -0.75 4.62 5.16 3h3oB1 PHE 271 HB2 -0.07 -0.08 0.06 -0.04 3.15 3.03 3h3oB1 PHE 271 HB3 -0.04 0.07 -0.10 -0.04 3.06 2.96 3h3oB1 PHE 271 HD2 -0.06 0.05 -0.14 -0.04 7.28 7.10 3h3oB1 PHE 271 HE2 -0.10 -0.04 -0.16 -0.04 7.38 7.03 3h3oB1 PHE 271 HZ -0.54 0.06 -0.11 -0.04 7.32 6.69 3h3oB1 ILE 272 H 0.00 0.47 0.24 -0.55 8.25 8.42 3h3oB1 ILE 272 HA -0.03 0.31 1.05 -0.75 4.18 4.75 3h3oB1 ILE 272 HB -0.01 -0.03 0.20 -0.04 1.89 2.02 3h3oB1 ILE 272 HG12 -0.06 0.07 0.00 -0.04 1.49 1.46 3h3oB1 ILE 272 HG13 -0.10 0.02 -0.04 -0.04 1.21 1.04 3h3oB1 ILE 272 HG23 -0.01 0.04 -0.16 -0.04 0.93 0.77 3h3oB1 ILE 272 HD13 -0.13 -0.06 -0.11 -0.04 0.88 0.54 3h3oB1 VAL 273 H 0.03 0.50 0.28 -0.55 8.24 8.49 3h3oB1 VAL 273 HA 0.07 0.35 1.14 -0.75 4.13 4.94 3h3oB1 VAL 273 HB 0.06 -0.03 -0.01 -0.04 2.12 2.10 3h3oB1 VAL 273 HG13 0.08 0.01 -0.24 -0.04 0.97 0.78 3h3oB1 VAL 273 HG23 0.08 -0.02 -0.39 -0.04 0.95 0.58 3h3oB1 MET 274 H 0.06 0.60 0.35 -0.55 8.47 8.94 3h3oB1 MET 274 HA 0.04 0.34 1.19 -0.75 4.52 5.33 3h3oB1 MET 274 HB2 0.04 -0.02 -0.08 -0.04 2.15 2.04 3h3oB1 MET 274 HB3 0.05 -0.10 0.08 -0.04 2.03 2.02 3h3oB1 MET 274 HG2 0.04 0.04 -0.25 -0.04 2.63 2.42 3h3oB1 MET 274 HG3 0.03 0.20 -0.32 -0.04 2.56 2.42 3h3oB1 MET 274 HE3 0.03 -0.03 -0.06 -0.04 2.10 2.00 3h3oB1 ASN 275 H 0.05 0.67 0.22 -0.55 8.53 8.93 3h3oB1 ASN 275 HA 0.08 0.09 0.65 -0.75 4.76 4.82 3h3oB1 ASN 275 HB2 0.09 0.10 0.05 -0.04 2.88 3.08 3h3oB1 ASN 275 HB3 0.07 -0.00 0.02 -0.04 2.79 2.84 3h3oB1 ASN 275 HD21 0.16 -0.08 -0.05 -0.04 7.03 7.02 3h3oB1 ASN 275 HD22 0.21 0.50 0.04 -0.04 7.74 8.45 3h3oB1 THR 276 H 0.09 0.69 0.30 -0.55 8.28 8.81 3h3oB1 THR 276 HA 0.06 0.15 1.02 -0.75 4.39 4.87 3h3oB1 THR 276 HB 0.05 0.05 0.11 -0.04 4.32 4.48 3h3oB1 THR 276 HG23 0.06 0.02 -0.21 -0.04 1.22 1.05 3h3oB1 GLY 277 H 0.13 0.07 -0.00 -0.55 8.43 8.08 3h3oB1 GLY 277 HA2 0.22 0.04 0.35 -0.51 4.01 4.11 3h3oB1 GLY 277 HA3 0.10 0.11 0.62 -0.51 4.01 4.34 3h3oB1 GLU 278 H 0.04 0.13 0.22 -0.55 8.60 8.44 3h3oB1 GLU 278 HA -0.01 0.29 0.79 -0.75 4.29 4.60 3h3oB1 GLU 278 HB2 -0.04 -0.02 0.13 -0.04 2.09 2.12 3h3oB1 GLU 278 HB3 -0.08 0.03 0.22 -0.04 1.99 2.12 3h3oB1 GLU 278 HG2 -0.54 0.08 0.00 -0.04 2.34 1.85 3h3oB1 GLU 278 HG3 -0.22 -0.12 0.02 -0.04 2.34 1.98 3h3oB1 GLU 279 H 0.04 0.13 -0.20 -0.55 8.60 8.03 3h3oB1 GLU 279 HA -0.09 0.20 0.87 -0.75 4.29 4.51 3h3oB1 GLU 279 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.01 3h3oB1 GLU 279 HB3 -0.01 -0.05 0.13 -0.04 1.99 2.02 3h3oB1 GLU 279 HG2 -0.06 0.25 -0.34 -0.04 2.34 2.15 3h3oB1 GLU 279 HG3 -0.07 -0.01 0.00 -0.04 2.34 2.22 3h3oB1 PRO 280 HA -0.22 -0.01 0.36 -0.51 4.44 4.06 3h3oB1 PRO 280 HB2 -0.17 0.03 -0.12 -0.04 2.28 1.98 3h3oB1 PRO 280 HB3 -0.31 0.02 -0.02 -0.04 2.02 1.67 3h3oB1 PRO 280 HG2 -0.35 0.03 0.01 -0.04 2.03 1.67 3h3oB1 PRO 280 HG3 -1.91 0.03 -0.05 -0.04 2.03 0.06 3h3oB1 PRO 280 HD2 -0.24 0.06 0.16 -0.04 3.68 3.63 3h3oB1 PRO 280 HD3 -0.37 0.25 0.21 -0.04 3.65 3.70 3h3oB1 GLN 281 H -0.02 0.07 0.05 -0.55 8.47 8.02 3h3oB1 GLN 281 HA -0.01 0.07 0.49 -0.75 4.36 4.16 3h3oB1 LEU 282 H -0.02 0.15 0.14 -0.55 8.37 8.10 3h3oB1 LEU 282 HA -0.02 0.05 0.31 -0.75 4.35 3.93 3h3oB1 SER 283 H 0.01 0.14 -0.08 -0.55 8.46 7.98 3h3oB1 SER 283 HA 0.04 0.07 0.80 -0.75 4.49 4.65 3h3oB1 SER 283 HB2 0.02 -0.05 0.06 -0.04 3.95 3.94 3h3oB1 SER 283 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 3h3oB1 ASP 284 H 0.08 0.14 0.13 -0.55 8.40 8.20 3h3oB1 ASP 284 HA 0.07 0.22 0.71 -0.75 4.63 4.87 3h3oB1 ASP 284 HB2 0.12 -0.04 -0.12 -0.04 2.71 2.64 3h3oB1 ASP 284 HB3 0.08 0.07 -0.19 -0.04 2.70 2.62 3h3oB1 ASN 285 H 0.03 0.04 -0.02 -0.55 8.53 8.04 3h3oB1 ASN 285 HA -0.02 -0.04 0.39 -0.75 4.76 4.33 3h3oB1 ASN 285 HB2 0.00 -0.02 0.12 -0.04 2.88 2.94 3h3oB1 ASN 285 HB3 0.02 0.06 0.07 -0.04 2.79 2.90 3h3oB1 ASN 285 HD21 0.02 0.00 -0.07 -0.04 7.03 6.94 3h3oB1 ASN 285 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 3h3oB1 ASP 286 H 0.01 0.08 0.20 -0.55 8.40 8.13 3h3oB1 ASP 286 HA 0.18 -0.02 0.35 -0.75 4.63 4.38 3h3oB1 ASP 286 HB2 0.09 0.29 0.39 -0.04 2.71 3.44 3h3oB1 ASP 286 HB3 0.16 -0.08 0.28 -0.04 2.70 3.02 3h3oB1 LEU 287 H 0.12 0.86 -0.04 -0.55 8.37 8.76 3h3oB1 LEU 287 HA 0.34 0.05 0.99 -0.75 4.35 4.97 3h3oB1 LEU 287 HB2 0.12 0.07 -0.06 -0.04 1.64 1.73 3h3oB1 LEU 287 HB3 0.15 -0.02 0.15 -0.04 1.64 1.87 3h3oB1 LEU 287 HG 0.11 0.07 -0.41 -0.04 1.64 1.37 3h3oB1 LEU 287 HD13 0.07 -0.01 -0.24 -0.04 0.93 0.71 3h3oB1 LEU 287 HD23 0.13 0.01 -0.02 -0.04 0.89 0.97 3h3oB1 LEU 288 H 0.21 0.65 0.38 -0.55 8.37 9.06 3h3oB1 LEU 288 HA 0.12 0.37 1.19 -0.75 4.35 5.28 3h3oB1 LEU 288 HB2 0.25 -0.15 0.09 -0.04 1.64 1.78 3h3oB1 LEU 288 HB3 0.16 0.07 -0.06 -0.04 1.64 1.77 3h3oB1 LEU 288 HG 0.49 -0.03 -0.17 -0.04 1.64 1.89 3h3oB1 LEU 288 HD13 0.67 -0.04 -0.08 -0.04 0.93 1.44 3h3oB1 LEU 288 HD23 0.01 0.06 -0.06 -0.04 0.89 0.86 3h3oB1 THR 289 H 0.02 0.69 0.35 -0.55 8.28 8.79 3h3oB1 THR 289 HA 0.06 0.21 1.00 -0.75 4.39 4.91 3h3oB1 THR 289 HB -0.08 -0.02 0.32 -0.04 4.32 4.50 3h3oB1 THR 289 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.09 3h3oB1 THR 290 H 0.08 0.57 0.29 -0.55 8.28 8.67 3h3oB1 THR 290 HA 0.03 0.28 0.85 -0.75 4.39 4.80 3h3oB1 THR 290 HB 0.06 0.04 -0.28 -0.04 4.32 4.09 3h3oB1 THR 290 HG23 0.07 -0.01 -0.34 -0.04 1.22 0.90 3h3oB1 ILE 291 H -0.01 0.13 0.09 -0.55 8.25 7.91 3h3oB1 ILE 291 HA -0.23 0.17 0.70 -0.75 4.18 4.06 3h3oB1 ILE 291 HB -0.06 -0.06 -0.10 -0.04 1.89 1.63 3h3oB1 ILE 291 HG12 -0.50 0.13 -0.11 -0.04 1.49 0.96 3h3oB1 ILE 291 HG13 -0.06 0.00 -0.08 -0.04 1.21 1.04 3h3oB1 ILE 291 HG23 -0.20 -0.01 -0.35 -0.04 0.93 0.33 3h3oB1 ILE 291 HD13 -0.09 0.01 -0.10 -0.04 0.88 0.66 3h3oB1 GLY 292 H -0.18 0.56 0.41 -0.55 8.43 8.67 3h3oB1 GLY 292 HA2 0.05 -0.04 0.42 -0.51 4.01 3.94 3h3oB1 GLY 292 HA3 -0.12 0.12 0.20 -0.51 4.01 3.71 3h3oB1 TYR 293 H -0.31 0.54 0.21 -0.55 8.29 8.18 3h3oB1 TYR 293 HA 0.04 -0.12 0.31 -0.75 4.56 4.04 3h3oB1 TYR 293 HB2 -0.02 -0.06 0.06 -0.04 3.06 2.99 3h3oB1 TYR 293 HB3 0.01 0.22 0.17 -0.04 2.98 3.34 3h3oB1 TYR 293 HD2 0.15 0.04 -0.45 -0.04 7.15 6.85 3h3oB1 TYR 293 HE2 -0.18 0.06 -0.16 -0.04 6.85 6.52 3h3oB1 GLY 294 H 0.29 0.09 0.23 -0.55 8.43 8.49 3h3oB1 GLY 294 HA2 0.17 0.44 1.16 -0.51 4.01 5.28 3h3oB1 GLY 294 HA3 0.28 -0.02 0.39 -0.51 4.01 4.15 3h3oB1 ILE 295 H 0.30 0.69 0.28 -0.55 8.25 8.98 3h3oB1 ILE 295 HA 0.12 0.07 0.66 -0.75 4.18 4.27 3h3oB1 ILE 295 HB 0.09 0.06 0.05 -0.04 1.89 2.04 3h3oB1 ILE 295 HG12 0.43 -0.07 -0.18 -0.04 1.49 1.63 3h3oB1 ILE 295 HG13 0.31 0.05 -0.14 -0.04 1.21 1.38 3h3oB1 ILE 295 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 3h3oB1 ILE 295 HD13 0.05 0.01 -0.12 -0.04 0.88 0.78 3h3oB1 ASN 296 H 0.07 0.23 0.17 -0.55 8.53 8.46 3h3oB1 ASN 296 HA 0.05 0.09 0.38 -0.75 4.76 4.53 3h3oB1 ASN 296 HB2 0.12 0.13 0.07 -0.04 2.88 3.16 3h3oB1 ASN 296 HB3 0.06 0.04 0.20 -0.04 2.79 3.05 3h3oB1 ASN 296 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.93 3h3oB1 ASN 296 HD22 0.09 0.04 -0.09 -0.04 7.74 7.73 3h3oB1 GLY 297 H 0.07 0.03 -0.18 -0.55 8.43 7.80 3h3oB1 GLY 297 HA2 0.05 -0.01 0.25 -0.51 4.01 3.78 3h3oB1 GLY 297 HA3 0.03 0.09 0.35 -0.51 4.01 3.97 3h3oB1 LYS 298 H 0.07 0.35 -0.58 -0.55 8.42 7.71 3h3oB1 LYS 298 HA -0.11 0.22 0.98 -0.75 4.32 4.65 3h3oB1 LYS 298 HB2 0.02 0.04 0.03 -0.04 1.87 1.92 3h3oB1 LYS 298 HB3 -0.41 -0.03 0.01 -0.04 1.79 1.32 3h3oB1 LYS 298 HG2 -0.06 0.02 -0.07 -0.04 1.46 1.32 3h3oB1 LYS 298 HG3 0.02 0.27 -0.19 -0.04 1.46 1.52 3h3oB1 LYS 298 HD2 0.14 -0.03 0.00 -0.04 1.69 1.76 3h3oB1 LYS 298 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 3h3oB1 LYS 298 HE2 0.04 0.04 0.02 -0.04 2.99 3.05 3h3oB1 LYS 298 HE3 0.05 -0.06 0.01 -0.04 2.99 2.95 3h3oB1 VAL 299 H -0.29 0.29 0.17 -0.55 8.24 7.86 3h3oB1 VAL 299 HA -0.24 0.13 1.11 -0.75 4.13 4.37 3h3oB1 VAL 299 HB -0.29 0.08 0.12 -0.04 2.12 1.98 3h3oB1 VAL 299 HG13 -0.79 -0.01 -0.22 -0.04 0.97 -0.09 3h3oB1 VAL 299 HG23 -0.48 -0.02 -0.19 -0.04 0.95 0.22 3h3oB1 TYR 300 H -0.20 0.64 0.32 -0.55 8.29 8.51 3h3oB1 TYR 300 HA -0.15 0.28 0.78 -0.75 4.56 4.73 3h3oB1 TYR 300 HB2 -1.03 -0.09 0.14 -0.04 3.06 2.03 3h3oB1 TYR 300 HB3 -0.32 0.04 0.01 -0.04 2.98 2.66 3h3oB1 TYR 300 HD2 -0.03 -0.00 -0.10 -0.04 7.15 6.97 3h3oB1 TYR 300 HE2 0.10 0.03 -0.07 -0.04 6.85 6.87 3h3oB1 TYR 301 H 0.16 0.76 0.23 -0.55 8.29 8.90 3h3oB1 TYR 301 HA -0.06 -0.07 0.83 -0.75 4.56 4.50 3h3oB1 TYR 301 HB2 -0.03 0.12 -0.16 -0.04 3.06 2.95 3h3oB1 TYR 301 HB3 -0.03 0.04 0.08 -0.04 2.98 3.03 3h3oB1 TYR 301 HD2 -0.08 0.06 -0.22 -0.04 7.15 6.87 3h3oB1 TYR 301 HE2 -0.13 0.09 -0.06 -0.04 6.85 6.71 3h3oB1 ALA 302 H 0.13 0.79 0.42 -0.55 8.40 9.19 3h3oB1 