============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 6 0.900 64.977 44.512 -10.681 -99.200 -91.000 PHE 13 1.000 51.849 51.009 -2.258 -99.200 -91.000 HIS 15 0.900 60.925 45.023 -8.537 -99.200 -91.000 HIS 17 0.900 56.144 45.541 -12.438 -99.200 -91.000 PHE 30 1.000 65.020 41.163 -7.274 -99.200 -91.000 TYR 46 0.840 52.961 44.904 21.443 -99.200 -91.000 PHE 52 1.000 63.255 36.130 3.951 -99.200 -91.000 HIS 64 0.900 59.535 40.357 -17.394 -99.200 -91.000 TYR 68 0.840 70.436 32.677 -15.754 -99.200 -91.000 HIS 83 0.900 66.807 34.454 10.694 -99.200 -91.000 PHE 87 1.000 64.468 33.352 -3.792 -99.200 -91.000 HIS 88 0.900 57.326 27.505 -1.896 -99.200 -91.000 PHE 112 1.000 65.658 31.860 -8.052 -99.200 -91.000 PHE 120 1.000 56.911 29.949 -9.040 -99.200 -91.000 TYR 122 0.840 60.781 36.305 -0.694 -99.200 -91.000 HIS 123 0.900 59.292 28.543 3.128 -99.200 -91.000 TRP 133 1.040 59.661 30.121 16.356 -99.200 -91.000 TRP6 133 1.020 61.915 30.628 16.929 -99.200 -91.000 HIS 134 0.900 63.854 30.999 11.726 -99.200 -91.000 HIS 154 0.900 39.083 33.262 -21.155 -99.200 -91.000 TYR 161 0.840 50.341 43.834 -13.955 -99.200 -91.000 TYR 165 0.840 47.231 48.081 -5.037 -99.200 -91.000 TYR 166 0.840 53.408 39.820 -1.618 -99.200 -91.000 HIS 172 0.900 51.863 36.187 11.963 -99.200 -91.000 TYR 173 0.840 49.704 29.457 14.313 -99.200 -91.000 TYR 182 0.840 46.501 37.614 22.001 -99.200 -91.000 PHE 185 1.000 56.865 35.344 25.061 -99.200 -91.000 TYR 192 0.840 60.442 26.904 19.481 -99.200 -91.000 HIS 206 0.900 46.563 38.207 16.861 -99.200 -91.000 PHE 209 1.000 44.221 39.930 3.785 -99.200 -91.000 PHE 232 1.000 42.973 43.243 -6.048 -99.200 -91.000 HIS 234 0.900 45.459 36.332 -0.535 -99.200 -91.000 HIS 244 0.900 33.610 37.667 -1.731 -99.200 -91.000 HIS 249 0.900 31.588 39.248 -9.440 -99.200 -91.000 TRP 254 1.040 46.577 32.605 -14.381 -99.200 -91.000 TRP6 254 1.020 46.101 34.885 -14.759 -99.200 -91.000 PHE 259 1.000 51.366 34.914 -13.316 -99.200 -91.000 HIS 260 0.900 53.719 30.121 -19.533 -99.200 -91.000 TRP 270 1.040 41.038 34.385 -5.720 -99.200 -91.000 TRP6 270 1.020 39.469 36.131 -6.016 -99.200 -91.000 PHE 271 1.000 41.748 26.354 -0.611 -99.200 -91.000 TYR 282 0.840 36.264 43.411 -10.227 -99.200 -91.000 PHE 284 1.000 38.472 47.370 -8.196 -99.200 -91.000 TYR 290 0.840 34.733 47.527 -5.103 -99.200 -91.000 TYR 292 0.840 42.088 40.288 -1.683 -99.200 -91.000 HIS 295 0.900 33.027 35.279 2.094 -99.200 -91.000 HIS 302 0.900 35.037 36.860 15.682 -99.200 -91.000 HIS 308 0.900 38.379 48.567 4.821 -99.200 -91.000 TRP 315 1.040 25.702 53.352 -8.499 -99.200 -91.000 TRP6 315 1.020 26.696 51.710 -7.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwsA1 LEU 44 HA -0.02 -0.01 0.19 -0.75 4.35 3.76 2dwsA1 LEU 44 HB2 -0.09 -0.09 -0.04 -0.04 1.64 1.39 2dwsA1 LEU 44 HB3 -0.03 0.03 -0.16 -0.04 1.64 1.44 2dwsA1 LEU 44 HG 0.05 0.23 -0.19 -0.04 1.64 1.69 2dwsA1 LEU 44 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 2dwsA1 LEU 44 HD23 0.04 -0.03 -0.14 -0.04 0.89 0.72 2dwsA1 PRO 45 HA -0.03 0.02 0.56 -0.51 4.44 4.47 2dwsA1 PRO 45 HB2 -0.02 -0.02 -0.01 -0.04 2.28 2.19 2dwsA1 PRO 45 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 2dwsA1 PRO 45 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 2dwsA1 PRO 45 HG3 -0.02 -0.00 0.07 -0.04 2.03 2.04 2dwsA1 PRO 45 HD2 0.00 0.30 0.26 -0.04 3.68 4.20 2dwsA1 PRO 45 HD3 -0.01 0.09 0.16 -0.04 3.65 3.85 2dwsA1 ARG 46 H -0.05 0.16 0.23 -0.55 8.46 8.25 2dwsA1 ARG 46 HA -0.07 0.30 1.01 -0.75 4.34 4.82 2dwsA1 ARG 46 HB2 -0.06 -0.05 0.14 -0.04 1.90 1.89 2dwsA1 ARG 46 HB3 -0.08 -0.02 -0.00 -0.04 1.80 1.65 2dwsA1 ARG 46 HG2 -0.07 -0.01 -0.02 -0.04 1.67 1.53 2dwsA1 ARG 46 HG3 -0.06 0.15 -0.28 -0.04 1.67 1.44 2dwsA1 ARG 46 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.12 2dwsA1 ARG 46 HD3 -0.06 -0.05 -0.04 -0.04 3.22 3.04 2dwsA1 VAL 47 H -0.13 0.68 0.34 -0.55 8.24 8.57 2dwsA1 VAL 47 HA -0.19 0.14 0.96 -0.75 4.13 4.29 2dwsA1 VAL 47 HB -0.23 -0.03 0.10 -0.04 2.12 1.91 2dwsA1 VAL 47 HG13 -0.45 0.01 -0.13 -0.04 0.97 0.36 2dwsA1 VAL 47 HG23 -0.07 0.00 -0.22 -0.04 0.95 0.62 2dwsA1 LYS 48 H -0.22 0.18 0.15 -0.55 8.42 7.97 2dwsA1 LYS 48 HA -0.27 0.19 0.95 -0.75 4.32 4.44 2dwsA1 LYS 48 HB2 -0.12 -0.02 0.04 -0.04 1.87 1.72 2dwsA1 LYS 48 HB3 -0.13 -0.03 0.15 -0.04 1.79 1.74 2dwsA1 LYS 48 HG2 -0.07 -0.05 -0.05 -0.04 1.46 1.25 2dwsA1 LYS 48 HG3 -0.10 0.09 -0.30 -0.04 1.46 1.11 2dwsA1 LYS 48 HD2 -0.07 0.14 -0.01 -0.04 1.69 1.71 2dwsA1 LYS 48 HD3 -0.07 -0.05 -0.04 -0.04 1.68 1.48 2dwsA1 LYS 48 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2dwsA1 LYS 48 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 2dwsA1 HIS 49 H -0.27 0.62 0.37 -0.55 8.41 8.58 2dwsA1 HIS 49 HA -0.18 0.15 0.87 -0.75 4.63 4.71 2dwsA1 HIS 49 HB2 -0.63 0.01 0.06 -0.04 3.26 2.66 2dwsA1 HIS 49 HB3 -0.47 0.00 -0.04 -0.04 3.20 2.65 2dwsA1 HIS 49 HD2 -1.18 -0.01 -0.10 -0.04 6.97 5.62 2dwsA1 HIS 49 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.72 2dwsA1 THR 50 H 0.05 0.19 0.17 -0.55 8.28 8.13 2dwsA1 THR 50 HA 0.07 0.14 0.99 -0.75 4.39 4.83 2dwsA1 THR 50 HB 0.07 -0.04 0.19 -0.04 4.32 4.49 2dwsA1 THR 50 HG23 0.06 0.04 -0.03 -0.04 1.22 1.25 2dwsA1 LEU 51 H 0.14 0.14 0.12 -0.55 8.37 8.22 2dwsA1 LEU 51 HA 0.25 0.03 0.49 -0.75 4.35 4.37 2dwsA1 LEU 51 HB2 0.14 -0.00 0.11 -0.04 1.64 1.85 2dwsA1 LEU 51 HB3 0.17 0.09 0.02 -0.04 1.64 1.87 2dwsA1 LEU 51 HG 0.30 -0.08 -0.02 -0.04 1.64 1.80 2dwsA1 LEU 51 HD13 0.12 0.03 -0.03 -0.04 0.93 1.00 2dwsA1 LEU 51 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.90 2dwsA1 VAL 52 H 0.21 0.15 0.18 -0.55 8.24 8.23 2dwsA1 VAL 52 HA 0.12 0.22 0.83 -0.75 4.13 4.55 2dwsA1 VAL 52 HB 0.12 0.05 0.04 -0.04 2.12 2.29 2dwsA1 VAL 52 HG13 0.13 0.00 -0.17 -0.04 0.97 0.90 2dwsA1 VAL 52 HG23 0.21 0.02 -0.42 -0.04 0.95 0.71 2dwsA1 PRO 53 HA 0.13 0.10 0.51 -0.51 4.44 4.67 2dwsA1 PRO 53 HB2 0.15 0.02 0.04 -0.04 2.28 2.45 2dwsA1 PRO 53 HB3 0.10 0.09 0.09 -0.04 2.02 2.26 2dwsA1 PRO 53 HG2 0.08 -0.00 0.08 -0.04 2.03 2.15 2dwsA1 PRO 53 HG3 0.09 0.06 0.06 -0.04 2.03 2.19 2dwsA1 PRO 53 HD2 0.11 0.06 0.17 -0.04 3.68 3.98 2dwsA1 PRO 53 HD3 0.10 0.11 0.18 -0.04 3.65 4.00 2dwsA1 PRO 54 HA 0.09 0.08 0.61 -0.51 4.44 4.71 2dwsA1 PRO 54 HB2 -0.17 0.03 0.10 -0.04 2.28 2.20 2dwsA1 PRO 54 HB3 0.04 -0.03 0.13 -0.04 2.02 2.11 2dwsA1 PRO 54 HG2 -0.01 0.05 -0.04 -0.04 2.03 1.99 2dwsA1 PRO 54 HG3 0.04 0.24 -0.19 -0.04 2.03 2.07 2dwsA1 PRO 54 HD2 0.09 0.06 0.17 -0.04 3.68 3.97 2dwsA1 PRO 54 HD3 0.14 0.04 0.09 -0.04 3.65 3.88 2dwsA1 PRO 55 HA -0.13 0.20 0.50 -0.51 4.44 4.50 2dwsA1 PRO 55 HB2 -0.25 -0.15 0.13 -0.04 2.28 1.96 2dwsA1 PRO 55 HB3 -0.28 0.04 0.12 -0.04 2.02 1.85 2dwsA1 PRO 55 HG2 -0.99 -0.02 -0.00 -0.04 2.03 0.97 2dwsA1 PRO 55 HG3 -0.43 0.08 0.09 -0.04 2.03 1.73 2dwsA1 PRO 55 HD2 -0.27 0.08 0.15 -0.04 3.68 3.61 2dwsA1 PRO 55 HD3 -0.15 0.15 0.39 -0.04 3.65 3.99 2dwsA1 PHE 56 H 0.12 0.38 0.14 -0.55 8.34 8.43 2dwsA1 PHE 56 HA 0.13 0.12 0.72 -0.75 4.62 4.83 2dwsA1 PHE 56 HB2 0.09 0.19 0.00 -0.04 3.15 3.39 2dwsA1 PHE 56 HB3 0.08 -0.05 0.11 -0.04 3.06 3.16 2dwsA1 PHE 56 HD2 0.10 0.09 -0.01 -0.04 7.28 7.42 2dwsA1 PHE 56 HE2 0.13 0.00 0.01 -0.04 7.38 7.49 2dwsA1 PHE 56 HZ 0.07 0.04 0.01 -0.04 7.32 7.40 2dwsA1 ALA 57 H 0.23 0.21 0.20 -0.55 8.40 8.49 2dwsA1 ALA 57 HA 0.06 0.15 0.88 -0.75 4.34 4.67 2dwsA1 ALA 57 HB3 -0.05 -0.00 -0.06 -0.04 1.41 1.26 2dwsA1 HIS 58 H 0.03 0.14 0.14 -0.55 8.41 8.18 2dwsA1 HIS 58 HA 0.14 0.06 0.56 -0.75 4.63 4.63 2dwsA1 HIS 58 HB2 0.17 0.06 0.17 -0.04 3.26 3.61 2dwsA1 HIS 58 HB3 0.15 -0.07 0.20 -0.04 3.20 3.44 2dwsA1 HIS 58 HD2 0.12 0.20 0.15 -0.04 6.97 7.39 2dwsA1 HIS 58 HE1 -0.16 0.24 0.08 -0.04 7.75 7.87 2dwsA1 ALA 59 H 0.25 0.07 0.19 -0.55 8.40 8.36 2dwsA1 ALA 59 HA 0.14 0.05 0.47 -0.75 4.34 4.24 2dwsA1 ALA 59 HB3 0.12 -0.01 0.13 -0.04 1.41 1.61 2dwsA1 HIS 60 H -0.07 0.33 0.28 -0.55 8.41 8.41 2dwsA1 HIS 60 HA 0.18 0.07 0.49 -0.75 4.63 4.62 2dwsA1 HIS 60 HB2 0.10 -0.02 -0.01 -0.04 3.26 3.30 2dwsA1 HIS 60 HB3 0.07 0.16 -0.28 -0.04 3.20 3.10 2dwsA1 HIS 60 HD2 0.06 0.03 -0.51 -0.04 6.97 6.50 2dwsA1 HIS 60 HE1 0.05 -0.03 -0.09 -0.04 7.75 7.64 2dwsA1 GLU 61 H 0.24 0.24 0.07 -0.55 8.60 8.61 2dwsA1 GLU 61 HA -0.13 0.13 0.73 -0.75 4.29 4.26 2dwsA1 GLU 61 HB2 0.05 -0.02 0.05 -0.04 2.09 2.12 2dwsA1 GLU 61 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 2dwsA1 GLU 61 HG2 -0.06 0.06 0.04 -0.04 2.34 2.34 2dwsA1 GLU 61 HG3 0.01 -0.06 -0.23 -0.04 2.34 2.02 2dwsA1 GLN 62 H -0.10 0.13 0.06 -0.55 8.47 8.02 2dwsA1 GLN 62 HA 0.15 0.05 0.30 -0.75 4.36 4.11 2dwsA1 GLN 62 HB2 -0.17 -0.03 0.11 -0.04 2.15 2.01 2dwsA1 GLN 62 HB3 -0.14 -0.03 -0.05 -0.04 2.02 1.76 2dwsA1 GLN 62 HG2 -0.53 -0.02 0.02 -0.04 2.40 1.83 2dwsA1 GLN 62 HG3 -0.40 0.01 0.03 -0.04 2.39 2.00 2dwsA1 GLN 62 HE21 -0.51 0.28 0.13 -0.04 6.97 6.83 2dwsA1 GLN 62 HE22 -0.55 -0.02 0.04 -0.04 7.69 7.12 2dwsA1 VAL 63 H -0.03 0.03 -0.11 -0.55 8.24 7.57 2dwsA1 VAL 63 HA -0.02 0.19 0.70 -0.75 4.13 4.25 2dwsA1 VAL 63 HB -0.05 -0.07 -0.00 -0.04 2.12 1.95 2dwsA1 VAL 63 HG13 -0.05 0.05 -0.04 -0.04 0.97 0.89 2dwsA1 VAL 63 HG23 -0.04 -0.00 -0.20 -0.04 0.95 0.66 2dwsA1 ALA 64 H -0.27 0.63 0.23 -0.55 8.40 8.45 2dwsA1 ALA 64 HA -0.56 -0.02 0.36 -0.75 4.34 3.36 2dwsA1 ALA 64 HB3 -0.47 0.01 0.15 -0.04 1.41 1.05 2dwsA1 ALA 65 H -0.10 0.09 0.18 -0.55 8.40 8.02 2dwsA1 ALA 65 HA -0.06 0.12 0.58 -0.75 4.34 4.23 2dwsA1 ALA 65 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 2dwsA1 SER 66 H -0.08 0.12 -0.18 -0.55 8.46 7.77 2dwsA1 SER 66 HA -0.03 0.12 0.75 -0.75 4.49 4.58 2dwsA1 SER 66 HB2 -0.02 -0.06 -0.23 -0.04 3.95 3.60 2dwsA1 SER 66 HB3 -0.02 0.07 -0.07 -0.04 3.93 3.87 2dwsA1 GLY 67 H -0.01 0.06 0.08 -0.55 8.43 8.01 2dwsA1 GLY 67 HA2 -0.01 0.11 0.64 -0.51 4.01 4.24 2dwsA1 GLY 67 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 2dwsA1 PRO 68 HA 0.04 -0.03 0.23 -0.51 4.44 4.17 2dwsA1 PRO 68 HB2 0.09 -0.02 0.02 -0.04 2.28 2.33 2dwsA1 PRO 68 HB3 0.06 0.22 0.01 -0.04 2.02 2.27 2dwsA1 PRO 68 HG2 0.04 0.01 0.06 -0.04 2.03 2.09 2dwsA1 PRO 68 HG3 0.02 0.07 -0.00 -0.04 2.03 2.07 2dwsA1 PRO 68 HD2 0.02 0.06 0.15 -0.04 3.68 3.88 2dwsA1 PRO 68 HD3 0.01 0.09 0.17 -0.04 3.65 3.89 2dwsA1 VAL 69 H 0.07 0.10 0.25 -0.55 8.24 8.11 2dwsA1 VAL 69 HA 0.03 0.26 0.81 -0.75 4.13 4.47 2dwsA1 VAL 69 HB 0.00 0.07 -0.08 -0.04 2.12 2.08 2dwsA1 VAL 69 HG13 0.01 0.05 -0.18 -0.04 0.97 0.81 2dwsA1 VAL 69 HG23 0.07 -0.04 -0.14 -0.04 0.95 0.80 2dwsA1 ILE 70 H -0.01 0.81 0.25 -0.55 8.25 8.75 2dwsA1 ILE 70 HA 0.07 0.05 0.86 -0.75 4.18 4.40 2dwsA1 ILE 70 HB -0.06 0.02 0.10 -0.04 1.89 1.92 2dwsA1 ILE 70 HG12 -0.15 -0.06 -0.09 -0.04 1.49 1.15 2dwsA1 ILE 70 HG13 -0.05 0.00 -0.20 -0.04 1.21 0.92 2dwsA1 ILE 70 HG23 -0.06 -0.02 -0.23 -0.04 0.93 0.58 2dwsA1 ILE 70 HD13 -0.16 0.02 -0.09 -0.04 0.88 0.61 2dwsA1 ASN 71 H -0.00 0.73 0.22 -0.55 8.53 8.93 2dwsA1 ASN 71 HA -0.11 0.16 0.88 -0.75 4.76 4.94 2dwsA1 ASN 71 HB2 0.05 -0.01 0.28 -0.04 2.88 3.16 2dwsA1 ASN 71 HB3 -0.16 0.02 0.01 -0.04 2.79 2.62 2dwsA1 ASN 71 HD21 0.10 -0.12 0.06 -0.04 7.03 7.03 2dwsA1 ASN 71 HD22 0.04 0.32 0.14 -0.04 7.74 8.20 2dwsA1 GLU 72 H -0.26 0.86 0.41 -0.55 8.60 9.06 2dwsA1 GLU 72 HA -0.09 0.25 0.96 -0.75 4.29 4.65 2dwsA1 GLU 72 HB2 -0.17 -0.06 0.15 -0.04 2.09 1.97 2dwsA1 GLU 72 HB3 -0.09 0.02 0.02 -0.04 1.99 1.90 2dwsA1 GLU 72 HG2 -0.07 0.02 -0.09 -0.04 2.34 2.15 2dwsA1 GLU 72 HG3 -0.11 0.01 -0.18 -0.04 2.34 2.02 2dwsA1 PHE 73 H 0.10 0.72 0.44 -0.55 8.34 9.04 2dwsA1 PHE 73 HA 0.02 0.19 0.95 -0.75 4.62 5.03 2dwsA1 PHE 73 HB2 -0.00 -0.04 -0.02 -0.04 3.15 3.05 2dwsA1 PHE 73 HB3 0.00 0.02 -0.01 -0.04 3.06 3.03 2dwsA1 PHE 73 HD2 -0.05 0.01 -0.12 -0.04 7.28 7.09 2dwsA1 PHE 73 HE2 -0.32 -0.00 -0.10 -0.04 7.38 6.92 2dwsA1 PHE 73 HZ -0.30 0.08 -0.12 -0.04 7.32 6.93 2dwsA1 GLU 74 H 0.18 0.28 0.23 -0.55 8.60 8.74 2dwsA1 GLU 74 HA 0.09 0.27 0.90 -0.75 4.29 4.80 2dwsA1 GLU 74 HB2 0.05 -0.01 -0.01 -0.04 2.09 2.07 2dwsA1 GLU 74 HB3 0.07 -0.02 0.10 -0.04 1.99 2.10 2dwsA1 GLU 74 HG2 0.06 -0.02 -0.20 -0.04 2.34 2.14 2dwsA1 GLU 74 HG3 0.05 0.08 0.09 -0.04 2.34 2.53 2dwsA1 MET 75 H 0.08 0.66 0.33 -0.55 8.47 8.99 2dwsA1 MET 75 HA 0.09 0.15 0.82 -0.75 4.52 4.82 2dwsA1 MET 75 HB2 0.08 -0.03 -0.02 -0.04 2.15 2.14 2dwsA1 MET 75 HB3 0.14 -0.02 -0.05 -0.04 2.03 2.06 2dwsA1 MET 75 HG2 0.08 0.15 -0.06 -0.04 2.63 2.75 2dwsA1 MET 75 HG3 0.02 -0.09 -0.43 -0.04 2.56 2.02 2dwsA1 MET 75 HE3 -0.51 -0.02 -0.17 -0.04 2.10 1.35 2dwsA1 ARG 76 H 0.08 0.20 0.20 -0.55 8.46 8.39 2dwsA1 ARG 76 HA 0.05 0.23 1.00 -0.75 4.34 4.87 2dwsA1 ARG 76 HB2 0.04 -0.02 0.04 -0.04 1.90 1.93 2dwsA1 ARG 76 HB3 0.04 -0.02 0.08 -0.04 1.80 1.86 2dwsA1 ARG 76 HG2 0.02 0.11 -0.11 -0.04 1.67 1.65 2dwsA1 ARG 76 HG3 0.03 -0.00 0.04 -0.04 1.67 1.69 2dwsA1 ARG 76 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 2dwsA1 ARG 76 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 2dwsA1 ILE 77 H 0.01 0.73 0.40 -0.55 8.25 8.83 2dwsA1 ILE 77 HA -0.11 0.17 0.92 -0.75 4.18 4.40 2dwsA1 ILE 77 HB -0.10 -0.01 0.27 -0.04 1.89 2.02 2dwsA1 ILE 77 HG12 -0.30 -0.01 -0.07 -0.04 1.49 1.07 2dwsA1 ILE 77 HG13 0.01 -0.06 -0.05 -0.04 1.21 1.07 2dwsA1 ILE 77 HG23 -0.60 -0.00 -0.19 -0.04 0.93 0.09 2dwsA1 ILE 77 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 2dwsA1 ILE 78 H -0.13 0.53 0.26 -0.55 8.25 8.37 2dwsA1 ILE 78 HA -0.05 0.16 0.95 -0.75 4.18 4.48 2dwsA1 ILE 78 HB -0.03 -0.09 0.05 -0.04 1.89 1.78 2dwsA1 ILE 78 HG12 -0.01 0.05 -0.23 -0.04 1.49 1.26 2dwsA1 ILE 78 HG13 -0.01 -0.04 -0.52 -0.04 1.21 0.60 2dwsA1 ILE 78 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.68 2dwsA1 ILE 78 HD13 0.01 0.01 -0.22 -0.04 0.88 0.64 2dwsA1 GLU 79 H -0.06 0.15 0.12 -0.55 8.60 8.27 2dwsA1 GLU 79 HA -0.11 0.28 0.99 -0.75 4.29 4.70 2dwsA1 GLU 79 HB2 -0.02 -0.02 0.18 -0.04 2.09 2.19 2dwsA1 GLU 79 HB3 -0.05 0.04 0.09 -0.04 1.99 2.03 2dwsA1 GLU 79 HG2 -0.09 0.07 0.08 -0.04 2.34 2.36 2dwsA1 GLU 79 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.23 2dwsA1 LYS 80 H -0.06 0.70 0.21 -0.55 8.42 8.72 2dwsA1 LYS 80 HA -0.01 0.02 0.54 -0.75 4.32 4.11 2dwsA1 LYS 80 HB2 -0.01 0.06 0.01 -0.04 1.87 1.89 2dwsA1 LYS 80 HB3 -0.01 0.09 -0.16 -0.04 1.79 1.67 2dwsA1 LYS 80 HG2 -0.04 -0.04 -0.43 -0.04 1.46 0.91 2dwsA1 LYS 80 HG3 -0.03 -0.00 -0.26 -0.04 1.46 1.12 2dwsA1 LYS 80 HD2 -0.01 0.04 -0.11 -0.04 1.69 1.57 2dwsA1 LYS 80 HD3 -0.01 -0.05 -0.14 -0.04 1.68 1.44 2dwsA1 LYS 80 HE2 -0.02 -0.10 -0.13 -0.04 2.99 2.70 2dwsA1 LYS 80 HE3 -0.02 -0.02 -0.14 -0.04 2.99 2.77 2dwsA1 GLU 81 H 0.01 0.12 0.16 -0.55 8.60 8.34 2dwsA1 GLU 81 HA 0.03 0.18 0.89 -0.75 4.29 4.63 2dwsA1 GLU 81 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 2dwsA1 GLU 81 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 2dwsA1 GLU 81 HG2 0.17 0.09 -0.16 -0.04 2.34 2.40 2dwsA1 GLU 81 HG3 0.08 -0.05 -0.17 -0.04 2.34 2.16 2dwsA1 VAL 82 H 0.01 0.63 0.48 -0.55 8.24 8.81 2dwsA1 VAL 82 HA 0.02 0.18 0.90 -0.75 4.13 4.47 2dwsA1 VAL 82 HB -0.07 0.08 0.04 -0.04 2.12 2.14 2dwsA1 VAL 82 HG13 -0.04 0.03 -0.19 -0.04 0.97 0.74 2dwsA1 VAL 82 HG23 -0.12 -0.00 -0.02 -0.04 0.95 0.76 2dwsA1 GLN 83 H -0.06 0.21 0.14 -0.55 8.47 8.22 2dwsA1 GLN 83 HA -0.52 0.09 0.98 -0.75 4.36 4.16 2dwsA1 GLN 83 HB2 -0.17 -0.05 0.05 -0.04 2.15 1.93 2dwsA1 GLN 83 HB3 -0.18 0.01 0.15 -0.04 2.02 1.96 2dwsA1 GLN 83 HG2 -0.39 0.03 -0.15 -0.04 2.40 1.85 2dwsA1 GLN 83 HG3 -1.18 0.01 -0.01 -0.04 2.39 1.17 2dwsA1 GLN 83 HE21 -0.07 -0.08 0.03 -0.04 6.97 6.81 2dwsA1 GLN 83 HE22 -0.30 0.20 0.03 -0.04 7.69 7.57 2dwsA1 LEU 84 H -0.39 0.34 0.34 -0.55 8.37 8.12 2dwsA1 LEU 84 HA -0.22 0.19 0.65 -0.75 4.35 4.22 2dwsA1 LEU 84 HB2 -0.63 -0.01 -0.06 -0.04 1.64 0.91 2dwsA1 LEU 84 HB3 -0.42 -0.06 -0.04 -0.04 1.64 1.07 2dwsA1 LEU 84 HG -0.33 -0.04 -0.13 -0.04 1.64 1.10 2dwsA1 LEU 84 HD13 -0.43 -0.01 -0.20 -0.04 0.93 0.26 2dwsA1 LEU 84 HD23 -0.30 0.03 -0.14 -0.04 0.89 0.44 2dwsA1 ASP 85 H -0.35 0.50 0.18 -0.55 8.40 8.19 2dwsA1 ASP 85 HA -0.12 0.19 0.65 -0.75 4.63 4.60 2dwsA1 ASP 85 HB2 -0.08 0.09 -0.29 -0.04 2.71 2.38 2dwsA1 ASP 85 HB3 -0.08 -0.12 -0.05 -0.04 2.70 2.42 2dwsA1 GLU 86 H -0.06 0.18 0.14 -0.55 8.60 8.32 2dwsA1 GLU 86 HA -0.08 0.10 0.33 -0.75 4.29 3.89 2dwsA1 GLU 86 HB2 -0.03 0.01 0.17 -0.04 2.09 2.20 2dwsA1 GLU 86 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 2dwsA1 GLU 86 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2dwsA1 GLU 86 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 2dwsA1 ASP 87 H -0.01 0.04 -0.20 -0.55 8.40 7.68 2dwsA1 ASP 87 HA 0.06 0.24 0.80 -0.75 4.63 4.97 2dwsA1 ASP 