============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 7 0.900 -6.030 3.182 -35.865 -99.200 -91.000 TYR 27 0.840 -10.777 1.431 -22.594 -99.200 -91.000 HIS 55 0.900 -3.817 -8.065 -38.327 -99.200 -91.000 HIS 65 0.900 -19.917 -33.685 -29.580 -99.200 -91.000 HIS 66 0.900 -12.265 -31.561 -29.680 -99.200 -91.000 HIS 67 0.900 -16.408 -37.157 -28.185 -99.200 -91.000 TYR 69 0.840 -11.218 -39.667 -25.649 -99.200 -91.000 PHE 85 1.000 -22.267 -50.736 -34.812 -99.200 -91.000 TRP 87 1.040 -13.674 -44.119 -35.842 -99.200 -91.000 TRP6 87 1.020 -14.455 -43.136 -33.837 -99.200 -91.000 TYR 92 0.840 -15.086 -47.668 -27.060 -99.200 -91.000 TRP 95 1.040 -9.666 -43.756 -27.726 -99.200 -91.000 TRP6 95 1.020 -11.784 -43.711 -28.773 -99.200 -91.000 HIS 97 0.900 -3.670 -50.483 -22.998 -99.200 -91.000 HIS 125 0.900 -19.997 -36.434 -24.778 -99.200 -91.000 TYR 127 0.840 -17.006 -41.472 -25.068 -99.200 -91.000 TYR 129 0.840 -14.229 -39.147 -17.093 -99.200 -91.000 PHE 149 1.000 -12.886 -27.825 -20.762 -99.200 -91.000 HIS 150 0.900 -19.660 -23.769 -21.275 -99.200 -91.000 TYR 172 0.840 -12.826 -28.637 -10.707 -99.200 -91.000 HIS 173 0.900 -21.895 -24.161 -13.453 -99.200 -91.000 TYR 178 0.840 -18.442 -10.572 -18.003 -99.200 -91.000 PHE 191 1.000 -30.609 -44.756 -28.419 -99.200 -91.000 TYR 208 0.840 -25.731 -29.329 -7.640 -99.200 -91.000 HIS 213 0.900 -23.210 -32.111 -25.990 -99.200 -91.000 HIS 215 0.900 -21.907 -38.583 -28.718 -99.200 -91.000 TYR 225 0.840 -30.872 -49.282 -29.138 -99.200 -91.000 TYR 230 0.840 -35.025 -43.236 -24.892 -99.200 -91.000 TRP 236 1.040 -31.597 -35.867 -21.106 -99.200 -91.000 TRP6 236 1.020 -29.322 -35.329 -21.478 -99.200 -91.000 HIS 239 0.900 -33.211 -22.562 -20.489 -99.200 -91.000 TRP 242 1.040 -24.613 -28.712 -26.979 -99.200 -91.000 TRP6 242 1.020 -23.733 -28.388 -24.806 -99.200 -91.000 HIS 243 0.900 -30.337 -33.736 -27.402 -99.200 -91.000 HIS 245 0.900 -22.217 -36.436 -34.028 -99.200 -91.000 PHE 257 1.000 -33.980 -31.685 -30.627 -99.200 -91.000 HIS 266 0.900 -23.545 -29.216 -39.497 -99.200 -91.000 PHE 321 1.000 -30.086 -29.954 -47.538 -99.200 -91.000 PHE 359 1.000 -9.838 -9.296 -29.448 -99.200 -91.000 PHE 362 1.000 -9.313 -15.506 -38.362 -99.200 -91.000 PHE 369 1.000 -8.120 -13.992 -45.263 -99.200 -91.000 HIS 374 0.900 -13.233 -8.117 -54.865 -99.200 -91.000 PHE 382 1.000 -18.339 -17.561 -50.081 -99.200 -91.000 TYR 390 0.840 -1.692 -10.166 -32.512 -99.200 -91.000 HIS 416 0.900 -1.135 -34.893 -28.241 -99.200 -91.000 HIS 421 0.900 5.943 -45.234 -30.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpaA1 LYS 29 HA -0.03 -0.11 0.29 -0.75 4.32 3.72 3hpaA1 LYS 29 HB2 -0.04 -0.01 0.11 -0.04 1.87 1.88 3hpaA1 LYS 29 HB3 -0.04 0.05 -0.03 -0.04 1.79 1.73 3hpaA1 LYS 29 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.44 3hpaA1 LYS 29 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 3hpaA1 LYS 29 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 3hpaA1 LYS 29 HD3 -0.03 0.03 0.01 -0.04 1.68 1.66 3hpaA1 LYS 29 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.93 3hpaA1 LYS 29 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.90 3hpaA1 THR 30 H -0.03 0.02 0.22 -0.55 8.28 7.94 3hpaA1 THR 30 HA -0.18 0.48 1.21 -0.75 4.39 5.14 3hpaA1 THR 30 HB -0.12 0.07 0.11 -0.04 4.32 4.33 3hpaA1 THR 30 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 3hpaA1 LEU 31 H -0.23 0.69 0.38 -0.55 8.37 8.66 3hpaA1 LEU 31 HA -0.03 0.22 0.97 -0.75 4.35 4.76 3hpaA1 LEU 31 HB2 -0.04 0.12 -0.08 -0.04 1.64 1.60 3hpaA1 LEU 31 HB3 -0.06 -0.05 0.07 -0.04 1.64 1.56 3hpaA1 LEU 31 HG 0.03 -0.07 -0.44 -0.04 1.64 1.11 3hpaA1 LEU 31 HD13 -0.00 0.05 -0.12 -0.04 0.93 0.82 3hpaA1 LEU 31 HD23 0.10 0.03 -0.20 -0.04 0.89 0.77 3hpaA1 LEU 32 H 0.00 0.64 0.31 -0.55 8.37 8.77 3hpaA1 LEU 32 HA 0.06 0.35 1.16 -0.75 4.35 5.17 3hpaA1 LEU 32 HB2 0.20 0.01 -0.24 -0.04 1.64 1.57 3hpaA1 LEU 32 HB3 0.04 -0.08 -0.08 -0.04 1.64 1.48 3hpaA1 LEU 32 HG -0.03 -0.11 -0.60 -0.04 1.64 0.85 3hpaA1 LEU 32 HD13 0.04 0.04 -0.13 -0.04 0.93 0.84 3hpaA1 LEU 32 HD23 -0.02 -0.01 -0.50 -0.04 0.89 0.31 3hpaA1 VAL 33 H -0.05 0.70 0.36 -0.55 8.24 8.69 3hpaA1 VAL 33 HA -0.10 0.26 0.99 -0.75 4.13 4.53 3hpaA1 VAL 33 HB -0.22 -0.24 0.20 -0.04 2.12 1.82 3hpaA1 VAL 33 HG13 -0.22 0.02 -0.10 -0.04 0.97 0.63 3hpaA1 VAL 33 HG23 -0.22 0.02 -0.17 -0.04 0.95 0.54 3hpaA1 LYS 34 H -0.12 0.54 0.31 -0.55 8.42 8.60 3hpaA1 LYS 34 HA -0.20 0.16 0.70 -0.75 4.32 4.23 3hpaA1 LYS 34 HB2 -0.64 -0.03 -0.03 -0.04 1.87 1.13 3hpaA1 LYS 34 HB3 -0.22 0.14 -0.33 -0.04 1.79 1.34 3hpaA1 LYS 34 HG2 -0.11 -0.03 -0.18 -0.04 1.46 1.10 3hpaA1 LYS 34 HG3 -0.19 -0.06 -0.21 -0.04 1.46 0.95 3hpaA1 LYS 34 HD2 -0.20 0.02 -0.12 -0.04 1.69 1.36 3hpaA1 LYS 34 HD3 -0.10 0.10 -0.21 -0.04 1.68 1.42 3hpaA1 LYS 34 HE2 -0.01 -0.06 -0.16 -0.04 2.99 2.73 3hpaA1 LYS 34 HE3 0.09 -0.06 -0.09 -0.04 2.99 2.89 3hpaA1 HIS 35 H -0.28 0.15 -0.12 -0.55 8.41 7.62 3hpaA1 HIS 35 HA -0.02 0.01 0.15 -0.75 4.63 4.01 3hpaA1 HIS 35 HB2 -0.02 0.06 -0.18 -0.04 3.26 3.08 3hpaA1 HIS 35 HB3 -0.01 -0.03 0.13 -0.04 3.20 3.25 3hpaA1 HIS 35 HD2 -0.02 0.00 -0.17 -0.04 6.97 6.73 3hpaA1 HIS 35 HE1 -0.02 0.04 -0.06 -0.04 7.75 7.66 3hpaA1 ALA 36 H -0.03 0.49 -0.33 -0.55 8.40 7.99 3hpaA1 ALA 36 HA 0.05 0.21 0.18 -0.75 4.34 4.02 3hpaA1 ALA 36 HB3 -0.02 0.01 -0.12 -0.04 1.41 1.24 3hpaA1 ASP 37 H 0.07 0.26 0.37 -0.55 8.40 8.55 3hpaA1 ASP 37 HA 0.02 0.02 0.54 -0.75 4.63 4.46 3hpaA1 ASP 37 HB2 0.01 0.16 0.11 -0.04 2.71 2.94 3hpaA1 ASP 37 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 3hpaA1 VAL 38 H 0.02 0.41 0.15 -0.55 8.24 8.28 3hpaA1 VAL 38 HA 0.00 0.35 0.91 -0.75 4.13 4.63 3hpaA1 VAL 38 HB -0.01 -0.07 0.05 -0.04 2.12 2.05 3hpaA1 VAL 38 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 3hpaA1 VAL 38 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.67 3hpaA1 LEU 39 H -0.00 0.77 0.17 -0.55 8.37 8.76 3hpaA1 LEU 39 HA 0.00 0.35 0.97 -0.75 4.35 4.92 3hpaA1 LEU 39 HB2 -0.04 -0.02 -0.27 -0.04 1.64 1.26 3hpaA1 LEU 39 HB3 -0.03 -0.09 -0.01 -0.04 1.64 1.48 3hpaA1 LEU 39 HG -0.04 -0.07 -0.25 -0.04 1.64 1.24 3hpaA1 LEU 39 HD13 -0.05 0.04 -0.33 -0.04 0.93 0.54 3hpaA1 LEU 39 HD23 -0.11 -0.01 -0.31 -0.04 0.89 0.42 3hpaA1 VAL 40 H 0.03 0.51 0.21 -0.55 8.24 8.44 3hpaA1 VAL 40 HA 0.01 0.08 0.92 -0.75 4.13 4.39 3hpaA1 VAL 40 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 3hpaA1 VAL 40 HG13 0.04 0.00 0.12 -0.04 0.97 1.10 3hpaA1 VAL 40 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.83 3hpaA1 THR 41 H 0.01 0.61 0.32 -0.55 8.28 8.67 3hpaA1 THR 41 HA 0.01 0.17 0.73 -0.75 4.39 4.53 3hpaA1 THR 41 HB 0.00 0.37 0.14 -0.04 4.32 4.79 3hpaA1 THR 41 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.08 3hpaA1 MET 42 H 0.01 0.15 0.04 -0.55 8.47 8.12 3hpaA1 MET 42 HA 0.01 0.01 0.33 -0.75 4.52 4.12 3hpaA1 MET 42 HB2 0.02 0.15 -0.05 -0.04 2.15 2.23 3hpaA1 MET 42 HB3 0.01 0.07 0.35 -0.04 2.03 2.42 3hpaA1 MET 42 HG2 0.02 -0.09 -0.10 -0.04 2.63 2.42 3hpaA1 MET 42 HG3 0.02 0.09 0.04 -0.04 2.56 2.67 3hpaA1 MET 42 HE3 0.02 0.01 -0.10 -0.04 2.10 1.99 3hpaA1 ASP 43 H 0.01 -0.12 -0.27 -0.55 8.40 7.47 3hpaA1 ASP 43 HA 0.01 0.34 0.58 -0.75 4.63 4.81 3hpaA1 ASP 43 HB2 0.01 -0.07 0.13 -0.04 2.71 2.73 3hpaA1 ASP 43 HB3 0.01 0.25 -0.08 -0.04 2.70 2.83 3hpaA1 ASP 44 H 0.00 0.19 0.10 -0.55 8.40 8.14 3hpaA1 ASP 44 HA 0.00 0.15 0.35 -0.75 4.63 4.38 3hpaA1 ASP 44 HB2 0.00 -0.08 0.10 -0.04 2.71 2.69 3hpaA1 ASP 44 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 3hpaA1 THR 45 H 0.00 -0.01 -0.26 -0.55 8.28 7.46 3hpaA1 THR 45 HA 0.00 0.30 0.86 -0.75 4.39 4.80 3hpaA1 THR 45 HB 0.00 0.04 0.14 -0.04 4.32 4.46 3hpaA1 THR 45 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 3hpaA1 ARG 46 H 0.01 0.79 -0.44 -0.55 8.46 8.27 3hpaA1 ARG 46 HA 0.01 -0.06 0.27 -0.75 4.34 3.79 3hpaA1 ARG 46 HB2 0.01 0.12 -0.20 -0.04 1.90 1.79 3hpaA1 ARG 46 HB3 0.01 -0.08 0.17 -0.04 1.80 1.86 3hpaA1 ARG 46 HG2 0.01 0.11 -0.16 -0.04 1.67 1.58 3hpaA1 ARG 46 HG3 0.01 -0.03 -0.06 -0.04 1.67 1.55 3hpaA1 ARG 46 HD2 0.01 -0.06 0.01 -0.04 3.22 3.13 3hpaA1 ARG 46 HD3 0.01 -0.14 0.01 -0.04 3.22 3.05 3hpaA1 ARG 47 H 0.00 -0.08 -0.31 -0.55 8.46 7.52 3hpaA1 ARG 47 HA 0.00 0.15 0.34 -0.75 4.34 4.08 3hpaA1 ARG 47 HB2 -0.00 -0.06 0.03 -0.04 1.90 1.83 3hpaA1 ARG 47 HB3 -0.00 0.02 -0.05 -0.04 1.80 1.73 3hpaA1 ARG 47 HG2 0.00 0.10 -0.03 -0.04 1.67 1.69 3hpaA1 ARG 47 HG3 0.00 -0.13 -0.06 -0.04 1.67 1.44 3hpaA1 ARG 47 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 3hpaA1 ARG 47 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 3hpaA1 GLU 48 H 0.00 0.26 0.11 -0.55 8.60 8.42 3hpaA1 GLU 48 HA 0.01 0.18 0.85 -0.75 4.29 4.57 3hpaA1 GLU 48 HB2 0.01 -0.00 0.20 -0.04 2.09 2.25 3hpaA1 GLU 48 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 3hpaA1 GLU 48 HG2 0.01 0.02 -0.13 -0.04 2.34 2.20 3hpaA1 GLU 48 HG3 0.01 0.15 -0.06 -0.04 2.34 2.40 3hpaA1 LEU 49 H -0.00 0.61 0.20 -0.55 8.37 8.63 3hpaA1 LEU 49 HA -0.00 0.16 0.82 -0.75 4.35 4.57 3hpaA1 LEU 49 HB2 -0.02 -0.01 -0.06 -0.04 1.64 1.51 3hpaA1 LEU 49 HB3 -0.01 0.04 -0.07 -0.04 1.64 1.56 3hpaA1 LEU 49 HG -0.01 -0.06 -0.15 -0.04 1.64 1.38 3hpaA1 LEU 49 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 3hpaA1 LEU 49 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.78 3hpaA1 ARG 50 H 0.00 0.20 0.17 -0.55 8.46 8.28 3hpaA1 ARG 50 HA 0.00 0.36 1.01 -0.75 4.34 4.96 3hpaA1 ARG 50 HB2 0.00 -0.06 0.16 -0.04 1.90 1.96 3hpaA1 ARG 50 HB3 0.01 0.02 0.10 -0.04 1.80 1.88 3hpaA1 ARG 50 HG2 0.00 0.18 0.13 -0.04 1.67 1.94 3hpaA1 ARG 50 HG3 0.00 -0.06 -0.19 -0.04 1.67 1.38 3hpaA1 ARG 50 HD2 0.00 -0.02 0.02 -0.04 3.22 3.19 3hpaA1 ARG 50 HD3 0.00 -0.00 0.04 -0.04 3.22 3.22 3hpaA1 ASP 51 H 0.02 0.53 0.19 -0.55 8.40 8.59 3hpaA1 ASP 51 HA 0.06 0.10 0.20 -0.75 4.63 4.25 3hpaA1 ASP 51 HB2 0.03 -0.01 -0.08 -0.04 2.71 2.61 3hpaA1 ASP 51 HB3 0.04 0.11 0.29 -0.04 2.70 3.10 3hpaA1 ALA 52 H -0.00 0.34 -0.21 -0.55 8.40 7.98 3hpaA1 ALA 52 HA -0.04 0.01 0.96 -0.75 4.34 4.51 3hpaA1 ALA 52 HB3 -0.03 0.04 -0.30 -0.04 1.41 1.08 3hpaA1 GLY 53 H -0.07 0.58 0.17 -0.55 8.43 8.56 3hpaA1 GLY 53 HA2 -0.14 -0.01 0.34 -0.51 4.01 3.69 3hpaA1 GLY 53 HA3 -0.12 0.43 0.31 -0.51 4.01 4.12 3hpaA1 LEU 54 H -0.13 0.27 0.31 -0.55 8.37 8.28 3hpaA1 LEU 54 HA -0.05 0.28 1.04 -0.75 4.35 4.87 3hpaA1 LEU 54 HB2 -0.19 -0.05 -0.07 -0.04 1.64 1.29 3hpaA1 LEU 54 HB3 -0.10 0.06 -0.05 -0.04 1.64 1.52 3hpaA1 LEU 54 HG -0.27 -0.17 -0.51 -0.04 1.64 0.64 3hpaA1 LEU 54 HD13 -0.62 0.01 -0.22 -0.04 0.93 0.06 3hpaA1 LEU 54 HD23 -0.11 0.03 -0.16 -0.04 0.89 0.61 3hpaA1 TYR 55 H 0.07 0.72 0.35 -0.55 8.29 8.88 3hpaA1 TYR 55 HA -0.05 0.22 1.08 -0.75 4.56 5.06 3hpaA1 TYR 55 HB2 -0.05 0.03 0.03 -0.04 3.06 3.03 3hpaA1 TYR 55 HB3 -0.04 -0.11 0.19 -0.04 2.98 2.98 3hpaA1 TYR 55 HD2 -0.04 -0.01 -0.03 -0.04 7.15 7.03 3hpaA1 TYR 55 HE2 -0.03 0.00 -0.06 -0.04 6.85 6.73 3hpaA1 ILE 56 H -0.38 0.77 0.35 -0.55 8.25 8.44 3hpaA1 ILE 56 HA -0.22 0.13 1.17 -0.75 4.18 4.51 3hpaA1 ILE 56 HB -0.11 0.02 0.11 -0.04 1.89 1.86 3hpaA1 ILE 56 HG12 -0.04 -0.01 -0.30 -0.04 1.49 1.10 3hpaA1 ILE 56 HG13 -0.07 -0.15 -0.56 -0.04 1.21 0.39 3hpaA1 ILE 56 HG23 -0.10 0.02 -0.40 -0.04 0.93 0.41 3hpaA1 ILE 56 HD13 0.11 -0.00 -0.24 -0.04 0.88 0.71 3hpaA1 GLU 57 H -0.20 0.62 0.25 -0.55 8.60 8.73 3hpaA1 GLU 57 HA -0.20 0.18 0.93 -0.75 4.29 4.45 3hpaA1 GLU 57 HB2 -0.12 -0.00 0.16 -0.04 2.09 2.08 3hpaA1 GLU 57 HB3 -0.09 0.02 0.01 -0.04 1.99 1.88 3hpaA1 GLU 57 HG2 -0.10 0.03 -0.02 -0.04 2.34 2.21 3hpaA1 GLU 57 HG3 -0.26 -0.06 -0.20 -0.04 2.34 1.78 3hpaA1 ASP 58 H -0.11 1.08 0.33 -0.55 8.40 9.16 3hpaA1 ASP 58 HA -0.07 0.08 0.41 -0.75 4.63 4.30 3hpaA1 ASP 58 HB2 -0.09 0.06 0.09 -0.04 2.71 2.73 3hpaA1 ASP 58 HB3 -0.07 -0.01 0.22 -0.04 2.70 2.80 3hpaA1 ASN 59 H -0.14 0.11 0.24 -0.55 8.53 8.20 3hpaA1 ASN 59 HA -0.11 0.24 0.61 -0.75 4.76 4.75 3hpaA1 ASN 59 HB2 -0.09 -0.15 0.21 -0.04 2.88 2.82 3hpaA1 ASN 59 HB3 -0.07 0.13 0.06 -0.04 2.79 2.87 3hpaA1 ASN 59 HD21 0.07 0.03 0.03 -0.04 7.03 7.12 3hpaA1 ASN 59 HD22 0.02 0.05 0.11 -0.04 7.74 7.87 3hpaA1 ARG 60 H -0.20 0.59 -0.09 -0.55 8.46 8.20 3hpaA1 ARG 60 HA -0.32 0.22 1.07 -0.75 4.34 4.56 3hpaA1 ARG 60 HB2 -0.29 0.06 -0.01 -0.04 1.90 1.61 3hpaA1 ARG 60 HB3 -0.80 -0.01 -0.13 -0.04 1.80 0.82 3hpaA1 ARG 60 HG2 -0.20 0.19 0.15 -0.04 1.67 1.78 3hpaA1 ARG 60 HG3 -0.14 -0.10 -0.09 -0.04 1.67 1.30 3hpaA1 ARG 60 HD2 -0.12 0.00 -0.03 -0.04 3.22 3.03 3hpaA1 ARG 60 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.07 3hpaA1 ILE 61 H -0.07 0.68 0.17 -0.55 8.25 8.48 3hpaA1 ILE 61 HA -0.06 0.05 0.55 -0.75 4.18 3.97 3hpaA1 ILE 61 HB 0.00 0.11 0.03 -0.04 1.89 2.00 3hpaA1 ILE 61 HG12 0.00 -0.05 -0.18 -0.04 1.49 1.22 3hpaA1 ILE 61 HG13 0.01 0.01 -0.30 -0.04 1.21 0.88 3hpaA1 ILE 61 HG23 -0.01 -0.04 -0.45 -0.04 0.93 0.40 3hpaA1 ILE 61 HD13 0.03 0.00 -0.08 -0.04 0.88 0.80 3hpaA1 VAL 62 H -0.04 0.61 0.47 -0.55 8.24 8.72 3hpaA1 VAL 62 HA 0.01 0.11 0.98 -0.75 4.13 4.48 3hpaA1 VAL 62 HB 0.06 -0.03 0.08 -0.04 2.12 2.19 3hpaA1 VAL 62 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.84 3hpaA1 VAL 62 HG23 0.12 0.08 -0.05 -0.04 0.95 1.06 3hpaA1 ALA 63 H 0.05 0.34 0.30 -0.55 8.40 8.54 3hpaA1 ALA 63 HA 0.03 0.16 0.79 -0.75 4.34 4.56 3hpaA1 ALA 63 HB3 0.07 0.02 -0.05 -0.04 1.41 1.42 3hpaA1 VAL 64 H 0.00 0.31 0.16 -0.55 8.24 8.16 3hpaA1 VAL 64 HA -0.03 0.25 0.94 -0.75 4.13 4.54 3hpaA1 VAL 64 HB -0.01 -0.02 0.01 -0.04 2.12 2.05 3hpaA1 VAL 64 HG13 -0.04 0.04 -0.10 -0.04 0.97 0.83 3hpaA1 VAL 64 HG23 -0.02 -0.01 -0.54 -0.04 0.95 0.35 3hpaA1 GLY 65 H -0.04 0.45 0.20 -0.55 8.43 8.50 3hpaA1 GLY 65 HA2 -0.02 -0.02 0.25 -0.51 4.01 3.71 3hpaA1 GLY 65 HA3 -0.02 0.19 0.62 -0.51 4.01 4.29 3hpaA1 PRO 66 HA -0.02 0.15 0.47 -0.51 4.44 4.53 3hpaA1 PRO 66 HB2 -0.01 -0.08 0.09 -0.04 2.28 2.23 3hpaA1 PRO 66 HB3 -0.01 0.10 0.15 -0.04 2.02 2.22 3hpaA1 PRO 66 HG2 -0.01 0.06 0.10 -0.04 2.03 2.15 3hpaA1 PRO 66 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 3hpaA1 PRO 66 HD2 -0.02 0.15 0.19 -0.04 3.68 3.96 3hpaA1 PRO 66 HD3 -0.01 0.11 0.21 -0.04 3.65 3.92 3hpaA1 SER 67 H -0.03 0.56 0.43 -0.55 8.46 8.87 3hpaA1 SER 67 HA -0.09 0.13 0.33 -0.75 4.49 4.10 3hpaA1 SER 67 HB2 -0.06 0.09 0.11 -0.04 3.95 4.04 3hpaA1 SER 67 HB3 -0.28 0.08 -0.03 -0.04 3.93 3.66 3hpaA1 ALA 68 H -0.01 0.08 -0.17 -0.55 8.40 7.75 3hpaA1 ALA 68 HA -0.01 0.10 0.38 -0.75 4.34 4.06 3hpaA1 ALA 68 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 3hpaA1 GLU 69 H -0.03 0.19 -0.49 -0.55 8.60 7.72 3hpaA1 GLU 69 HA -0.03 0.09 0.52 -0.75 4.29 4.11 3hpaA1 GLU 69 HB2 -0.03 0.14 -0.02 -0.04 2.09 2.15 3hpaA1 GLU 69 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.97 3hpaA1 GLU 69 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 3hpaA1 GLU 69 HG3 -0.02 -0.11 -0.08 -0.04 2.34 2.09 3hpaA1 LEU 70 H -0.06 0.40 -0.58 -0.55 8.37 7.58 3hpaA1 LEU 70 HA -0.10 0.16 0.84 -0.75 4.35 4.49 3hpaA1 LEU 70 HB2 -0.07 -0.03 -0.11 -0.04 1.64 1.38 3hpaA1 LEU 70 HB3 -0.08 0.10 -0.14 -0.04 1.64 1.47 3hpaA1 LEU 70 HG -0.03 -0.02 -0.14 -0.04 1.64 1.40 3hpaA1 LEU 70 HD13 -0.03 0.05 -0.56 -0.04 0.93 0.35 3hpaA1 LEU 70 HD23 -0.01 0.00 -0.44 -0.04 0.89 0.40 3hpaA1 PRO 71 HA -0.18 0.00 0.39 -0.51 4.44 4.14 3hpaA1 PRO 71 HB2 -0.44 0.05 -0.01 -0.04 2.28 1.84 3hpaA1 PRO 71 HB3 -0.38 0.01 0.11 -0.04 2.02 1.72 3hpaA1 PRO 71 HG2 -1.75 0.02 0.04 -0.04 2.03 0.29 3hpaA1 PRO 71 HG3 -0.50 0.04 0.05 -0.04 2.03 1.58 3hpaA1 PRO 71 HD2 -0.31 0.06 0.09 -0.04 3.68 3.47 3hpaA1 PRO 71 HD3 -0.26 0.15 0.14 -0.04 3.65 3.63 3hpaA1 GLU 72 H -0.09 0.07 0.16 -0.55 8.60 8.19 3hpaA1 GLU 72 HA -0.06 0.19 0.57 -0.75 4.29 4.24 3hpaA1 GLU 72 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.04 3hpaA1 GLU 72 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 3hpaA1 GLU 72 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 3hpaA1 GLU 72 HG3 -0.05 0.07 0.01 -0.04 2.34 2.33 3hpaA1 THR 73 H -0.05 0.12 -0.11 -0.55 8.28 7.68 3hpaA1 THR 73 HA 0.00 0.17 0.59 -0.75 4.39 