ALA 302 HA 0.08 0.20 0.90 -0.75 4.34 4.77 3h3oB1 ALA 302 HB3 0.06 -0.04 -0.17 -0.04 1.41 1.23 3h3oB1 LEU 303 H 0.07 0.55 0.35 -0.55 8.37 8.80 3h3oB1 LEU 303 HA 0.09 0.30 1.02 -0.75 4.35 5.01 3h3oB1 LEU 303 HB2 0.06 -0.02 0.15 -0.04 1.64 1.78 3h3oB1 LEU 303 HB3 0.07 0.01 -0.04 -0.04 1.64 1.65 3h3oB1 LEU 303 HG 0.06 -0.06 -0.07 -0.04 1.64 1.53 3h3oB1 LEU 303 HD13 0.05 0.03 -0.03 -0.04 0.93 0.93 3h3oB1 LEU 303 HD23 0.08 0.04 -0.05 -0.04 0.89 0.91 3h3oB1 GLU 304 H 0.13 0.83 0.42 -0.55 8.60 9.43 3h3oB1 GLU 304 HA 0.11 0.43 1.21 -0.75 4.29 5.28 3h3oB1 GLU 304 HB2 0.13 -0.04 -0.17 -0.04 2.09 1.97 3h3oB1 GLU 304 HB3 0.20 -0.02 0.01 -0.04 1.99 2.14 3h3oB1 GLU 304 HG2 0.24 -0.09 -0.18 -0.04 2.34 2.28 3h3oB1 GLU 304 HG3 0.16 0.12 -0.10 -0.04 2.34 2.47 3h3oB1 GLY 305 H 0.11 0.46 0.22 -0.55 8.43 8.68 3h3oB1 GLY 305 HA2 0.17 0.12 0.85 -0.51 4.01 4.64 3h3oB1 GLY 305 HA3 0.06 0.10 0.37 -0.51 4.01 4.03 3h3oB1 SER 306 H 0.11 0.17 0.11 -0.55 8.46 8.31 3h3oB1 SER 306 HA -0.15 0.17 0.90 -0.75 4.49 4.65 3h3oB1 SER 306 HB2 -0.37 -0.01 -0.10 -0.04 3.95 3.43 3h3oB1 SER 306 HB3 0.48 -0.03 -0.00 -0.04 3.93 4.33 3h3oB1 ILE 307 H -0.72 0.51 0.28 -0.55 8.25 7.77 3h3oB1 ILE 307 HA -0.45 0.12 0.85 -0.75 4.18 3.94 3h3oB1 ILE 307 HB -0.37 -0.06 0.34 -0.04 1.89 1.76 3h3oB1 ILE 307 HG12 -0.17 0.11 -0.12 -0.04 1.49 1.27 3h3oB1 ILE 307 HG13 -0.26 0.03 -0.18 -0.04 1.21 0.75 3h3oB1 ILE 307 HG23 -0.11 0.00 -0.06 -0.04 0.93 0.72 3h3oB1 ILE 307 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 3h3oB1 PHE 308 H -0.75 0.21 0.03 -0.55 8.34 7.28 3h3oB1 PHE 308 HA 0.22 -0.05 0.28 -0.75 4.62 4.32 3h3oB1 PHE 308 HB2 -0.02 0.07 0.05 -0.04 3.15 3.20 3h3oB1 PHE 308 HB3 0.12 0.03 -0.05 -0.04 3.06 3.12 3h3oB1 PHE 308 HD2 0.01 0.02 -0.15 -0.04 7.28 7.12 3h3oB1 PHE 308 HE2 -0.96 0.05 -0.18 -0.04 7.38 6.26 3h3oB1 PHE 308 HZ -0.16 0.01 -0.06 -0.04 7.32 7.06 3h3oB1 VAL 309 H 0.09 0.18 -0.05 -0.55 8.24 7.91 3h3oB1 VAL 309 HA 0.16 0.11 1.03 -0.75 4.13 4.68 3h3oB1 VAL 309 HB -0.07 0.17 0.17 -0.04 2.12 2.35 3h3oB1 VAL 309 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 3h3oB1 VAL 309 HG23 0.07 -0.02 -0.04 -0.04 0.95 0.92 3h3oB1 ALA 310 H 0.13 0.13 0.23 -0.55 8.40 8.34 3h3oB1 ALA 310 HA 0.04 0.20 0.68 -0.75 4.34 4.51 3h3oB1 ALA 310 HB3 0.06 0.02 -0.20 -0.04 1.41 1.25 3h3oB1 GLY 311 H 0.13 0.53 0.18 -0.55 8.43 8.72 3h3oB1 GLY 311 HA2 0.10 0.08 0.52 -0.51 4.01 4.20 3h3oB1 GLY 311 HA3 0.12 0.08 0.34 -0.51 4.01 4.03 3h3oB1 SER 312 H 0.17 0.36 0.11 -0.55 8.46 8.55 3h3oB1 SER 312 HA 0.16 0.06 0.49 -0.75 4.49 4.45 3h3oB1 SER 312 HB2 0.16 0.06 0.10 -0.04 3.95 4.23 3h3oB1 SER 312 HB3 0.17 -0.02 0.17 -0.04 3.93 4.21 3h3oB1 ALA 313 H 0.15 0.27 -0.60 -0.55 8.40 7.68 3h3oB1 ALA 313 HA 0.42 0.09 0.45 -0.75 4.34 4.54 3h3oB1 ALA 313 HB3 0.08 0.08 0.04 -0.04 1.41 1.57 3h3oB1 ILE 314 H 0.15 0.26 -0.13 -0.55 8.25 7.99 3h3oB1 ILE 314 HA 0.15 0.08 0.44 -0.75 4.18 4.09 3h3oB1 ILE 314 HB 0.09 0.11 0.14 -0.04 1.89 2.20 3h3oB1 ILE 314 HG12 0.08 0.08 0.10 -0.04 1.49 1.70 3h3oB1 ILE 314 HG13 0.05 -0.01 0.02 -0.04 1.21 1.22 3h3oB1 ILE 314 HG23 0.06 -0.01 -0.03 -0.04 0.93 0.91 3h3oB1 ILE 314 HD13 0.06 0.00 -0.09 -0.04 0.88 0.81 3h3oB1 GLN 315 H 0.17 0.35 -0.23 -0.55 8.47 8.21 3h3oB1 GLN 315 HA 0.09 0.03 0.41 -0.75 4.36 4.14 3h3oB1 GLN 315 HB2 0.13 0.01 0.16 -0.04 2.15 2.41 3h3oB1 GLN 315 HB3 0.14 0.11 -0.02 -0.04 2.02 2.20 3h3oB1 GLN 315 HG2 0.08 0.00 0.02 -0.04 2.40 2.47 3h3oB1 GLN 315 HG3 0.07 0.02 0.07 -0.04 2.39 2.51 3h3oB1 GLN 315 HE21 0.05 -0.04 -0.02 -0.04 6.97 6.92 3h3oB1 GLN 315 HE22 0.06 -0.01 -0.01 -0.04 7.69 7.69 3h3oB1 TRP 316 H 0.38 0.32 -0.49 -0.55 7.97 7.63 3h3oB1 TRP 316 HA -0.04 0.05 0.55 -0.75 4.62 4.43 3h3oB1 TRP 316 HB2 0.03 0.06 0.14 -0.04 3.23 3.42 3h3oB1 TRP 316 HB3 0.21 0.25 0.18 -0.04 3.23 3.84 3h3oB1 TRP 316 HD1 -0.25 0.02 0.05 -0.04 7.22 7.00 3h3oB1 TRP 316 HE1 -0.20 0.07 -0.03 -0.04 10.20 10.00 3h3oB1 TRP 316 HE3 0.31 0.10 -0.04 -0.04 7.59 7.91 3h3oB1 TRP 316 HZ2 0.03 0.06 -0.08 -0.04 7.44 7.41 3h3oB1 TRP 316 HZ3 0.33 0.01 -0.09 -0.04 7.13 7.34 3h3oB1 TRP 316 HH2 0.22 0.03 -0.10 -0.04 7.19 7.31 3h3oB1 LEU 317 H 0.24 0.38 -0.17 -0.55 8.37 8.27 3h3oB1 LEU 317 HA -0.36 0.00 0.39 -0.75 4.35 3.63 3h3oB1 LEU 317 HB2 0.08 0.16 0.11 -0.04 1.64 1.95 3h3oB1 LEU 317 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 3h3oB1 LEU 317 HG 0.32 0.14 0.03 -0.04 1.64 2.10 3h3oB1 LEU 317 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.98 3h3oB1 LEU 317 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 3h3oB1 ARG 318 H 0.00 0.20 -0.60 -0.55 8.46 7.51 3h3oB1 ARG 318 HA -0.05 0.14 0.59 -0.75 4.34 4.26 3h3oB1 ARG 318 HB2 0.01 -0.08 -0.16 -0.04 1.90 1.62 3h3oB1 ARG 318 HB3 0.01 0.04 0.08 -0.04 1.80 1.89 3h3oB1 ARG 318 HG2 -0.02 0.08 -0.29 -0.04 1.67 1.40 3h3oB1 ARG 318 HG3 -0.01 0.10 -0.34 -0.04 1.67 1.38 3h3oB1 ARG 318 HD2 0.00 0.08 -0.02 -0.04 3.22 3.24 3h3oB1 ARG 318 HD3 0.01 -0.25 -0.08 -0.04 3.22 2.86 3h3oB1 ASP 319 H -0.03 0.47 0.08 -0.55 8.40 8.37 3h3oB1 ASP 319 HA -0.05 0.21 0.78 -0.75 4.63 4.82 3h3oB1 ASP 319 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.76 3h3oB1 ASP 319 HB3 -0.02 0.01 0.06 -0.04 2.70 2.71 3h3oB1 GLY 320 H -0.24 0.38 0.13 -0.55 8.43 8.16 3h3oB1 GLY 320 HA2 -0.15 0.11 0.55 -0.51 4.01 4.01 3h3oB1 GLY 320 HA3 -0.55 -0.03 0.38 -0.51 4.01 3.30 3h3oB1 LEU 321 H -0.80 0.23 0.08 -0.55 8.37 7.33 3h3oB1 LEU 321 HA -0.31 0.16 0.53 -0.75 4.35 3.97 3h3oB1 LEU 321 HB2 -0.49 -0.06 0.05 -0.04 1.64 1.10 3h3oB1 LEU 321 HB3 -0.34 0.03 0.04 -0.04 1.64 1.32 3h3oB1 LEU 321 HG -1.63 -0.04 -0.05 -0.04 1.64 -0.12 3h3oB1 LEU 321 HD13 -0.35 -0.01 -0.05 -0.04 0.93 0.48 3h3oB1 LEU 321 HD23 -0.24 0.02 -0.08 -0.04 0.89 0.56 3h3oB1 ARG 322 H -0.25 -0.02 -0.67 -0.55 8.46 6.96 3h3oB1 ARG 322 HA -0.11 0.31 0.21 -0.75 4.34 4.00 3h3oB1 ARG 322 HB2 -0.11 0.11 -0.38 -0.04 1.90 1.48 3h3oB1 ARG 322 HB3 -0.08 -0.07 0.16 -0.04 1.80 1.76 3h3oB1 ARG 322 HG2 -0.07 0.05 0.02 -0.04 1.67 1.63 3h3oB1 ARG 322 HG3 -0.11 0.09 -0.33 -0.04 1.67 1.28 3h3oB1 ARG 322 HD2 -0.06 -0.06 -0.04 -0.04 3.22 3.02 3h3oB1 ARG 322 HD3 -0.05 -0.06 -0.01 -0.04 3.22 3.06 3h3oB1 MET 323 H -0.16 0.46 -0.08 -0.55 8.47 8.13 3h3oB1 MET 323 HA -0.10 0.13 0.48 -0.75 4.52 4.28 3h3oB1 MET 323 HB2 -0.17 -0.01 -0.05 -0.04 2.15 1.89 3h3oB1 MET 323 HB3 -0.07 -0.05 -0.00 -0.04 2.03 1.87 3h3oB1 MET 323 HG2 -0.02 -0.07 -0.06 -0.04 2.63 2.44 3h3oB1 MET 323 HG3 -0.10 0.03 0.04 -0.04 2.56 2.49 3h3oB1 MET 323 HE3 -0.46 0.02 -0.05 -0.04 2.10 1.57 3h3oB1 ILE 324 H -0.06 0.31 -0.11 -0.55 8.25 7.83 3h3oB1 ILE 324 HA -0.02 0.18 0.81 -0.75 4.18 4.39 3h3oB1 ILE 324 HB -0.00 -0.07 -0.06 -0.04 1.89 1.72 3h3oB1 ILE 324 HG12 -0.02 0.02 -0.47 -0.04 1.49 0.98 3h3oB1 ILE 324 HG13 -0.01 -0.01 -0.46 -0.04 1.21 0.69 3h3oB1 ILE 324 HG23 0.00 -0.01 -0.29 -0.04 0.93 0.59 3h3oB1 ILE 324 HD13 0.03 0.05 -0.16 -0.04 0.88 0.75 3h3oB1 GLU 325 H -0.01 0.08 0.09 -0.55 8.60 8.21 3h3oB1 GLU 325 HA -0.02 0.20 0.49 -0.75 4.29 4.21 3h3oB1 GLU 325 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 3h3oB1 GLU 325 HB3 -0.01 -0.09 0.09 -0.04 1.99 1.93 3h3oB1 GLU 325 HG2 -0.01 -0.02 -0.09 -0.04 2.34 2.18 3h3oB1 GLU 325 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 3h3oB1 THR 326 H -0.00 0.11 0.04 -0.55 8.28 7.87 3h3oB1 THR 326 HA 0.00 0.25 0.61 -0.75 4.39 4.49 3h3oB1 THR 326 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 3h3oB1 THR 326 HG23 -0.00 0.04 -0.17 -0.04 1.22 1.05 3h3oB1 SER 327 H 0.02 0.20 0.08 -0.55 8.46 8.21 3h3oB1 SER 327 HA 0.03 0.11 0.33 -0.75 4.49 4.20 3h3oB1 SER 327 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 3h3oB1 SER 327 HB3 0.04 -0.02 -0.04 -0.04 3.93 3.87 3h3oB1 PRO 328 HA 0.01 0.08 0.39 -0.51 4.44 4.41 3h3oB1 PRO 328 HB2 0.00 0.08 -0.03 -0.04 2.28 2.30 3h3oB1 PRO 328 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 3h3oB1 PRO 328 HG2 0.00 0.01 -0.07 -0.04 2.03 1.94 3h3oB1 PRO 328 HG3 0.01 0.12 0.01 -0.04 2.03 2.13 3h3oB1 PRO 328 HD2 0.01 -0.04 -0.04 -0.04 3.68 3.56 3h3oB1 PRO 328 HD3 0.01 0.15 0.11 -0.04 3.65 3.88 3h3oB1 GLN 329 H 0.00 0.16 -0.60 -0.55 8.47 7.48 3h3oB1 GLN 329 HA -0.00 0.04 0.34 -0.75 4.36 3.99 3h3oB1 GLN 329 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.15 3h3oB1 GLN 329 HB3 0.00 0.28 0.07 -0.04 2.02 2.34 3h3oB1 GLN 329 HG2 -0.00 -0.00 -0.07 -0.04 2.40 2.29 3h3oB1 GLN 329 HG3 -0.00 0.02 0.09 -0.04 2.39 2.46 3h3oB1 GLN 329 HE21 -0.01 0.07 0.09 -0.04 6.97 7.08 3h3oB1 GLN 329 HE22 -0.01 0.09 0.04 -0.04 7.69 7.77 3h3oB1 SER 330 H 0.01 0.59 -0.40 -0.55 8.46 8.11 3h3oB1 SER 330 HA 0.00 0.01 0.38 -0.75 4.49 4.13 3h3oB1 SER 330 