87 HB2 0.15 -0.01 0.18 -0.04 2.71 2.99 2dwsA1 ASP 87 HB3 0.07 -0.01 -0.00 -0.04 2.70 2.72 2dwsA1 ALA 88 H -0.25 0.44 -0.31 -0.55 8.40 7.74 2dwsA1 ALA 88 HA -0.05 0.23 1.00 -0.75 4.34 4.76 2dwsA1 ALA 88 HB3 -0.54 0.00 -0.14 -0.04 1.41 0.69 2dwsA1 TYR 89 H 0.11 0.29 0.18 -0.55 8.29 8.31 2dwsA1 TYR 89 HA -0.14 0.14 1.22 -0.75 4.56 5.03 2dwsA1 TYR 89 HB2 -0.03 -0.02 0.01 -0.04 3.06 2.98 2dwsA1 TYR 89 HB3 -0.04 0.05 -0.02 -0.04 2.98 2.93 2dwsA1 TYR 89 HD2 -0.04 0.02 -0.28 -0.04 7.15 6.81 2dwsA1 TYR 89 HE2 -0.02 0.01 -0.14 -0.04 6.85 6.66 2dwsA1 LEU 90 H -0.01 0.84 0.42 -0.55 8.37 9.08 2dwsA1 LEU 90 HA 0.03 0.14 0.96 -0.75 4.35 4.72 2dwsA1 LEU 90 HB2 -0.23 -0.02 -0.08 -0.04 1.64 1.27 2dwsA1 LEU 90 HB3 -0.18 0.03 0.07 -0.04 1.64 1.52 2dwsA1 LEU 90 HG -0.11 -0.03 -0.68 -0.04 1.64 0.78 2dwsA1 LEU 90 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.83 2dwsA1 LEU 90 HD23 -0.47 0.02 -0.19 -0.04 0.89 0.21 2dwsA1 GLN 91 H 0.10 0.16 0.07 -0.55 8.47 8.26 2dwsA1 GLN 91 HA 0.04 0.06 0.65 -0.75 4.36 4.35 2dwsA1 GLN 91 HB2 0.12 0.02 0.13 -0.04 2.15 2.38 2dwsA1 GLN 91 HB3 0.06 -0.05 -0.07 -0.04 2.02 1.92 2dwsA1 GLN 91 HG2 0.23 -0.01 -0.13 -0.04 2.40 2.46 2dwsA1 GLN 91 HG3 0.20 0.02 -0.30 -0.04 2.39 2.26 2dwsA1 GLN 91 HE21 0.06 0.09 -0.21 -0.04 6.97 6.88 2dwsA1 GLN 91 HE22 0.13 -0.08 -0.15 -0.04 7.69 7.55 2dwsA1 ALA 92 H -0.04 0.52 0.24 -0.55 8.40 8.57 2dwsA1 ALA 92 HA -0.13 0.26 0.44 -0.75 4.34 4.15 2dwsA1 ALA 92 HB3 -0.09 0.03 0.03 -0.04 1.41 1.34 2dwsA1 MET 93 H -0.19 0.71 0.20 -0.55 8.47 8.65 2dwsA1 MET 93 HA -0.21 0.05 0.74 -0.75 4.52 4.35 2dwsA1 MET 93 HB2 -0.31 0.03 0.08 -0.04 2.15 1.91 2dwsA1 MET 93 HB3 -0.31 0.00 0.01 -0.04 2.03 1.69 2dwsA1 MET 93 HG2 -0.35 0.00 -0.12 -0.04 2.63 2.12 2dwsA1 MET 93 HG3 -0.45 0.10 -0.11 -0.04 2.56 2.06 2dwsA1 MET 93 HE3 -1.87 -0.01 -0.10 -0.04 2.10 0.07 2dwsA1 THR 94 H -0.22 0.43 0.09 -0.55 8.28 8.03 2dwsA1 THR 94 HA -0.14 0.31 0.92 -0.75 4.39 4.72 2dwsA1 THR 94 HB -0.00 0.27 -0.18 -0.04 4.32 4.38 2dwsA1 THR 94 HG23 -0.06 0.03 -0.45 -0.04 1.22 0.71 2dwsA1 PHE 95 H 0.10 0.30 0.15 -0.55 8.34 8.33 2dwsA1 PHE 95 HA -0.01 0.09 0.75 -0.75 4.62 4.70 2dwsA1 PHE 95 HB2 0.16 0.02 0.17 -0.04 3.15 3.45 2dwsA1 PHE 95 HB3 0.09 0.02 -0.03 -0.04 3.06 3.10 2dwsA1 PHE 95 HD2 0.07 0.00 -0.15 -0.04 7.28 7.16 2dwsA1 PHE 95 HE2 0.04 0.06 -0.32 -0.04 7.38 7.13 2dwsA1 PHE 95 HZ 0.01 0.06 -0.22 -0.04 7.32 7.13 2dwsA1 ASP 96 H 0.08 0.75 0.27 -0.55 8.40 8.96 2dwsA1 ASP 96 HA 0.07 0.03 0.43 -0.75 4.63 4.41 2dwsA1 ASP 96 HB2 0.16 -0.04 -0.61 -0.04 2.71 2.18 2dwsA1 ASP 96 HB3 0.11 0.08 0.16 -0.04 2.70 3.01 2dwsA1 GLY 97 H 0.03 0.00 -0.55 -0.55 8.43 7.37 2dwsA1 GLY 97 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.65 2dwsA1 GLY 97 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 2dwsA1 SER 98 H 0.07 0.29 -0.30 -0.55 8.46 7.96 2dwsA1 SER 98 HA 0.02 0.16 0.89 -0.75 4.49 4.80 2dwsA1 SER 98 HB2 0.05 0.09 -0.02 -0.04 3.95 4.02 2dwsA1 SER 98 HB3 0.06 -0.05 -0.10 -0.04 3.93 3.80 2dwsA1 ILE 99 H 0.00 0.22 0.04 -0.55 8.25 7.97 2dwsA1 ILE 99 HA 0.04 0.12 0.64 -0.75 4.18 4.23 2dwsA1 ILE 99 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 2dwsA1 ILE 99 HG12 0.00 0.15 0.08 -0.04 1.49 1.68 2dwsA1 ILE 99 HG13 -0.02 -0.07 -0.32 -0.04 1.21 0.75 2dwsA1 ILE 99 HG23 0.08 -0.01 -0.09 -0.04 0.93 0.86 2dwsA1 ILE 99 HD13 -0.09 -0.00 -0.08 -0.04 0.88 0.67 2dwsA1 PRO 100 HA 0.04 0.15 0.44 -0.51 4.44 4.56 2dwsA1 PRO 100 HB2 0.12 0.09 0.17 -0.04 2.28 2.62 2dwsA1 PRO 100 HB3 -0.04 -0.10 0.09 -0.04 2.02 1.93 2dwsA1 PRO 100 HG2 -0.17 0.15 -0.04 -0.04 2.03 1.93 2dwsA1 PRO 100 HG3 -0.84 -0.13 0.07 -0.04 2.03 1.10 2dwsA1 PRO 100 HD2 -0.16 0.16 0.50 -0.04 3.68 4.15 2dwsA1 PRO 100 HD3 -0.17 -0.04 0.27 -0.04 3.65 3.67 2dwsA1 GLY 101 H 0.12 0.53 0.34 -0.55 8.43 8.87 2dwsA1 GLY 101 HA2 0.21 0.28 0.66 -0.51 4.01 4.65 2dwsA1 GLY 101 HA3 0.30 -0.14 0.31 -0.51 4.01 3.97 2dwsA1 PRO 102 HA 0.21 0.12 0.39 -0.51 4.44 4.66 2dwsA1 PRO 102 HB2 0.16 0.02 -0.06 -0.04 2.28 2.36 2dwsA1 PRO 102 HB3 0.16 0.12 -0.01 -0.04 2.02 2.25 2dwsA1 PRO 102 HG2 0.13 -0.05 -0.06 -0.04 2.03 2.01 2dwsA1 PRO 102 HG3 0.14 0.01 -0.02 -0.04 2.03 2.11 2dwsA1 PRO 102 HD2 0.25 -0.04 0.12 -0.04 3.68 3.97 2dwsA1 PRO 102 HD3 0.17 0.26 0.16 -0.04 3.65 4.20 2dwsA1 LEU 103 H 0.17 0.22 0.19 -0.55 8.37 8.40 2dwsA1 LEU 103 HA -0.15 0.28 0.65 -0.75 4.35 4.38 2dwsA1 LEU 103 HB2 -0.04 0.02 0.07 -0.04 1.64 1.65 2dwsA1 LEU 103 HB3 -0.02 -0.01 0.14 -0.04 1.64 1.71 2dwsA1 LEU 103 HG -0.21 0.03 -0.33 -0.04 1.64 1.09 2dwsA1 LEU 103 HD13 -0.54 0.01 -0.18 -0.04 0.93 0.18 2dwsA1 LEU 103 HD23 -0.16 -0.02 -0.17 -0.04 0.89 0.50 2dwsA1 MET 104 H -0.05 0.46 0.41 -0.55 8.47 8.74 2dwsA1 MET 104 HA 0.07 0.14 0.80 -0.75 4.52 4.77 2dwsA1 MET 104 HB2 -0.19 -0.08 0.15 -0.04 2.15 1.98 2dwsA1 MET 104 HB3 -0.77 0.01 -0.05 -0.04 2.03 1.17 2dwsA1 MET 104 HG2 -1.25 0.00 -0.09 -0.04 2.63 1.26 2dwsA1 MET 104 HG3 -0.26 0.14 -0.19 -0.04 2.56 2.21 2dwsA1 MET 104 HE3 -0.42 0.01 -0.17 -0.04 2.10 1.48 2dwsA1 ILE 105 H 0.49 0.24 0.06 -0.55 8.25 8.49 2dwsA1 ILE 105 HA -0.10 0.31 1.04 -0.75 4.18 4.67 2dwsA1 ILE 105 HB -0.35 0.03 0.02 -0.04 1.89 1.55 2dwsA1 ILE 105 HG12 -0.33 -0.00 -0.13 -0.04 1.49 0.99 2dwsA1 ILE 105 HG13 -0.43 -0.10 -0.49 -0.04 1.21 0.16 2dwsA1 ILE 105 HG23 -0.33 0.00 -0.14 -0.04 0.93 0.42 2dwsA1 ILE 105 HD13 -0.84 0.03 -0.15 -0.04 0.88 -0.12 2dwsA1 VAL 106 H -0.06 0.63 0.29 -0.55 8.24 8.55 2dwsA1 VAL 106 HA 0.05 0.17 0.72 -0.75 4.13 4.32 2dwsA1 VAL 106 HB 0.05 -0.03 0.13 -0.04 2.12 2.23 2dwsA1 VAL 106 HG13 0.16 -0.01 -0.27 -0.04 0.97 0.82 2dwsA1 VAL 106 HG23 0.00 -0.00 -0.25 -0.04 0.95 0.66 2dwsA1 HIS 107 H 0.12 0.15 0.16 -0.55 8.41 8.30 2dwsA1 HIS 107 HA 0.04 0.29 0.94 -0.75 4.63 5.15 2dwsA1 HIS 107 HB2 0.03 -0.06 0.02 -0.04 3.26 3.22 2dwsA1 HIS 107 HB3 0.03 0.01 0.00 -0.04 3.20 3.20 2dwsA1 HIS 107 HD2 0.01 0.19 -0.19 -0.04 6.97 6.93 2dwsA1 HIS 107 HE1 0.10 -0.02 -0.10 -0.04 7.75 7.68 2dwsA1 GLU 108 H 0.13 0.57 0.12 -0.55 8.60 8.88 2dwsA1 GLU 108 HA 0.06 0.20 0.26 -0.75 4.29 4.05 2dwsA1 GLU 108 HB2 0.12 0.01 -0.14 -0.04 2.09 2.04 2dwsA1 GLU 108 HB3 0.12 -0.18 0.16 -0.04 1.99 2.05 2dwsA1 GLU 108 HG2 0.08 0.07 -0.21 -0.04 2.34 2.23 2dwsA1 GLU 108 HG3 0.11 0.01 -0.35 -0.04 2.34 2.07 2dwsA1 GLY 109 H -0.03 0.74 0.24 -0.55 8.43 8.83 2dwsA1 GLY 109 HA2 -0.10 -0.05 0.31 -0.51 4.01 3.66 2dwsA1 GLY 109 HA3 -0.02 0.09 0.70 -0.51 4.01 4.27 2dwsA1 ASP 110 H -0.02 0.53 -0.18 -0.55 8.40 8.18 2dwsA1 ASP 110 HA -0.01 -0.02 0.68 -0.75 4.63 4.53 2dwsA1 ASP 110 HB2 0.00 0.08 0.17 -0.04 2.71 2.92 2dwsA1 ASP 110 HB3 0.01 0.16 0.20 -0.04 2.70 3.04 2dwsA1 TYR 111 H 0.15 0.56 0.39 -0.55 8.29 8.84 2dwsA1 TYR 111 HA -0.20 0.15 0.98 -0.75 4.56 4.73 2dwsA1 TYR 111 HB2 -0.09 -0.04 0.09 -0.04 3.06 2.98 2dwsA1 TYR 111 HB3 -0.14 0.00 0.01 -0.04 2.98 2.81 2dwsA1 TYR 111 HD2 -0.05 0.00 -0.19 -0.04 7.15 6.86 2dwsA1 TYR 111 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 2dwsA1 VAL 112 H -0.41 0.63 0.33 -0.55 8.24 8.24 2dwsA1 VAL 112 HA -0.12 0.22 0.99 -0.75 4.13 4.47 2dwsA1 VAL 112 HB -1.82 -0.06 0.05 -0.04 2.12 0.25 2dwsA1 VAL 112 HG13 -0.22 -0.00 -0.23 -0.04 0.97 0.48 2dwsA1 VAL 112 HG23 -0.37 -0.01 -0.24 -0.04 0.95 0.28 2dwsA1 GLU 113 H -0.03 0.95 0.30 -0.55 8.60 9.28 2dwsA1 GLU 113 HA -0.04 0.33 1.17 -0.75 4.29 4.99 2dwsA1 GLU 113 HB2 -0.05 -0.07 -0.17 -0.04 2.09 1.75 2dwsA1 GLU 113 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 2dwsA1 GLU 113 HG2 -0.01 -0.01 -0.21 -0.04 2.34 2.07 2dwsA1 GLU 113 HG3 -0.01 0.04 -0.16 -0.04 2.34 2.16 2dwsA1 LEU 114 H 0.04 0.65 0.26 -0.55 8.37 8.77 2dwsA1 LEU 114 HA 0.14 0.26 1.06 -0.75 4.35 5.06 2dwsA1 LEU 114 HB2 0.16 -0.04 -0.10 -0.04 1.64 1.63 2dwsA1 LEU 114 HB3 0.18 -0.03 0.07 -0.04 1.64 1.82 2dwsA1 LEU 114 HG 0.10 -0.00 -0.66 -0.04 1.64 1.03 2dwsA1 LEU 114 HD13 0.08 0.02 -0.27 -0.04 0.93 0.72 2dwsA1 LEU 114 HD23 0.11 -0.01 -0.21 -0.04 0.89 0.74 2dwsA1 THR 115 H 0.08 0.70 0.39 -0.55 8.28 8.91 2dwsA1 THR 115 HA 0.06 0.26 1.04 -0.75 4.39 4.99 2dwsA1 THR 115 HB 0.05 -0.05 0.28 -0.04 4.32 4.56 2dwsA1 THR 115 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 2dwsA1 LEU 116 H 0.07 0.64 0.28 -0.55 8.37 8.81 2dwsA1 LEU 116 HA 0.08 0.21 0.98 -0.75 4.35 4.87 2dwsA1 LEU 116 HB2 0.09 -0.04 -0.13 -0.04 1.64 1.52 