============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 3 0.840 55.187 46.180 19.733 -99.200 -91.000 TYR 8 0.840 63.639 51.914 28.584 -99.200 -91.000 TYR 14 0.840 56.781 49.477 48.448 -99.200 -91.000 TYR 28 0.840 52.074 49.756 45.281 -99.200 -91.000 TRP 35 1.040 54.763 43.429 40.309 -99.200 -91.000 TRP6 35 1.020 56.004 41.771 41.458 -99.200 -91.000 TYR 43 0.840 61.164 34.961 31.342 -99.200 -91.000 PHE 45 1.000 56.404 41.241 24.145 -99.200 -91.000 TYR 51 0.840 48.587 40.931 21.425 -99.200 -91.000 PHE 65 1.000 50.269 38.523 25.750 -99.200 -91.000 PHE 69 1.000 51.544 44.185 23.146 -99.200 -91.000 PHE 71 1.000 51.856 48.485 33.446 -99.200 -91.000 PHE 76 1.000 55.882 55.750 25.504 -99.200 -91.000 PHE 77 1.000 57.218 50.717 32.041 -99.200 -91.000 TYR 83 0.840 60.653 52.954 17.703 -99.200 -91.000 TYR 90 0.840 76.126 61.048 19.625 -99.200 -91.000 PHE 94 1.000 70.867 55.816 19.644 -99.200 -91.000 HIS 96 0.900 66.053 60.999 28.202 -99.200 -91.000 TYR 97 0.840 67.625 60.745 22.632 -99.200 -91.000 TYR 100 0.840 61.221 61.040 28.443 -99.200 -91.000 HIS 127 0.900 77.717 73.558 32.059 -99.200 -91.000 PHE 159 1.000 86.493 80.049 28.589 -99.200 -91.000 TYR 195 0.840 65.260 95.207 16.298 -99.200 -91.000 HIS 199 0.900 68.065 93.689 10.894 -99.200 -91.000 TRP 207 1.040 68.730 82.900 16.849 -99.200 -91.000 TRP6 207 1.020 68.492 85.246 16.725 -99.200 -91.000 HIS 213 0.900 75.818 95.863 28.390 -99.200 -91.000 PHE 215 1.000 67.759 98.000 30.982 -99.200 -91.000 TRP 220 1.040 66.737 95.962 21.886 -99.200 -91.000 TRP6 220 1.020 69.007 96.575 22.035 -99.200 -91.000 TYR 224 0.840 65.918 89.115 13.828 -99.200 -91.000 TYR 232 0.840 63.121 84.268 22.376 -99.200 -91.000 TYR 237 0.840 73.802 86.198 36.395 -99.200 -91.000 PHE 244 1.000 64.707 76.062 32.789 -99.200 -91.000 TYR 248 0.840 58.302 83.389 19.669 -99.200 -91.000 TYR 256 0.840 61.063 88.749 28.532 -99.200 -91.000 HIS 270 0.900 69.599 112.317 43.848 -99.200 -91.000 PHE 279 1.000 72.486 94.202 41.185 -99.200 -91.000 PHE 284 1.000 77.081 79.238 45.073 -99.200 -91.000 PHE 302 1.000 62.004 74.124 19.120 -99.200 -91.000 TYR 306 0.840 63.537 63.553 23.867 -99.200 -91.000 TRP 319 1.040 64.558 81.215 45.554 -99.200 -91.000 TRP6 319 1.020 62.964 81.469 43.830 -99.200 -91.000 HIS 326 0.900 59.083 82.052 40.489 -99.200 -91.000 HIS 346 0.900 37.326 97.568 9.393 -99.200 -91.000 HIS 347 0.900 38.482 92.694 3.049 -99.200 -91.000 HIS 348 0.900 30.403 92.512 4.502 -99.200 -91.000 HIS 349 0.900 30.259 88.757 -3.573 -99.200 -91.000 HIS 350 0.900 26.927 86.474 -0.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5aD1 MET 1 HA -0.01 -0.07 0.23 -0.75 4.52 3.92 3h5aD1 MET 1 HB2 0.02 -0.00 0.07 -0.04 2.15 2.19 3h5aD1 MET 1 HB3 0.04 -0.01 -0.01 -0.04 2.03 2.00 3h5aD1 MET 1 HG2 -0.17 -0.07 0.05 -0.04 2.63 2.40 3h5aD1 MET 1 HG3 -0.07 0.00 0.04 -0.04 2.56 2.49 3h5aD1 MET 1 HE3 -0.13 0.00 0.03 -0.04 2.10 1.96 3h5aD1 ASP 2 H -0.06 0.06 0.10 -0.55 8.40 7.96 3h5aD1 ASP 2 HA 0.15 0.19 0.44 -0.75 4.63 4.66 3h5aD1 ASP 2 HB2 -0.01 -0.08 0.10 -0.04 2.71 2.68 3h5aD1 ASP 2 HB3 0.05 0.09 -0.10 -0.04 2.70 2.70 3h5aD1 TYR 3 H 0.42 0.74 0.35 -0.55 8.29 9.24 3h5aD1 TYR 3 HA -0.01 0.19 0.88 -0.75 4.56 4.87 3h5aD1 TYR 3 HB2 0.02 0.05 0.04 -0.04 3.06 3.13 3h5aD1 TYR 3 HB3 -0.30 0.02 -0.10 -0.04 2.98 2.55 3h5aD1 TYR 3 HD2 0.06 0.04 -0.31 -0.04 7.15 6.91 3h5aD1 TYR 3 HE2 0.07 0.02 -0.11 -0.04 6.85 6.80 3h5aD1 ILE 4 H 0.09 0.67 0.22 -0.55 8.25 8.68 3h5aD1 ILE 4 HA 0.21 0.31 0.71 -0.75 4.18 4.66 3h5aD1 ILE 4 HB 0.08 -0.14 -0.19 -0.04 1.89 1.61 3h5aD1 ILE 4 HG12 0.05 0.19 -0.05 -0.04 1.49 1.65 3h5aD1 ILE 4 HG13 0.09 0.22 -0.02 -0.04 1.21 1.46 3h5aD1 ILE 4 HG23 0.05 0.02 -0.23 -0.04 0.93 0.72 3h5aD1 ILE 4 HD13 0.05 -0.03 0.01 -0.04 0.88 0.87 3h5aD1 LEU 5 H 0.11 0.55 0.01 -0.55 8.37 8.50 3h5aD1 LEU 5 HA -0.01 0.09 0.66 -0.75 4.35 4.33 3h5aD1 LEU 5 HB2 0.10 -0.05 -0.14 -0.04 1.64 1.51 3h5aD1 LEU 5 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.56 3h5aD1 LEU 5 HG -0.08 0.20 -0.10 -0.04 1.64 1.63 3h5aD1 LEU 5 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 3h5aD1 LEU 5 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.75 3h5aD1 GLY 6 H -0.14 0.81 0.38 -0.55 8.43 8.92 3h5aD1 GLY 6 HA2 -0.17 0.03 0.44 -0.51 4.01 3.80 3h5aD1 GLY 6 HA3 -0.88 0.10 0.34 -0.51 4.01 3.06 3h5aD1 ARG 7 H -0.10 0.15 0.17 -0.55 8.46 8.13 3h5aD1 ARG 7 HA -0.09 0.18 0.49 -0.75 4.34 4.17 3h5aD1 ARG 7 HB2 0.07 -0.03 0.12 -0.04 1.90 2.01 3h5aD1 ARG 7 HB3 0.02 -0.03 0.18 -0.04 1.80 1.93 3h5aD1 ARG 7 HG2 -0.01 0.10 -0.01 -0.04 1.67 1.70 3h5aD1 ARG 7 HG3 0.02 0.02 0.08 -0.04 1.67 1.76 3h5aD1 ARG 7 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 3h5aD1 ARG 7 HD3 0.04 -0.02 0.05 -0.04 3.22 3.24 3h5aD1 TYR 8 H -0.81 0.06 -0.59 -0.55 8.29 6.40 3h5aD1 TYR 8 HA 0.03 0.12 0.60 -0.75 4.56 4.56 3h5aD1 TYR 8 HB2 0.06 -0.02 0.13 -0.04 3.06 3.20 3h5aD1 TYR 8 HB3 0.06 -0.05 -0.01 -0.04 2.98 2.94 3h5aD1 TYR 8 HD2 0.10 -0.06 -0.09 -0.04 7.15 7.06 3h5aD1 TYR 8 HE2 0.17 0.09 -0.01 -0.04 6.85 7.06 3h5aD1 VAL 9 H -0.21 0.32 -0.31 -0.55 8.24 7.49 3h5aD1 VAL 9 HA -0.09 0.29 1.07 -0.75 4.13 4.65 3h5aD1 VAL 9 HB -0.45 -0.03 0.09 -0.04 2.12 1.70 3h5aD1 VAL 9 HG13 -0.26 0.11 0.06 -0.04 0.97 0.83 3h5aD1 VAL 9 HG23 -0.17 -0.01 -0.16 -0.04 0.95 0.57 3h5aD1 LYS 10 H -0.06 0.17 0.05 -0.55 8.42 8.03 3h5aD1 LYS 10 HA -0.02 0.18 0.72 -0.75 4.32 4.46 3h5aD1 LYS 10 HB2 0.01 -0.00 -0.09 -0.04 1.87 1.74 3h5aD1 LYS 10 HB3 0.02 -0.02 -0.14 -0.04 1.79 1.60 3h5aD1 LYS 10 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 3h5aD1 LYS 10 HG3 0.02 0.06 -0.18 -0.04 1.46 1.33 3h5aD1 LYS 10 HD2 0.03 0.00 -0.07 -0.04 1.69 1.61 3h5aD1 LYS 10 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.54 3h5aD1 LYS 10 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 3h5aD1 LYS 10 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 3h5aD1 ILE 11 H 0.03 0.27 0.14 -0.55 8.25 8.14 3h5aD1 ILE 11 HA 0.12 0.34 0.78 -0.75 4.18 4.67 3h5aD1 ILE 11 HB -0.01 -0.03 0.03 -0.04 1.89 1.83 3h5aD1 ILE 11 HG12 -0.08 0.05 0.05 -0.04 1.49 1.47 3h5aD1 ILE 11 HG13 -0.06 0.04 -0.55 -0.04 1.21 0.59 3h5aD1 ILE 11 HG23 0.06 0.01 -0.16 -0.04 0.93 0.79 3h5aD1 ILE 11 HD13 -0.15 -0.01 -0.11 -0.04 0.88 0.57 3h5aD1 ALA 12 H 0.36 0.44 0.23 -0.55 8.40 8.88 3h5aD1 ALA 12 HA 0.22 0.11 0.67 -0.75 4.34 4.58 3h5aD1 ALA 12 HB3 0.09 0.03 -0.05 -0.04 1.41 1.43 3h5aD1 ARG 13 H 0.20 0.14 0.15 -0.55 8.46 8.40 3h5aD1 ARG 13 HA -0.63 0.16 0.74 -0.75 4.34 3.86 3h5aD1 ARG 13 HB2 0.12 -0.04 0.18 -0.04 1.90 2.12 3h5aD1 ARG 13 HB3 -0.04 -0.02 0.03 -0.04 1.80 1.73 3h5aD1 ARG 13 HG2 -0.20 -0.02 0.06 -0.04 1.67 1.47 3h5aD1 ARG 13 HG3 0.01 -0.05 0.02 -0.04 1.67 1.62 3h5aD1 ARG 13 HD2 -0.20 -0.09 -0.12 -0.04 3.22 2.76 3h5aD1 ARG 13 HD3 -0.53 0.62 0.19 -0.04 3.22 3.45 3h5aD1 TYR 14 H -0.37 0.63 0.21 -0.55 8.29 8.21 3h5aD1 TYR 14 HA -0.17 0.08 0.58 -0.75 4.56 4.31 3h5aD1 TYR 14 HB2 -0.17 0.10 -0.31 -0.04 3.06 2.63 3h5aD1 TYR 14 HB3 -0.31 -0.10 -0.11 -0.04 2.98 2.42 3h5aD1 TYR 14 HD2 -0.56 0.01 -0.13 -0.04 7.15 6.43 3h5aD1 TYR 14 HE2 -0.25 0.00 -0.05 -0.04 6.85 6.51 3h5aD1 GLY 15 H -0.76 0.14 0.07 -0.55 8.43 7.34 3h5aD1 GLY 15 HA2 -0.36 0.06 0.32 -0.51 4.01 3.52 3h5aD1 GLY 15 HA3 -0.28 -0.01 0.34 -0.51 4.01 3.55 3h5aD1 SER 16 H 0.13 0.10 0.20 -0.55 8.46 8.34 3h5aD1 SER 16 HA -0.06 0.06 0.38 -0.75 4.49 4.12 3h5aD1 SER 16 HB2 -0.05 0.00 0.27 -0.04 3.95 4.13 3h5aD1 SER 16 HB3 -0.02 -0.05 0.17 -0.04 3.93 3.99 3h5aD1 GLY 17 H -0.04 0.41 -0.58 -0.55 8.43 7.68 3h5aD1 GLY 17 HA2 -0.29 -0.04 0.61 -0.51 4.01 3.77 3h5aD1 GLY 17 HA3 -0.22 0.12 0.26 -0.51 4.01 3.66 3h5aD1 GLY 18 H -0.34 0.48 0.28 -0.55 8.43 8.29 3h5aD1 GLY 18 HA2 -0.27 -0.02 0.44 -0.51 4.01 3.64 3h5aD1 GLY 18 HA3 -1.34 0.14 0.71 -0.51 4.01 3.01 3h5aD1 LEU 19 H 0.16 0.71 0.35 -0.55 8.37 9.05 3h5aD1 LEU 19 HA 0.23 0.34 0.94 -0.75 4.35 5.11 3h5aD1 LEU 19 HB2 0.07 -0.02 0.10 -0.04 1.64 1.75 3h5aD1 LEU 19 HB3 0.08 0.00 -0.11 -0.04 1.64 1.57 3h5aD1 LEU 19 HG -0.03 0.02 -0.18 -0.04 1.64 1.41 3h5aD1 LEU 19 HD13 -0.19 0.00 -0.25 -0.04 0.93 0.44 3h5aD1 LEU 19 HD23 -0.22 0.01 -0.11 -0.04 0.89 0.52 3h5aD1 VAL 20 H 0.23 0.62 0.36 -0.55 8.24 8.90 3h5aD1 VAL 20 HA 0.03 0.27 0.79 -0.75 4.13 4.47 3h5aD1 VAL 20 HB 0.35 0.01 0.15 -0.04 2.12 2.59 3h5aD1 VAL 20 HG13 -0.21 0.02 -0.07 -0.04 0.97 0.66 3h5aD1 VAL 20 HG23 0.21 -0.01 -0.17 -0.04 0.95 0.93 3h5aD1 GLY 21 H -0.17 0.47 0.15 -0.55 8.43 8.33 3h5aD1 GLY 21 HA2 -0.46 0.13 0.24 -0.51 4.01 3.41 3h5aD1 GLY 21 HA3 0.04 0.15 0.91 -0.51 4.01 4.59 3h5aD1 GLY 22 H 0.05 0.10 -0.01 -0.55 8.43 8.02 3h5aD1 GLY 22 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 3h5aD1 GLY 22 HA3 0.07 0.33 1.01 -0.51 4.01 4.91 3h5aD1 GLY 23 H 0.09 0.24 -0.05 -0.55 8.43 8.16 3h5aD1 GLY 23 HA2 0.05 0.20 0.54 -0.51 4.01 4.29 3h5aD1 GLY 23 HA3 0.07 0.04 0.39 -0.51 4.01 4.00 3h5aD1 GLY 24 H 0.07 0.19 0.12 -0.55 8.43 8.26 3h5aD1 GLY 24 HA2 0.05 0.07 0.41 -0.51 4.01 4.03 3h5aD1 GLY 24 HA3 0.06 0.06 0.35 -0.51 4.01 3.97 3h5aD1 LYS 25 H 0.07 -0.15 -1.21 -0.55 8.42 6.58 3h5aD1 LYS 25 HA 0.04 0.25 0.80 -0.75 4.32 4.66 3h5aD1 LYS 25 HB2 0.18 -0.09 -0.15 -0.04 1.87 1.77 3h5aD1 LYS 25 HB3 0.07 0.11 0.06 -0.04 1.79 1.99 3h5aD1 LYS 25 HG2 -0.05 -0.04 -0.51 -0.04 1.46 0.81 3h5aD1 LYS 25 HG3 -0.07 -0.08 -0.14 -0.04 1.46 1.13 3h5aD1 LYS 25 HD2 -0.08 0.23 0.02 -0.04 1.69 1.83 3h5aD1 LYS 25 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.54 3h5aD1 LYS 25 HE2 -0.19 -0.10 -0.07 -0.04 2.99 2.59 3h5aD1 LYS 25 HE3 -0.65 -0.04 -0.07 -0.04 2.99 2.19 3h5aD1 GLU 26 H 0.09 0.32 -0.16 -0.55 8.60 8.31 3h5aD1 GLU 26 HA 0.13 -0.02 0.49 -0.75 4.29 4.14 3h5aD1 GLU 26 HB2 0.05 -0.14 -0.01 -0.04 2.09 1.95 3h5aD1 GLU 26 HB3 0.05 0.15 0.03 -0.04 1.99 2.17 3h5aD1 GLU 26 HG2 0.06 0.03 -0.41 -0.04 2.34 1.98 3h5aD1 GLU 26 HG3 0.03 -0.09 -0.11 -0.04 2.34 2.13 3h5aD1 GLN 27 H 0.18 0.38 0.29 -0.55 8.47 8.78 3h5aD1 GLN 27 HA 0.18 0.14 0.90 -0.75 4.36 4.82 3h5aD1 GLN 27 HB2 0.44 -0.06 0.16 -0.04 2.15 2.64 3h5aD1 GLN 27 HB3 0.33 -0.03 -0.02 -0.04 2.02 2.26 3h5aD1 GLN 27 HG2 0.23 0.24 -0.48 -0.04 2.40 2.35 3h5aD1 GLN 27 HG3 0.33 -0.01 -0.01 -0.04 2.39 2.66 3h5aD1 GLN 27 HE21 0.08 -0.07 0.02 -0.04 6.97 6.96 3h5aD1 GLN 27 HE22 0.14 -0.00 0.11 -0.04 7.69 7.89 3h5aD1 TYR 28 H 0.24 0.18 0.09 -0.55 8.29 8.25 3h5aD1 TYR 28 HA 0.06 0.17 0.71 -0.75 4.56 4.75 3h5aD1 TYR 28 HB2 0.02 0.01 -0.00 -0.04 3.06 3.05 3h5aD1 TYR 28 HB3 0.05 0.00 0.10 -0.04 2.98 3.08 3h5aD1 TYR 28 HD2 0.03 0.10 -0.06 -0.04 7.15 7.18 3h5aD1 TYR 28 HE2 -0.00 0.04 -0.08 -0.04 6.85 6.77 3h5aD1 VAL 29 H 0.26 0.80 0.27 -0.55 8.24 9.02 3h5aD1 VAL 29 HA -0.05 0.13 0.84 -0.75 4.13 4.30 3h5aD1 VAL 29 HB 0.23 -0.01 0.12 -0.04 2.12 2.42 3h5aD1 VAL 29 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 3h5aD1 VAL 29 HG23 0.08 0.05 -0.15 -0.04 0.95 0.89 3h5aD1 GLU 30 H -0.26 0.21 0.02 -0.55 8.60 8.02 3h5aD1 GLU 30 HA -0.53 0.05 0.24 -0.75 4.29 3.31 3h5aD1 GLU 30 HB2 -0.19 0.00 0.04 -0.04 2.09 1.89 3h5aD1 GLU 30 HB3 -0.27 0.00 0.04 -0.04 1.99 1.71 3h5aD1 GLU 30 HG2 -0.87 -0.02 -0.14 -0.04 2.34 1.26 3h5aD1 GLU 30 HG3 -0.27 0.06 0.03 -0.04 2.34 2.12 3h5aD1 ASN 31 H -0.09 0.08 -0.08 -0.55 8.53 7.88 3h5aD1 ASN 31 HA -0.04 0.18 0.68 -0.75 4.76 4.82 3h5aD1 ASN 31 HB2 -0.04 0.08 0.10 -0.04 2.88 2.98 3h5aD1 ASN 31 HB3 -0.02 -0.01 0.17 -0.04 2.79 2.88 3h5aD1 ASN 31 HD21 -0.00 0.03 0.03 -0.04 7.03 7.04 3h5aD1 ASN 31 HD22 -0.02 0.08 0.05 -0.04 7.74 7.80 3h5aD1 LEU 32 H -0.03 0.52 0.32 -0.55 8.37 8.64 3h5aD1 LEU 32 HA 0.07 0.02 0.48 -0.75 4.35 4.17 3h5aD1 LEU 32 HB2 -0.02 0.37 0.31 -0.04 1.64 2.26 3h5aD1 LEU 32 HB3 0.02 -0.09 0.21 -0.04 1.64 1.74 3h5aD1 LEU 32 HG 0.11 -0.06 -0.28 -0.04 1.64 1.37 3h5aD1 LEU 32 HD13 0.15 0.00 0.03 -0.04 0.93 1.07 3h5aD1 LEU 32 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 3h5aD1 VAL 33 H 0.04 0.11 -0.21 -0.55 8.24 7.63 3h5aD1 VAL 33 HA 0.07 0.09 0.32 -0.75 4.13 3.86 3h5aD1 LEU 34 H 0.05 0.27 -0.28 -0.55 8.37 7.86 3h5aD1 LEU 34 HA 0.00 0.08 0.46 -0.75 4.35 4.13 3h5aD1 LEU 34 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.60 3h5aD1 LEU 34 HB3 -0.00 0.07 0.11 -0.04 1.64 1.78 3h5aD1 LEU 34 HG -0.13 0.04 -0.25 -0.04 1.64 1.26 3h5aD1 LEU 34 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.80 3h5aD1 LEU 34 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 3h5aD1 TRP 35 H 0.23 0.45 -0.09 -0.55 7.97 8.01 3h5aD1 TRP 35 HA -0.10 0.06 0.41 -0.75 4.62 4.23 3h5aD1 TRP 35 HB2 -0.03 0.02 -0.02 -0.04 3.23 3.16 3h5aD1 TRP 35 HB3 -0.02 0.11 0.11 -0.04 3.23 3.39 3h5aD1 TRP 35 HD1 0.01 0.03 -0.19 -0.04 7.22 7.03 3h5aD1 TRP 35 HE1 0.04 0.23 -0.34 -0.04 10.20 10.09 3h5aD1 TRP 35 HE3 0.00 0.01 -0.09 -0.04 7.59 7.47 3h5aD1 TRP 35 HZ2 0.03 -0.08 -0.47 -0.04 7.44 6.87 3h5aD1 TRP 35 HZ3 0.01 -0.01 -0.07 -0.04 7.13 7.02 3h5aD1 TRP 35 HH2 0.02 -0.04 -0.12 -0.04 7.19 7.01 3h5aD1 GLU 36 H 0.30 0.63 -0.06 -0.55 8.60 8.92 3h5aD1 GLU 36 HA -0.25 0.02 0.41 -0.75 4.29 3.71 3h5aD1 GLU 36 HB2 0.06 0.08 0.09 -0.04 2.09 2.28 3h5aD1 GLU 36 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.93 3h5aD1 GLU 36 HG2 0.24 -0.03 0.02 -0.04 2.34 2.53 3h5aD1 GLU 36 HG3 0.33 0.25 0.07 -0.04 2.34 2.95 3h5aD1 ASN 37 H -0.00 0.44 -0.32 -0.55 8.53 8.11 3h5aD1 ASN 37 HA -0.03 -0.00 0.41 -0.75 4.76 4.39 3h5aD1 ASN 37 HB2 -0.01 0.10 0.23 -0.04 2.88 3.16 3h5aD1 ASN 37 HB3 -0.02 -0.04 -0.05 -0.04 2.79 2.64 3h5aD1 ASN 37 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.96 3h5aD1 ASN 37 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.65 3h5aD1 ILE 38 H -0.12 0.43 -0.34 -0.55 8.25 7.66 3h5aD1 ILE 38 HA -0.09 -0.00 0.48 -0.75 4.18 3.82 3h5aD1 ILE 38 HB -0.22 0.11 0.17 -0.04 1.89 1.91 3h5aD1 ILE 38 HG12 -0.25 -0.05 0.01 -0.04 1.49 1.16 3h5aD1 ILE 38 HG13 -0.19 0.20 0.02 -0.04 1.21 1.20 3h5aD1 ILE 38 