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 3h3oB1 SER 330 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 3h3oB1 GLU 331 H -0.01 0.54 -0.24 -0.55 8.60 8.35 3h3oB1 GLU 331 HA -0.03 0.06 0.45 -0.75 4.29 4.01 3h3oB1 GLU 331 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 3h3oB1 GLU 331 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 3h3oB1 GLU 331 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 3h3oB1 GLU 331 HG3 -0.01 0.11 0.10 -0.04 2.34 2.50 3h3oB1 GLU 332 H -0.01 0.21 -0.06 -0.55 8.60 8.20 3h3oB1 GLU 332 HA -0.01 0.09 0.42 -0.75 4.29 4.03 3h3oB1 GLU 332 HB2 -0.01 0.03 0.06 -0.04 2.09 2.14 3h3oB1 GLU 332 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 3h3oB1 GLU 332 HG2 -0.01 0.22 0.20 -0.04 2.34 2.72 3h3oB1 GLU 332 HG3 -0.01 0.01 -0.09 -0.04 2.34 2.21 3h3oB1 LEU 333 H -0.01 0.33 -0.24 -0.55 8.37 7.90 3h3oB1 LEU 333 HA -0.01 0.07 0.44 -0.75 4.35 4.10 3h3oB1 LEU 333 HB2 -0.00 0.05 0.11 -0.04 1.64 1.76 3h3oB1 LEU 333 HB3 0.00 -0.06 -0.06 -0.04 1.64 1.48 3h3oB1 LEU 333 HG -0.00 0.03 0.01 -0.04 1.64 1.63 3h3oB1 LEU 333 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.80 3h3oB1 LEU 333 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 3h3oB1 ALA 334 H -0.02 0.52 -0.07 -0.55 8.40 8.28 3h3oB1 ALA 334 HA -0.04 0.05 0.41 -0.75 4.34 4.01 3h3oB1 ALA 334 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 3h3oB1 ALA 335 H -0.03 0.22 -0.69 -0.55 8.40 7.35 3h3oB1 ALA 335 HA -0.03 0.03 0.48 -0.75 4.34 4.06 3h3oB1 ALA 335 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 3h3oB1 LYS 336 H -0.02 0.36 -0.08 -0.55 8.42 8.13 3h3oB1 LYS 336 HA -0.01 0.15 0.58 -0.75 4.32 4.28 3h3oB1 LYS 336 HB2 -0.01 0.02 0.17 -0.04 1.87 2.01 3h3oB1 LYS 336 HB3 -0.01 -0.08 0.20 -0.04 1.79 1.86 3h3oB1 LYS 336 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 3h3oB1 LYS 336 HG3 -0.01 0.06 0.04 -0.04 1.46 1.50 3h3oB1 LYS 336 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 3h3oB1 LYS 336 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 3h3oB1 LYS 336 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 3h3oB1 LYS 336 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 3h3oB1 ALA 337 H -0.02 0.29 -0.76 -0.55 8.40 7.36 3h3oB1 ALA 337 HA -0.01 -0.13 0.42 -0.75 4.34 3.87 3h3oB1 ALA 337 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 3h3oB1 LYS 338 H -0.01 0.01 0.08 -0.55 8.42 7.95 3h3oB1 LYS 338 HA -0.01 0.28 0.83 -0.75 4.32 4.68 3h3oB1 LYS 338 HB2 -0.00 -0.05 0.17 -0.04 1.87 1.94 3h3oB1 LYS 338 HB3 -0.00 0.02 0.14 -0.04 1.79 1.91 3h3oB1 LYS 338 HG2 -0.01 0.13 -0.33 -0.04 1.46 1.21 3h3oB1 LYS 338 HG3 -0.01 0.05 -0.17 -0.04 1.46 1.30 3h3oB1 LYS 338 HD2 -0.00 -0.06 0.02 -0.04 1.69 1.61 3h3oB1 LYS 338 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 3h3oB1 LYS 338 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.97 3h3oB1 LYS 338 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 3h3oB1 GLY 339 H -0.01 0.13 -0.04 -0.55 8.43 7.96 3h3oB1 GLY 339 HA2 0.00 0.28 0.92 -0.51 4.01 4.70 3h3oB1 GLY 339 HA3 -0.00 -0.08 0.32 -0.51 4.01 3.73 3h3oB1 ASP 340 H 0.01 0.15 0.12 -0.55 8.40 8.13 3h3oB1 ASP 340 HA 0.01 0.13 0.29 -0.75 4.63 4.32 3h3oB1 ASP 340 HB2 0.01 -0.07 -0.07 -0.04 2.71 2.54 3h3oB1 ASP 340 HB3 0.03 0.08 0.04 -0.04 2.70 2.81 3h3oB1 ASN 341 H -0.02 -0.16 -0.75 -0.55 8.53 7.05 3h3oB1 ASN 341 HA -0.07 -0.06 0.22 -0.75 4.76 4.10 3h3oB1 ASN 341 HB2 -0.02 0.08 -0.22 -0.04 2.88 2.68 3h3oB1 ASN 341 HB3 0.01 0.18 0.31 -0.04 2.79 3.25 3h3oB1 ASN 341 HD21 -0.26 -0.02 -0.01 -0.04 7.03 6.70 3h3oB1 ASN 341 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.70 3h3oB1 GLU 342 H -0.05 -0.05 -0.10 -0.55 8.60 7.85 3h3oB1 GLU 342 HA -0.20 0.29 0.74 -0.75 4.29 4.37 3h3oB1 GLU 342 HB2 0.02 -0.13 -0.10 -0.04 2.09 1.84 3h3oB1 GLU 342 HB3 0.06 0.01 0.10 -0.04 1.99 2.13 3h3oB1 GLU 342 HG2 0.15 0.03 -0.02 -0.04 2.34 2.45 3h3oB1 GLU 342 HG3 0.06 0.15 -0.27 -0.04 2.34 2.24 3h3oB1 VAL 343 H -0.18 0.01 -0.10 -0.55 8.24 7.43 3h3oB1 VAL 343 HA 0.01 0.28 0.79 -0.75 4.13 4.46 3h3oB1 VAL 343 HB -0.07 -0.02 0.01 -0.04 2.12 2.00 3h3oB1 VAL 343 HG13 0.05 0.01 -0.23 -0.04 0.97 0.75 3h3oB1 VAL 343 HG23 0.03 -0.03 -0.11 -0.04 0.95 0.80 3h3oB1 TYR 344 H 0.23 0.56 0.19 -0.55 8.29 8.71 3h3oB1 TYR 344 HA 0.17 0.19 0.91 -0.75 4.56 5.08 3h3oB1 TYR 344 HB2 0.14 -0.06 -0.00 -0.04 3.06 3.10 3h3oB1 TYR 344 HB3 0.17 0.02 -0.14 -0.04 2.98 2.98 3h3oB1 TYR 344 HD2 0.11 -0.01 -0.19 -0.04 7.15 7.03 3h3oB1 TYR 344 HE2 -0.09 0.03 -0.11 -0.04 6.85 6.64 3h3oB1 VAL 345 H 0.25 0.32 0.04 -0.55 8.24 8.29 3h3oB1 VAL 345 HA 0.09 0.22 1.05 -0.75 4.13 4.74 3h3oB1 VAL 345 HB -0.02 0.08 -0.13 -0.04 2.12 2.01 3h3oB1 VAL 345 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 3h3oB1 VAL 345 HG23 -0.37 -0.00 -0.19 -0.04 0.95 0.34 3h3oB1 VAL 346 H 0.11 0.63 0.15 -0.55 8.24 8.58 3h3oB1 VAL 346 HA 0.21 0.16 0.73 -0.75 4.13 4.48 3h3oB1 VAL 346 HB -0.01 0.00 0.20 -0.04 2.12 2.28 3h3oB1 VAL 346 HG13 -0.20 -0.01 -0.09 -0.04 0.97 0.63 3h3oB1 VAL 346 HG23 -0.25 0.02 -0.25 -0.04 0.95 0.43 3h3oB1 PRO 347 HA -0.68 0.07 0.45 -0.51 4.44 3.77 3h3oB1 PRO 347 HB2 -0.64 -0.10 0.18 -0.04 2.28 1.68 3h3oB1 PRO 347 HB3 -0.35 0.04 0.05 -0.04 2.02 1.72 3h3oB1 PRO 347 HG2 -0.11 0.01 0.01 -0.04 2.03 1.90 3h3oB1 PRO 347 HG3 -0.06 0.06 0.05 -0.04 2.03 2.04 3h3oB1 PRO 347 HD2 0.16 0.09 0.16 -0.04 3.68 4.04 3h3oB1 PRO 347 HD3 0.08 0.49 0.09 -0.04 3.65 4.27 3h3oB1 ALA 348 H -0.18 0.57 -0.31 -0.55 8.40 7.94 3h3oB1 ALA 348 HA -0.08 0.15 0.40 -0.75 4.34 4.05 3h3oB1 ALA 348 HB3 -0.05 0.03 -0.34 -0.04 1.41 1.02 3h3oB1 PHE 349 H -0.51 0.34 -0.62 -0.55 8.34 6.99 3h3oB1 PHE 349 HA -0.15 -0.05 0.32 -0.75 4.62 3.98 3h3oB1 PHE 349 HB2 -0.13 -0.04 0.05 -0.04 3.15 2.99 3h3oB1 PHE 349 HB3 -0.18 0.03 -0.01 -0.04 3.06 2.85 3h3oB1 PHE 349 HD2 -0.27 -0.03 -0.03 -0.04 7.28 6.92 3h3oB1 PHE 349 HE2 -0.64 -0.00 -0.03 -0.04 7.38 6.67 3h3oB1 PHE 349 HZ -1.72 0.00 -0.02 -0.04 7.32 5.54 3h3oB1 THR 350 H 0.06 0.03 -0.30 -0.55 8.28 7.52 3h3oB1 THR 350 HA 0.02 0.26 0.96 -0.75 4.39 4.86 3h3oB1 THR 350 HB -0.08 0.06 0.19 -0.04 4.32 4.46 3h3oB1 THR 350 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 3h3oB1 GLY 351 H 0.02 0.58 -0.27 -0.55 8.43 8.22 3h3oB1 GLY 351 HA2 0.03 0.20 0.32 -0.51 4.01 4.04 3h3oB1 GLY 351 HA3 0.02 0.14 0.82 -0.51 4.01 4.49 3h3oB1 LEU 352 H 0.06 0.64 0.27 -0.55 8.37 8.79 3h3oB1 LEU 352 HA 0.05 0.05 0.80 -0.75 4.35 4.49 3h3oB1 LEU 352 HB2 0.02 -0.05 0.18 -0.04 1.64 1.75 3h3oB1 LEU 352 HB3 0.06 0.05 -0.01 -0.04 1.64 1.71 3h3oB1 LEU 352 HG -0.07 0.02 -0.12 -0.04 1.64 1.42 3h3oB1 LEU 352 HD13 -0.40 0.02 -0.04 -0.04 0.93 0.47 3h3oB1 LEU 352 HD23 -0.07 0.00 -0.08 -0.04 0.89 0.70 3h3oB1 GLY 353 H -0.09 0.08 0.13 -0.55 8.43 8.01 3h3oB1 GLY 353 HA2 -0.65 0.13 0.57 -0.51 4.01 3.56 3h3oB1 GLY 353 HA3 -0.95 0.03 0.48 -0.51 4.01 3.06 3h3oB1 ALA 354 H -0.92 0.45 0.29 -0.55 8.40 7.67 3h3oB1 ALA 354 HA -0.65 0.11 0.45 -0.75 4.34 3.50 3h3oB1 ALA 354 HB3 -0.05 0.01 0.13 -0.04 1.41 1.46 3h3oB1 PRO 355 HA 0.04 0.20 0.42 -0.51 4.44 4.60 3h3oB1 PRO 355 HB2 -0.02 0.04 0.17 -0.04 2.28 2.43 3h3oB1 PRO 355 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 3h3oB1 PRO 355 HG2 -0.55 0.02 -0.13 -0.04 2.03 1.33 3h3oB1 PRO 355 HG3 -0.20 0.13 -0.05 -0.04 2.03 1.87 3h3oB1 PRO 355 HD2 -0.93 0.03 0.25 -0.04 3.68 2.99 3h3oB1 PRO 355 HD3 -0.22 0.07 -0.16 -0.04 3.65 3.30 3h3oB1 TYR 356 H -0.31 0.34 -0.00 -0.55 8.29 7.77 3h3oB1 TYR 356 HA 0.08 0.15 0.62 -0.75 4.56 4.65 3h3oB1 TYR 356 HB2 -0.07 -0.05 -0.01 -0.04 3.06 2.88 3h3oB1 TYR 356 HB3 -0.00 -0.02 -0.05 -0.04 2.98 2.86 3h3oB1 TYR 356 HD2 -0.04 0.02 -0.12 -0.04 7.15 6.97 3h3oB1 TYR 356 HE2 0.05 -0.00 -0.05 -0.04 6.85 6.80 3h3oB1 TRP 357 H -0.27 0.53 -0.10 -0.55 7.97 7.58 3h3oB1 TRP 357 HA 0.20 0.10 0.32 -0.75 4.62 4.49 3h3oB1 TRP 357 HB2 0.11 0.22 -0.14 -0.04 3.23 3.38 3h3oB1 TRP 357 HB3 0.14 -0.08 0.11 -0.04 3.23 3.36 3h3oB1 TRP 357 HD1 0.06 0.18 -0.44 -0.04 7.22 6.97 3h3oB1 TRP 357 HE1 0.07 0.42 -0.06 -0.04 10.20 10.59 3h3oB1 TRP 357 HE3 0.24 0.04 -0.06 -0.04 7.59 7.77 3h3oB1 TRP 357 HZ2 0.16 -0.03 -0.04 -0.04 7.44 7.49 3h3oB1 TRP 357 HZ3 0.41 -0.05 -0.07 -0.04 7.13 7.39 3h3oB1 TRP 357 HH2 0.35 -0.08 -0.04 -0.04 7.19 7.38 3h3oB1 ASP 358 H 0.15 0.22 -0.01 -0.55 8.40 8.21 3h3oB1 ASP 358 HA 0.15 0.18 0.83 -0.75 4.63 5.03 3h3oB1 ASP 358 HB2 0.10 0.11 -0.06 -0.04 2.71 2.82 3h3oB1 ASP 358 HB3 0.04 -0.12 0.18 -0.04 2.70 2.76 3h3oB1 SER 359 H 0.13 0.25 0.10 -0.55 8.46 8.39 3h3oB1 SER 359 HA 0.08 0.14 0.55 -0.75 4.49 4.51 3h3oB1 SER 359 HB2 0.13 -0.01 0.06 -0.04 3.95 4.09 3h3oB1 SER 359 HB3 0.09 0.01 0.11 -0.04 