4.40 3hpaA1 THR 73 HB -0.00 -0.04 -0.12 -0.04 4.32 4.12 3hpaA1 THR 73 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 3hpaA1 ALA 74 H 0.03 0.38 0.08 -0.55 8.40 8.34 3hpaA1 ALA 74 HA 0.11 0.10 0.42 -0.75 4.34 4.21 3hpaA1 ALA 74 HB3 0.12 0.03 -0.28 -0.04 1.41 1.24 3hpaA1 ASP 75 H 0.02 0.15 0.17 -0.55 8.40 8.19 3hpaA1 ASP 75 HA 0.01 0.03 0.47 -0.75 4.63 4.38 3hpaA1 ASP 75 HB2 -0.01 0.25 0.28 -0.04 2.71 3.18 3hpaA1 ASP 75 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 3hpaA1 GLU 76 H -0.00 0.35 0.01 -0.55 8.60 8.42 3hpaA1 GLU 76 HA -0.01 0.15 0.82 -0.75 4.29 4.50 3hpaA1 GLU 76 HB2 -0.01 0.03 -0.06 -0.04 2.09 2.00 3hpaA1 GLU 76 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.00 3hpaA1 GLU 76 HG2 -0.02 -0.02 -0.14 -0.04 2.34 2.12 3hpaA1 GLU 76 HG3 -0.01 0.03 0.08 -0.04 2.34 2.39 3hpaA1 VAL 77 H -0.01 0.24 0.11 -0.55 8.24 8.02 3hpaA1 VAL 77 HA -0.02 0.34 1.14 -0.75 4.13 4.83 3hpaA1 VAL 77 HB -0.02 0.03 -0.09 -0.04 2.12 2.00 3hpaA1 VAL 77 HG13 0.01 0.03 -0.22 -0.04 0.97 0.75 3hpaA1 VAL 77 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 3hpaA1 LEU 78 H -0.06 0.79 0.30 -0.55 8.37 8.85 3hpaA1 LEU 78 HA -0.15 0.17 0.90 -0.75 4.35 4.51 3hpaA1 LEU 78 HB2 -0.11 -0.02 0.15 -0.04 1.64 1.61 3hpaA1 LEU 78 HB3 -0.32 -0.02 -0.07 -0.04 1.64 1.20 3hpaA1 LEU 78 HG -0.09 -0.00 -0.31 -0.04 1.64 1.20 3hpaA1 LEU 78 HD13 -0.04 -0.00 -0.16 -0.04 0.93 0.68 3hpaA1 LEU 78 HD23 -0.42 0.02 -0.07 -0.04 0.89 0.38 3hpaA1 ASP 79 H -0.08 0.25 0.02 -0.55 8.40 8.05 3hpaA1 ASP 79 HA -0.03 0.13 0.70 -0.75 4.63 4.68 3hpaA1 ASP 79 HB2 0.03 0.03 0.02 -0.04 2.71 2.75 3hpaA1 ASP 79 HB3 0.01 0.02 0.19 -0.04 2.70 2.87 3hpaA1 LEU 80 H -0.07 0.48 0.13 -0.55 8.37 8.36 3hpaA1 LEU 80 HA -0.25 0.23 0.66 -0.75 4.35 4.24 3hpaA1 LEU 80 HB2 -0.08 -0.01 -0.02 -0.04 1.64 1.49 3hpaA1 LEU 80 HB3 -0.14 -0.08 0.05 -0.04 1.64 1.44 3hpaA1 LEU 80 HG -0.20 0.11 -0.26 -0.04 1.64 1.24 3hpaA1 LEU 80 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 3hpaA1 LEU 80 HD23 -0.55 0.03 -0.27 -0.04 0.89 0.05 3hpaA1 ARG 81 H 0.07 0.11 -0.47 -0.55 8.46 7.61 3hpaA1 ARG 81 HA 0.10 0.29 0.46 -0.75 4.34 4.44 3hpaA1 ARG 81 HB2 0.06 0.00 0.06 -0.04 1.90 1.98 3hpaA1 ARG 81 HB3 0.06 0.01 0.01 -0.04 1.80 1.85 3hpaA1 ARG 81 HG2 0.03 -0.02 -0.06 -0.04 1.67 1.59 3hpaA1 ARG 81 HG3 0.03 0.00 0.12 -0.04 1.67 1.78 3hpaA1 ARG 81 HD2 -0.09 0.01 0.02 -0.04 3.22 3.11 3hpaA1 ARG 81 HD3 -0.04 0.00 -0.01 -0.04 3.22 3.14 3hpaA1 GLY 82 H 0.07 0.13 0.26 -0.55 8.43 8.35 3hpaA1 GLY 82 HA2 0.01 0.00 0.38 -0.51 4.01 3.89 3hpaA1 GLY 82 HA3 0.05 0.11 0.49 -0.51 4.01 4.16 3hpaA1 HIS 83 H 0.21 0.27 -0.02 -0.55 8.41 8.32 3hpaA1 HIS 83 HA 0.03 0.16 1.33 -0.75 4.63 5.40 3hpaA1 HIS 83 HB2 0.05 0.18 0.06 -0.04 3.26 3.51 3hpaA1 HIS 83 HB3 0.08 -0.03 -0.08 -0.04 3.20 3.13 3hpaA1 HIS 83 HD2 0.15 -0.12 -0.43 -0.04 6.97 6.52 3hpaA1 HIS 83 HE1 0.11 0.03 -0.08 -0.04 7.75 7.76 3hpaA1 LEU 84 H 0.12 0.68 0.42 -0.55 8.37 9.04 3hpaA1 LEU 84 HA 0.04 0.12 0.89 -0.75 4.35 4.64 3hpaA1 LEU 84 HB2 -0.09 -0.03 0.04 -0.04 1.64 1.52 3hpaA1 LEU 84 HB3 0.06 -0.02 0.20 -0.04 1.64 1.84 3hpaA1 LEU 84 HG 0.17 0.01 -0.38 -0.04 1.64 1.40 3hpaA1 LEU 84 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 3hpaA1 LEU 84 HD23 -0.08 0.03 -0.08 -0.04 0.89 0.72 3hpaA1 VAL 85 H 0.06 0.75 0.40 -0.55 8.24 8.90 3hpaA1 VAL 85 HA 0.17 0.34 1.27 -0.75 4.13 5.15 3hpaA1 VAL 85 HB -0.05 0.06 -0.04 -0.04 2.12 2.05 3hpaA1 VAL 85 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 3hpaA1 VAL 85 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.85 3hpaA1 ILE 86 H 0.20 0.73 0.37 -0.55 8.25 9.00 3hpaA1 ILE 86 HA 0.09 0.23 0.90 -0.75 4.18 4.65 3hpaA1 ILE 86 HB 0.29 -0.04 -0.01 -0.04 1.89 2.09 3hpaA1 ILE 86 HG12 0.08 0.01 -0.01 -0.04 1.49 1.53 3hpaA1 ILE 86 HG13 0.14 -0.12 -0.59 -0.04 1.21 0.60 3hpaA1 ILE 86 HG23 0.13 0.10 -0.12 -0.04 0.93 1.00 3hpaA1 ILE 86 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.81 3hpaA1 PRO 87 HA 0.13 0.12 0.53 -0.51 4.44 4.72 3hpaA1 PRO 87 HB2 0.06 0.02 -0.27 -0.04 2.28 2.05 3hpaA1 PRO 87 HB3 0.06 -0.05 -0.16 -0.04 2.02 1.83 3hpaA1 PRO 87 HG2 0.06 0.02 -0.05 -0.04 2.03 2.02 3hpaA1 PRO 87 HG3 0.04 0.10 -0.11 -0.04 2.03 2.02 3hpaA1 PRO 87 HD2 0.07 -0.03 0.17 -0.04 3.68 3.85 3hpaA1 PRO 87 HD3 0.05 0.41 0.15 -0.04 3.65 4.22 3hpaA1 GLY 88 H 0.11 0.31 -0.07 -0.55 8.43 8.23 3hpaA1 GLY 88 HA2 0.07 0.05 0.32 -0.51 4.01 3.95 3hpaA1 GLY 88 HA3 0.04 -0.04 0.21 -0.51 4.01 3.71 3hpaA1 LEU 89 H 0.07 0.56 0.36 -0.55 8.37 8.82 3hpaA1 LEU 89 HA 0.05 0.22 0.56 -0.75 4.35 4.42 3hpaA1 LEU 89 HB2 0.07 -0.12 -0.19 -0.04 1.64 1.36 3hpaA1 LEU 89 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.61 3hpaA1 LEU 89 HG 0.14 0.07 0.03 -0.04 1.64 1.84 3hpaA1 LEU 89 HD13 0.14 -0.03 -0.14 -0.04 0.93 0.86 3hpaA1 LEU 89 HD23 0.07 0.01 -0.09 -0.04 0.89 0.84 3hpaA1 VAL 90 H 0.00 0.85 0.41 -0.55 8.24 8.95 3hpaA1 VAL 90 HA -0.02 0.15 0.98 -0.75 4.13 4.50 3hpaA1 VAL 90 HB -0.06 -0.04 0.09 -0.04 2.12 2.06 3hpaA1 VAL 90 HG13 -0.15 -0.01 -0.39 -0.04 0.97 0.39 3hpaA1 VAL 90 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.79 3hpaA1 ASN 91 H 0.00 0.75 0.32 -0.55 8.53 9.06 3hpaA1 ASN 91 HA 0.02 0.14 0.79 -0.75 4.76 4.95 3hpaA1 ASN 91 HB2 0.05 0.00 0.04 -0.04 2.88 2.93 3hpaA1 ASN 91 HB3 0.08 0.00 0.22 -0.04 2.79 3.05 3hpaA1 ASN 91 HD21 0.11 -0.00 -0.11 -0.04 7.03 6.99 3hpaA1 ASN 91 HD22 0.21 0.10 -0.10 -0.04 7.74 7.91 3hpaA1 THR 92 H 0.03 0.83 0.42 -0.55 8.28 9.01 3hpaA1 THR 92 HA -0.04 0.24 0.99 -0.75 4.39 4.82 3hpaA1 THR 92 HB -0.30 0.04 -0.05 -0.04 4.32 3.96 3hpaA1 THR 92 HG23 -0.25 0.06 -0.23 -0.04 1.22 0.76 3hpaA1 HIS 93 H 0.14 0.10 -0.06 -0.55 8.41 8.05 3hpaA1 HIS 93 HA 0.15 0.17 0.22 -0.75 4.63 4.41 3hpaA1 HIS 93 HB2 0.17 0.22 -0.28 -0.04 3.26 3.34 3hpaA1 HIS 93 HB3 0.03 -0.14 -0.17 -0.04 3.20 2.87 3hpaA1 HIS 93 HD2 -0.06 -0.04 -0.18 -0.04 6.97 6.63 3hpaA1 HIS 93 HE1 -0.06 0.06 -0.11 -0.04 7.75 7.60 3hpaA1 HIS 94 H -0.36 0.36 -0.04 -0.55 8.41 7.83 3hpaA1 HIS 94 HA -0.25 0.02 0.20 -0.75 4.63 3.86 3hpaA1 HIS 94 HB2 -0.02 0.15 -0.48 -0.04 3.26 2.87 3hpaA1 HIS 94 HB3 -0.02 -0.09 -0.12 -0.04 3.20 2.93 3hpaA1 HIS 94 HD2 0.01 0.06 -0.10 -0.04 6.97 6.89 3hpaA1 HIS 94 HE1 -0.02 -0.03 -0.14 -0.04 7.75 7.52 3hpaA1 HIS 95 H 0.63 0.29 -0.34 -0.55 8.41 8.45 3hpaA1 HIS 95 HA 0.02 0.17 0.50 -0.75 4.63 4.57 3hpaA1 HIS 95 HB2 -0.08 -0.15 0.18 -0.04 3.26 3.16 3hpaA1 HIS 95 HB3 -0.42 0.03 0.13 -0.04 3.20 2.89 3hpaA1 HIS 95 HD2 0.21 -0.15 -0.05 -0.04 6.97 6.94 3hpaA1 HIS 95 HE1 0.38 0.06 0.03 -0.04 7.75 8.17 3hpaA1 MET 96 H -0.10 0.20 -0.10 -0.55 8.47 7.93 3hpaA1 MET 96 HA -0.34 0.10 0.34 -0.75 4.52 3.87 3hpaA1 MET 96 HB2 -0.10 -0.02 0.01 -0.04 2.15 1.99 3hpaA1 MET 96 HB3 -0.19 0.13 -0.11 -0.04 2.03 1.83 3hpaA1 MET 96 HG2 -0.85 0.05 -0.05 -0.04 2.63 1.74 3hpaA1 MET 96 HG3 -0.46 -0.11 -0.04 -0.04 2.56 1.90 3hpaA1 MET 96 HE3 -0.22 -0.00 0.02 -0.04 2.10 1.85 3hpaA1 TYR 97 H 0.02 0.08 -0.26 -0.55 8.29 7.58 3hpaA1 TYR 97 HA -0.08 0.11 0.27 -0.75 4.56 4.10 3hpaA1 TYR 97 HB2 -0.20 0.07 0.01 -0.04 3.06 2.90 3hpaA1 TYR 97 HB3 -0.20 0.00 0.04 -0.04 2.98 2.78 3hpaA1 TYR 97 HD2 -0.42 -0.03 -0.18 -0.04 7.15 6.48 3hpaA1 TYR 97 HE2 -1.97 0.05 -0.03 -0.04 6.85 4.86 3hpaA1 GLN 98 H -0.74 0.41 -0.50 -0.55 8.47 7.10 3hpaA1 GLN 98 HA -0.21 0.12 0.42 -0.75 4.36 3.93 3hpaA1 GLN 98 HB2 -0.22 0.11 0.13 -0.04 2.15 2.12 3hpaA1 GLN 98 HB3 0.03 -0.05 -0.03 -0.04 2.02 1.93 3hpaA1 GLN 98 HG2 -0.19 0.10 -0.01 -0.04 2.40 2.26 3hpaA1 GLN 98 HG3 -1.79 -0.04 -0.03 -0.04 2.39 0.49 3hpaA1 GLN 98 HE21 0.09 0.03 -0.03 -0.04 6.97 7.02 3hpaA1 GLN 98 HE22 -0.71 0.02 -0.02 -0.04 7.69 6.94 3hpaA1 SER 99 H -0.02 0.65 -0.34 -0.55 8.46 8.20 3hpaA1 SER 99 HA 0.10 0.08 0.31 -0.75 4.49 4.23 3hpaA1 SER 99 HB2 0.08 -0.00 0.04 -0.04 3.95 4.02 3hpaA1 SER 99 HB3 0.06 -0.05 0.11 -0.04 3.93 4.01 3hpaA1 LEU 100 H 0.07 0.28 -0.55 -0.55 8.37 7.64 3hpaA1 LEU 100 HA -0.03 0.11 0.50 -0.75 4.35 4.17 3hpaA1 LEU 100 HB2 0.06 0.13 0.04 -0.04 1.64 1.83 3hpaA1 LEU 100 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.57 3hpaA1 LEU 100 HG -0.11 -0.07 -0.02 -0.04 1.64 1.40 3hpaA1 LEU 100 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 3hpaA1 LEU 100 HD23 -0.62 -0.01 -0.01 -0.04 0.89 0.20 3hpaA1 THR 101 H 0.12 0.39 -0.41 -0.55 8.28 7.84 3hpaA1 THR 101 HA 0.05 0.23 0.87 -0.75 4.39 4.79 3hpaA1 THR 101 HB -0.01 -0.04 0.11 -0.04 4.32 4.34 3hpaA1 THR 101 HG23 0.14 -0.01 -0.21 -0.04 1.22 1.10 3hpaA1 ARG 102 H 0.07 0.23 -0.17 -0.55 8.46 8.04 3hpaA1 ARG 102 HA 0.09 0.16 0.83 -0.75 4.34 4.67 3hpaA1 ARG 102 HB2 0.07 -0.02 -0.02 -0.04 1.90 1.89 3hpaA1 ARG 102 HB3 0.08 0.01 0.08 -0.04 1.80 1.92 3hpaA1 ARG 102 HG2 0.10 0.08 -0.13 -0.04 1.67 1.68 3hpaA1 ARG 102 HG3 0.11 -0.07 -0.24 -0.04 1.67 1.43 3hpaA1 ARG 102 HD2 0.11 0.21 0.10 -0.04 3.22 3.60 3hpaA1 ARG 102 HD3 0.08 -0.07 -0.01 -0.04 3.22 3.18 3hpaA1 ALA 103 H 0.08 0.18 0.13 -0.55 8.40 8.24 3hpaA1 ALA 103 HA 0.05 0.05 0.27 -0.75 4.34 3.95 3hpaA1 ALA 103 HB3 0.04 0.04 -0.03 -0.04 1.41 1.41 3hpaA1 VAL 104 H -0.01 0.08 -0.48 -0.55 8.24 7.28 3hpaA1 VAL 104 HA -0.03 0.18 0.42 -0.75 4.13 3.94 3hpaA1 VAL 104 HB -0.14 -0.05 0.02 -0.04 2.12 1.91 3hpaA1 VAL 104 HG13 -0.12 -0.07 -0.12 -0.04 0.97 0.62 3hpaA1 VAL 104 HG23 -0.08 0.03 -0.13 -0.04 0.95 0.73 3hpaA1 PRO 105 HA -0.00 0.09 0.38 -0.51 4.44 4.40 3hpaA1 PRO 105 HB2 -0.03 -0.02 0.07 -0.04 2.28 2.26 3hpaA1 PRO 105 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 3hpaA1 PRO 105 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 3hpaA1 PRO 105 HG3 -0.01 0.09 0.12 -0.04 2.03 2.20 3hpaA1 PRO 105 HD2 -0.04 0.06 0.19 -0.04 3.68 3.85 3hpaA1 PRO 105 HD3 -0.02 0.27 0.30 -0.04 3.65 4.16 3hpaA1 ALA 106 H -0.06 0.13 -0.21 -0.55 8.40 7.72 3hpaA1 ALA 106 HA -0.02 0.13 0.47 -0.75 4.34 4.16 3hpaA1 ALA 106 HB3 -0.07 0.01 0.00 -0.04 1.41 1.31 3hpaA1 ALA 107 H -0.07 0.31 -0.37 -0.55 8.40 7.73 3hpaA1 ALA 107 HA 0.02 0.10 0.69 -0.75 4.34 4.39 3hpaA1 ALA 107 HB3 -0.24 0.01 0.03 -0.04 1.41 1.18 3hpaA1 GLN 108 H 0.03 0.31 -0.21 -0.55 8.47 8.05 3hpaA1 GLN 108 HA 0.10 0.02 0.28 -0.75 4.36 4.00 3hpaA1 GLN 108 HB2 0.03 0.10 0.05 -0.04 2.15 2.29 3hpaA1 GLN 108 HB3 0.04 -0.01 -0.08 -0.04 2.02 1.93 3hpaA1 GLN 108 HG2 0.04 -0.08 -0.06 -0.04 2.40 2.26 3hpaA1 GLN 108 HG3 0.03 0.15 -0.38 -0.04 2.39 2.14 3hpaA1 GLN 108 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.85 3hpaA1 GLN 108 HE22 0.01 0.28 -0.36 -0.04 7.69 7.58 3hpaA1 ASN 109 H 0.05 0.12 -0.31 -0.55 8.53 7.85 3hpaA1 ASN 109 HA 0.04 0.30 0.91 -0.75 4.76 5.26 3hpaA1 ASN 109 HB2 0.03 -0.03 0.04 -0.04 2.88 2.88 3hpaA1 ASN 109 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 3hpaA1 ASN 109 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.93 3hpaA1 ASN 109 HD22 0.02 0.00 -0.04 -0.04 7.74 7.68 3hpaA1 ALA 110 H 0.12 0.34 -0.27 -0.55 8.40 8.04 3hpaA1 ALA 110 HA 0.06 0.12 0.79 -0.75 4.34 4.55 3hpaA1 ALA 110 HB3 0.13 0.00 0.04 -0.04 1.41 1.55 3hpaA1 GLU 111 H 0.08 0.02 0.20 -0.55 8.60 8.35 3hpaA1 GLU 111 HA -0.02 0.33 0.74 -0.75 4.29 4.59 3hpaA1 GLU 111 HB2 -0.00 0.10 0.15 -0.04 2.09 2.29 3hpaA1 GLU 111 HB3 0.04 0.08 0.11 -0.04 1.99 2.19 3hpaA1 GLU 111 HG2 0.05 -0.20 -0.15 -0.04 2.34 2.00 3hpaA1 GLU 111 HG3 0.10 0.10 0.03 -0.04 2.34 2.53 3hpaA1 LEU 112 H -0.14 0.26 0.14 -0.55 8.37 8.07 3hpaA1 LEU 112 HA -0.13 0.12 0.26 -0.75 4.35 3.84 3hpaA1 LEU 112 HB2 -0.31 0.12 0.13 -0.04 1.64 1.54 3hpaA1 LEU 112 HB3 -0.49 -0.06 0.08 -0.04 1.64 1.13 3hpaA1 LEU 112 HG -0.35 -0.01 -0.23 -0.04 1.64 1.01 3hpaA1 LEU 112 HD13 -0.28 0.01 0.01 -0.04 0.93 0.63 3hpaA1 LEU 112 HD23 -0.34 0.00 -0.06 -0.04 0.89 0.45 3hpaA1 PHE 113 H -0.04 0.09 -0.20 -0.55 8.34 7.65 3hpaA1 PHE 113 HA 0.11 0.11 0.52 -0.75 4.62 4.60 3hpaA1 PHE 113 HB2 0.04 -0.01 0.08 -0.04 3.15 3.22 3hpaA1 PHE 113 HB3 0.05 0.06 0.00 -0.04 3.06 3.13 3hpaA1 PHE 113 HD2 0.04 0.02 0.01 -0.04 7.28 7.30 3hpaA1 PHE 113 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 3hpaA1 PHE 113 HZ -0.01 0.01 -0.05 -0.04 7.32 7.24 3hpaA1 GLY 114 H 0.19 0.17 -0.03 -0.55 8.43 8.21 3hpaA1 GLY 114 HA2 0.11 0.07 0.48 -0.51 4.01 4.16 3hpaA1 GLY 114 HA3 0.11 0.07 0.32 -0.51 4.01 4.00 3hpaA1 TRP 115 H 0.27 0.58 -0.18 -0.55 7.97 8.10 3hpaA1 TRP 115 HA -0.07 0.05 0.31 -0.75 4.62 4.15 3hpaA1 TRP 115 HB2 -0.04 0.09 -0.24 -0.04 3.23 3.00 3hpaA1 TRP 115 HB3 -0.06 0.07 -0.02 -0.04 3.23 3.19 3hpaA1 TRP 115 HD1 -0.03 0.26 0.04 -0.04 7.22 7.46 3hpaA1 TRP 115 HE1 0.02 0.34 0.00 -0.04 10.20 10.52 3hpaA1 TRP 115 HE3 -0.04 0.07 -0.21 -0.04 7.59 7.37 3hpaA1 TRP 115 HZ2 0.14 -0.13 -0.54 -0.04 7.44 6.87 3hpaA1 TRP 115 HZ3 0.15 -0.03 -0.10 -0.04 7.13 7.11 3hpaA1 TRP 115 HH2 0.24 -0.10 -0.12 -0.04 7.19 7.17 3hpaA1 LEU 116 H 0.32 0.47 -0.34 -0.55 8.37 8.27 3hpaA1 LEU 116 HA -0.16 -0.01 0.38 -0.75 4.35 3.81 3hpaA1 LEU 116 HB2 0.28 0.10 0.21 -0.04 1.64 2.19 3hpaA1 LEU 116 HB3 0.38 -0.04 -0.06 -0.04 1.64 1.87 3hpaA1 LEU 116 HG 0.48 0.07 0.04 -0.04 1.64 2.19 3hpaA1 LEU 116 HD13 0.13 -0.04 -0.10 -0.04 0.93 0.88 3hpaA1 LEU 116 HD23 0.34 -0.02 -0.04 -0.04 0.89 1.13 3hpaA1 THR 117 H 0.14 0.61 0.04 -0.55 8.28 8.52 3hpaA1 THR 117 HA 0.16 0.01 0.39 -0.75 4.39 4.20 3hpaA1 THR 117 HB 0.05 -0.01 0.05 -0.04 4.32 4.36 3hpaA1 THR 117 HG23 0.13 0.09 0.08 -0.04 1.22 1.48 3hpaA1 ASN 118 H -0.09 0.58 -0.19 -0.55 8.53 8.29 3hpaA1 ASN 118 HA -0.12 0.08 0.48 -0.75 4.76 4.45 3hpaA1 ASN 118 HB2 -0.19 0.15 0.03 -0.04 2.88 2.82 3hpaA1 ASN 118 HB3 -0.19 -0.08 -0.10 -0.04 2.79 2.38 3hpaA1 ASN 118 HD21 -0.04 -0.00 -0.02 -0.04 7.03 6.92 3hpaA1 ASN 118 HD22 -0.08 -0.00 -0.01 -0.04 7.74 7.61 3hpaA1 LEU 119 H -0.57 0.55 -0.07 -0.55 8.37 7.74 3hpaA1 LEU 119 HA -0.86 0.01 0.41 -0.75 4.35 3.15 3hpaA1 LEU 119 HB2 -1.51 0.16 0.16 -0.04 1.64 0.40 3hpaA1 LEU 119 HB3 -3.00 -0.11 -0.00 -0.04 1.64 -1.52 3hpaA1 LEU 119 HG -0.97 0.05 0.09 -0.04 1.64 0.77 3hpaA1 LEU 119 HD13 -2.03 -0.01 -0.04 -0.04 0.93 -1.19 3hpaA1 LEU 119 HD23 -0.65 -0.02 0.03 -0.04 0.89 0.21 3hpaA1 TYR 120 H -0.42 0.66 -0.22 -0.55 8.29 7.76 3hpaA1 TYR 120 HA -0.04 -0.06 0.42 -0.75 4.56 4.12 3hpaA1 TYR 120 HB2 -0.08 0.18 0.10 -0.04 3.06 3.23 3hpaA1 TYR 120 HB3 0.00 -0.03 -0.06 -0.04 2.98 2.85 3hpaA1 TYR 120 HD2 0.19 -0.00 -0.14 -0.04 7.15 7.16 3hpaA1 TYR 120 HE2 0.32 -0.05 -0.08 -0.04 6.85 7.01 3hpaA1 LYS 121 H -0.11 0.40 -0.36 -0.55 8.42 7.79 3hpaA1 LYS 121 HA -0.00 0.01 0.38 -0.75 4.32 3.95 3hpaA1 LYS 121 HB2 -0.09 0.20 0.12 -0.04 1.87 2.06 3hpaA1 LYS 121 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.79 3hpaA1 LYS 121 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.39 3hpaA1 LYS 121 HG3 -0.03 0.39 0.21 -0.04 1.46 1.98 3hpaA1 LYS 121 HD2 -0.06 -0.03 0.05 -0.04 1.69 1.61 3hpaA1 LYS 121 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 3hpaA1 LYS 121 HE2 -0.02 0.01 -0.17 -0.04 2.99 2.77 3hpaA1 LYS 121 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.83 3hpaA1 ILE 122 H -0.26 0.25 -0.47 -0.55 8.25 7.22 3hpaA1 ILE 122 HA 0.06 0.14 0.60 -0.75 4.18 4.23 3hpaA1 ILE 122 HB -0.44 0.08 0.17 -0.04 1.89 1.66 3hpaA1 ILE 122 HG12 -0.12 0.01 -0.05 -0.04 1.49 1.30 3hpaA1 ILE 122 HG13 -0.22 0.14 -0.00 -0.04 1.21 1.09 3hpaA1 ILE 122 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.67 3hpaA1 ILE 122 HD13 -0.24 -0.03 -0.04 -0.04 0.88 0.53 3hpaA1 TRP 123 H -0.27 0.71 0.15 -0.55 7.97 8.01 3hpaA1 TRP 123 HA -0.00 -0.01 0.28 -0.75 4.62 4.12 3hpaA1 TRP 123 HB2 0.03 0.06 0.04 -0.04 3.23 3.32 3hpaA1 TRP 123 HB3 -0.09 -0.09 0.02 -0.04 3.23 3.02 3hpaA1 TRP 123 HD1 0.04 -0.00 -0.10 -0.04 7.22 7.12 3hpaA1 TRP 123 HE1 -0.07 0.00 -0.03 -0.04 10.20 10.07 3hpaA1 TRP 123 HE3 -0.30 0.02 -0.13 -0.04 7.59 7.14 3hpaA1 TRP 123 HZ2 -0.36 -0.01 -0.02 -0.04 7.44 7.01 3hpaA1 TRP 123 HZ3 -0.53 -0.00 -0.08 -0.04 7.13 6.47 3hpaA1 TRP 123 HH2 -0.52 -0.01 -0.08 -0.04 7.19 6.53 3hpaA1 ALA 124 H 0.10 0.42 -0.67 -0.55 8.40 7.70 3hpaA1 ALA 124 HA 0.02 -0.05 0.39 -0.75 4.34 3.95 3hpaA1 ALA 124 HB3 -0.12 0.04 0.04 -0.04 1.41 1.33 3hpaA1 HIS 125 H 0.13 0.51 -0.47 -0.55 8.41 8.04 3hpaA1 HIS 