2dwsA1 LEU 116 HB3 0.09 0.01 0.06 -0.04 1.64 1.76 2dwsA1 LEU 116 HG 0.12 0.04 -0.32 -0.04 1.64 1.43 2dwsA1 LEU 116 HD13 0.20 0.01 -0.13 -0.04 0.93 0.97 2dwsA1 LEU 116 HD23 0.16 0.02 -0.28 -0.04 0.89 0.75 2dwsA1 ILE 117 H 0.07 0.62 0.38 -0.55 8.25 8.77 2dwsA1 ILE 117 HA 0.05 0.19 0.99 -0.75 4.18 4.66 2dwsA1 ILE 117 HB 0.05 -0.02 0.16 -0.04 1.89 2.04 2dwsA1 ILE 117 HG12 0.04 0.01 -0.13 -0.04 1.49 1.36 2dwsA1 ILE 117 HG13 0.05 -0.08 -0.50 -0.04 1.21 0.64 2dwsA1 ILE 117 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 2dwsA1 ILE 117 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 2dwsA1 ASN 118 H 0.05 0.80 0.29 -0.55 8.53 9.12 2dwsA1 ASN 118 HA 0.04 0.11 0.92 -0.75 4.76 5.08 2dwsA1 ASN 118 HB2 0.10 -0.03 -0.05 -0.04 2.88 2.86 2dwsA1 ASN 118 HB3 0.07 0.14 0.06 -0.04 2.79 3.03 2dwsA1 ASN 118 HD21 0.17 0.42 -0.01 -0.04 7.03 7.57 2dwsA1 ASN 118 HD22 0.11 0.26 -0.31 -0.04 7.74 7.76 2dwsA1 PRO 119 HA 0.03 0.10 0.43 -0.51 4.44 4.48 2dwsA1 PRO 119 HB2 0.02 -0.09 0.05 -0.04 2.28 2.21 2dwsA1 PRO 119 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 2dwsA1 PRO 119 HG2 0.01 0.00 0.16 -0.04 2.03 2.16 2dwsA1 PRO 119 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 2dwsA1 PRO 119 HD2 0.01 0.19 0.36 -0.04 3.68 4.19 2dwsA1 PRO 119 HD3 0.02 0.07 -0.04 -0.04 3.65 3.66 2dwsA1 PRO 120 HA 0.03 0.09 0.24 -0.51 4.44 4.29 2dwsA1 PRO 120 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 2dwsA1 PRO 120 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2dwsA1 PRO 120 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 2dwsA1 PRO 120 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 2dwsA1 PRO 120 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 2dwsA1 PRO 120 HD3 0.02 0.15 0.23 -0.04 3.65 4.01 2dwsA1 GLU 121 H 0.02 0.02 -0.31 -0.55 8.60 7.78 2dwsA1 GLU 121 HA 0.02 0.14 0.58 -0.75 4.29 4.28 2dwsA1 GLU 121 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 2dwsA1 GLU 121 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 2dwsA1 GLU 121 HG2 0.01 0.06 -0.16 -0.04 2.34 2.21 2dwsA1 GLU 121 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 2dwsA1 ASN 122 H 0.03 0.36 -0.24 -0.55 8.53 8.14 2dwsA1 ASN 122 HA 0.03 0.05 0.68 -0.75 4.76 4.77 2dwsA1 ASN 122 HB2 0.07 0.17 0.03 -0.04 2.88 3.12 2dwsA1 ASN 122 HB3 0.13 -0.14 0.11 -0.04 2.79 2.84 2dwsA1 ASN 122 HD21 -0.04 0.59 0.04 -0.04 7.03 7.58 2dwsA1 ASN 122 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74 2dwsA1 THR 123 H 0.06 0.02 0.20 -0.55 8.28 8.01 2dwsA1 THR 123 HA 0.03 0.26 0.59 -0.75 4.39 4.52 2dwsA1 THR 123 HB 0.04 -0.04 0.08 -0.04 4.32 4.37 2dwsA1 THR 123 HG23 0.03 0.01 -0.04 -0.04 1.22 1.19 2dwsA1 MET 124 H 0.05 0.02 0.08 -0.55 8.47 8.07 2dwsA1 MET 124 HA -0.02 0.22 0.73 -0.75 4.52 4.69 2dwsA1 MET 124 HB2 -0.06 0.14 0.13 -0.04 2.15 2.32 2dwsA1 MET 124 HB3 0.03 -0.03 -0.01 -0.04 2.03 1.97 2dwsA1 MET 124 HG2 -0.05 -0.19 0.00 -0.04 2.63 2.35 2dwsA1 MET 124 HG3 -0.39 0.16 -0.11 -0.04 2.56 2.18 2dwsA1 MET 124 HE3 0.13 -0.01 -0.15 -0.04 2.10 2.03 2dwsA1 PRO 125 HA -0.04 0.37 0.67 -0.51 4.44 4.93 2dwsA1 PRO 125 HB2 -0.08 -0.03 -0.09 -0.04 2.28 2.04 2dwsA1 PRO 125 HB3 -0.03 0.03 -0.10 -0.04 2.02 1.88 2dwsA1 PRO 125 HG2 -0.03 0.01 0.03 -0.04 2.03 1.99 2dwsA1 PRO 125 HG3 -0.02 0.04 0.02 -0.04 2.03 2.03 2dwsA1 PRO 125 HD2 -0.05 0.06 0.20 -0.04 3.68 3.84 2dwsA1 PRO 125 HD3 -0.03 0.14 0.23 -0.04 3.65 3.96 2dwsA1 HIS 126 H 0.05 0.61 0.35 -0.55 8.41 8.88 2dwsA1 HIS 126 HA -0.03 0.04 0.56 -0.75 4.63 4.45 2dwsA1 HIS 126 HB2 0.00 0.03 -0.02 -0.04 3.26 3.24 2dwsA1 HIS 126 HB3 -0.02 0.01 0.06 -0.04 3.20 3.20 2dwsA1 HIS 126 HD2 -0.00 0.07 -0.12 -0.04 6.97 6.88 2dwsA1 HIS 126 HE1 -0.29 -0.04 -0.07 -0.04 7.75 7.31 2dwsA1 ASN 127 H 0.11 0.09 0.08 -0.55 8.53 8.26 2dwsA1 ASN 127 HA 0.10 0.40 0.31 -0.75 4.76 4.82 2dwsA1 ASN 127 HB2 0.05 -0.05 -0.07 -0.04 2.88 2.77 2dwsA1 ASN 127 HB3 0.04 0.03 -0.27 -0.04 2.79 2.54 2dwsA1 ASN 127 HD21 0.00 0.35 -0.19 -0.04 7.03 7.15 2dwsA1 ASN 127 HD22 0.01 0.33 -0.02 -0.04 7.74 8.02 2dwsA1 ILE 128 H 0.05 0.28 -0.02 -0.55 8.25 8.01 2dwsA1 ILE 128 HA 0.06 0.18 0.33 -0.75 4.18 3.99 2dwsA1 ILE 128 HB 0.04 0.08 -0.28 -0.04 1.89 1.68 2dwsA1 ILE 128 HG12 -0.98 -0.03 -0.48 -0.04 1.49 -0.04 2dwsA1 ILE 128 HG13 -0.46 0.01 -0.23 -0.04 1.21 0.49 2dwsA1 ILE 128 HG23 0.03 -0.00 -0.21 -0.04 0.93 0.70 2dwsA1 ILE 128 HD13 -1.26 -0.01 -0.24 -0.04 0.88 -0.66 2dwsA1 ASP 129 H -0.23 0.75 0.16 -0.55 8.40 8.54 2dwsA1 ASP 129 HA -0.08 0.08 0.54 -0.75 4.63 4.41 2dwsA1 ASP 129 HB2 -0.14 -0.03 -0.04 -0.04 2.71 2.45 2dwsA1 ASP 129 HB3 -0.56 0.10 0.08 -0.04 2.70 2.28 2dwsA1 PHE 130 H 0.04 0.85 0.22 -0.55 8.34 8.89 2dwsA1 PHE 130 HA -0.09 0.13 0.94 -0.75 4.62 4.84 2dwsA1 PHE 130 HB2 -0.66 0.10 0.16 -0.04 3.15 2.71 2dwsA1 PHE 130 HB3 -0.46 -0.14 -0.04 -0.04 3.06 2.38 2dwsA1 PHE 130 HD2 -0.10 0.07 -0.10 -0.04 7.28 7.11 2dwsA1 PHE 130 HE2 -0.15 0.02 -0.18 -0.04 7.38 7.03 2dwsA1 PHE 130 HZ -0.24 0.01 -0.19 -0.04 7.32 6.86 2dwsA1 HIS 131 H 0.08 0.76 0.25 -0.55 8.41 8.96 2dwsA1 HIS 131 HA -0.01 0.06 0.48 -0.75 4.63 4.40 2dwsA1 HIS 131 HB2 0.25 -0.02 0.11 -0.04 3.26 3.56 2dwsA1 HIS 131 HB3 0.24 0.01 0.10 -0.04 3.20 3.50 2dwsA1 HIS 131 HD2 0.01 -0.09 -0.27 -0.04 6.97 6.57 2dwsA1 HIS 131 HE1 0.12 0.05 0.03 -0.04 7.75 7.90 2dwsA1 ALA 132 H -0.09 0.02 -0.38 -0.55 8.40 7.40 2dwsA1 ALA 132 HA -1.77 0.14 0.51 -0.75 4.34 2.47 2dwsA1 ALA 132 HB3 -0.34 -0.01 -0.07 -0.04 1.41 0.95 2dwsA1 ALA 133 H -0.35 0.37 -0.47 -0.55 8.40 7.40 2dwsA1 ALA 133 HA -0.32 0.15 0.56 -0.75 4.34 3.97 2dwsA1 ALA 133 HB3 -0.97 0.02 -0.06 -0.04 1.41 0.36 2dwsA1 THR 134 H -0.07 0.17 0.16 -0.55 8.28 7.99 2dwsA1 THR 134 HA -0.05 0.16 0.95 -0.75 4.39 4.69 2dwsA1 THR 134 HB -0.00 -0.01 0.17 -0.04 4.32 4.43 2dwsA1 THR 134 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.09 2dwsA1 GLY 135 H -0.03 0.12 0.09 -0.55 8.43 8.06 2dwsA1 GLY 135 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 2dwsA1 GLY 135 HA3 0.00 0.28 0.74 -0.51 4.01 4.51 2dwsA1 ALA 136 H 0.00 0.18 0.13 -0.55 8.40 8.17 2dwsA1 ALA 136 HA 0.01 0.09 0.32 -0.75 4.34 4.01 2dwsA1 ALA 136 HB3 0.02 0.05 -0.10 -0.04 1.41 1.34 2dwsA1 LEU 137 H -0.00 0.09 -0.14 -0.55 8.37 7.77 2dwsA1 LEU 137 HA -0.00 0.08 0.26 -0.75 4.35 3.94 2dwsA1 LEU 137 HB2 0.01 -0.02 0.05 -0.04 1.64 1.63 2dwsA1 LEU 137 HB3 0.01 0.09 0.15 -0.04 1.64 1.84 2dwsA1 LEU 137 HG 0.01 -0.14 -0.15 -0.04 1.64 1.32 2dwsA1 LEU 137 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 2dwsA1 LEU 137 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 2dwsA1 GLY 138 H -0.03 0.16 -0.28 -0.55 8.43 7.73 2dwsA1 GLY 138 HA2 -0.08 0.13 0.19 -0.51 4.01 3.74 2dwsA1 GLY 138 HA3 -0.02 0.05 0.31 -0.51 4.01 3.83 2dwsA1 GLY 139 H -0.00 0.40 -0.59 -0.55 8.43 7.69 2dwsA1 GLY 139 HA2 0.04 -0.04 0.22 -0.51 4.01 3.72 2dwsA1 GLY 139 HA3 0.08 0.19 0.80 -0.51 4.01 4.56 2dwsA1 GLY 140 H -0.00 0.39 -0.11 -0.55 8.43 8.16 2dwsA1 GLY 140 HA2 0.01 -0.07 0.29 -0.51 4.01 3.74 2dwsA1 GLY 140 HA3 -0.00 0.09 0.23 -0.51 4.01 3.82 2dwsA1 GLY 141 H 0.01 0.48 -0.17 -0.55 8.43 8.21 2dwsA1 GLY 141 HA2 0.01 0.08 0.33 -0.51 4.01 3.93 2dwsA1 GLY 141 HA3 0.01 -0.07 0.21 -0.51 4.01 3.66 2dwsA1 LEU 142 H 0.03 0.41 -0.59 -0.55 8.37 7.68 2dwsA1 LEU 142 HA 0.03 0.19 0.88 -0.75 4.35 4.69 2dwsA1 LEU 142 HB2 0.05 0.07 0.01 -0.04 1.64 1.73 2dwsA1 LEU 142 HB3 0.04 0.01 0.16 -0.04 1.64 1.81 2dwsA1 LEU 142 HG 0.03 -0.14 -0.28 -0.04 1.64 1.21 2dwsA1 LEU 142 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2dwsA1 LEU 142 HD23 0.02 0.04 -0.00 -0.04 0.89 0.91 2dwsA1 THR 143 H 0.04 0.26 -0.06 -0.55 8.28 7.98 2dwsA1 THR 143 HA 0.06 0.23 0.87 -0.75 4.39 4.79 2dwsA1 THR 143 HB 0.08 -0.05 0.07 -0.04 4.32 4.38 2dwsA1 THR 143 HG23 0.10 0.00 -0.24 -0.04 1.22 1.04 2dwsA1 LEU 144 H 0.03 0.08 -0.05 -0.55 8.37 7.89 2dwsA1 LEU 144 HA 0.03 0.17 0.51 -0.75 4.35 4.31 2dwsA1 LEU 144 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 2dwsA1 LEU 144 HB3 0.01 -0.03 0.09 -0.04 1.64 1.68 2dwsA1 LEU 144 HG 0.00 0.00 -0.26 -0.04 1.64 1.34 2dwsA1 LEU 144 HD13 -0.02 0.04 -0.21 -0.04 0.93 0.69 2dwsA1 LEU 144 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 2dwsA1 ILE 145 H 0.05 0.74 0.42 -0.55 8.25 8.92 2dwsA1 ILE 145 HA 0.03 0.10 0.87 -0.75 4.18 4.42 2dwsA1 ILE 145 HB 0.05 