3.93 4.10 3h3oB1 GLU 360 H 0.05 0.03 -0.08 -0.55 8.60 8.05 3h3oB1 GLU 360 HA 0.02 0.21 0.65 -0.75 4.29 4.42 3h3oB1 GLU 360 HB2 0.02 -0.08 0.07 -0.04 2.09 2.05 3h3oB1 GLU 360 HB3 0.00 0.07 -0.04 -0.04 1.99 1.97 3h3oB1 GLU 360 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.27 3h3oB1 GLU 360 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 3h3oB1 ALA 361 H 0.03 -0.03 -0.40 -0.55 8.40 7.46 3h3oB1 ALA 361 HA 0.04 0.23 0.48 -0.75 4.34 4.34 3h3oB1 ALA 361 HB3 -0.00 -0.03 -0.02 -0.04 1.41 1.32 3h3oB1 ARG 362 H 0.10 0.27 0.20 -0.55 8.46 8.47 3h3oB1 ARG 362 HA 0.05 0.34 0.81 -0.75 4.34 4.79 3h3oB1 ARG 362 HB2 0.18 0.03 0.06 -0.04 1.90 2.13 3h3oB1 ARG 362 HB3 0.10 -0.11 0.11 -0.04 1.80 1.86 3h3oB1 ARG 362 HG2 0.08 0.14 -0.39 -0.04 1.67 1.46 3h3oB1 ARG 362 HG3 0.11 -0.07 -0.03 -0.04 1.67 1.64 3h3oB1 ARG 362 HD2 0.06 -0.12 0.11 -0.04 3.22 3.22 3h3oB1 ARG 362 HD3 0.06 0.19 0.12 -0.04 3.22 3.55 3h3oB1 GLY 363 H 0.08 0.11 -0.06 -0.55 8.43 8.02 3h3oB1 GLY 363 HA2 -0.11 0.00 0.43 -0.51 4.01 3.83 3h3oB1 GLY 363 HA3 0.01 -0.06 0.24 -0.51 4.01 3.69 3h3oB1 ALA 364 H -0.05 0.43 0.32 -0.55 8.40 8.54 3h3oB1 ALA 364 HA -0.14 0.10 0.65 -0.75 4.34 4.20 3h3oB1 ALA 364 HB3 -0.10 0.05 -0.01 -0.04 1.41 1.31 3h3oB1 VAL 365 H -0.41 0.30 0.22 -0.55 8.24 7.80 3h3oB1 VAL 365 HA 0.04 0.29 1.02 -0.75 4.13 4.73 3h3oB1 VAL 365 HB 0.02 -0.01 0.02 -0.04 2.12 2.11 3h3oB1 VAL 365 HG13 0.20 0.00 -0.10 -0.04 0.97 1.03 3h3oB1 VAL 365 HG23 0.21 -0.02 -0.22 -0.04 0.95 0.87 3h3oB1 PHE 366 H 0.25 0.58 0.35 -0.55 8.34 8.96 3h3oB1 PHE 366 HA 0.04 0.15 0.85 -0.75 4.62 4.90 3h3oB1 PHE 366 HB2 0.10 -0.01 -0.00 -0.04 3.15 3.20 3h3oB1 PHE 366 HB3 0.03 -0.01 0.10 -0.04 3.06 3.14 3h3oB1 PHE 366 HD2 -0.03 -0.00 -0.11 -0.04 7.28 7.09 3h3oB1 PHE 366 HE2 -0.10 -0.00 -0.13 -0.04 7.38 7.10 3h3oB1 PHE 366 HZ -0.10 0.03 -0.21 -0.04 7.32 6.99 3h3oB1 GLY 367 H 0.21 0.19 0.17 -0.55 8.43 8.46 3h3oB1 GLY 367 HA2 0.13 0.05 0.33 -0.51 4.01 4.01 3h3oB1 GLY 367 HA3 0.16 0.29 0.61 -0.51 4.01 4.56 3h3oB1 LEU 368 H 0.08 0.04 -0.18 -0.55 8.37 7.76 3h3oB1 LEU 368 HA 0.07 0.02 0.47 -0.75 4.35 4.15 3h3oB1 LEU 368 HB2 0.04 0.01 0.02 -0.04 1.64 1.66 3h3oB1 LEU 368 HB3 0.04 0.07 -0.03 -0.04 1.64 1.68 3h3oB1 LEU 368 HG 0.09 -0.07 -0.23 -0.04 1.64 1.40 3h3oB1 LEU 368 HD13 0.06 0.02 -0.10 -0.04 0.93 0.87 3h3oB1 LEU 368 HD23 0.20 0.01 -0.13 -0.04 0.89 0.93 3h3oB1 THR 369 H 0.04 0.15 0.25 -0.55 8.28 8.17 3h3oB1 THR 369 HA 0.02 0.22 0.69 -0.75 4.39 4.58 3h3oB1 THR 369 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 3h3oB1 THR 369 HG23 0.03 0.08 -0.20 -0.04 1.22 1.09 3h3oB1 ARG 370 H 0.01 0.19 0.14 -0.55 8.46 8.25 3h3oB1 ARG 370 HA -0.00 0.14 0.40 -0.75 4.34 4.13 3h3oB1 ARG 370 HB2 -0.00 0.06 0.10 -0.04 1.90 2.01 3h3oB1 ARG 370 HB3 0.00 0.01 0.13 -0.04 1.80 1.90 3h3oB1 ARG 370 HG2 0.00 -0.01 0.05 -0.04 1.67 1.67 3h3oB1 ARG 370 HG3 0.00 0.01 -0.20 -0.04 1.67 1.45 3h3oB1 ARG 370 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 3h3oB1 ARG 370 HD3 0.00 0.01 -0.03 -0.04 3.22 3.15 3h3oB1 GLY 371 H 0.01 -0.01 -0.30 -0.55 8.43 7.59 3h3oB1 GLY 371 HA2 0.00 0.16 0.47 -0.51 4.01 4.13 3h3oB1 GLY 371 HA3 0.01 -0.02 0.25 -0.51 4.01 3.74 3h3oB1 THR 372 H 0.02 0.30 -0.36 -0.55 8.28 7.69 3h3oB1 THR 372 HA 0.03 -0.11 0.40 -0.75 4.39 3.96 3h3oB1 THR 372 HB 0.04 0.15 0.13 -0.04 4.32 4.60 3h3oB1 THR 372 HG23 0.12 -0.00 -0.18 -0.04 1.22 1.12 3h3oB1 THR 373 H 0.03 -0.04 0.23 -0.55 8.28 7.95 3h3oB1 THR 373 HA 0.00 0.33 0.82 -0.75 4.39 4.79 3h3oB1 THR 373 HB 0.00 -0.05 0.20 -0.04 4.32 4.43 3h3oB1 THR 373 HG23 0.00 0.11 0.02 -0.04 1.22 1.32 3h3oB1 LYS 374 H -0.00 0.25 0.16 -0.55 8.42 8.28 3h3oB1 LYS 374 HA 0.03 0.13 0.41 -0.75 4.32 4.13 3h3oB1 LYS 374 HB2 -0.03 0.09 0.15 -0.04 1.87 2.05 3h3oB1 LYS 374 HB3 -0.00 -0.03 0.13 -0.04 1.79 1.85 3h3oB1 LYS 374 HG2 0.03 -0.12 -0.08 -0.04 1.46 1.25 3h3oB1 LYS 374 HG3 -0.03 0.08 0.05 -0.04 1.46 1.51 3h3oB1 LYS 374 HD2 -0.01 -0.09 -0.04 -0.04 1.69 1.52 3h3oB1 LYS 374 HD3 -0.01 0.18 0.02 -0.04 1.68 1.82 3h3oB1 LYS 374 HE2 -0.03 -0.07 0.05 -0.04 2.99 2.90 3h3oB1 LYS 374 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.94 3h3oB1 GLU 375 H 0.02 0.15 -0.08 -0.55 8.60 8.14 3h3oB1 GLU 375 HA 0.02 0.03 0.22 -0.75 4.29 3.81 3h3oB1 GLU 375 HB2 0.00 -0.09 -0.05 -0.04 2.09 1.92 3h3oB1 GLU 375 HB3 -0.01 0.25 -0.18 -0.04 1.99 2.01 3h3oB1 GLU 375 HG2 -0.00 0.17 -0.08 -0.04 2.34 2.39 3h3oB1 GLU 375 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.28 3h3oB1 ASP 376 H 0.04 0.05 -0.41 -0.55 8.40 7.53 3h3oB1 ASP 376 HA -0.01 0.09 0.43 -0.75 4.63 4.38 3h3oB1 ASP 376 HB2 0.06 0.12 0.14 -0.04 2.71 2.98 3h3oB1 ASP 376 HB3 0.03 0.02 -0.02 -0.04 2.70 2.68 3h3oB1 PHE 377 H 0.19 0.41 -0.26 -0.55 8.34 8.12 3h3oB1 PHE 377 HA 0.02 0.04 0.36 -0.75 4.62 4.29 3h3oB1 PHE 377 HB2 0.00 0.09 0.05 -0.04 3.15 3.26 3h3oB1 PHE 377 HB3 -0.00 0.09 0.08 -0.04 3.06 3.19 3h3oB1 PHE 377 HD2 0.03 -0.01 -0.15 -0.04 7.28 7.11 3h3oB1 PHE 377 HE2 0.11 -0.01 -0.10 -0.04 7.38 7.34 3h3oB1 PHE 377 HZ 0.21 0.01 -0.10 -0.04 7.32 7.40 3h3oB1 VAL 378 H 0.12 0.58 -0.07 -0.55 8.24 8.33 3h3oB1 VAL 378 HA 0.05 0.03 0.42 -0.75 4.13 3.88 3h3oB1 VAL 378 HB 0.02 0.06 0.05 -0.04 2.12 2.21 3h3oB1 VAL 378 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 3h3oB1 VAL 378 HG23 0.08 0.05 -0.03 -0.04 0.95 1.01 3h3oB1 ARG 379 H -0.03 0.51 -0.17 -0.55 8.46 8.22 3h3oB1 ARG 379 HA -0.11 -0.01 0.43 -0.75 4.34 3.90 3h3oB1 ARG 379 HB2 -0.08 0.06 0.22 -0.04 1.90 2.06 3h3oB1 ARG 379 HB3 -0.09 0.07 0.15 -0.04 1.80 1.89 3h3oB1 ARG 379 HG2 -0.23 -0.01 -0.24 -0.04 1.67 1.16 3h3oB1 ARG 379 HG3 -0.22 -0.07 0.05 -0.04 1.67 1.40 3h3oB1 ARG 379 HD2 -0.19 -0.00 -0.01 -0.04 3.22 2.98 3h3oB1 ARG 379 HD3 -0.11 0.25 0.08 -0.04 3.22 3.40 3h3oB1 ALA 380 H -0.11 0.40 -0.35 -0.55 8.40 7.79 3h3oB1 ALA 380 HA -0.11 0.07 0.42 -0.75 4.34 3.97 3h3oB1 ALA 380 HB3 -0.14 0.01 -0.04 -0.04 1.41 1.20 3h3oB1 THR 381 H -0.13 0.37 -0.34 -0.55 8.28 7.62 3h3oB1 THR 381 HA -0.04 0.06 0.47 -0.75 4.39 4.13 3h3oB1 THR 381 HB -0.00 0.12 0.14 -0.04 4.32 4.54 3h3oB1 THR 381 HG23 0.10 -0.03 -0.12 -0.04 1.22 1.13 3h3oB1 LEU 382 H -0.07 0.51 -0.07 -0.55 8.37 8.20 3h3oB1 LEU 382 HA -0.05 -0.02 0.44 -0.75 4.35 3.97 3h3oB1 LEU 382 HB2 -0.13 0.16 0.15 -0.04 1.64 1.78 3h3oB1 LEU 382 HB3 -0.12 -0.06 -0.01 -0.04 1.64 1.41 3h3oB1 LEU 382 HG -0.04 0.14 0.01 -0.04 1.64 1.71 3h3oB1 LEU 382 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.71 3h3oB1 LEU 382 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.76 3h3oB1 GLN 383 H -0.17 0.55 -0.17 -0.55 8.47 8.13 3h3oB1 GLN 383 HA -0.20 0.01 0.46 -0.75 4.36 3.88 3h3oB1 GLN 383 HB2 -0.22 0.10 0.04 -0.04 2.15 2.03 3h3oB1 GLN 383 HB3 -0.62 -0.05 0.09 -0.04 2.02 1.40 3h3oB1 GLN 383 HG2 -0.84 -0.09 -0.00 -0.04 2.40 1.42 3h3oB1 GLN 383 HG3 -0.39 0.51 0.15 -0.04 2.39 2.62 3h3oB1 GLN 383 HE21 -0.33 0.00 -0.05 -0.04 6.97 6.55 3h3oB1 GLN 383 HE22 -0.26 0.04 -0.04 -0.04 7.69 7.39 3h3oB1 ALA 384 H -0.03 0.34 -0.62 -0.55 8.40 7.54 3h3oB1 ALA 384 HA -0.03 0.03 0.43 -0.75 4.34 4.02 3h3oB1 ALA 384 HB3 0.10 0.05 0.22 -0.04 1.41 1.74 3h3oB1 VAL 385 H -0.05 0.28 -0.14 -0.55 8.24 7.79 3h3oB1 VAL 385 HA -0.04 0.06 0.41 -0.75 4.13 3.81 3h3oB1 VAL 385 HB 0.02 -0.00 0.12 -0.04 2.12 2.22 3h3oB1 VAL 385 HG13 -0.01 0.08 -0.01 -0.04 0.97 0.99 3h3oB1 VAL 385 HG23 0.12 -0.02 -0.06 -0.04 0.95 0.95 3h3oB1 ALA 386 H -0.11 0.19 -0.35 -0.55 8.40 7.58 3h3oB1 ALA 386 HA -0.06 0.02 0.36 -0.75 4.34 3.90 3h3oB1 ALA 386 HB3 -0.12 0.05 0.02 -0.04 1.41 1.32 3h3oB1 TYR 387 H -0.39 0.49 -0.10 -0.55 8.29 7.74 3h3oB1 TYR 387 HA -0.32 0.07 0.38 -0.75 4.56 3.94 3h3oB1 TYR 387 HB2 -1.92 0.11 0.15 -0.04 3.06 1.35 3h3oB1 TYR 387 HB3 -2.44 -0.02 -0.05 -0.04 2.98 0.42 3h3oB1 TYR 387 HD2 -0.20 0.01 -0.06 -0.04 7.15 6.86 3h3oB1 TYR 387 HE2 0.23 -0.03 -0.14 -0.04 6.85 6.87 3h3oB1 GLN 388 H -0.33 0.48 -0.11 -0.55 8.47 7.95 3h3oB1 GLN 388 HA 0.26 0.06 0.47 -0.75 4.36 4.39 3h3oB1 GLN 388 HB2 0.12 0.09 0.13 -0.04 2.15 2.46 3h3oB1 GLN 388 HB3 0.02 -0.01 0.01 -0.04 2.02 2.00 3h3oB1 GLN 388 HG2 0.19 0.08 0.08 -0.04 2.40 2.71 3h3oB1 GLN 388 HG3 0.61 -0.01 0.03 -0.04 2.39 2.98 3h3oB1 GLN 388 HE21 -0.11 -0.33 0.02 -0.04 6.97 6.51 3h3oB1 GLN 388 HE22 -0.02 0.69 -0.02 -0.04 7.69 8.30 3h3oB1 SER 389 H -0.07 0.60 -0.19 -0.55 8.46 8.26 3h3oB1 SER 389 HA -0.05 -0.03 0.39 -0.75 4.49 4.05 3h3oB1 SER 389 HB2 -0.04 0.17 0.10 -0.04 3.95 4.14 3h3oB1 SER 389 HB3 -0.04 -0.06 -0.02 -0.04 3.93 3.77 3h3oB1 LYS 390 H -0.06 0.44 -0.39 -0.55 8.42 7.85 3h3oB1 LYS 390 HA -0.08 0.01 0.36 -0.75 4.32 3.86 3h3oB1 LYS 390 HB2 -0.18 0.01 0.02 -0.04 1.87 1.69 3h3oB1 LYS 390 