============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 23 0.900 90.272 15.507 -3.112 -99.200 -91.000 TYR 48 0.840 99.548 27.262 -1.085 -99.200 -91.000 TRP 49 1.040 94.152 35.344 2.421 -99.200 -91.000 TRP6 49 1.020 91.948 34.488 2.558 -99.200 -91.000 TRP 54 1.040 86.079 18.981 6.400 -99.200 -91.000 TRP6 54 1.020 84.197 19.633 7.660 -99.200 -91.000 TYR 59 0.840 80.030 15.398 6.619 -99.200 -91.000 PHE 65 1.000 81.693 6.734 -3.496 -99.200 -91.000 TRP 71 1.040 82.135 15.865 11.691 -99.200 -91.000 TRP6 71 1.020 81.884 18.214 11.858 -99.200 -91.000 PHE 77 1.000 93.519 17.784 5.317 -99.200 -91.000 TYR 98 0.840 68.372 14.795 2.502 -99.200 -91.000 HIS 100 0.900 66.837 25.148 0.900 -99.200 -91.000 TYR 101 0.840 69.891 19.416 6.232 -99.200 -91.000 PHE 109 1.000 78.578 21.402 8.564 -99.200 -91.000 PHE 121 1.000 83.002 28.002 8.741 -99.200 -91.000 PHE 124 1.000 77.794 26.529 -3.190 -99.200 -91.000 HIS 135 0.900 70.689 31.122 11.191 -99.200 -91.000 HIS 146 0.900 87.183 35.974 5.529 -99.200 -91.000 TYR 153 0.840 80.662 34.873 -14.986 -99.200 -91.000 HIS 159 0.900 72.637 35.367 -13.992 -99.200 -91.000 TYR 164 0.840 77.175 38.090 -12.267 -99.200 -91.000 TYR 193 0.840 89.686 46.009 -16.115 -99.200 -91.000 TYR 203 0.840 78.925 47.240 -3.157 -99.200 -91.000 HIS 212 0.900 86.988 27.670 -6.979 -99.200 -91.000 HIS 214 0.900 86.357 24.231 -11.180 -99.200 -91.000 HIS 248 0.900 90.211 23.962 -9.263 -99.200 -91.000 TYR 263 0.840 99.368 43.752 -10.920 -99.200 -91.000 TYR 269 0.840 107.939 30.877 -7.396 -99.200 -91.000 HIS 273 0.900 110.750 20.771 -7.134 -99.200 -91.000 HIS 278 0.900 102.719 13.986 -1.018 -99.200 -91.000 PHE 279 1.000 98.894 16.510 -3.280 -99.200 -91.000 TYR 286 0.840 93.859 8.714 -5.701 -99.200 -91.000 PHE 289 1.000 88.081 6.308 -8.686 -99.200 -91.000 PHE 300 1.000 83.398 30.238 -23.165 -99.200 -91.000 PHE 341 1.000 67.222 33.012 -18.773 -99.200 -91.000 PHE 358 1.000 61.655 12.942 -16.696 -99.200 -91.000 TYR 365 0.840 57.973 22.925 -19.218 -99.200 -91.000 PHE 372 1.000 60.982 22.281 -14.212 -99.200 -91.000 TYR 379 0.840 57.565 24.395 -1.707 -99.200 -91.000 TYR 380 0.840 65.120 22.360 -4.823 -99.200 -91.000 TRP 416 1.040 70.453 18.887 17.958 -99.200 -91.000 TRP6 416 1.020 72.199 18.345 16.454 -99.200 -91.000 PHE 429 1.000 74.977 9.079 18.045 -99.200 -91.000 TYR 439 0.840 69.879 9.650 11.104 -99.200 -91.000 PHE 442 1.000 76.125 13.251 3.138 -99.200 -91.000 PHE 449 1.000 81.764 6.973 8.713 -99.200 -91.000 PHE 450 1.000 77.063 7.344 12.474 -99.200 -91.000 HIS 452 0.900 81.096 -1.930 7.231 -99.200 -91.000 HIS 458 0.900 88.976 0.497 4.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s3hA1 PRO 3 HA -0.01 -0.15 0.25 -0.51 4.44 4.02 1s3hA1 PRO 3 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.33 1s3hA1 PRO 3 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 1s3hA1 PRO 3 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 1s3hA1 PRO 3 HG3 -0.01 -0.02 0.04 -0.04 2.03 2.00 1s3hA1 PRO 3 HD2 -0.01 -0.01 0.04 -0.04 3.68 3.66 1s3hA1 PRO 3 HD3 -0.01 -0.02 0.03 -0.04 3.65 3.61 1s3hA1 ARG 4 H -0.01 0.03 0.06 -0.55 8.46 7.98 1s3hA1 ARG 4 HA -0.01 0.13 0.56 -0.75 4.34 4.26 1s3hA1 ARG 4 HB2 -0.02 -0.03 0.17 -0.04 1.90 1.98 1s3hA1 ARG 4 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 1s3hA1 ARG 4 HG2 -0.02 -0.08 0.09 -0.04 1.67 1.62 1s3hA1 ARG 4 HG3 -0.03 0.03 -0.13 -0.04 1.67 1.51 1s3hA1 ARG 4 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1s3hA1 ARG 4 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1s3hA1 GLU 5 H -0.01 0.22 0.18 -0.55 8.60 8.44 1s3hA1 GLU 5 HA -0.01 0.17 0.82 -0.75 4.29 4.51 1s3hA1 GLU 5 HB2 -0.00 0.03 -0.30 -0.04 2.09 1.77 1s3hA1 GLU 5 HB3 -0.00 -0.03 -0.05 -0.04 1.99 1.87 1s3hA1 GLU 5 HG2 0.00 -0.00 -0.13 -0.04 2.34 2.17 1s3hA1 GLU 5 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.36 1s3hA1 ILE 6 H -0.02 0.26 0.10 -0.55 8.25 8.04 1s3hA1 ILE 6 HA -0.04 0.15 0.99 -0.75 4.18 4.53 1s3hA1 ILE 6 HB -0.06 -0.00 0.05 -0.04 1.89 1.83 1s3hA1 ILE 6 HG12 -0.13 0.05 -0.09 -0.04 1.49 1.29 1s3hA1 ILE 6 HG13 -0.07 -0.10 -0.38 -0.04 1.21 0.62 1s3hA1 ILE 6 HG23 -0.22 0.03 -0.19 -0.04 0.93 0.51 1s3hA1 ILE 6 HD13 -0.16 -0.00 -0.07 -0.04 0.88 0.60 1s3hA1 GLU 7 H 0.06 0.11 0.09 -0.55 8.60 8.31 1s3hA1 GLU 7 HA 0.06 0.05 0.51 -0.75 4.29 4.15 1s3hA1 GLU 7 HB2 0.06 -0.04 0.06 -0.04 2.09 2.13 1s3hA1 GLU 7 HB3 0.13 -0.04 0.11 -0.04 1.99 2.16 1s3hA1 GLU 7 HG2 0.09 0.05 -0.30 -0.04 2.34 2.14 1s3hA1 GLU 7 HG3 0.06 0.06 -0.03 -0.04 2.34 2.39 1s3hA1 VAL 8 H 0.08 0.17 0.22 -0.55 8.24 8.15 1s3hA1 VAL 8 HA 0.19 0.32 0.94 -0.75 4.13 4.82 1s3hA1 VAL 8 HB 0.26 0.08 0.10 -0.04 2.12 2.52 1s3hA1 VAL 8 HG13 0.12 -0.02 -0.23 -0.04 0.97 0.80 1s3hA1 VAL 8 HG23 0.06 -0.01 0.00 -0.04 0.95 0.97 1s3hA1 SER 9 H 0.17 0.52 0.28 -0.55 8.46 8.88 1s3hA1 SER 9 HA 0.08 -0.06 0.41 -0.75 4.49 4.17 1s3hA1 SER 9 HB2 0.07 -0.05 0.06 -0.04 3.95 4.00 1s3hA1 SER 9 HB3 0.04 0.03 -0.06 -0.04 3.93 3.90 1s3hA1 GLU 10 H 0.07 0.01 0.15 -0.55 8.60 8.29 1s3hA1 GLU 10 HA 0.02 0.03 0.41 -0.75 4.29 3.99 1s3hA1 GLU 10 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 1s3hA1 GLU 10 HB3 0.03 -0.08 0.16 -0.04 1.99 2.06 1s3hA1 GLU 10 HG2 0.06 0.17 -0.17 -0.04 2.34 2.36 1s3hA1 GLU 10 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 1s3hA1 PRO 11 HA -0.18 0.10 0.32 -0.51 4.44 4.17 1s3hA1 PRO 11 HB2 -0.03 -0.09 0.07 -0.04 2.28 2.20 1s3hA1 PRO 11 HB3 -0.09 0.09 0.21 -0.04 2.02 2.20 1s3hA1 PRO 11 HG2 -0.06 -0.05 0.12 -0.04 2.03 2.00 1s3hA1 PRO 11 HG3 -0.15 0.08 0.14 -0.04 2.03 2.06 1s3hA1 PRO 11 HD2 -0.02 0.02 0.22 -0.04 3.68 3.86 1s3hA1 PRO 11 HD3 -0.05 0.11 0.23 -0.04 3.65 3.90 1s3hA1 ARG 12 H 0.14 0.32 0.37 -0.55 8.46 8.74 1s3hA1 ARG 12 HA 0.06 -0.04 0.45 -0.75 4.34 4.05 1s3hA1 ARG 12 HB2 0.06 -0.07 0.12 -0.04 1.90 1.96 1s3hA1 ARG 12 HB3 0.08 0.21 -0.20 -0.04 1.80 1.84 1s3hA1 ARG 12 HG2 0.29 -0.03 -0.17 -0.04 1.67 1.72 1s3hA1 ARG 12 HG3 0.10 0.03 -0.37 -0.04 1.67 1.39 1s3hA1 ARG 12 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.11 1s3hA1 ARG 12 HD3 0.09 0.02 -0.14 -0.04 3.22 3.15 1s3hA1 GLU 13 H 0.05 0.10 0.16 -0.55 8.60 8.37 1s3hA1 GLU 13 HA 0.06 0.16 0.71 -0.75 4.29 4.47 1s3hA1 GLU 13 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 1s3hA1 GLU 13 HB3 0.04 0.00 -0.07 -0.04 1.99 1.92 1s3hA1 GLU 13 HG2 0.04 -0.01 -0.13 -0.04 2.34 2.20 1s3hA1 GLU 13 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.31 1s3hA1 VAL 14 H 0.03 0.62 0.45 -0.55 8.24 8.79 1s3hA1 VAL 14 HA -0.04 0.30 0.90 -0.75 4.13 4.53 1s3hA1 VAL 14 HB -0.01 -0.11 0.05 -0.04 2.12 2.01 1s3hA1 VAL 14 HG13 -0.07 0.03 -0.18 -0.04 0.97 0.71 1s3hA1 VAL 14 HG23 -0.06 0.03 -0.11 -0.04 0.95 0.78 1s3hA1 GLY 15 H -0.09 0.79 0.37 -0.55 8.43 8.95 1s3hA1 GLY 15 HA2 0.06 0.05 0.68 -0.51 4.01 4.29 1s3hA1 GLY 15 HA3 -0.07 0.05 0.39 -0.51 4.01 3.86 1s3hA1 ILE 16 H 0.16 0.18 0.27 -0.55 8.25 8.31 1s3hA1 ILE 16 HA 0.04 0.38 1.10 -0.75 4.18 4.96 1s3hA1 ILE 16 HB 0.15 -0.05 0.05 -0.04 1.89 2.00 1s3hA1 ILE 16 HG12 0.02 0.09 -0.57 -0.04 1.49 0.99 1s3hA1 ILE 16 HG13 0.01 -0.06 -0.12 -0.04 1.21 1.00 1s3hA1 ILE 16 HG23 0.12 -0.01 -0.20 -0.04 0.93 0.79 1s3hA1 ILE 16 HD13 0.01 0.02 -0.15 -0.04 0.88 0.71 1s3hA1 THR 17 H 0.05 0.52 0.22 -0.55 8.28 8.51 1s3hA1 THR 17 HA 0.10 0.26 1.00 -0.75 4.39 4.99 1s3hA1 THR 17 HB 0.02 -0.06 0.00 -0.04 4.32 4.24 1s3hA1 THR 17 HG23 -0.03 0.00 -0.36 -0.04 1.22 0.80 1s3hA1 GLU 18 H -0.40 0.47 0.32 -0.55 8.60 8.45 1s3hA1 GLU 18 HA -0.29 0.16 0.77 -0.75 4.29 4.18 1s3hA1 GLU 18 HB2 -2.04 0.05 0.09 -0.04 2.09 0.15 1s3hA1 GLU 18 HB3 -0.92 0.09 0.21 -0.04 1.99 1.33 1s3hA1 GLU 18 HG2 -0.46 0.10 0.03 -0.04 2.34 1.96 1s3hA1 GLU 18 HG3 -0.37 -0.15 -0.06 -0.04 2.34 1.72 1s3hA1 LEU 19 H -0.25 0.40 0.46 -0.55 8.37 8.43 1s3hA1 LEU 19 HA -0.22 0.23 0.90 -0.75 4.35 4.51 1s3hA1 LEU 19 HB2 -0.42 0.04 -0.04 -0.04 1.64 1.17 1s3hA1 LEU 19 HB3 -0.34 -0.18 0.08 -0.04 1.64 1.16 1s3hA1 LEU 19 HG -0.23 0.16 -0.17 -0.04 1.64 1.35 1s3hA1 LEU 19 HD13 -0.72 -0.01 -0.26 -0.04 0.93 -0.10 1s3hA1 LEU 19 HD23 -0.10 0.00 -0.14 -0.04 0.89 0.61 1s3hA1 VAL 20 H -0.26 0.05 0.10 -0.55 8.24 7.58 1s3hA1 VAL 20 HA -0.25 0.04 0.26 -0.75 4.13 3.43 1s3hA1 VAL 20 HB -0.31 -0.22 0.18 -0.04 2.12 1.74 1s3hA1 VAL 20 HG13 -0.24 0.04 -0.10 -0.04 0.97 0.62 1s3hA1 VAL 20 HG23 -1.05 0.05 -0.03 -0.04 0.95 -0.12 1s3hA1 LEU 21 H -0.21 0.10 -0.38 -0.55 8.37 7.34 1s3hA1 LEU 21 HA 0.04 0.09 0.32 -0.75 4.35 4.05 1s3hA1 LEU 21 HB2 -0.25 0.21 0.00 -0.04 1.64 1.56 1s3hA1 LEU 21 HB3 -0.26 0.05 0.08 -0.04 1.64 1.47 1s3hA1 LEU 21 HG -0.18 -0.15 -0.08 -0.04 1.64 1.19 1s3hA1 LEU 21 HD13 -0.58 0.02 -0.11 -0.04 0.93 0.22 1s3hA1 LEU 21 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 1s3hA1 ARG 22 H -0.17 0.42 -0.33 -0.55 8.46 7.83 1s3hA1 ARG 22 HA -0.18 0.25 0.83 -0.75 4.34 4.49 1s3hA1 ARG 22 HB2 -0.03 0.03 -0.57 -0.04 1.90 1.29 1s3hA1 ARG 22 HB3 -0.11 -0.18 -0.05 -0.04 1.80 1.42 1s3hA1 ARG 22 HG2 -0.02 0.04 -0.23 -0.04 1.67 1.43 1s3hA1 ARG 22 HG3 -0.02 0.15 -0.20 -0.04 1.67 1.55 1s3hA1 ARG 22 HD2 -0.16 -0.06 -0.58 -0.04 3.22 2.38 1s3hA1 ARG 22 HD3 -0.08 0.02 -0.17 -0.04 3.22 2.95 1s3hA1 ASP 23 H -0.16 0.18 0.09 -0.55 8.40 7.96 1s3hA1 ASP 23 HA -0.08 0.03 0.25 -0.75 4.63 4.08 1s3hA1 ASP 23 HB2 -0.06 0.01 0.07 -0.04 2.71 2.68 1s3hA1 ASP 23 HB3 -0.13 0.00 -0.04 -0.04 2.70 2.50 1s3hA1 ALA 24 H -0.17 0.36 -0.29 -0.55 8.40 7.76 1s3hA1 ALA 24 HA 0.10 0.05 0.30 -0.75 4.34 4.04 1s3hA1 ALA 24 HB3 -0.11 0.06 -0.02 -0.04 1.41 1.29 1s3hA1 HIS 25 H -0.29 0.32 -0.22 -0.55 8.41 7.68 1s3hA1 HIS 25 HA -0.07 0.09 0.46 -0.75 4.63 4.35 1s3hA1 HIS 25 HB2 -0.14 -0.07 0.01 -0.04 3.26 3.02 1s3hA1 HIS 25 HB3 -0.15 0.08 0.00 -0.04 3.20 3.09 1s3hA1 HIS 25 HD2 -0.09 0.17 -0.09 -0.04 6.97 6.92 1s3hA1 HIS 25 HE1 -0.00 -0.01 -0.08 -0.04 7.75 7.61 1s3hA1 GLN 26 H -0.37 0.43 -0.32 -0.55 8.47 7.66 1s3hA1 GLN 26 HA 0.00 -0.06 0.41 -0.75 4.36 3.96 1s3hA1 GLN 26 HB2 -0.14 -0.00 -0.01 -0.04 2.15 1.95 1s3hA1 GLN 26 HB3 -0.09 0.07 0.06 -0.04 2.02 2.03 1s3hA1 GLN 26 HG2 0.01 0.08 -0.23 -0.04 2.40 2.21 1s3hA1 GLN 26 HG3 0.00 0.01 -0.00 -0.04 2.39 2.36 1s3hA1 GLN 26 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 1s3hA1 GLN 26 HE22 0.01 0.08 -0.06 -0.04 7.69 7.68 1s3hA1 SER 27 H -0.01 0.41 -0.35 -0.55 8.46 7.97 1s3hA1 SER 27 HA 0.03 0.08 0.60 -0.75 4.49 4.44 1s3hA1 SER 27 HB2 -0.02 0.01 0.02 -0.04 3.95 3.92 1s3hA1 SER 27 HB3 0.03 0.14 -0.06 -0.04 3.93 4.01 1s3hA1 LEU 28 H 0.01 0.30 -0.02 -0.55 8.37 8.10 1s3hA1 LEU 28 HA 0.02 0.16 0.86 -0.75 4.35 4.63 1s3hA1 LEU 28 HB2 0.01 0.01 0.01 -0.04 1.64 1.63 1s3hA1 LEU 28 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.60 1s3hA1 LEU 28 HG -0.03 -0.02 -0.14 -0.04 1.64 1.41 1s3hA1 LEU 28 HD13 -0.02 -0.02 -0.29 -0.04 0.93 0.57 1s3hA1 LEU 28 HD23 -0.02 0.05 -0.14 -0.04 0.89 0.74 1s3hA1 MET 29 H 0.04 0.37 -0.04 -0.55 8.47 8.30 1s3hA1 MET 29 HA 0.14 0.47 0.67 -0.75 4.52 5.05 1s3hA1 MET 29 HB2 0.21 0.01 0.10 -0.04 2.15 2.42 1s3hA1 MET 29 HB3 0.13 0.11 -0.20 -0.04 2.03 2.03 1s3hA1 MET 29 HG2 0.01 -0.02 0.05 -0.04 2.63 2.63 1s3hA1 MET 29 HG3 -0.21 -0.03 -0.05 -0.04 2.56 2.23 1s3hA1 MET 29 HE3 -0.04 0.03 -0.10 -0.04 2.10 1.95 1s3hA1 ALA 30 H 0.05 0.19 -0.21 -0.55 8.40 7.89 1s3hA1 ALA 30 HA 0.03 0.08 0.28 -0.75 4.34 3.98 1s3hA1 ALA 30 HB3 -0.02 0.04 -0.03 -0.04 1.41 1.36 1s3hA1 THR 31 H 0.06 0.39 -0.22 -0.55 8.28 7.97 1s3hA1 THR 31 HA 0.37 -0.10 -0.11 -0.75 4.39 3.80 1s3hA1 THR 31 HB 0.08 0.18 -0.01 -0.04 4.32 4.52 1s3hA1 THR 31 HG23 0.09 -0.03 -0.19 -0.04 1.22 1.05 1s3hA1 ARG 32 H -0.08 0.51 -0.38 -0.55 8.46 7.96 1s3hA1 ARG 32 HA -0.07 0.16 0.54 -0.75 4.34 4.21 1s3hA1 ARG 32 HB2 -0.38 0.07 -0.03 -0.04 1.90 1.52 1s3hA1 ARG 32 HB3 -0.34 -0.14 0.04 -0.04 1.80 1.32 1s3hA1 ARG 32 HG2 -0.59 0.18 -0.10 -0.04 1.67 1.12 1s3hA1 ARG 32 HG3 -2.10 -0.03 -0.07 -0.04 1.67 -0.57 1s3hA1 ARG 32 HD2 -0.34 -0.07 -0.05 -0.04 3.22 2.72 1s3hA1 ARG 32 HD3 -0.20 0.05 -0.13 -0.04 3.22 2.89 1s3hA1 MET 33 H -0.20 -0.03 -0.42 -0.55 8.47 7.28 1s3hA1 MET 33 HA -0.35 -0.01 0.30 -0.75 4.52 3.71 1s3hA1 MET 33 HB2 -0.59 -0.06 -0.01 -0.04 2.15 1.44 1s3hA1 MET 33 HB3 -1.42 0.01 -0.04 -0.04 2.03 0.53 1s3hA1 MET 33 HG2 -0.25 -0.02 -0.13 -0.04 2.63 2.19 1s3hA1 MET 33 HG3 -0.18 0.14 -0.35 -0.04 2.56 2.14 1s3hA1 MET 33 HE3 -0.26 -0.01 -0.08 -0.04 2.10 1.71 1s3hA1 ALA 34 H 0.27 0.05 0.19 -0.55 8.40 8.36 1s3hA1 ALA 34 HA 0.04 0.20 0.49 -0.75 4.34 4.32 1s3hA1 ALA 34 HB3 0.11 -0.01 0.10 -0.04 1.41 1.58 1s3hA1 MET 35 H 0.02 0.25 0.16 -0.55 8.47 8.35 1s3hA1 MET 35 HA 0.03 0.13 0.37 -0.75 4.52 4.30 1s3hA1 MET 35 HB2 -0.05 0.07 0.12 -0.04 2.15 2.25 1s3hA1 MET 35 HB3 -0.02 0.04 0.09 -0.04 2.03 2.10 1s3hA1 MET 35 HG2 -0.15 0.05 0.01 -0.04 2.63 2.49 1s3hA1 MET 35 HG3 -0.07 -0.05 -0.07 -0.04 2.56 2.32 1s3hA1 MET 35 HE3 -1.00 0.03 0.07 -0.04 2.10 1.15 1s3hA1 GLU 36 H 0.04 0.16 -0.15 -0.55 8.60 8.11 1s3hA1 GLU 36 HA 0.04 0.09 0.40 -0.75 4.29 4.06 1s3hA1 GLU 36 HB2 0.04 0.04 0.07 -0.04 2.09 2.19 1s3hA1 GLU 36 HB3 0.04 0.06 0.05 -0.04 1.99 2.09 1s3hA1 GLU 36 HG2 0.06 -0.10 -0.06 -0.04 2.34 2.20 1s3hA1 GLU 36 HG3 0.06 0.03 -0.23 -0.04 2.34 2.16 1s3hA1 ASP 37 H 0.09 0.25 -0.65 -0.55 8.40 7.54 1s3hA1 ASP 37 HA 0.08 0.17 0.61 -0.75 4.63 4.73 1s3hA1 ASP 37 HB2 0.13 0.11 -0.01 -0.04 2.71 2.91 1s3hA1 ASP 37 HB3 0.10 -0.01 0.06 -0.04 2.70 2.81 1s3hA1 MET 38 H 0.12 0.34 -0.37 -0.55 8.47 8.01 1s3hA1 MET 38 HA 0.21 0.22 0.95 -0.75 4.52 5.15 1s3hA1 MET 38 HB2 0.28 0.06 0.11 -0.04 2.15 2.56 1s3hA1 MET 38 HB3 0.35 -0.07 -0.05 -0.04 2.03 2.22 1s3hA1 MET 38 HG2 0.34 -0.02 -0.21 -0.04 2.63 2.70 1s3hA1 MET 38 HG3 0.13 0.20 -0.22 -0.04 2.56 2.63 1s3hA1 MET 38 HE3 0.10 0.02 -0.21 -0.04 2.10 1.97 1s3hA1 VAL 39 H 0.11 0.51 0.16 -0.55 8.24 8.46 1s3hA1 VAL 39 HA 0.16 0.02 0.27 -0.75 4.13 3.83 1s3hA1 VAL 39 HB 0.04 0.02 0.06 -0.04 2.12 2.19 1s3hA1 VAL 39 HG13 0.01 0.08 0.07 -0.04 0.97 1.09 1s3hA1 VAL 39 HG23 0.03 0.02 -0.05 -0.04 0.95 0.90 1s3hA1 GLY 40 H -0.01 0.17 -0.50 -0.55 8.43 7.54 1s3hA1 GLY 40 HA2 -0.06 0.08 0.39 -0.51 4.01 3.90 1s3hA1 GLY 40 HA3 -0.07 0.07 0.24 -0.51 4.01 3.74 1s3hA1 ALA 41 H -0.24 0.51 -0.40 -0.55 8.40 7.73 1s3hA1 ALA 41 HA -0.28 0.15 0.86 -0.75 4.34 4.32 1s3hA1 ALA 41 HB3 -0.42 0.01 0.02 -0.04 1.41 0.98 1s3hA1 CYS 42 H -0.04 0.37 -0.04 -0.55 8.50 8.24 1s3hA1 CYS 42 HA -0.00 -0.02 0.26 -0.75 4.58 4.06 1s3hA1 CYS 42 HB2 0.05 0.15 0.13 -0.04 2.97 3.26 1s3hA1 CYS 42 HB3 0.06 0.09 -0.15 -0.04 2.97 2.93 1s3hA1 ALA 43 H -0.02 0.14 -0.28 -0.55 8.40 7.69 1s3hA1 ALA 43 HA 0.00 0.24 0.45 -0.75 4.34 4.27 1s3hA1 ALA 43 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1s3hA1 ASP 44 H -0.02 0.14 -0.17 -0.55 8.40 7.80 1s3hA1 ASP 44 HA 0.01 0.07 0.39 -0.75 4.63 4.34 1s3hA1 ASP 44 HB2 0.00 0.07 0.12 -0.04 2.71 2.86 1s3hA1 ASP 44 HB3 0.03 -0.04 0.01 -0.04 2.70 2.66 1s3hA1 ILE 45 H 0.03 0.73 -0.07 -0.55 8.25 8.40 1s3hA1 ILE 45 HA 0.23 -0.10 0.33 -0.75 4.18 3.89 1s3hA1 ILE 45 HB 0.02 0.14 0.03 -0.04 1.89 2.05 1s3hA1 ILE 45 HG12 0.11 -0.13 -0.00 -0.04 1.49 1.43 1s3hA1 ILE 45 HG13 0.12 0.01 0.01 -0.04 1.21 1.31 1s3hA1 ILE 45 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 1s3hA1 ILE 45 HD13 0.08 -0.02 -0.17 -0.04 0.88 0.73 1s3hA1 ASP 46 H 0.02 0.48 -0.46 -0.55 8.40 7.89 1s3hA1 ASP 46 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 1s3hA1 ASP 46 HB2 -0.00 0.10 0.19 -0.04 2.71 2.96 1s3hA1 ASP 46 HB3 0.00 0.18 0.22 -0.04 2.70 3.06 1s3hA1 ALA 47 H 0.01 0.36 -0.20 -0.55 8.40 8.02 1s3hA1 ALA 47 HA -0.02 0.16 0.67 -0.75 4.34 4.40 1s3hA1 ALA 47 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 1s3hA1 ALA 48 H -0.01 0.31 -0.37 -0.55 8.40 7.77 1s3hA1 ALA 48 HA -0.14 -0.08 0.43 -0.75 4.34 3.80 1s3hA1 ALA 48 HB3 -0.40 -0.02 0.06 -0.04 1.41 1.01 1s3hA1 GLY 49 H -0.12 0.14 -0.11 -0.55 8.43 7.79 1s3hA1 GLY 49 HA2 -0.06 0.08 0.25 -0.51 4.01 3.77 1s3hA1 GLY 49 HA3 -0.13 0.36 1.02 -0.51 4.01 4.76 1s3hA1 TYR 50 H -0.05 -0.04 0.07 -0.55 8.29 7.72 1s3hA1 TYR 50 HA 0.02 0.02 0.48 -0.75 4.56 4.34 1s3hA1 TYR 50 HB2 -0.05 0.05 0.02 -0.04 3.06 3.05 1s3hA1 TYR 50 HB3 -0.00 0.09 0.15 -0.04 2.98 3.17 1s3hA1 TYR 50 HD2 -0.03 0.23 -0.02 -0.04 7.15 7.29 1s3hA1 TYR 50 HE2 -0.04 -0.04 -0.05 -0.04 6.85 6.67 1s3hA1 TRP 51 H 0.35 0.55 0.40 -0.55 7.97 8.72 1s3hA1 TRP 51 HA 0.01 0.16 0.58 -0.75 4.62 4.61 1s3hA1 TRP 51 HB2 0.00 -0.10 0.12 -0.04 3.23 3.22 1s3hA1 TRP 51 HB3 -0.01 -0.08 -0.10 -0.04 3.23 3.00 1s3hA1 TRP 51 HD1 -0.00 0.03 0.02 -0.04 7.22 7.22 1s3hA1 TRP 51 HE1 0.00 0.04 -0.04 -0.04 10.20 10.17 1s3hA1 TRP 51 HE3 -0.07 -0.08 -0.35 -0.04 7.59 7.05 1s3hA1 TRP 51 HZ2 -0.07 0.06 -0.11 -0.04 7.44 7.28 1s3hA1 TRP 51 HZ3 -0.16 -0.07 -0.24 -0.04 7.13 6.62 1s3hA1 TRP 51 HH2 -0.55 -0.01 -0.19 -0.04 7.19 6.40 1s3hA1 SER 52 H 0.20 0.20 0.16 -0.55 8.46 8.48 1s3hA1 SER 52 HA -0.28 0.29 0.60 -0.75 4.49 4.34 1s3hA1 SER 52 HB2 -0.19 0.04 -0.12 -0.04 3.95 3.64 1s3hA1 SER 52 HB3 -0.69 0.13 -0.26 -0.04 3.93 3.06 1s3hA1 VAL 53 H -0.16 0.71 0.20 -0.55 8.24 8.44 1s3hA1 VAL 53 HA -0.25 0.07 0.99 -0.75 4.13 4.19 1s3hA1 VAL 53 HB -0.18 0.07 0.07 -0.04 2.12 2.04 1s3hA1 VAL 53 HG13 -0.28 -0.02 -0.22 -0.04 0.97 0.41 1s3hA1 VAL 53 HG23 -0.16 -0.00 -0.22 -0.04 0.95 0.53 1s3hA1 GLU 54 H -0.17 0.43 0.14 -0.55 8.60 8.46 1s3hA1 GLU 54 HA -0.09 0.16 0.56 -0.75 4.29 4.17 1s3hA1 GLU 54 HB2 -0.10 0.02 -0.03 -0.04 2.09 1.93 1s3hA1 GLU 54 HB3 -0.14 -0.11 0.17 -0.04 1.99 1.87 1s3hA1 GLU 54 HG2 -0.07 -0.02 -0.21 -0.04 2.34 2.00 1s3hA1 GLU 54 HG3 -0.06 0.06 -0.22 -0.04 2.34 2.08 1s3hA1 CYS 55 H -0.02 0.50 0.39 -0.55 8.50 8.82 1s3hA1 CYS 55 HA -0.07 0.09 0.58 -0.75 4.58 4.43 1s3hA1 CYS 55 HB2 -0.52 0.00 0.09 -0.04 2.97 2.50 1s3hA1 CYS 55 HB3 -0.44 -0.03 -0.27 -0.04 2.97 2.19 1s3hA1 TRP 56 H 0.14 0.21 0.27 -0.55 7.97 8.04 1s3hA1 TRP 56 HA 0.04 0.18 0.68 -0.75 4.62 4.77 1s3hA1 TRP 56 HB2 0.00 0.06 -0.39 -0.04 3.23 2.86 1s3hA1 TRP 56 HB3 -0.04 -0.04 -0.12 -0.04 3.23 2.99 1s3hA1 TRP 56 HD1 0.03 0.19 0.07 -0.04 7.22 7.47 1s3hA1 TRP 56 HE1 -0.23 0.18 0.01 -0.04 10.20 10.11 1s3hA1 TRP 56 HE3 -0.03 -0.01 -0.14 -0.04 7.59 7.37 1s3hA1 TRP 56 HZ2 -1.15 -0.12 -0.30 -0.04 7.44 5.82 1s3hA1 TRP 56 HZ3 -0.14 0.02 -0.08 -0.04 7.13 6.89 1s3hA1 TRP 56 HH2 -1.81 -0.01 -0.09 -0.04 7.19 5.24 1s3hA1 GLY 57 H -0.98 0.11 0.10 -0.55 8.43 7.12 1s3hA1 GLY 57 HA2 -0.37 0.05 0.37 -0.51 4.01 3.55 1s3hA1 GLY 57 HA3 -0.05 0.09 0.53 -0.51 4.01 4.07 1s3hA1 GLY 58 H -0.04 0.46 0.29 -0.55 8.43 8.60 1s3hA1 GLY 58 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 1s3hA1 GLY 58 HA3 -0.04 0.03 0.56 -0.51 4.01 4.05 1s3hA1 THR 59 H -0.03 0.17 0.14 -0.55 8.28 8.02 1s3hA1 THR 59 HA 0.01 0.17 0.55 -0.75 4.39 4.37 1s3hA1 THR 59 HB 0.01 0.04 -0.00 -0.04 4.32 4.32 1s3hA1 THR 59 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 1s3hA1 THR 60 H -0.08 0.35 -0.31 -0.55 8.28 7.70 1s3hA1 THR 60 HA -0.01 0.16 0.30 -0.75 4.39 4.09 1s3hA1 THR 60 HB 0.01 0.06 0.01 -0.04 4.32 4.35 1s3hA1 THR 60 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 1s3hA1 TYR 61 H -0.13 0.15 -0.36 -0.55 8.29 7.40 1s3hA1 TYR 61 HA -0.35 0.03 0.40 -0.75 4.56 3.89 1s3hA1 TYR 61 HB2 -0.46 -0.06 0.06 -0.04 3.06 2.56 1s3hA1 TYR 61 HB3 -0.12 0.09 0.05 -0.04 2.98 2.96 1s3hA1 TYR 61 HD2 -0.53 0.01 -0.16 -0.04 7.15 6.43 1s3hA1 TYR 61 HE2 -0.00 0.03 -0.04 -0.04 6.85 6.79 1s3hA1 ASP 62 H -0.07 0.13 -0.19 -0.55 8.40 7.72 1s3hA1 ASP 62 HA -0.95 0.04 0.35 -0.75 4.63 3.31 1s3hA1 ASP 62 HB2 -0.04 0.04 0.11 -0.04 2.71 2.78 1s3hA1 ASP 62 HB3 -0.10 0.09 0.15 -0.04 2.70 2.79 1s3hA1 SER 63 H -0.12 0.58 -0.09 -0.55 8.46 8.29 1s3hA1 SER 63 HA -0.08 -0.00 0.28 -0.75 4.49 3.94 1s3hA1 SER 63 HB2 0.04 -0.02 0.09 -0.04 3.95 4.02 1s3hA1 SER 63 HB3 -0.01 -0.00 0.11 -0.04 3.93 3.99 1s3hA1 CYS 64 H -0.20 0.56 -0.29 -0.55 8.50 8.02 1s3hA1 CYS 64 HA -0.14 -0.03 0.38 -0.75 4.58 4.04 1s3hA1 CYS 64 HB2 -0.35 0.13 0.26 -0.04 2.97 2.96 1s3hA1 CYS 64 HB3 -0.32 0.25 -0.05 -0.04 2.97 2.81 1s3hA1 ILE 65 H -0.49 0.44 0.05 -0.55 8.25 7.70 1s3hA1 ILE 65 HA -0.98 0.05 0.41 -0.75 4.18 2.90 1s3hA1 ILE 65 HB -0.66 -0.05 -0.00 -0.04 1.89 1.14 1s3hA1 ILE 65 HG12 -0.59 0.19 0.19 -0.04 1.49 1.24 1s3hA1 ILE 65 HG13 -0.47 0.04 -0.18 -0.04 1.21 0.55 1s3hA1 ILE 65 HG23 -0.83 0.00 0.06 -0.04 0.93 0.12 1s3hA1 ILE 65 HD13 -0.45 -0.05 -0.05 -0.04 0.88 0.29 1s3hA1 ARG 66 H -0.43 0.62 -0.13 -0.55 8.46 7.97 1s3hA1 ARG 66 HA -0.29 0.08 0.56 -0.75 4.34 3.94 1s3hA1 ARG 66 HB2 -0.51 -0.09 0.04 -0.04 1.90 1.30 1s3hA1 ARG 66 HB3 -0.85 0.04 -0.00 -0.04 1.80 0.94 1s3hA1 ARG 66 HG2 -1.22 0.05 -0.19 -0.04 1.67 0.26 1s3hA1 ARG 66 HG3 -0.41 -0.04 0.01 -0.04 1.67 1.19 1s3hA1 ARG 66 HD2 -1.19 0.01 -0.11 -0.04 3.22 1.89 1s3hA1 ARG 66 HD3 -0.44 -0.01 -0.06 -0.04 3.22 2.67 1s3hA1 PHE 67 H -0.17 0.57 0.08 -0.55 8.34 8.27 1s3hA1 PHE 67 HA -0.02 0.27 1.05 -0.75 4.62 5.16 1s3hA1 PHE 67 HB2 -0.07 0.09 0.04 -0.04 3.15 3.17 1s3hA1 PHE 67 HB3 -0.02 -0.04 0.04 -0.04 3.06 3.00 1s3hA1 PHE 67 HD2 -0.03 0.07 -0.05 -0.04 7.28 7.22 1s3hA1 PHE 67 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 1s3hA1 PHE 67 HZ 0.01 -0.04 -0.06 -0.04 7.32 7.20 1s3hA1 LEU 68 H -0.03 0.34 0.16 -0.55 8.37 8.29 1s3hA1 LEU 68 HA 0.07 0.21 0.85 -0.75 4.35 4.73 1s3hA1 LEU 68 HB2 -0.04 -0.05 0.11 -0.04 1.64 1.62 1s3hA1 LEU 68 HB3 0.01 0.04 0.17 -0.04 1.64 1.83 1s3hA1 LEU 68 HG 0.04 0.13 -0.13 -0.04 1.64 1.64 1s3hA1 LEU 68 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.70 1s3hA1 LEU 68 HD23 0.05 0.04 -0.23 -0.04 0.89 0.71 1s3hA1 ASN 69 H -0.04 0.14 -0.11 -0.55 8.53 7.98 1s3hA1 ASN 69 HA 0.20 0.04 0.23 -0.75 4.76 4.47 1s3hA1 ASN 69 HB2 0.01 -0.02 -0.23 -0.04 2.88 2.59 1s3hA1 ASN 69 HB3 -0.30 0.21 -0.00 -0.04 2.79 2.65 1s3hA1 ASN 69 HD21 0.01 0.01 -0.21 -0.04 7.03 6.80 1s3hA1 ASN 69 HD22 -0.34 0.68 -0.08 -0.04 7.74 7.96 1s3hA1 GLU 70 H -0.16 0.53 -0.17 -0.55 8.60 8.25 1s3hA1 GLU 70 HA 0.08 0.18 0.80 -0.75 4.29 4.60 1s3hA1 GLU 70 HB2 -0.03 0.10 -0.09 -0.04 2.09 2.02 1s3hA1 GLU 70 HB3 -0.09 -0.04 -0.02 -0.04 1.99 1.80 1s3hA1 GLU 70 HG2 -0.04 -0.05 -0.40 -0.04 2.34 1.81 1s3hA1 GLU 70 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1s3hA1 ASP 71 H 0.14 0.20 0.07 -0.55 8.40 8.26 1s3hA1 ASP 71 HA 0.07 0.22 0.62 -0.75 4.63 4.79 1s3hA1 ASP 71 HB2 0.39 0.17 0.05 -0.04 2.71 3.27 1s3hA1 ASP 71 HB3 0.20 -0.11 0.18 -0.04 2.70 2.92 1s3hA1 PRO 72 HA -0.04 0.11 0.32 -0.51 4.44 4.32 1s3hA1 PRO 72 HB2 -0.89 -0.00 0.03 -0.04 2.28 1.39 1s3hA1 PRO 72 HB3 -0.69 -0.01 0.07 -0.04 2.02 1.35 1s3hA1 PRO 72 HG2 -1.79 0.04 0.12 -0.04 2.03 0.35 1s3hA1 PRO 72 HG3 -0.70 0.19 0.20 -0.04 2.03 1.69 1s3hA1 PRO 72 HD2 -0.16 0.00 0.16 -0.04 3.68 3.65 1s3hA1 PRO 72 HD3 -0.40 0.37 0.35 -0.04 3.65 3.92 1s3hA1 TRP 73 H 0.13 0.13 -0.26 -0.55 7.97 7.41 1s3hA1 TRP 73 HA 0.09 0.10 0.36 -0.75 4.62 4.42 1s3hA1 TRP 73 HB2 0.10 -0.02 0.01 -0.04 3.23 3.27 1s3hA1 TRP 73 HB3 0.04 0.09 -0.01 -0.04 3.23 3.31 1s3hA1 TRP 73 HD1 0.20 0.02 -0.05 -0.04 7.22 7.34 1s3hA1 TRP 73 HE1 0.54 0.09 -0.01 -0.04 10.20 10.78 1s3hA1 TRP 73 HE3 -0.08 0.08 -0.04 -0.04 7.59 7.51 1s3hA1 TRP 73 HZ2 0.25 -0.01 -0.05 -0.04 7.44 7.59 1s3hA1 TRP 73 HZ3 -0.14 0.15 -0.52 -0.04 7.13 6.58 1s3hA1 TRP 73 HH2 -0.41 0.12 -0.06 -0.04 7.19 6.80 1s3hA1 GLU 74 H 0.20 0.15 -0.23 -0.55 8.60 8.18 1s3hA1 GLU 74 HA 0.06 0.08 0.42 -0.75 4.29 4.10 1s3hA1 GLU 74 HB2 0.10 -0.05 0.12 -0.04 2.09 2.23 1s3hA1 GLU 74 HB3 0.05 0.07 0.12 -0.04 1.99 2.19 1s3hA1 GLU 74 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1s3hA1 GLU 74 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1s3hA1 ARG 75 H 0.02 0.41 -0.21 -0.55 8.46 8.13 1s3hA1 ARG 75 HA -0.24 0.00 0.44 -0.75 4.34 3.78 1s3hA1 ARG 75 HB2 -0.06 -0.04 0.04 -0.04 1.90 1.79 1s3hA1 ARG 75 HB3 0.11 0.14 0.14 -0.04 1.80 2.15 1s3hA1 ARG 75 HG2 -0.12 0.05 -0.20 -0.04 1.67 1.35 1s3hA1 ARG 75 HG3 -0.51 -0.07 0.06 -0.04 1.67 1.11 1s3hA1 ARG 75 HD2 0.21 -0.05 -0.02 -0.04 3.22 3.32 1s3hA1 ARG 75 HD3 0.30 0.08 0.00 -0.04 3.22 3.57 1s3hA1 LEU 76 H -0.10 0.45 -0.14 -0.55 8.37 8.02 1s3hA1 LEU 76 HA -0.32 0.01 0.42 -0.75 4.35 3.71 1s3hA1 LEU 76 HB2 -1.89 -0.11 0.05 -0.04 1.64 -0.35 1s3hA1 LEU 76 HB3 -0.51 0.08 0.17 -0.04 1.64 1.33 1s3hA1 LEU 76 HG -0.38 0.25 -0.22 -0.04 1.64 1.24 1s3hA1 LEU 76 HD13 -0.50 -0.04 -0.09 -0.04 0.93 0.26 1s3hA1 LEU 76 HD23 -1.36 -0.02 -0.07 -0.04 0.89 -0.60 1s3hA1 ARG 77 H -0.08 0.39 -0.17 -0.55 8.46 8.05 1s3hA1 ARG 77 HA -0.07 0.23 0.51 -0.75 4.34 4.26 1s3hA1 ARG 77 HB2 -0.01 0.01 0.18 -0.04 1.90 2.04 1s3hA1 ARG 77 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.72 1s3hA1 ARG 77 HG2 -0.02 0.10 0.08 -0.04 1.67 1.79 1s3hA1 ARG 77 HG3 0.02 0.02 0.06 -0.04 1.67 1.74 1s3hA1 ARG 77 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 1s3hA1 ARG 77 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1s3hA1 THR 78 H -0.13 0.47 -0.11 -0.55 8.28 7.96 1s3hA1 THR 78 HA -0.05 0.07 0.48 -0.75 4.39 4.13 1s3hA1 THR 78 HB -0.30 0.04 0.15 -0.04 4.32 4.17 1s3hA1 THR 78 HG23 -0.06 -0.03 -0.03 -0.04 1.22 1.06 1s3hA1 PHE 79 H -0.16 0.54 -0.11 -0.55 8.34 8.05 1s3hA1 PHE 79 HA -0.03 -0.06 0.38 -0.75 4.62 4.15 1s3hA1 PHE 79 HB2 -0.09 0.15 0.15 -0.04 3.15 3.31 1s3hA1 PHE 79 HB3 -0.06 -0.02 -0.04 -0.04 3.06 2.90 1s3hA1 PHE 79 HD2 0.01 0.00 -0.02 -0.04 7.28 7.22 1s3hA1 PHE 79 HE2 0.07 0.01 -0.02 -0.04 7.38 7.40 1s3hA1 PHE 79 HZ 0.07 -0.02 -0.01 -0.04 7.32 7.31 1s3hA1 ARG 80 H 0.02 0.48 -0.25 -0.55 8.46 8.16 1s3hA1 ARG 80 HA -0.02 0.05 0.26 -0.75 4.34 3.87 1s3hA1 ARG 80 HB2 -0.07 0.09 0.19 -0.04 1.90 2.08 1s3hA1 ARG 80 HB3 -0.04 0.06 0.15 -0.04 1.80 1.93 1s3hA1 ARG 80 HG2 -0.04 0.02 -0.05 -0.04 1.67 1.55 1s3hA1 ARG 80 HG3 -0.03 -0.05 -0.18 -0.04 1.67 1.37 1s3hA1 ARG 80 HD2 -0.06 0.05 0.15 -0.04 3.22 3.32 1s3hA1 ARG 80 HD3 -0.04 -0.03 0.05 -0.04 3.22 3.16 1s3hA1 LYS 81 H 0.01 0.24 -0.58 -0.55 8.42 7.54 1s3hA1 LYS 81 HA -0.01 0.08 0.51 -0.75 4.32 4.14 1s3hA1 LYS 81 HB2 -0.01 0.05 0.10 -0.04 1.87 1.97 1s3hA1 LYS 81 HB3 -0.00 0.02 0.19 -0.04 1.79 1.95 1s3hA1 LYS 81 HG2 -0.00 -0.03 -0.14 -0.04 1.46 1.25 1s3hA1 LYS 81 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 1s3hA1 LYS 81 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.58 1s3hA1 LYS 81 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 1s3hA1 LYS 81 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.86 1s3hA1 LYS 81 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 1s3hA1 LEU 82 H 0.05 0.70 0.10 -0.55 8.37 8.68 1s3hA1 LEU 82 HA 0.02 0.03 0.54 -0.75 4.35 4.19 1s3hA1 LEU 82 HB2 0.13 0.01 0.08 -0.04 1.64 1.82 1s3hA1 LEU 82 HB3 0.06 -0.15 0.04 -0.04 1.64 1.55 1s3hA1 LEU 82 HG 0.03 0.16 0.06 -0.04 1.64 1.84 1s3hA1 LEU 82 HD13 0.06 -0.02 0.01 -0.04 0.93 0.93 1s3hA1 LEU 82 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1s3hA1 MET 83 H 0.04 0.74 -0.27 -0.55 8.47 8.43 1s3hA1 MET 83 HA -0.00 0.12 0.88 -0.75 4.52 4.77 1s3hA1 MET 83 HB2 -0.03 0.11 0.10 -0.04 2.15 2.29 1s3hA1 MET 83 HB3 -0.04 -0.11 0.08 -0.04 2.03 1.92 1s3hA1 MET 83 HG2 -0.01 0.23 -0.10 -0.04 2.63 2.71 1s3hA1 MET 83 HG3 0.04 -0.08 -0.25 -0.04 2.56 2.22 1s3hA1 MET 83 HE3 -0.42 0.02 -0.06 -0.04 2.10 1.60 1s3hA1 PRO 84 HA -0.02 0.25 0.47 -0.51 4.44 4.63 1s3hA1 PRO 84 HB2 -0.02 -0.04 0.00 -0.04 2.28 2.19 1s3hA1 PRO 84 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 1s3hA1 PRO 84 HG2 -0.01 -0.10 0.04 -0.04 2.03 1.92 1s3hA1 PRO 84 HG3 -0.01 0.01 0.03 -0.04 2.03 2.02 1s3hA1 PRO 84 HD2 -0.00 0.15 -0.12 -0.04 3.68 3.67 1s3hA1 PRO 84 HD3 0.00 0.35 -0.48 -0.04 3.65 3.48 1s3hA1 ASN 85 H -0.02 0.06 -0.17 -0.55 8.53 7.85 1s3hA1 ASN 85 HA -0.04 0.17 0.62 -0.75 4.76 4.76 1s3hA1 ASN 85 HB2 -0.03 0.05 0.01 -0.04 2.88 2.87 1s3hA1 ASN 85 HB3 -0.03 -0.01 0.13 -0.04 2.79 2.83 1s3hA1 ASN 85 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 1s3hA1 ASN 85 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.68 1s3hA1 SER 86 H -0.05 0.31 -0.37 -0.55 8.46 7.80 1s3hA1 SER 86 HA -0.09 0.18 0.64 -0.75 4.49 4.46 1s3hA1 SER 86 HB2 -0.08 0.10 -0.06 -0.04 3.95 3.88 1s3hA1 SER 86 HB3 -0.09 -0.08 -0.11 -0.04 3.93 3.61 1s3hA1 ARG 87 H -0.22 0.19 0.10 -0.55 8.46 7.97 1s3hA1 ARG 87 HA -0.20 0.19 0.74 -0.75 4.34 4.32 1s3hA1 ARG 87 HB2 -0.54 -0.04 0.33 -0.04 1.90 1.61 1s3hA1 ARG 87 HB3 -0.44 -0.04 0.02 -0.04 1.80 1.30 1s3hA1 ARG 87 HG2 -0.31 0.03 0.04 -0.04 1.67 1.39 1s3hA1 ARG 87 HG3 -0.44 0.07 0.12 -0.04 1.67 1.38 1s3hA1 ARG 87 HD2 -1.61 0.11 0.06 -0.04 3.22 1.73 1s3hA1 ARG 87 HD3 -0.70 -0.08 -0.02 -0.04 3.22 2.38 1s3hA1 LEU 88 H -0.15 0.31 0.19 -0.55 8.37 8.18 1s3hA1 LEU 88 HA -0.15 0.14 0.69 -0.75 4.35 4.27 1s3hA1 LEU 88 HB2 -0.15 -0.09 0.12 -0.04 1.64 1.49 1s3hA1 LEU 88 HB3 -0.12 -0.06 0.03 -0.04 1.64 1.45 1s3hA1 LEU 88 HG -0.10 0.21 0.05 -0.04 1.64 1.75 1s3hA1 LEU 88 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.67 1s3hA1 LEU 88 HD23 -0.11 -0.01 -0.20 -0.04 0.89 0.53 1s3hA1 GLN 89 H -0.12 0.50 0.30 -0.55 8.47 8.61 1s3hA1 GLN 89 HA -0.13 0.40 0.99 -0.75 4.36 4.87 1s3hA1 GLN 89 HB2 -0.08 0.04 -0.31 -0.04 2.15 1.75 1s3hA1 GLN 89 HB3 -0.07 -0.14 -0.26 -0.04 2.02 1.51 1s3hA1 GLN 89 HG2 -0.03 -0.05 -0.20 -0.04 2.40 2.08 1s3hA1 GLN 89 HG3 -0.01 0.13 -0.05 -0.04 2.39 2.42 1s3hA1 GLN 89 HE21 0.05 -0.01 -0.22 -0.04 6.97 6.75 1s3hA1 GLN 89 HE22 -0.02 -0.03 -0.21 -0.04 7.69 7.39 1s3hA1 MET 90 H -0.07 0.55 0.33 -0.55 8.47 8.73 1s3hA1 MET 90 HA 0.05 0.17 0.75 -0.75 4.52 4.73 1s3hA1 MET 90 HB2 0.21 -0.05 -0.32 -0.04 2.15 1.94 1s3hA1 MET 90 HB3 0.17 0.03 -0.31 -0.04 2.03 1.88 1s3hA1 MET 90 HG2 -0.27 0.11 -0.15 -0.04 2.63 2.28 1s3hA1 MET 90 HG3 0.12 -0.07 -0.50 -0.04 2.56 2.07 1s3hA1 MET 90 HE3 0.30 -0.02 -0.23 -0.04 2.10 2.10 1s3hA1 LEU 91 H 0.03 0.29 0.15 -0.55 8.37 8.31 1s3hA1 LEU 91 HA 0.07 0.31 0.87 -0.75 4.35 4.85 1s3hA1 LEU 91 HB2 -0.09 0.01 -0.03 -0.04 1.64 1.49 1s3hA1 LEU 91 HB3 -0.01 -0.11 0.12 -0.04 1.64 1.59 1s3hA1 LEU 91 HG 0.19 0.03 -0.24 -0.04 1.64 1.58 1s3hA1 LEU 91 HD13 -0.36 0.03 -0.08 -0.04 0.93 0.48 1s3hA1 LEU 91 HD23 -0.19 -0.03 -0.07 -0.04 0.89 0.56 1s3hA1 LEU 92 H 0.22 0.82 0.21 -0.55 8.37 9.07 1s3hA1 LEU 92 HA 0.04 0.10 0.78 -0.75 4.35 4.52 1s3hA1 LEU 92 HB2 0.26 -0.01 -0.26 -0.04 1.64 1.59 1s3hA1 LEU 92 HB3 0.20 0.02 -0.07 -0.04 1.64 1.76 1s3hA1 LEU 92 HG -0.04 0.00 -0.24 -0.04 1.64 1.32 1s3hA1 LEU 92 HD13 -0.17 0.00 -0.12 -0.04 0.93 0.60 1s3hA1 LEU 92 HD23 0.24 0.01 -0.13 -0.04 0.89 0.97 1s3hA1 ARG 93 H -0.11 0.45 0.04 -0.55 8.46 8.28 1s3hA1 ARG 93 HA -0.87 0.15 0.64 -0.75 4.34 3.51 1s3hA1 ARG 93 HB2 -0.30 -0.05 0.03 -0.04 1.90 1.53 1s3hA1 ARG 93 HB3 -0.29 0.24 0.16 -0.04 1.80 1.87 1s3hA1 ARG 93 HG2 -0.48 -0.08 0.06 -0.04 1.67 1.13 1s3hA1 ARG 93 HG3 -1.36 0.01 -0.06 -0.04 1.67 0.22 1s3hA1 ARG 93 HD2 -0.27 -0.10 0.02 -0.04 3.22 2.83 1s3hA1 ARG 93 HD3 -0.09 -0.01 -0.06 -0.04 3.22 3.03 1s3hA1 GLY 94 H -0.16 0.26 0.16 -0.55 8.43 8.14 1s3hA1 GLY 94 HA2 -0.09 0.01 0.37 -0.51 4.01 3.79 1s3hA1 GLY 94 HA3 -0.18 0.06 0.38 -0.51 4.01 3.77 1s3hA1 GLN 95 H -0.21 0.30 0.32 -0.55 8.47 8.33 1s3hA1 GLN 95 HA -0.07 0.03 0.50 -0.75 4.36 4.06 1s3hA1 GLN 95 HB2 -0.13 0.10 0.30 -0.04 2.15 2.38 1s3hA1 GLN 95 HB3 -0.54 0.01 0.13 -0.04 2.02 1.58 1s3hA1 GLN 95 HG2 0.06 -0.08 0.10 -0.04 2.40 2.44 1s3hA1 GLN 95 HG3 -0.01 -0.08 0.26 -0.04 2.39 2.52 1s3hA1 GLN 95 HE21 0.10 -0.15 -0.01 -0.04 6.97 6.87 1s3hA1 GLN 95 HE22 0.08 0.69 0.10 -0.04 7.69 8.52 1s3hA1 ASN 96 H -0.29 0.38 -0.18 -0.55 8.53 7.90 1s3hA1 ASN 96 HA -0.11 0.29 0.58 -0.75 4.76 4.76 1s3hA1 ASN 96 HB2 -0.30 0.15 0.11 -0.04 2.88 2.80 1s3hA1 ASN 96 HB3 -0.19 0.04 -0.12 -0.04 2.79 2.47 1s3hA1 ASN 96 HD21 -0.15 -0.03 -0.35 -0.04 7.03 6.46 1s3hA1 ASN 96 HD22 -0.16 0.12 -0.33 -0.04 7.74 7.33 1s3hA1 LEU 97 H -0.19 0.40 -0.53 -0.55 8.37 7.50 1s3hA1 LEU 97 HA -0.32 -0.01 0.15 -0.75 4.35 3.42 1s3hA1 LEU 97 HB2 -0.45 0.12 -0.07 -0.04 1.64 1.21 1s3hA1 LEU 97 HB3 -0.86 -0.10 0.12 -0.04 1.64 0.76 1s3hA1 LEU 97 HG -0.17 0.10 -0.29 -0.04 1.64 1.24 1s3hA1 LEU 97 HD13 -0.45 -0.01 -0.22 -0.04 0.93 0.21 1s3hA1 LEU 97 HD23 -0.22 -0.02 -0.04 -0.04 0.89 0.56 1s3hA1 LEU 98 H -0.58 0.11 0.16 -0.55 8.37 7.51 1s3hA1 LEU 98 HA -0.18 0.16 0.89 -0.75 4.35 4.47 1s3hA1 LEU 98 HB2 -0.46 0.00 0.09 -0.04 1.64 1.23 1s3hA1 LEU 98 HB3 -0.17 0.05 0.23 -0.04 1.64 1.71 1s3hA1 LEU 98 HG -0.55 -0.04 -0.03 -0.04 1.64 0.97 1s3hA1 LEU 98 HD13 -0.36 -0.01 0.03 -0.04 0.93 0.55 1s3hA1 LEU 98 HD23 -0.12 0.04 0.07 -0.04 0.89 0.84 1s3hA1 GLY 99 H -0.22 0.54 -0.03 -0.55 8.43 8.18 1s3hA1 GLY 99 HA2 -0.42 0.16 0.64 -0.51 4.01 3.87 1s3hA1 GLY 99 HA3 -0.02 -0.00 0.42 -0.51 4.01 3.90 1s3hA1 TYR 100 H -0.12 0.20 0.23 -0.55 8.29 8.05 1s3hA1 TYR 100 HA -0.10 0.13 0.72 -0.75 4.56 4.57 1s3hA1 TYR 100 HB2 -0.07 -0.05 0.17 -0.04 3.06 3.07 1s3hA1 TYR 100 HB3 -0.13 0.03 0.10 -0.04 2.98 2.94 1s3hA1 TYR 100 HD2 -0.13 0.09 0.07 -0.04 7.15 7.14 1s3hA1 TYR 100 HE2 -0.07 0.10 -0.00 -0.04 6.85 6.84 1s3hA1 ARG 101 H -0.53 0.22 -0.00 -0.55 8.46 7.60 1s3hA1 ARG 101 HA -0.20 0.09 0.52 -0.75 4.34 4.00 1s3hA1 ARG 101 HB2 -0.31 -0.05 0.16 -0.04 1.90 1.67 1s3hA1 ARG 101 HB3 -0.49 0.07 -0.14 -0.04 1.80 1.20 1s3hA1 ARG 101 HG2 -1.69 -0.13 -0.10 -0.04 1.67 -0.30 1s3hA1 ARG 101 HG3 -1.16 0.24 -0.34 -0.04 1.67 0.38 1s3hA1 ARG 101 HD2 -0.33 0.03 -0.01 -0.04 3.22 2.87 1s3hA1 ARG 101 HD3 -0.34 -0.03 -0.05 -0.04 3.22 2.77 1s3hA1 HIS 102 H 0.01 0.12 0.12 -0.55 8.41 8.11 1s3hA1 HIS 102 HA -0.13 0.13 0.38 -0.75 4.63 4.26 1s3hA1 HIS 102 HB2 -0.09 0.03 0.05 -0.04 3.26 3.21 1s3hA1 HIS 102 HB3 -0.06 -0.01 -0.04 -0.04 3.20 3.04 1s3hA1 HIS 102 HD2 -0.03 -0.14 -0.01 -0.04 6.97 6.75 1s3hA1 HIS 102 HE1 -0.03 0.04 0.05 -0.04 7.75 7.77 1s3hA1 TYR 103 H 0.11 0.45 0.29 -0.55 8.29 8.59 1s3hA1 TYR 103 HA -0.01 0.20 0.91 -0.75 4.56 4.91 1s3hA1 TYR 103 HB2 -0.03 -0.00 0.01 -0.04 3.06 3.00 1s3hA1 TYR 103 HB3 0.03 -0.12 0.05 -0.04 2.98 2.89 1s3hA1 TYR 103 HD2 -0.09 0.03 -0.03 -0.04 7.15 7.02 1s3hA1 TYR 103 HE2 -0.20 0.12 -0.00 -0.04 6.85 6.73 1s3hA1 ASN 104 H 0.16 0.15 0.11 -0.55 8.53 8.40 1s3hA1 ASN 104 HA 0.06 0.19 0.43 -0.75 4.76 4.69 1s3hA1 ASN 104 HB2 0.08 0.36 -0.08 -0.04 2.88 3.20 1s3hA1 ASN 104 HB3 0.13 -0.21 0.09 -0.04 2.79 2.76 1s3hA1 ASN 104 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.91 1s3hA1 ASN 104 HD22 0.04 0.42 -0.47 -0.04 7.74 7.69 1s3hA1 ASP 105 H 0.01 0.29 0.17 -0.55 8.40 8.32 1s3hA1 ASP 105 HA 0.15 0.07 0.34 -0.75 4.63 4.44 1s3hA1 ASP 105 HB2 -0.11 0.02 0.11 -0.04 2.71 2.68 1s3hA1 ASP 105 HB3 -0.33 0.02 0.02 -0.04 2.70 2.37 1s3hA1 GLU 106 H 0.06 0.11 -0.31 -0.55 8.60 7.92 1s3hA1 GLU 106 HA 0.03 0.10 0.30 -0.75 4.29 3.96 1s3hA1 GLU 106 HB2 -0.00 0.04 0.08 -0.04 2.09 2.16 1s3hA1 GLU 106 HB3 0.04 0.08 0.10 -0.04 1.99 2.17 1s3hA1 GLU 106 HG2 0.12 0.04 0.03 -0.04 2.34 2.49 1s3hA1 GLU 106 HG3 0.20 0.03 -0.07 -0.04 2.34 2.46 1s3hA1 VAL 107 H 0.13 0.51 -0.29 -0.55 8.24 8.05 1s3hA1 VAL 107 HA 0.13 0.04 0.48 -0.75 4.13 4.02 1s3hA1 VAL 107 HB 0.12 0.12 -0.03 -0.04 2.12 2.29 1s3hA1 VAL 107 HG13 0.06 0.00 -0.08 -0.04 0.97 0.91 1s3hA1 VAL 107 HG23 0.31 -0.01 0.00 -0.04 0.95 1.21 1s3hA1 VAL 108 H 0.10 0.30 -0.19 -0.55 8.24 7.91 1s3hA1 VAL 108 HA 0.06 0.01 0.33 -0.75 4.13 3.78 1s3hA1 VAL 108 HB 0.17 0.13 0.13 -0.04 2.12 2.51 1s3hA1 VAL 108 HG13 -0.05 -0.02 -0.25 -0.04 0.97 0.61 1s3hA1 VAL 108 HG23 0.05 0.01 -0.04 -0.04 0.95 0.94 1s3hA1 ASP 109 H 0.06 0.55 -0.09 -0.55 8.40 8.37 1s3hA1 ASP 109 HA -0.09 0.03 0.29 -0.75 4.63 4.11 1s3hA1 ASP 109 HB2 -0.05 0.06 0.11 -0.04 2.71 2.79 1s3hA1 ASP 109 HB3 -0.06 0.02 -0.01 -0.04 2.70 2.61 1s3hA1 ARG 110 H -0.12 0.36 -0.28 -0.55 8.46 7.87 1s3hA1 ARG 110 HA -0.17 0.03 0.35 -0.75 4.34 3.80 1s3hA1 ARG 110 HB2 -0.32 0.09 0.14 -0.04 1.90 1.76 1s3hA1 ARG 110 HB3 -0.39 -0.08 -0.03 -0.04 1.80 1.26 1s3hA1 ARG 110 HG2 -0.54 -0.01 0.02 -0.04 1.67 1.10 1s3hA1 ARG 110 HG3 -0.53 0.12 0.09 -0.04 1.67 1.32 1s3hA1 ARG 110 HD2 -2.37 -0.02 0.00 -0.04 3.22 0.79 1s3hA1 ARG 110 HD3 -2.27 -0.04 -0.01 -0.04 3.22 0.85 1s3hA1 PHE 111 H 0.18 0.63 -0.06 -0.55 8.34 8.53 1s3hA1 PHE 111 HA 0.29 -0.05 0.30 -0.75 4.62 4.41 1s3hA1 PHE 111 HB2 0.10 0.02 0.07 -0.04 3.15 3.30 1s3hA1 PHE 111 HB3 0.07 0.07 0.10 -0.04 3.06 3.26 1s3hA1 PHE 111 HD2 0.24 0.04 -0.22 -0.04 7.28 7.29 1s3hA1 PHE 111 HE2 0.16 0.00 -0.10 -0.04 7.38 7.40 1s3hA1 PHE 111 HZ -0.15 -0.04 -0.06 -0.04 7.32 7.03 1s3hA1 VAL 112 H 0.19 0.67 -0.14 -0.55 8.24 8.41 1s3hA1 VAL 112 HA 0.21 -0.03 0.35 -0.75 4.13 3.90 1s3hA1 VAL 112 HB -0.08 0.10 0.05 -0.04 2.12 2.16 1s3hA1 VAL 112 HG13 -0.47 -0.01 -0.35 -0.04 0.97 0.10 1s3hA1 VAL 112 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.87 1s3hA1 ASP 113 H -0.02 0.63 -0.08 -0.55 8.40 8.38 1s3hA1 ASP 113 HA -0.03 0.05 0.33 -0.75 4.63 4.22 1s3hA1 ASP 113 HB2 -0.07 0.35 0.21 -0.04 2.71 3.15 1s3hA1 ASP 113 HB3 -0.08 -0.03 0.15 -0.04 2.70 2.70 1s3hA1 LYS 114 H -0.03 0.72 -0.09 -0.55 8.42 8.47 1s3hA1 LYS 114 HA -0.06 0.02 0.41 -0.75 4.32 3.93 1s3hA1 LYS 114 HB2 -0.12 0.11 0.06 -0.04 1.87 1.88 1s3hA1 LYS 114 HB3 -0.56 -0.08 -0.03 -0.04 1.79 1.07 1s3hA1 LYS 114 HG2 -0.15 0.11 0.02 -0.04 1.46 1.40 1s3hA1 LYS 114 HG3 -0.31 -0.17 -0.08 -0.04 1.46 0.86 1s3hA1 LYS 114 HD2 -0.29 -0.05 0.01 -0.04 1.69 1.32 1s3hA1 LYS 114 HD3 -0.14 0.10 -0.01 -0.04 1.68 1.58 1s3hA1 LYS 114 HE2 -0.12 0.04 -0.01 -0.04 2.99 2.87 1s3hA1 LYS 114 HE3 -0.14 -0.24 0.04 -0.04 2.99 2.61 1s3hA1 SER 115 H 0.16 0.55 -0.21 -0.55 8.46 8.40 1s3hA1 SER 115 HA 0.15 -0.05 0.38 -0.75 4.49 4.22 1s3hA1 SER 115 HB2 0.56 0.16 0.14 -0.04 3.95 4.78 1s3hA1 SER 115 HB3 0.28 -0.11 -0.07 -0.04 3.93 4.00 1s3hA1 ALA 116 H 0.24 0.71 -0.05 -0.55 8.40 8.75 1s3hA1 ALA 116 HA 0.21 0.22 0.39 -0.75 4.34 4.42 1s3hA1 ALA 116 HB3 0.11 0.03 0.07 -0.04 1.41 1.58 1s3hA1 GLU 117 H 0.05 0.62 -0.05 -0.55 8.60 8.67 1s3hA1 GLU 117 HA 0.00 0.04 0.36 -0.75 4.29 3.95 1s3hA1 GLU 117 HB2 -0.02 0.06 0.11 -0.04 2.09 2.20 1s3hA1 GLU 117 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.02 1s3hA1 GLU 117 HG2 -0.03 -0.00 -0.08 -0.04 2.34 2.19 1s3hA1 GLU 117 HG3 -0.02 0.01 0.07 -0.04 2.34 2.35 1s3hA1 ASN 118 H 0.04 0.41 -0.46 -0.55 8.53 7.98 1s3hA1 ASN 118 HA -0.01 0.10 0.73 -0.75 4.76 4.82 1s3hA1 ASN 118 HB2 0.09 0.09 0.12 -0.04 2.88 3.14 1s3hA1 ASN 118 HB3 -0.02 -0.09 0.10 -0.04 2.79 2.74 1s3hA1 ASN 118 HD21 -0.14 -0.18 -0.03 -0.04 7.03 6.64 1s3hA1 ASN 118 HD22 0.15 0.18 -0.04 -0.04 7.74 7.99 1s3hA1 GLY 119 H -0.02 0.56 -0.46 -0.55 8.43 7.97 1s3hA1 GLY 119 HA2 -0.04 0.04 0.25 -0.51 4.01 3.74 1s3hA1 GLY 119 HA3 -0.08 0.14 0.90 -0.51 4.01 4.46 1s3hA1 MET 120 H -0.09 0.55 0.02 -0.55 8.47 8.40 1s3hA1 MET 120 HA -0.20 -0.06 0.35 -0.75 4.52 3.85 1s3hA1 MET 120 HB2 -0.29 -0.03 -0.12 -0.04 2.15 1.67 1s3hA1 MET 120 HB3 -0.14 -0.02 -0.37 -0.04 2.03 1.46 1s3hA1 MET 120 HG2 -0.72 -0.12 -0.28 -0.04 2.63 1.47 1s3hA1 MET 120 HG3 -1.19 0.03 -0.49 -0.04 2.56 0.88 1s3hA1 MET 120 HE3 -0.09 0.00 -0.25 -0.04 2.10 1.71 1s3hA1 ASP 121 H -0.18 0.14 0.21 -0.55 8.40 8.02 1s3hA1 ASP 121 HA 0.03 0.26 0.93 -0.75 4.63 5.09 1s3hA1 ASP 121 HB2 -0.15 -0.02 0.21 -0.04 2.71 2.71 1s3hA1 ASP 121 HB3 -0.07 -0.02 0.08 -0.04 2.70 2.65 1s3hA1 VAL 122 H -0.18 0.59 0.31 -0.55 8.24 8.42 1s3hA1 VAL 122 HA 0.15 0.27 1.03 -0.75 4.13 4.82 1s3hA1 VAL 122 HB -0.12 -0.06 0.06 -0.04 2.12 1.96 1s3hA1 VAL 122 HG13 0.04 -0.02 -0.29 -0.04 0.97 0.65 1s3hA1 VAL 122 HG23 -0.30 0.01 -0.19 -0.04 0.95 0.43 1s3hA1 PHE 123 H 0.43 0.76 0.19 -0.55 8.34 9.17 1s3hA1 PHE 123 HA 0.12 0.05 0.79 -0.75 4.62 4.82 1s3hA1 PHE 123 HB2 0.11 0.09 0.12 -0.04 3.15 3.42 1s3hA1 PHE 123 HB3 0.12 -0.08 -0.14 -0.04 3.06 2.91 1s3hA1 PHE 123 HD2 0.15 0.04 -0.23 -0.04 7.28 7.20 1s3hA1 PHE 123 HE2 0.15 0.08 -0.22 -0.04 7.38 7.35 1s3hA1 PHE 123 HZ 0.07 0.01 -0.22 -0.04 7.32 7.14 1s3hA1 ARG 124 H 0.12 0.58 0.20 -0.55 8.46 8.81 1s3hA1 ARG 124 HA 0.15 0.26 0.86 -0.75 4.34 4.86 1s3hA1 ARG 124 HB2 0.05 -0.02 -0.01 -0.04 1.90 1.88 1s3hA1 ARG 124 HB3 0.04 0.04 0.29 -0.04 1.80 2.13 1s3hA1 ARG 124 HG2 0.04 -0.09 -0.25 -0.04 1.67 1.33 1s3hA1 ARG 124 HG3 0.05 0.13 -0.16 -0.04 1.67 1.65 1s3hA1 ARG 124 HD2 -0.16 -0.08 -0.12 -0.04 3.22 2.82 1s3hA1 ARG 124 HD3 -0.15 -0.02 -0.17 -0.04 3.22 2.84 1s3hA1 VAL 125 H 0.16 0.52 0.23 -0.55 8.24 8.60 1s3hA1 VAL 125 HA 0.16 0.26 0.79 -0.75 4.13 4.59 1s3hA1 VAL 125 HB 0.09 0.05 0.10 -0.04 2.12 2.32 1s3hA1 VAL 125 HG13 0.01 -0.03 0.02 -0.04 0.97 0.93 1s3hA1 VAL 125 HG23 0.12 0.02 -0.17 -0.04 0.95 0.88 1s3hA1 PHE 126 H 0.04 0.34 0.47 -0.55 8.34 8.64 1s3hA1 PHE 126 HA 0.02 0.19 0.79 -0.75 4.62 4.86 1s3hA1 PHE 126 HB2 0.01 0.00 -0.03 -0.04 3.15 3.10 1s3hA1 PHE 126 HB3 0.00 0.07 -0.37 -0.04 3.06 2.72 1s3hA1 PHE 126 HD2 -0.01 0.10 -0.28 -0.04 7.28 7.05 1s3hA1 PHE 126 HE2 -0.03 -0.01 -0.24 -0.04 7.38 7.06 1s3hA1 PHE 126 HZ -0.04 0.03 -0.11 -0.04 7.32 7.16 1s3hA1 ASP 127 H 0.15 0.35 0.12 -0.55 8.40 8.48 1s3hA1 ASP 127 HA -0.38 0.15 0.73 -0.75 4.63 4.37 1s3hA1 ASP 127 HB2 -0.10 0.06 -0.21 -0.04 2.71 2.42 1s3hA1 ASP 127 HB3 0.00 -0.01 0.01 -0.04 2.70 2.65 1s3hA1 ALA 128 H -0.14 0.22 0.13 -0.55 8.40 8.06 1s3hA1 ALA 128 HA 0.17 0.07 0.34 -0.75 4.34 4.16 1s3hA1 ALA 128 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1s3hA1 MET 129 H 0.02 0.00 -0.15 -0.55 8.47 7.79 1s3hA1 MET 129 HA 0.07 0.17 0.54 -0.75 4.52 4.55 1s3hA1 MET 129 HB2 0.05 -0.17 -0.02 -0.04 2.15 1.97 1s3hA1 MET 129 HB3 0.06 0.31 0.01 -0.04 2.03 2.36 1s3hA1 MET 129 HG2 0.04 -0.21 -0.04 -0.04 2.63 2.39 1s3hA1 MET 129 HG3 0.09 0.17 -0.17 -0.04 2.56 2.61 1s3hA1 MET 129 HE3 0.05 0.05 -0.37 -0.04 2.10 1.78 1s3hA1 ASN 130 H 0.07 0.16 -0.52 -0.55 8.53 7.70 1s3hA1 ASN 130 HA 0.10 -0.03 0.30 -0.75 4.76 4.38 1s3hA1 ASN 130 HB2 0.14 0.34 -0.13 -0.04 2.88 3.18 1s3hA1 ASN 130 HB3 0.13 -0.03 0.30 -0.04 2.79 3.14 1s3hA1 ASN 130 HD21 0.23 0.23 0.03 -0.04 7.03 7.48 1s3hA1 ASN 130 HD22 0.29 0.03 0.00 -0.04 7.74 8.02 1s3hA1 ASP 131 H 0.04 -0.08 -0.23 -0.55 8.40 7.58 1s3hA1 ASP 131 HA 0.03 0.32 0.65 -0.75 4.63 4.87 1s3hA1 ASP 131 HB2 0.04 0.32 0.05 -0.04 2.71 3.07 1s3hA1 ASP 131 HB3 0.03 -0.15 0.22 -0.04 2.70 2.76 1s3hA1 PRO 132 HA 0.02 0.03 0.30 -0.51 4.44 4.29 1s3hA1 PRO 132 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 1s3hA1 PRO 132 HB3 0.02 0.07 0.01 -0.04 2.02 2.08 1s3hA1 PRO 132 HG2 0.03 0.08 0.09 -0.04 2.03 2.19 1s3hA1 PRO 132 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 1s3hA1 PRO 132 HD2 0.02 0.06 0.21 -0.04 3.68 3.92 1s3hA1 PRO 132 HD3 0.04 0.66 0.47 -0.04 3.65 4.78 1s3hA1 ARG 133 H 0.01 0.16 -0.44 -0.55 8.46 7.64 1s3hA1 ARG 133 HA 0.01 0.12 0.49 -0.75 4.34 4.20 1s3hA1 ARG 133 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1s3hA1 ARG 133 HB3 0.01 -0.03 0.09 -0.04 1.80 1.83 1s3hA1 ARG 133 HG2 0.00 0.05 0.02 -0.04 1.67 1.71 1s3hA1 ARG 133 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 1s3hA1 ARG 133 HD2 -0.01 -0.08 0.05 -0.04 3.22 3.14 1s3hA1 ARG 133 HD3 -0.00 0.08 0.02 -0.04 3.22 3.28 1s3hA1 ASN 134 H 0.01 0.62 -0.07 -0.55 8.53 8.54 1s3hA1 ASN 134 HA -0.01 0.07 0.58 -0.75 4.76 4.65 1s3hA1 ASN 134 HB2 -0.04 0.14 0.13 -0.04 2.88 3.07 1s3hA1 ASN 134 HB3 -0.14 -0.15 0.15 -0.04 2.79 2.61 1s3hA1 ASN 134 HD21 0.13 0.18 0.11 -0.04 7.03 7.41 1s3hA1 ASN 134 HD22 0.04 -0.11 0.13 -0.04 7.74 7.76 1s3hA1 MET 135 H -0.01 0.29 -0.43 -0.55 8.47 7.77 1s3hA1 MET 135 HA -0.04 0.01 0.66 -0.75 4.52 4.40 1s3hA1 MET 135 HB2 0.01 0.19 0.03 -0.04 2.15 2.34 1s3hA1 MET 135 HB3 0.01 0.01 -0.04 -0.04 2.03 1.97 1s3hA1 MET 135 HG2 -0.03 -0.05 -0.37 -0.04 2.63 2.14 1s3hA1 MET 135 HG3 -0.01 -0.01 -0.26 -0.04 2.56 2.24 1s3hA1 MET 135 HE3 0.06 0.02 -0.18 -0.04 2.10 1.96 1s3hA1 ALA 136 H 0.01 0.26 -0.13 -0.55 8.40 8.00 1s3hA1 ALA 136 HA 0.02 0.13 0.32 -0.75 4.34 4.04 1s3hA1 ALA 136 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 1s3hA1 HIS 137 H 0.11 0.17 -0.12 -0.55 8.41 8.02 1s3hA1 HIS 137 HA -0.02 0.11 0.37 -0.75 4.63 4.34 1s3hA1 HIS 137 HB2 -0.01 0.03 0.10 -0.04 3.26 3.34 1s3hA1 HIS 137 HB3 -0.02 -0.01 0.02 -0.04 3.20 3.15 1s3hA1 HIS 137 HD2 -0.00 -0.02 0.03 -0.04 6.97 6.93 1s3hA1 HIS 137 HE1 -0.02 0.06 -0.02 -0.04 7.75 7.73 1s3hA1 ALA 138 H -0.00 0.13 -0.31 -0.55 8.40 7.68 1s3hA1 ALA 138 HA -0.12 -0.00 0.32 -0.75 4.34 3.78 1s3hA1 ALA 138 HB3 -0.03 0.04 0.02 -0.04 1.41 1.40 1s3hA1 MET 139 H -0.03 0.57 -0.16 -0.55 8.47 8.30 1s3hA1 MET 139 HA -0.03 -0.04 0.31 -0.75 4.52 4.01 1s3hA1 MET 139 HB2 -0.01 0.21 0.13 -0.04 2.15 2.43 1s3hA1 MET 139 HB3 -0.01 0.10 -0.04 -0.04 2.03 2.03 1s3hA1 MET 139 HG2 0.01 0.12 -0.02 -0.04 2.63 2.70 1s3hA1 MET 139 HG3 0.01 -0.01 -0.13 -0.04 2.56 2.38 1s3hA1 MET 139 HE3 0.02 0.02 -0.16 -0.04 2.10 1.95 1s3hA1 ALA 140 H -0.07 0.38 -0.19 -0.55 8.40 7.98 1s3hA1 ALA 140 HA -0.05 0.09 0.38 -0.75 4.34 4.00 1s3hA1 ALA 140 HB3 -0.05 0.02 0.12 -0.04 1.41 1.45 1s3hA1 ALA 141 H -0.28 0.56 -0.06 -0.55 8.40 8.08 1s3hA1 ALA 141 HA -0.17 -0.02 0.36 -0.75 4.34 3.75 1s3hA1 ALA 141 HB3 -0.24 0.00 0.04 -0.04 1.41 1.16 1s3hA1 VAL 142 H -0.19 0.49 -0.32 -0.55 8.24 7.67 1s3hA1 VAL 142 HA -0.37 -0.04 0.28 -0.75 4.13 3.26 1s3hA1 VAL 142 HB -0.11 0.19 0.10 -0.04 2.12 2.26 1s3hA1 VAL 142 HG13 0.02 0.04 -0.52 -0.04 0.97 0.48 1s3hA1 VAL 142 HG23 -0.58 0.00 -0.07 -0.04 0.95 0.26 1s3hA1 LYS 143 H -0.08 0.54 -0.02 -0.55 8.42 8.30 1s3hA1 LYS 143 HA -0.03 0.14 0.46 -0.75 4.32 4.14 1s3hA1 LYS 143 HB2 -0.04 0.04 0.19 -0.04 1.87 2.02 1s3hA1 LYS 143 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 1s3hA1 LYS 143 HG2 -0.04 0.11 0.09 -0.04 1.46 1.59 1s3hA1 LYS 143 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.44 1s3hA1 LYS 143 HD2 -0.03 0.05 0.06 -0.04 1.69 1.74 1s3hA1 LYS 143 HD3 -0.04 0.11 0.14 -0.04 1.68 1.85 1s3hA1 LYS 143 HE2 -0.03 0.01 0.05 -0.04 2.99 2.98 1s3hA1 LYS 143 HE3 -0.02 -0.05 0.07 -0.04 2.99 2.95 1s3hA1 LYS 144 H -0.07 0.67 -0.07 -0.55 8.42 8.40 1s3hA1 LYS 144 HA -0.03 -0.02 0.36 -0.75 4.32 3.87 1s3hA1 LYS 144 HB2 -0.05 -0.06 0.08 -0.04 1.87 1.79 1s3hA1 LYS 144 HB3 -0.08 0.13 0.16 -0.04 1.79 1.96 1s3hA1 LYS 144 HG2 -0.04 0.05 -0.29 -0.04 1.46 1.14 1s3hA1 LYS 144 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.39 1s3hA1 LYS 144 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 1s3hA1 LYS 144 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.53 1s3hA1 LYS 144 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 1s3hA1 LYS 144 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1s3hA1 ALA 145 H -0.08 0.49 -0.26 -0.55 8.40 8.01 1s3hA1 ALA 145 HA -0.03 0.01 0.47 -0.75 4.34 4.04 1s3hA1 ALA 145 HB3 -0.05 -0.03 0.08 -0.04 1.41 1.38 1s3hA1 GLY 146 H -0.02 0.59 -0.75 -0.55 8.43 7.70 1s3hA1 GLY 146 HA2 0.00 0.03 0.34 -0.51 4.01 3.88 1s3hA1 GLY 146 HA3 0.01 -0.06 0.39 -0.51 4.01 3.84 1s3hA1 LYS 147 H 0.02 0.42 -0.23 -0.55 8.42 8.08 1s3hA1 LYS 147 HA 0.11 0.17 0.81 -0.75 4.32 4.66 1s3hA1 LYS 147 HB2 0.15 -0.10 -0.09 -0.04 1.87 1.79 1s3hA1 LYS 147 HB3 0.36 0.11 0.06 -0.04 1.79 2.28 1s3hA1 LYS 147 HG2 0.10 0.10 -0.19 -0.04 1.46 1.43 1s3hA1 LYS 147 HG3 0.35 -0.08 -0.05 -0.04 1.46 1.64 1s3hA1 LYS 147 HD2 0.12 -0.03 0.18 -0.04 1.69 1.92 1s3hA1 LYS 147 HD3 0.09 0.08 -0.12 -0.04 1.68 1.68 1s3hA1 LYS 147 HE2 0.06 0.07 -0.03 -0.04 2.99 3.05 1s3hA1 LYS 147 HE3 0.09 0.05 0.03 -0.04 2.99 3.12 1s3hA1 HIS 148 H 0.27 0.52 0.27 -0.55 8.41 8.92 1s3hA1 HIS 148 HA 0.10 0.08 0.52 -0.75 4.63 4.58 1s3hA1 HIS 148 HB2 0.10 0.07 0.09 -0.04 3.26 3.48 1s3hA1 HIS 148 HB3 0.13 -0.07 0.22 -0.04 3.20 3.44 1s3hA1 HIS 148 HD2 0.17 -0.13 -0.80 -0.04 6.97 6.16 1s3hA1 HIS 148 HE1 0.25 0.07 -0.17 -0.04 7.75 7.85 1s3hA1 ALA 149 H -0.07 0.24 0.23 -0.55 8.40 8.25 1s3hA1 ALA 149 HA 0.20 0.13 0.85 -0.75 4.34 4.77 1s3hA1 ALA 149 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 1s3hA1 GLN 150 H 0.25 0.66 0.27 -0.55 8.47 9.11 1s3hA1 GLN 150 HA 0.18 0.29 0.98 -0.75 4.36 5.05 1s3hA1 GLN 150 HB2 0.29 -0.01 -0.20 -0.04 2.15 2.18 1s3hA1 GLN 150 HB3 0.17 -0.08 0.06 -0.04 2.02 2.13 1s3hA1 GLN 150 HG2 0.08 -0.07 -0.30 -0.04 2.40 2.07 1s3hA1 GLN 150 HG3 0.11 0.17 -0.37 -0.04 2.39 2.27 1s3hA1 GLN 150 HE21 -0.09 -0.04 -0.28 -0.04 6.97 6.53 1s3hA1 GLN 150 HE22 0.14 0.07 -0.33 -0.04 7.69 7.52 1s3hA1 GLY 151 H 0.07 0.38 0.28 -0.55 8.43 8.61 1s3hA1 GLY 151 HA2 0.07 0.06 0.64 -0.51 4.01 4.27 1s3hA1 GLY 151 HA3 0.05 0.02 0.35 -0.51 4.01 3.91 1s3hA1 THR 152 H 0.10 0.28 0.36 -0.55 8.28 8.47 1s3hA1 THR 152 HA 0.06 0.26 1.08 -0.75 4.39 5.04 1s3hA1 THR 152 HB 0.22 -0.12 0.14 -0.04 4.32 4.51 1s3hA1 THR 152 HG23 0.02 -0.03 -0.28 -0.04 1.22 0.88 1s3hA1 ILE 153 H 0.06 0.77 0.32 -0.55 8.25 8.85 1s3hA1 ILE 153 HA 0.13 0.14 0.83 -0.75 4.18 4.53 1s3hA1 ILE 153 HB 0.05 -0.01 0.18 -0.04 1.89 2.07 1s3hA1 ILE 153 HG12 0.14 0.03 -0.10 -0.04 1.49 1.52 1s3hA1 ILE 153 HG13 0.08 -0.00 -0.23 -0.04 1.21 1.01 1s3hA1 ILE 153 HG23 0.18 -0.01 -0.24 -0.04 0.93 0.82 1s3hA1 ILE 153 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.88 1s3hA1 CYS 154 H 0.15 0.20 0.05 -0.55 8.50 8.35 1s3hA1 CYS 154 HA 0.06 0.03 0.65 -0.75 4.58 4.57 1s3hA1 CYS 154 HB2 0.12 0.09 0.16 -0.04 2.97 3.29 1s3hA1 CYS 154 HB3 0.06 0.00 0.01 -0.04 2.97 3.01 1s3hA1 TYR 155 H 0.12 0.15 0.28 -0.55 8.29 8.28 1s3hA1 TYR 155 HA -0.12 0.11 0.39 -0.75 4.56 4.18 1s3hA1 TYR 155 HB2 -0.17 0.07 0.09 -0.04 3.06 3.00 1s3hA1 TYR 155 HB3 -0.06 -0.11 0.07 -0.04 2.98 2.84 1s3hA1 TYR 155 HD2 -0.37 -0.08 -0.15 -0.04 7.15 6.52 1s3hA1 TYR 155 HE2 0.03 0.03 -0.41 -0.04 6.85 6.46 1s3hA1 THR 156 H -1.00 0.37 0.19 -0.55 8.28 7.29 1s3hA1 THR 156 HA -0.32 -0.03 0.34 -0.75 4.39 3.62 1s3hA1 THR 156 HB -0.18 0.07 -0.04 -0.04 4.32 4.13 1s3hA1 THR 156 HG23 -0.57 0.04 -0.27 -0.04 1.22 0.37 1s3hA1 ILE 157 H -0.17 0.20 0.11 -0.55 8.25 7.84 1s3hA1 ILE 157 HA -0.12 0.17 0.94 -0.75 4.18 4.42 1s3hA1 ILE 157 HB 0.01 -0.01 0.12 -0.04 1.89 1.96 1s3hA1 ILE 157 HG12 0.08 0.04 -0.03 -0.04 1.49 1.53 1s3hA1 ILE 157 HG13 -0.05 -0.15 -0.32 -0.04 1.21 0.65 1s3hA1 ILE 157 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 1s3hA1 ILE 157 HD13 0.24 0.02 -0.00 -0.04 0.88 1.11 1s3hA1 SER 158 H -0.03 0.37 0.23 -0.55 8.46 8.49 1s3hA1 SER 158 HA -0.13 0.18 0.49 -0.75 4.49 4.28 1s3hA1 SER 158 HB2 -0.30 0.07 0.11 -0.04 3.95 3.79 1s3hA1 SER 158 HB3 -0.02 0.07 -0.37 -0.04 3.93 3.57 1s3hA1 PRO 159 HA -0.14 0.09 0.42 -0.51 4.44 4.30 1s3hA1 PRO 159 HB2 -0.39 0.05 -0.02 -0.04 2.28 1.89 1s3hA1 PRO 159 HB3 -0.13 0.03 0.11 -0.04 2.02 1.99 1s3hA1 PRO 159 HG2 -0.18 0.07 0.06 -0.04 2.03 1.94 1s3hA1 PRO 159 HG3 -0.13 0.04 0.06 -0.04 2.03 1.97 1s3hA1 PRO 159 HD2 -1.48 0.14 0.16 -0.04 3.68 2.46 1s3hA1 PRO 159 HD3 -0.30 0.16 0.20 -0.04 3.65 3.67 1s3hA1 VAL 160 H -0.34 0.00 -0.57 -0.55 8.24 6.78 1s3hA1 VAL 160 HA -0.15 0.24 0.92 -0.75 4.13 4.39 1s3hA1 VAL 160 HB -0.14 0.03 0.03 -0.04 2.12 2.01 1s3hA1 VAL 160 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.66 1s3hA1 VAL 160 HG23 -0.19 0.00 -0.28 -0.04 0.95 0.44 1s3hA1 HIS 161 H -0.05 0.25 -0.16 -0.55 8.41 7.91 1s3hA1 HIS 161 HA -0.27 0.14 0.86 -0.75 4.63 4.60 1s3hA1 HIS 161 HB2 -0.11 -0.11 0.12 -0.04 3.26 3.12 1s3hA1 HIS 161 HB3 -0.14 0.01 -0.00 -0.04 3.20 3.02 1s3hA1 HIS 161 HD2 -0.30 -0.04 -0.05 -0.04 6.97 6.54 1s3hA1 HIS 161 HE1 0.06 0.39 -0.01 -0.04 7.75 8.13 1s3hA1 THR 162 H -0.29 0.22 0.18 -0.55 8.28 7.85 1s3hA1 THR 162 HA 0.04 0.24 0.81 -0.75 4.39 4.73 1s3hA1 THR 162 HB -0.00 -0.09 0.10 -0.04 4.32 4.29 1s3hA1 THR 162 HG23 -0.05 0.06 -0.30 -0.04 1.22 0.89 1s3hA1 VAL 163 H 0.10 0.22 0.14 -0.55 8.24 8.15 1s3hA1 VAL 163 HA 0.29 0.10 0.39 -0.75 4.13 4.15 1s3hA1 VAL 163 HB 0.07 -0.03 0.13 -0.04 2.12 2.25 1s3hA1 VAL 163 HG13 0.07 0.03 -0.14 -0.04 0.97 0.89 1s3hA1 VAL 163 HG23 0.11 0.02 0.04 -0.04 0.95 1.09 1s3hA1 GLU 164 H 0.03 0.11 -0.10 -0.55 8.60 8.10 1s3hA1 GLU 164 HA 0.03 0.10 0.38 -0.75 4.29 4.05 1s3hA1 GLU 164 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 1s3hA1 GLU 164 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.95 1s3hA1 GLU 164 HG2 -0.01 0.03 -0.23 -0.04 2.34 2.08 1s3hA1 GLU 164 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1s3hA1 GLY 165 H -0.08 0.01 -0.32 -0.55 8.43 7.50 1s3hA1 GLY 165 HA2 -0.08 0.07 0.39 -0.51 4.01 3.88 1s3hA1 GLY 165 HA3 -0.23 0.06 0.36 -0.51 4.01 3.69 1s3hA1 TYR 166 H 0.03 0.39 -0.30 -0.55 8.29 7.86 1s3hA1 TYR 166 HA 0.09 0.08 0.60 -0.75 4.56 4.58 1s3hA1 TYR 166 HB2 0.10 0.10 0.16 -0.04 3.06 3.37 1s3hA1 TYR 166 HB3 0.10 -0.03 -0.00 -0.04 2.98 3.01 1s3hA1 TYR 166 HD2 0.16 -0.03 -0.12 -0.04 7.15 7.11 1s3hA1 TYR 166 HE2 0.21 0.05 -0.14 -0.04 6.85 6.93 1s3hA1 VAL 167 H 0.15 0.51 0.04 -0.55 8.24 8.39 1s3hA1 VAL 167 HA 0.21 0.03 0.38 -0.75 4.13 4.00 1s3hA1 VAL 167 HB 0.07 0.06 0.14 -0.04 2.12 2.35 1s3hA1 VAL 167 HG13 0.04 0.00 -0.10 -0.04 0.97 0.87 1s3hA1 VAL 167 HG23 0.07 0.03 -0.10 -0.04 0.95 0.92 1s3hA1 LYS 168 H 0.09 0.44 -0.29 -0.55 8.42 8.10 1s3hA1 LYS 168 HA 0.13 0.05 0.41 -0.75 4.32 4.14 1s3hA1 LYS 168 HB2 0.04 0.01 0.08 -0.04 1.87 1.96 1s3hA1 LYS 168 HB3 0.03 0.15 0.13 -0.04 1.79 2.05 1s3hA1 LYS 168 HG2 0.03 -0.03 -0.24 -0.04 1.46 1.19 1s3hA1 LYS 168 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 1s3hA1 LYS 168 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1s3hA1 LYS 168 HD3 -0.01 0.06 0.02 -0.04 1.68 1.71 1s3hA1 LYS 168 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1s3hA1 LYS 168 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1s3hA1 LEU 169 H 0.09 0.36 -0.17 -0.55 8.37 8.10 1s3hA1 LEU 169 HA 0.05 0.01 0.41 -0.75 4.35 4.07 1s3hA1 LEU 169 HB2 0.12 0.17 0.26 -0.04 1.64 2.16 1s3hA1 LEU 169 HB3 0.15 0.01 0.04 -0.04 1.64 1.79 1s3hA1 LEU 169 HG 0.07 0.05 0.12 -0.04 1.64 1.85 1s3hA1 LEU 169 HD13 0.17 0.01 0.08 -0.04 0.93 1.14 1s3hA1 LEU 169 HD23 0.07 -0.03 0.04 -0.04 0.89 0.92 1s3hA1 ALA 170 H 0.12 0.51 -0.30 -0.55 8.40 8.18 1s3hA1 ALA 170 HA -0.00 -0.03 0.31 -0.75 4.34 3.86 1s3hA1 ALA 170 HB3 0.09 0.06 0.05 -0.04 1.41 1.57 1s3hA1 GLY 171 H 0.02 0.47 -0.21 -0.55 8.43 8.17 1s3hA1 GLY 171 HA2 -0.63 0.03 0.40 -0.51 4.01 3.30 1s3hA1 GLY 171 HA3 -0.05 0.08 0.31 -0.51 4.01 3.84 1s3hA1 GLN 172 H -0.01 0.46 -0.22 -0.55 8.47 8.16 1s3hA1 GLN 172 HA -0.01 0.03 0.46 -0.75 4.36 4.08 1s3hA1 GLN 172 HB2 0.01 0.13 0.17 -0.04 2.15 2.43 1s3hA1 GLN 172 HB3 0.01 -0.10 0.02 -0.04 2.02 1.91 1s3hA1 GLN 172 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 1s3hA1 GLN 172 HG3 0.02 0.26 0.06 -0.04 2.39 2.69 1s3hA1 GLN 172 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 1s3hA1 GLN 172 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1s3hA1 LEU 173 H -0.03 0.63 -0.06 -0.55 8.37 8.37 1s3hA1 LEU 173 HA -0.01 -0.04 0.39 -0.75 4.35 3.95 1s3hA1 LEU 173 HB2 -0.03 0.18 0.15 -0.04 1.64 1.90 1s3hA1 LEU 173 HB3 -0.00 -0.08 -0.00 -0.04 1.64 1.51 1s3hA1 LEU 173 HG 0.03 0.09 0.01 -0.04 1.64 1.73 1s3hA1 LEU 173 HD13 0.05 0.00 -0.32 -0.04 0.93 0.63 1s3hA1 LEU 173 HD23 0.03 -0.04 0.01 -0.04 0.89 0.85 1s3hA1 LEU 174 H -0.13 0.65 -0.14 -0.55 8.37 8.20 1s3hA1 LEU 174 HA -0.07 0.03 0.48 -0.75 4.35 4.03 1s3hA1 LEU 174 HB2 -0.26 0.08 0.14 -0.04 1.64 1.56 1s3hA1 LEU 174 HB3 -0.14 -0.01 0.01 -0.04 1.64 1.47 1s3hA1 LEU 174 HG -0.20 0.06 0.00 -0.04 1.64 1.46 1s3hA1 LEU 174 HD13 -0.53 -0.02 -0.09 -0.04 0.93 0.24 1s3hA1 LEU 174 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.71 1s3hA1 ASP 175 H -0.07 0.57 -0.20 -0.55 8.40 8.15 1s3hA1 ASP 175 HA -0.03 -0.00 0.41 -0.75 4.63 4.26 1s3hA1 ASP 175 HB2 -0.02 0.07 0.26 -0.04 2.71 2.98 1s3hA1 ASP 175 HB3 -0.01 -0.11 0.07 -0.04 2.70 2.61 1s3hA1 MET 176 H -0.03 0.34 -0.58 -0.55 8.47 7.66 1s3hA1 MET 176 HA -0.01 0.14 0.82 -0.75 4.52 4.72 1s3hA1 MET 176 HB2 -0.00 -0.09 0.18 -0.04 2.15 2.20 1s3hA1 MET 176 HB3 -0.00 -0.06 0.02 -0.04 2.03 1.95 1s3hA1 MET 176 HG2 -0.01 0.19 0.15 -0.04 2.63 2.92 1s3hA1 MET 176 HG3 -0.00 0.01 -0.06 -0.04 2.56 2.47 1s3hA1 MET 176 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.97 1s3hA1 GLY 177 H -0.03 0.51 -0.47 -0.55 