0.08 -0.15 -0.04 1.89 1.83 2dwsA1 ILE 145 HG12 0.08 0.27 0.05 -0.04 1.49 1.85 2dwsA1 ILE 145 HG13 0.10 -0.11 0.02 -0.04 1.21 1.18 2dwsA1 ILE 145 HG23 0.05 -0.02 -0.43 -0.04 0.93 0.48 2dwsA1 ILE 145 HD13 0.08 -0.03 -0.23 -0.04 0.88 0.65 2dwsA1 ASN 146 H 0.03 0.10 0.06 -0.55 8.53 8.18 2dwsA1 ASN 146 HA 0.02 0.06 0.55 -0.75 4.76 4.63 2dwsA1 ASN 146 HB2 0.02 -0.01 -0.00 -0.04 2.88 2.84 2dwsA1 ASN 146 HB3 0.02 0.12 0.02 -0.04 2.79 2.90 2dwsA1 ASN 146 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 2dwsA1 ASN 146 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2dwsA1 PRO 147 HA 0.05 0.15 0.40 -0.51 4.44 4.53 2dwsA1 PRO 147 HB2 0.03 -0.02 -0.00 -0.04 2.28 2.25 2dwsA1 PRO 147 HB3 0.04 0.11 -0.00 -0.04 2.02 2.13 2dwsA1 PRO 147 HG2 0.03 0.07 -0.24 -0.04 2.03 1.84 2dwsA1 PRO 147 HG3 0.05 -0.02 -0.33 -0.04 2.03 1.69 2dwsA1 PRO 147 HD2 0.02 0.04 0.02 -0.04 3.68 3.72 2dwsA1 PRO 147 HD3 0.01 0.05 -0.30 -0.04 3.65 3.37 2dwsA1 GLY 148 H 0.03 0.57 0.10 -0.55 8.43 8.58 2dwsA1 GLY 148 HA2 0.02 -0.11 0.33 -0.51 4.01 3.74 2dwsA1 GLY 148 HA3 0.02 0.07 0.57 -0.51 4.01 4.15 2dwsA1 GLU 149 H 0.04 0.45 0.10 -0.55 8.60 8.64 2dwsA1 GLU 149 HA 0.03 0.13 0.92 -0.75 4.29 4.61 2dwsA1 GLU 149 HB2 0.04 0.08 0.01 -0.04 2.09 2.18 2dwsA1 GLU 149 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 2dwsA1 GLU 149 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 2dwsA1 GLU 149 HG3 0.02 0.07 -0.47 -0.04 2.34 1.92 2dwsA1 LYS 150 H 0.03 0.22 0.22 -0.55 8.42 8.34 2dwsA1 LYS 150 HA 0.05 0.30 0.89 -0.75 4.32 4.80 2dwsA1 LYS 150 HB2 0.04 0.04 0.02 -0.04 1.87 1.93 2dwsA1 LYS 150 HB3 0.04 -0.06 -0.06 -0.04 1.79 1.67 2dwsA1 LYS 150 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.38 2dwsA1 LYS 150 HG3 0.03 0.01 -0.22 -0.04 1.46 1.24 2dwsA1 LYS 150 HD2 0.03 0.01 -0.12 -0.04 1.69 1.57 2dwsA1 LYS 150 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.55 2dwsA1 LYS 150 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.91 2dwsA1 LYS 150 HE3 0.02 -0.00 -0.08 -0.04 2.99 2.88 2dwsA1 VAL 151 H 0.05 0.53 0.36 -0.55 8.24 8.63 2dwsA1 VAL 151 HA 0.04 0.10 0.77 -0.75 4.13 4.28 2dwsA1 VAL 151 HB 0.04 0.06 -0.23 -0.04 2.12 1.96 2dwsA1 VAL 151 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.92 2dwsA1 VAL 151 HG23 0.05 0.03 0.00 -0.04 0.95 0.99 2dwsA1 VAL 152 H 0.04 0.22 0.17 -0.55 8.24 8.11 2dwsA1 VAL 152 HA 0.05 0.41 1.14 -0.75 4.13 4.97 2dwsA1 VAL 152 HB 0.02 -0.04 0.10 -0.04 2.12 2.16 2dwsA1 VAL 152 HG13 0.02 -0.00 -0.26 -0.04 0.97 0.68 2dwsA1 VAL 152 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 2dwsA1 LEU 153 H 0.08 0.59 0.25 -0.55 8.37 8.74 2dwsA1 LEU 153 HA 0.07 0.14 0.88 -0.75 4.35 4.69 2dwsA1 LEU 153 HB2 0.11 0.05 -0.05 -0.04 1.64 1.72 2dwsA1 LEU 153 HB3 0.16 -0.05 0.09 -0.04 1.64 1.79 2dwsA1 LEU 153 HG 0.18 -0.00 -0.37 -0.04 1.64 1.42 2dwsA1 LEU 153 HD13 0.09 -0.00 0.00 -0.04 0.93 0.98 2dwsA1 LEU 153 HD23 0.22 -0.00 -0.09 -0.04 0.89 0.98 2dwsA1 ARG 154 H 0.06 0.21 0.17 -0.55 8.46 8.34 2dwsA1 ARG 154 HA -0.03 0.43 1.06 -0.75 4.34 5.05 2dwsA1 ARG 154 HB2 -0.02 -0.01 0.00 -0.04 1.90 1.84 2dwsA1 ARG 154 HB3 0.01 -0.04 0.08 -0.04 1.80 1.82 2dwsA1 ARG 154 HG2 0.09 -0.01 -0.30 -0.04 1.67 1.41 2dwsA1 ARG 154 HG3 -0.01 -0.00 -0.09 -0.04 1.67 1.53 2dwsA1 ARG 154 HD2 -0.04 -0.03 -0.09 -0.04 3.22 3.02 2dwsA1 ARG 154 HD3 -0.22 -0.00 -0.11 -0.04 3.22 2.84 2dwsA1 PHE 155 H -0.28 0.55 0.31 -0.55 8.34 8.36 2dwsA1 PHE 155 HA 0.01 0.12 0.48 -0.75 4.62 4.47 2dwsA1 PHE 155 HB2 -0.08 -0.04 0.11 -0.04 3.15 3.09 2dwsA1 PHE 155 HB3 -0.08 0.07 -0.10 -0.04 3.06 2.91 2dwsA1 PHE 155 HD2 -0.27 0.10 -0.42 -0.04 7.28 6.65 2dwsA1 PHE 155 HE2 -1.21 0.02 -0.27 -0.04 7.38 5.88 2dwsA1 PHE 155 HZ -0.66 -0.01 -0.20 -0.04 7.32 6.41 2dwsA1 LYS 156 H 0.13 0.15 0.15 -0.55 8.42 8.31 2dwsA1 LYS 156 HA -0.41 0.21 0.90 -0.75 4.32 4.26 2dwsA1 LYS 156 HB2 -0.11 -0.01 0.08 -0.04 1.87 1.78 2dwsA1 LYS 156 HB3 -0.07 -0.06 0.15 -0.04 1.79 1.76 2dwsA1 LYS 156 HG2 -0.27 -0.05 -0.26 -0.04 1.46 0.84 2dwsA1 LYS 156 HG3 -0.94 0.17 -0.12 -0.04 1.46 0.53 2dwsA1 LYS 156 HD2 -0.10 -0.03 -0.02 -0.04 1.69 1.49 2dwsA1 LYS 156 HD3 -0.09 -0.06 -0.02 -0.04 1.68 1.47 2dwsA1 LYS 156 HE2 -0.14 -0.03 -0.01 -0.04 2.99 2.77 2dwsA1 LYS 156 HE3 -0.38 0.15 -0.03 -0.04 2.99 2.69 2dwsA1 ALA 157 H -0.26 0.66 0.14 -0.55 8.40 8.40 2dwsA1 ALA 157 HA 0.08 0.12 0.45 -0.75 4.34 4.24 2dwsA1 ALA 157 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.30 2dwsA1 THR 158 H -0.01 0.48 0.09 -0.55 8.28 8.29 2dwsA1 THR 158 HA -0.02 0.02 0.33 -0.75 4.39 3.96 2dwsA1 THR 158 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 2dwsA1 THR 158 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.14 2dwsA1 ARG 159 H 0.02 0.20 -0.31 -0.55 8.46 7.82 2dwsA1 ARG 159 HA 0.14 0.13 0.96 -0.75 4.34 4.82 2dwsA1 ARG 159 HB2 0.16 0.07 -0.02 -0.04 1.90 2.07 2dwsA1 ARG 159 HB3 0.23 0.02 -0.03 -0.04 1.80 1.98 2dwsA1 ARG 159 HG2 0.09 0.05 -0.16 -0.04 1.67 1.61 2dwsA1 ARG 159 HG3 0.04 -0.15 -0.44 -0.04 1.67 1.07 2dwsA1 ARG 159 HD2 0.05 0.09 -0.09 -0.04 3.22 3.23 2dwsA1 ARG 159 HD3 0.11 -0.00 -0.06 -0.04 3.22 3.23 2dwsA1 ALA 160 H 0.18 0.09 0.13 -0.55 8.40 8.25 2dwsA1 ALA 160 HA 0.15 0.21 0.47 -0.75 4.34 4.42 2dwsA1 ALA 160 HB3 -0.11 -0.03 0.02 -0.04 1.41 1.26 2dwsA1 GLY 161 H 0.11 0.64 0.41 -0.55 8.43 9.04 2dwsA1 GLY 161 HA2 -1.44 -0.09 0.53 -0.51 4.01 2.50 2dwsA1 GLY 161 HA3 -0.76 0.18 0.72 -0.51 4.01 3.64 2dwsA1 ALA 162 H -0.82 0.54 0.31 -0.55 8.40 7.88 2dwsA1 ALA 162 HA -0.10 0.08 0.81 -0.75 4.34 4.38 2dwsA1 ALA 162 HB3 -0.16 -0.01 -0.07 -0.04 1.41 1.13 2dwsA1 PHE 163 H 0.12 0.64 0.27 -0.55 8.34 8.82 2dwsA1 PHE 163 HA -0.01 0.17 0.89 -0.75 4.62 4.92 2dwsA1 PHE 163 HB2 0.05 -0.03 -0.00 -0.04 3.15 3.13 2dwsA1 PHE 163 HB3 0.07 -0.04 -0.14 -0.04 3.06 2.91 2dwsA1 PHE 163 HD2 0.04 0.04 -0.25 -0.04 7.28 7.07 2dwsA1 PHE 163 HE2 -0.01 0.05 -0.18 -0.04 7.38 7.20 2dwsA1 PHE 163 HZ -0.02 -0.08 -0.30 -0.04 7.32 6.88 2dwsA1 VAL 164 H 0.09 0.16 0.10 -0.55 8.24 8.04 2dwsA1 VAL 164 HA -0.15 0.29 0.67 -0.75 4.13 4.18 2dwsA1 VAL 164 HB -0.39 0.03 -0.02 -0.04 2.12 1.69 2dwsA1 VAL 164 HG13 -0.16 0.01 -0.19 -0.04 0.97 0.59 2dwsA1 VAL 164 HG23 -0.01 -0.04 -0.33 -0.04 0.95 0.52 2dwsA1 TYR 165 H -0.46 0.47 0.08 -0.55 8.29 7.83 2dwsA1 TYR 165 HA -0.38 0.27 0.68 -0.75 4.56 4.38 2dwsA1 TYR 165 HB2 -0.99 0.05 -0.08 -0.04 3.06 2.00 2dwsA1 TYR 165 HB3 -0.48 -0.07 -0.01 -0.04 2.98 2.37 2dwsA1 TYR 165 HD2 -0.48 0.00 -0.45 -0.04 7.15 6.19 2dwsA1 TYR 165 HE2 -0.53 0.15 -0.17 -0.04 6.85 6.26 2dwsA1 HIS 166 H -0.28 0.59 0.27 -0.55 8.41 8.44 2dwsA1 HIS 166 HA 0.26 0.11 0.67 -0.75 4.63 4.91 2dwsA1 HIS 166 HB2 0.10 0.19 0.26 -0.04 3.26 3.78 2dwsA1 HIS 166 HB3 -0.01 -0.02 -0.03 -0.04 3.20 3.09 2dwsA1 HIS 166 HD2 -0.20 -0.06 -0.21 -0.04 6.97 6.45 2dwsA1 HIS 166 HE1 0.11 -0.09 -0.11 -0.04 7.75 7.61 2dwsA1 CYS 167 H 0.41 0.57 0.22 -0.55 8.50 9.15 2dwsA1 CYS 167 HA 0.20 0.07 0.45 -0.75 4.58 4.55 2dwsA1 CYS 167 HB2 0.05 0.06 0.08 -0.04 2.97 3.12 2dwsA1 CYS 167 HB3 0.16 0.05 0.09 -0.04 2.97 3.23 2dwsA1 ALA 168 H 0.05 0.06 -0.22 -0.55 8.40 7.74 2dwsA1 ALA 168 HA 0.11 0.14 0.43 -0.75 4.34 4.27 2dwsA1 ALA 168 HB3 0.13 0.03 -0.09 -0.04 1.41 1.45 2dwsA1 PRO 169 HA -0.05 0.11 0.24 -0.51 4.44 4.24 2dwsA1 PRO 169 HB2 -0.17 0.05 -0.10 -0.04 2.28 2.02 2dwsA1 PRO 169 HB3 -0.16 0.04 -0.12 -0.04 2.02 1.74 2dwsA1 PRO 169 HG2 -1.15 0.11 -0.04 -0.04 2.03 0.91 2dwsA1 PRO 169 HG3 -0.42 -0.05 -0.04 -0.04 2.03 1.48 2dwsA1 PRO 169 HD2 -0.21 0.08 -0.35 -0.04 3.68 3.16 2dwsA1 PRO 169 HD3 -0.19 0.13 -0.20 -0.04 3.65 3.35 2dwsA1 GLY 170 H -0.00 0.02 -0.49 -0.55 8.43 7.41 2dwsA1 GLY 170 HA2 0.02 -0.01 0.28 -0.51 4.01 3.78 2dwsA1 GLY 170 HA3 -0.00 0.25 0.77 -0.51 4.01 4.52 2dwsA1 GLY 171 H 0.02 0.14 0.09 -0.55 8.43 8.14 2dwsA1 GLY 171 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 2dwsA1 GLY 171 HA3 0.02 0.11 0.40 -0.51 4.01 4.03 2dwsA1 PRO 172 HA 0.10 0.08 0.39 -0.51 4.44 4.50 2dwsA1 PRO 172 HB2 0.05 0.04 -0.01 -0.04 2.28 2.32 2dwsA1 PRO 172 HB3 0.12 0.05 0.09 -0.04 2.02 2.24 2dwsA1 PRO 172 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 2dwsA1 PRO 172 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 2dwsA1 PRO 172 HD2 0.02 0.16 0.20 -0.04 3.68 4.01 2dwsA1 PRO 172 HD3 0.02 0.08 0.21 -0.04 3.65 3.93 2dwsA1 