HB3 -0.07 0.21 0.12 -0.04 1.79 2.02 3h3oB1 LYS 390 HG2 -0.34 -0.06 -0.19 -0.04 1.46 0.83 3h3oB1 LYS 390 HG3 -0.26 0.02 0.01 -0.04 1.46 1.18 3h3oB1 LYS 390 HD2 -0.42 0.07 -0.14 -0.04 1.69 1.16 3h3oB1 LYS 390 HD3 -1.13 -0.07 -0.03 -0.04 1.68 0.40 3h3oB1 LYS 390 HE2 -0.82 -0.04 -0.00 -0.04 2.99 2.08 3h3oB1 LYS 390 HE3 -1.11 -0.08 -0.04 -0.04 2.99 1.71 3h3oB1 ASP 391 H 0.12 0.30 -0.24 -0.55 8.40 8.04 3h3oB1 ASP 391 HA 0.22 0.03 0.39 -0.75 4.63 4.52 3h3oB1 ASP 391 HB2 0.14 0.17 0.18 -0.04 2.71 3.16 3h3oB1 ASP 391 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.64 3h3oB1 VAL 392 H 0.01 0.47 -0.29 -0.55 8.24 7.88 3h3oB1 VAL 392 HA -0.01 0.03 0.38 -0.75 4.13 3.78 3h3oB1 VAL 392 HB -0.03 0.16 0.20 -0.04 2.12 2.41 3h3oB1 VAL 392 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 3h3oB1 VAL 392 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.71 3h3oB1 ILE 393 H -0.02 0.82 0.10 -0.55 8.25 8.61 3h3oB1 ILE 393 HA -0.01 -0.03 0.32 -0.75 4.18 3.71 3h3oB1 ILE 393 HB -0.04 0.06 0.08 -0.04 1.89 1.95 3h3oB1 ILE 393 HG12 -0.03 0.19 0.02 -0.04 1.49 1.62 3h3oB1 ILE 393 HG13 -0.04 -0.00 -0.10 -0.04 1.21 1.03 3h3oB1 ILE 393 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.74 3h3oB1 ILE 393 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 3h3oB1 ASP 394 H -0.00 0.60 -0.36 -0.55 8.40 8.10 3h3oB1 ASP 394 HA -0.00 0.00 0.39 -0.75 4.63 4.27 3h3oB1 ASP 394 HB2 0.05 0.17 0.14 -0.04 2.71 3.03 3h3oB1 ASP 394 HB3 0.05 -0.07 -0.04 -0.04 2.70 2.60 3h3oB1 THR 395 H 0.02 0.41 -0.30 -0.55 8.28 7.86 3h3oB1 THR 395 HA 0.02 -0.01 0.39 -0.75 4.39 4.03 3h3oB1 THR 395 HB 0.02 0.07 0.12 -0.04 4.32 4.49 3h3oB1 THR 395 HG23 0.04 -0.04 -0.07 -0.04 1.22 1.11 3h3oB1 MET 396 H 0.02 0.51 -0.22 -0.55 8.47 8.23 3h3oB1 MET 396 HA 0.03 0.01 0.42 -0.75 4.52 4.23 3h3oB1 MET 396 HB2 0.02 0.16 0.11 -0.04 2.15 2.40 3h3oB1 MET 396 HB3 0.02 -0.05 -0.05 -0.04 2.03 1.92 3h3oB1 MET 396 HG2 0.05 -0.05 -0.10 -0.04 2.63 2.48 3h3oB1 MET 396 HG3 0.03 0.11 -0.12 -0.04 2.56 2.54 3h3oB1 MET 396 HE3 0.05 -0.00 -0.28 -0.04 2.10 1.82 3h3oB1 LYS 397 H 0.01 0.53 -0.10 -0.55 8.42 8.31 3h3oB1 LYS 397 HA 0.01 0.17 0.36 -0.75 4.32 4.10 3h3oB1 LYS 397 HB2 0.01 0.13 0.16 -0.04 1.87 2.12 3h3oB1 LYS 397 HB3 0.01 -0.06 -0.04 -0.04 1.79 1.66 3h3oB1 LYS 397 HG2 0.00 0.04 0.09 -0.04 1.46 1.55 3h3oB1 LYS 397 HG3 -0.00 0.11 0.08 -0.04 1.46 1.61 3h3oB1 LYS 397 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 3h3oB1 LYS 397 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 3h3oB1 LYS 397 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3h3oB1 LYS 397 HE3 -0.00 -0.08 0.01 -0.04 2.99 2.87 3h3oB1 LYS 398 H 0.02 0.51 -0.20 -0.55 8.42 8.19 3h3oB1 LYS 398 HA 0.02 0.01 0.38 -0.75 4.32 3.97 3h3oB1 LYS 398 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 3h3oB1 LYS 398 HB3 0.02 0.11 0.07 -0.04 1.79 1.95 3h3oB1 LYS 398 HG2 0.02 0.00 -0.10 -0.04 1.46 1.34 3h3oB1 LYS 398 HG3 0.02 -0.05 0.07 -0.04 1.46 1.46 3h3oB1 LYS 398 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 3h3oB1 LYS 398 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 3h3oB1 LYS 398 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3h3oB1 LYS 398 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 3h3oB1 ASP 399 H 0.02 0.32 -0.46 -0.55 8.40 7.74 3h3oB1 ASP 399 HA 0.02 0.04 0.68 -0.75 4.63 4.62 3h3oB1 ASP 399 HB2 0.04 0.02 0.19 -0.04 2.71 2.91 3h3oB1 ASP 399 HB3 0.04 0.11 -0.07 -0.04 2.70 2.73 3h3oB1 SER 400 H 0.02 0.75 0.21 -0.55 8.46 8.89 3h3oB1 SER 400 HA 0.02 0.08 0.66 -0.75 4.49 4.49 3h3oB1 SER 400 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 3h3oB1 SER 400 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 3h3oB1 GLY 401 H 0.01 0.48 -0.27 -0.55 8.43 8.11 3h3oB1 GLY 401 HA2 0.01 0.10 0.30 -0.51 4.01 3.91 3h3oB1 GLY 401 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 3h3oB1 ILE 402 H 0.01 -0.09 -1.00 -0.55 8.25 6.63 3h3oB1 ILE 402 HA 0.01 0.02 0.48 -0.75 4.18 3.94 3h3oB1 ILE 402 HB 0.02 -0.05 -0.04 -0.04 1.89 1.77 3h3oB1 ILE 402 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.44 3h3oB1 ILE 402 HG13 0.02 0.21 -0.03 -0.04 1.21 1.37 3h3oB1 ILE 402 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 3h3oB1 ILE 402 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.84 3h3oB1 ASP 403 H 0.01 0.08 0.17 -0.55 8.40 8.11 3h3oB1 ASP 403 HA 0.00 0.12 0.61 -0.75 4.63 4.60 3h3oB1 ASP 403 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 3h3oB1 ASP 403 HB3 0.00 -0.04 0.11 -0.04 2.70 2.72 3h3oB1 ILE 404 H -0.01 0.18 0.06 -0.55 8.25 7.93 3h3oB1 ILE 404 HA -0.00 0.24 1.00 -0.75 4.18 4.66 3h3oB1 ILE 404 HB -0.01 -0.01 0.13 -0.04 1.89 1.96 3h3oB1 ILE 404 HG12 0.00 0.08 -0.18 -0.04 1.49 1.35 3h3oB1 ILE 404 HG13 0.00 0.04 -0.29 -0.04 1.21 0.92 3h3oB1 ILE 404 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 3h3oB1 ILE 404 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 3h3oB1 PRO 405 HA -0.01 0.10 0.57 -0.51 4.44 4.59 3h3oB1 PRO 405 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 3h3oB1 PRO 405 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.04 3h3oB1 PRO 405 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 3h3oB1 PRO 405 HG3 -0.00 0.01 -0.09 -0.04 2.03 1.90 3h3oB1 PRO 405 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 3h3oB1 PRO 405 HD3 -0.00 0.45 -0.37 -0.04 3.65 3.69 3h3oB1 LEU 406 H -0.01 0.19 0.06 -0.55 8.37 8.07 3h3oB1 LEU 406 HA -0.00 0.28 0.92 -0.75 4.35 4.79 3h3oB1 LEU 406 HB2 -0.01 -0.01 -0.13 -0.04 1.64 1.46 3h3oB1 LEU 406 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 3h3oB1 LEU 406 HG 0.00 0.00 -0.20 -0.04 1.64 1.40 3h3oB1 LEU 406 HD13 0.01 0.04 -0.14 -0.04 0.93 0.80 3h3oB1 LEU 406 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 3h3oB1 LEU 407 H 0.01 0.29 0.15 -0.55 8.37 8.27 3h3oB1 LEU 407 HA -0.00 0.23 0.84 -0.75 4.35 4.67 3h3oB1 LEU 407 HB2 -0.01 0.07 -0.18 -0.04 1.64 1.47 3h3oB1 LEU 407 HB3 0.00 0.04 0.07 -0.04 1.64 1.72 3h3oB1 LEU 407 HG 0.02 -0.00 -0.47 -0.04 1.64 1.14 3h3oB1 LEU 407 HD13 -0.02 0.03 -0.22 -0.04 0.93 0.68 3h3oB1 LEU 407 HD23 0.00 -0.03 -0.18 -0.04 0.89 0.65 3h3oB1 LYS 408 H -0.00 0.48 0.35 -0.55 8.42 8.69 3h3oB1 LYS 408 HA 0.03 0.43 0.97 -0.75 4.32 5.00 3h3oB1 LYS 408 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.90 3h3oB1 LYS 408 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.74 3h3oB1 LYS 408 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 3h3oB1 LYS 408 HG3 -0.03 0.02 -0.02 -0.04 1.46 1.39 3h3oB1 LYS 408 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.58 3h3oB1 LYS 408 HD3 -0.03 -0.05 -0.08 -0.04 1.68 1.48 3h3oB1 LYS 408 HE2 -0.07 0.06 -0.05 -0.04 2.99 2.89 3h3oB1 LYS 408 HE3 -0.04 -0.05 -0.07 -0.04 2.99 2.79 3h3oB1 VAL 409 H 0.06 0.58 0.51 -0.55 8.24 8.84 3h3oB1 VAL 409 HA 0.05 0.20 1.09 -0.75 4.13 4.72 3h3oB1 VAL 409 HB 0.37 -0.04 0.09 -0.04 2.12 2.51 3h3oB1 VAL 409 HG13 0.12 0.04 -0.29 -0.04 0.97 0.80 3h3oB1 VAL 409 HG23 0.09 0.01 -0.18 -0.04 0.95 0.82 3h3oB1 ASP 410 H 0.10 0.48 0.43 -0.55 8.40 8.86 3h3oB1 ASP 410 HA 0.09 0.18 0.74 -0.75 4.63 4.87 3h3oB1 ASP 410 HB2 0.05 -0.08 0.21 -0.04 2.71 2.85 3h3oB1 ASP 410 HB3 0.04 0.12 -0.14 -0.04 2.70 2.68 3h3oB1 GLY 411 H 0.08 0.32 0.31 -0.55 8.43 8.59 3h3oB1 GLY 411 HA2 0.09 -0.01 0.45 -0.51 4.01 4.03 3h3oB1 GLY 411 HA3 0.13 0.18 0.97 -0.51 4.01 4.77 3h3oB1 GLY 412 H 0.09 0.13 0.24 -0.55 8.43 8.34 3h3oB1 GLY 412 HA2 0.05 0.10 0.40 -0.51 4.01 4.05 3h3oB1 GLY 412 HA3 0.06 0.03 0.37 -0.51 4.01 3.96 3h3oB1 ALA 413 H 0.08 0.23 -0.04 -0.55 8.40 8.13 3h3oB1 ALA 413 HA -0.02 0.06 0.32 -0.75 4.34 3.94 3h3oB1 ALA 413 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 3h3oB1 ALA 414 H 0.05 0.20 -0.67 -0.55 8.40 7.43 3h3oB1 ALA 414 HA -0.17 0.07 0.27 -0.75 4.34 3.75 3h3oB1 ALA 414 HB3 0.09 0.07 -0.14 -0.04 1.41 1.39 3h3oB1 LYS 415 H -0.00 0.47 -0.46 -0.55 8.42 7.88 3h3oB1 LYS 415 HA 0.03 0.12 0.46 -0.75 4.32 4.18 3h3oB1 LYS 415 HB2 0.02 -0.03 0.16 -0.04 1.87 1.98 3h3oB1 LYS 415 HB3 0.03 -0.03 0.10 -0.04 1.79 1.85 3h3oB1 LYS 415 HG2 0.00 0.26 0.06 -0.04 1.46 1.74 3h3oB1 LYS 415 HG3 0.00 -0.08 -0.19 -0.04 1.46 1.15 3h3oB1 LYS 415 HD2 0.02 -0.04 0.07 -0.04 1.69 1.70 3h3oB1 LYS 415 HD3 0.01 -0.10 -0.02 -0.04 1.68 1.53 3h3oB1 LYS 415 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 3h3oB1 LYS 415 HE3 0.02 0.03 0.04 -0.04 2.99 3.03 3h3oB1 ASN 416 H -0.08 0.41 -0.61 -0.55 8.53 7.70 3h3oB1 ASN 416 HA -0.03 0.11 0.74 -0.75 4.76 4.82 3h3oB1 ASN 416 HB2 -0.07 0.02 0.07 -0.04 2.88 2.87 3h3oB1 ASN 416 HB3 -0.13 0.08 0.21 -0.04 2.79 2.90 3h3oB1 ASN 416 HD21 -0.06 0.04 -0.01 -0.04 7.03 