125 HA 0.02 0.15 0.80 -0.75 4.63 4.84 3hpaA1 HIS 125 HB2 0.02 0.14 0.08 -0.04 3.26 3.45 3hpaA1 HIS 125 HB3 0.01 -0.09 0.15 -0.04 3.20 3.23 3hpaA1 HIS 125 HD2 -0.01 0.19 0.13 -0.04 6.97 7.23 3hpaA1 HIS 125 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.61 3hpaA1 LEU 126 H 0.07 0.39 -0.26 -0.55 8.37 8.02 3hpaA1 LEU 126 HA 0.05 -0.04 0.37 -0.75 4.35 3.98 3hpaA1 LEU 126 HB2 -0.03 0.27 0.12 -0.04 1.64 1.96 3hpaA1 LEU 126 HB3 -0.06 -0.03 -0.16 -0.04 1.64 1.35 3hpaA1 LEU 126 HG -0.07 -0.09 -0.06 -0.04 1.64 1.39 3hpaA1 LEU 126 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 3hpaA1 LEU 126 HD23 -0.15 -0.00 0.01 -0.04 0.89 0.70 3hpaA1 THR 127 H 0.01 0.01 0.19 -0.55 8.28 7.95 3hpaA1 THR 127 HA 0.01 0.43 0.90 -0.75 4.39 4.98 3hpaA1 THR 127 HB 0.02 0.05 0.15 -0.04 4.32 4.49 3hpaA1 THR 127 HG23 0.03 0.07 -0.09 -0.04 1.22 1.19 3hpaA1 PRO 128 HA 0.02 -0.01 0.42 -0.51 4.44 4.36 3hpaA1 PRO 128 HB2 0.02 -0.01 0.08 -0.04 2.28 2.33 3hpaA1 PRO 128 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 3hpaA1 PRO 128 HG2 0.02 0.09 0.03 -0.04 2.03 2.13 3hpaA1 PRO 128 HG3 0.03 0.08 -0.36 -0.04 2.03 1.74 3hpaA1 PRO 128 HD2 0.02 0.06 0.22 -0.04 3.68 3.93 3hpaA1 PRO 128 HD3 0.02 0.45 0.22 -0.04 3.65 4.29 3hpaA1 GLU 129 H 0.01 0.20 -0.14 -0.55 8.60 8.12 3hpaA1 GLU 129 HA 0.01 0.10 0.44 -0.75 4.29 4.09 3hpaA1 GLU 129 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 3hpaA1 GLU 129 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 3hpaA1 GLU 129 HG2 0.01 -0.02 -0.33 -0.04 2.34 1.95 3hpaA1 GLU 129 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 3hpaA1 MET 130 H 0.00 0.11 -0.23 -0.55 8.47 7.81 3hpaA1 MET 130 HA -0.01 0.05 0.40 -0.75 4.52 4.20 3hpaA1 MET 130 HB2 0.00 0.01 0.20 -0.04 2.15 2.32 3hpaA1 MET 130 HB3 -0.00 0.03 0.01 -0.04 2.03 2.03 3hpaA1 MET 130 HG2 -0.02 0.02 0.02 -0.04 2.63 2.60 3hpaA1 MET 130 HG3 0.00 -0.04 0.06 -0.04 2.56 2.55 3hpaA1 MET 130 HE3 0.01 0.03 -0.01 -0.04 2.10 2.09 3hpaA1 ILE 131 H -0.00 0.48 -0.24 -0.55 8.25 7.95 3hpaA1 ILE 131 HA 0.00 -0.03 0.37 -0.75 4.18 3.76 3hpaA1 ILE 131 HB 0.01 0.17 0.10 -0.04 1.89 2.12 3hpaA1 ILE 131 HG12 -0.03 0.24 -0.08 -0.04 1.49 1.58 3hpaA1 ILE 131 HG13 -0.04 -0.04 -0.07 -0.04 1.21 1.02 3hpaA1 ILE 131 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 3hpaA1 ILE 131 HD13 -0.12 -0.02 -0.08 -0.04 0.88 0.62 3hpaA1 GLU 132 H 0.01 0.40 -0.21 -0.55 8.60 8.25 3hpaA1 GLU 132 HA -0.01 0.12 0.43 -0.75 4.29 4.08 3hpaA1 GLU 132 HB2 0.01 0.01 0.14 -0.04 2.09 2.20 3hpaA1 GLU 132 HB3 0.01 0.07 0.22 -0.04 1.99 2.24 3hpaA1 GLU 132 HG2 -0.01 -0.04 -0.22 -0.04 2.34 2.02 3hpaA1 GLU 132 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 3hpaA1 VAL 133 H 0.01 0.74 0.05 -0.55 8.24 8.49 3hpaA1 VAL 133 HA 0.03 0.04 0.41 -0.75 4.13 3.86 3hpaA1 VAL 133 HB 0.03 0.03 0.09 -0.04 2.12 2.22 3hpaA1 VAL 133 HG13 0.16 -0.01 -0.16 -0.04 0.97 0.92 3hpaA1 VAL 133 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 3hpaA1 SER 134 H 0.04 0.71 -0.11 -0.55 8.46 8.56 3hpaA1 SER 134 HA 0.31 0.01 0.33 -0.75 4.49 4.38 3hpaA1 SER 134 HB2 0.09 -0.03 -0.04 -0.04 3.95 3.93 3hpaA1 SER 134 HB3 0.05 0.03 0.08 -0.04 3.93 4.05 3hpaA1 THR 135 H -0.01 0.48 -0.39 -0.55 8.28 7.82 3hpaA1 THR 135 HA -0.11 -0.10 0.32 -0.75 4.39 3.75 3hpaA1 THR 135 HB -0.08 0.17 0.16 -0.04 4.32 4.52 3hpaA1 THR 135 HG23 -0.26 0.01 -0.06 -0.04 1.22 0.86 3hpaA1 LEU 136 H -0.03 0.47 -0.17 -0.55 8.37 8.09 3hpaA1 LEU 136 HA -0.08 0.05 0.31 -0.75 4.35 3.87 3hpaA1 LEU 136 HB2 -0.01 0.11 0.15 -0.04 1.64 1.85 3hpaA1 LEU 136 HB3 -0.04 -0.05 -0.03 -0.04 1.64 1.49 3hpaA1 LEU 136 HG -0.03 0.17 0.09 -0.04 1.64 1.82 3hpaA1 LEU 136 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 3hpaA1 LEU 136 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.79 3hpaA1 THR 137 H -0.02 0.56 -0.16 -0.55 8.28 8.11 3hpaA1 THR 137 HA -0.11 0.01 0.37 -0.75 4.39 3.91 3hpaA1 THR 137 HB -0.19 0.05 0.10 -0.04 4.32 4.24 3hpaA1 THR 137 HG23 -0.50 -0.01 -0.14 -0.04 1.22 0.53 3hpaA1 ALA 138 H -0.07 0.72 -0.05 -0.55 8.40 8.45 3hpaA1 ALA 138 HA -0.03 0.00 0.43 -0.75 4.34 3.99 3hpaA1 ALA 138 HB3 -0.17 0.00 0.09 -0.04 1.41 1.30 3hpaA1 MET 139 H -0.12 0.69 -0.15 -0.55 8.47 8.35 3hpaA1 MET 139 HA -0.07 -0.01 0.36 -0.75 4.52 4.04 3hpaA1 MET 139 HB2 -0.12 0.12 0.05 -0.04 2.15 2.16 3hpaA1 MET 139 HB3 -0.10 -0.01 -0.06 -0.04 2.03 1.82 3hpaA1 MET 139 HG2 -0.19 -0.06 -0.09 -0.04 2.63 2.25 3hpaA1 MET 139 HG3 -0.23 0.11 0.01 -0.04 2.56 2.40 3hpaA1 MET 139 HE3 -1.04 -0.01 -0.14 -0.04 2.10 0.87 3hpaA1 ALA 140 H -0.07 0.51 -0.28 -0.55 8.40 8.01 3hpaA1 ALA 140 HA -0.05 0.02 0.39 -0.75 4.34 3.95 3hpaA1 ALA 140 HB3 -0.06 0.03 0.10 -0.04 1.41 1.45 3hpaA1 GLU 141 H -0.04 0.49 -0.13 -0.55 8.60 8.37 3hpaA1 GLU 141 HA -0.01 0.00 0.39 -0.75 4.29 3.91 3hpaA1 GLU 141 HB2 -0.02 0.08 0.14 -0.04 2.09 2.25 3hpaA1 GLU 141 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 3hpaA1 GLU 141 HG2 0.01 -0.00 -0.07 -0.04 2.34 2.24 3hpaA1 GLU 141 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 3hpaA1 LEU 142 H 0.00 0.43 -0.22 -0.55 8.37 8.04 3hpaA1 LEU 142 HA 0.04 0.03 0.50 -0.75 4.35 4.16 3hpaA1 LEU 142 HB2 0.01 0.14 0.13 -0.04 1.64 1.88 3hpaA1 LEU 142 HB3 0.03 -0.03 -0.08 -0.04 1.64 1.52 3hpaA1 LEU 142 HG 0.10 0.06 0.02 -0.04 1.64 1.78 3hpaA1 LEU 142 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.89 3hpaA1 LEU 142 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 3hpaA1 LEU 143 H -0.02 0.73 0.02 -0.55 8.37 8.56 3hpaA1 LEU 143 HA -0.02 0.26 0.47 -0.75 4.35 4.31 3hpaA1 LEU 143 HB2 -0.04 0.04 0.11 -0.04 1.64 1.71 3hpaA1 LEU 143 HB3 -0.05 -0.10 -0.07 -0.04 1.64 1.39 3hpaA1 LEU 143 HG -0.03 0.05 0.04 -0.04 1.64 1.65 3hpaA1 LEU 143 HD13 -0.05 -0.03 -0.21 -0.04 0.93 0.60 3hpaA1 LEU 143 HD23 -0.04 0.04 -0.02 -0.04 0.89 0.83 3hpaA1 GLN 144 H -0.02 0.60 -0.24 -0.55 8.47 8.26 3hpaA1 GLN 144 HA -0.04 0.03 0.42 -0.75 4.36 4.01 3hpaA1 GLN 144 HB2 -0.01 0.14 0.13 -0.04 2.15 2.37 3hpaA1 GLN 144 HB3 -0.02 -0.07 0.15 -0.04 2.02 2.05 3hpaA1 GLN 144 HG2 -0.05 -0.03 -0.09 -0.04 2.40 2.19 3hpaA1 GLN 144 HG3 -0.04 0.07 0.03 -0.04 2.39 2.41 3hpaA1 GLN 144 HE21 -0.03 -0.08 -0.01 -0.04 6.97 6.81 3hpaA1 GLN 144 HE22 -0.02 0.05 -0.04 -0.04 7.69 7.64 3hpaA1 SER 145 H 0.02 0.38 -0.72 -0.55 8.46 7.59 3hpaA1 SER 145 HA 0.11 0.18 1.04 -0.75 4.49 5.07 3hpaA1 SER 145 HB2 0.09 -0.29 0.30 -0.04 3.95 4.00 3hpaA1 SER 145 HB3 0.06 0.09 0.10 -0.04 3.93 4.14 3hpaA1 GLY 146 H 0.01 0.44 -0.11 -0.55 8.43 8.23 3hpaA1 GLY 146 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 3hpaA1 GLY 146 HA3 0.21 0.12 0.69 -0.51 4.01 4.52 3hpaA1 CYS 147 H 0.04 0.53 0.01 -0.55 8.50 8.54 3hpaA1 CYS 147 HA 0.04 0.13 0.70 -0.75 4.58 4.70 3hpaA1 CYS 147 HB2 0.05 -0.10 -0.06 -0.04 2.97 2.81 3hpaA1 CYS 147 HB3 0.03 -0.02 -0.09 -0.04 2.97 2.86 3hpaA1 THR 148 H 0.02 0.50 0.26 -0.55 8.28 8.51 3hpaA1 THR 148 HA -0.01 0.18 0.84 -0.75 4.39 4.64 3hpaA1 THR 148 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 3hpaA1 THR 148 HG23 -0.04 0.00 -0.12 -0.04 1.22 1.02 3hpaA1 THR 149 H 0.02 0.33 0.19 -0.55 8.28 8.27 3hpaA1 THR 149 HA 0.06 0.36 0.95 -0.75 4.39 5.01 3hpaA1 THR 149 HB -0.02 -0.06 0.02 -0.04 4.32 4.23 3hpaA1 THR 149 HG23 -0.03 0.01 -0.31 -0.04 1.22 0.86 3hpaA1 SER 150 H 0.15 0.70 0.21 -0.55 8.46 8.98 3hpaA1 SER 150 HA 0.06 0.28 0.79 -0.75 4.49 4.87 3hpaA1 SER 150 HB2 0.08 -0.02 -0.28 -0.04 3.95 3.69 3hpaA1 SER 150 HB3 0.12 -0.02 -0.12 -0.04 3.93 3.87 3hpaA1 SER 151 H 0.11 0.31 0.12 -0.55 8.46 8.46 3hpaA1 SER 151 HA 0.17 0.24 0.87 -0.75 4.49 5.02 3hpaA1 SER 151 HB2 0.26 0.09 0.05 -0.04 3.95 4.31 3hpaA1 SER 151 HB3 0.04 0.07 -0.05 -0.04 3.93 3.95 3hpaA1 ASP 152 H 0.15 0.53 0.27 -0.55 8.40 8.80 3hpaA1 ASP 152 HA 0.18 0.01 0.49 -0.75 4.63 4.55 3hpaA1 ASP 152 HB2 0.41 0.14 -0.26 -0.04 2.71 2.95 3hpaA1 ASP 152 HB3 0.35 0.01 -0.04 -0.04 2.70 2.99 3hpaA1 HIS 153 H 0.18 0.07 -0.07 -0.55 8.41 8.05 3hpaA1 HIS 153 HA 0.19 0.21 0.72 -0.75 4.63 4.99 3hpaA1 HIS 153 HB2 0.13 0.02 -0.22 -0.04 3.26 3.14 3hpaA1 HIS 153 HB3 -0.09 0.06 0.22 -0.04 3.20 3.35 3hpaA1 HIS 153 HD2 0.22 -0.01 -0.18 -0.04 6.97 6.96 3hpaA1 HIS 153 HE1 -0.11 0.08 0.00 -0.04 7.75 7.68 3hpaA1 LEU 154 H 0.21 0.30 -0.00 -0.55 8.37 8.33 3hpaA1 LEU 154 HA -0.09 -0.00 0.70 -0.75 4.35 4.20 3hpaA1 LEU 154 HB2 0.02 -0.11 0.08 -0.04 1.64 1.60 3hpaA1 LEU 154 HB3 0.04 0.13 0.21 -0.04 1.64 1.98 3hpaA1 LEU 154 HG -1.07 0.11 -0.18 -0.04 1.64 0.46 3hpaA1 LEU 154 HD13 -0.56 -0.02 0.04 -0.04 0.93 0.34 3hpaA1 LEU 154 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 3hpaA1 TYR 155 H -0.63 0.18 0.12 -0.55 8.29 7.40 3hpaA1 TYR 155 HA 0.04 0.21 0.49 -0.75 4.56 4.54 3hpaA1 TYR 155 HB2 -0.01 -0.06 0.02 -0.04 3.06 2.96 3hpaA1 TYR 155 HB3 -0.25 0.07 -0.06 -0.04 2.98 2.70 3hpaA1 TYR 155 HD2 -0.17 0.08 -0.13 -0.04 7.15 6.89 3hpaA1 TYR 155 HE2 -0.20 -0.00 -0.04 -0.04 6.85 6.57 3hpaA1 ILE 156 H -0.80 0.11 -0.14 -0.55 8.25 6.87 3hpaA1 ILE 156 HA -0.08 0.19 0.76 -0.75 4.18 4.30 3hpaA1 ILE 156 HB -0.22 0.07 -0.07 -0.04 1.89 1.62 3hpaA1 ILE 156 HG12 -1.24 -0.16 -0.02 -0.04 1.49 0.03 3hpaA1 ILE 156 HG13 -0.94 0.01 -0.04 -0.04 1.21 0.20 3hpaA1 ILE 156 HG23 0.05 0.00 -0.19 -0.04 0.93 0.75 3hpaA1 ILE 156 HD13 -0.73 0.03 -0.09 -0.04 0.88 0.05 3hpaA1 TYR 157 H 0.05 0.17 -0.08 -0.55 8.29 7.88 3hpaA1 TYR 157 HA -0.11 0.14 0.67 -0.75 4.56 4.51 3hpaA1 TYR 157 HB2 -0.03 -0.02 0.03 -0.04 3.06 3.01 3hpaA1 TYR 157 HB3 -0.03 0.23 -0.06 -0.04 2.98 3.08 3hpaA1 TYR 157 HD2 -0.02 -0.04 -0.42 -0.04 7.15 6.62 3hpaA1 TYR 157 HE2 0.02 0.13 -0.18 -0.04 6.85 6.77 3hpaA1 PRO 158 HA 0.01 0.06 0.61 -0.51 4.44 4.62 3hpaA1 PRO 158 HB2 -0.02 0.23 -0.02 -0.04 2.28 2.43 3hpaA1 PRO 158 HB3 -0.02 -0.01 0.05 -0.04 2.02 1.99 3hpaA1 PRO 158 HG2 -0.05 0.07 -0.11 -0.04 2.03 1.89 3hpaA1 PRO 158 HG3 -0.07 0.23 0.01 -0.04 2.03 2.16 3hpaA1 PRO 158 HD2 -0.19 0.09 -0.12 -0.04 3.68 3.41 3hpaA1 PRO 158 HD3 -0.19 -0.01 -0.31 -0.04 3.65 3.10 3hpaA1 ASN 159 H 0.00 0.14 0.18 -0.55 8.53 8.31 3hpaA1 ASN 159 HA 0.01 0.00 0.38 -0.75 4.76 4.40 3hpaA1 ASN 159 HB2 0.02 0.27 0.02 -0.04 2.88 3.15 3hpaA1 ASN 159 HB3 0.02 -0.08 0.21 -0.04 2.79 2.90 3hpaA1 ASN 159 HD21 -0.00 0.16 -0.01 -0.04 7.03 7.13 3hpaA1 ASN 159 HD22 0.02 0.63 -0.33 -0.04 7.74 8.01 3hpaA1 GLY 160 H 0.03 0.10 -0.20 -0.55 8.43 7.81 3hpaA1 GLY 160 HA2 0.02 0.00 0.27 -0.51 4.01 3.79 3hpaA1 GLY 160 HA3 0.02 0.05 0.46 -0.51 4.01 4.04 3hpaA1 SER 161 H 0.04 0.49 -0.55 -0.55 8.46 7.91 3hpaA1 SER 161 HA 0.05 -0.04 0.37 -0.75 4.49 4.11 3hpaA1 SER 161 HB2 0.06 -0.10 -0.19 -0.04 3.95 3.68 3hpaA1 SER 161 HB3 0.04 -0.10 -0.06 -0.04 3.93 3.77 3hpaA1 ARG 162 H 0.11 0.18 0.20 -0.55 8.46 8.39 3hpaA1 ARG 162 HA 0.08 0.23 0.62 -0.75 4.34 4.52 3hpaA1 ARG 162 HB2 0.05 -0.10 0.00 -0.04 1.90 1.82 3hpaA1 ARG 162 HB3 0.01 -0.10 0.10 -0.04 1.80 1.78 3hpaA1 ARG 162 HG2 -0.01 0.10 -0.07 -0.04 1.67 1.65 3hpaA1 ARG 162 HG3 0.03 0.22 -0.53 -0.04 1.67 1.35 3hpaA1 ARG 162 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3hpaA1 ARG 162 HD3 0.01 0.06 -0.05 -0.04 3.22 3.20 3hpaA1 LEU 163 H -0.01 0.28 0.12 -0.55 8.37 8.21 3hpaA1 LEU 163 HA 0.26 0.07 0.40 -0.75 4.35 4.33 3hpaA1 LEU 163 HB2 0.03 0.05 0.11 -0.04 1.64 1.78 3hpaA1 LEU 163 HB3 0.06 0.06 -0.08 -0.04 1.64 1.63 3hpaA1 LEU 163 HG 0.26 0.11 0.02 -0.04 1.64 1.99 3hpaA1 LEU 163 HD13 0.05 0.01 -0.34 -0.04 0.93 0.61 3hpaA1 LEU 163 HD23 0.12 -0.04 0.01 -0.04 0.89 0.93 3hpaA1 ASP 164 H 0.06 0.09 -0.28 -0.55 8.40 7.73 3hpaA1 ASP 164 HA -0.11 0.11 0.29 -0.75 4.63 4.17 3hpaA1 ASP 164 HB2 0.07 -0.01 -0.04 -0.04 2.71 2.68 3hpaA1 ASP 164 HB3 0.10 0.08 -0.03 -0.04 2.70 2.82 3hpaA1 ASP 165 H 0.06 0.28 -0.40 -0.55 8.40 7.79 3hpaA1 ASP 165 HA 0.02 0.07 0.38 -0.75 4.63 4.34 3hpaA1 ASP 165 HB2 0.05 0.11 0.10 -0.04 2.71 2.93 3hpaA1 ASP 165 HB3 0.02 0.03 0.02 -0.04 2.70 2.73 3hpaA1 SER 166 H 0.07 0.33 -0.19 -0.55 8.46 8.12 3hpaA1 SER 166 HA -0.01 0.10 0.49 -0.75 4.49 4.32 3hpaA1 SER 166 HB2 0.19 0.15 0.15 -0.04 3.95 4.40 3hpaA1 SER 166 HB3 0.16 -0.02 -0.02 -0.04 3.93 4.00 3hpaA1 ILE 167 H 0.02 0.46 -0.07 -0.55 8.25 8.11 3hpaA1 ILE 167 HA 0.14 0.04 0.32 -0.75 4.18 3.93 3hpaA1 ILE 167 HB -0.34 0.04 0.08 -0.04 1.89 1.63 3hpaA1 ILE 167 HG12 -0.02 0.02 -0.04 -0.04 1.49 1.40 3hpaA1 ILE 167 HG13 -0.01 0.02 -0.03 -0.04 1.21 1.15 3hpaA1 ILE 167 HG23 -0.40 0.02 -0.13 -0.04 0.93 0.38 3hpaA1 ILE 167 HD13 -0.56 -0.01 -0.15 -0.04 0.88 0.12 3hpaA1 GLY 168 H -0.04 0.46 -0.27 -0.55 8.43 8.03 3hpaA1 GLY 168 HA2 -0.02 0.07 0.41 -0.51 4.01 3.96 3hpaA1 GLY 168 HA3 -0.01 0.04 0.26 -0.51 4.01 3.79 3hpaA1 ALA 169 H -0.04 0.31 -0.24 -0.55 8.40 7.88 3hpaA1 ALA 169 HA -0.05 0.02 0.41 -0.75 4.34 3.97 3hpaA1 ALA 169 HB3 -0.08 0.02 0.15 -0.04 1.41 1.46 3hpaA1 ALA 170 H -0.14 0.51 -0.17 -0.55 8.40 8.06 3hpaA1 ALA 170 HA -0.20 -0.04 0.34 -0.75 4.34 3.69 3hpaA1 ALA 170 HB3 -0.31 0.05 0.03 -0.04 1.41 1.15 3hpaA1 GLN 171 H -0.04 0.41 -0.25 -0.55 8.47 8.04 3hpaA1 GLN 171 HA -0.01 0.08 0.45 -0.75 4.36 4.13 3hpaA1 GLN 171 HB2 -0.01 0.06 0.14 -0.04 2.15 2.30 3hpaA1 GLN 171 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 3hpaA1 GLN 171 HG2 0.02 -0.02 0.00 -0.04 2.40 2.37 3hpaA1 GLN 171 HG3 0.00 0.18 0.08 -0.04 2.39 2.62 3hpaA1 GLN 171 HE21 0.10 -0.03 -0.04 -0.04 6.97 6.96 3hpaA1 GLN 171 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 3hpaA1 ARG 172 H -0.03 0.37 -0.21 -0.55 8.46 8.04 3hpaA1 ARG 172 HA -0.02 0.07 0.50 -0.75 4.34 4.14 3hpaA1 ARG 172 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.88 3hpaA1 ARG 172 HB3 -0.03 0.05 0.16 -0.04 1.80 1.94 3hpaA1 ARG 172 HG2 -0.03 -0.02 -0.24 -0.04 1.67 1.35 3hpaA1 ARG 172 HG3 -0.02 0.06 0.05 -0.04 1.67 1.71 3hpaA1 ARG 172 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3hpaA1 ARG 172 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 3hpaA1 ILE 173 H -0.06 0.44 -0.10 -0.55 8.25 7.98 3hpaA1 ILE 173 HA -0.04 0.08 0.47 -0.75 4.18 3.94 3hpaA1 ILE 173 HB -0.07 -0.01 0.04 -0.04 1.89 1.81 3hpaA1 ILE 173 HG12 -0.05 0.01 -0.06 -0.04 1.49 1.35 3hpaA1 ILE 173 HG13 -0.05 -0.03 0.01 -0.04 1.21 1.10 3hpaA1 ILE 173 HG23 -0.09 0.00 -0.16 -0.04 0.93 0.65 3hpaA1 ILE 173 HD13 -0.06 -0.05 -0.06 -0.04 0.88 0.67 3hpaA1 GLY 174 H -0.04 0.37 -0.27 -0.55 8.43 7.94 3hpaA1 GLY 174 HA2 -0.02 0.07 0.21 -0.51 4.01 3.76 3hpaA1 GLY 174 HA3 -0.03 0.08 0.56 -0.51 4.01 4.11 3hpaA1 MET 175 H -0.05 0.20 0.03 -0.55 8.47 8.10 3hpaA1 MET 175 HA -0.02 0.17 0.79 -0.75 4.52 4.71 3hpaA1 MET 175 HB2 -0.06 -0.03 -0.12 -0.04 2.15 1.90 3hpaA1 MET 175 HB3 -0.10 -0.09 -0.02 -0.04 2.03 1.79 3hpaA1 MET 175 HG2 0.03 0.16 -0.37 -0.04 2.63 2.40 3hpaA1 MET 175 HG3 0.00 0.11 -0.19 -0.04 2.56 2.45 3hpaA1 MET 175 HE3 0.01 -0.02 -0.31 -0.04 2.10 1.74 3hpaA1 ARG 176 H 0.04 0.37 0.26 -0.55 8.46 8.58 3hpaA1 ARG 176 HA 0.09 0.10 0.59 -0.75 4.34 4.37 3hpaA1 ARG 176 HB2 0.06 -0.02 0.18 -0.04 1.90 2.07 3hpaA1 ARG 176 HB3 0.09 -0.13 0.22 -0.04 1.80 1.94 3hpaA1 ARG 176 HG2 0.15 -0.00 -0.14 -0.04 1.67 1.63 3hpaA1 ARG 176 HG3 0.08 0.06 0.14 -0.04 1.67 1.91 3hpaA1 ARG 176 HD2 0.08 -0.11 -0.09 -0.04 3.22 3.06 3hpaA1 ARG 176 HD3 0.09 0.09 -0.08 -0.04 3.22 3.29 3hpaA1 PHE 177 H 0.20 0.78 0.32 -0.55 8.34 9.08 3hpaA1 PHE 177 HA 0.10 0.27 1.03 -0.75 4.62 5.27 3hpaA1 PHE 177 HB2 0.01 0.09 -0.15 -0.04 3.15 3.06 3hpaA1 PHE 177 HB3 -0.00 0.02 0.14 -0.04 3.06 3.18 3hpaA1 PHE 177 HD2 0.01 0.22 -0.05 -0.04 7.28 7.42 3hpaA1 PHE 177 HE2 0.01 -0.09 -0.35 -0.04 7.38 6.91 3hpaA1 PHE 177 HZ 0.02 -0.15 -0.13 -0.04 7.32 7.01 3hpaA1 HIS 178 H 0.18 0.61 0.22 -0.55 8.41 8.88 3hpaA1 HIS 178 HA -0.15 0.26 0.84 -0.75 4.63 4.83 3hpaA1 HIS 178 HB2 -0.01 -0.06 -0.01 -0.04 3.26 3.14 3hpaA1 HIS 178 HB3 0.01 -0.01 -0.07 -0.04 3.20 3.09 3hpaA1 HIS 178 HD2 0.01 -0.10 -0.64 -0.04 6.97 6.19 3hpaA1 HIS 178 HE1 -0.04 0.14 -0.15 -0.04 7.75 7.66 3hpaA1 ALA 179 H -0.54 0.47 0.07 -0.55 8.40 7.86 3hpaA1 ALA 179 HA -0.77 -0.07 0.62 -0.75 4.34 3.37 3hpaA1 ALA 179 HB3 -0.37 -0.00 -0.00 -0.04 1.41 0.99 3hpaA1 SER 180 H 0.00 0.04 0.18 -0.55 8.46 8.13 3hpaA1 SER 180 HA 0.06 0.26 0.88 -0.75 4.49 4.93 3hpaA1 SER 180 HB2 0.23 -0.15 0.16 -0.04 3.95 4.15 3hpaA1 SER 180 HB3 0.17 0.01 -0.12 -0.04 3.93 3.95 3hpaA1 ARG 181 H 0.10 0.80 0.27 -0.55 8.46 9.08 3hpaA1 ARG 181 HA 0.21 0.08 0.82 -0.75 4.34 4.70 3hpaA1 ARG 181 HB2 0.04 0.04 0.09 -0.04 1.90 2.03 3hpaA1 ARG 181 HB3 0.06 -0.06 0.26 -0.04 1.80 2.03 3hpaA1 ARG 181 HG2 -0.03 -0.08 -0.02 -0.04 1.67 1.49 3hpaA1 ARG 181 HG3 -0.03 -0.05 -0.06 -0.04 1.67 1.50 3hpaA1 ARG 181 HD2 0.03 -0.04 -0.14 -0.04 3.22 3.03 3hpaA1 ARG 181 HD3 0.09 0.19 -0.11 -0.04 3.22 3.36 3hpaA1 GLY 182 H 0.33 0.34 -0.09 -0.55 8.43 8.47 3hpaA1 GLY 182 HA2 0.32 0.53 0.43 -0.51 4.01 4.78 3hpaA1 GLY 182 HA3 0.33 -0.11 0.07 -0.51 4.01 3.78 3hpaA1 ALA 183 H 0.22 0.05 0.33 -0.55 8.40 8.46 3hpaA1 ALA 183 HA 0.22 0.23 0.52 -0.75 4.34 4.56 3hpaA1 ALA 183 HB3 0.13 0.05 -0.09 -0.04 1.41 1.46 3hpaA1 MET 184 H 0.13 0.32 0.25 -0.55 8.47 8.62 3hpaA1 MET 184 HA 0.06 0.15 0.83 -0.75 4.52 4.81 3hpaA1 MET 184 HB2 0.11 -0.01 0.07 -0.04 2.15 2.27 3hpaA1 MET 184 HB3 0.05 0.09 0.08 -0.04 2.03 2.22 3hpaA1 MET 184 HG2 0.02 -0.01 0.04 -0.04 2.63 2.63 3hpaA1 MET 184 HG3 0.19 -0.00 -0.19 -0.04 2.56 2.52 3hpaA1 MET 184 HE3 0.31 0.01 -0.07 -0.04 2.10 2.31 3hpaA1 SER 185 H 0.04 0.73 0.31 -0.55 8.46 9.00 3hpaA1 SER 185 HA 0.04 0.22 0.63 -0.75 4.49 4.62 3hpaA1 SER 185 HB2 0.04 -0.02 0.25 -0.04 3.95 4.18 3hpaA1 SER 185 HB3 0.04 0.00 -0.35 -0.04 3.93 3.58 3hpaA1 GLU 202 HA 0.03 -0.01 0.31 -0.75 4.29 3.87 3hpaA1 GLU 202 HB2 0.03 -0.00 0.07 -0.04 2.09 2.15 3hpaA1 GLU 202 HB3 0.03 0.06 0.06 -0.04 1.99 2.09 3hpaA1 GLU 202 HG2 0.04 0.03 -0.14 -0.04 2.34 2.22 3hpaA1 GLU 202 HG3 0.04 -0.00 0.06 -0.04 2.34 2.40 3hpaA1 PRO 203 HA 0.02 0.07 0.50 -0.51 4.44 4.52 3hpaA1 PRO 203 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 3hpaA1 PRO 203 HB3 0.01 0.05 0.10 -0.04 2.02 2.15 3hpaA1 PRO 203 HG2 0.02 0.06 0.09 -0.04 2.03 2.15 3hpaA1 PRO 203 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 3hpaA1 PRO 203 HD2 0.02 0.13 0.22 -0.04 3.68 4.01 3hpaA1 PRO 203 HD3 0.02 0.09 0.18 -0.04 3.65 3.90 3hpaA1 ASP 204 H 0.01 0.24 -0.20 -0.55 8.40 7.90 3hpaA1 ASP 204 HA -0.00 0.08 0.49 -0.75 4.63 4.45 3hpaA1 ASP 204 HB2 0.00 0.05 0.04 -0.04 2.71 2.76 3hpaA1 ASP 204 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 3hpaA1 ILE 205 H 0.02 0.20 -0.35 -0.55 8.25 7.56 3hpaA1 ILE 205 HA -0.00 0.05 0.33 -0.75 4.18 3.81 3hpaA1 ILE 205 HB 0.04 0.13 0.13 -0.04 1.89 2.14 3hpaA1 ILE 205 HG12 0.03 -0.06 0.10 -0.04 1.49 1.52 3hpaA1 ILE 205 HG13 0.05 -0.03 0.05 -0.04 1.21 1.24 3hpaA1 ILE 205 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 3hpaA1 ILE 205 HD13 0.05 0.01 0.00 -0.04 0.88 0.91 3hpaA1 LEU 206 H 0.02 0.31 -0.19 -0.55 8.37 7.96 3hpaA1 LEU 206 HA 0.02 0.06 0.36 -0.75 4.35 4.04 3hpaA1 LEU 206 HB2 0.02 0.10 0.10 -0.04 1.64 1.82 3hpaA1 LEU 206 HB3 0.03 0.03 -0.03 -0.04 1.64 1.62 3hpaA1 LEU 206 HG 0.04 -0.02 0.01 -0.04 1.64 1.63 3hpaA1 LEU 206 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.90 3hpaA1 LEU 206 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 3hpaA1 ARG 207 H 0.00 0.31 -0.21 -0.55 8.46 8.00 3hpaA1 ARG 207 HA -0.00 0.07 0.47 -0.75 4.34 4.12 3hpaA1 ARG 207 HB2 -0.01 0.04 0.17 -0.04 1.90 2.06 3hpaA1 ARG 207 HB3 -0.01 -0.01 0.00 -0.04 1.80 1.74 3hpaA1 ARG 207 HG2 0.01 -0.00 0.03 -0.04 1.67 1.66 3hpaA1 ARG 207 HG3 0.01 0.13 0.07 -0.04 1.67 1.83 3hpaA1 ARG 207 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.14 3hpaA1 ARG 207 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 3hpaA1 ASP 208 H -0.03 0.57 -0.09 -0.55 8.40 8.31 3hpaA1 ASP 208 HA -0.05 0.01 0.43 -0.75 4.63 4.27 3hpaA1 ASP 208 HB2 -0.07 0.07 0.14 -0.04 2.71 2.81 3hpaA1 ASP 208 HB3 -0.08 0.12 0.12 -0.04 2.70 2.82 3hpaA1 THR 209 H -0.03 0.58 -0.11 -0.55 8.28 8.17 3hpaA1 THR 209 HA -0.03 -0.03 0.35 -0.75 4.39 3.92 3hpaA1 THR 209 HB -0.01 0.10 0.11 -0.04 4.32 4.48 3hpaA1 THR 209 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 3hpaA1 GLN 210 H -0.04 0.48 -0.28 -0.55 8.47 8.09 3hpaA1 GLN 210 HA -0.25 0.05 0.43 -0.75 4.36 3.84 3hpaA1 GLN 210 HB2 -0.01 0.04 0.12 -0.04 2.15 2.27 3hpaA1 GLN 210 HB3 -0.03 0.08 0.17 -0.04 2.02 2.19 3hpaA1 GLN 210 HG2 -0.04 -0.02 -0.14 -0.04 2.40 2.16 3hpaA1 GLN 210 HG3 -0.11 0.01 0.04 -0.04 2.39 2.29 3hpaA1 GLN 210 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.93 3hpaA1 GLN 210 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 3hpaA1 ARG 211 H -0.06 0.58 -0.07 -0.55 8.46 8.35 3hpaA1 ARG 211 HA -0.08 0.00 0.38 -0.75 4.34 3.89 3hpaA1 ARG 211 HB2 -0.04 0.01 0.14 -0.04 1.90 1.97 3hpaA1 ARG 211 HB3 -0.05 0.10 0.24 -0.04 1.80 2.06 3hpaA1 ARG 211 HG2 -0.06 -0.02 -0.29 -0.04 1.67 1.26 3hpaA1 ARG 211 HG3 -0.06 -0.01 0.01 -0.04 1.67 1.57 3hpaA1 ARG 211 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3hpaA1 ARG 211 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.14 3hpaA1 LEU 212 H -0.05 0.69 -0.12 -0.55 8.37 8.35 3hpaA1 LEU 212 HA 0.04 -0.03 0.40 -0.75 4.35 4.00 3hpaA1 LEU 212 HB2 -0.00 0.17 0.09 -0.04 1.64 1.85 3hpaA1 LEU 212 HB3 0.11 -0.05 -0.05 -0.04 1.64 1.61 3hpaA1 LEU 212 HG 0.00 0.11 0.04 -0.04 1.64 1.75 3hpaA1 LEU 212 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.73 3hpaA1 LEU 212 HD23 0.19 -0.04 -0.04 -0.04 0.89 0.95 3hpaA1 ILE 213 H -0.13 0.51 -0.16 -0.55 8.25 7.91 3hpaA1 ILE 213 HA -0.05 -0.06 0.41 -0.75 4.18 3.73 3hpaA1 ILE 213 HB -0.52 0.07 0.18 -0.04 1.89 1.58 3hpaA1 ILE 213 HG12 -0.16 -0.07 -0.05 -0.04 1.49 1.16 3hpaA1 ILE 213 HG13 -0.15 0.22 0.08 -0.04 1.21 1.33 3hpaA1 ILE 213 HG23 -0.33 0.00 -0.12 -0.04 0.93 0.44 3hpaA1 ILE 213 HD13 -0.21 -0.02 -0.12 -0.04 0.88 0.49 3hpaA1 GLU 214 H -0.24 0.57 -0.04 -0.55 8.60 8.35 3hpaA1 GLU 214 HA -0.07 0.06 0.41 -0.75 4.29 3.93 3hpaA1 GLU 214 HB2 -0.11 0.08 0.14 -0.04 2.09 2.16 3hpaA1 GLU 214 HB3 -0.05 -0.06 0.00 -0.04 1.99 1.84 3hpaA1 GLU 214 HG2 0.06 -0.01 0.04 -0.04 2.34 2.39 3hpaA1 GLU 214 HG3 -0.28 0.06 0.07 -0.04 2.34 2.15 3hpaA1 THR 215 H -0.17 0.37 -0.27 -0.55 8.28 7.66 3hpaA1 THR 215 HA -0.22 0.06 0.52 -0.75 4.39 3.99 3hpaA1 THR 215 HB -0.73 -0.04 0.11 -0.04 4.32 3.61 3hpaA1 THR 215 HG23 -0.73 -0.04 -0.08 -0.04 1.22 0.33 3hpaA1 TYR 216 H -0.08 0.61 0.04 -0.55 8.29 8.31 3hpaA1 TYR 216 HA -0.01 0.22 0.97 -0.75 4.56 5.00 3hpaA1 TYR 216 HB2 -0.00 0.06 -0.01 -0.04 3.06 3.06 3hpaA1 TYR 216 HB3 0.00 -0.06 -0.05 -0.04 2.98 2.83 3hpaA1 TYR 216 HD2 0.00 0.06 -0.04 -0.04 7.15 7.13 3hpaA1 TYR 216 HE2 0.01 -0.06 -0.07 -0.04 6.85 6.69 3hpaA1 HIS 217 H 0.12 0.46 0.11 -0.55 8.41 8.55 3hpaA1 HIS 217 HA -0.01 -0.05 0.42 -0.75 4.63 4.24 3hpaA1 HIS 217 HB2 -0.04 -0.16 0.19 -0.04 3.26 3.22 3hpaA1 HIS 217 HB3 -0.03 0.19 0.19 -0.04 3.20 3.51 3hpaA1 HIS 217 HD2 0.02 -0.00 -0.11 -0.04 6.97 6.83 3hpaA1 HIS 217 HE1 -0.05 0.06 0.02 -0.04 7.75 7.74 3hpaA1 ASP 218 H -0.39 0.45 0.37 -0.55 8.40 8.28 3hpaA1 ASP 218 HA -0.18 0.08 0.91 -0.75 4.63 4.69 3hpaA1 ASP 218 HB2 -0.08 0.06 0.10 -0.04 2.71 2.75 3hpaA1 ASP 218 HB3 -0.14 0.09 0.36 -0.04 2.70 2.97 3hpaA1 GLU 219 H -0.18 0.18 0.13 -0.55 8.60 8.18 3hpaA1 GLU 219 HA -0.16 0.19 0.65 -0.75 4.29 4.21 3hpaA1 GLU 219 HB2 0.04 0.02 0.15 -0.04 2.09 2.27 3hpaA1 GLU 219 HB3 0.12 0.09 0.08 -0.04 1.99 2.24 3hpaA1 GLU 219 HG2 -0.00 -0.02 0.09 -0.04 2.34 2.36 3hpaA1 GLU 219 HG3 -0.02 -0.05 -0.19 -0.04 2.34 2.04 3hpaA1 GLY 220 H -0.09 -0.03 -0.21 -0.55 8.43 7.55 3hpaA1 GLY 220 HA2 -0.06 0.03 0.46 -0.51 4.01 3.93 3hpaA1 GLY 220 HA3 -0.05 0.01 0.27 -0.51 4.01 3.74 3hpaA1 ARG 221 H -0.12 0.05 0.17 -0.55 8.46 8.01 3hpaA1 ARG 221 HA -0.27 0.06 0.48 -0.75 4.34 3.86 3hpaA1 ARG 221 HB2 -0.27 0.00 0.17 -0.04 1.90 1.77 3hpaA1 ARG 221 HB3 -0.49 -0.01 0.07 -0.04 1.80 1.33 3hpaA1 ARG 221 HG2 -0.95 0.04 0.02 -0.04 1.67 0.74 3hpaA1 ARG 221 HG3 -1.17 -0.05 0.08 -0.04 1.67 0.49 3hpaA1 ARG 221 HD2 -0.25 -0.00 0.07 -0.04 3.22 3.01 3hpaA1 ARG 221 HD3 -0.22 -0.01 0.06 -0.04 3.22 3.01 3hpaA1 TYR 222 H -0.29 0.11 0.20 -0.55 8.29 7.76 3hpaA1 TYR 222 HA 0.00 0.01 0.33 -0.75 4.56 4.14 3hpaA1 TYR 222 HB2 -0.01 0.20 0.22 -0.04 3.06 3.43 3hpaA1 TYR 222 HB3 -0.01 -0.03 0.18 -0.04 2.98 3.08 3hpaA1 TYR 222 HD2 -0.00 0.03 -0.06 -0.04 7.15 7.08 3hpaA1 TYR 222 HE2 -0.00 -0.03 -0.22 -0.04 6.85 6.56 3hpaA1 ALA 223 H -0.03 0.20 -0.18 -0.55 8.40 7.84 3hpaA1 ALA 223 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 3hpaA1 ALA 223 HB3 -0.08 0.04 0.08 -0.04 1.41 1.41 3hpaA1 MET 224 H 0.01 0.12 0.24 -0.55 8.47 8.29 3hpaA1 MET 224 HA 0.05 0.11 0.73 -0.75 4.52 4.66 3hpaA1 MET 224 HB2 0.03 -0.02 0.11 -0.04 2.15 2.23 3hpaA1 MET 224 HB3 0.04 0.02 0.07 -0.04 2.03 2.11 3hpaA1 MET 224 HG2 0.04 0.13 -0.03 -0.04 2.63 2.73 3hpaA1 MET 224 HG3 0.02 -0.00 -0.01 -0.04 2.56 2.54 3hpaA1 MET 224 HE3 0.01 0.08 -0.36 -0.04 2.10 1.80 3hpaA1 LEU 225 H -0.03 0.11 0.02 -0.55 8.37 7.93 3hpaA1 LEU 225 HA -0.01 0.32 0.94 -0.75 4.35 4.85 3hpaA1 LEU 225 HB2 0.04 -0.04 -0.18 -0.04 1.64 1.42 3hpaA1 LEU 225 HB3 0.02 0.09 0.12 -0.04 1.64 1.82 3hpaA1 LEU 225 HG 0.04 -0.04 0.04 -0.04 1.64 1.64 3hpaA1 LEU 225 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 3hpaA1 LEU 225 HD23 0.00 0.09 -0.34 -0.04 0.89 0.60 3hpaA1 ARG 226 H -0.22 0.49 0.34 -0.55 8.46 8.53 3hpaA1 ARG 226 HA 0.01 0.01 0.75 -0.75 4.34 4.35 3hpaA1 ARG 226 HB2 -0.87 -0.03 -0.03 -0.04 1.90 0.94 3hpaA1 ARG 226 HB3 -0.07 0.08 0.02 -0.04 1.80 1.80 3hpaA1 ARG 226 HG2 -0.32 0.06 0.16 -0.04 1.67 1.52 3hpaA1 ARG 226 HG3 -0.24 -0.09 -0.41 -0.04 1.67 0.90 3hpaA1 ARG 226 HD2 -0.07 -0.05 -0.09 -0.04 3.22 2.97 3hpaA1 ARG 226 HD3 0.12 0.03 -0.00 -0.04 3.22 3.33 3hpaA1 VAL 227 H 0.36 0.18 0.15 -0.55 8.24 8.37 3hpaA1 VAL 227 HA -0.05 0.34 1.01 -0.75 4.13 4.68 3hpaA1 VAL 227 HB -0.05 0.01 0.01 -0.04 2.12 2.06 3hpaA1 VAL 227 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.80 3hpaA1 VAL 227 HG23 0.09 0.01 -0.25 -0.04 0.95 0.75 3hpaA1 VAL 228 H -0.00 0.45 0.28 -0.55 8.24 8.42 3hpaA1 VAL 228 HA -0.00 0.25 0.79 -0.75 4.13 4.42 3hpaA1 VAL 228 HB 0.19 0.10 -0.21 -0.04 2.12 2.16 3hpaA1 VAL 228 HG13 0.12 -0.05 -0.47 -0.04 0.97 0.53 3hpaA1 VAL 228 HG23 -0.04 -0.01 -0.48 -0.04 0.95 0.38 3hpaA1 VAL 229 H -0.04 0.63 0.20 -0.55 8.24 8.48 3hpaA1 VAL 229 HA 0.04 -0.01 0.62 -0.75 4.13 4.04 3hpaA1 VAL 229 HB -0.06 0.08 0.17 -0.04 2.12 2.27 3hpaA1 VAL 229 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.95 3hpaA1 VAL 229 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.88 3hpaA1 ALA 230 H 0.13 0.37 0.02 -0.55 8.40 8.37 3hpaA1 ALA 230 HA 0.19 0.37 1.01 -0.75 4.34 5.16 3hpaA1 ALA 230 HB3 -0.01 -0.05 -0.28 -0.04 1.41 1.03 3hpaA1 PRO 231 HA 0.14 -0.08 0.60 -0.51 4.44 4.59 3hpaA1 PRO 231 HB2 -0.04 0.00 -0.02 -0.04 2.28 2.19 3hpaA1 PRO 231 HB3 0.07 -0.03 0.03 -0.04 2.02 2.05 3hpaA1 PRO 231 HG2 -0.23 0.04 -0.02 -0.04 2.03 1.78 3hpaA1 PRO 231 HG3 0.10 0.01 -0.06 -0.04 2.03 2.04 3hpaA1 PRO 231 HD2 0.47 0.25 -0.04 -0.04 3.68 4.32 3hpaA1 PRO 231 HD3 0.22 0.06 -0.03 -0.04 3.65 3.85 3hpaA1 CYS 232 H 0.11 0.34 0.40 -0.55 8.50 8.80 3hpaA1 CYS 232 HA 0.29 0.03 0.38 -0.75 4.58 4.52 3hpaA1 CYS 232 HB2 -0.13 0.02 0.14 -0.04 2.97 2.96 3hpaA1 CYS 232 HB3 -0.06 -0.03 0.13 -0.04 2.97 2.97 3hpaA1 SER 233 H -0.06 0.21 -0.17 -0.55 8.46 7.90 3hpaA1 SER 233 HA -0.20 0.22 0.49 -0.75 4.49 4.23 3hpaA1 SER 233 HB2 -0.25 0.09 0.20 -0.04 3.95 3.95 3hpaA1 SER 233 HB3 -0.01 0.13 -0.07 -0.04 3.93 3.94 3hpaA1 PRO 234 HA -0.22 0.14 0.52 -0.51 4.44 4.37 3hpaA1 PRO 234 HB2 0.28 0.05 0.03 -0.04 2.28 2.60 3hpaA1 PRO 234 HB3 -0.29 0.10 0.07 -0.04 2.02 1.85 3hpaA1 PRO 234 HG2 -1.75 -0.03 0.06 -0.04 2.03 0.26 3hpaA1 PRO 234 HG3 -0.45 0.07 0.08 -0.04 2.03 1.70 3hpaA1 PRO 234 HD2 -0.52 0.09 0.29 -0.04 3.68 3.50 3hpaA1 PRO 234 HD3 -0.41 0.26 0.18 -0.04 3.65 3.63 3hpaA1 PHE 235 H -0.41 0.05 -0.33 -0.55 8.34 7.09 3hpaA1 PHE 235 HA 0.02 0.28 0.81 -0.75 4.62 4.97 3hpaA1 PHE 235 HB2 -0.26 -0.03 -0.02 -0.04 3.15 2.79 3hpaA1 PHE 235 HB3 -0.47 0.04 0.13 -0.04 3.06 2.72 3hpaA1 PHE 235 HD2 -0.13 0.06 -0.17 -0.04 7.28 7.01 3hpaA1 PHE 235 HE2 -0.28 -0.02 -0.01 -0.04 7.38 7.03 3hpaA1 PHE 235 HZ -0.03 0.04 0.01 -0.04 7.32 7.29 3hpaA1 SER 236 H -0.02 0.30 -0.32 -0.55 8.46 7.87 3hpaA1 SER 236 HA 0.04 0.24 0.90 -0.75 4.49 4.92 3hpaA1 SER 236 HB2 0.01 -0.03 0.21 -0.04 3.95 4.10 3hpaA1 SER 236 HB3 -0.01 -0.03 -0.03 -0.04 3.93 3.82 3hpaA1 VAL 237 H 0.03 0.26 -0.07 -0.55 8.24 7.91 3hpaA1 VAL 237 HA 0.05 0.10 0.76 -0.75 4.13 4.28 3hpaA1 VAL 237 HB 0.04 -0.12 0.12 -0.04 2.12 2.12 3hpaA1 VAL 237 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 3hpaA1 VAL 237 HG23 -0.01 0.11 -0.13 -0.04 0.95 0.88 3hpaA1 SER 238 H 0.05 0.06 0.14 -0.55 8.46 8.16 3hpaA1 SER 238 HA 0.09 0.23 0.55 -0.75 4.49 4.61 3hpaA1 SER 238 HB2 0.06 0.04 0.19 -0.04 3.95 4.19 3hpaA1 SER 238 HB3 0.05 0.11 0.13 -0.04 3.93 4.19 3hpaA1 ARG 239 H 0.10 0.22 0.21 -0.55 8.46 8.43 3hpaA1 ARG 239 HA 0.03 0.18 0.52 -0.75 4.34 4.32 3hpaA1 ARG 239 HB2 0.00 0.09 0.12 -0.04 1.90 2.07 3hpaA1 ARG 239 HB3 0.17 0.08 0.14 -0.04 1.80 2.15 3hpaA1 ARG 239 HG2 0.08 -0.13 0.10 -0.04 1.67 1.67 3hpaA1 ARG 239 HG3 0.05 0.03 -0.19 -0.04 1.67 1.52 3hpaA1 ARG 239 HD2 0.07 0.01 -0.01 -0.04 3.22 3.24 3hpaA1 ARG 239 HD3 0.08 0.07 -0.00 -0.04 3.22 3.33 3hpaA1 ASP 240 H 0.05 -0.02 -0.23 -0.55 8.40 7.66 3hpaA1 ASP 240 HA 0.04 0.18 0.45 -0.75 4.63 4.55 3hpaA1 ASP 240 HB2 0.04 -0.10 0.08 -0.04 2.71 2.70 3hpaA1 ASP 240 HB3 0.04 0.07 -0.04 -0.04 2.70 2.72 3hpaA1 LEU 241 H 0.05 0.03 -0.21 -0.55 8.37 7.69 3hpaA1 LEU 241 HA 0.06 0.07 0.38 -0.75 4.35 4.11 3hpaA1 LEU 241 HB2 0.05 -0.08 0.10 -0.04 1.64 1.67 3hpaA1 LEU 241 HB3 0.05 0.12 0.08 -0.04 1.64 1.85 3hpaA1 LEU 241 HG 0.06 -0.02 -0.01 -0.04 1.64 1.63 3hpaA1 LEU 241 HD13 0.08 0.01 -0.24 -0.04 0.93 0.74 3hpaA1 LEU 241 HD23 0.06 -0.00 0.00 -0.04 0.89 0.90 3hpaA1 MET 242 H 0.04 0.37 -0.28 -0.55 8.47 8.06 3hpaA1 MET 242 HA 0.16 0.02 0.30 -0.75 4.52 4.25 3hpaA1 MET 242 HB2 -0.03 0.05 0.15 -0.04 2.15 2.29 3hpaA1 MET 242 HB3 -0.09 0.07 -0.02 -0.04 2.03 1.95 3hpaA1 MET 242 HG2 -0.06 0.11 -0.02 -0.04 2.63 2.62 3hpaA1 MET 242 HG3 -0.21 0.00 0.02 -0.04 2.56 2.33 3hpaA1 MET 242 HE3 -1.46 0.01 -0.10 -0.04 2.10 0.50 3hpaA1 ARG 243 H 0.08 0.39 -0.27 -0.55 8.46 8.10 3hpaA1 ARG 243 HA 0.13 0.22 0.47 -0.75 4.34 4.40 3hpaA1 ARG 243 HB2 0.05 0.01 0.18 -0.04 1.90 2.09 3hpaA1 ARG 243 HB3 0.05 -0.03 0.02 -0.04 1.80 1.79 3hpaA1 ARG 243 HG2 0.05 0.07 0.10 -0.04 1.67 1.84 3hpaA1 ARG 243 HG3 0.03 0.16 0.12 -0.04 1.67 1.95 3hpaA1 ARG 243 HD2 0.03 -0.08 0.01 -0.04 3.22 3.14 3hpaA1 ARG 243 HD3 0.03 0.04 0.02 -0.04 3.22 3.27 3hpaA1 ASP 244 H 0.07 0.55 -0.07 -0.55 8.40 8.41 3hpaA1 ASP 244 HA 0.04 0.01 0.44 -0.75 4.63 4.37 3hpaA1 ASP 244 HB2 0.06 0.02 0.20 -0.04 2.71 2.96 3hpaA1 ASP 244 HB3 0.05 -0.05 -0.00 -0.04 2.70 2.65 3hpaA1 ALA 245 H 0.13 0.82 -0.11 -0.55 8.40 8.70 3hpaA1 ALA 245 HA 0.07 -0.06 0.36 -0.75 4.34 3.96 3hpaA1 ALA 245 HB3 0.26 0.02 0.04 -0.04 1.41 1.69 3hpaA1 ALA 246 H 0.13 0.51 -0.16 -0.55 8.40 8.34 3hpaA1 ALA 246 HA -0.34 0.02 0.34 -0.75 4.34 3.61 3hpaA1 ALA 246 HB3 -0.16 0.05 0.09 -0.04 1.41 1.34 3hpaA1 VAL 247 H -0.01 0.52 -0.10 -0.55 8.24 8.11 3hpaA1 VAL 247 HA -0.05 0.04 0.44 -0.75 4.13 3.80 3hpaA1 VAL 247 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 3hpaA1 VAL 247 HG13 0.02 0.09 0.18 -0.04 0.97 1.22 3hpaA1 VAL 247 HG23 -0.02 -0.02 -0.11 -0.04 0.95 0.77 3hpaA1 LEU 248 H 0.01 0.77 -0.06 -0.55 8.37 8.54 3hpaA1 LEU 248 HA 0.06 -0.04 0.39 -0.75 4.35 4.00 3hpaA1 LEU 248 HB2 0.05 -0.05 0.09 -0.04 1.64 1.69 3hpaA1 LEU 248 HB3 0.04 0.12 0.21 -0.04 1.64 1.96 3hpaA1 LEU 248 HG 0.07 0.03 -0.26 -0.04 1.64 1.44 3hpaA1 LEU 248 HD13 0.22 -0.02 0.03 -0.04 0.93 1.11 3hpaA1 LEU 248 HD23 0.02 -0.04 -0.05 -0.04 0.89 0.78 3hpaA1 ALA 249 H -0.04 0.81 -0.08 -0.55 8.40 8.54 3hpaA1 ALA 249 HA -0.01 -0.08 0.35 -0.75 4.34 3.85 3hpaA1 ALA 249 HB3 -0.15 0.06 -0.01 -0.04 1.41 1.26 3hpaA1 ARG 250 H -0.09 0.69 -0.02 -0.55 8.46 8.49 3hpaA1 ARG 250 HA -0.08 0.06 0.47 -0.75 4.34 4.03 3hpaA1 ARG 250 HB2 -0.08 0.10 0.18 -0.04 1.90 2.06 3hpaA1 ARG 250 HB3 -0.07 -0.08 0.02 -0.04 1.80 1.64 3hpaA1 ARG 250 HG2 -0.10 -0.07 0.04 -0.04 1.67 1.50 3hpaA1 ARG 250 HG3 -0.11 -0.02 0.08 -0.04 1.67 1.57 3hpaA1 ARG 250 HD2 -0.19 -0.00 0.05 -0.04 3.22 3.04 3hpaA1 ARG 250 HD3 -0.17 0.00 0.00 -0.04 3.22 3.01 3hpaA1 GLU 251 H -0.04 0.45 -0.46 -0.55 8.60 8.01 3hpaA1 GLU 251 HA -0.11 -0.00 0.51 -0.75 4.29 3.93 3hpaA1 GLU 251 HB2 -0.09 0.02 0.12 -0.04 2.09 2.10 3hpaA1 GLU 251 HB3 -0.10 0.20 0.22 -0.04 1.99 2.26 3hpaA1 GLU 251 HG2 -0.49 0.01 -0.13 -0.04 2.34 1.69 3hpaA1 GLU 251 HG3 -0.19 -0.07 0.06 -0.04 2.34 2.10 3hpaA1 TYR 252 H 0.09 0.40 -0.04 -0.55 8.29 8.19 3hpaA1 TYR 252 HA -0.03 0.12 0.75 -0.75 4.56 4.64 3hpaA1 TYR 252 HB2 -0.09 0.03 0.08 -0.04 3.06 3.04 3hpaA1 TYR 252 HB3 -0.08 -0.02 0.10 -0.04 2.98 2.93 3hpaA1 TYR 252 HD2 -0.03 0.14 0.02 -0.04 7.15 7.24 3hpaA1 TYR 252 HE2 -0.02 -0.04 -0.01 -0.04 6.85 6.74 3hpaA1 GLY 253 H -0.01 0.20 -0.44 -0.55 8.43 7.63 3hpaA1 GLY 253 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 3hpaA1 GLY 253 HA3 0.02 -0.02 0.43 -0.51 4.01 3.93 3hpaA1 VAL 254 H -0.06 0.41 0.02 -0.55 8.24 8.06 3hpaA1 VAL 254 HA -0.13 0.21 0.90 -0.75 4.13 4.35 3hpaA1 VAL 254 HB -0.18 0.10 0.18 -0.04 2.12 2.19 3hpaA1 VAL 254 HG13 -0.69 -0.01 -0.14 -0.04 0.97 0.09 3hpaA1 VAL 254 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.76 3hpaA1 SER 255 H 0.01 0.13 0.18 -0.55 8.46 8.23 3hpaA1 SER 255 HA -0.05 0.30 0.80 -0.75 4.49 4.79 3hpaA1 SER 255 HB2 0.28 -0.12 -0.00 -0.04 3.95 4.07 3hpaA1 SER 255 HB3 0.32 0.06 -0.05 -0.04 3.93 4.22 3hpaA1 LEU 256 H -0.14 0.71 0.39 -0.55 8.37 8.79 3hpaA1 LEU 256 HA -0.28 0.23 0.95 -0.75 4.35 4.50 3hpaA1 LEU 256 HB2 -0.80 0.01 0.08 -0.04 1.64 0.90 3hpaA1 LEU 256 HB3 -2.01 -0.07 -0.03 -0.04 1.64 -0.51 3hpaA1 LEU 256 HG -0.45 0.05 -0.32 -0.04 1.64 0.88 3hpaA1 LEU 256 HD13 -0.88 0.00 -0.07 -0.04 0.93 -0.06 3hpaA1 LEU 256 HD23 -0.68 -0.00 -0.16 -0.04 0.89 0.00 3hpaA1 HIS 257 H 0.04 0.53 0.29 -0.55 8.41 8.72 3hpaA1 HIS 257 HA -0.64 0.30 0.82 -0.75 4.63 4.36 3hpaA1 HIS 257 HB2 -1.85 0.10 -0.32 -0.04 3.26 1.14 3hpaA1 HIS 257 HB3 -0.71 -0.10 -0.17 -0.04 3.20 2.18 3hpaA1 HIS 257 HD2 -0.64 -0.07 -0.21 -0.04 6.97 6.00 3hpaA1 HIS 257 HE1 -0.43 -0.13 -0.16 -0.04 7.75 7.00 3hpaA1 THR 258 H -0.82 0.40 0.30 -0.55 8.28 7.60 3hpaA1 THR 258 HA -0.58 0.12 0.37 -0.75 4.39 3.55 3hpaA1 THR 258 HB -0.46 0.16 -0.27 -0.04 4.32 3.71 3hpaA1 THR 258 HG23 -0.29 -0.01 -0.29 -0.04 1.22 0.58 3hpaA1 HIS 259 H -0.13 0.53 0.29 -0.55 8.41 8.56 3hpaA1 HIS 259 HA -0.14 0.07 0.78 -0.75 4.63 4.58 3hpaA1 HIS 259 HB2 -0.06 0.03 0.25 -0.04 3.26 3.44 3hpaA1 HIS 259 HB3 0.04 -0.13 0.05 -0.04 3.20 3.13 3hpaA1 HIS 259 HD2 0.24 -0.03 -0.04 -0.04 6.97 7.10 3hpaA1 HIS 259 HE1 0.17 -0.04 0.01 -0.04 7.75 7.85 3hpaA1 LEU 260 H 0.11 0.48 0.24 -0.55 8.37 8.66 3hpaA1 LEU 260 HA -0.04 0.04 0.72 -0.75 4.35 4.31 3hpaA1 LEU 260 HB2 0.03 0.13 -0.39 -0.04 1.64 1.37 3hpaA1 LEU 260 HB3 0.06 0.03 -0.08 -0.04 1.64 1.62 3hpaA1 LEU 260 HG -0.02 -0.12 -0.19 -0.04 1.64 1.27 3hpaA1 LEU 260 HD13 -0.12 0.03 0.03 -0.04 0.93 0.83 3hpaA1 LEU 260 HD23 -0.25 0.02 -0.21 -0.04 0.89 0.41 3hpaA1 ALA 261 H 0.04 0.19 0.10 -0.55 8.40 8.17 3hpaA1 ALA 261 HA 0.07 0.01 0.29 -0.75 4.34 3.96 3hpaA1 ALA 261 HB3 0.03 0.05 -0.17 -0.04 1.41 1.28 3hpaA1 GLU 262 H 0.04 0.07 -0.16 -0.55 8.60 8.00 3hpaA1 GLU 262 HA 0.03 0.02 0.58 -0.75 4.29 4.16 3hpaA1 GLU 262 HB2 -0.24 0.06 -0.03 -0.04 2.09 1.84 3hpaA1 GLU 262 HB3 -0.06 0.04 0.05 -0.04 1.99 1.97 3hpaA1 GLU 262 HG2 0.05 -0.07 -0.09 -0.04 2.34 2.18 3hpaA1 GLU 262 HG3 -0.06 -0.06 -0.02 -0.04 2.34 2.16 3hpaA1 ASN 263 H -0.01 0.00 -0.07 -0.55 8.53 7.91 3hpaA1 ASN 263 HA -0.04 0.41 0.64 -0.75 4.76 5.02 3hpaA1 ASN 263 HB2 -0.07 -0.09 0.21 -0.04 2.88 2.89 3hpaA1 ASN 263 HB3 -0.12 0.22 -0.05 -0.04 2.79 2.80 3hpaA1 ASN 263 HD21 -0.12 0.05 -0.08 -0.04 7.03 6.84 3hpaA1 ASN 263 HD22 -0.14 0.03 -0.25 -0.04 7.74 7.34 3hpaA1 VAL 264 H -0.02 0.28 0.17 -0.55 8.24 8.12 3hpaA1 VAL 264 HA 0.01 0.14 0.46 -0.75 4.13 3.98 3hpaA1 VAL 264 HB 0.01 0.04 0.04 -0.04 2.12 2.17 3hpaA1 VAL 264 HG13 -0.00 0.05 0.07 -0.04 0.97 1.04 3hpaA1 VAL 264 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 3hpaA1 ASN 265 H 0.00 0.09 -0.11 -0.55 8.53 7.96 3hpaA1 ASN 265 HA 0.05 0.15 0.39 -0.75 4.76 4.60 3hpaA1 ASN 265 HB2 0.02 -0.06 0.01 -0.04 2.88 2.81 3hpaA1 ASN 265 HB3 0.12 0.07 -0.05 -0.04 2.79 2.89 3hpaA1 ASN 265 HD21 0.22 0.04 0.01 -0.04 7.03 7.26 3hpaA1 ASN 265 HD22 0.02 -0.03 0.00 -0.04 7.74 7.68 3hpaA1 ASP 266 H 0.03 0.05 -0.43 -0.55 8.40 7.50 3hpaA1 ASP 266 HA 0.09 0.08 0.34 -0.75 4.63 4.39 3hpaA1 ASP 266 HB2 0.07 0.21 0.11 -0.04 2.71 3.05 3hpaA1 ASP 266 HB3 0.19 -0.01 0.02 -0.04 2.70 2.86 3hpaA1 ILE 267 H 0.04 0.26 -0.16 -0.55 8.25 7.84 3hpaA1 ILE 267 HA 0.05 0.02 0.43 -0.75 4.18 3.94 3hpaA1 ILE 267 HB 0.03 -0.01 0.12 -0.04 1.89 1.98 3hpaA1 ILE 267 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.43 3hpaA1 ILE 267 HG13 0.01 0.07 -0.30 -0.04 1.21 0.95 3hpaA1 ILE 267 HG23 0.02 0.02 0.13 -0.04 0.93 1.05 3hpaA1 ILE 267 HD13 0.02 -0.00 0.04 -0.04 0.88 0.89 3hpaA1 ALA 268 H 0.02 0.31 -0.13 -0.55 8.40 8.05 3hpaA1 ALA 268 HA -0.02 0.01 0.32 -0.75 4.34 3.90 3hpaA1 ALA 268 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3hpaA1 TYR 269 H 0.03 0.09 -1.08 -0.55 8.29 6.79 3hpaA1 TYR 269 HA -0.23 0.14 0.64 -0.75 4.56 4.35 3hpaA1 TYR 269 HB2 -0.21 -0.00 -0.07 -0.04 3.06 2.74 3hpaA1 TYR 269 HB3 -0.45 0.00 0.09 -0.04 2.98 2.59 3hpaA1 TYR 269 HD2 -0.94 0.00 -0.00 -0.04 7.15 6.17 3hpaA1 TYR 269 HE2 -0.32 -0.01 0.00 -0.04 6.85 6.48 3hpaA1 THR 277 HA 0.04 0.16 0.31 -0.75 4.39 4.14 3hpaA1 THR 277 HB 0.02 -0.01 0.17 -0.04 4.32 4.47 3hpaA1 THR 277 HG23 0.01 0.03 0.06 -0.04 1.22 1.28 3hpaA1 PRO 278 HA 0.21 0.14 0.48 -0.51 4.44 4.75 3hpaA1 PRO 278 HB2 0.04 -0.00 0.04 -0.04 2.28 2.32 3hpaA1 PRO 278 HB3 0.08 -0.05 0.09 -0.04 2.02 2.10 3hpaA1 PRO 278 HG2 0.09 -0.04 -0.01 -0.04 2.03 2.04 3hpaA1 PRO 278 HG3 0.21 0.18 0.01 -0.04 2.03 2.38 3hpaA1 PRO 278 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 3hpaA1 PRO 278 HD3 0.07 0.28 0.23 -0.04 3.65 4.19 3hpaA1 ALA 279 H 0.01 0.09 -0.11 -0.55 8.40 7.85 3hpaA1 ALA 279 HA 0.09 0.18 0.44 -0.75 4.34 4.30 3hpaA1 ALA 279 HB3 -0.12 0.02 0.03 -0.04 1.41 1.30 3hpaA1 GLU 280 H 0.07 0.09 -0.22 -0.55 8.60 7.98 3hpaA1 GLU 280 HA 0.08 0.05 0.37 -0.75 4.29 4.04 3hpaA1 GLU 280 HB2 0.10 0.27 0.09 -0.04 2.09 2.51 3hpaA1 GLU 280 HB3 0.08 0.01 0.01 -0.04 1.99 2.04 3hpaA1 GLU 280 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 3hpaA1 GLU 280 HG3 0.04 -0.16 0.03 -0.04 2.34 2.21 3hpaA1 TYR 281 H 0.23 0.63 -0.22 -0.55 8.29 8.37 3hpaA1 TYR 281 HA 0.06 0.01 0.31 -0.75 4.56 4.19 3hpaA1 TYR 281 HB2 0.11 0.16 0.03 -0.04 3.06 3.32 3hpaA1 TYR 281 HB3 0.07 0.09 0.09 -0.04 2.98 3.19 3hpaA1 TYR 281 HD2 0.02 0.00 -0.05 -0.04 7.15 7.08 3hpaA1 TYR 281 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 3hpaA1 ALA 282 H 0.14 0.27 -0.46 -0.55 8.40 7.80 3hpaA1 ALA 282 HA -0.01 -0.00 0.40 -0.75 4.34 3.98 3hpaA1 ALA 282 HB3 0.13 0.06 0.07 -0.04 1.41 1.64 3hpaA1 GLU 283 H 0.13 0.72 -0.01 -0.55 8.60 8.89 3hpaA1 GLU 283 HA 0.12 0.03 0.25 -0.75 4.29 3.94 3hpaA1 GLU 283 HB2 0.12 -0.02 0.00 -0.04 2.09 2.16 3hpaA1 GLU 283 HB3 0.09 0.02 0.11 -0.04 1.99 2.17 3hpaA1 GLU 283 HG2 0.06 0.02 -0.36 -0.04 2.34 2.02 3hpaA1 GLU 283 HG3 0.07 0.01 -0.06 -0.04 2.34 2.32 3hpaA1 ASP 284 H 0.05 0.68 -0.20 -0.55 8.40 8.38 3hpaA1 ASP 284 HA 0.03 0.01 0.35 -0.75 4.63 4.27 3hpaA1 ASP 284 HB2 0.05 -0.01 0.05 -0.04 2.71 2.76 3hpaA1 ASP 284 HB3 -0.02 0.11 0.08 -0.04 2.70 2.82 3hpaA1 LEU 285 H -0.04 0.36 -0.36 -0.55 8.37 7.78 3hpaA1 LEU 285 HA 0.00 0.06 0.59 -0.75 4.35 4.24 3hpaA1 LEU 285 HB2 -0.08 0.10 0.12 -0.04 1.64 1.74 3hpaA1 LEU 285 HB3 0.14 -0.05 0.02 -0.04 1.64 1.70 3hpaA1 LEU 285 HG -0.42 -0.09 0.03 -0.04 1.64 1.12 3hpaA1 LEU 285 HD13 -0.07 -0.04 0.05 -0.04 0.93 0.83 3hpaA1 LEU 285 HD23 -0.65 0.10 -0.01 -0.04 0.89 0.29 3hpaA1 GLY 286 H 0.09 0.40 -0.61 -0.55 8.43 7.76 3hpaA1 GLY 286 HA2 0.04 0.04 0.29 -0.51 4.01 3.88 3hpaA1 GLY 286 HA3 0.03 0.07 0.60 -0.51 4.01 4.20 3hpaA1 TRP 287 H 0.35 0.57 -0.13 -0.55 7.97 8.20 3hpaA1 TRP 287 HA -0.03 0.20 0.59 -0.75 4.62 4.63 3hpaA1 TRP 287 HB2 0.03 -0.01 0.09 -0.04 3.23 3.30 3hpaA1 TRP 287 HB3 0.16 -0.06 0.07 -0.04 3.23 3.35 3hpaA1 TRP 287 HD1 -0.05 0.10 -0.33 -0.04 7.22 6.89 3hpaA1 TRP 287 HE1 -0.04 0.24 0.01 -0.04 10.20 10.37 3hpaA1 TRP 287 HE3 -0.17 -0.01 -0.22 -0.04 7.59 7.15 3hpaA1 TRP 287 HZ2 -0.05 -0.07 -0.08 -0.04 7.44 7.19 3hpaA1 TRP 287 HZ3 -0.33 -0.11 -0.49 -0.04 7.13 6.16 3hpaA1 TRP 287 HH2 -0.14 0.12 -0.04 -0.04 7.19 7.09 3hpaA1 VAL 288 H 0.00 0.63 -0.27 -0.55 8.24 8.06 3hpaA1 VAL 288 HA 0.02 0.10 0.54 -0.75 4.13 4.04 3hpaA1 VAL 288 HB 0.06 -0.01 -0.05 -0.04 2.12 2.08 3hpaA1 VAL 288 HG13 0.18 -0.03 -0.37 -0.04 0.97 0.71 3hpaA1 VAL 288 HG23 0.05 -0.00 -0.20 -0.04 0.95 0.75 3hpaA1 GLY 289 H -0.05 0.13 -0.02 -0.55 8.43 7.94 3hpaA1 GLY 289 HA2 -0.05 0.16 0.35 -0.51 4.01 3.95 3hpaA1 GLY 289 HA3 -0.17 0.16 0.84 -0.51 4.01 4.33 3hpaA1 HIS 290 H -0.15 0.11 0.17 -0.55 8.41 8.00 3hpaA1 HIS 290 HA -0.01 0.37 0.46 -0.75 4.63 4.68 3hpaA1 HIS 290 HB2 -0.02 0.04 0.13 -0.04 3.26 3.37 3hpaA1 HIS 290 HB3 -0.01 0.01 0.16 -0.04 3.20 3.32 3hpaA1 HIS 290 HD2 -0.02 -0.00 0.08 -0.04 6.97 6.99 3hpaA1 HIS 290 HE1 -0.02 0.04 -0.05 -0.04 7.75 7.67 3hpaA1 ASP 291 H -0.51 -0.02 -0.40 -0.55 8.40 6.92 3hpaA1 ASP 291 HA 0.01 0.24 0.58 -0.75 4.63 4.71 3hpaA1 ASP 291 HB2 -0.12 0.07 0.08 -0.04 2.71 2.70 3hpaA1 ASP 291 HB3 -0.16 0.00 -0.05 -0.04 2.70 2.45 3hpaA1 VAL 292 H -0.05 0.50 -0.53 -0.55 8.24 7.62 3hpaA1 VAL 292 HA -0.10 0.25 0.90 -0.75 4.13 4.43 3hpaA1 VAL 292 HB -0.12 -0.01 -0.22 -0.04 2.12 1.73 3hpaA1 VAL 292 HG13 -0.22 -0.01 -0.31 -0.04 0.97 0.40 3hpaA1 VAL 292 HG23 -0.31 -0.04 -0.49 -0.04 0.95 0.08 3hpaA1 TRP 293 H -0.16 0.43 0.20 -0.55 7.97 7.89 3hpaA1 TRP 293 HA -0.14 0.22 0.52 -0.75 4.62 4.47 3hpaA1 TRP 293 HB2 -0.05 -0.17 -0.15 -0.04 3.23 2.82 3hpaA1 TRP 293 HB3 -0.09 0.34 -0.26 -0.04 3.23 3.17 3hpaA1 TRP 293 HD1 -0.00 -0.13 -0.51 -0.04 7.22 6.54 3hpaA1 TRP 293 HE1 -0.31 0.32 -0.09 -0.04 10.20 10.08 3hpaA1 TRP 293 HE3 -0.11 0.09 -0.21 -0.04 7.59 7.31 3hpaA1 TRP 293 HZ2 -0.55 -0.09 -0.17 -0.04 7.44 6.59 3hpaA1 TRP 293 HZ3 -0.08 -0.01 -0.23 -0.04 7.13 6.76 3hpaA1 TRP 293 HH2 -0.17 -0.07 -0.21 -0.04 7.19 6.71 3hpaA1 HIS 294 H 0.19 0.80 0.25 -0.55 8.41 9.11 3hpaA1 HIS 294 HA -0.23 0.21 1.09 -0.75 4.63 4.96 3hpaA1 HIS 294 HB2 0.15 -0.01 0.00 -0.04 3.26 3.37 3hpaA1 HIS 294 HB3 0.00 -0.08 -0.08 -0.04 3.20 3.00 3hpaA1 HIS 294 HD2 -0.40 0.14 -0.11 -0.04 6.97 6.56 3hpaA1 HIS 294 HE1 0.29 0.00 -0.10 -0.04 7.75 7.89 3hpaA1 ALA 295 H -0.34 0.52 0.31 -0.55 8.40 8.34 3hpaA1 ALA 295 HA -0.08 0.10 0.66 -0.75 4.34 4.27 3hpaA1 ALA 295 HB3 -0.91 -0.01 0.02 -0.04 1.41 0.47 3hpaA1 HIS 296 H -0.08 0.70 0.23 -0.55 8.41 8.71 3hpaA1 HIS 296 HA 0.10 -0.02 0.43 -0.75 4.63 4.37 3hpaA1 HIS 296 HB2 0.06 0.18 0.38 -0.04 3.26 3.85 3hpaA1 HIS 296 HB3 0.05 -0.07 0.11 -0.04 3.20 3.25 3hpaA1 HIS 296 HD2 0.05 0.01 0.06 -0.04 6.97 7.05 3hpaA1 HIS 296 HE1 0.28 -0.02 -0.08 -0.04 7.75 7.89 3hpaA1 CYS 297 H 0.20 0.45 0.13 -0.55 8.50 8.73 3hpaA1 CYS 297 HA 0.10 0.09 0.25 -0.75 4.58 4.27 3hpaA1 CYS 297 HB2 0.18 0.15 -0.35 -0.04 2.97 2.90 3hpaA1 CYS 297 HB3 0.11 -0.09 0.07 -0.04 2.97 3.02 3hpaA1 VAL 298 H 0.12 0.00 -0.40 -0.55 8.24 7.41 3hpaA1 VAL 298 HA 0.10 0.02 0.34 -0.75 4.13 3.84 3hpaA1 VAL 298 HB 0.09 -0.05 -0.09 -0.04 2.12 2.02 3hpaA1 VAL 298 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 3hpaA1 VAL 298 HG23 0.05 -0.01 -0.62 -0.04 0.95 0.34 3hpaA1 GLN 299 H 0.04 0.58 -0.17 -0.55 8.47 8.37 3hpaA1 GLN 299 HA 0.02 0.22 0.61 -0.75 4.36 4.46 3hpaA1 GLN 299 HB2 0.02 0.02 -0.23 -0.04 2.15 1.92 3hpaA1 GLN 299 HB3 0.02 -0.14 -0.02 -0.04 2.02 1.84 3hpaA1 GLN 299 HG2 0.01 -0.06 -0.29 -0.04 2.40 2.01 3hpaA1 GLN 299 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.33 3hpaA1 GLN 299 HE21 0.02 0.05 -0.07 -0.04 6.97 6.92 3hpaA1 GLN 299 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.58 3hpaA1 LEU 300 H 0.01 0.46 -0.52 -0.55 8.37 7.78 3hpaA1 LEU 300 HA -0.07 -0.13 0.45 -0.75 4.35 3.85 3hpaA1 LEU 300 HB2 -0.05 0.00 0.04 -0.04 1.64 1.59 3hpaA1 LEU 300 HB3 -0.06 0.12 0.04 -0.04 1.64 1.70 3hpaA1 LEU 300 HG -0.25 0.04 -0.21 -0.04 1.64 1.18 3hpaA1 LEU 300 HD13 -0.38 -0.05 -0.04 -0.04 0.93 0.42 3hpaA1 LEU 300 HD23 -0.42 0.04 -0.23 -0.04 0.89 0.23 3hpaA1 ASP 301 H -0.07 -0.02 0.21 -0.55 8.40 7.98 3hpaA1 ASP 301 HA -0.03 0.25 0.54 -0.75 4.63 4.64 3hpaA1 ASP 301 HB2 -0.02 -0.01 0.19 -0.04 2.71 2.83 3hpaA1 ASP 301 HB3 -0.02 0.14 0.15 -0.04 2.70 2.94 3hpaA1 ASP 302 H -0.03 0.20 0.16 -0.55 8.40 8.18 3hpaA1 ASP 302 HA -0.04 0.15 0.37 -0.75 4.63 4.36 3hpaA1 ASP 302 HB2 -0.02 -0.04 0.14 -0.04 2.71 2.75 3hpaA1 ASP 302 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 3hpaA1 ALA 303 H -0.04 0.05 -0.21 -0.55 8.40 7.66 3hpaA1 ALA 303 HA -0.02 0.15 0.45 -0.75 4.34 4.16 3hpaA1 ALA 303 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3hpaA1 GLY 304 H -0.10 0.03 -0.22 -0.55 8.43 7.59 3hpaA1 GLY 304 HA2 -0.21 0.03 0.33 -0.51 4.01 3.65 3hpaA1 GLY 304 HA3 -0.32 -0.02 0.25 -0.51 4.01 3.41 3hpaA1 ILE 305 H -0.15 0.46 -0.32 -0.55 8.25 7.69 3hpaA1 ILE 305 HA -0.13 0.05 0.28 -0.75 4.18 3.62 3hpaA1 ILE 305 HB -0.06 0.06 0.07 -0.04 1.89 1.92 3hpaA1 ILE 305 HG12 -0.06 -0.00 -0.10 -0.04 1.49 1.29 3hpaA1 ILE 305 HG13 -0.11 0.07 -0.20 -0.04 1.21 0.93 3hpaA1 ILE 305 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.68 3hpaA1 ILE 305 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.63 3hpaA1 GLY 306 H -0.04 0.46 -0.11 -0.55 8.43 8.20 3hpaA1 GLY 306 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 3hpaA1 GLY 306 HA3 0.01 -0.00 0.31 -0.51 4.01 3.81 3hpaA1 LEU 307 H 0.00 0.51 -0.27 -0.55 8.37 8.07 3hpaA1 LEU 307 HA 0.09 -0.01 0.35 -0.75 4.35 4.02 3hpaA1 LEU 307 HB2 0.06 -0.06 0.03 -0.04 1.64 1.62 3hpaA1 LEU 307 HB3 0.03 0.12 0.17 -0.04 1.64 1.92 3hpaA1 LEU 307 HG 0.36 0.05 -0.39 -0.04 1.64 1.62 3hpaA1 LEU 307 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.93 3hpaA1 LEU 307 HD23 0.15 -0.04 -0.12 -0.04 0.89 0.84 3hpaA1 PHE 308 H 0.20 0.68 -0.01 -0.55 8.34 8.66 3hpaA1 PHE 308 HA 0.07 -0.10 0.37 -0.75 4.62 4.21 3hpaA1 PHE 308 HB2 0.05 0.04 0.10 -0.04 3.15 3.30 3hpaA1 PHE 308 HB3 0.08 0.26 -0.05 -0.04 3.06 3.31 3hpaA1 PHE 308 HD2 0.08 -0.03 -0.15 -0.04 7.28 7.14 3hpaA1 PHE 308 HE2 0.02 -0.04 -0.10 -0.04 7.38 7.21 3hpaA1 PHE 308 HZ -0.36 -0.09 -0.11 -0.04 7.32 6.72 3hpaA1 ALA 309 H 0.16 0.56 -0.27 -0.55 8.40 8.31 3hpaA1 ALA 309 HA 0.10 0.07 0.20 -0.75 4.34 3.96 3hpaA1 ALA 309 HB3 0.06 0.03 -0.04 -0.04 1.41 1.41 3hpaA1 ARG 310 H 0.08 0.50 -0.04 -0.55 8.46 8.45 3hpaA1 ARG 310 HA 0.05 0.07 0.50 -0.75 4.34 4.20 3hpaA1 ARG 310 HB2 0.04 -0.08 0.06 -0.04 1.90 1.88 3hpaA1 ARG 310 HB3 0.04 -0.05 0.10 -0.04 1.80 1.86 3hpaA1 ARG 310 HG2 0.07 0.35 0.17 -0.04 1.67 2.21 3hpaA1 ARG 310 HG3 0.07 0.07 0.05 -0.04 1.67 1.82 3hpaA1 ARG 310 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.14 3hpaA1 ARG 310 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 3hpaA1 THR 311 H 0.10 0.43 -0.25 -0.55 8.28 8.01 3hpaA1 THR 311 HA 0.05 0.13 0.77 -0.75 4.39 4.59 3hpaA1 THR 311 HB 0.04 -0.11 0.03 -0.04 4.32 4.23 3hpaA1 THR 311 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.16 3hpaA1 GLY 312 H 0.07 0.42 -0.22 -0.55 8.43 8.16 3hpaA1 GLY 312 HA2 0.05 0.10 0.30 -0.51 4.01 3.94 3hpaA1 GLY 312 HA3 0.06 -0.03 0.42 -0.51 4.01 3.95 3hpaA1 THR 313 H 0.03 0.20 -0.11 -0.55 8.28 7.86 3hpaA1 THR 313 HA -0.07 0.37 0.49 -0.75 4.39 4.43 3hpaA1 THR 313 HB -0.45 -0.12 0.10 -0.04 4.32 3.81 3hpaA1 THR 313 HG23 -0.52 0.03 -0.15 -0.04 1.22 0.54 3hpaA1 GLY 314 H 0.03 0.63 0.36 -0.55 8.43 8.91 3hpaA1 GLY 314 HA2 0.08 0.32 0.69 -0.51 4.01 4.60 3hpaA1 GLY 314 HA3 0.11 0.05 0.39 -0.51 4.01 4.05 3hpaA1 VAL 315 H 0.15 0.51 0.27 -0.55 8.24 8.62 3hpaA1 VAL 315 HA 0.28 0.29 0.92 -0.75 4.13 4.86 3hpaA1 VAL 