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.73 3h5aD1 ILE 38 HD13 -0.76 -0.03 -0.12 -0.04 0.88 -0.07 3h5aD1 ILE 39 H -0.35 0.56 0.01 -0.55 8.25 7.92 3h5aD1 ILE 39 HA -0.17 0.04 0.47 -0.75 4.18 3.76 3h5aD1 ILE 39 HB -0.37 0.10 0.14 -0.04 1.89 1.73 3h5aD1 ILE 39 HG12 -0.51 -0.01 -0.03 -0.04 1.49 0.90 3h5aD1 ILE 39 HG13 -0.71 0.02 0.02 -0.04 1.21 0.49 3h5aD1 ILE 39 HG23 -0.22 -0.01 -0.16 -0.04 0.93 0.50 3h5aD1 ILE 39 HD13 -1.56 -0.03 -0.14 -0.04 0.88 -0.89 3h5aD1 LYS 40 H -0.13 0.67 -0.12 -0.55 8.42 8.29 3h5aD1 LYS 40 HA -0.08 0.00 0.28 -0.75 4.32 3.76 3h5aD1 LYS 40 HB2 -0.02 0.08 0.11 -0.04 1.87 1.99 3h5aD1 LYS 40 HB3 0.00 -0.07 -0.03 -0.04 1.79 1.65 3h5aD1 LYS 40 HG2 -0.10 -0.03 0.01 -0.04 1.46 1.29 3h5aD1 LYS 40 HG3 -0.09 0.12 -0.01 -0.04 1.46 1.44 3h5aD1 LYS 40 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.54 3h5aD1 LYS 40 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 3h5aD1 LYS 40 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.87 3h5aD1 LYS 40 HE3 -0.04 -0.00 -0.10 -0.04 2.99 2.80 3h5aD1 THR 41 H -0.01 0.39 -0.39 -0.55 8.28 7.72 3h5aD1 THR 41 HA 0.14 0.07 0.48 -0.75 4.39 4.32 3h5aD1 THR 41 HB -0.20 -0.05 0.02 -0.04 4.32 4.04 3h5aD1 THR 41 HG23 -0.07 0.00 0.09 -0.04 1.22 1.21 3h5aD1 ALA 42 H 0.04 0.82 0.01 -0.55 8.40 8.73 3h5aD1 ALA 42 HA 0.23 -0.02 0.33 -0.75 4.34 4.12 3h5aD1 ALA 42 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 3h5aD1 TYR 43 H 0.17 0.53 -0.47 -0.55 8.29 7.97 3h5aD1 TYR 43 HA -0.01 -0.02 0.34 -0.75 4.56 4.12 3h5aD1 TYR 43 HB2 -0.04 0.11 0.04 -0.04 3.06 3.13 3h5aD1 TYR 43 HB3 -0.03 0.17 0.04 -0.04 2.98 3.12 3h5aD1 TYR 43 HD2 -0.04 0.03 -0.08 -0.04 7.15 7.02 3h5aD1 TYR 43 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.73 3h5aD1 CYS 44 H 0.06 0.40 -0.23 -0.55 8.50 8.18 3h5aD1 CYS 44 HA -0.13 0.01 0.47 -0.75 4.58 4.17 3h5aD1 CYS 44 HB2 -0.62 0.12 0.07 -0.04 2.97 2.50 3h5aD1 CYS 44 HB3 -0.41 -0.10 0.09 -0.04 2.97 2.51 3h5aD1 PHE 45 H 0.08 0.41 -0.48 -0.55 8.34 7.81 3h5aD1 PHE 45 HA 0.04 0.41 0.51 -0.75 4.62 4.83 3h5aD1 PHE 45 HB2 0.03 0.11 -0.05 -0.04 3.15 3.19 3h5aD1 PHE 45 HB3 0.06 -0.15 -0.13 -0.04 3.06 2.80 3h5aD1 PHE 45 HD2 0.11 0.15 -0.10 -0.04 7.28 7.40 3h5aD1 PHE 45 HE2 0.23 0.02 -0.17 -0.04 7.38 7.42 3h5aD1 PHE 45 HZ 0.47 -0.09 -0.11 -0.04 7.32 7.55 3h5aD1 ILE 46 H -0.04 0.32 -0.14 -0.55 8.25 7.83 3h5aD1 ILE 46 HA 0.00 0.03 0.46 -0.75 4.18 3.92 3h5aD1 ILE 46 HB -0.19 0.06 0.10 -0.04 1.89 1.81 3h5aD1 ILE 46 HG12 -0.05 -0.01 0.04 -0.04 1.49 1.43 3h5aD1 ILE 46 HG13 -0.05 0.05 0.06 -0.04 1.21 1.23 3h5aD1 ILE 46 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 3h5aD1 ILE 46 HD13 -0.24 0.00 0.03 -0.04 0.88 0.63 3h5aD1 THR 47 H -0.04 0.20 -0.39 -0.55 8.28 7.49 3h5aD1 THR 47 HA 0.00 0.10 0.68 -0.75 4.39 4.42 3h5aD1 THR 47 HB -0.08 -0.08 -0.03 -0.04 4.32 4.09 3h5aD1 THR 47 HG23 -0.07 0.07 -0.01 -0.04 1.22 1.17 3h5aD1 PRO 48 HA 0.18 0.38 0.50 -0.51 4.44 5.00 3h5aD1 PRO 48 HB2 0.07 -0.10 -0.06 -0.04 2.28 2.14 3h5aD1 PRO 48 HB3 0.07 0.01 0.01 -0.04 2.02 2.08 3h5aD1 PRO 48 HG2 0.04 -0.03 0.08 -0.04 2.03 2.07 3h5aD1 PRO 48 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 3h5aD1 PRO 48 HD2 0.02 0.02 0.23 -0.04 3.68 3.91 3h5aD1 PRO 48 HD3 0.04 0.20 0.18 -0.04 3.65 4.03 3h5aD1 SER 49 H 0.29 0.45 0.39 -0.55 8.46 9.06 3h5aD1 SER 49 HA 0.09 -0.01 0.76 -0.75 4.49 4.58 3h5aD1 SER 49 HB2 -0.05 0.22 -0.19 -0.04 3.95 3.89 3h5aD1 SER 49 HB3 -0.10 0.04 -0.04 -0.04 3.93 3.79 3h5aD1 SER 50 H 0.12 0.06 0.15 -0.55 8.46 8.25 3h5aD1 SER 50 HA 0.33 0.48 0.78 -0.75 4.49 5.32 3h5aD1 SER 50 HB2 0.16 -0.05 0.20 -0.04 3.95 4.22 3h5aD1 SER 50 HB3 0.12 0.12 0.08 -0.04 3.93 4.21 3h5aD1 TYR 51 H 0.32 0.26 0.20 -0.55 8.29 8.51 3h5aD1 TYR 51 HA 0.19 0.17 0.47 -0.75 4.56 4.63 3h5aD1 TYR 51 HB2 -0.29 0.10 0.11 -0.04 3.06 2.94 3h5aD1 TYR 51 HB3 -0.07 -0.04 0.16 -0.04 2.98 2.99 3h5aD1 TYR 51 HD2 -1.31 0.01 -0.15 -0.04 7.15 5.66 3h5aD1 TYR 51 HE2 -0.22 0.00 -0.06 -0.04 6.85 6.54 3h5aD1 THR 52 H 0.17 0.11 -0.01 -0.55 8.28 8.00 3h5aD1 THR 52 HA -0.02 0.11 0.30 -0.75 4.39 4.03 3h5aD1 THR 52 HB 0.01 0.04 0.05 -0.04 4.32 4.38 3h5aD1 THR 52 HG23 0.11 0.01 0.04 -0.04 1.22 1.34 3h5aD1 ALA 53 H 0.03 0.03 -0.23 -0.55 8.40 7.68 3h5aD1 ALA 53 HA -0.05 0.08 0.48 -0.75 4.34 4.10 3h5aD1 ALA 53 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 3h5aD1 ALA 54 H -0.06 0.32 -0.40 -0.55 8.40 7.72 3h5aD1 ALA 54 HA -0.17 0.06 0.41 -0.75 4.34 3.89 3h5aD1 ALA 54 HB3 -0.11 0.05 0.04 -0.04 1.41 1.35 3h5aD1 LEU 55 H -0.47 0.37 -0.19 -0.55 8.37 7.53 3h5aD1 LEU 55 HA -1.43 -0.00 0.42 -0.75 4.35 2.58 3h5aD1 LEU 55 HB2 -1.04 -0.00 0.09 -0.04 1.64 0.64 3h5aD1 LEU 55 HB3 -0.41 0.09 0.14 -0.04 1.64 1.42 3h5aD1 LEU 55 HG -0.30 0.05 -0.15 -0.04 1.64 1.19 3h5aD1 LEU 55 HD13 -0.54 -0.03 0.03 -0.04 0.93 0.36 3h5aD1 LEU 55 HD23 -0.13 -0.03 -0.00 -0.04 0.89 0.68 3h5aD1 GLU 56 H -0.22 0.34 -0.16 -0.55 8.60 8.01 3h5aD1 GLU 56 HA -0.13 -0.03 0.47 -0.75 4.29 3.85 3h5aD1 GLU 56 HB2 -0.10 0.07 0.22 -0.04 2.09 2.23 3h5aD1 GLU 56 HB3 -0.08 0.02 -0.02 -0.04 1.99 1.87 3h5aD1 GLU 56 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.22 3h5aD1 GLU 56 HG3 -0.06 -0.01 0.04 -0.04 2.34 2.26 3h5aD1 THR 57 H -0.13 0.38 -0.11 -0.55 8.28 7.87 3h5aD1 THR 57 HA -0.05 -0.05 0.26 -0.75 4.39 3.79 3h5aD1 THR 57 HB -0.08 0.04 0.17 -0.04 4.32 4.40 3h5aD1 THR 57 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.09 3h5aD1 ALA 58 H -0.09 0.57 -0.02 -0.55 8.40 8.32 3h5aD1 ALA 58 HA 0.02 -0.02 0.44 -0.75 4.34 4.03 3h5aD1 ALA 58 HB3 0.11 -0.02 0.03 -0.04 1.41 1.49 3h5aD1 ASN 59 H 0.00 0.06 0.06 -0.55 8.53 8.11 3h5aD1 ASN 59 HA -0.03 0.33 0.98 -0.75 4.76 5.28 3h5aD1 ASN 59 HB2 -0.01 -0.04 0.15 -0.04 2.88 2.93 3h5aD1 ASN 59 HB3 -0.01 -0.09 0.22 -0.04 2.79 2.87 3h5aD1 ASN 59 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.93 3h5aD1 ASN 59 HD22 -0.02 -0.05 -0.01 -0.04 7.74 7.62 3h5aD1 ILE 60 H 0.01 0.37 -0.23 -0.55 8.25 7.84 3h5aD1 ILE 60 HA 0.02 0.18 0.79 -0.75 4.18 4.42 3h5aD1 ILE 60 HB 0.05 -0.03 0.05 -0.04 1.89 1.93 3h5aD1 ILE 60 HG12 0.15 0.01 -0.10 -0.04 1.49 1.50 3h5aD1 ILE 60 HG13 0.18 -0.04 -0.22 -0.04 1.21 1.09 3h5aD1 ILE 60 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 3h5aD1 ILE 60 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.84 3h5aD1 PRO 61 HA 0.00 0.12 0.39 -0.51 4.44 4.45 3h5aD1 PRO 61 HB2 0.03 -0.11 0.04 -0.04 2.28 2.19 3h5aD1 PRO 61 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 3h5aD1 PRO 61 HG2 0.03 -0.09 0.13 -0.04 2.03 2.06 3h5aD1 PRO 61 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 3h5aD1 PRO 61 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 3h5aD1 PRO 61 HD3 0.02 0.21 0.17 -0.04 3.65 4.01 3h5aD1 GLU 62 H 0.00 0.21 0.18 -0.55 8.60 8.44 3h5aD1 GLU 62 HA 0.06 0.10 0.37 -0.75 4.29 4.06 3h5aD1 GLU 62 HB2 -0.01 0.10 0.12 -0.04 2.09 2.25 3h5aD1 GLU 62 HB3 0.02 -0.04 0.13 -0.04 1.99 2.06 3h5aD1 GLU 62 HG2 0.06 -0.01 -0.14 -0.04 2.34 2.20 3h5aD1 GLU 62 HG3 0.12 -0.03 -0.25 -0.04 2.34 2.13 3h5aD1 LYS 63 H 0.05 0.06 -0.28 -0.55 8.42 7.69 3h5aD1 LYS 63 HA 0.07 0.07 0.43 -0.75 4.32 4.13 3h5aD1 LYS 63 HB2 0.04 0.02 0.07 -0.04 1.87 1.96 3h5aD1 LYS 63 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 3h5aD1 LYS 63 HG2 0.03 -0.00 -0.04 -0.04 1.46 1.40 3h5aD1 LYS 63 HG3 0.04 0.04 -0.33 -0.04 1.46 1.17 3h5aD1 LYS 63 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 3h5aD1 LYS 63 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 3h5aD1 LYS 63 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 3h5aD1 LYS 63 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 3h5aD1 ASP 64 H 0.07 0.28 -0.11 -0.55 8.40 8.09 3h5aD1 ASP 64 HA 0.05 0.03 0.36 -0.75 4.63 4.31 3h5aD1 ASP 64 HB2 0.07 0.08 0.04 -0.04 2.71 2.87 3h5aD1 ASP 64 HB3 0.04 -0.01 -0.04 -0.04 2.70 2.66 3h5aD1 PHE 65 H 0.21 0.42 -0.18 -0.55 8.34 8.25 3h5aD1 PHE 65 HA 0.04 0.03 0.32 -0.75 4.62 4.26 3h5aD1 PHE 65 HB2 -0.02 0.08 -0.07 -0.04 3.15 3.09 3h5aD1 PHE 65 HB3 -0.02 0.03 0.05 -0.04 3.06 3.07 3h5aD1 PHE 65 HD2 -0.15 -0.01 -0.17 -0.04 7.28 6.91 3h5aD1 PHE 65 HE2 -0.68 0.03 -0.10 -0.04 7.38 6.59 3h5aD1 PHE 65 HZ -0.07 0.01 -0.14 -0.04 7.32 7.09 3h5aD1 SER 66 H 0.26 0.61 -0.26 -0.55 8.46 8.52 3h5aD1 SER 66 HA 0.36 -0.01 0.28 -0.75 4.49 4.36 3h5aD1 SER 66 HB2 0.24 0.11 0.11 -0.04 3.95 4.37 3h5aD1 SER 66 HB3 0.14 0.07 0.05 -0.04 3.93 4.15 3h5aD1 ASN 67 H 0.09 0.34 -0.20 -0.55 8.53 8.22 3h5aD1 ASN 67 HA 0.08 0.04 0.54 -0.75 4.76 4.66 3h5aD1 ASN 67 HB2 0.03 0.11 0.16 -0.04 2.88 3.14 3h5aD1 ASN 67 HB3 0.03 -0.05 -0.00 -0.04 2.79 2.74 3h5aD1 ASN 67 HD21 0.04 -0.05 -0.02 -0.04 7.03 6.95 3h5aD1 ASN 67 HD22 0.04 -0.04 0.04 -0.04 7.74 7.74 3h5aD1 CYS 68 H 0.00 0.50 -0.04 -0.55 8.50 8.42 3h5aD1 CYS 68 HA 0.00 -0.01 0.34 -0.75 4.58 4.16 3h5aD1 CYS 68 HB2 -0.15 0.11 0.11 -0.04 2.97 3.01 3h5aD1 CYS 68 HB3 -0.08 -0.01 -0.01 -0.04 2.97 2.83 3h5aD1 PHE 69 H -0.04 0.69 -0.11 -0.55 8.34 8.32 3h5aD1 PHE 69 HA -0.18 0.03 0.45 -0.75 4.62 4.17 3h5aD1 PHE 69 HB2 -0.42 0.03 0.03 -0.04 3.15 2.75 3h5aD1 PHE 69 HB3 0.08 0.09 0.08 -0.04 3.06 3.26 3h5aD1 PHE 69 HD2 -0.00 0.04 -0.16 -0.04 7.28 7.12 3h5aD1 PHE 69 HE2 -0.19 0.03 -0.09 -0.04 7.38 7.09 3h5aD1 PHE 69 HZ -0.98 0.02 -0.08 -0.04 7.32 6.24 3h5aD1 ARG 70 H 0.18 0.51 -0.11 -0.55 8.46 8.49 3h5aD1 ARG 70 HA -0.01 0.00 0.45 -0.75 4.34 4.02 3h5aD1 ARG 70 HB2 0.08 0.12 0.21 -0.04 1.90 2.28 3h5aD1 ARG 70 HB3 0.02 -0.03 -0.00 -0.04 1.80 1.74 3h5aD1 ARG 70 HG2 0.09 -0.04 0.06 -0.04 1.67 1.74 3h5aD1 ARG 70 HG3 0.15 0.11 0.10 -0.04 1.67 1.99 3h5aD1 ARG 70 HD2 0.03 -0.02 0.01 -0.04 3.22 3.21 3h5aD1 ARG 70 HD3 0.06 -0.04 -0.00 -0.04 3.22 3.19 3h5aD1 PHE 71 H 0.14 0.61 -0.15 -0.55 8.34 8.39 3h5aD1 PHE 71 HA -0.10 0.01 0.41 -0.75 4.62 4.19 3h5aD1 PHE 71 HB2 -0.02 -0.05 0.05 -0.04 3.15 3.10 3h5aD1 PHE 71 HB3 -0.04 0.14 0.16 -0.04 3.06 3.28 3h5aD1 PHE 71 HD2 0.03 0.02 -0.11 -0.04 7.28 7.17 3h5aD1 PHE 71 HE2 0.14 -0.02 -0.08 -0.04 7.38 7.39 3h5aD1 PHE 71 HZ 0.23 0.02 -0.06 -0.04 7.32 7.47 3h5aD1 LEU 72 H -0.02 0.49 -0.21 -0.55 8.37 8.08 3h5aD1 LEU 72 HA -0.06 0.03 0.45 -0.75 4.35 4.01 3h5aD1 LEU 72 HB2 -0.32 0.11 0.16 -0.04 1.64 1.55 3h5aD1 LEU 72 HB3 -0.18 -0.11 -0.03 -0.04 1.64 1.27 3h5aD1 LEU 72 HG 0.23 0.09 0.02 -0.04 1.64 1.93 3h5aD1 LEU 72 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.76 3h5aD1 LEU 72 HD23 0.25 -0.01 -0.08 -0.04 0.89 1.00 3h5aD1 LYS 73 H -0.50 0.70 0.06 -0.55 8.42 8.12 3h5aD1 LYS 73 HA -0.33 0.19 0.50 -0.75 4.32 3.93 3h5aD1 LYS 73 HB2 -0.75 0.03 0.11 -0.04 1.87 1.22 3h5aD1 LYS 73 HB3 -0.27 0.00 0.13 -0.04 1.79 1.61 3h5aD1 LYS 73 HG2 -0.07 0.02 -0.06 -0.04 1.46 1.31 3h5aD1 LYS 73 HG3 -0.16 0.05 0.03 -0.04 1.46 1.34 3h5aD1 LYS 73 HD2 -0.47 -0.04 -0.06 -0.04 1.69 1.08 3h5aD1 LYS 73 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 3h5aD1 LYS 73 HE2 0.23 0.02 -0.03 -0.04 2.99 3.17 3h5aD1 LYS 73 HE3 0.20 -0.06 -0.03 -0.04 2.99 3.05 3h5aD1 GLU 74 H -0.33 0.66 -0.08 -0.55 8.60 8.30 3h5aD1 GLU 74 HA -0.41 0.02 0.29 -0.75 4.29 3.44 3h5aD1 GLU 74 HB2 -0.32 0.14 0.14 -0.04 2.09 2.00 3h5aD1 GLU 74 HB3 -0.33 -0.05 -0.01 -0.04 1.99 1.56 3h5aD1 GLU 74 HG2 -0.15 -0.04 0.06 -0.04 2.34 2.17 3h5aD1 GLU 74 HG3 -0.14 0.00 0.11 -0.04 2.34 2.26 3h5aD1 ASN 75 H -0.75 0.26 -0.37 -0.55 8.53 7.12 3h5aD1 ASN 75 HA -0.88 0.15 0.83 -0.75 4.76 4.10 3h5aD1 ASN 75 HB2 -1.68 0.02 0.10 -0.04 2.88 1.27 3h5aD1 ASN 75 HB3 -1.78 -0.01 0.12 -0.04 2.79 1.08 3h5aD1 ASN 75 HD21 -0.85 -0.18 0.01 -0.04 7.03 5.97 3h5aD1 ASN 75 HD22 -1.29 0.68 0.17 -0.04 7.74 7.25 3h5aD1 PHE 76 H -0.69 0.39 -0.27 -0.55 8.34 7.22 3h5aD1 PHE 76 HA -0.08 0.16 0.36 -0.75 4.62 4.31 3h5aD1 PHE 76 HB2 -0.06 0.17 0.17 -0.04 3.15 3.39 3h5aD1 PHE 76 HB3 0.04 -0.02 0.14 -0.04 3.06 3.18 3h5aD1 PHE 76 HD2 -0.10 0.10 -0.06 -0.04 7.28 7.17 3h5aD1 PHE 76 HE2 -0.06 -0.10 -0.01 -0.04 7.38 7.17 3h5aD1 PHE 76 HZ -0.04 -0.12 0.01 -0.04 7.32 7.14 3h5aD1 PHE 77 H -0.29 0.33 -0.08 -0.55 8.34 7.75 3h5aD1 PHE 77 HA 0.03 0.07 0.61 -0.75 4.62 4.56 3h5aD1 PHE 77 HB2 -0.14 -0.02 0.15 -0.04 3.15 3.09 3h5aD1 PHE 77 HB3 -0.06 -0.09 -0.01 -0.04 3.06 2.86 3h5aD1 PHE 77 HD2 -0.03 0.00 -0.13 -0.04 7.28 7.08 3h5aD1 PHE 77 HE2 -0.08 -0.04 -0.09 -0.04 7.38 7.13 3h5aD1 PHE 77 HZ -0.03 0.20 -0.05 -0.04 7.32 7.40 3h5aD1 ILE 78 H -0.08 0.20 -0.11 -0.55 8.25 7.72 3h5aD1 ILE 78 HA -0.03 0.30 0.71 -0.75 4.18 4.40 3h5aD1 ILE 78 HB -0.34 -0.02 -0.17 -0.04 1.89 1.31 3h5aD1 ILE 78 HG12 -0.47 -0.14 -0.32 -0.04 1.49 0.51 3h5aD1 ILE 78 HG13 -0.45 0.05 -0.31 -0.04 1.21 0.47 3h5aD1 ILE 78 HG23 -0.29 -0.02 -0.20 -0.04 0.93 0.39 3h5aD1 ILE 78 HD13 -1.38 -0.01 -0.12 -0.04 0.88 -0.67 3h5aD1 ILE 79 H 0.06 0.56 0.22 -0.55 8.25 8.54 3h5aD1 ILE 79 HA 0.13 0.18 0.80 -0.75 4.18 4.54 3h5aD1 ILE 79 HB 0.16 0.03 0.06 -0.04 1.89 2.10 3h5aD1 ILE 79 HG12 0.10 0.08 -0.12 -0.04 1.49 1.51 3h5aD1 ILE 79 HG13 0.06 0.07 -0.33 -0.04 1.21 0.97 3h5aD1 ILE 79 HG23 0.26 -0.01 -0.36 -0.04 0.93 0.78 3h5aD1 ILE 79 HD13 0.24 -0.02 -0.12 -0.04 0.88 0.94 3h5aD1 PRO 80 HA -0.70 0.22 0.63 -0.51 4.44 4.07 3h5aD1 PRO 80 HB2 -1.19 -0.13 0.09 -0.04 2.28 1.01 3h5aD1 PRO 80 HB3 -0.56 -0.01 0.15 -0.04 2.02 1.55 3h5aD1 PRO 80 HG2 -0.89 0.07 0.09 -0.04 2.03 1.26 3h5aD1 PRO 80 HG3 -0.41 0.04 0.10 -0.04 2.03 1.72 3h5aD1 PRO 80 HD2 -0.48 0.19 0.21 -0.04 3.68 3.56 3h5aD1 PRO 80 HD3 -0.04 0.19 0.20 -0.04 3.65 3.96 3h5aD1 GLY 81 H -0.25 0.94 0.27 -0.55 8.43 8.85 3h5aD1 GLY 81 HA2 -0.01 0.14 0.33 -0.51 4.01 3.96 3h5aD1 GLY 81 HA3 -0.04 -0.02 0.18 -0.51 4.01 3.62 3h5aD1 GLU 82 H -0.14 0.09 -0.19 -0.55 8.60 7.82 3h5aD1 GLU 82 HA 0.03 0.04 0.34 -0.75 4.29 3.95 3h5aD1 TYR 83 H 0.01 0.26 -0.43 -0.55 8.29 7.58 3h5aD1 TYR 83 HA -0.02 -0.07 0.21 -0.75 4.56 3.93 3h5aD1 TYR 83 HB2 0.01 0.24 -0.00 -0.04 3.06 3.27 3h5aD1 TYR 83 HB3 -0.01 0.01 0.18 -0.04 2.98 3.11 3h5aD1 TYR 83 HD2 -0.02 -0.03 -0.04 -0.04 7.15 7.01 3h5aD1 TYR 