6.96 3h3oB1 ASN 416 HD22 -0.06 0.02 -0.01 -0.04 7.74 7.65 3h3oB1 ASP 417 H 0.01 0.31 0.08 -0.55 8.40 8.25 3h3oB1 ASP 417 HA -0.02 0.13 0.29 -0.75 4.63 4.28 3h3oB1 ASP 417 HB2 0.07 -0.05 0.12 -0.04 2.71 2.81 3h3oB1 ASP 417 HB3 0.21 0.05 -0.00 -0.04 2.70 2.92 3h3oB1 LEU 418 H -0.03 0.11 -0.12 -0.55 8.37 7.79 3h3oB1 LEU 418 HA -0.01 0.12 0.43 -0.75 4.35 4.13 3h3oB1 LEU 418 HB2 -0.05 -0.04 0.03 -0.04 1.64 1.54 3h3oB1 LEU 418 HB3 -0.05 0.07 -0.02 -0.04 1.64 1.61 3h3oB1 LEU 418 HG 0.00 -0.07 0.04 -0.04 1.64 1.57 3h3oB1 LEU 418 HD13 -0.02 0.03 0.01 -0.04 0.93 0.91 3h3oB1 LEU 418 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 3h3oB1 LEU 419 H -0.12 0.15 -0.32 -0.55 8.37 7.53 3h3oB1 LEU 419 HA -0.09 0.09 0.46 -0.75 4.35 4.05 3h3oB1 LEU 419 HB2 -0.14 -0.06 0.03 -0.04 1.64 1.43 3h3oB1 LEU 419 HB3 -0.20 0.16 0.08 -0.04 1.64 1.65 3h3oB1 LEU 419 HG -0.30 0.01 -0.23 -0.04 1.64 1.08 3h3oB1 LEU 419 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 3h3oB1 LEU 419 HD23 -0.20 -0.00 -0.04 -0.04 0.89 0.61 3h3oB1 MET 420 H -0.32 0.55 -0.10 -0.55 8.47 8.06 3h3oB1 MET 420 HA -0.37 0.03 0.44 -0.75 4.52 3.87 3h3oB1 MET 420 HB2 -1.05 0.07 0.05 -0.04 2.15 1.18 3h3oB1 MET 420 HB3 -1.20 0.02 -0.05 -0.04 2.03 0.75 3h3oB1 MET 420 HG2 -0.33 0.03 -0.06 -0.04 2.63 2.23 3h3oB1 MET 420 HG3 -0.30 0.15 -0.04 -0.04 2.56 2.33 3h3oB1 MET 420 HE3 -0.68 -0.04 -0.26 -0.04 2.10 1.07 3h3oB1 GLN 421 H -0.28 0.50 -0.20 -0.55 8.47 7.95 3h3oB1 GLN 421 HA -0.03 0.07 0.43 -0.75 4.36 4.08 3h3oB1 GLN 421 HB2 0.13 0.05 0.08 -0.04 2.15 2.37 3h3oB1 GLN 421 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 3h3oB1 GLN 421 HG2 0.08 -0.00 -0.02 -0.04 2.40 2.42 3h3oB1 GLN 421 HG3 0.05 -0.05 -0.16 -0.04 2.39 2.19 3h3oB1 GLN 421 HE21 0.07 0.61 0.02 -0.04 6.97 7.64 3h3oB1 GLN 421 HE22 0.03 -0.19 0.01 -0.04 7.69 7.49 3h3oB1 PHE 422 H 0.02 0.44 -0.23 -0.55 8.34 8.02 3h3oB1 PHE 422 HA -0.11 0.02 0.42 -0.75 4.62 4.20 3h3oB1 PHE 422 HB2 -0.14 0.08 0.14 -0.04 3.15 3.19 3h3oB1 PHE 422 HB3 -0.20 0.09 0.12 -0.04 3.06 3.04 3h3oB1 PHE 422 HD2 -0.20 0.00 -0.04 -0.04 7.28 7.00 3h3oB1 PHE 422 HE2 -0.48 0.03 -0.01 -0.04 7.38 6.88 3h3oB1 PHE 422 HZ -0.39 0.02 -0.04 -0.04 7.32 6.87 3h3oB1 GLN 423 H -0.13 0.40 -0.38 -0.55 8.47 7.82 3h3oB1 GLN 423 HA -0.27 -0.00 0.38 -0.75 4.36 3.72 3h3oB1 GLN 423 HB2 -0.15 -0.01 0.07 -0.04 2.15 2.02 3h3oB1 GLN 423 HB3 -0.17 0.16 0.10 -0.04 2.02 2.07 3h3oB1 GLN 423 HG2 0.03 -0.05 -0.10 -0.04 2.40 2.23 3h3oB1 GLN 423 HG3 -0.07 0.07 -0.25 -0.04 2.39 2.10 3h3oB1 GLN 423 HE21 0.04 0.02 -0.02 -0.04 6.97 6.97 3h3oB1 GLN 423 HE22 0.28 -0.05 -0.12 -0.04 7.69 7.77 3h3oB1 ALA 424 H -0.15 0.42 -0.28 -0.55 8.40 7.84 3h3oB1 ALA 424 HA -0.07 0.13 0.39 -0.75 4.34 4.03 3h3oB1 ALA 424 HB3 0.01 0.03 -0.07 -0.04 1.41 1.34 3h3oB1 ASP 425 H -0.16 0.62 -0.14 -0.55 8.40 8.17 3h3oB1 ASP 425 HA -0.09 -0.11 0.51 -0.75 4.63 4.18 3h3oB1 ASP 425 HB2 -0.24 0.09 0.17 -0.04 2.71 2.68 3h3oB1 ASP 425 HB3 -0.11 -0.07 0.02 -0.04 2.70 2.49 3h3oB1 ILE 426 H -0.50 0.62 -0.08 -0.55 8.25 7.73 3h3oB1 ILE 426 HA -0.26 -0.01 0.42 -0.75 4.18 3.57 3h3oB1 ILE 426 HB -0.99 0.08 0.10 -0.04 1.89 1.04 3h3oB1 ILE 426 HG12 -0.21 -0.07 -0.05 -0.04 1.49 1.12 3h3oB1 ILE 426 HG13 -0.16 0.05 0.03 -0.04 1.21 1.09 3h3oB1 ILE 426 HG23 -0.35 0.01 -0.21 -0.04 0.93 0.34 3h3oB1 ILE 426 HD13 -0.07 -0.03 0.02 -0.04 0.88 0.76 3h3oB1 LEU 427 H -0.22 0.38 -0.36 -0.55 8.37 7.63 3h3oB1 LEU 427 HA -0.17 0.03 0.46 -0.75 4.35 3.91 3h3oB1 LEU 427 HB2 -0.11 0.15 0.12 -0.04 1.64 1.76 3h3oB1 LEU 427 HB3 -0.09 -0.02 -0.15 -0.04 1.64 1.34 3h3oB1 LEU 427 HG -0.14 0.00 -0.03 -0.04 1.64 1.44 3h3oB1 LEU 427 HD13 -0.05 -0.03 -0.17 -0.04 0.93 0.64 3h3oB1 LEU 427 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.64 3h3oB1 ASP 428 H -0.11 0.48 -0.13 -0.55 8.40 8.09 3h3oB1 ASP 428 HA -0.06 -0.08 0.37 -0.75 4.63 4.11 3h3oB1 ASP 428 HB2 -0.07 0.02 -0.15 -0.04 2.71 2.46 3h3oB1 ASP 428 HB3 -0.06 0.23 0.20 -0.04 2.70 3.02 3h3oB1 ILE 429 H -0.05 0.40 0.11 -0.55 8.25 8.16 3h3oB1 ILE 429 HA -0.02 0.07 0.57 -0.75 4.18 4.04 3h3oB1 ILE 429 HB -0.02 0.14 0.06 -0.04 1.89 2.03 3h3oB1 ILE 429 HG12 -0.05 -0.14 -0.28 -0.04 1.49 0.99 3h3oB1 ILE 429 HG13 -0.02 0.11 -0.55 -0.04 1.21 0.71 3h3oB1 ILE 429 HG23 -0.04 0.05 -0.28 -0.04 0.93 0.62 3h3oB1 ILE 429 HD13 -0.03 -0.02 -0.27 -0.04 0.88 0.51 3h3oB1 ASP 430 H -0.01 0.38 0.28 -0.55 8.40 8.51 3h3oB1 ASP 430 HA 0.02 0.19 0.70 -0.75 4.63 4.78 3h3oB1 ASP 430 HB2 0.00 -0.01 0.18 -0.04 2.71 2.84 3h3oB1 ASP 430 HB3 0.01 -0.06 0.07 -0.04 2.70 2.69 3h3oB1 VAL 431 H 0.09 0.51 0.35 -0.55 8.24 8.64 3h3oB1 VAL 431 HA 0.05 0.28 1.05 -0.75 4.13 4.76 3h3oB1 VAL 431 HB 0.11 -0.04 0.16 -0.04 2.12 2.31 3h3oB1 VAL 431 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.76 3h3oB1 VAL 431 HG23 -0.01 0.03 -0.28 -0.04 0.95 0.64 3h3oB1 GLN 432 H 0.06 0.56 0.28 -0.55 8.47 8.82 3h3oB1 GLN 432 HA 0.12 0.31 1.15 -0.75 4.36 5.18 3h3oB1 GLN 432 HB2 0.02 -0.05 -0.04 -0.04 2.15 2.05 3h3oB1 GLN 432 HB3 0.02 -0.05 0.04 -0.04 2.02 2.00 3h3oB1 GLN 432 HG2 0.02 -0.10 -0.29 -0.04 2.40 1.98 3h3oB1 GLN 432 HG3 0.02 0.24 -0.10 -0.04 2.39 2.51 3h3oB1 GLN 432 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.82 3h3oB1 GLN 432 HE22 -0.01 0.42 -0.05 -0.04 7.69 8.00 3h3oB1 ARG 433 H 0.13 0.61 0.21 -0.55 8.46 8.86 3h3oB1 ARG 433 HA 0.08 0.15 1.21 -0.75 4.34 5.01 3h3oB1 ARG 433 HB2 0.09 0.00 0.09 -0.04 1.90 2.05 3h3oB1 ARG 433 HB3 0.14 -0.04 -0.05 -0.04 1.80 1.80 3h3oB1 ARG 433 HG2 0.19 0.06 0.08 -0.04 1.67 1.96 3h3oB1 ARG 433 HG3 0.10 0.12 -0.18 -0.04 1.67 1.66 3h3oB1 ARG 433 HD2 0.10 -0.06 -0.13 -0.04 3.22 3.09 3h3oB1 ARG 433 HD3 0.20 0.02 -0.06 -0.04 3.22 3.35 3h3oB1 ALA 434 H 0.04 0.24 0.19 -0.55 8.40 8.34 3h3oB1 ALA 434 HA 0.02 0.09 0.41 -0.75 4.34 4.10 3h3oB1 ALA 434 HB3 0.02 -0.02 -0.00 -0.04 1.41 1.37 3h3oB1 ALA 435 H 0.02 0.29 0.16 -0.55 8.40 8.32 3h3oB1 ALA 435 HA 0.03 0.03 0.41 -0.75 4.34 4.06 3h3oB1 ALA 435 HB3 0.03 0.06 0.06 -0.04 1.41 1.52 3h3oB1 ASN 436 H 0.04 0.16 -0.15 -0.55 8.53 8.03 3h3oB1 ASN 436 HA 0.05 0.19 0.84 -0.75 4.76 5.08 3h3oB1 ASN 436 HB2 0.08 -0.11 0.02 -0.04 2.88 2.83 3h3oB1 ASN 436 HB3 0.07 0.13 -0.01 -0.04 2.79 2.94 3h3oB1 ASN 436 HD21 0.05 0.08 -0.07 -0.04 7.03 7.06 3h3oB1 ASN 436 HD22 0.14 -0.11 -0.08 -0.04 7.74 7.65 3h3oB1 LEU 437 H 0.05 0.29 0.01 -0.55 8.37 8.17 3h3oB1 LEU 437 HA 0.05 0.11 0.36 -0.75 4.35 4.12 3h3oB1 LEU 437 HB2 0.05 -0.00 -0.04 -0.04 1.64 1.61 3h3oB1 LEU 437 HB3 0.06 -0.17 0.15 -0.04 1.64 1.64 3h3oB1 LEU 437 HG 0.05 0.08 0.02 -0.04 1.64 1.74 3h3oB1 LEU 437 HD13 0.04 0.06 -0.05 -0.04 0.93 0.95 3h3oB1 LEU 437 HD23 0.06 0.02 -0.09 -0.04 0.89 0.85 3h3oB1 GLU 438 H 0.06 0.19 -0.88 -0.55 8.60 7.42 3h3oB1 GLU 438 HA 0.06 0.05 0.67 -0.75 4.29 4.31 3h3oB1 GLU 438 HB2 0.13 0.13 0.08 -0.04 2.09 2.39 3h3oB1 GLU 438 HB3 0.11 -0.11 0.12 -0.04 1.99 2.07 3h3oB1 GLU 438 HG2 0.05 0.07 -0.04 -0.04 2.34 2.38 3h3oB1 GLU 438 HG3 0.05 -0.03 -0.13 -0.04 2.34 2.20 3h3oB1 THR 439 H 0.03 0.30 -0.50 -0.55 8.28 7.56 3h3oB1 THR 439 HA -0.05 0.21 0.34 -0.75 4.39 4.14 3h3oB1 THR 439 HB -0.02 0.09 -0.19 -0.04 4.32 4.16 3h3oB1 THR 439 HG23 0.01 0.04 -0.09 -0.04 1.22 1.13 3h3oB1 THR 440 H 0.03 0.07 -0.27 -0.55 8.28 7.57 3h3oB1 THR 440 HA 0.01 0.12 0.18 -0.75 4.39 3.95 3h3oB1 THR 440 HB 0.04 -0.03 -0.04 -0.04 4.32 4.25 3h3oB1 THR 440 HG23 0.03 0.03 -0.15 -0.04 1.22 1.09 3h3oB1 ALA 441 H 0.06 0.11 -0.27 -0.55 8.40 7.75 3h3oB1 ALA 441 HA 0.07 0.08 0.30 -0.75 4.34 4.04 3h3oB1 ALA 441 HB3 0.18 0.04 -0.03 -0.04 1.41 1.56 3h3oB1 LEU 442 H 0.00 0.46 -0.11 -0.55 8.37 8.18 3h3oB1 LEU 442 HA -0.87 0.06 0.27 -0.75 4.35 3.06 3h3oB1 LEU 442 HB2 -0.21 0.05 0.07 -0.04 1.64 1.50 3h3oB1 LEU 442 HB3 -0.34 0.04 0.02 -0.04 1.64 1.32 3h3oB1 LEU 442 HG -1.66 -0.02 -0.12 -0.04 1.64 -0.19 3h3oB1 LEU 442 HD13 -0.75 0.00 -0.02 -0.04 0.93 0.12 3h3oB1 LEU 442 HD23 -0.12 0.04 -0.03 -0.04 0.89 0.73 3h3oB1 GLY 443 H -0.15 0.24 -0.79 -0.55 8.43 7.18 3h3oB1 GLY 443 HA2 -0.05 0.06 0.26 -0.51 4.01 3.78 3h3oB1 GLY 443 HA3 0.00 0.19 0.17 -0.51 4.01 3.87 3h3oB1 ALA 444 H -0.04 0.37 -0.39 -0.55 8.40 7.79 3h3oB1 ALA 444 HA -0.00 0.03 0.33 -0.75 4.34 3.94 3h3oB1 ALA 444 HB3 0.03 -0.00 -0.18 -0.04 1.41 1.21 3h3oB1 ALA 445 H -0.10 0.36 -0.35 -0.55 8.40 7.76 3h3oB1 ALA 445 HA 0.11 0.09 0.32 -0.75 4.34 4.10 3h3oB1 ALA 445 HB3 -0.14 0.02 -0.09 -0.04 1.41 1.16 3h3oB1 TYR 446 H -0.06 0.58 -0.21 -0.55 8.29 8.05 3h3oB1 TYR 446 HA 0.22 0.06 0.32 -0.75 4.56 4.40 3h3oB1 TYR 446 HB2 0.25 0.05 0.01 -0.04 3.06 3.32 3h3oB1 TYR 446 HB3 0.14 -0.05 -0.13 -0.04 2.98 2.90 3h3oB1 TYR 446 HD2 -0.38 -0.03 -0.20 -0.04 7.15 6.50 