MET 173 H 0.07 0.35 -0.32 -0.55 8.47 8.03 2dwsA1 MET 173 HA 0.42 0.02 0.38 -0.75 4.52 4.59 2dwsA1 MET 173 HB2 -0.00 0.19 -0.04 -0.04 2.15 2.25 2dwsA1 MET 173 HB3 -0.12 -0.04 -0.01 -0.04 2.03 1.82 2dwsA1 MET 173 HG2 0.03 -0.01 -0.01 -0.04 2.63 2.60 2dwsA1 MET 173 HG3 0.02 0.03 -0.05 -0.04 2.56 2.51 2dwsA1 MET 173 HE3 -0.27 -0.00 -0.15 -0.04 2.10 1.64 2dwsA1 ILE 174 H 0.10 0.68 -0.49 -0.55 8.25 7.99 2dwsA1 ILE 174 HA 0.10 -0.02 0.16 -0.75 4.18 3.66 2dwsA1 ILE 174 HB 0.09 0.15 0.06 -0.04 1.89 2.15 2dwsA1 ILE 174 HG12 0.07 -0.12 -0.17 -0.04 1.49 1.24 2dwsA1 ILE 174 HG13 0.05 -0.20 -0.25 -0.04 1.21 0.77 2dwsA1 ILE 174 HG23 0.13 0.02 -0.14 -0.04 0.93 0.90 2dwsA1 ILE 174 HD13 0.07 0.03 -0.06 -0.04 0.88 0.87 2dwsA1 PRO 175 HA 0.09 0.09 0.47 -0.51 4.44 4.57 2dwsA1 PRO 175 HB2 0.09 0.04 -0.09 -0.04 2.28 2.28 2dwsA1 PRO 175 HB3 0.05 0.05 0.07 -0.04 2.02 2.14 2dwsA1 PRO 175 HG2 0.15 0.10 0.05 -0.04 2.03 2.30 2dwsA1 PRO 175 HG3 0.07 0.02 0.02 -0.04 2.03 2.10 2dwsA1 PRO 175 HD2 0.13 0.09 0.01 -0.04 3.68 3.88 2dwsA1 PRO 175 HD3 0.08 0.09 0.06 -0.04 3.65 3.85 2dwsA1 TRP 176 H 0.40 0.35 -0.43 -0.55 7.97 7.74 2dwsA1 TRP 176 HA 0.12 0.03 0.22 -0.75 4.62 4.24 2dwsA1 TRP 176 HB2 0.30 0.03 0.04 -0.04 3.23 3.56 2dwsA1 TRP 176 HB3 0.23 0.04 0.09 -0.04 3.23 3.55 2dwsA1 TRP 176 HD1 0.15 0.01 -0.04 -0.04 7.22 7.29 2dwsA1 TRP 176 HE1 0.12 0.01 -0.07 -0.04 10.20 10.22 2dwsA1 TRP 176 HE3 0.08 0.02 -0.05 -0.04 7.59 7.59 2dwsA1 TRP 176 HZ2 0.01 0.09 -0.26 -0.04 7.44 7.24 2dwsA1 TRP 176 HZ3 -0.10 0.01 -0.07 -0.04 7.13 6.93 2dwsA1 TRP 176 HH2 -0.10 -0.12 -0.21 -0.04 7.19 6.72 2dwsA1 HIS 177 H 0.41 0.64 -0.05 -0.55 8.41 8.87 2dwsA1 HIS 177 HA -0.36 0.01 0.44 -0.75 4.63 3.97 2dwsA1 HIS 177 HB2 0.05 0.16 0.07 -0.04 3.26 3.50 2dwsA1 HIS 177 HB3 -0.02 -0.06 0.00 -0.04 3.20 3.07 2dwsA1 HIS 177 HD2 0.19 0.02 0.09 -0.04 6.97 7.23 2dwsA1 HIS 177 HE1 -0.55 0.24 0.02 -0.04 7.75 7.41 2dwsA1 VAL 178 H 0.14 0.44 -0.26 -0.55 8.24 8.01 2dwsA1 VAL 178 HA 0.08 0.04 0.35 -0.75 4.13 3.84 2dwsA1 VAL 178 HB 0.04 0.05 0.17 -0.04 2.12 2.34 2dwsA1 VAL 178 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.70 2dwsA1 VAL 178 HG23 -0.00 0.04 0.07 -0.04 0.95 1.01 2dwsA1 VAL 179 H 0.11 0.72 0.01 -0.55 8.24 8.54 2dwsA1 VAL 179 HA 0.12 0.11 0.53 -0.75 4.13 4.13 2dwsA1 VAL 179 HB 0.39 -0.02 0.19 -0.04 2.12 2.64 2dwsA1 VAL 179 HG13 0.15 -0.00 0.00 -0.04 0.97 1.08 2dwsA1 VAL 179 HG23 0.24 0.02 -0.07 -0.04 0.95 1.10 2dwsA1 SER 180 H -0.04 0.30 -0.64 -0.55 8.46 7.53 2dwsA1 SER 180 HA -0.01 0.08 0.81 -0.75 4.49 4.61 2dwsA1 SER 180 HB2 -0.41 0.06 0.14 -0.04 3.95 3.69 2dwsA1 SER 180 HB3 -0.31 -0.04 0.23 -0.04 3.93 3.77 2dwsA1 GLY 181 H 0.07 0.49 -0.18 -0.55 8.43 8.26 2dwsA1 GLY 181 HA2 0.14 -0.05 0.24 -0.51 4.01 3.83 2dwsA1 GLY 181 HA3 0.01 0.10 0.63 -0.51 4.01 4.23 2dwsA1 MET 182 H -0.00 0.39 0.21 -0.55 8.47 8.52 2dwsA1 MET 182 HA -0.05 0.03 0.53 -0.75 4.52 4.27 2dwsA1 MET 182 HB2 -0.13 0.19 0.06 -0.04 2.15 2.23 2dwsA1 MET 182 HB3 0.02 -0.18 0.12 -0.04 2.03 1.96 2dwsA1 MET 182 HG2 -0.97 -0.09 -0.11 -0.04 2.63 1.42 2dwsA1 MET 182 HG3 -0.67 -0.03 -0.35 -0.04 2.56 1.48 2dwsA1 MET 182 HE3 -0.88 0.01 -0.16 -0.04 2.10 1.03 2dwsA1 ALA 183 H 0.19 0.58 0.37 -0.55 8.40 8.99 2dwsA1 ALA 183 HA 0.19 0.15 0.86 -0.75 4.34 4.78 2dwsA1 ALA 183 HB3 0.05 0.02 0.02 -0.04 1.41 1.45 2dwsA1 GLY 184 H -0.67 0.68 0.33 -0.55 8.43 8.22 2dwsA1 GLY 184 HA2 -0.10 0.15 0.59 -0.51 4.01 4.15 2dwsA1 GLY 184 HA3 -0.83 0.07 0.33 -0.51 4.01 3.07 2dwsA1 CYS 185 H -0.50 0.48 0.06 -0.55 8.50 7.99 2dwsA1 CYS 185 HA -0.27 0.24 0.95 -0.75 4.58 4.74 2dwsA1 CYS 185 HB2 -0.34 0.01 -0.38 -0.04 2.97 2.22 2dwsA1 CYS 185 HB3 -1.19 -0.00 -0.12 -0.04 2.97 1.62 2dwsA1 ILE 186 H 0.07 0.61 0.24 -0.55 8.25 8.62 2dwsA1 ILE 186 HA -0.01 0.20 0.80 -0.75 4.18 4.42 2dwsA1 ILE 186 HB 0.23 -0.00 -0.00 -0.04 1.89 2.08 2dwsA1 ILE 186 HG12 0.10 -0.02 -0.46 -0.04 1.49 1.06 2dwsA1 ILE 186 HG13 -0.00 0.16 -0.19 -0.04 1.21 1.14 2dwsA1 ILE 186 HG23 0.32 -0.01 -0.08 -0.04 0.93 1.12 2dwsA1 ILE 186 HD13 0.03 -0.02 -0.20 -0.04 0.88 0.65 2dwsA1 MET 187 H -0.07 0.81 0.29 -0.55 8.47 8.96 2dwsA1 MET 187 HA 0.05 0.20 1.12 -0.75 4.52 5.13 2dwsA1 MET 187 HB2 -0.09 -0.04 -0.03 -0.04 2.15 1.95 2dwsA1 MET 187 HB3 -0.12 0.01 0.14 -0.04 2.03 2.02 2dwsA1 MET 187 HG2 0.02 -0.01 -0.36 -0.04 2.63 2.24 2dwsA1 MET 187 HG3 0.22 0.02 -0.22 -0.04 2.56 2.54 2dwsA1 MET 187 HE3 -0.23 0.00 -0.12 -0.04 2.10 1.72 2dwsA1 VAL 188 H 0.18 0.87 0.26 -0.55 8.24 8.99 2dwsA1 VAL 188 HA 0.02 0.14 0.65 -0.75 4.13 4.18 2dwsA1 VAL 188 HB 0.25 -0.02 0.30 -0.04 2.12 2.61 2dwsA1 VAL 188 HG13 0.08 -0.02 -0.41 -0.04 0.97 0.58 2dwsA1 VAL 188 HG23 0.12 0.00 -0.16 -0.04 0.95 0.87 2dwsA1 LEU 189 H -0.15 0.73 0.24 -0.55 8.37 8.64 2dwsA1 LEU 189 HA -0.05 0.05 0.58 -0.75 4.35 4.17 2dwsA1 LEU 189 HB2 -0.33 0.07 0.10 -0.04 1.64 1.45 2dwsA1 LEU 189 HB3 -0.08 0.10 0.07 -0.04 1.64 1.69 2dwsA1 LEU 189 HG -0.15 -0.03 -0.14 -0.04 1.64 1.28 2dwsA1 LEU 189 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 2dwsA1 LEU 189 HD23 -0.35 -0.03 -0.08 -0.04 0.89 0.40 2dwsA1 PRO 190 HA 0.11 0.01 0.54 -0.51 4.44 4.58 2dwsA1 PRO 190 HB2 0.03 0.21 -0.00 -0.04 2.28 2.48 2dwsA1 PRO 190 HB3 0.16 0.02 0.08 -0.04 2.02 2.24 2dwsA1 PRO 190 HG2 -0.15 0.13 -0.04 -0.04 2.03 1.92 2dwsA1 PRO 190 HG3 -0.29 -0.04 0.01 -0.04 2.03 1.67 2dwsA1 PRO 190 HD2 -0.22 0.07 -0.01 -0.04 3.68 3.48 2dwsA1 PRO 190 HD3 -0.19 0.10 0.17 -0.04 3.65 3.69 2dwsA1 ARG 191 H 0.11 0.16 0.22 -0.55 8.46 8.40 2dwsA1 ARG 191 HA 0.07 0.08 0.48 -0.75 4.34 4.21 2dwsA1 ARG 191 HB2 0.03 -0.04 0.10 -0.04 1.90 1.96 2dwsA1 ARG 191 HB3 -0.02 0.06 0.09 -0.04 1.80 1.89 2dwsA1 ARG 191 HG2 0.09 -0.01 0.09 -0.04 1.67 1.80 2dwsA1 ARG 191 HG3 0.07 -0.04 0.13 -0.04 1.67 1.78 2dwsA1 ARG 191 HD2 0.03 0.10 0.05 -0.04 3.22 3.35 2dwsA1 ARG 191 HD3 0.01 -0.06 0.03 -0.04 3.22 3.16 2dwsA1 ASP 192 H 0.06 0.04 -0.31 -0.55 8.40 7.64 2dwsA1 ASP 192 HA -0.01 0.17 0.77 -0.75 4.63 4.80 2dwsA1 ASP 192 HB2 0.04 0.01 0.01 -0.04 2.71 2.72 2dwsA1 ASP 192 HB3 0.01 0.02 0.13 -0.04 2.70 2.81 2dwsA1 GLY 193 H 0.05 0.45 -0.46 -0.55 8.43 7.92 2dwsA1 GLY 193 HA2 -0.02 0.18 0.23 -0.51 4.01 3.90 2dwsA1 GLY 193 HA3 -0.03 0.01 0.27 -0.51 4.01 3.75 2dwsA1 LEU 194 H -0.09 0.10 0.16 -0.55 8.37 8.00 2dwsA1 LEU 194 HA -0.18 0.08 0.37 -0.75 4.35 3.86 2dwsA1 LEU 194 HB2 -0.03 0.11 0.08 -0.04 1.64 1.76 2dwsA1 LEU 194 HB3 -0.09 0.04 -0.01 -0.04 1.64 1.54 2dwsA1 LEU 194 HG -0.29 -0.03 0.02 -0.04 1.64 1.29 2dwsA1 LEU 194 HD13 -0.26 -0.01 -0.11 -0.04 0.93 0.51 2dwsA1 LEU 194 HD23 -1.44 0.01 -0.07 -0.04 0.89 -0.65 2dwsA1 LYS 195 H 0.12 0.25 0.18 -0.55 8.42 8.41 2dwsA1 LYS 195 HA 0.10 0.28 0.78 -0.75 4.32 4.72 2dwsA1 LYS 195 HB2 0.17 0.02 -0.03 -0.04 1.87 1.98 2dwsA1 LYS 195 HB3 0.10 -0.12 -0.24 -0.04 1.79 1.49 2dwsA1 LYS 195 HG2 0.07 0.02 -0.46 -0.04 1.46 1.05 2dwsA1 LYS 195 HG3 0.09 -0.04 -0.15 -0.04 1.46 1.32 2dwsA1 LYS 195 HD2 0.04 0.29 -0.38 -0.04 1.69 1.60 2dwsA1 LYS 195 HD3 0.05 0.02 -0.43 -0.04 1.68 1.27 2dwsA1 LYS 195 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.84 2dwsA1 LYS 195 HE3 0.02 0.13 -0.21 -0.04 2.99 2.90 2dwsA1 ASP 196 H 0.09 0.60 0.11 -0.55 8.40 8.65 2dwsA1 ASP 196 HA 0.18 0.18 0.49 -0.75 4.63 4.73 2dwsA1 ASP 196 HB2 0.23 -0.06 0.16 -0.04 2.71 2.99 2dwsA1 ASP 196 HB3 0.10 0.09 -0.01 -0.04 2.70 2.85 2dwsA1 HIS 197 H 0.46 0.17 0.16 -0.55 8.41 8.65 2dwsA1 HIS 197 HA -0.00 0.13 0.44 -0.75 4.63 4.44 2dwsA1 HIS 197 HB2 -0.04 0.01 0.14 -0.04 3.26 3.33 2dwsA1 HIS 197 HB3 -0.10 0.22 0.19 -0.04 3.20 3.47 2dwsA1 HIS 197 HD2 -0.03 0.01 -0.06 -0.04 6.97 6.84 2dwsA1 HIS 197 HE1 -0.04 0.02 0.00 -0.04 7.75 7.69 2dwsA1 GLU 198 H -0.34 -0.06 -0.51 -0.55 8.60 7.15 2dwsA1 GLU 198 HA -0.11 0.25 0.84 -0.75 4.29 4.51 2dwsA1 GLU 198 HB2 -0.31 -0.07 -0.00 -0.04 2.09 1.68 2dwsA1 GLU 198 HB3 -0.14 0.04 0.12 -0.04 1.99 1.97 2dwsA1 GLU 198 HG2 -0.17 0.09 -0.06 -0.04 2.34 2.16 2dwsA1 GLU 198 HG3 -0.89 -0.08 -0.18 -0.04 2.34 1.15 2dwsA1 GLY 199 H -0.01 0.53 -0.23 -0.55 8.43 8.17 2dwsA1 GLY 199 HA2 0.06 0.11 0.20 -0.51 4.01 3.86 2dwsA1 GLY 199 HA3 0.02 0.09 0.39 -0.51 4.01 3.99 2dwsA1 LYS 200 H -0.04 -0.16 -0.28 -0.55 8.42 7.39 2dwsA1 LYS 200 HA -0.00 0.22 0.59 -0.75 4.32 4.37 2dwsA1 LYS 200 HB2 -0.04 -0.15 0.01 -0.04 1.87 1.65 2dwsA1 LYS 