83 HE2 -0.03 0.07 -0.06 -0.04 6.85 6.78 3h5aD1 ASN 84 H 0.11 0.35 -0.74 -0.55 8.53 7.71 3h5aD1 ASN 84 HA 0.16 0.20 0.82 -0.75 4.76 5.18 3h5aD1 ASN 84 HB2 0.09 0.02 -0.07 -0.04 2.88 2.88 3h5aD1 ASN 84 HB3 0.08 0.04 0.01 -0.04 2.79 2.88 3h5aD1 ASN 84 HD21 0.06 -0.04 0.01 -0.04 7.03 7.03 3h5aD1 ASN 84 HD22 0.06 -0.01 -0.03 -0.04 7.74 7.72 3h5aD1 ASN 85 H 0.10 0.26 -0.01 -0.55 8.53 8.33 3h5aD1 ASN 85 HA 0.10 0.24 0.83 -0.75 4.76 5.18 3h5aD1 ASN 85 HB2 0.06 0.00 0.11 -0.04 2.88 3.02 3h5aD1 ASN 85 HB3 0.06 0.02 -0.02 -0.04 2.79 2.81 3h5aD1 ASN 85 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.99 3h5aD1 ASN 85 HD22 0.05 0.01 -0.06 -0.04 7.74 7.70 3h5aD1 GLU 88 HA 0.00 -0.05 0.16 -0.75 4.29 3.65 3h5aD1 GLU 88 HB2 0.03 0.01 -0.01 -0.04 2.09 2.08 3h5aD1 GLU 88 HB3 0.01 -0.13 0.02 -0.04 1.99 1.85 3h5aD1 GLU 88 HG2 0.05 0.15 -0.71 -0.04 2.34 1.79 3h5aD1 GLU 88 HG3 0.04 0.03 -0.08 -0.04 2.34 2.29 3h5aD1 ASN 89 H -0.01 0.08 0.06 -0.55 8.53 8.11 3h5aD1 ASN 89 HA -0.04 -0.03 0.32 -0.75 4.76 4.26 3h5aD1 ASN 89 HB2 -0.01 -0.03 0.09 -0.04 2.88 2.89 3h5aD1 ASN 89 HB3 -0.02 0.11 0.40 -0.04 2.79 3.23 3h5aD1 ASN 89 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.97 3h5aD1 ASN 89 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73 3h5aD1 ASN 90 H -0.09 0.10 0.04 -0.55 8.53 8.03 3h5aD1 ASN 90 HA -0.09 0.24 0.52 -0.75 4.76 4.68 3h5aD1 ASN 90 HB2 -0.10 0.12 -0.06 -0.04 2.88 2.80 3h5aD1 ASN 90 HB3 -0.29 -0.06 0.04 -0.04 2.79 2.44 3h5aD1 ASN 90 HD21 0.13 0.03 -0.01 -0.04 7.03 7.15 3h5aD1 ASN 90 HD22 0.02 0.14 -0.03 -0.04 7.74 7.83 3h5aD1 ARG 91 H -0.21 0.25 0.18 -0.55 8.46 8.13 3h5aD1 ARG 91 HA -0.18 0.13 0.47 -0.75 4.34 4.01 3h5aD1 ARG 91 HB2 -0.22 0.02 0.15 -0.04 1.90 1.80 3h5aD1 ARG 91 HB3 -0.23 0.03 0.14 -0.04 1.80 1.71 3h5aD1 ARG 91 HG2 -1.04 -0.04 -0.07 -0.04 1.67 0.49 3h5aD1 ARG 91 HG3 -0.64 0.05 -0.11 -0.04 1.67 0.94 3h5aD1 ARG 91 HD2 -0.22 -0.02 0.05 -0.04 3.22 3.00 3h5aD1 ARG 91 HD3 -0.31 -0.00 0.04 -0.04 3.22 2.90 3h5aD1 TYR 92 H -0.20 0.09 -0.20 -0.55 8.29 7.42 3h5aD1 TYR 92 HA -0.04 0.24 0.78 -0.75 4.56 4.78 3h5aD1 TYR 92 HB2 -0.08 -0.00 0.02 -0.04 3.06 2.95 3h5aD1 TYR 92 HB3 0.19 0.01 0.14 -0.04 2.98 3.28 3h5aD1 TYR 92 HD2 0.05 -0.04 -0.00 -0.04 7.15 7.11 3h5aD1 TYR 92 HE2 0.04 0.09 -0.22 -0.04 6.85 6.72 3h5aD1 SER 93 H -0.23 0.36 -0.46 -0.55 8.46 7.59 3h5aD1 SER 93 HA -0.65 0.06 0.17 -0.75 4.49 3.33 3h5aD1 SER 93 HB2 -0.18 0.04 0.11 -0.04 3.95 3.89 3h5aD1 SER 93 HB3 -0.30 -0.00 0.10 -0.04 3.93 3.68 3h5aD1 ARG 94 H -0.05 0.17 -0.33 -0.55 8.46 7.70 3h5aD1 ARG 94 HA 0.02 0.15 0.74 -0.75 4.34 4.49 3h5aD1 ARG 94 HB2 -0.02 0.05 0.07 -0.04 1.90 1.95 3h5aD1 ARG 94 HB3 -0.01 0.03 -0.08 -0.04 1.80 1.70 3h5aD1 ARG 94 HG2 0.01 0.02 0.05 -0.04 1.67 1.70 3h5aD1 ARG 94 HG3 -0.01 0.02 0.00 -0.04 1.67 1.63 3h5aD1 ARG 94 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.17 3h5aD1 ARG 94 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3h5aD1 ASN 95 H 0.04 0.21 -0.11 -0.55 8.53 8.12 3h5aD1 ASN 95 HA -0.17 0.04 0.58 -0.75 4.76 4.45 3h5aD1 ASN 95 HB2 0.19 0.22 0.15 -0.04 2.88 3.41 3h5aD1 ASN 95 HB3 -0.36 -0.01 0.04 -0.04 2.79 2.42 3h5aD1 ASN 95 HD21 0.16 0.06 0.07 -0.04 7.03 7.28 3h5aD1 ASN 95 HD22 0.28 0.00 0.16 -0.04 7.74 8.13 3h5aD1 PHE 96 H 0.30 0.30 -0.21 -0.55 8.34 8.19 3h5aD1 PHE 96 HA 0.06 0.01 0.33 -0.75 4.62 4.26 3h5aD1 PHE 96 HB2 0.04 0.14 0.11 -0.04 3.15 3.40 3h5aD1 PHE 96 HB3 0.06 0.07 -0.04 -0.04 3.06 3.11 3h5aD1 PHE 96 HD2 0.11 0.05 -0.06 -0.04 7.28 7.34 3h5aD1 PHE 96 HE2 0.10 0.07 -0.08 -0.04 7.38 7.43 3h5aD1 PHE 96 HZ 0.08 0.02 -0.10 -0.04 7.32 7.27 3h5aD1 LEU 97 H 0.11 0.27 -0.42 -0.55 8.37 7.79 3h5aD1 LEU 97 HA 0.15 0.05 0.44 -0.75 4.35 4.25 3h5aD1 LEU 97 HB2 0.07 0.13 0.10 -0.04 1.64 1.89 3h5aD1 LEU 97 HB3 0.19 -0.05 0.02 -0.04 1.64 1.76 3h5aD1 LEU 97 HG 0.13 0.16 0.13 -0.04 1.64 2.01 3h5aD1 LEU 97 HD13 0.11 -0.01 0.03 -0.04 0.93 1.01 3h5aD1 LEU 97 HD23 0.22 -0.02 0.02 -0.04 0.89 1.07 3h5aD1 HIS 98 H -0.03 0.24 -0.19 -0.55 8.41 7.88 3h5aD1 HIS 98 HA -0.11 0.01 0.42 -0.75 4.63 4.18 3h5aD1 HIS 98 HB2 -0.14 -0.04 0.12 -0.04 3.26 3.16 3h5aD1 HIS 98 HB3 -0.48 0.19 0.20 -0.04 3.20 3.07 3h5aD1 HIS 98 HD2 -0.33 0.02 -0.12 -0.04 6.97 6.49 3h5aD1 HIS 98 HE1 0.18 -0.03 -0.06 -0.04 7.75 7.79 3h5aD1 TYR 99 H -0.57 0.57 -0.10 -0.55 8.29 7.63 3h5aD1 TYR 99 HA -0.65 0.04 0.34 -0.75 4.56 3.54 3h5aD1 TYR 99 HB2 -0.33 0.04 0.00 -0.04 3.06 2.73 3h5aD1 TYR 99 HB3 -0.48 -0.06 -0.10 -0.04 2.98 2.31 3h5aD1 TYR 99 HD2 -0.83 -0.04 -0.11 -0.04 7.15 6.12 3h5aD1 TYR 99 HE2 -0.03 -0.01 -0.12 -0.04 6.85 6.65 3h5aD1 GLN 100 H -0.07 0.54 -0.21 -0.55 8.47 8.19 3h5aD1 GLN 100 HA -0.00 0.12 0.36 -0.75 4.36 4.08 3h5aD1 GLN 100 HB2 0.12 0.04 0.24 -0.04 2.15 2.52 3h5aD1 GLN 100 HB3 0.31 -0.02 0.02 -0.04 2.02 2.29 3h5aD1 GLN 100 HG2 0.17 -0.01 0.05 -0.04 2.40 2.57 3h5aD1 GLN 100 HG3 0.06 0.04 0.10 -0.04 2.39 2.55 3h5aD1 GLN 100 HE21 0.19 -0.08 -0.02 -0.04 6.97 7.02 3h5aD1 GLN 100 HE22 0.18 0.32 -0.03 -0.04 7.69 8.11 3h5aD1 SER 101 H -0.37 0.57 -0.11 -0.55 8.46 8.01 3h5aD1 SER 101 HA -0.25 0.15 0.33 -0.75 4.49 3.97 3h5aD1 SER 101 HB2 -0.48 -0.06 0.10 -0.04 3.95 3.46 3h5aD1 SER 101 HB3 -1.18 -0.01 0.11 -0.04 3.93 2.81 3h5aD1 TYR 102 H -0.08 0.30 -0.59 -0.55 8.29 7.36 3h5aD1 TYR 102 HA -0.14 0.12 0.82 -0.75 4.56 4.61 3h5aD1 TYR 102 HB2 -0.17 0.02 0.08 -0.04 3.06 2.95 3h5aD1 TYR 102 HB3 -0.01 0.08 0.08 -0.04 2.98 3.09 3h5aD1 TYR 102 HD2 -0.24 0.23 -0.00 -0.04 7.15 7.11 3h5aD1 TYR 102 HE2 0.06 -0.07 -0.05 -0.04 6.85 6.75 3h5aD1 GLY 103 H -0.32 0.55 -0.12 -0.55 8.43 8.00 3h5aD1 GLY 103 HA2 -0.51 0.04 0.36 -0.51 4.01 3.39 3h5aD1 GLY 103 HA3 -1.68 0.05 0.54 -0.51 4.01 2.41 3h5aD1 ALA 104 H -0.20 0.32 -0.06 -0.55 8.40 7.91 3h5aD1 ALA 104 HA -0.19 0.14 0.68 -0.75 4.34 4.21 3h5aD1 ALA 104 HB3 -0.19 -0.01 -0.03 -0.04 1.41 1.14 3h5aD1 ASN 105 H -0.39 0.20 0.07 -0.55 8.53 7.86 3h5aD1 ASN 105 HA -1.05 0.26 0.82 -0.75 4.76 4.04 3h5aD1 ASN 105 HB2 -1.11 0.10 0.04 -0.04 2.88 1.88 3h5aD1 ASN 105 HB3 -0.42 -0.02 0.20 -0.04 2.79 2.51 3h5aD1 ASN 105 HD21 -0.03 0.00 -0.06 -0.04 7.03 6.90 3h5aD1 ASN 105 HD22 -0.09 0.06 -0.01 -0.04 7.74 7.66 3h5aD1 PRO 106 HA -0.42 0.04 0.21 -0.51 4.44 3.77 3h5aD1 PRO 106 HB2 -1.90 0.01 -0.03 -0.04 2.28 0.32 3h5aD1 PRO 106 HB3 -0.40 0.06 0.14 -0.04 2.02 1.78 3h5aD1 PRO 106 HG2 -0.29 0.01 0.09 -0.04 2.03 1.80 3h5aD1 PRO 106 HG3 -0.10 0.16 0.11 -0.04 2.03 2.16 3h5aD1 PRO 106 HD2 -0.32 0.08 0.26 -0.04 3.68 3.67 3h5aD1 PRO 106 HD3 -0.21 0.25 0.00 -0.04 3.65 3.66 3h5aD1 VAL 107 H -0.34 0.14 -0.30 -0.55 8.24 7.19 3h5aD1 VAL 107 HA -0.19 0.09 0.42 -0.75 4.13 3.70 3h5aD1 VAL 107 HB -0.11 -0.03 0.02 -0.04 2.12 1.97 3h5aD1 VAL 107 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 3h5aD1 VAL 107 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 3h5aD1 LEU 108 H -0.25 0.24 -0.11 -0.55 8.37 7.70 3h5aD1 LEU 108 HA -0.13 0.03 0.45 -0.75 4.35 3.94 3h5aD1 LEU 108 HB2 -0.21 0.10 0.10 -0.04 1.64 1.58 3h5aD1 LEU 108 HB3 -0.14 0.04 0.06 -0.04 1.64 1.56 3h5aD1 LEU 108 HG -0.18 -0.06 0.07 -0.04 1.64 1.43 3h5aD1 LEU 108 HD13 -0.10 0.01 0.03 -0.04 0.93 0.83 3h5aD1 LEU 108 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 3h5aD1 VAL 109 H -0.35 0.30 -0.20 -0.55 8.24 7.44 3h5aD1 VAL 109 HA -0.29 0.19 0.51 -0.75 4.13 3.79 3h5aD1 VAL 109 HB -0.86 -0.00 0.04 -0.04 2.12 1.26 3h5aD1 VAL 109 HG13 -0.97 -0.01 -0.08 -0.04 0.97 -0.13 3h5aD1 VAL 109 HG23 -0.42 0.06 -0.09 -0.04 0.95 0.47 3h5aD1 GLN 110 H -0.29 0.50 -0.13 -0.55 8.47 8.01 3h5aD1 GLN 110 HA -0.17 0.07 0.31 -0.75 4.36 3.81 3h5aD1 GLN 110 HB2 -0.04 0.09 0.19 -0.04 2.15 2.35 3h5aD1 GLN 110 HB3 -0.01 -0.01 -0.05 -0.04 2.02 1.90 3h5aD1 GLN 110 HG2 0.38 -0.00 0.01 -0.04 2.40 2.74 3h5aD1 GLN 110 HG3 0.28 -0.08 -0.00 -0.04 2.39 2.55 3h5aD1 GLN 110 HE21 -0.93 0.24 0.08 -0.04 6.97 6.32 3h5aD1 GLN 110 HE22 -0.58 -0.06 0.01 -0.04 7.69 7.02 3h5aD1 ASP 111 H -0.11 0.51 -0.08 -0.55 8.40 8.18 3h5aD1 ASP 111 HA -0.05 -0.02 0.47 -0.75 4.63 4.28 3h5aD1 ASP 111 HB2 -0.10 0.11 0.21 -0.04 2.71 2.89 3h5aD1 ASP 111 HB3 -0.06 -0.02 -0.02 -0.04 2.70 2.55 3h5aD1 LYS 112 H -0.12 0.63 -0.12 -0.55 8.42 8.25 3h5aD1 LYS 112 HA -0.08 -0.06 0.29 -0.75 4.32 3.72 3h5aD1 LYS 112 HB2 -0.14 0.08 0.13 -0.04 1.87 1.90 3h5aD1 LYS 112 HB3 -0.11 0.13 0.06 -0.04 1.79 1.83 3h5aD1 LYS 112 HG2 -0.09 -0.14 0.05 -0.04 1.46 1.23 3h5aD1 LYS 112 HG3 -0.12 0.26 0.15 -0.04 1.46 1.71 3h5aD1 LYS 112 HD2 -0.13 0.15 -0.04 -0.04 1.69 1.63 3h5aD1 LYS 112 HD3 -0.12 -0.00 0.00 -0.04 1.68 1.52 3h5aD1 LYS 112 HE2 -0.09 -0.10 0.00 -0.04 2.99 2.76 3h5aD1 LYS 112 HE3 -0.12 -0.06 -0.05 -0.04 2.99 2.73 3h5aD1 LEU 113 H -0.12 0.42 -0.41 -0.55 8.37 7.72 3h5aD1 LEU 113 HA -0.05 -0.05 0.42 -0.75 4.35 3.92 3h5aD1 LEU 113 HB2 -0.12 0.20 0.05 -0.04 1.64 1.73 3h5aD1 LEU 113 HB3 -0.06 -0.12 -0.28 -0.04 1.64 1.14 3h5aD1 LEU 113 HG -0.15 0.25 -0.05 -0.04 1.64 1.65 3h5aD1 LEU 113 HD13 -0.07 -0.05 -0.14 -0.04 0.93 0.63 3h5aD1 LEU 113 HD23 -0.02 -0.04 -0.11 -0.04 0.89 0.68 3h5aD1 LYS 114 H -0.07 0.64 0.10 -0.55 8.42 8.53 3h5aD1 LYS 114 HA -0.02 0.08 0.56 -0.75 4.32 4.19 3h5aD1 LYS 114 HB2 -0.04 0.03 0.15 -0.04 1.87 1.98 3h5aD1 LYS 114 HB3 -0.03 0.03 0.23 -0.04 1.79 1.98 3h5aD1 LYS 114 HG2 0.01 -0.10 0.02 -0.04 1.46 1.34 3h5aD1 LYS 114 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 3h5aD1 LYS 114 HD2 0.01 0.12 0.07 -0.04 1.69 1.85 3h5aD1 LYS 114 HD3 0.03 -0.07 0.02 -0.04 1.68 1.62 3h5aD1 LYS 114 HE2 0.04 -0.08 0.01 -0.04 2.99 2.91 3h5aD1 LYS 114 HE3 0.02 0.00 0.04 -0.04 2.99 3.02 3h5aD1 ASN 115 H -0.03 0.59 -0.12 -0.55 8.53 8.42 3h5aD1 ASN 115 HA -0.00 0.07 0.53 -0.75 4.76 4.60 3h5aD1 ASN 115 HB2 -0.03 0.07 0.02 -0.04 2.88 2.90 3h5aD1 ASN 115 HB3 -0.01 -0.09 0.17 -0.04 2.79 2.81 3h5aD1 ASN 115 HD21 -0.03 -0.11 -0.05 -0.04 7.03 6.80 3h5aD1 ASN 115 HD22 -0.04 0.01 -0.17 -0.04 7.74 7.51 3h5aD1 ALA 116 H -0.01 0.30 -0.56 -0.55 8.40 7.59 3h5aD1 ALA 116 HA 0.01 0.14 0.97 -0.75 4.34 4.71 3h5aD1 ALA 116 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3h5aD1 LYS 117 H 0.06 0.19 0.23 -0.55 8.42 8.35 3h5aD1 LYS 117 HA 0.05 0.33 0.90 -0.75 4.32 4.84 3h5aD1 LYS 117 HB2 0.05 0.10 -0.12 -0.04 1.87 1.85 3h5aD1 LYS 117 HB3 0.07 -0.14 0.15 -0.04 1.79 1.84 3h5aD1 LYS 117 HG2 0.09 -0.06 -0.30 -0.04 1.46 1.15 3h5aD1 LYS 117 HG3 0.05 0.01 -0.11 -0.04 1.46 1.37 3h5aD1 LYS 117 HD2 0.08 -0.04 0.04 -0.04 1.69 1.73 3h5aD1 LYS 117 HD3 0.09 0.13 -0.04 -0.04 1.68 1.83 3h5aD1 LYS 117 HE2 0.05 -0.06 -0.07 -0.04 2.99 2.88 3h5aD1 LYS 117 HE3 0.04 0.02 -0.07 -0.04 2.99 2.94 3h5aD1 VAL 118 H 0.06 0.72 0.38 -0.55 8.24 8.86 3h5aD1 VAL 118 HA 0.14 0.21 1.06 -0.75 4.13 4.79 3h5aD1 VAL 118 HB 0.06 -0.03 0.04 -0.04 2.12 2.16 3h5aD1 VAL 118 HG13 0.10 -0.01 -0.22 -0.04 0.97 0.79 3h5aD1 VAL 118 HG23 0.09 0.01 -0.20 -0.04 0.95 0.80 3h5aD1 VAL 119 H 0.16 0.56 0.34 -0.55 8.24 8.75 3h5aD1 VAL 119 HA -0.04 0.11 0.91 -0.75 4.13 4.35 3h5aD1 VAL 119 HB -0.12 0.06 0.18 -0.04 2.12 2.20 3h5aD1 VAL 119 HG13 -0.62 -0.03 -0.27 -0.04 0.97 0.01 3h5aD1 VAL 119 HG23 -0.07 0.04 -0.17 -0.04 0.95 0.71 3h5aD1 ILE 120 H -0.05 0.72 0.32 -0.55 8.25 8.69 3h5aD1 ILE 120 HA -0.01 0.15 1.02 -0.75 4.18 4.58 3h5aD1 ILE 120 HB -0.02 -0.11 0.13 -0.04 1.89 1.85 3h5aD1 ILE 120 HG12 0.01 0.04 -0.14 -0.04 1.49 1.35 3h5aD1 ILE 120 HG13 0.01 -0.02 -0.09 -0.04 1.21 1.07 3h5aD1 ILE 120 HG23 0.00 -0.03 -0.24 -0.04 0.93 0.61 3h5aD1 ILE 120 HD13 0.03 0.03 -0.15 -0.04 0.88 0.75 3h5aD1 LEU 121 H -0.06 0.76 0.21 -0.55 8.37 8.73 3h5aD1 LEU 121 HA -0.17 0.15 0.86 -0.75 4.35 4.44 3h5aD1 LEU 121 HB2 -0.24 0.08 0.01 -0.04 1.64 1.45 3h5aD1 LEU 121 HB3 -0.12 -0.10 0.26 -0.04 1.64 1.64 3h5aD1 LEU 121 HG -0.59 0.07 -0.08 -0.04 1.64 1.00 3h5aD1 LEU 121 HD13 -0.29 -0.00 -0.06 -0.04 0.93 0.53 3h5aD1 LEU 121 HD23 -0.20 -0.01 -0.04 -0.04 0.89 0.60 3h5aD1 GLY 122 H -0.06 0.44 0.13 -0.55 8.43 8.39 3h5aD1 GLY 122 HA2 -0.01 0.01 0.55 -0.51 4.01 4.05 3h5aD1 GLY 122 HA3 -0.02 -0.03 0.97 -0.51 4.01 4.42 3h5aD1 CYS 123 H 0.01 0.20 0.07 -0.55 8.50 8.23 3h5aD1 CYS 123 HA 0.02 0.19 0.60 -0.75 4.58 4.64 3h5aD1 CYS 123 HB2 0.04 -0.07 0.01 -0.04 2.97 2.91 3h5aD1 CYS 123 HB3 0.07 0.05 0.06 -0.04 2.97 3.11 3h5aD1 GLY 124 H 0.04 0.17 -0.58 -0.55 8.43 7.51 3h5aD1 GLY 124 HA2 0.09 0.24 0.80 -0.51 4.01 4.62 3h5aD1 GLY 124 HA3 0.06 0.05 0.30 -0.51 4.01 3.91 3h5aD1 GLY 125 H 0.01 0.26 -0.12 -0.55 8.43 8.03 3h5aD1 GLY 125 HA2 -0.02 0.10 0.21 -0.51 4.01 3.79 3h5aD1 GLY 125 HA3 0.03 0.20 0.58 -0.51 4.01 4.31 3h5aD1 ILE 126 H 0.06 0.32 -0.00 -0.55 8.25 8.09 3h5aD1 ILE 126 HA 0.04 0.16 0.44 -0.75 4.18 4.07 3h5aD1 ILE 126 HB 0.06 -0.01 0.04 -0.04 1.89 1.94 3h5aD1 ILE 126 HG12 0.03 0.12 0.08 -0.04 1.49 1.68 3h5aD1 ILE 126 HG13 0.06 -0.11 0.02 -0.04 1.21 1.15 3h5aD1 ILE 126 HG23 0.03 0.03 -0.21 -0.04 0.93 0.73 3h5aD1 ILE 126 HD13 0.17 0.02 -0.02 -0.04 0.88 1.00 3h5aD1 GLY 127 H 0.03 0.08 -0.24 -0.55 8.43 7.76 3h5aD1 GLY 127 HA2 0.03 0.14 0.28 -0.51 4.01 3.95 3h5aD1 GLY 127 HA3 0.02 0.30 0.24 -0.51 4.01 4.06 3h5aD1 ASN 128 H 0.02 -0.14 -0.64 -0.55 8.53 7.22 3h5aD1 ASN 128 HA -0.02 0.08 0.30 -0.75 4.76 4.36 3h5aD1 ASN 128 HB2 -0.05 -0.22 -0.07 -0.04 2.88 2.51 3h5aD1 ASN 128 HB3 -0.06 0.32 0.07 -0.04 2.79 3.08 3h5aD1 ASN 128 HD21 -1.01 -0.02 -0.11 -0.04 7.03 5.85 3h5aD1 ASN 128 HD22 -0.44 -0.09 0.02 -0.04 7.74 7.19 3h5aD1 HIS 129 H 0.07 0.62 -0.15 -0.55 8.41 8.41 3h5aD1 HIS 129 HA -0.07 0.01 0.29 -0.75 4.63 4.11 3h5aD1 HIS 129 HB2 -0.07 0.05 0.10 -0.04 3.26 3.31 3h5aD1 HIS 129 HB3 -0.04 0.07 0.05 -0.04 3.20 3.23 3h5aD1 HIS 129 HD2 -0.07 -0.02 -0.04 -0.04 6.97 6.79 3h5aD1 HIS 129 HE1 -0.04 0.04 -0.05 -0.04 7.75 7.65 3h5aD1 VAL 130 H 0.07 0.59 -0.17 -0.55 8.24 8.18 3h5aD1 VAL 130 HA 0.04 0.06 0.31 -0.75 4.13 3.77 3h5aD1 VAL 130 HB 0.03 -0.00 0.06 -0.04 2.12 2.17 3h5aD1 VAL 130 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 3h5aD1 