3h3oB1 TYR 446 HE2 -0.39 0.04 -0.10 -0.04 6.85 6.36 3h3oB1 LEU 447 H 0.14 0.40 -0.28 -0.55 8.37 8.08 3h3oB1 LEU 447 HA -0.04 -0.01 0.29 -0.75 4.35 3.84 3h3oB1 LEU 447 HB2 -0.04 0.01 0.08 -0.04 1.64 1.65 3h3oB1 LEU 447 HB3 -0.10 0.18 0.05 -0.04 1.64 1.73 3h3oB1 LEU 447 HG -0.43 0.19 0.05 -0.04 1.64 1.40 3h3oB1 LEU 447 HD13 -0.23 -0.03 -0.10 -0.04 0.93 0.54 3h3oB1 LEU 447 HD23 -1.09 -0.03 -0.10 -0.04 0.89 -0.37 3h3oB1 ALA 448 H 0.11 0.34 -0.42 -0.55 8.40 7.88 3h3oB1 ALA 448 HA 0.04 0.20 0.07 -0.75 4.34 3.90 3h3oB1 ALA 448 HB3 0.04 -0.00 -0.25 -0.04 1.41 1.16 3h3oB1 GLY 449 H 0.29 0.61 -0.23 -0.55 8.43 8.54 3h3oB1 GLY 449 HA2 -0.05 -0.01 0.24 -0.51 4.01 3.68 3h3oB1 GLY 449 HA3 0.37 0.08 0.21 -0.51 4.01 4.16 3h3oB1 LEU 450 H 0.33 0.62 -0.28 -0.55 8.37 8.50 3h3oB1 LEU 450 HA 0.22 0.16 0.39 -0.75 4.35 4.37 3h3oB1 LEU 450 HB2 0.14 0.11 0.03 -0.04 1.64 1.88 3h3oB1 LEU 450 HB3 0.11 -0.05 -0.04 -0.04 1.64 1.61 3h3oB1 LEU 450 HG 0.31 0.08 -0.09 -0.04 1.64 1.89 3h3oB1 LEU 450 HD13 0.17 -0.04 -0.18 -0.04 0.93 0.84 3h3oB1 LEU 450 HD23 0.13 0.03 -0.30 -0.04 0.89 0.71 3h3oB1 ALA 451 H 0.07 0.39 -0.36 -0.55 8.40 7.95 3h3oB1 ALA 451 HA 0.01 0.05 0.49 -0.75 4.34 4.14 3h3oB1 ALA 451 HB3 -0.04 -0.03 -0.07 -0.04 1.41 1.23 3h3oB1 VAL 452 H 0.03 0.32 -0.21 -0.55 8.24 7.83 3h3oB1 VAL 452 HA -0.00 0.19 0.94 -0.75 4.13 4.50 3h3oB1 VAL 452 HB -0.00 0.07 0.15 -0.04 2.12 2.30 3h3oB1 VAL 452 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.82 3h3oB1 VAL 452 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.72 3h3oB1 GLY 453 H 0.05 0.23 -0.34 -0.55 8.43 7.82 3h3oB1 GLY 453 HA2 0.03 0.08 0.21 -0.51 4.01 3.82 3h3oB1 GLY 453 HA3 0.01 0.09 0.47 -0.51 4.01 4.07 3h3oB1 PHE 454 H 0.08 0.23 -0.18 -0.55 8.34 7.92 3h3oB1 PHE 454 HA -0.32 0.07 0.31 -0.75 4.62 3.92 3h3oB1 PHE 454 HB2 -0.34 0.02 0.04 -0.04 3.15 2.83 3h3oB1 PHE 454 HB3 -0.92 -0.11 -0.09 -0.04 3.06 1.90 3h3oB1 PHE 454 HD2 -1.54 0.04 -0.15 -0.04 7.28 5.59 3h3oB1 PHE 454 HE2 -0.22 -0.00 -0.42 -0.04 7.38 6.69 3h3oB1 PHE 454 HZ -0.15 0.20 -0.40 -0.04 7.32 6.93 3h3oB1 TRP 455 H 0.14 0.30 -0.47 -0.55 7.97 7.39 3h3oB1 TRP 455 HA -0.03 0.14 0.73 -0.75 4.62 4.71 3h3oB1 TRP 455 HB2 0.05 -0.04 -0.20 -0.04 3.23 3.00 3h3oB1 TRP 455 HB3 -0.02 -0.08 -0.14 -0.04 3.23 2.95 3h3oB1 TRP 455 HD1 -0.04 -0.03 -0.01 -0.04 7.22 7.09 3h3oB1 TRP 455 HE1 0.04 0.39 0.04 -0.04 10.20 10.63 3h3oB1 TRP 455 HE3 0.17 -0.04 -0.13 -0.04 7.59 7.55 3h3oB1 TRP 455 HZ2 0.33 0.04 -0.16 -0.04 7.44 7.61 3h3oB1 TRP 455 HZ3 0.21 0.22 -0.30 -0.04 7.13 7.22 3h3oB1 TRP 455 HH2 0.18 -0.07 -0.24 -0.04 7.19 7.03 3h3oB1 LYS 456 H 0.15 0.11 0.07 -0.55 8.42 8.20 3h3oB1 LYS 456 HA 0.06 0.18 0.43 -0.75 4.32 4.23 3h3oB1 LYS 456 HB2 0.03 0.08 0.11 -0.04 1.87 2.05 3h3oB1 LYS 456 HB3 0.05 -0.13 0.12 -0.04 1.79 1.78 3h3oB1 LYS 456 HG2 0.02 -0.06 -0.15 -0.04 1.46 1.23 3h3oB1 LYS 456 HG3 0.02 0.07 0.05 -0.04 1.46 1.55 3h3oB1 LYS 456 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 3h3oB1 LYS 456 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 3h3oB1 LYS 456 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 3h3oB1 LYS 456 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 3h3oB1 ASP 457 H 0.07 0.08 0.01 -0.55 8.40 8.01 3h3oB1 ASP 457 HA 0.02 0.26 0.42 -0.75 4.63 4.58 3h3oB1 ASP 457 HB2 -0.02 -0.16 0.21 -0.04 2.71 2.69 3h3oB1 ASP 457 HB3 0.01 0.31 -0.03 -0.04 2.70 2.94 3h3oB1 LEU 458 H -0.09 0.25 0.13 -0.55 8.37 8.11 3h3oB1 LEU 458 HA -0.22 0.14 0.42 -0.75 4.35 3.93 3h3oB1 LEU 458 HB2 -0.18 0.01 0.07 -0.04 1.64 1.50 3h3oB1 LEU 458 HB3 -0.38 0.05 0.02 -0.04 1.64 1.29 3h3oB1 LEU 458 HG -0.22 -0.01 0.04 -0.04 1.64 1.42 3h3oB1 LEU 458 HD13 -0.53 0.02 -0.04 -0.04 0.93 0.33 3h3oB1 LEU 458 HD23 -0.71 0.01 -0.08 -0.04 0.89 0.07 3h3oB1 ASP 459 H -0.05 0.09 -0.18 -0.55 8.40 7.71 3h3oB1 ASP 459 HA -0.04 0.14 0.41 -0.75 4.63 4.38 3h3oB1 ASP 459 HB2 -0.02 -0.04 0.01 -0.04 2.71 2.62 3h3oB1 ASP 459 HB3 -0.02 0.09 -0.03 -0.04 2.70 2.70 3h3oB1 GLU 460 H -0.03 0.04 -0.30 -0.55 8.60 7.76 3h3oB1 GLU 460 HA -0.02 0.13 0.42 -0.75 4.29 4.06 3h3oB1 GLU 460 HB2 0.03 -0.06 0.10 -0.04 2.09 2.12 3h3oB1 GLU 460 HB3 0.04 0.06 0.08 -0.04 1.99 2.12 3h3oB1 GLU 460 HG2 0.13 0.09 -0.07 -0.04 2.34 2.45 3h3oB1 GLU 460 HG3 0.05 0.04 0.07 -0.04 2.34 2.47 3h3oB1 LEU 461 H -0.16 0.21 -0.36 -0.55 8.37 7.51 3h3oB1 LEU 461 HA -0.61 0.08 0.37 -0.75 4.35 3.44 3h3oB1 LEU 461 HB2 -0.28 -0.00 0.17 -0.04 1.64 1.49 3h3oB1 LEU 461 HB3 -0.27 0.06 -0.02 -0.04 1.64 1.37 3h3oB1 LEU 461 HG -1.25 0.01 -0.06 -0.04 1.64 0.30 3h3oB1 LEU 461 HD13 -1.09 0.01 -0.10 -0.04 0.93 -0.29 3h3oB1 LEU 461 HD23 -0.24 -0.02 -0.13 -0.04 0.89 0.46 3h3oB1 LYS 462 H -0.11 0.47 -0.14 -0.55 8.42 8.09 3h3oB1 LYS 462 HA -0.11 0.04 0.40 -0.75 4.32 3.90 3h3oB1 LYS 462 HB2 -0.04 0.07 0.10 -0.04 1.87 1.97 3h3oB1 LYS 462 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.77 3h3oB1 LYS 462 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 3h3oB1 LYS 462 HG3 0.07 0.19 0.06 -0.04 1.46 1.74 3h3oB1 LYS 462 HD2 0.12 -0.06 -0.06 -0.04 1.69 1.65 3h3oB1 LYS 462 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.51 3h3oB1 LYS 462 HE2 -0.02 0.04 0.00 -0.04 2.99 2.98 3h3oB1 LYS 462 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3h3oB1 SER 463 H -0.10 0.28 -0.59 -0.55 8.46 7.50 3h3oB1 SER 463 HA -0.04 0.10 0.63 -0.75 4.49 4.42 3h3oB1 SER 463 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 3h3oB1 SER 463 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.90 3h3oB1 MET 464 H -0.14 0.30 -0.22 -0.55 8.47 7.86 3h3oB1 MET 464 HA -0.03 0.06 0.48 -0.75 4.52 4.28 3h3oB1 MET 464 HB2 -0.25 0.17 0.10 -0.04 2.15 2.13 3h3oB1 MET 464 HB3 -0.07 -0.04 0.02 -0.04 2.03 1.90 3h3oB1 MET 464 HG2 0.01 -0.00 0.02 -0.04 2.63 2.62 3h3oB1 MET 464 HG3 -0.12 0.04 0.04 -0.04 2.56 2.48 3h3oB1 MET 464 HE3 0.11 0.02 -0.37 -0.04 2.10 1.82 3h3oB1 ALA 465 H -0.09 0.08 -0.61 -0.55 8.40 7.24 3h3oB1 ALA 465 HA -0.04 -0.07 0.27 -0.75 4.34 3.74 3h3oB1 ALA 465 HB3 -0.07 0.01 0.01 -0.04 1.41 1.32 3h3oB1 GLU 466 H -0.02 0.09 0.07 -0.55 8.60 8.20 3h3oB1 GLU 466 HA -0.01 0.13 0.77 -0.75 4.29 4.43 3h3oB1 GLU 466 HB2 0.01 0.19 -0.06 -0.04 2.09 2.19 3h3oB1 GLU 466 HB3 0.01 -0.12 0.15 -0.04 1.99 1.99 3h3oB1 GLU 466 HG2 0.01 0.06 -0.21 -0.04 2.34 2.15 3h3oB1 GLU 466 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 3h3oB1 GLU 467 H -0.01 0.15 0.06 -0.55 8.60 8.25 3h3oB1 GLU 467 HA -0.01 -0.02 0.41 -0.75 4.29 3.91 3h3oB1 GLU 467 HB2 -0.02 0.11 0.01 -0.04 2.09 2.15 3h3oB1 GLU 467 HB3 -0.02 -0.01 0.07 -0.04 1.99 2.00 3h3oB1 GLU 467 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.37 3h3oB1 GLU 467 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 3h3oB1 GLY 468 H 0.00 0.09 0.13 -0.55 8.43 8.11 3h3oB1 GLY 468 HA2 0.00 0.14 0.80 -0.51 4.01 4.44 3h3oB1 GLY 468 HA3 0.02 0.19 0.25 -0.51 4.01 3.96 3h3oB1 GLN 469 H 0.01 0.10 0.12 -0.55 8.47 8.15 3h3oB1 GLN 469 HA -0.11 0.01 0.39 -0.75 4.36 3.90 3h3oB1 GLN 469 HB2 0.02 -0.02 0.16 -0.04 2.15 2.27 3h3oB1 GLN 469 HB3 -0.16 0.02 -0.06 -0.04 2.02 1.79 3h3oB1 GLN 469 HG2 -0.08 -0.01 0.08 -0.04 2.40 2.34 3h3oB1 GLN 469 HG3 -0.11 -0.04 0.04 -0.04 2.39 2.24 3h3oB1 GLN 469 HE21 -0.16 0.02 0.07 -0.04 6.97 6.85 3h3oB1 GLN 469 HE22 -0.11 -0.01 0.04 -0.04 7.69 7.57 3h3oB1 MET 470 H -0.24 0.11 0.24 -0.55 8.47 8.04 3h3oB1 MET 470 HA -0.04 0.20 0.95 -0.75 4.52 4.88 3h3oB1 MET 470 HB2 -0.06 0.06 0.03 -0.04 2.15 2.13 3h3oB1 MET 470 HB3 -0.12 -0.04 0.09 -0.04 2.03 1.92 3h3oB1 MET 470 HG2 -0.04 -0.02 -0.08 -0.04 2.63 2.45 3h3oB1 MET 470 HG3 -0.04 0.01 -0.23 -0.04 2.56 2.25 3h3oB1 MET 470 HE3 -0.02 0.00 -0.06 -0.04 2.10 1.99 3h3oB1 PHE 471 H 0.11 0.43 0.27 -0.55 8.34 8.59 3h3oB1 PHE 471 HA -0.02 0.09 0.89 -0.75 4.62 4.84 3h3oB1 PHE 471 HB2 -0.02 0.09 0.18 -0.04 3.15 3.35 3h3oB1 PHE 471 HB3 -0.03 -0.01 -0.05 -0.04 3.06 2.93 3h3oB1 PHE 471 HD2 -0.01 0.11 -0.11 -0.04 7.28 7.23 3h3oB1 PHE 471 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.21 3h3oB1 PHE 471 HZ -0.01 -0.07 -0.06 -0.04 7.32 7.13 3h3oB1 THR 472 H 0.05 0.16 0.11 -0.55 8.28 8.05 3h3oB1 THR 472 HA 0.03 0.22 0.92 -0.75 4.39 4.80 3h3oB1 THR 472 HB 0.00 -0.02 0.01 -0.04 4.32 4.27 3h3oB1 THR 472 HG23 -0.00 0.07 -0.05 -0.04 1.22 1.19 3h3oB1 PRO 473 HA -0.02 -0.04 0.22 -0.51 4.44 4.09 3h3oB1 PRO 473 HB2 -0.02 0.00 -0.00 -0.04 2.28 2.22 3h3oB1 PRO 473 HB3 -0.04 0.08 0.12 -0.04 2.02 2.14 3h3oB1 PRO 473 HG2 -0.02 0.04 -0.25 -0.04 2.03 1.76 3h3oB1 PRO 473 HG3 -0.03 0.29 0.05 -0.04 2.03 2.30 3h3oB1 PRO 473 HD2 -0.00 0.06 0.08 -0.04 3.68 3.77 3h3oB1 PRO 473 HD3 0.01 0.15 0.05 -0.04 3.65 3.82 3h3oB1 GLU 474 H -0.01 0.00 0.20 -0.55 8.60 8.24 3h3oB1 GLU 474 HA -0.00 0.14 0.52 -0.75 4.29 4.20 3h3oB1 GLU 474 HB2 0.01 -0.06 0.17 -0.04 2.09 2.18 3h3oB1 GLU 474 HB3 0.01 0.12 -0.14 -0.04 1.99 1.94 3h3oB1 GLU 474 HG2 0.02 0.13 -0.04 -0.04 2.34 2.41 3h3oB1 GLU 474 HG3 0.02 -0.05 -0.11 -0.04 2.34 2.16 3h3oB1 MET 475 H -0.02 0.11 0.16 -0.55 8.47 8.17 3h3oB1 MET 475 HA 0.01 0.20 0.84 -0.75 4.52 4.82 3h3oB1 MET 475 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.12 3h3oB1 MET 475 HB3 -0.04 0.08 0.10 -0.04 2.03 2.13 3h3oB1 MET 475 HG2 0.02 0.08 -0.13 -0.04 2.63 2.55 3h3oB1 MET 475 HG3 0.04 0.00 0.05 -0.04 2.56 2.61 3h3oB1 MET 475 HE3 0.10 0.01 -0.03 -0.04 2.10 2.13 3h3oB1 PRO 476 HA 0.01 0.11 0.47 -0.51 4.44 4.52 3h3oB1 PRO 476 HB2 0.03 -0.20 0.14 -0.04 2.28 2.21 3h3oB1 PRO 476 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 3h3oB1 PRO 476 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 3h3oB1 PRO 476 HG3 0.02 0.12 0.09 -0.04 2.03 2.21 3h3oB1 PRO 476 HD2 0.03 0.05 0.25 -0.04 3.68 3.97 3h3oB1 PRO 476 HD3 0.02 0.30 0.29 -0.04 3.65 4.22 3h3oB1 ALA 477 H 0.01 0.20 0.19 -0.55 8.40 8.26 3h3oB1 ALA 477 HA 0.01 0.16 0.38 -0.75 4.34 4.14 3h3oB1 ALA 477 HB3 0.01 0.03 0.09 -0.04 1.41 1.51 3h3oB1 GLU 478 H 0.02 0.01 -0.39 -0.55 8.60 7.69 3h3oB1 GLU 478 HA 0.03 0.11 0.39 -0.75 4.29 4.07 3h3oB1 GLU 478 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 3h3oB1 GLU 478 HB3 0.03 0.04 -0.02 -0.04 1.99 2.00 3h3oB1 GLU 478 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 3h3oB1 GLU 478 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 3h3oB1 GLU 479 H 0.04 0.10 -0.15 -0.55 8.60 8.04 3h3oB1 GLU 479 HA 0.08 0.05 0.42 -0.75 4.29 4.08 3h3oB1 GLU 479 HB2 0.05 -0.04 0.16 -0.04 2.09 2.22 3h3oB1 GLU 479 HB3 0.06 0.06 0.05 -0.04 1.99 2.12 3h3oB1 GLU 479 HG2 0.10 0.01 0.01 -0.04 2.34 2.42 3h3oB1 GLU 479 HG3 0.06 -0.01 0.04 -0.04 2.34 2.39 3h3oB1 ARG 480 H 0.04 0.52 -0.07 -0.55 8.46 8.40 3h3oB1 ARG 480 HA 0.07 -0.02 0.29 -0.75 4.34 3.92 3h3oB1 ARG 480 HB2 -0.03 0.05 -0.00 -0.04 1.90 1.88 3h3oB1 ARG 480 HB3 0.01 -0.01 0.03 -0.04 1.80 1.78 3h3oB1 ARG 480 HG2 0.00 -0.04 -0.28 -0.04 1.67 1.31 3h3oB1 ARG 480 HG3 -0.04 -0.06 0.06 -0.04 1.67 1.59 3h3oB1 ARG 480 HD2 -0.11 0.18 -0.05 -0.04 3.22 3.19 3h3oB1 ARG 480 HD3 -0.09 0.21 0.00 -0.04 3.22 3.30 3h3oB1 ASP 481 H 0.07 0.35 -0.54 -0.55 8.40 7.73 3h3oB1 ASP 481 HA 0.14 0.06 0.55 -0.75 4.63 4.63 3h3oB1 ASP 481 HB2 0.06 0.15 0.14 -0.04 2.71 3.02 3h3oB1 ASP 481 HB3 0.07 -0.07 0.01 -0.04 2.70 2.67 3h3oB1 ASN 482 H 0.10 0.47 0.03 -0.55 8.53 8.58 3h3oB1 ASN 482 HA 0.08 0.01 0.48 -0.75 4.76 4.58 3h3oB1 ASN 482 HB2 0.11 0.04 0.21 -0.04 2.88 3.20 3h3oB1 ASN 482 HB3 0.10 -0.05 0.02 -0.04 2.79 2.82 3h3oB1 ASN 482 HD21 0.05 -0.07 -0.05 -0.04 7.03 6.92 3h3oB1 ASN 482 HD22 0.06 -0.05 -0.06 -0.04 7.74 7.65 3h3oB1 LEU 483 H 0.18 0.71 0.00 -0.55 8.37 8.72 3h3oB1 LEU 483 HA 0.37 0.02 0.38 -0.75 4.35 4.37 3h3oB1 LEU 483 HB2 0.30 0.07 0.09 -0.04 1.64 2.06 3h3oB1 LEU 483 HB3 0.60 -0.04 -0.02 -0.04 1.64 2.14 3h3oB1 LEU 483 HG 0.20 0.03 0.02 -0.04 1.64 1.85 3h3oB1 LEU 483 HD13 0.30 -0.02 -0.07 -0.04 0.93 1.09 3h3oB1 LEU 483 HD23 0.24 -0.01 0.05 -0.04 0.89 1.13 3h3oB1 TYR 484 H 0.34 0.63 -0.04 -0.55 8.29 8.68 3h3oB1 TYR 484 HA 0.15 -0.04 0.36 -0.75 4.56 4.28 3h3oB1 TYR 484 HB2 0.13 0.10 0.16 -0.04 3.06 3.41 3h3oB1 TYR 484 HB3 0.09 0.06 0.10 -0.04 2.98 3.19 3h3oB1 TYR 484 HD2 0.13 -0.03 -0.02 -0.04 7.15 7.19 3h3oB1 TYR 484 HE2 0.12 0.04 -0.05 -0.04 6.85 6.92 3h3oB1 GLU 485 H 0.13 0.55 -0.33 -0.55 8.60 8.40 3h3oB1 GLU 485 HA -0.12 -0.00 0.46 -0.75 4.29 3.87 3h3oB1 GLU 485 HB2 0.03 0.09 0.17 -0.04 2.09 2.34 3h3oB1 GLU 485 HB3 0.02 0.10 0.20 -0.04 1.99 2.26 3h3oB1 GLU 485 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.26 3h3oB1 GLU 485 HG3 -0.06 -0.05 -0.16 -0.04 2.34 2.03 3h3oB1 GLY 486 H -0.00 0.70 -0.09 -0.55 8.43 8.49 3h3oB1 GLY 486 HA2 -0.25 -0.03 0.40 -0.51 4.01 3.62 3h3oB1 GLY 486 HA3 -0.20 0.09 0.31 -0.51 4.01 3.71 3h3oB1 TRP 487 H -0.27 0.58 -0.18 -0.55 7.97 7.56 3h3oB1 TRP 487 HA -0.95 -0.06 0.34 -0.75 4.62 3.20 3h3oB1 TRP 487 HB2 -1.16 -0.02 0.03 -0.04 3.23 2.04 3h3oB1 TRP 487 HB3 -0.53 0.19 0.14 -0.04 3.23 2.99 3h3oB1 TRP 487 HD1 -0.32 0.11 -0.18 -0.04 7.22 6.78 3h3oB1 TRP 487 HE1 0.13 0.03 -0.18 -0.04 10.20 10.14 3h3oB1 TRP 487 HE3 -0.16 -0.00 -0.05 -0.04 7.59 7.34 3h3oB1 TRP 487 HZ2 0.07 -0.01 -0.04 -0.04 7.44 7.43 3h3oB1 TRP 487 HZ3 0.10 0.09 -0.12 -0.04 7.13 7.15 3h3oB1 TRP 487 HH2 0.02 -0.03 0.03 -0.04 7.19 7.17 3h3oB1 LYS 488 H -0.36 0.58 -0.19 -0.55 8.42 7.89 3h3oB1 LYS 488 HA -0.51 -0.00 0.47 -0.75 4.32 3.52 3h3oB1 LYS 488 HB2 -0.30 0.16 0.20 -0.04 1.87 1.89 3h3oB1 LYS 488 HB3 -0.24 -0.06 0.01 -0.04 1.79 1.46 3h3oB1 LYS 488 HG2 -0.18 -0.03 0.02 -0.04 1.46 1.22 3h3oB1 LYS 488 HG3 -0.37 -0.05 0.01 -0.04 1.46 1.00 3h3oB1 LYS 488 HD2 -0.84 -0.02 -0.06 -0.04 1.69 0.73 3h3oB1 LYS 488 HD3 -0.68 0.22 -0.11 -0.04 1.68 1.07 3h3oB1 LYS 488 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 3h3oB1 LYS 488 HE3 -0.14 -0.00 0.01 -0.04 2.99 2.81 3h3oB1 GLN 489 H -0.41 0.52 -0.25 -0.55 8.47 7.79 3h3oB1 GLN 489 HA -0.31 0.03 0.46 -0.75 4.36 3.78 3h3oB1 GLN 489 HB2 -0.34 0.17 0.19 -0.04 2.15 2.13 3h3oB1 GLN 489 HB3 -0.31 -0.08 -0.03 -0.04 2.02 1.56 3h3oB1 GLN 489 HG2 -0.18 -0.04 0.02 -0.04 2.40 2.16 3h3oB1 GLN 489 HG3 -0.18 0.09 0.00 -0.04 2.39 2.26 3h3oB1 GLN 489 HE21 -0.07 -0.03 -0.02 -0.04 6.97 6.81 3h3oB1 GLN 489 HE22 -0.11 -0.01 -0.01 -0.04 7.69 7.52 3h3oB1 ALA 490 H -0.74 0.46 -0.23 -0.55 8.40 7.35 3h3oB1 ALA 490 HA -1.30 0.01 0.39 -0.75 4.34 2.68 3h3oB1 ALA 490 HB3 -0.72 0.03 0.02 -0.04 1.41 0.69 3h3oB1 VAL 491 H -1.00 0.61 -0.07 -0.55 8.24 7.24 3h3oB1 VAL 491 HA -0.61 -0.02 0.35 -0.75 4.13 3.09 3h3oB1 VAL 491 HB -0.78 0.14 0.12 -0.04 2.12 1.56 3h3oB1 VAL 491 HG13 -1.01 -0.01 -0.14 -0.04 0.97 -0.23 3h3oB1 VAL 491 HG23 -1.41 0.01 0.01 -0.04 0.95 -0.48 3h3oB1 ALA 492 H -0.46 0.50 -0.31 -0.55 8.40 7.59 3h3oB1 ALA 492 HA -0.21 0.03 0.38 -0.75 4.34 3.78 3h3oB1 ALA 492 HB3 -0.21 0.03 0.08 -0.04 1.41 1.27 3h3oB1 ALA 493 H -0.39 0.46 -0.31 -0.55 8.40 7.62 3h3oB1 ALA 493 HA -0.06 0.04 0.53 -0.75 4.34 4.10 3h3oB1 ALA 493 HB3 -0.26 0.02 0.10 -0.04 1.41 1.24 3h3oB1 THR 494 H -0.18 0.44 -0.15 -0.55 8.28 7.84 3h3oB1 THR 494 HA 0.17 0.04 0.48 -0.75 4.39 4.33 3h3oB1 THR 494 HB -0.16 0.10 0.11 -0.04 4.32 4.33 3h3oB1 THR 494 HG23 0.00 -0.04 -0.00 -0.04 1.22 1.14 3h3oB1 GLN 495 H -0.11 0.40 -0.31 -0.55 8.47 7.89 3h3oB1 GLN 495 HA -0.02 0.04 0.46 -0.75 4.36 4.09 3h3oB1 GLN 495 HB2 -0.10 0.13 0.06 -0.04 2.15 2.20 3h3oB1 GLN 495 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 3h3oB1 GLN 495 HG2 -0.10 -0.11 -0.02 -0.04 2.40 2.14 3h3oB1 GLN 495 HG3 -0.23 0.20 0.03 -0.04 2.39 2.34 3h3oB1 GLN 495 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.83 3h3oB1 GLN 495 HE22 -0.19 0.05 -0.12 -0.04 7.69 7.40 3h3oB1 THR 496 H 0.02 0.19 -0.59 -0.55 8.28 7.35 3h3oB1 THR 496 HA 0.01 0.10 0.68 -0.75 4.39 4.43 3h3oB1 THR 496 HB 0.04 -0.09 0.06 -0.04 4.32 4.29 3h3oB1 THR 496 HG23 -0.02 0.03 0.01 -0.04 1.22 1.21 3h3oB1 PHE 497 H 0.19 0.30 -0.32 -0.55 8.34 7.95 3h3oB1 PHE 497 HA 0.04 0.03 0.71 -0.75 4.62 4.65 3h3oB1 PHE 497 HB2 0.04 0.00 0.11 -0.04 3.15 3.26 3h3oB1 PHE 497 HB3 0.03 0.12 0.26 -0.04 3.06 3.43 3h3oB1 PHE 497 HD2 0.04 0.04 0.03 -0.04 7.28 7.35 3h3oB1 PHE 497 HE2 0.03 0.01 0.00 -0.04 7.38 7.38 3h3oB1 PHE 497 HZ 0.08 -0.01 0.01 -0.04 7.32 7.36 3h3oB1 LYS 498 H -0.21 0.23 -0.00 -0.55 8.42 7.89 3h3oB1 LYS 498 HA -0.18 0.27 0.73 -0.75 4.32 4.39 3h3oB1 LYS 498 HB2 -0.08 -0.01 0.05 -0.04 1.87 1.79 3h3oB1 LYS 498 HB3 -0.08 -0.05 0.10 -0.04 1.79 1.72 3h3oB1 LYS 498 HG2 -0.02 0.05 -0.68 -0.04 1.46 0.76 3h3oB1 LYS 498 HG3 -0.02 -0.03 -0.11 -0.04 1.46 1.26 3h3oB1 LYS 498 HD2 -0.02 -0.13 -0.12 -0.04 1.69 1.38 3h3oB1 LYS 498 HD3 -0.03 0.21 -0.20 -0.04 1.68 1.62 3h3oB1 LYS 498 HE2 0.01 -0.22 -0.27 -0.04 2.99 2.48 3h3oB1 LYS 498 HE3 0.01 0.10 -0.15 -0.04 2.99 2.91 3h3oB1 PHE 499 H -0.99 0.15 -0.19 -0.55 8.34 6.75 3h3oB1 PHE 499 HA -0.25 0.05 0.49 -0.75 4.62 4.16 3h3oB1 PHE 499 HB2 -0.46 -0.00 0.05 -0.04 3.15 2.70 3h3oB1 PHE 499 HB3 -0.62 0.02 0.11 -0.04 3.06 2.53 3h3oB1 PHE 499 HD2 -0.00 0.02 -0.05 -0.04 7.28 7.21 3h3oB1 PHE 499 HE2 0.02 0.01 -0.08 -0.04 7.38 7.28 3h3oB1 PHE 499 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 3h3oB1 LYS 500 H -0.37 0.21 0.18 -0.55 8.42 7.89 3h3oB1 LYS 500 HA -0.40 0.15 0.82 -0.75 4.32 4.15 3h3oB1 ALA 501 H -0.71 0.22 -0.05 -0.55 8.40 7.32 3h3oB1 ALA 501 HA -0.55 0.05 0.09 -0.75 4.34 3.18 3h3oB1 ALA 501 HB3 -0.09 0.02 0.05 -0.04 1.41 1.35