8.43 7.90 1s3hA1 GLY 177 HA2 -0.03 0.06 0.27 -0.51 4.01 3.80 1s3hA1 GLY 177 HA3 -0.02 -0.00 0.42 -0.51 4.01 3.90 1s3hA1 ALA 178 H -0.03 0.33 0.05 -0.55 8.40 8.21 1s3hA1 ALA 178 HA -0.01 0.00 0.43 -0.75 4.34 4.00 1s3hA1 ALA 178 HB3 -0.01 -0.02 -0.07 -0.04 1.41 1.27 1s3hA1 ASP 179 H -0.09 0.65 0.50 -0.55 8.40 8.90 1s3hA1 ASP 179 HA -0.12 0.12 0.59 -0.75 4.63 4.47 1s3hA1 ASP 179 HB2 -0.92 -0.06 0.09 -0.04 2.71 1.78 1s3hA1 ASP 179 HB3 -0.56 -0.01 0.12 -0.04 2.70 2.20 1s3hA1 SER 180 H 0.02 0.22 0.02 -0.55 8.46 8.17 1s3hA1 SER 180 HA 0.02 0.15 0.47 -0.75 4.49 4.37 1s3hA1 SER 180 HB2 0.05 0.03 -0.14 -0.04 3.95 3.84 1s3hA1 SER 180 HB3 0.19 0.18 -0.10 -0.04 3.93 4.15 1s3hA1 ILE 181 H 0.00 0.82 0.35 -0.55 8.25 8.87 1s3hA1 ILE 181 HA 0.03 0.22 0.96 -0.75 4.18 4.63 1s3hA1 ILE 181 HB -0.00 -0.03 0.07 -0.04 1.89 1.89 1s3hA1 ILE 181 HG12 -0.02 0.05 -0.09 -0.04 1.49 1.39 1s3hA1 ILE 181 HG13 -0.02 -0.01 -0.08 -0.04 1.21 1.06 1s3hA1 ILE 181 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.68 1s3hA1 ILE 181 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.66 1s3hA1 ALA 182 H 0.03 0.95 0.33 -0.55 8.40 9.17 1s3hA1 ALA 182 HA -0.02 0.20 0.98 -0.75 4.34 4.75 1s3hA1 ALA 182 HB3 0.01 -0.03 -0.05 -0.04 1.41 1.30 1s3hA1 LEU 183 H -0.03 0.68 0.31 -0.55 8.37 8.79 1s3hA1 LEU 183 HA -0.01 0.23 0.79 -0.75 4.35 4.61 1s3hA1 LEU 183 HB2 -0.06 0.05 0.00 -0.04 1.64 1.59 1s3hA1 LEU 183 HB3 -0.07 -0.06 0.14 -0.04 1.64 1.61 1s3hA1 LEU 183 HG -0.11 -0.03 -0.00 -0.04 1.64 1.45 1s3hA1 LEU 183 HD13 -0.12 0.06 0.03 -0.04 0.93 0.86 1s3hA1 LEU 183 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.55 1s3hA1 ASP 185 HA 0.11 -0.04 0.31 -0.75 4.63 4.26 1s3hA1 ASP 185 HB2 0.05 0.04 -0.02 -0.04 2.71 2.75 1s3hA1 ASP 185 HB3 0.03 0.16 0.23 -0.04 2.70 3.08 1s3hA1 MET 186 H 0.00 0.19 0.14 -0.55 8.47 8.26 1s3hA1 MET 186 HA -0.34 0.12 0.38 -0.75 4.52 3.92 1s3hA1 MET 186 HB2 -0.10 0.04 0.08 -0.04 2.15 2.14 1s3hA1 MET 186 HB3 -0.11 0.00 0.09 -0.04 2.03 1.97 1s3hA1 MET 186 HG2 -0.27 -0.01 -0.08 -0.04 2.63 2.23 1s3hA1 MET 186 HG3 -0.40 0.04 0.07 -0.04 2.56 2.22 1s3hA1 MET 186 HE3 -0.09 0.01 -0.03 -0.04 2.10 1.95 1s3hA1 ALA 187 H -0.06 0.08 -0.23 -0.55 8.40 7.66 1s3hA1 ALA 187 HA -0.14 0.25 0.80 -0.75 4.34 4.49 1s3hA1 ALA 187 HB3 -0.09 0.02 0.01 -0.04 1.41 1.31 1s3hA1 ALA 188 H -0.01 0.36 -0.40 -0.55 8.40 7.80 1s3hA1 ALA 188 HA 0.04 0.09 0.28 -0.75 4.34 4.00 1s3hA1 ALA 188 HB3 -0.01 -0.00 -0.18 -0.04 1.41 1.18 1s3hA1 LEU 189 H 0.10 0.01 -0.32 -0.55 8.37 7.62 1s3hA1 LEU 189 HA 0.10 0.21 0.53 -0.75 4.35 4.44 1s3hA1 LEU 189 HB2 0.16 -0.07 -0.16 -0.04 1.64 1.54 1s3hA1 LEU 189 HB3 0.22 0.02 -0.13 -0.04 1.64 1.72 1s3hA1 LEU 189 HG -0.10 0.08 -0.25 -0.04 1.64 1.33 1s3hA1 LEU 189 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.75 1s3hA1 LEU 189 HD23 -0.06 0.02 -0.11 -0.04 0.89 0.70 1s3hA1 LEU 190 H 0.13 -0.01 -0.21 -0.55 8.37 7.73 1s3hA1 LEU 190 HA -0.04 0.07 0.35 -0.75 4.35 3.97 1s3hA1 LEU 190 HB2 -0.44 -0.02 -0.02 -0.04 1.64 1.12 1s3hA1 LEU 190 HB3 -0.13 -0.03 0.05 -0.04 1.64 1.49 1s3hA1 LEU 190 HG -0.21 0.14 -0.33 -0.04 1.64 1.19 1s3hA1 LEU 190 HD13 -0.94 -0.01 -0.19 -0.04 0.93 -0.24 1s3hA1 LEU 190 HD23 -0.25 0.01 -0.11 -0.04 0.89 0.49 1s3hA1 LYS 191 H 0.08 0.16 0.18 -0.55 8.42 8.29 1s3hA1 LYS 191 HA 0.03 0.15 0.44 -0.75 4.32 4.18 1s3hA1 LYS 191 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.89 1s3hA1 LYS 191 HB3 -0.05 -0.01 0.12 -0.04 1.79 1.81 1s3hA1 LYS 191 HG2 -0.12 -0.00 -0.06 -0.04 1.46 1.23 1s3hA1 LYS 191 HG3 0.00 0.15 -0.00 -0.04 1.46 1.57 1s3hA1 LYS 191 HD2 -0.17 -0.00 0.03 -0.04 1.69 1.50 1s3hA1 LYS 191 HD3 -0.22 -0.02 0.02 -0.04 1.68 1.42 1s3hA1 LYS 191 HE2 -1.33 -0.02 -0.01 -0.04 2.99 1.59 1s3hA1 LYS 191 HE3 -1.10 0.04 0.01 -0.04 2.99 1.90 1s3hA1 PRO 192 HA -0.01 0.06 0.42 -0.51 4.44 4.41 1s3hA1 PRO 192 HB2 -0.02 0.01 0.06 -0.04 2.28 2.29 1s3hA1 PRO 192 HB3 -0.01 0.12 -0.06 -0.04 2.02 2.03 1s3hA1 PRO 192 HG2 -0.02 0.08 0.03 -0.04 2.03 2.08 1s3hA1 PRO 192 HG3 -0.01 -0.02 -0.14 -0.04 2.03 1.82 1s3hA1 PRO 192 HD2 -0.03 0.11 0.18 -0.04 3.68 3.90 1s3hA1 PRO 192 HD3 -0.01 0.18 0.18 -0.04 3.65 3.96 1s3hA1 GLN 193 H -0.01 0.14 -0.06 -0.55 8.47 7.99 1s3hA1 GLN 193 HA 0.02 0.13 0.40 -0.75 4.36 4.16 1s3hA1 GLN 193 HB2 -0.01 0.02 0.09 -0.04 2.15 2.20 1s3hA1 GLN 193 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1s3hA1 GLN 193 HG2 0.01 0.04 -0.01 -0.04 2.40 2.39 1s3hA1 GLN 193 HG3 0.05 -0.04 -0.12 -0.04 2.39 2.24 1s3hA1 GLN 193 HE21 -0.18 0.08 0.01 -0.04 6.97 6.83 1s3hA1 GLN 193 HE22 0.13 -0.07 0.03 -0.04 7.69 7.74 1s3hA1 PRO 194 HA 0.06 0.03 0.40 -0.51 4.44 4.42 1s3hA1 PRO 194 HB2 -0.03 0.08 -0.02 -0.04 2.28 2.27 1s3hA1 PRO 194 HB3 0.10 0.04 0.03 -0.04 2.02 2.15 1s3hA1 PRO 194 HG2 0.07 0.03 0.03 -0.04 2.03 2.12 1s3hA1 PRO 194 HG3 0.07 0.08 0.02 -0.04 2.03 2.16 1s3hA1 PRO 194 HD2 0.00 0.00 -0.46 -0.04 3.68 3.19 1s3hA1 PRO 194 HD3 0.01 0.09 0.05 -0.04 3.65 3.76 1s3hA1 ALA 195 H -0.03 0.46 -0.37 -0.55 8.40 7.91 1s3hA1 ALA 195 HA -0.14 -0.03 0.27 -0.75 4.34 3.69 1s3hA1 ALA 195 HB3 -0.06 0.05 -0.02 -0.04 1.41 1.34 1s3hA1 TYR 196 H 0.12 0.42 -0.29 -0.55 8.29 7.98 1s3hA1 TYR 196 HA -0.04 0.13 0.34 -0.75 4.56 4.23 1s3hA1 TYR 196 HB2 -0.03 -0.02 0.07 -0.04 3.06 3.04 1s3hA1 TYR 196 HB3 -0.02 0.04 0.22 -0.04 2.98 3.18 1s3hA1 TYR 196 HD2 -0.01 0.04 -0.08 -0.04 7.15 7.06 1s3hA1 TYR 196 HE2 0.00 0.08 -0.09 -0.04 6.85 6.79 1s3hA1 ASP 197 H 0.15 0.70 0.06 -0.55 8.40 8.76 1s3hA1 ASP 197 HA 0.01 0.06 0.31 -0.75 4.63 4.26 1s3hA1 ASP 197 HB2 0.07 -0.04 0.13 -0.04 2.71 2.83 1s3hA1 ASP 197 HB3 0.07 -0.06 0.02 -0.04 2.70 2.69 1s3hA1 ILE 198 H -0.00 0.71 -0.08 -0.55 8.25 8.33 1s3hA1 ILE 198 HA 0.04 -0.04 0.41 -0.75 4.18 3.83 1s3hA1 ILE 198 HB -0.09 0.11 0.09 -0.04 1.89 1.96 1s3hA1 ILE 198 HG12 0.17 -0.10 0.03 -0.04 1.49 1.55 1s3hA1 ILE 198 HG13 0.06 0.03 0.10 -0.04 1.21 1.37 1s3hA1 ILE 198 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1s3hA1 ILE 198 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 1s3hA1 ILE 199 H -0.10 0.47 -0.18 -0.55 8.25 7.90 1s3hA1 ILE 199 HA -0.07 -0.03 0.31 -0.75 4.18 3.64 1s3hA1 ILE 199 HB -0.15 0.15 0.12 -0.04 1.89 1.98 1s3hA1 ILE 199 HG12 -0.10 0.04 0.08 -0.04 1.49 1.47 1s3hA1 ILE 199 HG13 -0.10 -0.08 0.01 -0.04 1.21 1.00 1s3hA1 ILE 199 HG23 -0.11 0.04 -0.26 -0.04 0.93 0.56 1s3hA1 ILE 199 HD13 -0.08 -0.03 -0.09 -0.04 0.88 0.64 1s3hA1 LYS 200 H -0.23 0.48 -0.28 -0.55 8.42 7.84 1s3hA1 LYS 200 HA -0.18 0.21 0.54 -0.75 4.32 4.14 1s3hA1 LYS 200 HB2 -0.66 0.10 0.13 -0.04 1.87 1.40 1s3hA1 LYS 200 HB3 -0.24 -0.02 0.14 -0.04 1.79 1.63 1s3hA1 LYS 200 HG2 -0.16 -0.06 -0.02 -0.04 1.46 1.17 1s3hA1 LYS 200 HG3 -0.10 -0.09 -0.12 -0.04 1.46 1.11 1s3hA1 LYS 200 HD2 -0.14 0.03 0.11 -0.04 1.69 1.66 1s3hA1 LYS 200 HD3 -0.27 0.08 0.05 -0.04 1.68 1.50 1s3hA1 LYS 200 HE2 -0.04 -0.07 -0.03 -0.04 2.99 2.81 1s3hA1 LYS 200 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.91 1s3hA1 ALA 201 H -0.07 0.71 0.02 -0.55 8.40 8.52 1s3hA1 ALA 201 HA -0.04 -0.01 0.37 -0.75 4.34 3.91 1s3hA1 ALA 201 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 1s3hA1 ILE 202 H -0.01 0.55 -0.22 -0.55 8.25 8.03 1s3hA1 ILE 202 HA 0.10 -0.02 0.42 -0.75 4.18 3.92 1s3hA1 ILE 202 HB 0.02 0.13 0.06 -0.04 1.89 2.07 1s3hA1 ILE 202 HG12 0.16 -0.08 -0.03 -0.04 1.49 1.51 1s3hA1 ILE 202 HG13 0.07 0.14 0.01 -0.04 1.21 1.38 1s3hA1 ILE 202 HG23 0.15 0.00 -0.21 -0.04 0.93 0.83 1s3hA1 ILE 202 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 1s3hA1 LYS 203 H -0.02 0.43 -0.22 -0.55 8.42 8.06 1s3hA1 LYS 203 HA 0.02 0.14 0.24 -0.75 4.32 3.96 1s3hA1 LYS 203 HB2 -0.06 0.09 0.19 -0.04 1.87 2.06 1s3hA1 LYS 203 HB3 -0.03 -0.11 -0.06 -0.04 1.79 1.54 1s3hA1 LYS 203 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.44 1s3hA1 LYS 203 HG3 -0.06 0.12 0.05 -0.04 1.46 1.53 1s3hA1 LYS 203 HD2 -0.02 -0.14 0.05 -0.04 1.69 1.54 1s3hA1 LYS 203 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1s3hA1 LYS 203 HE2 -0.04 -0.20 0.03 -0.04 2.99 2.74 1s3hA1 LYS 203 HE3 -0.05 0.26 0.05 -0.04 2.99 3.21 1s3hA1 ASP 204 H -0.05 0.72 -0.16 -0.55 8.40 8.36 1s3hA1 ASP 204 HA -0.04 -0.01 0.35 -0.75 4.63 4.19 1s3hA1 ASP 204 HB2 -0.06 0.05 0.12 -0.04 2.71 2.78 1s3hA1 ASP 204 HB3 -0.05 -0.07 -0.03 -0.04 2.70 2.50 1s3hA1 THR 205 H -0.13 0.45 -0.24 -0.55 8.28 7.81 1s3hA1 THR 205 HA -0.20 0.02 0.49 -0.75 4.39 3.94 1s3hA1 THR 205 HB -0.51 0.07 0.21 -0.04 4.32 4.05 1s3hA1 THR 205 HG23 -0.92 -0.03 -0.13 -0.04 1.22 0.11 1s3hA1 TYR 206 H -0.12 0.66 0.10 -0.55 8.29 8.37 1s3hA1 TYR 206 HA 0.00 0.14 0.81 -0.75 4.56 4.76 1s3hA1 TYR 206 HB2 -0.00 0.09 0.04 -0.04 3.06 3.14 1s3hA1 TYR 206 HB3 0.00 -0.05 0.13 -0.04 2.98 3.02 1s3hA1 TYR 206 HD2 0.01 0.06 0.01 -0.04 7.15 7.18 1s3hA1 TYR 206 HE2 0.02 -0.00 0.03 -0.04 6.85 6.85 1s3hA1 GLY 207 H 0.00 0.33 -0.34 -0.55 8.43 7.87 1s3hA1 GLY 207 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 1s3hA1 GLY 207 HA3 0.04 0.07 0.73 -0.51 4.01 4.34 1s3hA1 GLN 208 H 0.01 0.10 0.17 -0.55 8.47 8.20 1s3hA1 GLN 208 HA -0.00 0.13 0.34 -0.75 4.36 4.08 1s3hA1 GLN 208 HB2 0.01 -0.06 0.08 -0.04 2.15 2.14 1s3hA1 GLN 208 HB3 0.00 0.06 0.07 -0.04 2.02 2.12 1s3hA1 GLN 208 HG2 -0.00 0.06 0.04 -0.04 2.40 2.46 1s3hA1 GLN 208 HG3 0.00 -0.04 0.11 -0.04 2.39 2.42 1s3hA1 GLN 208 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1s3hA1 GLN 208 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1s3hA1 LYS 209 H 0.02 0.02 -0.25 -0.55 8.42 7.66 1s3hA1 LYS 209 HA 0.01 0.06 0.37 -0.75 4.32 4.01 1s3hA1 LYS 209 HB2 0.02 -0.00 0.06 -0.04 1.87 1.90 1s3hA1 LYS 209 HB3 0.02 -0.06 0.07 -0.04 1.79 1.77 1s3hA1 LYS 209 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.38 1s3hA1 LYS 209 HG3 0.03 0.09 -0.24 -0.04 1.46 1.29 1s3hA1 LYS 209 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1s3hA1 LYS 209 HD3 0.02 -0.05 0.00 -0.04 1.68 1.61 1s3hA1 LYS 209 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 1s3hA1 LYS 209 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 1s3hA1 THR 210 H 0.03 0.38 -0.43 -0.55 8.28 7.71 1s3hA1 THR 210 HA 0.01 -0.04 0.34 -0.75 4.39 3.95 1s3hA1 THR 210 HB 0.04 0.07 -0.01 -0.04 4.32 4.39 1s3hA1 THR 210 HG23 0.02 -0.04 -0.24 -0.04 1.22 0.92 1s3hA1 GLN 211 H 0.00 0.15 0.26 -0.55 8.47 8.33 1s3hA1 GLN 211 HA -0.05 0.15 0.61 -0.75 4.36 4.31 1s3hA1 GLN 211 HB2 0.00 0.11 0.15 -0.04 2.15 2.37 1s3hA1 GLN 211 HB3 0.03 0.04 0.27 -0.04 2.02 2.31 1s3hA1 GLN 211 HG2 -0.15 -0.11 -0.44 -0.04 2.40 1.65 1s3hA1 GLN 211 HG3 -0.19 0.01 -0.02 -0.04 2.39 2.14 1s3hA1 GLN 211 HE21 -0.60 -0.00 -0.16 -0.04 6.97 6.16 1s3hA1 GLN 211 HE22 -0.84 -0.08 -0.23 -0.04 7.69 6.50 1s3hA1 ILE 212 H -0.10 0.22 0.28 -0.55 8.25 8.09 1s3hA1 ILE 212 HA -0.06 0.32 1.08 -0.75 4.18 4.77 1s3hA1 ILE 212 HB -0.07 -0.04 0.13 -0.04 1.89 1.86 1s3hA1 ILE 212 HG12 -0.02 -0.02 -0.16 -0.04 1.49 1.25 1s3hA1 ILE 212 HG13 -0.03 0.14 -0.49 -0.04 1.21 0.79 1s3hA1 ILE 212 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 1s3hA1 ILE 212 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.72 1s3hA1 ASN 213 H -0.08 0.62 0.31 -0.55 8.53 8.83 1s3hA1 ASN 213 HA -0.17 0.31 1.03 -0.75 4.76 5.18 1s3hA1 ASN 213 HB2 -0.09 -0.03 -0.03 -0.04 2.88 2.68 1s3hA1 ASN 213 HB3 -0.11 -0.05 -0.19 -0.04 2.79 2.39 1s3hA1 ASN 213 HD21 -1.12 0.06 -0.24 -0.04 7.03 5.68 1s3hA1 ASN 213 HD22 -0.20 -0.06 -0.24 -0.04 7.74 7.20 1s3hA1 LEU 214 H -0.09 0.72 0.36 -0.55 8.37 8.81 1s3hA1 LEU 214 HA -0.04 0.19 0.92 -0.75 4.35 4.68 1s3hA1 LEU 214 HB2 -0.08 0.04 0.00 -0.04 1.64 1.56 1s3hA1 LEU 214 HB3 -0.07 -0.00 0.23 -0.04 1.64 1.75 1s3hA1 LEU 214 HG -0.06 -0.10 -0.28 -0.04 1.64 1.17 1s3hA1 LEU 214 HD13 -0.08 0.04 -0.06 -0.04 0.93 0.78 1s3hA1 LEU 214 HD23 -0.08 -0.00 -0.11 -0.04 0.89 0.66 1s3hA1 HIS 215 H 0.07 0.81 0.24 -0.55 8.41 8.99 1s3hA1 HIS 215 HA -0.05 0.00 0.81 -0.75 4.63 4.65 1s3hA1 HIS 215 HB2 -0.05 -0.05 -0.13 -0.04 3.26 2.99 1s3hA1 HIS 215 HB3 -0.02 0.11 -0.10 -0.04 3.20 3.15 1s3hA1 HIS 215 HD2 0.10 0.01 -0.32 -0.04 6.97 6.72 1s3hA1 HIS 215 HE1 -0.24 -0.10 -0.16 -0.04 7.75 7.21 1s3hA1 CYS 216 H -0.16 0.24 0.16 -0.55 8.50 8.18 1s3hA1 CYS 216 HA -0.01 0.30 1.12 -0.75 4.58 5.24 1s3hA1 CYS 216 HB2 -0.06 -0.02 0.05 -0.04 2.97 2.90 1s3hA1 CYS 216 HB3 -0.03 0.04 -0.01 -0.04 2.97 2.93 1s3hA1 HIS 217 H 0.11 0.25 0.26 -0.55 8.41 8.49 1s3hA1 HIS 217 HA -0.25 0.23 0.81 -0.75 4.63 4.67 1s3hA1 HIS 217 HB2 -0.11 -0.17 0.06 -0.04 3.26 3.01 1s3hA1 HIS 217 HB3 -0.19 -0.04 0.14 -0.04 3.20 3.07 1s3hA1 HIS 217 HD2 -0.10 0.02 -0.26 -0.04 6.97 6.58 1s3hA1 HIS 217 HE1 -0.04 -0.05 0.01 -0.04 7.75 7.63 1s3hA1 SER 218 H -0.11 0.68 -0.04 -0.55 8.46 8.44 1s3hA1 SER 218 HA -0.01 -0.01 0.78 -0.75 4.49 4.49 1s3hA1 SER 218 HB2 -0.02 -0.04 0.05 -0.04 3.95 3.89 1s3hA1 SER 218 HB3 -0.04 -0.09 -0.35 -0.04 3.93 3.40 1s3hA1 THR 219 H -0.01 0.09 -0.20 -0.55 8.28 7.62 1s3hA1 THR 219 HA -0.03 0.19 0.07 -0.75 4.39 3.87 1s3hA1 THR 219 HB -0.06 0.02 -0.15 -0.04 4.32 4.08 1s3hA1 THR 219 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.05 1s3hA1 THR 220 H -0.02 0.00 -0.30 -0.55 8.28 7.42 1s3hA1 THR 220 HA -0.03 0.25 0.69 -0.75 4.39 4.54 1s3hA1 THR 220 HB 0.07 -0.07 0.08 -0.04 4.32 4.37 1s3hA1 THR 220 HG23 -0.38 0.04 0.02 -0.04 1.22 0.86 1s3hA1 GLY 221 H 0.02 0.15 -0.20 -0.55 8.43 7.86 1s3hA1 GLY 221 HA2 0.02 0.06 0.33 -0.51 4.01 3.90 1s3hA1 GLY 221 HA3 0.03 0.16 0.44 -0.51 4.01 4.13 1s3hA1 VAL 222 H 0.09 0.08 -0.17 -0.55 8.24 7.69 1s3hA1 VAL 222 HA 0.04 0.27 0.89 -0.75 4.13 4.58 1s3hA1 VAL 222 HB 0.04 -0.01 0.10 -0.04 2.12 2.20 1s3hA1 VAL 222 HG13 0.13 0.04 -0.18 -0.04 0.97 0.92 1s3hA1 VAL 222 HG23 0.16 0.01 -0.29 -0.04 0.95 0.79 1s3hA1 THR 223 H 0.03 0.07 -0.01 -0.55 8.28 7.83 1s3hA1 THR 223 HA 0.01 0.23 0.38 -0.75 4.39 4.26 1s3hA1 THR 223 HB -0.01 0.00 0.02 -0.04 4.32 4.29 1s3hA1 THR 223 HG23 0.04 0.03 0.01 -0.04 1.22 1.25 1s3hA1 GLU 224 H 0.00 0.15 -0.19 -0.55 8.60 8.02 1s3hA1 GLU 224 HA -0.01 0.11 0.44 -0.75 4.29 4.07 1s3hA1 GLU 224 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.07 1s3hA1 GLU 224 HB3 0.00 0.07 -0.03 -0.04 1.99 1.99 1s3hA1 GLU 224 HG2 0.00 0.06 -0.14 -0.04 2.34 2.23 1s3hA1 GLU 224 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 1s3hA1 VAL 225 H 0.00 0.19 -0.47 -0.55 8.24 7.42 1s3hA1 VAL 225 HA -0.00 0.14 0.50 -0.75 4.13 4.02 1s3hA1 VAL 225 HB -0.00 0.12 0.07 -0.04 2.12 2.27 1s3hA1 VAL 225 HG13 -0.01 0.00 0.01 -0.04 0.97 0.94 1s3hA1 VAL 225 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.90 1s3hA1 SER 226 H -0.01 0.17 -0.25 -0.55 8.46 7.83 1s3hA1 SER 226 HA -0.01 -0.00 0.36 -0.75 4.49 4.08 1s3hA1 SER 226 HB2 -0.03 0.11 0.07 -0.04 3.95 4.06 1s3hA1 SER 226 HB3 -0.05 -0.02 -0.17 -0.04 3.93 3.64 1s3hA1 LEU 227 H -0.02 0.45 -0.26 -0.55 8.37 7.99 1s3hA1 LEU 227 HA -0.05 0.03 0.36 -0.75 4.35 3.93 1s3hA1 LEU 227 HB2 -0.03 0.04 0.16 -0.04 1.64 1.77 1s3hA1 LEU 227 HB3 -0.03 0.06 -0.07 -0.04 1.64 1.55 1s3hA1 LEU 227 HG -0.05 0.01 -0.00 -0.04 1.64 1.56 1s3hA1 LEU 227 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 1s3hA1 LEU 227 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.76 1s3hA1 MET 228 H -0.02 0.31 -0.33 -0.55 8.47 7.89 1s3hA1 MET 228 HA -0.04 0.07 0.33 -0.75 4.52 4.13 1s3hA1 MET 228 HB2 0.00 0.01 0.09 -0.04 2.15 2.22 1s3hA1 MET 228 HB3 0.00 0.10 0.12 -0.04 2.03 2.20 1s3hA1 MET 228 HG2 0.02 -0.01 -0.04 -0.04 2.63 2.56 1s3hA1 MET 228 HG3 0.02 -0.01 -0.18 -0.04 2.56 2.35 1s3hA1 MET 228 HE3 0.07 -0.01 -0.01 -0.04 2.10 2.12 1s3hA1 LYS 229 H -0.00 0.43 -0.21 -0.55 8.42 8.08 1s3hA1 LYS 229 HA 0.06 0.05 0.41 -0.75 4.32 4.09 1s3hA1 LYS 229 HB2 0.02 0.01 0.18 -0.04 1.87 2.04 1s3hA1 LYS 229 HB3 0.12 -0.02 0.02 -0.04 1.79 1.88 1s3hA1 LYS 229 HG2 -0.00 0.10 0.04 -0.04 1.46 1.56 1s3hA1 LYS 229 HG3 -0.01 -0.16 -0.08 -0.04 1.46 1.17 1s3hA1 LYS 229 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.54 1s3hA1 LYS 229 HD3 0.00 0.03 -0.03 -0.04 1.68 1.65 1s3hA1 LYS 229 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 1s3hA1 LYS 229 HE3 -0.07 -0.07 -0.07 -0.04 2.99 2.74 1s3hA1 ALA 230 H -0.03 0.66 -0.22 -0.55 8.40 8.27 1s3hA1 ALA 230 HA -0.05 0.08 0.29 -0.75 4.34 3.90 1s3hA1 ALA 230 HB3 -0.08 -0.01 0.03 -0.04 1.41 1.31 1s3hA1 ILE 231 H -0.10 0.55 -0.22 -0.55 8.25 7.93 1s3hA1 ILE 231 HA -0.21 0.08 0.42 -0.75 4.18 3.72 1s3hA1 ILE 231 HB -0.22 0.09 0.14 -0.04 1.89 1.85 1s3hA1 ILE 231 HG12 -0.17 0.07 -0.07 -0.04 1.49 1.27 1s3hA1 ILE 231 HG13 -0.13 -0.01 -0.02 -0.04 1.21 1.01 1s3hA1 ILE 231 HG23 -0.78 0.01 -0.15 -0.04 0.93 -0.04 1s3hA1 ILE 231 HD13 -0.09 -0.04 -0.14 -0.04 0.88 0.57 1s3hA1 GLU 232 H -0.07 0.48 -0.15 -0.55 8.60 8.32 1s3hA1 GLU 232 HA 0.02 0.06 0.45 -0.75 4.29 4.08 1s3hA1 GLU 232 HB2 0.18 0.05 0.13 -0.04 2.09 2.41 1s3hA1 GLU 232 HB3 0.18 -0.02 0.08 -0.04 1.99 2.19 1s3hA1 GLU 232 HG2 0.21 0.00 0.02 -0.04 2.34 2.53 1s3hA1 GLU 232 HG3 0.03 0.28 0.08 -0.04 2.34 2.68 1s3hA1 ALA 233 H 0.00 0.36 -0.39 -0.55 8.40 7.83 1s3hA1 ALA 233 HA -0.22 0.03 0.45 -0.75 4.34 3.85 1s3hA1 ALA 233 HB3 -0.37 -0.04 0.11 -0.04 1.41 1.07 1s3hA1 GLY 234 H -0.10 0.25 -0.59 -0.55 8.43 7.44 1s3hA1 GLY 234 HA2 -0.07 0.07 0.24 -0.51 4.01 3.74 1s3hA1 GLY 234 HA3 -0.06 0.09 0.74 -0.51 4.01 4.27 1s3hA1 VAL 235 H -0.12 0.50 0.08 -0.55 8.24 8.15 1s3hA1 VAL 235 HA -0.10 0.03 0.42 -0.75 4.13 3.73 1s3hA1 VAL 235 HB -0.10 -0.01 -0.09 -0.04 2.12 1.88 1s3hA1 VAL 235 HG13 -0.12 -0.02 -0.41 -0.04 0.97 0.37 1s3hA1 VAL 235 HG23 -0.11 -0.04 -0.05 -0.04 0.95 0.71 1s3hA1 ASP 236 H -0.13 0.22 0.34 -0.55 8.40 8.28 1s3hA1 ASP 236 HA -0.12 0.20 0.65 -0.75 4.63 4.61 1s3hA1 ASP 236 HB2 -0.21 0.02 0.27 -0.04 2.71 2.76 1s3hA1 ASP 236 HB3 -0.22 -0.06 0.06 -0.04 2.70 2.44 1s3hA1 VAL 237 H -0.21 0.46 0.36 -0.55 8.24 8.29 1s3hA1 VAL 237 HA -0.18 0.36 0.92 -0.75 4.13 4.47 1s3hA1 VAL 237 HB -0.45 -0.08 -0.05 -0.04 2.12 1.51 1s3hA1 VAL 237 HG13 -0.15 -0.04 -0.45 -0.04 0.97 0.29 1s3hA1 VAL 237 HG23 -0.97 -0.01 -0.27 -0.04 0.95 -0.33 1s3hA1 VAL 238 H -0.07 0.66 0.29 -0.55 8.24 8.57 1s3hA1 VAL 238 HA -0.07 0.17 0.99 -0.75 4.13 4.47 1s3hA1 VAL 238 HB -0.05 -0.00 0.03 -0.04 2.12 2.05 1s3hA1 VAL 238 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.71 1s3hA1 VAL 238 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.83 1s3hA1 ASP 239 H -0.04 0.67 0.34 -0.55 8.40 8.82 1s3hA1 ASP 239 HA -0.04 0.10 0.83 -0.75 4.63 4.77 1s3hA1 ASP 239 HB2 -0.03 -0.07 0.19 -0.04 2.71 2.76 1s3hA1 ASP 239 HB3 -0.04 -0.02 -0.04 -0.04 2.70 2.56 1s3hA1 THR 240 H -0.09 0.67 0.39 -0.55 8.28 8.70 1s3hA1 THR 240 HA -0.08 0.20 0.83 -0.75 4.39 4.58 1s3hA1 THR 