VAL 130 HG23 -0.00 0.11 -0.00 -0.04 0.95 1.01 3h5aD1 SER 131 H 0.03 0.57 -0.30 -0.55 8.46 8.22 3h5aD1 SER 131 HA 0.03 0.03 0.32 -0.75 4.49 4.12 3h5aD1 SER 131 HB2 0.02 -0.03 -0.02 -0.04 3.95 3.88 3h5aD1 SER 131 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 3h5aD1 VAL 132 H 0.01 0.35 -0.18 -0.55 8.24 7.87 3h5aD1 VAL 132 HA 0.01 0.04 0.33 -0.75 4.13 3.75 3h5aD1 VAL 132 HB -0.01 0.04 -0.06 -0.04 2.12 2.05 3h5aD1 VAL 132 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 3h5aD1 VAL 132 HG23 -0.10 0.03 0.03 -0.04 0.95 0.86 3h5aD1 ILE 133 H 0.08 0.40 -0.12 -0.55 8.25 8.06 3h5aD1 ILE 133 HA 0.05 0.02 0.37 -0.75 4.18 3.87 3h5aD1 ILE 133 HB 0.05 0.11 0.11 -0.04 1.89 2.12 3h5aD1 ILE 133 HG12 0.06 -0.01 -0.01 -0.04 1.49 1.48 3h5aD1 ILE 133 HG13 0.14 -0.04 0.01 -0.04 1.21 1.28 3h5aD1 ILE 133 HG23 0.03 0.00 -0.17 -0.04 0.93 0.74 3h5aD1 ILE 133 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.72 3h5aD1 LEU 134 H 0.05 0.48 -0.26 -0.55 8.37 8.09 3h5aD1 LEU 134 HA 0.05 0.02 0.33 -0.75 4.35 4.01 3h5aD1 LEU 134 HB2 0.04 0.07 0.10 -0.04 1.64 1.81 3h5aD1 LEU 134 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.57 3h5aD1 LEU 134 HG 0.04 0.13 0.03 -0.04 1.64 1.80 3h5aD1 LEU 134 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 3h5aD1 LEU 134 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 3h5aD1 ALA 135 H 0.04 0.67 -0.05 -0.55 8.40 8.52 3h5aD1 ALA 135 HA 0.05 0.11 0.43 -0.75 4.34 4.18 3h5aD1 ALA 135 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 3h5aD1 THR 136 H 0.06 0.58 -0.17 -0.55 8.28 8.20 3h5aD1 THR 136 HA 0.10 0.11 0.37 -0.75 4.39 4.21 3h5aD1 THR 136 HB 0.05 -0.06 0.06 -0.04 4.32 4.33 3h5aD1 THR 136 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 3h5aD1 SER 137 H 0.10 0.36 -0.26 -0.55 8.46 8.11 3h5aD1 SER 137 HA 0.22 0.06 0.78 -0.75 4.49 4.79 3h5aD1 SER 137 HB2 0.07 0.02 -0.01 -0.04 3.95 3.99 3h5aD1 SER 137 HB3 0.12 -0.08 0.09 -0.04 3.93 4.02 3h5aD1 GLY 138 H 0.12 0.33 -0.36 -0.55 8.43 7.97 3h5aD1 GLY 138 HA2 0.11 0.06 0.16 -0.51 4.01 3.83 3h5aD1 GLY 138 HA3 -0.35 0.04 0.50 -0.51 4.01 3.69 3h5aD1 ILE 139 H 0.03 0.32 -0.01 -0.55 8.25 8.04 3h5aD1 ILE 139 HA -0.00 0.16 0.48 -0.75 4.18 4.07 3h5aD1 ILE 139 HB 0.04 0.00 -0.15 -0.04 1.89 1.74 3h5aD1 ILE 139 HG12 0.03 0.02 -0.02 -0.04 1.49 1.48 3h5aD1 ILE 139 HG13 0.05 -0.15 -0.06 -0.04 1.21 1.01 3h5aD1 ILE 139 HG23 0.04 -0.05 -0.29 -0.04 0.93 0.59 3h5aD1 ILE 139 HD13 0.04 0.01 -0.08 -0.04 0.88 0.80 3h5aD1 GLY 140 H 0.00 0.54 0.33 -0.55 8.43 8.76 3h5aD1 GLY 140 HA2 0.02 -0.05 0.36 -0.51 4.01 3.83 3h5aD1 GLY 140 HA3 0.01 0.46 0.57 -0.51 4.01 4.55 3h5aD1 GLU 141 H 0.03 0.14 -0.11 -0.55 8.60 8.11 3h5aD1 GLU 141 HA 0.03 0.28 0.80 -0.75 4.29 4.64 3h5aD1 GLU 141 HB2 0.02 0.09 -0.07 -0.04 2.09 2.09 3h5aD1 GLU 141 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 3h5aD1 GLU 141 HG2 0.03 -0.09 -0.33 -0.04 2.34 1.91 3h5aD1 GLU 141 HG3 0.02 0.07 -0.03 -0.04 2.34 2.36 3h5aD1 ILE 142 H 0.02 0.45 0.32 -0.55 8.25 8.49 3h5aD1 ILE 142 HA 0.03 0.32 1.08 -0.75 4.18 4.85 3h5aD1 ILE 142 HB 0.02 -0.01 0.05 -0.04 1.89 1.91 3h5aD1 ILE 142 HG12 0.03 -0.08 -0.08 -0.04 1.49 1.32 3h5aD1 ILE 142 HG13 0.04 0.07 -0.14 -0.04 1.21 1.13 3h5aD1 ILE 142 HG23 0.02 -0.05 -0.18 -0.04 0.93 0.68 3h5aD1 ILE 142 HD13 0.03 0.00 -0.25 -0.04 0.88 0.63 3h5aD1 ILE 143 H 0.00 0.49 0.38 -0.55 8.25 8.58 3h5aD1 ILE 143 HA -0.01 0.12 1.04 -0.75 4.18 4.57 3h5aD1 ILE 143 HB -0.03 0.01 0.08 -0.04 1.89 1.92 3h5aD1 ILE 143 HG12 -0.00 -0.03 -0.08 -0.04 1.49 1.34 3h5aD1 ILE 143 HG13 0.01 0.07 -0.39 -0.04 1.21 0.86 3h5aD1 ILE 143 HG23 -0.06 -0.01 -0.23 -0.04 0.93 0.58 3h5aD1 ILE 143 HD13 0.03 0.02 -0.18 -0.04 0.88 0.70 3h5aD1 LEU 144 H -0.02 0.89 0.41 -0.55 8.37 9.11 3h5aD1 LEU 144 HA -0.03 0.10 0.77 -0.75 4.35 4.43 3h5aD1 LEU 144 HB2 -0.00 0.01 0.21 -0.04 1.64 1.82 3h5aD1 LEU 144 HB3 0.00 -0.15 0.05 -0.04 1.64 1.50 3h5aD1 LEU 144 HG 0.00 0.03 -0.13 -0.04 1.64 1.50 3h5aD1 LEU 144 HD13 0.02 0.03 -0.08 -0.04 0.93 0.85 3h5aD1 LEU 144 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 3h5aD1 ILE 145 H -0.05 0.27 0.24 -0.55 8.25 8.16 3h5aD1 ILE 145 HA -0.06 0.29 1.16 -0.75 4.18 4.81 3h5aD1 ILE 145 HB -0.16 -0.01 0.30 -0.04 1.89 1.97 3h5aD1 ILE 145 HG12 -0.11 0.03 -0.16 -0.04 1.49 1.21 3h5aD1 ILE 145 HG13 -0.12 -0.05 -0.71 -0.04 1.21 0.29 3h5aD1 ILE 145 HG23 -0.14 0.01 -0.03 -0.04 0.93 0.74 3h5aD1 ILE 145 HD13 -0.28 0.01 -0.15 -0.04 0.88 0.42 3h5aD1 ASP 146 H -0.03 0.40 0.25 -0.55 8.40 8.47 3h5aD1 ASP 146 HA -0.02 0.20 0.59 -0.75 4.63 4.65 3h5aD1 ASP 146 HB2 0.00 -0.10 -0.09 -0.04 2.71 2.48 3h5aD1 ASP 146 HB3 0.01 -0.03 0.02 -0.04 2.70 2.65 3h5aD1 ASN 147 H -0.00 0.13 -0.00 -0.55 8.53 8.11 3h5aD1 ASN 147 HA -0.01 0.21 0.70 -0.75 4.76 4.90 3h5aD1 ASN 147 HB2 -0.01 -0.03 -0.72 -0.04 2.88 2.07 3h5aD1 ASN 147 HB3 -0.00 -0.03 -0.11 -0.04 2.79 2.61 3h5aD1 ASN 147 HD21 -0.00 0.03 0.04 -0.04 7.03 7.06 3h5aD1 ASN 147 HD22 0.00 -0.07 0.02 -0.04 7.74 7.65 3h5aD1 ASP 148 H -0.00 -0.03 -0.01 -0.55 8.40 7.81 3h5aD1 ASP 148 HA -0.01 0.29 0.88 -0.75 4.63 5.04 3h5aD1 ASP 148 HB2 0.01 -0.10 0.03 -0.04 2.71 2.61 3h5aD1 ASP 148 HB3 -0.00 0.09 0.10 -0.04 2.70 2.85 3h5aD1 GLN 149 H -0.02 0.19 0.17 -0.55 8.47 8.25 3h5aD1 GLN 149 HA -0.06 0.14 0.93 -0.75 4.36 4.61 3h5aD1 GLN 149 HB2 -0.03 -0.08 0.08 -0.04 2.15 2.07 3h5aD1 GLN 149 HB3 -0.05 0.13 -0.07 -0.04 2.02 1.98 3h5aD1 GLN 149 HG2 -0.03 0.05 -0.01 -0.04 2.40 2.36 3h5aD1 GLN 149 HG3 -0.05 0.06 -0.16 -0.04 2.39 2.20 3h5aD1 GLN 149 HE21 -0.02 0.06 -0.23 -0.04 6.97 6.74 3h5aD1 GLN 149 HE22 -0.03 -0.04 -0.19 -0.04 7.69 7.39 3h5aD1 ILE 150 H -0.15 0.83 0.15 -0.55 8.25 8.54 3h5aD1 ILE 150 HA -0.12 -0.05 0.48 -0.75 4.18 3.74 3h5aD1 ILE 150 HB -0.27 0.14 0.02 -0.04 1.89 1.75 3h5aD1 ILE 150 HG12 -1.06 -0.05 -0.06 -0.04 1.49 0.28 3h5aD1 ILE 150 HG13 -0.39 -0.08 -0.11 -0.04 1.21 0.59 3h5aD1 ILE 150 HG23 -0.27 -0.01 -0.28 -0.04 0.93 0.32 3h5aD1 ILE 150 HD13 -0.81 0.02 -0.18 -0.04 0.88 -0.13 3h5aD1 GLU 151 H -0.02 0.10 0.25 -0.55 8.60 8.38 3h5aD1 GLU 151 HA -0.03 0.19 0.74 -0.75 4.29 4.43 3h5aD1 GLU 151 HB2 0.00 -0.05 0.12 -0.04 2.09 2.12 3h5aD1 GLU 151 HB3 -0.01 -0.13 0.13 -0.04 1.99 1.94 3h5aD1 GLU 151 HG2 -0.02 0.07 0.02 -0.04 2.34 2.36 3h5aD1 GLU 151 HG3 -0.01 0.10 0.08 -0.04 2.34 2.47 3h5aD1 ASN 152 H -0.02 0.21 0.17 -0.55 8.53 8.35 3h5aD1 ASN 152 HA -0.00 0.16 0.49 -0.75 4.76 4.65 3h5aD1 ASN 152 HB2 -0.01 0.09 0.12 -0.04 2.88 3.04 3h5aD1 ASN 152 HB3 -0.01 -0.01 0.19 -0.04 2.79 2.92 3h5aD1 ASN 152 HD21 -0.01 0.05 -0.07 -0.04 7.03 6.96 3h5aD1 ASN 152 HD22 -0.01 -0.13 0.03 -0.04 7.74 7.60 3h5aD1 THR 153 H -0.00 0.07 -0.11 -0.55 8.28 7.69 3h5aD1 THR 153 HA 0.00 0.16 0.31 -0.75 4.39 4.11 3h5aD1 THR 153 HB -0.01 0.06 0.08 -0.04 4.32 4.41 3h5aD1 THR 153 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.19 3h5aD1 ASN 154 H 0.03 0.24 -0.59 -0.55 8.53 7.66 3h5aD1 ASN 154 HA 0.04 0.10 0.47 -0.75 4.76 4.61 3h5aD1 ASN 154 HB2 0.11 0.22 0.01 -0.04 2.88 3.17 3h5aD1 ASN 154 HB3 0.15 -0.06 0.10 -0.04 2.79 2.94 3h5aD1 ASN 154 HD21 0.02 0.05 -0.03 -0.04 7.03 7.03 3h5aD1 ASN 154 HD22 0.03 0.06 -0.14 -0.04 7.74 7.64 3h5aD1 LEU 155 H 0.04 0.38 -0.47 -0.55 8.37 7.77 3h5aD1 LEU 155 HA 0.11 0.09 0.21 -0.75 4.35 4.01 3h5aD1 LEU 155 HB2 0.03 0.12 0.07 -0.04 1.64 1.82 3h5aD1 LEU 155 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 3h5aD1 LEU 155 HG 0.07 -0.02 -0.06 -0.04 1.64 1.59 3h5aD1 LEU 155 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3h5aD1 LEU 155 HD23 0.13 0.04 -0.27 -0.04 0.89 0.74 3h5aD1 THR 156 H 0.01 0.17 -0.38 -0.55 8.28 7.53 3h5aD1 THR 156 HA -0.02 0.13 0.42 -0.75 4.39 4.17 3h5aD1 THR 156 HB -0.01 0.08 0.07 -0.04 4.32 4.42 3h5aD1 THR 156 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 3h5aD1 ARG 157 H -0.01 0.21 -0.21 -0.55 8.46 7.90 3h5aD1 ARG 157 HA -0.06 0.21 0.84 -0.75 4.34 4.58 3h5aD1 ARG 157 HB2 -0.03 -0.07 -0.02 -0.04 1.90 1.73 3h5aD1 ARG 157 HB3 -0.06 -0.02 -0.02 -0.04 1.80 1.65 3h5aD1 ARG 157 HG2 -0.01 0.04 0.08 -0.04 1.67 1.74 3h5aD1 ARG 157 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 3h5aD1 ARG 157 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 3h5aD1 ARG 157 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.05 3h5aD1 GLN 158 H -0.04 0.38 -0.13 -0.55 8.47 8.13 3h5aD1 GLN 158 HA -0.19 0.08 0.54 -0.75 4.36 4.04 3h5aD1 GLN 158 HB2 -0.12 0.08 0.18 -0.04 2.15 2.25 3h5aD1 GLN 158 HB3 -0.41 -0.07 0.10 -0.04 2.02 1.59 3h5aD1 GLN 158 HG2 -0.01 -0.09 -0.17 -0.04 2.40 2.08 3h5aD1 GLN 158 HG3 0.07 0.36 0.15 -0.04 2.39 2.92 3h5aD1 GLN 158 HE21 0.09 -0.03 -0.05 -0.04 6.97 6.94 3h5aD1 GLN 158 HE22 0.06 0.06 -0.07 -0.04 7.69 7.69 3h5aD1 VAL 159 H -0.17 0.39 -0.07 -0.55 8.24 7.84 3h5aD1 VAL 159 HA -0.14 0.13 0.23 -0.75 4.13 3.59 3h5aD1 VAL 159 HB -0.25 -0.01 0.06 -0.04 2.12 1.87 3h5aD1 VAL 159 HG13 -0.29 0.01 -0.11 -0.04 0.97 0.54 3h5aD1 VAL 159 HG23 -0.10 0.02 -0.02 -0.04 0.95 0.80 3h5aD1 LEU 160 H -0.54 0.07 -0.65 -0.55 8.37 6.71 3h5aD1 LEU 160 HA -0.15 0.29 0.92 -0.75 4.35 4.66 3h5aD1 LEU 160 HB2 -0.48 -0.11 -0.07 -0.04 1.64 0.94 3h5aD1 LEU 160 HB3 -0.14 -0.03 -0.07 -0.04 1.64 1.36 3h5aD1 LEU 160 HG -0.19 -0.01 -0.19 -0.04 1.64 1.21 3h5aD1 LEU 160 HD13 -0.07 -0.01 -0.07 -0.04 0.93 0.74 3h5aD1 LEU 160 HD23 -0.06 0.03 -0.00 -0.04 0.89 0.81 3h5aD1 PHE 161 H -0.15 0.41 0.04 -0.55 8.34 8.09 3h5aD1 PHE 161 HA -0.02 0.08 0.45 -0.75 4.62 4.37 3h5aD1 PHE 161 HB2 -0.02 0.07 0.04 -0.04 3.15 3.20 3h5aD1 PHE 161 HB3 -0.02 0.05 -0.11 -0.04 3.06 2.93 3h5aD1 PHE 161 HD2 -0.02 0.07 -0.21 -0.04 7.28 7.07 3h5aD1 PHE 161 HE2 -0.01 -0.04 -0.05 -0.04 7.38 7.24 3h5aD1 PHE 161 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 3h5aD1 SER 162 H 0.12 0.10 0.15 -0.55 8.46 8.28 3h5aD1 SER 162 HA 0.04 0.22 0.69 -0.75 4.49 4.69 3h5aD1 SER 162 HB2 0.02 -0.15 0.02 -0.04 3.95 3.80 3h5aD1 SER 162 HB3 0.02 0.01 0.14 -0.04 3.93 4.05 3h5aD1 GLU 163 H 0.02 0.21 0.14 -0.55 8.60 8.42 3h5aD1 GLU 163 HA 0.01 0.10 0.43 -0.75 4.29 4.08 3h5aD1 GLU 163 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 3h5aD1 GLU 163 HB3 -0.00 0.04 0.04 -0.04 1.99 2.03 3h5aD1 GLU 163 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 3h5aD1 GLU 163 HG3 0.01 -0.01 0.11 -0.04 2.34 2.41 3h5aD1 ASP 164 H 0.00 0.05 -0.18 -0.55 8.40 7.72 3h5aD1 ASP 164 HA -0.01 0.09 0.36 -0.75 4.63 4.32 3h5aD1 ASP 164 HB2 -0.00 -0.08 0.06 -0.04 2.71 2.65 3h5aD1 ASP 164 HB3 -0.01 0.06 -0.13 -0.04 2.70 2.58 3h5aD1 ASP 165 H -0.02 0.23 -0.57 -0.55 8.40 7.49 3h5aD1 ASP 165 HA -0.07 0.06 0.18 -0.75 4.63 4.04 3h5aD1 ASP 165 HB2 -0.08 0.21 0.01 -0.04 2.71 2.82 3h5aD1 ASP 165 HB3 -0.24 -0.07 -0.01 -0.04 2.70 2.34 3h5aD1 VAL 166 H -0.05 0.33 -0.37 -0.55 8.24 7.59 3h5aD1 VAL 166 HA -0.10 0.05 0.28 -0.75 4.13 3.60 3h5aD1 VAL 166 HB -0.03 -0.01 -0.02 -0.04 2.12 2.02 3h5aD1 VAL 166 HG13 -0.03 0.05 -0.02 -0.04 0.97 0.93 3h5aD1 VAL 166 HG23 -0.04 -0.04 -0.10 -0.04 0.95 0.73 3h5aD1 GLY 167 H -0.08 0.66 0.24 -0.55 8.43 8.71 3h5aD1 GLY 167 HA2 -0.05 -0.07 0.41 -0.51 4.01 3.79 3h5aD1 GLY 167 HA3 -0.05 0.20 0.87 -0.51 4.01 4.51 3h5aD1 LYS 168 H -0.09 0.47 -0.34 -0.55 8.42 7.91 3h5aD1 LYS 168 HA -0.06 0.08 0.37 -0.75 4.32 3.95 3h5aD1 LYS 168 HB2 -0.12 -0.01 -0.04 -0.04 1.87 1.66 3h5aD1 LYS 168 HB3 -0.07 -0.11 0.12 -0.04 1.79 1.69 3h5aD1 LYS 168 HG2 -0.05 -0.01 -0.01 -0.04 1.46 1.34 3h5aD1 LYS 168 HG3 -0.08 0.25 -0.01 -0.04 1.46 1.57 3h5aD1 LYS 168 HD2 -0.06 -0.06 -0.02 -0.04 1.69 1.51 3h5aD1 LYS 168 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.56 3h5aD1 LYS 168 HE2 -0.04 0.06 -0.04 -0.04 2.99 2.93 3h5aD1 LYS 168 HE3 -0.04 -0.02 -0.13 -0.04 2.99 2.75 3h5aD1 ASN 169 H -0.06 0.16 0.14 -0.55 8.53 8.22 3h5aD1 ASN 169 HA -0.06 0.20 0.65 -0.75 4.76 4.79 3h5aD1 ASN 169 HB2 -0.04 -0.00 0.18 -0.04 2.88 2.98 3h5aD1 ASN 169 HB3 -0.03 -0.10 -0.01 -0.04 2.79 2.61 3h5aD1 ASN 169 HD21 -0.02 0.07 -0.01 -0.04 7.03 7.03 3h5aD1 ASN 169 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 3h5aD1 LYS 170 H -0.07 0.40 0.24 -0.55 8.42 8.44 3h5aD1 LYS 170 HA -0.13 0.06 0.36 -0.75 4.32 3.85 3h5aD1 LYS 170 HB2 0.02 -0.07 0.08 -0.04 1.87 1.85 3h5aD1 LYS 170 HB3 0.11 0.08 -0.03 -0.04 1.79 1.91 3h5aD1 LYS 170 HG2 -0.00 0.01 -0.07 -0.04 1.46 1.36 3h5aD1 LYS 170 HG3 -0.03 0.05 -0.34 -0.04 1.46 1.09 3h5aD1 LYS 170 HD2 0.05 -0.11 -0.15 -0.04 1.69 1.43 3h5aD1 LYS 170 HD3 0.13 0.15 -0.11 -0.04 1.68 1.82 3h5aD1 LYS 170 HE2 0.15 -0.00 -0.06 -0.04 2.99 3.04 3h5aD1 LYS 170 HE3 0.03 0.12 -0.23 -0.04 2.99 2.87 3h5aD1 THR 171 H 0.00 0.13 -0.17 -0.55 8.28 7.70 3h5aD1 THR 171 HA 0.03 0.02 0.27 -0.75 4.39 3.96 3h5aD1 THR 171 HB -0.00 -0.04 0.03 -0.04 4.32 4.26 3h5aD1 THR 171 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 3h5aD1 GLU 172 H -0.01 0.20 -0.40 -0.55 8.60 7.85 3h5aD1 GLU 172 HA 0.00 0.09 0.22 -0.75 4.29 3.85 3h5aD1 GLU 172 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.07 3h5aD1 GLU 172 HB3 -0.03 0.02 0.14 -0.04 1.99 2.08 3h5aD1 GLU 172 HG2 -0.01 0.02 -0.29 -0.04 2.34 2.02 3h5aD1 GLU 172 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 3h5aD1 VAL 173 H -0.02 0.47 -0.00 -0.55 8.24 8.14 3h5aD1 VAL 173 HA 0.01 0.06 0.48 -0.75 4.13 3.93 3h5aD1 VAL 173 HB -0.03 0.06 0.10 -0.04 2.12 2.21 3h5aD1 VAL 173 HG13 0.14 -0.01 -0.14 -0.04 0.97 0.92 3h5aD1 VAL 173 HG23 -0.13 0.01 -0.03 -0.04 0.95 0.75 3h5aD1 ILE 174 H 0.12 0.43 -0.13 -0.55 8.25 8.12 3h5aD1 ILE 174 HA 0.10 0.03 0.19 -0.75 4.18 3.75 3h5aD1 ILE 174 HB 0.05 0.01 0.04 -0.04 1.89 1.95 3h5aD1 ILE 174 HG12 0.05 0.16 -0.05 -0.04 1.49 1.61 3h5aD1 ILE 174 HG13 0.04 0.03 -0.15 -0.04 1.21 1.08 3h5aD1 ILE 174 HG23 0.29 0.07 -0.01 -0.04 0.93 1.25 3h5aD1 ILE 174 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.78 3h5aD1 LYS 175 H 0.04 0.32 -0.32 -0.55 8.42 7.91 3h5aD1 LYS 175 HA 0.02 0.06 0.50 -0.75 4.32 4.15 3h5aD1 LYS 175 