315 HB 0.21 -0.05 -0.20 -0.04 2.12 2.05 3hpaA1 VAL 315 HG13 0.38 0.01 -0.30 -0.04 0.97 1.02 3hpaA1 VAL 315 HG23 0.15 0.02 -0.05 -0.04 0.95 1.03 3hpaA1 ALA 316 H 0.25 0.57 0.00 -0.55 8.40 8.68 3hpaA1 ALA 316 HA 0.16 0.16 0.58 -0.75 4.34 4.49 3hpaA1 ALA 316 HB3 0.29 -0.03 -0.25 -0.04 1.41 1.38 3hpaA1 HIS 317 H 0.20 0.81 0.20 -0.55 8.41 9.08 3hpaA1 HIS 317 HA 0.09 0.07 0.61 -0.75 4.63 4.65 3hpaA1 HIS 317 HB2 0.07 0.06 0.02 -0.04 3.26 3.37 3hpaA1 HIS 317 HB3 0.06 0.07 0.16 -0.04 3.20 3.44 3hpaA1 HIS 317 HD2 0.10 0.06 -0.01 -0.04 6.97 7.08 3hpaA1 HIS 317 HE1 0.05 0.00 0.02 -0.04 7.75 7.78 3hpaA1 CYS 318 H -0.05 0.18 0.10 -0.55 8.50 8.17 3hpaA1 CYS 318 HA -0.11 0.41 0.94 -0.75 4.58 5.06 3hpaA1 CYS 318 HB2 0.18 -0.08 0.16 -0.04 2.97 3.19 3hpaA1 CYS 318 HB3 0.07 0.03 -0.06 -0.04 2.97 2.96 3hpaA1 PRO 319 HA -0.13 0.10 0.45 -0.51 4.44 4.35 3hpaA1 PRO 319 HB2 -0.02 0.07 -0.15 -0.04 2.28 2.14 3hpaA1 PRO 319 HB3 0.01 0.06 -0.01 -0.04 2.02 2.04 3hpaA1 PRO 319 HG2 -0.08 -0.08 0.12 -0.04 2.03 1.95 3hpaA1 PRO 319 HG3 -0.04 0.11 0.02 -0.04 2.03 2.08 3hpaA1 PRO 319 HD2 -0.23 0.25 0.10 -0.04 3.68 3.77 3hpaA1 PRO 319 HD3 -0.99 0.11 -0.15 -0.04 3.65 2.58 3hpaA1 CYS 320 H -0.05 0.17 -0.02 -0.55 8.50 8.05 3hpaA1 CYS 320 HA -0.02 0.07 0.36 -0.75 4.58 4.24 3hpaA1 CYS 320 HB2 -0.02 0.03 0.12 -0.04 2.97 3.07 3hpaA1 CYS 320 HB3 -0.00 0.11 0.02 -0.04 2.97 3.06 3hpaA1 SER 321 H -0.00 0.14 -0.20 -0.55 8.46 7.85 3hpaA1 SER 321 HA -0.01 0.14 0.37 -0.75 4.49 4.23 3hpaA1 SER 321 HB2 0.07 0.20 0.16 -0.04 3.95 4.33 3hpaA1 SER 321 HB3 0.11 -0.02 0.07 -0.04 3.93 4.05 3hpaA1 ASN 322 H -0.01 0.53 -0.12 -0.55 8.53 8.39 3hpaA1 ASN 322 HA -0.08 -0.09 0.38 -0.75 4.76 4.21 3hpaA1 ASN 322 HB2 0.01 0.12 0.21 -0.04 2.88 3.18 3hpaA1 ASN 322 HB3 0.02 0.25 0.16 -0.04 2.79 3.18 3hpaA1 ASN 322 HD21 0.22 -0.11 0.01 -0.04 7.03 7.11 3hpaA1 ASN 322 HD22 0.16 -0.02 -0.05 -0.04 7.74 7.79 3hpaA1 MET 323 H -0.03 0.40 -0.49 -0.55 8.47 7.81 3hpaA1 MET 323 HA -0.03 0.05 0.72 -0.75 4.52 4.52 3hpaA1 MET 323 HB2 -0.01 0.11 0.20 -0.04 2.15 2.41 3hpaA1 MET 323 HB3 -0.01 -0.03 -0.00 -0.04 2.03 1.95 3hpaA1 MET 323 HG2 -0.01 -0.03 -0.05 -0.04 2.63 2.50 3hpaA1 MET 323 HG3 -0.00 0.14 -0.06 -0.04 2.56 2.60 3hpaA1 MET 323 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.01 3hpaA1 ARG 324 H -0.03 0.71 0.22 -0.55 8.46 8.81 3hpaA1 ARG 324 HA -0.02 0.05 0.41 -0.75 4.34 4.03 3hpaA1 ARG 324 HB2 0.00 0.04 0.08 -0.04 1.90 1.98 3hpaA1 ARG 324 HB3 -0.02 0.00 -0.01 -0.04 1.80 1.73 3hpaA1 ARG 324 HG2 0.01 0.08 -0.02 -0.04 1.67 1.69 3hpaA1 ARG 324 HG3 0.03 -0.03 -0.05 -0.04 1.67 1.58 3hpaA1 ARG 324 HD2 0.06 -0.19 -0.32 -0.04 3.22 2.73 3hpaA1 ARG 324 HD3 -0.00 0.01 -0.23 -0.04 3.22 2.96 3hpaA1 LEU 325 H -0.10 0.48 -0.26 -0.55 8.37 7.94 3hpaA1 LEU 325 HA -0.18 0.21 0.73 -0.75 4.35 4.36 3hpaA1 LEU 325 HB2 -0.28 0.06 0.04 -0.04 1.64 1.43 3hpaA1 LEU 325 HB3 -0.26 -0.09 -0.04 -0.04 1.64 1.21 3hpaA1 LEU 325 HG -0.42 -0.14 0.06 -0.04 1.64 1.10 3hpaA1 LEU 325 HD13 -0.60 0.03 -0.02 -0.04 0.93 0.30 3hpaA1 LEU 325 HD23 -0.86 -0.03 -0.04 -0.04 0.89 -0.08 3hpaA1 ALA 326 H -0.08 0.23 -0.69 -0.55 8.40 7.32 3hpaA1 ALA 326 HA -0.05 0.09 0.42 -0.75 4.34 4.04 3hpaA1 ALA 326 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 3hpaA1 SER 327 H -0.11 0.15 -0.13 -0.55 8.46 7.82 3hpaA1 SER 327 HA -0.10 -0.06 0.50 -0.75 4.49 4.08 3hpaA1 SER 327 HB2 -0.10 -0.01 0.15 -0.04 3.95 3.95 3hpaA1 SER 327 HB3 -0.11 0.22 0.17 -0.04 3.93 4.16 3hpaA1 GLY 328 H -0.03 0.38 -0.09 -0.55 8.43 8.15 3hpaA1 GLY 328 HA2 -0.02 0.02 0.21 -0.51 4.01 3.71 3hpaA1 GLY 328 HA3 -0.01 0.21 0.88 -0.51 4.01 4.58 3hpaA1 ILE 329 H 0.01 0.17 0.09 -0.55 8.25 7.97 3hpaA1 ILE 329 HA 0.08 0.09 0.78 -0.75 4.18 4.38 3hpaA1 ILE 329 HB -0.05 0.01 0.12 -0.04 1.89 1.93 3hpaA1 ILE 329 HG12 -0.01 0.02 -0.11 -0.04 1.49 1.35 3hpaA1 ILE 329 HG13 -0.03 -0.10 -0.08 -0.04 1.21 0.96 3hpaA1 ILE 329 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 3hpaA1 ILE 329 HD13 -0.14 0.02 -0.03 -0.04 0.88 0.70 3hpaA1 ALA 330 H 0.18 0.09 0.13 -0.55 8.40 8.26 3hpaA1 ALA 330 HA 0.10 0.29 0.57 -0.75 4.34 4.54 3hpaA1 ALA 330 HB3 0.12 -0.00 -0.01 -0.04 1.41 1.47 3hpaA1 PRO 331 HA 0.01 0.08 0.52 -0.51 4.44 4.53 3hpaA1 PRO 331 HB2 -0.11 -0.11 0.19 -0.04 2.28 2.20 3hpaA1 PRO 331 HB3 0.03 0.10 0.12 -0.04 2.02 2.23 3hpaA1 PRO 331 HG2 -0.02 -0.03 0.06 -0.04 2.03 2.01 3hpaA1 PRO 331 HG3 0.00 0.12 0.08 -0.04 2.03 2.20 3hpaA1 PRO 331 HD2 0.05 0.15 0.22 -0.04 3.68 4.06 3hpaA1 PRO 331 HD3 0.08 0.30 0.28 -0.04 3.65 4.27 3hpaA1 VAL 332 H -0.04 0.54 0.01 -0.55 8.24 8.20 3hpaA1 VAL 332 HA -0.09 0.11 0.36 -0.75 4.13 3.75 3hpaA1 VAL 332 HB -0.14 0.02 0.05 -0.04 2.12 2.01 3hpaA1 VAL 332 HG13 -0.08 0.02 -0.11 -0.04 0.97 0.76 3hpaA1 VAL 332 HG23 -0.59 0.03 -0.09 -0.04 0.95 0.27 3hpaA1 LYS 333 H -0.17 0.12 -0.07 -0.55 8.42 7.76 3hpaA1 LYS 333 HA -0.08 0.16 0.42 -0.75 4.32 4.07 3hpaA1 LYS 333 HB2 -0.11 0.04 0.12 -0.04 1.87 1.88 3hpaA1 LYS 333 HB3 -0.44 -0.06 0.06 -0.04 1.79 1.30 3hpaA1 LYS 333 HG2 -0.11 -0.05 -0.09 -0.04 1.46 1.17 3hpaA1 LYS 333 HG3 -0.05 0.25 0.14 -0.04 1.46 1.75 3hpaA1 LYS 333 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 3hpaA1 LYS 333 HD3 -0.20 -0.03 -0.06 -0.04 1.68 1.35 3hpaA1 LYS 333 HE2 -0.05 -0.04 -0.07 -0.04 2.99 2.79 3hpaA1 LYS 333 HE3 -0.02 0.09 -0.10 -0.04 2.99 2.93 3hpaA1 LYS 334 H -0.29 0.04 -0.35 -0.55 8.42 7.28 3hpaA1 LYS 334 HA -0.12 0.07 0.38 -0.75 4.32 3.89 3hpaA1 LYS 334 HB2 -0.23 -0.03 0.06 -0.04 1.87 1.62 3hpaA1 LYS 334 HB3 -0.15 0.15 0.08 -0.04 1.79 1.83 3hpaA1 LYS 334 HG2 -0.07 0.02 -0.22 -0.04 1.46 1.15 3hpaA1 LYS 334 HG3 -0.09 -0.01 0.00 -0.04 1.46 1.32 3hpaA1 LYS 334 HD2 -0.06 0.06 -0.06 -0.04 1.69 1.59 3hpaA1 LYS 334 HD3 -0.05 -0.06 -0.04 -0.04 1.68 1.50 3hpaA1 LYS 334 HE2 -0.08 -0.01 0.00 -0.04 2.99 2.87 3hpaA1 LYS 334 HE3 -0.12 0.01 0.02 -0.04 2.99 2.85 3hpaA1 MET 335 H -0.08 0.51 -0.10 -0.55 8.47 8.25 3hpaA1 MET 335 HA -0.01 -0.00 0.33 -0.75 4.52 4.08 3hpaA1 MET 335 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 3hpaA1 MET 335 HB3 0.03 0.04 -0.08 -0.04 2.03 1.98 3hpaA1 MET 335 HG2 0.00 -0.07 -0.06 -0.04 2.63 2.47 3hpaA1 MET 335 HG3 -0.03 0.35 -0.01 -0.04 2.56 2.82 3hpaA1 MET 335 HE3 0.04 -0.03 -0.11 -0.04 2.10 1.96 3hpaA1 ARG 336 H -0.04 0.59 -0.15 -0.55 8.46 8.31 3hpaA1 ARG 336 HA 0.00 0.15 0.40 -0.75 4.34 4.14 3hpaA1 ARG 336 HB2 -0.03 0.05 0.09 -0.04 1.90 1.98 3hpaA1 ARG 336 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 3hpaA1 ARG 336 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 3hpaA1 ARG 336 HG3 -0.03 0.41 0.10 -0.04 1.67 2.10 3hpaA1 ARG 336 HD2 -0.01 -0.07 -0.05 -0.04 3.22 3.05 3hpaA1 ARG 336 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 3hpaA1 LEU 337 H -0.04 0.43 -0.17 -0.55 8.37 8.05 3hpaA1 LEU 337 HA -0.02 0.00 0.41 -0.75 4.35 3.99 3hpaA1 LEU 337 HB2 -0.05 0.13 0.22 -0.04 1.64 1.89 3hpaA1 LEU 337 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 3hpaA1 LEU 337 HG -0.03 -0.05 0.03 -0.04 1.64 1.55 3hpaA1 LEU 337 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 3hpaA1 LEU 337 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.75 3hpaA1 ALA 338 H -0.02 0.42 -0.39 -0.55 8.40 7.87 3hpaA1 ALA 338 HA -0.00 0.00 0.46 -0.75 4.34 4.04 3hpaA1 ALA 338 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 3hpaA1 GLY 339 H 0.01 0.28 -0.54 -0.55 8.43 7.63 3hpaA1 GLY 339 HA2 0.02 0.03 0.25 -0.51 4.01 3.80 3hpaA1 GLY 339 HA3 0.02 0.06 0.56 -0.51 4.01 4.14 3hpaA1 VAL 340 H 0.04 0.43 -0.05 -0.55 8.24 8.11 3hpaA1 VAL 340 HA 0.09 0.22 0.54 -0.75 4.13 4.22 3hpaA1 VAL 340 HB 0.18 0.14 -0.12 -0.04 2.12 2.29 3hpaA1 VAL 340 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.95 3hpaA1 VAL 340 HG23 0.09 -0.04 -0.32 -0.04 0.95 0.63 3hpaA1 PRO 341 HA 0.02 -0.03 0.49 -0.51 4.44 4.42 3hpaA1 PRO 341 HB2 -0.00 -0.01 -0.07 -0.04 2.28 2.16 3hpaA1 PRO 341 HB3 0.01 0.01 0.03 -0.04 2.02 2.04 3hpaA1 PRO 341 HG2 0.05 -0.03 -0.24 -0.04 2.03 1.77 3hpaA1 PRO 341 HG3 0.03 0.18 -0.16 -0.04 2.03 2.05 3hpaA1 PRO 341 HD2 0.08 0.15 0.02 -0.04 3.68 3.90 3hpaA1 PRO 341 HD3 0.05 0.22 0.14 -0.04 3.65 4.02 3hpaA1 VAL 342 H 0.02 0.15 0.22 -0.55 8.24 8.07 3hpaA1 VAL 342 HA 0.07 0.23 1.05 -0.75 4.13 4.72 3hpaA1 VAL 342 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 3hpaA1 VAL 342 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.87 3hpaA1 VAL 342 HG23 0.04 0.07 -0.21 -0.04 0.95 0.81 3hpaA1 GLY 343 H 0.06 0.64 0.34 -0.55 8.43 8.93 3hpaA1 GLY 343 HA2 -0.01 0.31 0.75 -0.51 4.01 4.55 3hpaA1 GLY 343 HA3 -0.06 0.05 0.14 -0.51 4.01 3.64 3hpaA1 LEU 344 H -0.00 0.30 0.16 -0.55 8.37 8.28 3hpaA1 LEU 344 HA 0.07 0.30 1.06 -0.75 4.35 5.03 3hpaA1 LEU 344 HB2 0.02 0.05 0.05 -0.04 1.64 1.73 3hpaA1 LEU 344 HB3 0.02 -0.06 -0.10 -0.04 1.64 1.46 3hpaA1 LEU 344 HG 0.06 0.01 -0.14 -0.04 1.64 1.53 3hpaA1 LEU 344 HD13 0.02 -0.01 -0.24 -0.04 0.93 0.66 3hpaA1 LEU 344 HD23 0.06 0.01 0.04 -0.04 0.89 0.95 3hpaA1 GLY 345 H 0.02 0.73 0.28 -0.55 8.43 8.91 3hpaA1 GLY 345 HA2 0.05 -0.05 0.88 -0.51 4.01 4.38 3hpaA1 GLY 345 HA3 0.11 0.01 0.11 -0.51 4.01 3.72 3hpaA1 VAL 346 H -0.05 0.19 0.18 -0.55 8.24 8.01 3hpaA1 VAL 346 HA -0.05 0.03 0.58 -0.75 4.13 3.94 3hpaA1 VAL 346 HB -0.06 -0.05 0.01 -0.04 2.12 1.98 3hpaA1 VAL 346 HG13 -0.42 0.10 -0.03 -0.04 0.97 0.58 3hpaA1 VAL 346 HG23 -0.06 -0.02 -0.02 -0.04 0.95 0.81 3hpaA1 ASP 347 H -0.13 0.38 -0.04 -0.55 8.40 8.06 3hpaA1 ASP 347 HA -0.14 -0.08 -0.10 -0.75 4.63 3.55 3hpaA1 ASP 347 HB2 0.14 -0.03 -0.35 -0.04 2.71 2.43 3hpaA1 ASP 347 HB3 0.08 0.33 0.18 -0.04 2.70 3.25 3hpaA1 GLY 348 H 0.21 0.13 -0.03 -0.55 8.43 8.19 3hpaA1 GLY 348 HA2 0.19 -0.17 0.32 -0.51 4.01 3.84 3hpaA1 GLY 348 HA3 0.30 0.04 0.27 -0.51 4.01 4.11 3hpaA1 SER 349 H 0.14 0.15 -0.02 -0.55 8.46 8.19 3hpaA1 SER 349 HA 0.09 0.19 0.15 -0.75 4.49 4.18 3hpaA1 SER 349 HB2 0.10 -0.11 -0.45 -0.04 3.95 3.45 3hpaA1 SER 349 HB3 0.10 0.15 0.01 -0.04 3.93 4.15 3hpaA1 ALA 350 H 0.24 -0.06 -0.58 -0.55 8.40 7.46 3hpaA1 ALA 350 HA 0.21 0.20 0.70 -0.75 4.34 4.69 3hpaA1 ALA 350 HB3 0.31 -0.01 0.05 -0.04 1.41 1.72 3hpaA1 SER 351 H 0.30 0.45 -0.38 -0.55 8.46 8.28 3hpaA1 SER 351 HA 0.21 0.24 0.74 -0.75 4.49 4.93 3hpaA1 SER 351 HB2 -0.18 0.03 0.07 -0.04 3.95 3.83 3hpaA1 SER 351 HB3 -0.05 -0.02 -0.17 -0.04 3.93 3.65 3hpaA1 ASN 352 H 0.12 0.13 -0.25 -0.55 8.53 7.97 3hpaA1 ASN 352 HA 0.03 0.04 0.33 -0.75 4.76 4.40 3hpaA1 ASN 352 HB2 0.03 0.26 -0.25 -0.04 2.88 2.88 3hpaA1 ASN 352 HB3 0.04 -0.08 -0.18 -0.04 2.79 2.52 3hpaA1 ASN 352 HD21 -0.02 -0.21 -0.05 -0.04 7.03 6.71 3hpaA1 ASN 352 HD22 -0.03 0.47 0.06 -0.04 7.74 8.19 3hpaA1 ASP 353 H 0.05 0.15 0.07 -0.55 8.40 8.12 3hpaA1 ASP 353 HA 0.09 -0.00 0.18 -0.75 4.63 4.14 3hpaA1 ASP 353 HB2 0.07 -0.00 0.06 -0.04 2.71 2.80 3hpaA1 ASP 353 HB3 0.09 0.27 0.25 -0.04 2.70 3.28 3hpaA1 GLY 354 H 0.03 0.08 -0.27 -0.55 8.43 7.73 3hpaA1 GLY 354 HA2 0.03 0.19 0.56 -0.51 4.01 4.28 3hpaA1 GLY 354 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78 3hpaA1 ALA 355 H 0.02 0.15 -0.02 -0.55 8.40 8.01 3hpaA1 ALA 355 HA -0.00 0.16 0.47 -0.75 4.34 4.21 3hpaA1 ALA 355 HB3 0.08 0.03 -0.04 -0.04 1.41 1.43 3hpaA1 GLN 356 H 0.01 0.14 -0.08 -0.55 8.47 8.00 3hpaA1 GLN 356 HA 0.04 0.26 0.70 -0.75 4.36 4.60 3hpaA1 GLN 356 HB2 0.02 -0.03 0.09 -0.04 2.15 2.19 3hpaA1 GLN 356 HB3 0.02 -0.12 0.15 -0.04 2.02 2.03 3hpaA1 GLN 356 HG2 0.03 0.10 -0.01 -0.04 2.40 2.48 3hpaA1 GLN 356 HG3 0.02 0.06 -0.03 -0.04 2.39 2.40 3hpaA1 GLN 356 HE21 0.11 0.47 -0.23 -0.04 6.97 7.28 3hpaA1 GLN 356 HE22 0.06 0.00 -0.30 -0.04 7.69 7.41 3hpaA1 MET 357 H 0.05 0.34 0.09 -0.55 8.47 8.40 3hpaA1 MET 357 HA 0.03 0.00 0.29 -0.75 4.52 4.08 3hpaA1 MET 357 HB2 0.05 0.05 0.02 -0.04 2.15 2.22 3hpaA1 MET 357 HB3 0.08 0.20 -0.06 -0.04 2.03 2.21 3hpaA1 MET 357 HG2 0.05 0.05 -0.20 -0.04 2.63 2.49 3hpaA1 MET 357 HG3 0.04 -0.02 -0.11 -0.04 2.56 2.42 3hpaA1 MET 357 HE3 0.02 0.02 -0.24 -0.04 2.10 1.86 3hpaA1 VAL 358 H 0.07 0.24 -0.05 -0.55 8.24 7.96 3hpaA1 VAL 358 HA 0.01 0.09 0.45 -0.75 4.13 3.94 3hpaA1 VAL 358 HB -0.07 0.12 0.08 -0.04 2.12 2.21 3hpaA1 VAL 358 HG13 0.05 0.08 0.08 -0.04 0.97 1.14 3hpaA1 VAL 358 HG23 0.03 -0.02 0.00 -0.04 0.95 0.92 3hpaA1 ALA 359 H 0.01 0.10 -0.30 -0.55 8.40 7.67 3hpaA1 ALA 359 HA -0.02 0.15 0.44 -0.75 4.34 4.16 3hpaA1 ALA 359 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 3hpaA1 GLU 360 H 0.00 0.35 -0.28 -0.55 8.60 8.13 3hpaA1 GLU 360 HA -0.01 -0.03 0.48 -0.75 4.29 3.98 3hpaA1 GLU 360 HB2 0.00 0.19 0.09 -0.04 2.09 2.34 3hpaA1 GLU 360 HB3 -0.01 -0.02 -0.08 -0.04 1.99 1.84 3hpaA1 GLU 360 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.26 3hpaA1 GLU 360 HG3 -0.02 -0.03 -0.15 -0.04 2.34 2.10 3hpaA1 VAL 361 H 0.00 0.49 -0.13 -0.55 8.24 8.05 3hpaA1 VAL 361 HA 0.01 -0.01 0.34 -0.75 4.13 3.72 3hpaA1 VAL 361 HB -0.02 0.21 0.16 -0.04 2.12 2.43 3hpaA1 VAL 361 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 3hpaA1 VAL 361 HG23 0.01 0.05 0.02 -0.04 0.95 0.99 3hpaA1 ARG 362 H -0.03 0.49 -0.25 -0.55 8.46 8.12 3hpaA1 ARG 362 HA -0.09 0.03 0.45 -0.75 4.34 3.97 3hpaA1 ARG 362 HB2 -0.06 0.15 0.16 -0.04 1.90 2.11 3hpaA1 ARG 362 HB3 -0.03 0.01 0.21 -0.04 1.80 1.94 3hpaA1 ARG 362 HG2 -0.04 -0.14 -0.25 -0.04 1.67 1.20 3hpaA1 ARG 362 HG3 -0.07 0.12 0.06 -0.04 1.67 1.74 3hpaA1 ARG 362 HD2 -0.03 0.31 -0.05 -0.04 3.22 3.41 3hpaA1 ARG 362 HD3 -0.03 -0.13 0.01 -0.04 3.22 3.03 3hpaA1 GLN 363 H -0.01 0.62 -0.08 -0.55 8.47 8.45 3hpaA1 GLN 363 HA -0.00 0.01 0.38 -0.75 4.36 4.00 3hpaA1 GLN 363 HB2 -0.01 0.16 0.18 -0.04 2.15 2.44 3hpaA1 GLN 363 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.11 3hpaA1 GLN 363 HG2 -0.01 -0.09 -0.05 -0.04 2.40 2.21 3hpaA1 GLN 363 HG3 0.00 -0.05 -0.12 -0.04 2.39 2.18 3hpaA1 GLN 363 HE21 0.00 0.04 -0.03 -0.04 6.97 6.94 3hpaA1 GLN 363 HE22 0.01 -0.07 -0.01 -0.04 7.69 7.58 3hpaA1 ALA 364 H 0.02 0.70 -0.17 -0.55 8.40 8.41 3hpaA1 ALA 364 HA 0.19 -0.06 0.42 -0.75 4.34 4.13 3hpaA1 ALA 364 HB3 0.13 0.04 0.06 -0.04 1.41 1.59 3hpaA1 LEU 365 H -0.01 0.47 -0.21 -0.55 8.37 8.08 3hpaA1 LEU 365 HA 0.00 -0.02 0.35 -0.75 4.35 3.94 3hpaA1 LEU 365 HB2 -0.09 -0.04 0.02 -0.04 1.64 1.49 3hpaA1 LEU 365 HB3 -0.12 0.18 0.12 -0.04 1.64 1.78 3hpaA1 LEU 365 HG -0.06 0.01 -0.06 -0.04 1.64 1.50 3hpaA1 LEU 365 HD13 -0.25 -0.02 -0.29 -0.04 0.93 0.33 3hpaA1 LEU 365 HD23 -0.17 0.01 -0.30 -0.04 0.89 0.39 3hpaA1 LEU 366 H -0.02 0.64 -0.07 -0.55 8.37 8.37 3hpaA1 LEU 366 HA 0.01 0.02 0.41 -0.75 4.35 4.04 3hpaA1 LEU 366 HB2 -0.00 0.07 0.14 -0.04 1.64 1.81 3hpaA1 LEU 366 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.50 3hpaA1 LEU 366 HG 0.01 -0.05 0.01 -0.04 1.64 1.57 3hpaA1 LEU 366 HD13 -0.05 0.10 -0.01 -0.04 0.93 0.92 3hpaA1 LEU 366 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 3hpaA1 LEU 367 H 0.04 0.73 -0.11 -0.55 8.37 8.48 3hpaA1 LEU 367 HA 0.01 0.01 0.42 -0.75 4.35 4.04 3hpaA1 LEU 367 HB2 0.08 0.28 0.16 -0.04 1.64 2.12 3hpaA1 LEU 367 HB3 0.12 -0.01 0.04 -0.04 1.64 1.74 3hpaA1 LEU 367 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 3hpaA1 LEU 367 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.96 3hpaA1 LEU 367 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 3hpaA1 GLN 368 H 0.09 0.61 -0.04 -0.55 8.47 8.57 3hpaA1 GLN 368 HA 0.21 -0.00 0.37 -0.75 4.36 4.19 3hpaA1 GLN 368 HB2 0.08 0.16 0.05 -0.04 2.15 2.40 3hpaA1 GLN 368 HB3 0.16 -0.05 -0.10 -0.04 2.02 1.99 3hpaA1 GLN 368 HG2 0.07 0.14 0.07 -0.04 2.40 2.64 3hpaA1 GLN 368 HG3 0.03 -0.01 -0.05 -0.04 2.39 2.33 3hpaA1 GLN 368 HE21 0.18 0.50 0.14 -0.04 6.97 7.75 3hpaA1 GLN 368 HE22 0.09 -0.01 0.02 -0.04 7.69 7.74 3hpaA1 ARG 369 H 0.05 0.47 -0.38 -0.55 8.46 8.04 3hpaA1 ARG 369 HA 0.08 0.16 0.47 -0.75 4.34 4.30 3hpaA1 ARG 369 HB2 0.04 0.13 0.10 -0.04 1.90 2.12 3hpaA1 ARG 369 HB3 0.05 -0.12 -0.11 -0.04 1.80 1.57 3hpaA1 ARG 369 HG2 0.07 -0.09 0.02 -0.04 1.67 1.62 3hpaA1 ARG 369 HG3 0.04 0.30 0.09 -0.04 1.67 2.06 3hpaA1 ARG 369 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.18 3hpaA1 ARG 369 HD3 0.08 -0.11 