240 HB -0.02 -0.03 -0.15 -0.04 4.32 4.08 1s3hA1 THR 240 HG23 -0.02 0.02 -0.39 -0.04 1.22 0.79 1s3hA1 ALA 241 H -0.04 0.71 0.21 -0.55 8.40 8.73 1s3hA1 ALA 241 HA -0.15 -0.13 0.91 -0.75 4.34 4.23 1s3hA1 ALA 241 HB3 -0.05 0.06 -0.05 -0.04 1.41 1.33 1s3hA1 ILE 242 H -0.10 0.09 0.14 -0.55 8.25 7.83 1s3hA1 ILE 242 HA 0.03 -0.08 0.45 -0.75 4.18 3.83 1s3hA1 ILE 242 HB 0.00 0.02 0.12 -0.04 1.89 1.99 1s3hA1 ILE 242 HG12 0.15 0.11 -0.30 -0.04 1.49 1.41 1s3hA1 ILE 242 HG13 0.08 -0.10 -0.03 -0.04 1.21 1.12 1s3hA1 ILE 242 HG23 -0.08 0.01 -0.04 -0.04 0.93 0.78 1s3hA1 ILE 242 HD13 0.11 0.05 0.06 -0.04 0.88 1.06 1s3hA1 SER 243 H 0.04 0.02 0.22 -0.55 8.46 8.19 1s3hA1 SER 243 HA 0.02 0.07 0.32 -0.75 4.49 4.14 1s3hA1 SER 243 HB2 0.04 0.14 0.03 -0.04 3.95 4.12 1s3hA1 SER 243 HB3 0.04 -0.15 0.15 -0.04 3.93 3.93 1s3hA1 SER 244 H 0.05 0.01 -0.31 -0.55 8.46 7.67 1s3hA1 SER 244 HA 0.04 0.14 0.45 -0.75 4.49 4.36 1s3hA1 SER 244 HB2 0.08 0.06 0.02 -0.04 3.95 4.08 1s3hA1 SER 244 HB3 0.06 -0.02 0.05 -0.04 3.93 3.97 1s3hA1 MET 245 H -0.00 0.52 -0.57 -0.55 8.47 7.87 1s3hA1 MET 245 HA -0.01 0.22 0.64 -0.75 4.52 4.61 1s3hA1 MET 245 HB2 -0.15 -0.12 0.04 -0.04 2.15 1.88 1s3hA1 MET 245 HB3 -0.11 -0.05 0.08 -0.04 2.03 1.91 1s3hA1 MET 245 HG2 0.01 -0.05 -0.68 -0.04 2.63 1.87 1s3hA1 MET 245 HG3 -0.39 -0.08 -0.11 -0.04 2.56 1.94 1s3hA1 MET 245 HE3 -0.13 -0.03 -0.10 -0.04 2.10 1.80 1s3hA1 SER 246 H -0.00 0.34 -0.08 -0.55 8.46 8.17 1s3hA1 SER 246 HA -0.01 0.03 0.90 -0.75 4.49 4.65 1s3hA1 SER 246 HB2 -0.01 0.11 -0.06 -0.04 3.95 3.96 1s3hA1 SER 246 HB3 -0.01 -0.01 -0.47 -0.04 3.93 3.41 1s3hA1 LEU 247 H -0.04 0.61 0.22 -0.55 8.37 8.62 1s3hA1 LEU 247 HA -0.03 0.01 0.22 -0.75 4.35 3.79 1s3hA1 LEU 247 HB2 -0.01 0.26 0.17 -0.04 1.64 2.02 1s3hA1 LEU 247 HB3 -0.01 -0.08 0.19 -0.04 1.64 1.70 1s3hA1 LEU 247 HG -0.00 -0.10 -0.34 -0.04 1.64 1.16 1s3hA1 LEU 247 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1s3hA1 LEU 247 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1s3hA1 GLY 248 H -0.02 0.15 0.16 -0.55 8.43 8.17 1s3hA1 GLY 248 HA2 -0.01 0.20 0.49 -0.51 4.01 4.17 1s3hA1 GLY 248 HA3 -0.02 0.11 0.46 -0.51 4.01 4.05 1s3hA1 PRO 249 HA -0.02 -0.07 0.47 -0.51 4.44 4.31 1s3hA1 PRO 249 HB2 -0.01 0.21 0.07 -0.04 2.28 2.52 1s3hA1 PRO 249 HB3 -0.02 -0.08 0.19 -0.04 2.02 2.06 1s3hA1 PRO 249 HG2 -0.00 0.04 0.12 -0.04 2.03 2.15 1s3hA1 PRO 249 HG3 -0.02 -0.02 0.08 -0.04 2.03 2.02 1s3hA1 PRO 249 HD2 -0.01 0.18 0.18 -0.04 3.68 3.98 1s3hA1 PRO 249 HD3 -0.01 0.19 0.25 -0.04 3.65 4.04 1s3hA1 GLY 250 H -0.09 0.48 -0.93 -0.55 8.43 7.34 1s3hA1 GLY 250 HA2 -0.37 0.07 0.43 -0.51 4.01 3.62 1s3hA1 GLY 250 HA3 -0.17 0.07 0.25 -0.51 4.01 3.65 1s3hA1 HIS 251 H -0.11 0.16 0.17 -0.55 8.41 8.09 1s3hA1 HIS 251 HA -0.21 0.14 0.84 -0.75 4.63 4.65 1s3hA1 HIS 251 HB2 -0.18 -0.07 -0.05 -0.04 3.26 2.92 1s3hA1 HIS 251 HB3 -0.25 0.15 0.13 -0.04 3.20 3.17 1s3hA1 HIS 251 HD2 -0.91 0.14 -0.29 -0.04 6.97 5.86 1s3hA1 HIS 251 HE1 -0.18 0.02 -0.56 -0.04 7.75 6.98 1s3hA1 ASN 252 H -0.01 0.28 0.12 -0.55 8.53 8.37 1s3hA1 ASN 252 HA -0.01 0.11 0.56 -0.75 4.76 4.67 1s3hA1 ASN 252 HB2 -0.02 0.07 0.04 -0.04 2.88 2.93 1s3hA1 ASN 252 HB3 -0.01 0.06 0.05 -0.04 2.79 2.85 1s3hA1 ASN 252 HD21 -0.02 -0.10 -0.34 -0.04 7.03 6.53 1s3hA1 ASN 252 HD22 -0.04 0.14 -0.07 -0.04 7.74 7.72 1s3hA1 PRO 253 HA 0.01 0.33 0.57 -0.51 4.44 4.84 1s3hA1 PRO 253 HB2 0.03 -0.17 0.14 -0.04 2.28 2.23 1s3hA1 PRO 253 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1s3hA1 PRO 253 HG2 0.02 0.11 0.09 -0.04 2.03 2.20 1s3hA1 PRO 253 HG3 0.01 0.14 0.06 -0.04 2.03 2.19 1s3hA1 PRO 253 HD2 0.01 0.09 0.19 -0.04 3.68 3.92 1s3hA1 PRO 253 HD3 0.00 0.14 0.26 -0.04 3.65 4.02 1s3hA1 THR 254 H 0.01 0.53 0.12 -0.55 8.28 8.39 1s3hA1 THR 254 HA 0.02 0.15 0.23 -0.75 4.39 4.04 1s3hA1 THR 254 HB 0.06 -0.14 -0.02 -0.04 4.32 4.18 1s3hA1 THR 254 HG23 0.14 0.04 -0.20 -0.04 1.22 1.15 1s3hA1 GLU 255 H 0.04 -0.01 -0.07 -0.55 8.60 8.02 1s3hA1 GLU 255 HA 0.03 0.13 0.34 -0.75 4.29 4.04 1s3hA1 GLU 255 HB2 0.08 -0.02 0.03 -0.04 2.09 2.14 1s3hA1 GLU 255 HB3 0.15 0.11 0.00 -0.04 1.99 2.21 1s3hA1 GLU 255 HG2 0.12 0.12 -0.05 -0.04 2.34 2.49 1s3hA1 GLU 255 HG3 0.04 -0.01 -0.03 -0.04 2.34 2.30 1s3hA1 SER 256 H 0.04 -0.03 -0.43 -0.55 8.46 7.50 1s3hA1 SER 256 HA 0.06 0.10 0.42 -0.75 4.49 4.31 1s3hA1 SER 256 HB2 0.03 0.10 0.15 -0.04 3.95 4.18 1s3hA1 SER 256 HB3 0.03 0.05 0.01 -0.04 3.93 3.97 1s3hA1 VAL 257 H 0.03 0.64 -0.09 -0.55 8.24 8.26 1s3hA1 VAL 257 HA 0.02 0.05 0.35 -0.75 4.13 3.80 1s3hA1 VAL 257 HB 0.01 0.02 -0.01 -0.04 2.12 2.10 1s3hA1 VAL 257 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.76 1s3hA1 VAL 257 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.81 1s3hA1 ALA 258 H 0.04 0.30 -0.39 -0.55 8.40 7.80 1s3hA1 ALA 258 HA 0.04 0.09 0.43 -0.75 4.34 4.15 1s3hA1 ALA 258 HB3 -0.08 -0.01 0.03 -0.04 1.41 1.31 1s3hA1 GLU 259 H 0.13 0.40 -0.17 -0.55 8.60 8.41 1s3hA1 GLU 259 HA 0.15 0.06 0.50 -0.75 4.29 4.25 1s3hA1 GLU 259 HB2 0.09 0.04 0.15 -0.04 2.09 2.33 1s3hA1 GLU 259 HB3 0.05 -0.02 0.03 -0.04 1.99 2.00 1s3hA1 GLU 259 HG2 0.36 0.02 0.08 -0.04 2.34 2.75 1s3hA1 GLU 259 HG3 0.13 -0.09 -0.02 -0.04 2.34 2.33 1s3hA1 MET 260 H 0.06 0.46 -0.10 -0.55 8.47 8.34 1s3hA1 MET 260 HA 0.04 0.03 0.29 -0.75 4.52 4.12 1s3hA1 MET 260 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1s3hA1 MET 260 HB3 0.03 -0.01 0.10 -0.04 2.03 2.11 1s3hA1 MET 260 HG2 0.04 0.13 -0.02 -0.04 2.63 2.73 1s3hA1 MET 260 HG3 0.04 0.04 -0.33 -0.04 2.56 2.27 1s3hA1 MET 260 HE3 0.01 0.00 -0.09 -0.04 2.10 1.98 1s3hA1 LEU 261 H 0.07 0.15 -0.76 -0.55 8.37 7.29 1s3hA1 LEU 261 HA 0.09 0.10 0.46 -0.75 4.35 4.25 1s3hA1 LEU 261 HB2 0.09 0.06 -0.04 -0.04 1.64 1.71 1s3hA1 LEU 261 HB3 0.13 0.07 -0.05 -0.04 1.64 1.75 1s3hA1 LEU 261 HG 0.06 0.14 -0.09 -0.04 1.64 1.71 1s3hA1 LEU 261 HD13 0.06 -0.03 -0.22 -0.04 0.93 0.70 1s3hA1 LEU 261 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.80 1s3hA1 GLU 262 H 0.05 0.38 -0.14 -0.55 8.60 8.35 1s3hA1 GLU 262 HA 0.03 -0.06 0.37 -0.75 4.29 3.88 1s3hA1 GLU 262 HB2 0.01 0.01 0.19 -0.04 2.09 2.26 1s3hA1 GLU 262 HB3 0.01 0.04 0.14 -0.04 1.99 2.14 1s3hA1 GLU 262 HG2 -0.00 0.02 -0.17 -0.04 2.34 2.15 1s3hA1 GLU 262 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32 1s3hA1 GLY 263 H 0.01 0.07 0.24 -0.55 8.43 8.21 1s3hA1 GLY 263 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.84 1s3hA1 GLY 263 HA3 -0.00 0.13 0.58 -0.51 4.01 4.21 1s3hA1 THR 264 H 0.02 0.81 -0.01 -0.55 8.28 8.54 1s3hA1 THR 264 HA -0.04 0.11 0.56 -0.75 4.39 4.27 1s3hA1 THR 264 HB 0.11 -0.02 0.11 -0.04 4.32 4.48 1s3hA1 THR 264 HG23 0.08 0.03 -0.02 -0.04 1.22 1.27 1s3hA1 GLY 265 H -0.07 0.06 -0.12 -0.55 8.43 7.75 1s3hA1 GLY 265 HA2 -0.11 -0.04 0.28 -0.51 4.01 3.63 1s3hA1 GLY 265 HA3 -0.27 0.21 0.73 -0.51 4.01 4.18 1s3hA1 TYR 266 H -0.10 0.00 -0.32 -0.55 8.29 7.32 1s3hA1 TYR 266 HA 0.01 0.24 0.91 -0.75 4.56 4.97 1s3hA1 TYR 266 HB2 0.01 -0.09 0.01 -0.04 3.06 2.95 1s3hA1 TYR 266 HB3 0.01 0.04 0.01 -0.04 2.98 3.00 1s3hA1 TYR 266 HD2 0.01 -0.02 -0.05 -0.04 7.15 7.04 1s3hA1 TYR 266 HE2 0.01 0.08 -0.19 -0.04 6.85 6.72 1s3hA1 THR 267 H 0.14 0.61 0.35 -0.55 8.28 8.83 1s3hA1 THR 267 HA 0.09 0.10 0.71 -0.75 4.39 4.53 1s3hA1 THR 267 HB 0.05 0.01 -0.38 -0.04 4.32 3.96 1s3hA1 THR 267 HG23 0.05 0.01 -0.25 -0.04 1.22 0.99 1s3hA1 THR 268 H 0.06 0.17 0.24 -0.55 8.28 8.20 1s3hA1 THR 268 HA 0.02 0.32 1.07 -0.75 4.39 5.06 1s3hA1 THR 268 HB -0.03 -0.02 0.10 -0.04 4.32 4.33 1s3hA1 THR 268 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 1s3hA1 ASN 269 H 0.00 0.24 0.12 -0.55 8.53 8.35 1s3hA1 ASN 269 HA 0.00 0.16 0.73 -0.75 4.76 4.90 1s3hA1 ASN 269 HB2 0.02 -0.01 0.04 -0.04 2.88 2.90 1s3hA1 ASN 269 HB3 0.02 0.04 0.18 -0.04 2.79 2.99 1s3hA1 ASN 269 HD21 -0.00 -0.05 0.11 -0.04 7.03 7.04 1s3hA1 ASN 269 HD22 0.02 0.18 0.13 -0.04 7.74 8.03 1s3hA1 LEU 270 H -0.09 0.12 -0.42 -0.55 8.37 7.43 1s3hA1 LEU 270 HA -0.21 0.44 0.91 -0.75 4.35 4.74 1s3hA1 LEU 270 HB2 -0.38 -0.04 -0.08 -0.04 1.64 1.10 1s3hA1 LEU 270 HB3 -0.37 -0.07 -0.14 -0.04 1.64 1.02 1s3hA1 LEU 270 HG -0.14 -0.04 -0.18 -0.04 1.64 1.24 1s3hA1 LEU 270 HD13 -0.16 -0.03 -0.16 -0.04 0.93 0.55 1s3hA1 LEU 270 HD23 -0.39 0.06 -0.41 -0.04 0.89 0.10 1s3hA1 ASP 271 H -0.19 0.60 0.30 -0.55 8.40 8.56 1s3hA1 ASP 271 HA 0.00 0.11 0.73 -0.75 4.63 4.73 1s3hA1 ASP 271 HB2 -0.05 0.23 0.16 -0.04 2.71 3.02 1s3hA1 ASP 271 HB3 -0.07 -0.02 0.33 -0.04 2.70 2.89 1s3hA1 TYR 272 H 0.24 0.32 0.14 -0.55 8.29 8.45 1s3hA1 TYR 272 HA 0.01 0.01 0.26 -0.75 4.56 4.08 1s3hA1 TYR 272 HB2 -0.00 0.04 0.11 -0.04 3.06 3.16 1s3hA1 TYR 272 HB3 0.01 0.01 -0.00 -0.04 2.98 2.95 1s3hA1 TYR 272 HD2 0.01 -0.01 0.05 -0.04 7.15 7.15 1s3hA1 TYR 272 HE2 0.01 0.05 -0.01 -0.04 6.85 6.86 1s3hA1 ASP 273 H 0.10 0.14 -0.17 -0.55 8.40 7.93 1s3hA1 ASP 273 HA 0.10 0.10 0.47 -0.75 4.63 4.55 1s3hA1 ASP 273 HB2 0.04 0.04 0.08 -0.04 2.71 2.83 1s3hA1 ASP 273 HB3 0.05 0.01 0.06 -0.04 2.70 2.78 1s3hA1 ARG 274 H 0.03 0.16 -0.20 -0.55 8.46 7.90 1s3hA1 ARG 274 HA 0.04 0.05 0.40 -0.75 4.34 4.08 1s3hA1 ARG 274 HB2 -0.05 0.13 0.17 -0.04 1.90 2.11 1s3hA1 ARG 274 HB3 -0.01 0.03 -0.07 -0.04 1.80 1.71 1s3hA1 ARG 274 HG2 -0.00 -0.09 0.03 -0.04 1.67 1.57 1s3hA1 ARG 274 HG3 -0.02 0.25 -0.17 -0.04 1.67 1.68 1s3hA1 ARG 274 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1s3hA1 ARG 274 HD3 0.02 -0.08 -0.02 -0.04 3.22 3.10 1s3hA1 LEU 275 H -0.01 0.62 -0.07 -0.55 8.37 8.37 1s3hA1 LEU 275 HA 0.05 -0.03 0.32 -0.75 4.35 3.93 1s3hA1 LEU 275 HB2 0.03 0.18 0.06 -0.04 1.64 1.87 1s3hA1 LEU 275 HB3 0.03 -0.16 -0.02 -0.04 1.64 1.44 1s3hA1 LEU 275 HG -0.21 0.22 -0.17 -0.04 1.64 1.44 1s3hA1 LEU 275 HD13 -0.30 -0.03 -0.18 -0.04 0.93 0.39 1s3hA1 LEU 275 HD23 -0.14 -0.03 -0.08 -0.04 0.89 0.60 1s3hA1 HIS 276 H 0.17 0.46 -0.54 -0.55 8.41 7.96 1s3hA1 HIS 276 HA 0.07 -0.06 0.42 -0.75 4.63 4.31 1s3hA1 HIS 276 HB2 0.07 0.04 0.14 -0.04 3.26 3.47 1s3hA1 HIS 276 HB3 0.05 0.26 0.19 -0.04 3.20 3.65 1s3hA1 HIS 276 HD2 0.06 -0.04 0.04 -0.04 6.97 6.98 1s3hA1 HIS 276 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 1s3hA1 LYS 277 H 0.09 0.50 -0.10 -0.55 8.42 8.36 1s3hA1 LYS 277 HA -0.02 0.07 0.58 -0.75 4.32 4.20 1s3hA1 LYS 277 HB2 0.04 0.08 0.19 -0.04 1.87 2.15 1s3hA1 LYS 277 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 1s3hA1 LYS 277 HG2 0.08 -0.01 0.03 -0.04 1.46 1.51 1s3hA1 LYS 277 HG3 0.10 0.14 0.06 -0.04 1.46 1.72 1s3hA1 LYS 277 HD2 0.04 -0.02 0.01 -0.04 1.69 1.67 1s3hA1 LYS 277 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1s3hA1 LYS 277 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1s3hA1 LYS 277 HE3 0.05 0.01 -0.01 -0.04 2.99 2.99 1s3hA1 ILE 278 H 0.06 0.49 -0.06 -0.55 8.25 8.19 1s3hA1 ILE 278 HA 0.10 0.07 0.43 -0.75 4.18 4.03 1s3hA1 ILE 278 HB 0.14 0.06 0.11 -0.04 1.89 2.15 1s3hA1 ILE 278 HG12 0.10 0.03 0.02 -0.04 1.49 1.59 1s3hA1 ILE 278 HG13 0.07 0.08 -0.00 -0.04 1.21 1.32 1s3hA1 ILE 278 HG23 0.31 -0.03 -0.04 -0.04 0.93 1.14 1s3hA1 ILE 278 HD13 0.15 -0.02 -0.29 -0.04 0.88 0.68 1s3hA1 ARG 279 H 0.05 0.50 -0.25 -0.55 8.46 8.21 1s3hA1 ARG 279 HA 0.13 -0.12 0.32 -0.75 4.34 3.92 1s3hA1 ARG 279 HB2 0.05 -0.05 0.12 -0.04 1.90 1.97 1s3hA1 ARG 279 HB3 -0.07 0.19 0.16 -0.04 1.80 2.03 1s3hA1 ARG 279 HG2 0.01 0.10 -0.32 -0.04 1.67 1.42 1s3hA1 ARG 279 HG3 0.05 -0.27 -0.01 -0.04 1.67 1.41 1s3hA1 ARG 279 HD2 0.05 0.03 -0.07 -0.04 3.22 3.18 1s3hA1 ARG 279 HD3 0.06 -0.10 -0.02 -0.04 3.22 3.13 1s3hA1 ASP 280 H -0.12 0.48 -0.10 -0.55 8.40 8.11 1s3hA1 ASP 280 HA -0.04 0.02 0.39 -0.75 4.63 4.24 1s3hA1 ASP 280 HB2 -0.10 0.10 0.17 -0.04 2.71 2.84 1s3hA1 ASP 280 HB3 -0.06 -0.01 0.03 -0.04 2.70 2.63 1s3hA1 HIS 281 H 0.05 0.51 -0.30 -0.55 8.41 8.13 1s3hA1 HIS 281 HA -0.12 0.03 0.33 -0.75 4.63 4.11 1s3hA1 HIS 281 HB2 -0.14 0.08 0.10 -0.04 3.26 3.27 1s3hA1 HIS 281 HB3 -0.26 0.05 0.18 -0.04 3.20 3.12 1s3hA1 HIS 281 HD2 -1.84 -0.03 -0.15 -0.04 6.97 4.91 1s3hA1 HIS 281 HE1 -0.12 -0.03 -0.12 -0.04 7.75 7.44 1s3hA1 PHE 282 H 0.11 0.46 -0.09 -0.55 8.34 8.27 1s3hA1 PHE 282 HA -0.07 0.06 0.46 -0.75 4.62 4.33 1s3hA1 PHE 282 HB2 0.03 0.01 0.05 -0.04 3.15 3.20 1s3hA1 PHE 282 HB3 0.00 0.01 -0.02 -0.04 3.06 3.01 1s3hA1 PHE 282 HD2 0.04 0.09 0.02 -0.04 7.28 7.40 1s3hA1 PHE 282 HE2 0.04 -0.02 -0.05 -0.04 7.38 7.31 1s3hA1 PHE 282 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.26 1s3hA1 LYS 283 H 0.05 0.44 -0.28 -0.55 8.42 8.08 1s3hA1 LYS 283 HA 0.06 0.06 0.45 -0.75 4.32 4.13 1s3hA1 LYS 283 HB2 0.03 -0.06 0.08 -0.04 1.87 1.89 1s3hA1 LYS 283 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 1s3hA1 LYS 283 HG2 0.01 0.04 -0.13 -0.04 1.46 1.34 1s3hA1 LYS 283 HG3 0.03 -0.01 0.09 -0.04 1.46 1.53 1s3hA1 LYS 283 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 1s3hA1 LYS 283 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1s3hA1 LYS 283 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1s3hA1 LYS 283 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1s3hA1 ALA 284 H -0.08 0.50 -0.24 -0.55 8.40 8.04 1s3hA1 ALA 284 HA -0.02 0.05 0.54 -0.75 4.34 4.15 1s3hA1 ALA 284 HB3 -0.09 0.02 0.11 -0.04 1.41 1.40 1s3hA1 ILE 285 H -0.11 0.23 -0.15 -0.55 8.25 7.67 1s3hA1 ILE 285 HA 0.01 0.04 0.47 -0.75 4.18 3.95 1s3hA1 ILE 285 HB -0.14 0.05 0.19 -0.04 1.89 1.95 1s3hA1 ILE 285 HG12 -0.03 -0.08 0.03 -0.04 1.49 1.36 1s3hA1 ILE 285 HG13 -0.22 -0.02 -0.02 -0.04 1.21 0.91 1s3hA1 ILE 285 HG23 0.13 -0.01 -0.16 -0.04 0.93 0.85 1s3hA1 ILE 285 HD13 -0.50 0.06 0.02 -0.04 0.88 0.42 1s3hA1 ARG 286 H 0.07 0.69 -0.01 -0.55 8.46 8.66 1s3hA1 ARG 286 HA 0.14 -0.07 0.19 -0.75 4.34 3.84 1s3hA1 ARG 286 HB2 0.09 0.07 0.12 -0.04 1.90 2.14 1s3hA1 ARG 286 HB3 0.07 0.08 0.10 -0.04 1.80 2.02 1s3hA1 ARG 286 HG2 0.09 -0.04 -0.25 -0.04 1.67 1.44 1s3hA1 ARG 286 HG3 0.07 -0.09 -0.02 -0.04 1.67 1.59 1s3hA1 ARG 286 HD2 0.04 0.08 0.07 -0.04 3.22 3.37 1s3hA1 ARG 286 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 1s3hA1 PRO 287 HA 0.07 0.01 0.38 -0.51 4.44 4.40 1s3hA1 PRO 287 HB2 0.04 0.05 -0.01 -0.04 2.28 2.31 1s3hA1 PRO 287 HB3 0.03 -0.02 0.07 -0.04 2.02 2.05 1s3hA1 PRO 287 HG2 0.03 0.06 0.05 -0.04 2.03 2.12 1s3hA1 PRO 287 HG3 0.04 -0.03 0.06 -0.04 2.03 2.06 1s3hA1 PRO 287 HD2 0.05 0.29 -0.62 -0.04 3.68 3.36 1s3hA1 PRO 287 HD3 0.05 0.19 -0.07 -0.04 3.65 3.79 1s3hA1 LYS 288 H 0.12 0.51 -0.34 -0.55 8.42 8.16 1s3hA1 LYS 288 HA -0.01 -0.01 0.35 -0.75 4.32 3.89 1s3hA1 LYS 288 HB2 0.06 0.10 0.05 -0.04 1.87 2.04 1s3hA1 LYS 288 HB3 -0.13 0.06 0.14 -0.04 1.79 1.82 1s3hA1 LYS 288 HG2 -0.00 -0.10 -0.12 -0.04 1.46 1.19 1s3hA1 LYS 288 HG3 0.04 0.12 0.05 -0.04 1.46 1.62 1s3hA1 LYS 288 HD2 -0.02 0.14 0.03 -0.04 1.69 1.80 1s3hA1 LYS 288 HD3 0.01 -0.10 -0.02 -0.04 1.68 1.53 1s3hA1 LYS 288 HE2 0.08 0.06 0.07 -0.04 2.99 3.16 1s3hA1 LYS 288 HE3 0.11 -0.01 0.00 -0.04 2.99 3.05 1s3hA1 TYR 289 H 0.29 0.83 -0.37 -0.55 8.29 8.48 1s3hA1 TYR 289 HA 0.20 0.12 0.84 -0.75 4.56 4.96 1s3hA1 TYR 289 HB2 0.10 0.16 0.06 -0.04 3.06 3.33 1s3hA1 TYR 289 HB3 0.17 -0.04 0.11 -0.04 2.98 3.17 1s3hA1 TYR 289 HD2 0.02 0.13 -0.13 -0.04 7.15 7.12 1s3hA1 TYR 289 HE2 -0.02 0.19 -0.27 -0.04 6.85 6.71 1s3hA1 LYS 290 H 0.07 0.43 -0.21 -0.55 8.42 8.15 1s3hA1 LYS 290 HA 0.08 0.03 0.27 -0.75 4.32 3.95 1s3hA1 LYS 290 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1s3hA1 LYS 290 HB3 0.03 0.10 0.17 -0.04 1.79 2.05 1s3hA1 LYS 290 HG2 -0.01 0.05 0.08 -0.04 1.46 1.54 1s3hA1 LYS 290 HG3 -0.04 -0.03 -0.07 -0.04 1.46 1.28 1s3hA1 LYS 290 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 1s3hA1 LYS 290 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1s3hA1 LYS 290 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.85 1s3hA1 LYS 290 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1s3hA1 LYS 291 H -0.09 0.10 -0.28 -0.55 8.42 7.59 1s3hA1 LYS 291 HA -0.18 0.06 0.32 -0.75 4.32 3.77 1s3hA1 LYS 291 HB2 -0.63 0.05 -0.00 -0.04 1.87 1.24 1s3hA1 LYS 291 HB3 -0.50 0.01 0.10 -0.04 1.79 1.36 1s3hA1 LYS 291 HG2 -0.15 -0.06 0.02 -0.04 1.46 1.23 1s3hA1 LYS 291 HG3 -0.21 0.03 0.01 -0.04 1.46 1.25 1s3hA1 LYS 291 HD2 -0.16 0.01 0.02 -0.04 1.69 1.52 1s3hA1 LYS 291 HD3 -0.12 -0.00 -0.06 -0.04 1.68 1.46 1s3hA1 LYS 291 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.83 1s3hA1 LYS 291 HE3 -0.09 0.00 -0.01 -0.04 2.99 2.84 1s3hA1 PHE 292 H 0.12 0.53 -0.48 -0.55 8.34 7.96 1s3hA1 PHE 292 HA 0.00 0.23 1.01 -0.75 4.62 5.11 1s3hA1 PHE 292 HB2 0.09 0.04 -0.01 -0.04 3.15 3.22 1s3hA1 PHE 292 HB3 0.03 -0.12 -0.07 -0.04 3.06 2.86 1s3hA1 PHE 292 HD2 0.00 -0.01 -0.07 -0.04 7.28 7.16 1s3hA1 PHE 292 HE2 -0.14 0.02 -0.09 -0.04 7.38 7.13 1s3hA1 PHE 292 HZ -0.12 0.05 -0.02 -0.04 7.32 7.19 1s3hA1 GLU 293 H 0.08 0.37 -0.01 -0.55 8.60 8.49 1s3hA1 GLU 293 HA 0.09 0.31 0.64 -0.75 4.29 4.58 1s3hA1 GLU 293 HB2 0.04 0.02 0.09 -0.04 2.09 2.20 1s3hA1 GLU 293 HB3 0.05 -0.01 0.12 -0.04 1.99 2.10 1s3hA1 GLU 293 HG2 0.13 0.05 -0.05 -0.04 2.34 2.42 1s3hA1 GLU 293 HG3 0.07 -0.06 0.01 -0.04 2.34 2.32 1s3hA1 SER 294 H 0.04 0.12 0.23 -0.55 8.46 8.30 1s3hA1 SER 294 HA 0.02 0.14 0.65 -0.75 4.49 4.55 1s3hA1 SER 294 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1s3hA1 SER 294 HB3 0.01 -0.13 0.15 -0.04 3.93 3.91 1s3hA1 LYS 295 H 0.01 0.10 0.09 -0.55 8.42 8.06 1s3hA1 LYS 295 HA 0.01 0.29 0.93 -0.75 4.32 4.79 1s3hA1 LYS 295 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 1s3hA1 LYS 295 HB3 0.00 -0.02 0.17 -0.04 1.79 1.90 1s3hA1 LYS 295 HG2 0.01 0.06 -0.17 -0.04 1.46 1.31 1s3hA1 LYS 295 HG3 0.01 0.04 -0.47 -0.04 1.46 0.99 1s3hA1 LYS 295 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 1s3hA1 LYS 295 HD3 -0.00 0.06 -0.07 -0.04 1.68 1.62 1s3hA1 LYS 295 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.86 1s3hA1 LYS 295 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1s3hA1 THR 296 H 0.00 0.20 -0.16 -0.55 8.28 7.77 1s3hA1 THR 296 HA 0.00 0.17 0.87 -0.75 4.39 4.68 1s3hA1 THR 296 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 1s3hA1 THR 296 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.03 1s3hA1 LEU 297 H 0.00 0.17 0.10 -0.55 8.37 8.10 1s3hA1 LEU 297 HA -0.00 0.08 0.65 -0.75 4.35 4.32 1s3hA1 LEU 297 HB2 0.00 0.00 0.13 -0.04 1.64 1.73 1s3hA1 LEU 297 HB3 0.00 -0.02 -0.00 -0.04 1.64 1.58 1s3hA1 LEU 297 HG 0.01 0.04 -0.03 -0.04 1.64 1.61 1s3hA1 LEU 297 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1s3hA1 LEU 297 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 1s3hA1 VAL 298 H 0.00 0.13 0.07 -0.55 8.24 7.90 1s3hA1 VAL 298 HA -0.00 0.36 0.84 -0.75 4.13 4.57 1s3hA1 VAL 298 