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 3h5aD1 LYS 175 HB3 0.01 0.14 0.08 -0.04 1.79 1.98 3h5aD1 LYS 175 HG2 0.01 0.01 -0.20 -0.04 1.46 1.25 3h5aD1 LYS 175 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.39 3h5aD1 LYS 175 HD2 0.01 -0.08 -0.10 -0.04 1.69 1.48 3h5aD1 LYS 175 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.58 3h5aD1 LYS 175 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 3h5aD1 LYS 175 HE3 0.01 0.18 -0.03 -0.04 2.99 3.11 3h5aD1 ARG 176 H 0.03 0.41 -0.11 -0.55 8.46 8.23 3h5aD1 ARG 176 HA 0.01 0.10 0.47 -0.75 4.34 4.17 3h5aD1 ARG 176 HB2 0.01 -0.02 0.10 -0.04 1.90 1.94 3h5aD1 ARG 176 HB3 0.01 0.01 0.12 -0.04 1.80 1.90 3h5aD1 ARG 176 HG2 0.02 0.01 0.18 -0.04 1.67 1.84 3h5aD1 ARG 176 HG3 0.03 0.05 -0.09 -0.04 1.67 1.62 3h5aD1 ARG 176 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 3h5aD1 ARG 176 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 3h5aD1 GLU 177 H 0.04 0.42 -0.16 -0.55 8.60 8.34 3h5aD1 GLU 177 HA 0.01 0.05 0.56 -0.75 4.29 4.17 3h5aD1 GLU 177 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 3h5aD1 GLU 177 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 3h5aD1 GLU 177 HG2 0.06 0.11 -0.00 -0.04 2.34 2.47 3h5aD1 GLU 177 HG3 0.07 -0.01 -0.05 -0.04 2.34 2.32 3h5aD1 LEU 178 H 0.02 0.63 -0.04 -0.55 8.37 8.44 3h5aD1 LEU 178 HA 0.01 0.02 0.42 -0.75 4.35 4.05 3h5aD1 LEU 178 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 3h5aD1 LEU 178 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 3h5aD1 LEU 178 HG 0.02 0.36 0.05 -0.04 1.64 2.03 3h5aD1 LEU 178 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 3h5aD1 LEU 178 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 3h5aD1 LEU 179 H 0.02 0.23 -0.59 -0.55 8.37 7.48 3h5aD1 LEU 179 HA 0.02 0.28 0.34 -0.75 4.35 4.23 3h5aD1 LEU 179 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 3h5aD1 LEU 179 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.50 3h5aD1 LEU 179 HG 0.01 0.10 0.05 -0.04 1.64 1.76 3h5aD1 LEU 179 HD13 0.02 0.05 -0.11 -0.04 0.93 0.84 3h5aD1 LEU 179 HD23 0.01 -0.04 0.00 -0.04 0.89 0.82 3h5aD1 LYS 180 H 0.01 0.36 -0.14 -0.55 8.42 8.10 3h5aD1 LYS 180 HA 0.00 0.01 0.49 -0.75 4.32 4.06 3h5aD1 LYS 180 HB2 0.01 0.10 0.23 -0.04 1.87 2.17 3h5aD1 LYS 180 HB3 -0.00 -0.05 -0.03 -0.04 1.79 1.67 3h5aD1 LYS 180 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 3h5aD1 LYS 180 HG3 0.01 0.12 0.09 -0.04 1.46 1.63 3h5aD1 LYS 180 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 3h5aD1 LYS 180 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 3h5aD1 LYS 180 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3h5aD1 LYS 180 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3h5aD1 ARG 181 H 0.01 0.34 -0.34 -0.55 8.46 7.91 3h5aD1 ARG 181 HA -0.00 0.04 0.55 -0.75 4.34 4.17 3h5aD1 ARG 181 HB2 0.01 0.09 0.10 -0.04 1.90 2.05 3h5aD1 ARG 181 HB3 0.01 0.01 -0.07 -0.04 1.80 1.70 3h5aD1 ARG 181 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 3h5aD1 ARG 181 HG3 -0.01 -0.05 -0.07 -0.04 1.67 1.51 3h5aD1 ARG 181 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 3h5aD1 ARG 181 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 3h5aD1 ASN 182 H 0.02 0.55 -0.21 -0.55 8.53 8.34 3h5aD1 ASN 182 HA 0.02 0.04 0.65 -0.75 4.76 4.72 3h5aD1 ASN 182 HB2 0.05 0.06 -0.23 -0.04 2.88 2.72 3h5aD1 ASN 182 HB3 0.05 0.05 0.12 -0.04 2.79 2.97 3h5aD1 ASN 182 HD21 0.17 -0.04 -0.04 -0.04 7.03 7.08 3h5aD1 ASN 182 HD22 0.13 0.32 0.05 -0.04 7.74 8.20 3h5aD1 SER 183 H 0.01 0.13 0.04 -0.55 8.46 8.10 3h5aD1 SER 183 HA 0.02 0.13 0.42 -0.75 4.49 4.30 3h5aD1 SER 183 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 3h5aD1 SER 183 HB3 0.01 0.11 0.13 -0.04 3.93 4.14 3h5aD1 GLU 184 H 0.03 -0.01 -0.34 -0.55 8.60 7.74 3h5aD1 GLU 184 HA 0.03 0.04 0.47 -0.75 4.29 4.08 3h5aD1 GLU 184 HB2 0.07 0.02 0.01 -0.04 2.09 2.15 3h5aD1 GLU 184 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 3h5aD1 GLU 184 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 3h5aD1 GLU 184 HG3 0.03 -0.08 0.02 -0.04 2.34 2.26 3h5aD1 ILE 185 H 0.04 0.24 -0.22 -0.55 8.25 7.76 3h5aD1 ILE 185 HA 0.03 0.20 0.66 -0.75 4.18 4.32 3h5aD1 ILE 185 HB 0.04 0.08 -0.05 -0.04 1.89 1.91 3h5aD1 ILE 185 HG12 0.04 0.15 0.07 -0.04 1.49 1.70 3h5aD1 ILE 185 HG13 0.03 -0.09 -0.31 -0.04 1.21 0.80 3h5aD1 ILE 185 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.87 3h5aD1 ILE 185 HD13 0.03 -0.04 -0.14 -0.04 0.88 0.70 3h5aD1 SER 186 H 0.02 0.52 0.36 -0.55 8.46 8.82 3h5aD1 SER 186 HA 0.02 0.14 1.01 -0.75 4.49 4.90 3h5aD1 SER 186 HB2 0.02 -0.06 0.06 -0.04 3.95 3.92 3h5aD1 SER 186 HB3 0.02 0.03 0.06 -0.04 3.93 3.99 3h5aD1 VAL 187 H 0.01 0.20 0.23 -0.55 8.24 8.14 3h5aD1 VAL 187 HA 0.01 0.41 1.08 -0.75 4.13 4.88 3h5aD1 VAL 187 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 3h5aD1 VAL 187 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.85 3h5aD1 VAL 187 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 3h5aD1 SER 188 H 0.00 0.43 0.46 -0.55 8.46 8.81 3h5aD1 SER 188 HA 0.00 0.16 0.99 -0.75 4.49 4.88 3h5aD1 SER 188 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 3h5aD1 SER 188 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 3h5aD1 GLU 189 H -0.01 0.22 0.23 -0.55 8.60 8.50 3h5aD1 GLU 189 HA -0.02 0.29 1.16 -0.75 4.29 4.97 3h5aD1 GLU 189 HB2 -0.01 0.00 0.04 -0.04 2.09 2.08 3h5aD1 GLU 189 HB3 -0.01 -0.08 0.02 -0.04 1.99 1.88 3h5aD1 GLU 189 HG2 -0.00 0.03 -0.20 -0.04 2.34 2.13 3h5aD1 GLU 189 HG3 -0.00 -0.03 -0.30 -0.04 2.34 1.97 3h5aD1 ILE 190 H -0.03 0.49 0.33 -0.55 8.25 8.50 3h5aD1 ILE 190 HA -0.03 0.12 0.82 -0.75 4.18 4.34 3h5aD1 ILE 190 HB -0.07 -0.00 0.09 -0.04 1.89 1.87 3h5aD1 ILE 190 HG12 -0.03 0.03 0.02 -0.04 1.49 1.48 3h5aD1 ILE 190 HG13 -0.03 -0.04 -0.65 -0.04 1.21 0.44 3h5aD1 ILE 190 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.67 3h5aD1 ILE 190 HD13 -0.05 0.03 -0.08 -0.04 0.88 0.73 3h5aD1 ALA 191 H -0.02 0.21 0.05 -0.55 8.40 8.09 3h5aD1 ALA 191 HA -0.02 0.19 0.36 -0.75 4.34 4.11 3h5aD1 ALA 191 HB3 -0.01 0.01 0.17 -0.04 1.41 1.53 3h5aD1 LEU 192 H -0.03 0.49 0.14 -0.55 8.37 8.41 3h5aD1 LEU 192 HA -0.02 0.16 0.96 -0.75 4.35 4.70 3h5aD1 LEU 192 HB2 -0.04 0.03 -0.40 -0.04 1.64 1.19 3h5aD1 LEU 192 HB3 -0.06 0.04 -0.21 -0.04 1.64 1.37 3h5aD1 LEU 192 HG -0.05 -0.07 -0.58 -0.04 1.64 0.89 3h5aD1 LEU 192 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.83 3h5aD1 LEU 192 HD23 -0.09 0.02 -0.20 -0.04 0.89 0.58 3h5aD1 ASN 193 H -0.00 0.23 0.15 -0.55 8.53 8.37 3h5aD1 ASN 193 HA -0.01 0.16 0.83 -0.75 4.76 4.99 3h5aD1 ASN 193 HB2 0.03 0.04 0.01 -0.04 2.88 2.92 3h5aD1 ASN 193 HB3 0.05 0.07 -0.04 -0.04 2.79 2.83 3h5aD1 ASN 193 HD21 0.01 -0.07 -0.12 -0.04 7.03 6.81 3h5aD1 ASN 193 HD22 0.04 0.09 -0.06 -0.04 7.74 7.76 3h5aD1 ILE 194 H 0.01 0.20 0.06 -0.55 8.25 7.98 3h5aD1 ILE 194 HA 0.04 0.10 0.70 -0.75 4.18 4.27 3h5aD1 ILE 194 HB 0.02 0.03 0.15 -0.04 1.89 2.05 3h5aD1 ILE 194 HG12 -0.07 -0.04 -0.09 -0.04 1.49 1.25 3h5aD1 ILE 194 HG13 -0.08 0.06 -0.09 -0.04 1.21 1.06 3h5aD1 ILE 194 HG23 0.22 -0.00 -0.19 -0.04 0.93 0.91 3h5aD1 ILE 194 HD13 -0.11 0.01 -0.36 -0.04 0.88 0.38 3h5aD1 ASN 195 H 0.09 0.17 0.18 -0.55 8.53 8.43 3h5aD1 ASN 195 HA 0.22 0.20 0.84 -0.75 4.76 5.27 3h5aD1 ASN 195 HB2 0.08 0.02 0.06 -0.04 2.88 3.00 3h5aD1 ASN 195 HB3 0.12 0.02 0.03 -0.04 2.79 2.92 3h5aD1 ASN 195 HD21 0.07 -0.04 -0.15 -0.04 7.03 6.87 3h5aD1 ASN 195 HD22 0.06 0.11 -0.10 -0.04 7.74 7.76 3h5aD1 ASP 196 H 0.06 0.12 0.14 -0.55 8.40 8.17 3h5aD1 ASP 196 HA -0.34 0.26 0.82 -0.75 4.63 4.62 3h5aD1 ASP 196 HB2 -0.09 -0.07 0.00 -0.04 2.71 2.51 3h5aD1 ASP 196 HB3 -0.17 0.02 0.09 -0.04 2.70 2.60 3h5aD1 TYR 197 H -1.29 0.24 0.10 -0.55 8.29 6.78 3h5aD1 TYR 197 HA -0.72 0.08 0.36 -0.75 4.56 3.53 3h5aD1 TYR 197 HB2 -1.27 0.03 0.13 -0.04 3.06 1.91 3h5aD1 TYR 197 HB3 -0.56 -0.02 0.11 -0.04 2.98 2.47 3h5aD1 TYR 197 HD2 -0.18 -0.04 -0.17 -0.04 7.15 6.71 3h5aD1 TYR 197 HE2 0.05 0.02 -0.06 -0.04 6.85 6.81 3h5aD1 THR 198 H -0.13 0.02 -0.45 -0.55 8.28 7.18 3h5aD1 THR 198 HA 0.10 0.12 0.10 -0.75 4.39 3.95 3h5aD1 THR 198 HB 0.04 -0.03 0.04 -0.04 4.32 4.34 3h5aD1 THR 198 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.04 3h5aD1 ASP 199 H -0.13 0.61 -0.44 -0.55 8.40 7.89 3h5aD1 ASP 199 HA -0.04 0.06 0.31 -0.75 4.63 4.21 3h5aD1 ASP 199 HB2 -0.04 0.12 0.14 -0.04 2.71 2.89 3h5aD1 ASP 199 HB3 -0.06 0.04 -0.01 -0.04 2.70 2.63 3h5aD1 LEU 200 H -0.34 0.47 -0.14 -0.55 8.37 7.82 3h5aD1 LEU 200 HA -0.31 0.01 0.28 -0.75 4.35 3.57 3h5aD1 LEU 200 HB2 -0.85 0.07 -0.00 -0.04 1.64 0.82 3h5aD1 LEU 200 HB3 -0.73 0.06 0.04 -0.04 1.64 0.96 3h5aD1 LEU 200 HG -0.29 0.04 0.06 -0.04 1.64 1.42 3h5aD1 LEU 200 HD13 -0.24 -0.01 -0.17 -0.04 0.93 0.47 3h5aD1 LEU 200 HD23 -0.12 -0.01 -0.08 -0.04 0.89 0.63 3h5aD1 HIS 201 H -0.24 0.33 -0.48 -0.55 8.41 7.48 3h5aD1 HIS 201 HA 0.05 0.13 0.39 -0.75 4.63 4.45 3h5aD1 HIS 201 HB2 0.01 0.05 0.04 -0.04 3.26 3.33 3h5aD1 HIS 201 HB3 0.06 -0.01 0.05 -0.04 3.20 3.26 3h5aD1 HIS 201 HD2 0.31 0.07 -0.05 -0.04 6.97 7.27 3h5aD1 HIS 201 HE1 0.22 -0.08 -0.05 -0.04 7.75 7.79 3h5aD1 LYS 202 H -0.05 0.45 -0.30 -0.55 8.42 7.96 3h5aD1 LYS 202 HA 0.03 0.08 0.46 -0.75 4.32 4.14 3h5aD1 LYS 202 HB2 -0.05 0.20 0.08 -0.04 1.87 2.05 3h5aD1 LYS 202 HB3 -0.03 -0.07 -0.03 -0.04 1.79 1.61 3h5aD1 LYS 202 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 3h5aD1 LYS 202 HG3 0.02 -0.02 -0.09 -0.04 1.46 1.34 3h5aD1 LYS 202 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 3h5aD1 LYS 202 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 3h5aD1 LYS 202 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3h5aD1 LYS 202 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 3h5aD1 VAL 203 H -0.12 0.21 -0.34 -0.55 8.24 7.44 3h5aD1 VAL 203 HA -0.16 0.03 0.46 -0.75 4.13 3.70 3h5aD1 VAL 203 HB -0.31 0.16 0.10 -0.04 2.12 2.03 3h5aD1 VAL 203 HG13 -1.00 0.03 -0.17 -0.04 0.97 -0.21 3h5aD1 VAL 203 HG23 -0.37 -0.05 -0.09 -0.04 0.95 0.40 3h5aD1 PRO 204 HA 0.14 0.08 0.22 -0.51 4.44 4.38 3h5aD1 PRO 204 HB2 0.10 0.17 -0.02 -0.04 2.28 2.48 3h5aD1 PRO 204 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 3h5aD1 PRO 204 HG2 0.02 0.02 -0.10 -0.04 2.03 1.92 3h5aD1 PRO 204 HG3 0.01 -0.01 -0.01 -0.04 2.03 1.97 3h5aD1 PRO 204 HD2 -0.14 -0.02 0.08 -0.04 3.68 3.56 3h5aD1 PRO 204 HD3 -0.05 0.19 0.20 -0.04 3.65 3.96 3h5aD1 GLU 205 H 0.17 0.05 0.12 -0.55 8.60 8.39 3h5aD1 GLU 205 HA 0.29 0.10 0.50 -0.75 4.29 4.43 3h5aD1 GLU 205 HB2 0.14 -0.03 0.12 -0.04 2.09 2.28 3h5aD1 GLU 205 HB3 0.12 -0.03 0.04 -0.04 1.99 2.07 3h5aD1 GLU 205 HG2 0.09 0.06 0.01 -0.04 2.34 2.46 3h5aD1 GLU 205 HG3 0.09 0.05 0.02 -0.04 2.34 2.46 3h5aD1 ALA 206 H 0.23 0.31 0.16 -0.55 8.40 8.55 3h5aD1 ALA 206 HA 0.15 0.07 0.60 -0.75 4.34 4.41 3h5aD1 ALA 206 HB3 0.31 0.06 -0.20 -0.04 1.41 1.54 3h5aD1 ASP 207 H 0.12 0.18 0.28 -0.55 8.40 8.43 3h5aD1 ASP 207 HA 0.12 0.05 0.59 -0.75 4.63 4.63 3h5aD1 ASP 207 HB2 0.12 0.05 0.23 -0.04 2.71 3.06 3h5aD1 ASP 207 HB3 0.11 0.02 0.09 -0.04 2.70 2.88 3h5aD1 ILE 208 H 0.22 0.24 0.09 -0.55 8.25 8.25 3h5aD1 ILE 208 HA 0.14 0.42 0.41 -0.75 4.18 4.40 3h5aD1 ILE 208 HB 0.23 0.14 -0.13 -0.04 1.89 2.09 3h5aD1 ILE 208 HG12 0.10 -0.06 -0.12 -0.04 1.49 1.38 3h5aD1 ILE 208 HG13 -0.03 0.15 -0.32 -0.04 1.21 0.97 3h5aD1 ILE 208 HG23 0.17 -0.04 -0.19 -0.04 0.93 0.83 3h5aD1 ILE 208 HD13 -0.29 -0.02 -0.20 -0.04 0.88 0.33 3h5aD1 TRP 209 H 0.30 0.37 0.34 -0.55 7.97 8.43 3h5aD1 TRP 209 HA 0.06 0.18 1.05 -0.75 4.62 5.15 3h5aD1 TRP 209 HB2 0.14 -0.02 0.16 -0.04 3.23 3.47 3h5aD1 TRP 209 HB3 0.05 -0.07 -0.14 -0.04 3.23 3.03 3h5aD1 TRP 209 HD1 0.07 0.06 -0.42 -0.04 7.22 6.89 3h5aD1 TRP 209 HE1 0.07 0.28 -0.06 -0.04 10.20 10.45 3h5aD1 TRP 209 HE3 -0.07 -0.10 -0.09 -0.04 7.59 7.29 3h5aD1 TRP 209 HZ2 0.03 0.25 -0.18 -0.04 7.44 7.50 3h5aD1 TRP 209 HZ3 -0.21 -0.12 -0.04 -0.04 7.13 6.72 3h5aD1 TRP 209 HH2 -0.59 0.03 -0.04 -0.04 7.19 6.54 3h5aD1 VAL 210 H 0.14 0.77 0.34 -0.55 8.24 8.93 3h5aD1 VAL 210 HA 0.15 0.25 0.95 -0.75 4.13 4.72 3h5aD1 VAL 210 HB 0.05 -0.13 0.21 -0.04 2.12 2.21 3h5aD1 VAL 210 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.78 3h5aD1 VAL 210 HG23 0.09 0.04 -0.12 -0.04 0.95 0.91 3h5aD1 VAL 211 H 0.15 0.90 0.32 -0.55 8.24 9.06 3h5aD1 VAL 211 HA 0.02 0.18 0.95 -0.75 4.13 4.53 3h5aD1 VAL 211 HB 0.10 -0.02 0.16 -0.04 2.12 2.31 3h5aD1 VAL 211 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 3h5aD1 VAL 211 HG23 0.18 0.03 -0.20 -0.04 0.95 0.92 3h5aD1 SER 212 H -0.00 0.25 0.23 -0.55 8.46 8.39 3h5aD1 SER 212 HA 0.01 0.39 0.92 -0.75 4.49 5.06 3h5aD1 SER 212 HB2 0.03 -0.14 -0.07 -0.04 3.95 3.72 3h5aD1 SER 212 HB3 0.03 0.03 -0.15 -0.04 3.93 3.80 3h5aD1 ALA 213 H -0.01 0.09 0.31 -0.55 8.40 8.24 3h5aD1 ALA 213 HA 0.01 -0.13 0.39 -0.75 4.34 3.86 3h5aD1 ALA 213 HB3 -0.01 -0.01 0.21 -0.04 1.41 1.56 3h5aD1 ASP 214 H 0.03 -0.01 0.22 -0.55 8.40 8.08 3h5aD1 ASP 214 HA -0.09 0.26 0.68 -0.75 4.63 4.72 3h5aD1 ASP 214 HB2 -0.02 0.03 0.12 -0.04 2.71 2.80 3h5aD1 ASP 214 HB3 -0.16 0.01 0.17 -0.04 2.70 2.67 3h5aD1 HIS 215 H 0.09 0.01 -0.03 -0.55 8.41 7.93 3h5aD1 HIS 215 HA -0.01 0.09 0.77 -0.75 4.63 4.73 3h5aD1 HIS 215 HB2 0.01 0.04 -0.01 -0.04 3.26 3.26 3h5aD1 HIS 215 HB3 0.00 -0.08 0.08 -0.04 3.20 3.16 3h5aD1 HIS 215 HD2 0.01 -0.04 -0.23 -0.04 6.97 6.67 3h5aD1 HIS 215 HE1 0.02 0.02 0.04 -0.04 7.75 7.79 3h5aD1 PRO 216 HA -0.62 0.06 0.41 -0.51 4.44 3.78 3h5aD1 PRO 216 HB2 -0.49 -0.07 -0.13 -0.04 2.28 1.55 3h5aD1 PRO 216 HB3 -0.28 0.04 0.10 -0.04 2.02 1.84 3h5aD1 PRO 216 HG2 -0.29 0.08 0.04 -0.04 2.03 1.82 3h5aD1 PRO 216 HG3 -0.49 0.02 0.07 -0.04 2.03 1.59 3h5aD1 PRO 216 HD2 -0.32 0.04 0.33 -0.04 3.68 3.69 3h5aD1 PRO 216 HD3 -0.19 0.19 0.09 -0.04 3.65 3.70 3h5aD1 PHE 217 H 0.28 0.15 0.17 -0.55 8.34 8.38 3h5aD1 PHE 217 HA -0.14 0.24 0.44 -0.75 4.62 4.41 3h5aD1 PHE 217 HB2 -0.07 0.05 0.14 -0.04 3.15 3.23 