0.03 -0.04 3.22 3.19 3hpaA1 VAL 370 H -0.01 0.52 -0.09 -0.55 8.24 8.11 3hpaA1 VAL 370 HA -0.02 0.03 0.46 -0.75 4.13 3.85 3hpaA1 VAL 370 HB -0.02 0.07 0.13 -0.04 2.12 2.26 3hpaA1 VAL 370 HG13 -0.06 0.05 -0.07 -0.04 0.97 0.85 3hpaA1 VAL 370 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.90 3hpaA1 GLY 371 H -0.17 0.37 -0.27 -0.55 8.43 7.82 3hpaA1 GLY 371 HA2 -0.32 0.12 0.74 -0.51 4.01 4.05 3hpaA1 GLY 371 HA3 -0.66 -0.02 0.30 -0.51 4.01 3.12 3hpaA1 PHE 372 H -0.05 0.18 -0.13 -0.55 8.34 7.79 3hpaA1 PHE 372 HA 0.01 0.16 0.92 -0.75 4.62 4.95 3hpaA1 PHE 372 HB2 0.00 0.12 0.05 -0.04 3.15 3.28 3hpaA1 PHE 372 HB3 0.00 -0.08 0.11 -0.04 3.06 3.05 3hpaA1 PHE 372 HD2 -0.00 0.04 0.07 -0.04 7.28 7.34 3hpaA1 PHE 372 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 3hpaA1 PHE 372 HZ -0.00 0.05 -0.10 -0.04 7.32 7.22 3hpaA1 GLY 373 H 0.06 0.49 0.17 -0.55 8.43 8.61 3hpaA1 GLY 373 HA2 0.05 0.07 0.40 -0.51 4.01 4.02 3hpaA1 GLY 373 HA3 0.08 0.17 0.97 -0.51 4.01 4.72 3hpaA1 PRO 374 HA 0.07 0.11 0.44 -0.51 4.44 4.54 3hpaA1 PRO 374 HB2 0.05 0.03 0.04 -0.04 2.28 2.35 3hpaA1 PRO 374 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 3hpaA1 PRO 374 HG2 0.04 0.01 0.05 -0.04 2.03 2.10 3hpaA1 PRO 374 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 3hpaA1 PRO 374 HD2 0.04 0.13 0.25 -0.04 3.68 4.06 3hpaA1 PRO 374 HD3 0.04 0.16 0.19 -0.04 3.65 4.00 3hpaA1 ASP 375 H 0.05 0.13 -0.42 -0.55 8.40 7.62 3hpaA1 ASP 375 HA 0.05 0.18 0.77 -0.75 4.63 4.88 3hpaA1 ASP 375 HB2 0.03 0.00 0.09 -0.04 2.71 2.79 3hpaA1 ASP 375 HB3 0.03 -0.02 -0.03 -0.04 2.70 2.64 3hpaA1 ALA 376 H 0.07 0.51 -0.31 -0.55 8.40 8.12 3hpaA1 ALA 376 HA 0.04 0.05 0.31 -0.75 4.34 3.98 3hpaA1 ALA 376 HB3 0.14 -0.02 -0.17 -0.04 1.41 1.32 3hpaA1 MET 377 H 0.05 0.23 -0.38 -0.55 8.47 7.82 3hpaA1 MET 377 HA 0.02 0.04 0.44 -0.75 4.52 4.27 3hpaA1 MET 377 HB2 0.03 0.11 -0.31 -0.04 2.15 1.93 3hpaA1 MET 377 HB3 0.02 0.01 -0.07 -0.04 2.03 1.95 3hpaA1 MET 377 HG2 -0.00 0.09 -0.15 -0.04 2.63 2.53 3hpaA1 MET 377 HG3 0.01 0.01 -0.04 -0.04 2.56 2.50 3hpaA1 MET 377 HE3 0.01 0.00 -0.14 -0.04 2.10 1.93 3hpaA1 THR 378 H 0.02 0.11 0.09 -0.55 8.28 7.96 3hpaA1 THR 378 HA 0.07 0.27 0.74 -0.75 4.39 4.73 3hpaA1 THR 378 HB 0.08 -0.05 0.16 -0.04 4.32 4.46 3hpaA1 THR 378 HG23 0.05 0.06 -0.01 -0.04 1.22 1.28 3hpaA1 ALA 379 H 0.10 0.21 0.17 -0.55 8.40 8.33 3hpaA1 ALA 379 HA -0.13 0.17 0.40 -0.75 4.34 4.02 3hpaA1 ALA 379 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 3hpaA1 ARG 380 H 0.05 0.10 -0.10 -0.55 8.46 7.95 3hpaA1 ARG 380 HA 0.02 0.12 0.36 -0.75 4.34 4.08 3hpaA1 ARG 380 HB2 0.04 -0.05 0.08 -0.04 1.90 1.92 3hpaA1 ARG 380 HB3 0.02 0.10 -0.07 -0.04 1.80 1.81 3hpaA1 ARG 380 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 3hpaA1 ARG 380 HG3 0.03 -0.04 -0.04 -0.04 1.67 1.58 3hpaA1 ARG 380 HD2 0.03 0.07 -0.00 -0.04 3.22 3.27 3hpaA1 ARG 380 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 3hpaA1 GLU 381 H 0.01 0.03 -0.51 -0.55 8.60 7.59 3hpaA1 GLU 381 HA 0.01 0.13 0.45 -0.75 4.29 4.13 3hpaA1 GLU 381 HB2 0.01 -0.07 0.08 -0.04 2.09 2.08 3hpaA1 GLU 381 HB3 0.01 0.12 0.12 -0.04 1.99 2.19 3hpaA1 GLU 381 HG2 0.00 0.04 -0.13 -0.04 2.34 2.21 3hpaA1 GLU 381 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 3hpaA1 ALA 382 H -0.01 0.49 -0.11 -0.55 8.40 8.22 3hpaA1 ALA 382 HA 0.01 0.04 0.39 -0.75 4.34 4.02 3hpaA1 ALA 382 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 3hpaA1 LEU 383 H -0.01 0.51 -0.16 -0.55 8.37 8.17 3hpaA1 LEU 383 HA 0.01 0.03 0.35 -0.75 4.35 3.98 3hpaA1 LEU 383 HB2 0.00 0.12 0.09 -0.04 1.64 1.81 3hpaA1 LEU 383 HB3 0.02 0.04 -0.06 -0.04 1.64 1.59 3hpaA1 LEU 383 HG 0.02 -0.03 -0.04 -0.04 1.64 1.54 3hpaA1 LEU 383 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 3hpaA1 LEU 383 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 3hpaA1 GLU 384 H 0.01 0.35 -0.43 -0.55 8.60 7.98 3hpaA1 GLU 384 HA 0.01 0.03 0.56 -0.75 4.29 4.14 3hpaA1 GLU 384 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 3hpaA1 GLU 384 HB3 0.01 0.12 0.20 -0.04 1.99 2.28 3hpaA1 GLU 384 HG2 0.00 0.02 -0.10 -0.04 2.34 2.22 3hpaA1 GLU 384 HG3 0.00 -0.08 0.14 -0.04 2.34 2.36 3hpaA1 ILE 385 H 0.01 0.50 -0.09 -0.55 8.25 8.11 3hpaA1 ILE 385 HA 0.00 0.09 0.52 -0.75 4.18 4.04 3hpaA1 ILE 385 HB 0.02 0.12 0.14 -0.04 1.89 2.13 3hpaA1 ILE 385 HG12 0.01 0.05 0.05 -0.04 1.49 1.57 3hpaA1 ILE 385 HG13 0.01 0.09 0.10 -0.04 1.21 1.36 3hpaA1 ILE 385 HG23 0.04 0.04 -0.39 -0.04 0.93 0.59 3hpaA1 ILE 385 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.73 3hpaA1 ALA 386 H 0.01 0.43 -0.25 -0.55 8.40 8.04 3hpaA1 ALA 386 HA 0.01 0.01 0.54 -0.75 4.34 4.14 3hpaA1 ALA 386 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 3hpaA1 THR 387 H 0.00 0.24 -0.61 -0.55 8.28 7.36 3hpaA1 THR 387 HA 0.00 0.17 1.08 -0.75 4.39 4.88 3hpaA1 THR 387 HB 0.02 0.15 0.14 -0.04 4.32 4.59 3hpaA1 THR 387 HG23 0.04 0.02 -0.17 -0.04 1.22 1.07 3hpaA1 LEU 388 H -0.00 0.21 0.33 -0.55 8.37 8.36 3hpaA1 LEU 388 HA -0.02 0.08 0.51 -0.75 4.35 4.17 3hpaA1 LEU 388 HB2 -0.01 -0.01 0.17 -0.04 1.64 1.75 3hpaA1 LEU 388 HB3 -0.01 -0.00 0.09 -0.04 1.64 1.68 3hpaA1 LEU 388 HG 0.00 -0.01 0.23 -0.04 1.64 1.82 3hpaA1 LEU 388 HD13 0.00 -0.00 0.07 -0.04 0.93 0.96 3hpaA1 LEU 388 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 3hpaA1 GLY 389 H -0.02 0.47 0.03 -0.55 8.43 8.37 3hpaA1 GLY 389 HA2 -0.03 -0.00 0.44 -0.51 4.01 3.90 3hpaA1 GLY 389 HA3 -0.02 0.27 0.47 -0.51 4.01 4.22 3hpaA1 GLY 390 H -0.06 0.22 -0.26 -0.55 8.43 7.79 3hpaA1 GLY 390 HA2 -0.18 -0.05 0.32 -0.51 4.01 3.59 3hpaA1 GLY 390 HA3 -0.12 0.07 0.18 -0.51 4.01 3.63 3hpaA1 ALA 391 H -0.09 0.43 -0.31 -0.55 8.40 7.88 3hpaA1 ALA 391 HA -0.16 -0.04 0.29 -0.75 4.34 3.67 3hpaA1 ALA 391 HB3 -0.06 0.06 0.01 -0.04 1.41 1.38 3hpaA1 LYS 392 H -0.08 0.60 -0.05 -0.55 8.42 8.33 3hpaA1 LYS 392 HA -0.07 0.00 0.39 -0.75 4.32 3.89 3hpaA1 LYS 392 HB2 -0.05 0.13 0.22 -0.04 1.87 2.13 3hpaA1 LYS 392 HB3 -0.05 0.02 -0.01 -0.04 1.79 1.71 3hpaA1 LYS 392 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.41 3hpaA1 LYS 392 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 3hpaA1 LYS 392 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.69 3hpaA1 LYS 392 HD3 -0.03 0.01 0.08 -0.04 1.68 1.70 3hpaA1 LYS 392 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3hpaA1 LYS 392 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 3hpaA1 VAL 393 H -0.17 0.55 -0.30 -0.55 8.24 7.77 3hpaA1 VAL 393 HA -0.15 0.10 0.34 -0.75 4.13 3.66 3hpaA1 VAL 393 HB -0.33 0.11 0.01 -0.04 2.12 1.86 3hpaA1 VAL 393 HG13 -0.98 -0.04 -0.33 -0.04 0.97 -0.42 3hpaA1 VAL 393 HG23 -0.05 -0.05 -0.18 -0.04 0.95 0.63 3hpaA1 LEU 394 H -0.41 0.41 -0.39 -0.55 8.37 7.43 3hpaA1 LEU 394 HA -0.86 0.03 0.46 -0.75 4.35 3.22 3hpaA1 LEU 394 HB2 -0.47 0.17 0.03 -0.04 1.64 1.33 3hpaA1 LEU 394 HB3 -0.43 -0.07 -0.11 -0.04 1.64 1.00 3hpaA1 LEU 394 HG -0.97 -0.06 -0.13 -0.04 1.64 0.44 3hpaA1 LEU 394 HD13 -1.36 0.01 -0.22 -0.04 0.93 -0.69 3hpaA1 LEU 394 HD23 -0.60 -0.02 -0.27 -0.04 0.89 -0.04 3hpaA1 ASN 395 H -0.16 0.42 -0.52 -0.55 8.53 7.72 3hpaA1 ASN 395 HA -0.03 0.08 0.33 -0.75 4.76 4.39 3hpaA1 ASN 395 HB2 0.05 0.16 -0.17 -0.04 2.88 2.88 3hpaA1 ASN 395 HB3 0.05 0.08 0.16 -0.04 2.79 3.04 3hpaA1 ASN 395 HD21 0.21 -0.10 -0.06 -0.04 7.03 7.03 3hpaA1 ASN 395 HD22 0.13 0.02 -0.06 -0.04 7.74 7.79 3hpaA1 ARG 396 H -0.08 0.58 -0.04 -0.55 8.46 8.36 3hpaA1 ARG 396 HA -0.02 0.18 0.85 -0.75 4.34 4.60 3hpaA1 ARG 396 HB2 -0.06 -0.02 -0.07 -0.04 1.90 1.71 3hpaA1 ARG 396 HB3 -0.01 -0.24 -0.03 -0.04 1.80 1.48 3hpaA1 ARG 396 HG2 0.07 0.12 -0.17 -0.04 1.67 1.65 3hpaA1 ARG 396 HG3 0.01 0.15 -0.48 -0.04 1.67 1.30 3hpaA1 ARG 396 HD2 0.38 0.05 -0.18 -0.04 3.22 3.43 3hpaA1 ARG 396 HD3 0.00 -0.07 -0.18 -0.04 3.22 2.93 3hpaA1 ASP 397 H -0.04 0.17 0.12 -0.55 8.40 8.09 3hpaA1 ASP 397 HA -0.03 0.27 0.90 -0.75 4.63 5.01 3hpaA1 ASP 397 HB2 -0.03 0.01 0.15 -0.04 2.71 2.79 3hpaA1 ASP 397 HB3 -0.04 0.05 -0.09 -0.04 2.70 2.57 3hpaA1 ASP 398 H -0.03 0.07 -0.02 -0.55 8.40 7.88 3hpaA1 ASP 398 HA 0.01 0.33 1.01 -0.75 4.63 5.22 3hpaA1 ASP 398 HB2 -0.07 -0.00 0.28 -0.04 2.71 2.87 3hpaA1 ASP 398 HB3 -0.15 0.03 0.10 -0.04 2.70 2.64 3hpaA1 ILE 399 H 0.00 0.28 -0.18 -0.55 8.25 7.81 3hpaA1 ILE 399 HA 0.05 0.15 0.78 -0.75 4.18 4.40 3hpaA1 ILE 399 HB 0.02 -0.04 0.06 -0.04 1.89 1.89 3hpaA1 ILE 399 HG12 -0.01 -0.12 -0.19 -0.04 1.49 1.13 3hpaA1 ILE 399 HG13 -0.03 0.07 -0.35 -0.04 1.21 0.87 3hpaA1 ILE 399 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.74 3hpaA1 ILE 399 HD13 -0.06 0.03 -0.18 -0.04 0.88 0.62 3hpaA1 GLY 400 H 0.03 0.16 0.09 -0.55 8.43 8.16 3hpaA1 GLY 400 HA2 0.01 0.08 0.23 -0.51 4.01 3.82 3hpaA1 GLY 400 HA3 -0.00 0.16 0.41 -0.51 4.01 4.08 3hpaA1 ALA 401 H 0.03 0.14 -0.32 -0.55 8.40 7.71 3hpaA1 ALA 401 HA 0.03 0.19 0.70 -0.75 4.34 4.50 3hpaA1 ALA 401 HB3 0.02 0.02 -0.21 -0.04 1.41 1.19 3hpaA1 LEU 402 H 0.02 0.76 0.20 -0.55 8.37 8.80 3hpaA1 LEU 402 HA 0.02 0.14 0.74 -0.75 4.35 4.51 3hpaA1 LEU 402 HB2 0.00 0.01 0.21 -0.04 1.64 1.82 3hpaA1 LEU 402 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.49 3hpaA1 LEU 402 HG -0.05 -0.04 -0.14 -0.04 1.64 1.36 3hpaA1 LEU 402 HD13 0.09 0.04 -0.14 -0.04 0.93 0.88 3hpaA1 LEU 402 HD23 -0.01 0.02 -0.24 -0.04 0.89 0.62 3hpaA1 LYS 403 H 0.02 0.44 0.05 -0.55 8.42 8.38 3hpaA1 LYS 403 HA 0.00 0.02 0.31 -0.75 4.32 3.91 3hpaA1 LYS 403 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 3hpaA1 LYS 403 HB3 0.01 -0.01 -0.09 -0.04 1.79 1.66 3hpaA1 LYS 403 HG2 0.02 -0.04 -0.41 -0.04 1.46 0.99 3hpaA1 LYS 403 HG3 0.02 0.21 -0.29 -0.04 1.46 1.37 3hpaA1 LYS 403 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 3hpaA1 LYS 403 HD3 0.01 -0.19 -0.08 -0.04 1.68 1.38 3hpaA1 LYS 403 HE2 0.01 0.06 -0.12 -0.04 2.99 2.89 3hpaA1 LYS 403 HE3 0.01 0.12 -0.09 -0.04 2.99 2.98 3hpaA1 PRO 404 HA 0.02 0.19 0.24 -0.51 4.44 4.38 3hpaA1 PRO 404 HB2 0.02 -0.02 0.06 -0.04 2.28 2.29 3hpaA1 PRO 404 HB3 0.02 0.14 0.12 -0.04 2.02 2.26 3hpaA1 PRO 404 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 3hpaA1 PRO 404 HG3 0.02 0.04 -0.13 -0.04 2.03 1.92 3hpaA1 PRO 404 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 3hpaA1 PRO 404 HD3 0.01 0.05 0.11 -0.04 3.65 3.77 3hpaA1 GLY 405 H 0.03 0.49 0.34 -0.55 8.43 8.74 3hpaA1 GLY 405 HA2 0.13 -0.04 0.39 -0.51 4.01 3.98 3hpaA1 GLY 405 HA3 0.08 0.06 0.53 -0.51 4.01 4.16 3hpaA1 MET 406 H 0.07 0.25 -0.09 -0.55 8.47 8.15 3hpaA1 MET 406 HA 0.19 0.18 0.93 -0.75 4.52 5.06 3hpaA1 MET 406 HB2 0.06 -0.04 0.10 -0.04 2.15 2.22 3hpaA1 MET 406 HB3 0.08 -0.01 0.08 -0.04 2.03 2.13 3hpaA1 MET 406 HG2 0.05 0.07 -0.30 -0.04 2.63 2.41 3hpaA1 MET 406 HG3 0.04 -0.04 -0.18 -0.04 2.56 2.34 3hpaA1 MET 406 HE3 0.03 0.00 -0.11 -0.04 2.10 1.98 3hpaA1 ALA 407 H 0.18 0.70 0.38 -0.55 8.40 9.11 3hpaA1 ALA 407 HA -0.00 0.18 0.68 -0.75 4.34 4.44 3hpaA1 ALA 407 HB3 0.17 -0.04 0.21 -0.04 1.41 1.71 3hpaA1 ALA 408 H -0.07 0.59 0.11 -0.55 8.40 8.49 3hpaA1 ALA 408 HA 0.07 0.11 0.35 -0.75 4.34 4.11 3hpaA1 ALA 408 HB3 -0.02 -0.01 -0.22 -0.04 1.41 1.12 3hpaA1 ASP 409 H 0.10 0.64 0.13 -0.55 8.40 8.73 3hpaA1 ASP 409 HA -0.07 0.37 1.01 -0.75 4.63 5.18 3hpaA1 ASP 409 HB2 0.05 -0.05 0.13 -0.04 2.71 2.80 3hpaA1 ASP 409 HB3 -0.00 0.04 0.14 -0.04 2.70 2.83 3hpaA1 PHE 410 H -0.30 0.60 0.37 -0.55 8.34 8.46 3hpaA1 PHE 410 HA 0.02 0.03 0.59 -0.75 4.62 4.50 3hpaA1 PHE 410 HB2 0.01 0.11 0.02 -0.04 3.15 3.25 3hpaA1 PHE 410 HB3 0.00 0.10 -0.21 -0.04 3.06 2.91 3hpaA1 PHE 410 HD2 -0.02 0.03 -0.53 -0.04 7.28 6.72 3hpaA1 PHE 410 HE2 -0.06 -0.00 -0.27 -0.04 7.38 7.00 3hpaA1 PHE 410 HZ -0.08 0.00 -0.23 -0.04 7.32 6.97 3hpaA1 ALA 411 H 0.25 0.78 0.29 -0.55 8.40 9.17 3hpaA1 ALA 411 HA -0.05 0.21 1.07 -0.75 4.34 4.82 3hpaA1 ALA 411 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 3hpaA1 ALA 412 H -0.13 0.60 0.38 -0.55 8.40 8.70 3hpaA1 ALA 412 HA 0.15 0.38 1.12 -0.75 4.34 5.23 3hpaA1 ALA 412 HB3 0.21 -0.03 -0.01 -0.04 1.41 1.53 3hpaA1 PHE 413 H 0.31 0.71 0.38 -0.55 8.34 9.19 3hpaA1 PHE 413 HA 0.17 0.10 1.04 -0.75 4.62 5.17 3hpaA1 PHE 413 HB2 0.05 -0.04 0.10 -0.04 3.15 3.22 3hpaA1 PHE 413 HB3 0.24 0.06 -0.03 -0.04 3.06 3.29 3hpaA1 PHE 413 HD2 0.13 0.10 -0.19 -0.04 7.28 7.28 3hpaA1 PHE 413 HE2 0.09 0.13 -0.25 -0.04 7.38 7.30 3hpaA1 PHE 413 HZ 0.07 0.08 -0.14 -0.04 7.32 7.29 3hpaA1 ASP 414 H 0.19 0.23 0.16 -0.55 8.40 8.44 3hpaA1 ASP 414 HA -0.59 0.19 0.70 -0.75 4.63 4.17 3hpaA1 ASP 414 HB2 -0.04 0.03 0.11 -0.04 2.71 2.77 3hpaA1 ASP 414 HB3 0.05 0.01 0.23 -0.04 2.70 2.96 3hpaA1 LEU 415 H -0.20 0.56 0.47 -0.55 8.37 8.65 3hpaA1 LEU 415 HA -0.30 0.07 0.38 -0.75 4.35 3.75 3hpaA1 LEU 415 HB2 -0.13 0.11 0.06 -0.04 1.64 1.64 3hpaA1 LEU 415 HB3 -0.19 -0.03 0.12 -0.04 1.64 1.51 3hpaA1 LEU 415 HG -0.21 0.01 0.04 -0.04 1.64 1.44 3hpaA1 LEU 415 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.61 3hpaA1 LEU 415 HD23 -0.86 0.01 -0.05 -0.04 0.89 -0.06 3hpaA1 ARG 416 H -0.02 0.04 -0.57 -0.55 8.46 7.36 3hpaA1 ARG 416 HA 0.03 0.17 0.66 -0.75 4.34 4.44 3hpaA1 ARG 416 HB2 -0.00 -0.01 0.00 -0.04 1.90 1.85 3hpaA1 ARG 416 HB3 0.02 0.00 0.08 -0.04 1.80 1.86 3hpaA1 ARG 416 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.62 3hpaA1 ARG 416 HG3 -0.03 -0.02 -0.05 -0.04 1.67 1.53 3hpaA1 ARG 416 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 3hpaA1 ARG 416 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3hpaA1 GLN 417 H 0.18 0.30 -0.15 -0.55 8.47 8.25 3hpaA1 GLN 417 HA 0.05 0.12 0.45 -0.75 4.36 4.22 3hpaA1 GLN 417 HB2 0.10 -0.06 0.03 -0.04 2.15 2.17 3hpaA1 GLN 417 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 3hpaA1 GLN 417 HG2 0.07 -0.01 0.07 -0.04 2.40 2.49 3hpaA1 GLN 417 HG3 0.16 0.21 0.18 -0.04 2.39 2.90 3hpaA1 GLN 417 HE21 0.29 0.04 0.06 -0.04 6.97 7.33 3hpaA1 GLN 417 HE22 0.41 0.29 0.13 -0.04 7.69 8.47 3hpaA1 PRO 418 HA 0.03 0.10 0.44 -0.51 4.44 4.49 3hpaA1 PRO 418 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 3hpaA1 PRO 418 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 3hpaA1 PRO 418 HG2 0.01 0.05 0.10 -0.04 2.03 2.14 3hpaA1 PRO 418 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 3hpaA1 PRO 418 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 3hpaA1 PRO 418 HD3 0.02 0.17 0.26 -0.04 3.65 4.05 3hpaA1 LEU 419 H -0.06 0.09 -0.26 -0.55 8.37 7.60 3hpaA1 LEU 419 HA -0.08 0.08 0.34 -0.75 4.35 3.94 3hpaA1 LEU 419 HB2 -0.22 0.01 0.03 -0.04 1.64 1.42 3hpaA1 LEU 419 HB3 -0.14 -0.03 0.04 -0.04 1.64 1.47 3hpaA1 LEU 419 HG -0.39 -0.13 -0.13 -0.04 1.64 0.95 3hpaA1 LEU 419 HD13 -1.21 0.07 -0.36 -0.04 0.93 -0.61 3hpaA1 LEU 419 HD23 -0.20 0.01 -0.11 -0.04 0.89 0.55 3hpaA1 PHE 420 H 0.05 0.30 -0.51 -0.55 8.34 7.63 3hpaA1 PHE 420 HA 0.01 0.15 0.62 -0.75 4.62 4.65 3hpaA1 PHE 420 HB2 -0.00 0.17 -0.07 -0.04 3.15 3.21 3hpaA1 PHE 420 HB3 -0.01 -0.10 0.03 -0.04 3.06 2.95 3hpaA1 PHE 420 HD2 0.01 0.02 -0.08 -0.04 7.28 7.18 3hpaA1 PHE 420 HE2 0.02 -0.00 -0.34 -0.04 7.38 7.02 3hpaA1 PHE 420 HZ -0.15 -0.00 -0.11 -0.04 7.32 7.02 3hpaA1 ALA 421 H 0.07 0.46 -0.36 -0.55 8.40 8.02 3hpaA1 ALA 421 HA 0.05 -0.08 0.41 -0.75 4.34 3.96 3hpaA1 ALA 421 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 3hpaA1 GLY 422 H -0.01 0.07 0.24 -0.55 8.43 8.18 3hpaA1 GLY 422 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 3hpaA1 GLY 422 HA3 0.05 0.18 0.63 -0.51 4.01 4.36 3hpaA1 ALA 423 H 0.02 0.47 -0.01 -0.55 8.40 8.33 3hpaA1 ALA 423 HA 0.12 0.18 0.89 -0.75 4.34 4.77 3hpaA1 ALA 423 HB3 0.14 0.05 -0.03 -0.04 1.41 1.53 3hpaA1 LEU 424 H -0.18 0.10 -0.02 -0.55 8.37 7.72 3hpaA1 LEU 424 HA -0.07 0.12 0.46 -0.75 4.35 4.10 3hpaA1 LEU 424 HB2 -0.17 0.01 0.04 -0.04 1.64 1.48 3hpaA1 LEU 424 HB3 -0.09 0.02 0.15 -0.04 1.64 1.67 3hpaA1 LEU 424 HG -0.06 -0.07 0.08 -0.04 1.64 1.55 3hpaA1 LEU 424 HD13 -0.05 0.02 0.01 -0.04 0.93 0.87 3hpaA1 LEU 424 HD23 -0.07 0.03 -0.07 -0.04 0.89 0.74 3hpaA1 HIS 425 H -0.19 0.11 -0.71 -0.55 8.41 7.07 3hpaA1 HIS 425 HA -0.00 0.10 0.46 -0.75 4.63 4.43 3hpaA1 HIS 425 HB2 -0.02 0.03 -0.06 -0.04 