HB 0.01 -0.05 0.02 -0.04 2.12 2.07 1s3hA1 VAL 298 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.70 1s3hA1 VAL 298 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 1s3hA1 ASP 299 H -0.01 0.57 0.23 -0.55 8.40 8.64 1s3hA1 ASP 299 HA -0.00 0.05 0.70 -0.75 4.63 4.62 1s3hA1 ASP 299 HB2 -0.02 0.10 -0.21 -0.04 2.71 2.54 1s3hA1 ASP 299 HB3 -0.04 0.04 0.06 -0.04 2.70 2.72 1s3hA1 THR 300 H 0.02 0.21 0.15 -0.55 8.28 8.11 1s3hA1 THR 300 HA -0.07 0.21 0.82 -0.75 4.39 4.60 1s3hA1 THR 300 HB 0.35 0.01 0.15 -0.04 4.32 4.78 1s3hA1 THR 300 HG23 0.15 0.02 -0.00 -0.04 1.22 1.35 1s3hA1 SER 301 H -0.01 0.09 -0.05 -0.55 8.46 7.93 1s3hA1 SER 301 HA 0.03 0.11 0.37 -0.75 4.49 4.24 1s3hA1 SER 301 HB2 -0.00 0.07 0.05 -0.04 3.95 4.02 1s3hA1 SER 301 HB3 -0.00 0.04 0.13 -0.04 3.93 4.05 1s3hA1 ILE 302 H -0.13 0.13 -0.40 -0.55 8.25 7.30 1s3hA1 ILE 302 HA -0.07 -0.01 0.22 -0.75 4.18 3.57 1s3hA1 ILE 302 HB -0.15 -0.02 -0.07 -0.04 1.89 1.61 1s3hA1 ILE 302 HG12 -0.15 0.04 -0.21 -0.04 1.49 1.14 1s3hA1 ILE 302 HG13 -0.08 -0.11 -0.38 -0.04 1.21 0.60 1s3hA1 ILE 302 HG23 -0.53 0.04 -0.20 -0.04 0.93 0.21 1s3hA1 ILE 302 HD13 -0.11 0.01 -0.20 -0.04 0.88 0.54 1s3hA1 PHE 303 H -0.09 0.57 -0.41 -0.55 8.34 7.87 1s3hA1 PHE 303 HA 0.02 0.05 0.41 -0.75 4.62 4.34 1s3hA1 PHE 303 HB2 0.01 0.12 0.12 -0.04 3.15 3.37 1s3hA1 PHE 303 HB3 0.02 -0.00 0.05 -0.04 3.06 3.08 1s3hA1 PHE 303 HD2 0.02 0.03 0.06 -0.04 7.28 7.35 1s3hA1 PHE 303 HE2 0.04 0.06 0.01 -0.04 7.38 7.45 1s3hA1 PHE 303 HZ 0.03 -0.01 -0.10 -0.04 7.32 7.19 1s3hA1 LYS 304 H 0.10 0.44 -0.10 -0.55 8.42 8.30 1s3hA1 LYS 304 HA 0.08 0.17 0.77 -0.75 4.32 4.58 1s3hA1 LYS 304 HB2 0.07 -0.05 0.06 -0.04 1.87 1.91 1s3hA1 LYS 304 HB3 0.05 0.04 0.17 -0.04 1.79 2.02 1s3hA1 LYS 304 HG2 0.04 0.04 -0.25 -0.04 1.46 1.25 1s3hA1 LYS 304 HG3 0.04 0.00 0.05 -0.04 1.46 1.51 1s3hA1 LYS 304 HD2 0.03 -0.03 0.00 -0.04 1.69 1.66 1s3hA1 LYS 304 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 1s3hA1 LYS 304 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1s3hA1 LYS 304 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 1s3hA1 SER 305 H 0.03 0.24 0.07 -0.55 8.46 8.24 1s3hA1 SER 305 HA 0.03 0.26 0.68 -0.75 4.49 4.70 1s3hA1 SER 305 HB2 0.01 0.07 0.09 -0.04 3.95 4.09 1s3hA1 SER 305 HB3 0.01 -0.01 0.01 -0.04 3.93 3.91 1s3hA1 GLN 306 H 0.02 0.47 -0.07 -0.55 8.47 8.34 1s3hA1 GLN 306 HA 0.00 0.06 0.31 -0.75 4.36 3.99 1s3hA1 GLN 306 HB2 0.04 0.30 0.18 -0.04 2.15 2.63 1s3hA1 GLN 306 HB3 0.04 -0.08 0.22 -0.04 2.02 2.15 1s3hA1 GLN 306 HG2 0.04 0.01 -0.01 -0.04 2.40 2.39 1s3hA1 GLN 306 HG3 0.05 0.03 -0.33 -0.04 2.39 2.10 1s3hA1 GLN 306 HE21 0.11 -0.05 -0.00 -0.04 6.97 6.98 1s3hA1 GLN 306 HE22 0.06 0.07 -0.09 -0.04 7.69 7.69 1s3hA1 ILE 307 H -0.01 -0.03 -0.55 -0.55 8.25 7.11 1s3hA1 ILE 307 HA -0.01 0.27 0.93 -0.75 4.18 4.62 1s3hA1 ILE 307 HB -0.01 -0.09 -0.03 -0.04 1.89 1.73 1s3hA1 ILE 307 HG12 0.01 0.01 -0.15 -0.04 1.49 1.32 1s3hA1 ILE 307 HG13 0.01 0.34 -0.26 -0.04 1.21 1.26 1s3hA1 ILE 307 HG23 -0.01 -0.02 -0.25 -0.04 0.93 0.62 1s3hA1 ILE 307 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 1s3hA1 PRO 308 HA -0.07 0.07 0.49 -0.51 4.44 4.42 1s3hA1 PRO 308 HB2 -0.04 -0.16 0.05 -0.04 2.28 2.09 1s3hA1 PRO 308 HB3 -0.07 0.06 0.08 -0.04 2.02 2.06 1s3hA1 PRO 308 HG2 -0.03 0.22 0.12 -0.04 2.03 2.30 1s3hA1 PRO 308 HG3 -0.05 0.07 0.01 -0.04 2.03 2.02 1s3hA1 PRO 308 HD2 -0.02 0.02 0.21 -0.04 3.68 3.84 1s3hA1 PRO 308 HD3 -0.02 0.45 0.29 -0.04 3.65 4.33 1s3hA1 GLY 309 H -0.05 0.21 0.15 -0.55 8.43 8.19 1s3hA1 GLY 309 HA2 -0.02 0.08 0.32 -0.51 4.01 3.88 1s3hA1 GLY 309 HA3 -0.03 0.12 0.34 -0.51 4.01 3.93 1s3hA1 GLY 310 H -0.03 0.12 -0.16 -0.55 8.43 7.82 1s3hA1 GLY 310 HA2 -0.00 0.09 0.37 -0.51 4.01 3.96 1s3hA1 GLY 310 HA3 -0.01 0.07 0.26 -0.51 4.01 3.82 1s3hA1 MET 311 H -0.02 0.24 -0.31 -0.55 8.47 7.83 1s3hA1 MET 311 HA 0.00 0.03 0.40 -0.75 4.52 4.20 1s3hA1 MET 311 HB2 -0.01 -0.08 0.01 -0.04 2.15 2.04 1s3hA1 MET 311 HB3 -0.01 0.15 0.11 -0.04 2.03 2.24 1s3hA1 MET 311 HG2 -0.00 0.01 -0.25 -0.04 2.63 2.35 1s3hA1 MET 311 HG3 0.00 0.01 -0.05 -0.04 2.56 2.48 1s3hA1 MET 311 HE3 0.01 0.02 -0.03 -0.04 2.10 2.06 1s3hA1 LEU 312 H -0.01 0.53 -0.14 -0.55 8.37 8.20 1s3hA1 LEU 312 HA -0.00 0.05 0.29 -0.75 4.35 3.93 1s3hA1 LEU 312 HB2 -0.01 0.01 -0.15 -0.04 1.64 1.44 1s3hA1 LEU 312 HB3 -0.01 0.04 0.07 -0.04 1.64 1.69 1s3hA1 LEU 312 HG -0.00 -0.01 -0.22 -0.04 1.64 1.37 1s3hA1 LEU 312 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1s3hA1 LEU 312 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1s3hA1 SER 313 H -0.00 0.73 -0.07 -0.55 8.46 8.57 1s3hA1 SER 313 HA 0.00 0.00 0.34 -0.75 4.49 4.09 1s3hA1 SER 313 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.91 1s3hA1 SER 313 HB3 0.00 -0.01 0.06 -0.04 3.93 3.95 1s3hA1 ASN 314 H 0.01 0.46 -0.17 -0.55 8.53 8.29 1s3hA1 ASN 314 HA 0.02 -0.00 0.33 -0.75 4.76 4.35 1s3hA1 ASN 314 HB2 0.02 0.03 0.14 -0.04 2.88 3.02 1s3hA1 ASN 314 HB3 0.01 0.10 0.15 -0.04 2.79 3.01 1s3hA1 ASN 314 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 1s3hA1 ASN 314 HD22 0.01 0.05 -0.08 -0.04 7.74 7.67 1s3hA1 MET 315 H 0.01 0.47 -0.41 -0.55 8.47 7.99 1s3hA1 MET 315 HA 0.02 0.01 0.42 -0.75 4.52 4.21 1s3hA1 MET 315 HB2 0.01 0.15 0.13 -0.04 2.15 2.39 1s3hA1 MET 315 HB3 0.01 -0.05 -0.03 -0.04 2.03 1.92 1s3hA1 MET 315 HG2 -0.00 -0.08 -0.11 -0.04 2.63 2.40 1s3hA1 MET 315 HG3 0.00 0.25 0.03 -0.04 2.56 2.81 1s3hA1 MET 315 HE3 0.00 -0.00 -0.11 -0.04 2.10 1.95 1s3hA1 GLU 316 H 0.01 0.53 0.02 -0.55 8.60 8.62 1s3hA1 GLU 316 HA 0.01 -0.02 0.31 -0.75 4.29 3.83 1s3hA1 GLU 316 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 1s3hA1 GLU 316 HB3 0.01 0.11 0.15 -0.04 1.99 2.22 1s3hA1 GLU 316 HG2 0.01 0.01 -0.18 -0.04 2.34 2.13 1s3hA1 GLU 316 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 1s3hA1 SER 317 H 0.01 0.54 -0.30 -0.55 8.46 8.17 1s3hA1 SER 317 HA 0.01 -0.00 0.48 -0.75 4.49 4.23 1s3hA1 SER 317 HB2 0.02 -0.03 0.02 -0.04 3.95 3.91 1s3hA1 SER 317 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 1s3hA1 GLN 318 H 0.03 0.44 -0.06 -0.55 8.47 8.32 1s3hA1 GLN 318 HA 0.04 -0.01 0.35 -0.75 4.36 3.98 1s3hA1 GLN 318 HB2 0.05 0.14 0.14 -0.04 2.15 2.44 1s3hA1 GLN 318 HB3 0.08 -0.06 0.04 -0.04 2.02 2.04 1s3hA1 GLN 318 HG2 0.05 -0.07 0.06 -0.04 2.40 2.40 1s3hA1 GLN 318 HG3 0.03 0.43 0.21 -0.04 2.39 3.02 1s3hA1 GLN 318 HE21 0.00 -0.09 0.00 -0.04 6.97 6.85 1s3hA1 GLN 318 HE22 0.04 0.01 -0.00 -0.04 7.69 7.69 1s3hA1 LEU 319 H 0.02 0.40 -0.46 -0.55 8.37 7.79 1s3hA1 LEU 319 HA 0.02 0.09 0.33 -0.75 4.35 4.03 1s3hA1 LEU 319 HB2 0.01 0.12 0.13 -0.04 1.64 1.86 1s3hA1 LEU 319 HB3 0.01 -0.13 0.09 -0.04 1.64 1.58 1s3hA1 LEU 319 HG 0.02 0.12 -0.10 -0.04 1.64 1.64 1s3hA1 LEU 319 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1s3hA1 LEU 319 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1s3hA1 ARG 320 H 0.01 0.38 -0.06 -0.55 8.46 8.25 1s3hA1 ARG 320 HA 0.01 0.24 0.61 -0.75 4.34 4.44 1s3hA1 ARG 320 HB2 0.01 -0.06 0.08 -0.04 1.90 1.88 1s3hA1 ARG 320 HB3 0.01 -0.04 0.13 -0.04 1.80 1.86 1s3hA1 ARG 320 HG2 0.01 0.09 0.29 -0.04 1.67 2.02 1s3hA1 ARG 320 HG3 0.01 0.03 -0.02 -0.04 1.67 1.64 1s3hA1 ARG 320 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1s3hA1 ARG 320 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 1s3hA1 ALA 321 H 0.01 0.73 0.02 -0.55 8.40 8.62 1s3hA1 ALA 321 HA 0.01 -0.03 0.35 -0.75 4.34 3.91 1s3hA1 ALA 321 HB3 0.02 -0.00 0.07 -0.04 1.41 1.45 1s3hA1 GLN 322 H 0.01 0.13 -1.56 -0.55 8.47 6.51 1s3hA1 GLN 322 HA -0.01 0.07 0.71 -0.75 4.36 4.39 1s3hA1 GLN 322 HB2 0.00 -0.01 -0.11 -0.04 2.15 1.99 1s3hA1 GLN 322 HB3 0.01 0.10 0.03 -0.04 2.02 2.12 1s3hA1 GLN 322 HG2 -0.02 -0.03 0.10 -0.04 2.40 2.41 1s3hA1 GLN 322 HG3 -0.03 -0.03 0.04 -0.04 2.39 2.33 1s3hA1 GLN 322 HE21 -0.13 -0.07 -0.03 -0.04 6.97 6.70 1s3hA1 GLN 322 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.57 1s3hA1 GLY 323 H -0.00 0.33 -0.14 -0.55 8.43 8.07 1s3hA1 GLY 323 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.84 1s3hA1 GLY 323 HA3 -0.00 -0.08 0.39 -0.51 4.01 3.80 1s3hA1 ALA 324 H -0.00 0.10 0.22 -0.55 8.40 8.16 1s3hA1 ALA 324 HA -0.00 -0.13 0.40 -0.75 4.34 3.85 1s3hA1 ALA 324 HB3 -0.01 0.01 0.16 -0.04 1.41 1.53 1s3hA1 GLU 325 H 0.00 0.07 0.33 -0.55 8.60 8.45 1s3hA1 GLU 325 HA 0.01 0.22 0.54 -0.75 4.29 4.30 1s3hA1 GLU 325 HB2 0.01 -0.03 -0.05 -0.04 2.09 1.98 1s3hA1 GLU 325 HB3 0.01 0.20 -0.35 -0.04 1.99 1.81 1s3hA1 GLU 325 HG2 0.00 -0.08 -0.16 -0.04 2.34 2.07 1s3hA1 GLU 325 HG3 0.00 -0.01 -0.07 -0.04 2.34 2.22 1s3hA1 ASP 326 H 0.00 0.10 0.07 -0.55 8.40 8.01 1s3hA1 ASP 326 HA 0.00 0.05 0.36 -0.75 4.63 4.28 1s3hA1 ASP 326 HB2 -0.00 0.03 0.09 -0.04 2.71 2.78 1s3hA1 ASP 326 HB3 -0.00 0.03 0.13 -0.04 2.70 2.82 1s3hA1 LYS 327 H 0.00 0.16 -1.33 -0.55 8.42 6.70 1s3hA1 LYS 327 HA -0.00 0.05 0.53 -0.75 4.32 4.14 1s3hA1 LYS 327 HB2 -0.00 0.19 -0.01 -0.04 1.87 2.01 1s3hA1 LYS 327 HB3 -0.00 -0.06 0.16 -0.04 1.79 1.84 1s3hA1 LYS 327 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1s3hA1 LYS 327 HG3 -0.00 -0.07 -0.11 -0.04 1.46 1.24 1s3hA1 LYS 327 HD2 -0.01 0.14 0.02 -0.04 1.69 1.80 1s3hA1 LYS 327 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1s3hA1 LYS 327 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.88 1s3hA1 LYS 327 HE3 -0.01 0.06 0.03 -0.04 2.99 3.03 1s3hA1 MET 328 H 0.00 0.22 -0.61 -0.55 8.47 7.53 1s3hA1 MET 328 HA 0.00 0.04 0.38 -0.75 4.52 4.19 1s3hA1 MET 328 HB2 0.00 0.12 0.04 -0.04 2.15 2.27 1s3hA1 MET 328 HB3 0.00 -0.03 0.03 -0.04 2.03 1.99 1s3hA1 MET 328 HG2 0.00 -0.00 -0.05 -0.04 2.63 2.53 1s3hA1 MET 328 HG3 0.00 -0.02 -0.21 -0.04 2.56 2.29 1s3hA1 MET 328 HE3 0.00 -0.02 0.00 -0.04 2.10 2.04 1s3hA1 ASP 329 H 0.00 0.29 -0.16 -0.55 8.40 7.98 1s3hA1 ASP 329 HA 0.00 0.05 0.35 -0.75 4.63 4.28 1s3hA1 ASP 329 HB2 0.00 0.07 0.10 -0.04 2.71 2.83 1s3hA1 ASP 329 HB3 0.00 0.04 -0.04 -0.04 2.70 2.66 1s3hA1 GLU 330 H -0.00 0.22 -0.51 -0.55 8.60 7.76 1s3hA1 GLU 330 HA -0.01 0.09 0.48 -0.75 4.29 4.10 1s3hA1 GLU 330 HB2 -0.01 0.20 0.19 -0.04 2.09 2.43 1s3hA1 GLU 330 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 1s3hA1 GLU 330 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1s3hA1 GLU 330 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.30 1s3hA1 VAL 331 H -0.00 0.51 0.06 -0.55 8.24 8.25 1s3hA1 VAL 331 HA -0.01 0.09 0.45 -0.75 4.13 3.90 1s3hA1 VAL 331 HB 0.00 0.03 0.03 -0.04 2.12 2.15 1s3hA1 VAL 331 HG13 -0.00 0.00 -0.16 -0.04 0.97 0.77 1s3hA1 VAL 331 HG23 0.00 0.09 0.03 -0.04 0.95 1.04 1s3hA1 MET 332 H -0.00 0.58 -0.26 -0.55 8.47 8.24 1s3hA1 MET 332 HA 0.00 0.01 0.42 -0.75 4.52 4.20 1s3hA1 MET 332 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 1s3hA1 MET 332 HB3 0.00 0.08 0.04 -0.04 2.03 2.11 1s3hA1 MET 332 HG2 0.01 0.02 -0.02 -0.04 2.63 2.60 1s3hA1 MET 332 HG3 0.01 -0.02 0.11 -0.04 2.56 2.62 1s3hA1 MET 332 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 1s3hA1 ALA 333 H -0.00 0.28 -0.70 -0.55 8.40 7.43 1s3hA1 ALA 333 HA 0.01 0.15 0.79 -0.75 4.34 4.53 1s3hA1 ALA 333 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1s3hA1 GLU 334 H -0.01 0.21 -0.10 -0.55 8.60 8.14 1s3hA1 GLU 334 HA -0.02 0.06 0.55 -0.75 4.29 4.12 1s3hA1 GLU 334 HB2 -0.04 0.08 0.09 -0.04 2.09 2.18 1s3hA1 GLU 334 HB3 -0.03 0.07 0.19 -0.04 1.99 2.17 1s3hA1 GLU 334 HG2 -0.10 0.13 0.03 -0.04 2.34 2.36 1s3hA1 GLU 334 HG3 -0.08 -0.10 -0.09 -0.04 2.34 2.04 1s3hA1 VAL 335 H -0.00 0.40 -0.12 -0.55 8.24 7.97 1s3hA1 VAL 335 HA 0.00 -0.01 0.32 -0.75 4.13 3.68 1s3hA1 VAL 335 HB 0.02 0.17 0.03 -0.04 2.12 2.29 1s3hA1 VAL 335 HG13 0.03 -0.03 -0.20 -0.04 0.97 0.73 1s3hA1 VAL 335 HG23 0.00 0.09 0.04 -0.04 0.95 1.04 1s3hA1 PRO 336 HA 0.09 0.01 0.36 -0.51 4.44 4.39 1s3hA1 PRO 336 HB2 0.05 0.07 -0.00 -0.04 2.28 2.36 1s3hA1 PRO 336 HB3 0.09 0.00 0.04 -0.04 2.02 2.11 1s3hA1 PRO 336 HG2 0.04 0.09 0.07 -0.04 2.03 2.18 1s3hA1 PRO 336 HG3 0.05 0.09 0.06 -0.04 2.03 2.18 1s3hA1 PRO 336 HD2 0.02 0.15 -0.55 -0.04 3.68 3.26 1s3hA1 PRO 336 HD3 0.03 0.14 -0.01 -0.04 3.65 3.76 1s3hA1 ARG 337 H 0.03 0.29 -0.46 -0.55 8.46 7.77 1s3hA1 ARG 337 HA 0.02 0.01 0.47 -0.75 4.34 4.09 1s3hA1 ARG 337 HB2 0.00 0.16 0.16 -0.04 1.90 2.18 1s3hA1 ARG 337 HB3 0.03 -0.06 0.04 -0.04 1.80 1.75 1s3hA1 ARG 337 HG2 0.03 -0.05 0.02 -0.04 1.67 1.62 1s3hA1 ARG 337 HG3 0.02 0.08 0.05 -0.04 1.67 1.78 1s3hA1 ARG 337 HD2 0.00 -0.05 0.01 -0.04 3.22 3.15 1s3hA1 ARG 337 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1s3hA1 VAL 338 H 0.02 0.64 0.05 -0.55 8.24 8.40 1s3hA1 VAL 338 HA 0.18 -0.00 0.41 -0.75 4.13 3.96 1s3hA1 VAL 338 HB 0.03 0.07 0.14 -0.04 2.12 2.31 1s3hA1 VAL 338 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 1s3hA1 VAL 338 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.85 1s3hA1 ARG 339 H 0.03 0.81 -0.04 -0.55 8.46 8.70 1s3hA1 ARG 339 HA 0.03 -0.01 0.33 -0.75 4.34 3.94 1s3hA1 ARG 339 HB2 0.06 -0.01 0.01 -0.04 1.90 1.92 1s3hA1 ARG 339 HB3 0.04 0.12 0.11 -0.04 1.80 2.03 1s3hA1 ARG 339 HG2 0.06 -0.11 -0.22 -0.04 1.67 1.36 1s3hA1 ARG 339 HG3 0.08 0.04 -0.05 -0.04 1.67 1.70 1s3hA1 ARG 339 HD2 0.12 -0.01 -0.04 -0.04 3.22 3.24 1s3hA1 ARG 339 HD3 0.29 0.00 -0.02 -0.04 3.22 3.45 1s3hA1 LYS 340 H -0.20 0.60 -0.12 -0.55 8.42 8.15 1s3hA1 LYS 340 HA -1.80 -0.05 0.32 -0.75 4.32 2.04 1s3hA1 LYS 340 HB2 -0.25 0.04 0.15 -0.04 1.87 1.77 1s3hA1 LYS 340 HB3 -0.14 0.15 0.17 -0.04 1.79 1.93 1s3hA1 LYS 340 HG2 -0.16 -0.01 -0.22 -0.04 1.46 1.03 1s3hA1 LYS 340 HG3 -0.24 -0.04 0.01 -0.04 1.46 1.15 1s3hA1 LYS 340 HD2 0.14 -0.01 -0.00 -0.04 1.69 1.78 1s3hA1 LYS 340 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1s3hA1 LYS 340 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.99 1s3hA1 LYS 340 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.93 1s3hA1 ALA 341 H -0.07 0.47 -0.35 -0.55 8.40 7.90 1s3hA1 ALA 341 HA -0.06 -0.10 0.45 -0.75 4.34 3.87 1s3hA1 ALA 341 HB3 0.08 0.04 0.15 -0.04 1.41 1.63 1s3hA1 ALA 342 H -0.05 0.53 -0.18 -0.55 8.40 8.15 1s3hA1 ALA 342 HA -0.11 0.04 0.44 -0.75 4.34 3.95 1s3hA1 ALA 342 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 1s3hA1 GLY 343 H -0.19 0.40 -0.49 -0.55 8.43 7.60 1s3hA1 GLY 343 HA2 -0.05 0.11 0.09 -0.51 4.01 3.64 1s3hA1 GLY 343 HA3 -0.01 0.18 0.64 -0.51 4.01 4.31 1s3hA1 PHE 344 H -0.28 0.35 -0.17 -0.55 8.34 7.69 1s3hA1 PHE 344 HA 0.06 -0.03 0.09 -0.75 4.62 3.99 1s3hA1 PHE 344 HB2 0.08 0.18 -0.19 -0.04 3.15 3.18 1s3hA1 PHE 344 HB3 0.14 -0.08 0.05 -0.04 3.06 3.13 1s3hA1 PHE 344 HD2 0.04 0.06 -0.15 -0.04 7.28 7.18 1s3hA1 PHE 344 HE2 0.03 0.04 -0.02 -0.04 7.38 7.39 1s3hA1 PHE 344 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 1s3hA1 PRO 345 HA 0.14 0.21 0.53 -0.51 4.44 4.80 1s3hA1 PRO 345 HB2 0.07 0.02 -0.08 -0.04 2.28 2.25 1s3hA1 PRO 345 HB3 0.07 0.07 -0.02 -0.04 2.02 2.09 1s3hA1 PRO 345 HG2 0.07 -0.07 -0.11 -0.04 2.03 1.88 1s3hA1 PRO 345 HG3 0.05 0.01 -0.08 -0.04 2.03 1.97 1s3hA1 PRO 345 HD2 0.04 -0.00 -0.01 -0.04 3.68 3.66 1s3hA1 PRO 345 HD3 0.03 0.26 -0.54 -0.04 3.65 3.36 1s3hA1 PRO 346 HA -0.04 -0.02 0.35 -0.51 4.44 4.22 1s3hA1 PRO 346 HB2 0.04 -0.06 0.02 -0.04 2.28 2.24 1s3hA1 PRO 346 HB3 -0.03 0.03 -0.06 -0.04 2.02 1.92 1s3hA1 PRO 346 HG2 0.09 0.01 0.03 -0.04 2.03 2.11 1s3hA1 PRO 346 HG3 -0.01 0.05 0.01 -0.04 2.03 2.03 1s3hA1 PRO 346 HD2 0.08 0.32 0.35 -0.04 3.68 4.39 1s3hA1 PRO 346 HD3 0.13 0.20 0.22 -0.04 3.65 4.16 1s3hA1 LEU 347 H -0.01 0.12 0.09 -0.55 8.37 8.02 1s3hA1 LEU 347 HA 0.03 0.11 0.43 -0.75 4.35 4.17 1s3hA1 LEU 347 HB2 -0.01 -0.02 0.24 -0.04 1.64 1.81 1s3hA1 LEU 347 HB3 0.01 -0.10 0.14 -0.04 1.64 1.65 1s3hA1 LEU 347 HG 0.04 0.07 0.04 -0.04 1.64 1.74 1s3hA1 LEU 347 HD13 0.02 0.06 0.08 -0.04 0.93 1.05 1s3hA1 LEU 347 HD23 0.05 0.00 -0.17 -0.04 0.89 0.73 1s3hA1 VAL 348 H 0.03 0.52 0.00 -0.55 8.24 8.25 1s3hA1 VAL 348 HA -0.00 0.15 0.78 -0.75 4.13 4.30 1s3hA1 VAL 348 HB 0.04 -0.04 0.07 -0.04 2.12 2.15 1s3hA1 VAL 348 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 1s3hA1 VAL 348 HG23 0.09 0.07 -0.17 -0.04 0.95 0.90 1s3hA1 THR 349 H 0.02 0.16 0.09 -0.55 8.28 8.00 1s3hA1 THR 349 HA 0.02 -0.06 0.40 -0.75 4.39 4.00 1s3hA1 THR 349 HB 0.05 0.03 0.05 -0.04 4.32 4.41 1s3hA1 THR 349 HG23 0.02 0.03 -0.02 -0.04 1.22 1.21 1s3hA1 PRO 350 HA 0.00 -0.01 0.38 -0.51 4.44 4.30 1s3hA1 PRO 350 HB2 -0.04 0.01 0.03 -0.04 2.28 2.24 1s3hA1 PRO 350 HB3 -0.05 0.10 0.07 -0.04 2.02 2.10 1s3hA1 PRO 350 HG2 -0.17 0.04 -0.02 -0.04 2.03 1.84 1s3hA1 PRO 350 HG3 -0.26 0.11 0.03 -0.04 2.03 1.87 1s3hA1 PRO 350 HD2 -0.08 0.06 0.45 -0.04 3.68 4.07 1s3hA1 PRO 350 HD3 -0.08 0.15 -0.03 -0.04 3.65 3.65 1s3hA1 SER 351 H -0.00 0.27 -0.05 -0.55 8.46 8.13 1s3hA1 SER 351 HA 0.06 0.02 0.32 -0.75 4.49 4.12 1s3hA1 SER 351 HB2 0.04 0.08 0.14 -0.04 3.95 4.17 1s3hA1 SER 351 HB3 0.05 0.05 -0.07 -0.04 3.93 3.92 1s3hA1 SER 352 H 0.02 0.58 -0.34 -0.55 8.46 8.18 1s3hA1 SER 352 HA 0.03 0.09 0.21 -0.75 4.49 4.06 1s3hA1 SER 352 HB2 0.01 -0.01 -0.16 -0.04 3.95 3.75 1s3hA1 SER 352 HB3 0.01 0.09 -0.44 -0.04 3.93 3.55 1s3hA1 GLN 353 H 0.02 0.19 -0.25 -0.55 8.47 7.88 1s3hA1 GLN 353 HA 0.01 0.08 0.50 -0.75 4.36 4.19 1s3hA1 GLN 353 HB2 0.02 0.07 0.07 -0.04 2.15 2.27 1s3hA1 GLN 353 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 1s3hA1 GLN 353 HG2 0.02 0.07 -0.01 -0.04 2.40 2.44 1s3hA1 GLN 353 HG3 0.01 -0.03 -0.08 -0.04 2.39 2.25 1s3hA1 GLN 353 HE21 0.02 -0.09 0.00 -0.04 6.97 6.86 1s3hA1 GLN 353 HE22 0.01 0.02 -0.10 -0.04 7.69 7.59 1s3hA1 ILE 354 H 0.04 0.54 -0.12 -0.55 8.25 8.17 1s3hA1 ILE 354 HA 0.05 -0.05 0.30 -0.75 4.18 3.73 1s3hA1 ILE 354 HB 0.12 0.14 0.07 -0.04 1.89 2.18 1s3hA1 ILE 354 HG12 0.11 -0.09 -0.06 -0.04 1.49 1.41 1s3hA1 ILE 354 HG13 0.06 0.31 -0.03 -0.04 1.21 1.51 1s3hA1 ILE 354 HG23 0.21 -0.03 -0.23 -0.04 0.93 0.84 1s3hA1 ILE 354 HD13 0.18 -0.00 -0.19 -0.04 0.88 0.83 1s3hA1 VAL 355 H 0.07 0.73 -0.12 -0.55 8.24 8.37 1s3hA1 VAL 355 HA 0.12 0.03 0.38 -0.75 4.13 3.91 1s3hA1 VAL 355 HB 0.05 0.05 0.04 -0.04 2.12 2.23 1s3hA1 VAL 355 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 1s3hA1 VAL 355 HG23 0.12 0.02 -0.08 -0.04 0.95 0.98 1s3hA1 GLY 356 H 0.01 0.57 -0.12 -0.55 8.43 8.35 1s3hA1 GLY 356 HA2 -0.01 0.01 0.34 -0.51 4.01 3.83 1s3hA1 GLY 356 HA3 -0.01 0.07 0.32 -0.51 4.01 3.89 1s3hA1 THR 357 H -0.06 0.73 -0.07 -0.55 8.28 8.33 1s3hA1 THR 357 HA -0.11 0.03 0.40 -0.75 4.39 3.95 1s3hA1 THR 357 HB -0.17 0.07 0.16 -0.04 4.32 4.34 1s3hA1 THR 357 HG23 -0.56 -0.02 -0.11 -0.04 1.22 0.49 1s3hA1 GLN 358 H -0.22 0.49 -0.13 -0.55 8.47 8.07 1s3hA1 GLN 358 HA -0.50 -0.06 0.37 -0.75 4.36 3.42 1s3hA1 GLN 358 HB2 -0.38 -0.03 0.19 -0.04 2.15 1.89 1s3hA1 GLN 358 HB3 -0.34 0.14 0.14 -0.04 2.02 1.92 1s3hA1 GLN 358 HG2 -2.37 0.01 -0.02 -0.04 2.40 -0.02 1s3hA1 GLN 358 HG3 -0.49 0.02 -0.18 -0.04 2.39 1.70 1s3hA1 GLN 358 HE21 0.05 0.25 0.02 -0.04 6.97 7.25 1s3hA1 GLN 358 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.55 1s3hA1 ALA 359 H -0.13 0.58 -0.36 -0.55 8.40 7.95 1s3hA1 ALA 359 HA -0.10 -0.03 0.31 -0.75 4.34 3.77 1s3hA1 ALA 359 HB3 -0.04 0.06 0.07 -0.04 1.41 1.46 1s3hA1 VAL 360 H -0.05 0.53 -0.24 -0.55 8.24 7.93 1s3hA1 VAL 360 HA 0.04 0.01 0.51 -0.75 4.13 3.94 1s3hA1 VAL 360 HB 0.15 0.22 0.26 -0.04 2.12 2.70 1s3hA1 VAL 360 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.93 1s3hA1 VAL 360 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 1s3hA1 PHE 361 H 0.24 0.42 0.04 -0.55 8.34 8.49 1s3hA1 PHE 361 HA -0.04 -0.06 0.39 -0.75 4.62 4.15 1s3hA1 PHE 361 HB2 -0.07 0.09 0.16 -0.04 3.15 3.29 1s3hA1 PHE 361 HB3 -0.04 0.07 0.22 -0.04 3.06 3.27 1s3hA1 PHE 361 HD2 -0.02 -0.03 -0.07 -0.04 7.28 7.12 1s3hA1 PHE 361 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 1s3hA1 PHE 361 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1s3hA1 ASN 362 H 0.01 0.19 -1.24 -0.55 8.53 6.95 1s3hA1 ASN 362 HA -0.11 0.27 0.52 -0.75 4.76 4.69 1s3hA1 ASN 362 HB2 -0.14 0.24 0.08 -0.04 2.88 3.02 1s3hA1 ASN 362 HB3 -0.23 -0.06 -0.04 -0.04 2.79 2.42 1s3hA1 ASN 362 HD21 -1.68 -0.01 -0.05 -0.04 7.03 5.26 1s3hA1 ASN 362 HD22 -0.61 0.03 -0.03 -0.04 7.74 7.09 1s3hA1 VAL 363 H -0.01 0.39 0.10 -0.55 8.24 8.17 1s3hA1 VAL 363 HA -0.04 0.07 0.63 -0.75 4.13 4.04 1s3hA1 VAL 363 HB -0.00 0.06 0.19 -0.04 2.12 2.33 1s3hA1 VAL 363 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 1s3hA1 VAL 363 HG23 -0.03 0.00 -0.10 -0.04 0.95 0.78 1s3hA1 MET 364 H 0.01 0.29 -0.11 -0.55 8.47 8.11 1s3hA1 MET 364 HA -0.02 0.13 0.54 -0.75 4.52 4.42 1s3hA1 MET 364 HB2 -0.04 -0.17 0.16 -0.04 2.15 2.05 1s3hA1 MET 364 HB3 -0.07 0.01 0.05 -0.04 2.03 1.99 1s3hA1 MET 364 HG2 0.04 0.20 -0.05 -0.04 2.63 2.78 1s3hA1 MET 364 HG3 -0.00 -0.04 -0.10 -0.04 2.56 2.38 1s3hA1 MET 364 HE3 -0.00 0.03 -0.25 -0.04 2.10 1.84 1s3hA1 MET 365 H -0.07 0.07 0.06 -0.55 8.47 7.99 1s3hA1 MET 365 HA -0.05 0.02 0.33 -0.75 4.52 4.07 1s3hA1 MET 365 HB2 -0.04 0.13 0.18 -0.04 2.15 2.37 1s3hA1 MET 365 HB3 -0.04 -0.01 -0.02 -0.04 2.03 1.92 1s3hA1 MET 365 HG2 -0.10 0.00 0.01 -0.04 2.63 2.50 1s3hA1 MET 365 HG3 -0.10 -0.01 0.04 -0.04 2.56 2.45 1s3hA1 MET 365 HE3 -0.19 0.04 0.06 -0.04 2.10 1.97 1s3hA1 GLY 366 H -0.03 0.35 -0.17 -0.55 8.43 8.03 1s3hA1 GLY 366 HA2 -0.05 0.13 0.19 -0.51 4.01 3.78 1s3hA1 GLY 366 HA3 -0.03 0.10 0.51 -0.51 4.01 4.08 1s3hA1 GLU 367 H -0.09 0.15 0.13 -0.55 8.60 8.24 1s3hA1 GLU 367 HA -0.35 -0.00 0.46 -0.75 4.29 3.65 1s3hA1 GLU 367 HB2 -0.18 0.05 0.15 -0.04 2.09 2.07 1s3hA1 GLU 367 HB3 -0.13 -0.01 0.18 -0.04 1.99 1.99 1s3hA1 GLU 367 HG2 -0.55 -0.00 -0.19 -0.04 2.34 1.56 1s3hA1 GLU 367 HG3 -0.78 -0.01 -0.01 -0.04 2.34 1.50 1s3hA1 TYR 368 H -0.28 0.19 0.24 -0.55 8.29 7.89 1s3hA1 TYR 368 HA -0.03 0.02 0.17 -0.75 4.56 3.97 1s3hA1 TYR 368 HB2 0.01 0.18 -0.11 -0.04 3.06 3.10 1s3hA1 TYR 368 HB3 0.03 -0.02 0.05 -0.04 2.98 3.00 1s3hA1 TYR 368 HD2 -0.09 0.03 -0.10 -0.04 7.15 6.95 1s3hA1 TYR 368 HE2 -0.17 -0.01 -0.06 -0.04 6.85 6.56 1s3hA1 LYS 369 H 0.02 0.41 -0.70 -0.55 8.42 7.59 1s3hA1 LYS 369 HA 0.05 0.06 0.30 -0.75 4.32 3.97 1s3hA1 LYS 369 HB2 0.00 -0.03 -0.22 -0.04 1.87 1.58 1s3hA1 LYS 369 HB3 0.01 -0.02 -0.16 -0.04 1.79 1.57 1s3hA1 LYS 369 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.28 1s3hA1 LYS 369 HG3 0.01 -0.02 0.00 -0.04 1.46 1.42 1s3hA1 LYS 369 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 1s3hA1 LYS 369 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 1s3hA1 LYS 369 HE2 -0.02 0.13 0.02 -0.04 2.99 3.07 1s3hA1 LYS 369 HE3 -0.02 -0.12 -0.35 -0.04 2.99 2.45 1s3hA1 ARG 370 H 0.09 0.17 -0.36 -0.55 8.46 7.80 1s3hA1 ARG 370 HA 0.08 0.15 0.59 -0.75 4.34 4.40 1s3hA1 ARG 370 HB2 0.02 0.09 -0.15 -0.04 1.90 1.82 1s3hA1 ARG 370 HB3 0.03 -0.06 -0.01 -0.04 1.80 1.72 1s3hA1 ARG 370 HG2 0.17 -0.05 -0.43 -0.04 1.67 1.31 1s3hA1 ARG 370 HG3 0.06 0.07 -0.03 -0.04 1.67 1.73 1s3hA1 ARG 370 HD2 -0.04 0.03 -0.05 -0.04 3.22 3.12 1s3hA1 ARG 370 HD3 -0.13 -0.05 -0.06 -0.04 3.22 2.94 1s3hA1 MET 371 H 0.12 0.27 0.08 -0.55 8.47 8.39 1s3hA1 MET 371 HA 0.12 0.12 0.91 -0.75 4.52 4.92 1s3hA1 MET 371 HB2 0.15 0.07 0.01 -0.04 2.15 2.34 1s3hA1 MET 371 HB3 0.30 -0.09 0.03 -0.04 2.03 2.23 1s3hA1 MET 371 HG2 0.13 -0.03 -0.09 -0.04 2.63 2.59 1s3hA1 MET 371 HG3 0.16 0.07 -0.25 -0.04 2.56 2.50 1s3hA1 MET 371 HE3 0.06 0.01 -0.29 -0.04 2.10 1.83 1s3hA1 THR 372 H 0.03 0.07 0.15 -0.55 8.28 7.98 1s3hA1 THR 372 HA 0.14 0.20 0.51 -0.75 4.39 4.48 1s3hA1 THR 372 HB 0.03 -0.00 0.17 -0.04 4.32 4.48 1s3hA1 THR 372 HG23 -0.28 0.05 0.05 -0.04 1.22 1.00 1s3hA1 GLY 373 H 0.05 0.19 0.17 -0.55 8.43 8.30 1s3hA1 GLY 373 HA2 -0.01 0.20 0.41 -0.51 4.01 4.11 1s3hA1 GLY 373 HA3 -0.00 0.11 0.33 -0.51 4.01 3.93 1s3hA1 GLU 374 H 0.04 0.04 -0.14 -0.55 8.60 7.99 1s3hA1 GLU 374 HA 0.02 0.15 0.39 -0.75 4.29 4.09 1s3hA1 GLU 374 HB2 0.10 -0.05 0.05 -0.04 2.09 2.14 1s3hA1 GLU 374 HB3 0.19 0.04 -0.01 -0.04 1.99 2.17 1s3hA1 GLU 374 HG2 0.10 0.06 0.01 -0.04 2.34 2.47 1s3hA1 GLU 374 HG3 0.08 0.02 0.02 -0.04 2.34 2.42 1s3hA1 PHE 375 H 0.15 0.02 -0.20 -0.55 8.34 7.76 1s3hA1 PHE 375 HA -0.02 0.05 0.29 -0.75 4.62 4.19 1s3hA1 PHE 375 HB2 -0.05 0.00 0.12 -0.04 3.15 3.18 1s3hA1 PHE 375 HB3 -0.04 0.05 0.08 -0.04 3.06 3.11 1s3hA1 PHE 375 HD2 -0.04 0.01 -0.15 -0.04 7.28 7.07 1s3hA1 PHE 375 HE2 -0.16 0.05 -0.10 -0.04 7.38 7.13 1s3hA1 PHE 375 HZ -0.16 0.04 -0.08 -0.04 7.32 7.08 1s3hA1 ALA 376 H 0.07 0.49 -0.29 -0.55 8.40 8.12 1s3hA1 ALA 376 HA -0.13 0.03 0.29 -0.75 4.34 3.78 1s3hA1 ALA 376 HB3 -0.05 0.06 0.01 -0.04 1.41 1.39 1s3hA1 ASP 377 H -0.21 0.34 -0.52 -0.55 8.40 7.46 1s3hA1 ASP 377 HA -0.31 0.03 0.32 -0.75 4.63 3.91 1s3hA1 ASP 377 HB2 -0.45 0.18 0.20 -0.04 2.71 2.60 1s3hA1 ASP 377 HB3 -0.94 -0.12 -0.08 -0.04 2.70 1.53 1s3hA1 ILE 378 H -0.34 0.45 -0.15 -0.55 8.25 7.67 1s3hA1 ILE 378 HA -0.17 -0.07 0.47 -0.75 4.18 3.66 1s3hA1 ILE 378 HB -0.37 0.11 0.14 -0.04 1.89 1.72 1s3hA1 ILE 378 HG12 0.38 -0.07 -0.05 -0.04 1.49 1.72 1s3hA1 ILE 378 HG13 0.07 0.09 -0.04 -0.04 1.21 1.29 1s3hA1 ILE 378 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.69 1s3hA1 ILE 378 HD13 0.14 -0.02 -0.07 -0.04 0.88 0.88 1s3hA1 MET 379 H -0.49 0.50 -0.07 -0.55 8.47 7.87 1s3hA1 MET 379 HA -0.26 0.06 0.33 -0.75 4.52 3.90 1s3hA1 MET 379 HB2 -0.31 0.11 0.05 -0.04 2.15 1.96 1s3hA1 MET 379 HB3 -0.23 -0.04 -0.06 -0.04 2.03 1.66 1s3hA1 MET 379 HG2 -1.41 0.09 -0.04 -0.04 2.63 1.23 1s3hA1 MET 379 HG3 -0.54 -0.04 -0.13 -0.04 2.56 1.81 1s3hA1 MET 379 HE3 -0.16 0.00 -0.19 -0.04 2.10 1.71 1s3hA1 LEU 380 H -0.15 0.24 -0.42 -0.55 8.37 7.50 1s3hA1 LEU 380 HA -0.04 0.12 0.66 -0.75 4.35 4.34 1s3hA1 LEU 380 HB2 0.11 -0.06 -0.02 -0.04 1.64 1.63 1s3hA1 LEU 380 HB3 0.16 -0.04 -0.08 -0.04 1.64 1.64 1s3hA1 LEU 380 HG -0.11 0.29 -0.03 -0.04 1.64 1.75 1s3hA1 LEU 380 HD13 -0.11 -0.02 -0.28 -0.04 0.93 0.48 1s3hA1 LEU 380 HD23 -0.04 -0.01 -0.21 -0.04 0.89 0.58 1s3hA1 GLY 381 H -0.08 0.25 -0.23 -0.55 8.43 7.82 1s3hA1 GLY 381 HA2 -0.08 0.21 0.38 -0.51 4.01 4.02 1s3hA1 GLY 381 HA3 -0.12 0.32 0.77 -0.51 4.01 4.47 1s3hA1 TYR 382 H 0.09 0.52 0.14 -0.55 8.29 8.49 1s3hA1 TYR 382 HA -0.17 0.11 0.46 -0.75 4.56 4.20 1s3hA1 TYR 382 HB2 -0.37 0.01 0.10 -0.04 3.06 2.76 1s3hA1 TYR 382 HB3 -0.25 -0.05 0.11 -0.04 2.98 2.75 1s3hA1 TYR 382 HD2 -0.16 -0.03 -0.06 -0.04 7.15 6.86 1s3hA1 TYR 382 HE2 -0.09 0.07 -0.08 -0.04 6.85 6.71 1s3hA1 TYR 383 H -0.05 0.20 -0.33 -0.55 8.29 7.55 1s3hA1 TYR 383 HA -0.17 0.14 0.87 -0.75 4.56 4.65 1s3hA1 TYR 383 HB2 -0.03 0.09 -0.05 -0.04 3.06 3.03 1s3hA1 TYR 383 HB3 0.02 -0.09 0.06 -0.04 2.98 2.93 1s3hA1 TYR 383 HD2 -0.07 0.09 -0.10 -0.04 7.15 7.02 1s3hA1 TYR 383 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.70 1s3hA1 GLY 384 H -0.02 0.33 -0.33 -0.55 8.43 7.86 1s3hA1 GLY 384 HA2 -0.00 0.05 0.21 -0.51 4.01 3.75 1s3hA1 GLY 384 HA3 0.06 0.06 0.89 -0.51 4.01 4.51 1s3hA1 ALA 385 H 0.02 -0.03 0.11 -0.55 8.40 7.95 1s3hA1 ALA 385 HA -0.01 0.16 0.67 -0.75 4.34 4.40 1s3hA1 ALA 385 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 1s3hA1 SER 386 H -0.00 0.10 0.12 -0.55 8.46 8.13 1s3hA1 SER 386 HA 0.05 0.11 0.61 -0.75 4.49 4.50 1s3hA1 SER 386 HB2 0.01 0.13 0.09 -0.04 3.95 4.14 1s3hA1 SER 386 HB3 0.04 0.06 0.17 -0.04 3.93 4.15 1s3hA1 PRO 387 HA -0.00 0.01 0.49 -0.51 4.44 4.43 1s3hA1 PRO 387 HB2 0.09 0.11 0.04 -0.04 2.28 2.48 1s3hA1 PRO 387 HB3 -0.15 -0.11 0.06 -0.04 2.02 1.78 1s3hA1 PRO 387 HG2 0.31 0.07 0.09 -0.04 2.03 2.46 1s3hA1 PRO 387 HG3 0.17 0.06 0.07 -0.04 2.03 2.29 1s3hA1 PRO 387 HD2 0.14 0.24 -0.14 -0.04 3.68 3.87 1s3hA1 PRO 387 HD3 0.10 0.09 0.17 -0.04 3.65 3.97 1s3hA1 ALA 388 H 0.07 0.48 -0.09 -0.55 8.40 8.31 1s3hA1 ALA 388 HA 0.01 0.09 0.76 -0.75 4.34 4.45 1s3hA1 ALA 388 HB3 0.14 -0.02 -0.09 -0.04 1.41 1.40 1s3hA1 ASP 389 H 0.01 0.05 0.08 -0.55 8.40 8.00 1s3hA1 ASP 389 HA -0.01 0.02 0.37 -0.75 4.63 4.25 1s3hA1 ASP 389 HB2 0.00 -0.04 0.07 -0.04 2.71 2.70 1s3hA1 ASP 389 HB3 -0.01 0.07 0.05 -0.04 2.70 2.77 1s3hA1 ARG 390 H -0.03 0.06 0.16 -0.55 8.46 8.10 1s3hA1 ARG 390 HA -0.06 0.18 0.52 -0.75 4.34 4.23 1s3hA1 ARG 390 HB2 -0.06 -0.06 0.07 -0.04 1.90 1.80 1s3hA1 ARG 390 HB3 -0.09 0.07 0.08 -0.04 1.80 1.82 1s3hA1 ARG 390 HG2 -0.07 -0.04 -0.43 -0.04 1.67 1.09 1s3hA1 ARG 390 HG3 -0.05 -0.08 -0.03 -0.04 1.67 1.47 1s3hA1 ARG 390 HD2 -0.15 -0.13 0.02 -0.04 3.22 2.93 1s3hA1 ARG 390 HD3 -0.09 0.06 -0.02 -0.04 3.22 3.13 1s3hA1 ASP 391 H -0.06 0.39 0.28 -0.55 8.40 8.47 1s3hA1 ASP 391 HA -0.02 0.09 0.41 -0.75 4.63 4.35 1s3hA1 ASP 391 HB2 -0.02 0.11 0.21 -0.04 2.71 2.97 1s3hA1 ASP 391 HB3 -0.04 -0.07 0.25 -0.04 2.70 2.80 1s3hA1 PRO 392 HA -0.03 0.11 0.37 -0.51 4.44 4.38 1s3hA1 PRO 392 HB2 -0.01 -0.03 0.05 -0.04 2.28 2.25 1s3hA1 PRO 392 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1s3hA1 PRO 392 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 1s3hA1 PRO 392 HG3 -0.02 0.14 0.14 -0.04 2.03 2.25 1s3hA1 PRO 392 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.82 1s3hA1 PRO 392 HD3 -0.01 0.25 0.25 -0.04 3.65 4.09 1s3hA1 LYS 393 H -0.01 0.09 -0.33 -0.55 8.42 7.62 1s3hA1 LYS 393 HA -0.00 0.08 0.40 -0.75 4.32 4.04 1s3hA1 LYS 393 HB2 0.01 -0.11 0.12 -0.04 1.87 1.85 1s3hA1 LYS 393 HB3 0.02 0.06 0.01 -0.04 1.79 1.83 1s3hA1 LYS 393 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 1s3hA1 LYS 393 HG3 0.02 0.04 0.02 -0.04 1.46 1.51 1s3hA1 LYS 393 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1s3hA1 LYS 393 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1s3hA1 LYS 393 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1s3hA1 LYS 393 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1s3hA1 VAL 394 H -0.04 0.11 -0.04 -0.55 8.24 7.72 1s3hA1 VAL 394 HA -0.12 0.02 0.29 -0.75 4.13 3.57 1s3hA1 VAL 394 HB -0.14 0.14 0.05 -0.04 2.12 2.13 1s3hA1 VAL 394 HG13 -0.41 0.00 -0.08 -0.04 0.97 0.44 1s3hA1 VAL 394 HG23 -0.16 -0.01 0.04 -0.04 0.95 0.77 1s3hA1 VAL 395 H -0.07 0.38 -0.56 -0.55 8.24 7.44 1s3hA1 VAL 395 HA -0.10 0.05 0.33 -0.75 4.13 3.66 1s3hA1 VAL 395 HB -0.05 0.09 0.14 -0.04 2.12 2.27 1s3hA1 VAL 395 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1s3hA1 VAL 395 HG23 -0.07 0.12 -0.15 -0.04 0.95 0.80 1s3hA1 LYS 396 H -0.03 0.62 0.04 -0.55 8.42 8.49 1s3hA1 LYS 396 HA -0.02 -0.00 0.43 -0.75 4.32 3.97 1s3hA1 LYS 396 HB2 -0.01 0.04 0.21 -0.04 1.87 2.07 1s3hA1 LYS 396 HB3 -0.01 0.14 0.26 -0.04 1.79 2.14 1s3hA1 LYS 396 HG2 -0.00 -0.02 -0.14 -0.04 1.46 1.25 1s3hA1 LYS 396 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1s3hA1 LYS 396 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1s3hA1 LYS 396 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1s3hA1 LYS 396 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1s3hA1 LYS 396 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1s3hA1 LEU 397 H -0.02 0.52 -0.11 -0.55 8.37 8.21 1s3hA1 LEU 397 HA 0.01 -0.01 0.32 -0.75 4.35 3.92 1s3hA1 LEU 397 HB2 -0.03 0.09 0.09 -0.04 1.64 1.74 1s3hA1 LEU 397 HB3 0.03 0.03 -0.07 -0.04 1.64 1.59 1s3hA1 LEU 397 HG 0.02 -0.01 -0.06 -0.04 1.64 1.55 1s3hA1 LEU 397 HD13 0.09 -0.00 -0.08 -0.04 0.93 0.90 1s3hA1 LEU 397 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1s3hA1 ALA 398 H -0.04 0.51 -0.39 -0.55 8.40 7.93 1s3hA1 ALA 398 HA 0.00 -0.04 0.48 -0.75 4.34 4.03 1s3hA1 ALA 398 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 1s3hA1 GLU 399 H -0.03 0.56 -0.01 -0.55 8.60 8.58 1s3hA1 GLU 399 HA -0.03 0.16 0.48 -0.75 4.29 4.15 1s3hA1 GLU 399 HB2 -0.02 -0.02 0.15 -0.04 2.09 2.16 1s3hA1 GLU 399 HB3 -0.02 0.15 0.27 -0.04 1.99 2.35 1s3hA1 GLU 399 HG2 -0.01 -0.05 -0.15 -0.04 2.34 2.08 1s3hA1 GLU 399 HG3 -0.01 0.11 0.02 -0.04 2.34 2.42 1s3hA1 GLU 400 H -0.01 0.56 -0.17 -0.55 8.60 8.44 1s3hA1 GLU 400 HA -0.01 0.02 0.40 -0.75 4.29 3.95 1s3hA1 GLU 400 HB2 0.00 0.10 0.10 -0.04 2.09 2.25 1s3hA1 GLU 400 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 1s3hA1 GLU 400 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1s3hA1 GLU 400 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.31 1s3hA1 GLN 401 H 0.00 0.44 -0.11 -0.55 8.47 8.26 1s3hA1 GLN 401 HA 0.01 0.08 0.54 -0.75 4.36 4.23 1s3hA1 GLN 401 HB2 0.03 0.03 0.10 -0.04 2.15 2.27 1s3hA1 GLN 401 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 1s3hA1 GLN 401 HG2 0.03 -0.01 -0.08 -0.04 2.40 2.29 1s3hA1 GLN 401 HG3 0.02 0.00 0.16 -0.04 2.39 2.53 1s3hA1 GLN 401 HE21 0.09 -0.08 -0.14 -0.04 6.97 6.79 1s3hA1 GLN 401 HE22 0.06 0.15 -0.03 -0.04 7.69 7.82 1s3hA1 SER 402 H -0.02 0.38 -0.28 -0.55 8.46 8.00 1s3hA1 SER 402 HA -0.03 0.14 0.89 -0.75 4.49 4.74 1s3hA1 SER 402 HB2 -0.10 -0.09 0.04 -0.04 3.95 3.77 1s3hA1 SER 402 HB3 -0.06 -0.01 0.03 -0.04 3.93 3.84 1s3hA1 GLY 403 H -0.03 0.64 0.15 -0.55 8.43 8.64 1s3hA1 GLY 403 HA2 -0.02 0.03 0.35 -0.51 4.01 3.86 1s3hA1 GLY 403 HA3 -0.02 0.10 0.76 -0.51 4.01 4.34 1s3hA1 LYS 404 H -0.06 -0.02 -0.25 -0.55 8.42 7.53 1s3hA1 LYS 404 HA -0.03 0.08 0.62 -0.75 4.32 4.24 1s3hA1 LYS 404 HB2 -0.15 -0.02 -0.07 -0.04 1.87 1.59 1s3hA1 LYS 404 HB3 -0.14 0.06 -0.04 -0.04 1.79 1.63 1s3hA1 LYS 404 HG2 -0.17 0.01 -0.06 -0.04 1.46 1.19 1s3hA1 LYS 404 HG3 -0.16 0.02 -0.13 -0.04 1.46 1.15 1s3hA1 LYS 404 HD2 -0.47 -0.02 -0.09 -0.04 1.69 1.06 1s3hA1 LYS 404 HD3 -0.95 0.01 -0.06 -0.04 1.68 0.65 1s3hA1 LYS 404 HE2 -0.26 0.01 -0.03 -0.04 2.99 2.66 1s3hA1 LYS 404 HE3 -0.24 0.00 -0.03 -0.04 2.99 2.68 1s3hA1 LYS 405 H 0.06 0.09 0.13 -0.55 8.42 8.15 1s3hA1 LYS 405 HA 0.02 0.17 0.71 -0.75 4.32 4.45 1s3hA1 LYS 405 HB2 0.03 -0.04 0.03 -0.04 1.87 1.85 1s3hA1 LYS 405 HB3 0.01 0.04 0.07 -0.04 1.79 1.86 1s3hA1 LYS 405 HG2 0.00 0.06 -0.11 -0.04 1.46 1.37 1s3hA1 LYS 405 HG3 0.02 -0.02 0.04 -0.04 1.46 1.45 1s3hA1 LYS 405 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1s3hA1 LYS 405 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1s3hA1 LYS 405 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1s3hA1 LYS 405 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1s3hA1 PRO 406 HA 0.04 0.14 0.58 -0.51 4.44 4.68 1s3hA1 PRO 406 HB2 -0.03 -0.07 0.05 -0.04 2.28 2.19 1s3hA1 PRO 406 HB3 -0.03 0.13 0.14 -0.04 2.02 2.22 1s3hA1 PRO 406 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.01 1s3hA1 PRO 406 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 1s3hA1 PRO 406 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1s3hA1 PRO 406 HD3 0.00 0.15 0.26 -0.04 3.65 4.02 1s3hA1 ILE 407 H -0.16 0.57 0.34 -0.55 8.25 8.45 1s3hA1 ILE 407 HA -0.13 0.12 0.88 -0.75 4.18 4.30 1s3hA1 ILE 407 HB -0.26 -0.17 0.08 -0.04 1.89 1.50 1s3hA1 ILE 407 HG12 -0.82 -0.00 -0.18 -0.04 1.49 0.45 1s3hA1 ILE 407 HG13 -0.33 0.08 -0.35 -0.04 1.21 0.57 1s3hA1 ILE 407 HG23 -0.37 0.04 -0.12 -0.04 0.93 0.44 1s3hA1 ILE 407 HD13 -0.58 0.01 -0.13 -0.04 0.88 0.13 1s3hA1 THR 408 H -0.11 -0.08 0.18 -0.55 8.28 7.72 1s3hA1 THR 408 HA -0.09 0.27 0.82 -0.75 4.39 4.65 1s3hA1 THR 408 HB -0.05 -0.03 0.10 -0.04 4.32 4.30 1s3hA1 THR 408 HG23 -0.05 0.02 -0.28 -0.04 1.22 0.86 1s3hA1 GLN 409 H -0.10 -0.07 0.12 -0.55 8.47 7.87 1s3hA1 GLN 409 HA -0.05 0.15 0.70 -0.75 4.36 4.41 1s3hA1 GLN 409 HB2 -0.05 0.00 0.05 -0.04 2.15 2.11 1s3hA1 GLN 409 HB3 -0.07 0.05 -0.01 -0.04 2.02 1.94 1s3hA1 GLN 409 HG2 -0.04 0.04 0.02 -0.04 2.40 2.38 1s3hA1 GLN 409 HG3 -0.04 -0.02 0.07 -0.04 2.39 2.35 1s3hA1 GLN 409 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 1s3hA1 GLN 409 HE22 -0.03 0.01 0.00 -0.04 7.69 7.63 1s3hA1 ARG 410 H -0.03 0.10 0.11 -0.55 8.46 8.09 1s3hA1 ARG 410 HA -0.01 0.08 0.31 -0.75 4.34 3.96 1s3hA1 ARG 410 HB2 -0.01 0.04 0.14 -0.04 1.90 2.03 1s3hA1 ARG 410 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.82 1s3hA1 ARG 410 HG2 0.04 -0.23 -0.13 -0.04 1.67 1.31 1s3hA1 ARG 410 HG3 0.03 -0.00 -0.13 -0.04 1.67 1.53 1s3hA1 ARG 410 HD2 0.02 0.05 0.04 -0.04 3.22 3.29 1s3hA1 ARG 410 HD3 0.01 0.05 0.06 -0.04 3.22 3.29 1s3hA1 PRO 411 HA -0.16 0.14 0.39 -0.51 4.44 4.29 1s3hA1 PRO 411 HB2 -0.24 -0.10 0.02 -0.04 2.28 1.93 1s3hA1 PRO 411 HB3 -0.27 0.15 0.10 -0.04 2.02 1.95 1s3hA1 PRO 411 HG2 -0.16 -0.00 -0.32 -0.04 2.03 1.50 1s3hA1 PRO 411 HG3 -0.17 0.27 0.01 -0.04 2.03 2.09 1s3hA1 PRO 411 HD2 0.09 -0.03 0.09 -0.04 3.68 3.78 1s3hA1 PRO 411 HD3 -0.02 0.15 0.10 -0.04 3.65 3.84 1s3hA1 ALA 412 H 0.08 0.09 -0.26 -0.55 8.40 7.76 1s3hA1 ALA 412 HA 0.03 0.08 0.31 -0.75 4.34 4.00 1s3hA1 ALA 412 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 1s3hA1 ASP 413 H -0.03 0.55 -0.52 -0.55 8.40 7.86 1s3hA1 ASP 413 HA -0.03 -0.00 0.38 -0.75 4.63 4.22 1s3hA1 ASP 413 HB2 -0.05 0.31 0.03 -0.04 2.71 2.96 1s3hA1 ASP 413 HB3 -0.04 -0.01 0.00 -0.04 2.70 2.61 1s3hA1 LEU 414 H -0.03 0.36 -0.41 -0.55 8.37 7.74 1s3hA1 LEU 414 HA -0.02 0.14 0.71 -0.75 4.35 4.43 1s3hA1 LEU 414 HB2 -0.03 0.06 -0.02 -0.04 1.64 1.61 1s3hA1 LEU 414 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.63 1s3hA1 LEU 414 HG -0.08 0.00 -0.08 -0.04 1.64 1.44 1s3hA1 LEU 414 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 1s3hA1 LEU 414 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.65 1s3hA1 LEU 415 H -0.00 0.17 -0.21 -0.55 8.37 7.78 1s3hA1 LEU 415 HA 0.01 0.13 0.54 -0.75 4.35 4.28 1s3hA1 LEU 415 HB2 0.02 -0.03 0.08 -0.04 1.64 1.67 1s3hA1 LEU 415 HB3 0.03 -0.00 -0.01 -0.04 1.64 1.62 1s3hA1 LEU 