3h5aD1 PHE 217 HB3 -0.05 0.03 0.19 -0.04 3.06 3.19 3h5aD1 PHE 217 HD2 -0.11 -0.07 0.06 -0.04 7.28 7.12 3h5aD1 PHE 217 HE2 -0.04 0.02 0.00 -0.04 7.38 7.32 3h5aD1 PHE 217 HZ -0.01 0.03 -0.00 -0.04 7.32 7.29 3h5aD1 ASN 218 H -0.48 0.05 -0.33 -0.55 8.53 7.22 3h5aD1 ASN 218 HA -0.55 0.20 0.85 -0.75 4.76 4.50 3h5aD1 ASN 218 HB2 -0.55 -0.01 0.11 -0.04 2.88 2.39 3h5aD1 ASN 218 HB3 -1.25 0.04 -0.01 -0.04 2.79 1.53 3h5aD1 ASN 218 HD21 0.04 0.02 0.00 -0.04 7.03 7.05 3h5aD1 ASN 218 HD22 -0.28 -0.03 0.05 -0.04 7.74 7.44 3h5aD1 LEU 219 H -0.43 0.55 -0.38 -0.55 8.37 7.56 3h5aD1 LEU 219 HA -0.75 0.04 0.50 -0.75 4.35 3.39 3h5aD1 LEU 219 HB2 -0.33 0.11 -0.08 -0.04 1.64 1.30 3h5aD1 LEU 219 HB3 -0.26 0.10 -0.01 -0.04 1.64 1.42 3h5aD1 LEU 219 HG -0.17 -0.04 -0.25 -0.04 1.64 1.13 3h5aD1 LEU 219 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.76 3h5aD1 LEU 219 HD23 -0.11 0.06 -0.08 -0.04 0.89 0.72 3h5aD1 ILE 220 H -0.36 0.24 -0.09 -0.55 8.25 7.49 3h5aD1 ILE 220 HA -0.31 0.10 0.24 -0.75 4.18 3.46 3h5aD1 ILE 220 HB -0.93 0.00 -0.10 -0.04 1.89 0.82 3h5aD1 ILE 220 HG12 -0.47 0.08 0.03 -0.04 1.49 1.09 3h5aD1 ILE 220 HG13 -0.33 0.03 0.09 -0.04 1.21 0.96 3h5aD1 ILE 220 HG23 -0.43 0.02 -0.01 -0.04 0.93 0.47 3h5aD1 ILE 220 HD13 -0.37 -0.02 0.06 -0.04 0.88 0.52 3h5aD1 ASN 221 H -0.36 0.11 -0.35 -0.55 8.53 7.39 3h5aD1 ASN 221 HA -0.03 0.00 0.35 -0.75 4.76 4.33 3h5aD1 ASN 221 HB2 -0.31 0.22 0.05 -0.04 2.88 2.80 3h5aD1 ASN 221 HB3 0.03 0.01 -0.00 -0.04 2.79 2.78 3h5aD1 ASN 221 HD21 0.11 0.09 -0.02 -0.04 7.03 7.16 3h5aD1 ASN 221 HD22 0.04 -0.07 -0.05 -0.04 7.74 7.62 3h5aD1 TRP 222 H -0.21 0.37 -0.27 -0.55 7.97 7.32 3h5aD1 TRP 222 HA 0.14 0.02 0.41 -0.75 4.62 4.43 3h5aD1 TRP 222 HB2 -0.11 0.13 0.07 -0.04 3.23 3.28 3h5aD1 TRP 222 HB3 -0.12 -0.03 0.06 -0.04 3.23 3.09 3h5aD1 TRP 222 HD1 0.08 -0.04 -0.13 -0.04 7.22 7.09 3h5aD1 TRP 222 HE1 0.01 0.00 -0.01 -0.04 10.20 10.16 3h5aD1 TRP 222 HE3 -0.09 0.06 -0.27 -0.04 7.59 7.26 3h5aD1 TRP 222 HZ2 0.03 0.02 -0.02 -0.04 7.44 7.42 3h5aD1 TRP 222 HZ3 -0.04 -0.01 -0.73 -0.04 7.13 6.31 3h5aD1 TRP 222 HH2 0.00 0.22 -0.11 -0.04 7.19 7.26 3h5aD1 VAL 223 H -0.05 0.48 -0.11 -0.55 8.24 8.01 3h5aD1 VAL 223 HA 0.04 0.04 0.29 -0.75 4.13 3.74 3h5aD1 VAL 223 HB -0.37 0.06 0.04 -0.04 2.12 1.82 3h5aD1 VAL 223 HG13 -0.08 0.00 -0.08 -0.04 0.97 0.77 3h5aD1 VAL 223 HG23 -0.06 0.10 -0.06 -0.04 0.95 0.89 3h5aD1 ASN 224 H -0.14 0.49 -0.42 -0.55 8.53 7.92 3h5aD1 ASN 224 HA -0.32 0.06 0.36 -0.75 4.76 4.11 3h5aD1 ASN 224 HB2 -0.10 0.09 0.02 -0.04 2.88 2.85 3h5aD1 ASN 224 HB3 -0.01 0.10 0.18 -0.04 2.79 3.02 3h5aD1 ASN 224 HD21 0.02 -0.21 -0.07 -0.04 7.03 6.74 3h5aD1 ASN 224 HD22 0.05 0.12 -0.07 -0.04 7.74 7.80 3h5aD1 LYS 225 H 0.07 0.50 0.10 -0.55 8.42 8.53 3h5aD1 LYS 225 HA 0.05 -0.02 0.44 -0.75 4.32 4.03 3h5aD1 TYR 226 H 0.20 0.75 -0.26 -0.55 8.29 8.42 3h5aD1 TYR 226 HA 0.08 -0.02 0.18 -0.75 4.56 4.05 3h5aD1 TYR 226 HB2 -0.37 -0.08 0.03 -0.04 3.06 2.61 3h5aD1 TYR 226 HB3 -0.14 0.06 0.07 -0.04 2.98 2.93 3h5aD1 TYR 226 HD2 -0.30 -0.02 -0.17 -0.04 7.15 6.62 3h5aD1 TYR 226 HE2 -0.06 0.01 -0.14 -0.04 6.85 6.61 3h5aD1 CYS 227 H -0.09 0.46 -0.20 -0.55 8.50 8.11 3h5aD1 CYS 227 HA -0.28 0.01 0.28 -0.75 4.58 3.84 3h5aD1 CYS 227 HB2 -0.26 0.00 0.23 -0.04 2.97 2.90 3h5aD1 CYS 227 HB3 -0.05 0.20 0.06 -0.04 2.97 3.15 3h5aD1 VAL 228 H -0.18 0.70 0.05 -0.55 8.24 8.25 3h5aD1 VAL 228 HA 0.03 -0.05 0.53 -0.75 4.13 3.89 3h5aD1 VAL 228 HB -0.05 0.14 0.11 -0.04 2.12 2.27 3h5aD1 VAL 228 HG13 0.03 0.02 -0.15 -0.04 0.97 0.82 3h5aD1 VAL 228 HG23 -0.19 -0.01 -0.07 -0.04 0.95 0.64 3h5aD1 ARG 229 H -0.09 0.41 -0.11 -0.55 8.46 8.12 3h5aD1 ARG 229 HA -0.05 0.11 0.71 -0.75 4.34 4.36 3h5aD1 ARG 229 HB2 -0.05 -0.04 0.11 -0.04 1.90 1.88 3h5aD1 ARG 229 HB3 -0.03 -0.05 0.08 -0.04 1.80 1.77 3h5aD1 ARG 229 HG2 -0.03 0.20 0.09 -0.04 1.67 1.90 3h5aD1 ARG 229 HG3 -0.16 0.24 -0.01 -0.04 1.67 1.69 3h5aD1 ARG 229 HD2 0.06 -0.04 -0.07 -0.04 3.22 3.12 3h5aD1 ARG 229 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.12 3h5aD1 ALA 230 H -0.27 0.22 -0.16 -0.55 8.40 7.64 3h5aD1 ALA 230 HA -0.21 0.13 0.88 -0.75 4.34 4.39 3h5aD1 ALA 230 HB3 -0.62 -0.03 0.03 -0.04 1.41 0.74 3h5aD1 ASN 231 H -0.06 0.19 -0.37 -0.55 8.53 7.74 3h5aD1 ASN 231 HA 0.03 -0.03 0.33 -0.75 4.76 4.35 3h5aD1 ASN 231 HB2 -0.03 0.07 -0.21 -0.04 2.88 2.67 3h5aD1 ASN 231 HB3 -0.01 -0.02 0.31 -0.04 2.79 3.03 3h5aD1 ASN 231 HD21 0.00 -0.07 0.01 -0.04 7.03 6.93 3h5aD1 ASN 231 HD22 -0.02 0.03 -0.13 -0.04 7.74 7.58 3h5aD1 GLN 232 H -0.04 0.48 0.02 -0.55 8.47 8.38 3h5aD1 GLN 232 HA -0.10 0.26 0.72 -0.75 4.36 4.48 3h5aD1 GLN 232 HB2 -0.29 0.04 -0.14 -0.04 2.15 1.72 3h5aD1 GLN 232 HB3 -0.40 -0.16 0.08 -0.04 2.02 1.49 3h5aD1 GLN 232 HG2 -1.70 -0.06 -0.10 -0.04 2.40 0.50 3h5aD1 GLN 232 HG3 -1.04 -0.03 -0.29 -0.04 2.39 1.00 3h5aD1 GLN 232 HE21 0.02 0.51 -0.08 -0.04 6.97 7.38 3h5aD1 GLN 232 HE22 -0.28 0.23 -0.11 -0.04 7.69 7.50 3h5aD1 PRO 233 HA 0.04 0.14 0.76 -0.51 4.44 4.87 3h5aD1 PRO 233 HB2 -0.18 -0.02 0.16 -0.04 2.28 2.20 3h5aD1 PRO 233 HB3 -0.21 -0.02 0.26 -0.04 2.02 2.00 3h5aD1 PRO 233 HG2 0.24 0.24 0.24 -0.04 2.03 2.71 3h5aD1 PRO 233 HG3 0.08 -0.04 0.13 -0.04 2.03 2.16 3h5aD1 PRO 233 HD2 0.02 0.19 0.22 -0.04 3.68 4.08 3h5aD1 PRO 233 HD3 0.01 0.24 0.31 -0.04 3.65 4.17 3h5aD1 TYR 234 H -0.07 0.29 0.36 -0.55 8.29 8.33 3h5aD1 TYR 234 HA 0.04 -0.02 0.84 -0.75 4.56 4.67 3h5aD1 TYR 234 HB2 0.16 0.03 0.10 -0.04 3.06 3.31 3h5aD1 TYR 234 HB3 -0.08 0.09 -0.24 -0.04 2.98 2.71 3h5aD1 TYR 234 HD2 0.01 0.12 -0.22 -0.04 7.15 7.03 3h5aD1 TYR 234 HE2 -0.25 -0.06 -0.08 -0.04 6.85 6.41 3h5aD1 ILE 235 H 0.22 0.76 0.40 -0.55 8.25 9.08 3h5aD1 ILE 235 HA -0.11 0.30 1.11 -0.75 4.18 4.72 3h5aD1 ILE 235 HB -0.07 -0.01 -0.07 -0.04 1.89 1.70 3h5aD1 ILE 235 HG12 0.10 -0.07 -0.22 -0.04 1.49 1.26 3h5aD1 ILE 235 HG13 0.05 0.14 -0.07 -0.04 1.21 1.28 3h5aD1 ILE 235 HG23 0.07 -0.02 -0.04 -0.04 0.93 0.89 3h5aD1 ILE 235 HD13 0.11 -0.02 -0.04 -0.04 0.88 0.89 3h5aD1 ASN 236 H 0.07 0.41 0.05 -0.55 8.53 8.51 3h5aD1 ASN 236 HA 0.11 0.26 0.78 -0.75 4.76 5.15 3h5aD1 ASN 236 HB2 0.19 -0.02 0.05 -0.04 2.88 3.06 3h5aD1 ASN 236 HB3 0.10 -0.02 0.05 -0.04 2.79 2.88 3h5aD1 ASN 236 HD21 -0.07 0.01 0.04 -0.04 7.03 6.97 3h5aD1 ASN 236 HD22 -0.01 0.15 0.19 -0.04 7.74 8.02 3h5aD1 ALA 237 H 0.04 0.62 0.41 -0.55 8.40 8.92 3h5aD1 ALA 237 HA 0.12 0.15 0.73 -0.75 4.34 4.59 3h5aD1 ALA 237 HB3 0.07 -0.01 -0.10 -0.04 1.41 1.33 3h5aD1 GLY 238 H 0.07 0.49 0.41 -0.55 8.43 8.85 3h5aD1 GLY 238 HA2 -0.01 -0.08 0.44 -0.51 4.01 3.85 3h5aD1 GLY 238 HA3 -0.11 0.19 0.61 -0.51 4.01 4.19 3h5aD1 TYR 239 H -0.59 0.25 0.26 -0.55 8.29 7.65 3h5aD1 TYR 239 HA -0.02 0.28 1.01 -0.75 4.56 5.08 3h5aD1 TYR 239 HB2 -0.00 0.16 -0.10 -0.04 3.06 3.07 3h5aD1 TYR 239 HB3 0.00 -0.09 -0.18 -0.04 2.98 2.68 3h5aD1 TYR 239 HD2 0.02 -0.05 -0.21 -0.04 7.15 6.87 3h5aD1 TYR 239 HE2 0.03 -0.03 -0.00 -0.04 6.85 6.81 3h5aD1 VAL 240 H 0.08 0.69 0.11 -0.55 8.24 8.56 3h5aD1 VAL 240 HA 0.09 0.11 0.66 -0.75 4.13 4.24 3h5aD1 VAL 240 HB -0.09 -0.01 0.14 -0.04 2.12 2.11 3h5aD1 VAL 240 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 3h5aD1 VAL 240 HG23 -0.05 0.02 -0.17 -0.04 0.95 0.71 3h5aD1 ASN 241 H 0.30 0.13 -0.00 -0.55 8.53 8.41 3h5aD1 ASN 241 HA 0.13 0.00 0.17 -0.75 4.76 4.31 3h5aD1 ASN 241 HB2 0.06 0.08 -0.04 -0.04 2.88 2.94 3h5aD1 ASN 241 HB3 0.04 -0.02 0.31 -0.04 2.79 3.08 3h5aD1 ASN 241 HD21 0.27 0.04 0.06 -0.04 7.03 7.36 3h5aD1 ASN 241 HD22 0.11 0.03 0.04 -0.04 7.74 7.88 3h5aD1 ASP 242 H -0.01 0.13 0.23 -0.55 8.40 8.21 3h5aD1 ASP 242 HA 0.05 0.07 0.65 -0.75 4.63 4.64 3h5aD1 ASP 242 HB2 0.03 -0.04 0.21 -0.04 2.71 2.86 3h5aD1 ASP 242 HB3 -0.02 0.07 0.09 -0.04 2.70 2.80 3h5aD1 ILE 243 H -0.06 0.46 -0.44 -0.55 8.25 7.66 3h5aD1 ILE 243 HA -0.22 0.25 1.03 -0.75 4.18 4.49 3h5aD1 ILE 243 HB -0.34 0.03 0.13 -0.04 1.89 1.66 3h5aD1 ILE 243 HG12 -1.10 -0.04 -0.06 -0.04 1.49 0.24 3h5aD1 ILE 243 HG13 -0.44 -0.11 -0.13 -0.04 1.21 0.49 3h5aD1 ILE 243 HG23 -0.73 0.04 -0.28 -0.04 0.93 -0.08 3h5aD1 ILE 243 HD13 -1.14 0.00 -0.06 -0.04 0.88 -0.36 3h5aD1 ALA 244 H -0.03 0.43 0.22 -0.55 8.40 8.48 3h5aD1 ALA 244 HA 0.08 0.06 0.70 -0.75 4.34 4.42 3h5aD1 ALA 244 HB3 0.05 -0.02 0.11 -0.04 1.41 1.52 3h5aD1 VAL 245 H 0.09 0.61 0.43 -0.55 8.24 8.82 3h5aD1 VAL 245 HA 0.08 0.38 1.03 -0.75 4.13 4.87 3h5aD1 VAL 245 HB 0.02 -0.01 -0.20 -0.04 2.12 1.89 3h5aD1 VAL 245 HG13 0.03 -0.01 -0.33 -0.04 0.97 0.62 3h5aD1 VAL 245 HG23 -0.05 0.00 -0.35 -0.04 0.95 0.51 3h5aD1 PHE 246 H 0.08 0.52 0.20 -0.55 8.34 8.59 3h5aD1 PHE 246 HA 0.02 0.06 0.78 -0.75 4.62 4.72 3h5aD1 PHE 246 HB2 0.01 0.13 0.19 -0.04 3.15 3.43 3h5aD1 PHE 246 HB3 0.01 -0.06 0.15 -0.04 3.06 3.12 3h5aD1 PHE 246 HD2 0.02 -0.00 -0.09 -0.04 7.28 7.16 3h5aD1 PHE 246 HE2 0.03 -0.03 -0.11 -0.04 7.38 7.22 3h5aD1 PHE 246 HZ 0.03 0.01 -0.08 -0.04 7.32 7.24 3h5aD1 GLY 247 H 0.09 0.17 -0.34 -0.55 8.43 7.80 3h5aD1 GLY 247 HA2 0.01 -0.05 0.14 -0.51 4.01 3.59 3h5aD1 GLY 247 HA3 0.08 -0.06 0.22 -0.51 4.01 3.74 3h5aD1 PRO 248 HA -0.07 0.46 0.42 -0.51 4.44 4.74 3h5aD1 PRO 248 HB2 -0.03 0.07 -0.20 -0.04 2.28 2.08 3h5aD1 PRO 248 HB3 -0.01 0.03 -0.11 -0.04 2.02 1.89 3h5aD1 PRO 248 HG2 0.12 -0.06 0.01 -0.04 2.03 2.06 3h5aD1 PRO 248 HG3 0.19 0.00 -0.06 -0.04 2.03 2.13 3h5aD1 PRO 248 HD2 0.19 -0.03 0.15 -0.04 3.68 3.96 3h5aD1 PRO 248 HD3 0.10 0.12 0.07 -0.04 3.65 3.90 3h5aD1 LEU 249 H -0.09 0.23 -0.04 -0.55 8.37 7.92 3h5aD1 LEU 249 HA -0.25 0.26 0.93 -0.75 4.35 4.54 3h5aD1 LEU 249 HB2 -0.11 0.00 0.06 -0.04 1.64 1.55 3h5aD1 LEU 249 HB3 -0.12 -0.13 -0.02 -0.04 1.64 1.33 3h5aD1 LEU 249 HG -0.28 -0.04 -0.15 -0.04 1.64 1.13 3h5aD1 LEU 249 HD13 -0.60 0.02 -0.31 -0.04 0.93 -0.00 3h5aD1 LEU 249 HD23 -0.23 -0.01 -0.10 -0.04 0.89 0.50 3h5aD1 TYR 250 H -0.47 0.71 0.24 -0.55 8.29 8.21 3h5aD1 TYR 250 HA -0.22 0.14 0.80 -0.75 4.56 4.53 3h5aD1 TYR 250 HB2 -0.37 -0.04 -0.03 -0.04 3.06 2.58 3h5aD1 TYR 250 HB3 -0.99 0.03 0.18 -0.04 2.98 2.16 3h5aD1 TYR 250 HD2 -0.01 0.13 -0.20 -0.04 7.15 7.03 3h5aD1 TYR 250 HE2 -0.00 0.02 -0.23 -0.04 6.85 6.59 3h5aD1 VAL 251 H -0.50 0.15 0.07 -0.55 8.24 7.42 3h5aD1 VAL 251 HA -0.47 0.29 0.78 -0.75 4.13 3.98 3h5aD1 VAL 251 HB -0.16 0.10 0.03 -0.04 2.12 2.05 3h5aD1 VAL 251 HG13 -0.15 -0.03 -0.10 -0.04 0.97 0.66 3h5aD1 VAL 251 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.71 3h5aD1 PRO 252 HA -0.12 -0.08 0.33 -0.51 4.44 4.06 3h5aD1 PRO 252 HB2 -0.06 0.06 0.06 -0.04 2.28 2.30 3h5aD1 PRO 252 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 3h5aD1 PRO 252 HG2 -0.03 0.11 -0.02 -0.04 2.03 2.04 3h5aD1 PRO 252 HG3 -0.00 0.08 -0.32 -0.04 2.03 1.74 3h5aD1 PRO 252 HD2 -0.20 0.15 0.14 -0.04 3.68 3.72 3h5aD1 PRO 252 HD3 -0.21 0.17 -0.25 -0.04 3.65 3.31 3h5aD1 GLY 253 H -0.02 0.03 0.18 -0.55 8.43 8.08 3h5aD1 GLY 253 HA2 -0.01 -0.07 0.41 -0.51 4.01 3.83 3h5aD1 GLY 253 HA3 -0.02 0.09 0.37 -0.51 4.01 3.94 3h5aD1 LYS 254 H -0.13 -0.20 0.13 -0.55 8.42 7.67 3h5aD1 LYS 254 HA -0.05 0.11 0.53 -0.75 4.32 4.16 3h5aD1 LYS 254 HB2 -0.11 0.09 -0.11 -0.04 1.87 1.69 3h5aD1 LYS 254 HB3 -0.06 -0.06 0.04 -0.04 1.79 1.67 3h5aD1 LYS 254 HG2 -0.04 -0.04 0.21 -0.04 1.46 1.55 3h5aD1 LYS 254 HG3 -0.06 0.25 -0.24 -0.04 1.46 1.38 3h5aD1 LYS 254 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 3h5aD1 LYS 254 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.55 3h5aD1 LYS 254 HE2 -0.02 -0.06 0.03 -0.04 2.99 2.90 3h5aD1 LYS 254 HE3 -0.03 0.05 0.02 -0.04 2.99 2.99 3h5aD1 THR 255 H -0.12 -0.17 0.28 -0.55 8.28 7.72 3h5aD1 THR 255 HA -0.05 0.28 1.18 -0.75 4.39 5.05 3h5aD1 THR 255 HB -0.06 -0.01 0.23 -0.04 4.32 4.44 3h5aD1 THR 255 HG23 -0.11 0.05 -0.11 -0.04 1.22 1.00 3h5aD1 GLY 256 H 0.02 -0.12 0.15 -0.55 8.43 7.93 3h5aD1 GLY 256 HA2 0.10 -0.07 0.43 -0.51 4.01 3.96 3h5aD1 GLY 256 HA3 0.04 0.16 0.56 -0.51 4.01 4.26 3h5aD1 CYS 257 H 0.08 -0.04 0.15 -0.55 8.50 8.15 3h5aD1 CYS 257 HA 0.19 0.26 0.20 -0.75 4.58 4.47 3h5aD1 CYS 257 HB2 -0.09 0.03 0.06 -0.04 2.97 2.93 3h5aD1 CYS 257 HB3 0.03 0.08 -0.03 -0.04 2.97 3.02 3h5aD1 TYR 258 H 0.19 0.17 0.09 -0.55 8.29 8.19 3h5aD1 TYR 258 HA 0.03 0.19 0.25 -0.75 4.56 4.28 3h5aD1 TYR 258 HB2 0.14 0.07 0.06 -0.04 3.06 3.28 3h5aD1 TYR 258 HB3 0.02 -0.05 -0.02 -0.04 2.98 2.89 3h5aD1 TYR 258 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 3h5aD1 TYR 258 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 3h5aD1 GLU 259 H 0.05 -0.10 -0.59 -0.55 8.60 7.41 3h5aD1 GLU 259 HA -0.06 0.25 0.77 -0.75 4.29 4.50 3h5aD1 GLU 259 HB2 0.05 0.01 -0.03 -0.04 2.09 2.08 3h5aD1 GLU 259 HB3 0.02 -0.11 0.00 -0.04 1.99 1.86 3h5aD1 GLU 259 HG2 0.00 -0.10 -0.10 -0.04 2.34 2.11 3h5aD1 GLU 259 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 3h5aD1 CYS 260 H -0.00 0.03 -0.07 -0.55 8.50 7.91 3h5aD1 CYS 260 HA -0.01 -0.09 0.28 -0.75 4.58 4.00 3h5aD1 CYS 260 HB2 -0.02 0.27 -0.08 -0.04 2.97 3.10 3h5aD1 CYS 260 HB3 -0.01 0.11 -0.05 -0.04 2.97 2.97 3h5aD1 GLN 261 H -0.09 0.10 -0.48 -0.55 8.47 7.46 3h5aD1 GLN 261 HA -0.05 0.18 0.69 -0.75 4.36 4.43 3h5aD1 GLN 261 HB2 -0.10 0.03 0.00 -0.04 2.15 2.04 3h5aD1 GLN 261 HB3 -0.07 -0.05 0.11 -0.04 2.02 1.97 3h5aD1 GLN 261 HG2 -0.05 0.01 -0.25 -0.04 2.40 2.06 3h5aD1 GLN 261 HG3 -0.05 0.05 -0.38 -0.04 2.39 1.96 3h5aD1 GLN 261 HE21 -0.02 -0.05 -0.30 -0.04 6.97 6.55 3h5aD1 GLN 261 HE22 -0.03 0.92 -0.22 -0.04 7.69 8.33 3h5aD1 LYS 262 H -0.08 0.61 -0.07 -0.55 8.42 8.32 3h5aD1 LYS 262 HA -0.08 0.01 0.41 -0.75 4.32 3.91 3h5aD1 LYS 262 HB2 -0.06 0.20 0.18 -0.04 1.87 2.15 3h5aD1 LYS 262 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 3h5aD1 LYS 262 HG2 -0.06 -0.02 0.07 -0.04 1.46 1.40 3h5aD1 LYS 262 HG3 -0.15 0.02 0.05 -0.04 1.46 1.34 3h5aD1 LYS 262 HD2 -0.13 0.11 0.12 -0.04 1.69 1.75 3h5aD1 LYS 262 HD3 -0.03 -0.06 0.04 -0.04 1.68 1.59 3h5aD1 LYS 262 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 3h5aD1 