3.26 3.18 3hpaA1 HIS 425 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 3hpaA1 HIS 425 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.90 3hpaA1 HIS 425 HE1 -0.00 0.15 0.02 -0.04 7.75 7.87 3hpaA1 ASP 426 H 0.05 0.31 -0.45 -0.55 8.40 7.76 3hpaA1 ASP 426 HA 0.03 0.16 0.53 -0.75 4.63 4.60 3hpaA1 ASP 426 HB2 0.05 0.16 -0.20 -0.04 2.71 2.68 3hpaA1 ASP 426 HB3 0.06 -0.01 0.10 -0.04 2.70 2.81 3hpaA1 PRO 427 HA -0.07 0.14 0.40 -0.51 4.44 4.40 3hpaA1 PRO 427 HB2 -0.05 -0.00 -0.01 -0.04 2.28 2.18 3hpaA1 PRO 427 HB3 -0.13 0.04 0.03 -0.04 2.02 1.92 3hpaA1 PRO 427 HG2 -0.04 0.07 0.01 -0.04 2.03 2.03 3hpaA1 PRO 427 HG3 -0.07 0.04 0.06 -0.04 2.03 2.02 3hpaA1 PRO 427 HD2 -0.01 0.09 0.08 -0.04 3.68 3.80 3hpaA1 PRO 427 HD3 -0.01 0.33 -0.25 -0.04 3.65 3.68 3hpaA1 VAL 428 H 0.01 0.12 -0.25 -0.55 8.24 7.58 3hpaA1 VAL 428 HA 0.00 0.13 0.38 -0.75 4.13 3.88 3hpaA1 VAL 428 HB 0.04 -0.05 0.04 -0.04 2.12 2.10 3hpaA1 VAL 428 HG13 0.03 0.02 -0.12 -0.04 0.97 0.85 3hpaA1 VAL 428 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 3hpaA1 ALA 429 H 0.08 0.10 -0.16 -0.55 8.40 7.87 3hpaA1 ALA 429 HA 0.15 -0.01 0.37 -0.75 4.34 4.10 3hpaA1 ALA 429 HB3 0.26 0.03 0.09 -0.04 1.41 1.75 3hpaA1 ALA 430 H 0.12 0.55 -0.16 -0.55 8.40 8.35 3hpaA1 ALA 430 HA 0.25 -0.02 0.36 -0.75 4.34 4.17 3hpaA1 ALA 430 HB3 0.18 0.09 0.05 -0.04 1.41 1.69 3hpaA1 LEU 431 H 0.08 0.37 -0.37 -0.55 8.37 7.90 3hpaA1 LEU 431 HA 0.23 0.01 0.29 -0.75 4.35 4.14 3hpaA1 LEU 431 HB2 -0.10 -0.01 0.08 -0.04 1.64 1.57 3hpaA1 LEU 431 HB3 -0.05 0.10 0.03 -0.04 1.64 1.67 3hpaA1 LEU 431 HG -0.21 0.01 -0.12 -0.04 1.64 1.28 3hpaA1 LEU 431 HD13 -0.82 -0.01 -0.00 -0.04 0.93 0.05 3hpaA1 LEU 431 HD23 -0.22 -0.01 -0.07 -0.04 0.89 0.55 3hpaA1 VAL 432 H 0.04 0.34 -0.38 -0.55 8.24 7.69 3hpaA1 VAL 432 HA -0.08 0.14 0.73 -0.75 4.13 4.17 3hpaA1 VAL 432 HB -0.23 0.01 0.13 -0.04 2.12 1.98 3hpaA1 VAL 432 HG13 -0.27 -0.02 -0.13 -0.04 0.97 0.51 3hpaA1 VAL 432 HG23 -0.07 0.00 -0.06 -0.04 0.95 0.78 3hpaA1 PHE 433 H 0.17 0.38 0.12 -0.55 8.34 8.46 3hpaA1 PHE 433 HA 0.01 0.08 0.53 -0.75 4.62 4.49 3hpaA1 PHE 433 HB2 0.04 -0.03 -0.00 -0.04 3.15 3.12 3hpaA1 PHE 433 HB3 0.03 -0.01 -0.01 -0.04 3.06 3.02 3hpaA1 PHE 433 HD2 0.02 0.04 -0.03 -0.04 7.28 7.27 3hpaA1 PHE 433 HE2 0.02 -0.07 0.03 -0.04 7.38 7.32 3hpaA1 PHE 433 HZ 0.02 -0.01 0.04 -0.04 7.32 7.33 3hpaA1 CYS 434 H 0.12 0.49 -0.17 -0.55 8.50 8.39 3hpaA1 CYS 434 HA 0.04 0.06 0.63 -0.75 4.58 4.55 3hpaA1 CYS 434 HB2 -0.09 0.11 -0.06 -0.04 2.97 2.89 3hpaA1 CYS 434 HB3 -0.16 -0.03 0.05 -0.04 2.97 2.79 3hpaA1 ALA 435 H -0.09 0.06 0.09 -0.55 8.40 7.91 3hpaA1 ALA 435 HA -0.05 0.07 0.37 -0.75 4.34 3.99 3hpaA1 ALA 435 HB3 -0.07 -0.02 0.05 -0.04 1.41 1.33 3hpaA1 PRO 436 HA -0.07 0.12 0.42 -0.51 4.44 4.41 3hpaA1 PRO 436 HB2 -0.00 -0.06 -0.04 -0.04 2.28 2.14 3hpaA1 PRO 436 HB3 -0.02 0.00 -0.01 -0.04 2.02 1.95 3hpaA1 PRO 436 HG2 -0.02 0.00 0.11 -0.04 2.03 2.08 3hpaA1 PRO 436 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.04 3hpaA1 PRO 436 HD2 -0.03 0.03 0.19 -0.04 3.68 3.83 3hpaA1 PRO 436 HD3 -0.03 0.19 0.16 -0.04 3.65 3.93 3hpaA1 SER 437 H -0.06 0.17 0.16 -0.55 8.46 8.19 3hpaA1 SER 437 HA 0.01 0.12 0.85 -0.75 4.49 4.72 3hpaA1 SER 437 HB2 -0.19 0.02 -0.02 -0.04 3.95 3.72 3hpaA1 SER 437 HB3 0.07 -0.02 0.07 -0.04 3.93 4.01 3hpaA1 GLN 438 H 0.11 0.07 0.20 -0.55 8.47 8.30 3hpaA1 GLN 438 HA 0.12 0.15 0.76 -0.75 4.36 4.64 3hpaA1 GLN 438 HB2 0.05 -0.08 0.09 -0.04 2.15 2.17 3hpaA1 GLN 438 HB3 0.02 0.17 0.20 -0.04 2.02 2.37 3hpaA1 GLN 438 HG2 0.04 -0.07 0.08 -0.04 2.40 2.41 3hpaA1 GLN 438 HG3 0.02 -0.01 0.07 -0.04 2.39 2.43 3hpaA1 GLN 438 HE21 0.02 -0.06 -0.05 -0.04 6.97 6.84 3hpaA1 GLN 438 HE22 0.01 0.06 0.08 -0.04 7.69 7.79 3hpaA1 THR 439 H -0.02 0.43 0.13 -0.55 8.28 8.27 3hpaA1 THR 439 HA -0.47 0.09 0.62 -0.75 4.39 3.87 3hpaA1 THR 439 HB -0.38 0.07 0.13 -0.04 4.32 4.10 3hpaA1 THR 439 HG23 -0.51 -0.02 -0.19 -0.04 1.22 0.46 3hpaA1 ALA 440 H -0.09 0.71 0.44 -0.55 8.40 8.91 3hpaA1 ALA 440 HA -0.11 0.09 0.59 -0.75 4.34 4.16 3hpaA1 ALA 440 HB3 0.21 -0.03 0.04 -0.04 1.41 1.60 3hpaA1 TYR 441 H 0.02 0.30 0.26 -0.55 8.29 8.31 3hpaA1 TYR 441 HA -0.07 0.38 0.86 -0.75 4.56 4.97 3hpaA1 TYR 441 HB2 -0.02 -0.09 -0.00 -0.04 3.06 2.91 3hpaA1 TYR 441 HB3 -0.07 0.08 -0.04 -0.04 2.98 2.91 3hpaA1 TYR 441 HD2 -0.06 0.04 -0.04 -0.04 7.15 7.04 3hpaA1 TYR 441 HE2 -0.05 0.04 -0.04 -0.04 6.85 6.77 3hpaA1 THR 442 H -0.03 0.54 0.31 -0.55 8.28 8.56 3hpaA1 THR 442 HA -0.15 0.22 1.02 -0.75 4.39 4.72 3hpaA1 THR 442 HB -0.09 -0.14 0.11 -0.04 4.32 4.17 3hpaA1 THR 442 HG23 -0.09 0.01 -0.13 -0.04 1.22 0.97 3hpaA1 VAL 443 H -0.49 0.76 0.34 -0.55 8.24 8.29 3hpaA1 VAL 443 HA -0.26 0.24 1.18 -0.75 4.13 4.53 3hpaA1 VAL 443 HB -1.88 -0.07 0.01 -0.04 2.12 0.14 3hpaA1 VAL 443 HG13 -0.23 0.06 -0.37 -0.04 0.97 0.38 3hpaA1 VAL 443 HG23 -0.41 -0.03 -0.28 -0.04 0.95 0.19 3hpaA1 VAL 444 H -0.14 0.71 0.32 -0.55 8.24 8.58 3hpaA1 VAL 444 HA -0.08 0.06 1.06 -0.75 4.13 4.41 3hpaA1 VAL 444 HB -0.06 0.14 0.20 -0.04 2.12 2.36 3hpaA1 VAL 444 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.92 3hpaA1 VAL 444 HG23 -0.06 -0.04 -0.11 -0.04 0.95 0.69 3hpaA1 ASN 445 H -0.03 0.13 -0.03 -0.55 8.53 8.05 3hpaA1 ASN 445 HA -0.03 0.01 0.35 -0.75 4.76 4.35 3hpaA1 ASN 445 HB2 -0.01 -0.01 -0.31 -0.04 2.88 2.51 3hpaA1 ASN 445 HB3 -0.02 0.07 0.22 -0.04 2.79 3.02 3hpaA1 ASN 445 HD21 0.02 0.04 0.06 -0.04 7.03 7.10 3hpaA1 ASN 445 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.73 3hpaA1 GLY 446 H -0.06 0.42 -0.25 -0.55 8.43 8.00 3hpaA1 GLY 446 HA2 -0.03 -0.10 0.19 -0.51 4.01 3.57 3hpaA1 GLY 446 HA3 -0.06 0.40 0.55 -0.51 4.01 4.40 3hpaA1 LYS 447 H -0.06 0.49 -0.48 -0.55 8.42 7.82 3hpaA1 LYS 447 HA -0.04 0.11 0.82 -0.75 4.32 4.45 3hpaA1 LYS 447 HB2 -0.04 0.01 -0.05 -0.04 1.87 1.75 3hpaA1 LYS 447 HB3 -0.04 0.19 0.07 -0.04 1.79 1.97 3hpaA1 LYS 447 HG2 -0.04 0.03 -0.47 -0.04 1.46 0.94 3hpaA1 LYS 447 HG3 -0.03 -0.08 -0.00 -0.04 1.46 1.31 3hpaA1 LYS 447 HD2 -0.03 0.05 -0.06 -0.04 1.69 1.61 3hpaA1 LYS 447 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 3hpaA1 LYS 447 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3hpaA1 LYS 447 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 3hpaA1 VAL 448 H -0.03 0.16 0.09 -0.55 8.24 7.90 3hpaA1 VAL 448 HA -0.08 0.07 0.68 -0.75 4.13 4.05 3hpaA1 VAL 448 HB 0.00 0.01 0.12 -0.04 2.12 2.22 3hpaA1 VAL 448 HG13 0.08 -0.00 -0.25 -0.04 0.97 0.75 3hpaA1 VAL 448 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.82 3hpaA1 VAL 449 H -0.08 0.52 0.45 -0.55 8.24 8.59 3hpaA1 VAL 449 HA -0.04 0.15 0.81 -0.75 4.13 4.29 3hpaA1 VAL 449 HB -0.07 -0.01 0.05 -0.04 2.12 2.04 3hpaA1 VAL 449 HG13 -0.05 -0.00 -0.05 -0.04 0.97 0.83 3hpaA1 VAL 449 HG23 -0.06 0.07 -0.01 -0.04 0.95 0.91 3hpaA1 VAL 450 H -0.06 0.39 0.29 -0.55 8.24 8.32 3hpaA1 VAL 450 HA -0.06 0.33 0.90 -0.75 4.13 4.54 3hpaA1 VAL 450 HB -0.09 -0.16 0.01 -0.04 2.12 1.85 3hpaA1 VAL 450 HG13 -0.11 0.01 -0.48 -0.04 0.97 0.35 3hpaA1 VAL 450 HG23 -0.06 0.02 -0.37 -0.04 0.95 0.50 3hpaA1 ARG 451 H -0.09 0.79 0.16 -0.55 8.46 8.77 3hpaA1 ARG 451 HA -0.24 0.08 0.95 -0.75 4.34 4.37 3hpaA1 ARG 451 HB2 0.03 0.01 -0.13 -0.04 1.90 1.77 3hpaA1 ARG 451 HB3 -0.03 0.03 0.08 -0.04 1.80 1.84 3hpaA1 ARG 451 HG2 0.02 0.00 -0.16 -0.04 1.67 1.49 3hpaA1 ARG 451 HG3 0.32 -0.03 0.01 -0.04 1.67 1.94 3hpaA1 ARG 451 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 3hpaA1 ARG 451 HD3 0.09 -0.02 -0.03 -0.04 3.22 3.22 3hpaA1 GLU 452 H -1.23 0.24 0.20 -0.55 8.60 7.26 3hpaA1 GLU 452 HA -0.40 -0.03 0.42 -0.75 4.29 3.53 3hpaA1 GLU 452 HB2 -0.12 0.14 0.08 -0.04 2.09 2.14 3hpaA1 GLU 452 HB3 -0.10 -0.02 0.21 -0.04 1.99 2.04 3hpaA1 GLU 452 HG2 -0.30 -0.02 0.02 -0.04 2.34 2.00 3hpaA1 GLU 452 HG3 -0.05 0.01 -0.17 -0.04 2.34 2.10 3hpaA1 GLY 453 H -0.25 0.39 -0.21 -0.55 8.43 7.82 3hpaA1 GLY 453 HA2 -0.09 0.15 0.29 -0.51 4.01 3.85 3hpaA1 GLY 453 HA3 -0.08 0.05 0.49 -0.51 4.01 3.96 3hpaA1 ARG 454 H -0.11 0.49 -0.55 -0.55 8.46 7.73 3hpaA1 ARG 454 HA -0.05 0.14 0.97 -0.75 4.34 4.64 3hpaA1 ARG 454 HB2 -0.06 0.15 0.07 -0.04 1.90 2.02 3hpaA1 ARG 454 HB3 -0.04 0.03 -0.01 -0.04 1.80 1.74 3hpaA1 ARG 454 HG2 -0.03 -0.05 0.01 -0.04 1.67 1.55 3hpaA1 ARG 454 HG3 -0.05 0.08 -0.12 -0.04 1.67 1.54 3hpaA1 ARG 454 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.16 3hpaA1 ARG 454 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.11 3hpaA1 LEU 455 H -0.04 0.09 0.21 -0.55 8.37 8.09 3hpaA1 LEU 455 HA -0.05 0.19 0.69 -0.75 4.35 4.43 3hpaA1 LEU 455 HB2 -0.04 -0.02 0.19 -0.04 1.64 1.73 3hpaA1 LEU 455 HB3 -0.03 -0.02 0.26 -0.04 1.64 1.81 3hpaA1 LEU 455 HG -0.04 -0.12 0.02 -0.04 1.64 1.46 3hpaA1 LEU 455 HD13 -0.04 0.08 0.07 -0.04 0.93 1.00 3hpaA1 LEU 455 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 3hpaA1 ALA 456 H -0.04 0.81 0.39 -0.55 8.40 9.02 3hpaA1 ALA 456 HA -0.02 0.13 0.79 -0.75 4.34 4.48 3hpaA1 ALA 456 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.29 3hpaA1 THR 457 H -0.03 0.13 0.12 -0.55 8.28 7.94 3hpaA1 THR 457 HA -0.02 0.16 0.75 -0.75 4.39 4.52 3hpaA1 THR 457 HB -0.03 0.14 0.16 -0.04 4.32 4.55 3hpaA1 THR 457 HG23 -0.03 0.01 0.03 -0.04 1.22 1.19 3hpaA1 LEU 458 H -0.02 0.21 -0.28 -0.55 8.37 7.74 3hpaA1 LEU 458 HA -0.02 0.06 0.35 -0.75 4.35 3.99 3hpaA1 LEU 458 HB2 -0.02 -0.08 0.00 -0.04 1.64 1.50 3hpaA1 LEU 458 HB3 -0.02 0.34 -0.12 -0.04 1.64 1.80 3hpaA1 LEU 458 HG -0.03 -0.06 -0.23 -0.04 1.64 1.27 3hpaA1 LEU 458 HD13 -0.03 -0.03 -0.49 -0.04 0.93 0.35 3hpaA1 LEU 458 HD23 -0.03 0.03 -0.21 -0.04 0.89 0.64 3hpaA1 ASP 459 H -0.01 0.17 0.07 -0.55 8.40 8.08 3hpaA1 ASP 459 HA -0.01 0.11 0.62 -0.75 4.63 4.60 3hpaA1 ASP 459 HB2 -0.01 0.05 0.11 -0.04 2.71 2.83 3hpaA1 ASP 459 HB3 -0.01 -0.02 0.22 -0.04 2.70 2.85 3hpaA1 LEU 460 H -0.02 0.28 0.24 -0.55 8.37 8.32 3hpaA1 LEU 460 HA -0.02 0.06 0.39 -0.75 4.35 4.03 3hpaA1 LEU 460 HB2 -0.03 0.09 0.13 -0.04 1.64 1.79 3hpaA1 LEU 460 HB3 -0.03 0.03 0.15 -0.04 1.64 1.75 3hpaA1 LEU 460 HG -0.03 -0.07 -0.21 -0.04 1.64 1.29 3hpaA1 LEU 460 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 3hpaA1 LEU 460 HD23 -0.04 0.02 0.01 -0.04 0.89 0.84 3hpaA1 PRO 461 HA -0.01 0.04 0.50 -0.51 4.44 4.46 3hpaA1 PRO 461 HB2 -0.01 0.06 0.07 -0.04 2.28 2.36 3hpaA1 PRO 461 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3hpaA1 PRO 461 HG2 -0.01 0.08 0.08 -0.04 2.03 2.13 3hpaA1 PRO 461 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 3hpaA1 PRO 461 HD2 -0.01 0.10 0.03 -0.04 3.68 3.76 3hpaA1 PRO 461 HD3 -0.02 0.08 0.20 -0.04 3.65 3.87 3hpaA1 PRO 462 HA 0.00 0.05 0.47 -0.51 4.44 4.46 3hpaA1 PRO 462 HB2 0.00 0.03 0.00 -0.04 2.28 2.28 3hpaA1 PRO 462 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 3hpaA1 PRO 462 HG2 -0.00 0.17 0.03 -0.04 2.03 2.19 3hpaA1 PRO 462 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 3hpaA1 PRO 462 HD2 -0.01 0.12 -0.48 -0.04 3.68 3.27 3hpaA1 PRO 462 HD3 -0.01 0.09 0.02 -0.04 3.65 3.71 3hpaA1 VAL 463 H -0.00 0.30 -0.40 -0.55 8.24 7.58 3hpaA1 VAL 463 HA 0.02 0.03 0.43 -0.75 4.13 3.86 3hpaA1 VAL 463 HB -0.01 0.20 0.17 -0.04 2.12 2.43 3hpaA1 VAL 463 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 3hpaA1 VAL 463 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 3hpaA1 ILE 464 H -0.01 0.55 0.03 -0.55 8.25 8.28 3hpaA1 ILE 464 HA 0.03 0.02 0.44 -0.75 4.18 3.92 3hpaA1 ILE 464 HB -0.05 -0.02 0.09 -0.04 1.89 1.87 3hpaA1 ILE 464 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.46 3hpaA1 ILE 464 HG13 0.01 0.11 -0.19 -0.04 1.21 1.10 3hpaA1 ILE 464 HG23 -0.05 0.09 0.03 -0.04 0.93 0.95 3hpaA1 ILE 464 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 3hpaA1 GLU 465 H 0.02 0.52 -0.24 -0.55 8.60 8.35 3hpaA1 GLU 465 HA 0.03 0.04 0.47 -0.75 4.29 4.06 3hpaA1 GLU 465 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 3hpaA1 GLU 465 HB3 0.01 0.09 0.16 -0.04 1.99 2.21 3hpaA1 GLU 465 HG2 0.01 -0.00 -0.21 -0.04 2.34 2.10 3hpaA1 GLU 465 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 3hpaA1 ARG 466 H 0.03 0.55 -0.16 -0.55 8.46 8.33 3hpaA1 ARG 466 HA 0.02 0.01 0.47 -0.75 4.34 4.09 3hpaA1 ARG 466 HB2 0.02 0.06 0.15 -0.04 1.90 2.09 3hpaA1 ARG 466 HB3 0.04 0.17 0.19 -0.04 1.80 2.16 3hpaA1 ARG 466 HG2 0.02 -0.00 -0.00 -0.04 1.67 1.64 3hpaA1 ARG 466 HG3 0.02 -0.05 -0.14 -0.04 1.67 1.46 3hpaA1 ARG 466 HD2 0.01 -0.07 0.09 -0.04 3.22 3.21 3hpaA1 ARG 466 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 3hpaA1 HIS 467 H 0.13 0.49 -0.20 -0.55 8.41 8.28 3hpaA1 HIS 467 HA 0.01 -0.04 0.36 -0.75 4.63 4.21 3hpaA1 HIS 467 HB2 0.00 0.07 0.06 -0.04 3.26 3.35 3hpaA1 HIS 467 HB3 0.01 0.15 0.18 -0.04 3.20 3.50 3hpaA1 HIS 467 HD2 0.02 0.03 -0.22 -0.04 6.97 6.76 3hpaA1 HIS 467 HE1 0.00 -0.09 -0.16 -0.04 7.75 7.46 3hpaA1 ASN 468 H 0.13 0.63 -0.11 -0.55 8.53 8.64 3hpaA1 ASN 468 HA 0.09 0.05 0.47 -0.75 4.76 4.62 3hpaA1 ASN 468 HB2 0.05 0.12 0.17 -0.04 2.88 3.18 3hpaA1 ASN 468 HB3 0.05 -0.04 0.05 -0.04 2.79 2.81 3hpaA1 ASN 468 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.96 3hpaA1 ASN 468 HD22 0.04 0.01 0.00 -0.04 7.74 7.75 3hpaA1 ALA 469 H 0.04 0.45 -0.25 -0.55 8.40 8.09 3hpaA1 ALA 469 HA 0.02 0.02 0.44 -0.75 4.34 4.07 3hpaA1 ALA 469 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3hpaA1 LEU 470 H -0.01 0.60 -0.15 -0.55 8.37 8.28 3hpaA1 LEU 470 HA 0.00 0.03 0.56 -0.75 4.35 4.19 3hpaA1 LEU 470 HB2 -0.08 0.12 0.18 -0.04 1.64 1.82 3hpaA1 LEU 470 HB3 -0.04 -0.10 0.02 -0.04 1.64 1.48 3hpaA1 LEU 470 HG -0.00 0.11 0.02 -0.04 1.64 1.73 3hpaA1 LEU 470 HD13 -0.01 -0.04 -0.12 -0.04 0.93 0.72 3hpaA1 LEU 470 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 3hpaA1 ALA 471 H -0.07 0.66 -0.03 -0.55 8.40 8.42 3hpaA1 ALA 471 HA -0.05 -0.02 0.45 -0.75 4.34 3.96 3hpaA1 ALA 471 HB3 -0.04 0.05 0.21 -0.04 1.41 1.59 3hpaA1 HIS 472 H 0.10 0.52 -0.26 -0.55 8.41 8.23 3hpaA1 HIS 472 HA -0.02 0.03 0.49 -0.75 4.63 4.38 3hpaA1 HIS 472 HB2 -0.01 0.03 0.12 -0.04 3.26 3.37 3hpaA1 HIS 472 HB3 -0.01 0.10 0.16 -0.04 3.20 3.40 3hpaA1 HIS 472 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.93 3hpaA1 HIS 472 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 3hpaA1 ALA 473 H 0.09 0.46 -0.10 -0.55 8.40 8.30 3hpaA1 ALA 473 HA -0.00 0.01 0.43 -0.75 4.34 4.02 3hpaA1 ALA 473 HB3 0.03 0.02 0.14 -0.04 1.41 1.55 3hpaA1 LEU 474 H -0.03 0.59 -0.27 -0.55 8.37 8.11 3hpaA1 LEU 474 HA -0.04 0.04 0.41 -0.75 4.35 4.01 3hpaA1 LEU 474 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 3hpaA1 LEU 474 HB3 -0.01 0.17 0.17 -0.04 1.64 1.93 3hpaA1 LEU 474 HG 0.05 -0.01 -0.28 -0.04 1.64 1.36 3hpaA1 LEU 474 HD13 0.11 -0.01 -0.19 -0.04 0.93 0.80 3hpaA1 LEU 474 HD23 0.11 -0.02 -0.14 -0.04 0.89 0.80 3hpaA1 VAL 475 H -0.09 0.56 -0.01 -0.55 8.24 8.15 3hpaA1 VAL 475 HA -0.09 -0.01 0.39 -0.75 4.13 3.66 3hpaA1 VAL 475 HB -0.16 0.10 0.12 -0.04 2.12 2.13 3hpaA1 VAL 475 HG13 -0.10 -0.03 -0.02 -0.04 0.97 0.78 3hpaA1 VAL 475 HG23 -0.06 0.05 0.10 -0.04 0.95 1.00 3hpaA1 GLU 476 H -0.22 0.45 -0.41 -0.55 8.60 7.87 3hpaA1 GLU 476 HA -0.17 -0.04 0.39 -0.75 4.29 3.71 3hpaA1 GLU 476 HB2 -0.36 0.04 0.09 -0.04 2.09 1.81 3hpaA1 GLU 476 HB3 -0.15 0.15 0.19 -0.04 1.99 2.13 3hpaA1 GLU 476 HG2 -0.03 -0.06 -0.02 -0.04 2.34 2.18 3hpaA1 GLU 476 HG3 -0.08 0.03 -0.22 -0.04 2.34 2.03 3hpaA1 ALA 477 H -0.18 0.55 -0.10 -0.55 8.40 8.12 3hpaA1 ALA 477 HA -0.20 -0.04 0.38 -0.75 4.34 3.72 3hpaA1 ALA 477 HB3 -0.43 0.02 0.15 -0.04 1.41 1.10 3hpaA1 ALA 478 H -0.26 0.35 -0.18 -0.55 8.40 7.76 3hpaA1 ALA 478 HA -0.02 0.04 0.39 -0.75 4.34 3.99 3hpaA1 ALA 478 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 3hpaA1 ARG 479 H -0.10 0.54 -0.14 -0.55 8.46 8.20 3hpaA1 ARG 479 HA -0.05 0.03 0.34 -0.75 4.34 3.91 3hpaA1 ARG 479 HB2 -0.05 -0.08 0.06 -0.04 1.90 1.79 3hpaA1 ARG 479 HB3 -0.07 -0.08 0.04 -0.04 1.80 1.66 3hpaA1 ARG 479 HG2 -0.11 0.43 0.11 -0.04 1.67 2.06 3hpaA1 ARG 479 HG3 -0.09 0.15 0.12 -0.04 1.67 1.81 3hpaA1 ARG 479 HD2 -0.10 -0.04 -0.03 -0.04 3.22 3.00 3hpaA1 ARG 479 HD3 -0.06 -0.05 0.01 -0.04 3.22 3.09