415 HG -0.00 0.03 -0.05 -0.04 1.64 1.58 1s3hA1 LEU 415 HD13 0.02 -0.02 -0.34 -0.04 0.93 0.55 1s3hA1 LEU 415 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 1s3hA1 PRO 416 HA 0.03 0.14 0.61 -0.51 4.44 4.70 1s3hA1 PRO 416 HB2 0.03 0.05 0.10 -0.04 2.28 2.43 1s3hA1 PRO 416 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1s3hA1 PRO 416 HG2 0.04 0.00 -0.00 -0.04 2.03 2.03 1s3hA1 PRO 416 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 1s3hA1 PRO 416 HD2 0.02 0.01 0.24 -0.04 3.68 3.91 1s3hA1 PRO 416 HD3 0.02 0.30 0.25 -0.04 3.65 4.18 1s3hA1 PRO 417 HA 0.10 -0.11 0.47 -0.51 4.44 4.38 1s3hA1 PRO 417 HB2 0.07 0.05 0.07 -0.04 2.28 2.43 1s3hA1 PRO 417 HB3 0.09 -0.06 0.12 -0.04 2.02 2.13 1s3hA1 PRO 417 HG2 0.04 0.08 0.10 -0.04 2.03 2.21 1s3hA1 PRO 417 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 1s3hA1 PRO 417 HD2 0.04 0.14 0.23 -0.04 3.68 4.04 1s3hA1 PRO 417 HD3 0.03 0.22 0.23 -0.04 3.65 4.09 1s3hA1 GLU 418 H 0.19 -0.20 0.26 -0.55 8.60 8.31 1s3hA1 GLU 418 HA 0.10 0.24 0.81 -0.75 4.29 4.68 1s3hA1 GLU 418 HB2 0.12 0.03 0.07 -0.04 2.09 2.27 1s3hA1 GLU 418 HB3 0.11 0.24 -0.17 -0.04 1.99 2.13 1s3hA1 GLU 418 HG2 0.19 -0.12 0.08 -0.04 2.34 2.45 1s3hA1 GLU 418 HG3 0.25 -0.03 -0.18 -0.04 2.34 2.34 1s3hA1 TRP 419 H 0.34 -0.08 0.17 -0.55 7.97 7.85 1s3hA1 TRP 419 HA 0.09 0.11 0.31 -0.75 4.62 4.38 1s3hA1 TRP 419 HB2 0.07 -0.00 0.06 -0.04 3.23 3.32 1s3hA1 TRP 419 HB3 0.05 -0.02 0.11 -0.04 3.23 3.33 1s3hA1 TRP 419 HD1 0.04 0.02 -0.12 -0.04 7.22 7.11 1s3hA1 TRP 419 HE1 0.04 0.06 -0.06 -0.04 10.20 10.21 1s3hA1 TRP 419 HE3 0.09 -0.05 -0.03 -0.04 7.59 7.56 1s3hA1 TRP 419 HZ2 0.06 0.01 -0.01 -0.04 7.44 7.46 1s3hA1 TRP 419 HZ3 0.12 0.02 -0.10 -0.04 7.13 7.13 1s3hA1 TRP 419 HH2 0.08 0.02 -0.02 -0.04 7.19 7.24 1s3hA1 GLU 420 H 0.21 0.09 -0.16 -0.55 8.60 8.19 1s3hA1 GLU 420 HA -0.09 0.07 0.35 -0.75 4.29 3.87 1s3hA1 GLU 420 HB2 0.10 -0.05 0.05 -0.04 2.09 2.15 1s3hA1 GLU 420 HB3 0.03 0.10 -0.08 -0.04 1.99 1.99 1s3hA1 GLU 420 HG2 0.07 0.05 -0.01 -0.04 2.34 2.41 1s3hA1 GLU 420 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 1s3hA1 LYS 421 H 0.03 0.03 -0.36 -0.55 8.42 7.56 1s3hA1 LYS 421 HA -0.02 0.03 0.33 -0.75 4.32 3.91 1s3hA1 LYS 421 HB2 0.03 -0.02 0.08 -0.04 1.87 1.92 1s3hA1 LYS 421 HB3 0.05 0.08 0.14 -0.04 1.79 2.01 1s3hA1 LYS 421 HG2 0.05 0.02 -0.15 -0.04 1.46 1.34 1s3hA1 LYS 421 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1s3hA1 LYS 421 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 1s3hA1 LYS 421 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1s3hA1 LYS 421 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 1s3hA1 LYS 421 HE3 0.04 0.02 0.00 -0.04 2.99 3.00 1s3hA1 GLN 422 H -0.07 0.59 -0.16 -0.55 8.47 8.28 1s3hA1 GLN 422 HA 0.11 0.06 0.47 -0.75 4.36 4.24 1s3hA1 GLN 422 HB2 -0.29 0.01 0.15 -0.04 2.15 1.98 1s3hA1 GLN 422 HB3 -0.02 -0.00 -0.03 -0.04 2.02 1.93 1s3hA1 GLN 422 HG2 0.10 0.07 -0.09 -0.04 2.40 2.45 1s3hA1 GLN 422 HG3 0.16 -0.09 -0.07 -0.04 2.39 2.34 1s3hA1 GLN 422 HE21 0.12 0.07 -0.02 -0.04 6.97 7.10 1s3hA1 GLN 422 HE22 0.14 -0.05 -0.04 -0.04 7.69 7.69 1s3hA1 SER 423 H -0.54 0.80 0.08 -0.55 8.46 8.25 1s3hA1 SER 423 HA -0.43 -0.07 0.29 -0.75 4.49 3.53 1s3hA1 SER 423 HB2 -0.33 0.10 0.20 -0.04 3.95 3.88 1s3hA1 SER 423 HB3 -0.23 -0.00 -0.05 -0.04 3.93 3.61 1s3hA1 LYS 424 H -0.19 0.52 -0.14 -0.55 8.42 8.06 1s3hA1 LYS 424 HA -0.19 0.02 0.33 -0.75 4.32 3.72 1s3hA1 LYS 424 HB2 -0.10 0.02 0.10 -0.04 1.87 1.84 1s3hA1 LYS 424 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.62 1s3hA1 LYS 424 HG2 -0.09 0.38 0.09 -0.04 1.46 1.79 1s3hA1 LYS 424 HG3 -0.06 -0.05 -0.02 -0.04 1.46 1.29 1s3hA1 LYS 424 HD2 -0.07 0.01 -0.01 -0.04 1.69 1.58 1s3hA1 LYS 424 HD3 -0.10 -0.05 -0.04 -0.04 1.68 1.45 1s3hA1 LYS 424 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1s3hA1 LYS 424 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1s3hA1 GLU 425 H -0.15 0.36 -0.10 -0.55 8.60 8.16 1s3hA1 GLU 425 HA -0.18 -0.01 0.33 -0.75 4.29 3.67 1s3hA1 GLU 425 HB2 -0.11 0.09 0.19 -0.04 2.09 2.22 1s3hA1 GLU 425 HB3 -0.13 -0.04 0.02 -0.04 1.99 1.79 1s3hA1 GLU 425 HG2 -0.03 -0.10 0.09 -0.04 2.34 2.26 1s3hA1 GLU 425 HG3 0.01 0.59 0.24 -0.04 2.34 3.13 1s3hA1 ALA 426 H -0.50 0.62 -0.12 -0.55 8.40 7.85 1s3hA1 ALA 426 HA -0.74 0.02 0.39 -0.75 4.34 3.26 1s3hA1 ALA 426 HB3 -0.18 -0.01 0.02 -0.04 1.41 1.19 1s3hA1 ALA 427 H -0.64 0.49 -0.31 -0.55 8.40 7.40 1s3hA1 ALA 427 HA -1.72 -0.07 0.34 -0.75 4.34 2.14 1s3hA1 ALA 427 HB3 -0.43 0.03 0.12 -0.04 1.41 1.09 1s3hA1 THR 428 H -0.35 0.41 -0.54 -0.55 8.28 7.24 1s3hA1 THR 428 HA -0.14 0.10 0.66 -0.75 4.39 4.26 1s3hA1 THR 428 HB -0.09 -0.09 0.11 -0.04 4.32 4.21 1s3hA1 THR 428 HG23 -0.14 0.04 -0.05 -0.04 1.22 1.02 1s3hA1 LEU 429 H -0.21 0.42 -0.19 -0.55 8.37 7.85 1s3hA1 LEU 429 HA 0.01 0.04 0.59 -0.75 4.35 4.24 1s3hA1 LEU 429 HB2 0.16 0.04 0.11 -0.04 1.64 1.91 1s3hA1 LEU 429 HB3 0.26 0.03 -0.04 -0.04 1.64 1.84 1s3hA1 LEU 429 HG -0.15 0.09 0.05 -0.04 1.64 1.59 1s3hA1 LEU 429 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.03 1s3hA1 LEU 429 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 1s3hA1 LYS 430 H 0.03 0.11 0.15 -0.55 8.42 8.17 1s3hA1 LYS 430 HA 0.00 0.03 0.39 -0.75 4.32 3.99 1s3hA1 LYS 430 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 1s3hA1 LYS 430 HB3 0.02 -0.01 0.16 -0.04 1.79 1.91 1s3hA1 LYS 430 HG2 -0.01 0.07 -0.23 -0.04 1.46 1.25 1s3hA1 LYS 430 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1s3hA1 LYS 430 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.64 1s3hA1 LYS 430 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1s3hA1 LYS 430 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.97 1s3hA1 LYS 430 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1s3hA1 GLY 431 H -0.01 0.15 0.17 -0.55 8.43 8.19 1s3hA1 GLY 431 HA2 -0.05 -0.04 0.36 -0.51 4.01 3.76 1s3hA1 GLY 431 HA3 -0.01 0.43 0.83 -0.51 4.01 4.75 1s3hA1 PHE 432 H -0.05 0.45 -0.23 -0.55 8.34 7.96 1s3hA1 PHE 432 HA -1.01 -0.12 0.35 -0.75 4.62 3.08 1s3hA1 PHE 432 HB2 -0.36 0.18 0.12 -0.04 3.15 3.05 1s3hA1 PHE 432 HB3 -0.23 0.10 0.09 -0.04 3.06 2.98 1s3hA1 PHE 432 HD2 -0.27 0.09 -0.16 -0.04 7.28 6.90 1s3hA1 PHE 432 HE2 -0.08 0.00 -0.14 -0.04 7.38 7.12 1s3hA1 PHE 432 HZ -0.09 0.06 -0.16 -0.04 7.32 7.10 1s3hA1 ASN 433 H -0.95 -0.04 0.19 -0.55 8.53 7.18 1s3hA1 ASN 433 HA -0.27 0.34 0.86 -0.75 4.76 4.93 1s3hA1 ASN 433 HB2 -0.21 0.00 0.17 -0.04 2.88 2.80 1s3hA1 ASN 433 HB3 -0.23 0.16 0.09 -0.04 2.79 2.76 1s3hA1 ASN 433 HD21 -0.08 -0.11 -0.01 -0.04 7.03 6.79 1s3hA1 ASN 433 HD22 -0.11 0.12 0.01 -0.04 7.74 7.73 1s3hA1 GLY 434 H -2.32 0.06 -0.11 -0.55 8.43 5.52 1s3hA1 GLY 434 HA2 0.14 0.06 0.27 -0.51 4.01 3.97 1s3hA1 GLY 434 HA3 -0.13 0.23 0.57 -0.51 4.01 4.18 1s3hA1 THR 435 H -0.40 0.02 -0.34 -0.55 8.28 7.01 1s3hA1 THR 435 HA -0.07 0.21 0.49 -0.75 4.39 4.26 1s3hA1 THR 435 HB -0.16 -0.08 0.09 -0.04 4.32 4.13 1s3hA1 THR 435 HG23 -0.14 0.08 -0.02 -0.04 1.22 1.10 1s3hA1 ASP 436 H -0.01 0.24 0.15 -0.55 8.40 8.24 1s3hA1 ASP 436 HA 0.39 0.12 0.43 -0.75 4.63 4.81 1s3hA1 ASP 436 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 1s3hA1 ASP 436 HB3 0.26 0.00 0.00 -0.04 2.70 2.92 1s3hA1 GLU 437 H -0.26 0.13 -0.14 -0.55 8.60 7.78 1s3hA1 GLU 437 HA -0.71 0.08 0.27 -0.75 4.29 3.18 1s3hA1 GLU 437 HB2 -0.41 -0.05 0.01 -0.04 2.09 1.60 1s3hA1 GLU 437 HB3 -1.13 0.01 -0.07 -0.04 1.99 0.75 1s3hA1 GLU 437 HG2 -0.81 0.06 -0.02 -0.04 2.34 1.54 1s3hA1 GLU 437 HG3 -2.08 0.04 0.00 -0.04 2.34 0.26 1s3hA1 ASP 438 H -0.09 0.13 -0.42 -0.55 8.40 7.47 1s3hA1 ASP 438 HA 0.46 0.06 0.39 -0.75 4.63 4.80 1s3hA1 ASP 438 HB2 -0.42 -0.01 0.08 -0.04 2.71 2.32 1s3hA1 ASP 438 HB3 -0.28 0.09 -0.05 -0.04 2.70 2.41 1s3hA1 VAL 439 H 0.24 0.36 -0.19 -0.55 8.24 8.10 1s3hA1 VAL 439 HA 0.36 0.06 0.32 -0.75 4.13 4.12 1s3hA1 VAL 439 HB 0.16 0.06 0.11 -0.04 2.12 2.41 1s3hA1 VAL 439 HG13 -0.67 -0.01 -0.22 -0.04 0.97 0.03 1s3hA1 VAL 439 HG23 0.15 0.06 -0.04 -0.04 0.95 1.07 1s3hA1 LEU 440 H 0.40 0.65 -0.25 -0.55 8.37 8.62 1s3hA1 LEU 440 HA 0.41 -0.01 0.39 -0.75 4.35 4.38 1s3hA1 LEU 440 HB2 0.61 0.19 0.11 -0.04 1.64 2.50 1s3hA1 LEU 440 HB3 0.64 -0.06 -0.04 -0.04 1.64 2.14 1s3hA1 LEU 440 HG 0.55 0.06 -0.10 -0.04 1.64 2.10 1s3hA1 LEU 440 HD13 0.24 -0.02 -0.19 -0.04 0.93 0.92 1s3hA1 LEU 440 HD23 0.47 -0.02 -0.05 -0.04 0.89 1.25 1s3hA1 THR 441 H 0.61 0.48 -0.14 -0.55 8.28 8.67 1s3hA1 THR 441 HA 0.72 -0.03 0.31 -0.75 4.39 4.63 1s3hA1 THR 441 HB 0.66 0.20 0.17 -0.04 4.32 5.31 1s3hA1 THR 441 HG23 0.31 -0.01 -0.09 -0.04 1.22 1.39 1s3hA1 TYR 442 H 0.56 0.45 -0.34 -0.55 8.29 8.42 1s3hA1 TYR 442 HA 0.19 0.04 0.28 -0.75 4.56 4.32 1s3hA1 TYR 442 HB2 0.42 -0.01 0.04 -0.04 3.06 3.47 1s3hA1 TYR 442 HB3 0.25 0.10 0.10 -0.04 2.98 3.39 1s3hA1 TYR 442 HD2 0.11 -0.00 -0.08 -0.04 7.15 7.13 1s3hA1 TYR 442 HE2 0.04 0.03 -0.02 -0.04 6.85 6.86 1s3hA1 ALA 443 H 0.28 0.46 -0.15 -0.55 8.40 8.45 1s3hA1 ALA 443 HA 0.02 0.03 0.41 -0.75 4.34 4.05 1s3hA1 ALA 443 HB3 0.15 -0.02 0.07 -0.04 1.41 1.57 1s3hA1 LEU 444 H 0.10 0.63 -0.19 -0.55 8.37 8.36 1s3hA1 LEU 444 HA -0.14 -0.02 0.53 -0.75 4.35 3.98 1s3hA1 LEU 444 HB2 -0.01 0.08 0.03 -0.04 1.64 1.70 1s3hA1 LEU 444 HB3 -0.68 -0.02 -0.09 -0.04 1.64 0.81 1s3hA1 LEU 444 HG -0.08 0.11 -0.02 -0.04 1.64 1.60 1s3hA1 LEU 444 HD13 -0.27 -0.03 -0.14 -0.04 0.93 0.45 1s3hA1 LEU 444 HD23 -0.54 -0.03 -0.09 -0.04 0.89 0.18 1s3hA1 PHE 445 H 0.14 0.55 -0.20 -0.55 8.34 8.28 1s3hA1 PHE 445 HA -0.01 0.17 0.89 -0.75 4.62 4.92 1s3hA1 PHE 445 HB2 0.04 0.06 0.17 -0.04 3.15 3.38 1s3hA1 PHE 445 HB3 -0.03 -0.15 0.14 -0.04 3.06 2.99 1s3hA1 PHE 445 HD2 0.06 0.02 -0.03 -0.04 7.28 7.28 1s3hA1 PHE 445 HE2 -0.16 -0.06 -0.07 -0.04 7.38 7.05 1s3hA1 PHE 445 HZ -0.07 0.07 0.05 -0.04 7.32 7.32 1s3hA1 PRO 446 HA -0.39 0.11 0.44 -0.51 4.44 4.08 1s3hA1 PRO 446 HB2 -0.18 -0.04 0.02 -0.04 2.28 2.04 1s3hA1 PRO 446 HB3 -0.32 0.01 0.08 -0.04 2.02 1.75 1s3hA1 PRO 446 HG2 -0.13 -0.02 0.04 -0.04 2.03 1.88 1s3hA1 PRO 446 HG3 -0.25 0.20 0.08 -0.04 2.03 2.02 1s3hA1 PRO 446 HD2 -0.28 0.01 0.07 -0.04 3.68 3.43 1s3hA1 PRO 446 HD3 -0.03 0.21 -0.59 -0.04 3.65 3.21 1s3hA1 GLN 447 H -0.05 0.07 -0.28 -0.55 8.47 7.65 1s3hA1 GLN 447 HA 0.01 0.11 0.42 -0.75 4.36 4.14 1s3hA1 GLN 447 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.10 1s3hA1 GLN 447 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1s3hA1 GLN 447 HG2 -0.13 -0.06 0.04 -0.04 2.40 2.20 1s3hA1 GLN 447 HG3 -0.09 0.02 0.02 -0.04 2.39 2.29 1s3hA1 GLN 447 HE21 -0.06 0.01 -0.02 -0.04 6.97 6.87 1s3hA1 GLN 447 HE22 -0.15 -0.00 -0.01 -0.04 7.69 7.49 1s3hA1 VAL 448 H 0.08 0.12 -0.15 -0.55 8.24 7.73 1s3hA1 VAL 448 HA 0.03 0.14 0.66 -0.75 4.13 4.20 1s3hA1 VAL 448 HB -0.01 0.02 0.02 -0.04 2.12 2.10 1s3hA1 VAL 448 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.64 1s3hA1 VAL 448 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 1s3hA1 ALA 449 H 0.08 0.69 0.06 -0.55 8.40 8.69 1s3hA1 ALA 449 HA -0.24 -0.08 0.24 -0.75 4.34 3.51 1s3hA1 ALA 449 HB3 0.11 0.04 -0.05 -0.04 1.41 1.47 1s3hA1 PRO 450 HA 0.19 0.04 0.42 -0.51 4.44 4.58 1s3hA1 PRO 450 HB2 0.09 -0.00 0.10 -0.04 2.28 2.42 1s3hA1 PRO 450 HB3 0.11 -0.01 0.06 -0.04 2.02 2.14 1s3hA1 PRO 450 HG2 0.13 0.09 0.05 -0.04 2.03 2.26 1s3hA1 PRO 450 HG3 0.21 -0.02 0.02 -0.04 2.03 2.20 1s3hA1 PRO 450 HD2 0.08 0.16 -0.72 -0.04 3.68 3.17 1s3hA1 PRO 450 HD3 0.17 0.16 -0.10 -0.04 3.65 3.84 1s3hA1 VAL 451 H 0.08 0.24 -0.00 -0.55 8.24 8.01 1s3hA1 VAL 451 HA 0.10 0.01 0.36 -0.75 4.13 3.84 1s3hA1 VAL 451 HB 0.10 0.08 0.15 -0.04 2.12 2.42 1s3hA1 VAL 451 HG13 0.23 -0.00 -0.05 -0.04 0.97 1.11 1s3hA1 VAL 451 HG23 0.09 -0.00 0.10 -0.04 0.95 1.09 1s3hA1 PHE 452 H 0.14 0.56 -0.32 -0.55 8.34 8.17 1s3hA1 PHE 452 HA 0.07 0.08 0.48 -0.75 4.62 4.50 1s3hA1 PHE 452 HB2 -0.07 0.17 0.03 -0.04 3.15 3.23 1s3hA1 PHE 452 HB3 -0.20 0.02 -0.01 -0.04 3.06 2.84 1s3hA1 PHE 452 HD2 -0.11 0.03 -0.06 -0.04 7.28 7.10 1s3hA1 PHE 452 HE2 0.10 0.00 -0.37 -0.04 7.38 7.07 1s3hA1 PHE 452 HZ 0.07 -0.15 -0.36 -0.04 7.32 6.84 1s3hA1 PHE 453 H -0.08 0.75 0.04 -0.55 8.34 8.50 1s3hA1 PHE 453 HA -0.38 -0.10 0.32 -0.75 4.62 3.71 1s3hA1 PHE 453 HB2 0.04 0.19 0.13 -0.04 3.15 3.47 1s3hA1 PHE 453 HB3 -0.01 -0.04 -0.15 -0.04 3.06 2.82 1s3hA1 PHE 453 HD2 -0.02 0.01 -0.12 -0.04 7.28 7.10 1s3hA1 PHE 453 HE2 0.29 -0.06 -0.05 -0.04 7.38 7.52 1s3hA1 PHE 453 HZ 0.35 0.11 0.05 -0.04 7.32 7.78 1s3hA1 GLU 454 H 0.03 0.29 -0.58 -0.55 8.60 7.80 1s3hA1 GLU 454 HA -0.05 0.10 0.52 -0.75 4.29 4.10 1s3hA1 GLU 454 HB2 -0.04 0.04 0.07 -0.04 2.09 2.11 1s3hA1 GLU 454 HB3 -0.22 0.10 0.08 -0.04 1.99 1.91 1s3hA1 GLU 454 HG2 -0.36 -0.01 -0.06 -0.04 2.34 1.86 1s3hA1 GLU 454 HG3 -0.11 -0.05 0.07 -0.04 2.34 2.21 1s3hA1 HIS 455 H 0.01 0.34 -0.11 -0.55 8.41 8.11 1s3hA1 HIS 455 HA 0.03 0.15 0.85 -0.75 4.63 4.90 1s3hA1 HIS 455 HB2 0.08 0.09 0.14 -0.04 3.26 3.53 1s3hA1 HIS 455 HB3 0.08 -0.03 0.05 -0.04 3.20 3.25 1s3hA1 HIS 455 HD2 0.08 0.19 0.07 -0.04 6.97 7.26 1s3hA1 HIS 455 HE1 0.05 -0.05 -0.02 -0.04 7.75 7.69 1s3hA1 ARG 456 H -0.18 0.60 0.04 -0.55 8.46 8.37 1s3hA1 ARG 456 HA -0.02 0.10 0.27 -0.75 4.34 3.93 1s3hA1 ARG 456 HB2 -0.96 0.03 -0.01 -0.04 1.90 0.92 1s3hA1 ARG 456 HB3 -0.25 0.06 0.03 -0.04 1.80 1.60 1s3hA1 ARG 456 HG2 -0.05 0.03 -0.31 -0.04 1.67 1.29 1s3hA1 ARG 456 HG3 0.02 -0.03 -0.05 -0.04 1.67 1.58 1s3hA1 ARG 456 HD2 0.05 -0.08 -0.06 -0.04 3.22 3.09 1s3hA1 ARG 456 HD3 -0.04 -0.08 -0.10 -0.04 3.22 2.96 1s3hA1 ALA 457 H -0.04 0.17 -0.37 -0.55 8.40 7.61 1s3hA1 ALA 457 HA -0.00 -0.02 0.35 -0.75 4.34 3.91 1s3hA1 ALA 457 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1s3hA1 GLU 458 H 0.07 0.85 -0.23 -0.55 8.60 8.74 1s3hA1 GLU 458 HA 0.09 -0.07 0.43 -0.75 4.29 3.98 1s3hA1 GLU 458 HB2 0.15 0.14 0.06 -0.04 2.09 2.39 1s3hA1 GLU 458 HB3 0.24 -0.10 0.10 -0.04 1.99 2.19 1s3hA1 GLU 458 HG2 0.14 -0.10 0.06 -0.04 2.34 2.40 1s3hA1 GLU 458 HG3 0.16 0.06 0.15 -0.04 2.34 2.67 1s3hA1 GLY 459 H 0.01 0.55 -0.23 -0.55 8.43 8.22 1s3hA1 GLY 459 HA2 0.01 -0.07 0.38 -0.51 4.01 3.82 1s3hA1 GLY 459 HA3 0.03 0.08 0.70 -0.51 4.01 4.31 1s3hA1 PRO 460 HA -0.18 0.39 0.45 -0.51 4.44 4.59 1s3hA1 PRO 460 HB2 -0.01 -0.05 0.05 -0.04 2.28 2.23 1s3hA1 PRO 460 HB3 -0.02 -0.11 0.08 -0.04 2.02 1.94 1s3hA1 PRO 460 HG2 0.02 -0.00 0.08 -0.04 2.03 2.08 1s3hA1 PRO 460 HG3 0.00 -0.08 0.09 -0.04 2.03 1.99 1s3hA1 PRO 460 HD2 0.01 0.08 0.25 -0.04 3.68 3.98 1s3hA1 PRO 460 HD3 0.01 0.04 0.22 -0.04 3.65 3.88 1s3hA1 HIS 461 H -0.04 0.59 0.31 -0.55 8.41 8.73 1s3hA1 HIS 461 HA 0.02 0.12 0.82 -0.75 4.63 4.85 1s3hA1 HIS 461 HB2 0.03 0.03 -0.05 -0.04 3.26 3.24 1s3hA1 HIS 461 HB3 0.02 -0.09 0.13 -0.04 3.20 3.22 1s3hA1 HIS 461 HD2 0.02 -0.05 -0.13 -0.04 6.97 6.76 1s3hA1 HIS 461 HE1 0.04 0.05 -0.18 -0.04 7.75 7.62 1s3hA1 SER 462 H 0.11 0.28 0.20 -0.55 8.46 8.51 1s3hA1 SER 462 HA 0.06 0.16 0.89 -0.75 4.49 4.84 1s3hA1 SER 462 HB2 0.05 -0.04 -0.04 -0.04 3.95 3.88 1s3hA1 SER 462 HB3 0.02 0.05 0.09 -0.04 3.93 4.06 1s3hA1 VAL 463 H 0.01 0.21 0.11 -0.55 8.24 8.02 1s3hA1 VAL 463 HA 0.04 0.21 0.84 -0.75 4.13 4.46 1s3hA1 VAL 463 HB 0.15 -0.01 0.17 -0.04 2.12 2.39 1s3hA1 VAL 463 HG13 0.06 0.01 -0.04 -0.04 0.97 0.96 1s3hA1 VAL 463 HG23 -0.09 -0.00 -0.05 -0.04 0.95 0.76 1s3hA1 ALA 464 H -0.09 -0.08 -0.24 -0.55 8.40 7.44 1s3hA1 ALA 464 HA -0.13 0.15 0.66 -0.75 4.34 4.27 1s3hA1 ALA 464 HB3 -0.77 -0.00 -0.02 -0.04 1.41 0.58 1s3hA1 LEU 465 H -0.16 0.67 0.33 -0.55 8.37 8.66 1s3hA1 LEU 465 HA -0.06 0.05 0.48 -0.75 4.35 4.06 1s3hA1 LEU 465 HB2 -0.06 -0.02 0.14 -0.04 1.64 1.66 1s3hA1 LEU 465 HB3 -0.05 -0.06 0.02 -0.04 1.64 1.51 1s3hA1 LEU 465 HG -0.08 0.04 0.10 -0.04 1.64 1.66 1s3hA1 LEU 465 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.82 1s3hA1 LEU 465 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 1s3hA1 THR 466 H -0.04 0.06 0.20 -0.55 8.28 7.95 1s3hA1 THR 466 HA -0.03 0.25 0.69 -0.75 4.39 4.55 1s3hA1 THR 466 HB -0.02 -0.01 0.18 -0.04 4.32 4.43 1s3hA1 THR 466 HG23 -0.03 0.07 0.05 -0.04 1.22 1.28 1s3hA1 ASP 467 H -0.01 0.23 0.16 -0.55 8.40 8.23 1s3hA1 ASP 467 HA -0.01 0.13 0.38 -0.75 4.63 4.38 1s3hA1 ASP 467 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.73 1s3hA1 ASP 467 HB3 -0.01 0.06 0.09 -0.04 2.70 2.80 1s3hA1 ALA 468 H -0.01 0.03 -0.31 -0.55 8.40 7.56 1s3hA1 ALA 468 HA -0.01 0.12 0.42 -0.75 4.34 4.12 1s3hA1 ALA 468 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1s3hA1 GLN 469 H -0.02 -0.01 -0.09 -0.55 8.47 7.81 1s3hA1 GLN 469 HA -0.02 0.09 0.33 -0.75 4.36 4.01 1s3hA1 GLN 469 HB2 -0.03 -0.06 0.17 -0.04 2.15 2.18 1s3hA1 GLN 469 HB3 -0.03 0.09 0.03 -0.04 2.02 2.07 1s3hA1 GLN 469 HG2 -0.03 0.08 0.05 -0.04 2.40 2.47 1s3hA1 GLN 469 HG3 -0.02 -0.10 0.12 -0.04 2.39 2.35 1s3hA1 GLN 469 HE21 -0.04 0.09 -0.01 -0.04 6.97 6.98 1s3hA1 GLN 469 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1s3hA1 LEU 470 H -0.02 0.53 -0.44 -0.55 8.37 7.89 1s3hA1 LEU 470 HA -0.02 0.04 0.32 -0.75 4.35 3.94 1s3hA1 LEU 470 HB2 -0.01 0.15 0.02 -0.04 1.64 1.75 1s3hA1 LEU 470 HB3 -0.01 0.05 0.08 -0.04 1.64 1.73 1s3hA1 LEU 470 HG -0.00 -0.01 -0.09 -0.04 1.64 1.51 1s3hA1 LEU 470 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1s3hA1 LEU 470 HD23 0.00 -0.02 -0.19 -0.04 0.89 0.65 1s3hA1 LYS 471 H -0.01 0.48 -0.01 -0.55 8.42 8.32 1s3hA1 LYS 471 HA -0.01 -0.03 0.37 -0.75 4.32 3.91 1s3hA1 LYS 471 HB2 -0.01 -0.00 0.15 -0.04 1.87 1.97 1s3hA1 LYS 471 HB3 -0.01 0.06 0.16 -0.04 1.79 1.96 1s3hA1 LYS 471 HG2 -0.01 0.05 -0.24 -0.04 1.46 1.22 1s3hA1 LYS 471 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 1s3hA1 LYS 471 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1s3hA1 LYS 471 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1s3hA1 LYS 471 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 1s3hA1 LYS 471 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1s3hA1 ALA 472 H -0.01 0.55 -0.23 -0.55 8.40 8.16 1s3hA1 ALA 472 HA -0.01 0.02 0.34 -0.75 4.34 3.94 1s3hA1 ALA 472 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 1s3hA1 GLU 473 H -0.01 0.33 -0.60 -0.55 8.60 7.77 1s3hA1 GLU 473 HA -0.02 0.05 0.64 -0.75 4.29 4.21 1s3hA1 GLU 473 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 1s3hA1 GLU 473 HB3 -0.02 0.10 0.16 -0.04 1.99 2.19 1s3hA1 GLU 473 HG2 -0.02 -0.03 -0.16 -0.04 2.34 2.10 1s3hA1 GLU 473 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 1s3hA1 ALA 474 H -0.01 0.26 -0.04 -0.55 8.40 8.07 1s3hA1 ALA 474 HA -0.01 0.18 0.68 -0.75 4.34 4.44 1s3hA1 ALA 474 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37