LYS 262 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 3h5aD1 VAL 263 H -0.03 0.17 0.18 -0.55 8.24 8.01 3h5aD1 VAL 263 HA -0.02 0.18 0.84 -0.75 4.13 4.37 3h5aD1 VAL 263 HB -0.02 -0.01 0.03 -0.04 2.12 2.07 3h5aD1 VAL 263 HG13 -0.01 -0.06 -0.03 -0.04 0.97 0.83 3h5aD1 VAL 263 HG23 -0.02 0.08 -0.16 -0.04 0.95 0.80 3h5aD1 VAL 264 H -0.01 0.13 0.12 -0.55 8.24 7.94 3h5aD1 VAL 264 HA -0.00 0.08 0.27 -0.75 4.13 3.71 3h5aD1 ALA 265 H -0.00 -0.04 -0.13 -0.55 8.40 7.68 3h5aD1 ALA 265 HA -0.00 -0.12 0.34 -0.75 4.34 3.80 3h5aD1 ALA 265 HB3 0.00 0.10 -0.04 -0.04 1.41 1.43 3h5aD1 ASP 266 H 0.00 0.07 0.03 -0.55 8.40 7.95 3h5aD1 ASP 266 HA 0.00 0.03 0.18 -0.75 4.63 4.10 3h5aD1 LYS 272 HA 0.01 -0.04 0.29 -0.75 4.32 3.82 3h5aD1 GLU 273 H 0.01 0.20 0.13 -0.55 8.60 8.40 3h5aD1 GLU 273 HA 0.03 0.11 0.51 -0.75 4.29 4.18 3h5aD1 ASN 274 H 0.02 0.06 -0.29 -0.55 8.53 7.78 3h5aD1 ASN 274 HA 0.06 0.17 0.68 -0.75 4.76 4.91 3h5aD1 ASN 274 HB2 0.04 0.06 0.06 -0.04 2.88 3.00 3h5aD1 ASN 274 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 3h5aD1 ASN 274 HD21 0.02 0.03 -0.05 -0.04 7.03 6.99 3h5aD1 ASN 274 HD22 0.03 0.02 -0.09 -0.04 7.74 7.66 3h5aD1 ILE 275 H 0.03 0.18 -0.07 -0.55 8.25 7.84 3h5aD1 ILE 275 HA 0.03 0.11 0.68 -0.75 4.18 4.25 3h5aD1 ILE 275 HB 0.01 -0.00 0.10 -0.04 1.89 1.96 3h5aD1 ILE 275 HG12 0.02 0.09 0.09 -0.04 1.49 1.65 3h5aD1 ILE 275 HG13 0.02 0.07 -0.22 -0.04 1.21 1.03 3h5aD1 ILE 275 HG23 0.02 0.00 0.04 -0.04 0.93 0.95 3h5aD1 ILE 275 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.80 3h5aD1 ASP 276 H 0.04 0.37 -0.10 -0.55 8.40 8.16 3h5aD1 ASP 276 HA 0.02 0.04 0.39 -0.75 4.63 4.32 3h5aD1 ASP 276 HB2 0.03 0.11 0.09 -0.04 2.71 2.90 3h5aD1 ASP 276 HB3 0.04 0.03 0.07 -0.04 2.70 2.80 3h5aD1 HIS 277 H 0.13 0.22 -0.65 -0.55 8.41 7.57 3h5aD1 HIS 277 HA 0.00 0.06 0.55 -0.75 4.63 4.49 3h5aD1 HIS 277 HB2 0.00 0.03 0.13 -0.04 3.26 3.39 3h5aD1 HIS 277 HB3 0.00 0.21 0.16 -0.04 3.20 3.53 3h5aD1 HIS 277 HD2 0.00 0.02 -0.01 -0.04 6.97 6.95 3h5aD1 HIS 277 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 3h5aD1 LYS 278 H -0.01 0.25 -0.17 -0.55 8.42 7.94 3h5aD1 LYS 278 HA -0.25 0.05 0.49 -0.75 4.32 3.86 3h5aD1 LYS 278 HB2 -0.02 0.08 0.21 -0.04 1.87 2.10 3h5aD1 LYS 278 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 3h5aD1 LYS 278 HG2 -0.08 -0.01 0.04 -0.04 1.46 1.36 3h5aD1 LYS 278 HG3 -0.03 0.05 0.06 -0.04 1.46 1.50 3h5aD1 LYS 278 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 3h5aD1 LYS 278 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 3h5aD1 LYS 278 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 3h5aD1 LYS 278 HE3 0.06 0.03 -0.02 -0.04 2.99 3.01 3h5aD1 ILE 279 H -0.02 0.49 -0.08 -0.55 8.25 8.09 3h5aD1 ILE 279 HA -0.03 0.03 0.43 -0.75 4.18 3.86 3h5aD1 ILE 279 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 3h5aD1 ILE 279 HG12 0.00 -0.01 0.09 -0.04 1.49 1.53 3h5aD1 ILE 279 HG13 -0.01 -0.01 0.02 -0.04 1.21 1.18 3h5aD1 ILE 279 HG23 -0.00 0.06 -0.00 -0.04 0.93 0.94 3h5aD1 ILE 279 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 3h5aD1 LYS 280 H -0.02 0.39 -0.21 -0.55 8.42 8.02 3h5aD1 LYS 280 HA -0.02 0.01 0.36 -0.75 4.32 3.92 3h5aD1 LYS 280 HB2 -0.00 0.17 0.17 -0.04 1.87 2.17 3h5aD1 LYS 280 HB3 -0.01 0.00 -0.06 -0.04 1.79 1.68 3h5aD1 LYS 280 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 3h5aD1 LYS 280 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 3h5aD1 LYS 280 HD2 0.01 -0.02 0.09 -0.04 1.69 1.73 3h5aD1 LYS 280 HD3 0.04 0.05 0.05 -0.04 1.68 1.78 3h5aD1 LYS 280 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3h5aD1 LYS 280 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 3h5aD1 LEU 281 H -0.11 0.37 -0.26 -0.55 8.37 7.82 3h5aD1 LEU 281 HA -0.04 0.02 0.32 -0.75 4.35 3.90 3h5aD1 LEU 281 HB2 -0.21 0.06 0.13 -0.04 1.64 1.57 3h5aD1 LEU 281 HB3 -0.14 0.06 0.16 -0.04 1.64 1.69 3h5aD1 LEU 281 HG -0.04 -0.00 -0.12 -0.04 1.64 1.43 3h5aD1 LEU 281 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 3h5aD1 LEU 281 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.73 3h5aD1 ILE 282 H -0.05 0.58 -0.02 -0.55 8.25 8.21 3h5aD1 ILE 282 HA -0.00 0.01 0.44 -0.75 4.18 3.87 3h5aD1 ILE 282 HB -0.02 0.09 0.19 -0.04 1.89 2.12 3h5aD1 ILE 282 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.46 3h5aD1 ILE 282 HG13 -0.03 0.04 0.09 -0.04 1.21 1.26 3h5aD1 ILE 282 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.78 3h5aD1 ILE 282 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 3h5aD1 ASN 283 H -0.01 0.68 -0.07 -0.55 8.53 8.58 3h5aD1 ASN 283 HA 0.03 -0.03 0.40 -0.75 4.76 4.40 3h5aD1 ASN 283 HB2 -0.03 0.12 0.10 -0.04 2.88 3.04 3h5aD1 ASN 283 HB3 -0.05 -0.07 0.06 -0.04 2.79 2.70 3h5aD1 ASN 283 HD21 -0.04 -0.07 -0.04 -0.04 7.03 6.84 3h5aD1 ASN 283 HD22 -0.03 -0.01 -0.09 -0.04 7.74 7.56 3h5aD1 SER 284 H -0.00 0.43 -0.42 -0.55 8.46 7.92 3h5aD1 SER 284 HA 0.00 -0.02 0.43 -0.75 4.49 4.15 3h5aD1 SER 284 HB2 -0.01 -0.12 0.13 -0.04 3.95 3.91 3h5aD1 SER 284 HB3 -0.01 0.09 0.13 -0.04 3.93 4.09 3h5aD1 ARG 285 H 0.04 0.44 -0.49 -0.55 8.46 7.90 3h5aD1 ARG 285 HA 0.02 0.08 0.62 -0.75 4.34 4.31 3h5aD1 ARG 285 HB2 0.03 0.20 0.16 -0.04 1.90 2.25 3h5aD1 ARG 285 HB3 0.01 -0.11 0.14 -0.04 1.80 1.80 3h5aD1 ARG 285 HG2 0.00 -0.06 -0.01 -0.04 1.67 1.56 3h5aD1 ARG 285 HG3 0.00 0.14 -0.03 -0.04 1.67 1.74 3h5aD1 ARG 285 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.07 3h5aD1 ARG 285 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.14 3h5aD1 PHE 286 H 0.18 0.37 -0.30 -0.55 8.34 8.04 3h5aD1 PHE 286 HA -0.00 -0.06 0.33 -0.75 4.62 4.14 3h5aD1 PHE 286 HB2 -0.01 0.01 0.15 -0.04 3.15 3.26 3h5aD1 PHE 286 HB3 -0.01 0.06 0.13 -0.04 3.06 3.19 3h5aD1 PHE 286 HD2 0.01 0.01 -0.07 -0.04 7.28 7.19 3h5aD1 PHE 286 HE2 0.03 -0.04 -0.04 -0.04 7.38 7.29 3h5aD1 PHE 286 HZ 0.04 -0.14 -0.02 -0.04 7.32 7.16 3h5aD1 LYS 287 H -0.45 0.18 0.21 -0.55 8.42 7.80 3h5aD1 LYS 287 HA -0.34 0.16 0.76 -0.75 4.32 4.13 3h5aD1 LYS 287 HB2 -0.17 0.09 0.09 -0.04 1.87 1.84 3h5aD1 LYS 287 HB3 -0.21 -0.05 0.03 -0.04 1.79 1.52 3h5aD1 LYS 287 HG2 -0.10 -0.06 0.02 -0.04 1.46 1.28 3h5aD1 LYS 287 HG3 -0.13 -0.01 0.09 -0.04 1.46 1.37 3h5aD1 LYS 287 HD2 -0.07 -0.03 0.04 -0.04 1.69 1.59 3h5aD1 LYS 287 HD3 -0.09 0.14 -0.09 -0.04 1.68 1.60 3h5aD1 LYS 287 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.93 3h5aD1 LYS 287 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.87 3h5aD1 PRO 288 HA -0.36 0.02 0.49 -0.51 4.44 4.08 3h5aD1 PRO 288 HB2 0.12 -0.02 -0.05 -0.04 2.28 2.29 3h5aD1 PRO 288 HB3 0.26 0.03 0.08 -0.04 2.02 2.35 3h5aD1 PRO 288 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.10 3h5aD1 PRO 288 HG3 0.15 0.05 0.08 -0.04 2.03 2.26 3h5aD1 PRO 288 HD2 -0.16 0.10 0.22 -0.04 3.68 3.79 3h5aD1 PRO 288 HD3 -0.20 0.21 0.11 -0.04 3.65 3.73 3h5aD1 ALA 289 H -0.03 0.13 0.19 -0.55 8.40 8.15 3h5aD1 ALA 289 HA -0.07 0.12 0.69 -0.75 4.34 4.34 3h5aD1 ALA 289 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 3h5aD1 THR 290 H -0.07 0.25 0.15 -0.55 8.28 8.06 3h5aD1 THR 290 HA -0.11 0.23 0.27 -0.75 4.39 4.03 3h5aD1 THR 290 HB -0.23 0.07 -0.17 -0.04 4.32 3.96 3h5aD1 THR 290 HG23 -0.14 -0.01 -0.12 -0.04 1.22 0.91 3h5aD1 PHE 291 H -0.04 0.20 0.03 -0.55 8.34 7.99 3h5aD1 PHE 291 HA -0.07 0.16 0.90 -0.75 4.62 4.86 3h5aD1 PHE 291 HB2 -0.05 0.08 -0.24 -0.04 3.15 2.90 3h5aD1 PHE 291 HB3 -0.05 -0.02 0.11 -0.04 3.06 3.05 3h5aD1 PHE 291 HD2 -0.02 0.02 0.03 -0.04 7.28 7.26 3h5aD1 PHE 291 HE2 -0.01 0.05 -0.00 -0.04 7.38 7.38 3h5aD1 PHE 291 HZ -0.00 0.04 -0.00 -0.04 7.32 7.31 3h5aD1 ALA 292 H -0.11 0.22 0.10 -0.55 8.40 8.06 3h5aD1 ALA 292 HA -0.15 -0.05 0.30 -0.75 4.34 3.68 3h5aD1 ALA 292 HB3 -0.16 0.04 0.09 -0.04 1.41 1.34 3h5aD1 PRO 293 HA -0.19 0.06 0.37 -0.51 4.44 4.17 3h5aD1 PRO 293 HB2 -0.36 0.07 -0.03 -0.04 2.28 1.92 3h5aD1 PRO 293 HB3 -0.20 0.06 0.11 -0.04 2.02 1.96 3h5aD1 PRO 293 HG2 -0.71 0.08 0.03 -0.04 2.03 1.39 3h5aD1 PRO 293 HG3 -0.35 0.06 0.06 -0.04 2.03 1.76 3h5aD1 PRO 293 HD2 -2.31 0.08 -0.19 -0.04 3.68 1.21 3h5aD1 PRO 293 HD3 -0.79 0.07 0.08 -0.04 3.65 2.96 3h5aD1 VAL 294 H -0.25 0.61 -0.38 -0.55 8.24 7.67 3h5aD1 VAL 294 HA -0.03 0.09 0.60 -0.75 4.13 4.05 3h5aD1 VAL 294 HB -0.00 0.29 0.18 -0.04 2.12 2.55 3h5aD1 VAL 294 HG13 0.02 -0.05 -0.25 -0.04 0.97 0.65 3h5aD1 VAL 294 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.88 3h5aD1 ASN 295 H -0.08 0.24 0.01 -0.55 8.53 8.15 3h5aD1 ASN 295 HA 0.02 -0.02 0.40 -0.75 4.76 4.41 3h5aD1 ASN 295 HB2 -0.05 0.23 0.14 -0.04 2.88 3.17 3h5aD1 ASN 295 HB3 0.01 -0.03 -0.12 -0.04 2.79 2.61 3h5aD1 ASN 295 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 3h5aD1 ASN 295 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 3h5aD1 ASN 296 H -0.08 0.30 -0.46 -0.55 8.53 7.75 3h5aD1 ASN 296 HA -0.31 0.01 0.27 -0.75 4.76 3.96 3h5aD1 ASN 296 HB2 -0.08 0.18 0.10 -0.04 2.88 3.03 3h5aD1 ASN 296 HB3 -0.09 0.02 -0.04 -0.04 2.79 2.64 3h5aD1 ASN 296 HD21 0.12 -0.00 -0.02 -0.04 7.03 7.09 3h5aD1 ASN 296 HD22 0.17 0.03 -0.02 -0.04 7.74 7.88 3h5aD1 VAL 297 H -0.08 0.38 -0.07 -0.55 8.24 7.91 3h5aD1 VAL 297 HA -0.10 0.05 0.45 -0.75 4.13 3.78 3h5aD1 VAL 297 HB -0.02 0.05 0.24 -0.04 2.12 2.36 3h5aD1 VAL 297 HG13 -0.00 -0.00 -0.08 -0.04 0.97 0.84 3h5aD1 VAL 297 HG23 -0.02 0.07 0.11 -0.04 0.95 1.07 3h5aD1 ALA 298 H -0.05 0.51 -0.05 -0.55 8.40 8.26 3h5aD1 ALA 298 HA -0.09 0.05 0.37 -0.75 4.34 3.91 3h5aD1 ALA 298 HB3 0.05 0.00 0.11 -0.04 1.41 1.53 3h5aD1 ALA 299 H -0.12 0.77 -0.00 -0.55 8.40 8.50 3h5aD1 ALA 299 HA -0.08 -0.04 0.34 -0.75 4.34 3.81 3h5aD1 ALA 299 HB3 -0.20 -0.01 0.07 -0.04 1.41 1.22 3h5aD1 ALA 300 H -0.24 0.41 -0.49 -0.55 8.40 7.53 3h5aD1 ALA 300 HA -0.16 0.03 0.30 -0.75 4.34 3.75 3h5aD1 ALA 300 HB3 -0.18 0.03 0.08 -0.04 1.41 1.30 3h5aD1 LEU 301 H -0.32 0.52 0.01 -0.55 8.37 8.04 3h5aD1 LEU 301 HA -0.28 0.06 0.57 -0.75 4.35 3.94 3h5aD1 LEU 301 HB2 -1.06 0.06 0.15 -0.04 1.64 0.75 3h5aD1 LEU 301 HB3 -1.36 -0.02 0.02 -0.04 1.64 0.24 3h5aD1 LEU 301 HG -0.22 0.04 0.06 -0.04 1.64 1.47 3h5aD1 LEU 301 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 3h5aD1 LEU 301 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.77 3h5aD1 CYS 302 H -0.40 0.64 -0.07 -0.55 8.50 8.12 3h5aD1 CYS 302 HA -0.01 0.05 0.48 -0.75 4.58 4.34 3h5aD1 CYS 302 HB2 0.03 0.01 0.10 -0.04 2.97 3.07 3h5aD1 CYS 302 HB3 -0.07 0.08 0.10 -0.04 2.97 3.04 3h5aD1 ALA 303 H -0.10 0.57 -0.22 -0.55 8.40 8.10 3h5aD1 ALA 303 HA 0.01 -0.00 0.37 -0.75 4.34 3.97 3h5aD1 ALA 303 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3h5aD1 ALA 304 H -0.08 0.33 -0.41 -0.55 8.40 7.69 3h5aD1 ALA 304 HA 0.02 0.03 0.40 -0.75 4.34 4.03 3h5aD1 ALA 304 HB3 -0.04 0.05 0.12 -0.04 1.41 1.50 3h5aD1 ASP 305 H -0.01 0.58 -0.04 -0.55 8.40 8.39 3h5aD1 ASP 305 HA 0.03 0.00 0.57 -0.75 4.63 4.48 3h5aD1 ASP 305 HB2 0.10 0.18 0.18 -0.04 2.71 3.13 3h5aD1 ASP 305 HB3 0.06 -0.03 0.06 -0.04 2.70 2.75 3h5aD1 VAL 306 H 0.04 0.41 -0.38 -0.55 8.24 7.76 3h5aD1 VAL 306 HA 0.12 0.02 0.34 -0.75 4.13 3.86 3h5aD1 VAL 306 HB 0.06 0.16 0.10 -0.04 2.12 2.40 3h5aD1 VAL 306 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.84 3h5aD1 VAL 306 HG23 0.06 0.03 -0.07 -0.04 0.95 0.93 3h5aD1 ILE 307 H 0.06 0.44 -0.15 -0.55 8.25 8.06 3h5aD1 ILE 307 HA 0.07 0.05 0.32 -0.75 4.18 3.86 3h5aD1 ILE 307 HB 0.13 0.09 0.10 -0.04 1.89 2.16 3h5aD1 ILE 307 HG12 0.09 0.01 -0.04 -0.04 1.49 1.50 3h5aD1 ILE 307 HG13 0.07 -0.03 0.01 -0.04 1.21 1.22 3h5aD1 ILE 307 HG23 0.25 -0.01 -0.11 -0.04 0.93 1.02 3h5aD1 ILE 307 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.79 3h5aD1 LYS 308 H 0.01 0.39 -0.29 -0.55 8.42 7.98 3h5aD1 LYS 308 HA -0.46 -0.04 0.46 -0.75 4.32 3.52 3h5aD1 LYS 308 HB2 -0.08 0.04 0.17 -0.04 1.87 1.96 3h5aD1 LYS 308 HB3 -0.20 0.14 -0.06 -0.04 1.79 1.63 3h5aD1 LYS 308 HG2 -0.70 -0.01 -0.08 -0.04 1.46 0.63 3h5aD1 LYS 308 HG3 -0.45 -0.05 -0.06 -0.04 1.46 0.85 3h5aD1 LYS 308 HD2 -0.06 0.01 -0.14 -0.04 1.69 1.46 3h5aD1 LYS 308 HD3 -0.13 0.08 -0.18 -0.04 1.68 1.40 3h5aD1 LYS 308 HE2 -0.16 -0.00 -0.10 -0.04 2.99 2.68 3h5aD1 LYS 308 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.86 3h5aD1 PHE 309 H 0.12 0.63 -0.04 -0.55 8.34 8.50 3h5aD1 PHE 309 HA -0.09 0.01 0.45 -0.75 4.62 4.24 3h5aD1 PHE 309 HB2 -0.04 -0.06 0.10 -0.04 3.15 3.11 3h5aD1 PHE 309 HB3 -0.02 0.06 0.14 -0.04 3.06 3.19 3h5aD1 PHE 309 HD2 -0.04 -0.03 -0.07 -0.04 7.28 7.10 3h5aD1 PHE 309 HE2 -0.05 0.13 0.00 -0.04 7.38 7.43 3h5aD1 PHE 309 HZ -0.06 0.01 0.04 -0.04 7.32 7.27 3h5aD1 ILE 310 H 0.07 0.68 -0.04 -0.55 8.25 8.40 3h5aD1 ILE 310 HA -0.27 0.09 0.55 -0.75 4.18 3.79 3h5aD1 ILE 310 HB 0.01 0.01 0.02 -0.04 1.89 1.88 3h5aD1 ILE 310 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.42 3h5aD1 ILE 310 HG13 0.06 -0.03 -0.10 -0.04 1.21 1.11 3h5aD1 ILE 310 HG23 -0.06 -0.01 -0.27 -0.04 0.93 0.54 3h5aD1 ILE 310 HD13 0.12 0.01 -0.10 -0.04 0.88 0.87 3h5aD1 GLY 311 H -0.05 0.47 -0.29 -0.55 8.43 8.02 3h5aD1 GLY 311 HA2 -0.11 0.05 0.35 -0.51 4.01 3.78 3h5aD1 GLY 311 HA3 0.05 -0.02 0.28 -0.51 4.01 3.81 3h5aD1 LYS 312 H -0.16 0.46 -0.29 -0.55 8.42 7.87 3h5aD1 LYS 312 HA -0.16 0.05 0.26 -0.75 4.32 3.71 3h5aD1 LYS 312 HB2 -0.12 0.10 0.01 -0.04 1.87 1.82 3h5aD1 LYS 312 HB3 -0.12 -0.10 0.14 -0.04 1.79 1.67 3h5aD1 LYS 312 HG2 -0.20 0.21 -0.36 -0.04 1.46 1.06 3h5aD1 LYS 312 HG3 -0.16 -0.10 -0.07 -0.04 1.46 1.09 3h5aD1 LYS 312 HD2 -0.19 -0.13 0.01 -0.04 1.69 1.34 3h5aD1 LYS 312 HD3 -0.32 0.19 0.07 -0.04 1.68 1.58 3h5aD1 LYS 312 HE2 -0.33 0.04 0.02 -0.04 2.99 2.69 3h5aD1 LYS 312 HE3 -0.24 -0.12 0.01 -0.04 2.99 2.60 3h5aD1 TYR 313 H -0.34 0.05 -0.10 -0.55 8.29 7.36 3h5aD1 TYR 313 HA -0.13 0.27 0.99 -0.75 4.56 4.93 3h5aD1 TYR 313 HB2 -0.15 -0.00 -0.01 -0.04 3.06 2.85 3h5aD1 TYR 313 HB3 -0.21 0.06 -0.19 -0.04 2.98 2.59 3h5aD1 TYR 313 HD2 -0.28 0.04 -0.23 -0.04 7.15 6.64 3h5aD1 TYR 313 HE2 -0.41 0.02 -0.19 -0.04 6.85 6.22 3h5aD1 SER 314 H -0.69 0.14 0.09 -0.55 8.46 7.45 3h5aD1 SER 314 HA -0.08 0.11 0.08 -0.75 4.49 3.85 3h5aD1 SER 314 HB2 0.06 -0.00 0.17 -0.04 3.95 4.14 3h5aD1 SER 314 HB3 -0.12 0.10 -0.04 -0.04 3.93 3.82 3h5aD1 GLU 315 H -0.03 0.12 0.04 -0.55 8.60 8.18 3h5aD1 GLU 315 HA -0.04 0.09 0.38 -0.75 4.29 3.96 3h5aD1 GLU 315 HB2 0.00 -0.05 0.11 -0.04 2.09 2.12 3h5aD1 GLU 315 HB3 -0.00 0.10 -0.11 -0.04 1.99 1.93 3h5aD1 GLU 315 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 3h5aD1 GLU 315 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 3h5aD1 PRO 316 HA -0.00 0.06 0.71 -0.51 4.44 4.71 3h5aD1 PRO 316 HB2 0.00 -0.13 0.09 -0.04 2.28 2.20 3h5aD1 PRO 316 HB3 0.03 -0.01 0.19 -0.04 2.02 2.19 3h5aD1 PRO 316 HG2 0.13 0.04 0.07 -0.04 2.03 2.23 3h5aD1 PRO 316 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 3h5aD1 PRO 316 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 3h5aD1 PRO 316 HD3 -0.03 0.30 0.12 -0.04 3.65 4.01 3h5aD1 LEU 317 H 0.08 0.15 0.15 -0.55 8.37 8.19 3h5aD1 LEU 317 HA 0.04 0.14 0.39 -0.75 4.35 4.16 3h5aD1 LEU 317 HB2 0.24 -0.02 -0.01 -0.04 1.64 1.81 3h5aD1 LEU 317 HB3 0.11 0.00 0.04 -0.04 1.64 1.75 3h5aD1 LEU 317 HG 0.11 -0.02 0.07 -0.04 1.64 1.76 3h5aD1 LEU 317 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.03 3h5aD1 LEU 317 HD23 0.07 0.03 -0.05 -0.04 0.89 0.90 3h5aD1 SER 318 H 0.04 -0.06 -0.44 -0.55 8.46 7.46 3h5aD1 SER 318 HA -0.12 0.20 0.25 -0.75 4.49 4.07 3h5aD1 SER 318 HB2 0.12 -0.09 0.05 -0.04 3.95 4.00 3h5aD1 SER 318 HB3 -0.02 -0.08 0.02 -0.04 3.93 3.81 3h5aD1 LEU 319 H -0.03 0.12 -0.23 -0.55 8.37 7.68 3h5aD1 LEU 319 HA -0.07 0.10 0.49 -0.75 4.35 4.11 3h5aD1 LEU 319 HB2 -0.03 0.06 0.05 -0.04 1.64 1.68 3h5aD1 LEU 319 HB3 -0.04 0.01 0.03 -0.04 1.64 1.60 3h5aD1 LEU 319 HG -0.02 0.05 0.07 -0.04 1.64 1.70 3h5aD1 LEU 319 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 3h5aD1 LEU 319 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 3h5aD1 ASN 320 H -0.06 0.22 0.29 -0.55 8.53 8.44 3h5aD1 ASN 320 HA -0.03 0.24 0.17 -0.75 4.76 4.39 3h5aD1 ASN 320 HB2 -0.03 0.22 -0.22 -0.04 2.88 2.80 3h5aD1 ASN 320 HB3 -0.03 -0.19 0.09 -0.04 2.79 2.62 3h5aD1 ASN 320 HD21 -0.04 0.06 0.04 -0.04 7.03 7.05 3h5aD1 ASN 320 HD22 -0.03 0.06 -0.24 -0.04 7.74 7.49 3h5aD1 LYS 321 H -0.06 0.56 -0.17 -0.55 8.42 8.20 3h5aD1 LYS 321 HA -0.06 0.25 0.99 -0.75 4.32 4.75 3h5aD1 LYS 321 HB2 -0.09 0.14 -0.12 -0.04 1.87 1.77 3h5aD1 LYS 321 HB3 -0.08 -0.14 -0.18 -0.04 1.79 1.34 3h5aD1 LYS 321 HG2 -0.04 -0.13 -0.19 -0.04 1.46 1.05 3h5aD1 LYS 321 HG3 -0.04 0.03 -0.52 -0.04 1.46 0.88 3h5aD1 LYS 321 HD2 -0.03 0.29 -0.10 -0.04 1.69 1.81 3h5aD1 LYS 321 HD3 -0.03 -0.11 -0.09 -0.04 1.68 1.41 3h5aD1 LYS 321 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 3h5aD1 LYS 321 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3h5aD1 ARG 322 H -0.05 0.56 0.19 -0.55 8.46 8.60 3h5aD1 ARG 322 HA -0.11 0.30 0.87 -0.75 4.34 4.65 3h5aD1 ARG 322 HB2 0.01 0.00 -0.00 -0.04 1.90 1.86 3h5aD1 ARG 322 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 3h5aD1 ARG 322 HG2 0.02 0.02 -0.50 -0.04 1.67 1.17 3h5aD1 ARG 322 HG3 0.00 -0.03 -0.22 -0.04 1.67 1.38 3h5aD1 ARG 322 HD2 0.07 -0.03 -0.18 -0.04 3.22 3.04 3h5aD1 ARG 322 HD3 0.11 -0.00 -0.09 -0.04 3.22 3.20 3h5aD1 ILE 323 H -0.32 0.54 0.04 -0.55 8.25 7.96 3h5aD1 ILE 323 HA 0.02 0.25 0.84 -0.75 4.18 4.54 3h5aD1 ILE 323 HB -1.00 -0.05 0.07 -0.04 1.89 0.86 3h5aD1 ILE 323 HG12 -0.16 -0.03 -0.27 -0.04 1.49 0.99 3h5aD1 ILE 323 HG13 -0.41 0.06 -0.28 -0.04 1.21 0.55 3h5aD1 ILE 323 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.78 3h5aD1 ILE 323 HD13 -0.40 0.06 -0.19 -0.04 0.88 0.30 3h5aD1 GLY 324 H 0.24 0.74 0.33 -0.55 8.43 9.19 3h5aD1 GLY 324 HA2 0.03 0.33 1.02 -0.51 4.01 4.88 3h5aD1 GLY 324 HA3 -0.06 -0.06 0.33 -0.51 4.01 3.70 3h5aD1 ILE 325 H 0.10 0.59 0.21 -0.55 8.25 8.60 3h5aD1 ILE 325 HA 0.32 0.20 1.11 -0.75 4.18 5.05 3h5aD1 ILE 325 HB 0.12 -0.12 0.17 -0.04 1.89 2.03 3h5aD1 ILE 325 HG12 0.16 0.01 -0.04 -0.04 1.49 1.58 3h5aD1 ILE 325 HG13 0.23 0.02 -0.15 -0.04 1.21 1.27 3h5aD1 ILE 325 HG23 0.14 0.06 0.02 -0.04 0.93 1.11 3h5aD1 ILE 325 HD13 0.29 0.00 -0.17 -0.04 0.88 0.96 3h5aD1 TRP 326 H 0.66 0.64 0.32 -0.55 7.97 9.04 3h5aD1 TRP 326 HA 0.02 0.03 0.63 -0.75 4.62 4.55 3h5aD1 TRP 326 HB2 0.01 0.07 0.09 -0.04 3.23 3.36 3h5aD1 TRP 326 HB3 0.02 -0.12 0.05 -0.04 3.23 3.14 3h5aD1 TRP 326 HD1 0.00 -0.07 -0.04 -0.04 7.22 7.07 3h5aD1 TRP 326 HE1 -0.01 0.00 -0.06 -0.04 10.20 10.09 3h5aD1 TRP 326 HE3 -0.05 0.12 -0.21 -0.04 7.59 7.41 3h5aD1 TRP 326 HZ2 -0.07 0.00 -0.07 -0.04 7.44 7.26 3h5aD1 TRP 326 HZ3 -0.43 0.02 -0.04 -0.04 7.13 6.64 3h5aD1 TRP 326 HH2 -0.72 0.01 -0.08 -0.04 7.19 6.37 3h5aD1 SER 327 H 0.15 -0.02 0.29 -0.55 8.46 8.34 3h5aD1 SER 327 HA 0.16 0.28 1.04 -0.75 4.49 5.21 3h5aD1 SER 327 HB2 0.24 -0.05 0.13 -0.04 3.95 4.23 3h5aD1 SER 327 HB3 0.14 0.06 0.04 -0.04 3.93 4.13 3h5aD1 ASP 328 H 0.17 0.01 0.17 -0.55 8.40 8.21 3h5aD1 ASP 328 HA 0.06 0.24 0.88 -0.75 4.63 5.05 3h5aD1 ASP 328 HB2 0.04 0.03 0.20 -0.04 2.71 2.94 3h5aD1 ASP 328 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 3h5aD1 GLU 329 H 0.17 0.33 -0.40 -0.55 8.60 8.15 3h5aD1 GLU 329 HA 0.04 0.12 0.55 -0.75 4.29 4.25 3h5aD1 GLU 329 HB2 0.11 -0.02 -0.46 -0.04 2.09 1.68 3h5aD1 GLU 329 HB3 0.02 -0.04 -0.24 -0.04 1.99 1.69 3h5aD1 GLU 329 HG2 -0.08 0.08 -0.06 -0.04 2.34 2.24 3h5aD1 GLU 329 HG3 -0.02 0.05 0.05 -0.04 2.34 2.37 3h5aD1 ILE 330 H 0.01 0.19 0.07 -0.55 8.25 7.97 3h5aD1 ILE 330 HA 0.07 0.19 0.82 -0.75 4.18 4.51 3h5aD1 ILE 330 HB 0.01 0.00 0.14 -0.04 1.89 1.99 3h5aD1 ILE 330 HG12 0.04 0.06 -0.07 -0.04 1.49 1.48 3h5aD1 ILE 330 HG13 0.03 -0.13 -0.04 -0.04 1.21 1.03 3h5aD1 ILE 330 HG23 0.04 0.02 -0.02 -0.04 0.93 0.92 3h5aD1 ILE 330 HD13 0.02 0.01 0.00 -0.04 0.88 0.87 3h5aD1 LYS 331 H 0.09 0.31 0.08 -0.55 8.42 8.34 3h5aD1 LYS 331 HA -0.10 0.09 0.62 -0.75 4.32 4.18 3h5aD1 LYS 331 HB2 -0.34 0.08 -0.56 -0.04 1.87 1.00 3h5aD1 LYS 331 HB3 -0.45 -0.09 -0.14 -0.04 1.79 1.07 3h5aD1 LYS 331 HG2 -0.79 -0.01 -0.25 -0.04 1.46 0.37 3h5aD1 LYS 331 HG3 -0.39 0.05 -0.01 -0.04 1.46 1.06 3h5aD1 LYS 331 HD2 -1.10 -0.04 -0.13 -0.04 1.69 0.38 3h5aD1 LYS 331 HD3 -2.06 -0.02 -0.11 -0.04 1.68 -0.55 3h5aD1 LYS 331 HE2 -0.44 0.00 -0.05 -0.04 2.99 2.46 3h5aD1 LYS 331 HE3 -0.34 0.04 -0.03 -0.04 2.99 2.62 3h5aD1 ILE 332 H 0.00 0.26 0.08 -0.55 8.25 8.05 3h5aD1 ILE 332 HA 0.27 0.38 1.00 -0.75 4.18 5.07 3h5aD1 ILE 332 HB 0.14 -0.03 -0.05 -0.04 1.89 1.92 3h5aD1 ILE 332 HG12 0.15 0.01 -0.17 -0.04 1.49 1.43 3h5aD1 ILE 332 HG13 0.21 0.09 -0.11 -0.04 1.21 1.36 3h5aD1 ILE 332 HG23 0.08 -0.01 0.05 -0.04 0.93 1.01 3h5aD1 ILE 332 HD13 0.17 -0.01 -0.07 -0.04 0.88 0.93 3h5aD1 HIS 333 H 0.38 0.43 0.23 -0.55 8.41 8.91 3h5aD1 HIS 333 HA 0.04 0.21 1.09 -0.75 4.63 5.21 3h5aD1 HIS 333 HB2 0.02 0.03 0.12 -0.04 3.26 3.39 3h5aD1 HIS 333 HB3 -0.05 -0.06 0.01 -0.04 3.20 3.05 3h5aD1 HIS 333 HD2 0.16 -0.02 -0.05 -0.04 6.97 7.02 3h5aD1 HIS 333 HE1 0.11 0.01 -0.17 -0.04 7.75 7.66 3h5aD1 SER 334 H 0.05 0.20 0.17 -0.55 8.46 8.34 3h5aD1 SER 334 HA 0.07 0.21 0.84 -0.75 4.49 4.85 3h5aD1 SER 334 HB2 0.03 0.01 -0.10 -0.04 3.95 3.85 3h5aD1 SER 334 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.92 3h5aD1 GLN 335 H -0.02 0.64 0.23 -0.55 8.47 8.77 3h5aD1 GLN 335 HA -0.14 0.12 0.98 -0.75 4.36 4.56 3h5aD1 GLN 335 HB2 -0.09 -0.03 -0.04 -0.04 2.15 1.95 3h5aD1 GLN 335 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.02 3h5aD1 GLN 335 HG2 -0.06 0.13 -0.15 -0.04 2.40 2.27 3h5aD1 GLN 335 HG3 -0.09 -0.05 0.08 -0.04 2.39 2.29 3h5aD1 GLN 335 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.82 3h5aD1 GLN 335 HE22 -0.05 0.08 -0.04 -0.04 7.69 7.63 3h5aD1 ASN 336 H -0.07 0.10 0.15 -0.55 8.53 8.16 3h5aD1 ASN 336 HA -0.05 0.19 0.59 -0.75 4.76 4.74 3h5aD1 ASN 336 HB2 -0.05 0.01 0.15 -0.04 2.88 2.94 3h5aD1 ASN 336 HB3 -0.05 -0.01 0.16 -0.04 2.79 2.85 3h5aD1 ASN 336 HD21 -0.03 0.04 -0.05 -0.04 7.03 6.95 3h5aD1 ASN 336 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.64 3h5aD1 MET 337 H -0.04 0.86 0.24 -0.55 8.47 8.98 3h5aD1 MET 337 HA -0.06 0.09 0.61 -0.75 4.52 4.40 3h5aD1 MET 337 HB2 -0.03 -0.07 -0.37 -0.04 2.15 1.64 3h5aD1 MET 337 HB3 -0.04 -0.03 -0.04 -0.04 2.03 1.88 3h5aD1 MET 337 HG2 -0.06 0.07 -0.55 -0.04 2.63 2.06 3h5aD1 MET 337 HG3 -0.03 -0.03 -0.38 -0.04 2.56 2.08 3h5aD1 MET 337 HE3 -0.20 0.01 -0.06 -0.04 2.10 1.81 3h5aD1 GLY 338 H -0.03 0.00 0.03 -0.55 8.43 7.88 3h5aD1 GLY 338 HA2 -0.02 0.23 0.68 -0.51 4.01 4.39 3h5aD1 GLY 338 HA3 -0.02 0.00 0.34 -0.51 4.01 3.82 3h5aD1 ARG 339 H -0.01 0.14 0.03 -0.55 8.46 8.07 3h5aD1 ARG 339 HA 0.01 -0.12 0.33 -0.75 4.34 3.81 3h5aD1 ARG 339 HB2 0.00 0.02 -0.17 -0.04 1.90 1.71 3h5aD1 ARG 339 HB3 -0.00 0.04 -0.09 -0.04 1.80 1.70 3h5aD1 ARG 339 HG2 0.01 0.09 -0.21 -0.04 1.67 1.51 3h5aD1 ARG 339 HG3 0.03 -0.17 0.04 -0.04 1.67 1.53 3h5aD1 ARG 339 HD2 0.01 -0.09 -0.15 -0.04 3.22 2.94 3h5aD1 ARG 339 HD3 0.00 0.06 -0.13 -0.04 3.22 3.11 3h5aD1 SER 340 H 0.00 0.03 0.17 -0.55 8.46 8.12 3h5aD1 SER 340 HA -0.01 0.27 0.82 -0.75 4.49 4.81 3h5aD1 SER 340 HB2 -0.02 0.21 -0.02 -0.04 3.95 4.08 3h5aD1 SER 340 HB3 -0.01 -0.19 0.13 -0.04 3.93 3.82 3h5aD1 PRO 341 HA -0.00 0.11 0.46 -0.51 4.44 4.50 3h5aD1 PRO 341 HB2 -0.01 0.06 0.02 -0.04 2.28 2.31 3h5aD1 PRO 341 HB3 -0.01 0.05 0.08 -0.04 2.02 2.11 3h5aD1 PRO 341 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 3h5aD1 PRO 341 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 3h5aD1 PRO 341 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 3h5aD1 PRO 341 HD3 -0.01 0.22 0.13 -0.04 3.65 3.96 3h5aD1 VAL 342 H -0.01 0.13 -0.16 -0.55 8.24 7.66 3h5aD1 VAL 342 HA -0.00 0.21 0.39 -0.75 4.13 3.97 3h5aD1 VAL 342 HB -0.01 -0.02 0.03 -0.04 2.12 2.08 3h5aD1 VAL 342 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.91 3h5aD1 VAL 342 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 3h5aD1 CYS 343 H 0.00 0.32 -0.69 -0.55 8.50 7.58 3h5aD1 CYS 343 HA -0.00 0.14 0.50 -0.75 4.58 4.46 3h5aD1 CYS 343 HB2 -0.00 0.12 0.02 -0.04 2.97 3.06 3h5aD1 CYS 343 HB3 0.01 0.15 0.09 -0.04 2.97 3.17 3h5aD1 SER 344 H 0.00 0.19 0.13 -0.55 8.46 8.23 3h5aD1 SER 344 HA 0.00 0.16 0.24 -0.75 4.49 4.14 3h5aD1 SER 344 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 3h5aD1 SER 344 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 3h5aD1 VAL 345 H 0.01 -0.09 -0.33 -0.55 8.24 7.29 3h5aD1 VAL 345 HA 0.01 0.24 0.58 -0.75 4.13 4.21 3h5aD1 VAL 345 HB 0.01 -0.16 0.04 -0.04 2.12 1.97 3h5aD1 VAL 345 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.81 3h5aD1 VAL 345 HG23 0.02 0.00 -0.06 -0.04 0.95 0.88 3h5aD1 CYS 346 H 0.02 -0.06 -0.02 -0.55 8.50 7.89 3h5aD1 CYS 346 HA 0.03 0.33 0.92 -0.75 4.58 5.11 3h5aD1 CYS 346 HB2 0.08 0.06 0.18 -0.04 2.97 3.25 3h5aD1 CYS 346 HB3 0.06 -0.06 -0.02 -0.04 2.97 2.91 3h5aD1 GLY 347 H 0.01 0.26 -0.14 -0.55 8.43 8.02 3h5aD1 GLY 347 HA2 0.01 0.03 0.58 -0.51 4.01 4.12 3h5aD1 GLY 347 HA3 0.01 0.16 0.27 -0.51 4.01 3.94 3h5aD1 ASN 348 H 0.00 0.15 0.16 -0.55 8.53 8.29 3h5aD1 ASN 348 HA 0.00 0.02 0.55 -0.75 4.76 4.58 3h5aD1 ARG 349 H 0.00 0.24 0.22 -0.55 8.46 8.38 3h5aD1 ARG 349 HA 0.00 0.11 0.52 -0.75 4.34 4.23 3h5aD1 MET 350 H 0.00 -0.02 -0.18 -0.55 8.47 7.73 3h5aD1 MET 350 HA 0.02 0.08 0.52 -0.75 4.52 4.38 3h5aD1 MET 350 HB2 -0.00 -0.01 -0.03 -0.04 2.15 2.07 3h5aD1 MET 350 HB3 0.01 0.04 0.01 -0.04 2.03 2.05 3h5aD1 MET 350 HG2 0.01 -0.05 0.03 -0.04 2.63 2.57 3h5aD1 MET 350 HG3 0.01 0.02 -0.00 -0.04 2.56 2.55 3h5aD1 MET 350 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 3h5aD1 LEU 351 H 0.01 0.22 0.20 -0.55 8.37 8.25 3h5aD1 LEU 351 HA -0.09 0.14 0.41 -0.75 4.35 4.05 3h5aD1 LEU 351 HB2 0.02 -0.03 0.02 -0.04 1.64 1.60 3h5aD1 LEU 351 HB3 -0.33 0.01 -0.01 -0.04 1.64 1.27 3h5aD1 LEU 351 HG -0.01 0.10 -0.20 -0.04 1.64 1.48 3h5aD1 LEU 351 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 3h5aD1 LEU 351 HD23 -0.06 0.03 0.09 -0.04 0.89 0.90 3h5aD1 GLU 352 H -0.24 0.24 0.12 -0.55 8.60 8.18 3h5aD1 GLU 352 HA -0.03 0.13 0.99 -0.75 4.29 4.64 3h5aD1 GLU 352 HB2 -0.17 0.03 0.11 -0.04 2.09 2.02 3h5aD1 GLU 352 HB3 -0.33 0.01 0.01 -0.04 1.99 1.64 3h5aD1 GLU 352 HG2 0.16 0.02 -0.01 -0.04 2.34 2.47 3h5aD1 GLU 352 HG3 -0.01 -0.02 -0.21 -0.04 2.34 2.06 3h5aD1 HIS 353 H 0.20 0.10 0.17 -0.55 8.41 8.34 3h5aD1 HIS 353 HA -0.02 0.26 0.88 -0.75 4.63 5.00 3h5aD1 HIS 353 HB2 0.08 -0.01 0.03 -0.04 3.26 3.32 3h5aD1 HIS 353 HB3 0.04 0.01 0.11 -0.04 3.20 3.32 3h5aD1 HIS 353 HD2 0.04 0.05 -0.11 -0.04 6.97 6.90 3h5aD1 HIS 353 HE1 -0.00 0.01 -0.08 -0.04 7.75 7.63 3h5aD1 HIS 354 H 0.02 -0.03 0.05 -0.55 8.41 7.90 3h5aD1 HIS 354 HA 0.15 0.16 0.68 -0.75 4.63 4.86 3h5aD1 HIS 354 HB2 0.07 0.02 0.04 -0.04 3.26 3.35 3h5aD1 HIS 354 HB3 0.07 0.01 0.05 -0.04 3.20 3.29 3h5aD1 HIS 354 HD2 0.05 0.00 -0.10 -0.04 6.97 6.87 3h5aD1 HIS 354 HE1 0.01 0.04 0.03 -0.04 7.75 7.78 3h5aD1 HIS 355 H 0.19 0.23 0.16 -0.55 8.41 8.43 3h5aD1 HIS 355 HA 0.01 -0.01 0.16 -0.75 4.63 4.04 3h5aD1 HIS 355 HB2 -0.06 0.01 0.09 -0.04 3.26 3.26 3h5aD1 HIS 355 HB3 -0.08 0.25 0.27 -0.04 3.20 3.60 3h5aD1 HIS 355 HD2 -0.07 0.02 -0.14 -0.04 6.97 6.74 3h5aD1 HIS 355 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 3h5aD1 HIS 356 H 0.11 0.16 0.12 -0.55 8.41 8.26 3h5aD1 HIS 356 HA -0.07 0.15 0.87 -0.75 4.63 4.84 3h5aD1 HIS 356 HB2 0.03 0.00 0.05 -0.04 3.26 3.31 3h5aD1 HIS 356 HB3 0.01 0.03 0.03 -0.04 3.20 3.22 3h5aD1 HIS 356 HD2 0.04 0.02 0.01 -0.04 6.97 6.99 3h5aD1 HIS 356 HE1 0.07 0.02 -0.01 -0.04 7.75 7.78 3h5aD1 HIS 357 H -0.51 0.12 0.07 -0.55 8.41 7.54 3h5aD1 HIS 357 HA -0.20 0.06 0.10 -0.75 4.63 3.84 3h5aD1 HIS 357 HB2 -0.05 0.02 0.07 -0.04 3.26 3.27 3h5aD1 HIS 357 HB3 -0.13 -0.01 0.07 -0.04 3.20 3.09 3h5aD1 HIS 357 HD2 0.03 -0.01 0.03 -0.04 6.97 6.98 3h5aD1 HIS 357 HE1 0.10 -0.01 -0.06 -0.04 7.75 7.74