200 HB3 -0.01 0.12 0.04 -0.04 1.79 1.89 2dwsA1 LYS 200 HG2 -0.03 0.06 -0.06 -0.04 1.46 1.39 2dwsA1 LYS 200 HG3 -0.06 0.03 -0.22 -0.04 1.46 1.16 2dwsA1 LYS 200 HD2 -0.08 -0.07 -0.04 -0.04 1.69 1.45 2dwsA1 LYS 200 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.61 2dwsA1 LYS 200 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.88 2dwsA1 LYS 200 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 2dwsA1 PRO 201 HA 0.02 0.30 0.60 -0.51 4.44 4.85 2dwsA1 PRO 201 HB2 -0.00 -0.07 0.02 -0.04 2.28 2.19 2dwsA1 PRO 201 HB3 -0.01 0.06 0.02 -0.04 2.02 2.06 2dwsA1 PRO 201 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 2dwsA1 PRO 201 HG3 0.00 0.12 0.08 -0.04 2.03 2.19 2dwsA1 PRO 201 HD2 -0.00 0.03 0.21 -0.04 3.68 3.87 2dwsA1 PRO 201 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 2dwsA1 VAL 202 H 0.04 0.67 0.18 -0.55 8.24 8.58 2dwsA1 VAL 202 HA 0.03 0.09 0.52 -0.75 4.13 4.02 2dwsA1 VAL 202 HB 0.09 0.03 -0.17 -0.04 2.12 2.03 2dwsA1 VAL 202 HG13 0.20 -0.00 -0.33 -0.04 0.97 0.80 2dwsA1 VAL 202 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 2dwsA1 ARG 203 H 0.01 0.21 0.05 -0.55 8.46 8.18 2dwsA1 ARG 203 HA -0.11 0.14 0.94 -0.75 4.34 4.55 2dwsA1 ARG 203 HB2 -0.08 0.03 -0.09 -0.04 1.90 1.72 2dwsA1 ARG 203 HB3 -0.05 -0.03 0.03 -0.04 1.80 1.72 2dwsA1 ARG 203 HG2 -0.09 -0.03 -0.33 -0.04 1.67 1.18 2dwsA1 ARG 203 HG3 -0.21 0.06 -0.03 -0.04 1.67 1.46 2dwsA1 ARG 203 HD2 -0.06 -0.03 -0.05 -0.04 3.22 3.04 2dwsA1 ARG 203 HD3 -0.09 0.02 -0.05 -0.04 3.22 3.06 2dwsA1 TYR 204 H -0.35 0.14 0.10 -0.55 8.29 7.63 2dwsA1 TYR 204 HA -0.02 0.18 0.99 -0.75 4.56 4.95 2dwsA1 TYR 204 HB2 -0.05 0.10 0.06 -0.04 3.06 3.13 2dwsA1 TYR 204 HB3 -0.02 -0.05 -0.09 -0.04 2.98 2.78 2dwsA1 TYR 204 HD2 -0.07 -0.01 -0.36 -0.04 7.15 6.67 2dwsA1 TYR 204 HE2 -0.01 0.03 -0.12 -0.04 6.85 6.71 2dwsA1 ASP 205 H 0.09 0.56 0.38 -0.55 8.40 8.88 2dwsA1 ASP 205 HA -0.01 0.12 0.74 -0.75 4.63 4.73 2dwsA1 ASP 205 HB2 0.03 -0.01 0.18 -0.04 2.71 2.88 2dwsA1 ASP 205 HB3 0.01 0.01 0.10 -0.04 2.70 2.79 2dwsA1 THR 206 H 0.09 0.31 0.24 -0.55 8.28 8.37 2dwsA1 THR 206 HA -0.04 0.19 0.82 -0.75 4.39 4.61 2dwsA1 THR 206 HB -0.20 -0.09 0.02 -0.04 4.32 4.01 2dwsA1 THR 206 HG23 -0.64 0.04 -0.06 -0.04 1.22 0.52 2dwsA1 VAL 207 H -0.14 0.25 0.16 -0.55 8.24 7.95 2dwsA1 VAL 207 HA -0.42 0.22 0.87 -0.75 4.13 4.05 2dwsA1 VAL 207 HB -0.80 -0.07 0.01 -0.04 2.12 1.21 2dwsA1 VAL 207 HG13 -0.02 0.00 -0.03 -0.04 0.97 0.89 2dwsA1 VAL 207 HG23 -0.28 0.00 -0.14 -0.04 0.95 0.50 2dwsA1 TYR 208 H -0.22 0.69 0.35 -0.55 8.29 8.56 2dwsA1 TYR 208 HA -0.14 0.42 0.94 -0.75 4.56 5.03 2dwsA1 TYR 208 HB2 -0.22 -0.09 0.08 -0.04 3.06 2.78 2dwsA1 TYR 208 HB3 -0.17 0.03 -0.04 -0.04 2.98 2.76 2dwsA1 TYR 208 HD2 -0.35 0.07 -0.05 -0.04 7.15 6.78 2dwsA1 TYR 208 HE2 -0.08 0.03 -0.03 -0.04 6.85 6.72 2dwsA1 TYR 209 H 0.10 0.70 0.21 -0.55 8.29 8.75 2dwsA1 TYR 209 HA -0.05 0.16 0.93 -0.75 4.56 4.86 2dwsA1 TYR 209 HB2 -0.06 -0.05 -0.07 -0.04 3.06 2.84 2dwsA1 TYR 209 HB3 -0.05 0.07 0.08 -0.04 2.98 3.05 2dwsA1 TYR 209 HD2 -0.03 0.10 -0.10 -0.04 7.15 7.07 2dwsA1 TYR 209 HE2 -0.05 0.17 -0.16 -0.04 6.85 6.77 2dwsA1 ILE 210 H -0.03 0.67 0.23 -0.55 8.25 8.57 2dwsA1 ILE 210 HA -0.44 0.13 0.80 -0.75 4.18 3.92 2dwsA1 ILE 210 HB -0.50 -0.01 0.09 -0.04 1.89 1.42 2dwsA1 ILE 210 HG12 -0.49 0.06 -0.11 -0.04 1.49 0.91 2dwsA1 ILE 210 HG13 -0.24 -0.02 -0.25 -0.04 1.21 0.66 2dwsA1 ILE 210 HG23 -1.09 -0.01 -0.21 -0.04 0.93 -0.42 2dwsA1 ILE 210 HD13 -1.01 -0.02 -0.14 -0.04 0.88 -0.33 2dwsA1 GLY 211 H -0.52 0.24 0.17 -0.55 8.43 7.77 2dwsA1 GLY 211 HA2 -0.16 0.04 0.88 -0.51 4.01 4.27 2dwsA1 GLY 211 HA3 -0.34 0.08 0.35 -0.51 4.01 3.59 2dwsA1 GLU 212 H 0.05 0.61 0.29 -0.55 8.60 9.00 2dwsA1 GLU 212 HA 0.20 0.36 0.97 -0.75 4.29 5.07 2dwsA1 GLU 212 HB2 0.45 -0.08 -0.07 -0.04 2.09 2.35 2dwsA1 GLU 212 HB3 0.27 0.11 0.14 -0.04 1.99 2.47 2dwsA1 GLU 212 HG2 0.05 -0.03 -0.31 -0.04 2.34 2.02 2dwsA1 GLU 212 HG3 0.02 0.03 -0.19 -0.04 2.34 2.16 2dwsA1 SER 213 H -0.03 0.53 0.25 -0.55 8.46 8.67 2dwsA1 SER 213 HA -0.09 0.07 0.83 -0.75 4.49 4.54 2dwsA1 SER 213 HB2 -0.22 0.10 -0.07 -0.04 3.95 3.72 2dwsA1 SER 213 HB3 0.01 0.04 -0.17 -0.04 3.93 3.76 2dwsA1 ASP 214 H -0.20 0.11 0.12 -0.55 8.40 7.90 2dwsA1 ASP 214 HA -0.30 0.24 1.01 -0.75 4.63 4.83 2dwsA1 ASP 214 HB2 -0.24 0.06 -0.04 -0.04 2.71 2.46 2dwsA1 ASP 214 HB3 -0.11 -0.02 0.03 -0.04 2.70 2.56 2dwsA1 HIS 215 H -0.33 0.63 0.37 -0.55 8.41 8.54 2dwsA1 HIS 215 HA 0.03 0.28 0.84 -0.75 4.63 5.02 2dwsA1 HIS 215 HB2 -0.06 -0.06 -0.05 -0.04 3.26 3.05 2dwsA1 HIS 215 HB3 -0.02 -0.04 0.02 -0.04 3.20 3.12 2dwsA1 HIS 215 HD2 -0.07 -0.04 -0.30 -0.04 6.97 6.52 2dwsA1 HIS 215 HE1 -0.02 -0.03 -0.26 -0.04 7.75 7.39 2dwsA1 TYR 216 H 0.27 0.26 0.00 -0.55 8.29 8.26 2dwsA1 TYR 216 HA 0.12 0.06 0.75 -0.75 4.56 4.74 2dwsA1 TYR 216 HB2 0.12 0.01 0.09 -0.04 3.06 3.24 2dwsA1 TYR 216 HB3 0.09 -0.01 -0.04 -0.04 2.98 2.98 2dwsA1 TYR 216 HD2 0.08 0.12 -0.29 -0.04 7.15 7.02 2dwsA1 TYR 216 HE2 0.01 0.00 -0.51 -0.04 6.85 6.32 2dwsA1 ILE 217 H 0.18 0.10 0.03 -0.55 8.25 8.00 2dwsA1 ILE 217 HA 0.22 0.11 0.49 -0.75 4.18 4.25 2dwsA1 ILE 217 HB 0.01 -0.04 0.10 -0.04 1.89 1.92 2dwsA1 ILE 217 HG12 0.02 -0.10 -0.10 -0.04 1.49 1.27 2dwsA1 ILE 217 HG13 -0.24 0.02 -0.13 -0.04 1.21 0.82 2dwsA1 ILE 217 HG23 0.16 0.02 0.09 -0.04 0.93 1.16 2dwsA1 ILE 217 HD13 0.05 0.01 -0.08 -0.04 0.88 0.82 2dwsA1 PRO 218 HA 0.18 0.12 0.64 -0.51 4.44 4.88 2dwsA1 PRO 218 HB2 0.19 0.01 -0.03 -0.04 2.28 2.42 2dwsA1 PRO 218 HB3 0.15 0.23 -0.07 -0.04 2.02 2.29 2dwsA1 PRO 218 HG2 0.46 -0.05 0.02 -0.04 2.03 2.42 2dwsA1 PRO 218 HG3 0.28 -0.04 -0.08 -0.04 2.03 2.15 2dwsA1 PRO 218 HD2 0.34 0.07 0.28 -0.04 3.68 4.33 2dwsA1 PRO 218 HD3 0.23 0.27 0.26 -0.04 3.65 4.37 2dwsA1 LYS 219 H 0.08 0.20 0.17 -0.55 8.42 8.32 2dwsA1 LYS 219 HA 0.00 0.20 0.85 -0.75 4.32 4.61 2dwsA1 LYS 219 HB2 -0.05 -0.04 0.02 -0.04 1.87 1.76 2dwsA1 LYS 219 HB3 -0.11 0.01 -0.18 -0.04 1.79 1.48 2dwsA1 LYS 219 HG2 -0.57 -0.01 -0.51 -0.04 1.46 0.34 2dwsA1 LYS 219 HG3 -0.24 0.03 -0.33 -0.04 1.46 0.87 2dwsA1 LYS 219 HD2 -0.14 -0.03 -0.06 -0.04 1.69 1.41 2dwsA1 LYS 219 HD3 -0.22 0.00 -0.08 -0.04 1.68 1.34 2dwsA1 LYS 219 HE2 -1.02 0.01 -0.06 -0.04 2.99 1.88 2dwsA1 LYS 219 HE3 -0.47 0.01 -0.06 -0.04 2.99 2.43 2dwsA1 ASP 220 H -0.03 0.68 0.19 -0.55 8.40 8.70 2dwsA1 ASP 220 HA 0.01 0.16 0.67 -0.75 4.63 4.72 2dwsA1 ASP 220 HB2 -0.01 -0.09 0.19 -0.04 2.71 2.76 2dwsA1 ASP 220 HB3 -0.02 0.08 0.07 -0.04 2.70 2.79 2dwsA1 GLU 221 H -0.01 0.15 0.16 -0.55 8.60 8.36 2dwsA1 GLU 221 HA -0.01 0.14 0.36 -0.75 4.29 4.02 2dwsA1 GLU 221 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 2dwsA1 GLU 221 HB3 -0.00 -0.00 0.17 -0.04 1.99 2.11 2dwsA1 GLU 221 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 2dwsA1 GLU 221 HG3 -0.01 0.06 -0.28 -0.04 2.34 2.08 2dwsA1 ASP 222 H -0.02 0.00 -0.28 -0.55 8.40 7.56 2dwsA1 ASP 222 HA -0.02 0.17 0.55 -0.75 4.63 4.58 2dwsA1 ASP 222 HB2 -0.02 -0.06 0.04 -0.04 2.71 2.63 2dwsA1 ASP 222 HB3 -0.02 0.06 0.11 -0.04 2.70 2.80 2dwsA1 GLY 223 H -0.05 0.54 -0.48 -0.55 8.43 7.90 2dwsA1 GLY 223 HA2 -0.09 0.07 0.21 -0.51 4.01 3.68 2dwsA1 GLY 223 HA3 -0.08 0.09 0.44 -0.51 4.01 3.95 2dwsA1 THR 224 H -0.06 -0.10 -0.28 -0.55 8.28 7.29 2dwsA1 THR 224 HA -0.11 0.19 0.77 -0.75 4.39 4.49 2dwsA1 THR 224 HB 0.01 0.10 0.07 -0.04 4.32 4.45 2dwsA1 THR 224 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.02 2dwsA1 TYR 225 H 0.03 0.17 0.18 -0.55 8.29 8.12 2dwsA1 TYR 225 HA 0.05 0.16 0.55 -0.75 4.56 4.58 2dwsA1 TYR 225 HB2 0.07 0.18 0.24 -0.04 3.06 3.51 2dwsA1 TYR 225 HB3 0.08 0.04 0.07 -0.04 2.98 3.13 2dwsA1 TYR 225 HD2 0.09 0.10 -0.15 -0.04 7.15 7.15 2dwsA1 TYR 225 HE2 0.09 0.05 -0.03 -0.04 6.85 6.91 2dwsA1 MET 226 H 0.18 0.64 0.30 -0.55 8.47 9.05 2dwsA1 MET 226 HA -0.12 0.02 0.42 -0.75 4.52 4.09 2dwsA1 MET 226 HB2 0.07 0.05 -0.01 -0.04 2.15 2.22 2dwsA1 MET 226 HB3 -0.58 0.00 -0.05 -0.04 2.03 1.37 2dwsA1 MET 226 HG2 -0.05 -0.06 -0.10 -0.04 2.63 2.38 2dwsA1 MET 226 HG3 0.04 -0.02 -0.30 -0.04 2.56 2.24 2dwsA1 MET 226 HE3 0.12 -0.01 -0.04 -0.04 2.10 2.13 2dwsA1 ARG 227 H -0.38 0.17 0.20 -0.55 8.46 7.90 2dwsA1 ARG 227 HA -0.18 0.19 0.80 -0.75 4.34 4.39 2dwsA1 ARG 227 HB2 -0.20 -0.04 0.04 -0.04 1.90 1.66 2dwsA1 ARG 227 HB3 -0.20 0.03 -0.01 -0.04 1.80 1.58 2dwsA1 ARG 227 HG2 -0.13 0.02 -0.05 -0.04 1.67 1.47 2dwsA1 ARG 227 HG3 -0.05 0.07 -0.31 -0.04 1.67 1.34 2dwsA1 ARG 227 HD2 -0.28 0.03 -0.10 -0.04 3.22 2.84 2dwsA1 ARG 227 HD3 -0.22 -0.04 -0.06 -0.04 3.22 2.86 2dwsA1 PHE 228 H 0.05 0.24 0.08 -0.55 8.34 8.16 2dwsA1 PHE 228 HA 0.02 0.17 0.81 -0.75 4.62 4.86 2dwsA1 PHE 228 HB2 0.06 0.06 -0.09 -0.04 3.15 3.14 2dwsA1 PHE 228 HB3 0.05 -0.15 -0.01 -0.04 3.06 2.91 2dwsA1 PHE 228 HD2 0.06 0.00 -0.16 -0.04 7.28 7.14 2dwsA1 PHE 228 HE2 0.07 0.05 -0.06 -0.04 7.38 7.40 2dwsA1 PHE 228 HZ 0.06 -0.01 -0.07 -0.04 7.32 7.26 2dwsA1 SER 229 H 0.18 0.11 0.14 -0.55 8.46 8.34 2dwsA1 SER 229 HA 0.05 0.15 0.56 -0.75 4.49 4.50 2dwsA1 SER 229 HB2 0.08 -0.06 0.08 -0.04 3.95 4.01 2dwsA1 SER 229 HB3 0.04 0.05 0.07 -0.04 3.93 4.06 2dwsA1 ASP 230 H 0.15 0.05 -0.03 -0.55 8.40 8.02 2dwsA1 ASP 230 HA 0.08 0.25 0.47 -0.75 4.63 4.67 2dwsA1 ASP 230 HB2 0.06 0.08 0.13 -0.04 2.71 2.94 2dwsA1 ASP 230 HB3 0.05 0.19 -0.17 -0.04 2.70 2.74 2dwsA1 PRO 231 HA 0.18 0.11 0.36 -0.51 4.44 4.58 2dwsA1 PRO 231 HB2 0.15 -0.01 0.02 -0.04 2.28 2.40 2dwsA1 PRO 231 HB3 -0.09 0.18 0.01 -0.04 2.02 2.08 2dwsA1 PRO 231 HG2 -0.07 0.07 -0.01 -0.04 2.03 1.98 2dwsA1 PRO 231 HG3 -0.04 0.13 -0.13 -0.04 2.03 1.95 2dwsA1 PRO 231 HD2 0.06 0.07 0.15 -0.04 3.68 3.93 2dwsA1 PRO 231 HD3 0.04 0.18 0.14 -0.04 3.65 3.97 2dwsA1 SER 232 H 0.17 0.17 -0.15 -0.55 8.46 8.11 2dwsA1 SER 232 HA 0.10 0.10 0.30 -0.75 4.49 4.23 2dwsA1 SER 232 HB2 0.07 -0.00 0.04 -0.04 3.95 4.01 2dwsA1 SER 232 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2dwsA1 GLU 233 H 0.06 0.10 -0.30 -0.55 8.60 7.91 2dwsA1 GLU 233 HA 0.00 0.09 0.37 -0.75 4.29 4.00 2dwsA1 GLU 233 HB2 0.14 -0.06 0.10 -0.04 2.09 2.24 2dwsA1 GLU 233 HB3 0.15 0.04 0.11 -0.04 1.99 2.25 2dwsA1 GLU 233 HG2 0.06 -0.04 0.01 -0.04 2.34 2.32 2dwsA1 GLU 233 HG3 0.09 -0.04 0.05 -0.04 2.34 2.40 2dwsA1 GLY 234 H -0.17 0.36 -0.41 -0.55 8.43 7.67 2dwsA1 GLY 234 HA2 -1.94 0.09 0.62 -0.51 4.01 2.26 2dwsA1 GLY 234 HA3 -1.13 0.06 0.28 -0.51 4.01 2.72 2dwsA1 TYR 235 H -0.09 0.39 -0.25 -0.55 8.29 7.78 2dwsA1 TYR 235 HA -0.29 0.09 0.22 -0.75 4.56 3.82 2dwsA1 TYR 235 HB2 -0.72 0.05 0.09 -0.04 3.06 2.43 2dwsA1 TYR 235 HB3 -0.40 0.05 0.17 -0.04 2.98 2.76 2dwsA1 TYR 235 HD2 -1.62 0.02 -0.06 -0.04 7.15 5.45 2dwsA1 TYR 235 HE2 -0.50 0.02 -0.06 -0.04 6.85 6.27 2dwsA1 GLU 236 H -0.14 0.20 -0.02 -0.55 8.60 8.10 2dwsA1 GLU 236 HA -0.43 0.07 0.37 -0.75 4.29 3.54 2dwsA1 GLU 236 HB2 -0.08 0.03 0.08 -0.04 2.09 2.08 2dwsA1 GLU 236 HB3 -0.10 0.03 0.04 -0.04 1.99 1.92 2dwsA1 GLU 236 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 2dwsA1 GLU 236 HG3 -0.03 0.03 0.03 -0.04 2.34 2.34 2dwsA1 ASP 237 H -0.15 0.13 -0.28 -0.55 8.40 7.55 2dwsA1 ASP 237 HA -0.02 0.05 0.49 -0.75 4.63 4.40 2dwsA1 ASP 237 HB2 0.02 0.12 0.08 -0.04 2.71 2.89 2dwsA1 ASP 237 HB3 0.16 -0.00 0.01 -0.04 2.70 2.83 2dwsA1 MET 238 H -0.14 0.45 -0.10 -0.55 8.47 8.13 2dwsA1 MET 238 HA 0.09 0.14 0.59 -0.75 4.52 4.58 2dwsA1 MET 238 HB2 0.10 0.02 0.15 -0.04 2.15 2.38 2dwsA1 MET 238 HB3 -0.03 0.03 0.16 -0.04 2.03 2.15 2dwsA1 MET 238 HG2 0.16 -0.09 -0.16 -0.04 2.63 2.51 2dwsA1 MET 238 HG3 0.24 0.28 0.16 -0.04 2.56 3.19 2dwsA1 MET 238 HE3 0.22 -0.00 -0.00 -0.04 2.10 2.28 2dwsA1 VAL 239 H -0.42 0.70 0.02 -0.55 8.24 7.99 2dwsA1 VAL 239 HA -0.23 0.00 0.44 -0.75 4.13 3.59 2dwsA1 VAL 239 HB -0.45 0.09 0.16 -0.04 2.12 1.88 2dwsA1 VAL 239 HG13 -0.19 -0.02 -0.14 -0.04 0.97 0.59 2dwsA1 VAL 239 HG23 -0.97 0.01 0.01 -0.04 0.95 -0.04 2dwsA1 ALA 240 H -0.12 0.41 -0.23 -0.55 8.40 7.92 2dwsA1 ALA 240 HA -0.06 -0.00 0.42 -0.75 4.34 3.95 2dwsA1 ALA 240 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2dwsA1 VAL 241 H 0.02 0.34 -0.26 -0.55 8.24 7.79 2dwsA1 VAL 241 HA 0.08 0.03 0.47 -0.75 4.13 3.96 2dwsA1 VAL 241 HB 0.20 0.17 0.08 -0.04 2.12 2.53 2dwsA1 VAL 241 HG13 0.27 -0.02 -0.15 -0.04 0.97 1.02 2dwsA1 VAL 241 HG23 0.13 0.04 -0.09 -0.04 0.95 0.99 2dwsA1 MET 242 H -0.03 0.68 0.02 -0.55 8.47 8.59 2dwsA1 MET 242 HA -0.61 0.00 0.38 -0.75 4.52 3.53 2dwsA1 MET 242 HB2 -0.16 0.08 0.13 -0.04 2.15 2.16 2dwsA1 MET 242 HB3 -0.28 -0.06 -0.03 -0.04 2.03 1.61 2dwsA1 MET 242 HG2 -0.50 -0.04 -0.05 -0.04 2.63 2.00 2dwsA1 MET 242 HG3 -0.07 0.17 0.02 -0.04 2.56 2.64 2dwsA1 MET 242 HE3 0.07 -0.01 -0.17 -0.04 2.10 1.95 2dwsA1 ASP 243 H -0.08 0.56 -0.26 -0.55 8.40 8.07 2dwsA1 ASP 243 HA -0.06 0.00 0.35 -0.75 4.63 4.17 2dwsA1 ASP 243 HB2 -0.04 0.14 0.10 -0.04 2.71 2.87 2dwsA1 ASP 243 HB3 -0.03 -0.06 0.02 -0.04 2.70 2.59 2dwsA1 THR 244 H 0.01 0.39 -0.43 -0.55 8.28 7.70 2dwsA1 THR 244 HA 0.01 0.06 0.67 -0.75 4.39 4.38 2dwsA1 THR 244 HB 0.04 -0.08 0.11 -0.04 4.32 4.35 2dwsA1 THR 244 HG23 0.03 0.04 0.08 -0.04 1.22 1.33 2dwsA1 LEU 245 H -0.01 0.54 -0.30 -0.55 8.37 8.05 2dwsA1 LEU 245 HA 0.04 0.05 0.27 -0.75 4.35 3.96 2dwsA1 LEU 245 HB2 0.04 0.17 0.07 -0.04 1.64 1.88 2dwsA1 LEU 245 HB3 0.05 -0.10 0.18 -0.04 1.64 1.72 2dwsA1 LEU 245 HG -0.00 0.10 -0.38 -0.04 1.64 1.32 2dwsA1 LEU 245 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2dwsA1 LEU 245 HD23 -0.03 0.02 0.02 -0.04 0.89 0.86 2dwsA1 ILE 246 H 0.16 0.13 -0.48 -0.55 8.25 7.51 2dwsA1 ILE 246 HA 0.09 0.17 0.87 -0.75 4.18 4.56 2dwsA1 ILE 246 HB 0.09 -0.04 0.03 -0.04 1.89 1.93 2dwsA1 ILE 246 HG12 0.04 -0.02 -0.10 -0.04 1.49 1.37 2dwsA1 ILE 246 HG13 0.06 0.21 -0.29 -0.04 1.21 1.15 2dwsA1 ILE 246 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 2dwsA1 ILE 246 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.82 2dwsA1 PRO 247 HA -0.80 0.11 0.51 -0.51 4.44 3.75 2dwsA1 PRO 247 HB2 -0.20 -0.04 -0.19 -0.04 2.28 1.80 2dwsA1 PRO 247 HB3 -0.48 0.03 0.13 -0.04 2.02 1.66 2dwsA1 PRO 247 HG2 -0.09 -0.03 -0.01 -0.04 2.03 1.85 2dwsA1 PRO 247 HG3 -0.10 0.03 -0.05 -0.04 2.03 1.87 2dwsA1 PRO 247 HD2 -0.03 0.02 0.14 -0.04 3.68 3.77 2dwsA1 PRO 247 HD3 0.08 0.37 0.16 -0.04 3.65 4.22 2dwsA1 SER 248 H -0.18 0.33 0.46 -0.55 8.46 8.51 2dwsA1 SER 248 HA -0.06 0.12 0.65 -0.75 4.49 4.45 2dwsA1 SER 248 HB2 0.12 0.01 0.08 -0.04 3.95 4.13 2dwsA1 SER 248 HB3 0.17 0.11 0.15 -0.04 3.93 4.32 2dwsA1 HIS 249 H -0.10 0.30 0.10 -0.55 8.41 8.17 2dwsA1 HIS 249 HA -0.09 0.31 0.80 -0.75 4.63 4.91 2dwsA1 HIS 249 HB2 -0.03 -0.12 -0.09 -0.04 3.26 2.97 2dwsA1 HIS 249 HB3 -0.07 0.07 -0.08 -0.04 3.20 3.08 2dwsA1 HIS 249 HD2 -0.13 0.06 -0.06 -0.04 6.97 6.79 2dwsA1 HIS 249 HE1 -1.21 -0.02 -0.11 -0.04 7.75 6.36 2dwsA1 ILE 250 H -0.06 0.72 -0.03 -0.55 8.25 8.33 2dwsA1 ILE 250 HA -0.14 0.26 0.79 -0.75 4.18 4.34 2dwsA1 ILE 250 HB -0.14 -0.04 -0.02 -0.04 1.89 1.65 2dwsA1 ILE 250 HG12 -0.13 0.00 -0.05 -0.04 1.49 1.26 2dwsA1 ILE 250 HG13 -0.14 -0.05 -0.79 -0.04 1.21 0.19 2dwsA1 ILE 250 HG23 -0.13 -0.02 -0.21 -0.04 0.93 0.52 2dwsA1 ILE 250 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.66 2dwsA1 VAL 251 H -0.09 0.57 0.19 -0.55 8.24 8.37 2dwsA1 VAL 251 HA -0.25 0.29 0.77 -0.75 4.13 4.18 2dwsA1 VAL 251 HB -0.05 0.13 -0.26 -0.04 2.12 1.90 2dwsA1 VAL 251 HG13 -0.02 -0.01 -0.32 -0.04 0.97 0.58 2dwsA1 VAL 251 HG23 0.08 0.01 -0.31 -0.04 0.95 0.69 2dwsA1 PHE 252 H -0.16 0.28 0.18 -0.55 8.34 8.09 2dwsA1 PHE 252 HA -0.12 0.38 1.02 -0.75 4.62 5.14 2dwsA1 PHE 252 HB2 -0.10 -0.00 0.07 -0.04 3.15 3.07 2dwsA1 PHE 252 HB3 -0.16 0.01 -0.04 -0.04 3.06 2.83 2dwsA1 PHE 252 HD2 -0.08 0.10 -0.33 -0.04 7.28 6.92 2dwsA1 PHE 252 HE2 0.08 0.09 -0.26 -0.04 7.38 7.26 2dwsA1 PHE 252 HZ 0.11 -0.12 -0.35 -0.04 7.32 6.92 2dwsA1 ASN 253 H -0.03 0.46 0.27 -0.55 8.53 8.69 2dwsA1 ASN 253 HA -0.09 0.16 0.53 -0.75 4.76 4.61 2dwsA1 ASN 253 HB2 -0.09 -0.14 -0.14 -0.04 2.88 2.46 2dwsA1 ASN 253 HB3 -0.04 0.01 0.14 -0.04 2.79 2.86 2dwsA1 ASN 253 HD21 -0.02 0.28 -0.01 -0.04 7.03 7.24 2dwsA1 ASN 253 HD22 -0.03 -0.06 0.06 -0.04 7.74 7.67 2dwsA1 GLY 254 H 0.01 -0.02 -0.62 -0.55 8.43 7.25 2dwsA1 GLY 254 HA2 0.01 -0.09 0.16 -0.51 4.01 3.57 2dwsA1 GLY 254 HA3 -0.03 0.16 0.20 -0.51 4.01 3.84 2dwsA1 ALA 255 H -0.03 0.37 -0.29 -0.55 8.40 7.90 2dwsA1 ALA 255 HA -0.10 0.02 0.45 -0.75 4.34 3.96 2dwsA1 ALA 255 HB3 -0.08 0.05 0.04 -0.04 1.41 1.37 2dwsA1 VAL 256 H -0.09 0.70 0.35 -0.55 8.24 8.66 2dwsA1 VAL 256 HA -0.08 0.07 0.71 -0.75 4.13 4.08 2dwsA1 VAL 256 HB -0.06 -0.01 0.31 -0.04 2.12 2.31 2dwsA1 VAL 256 HG13 -0.05 -0.02 0.00 -0.04 0.97 0.87 2dwsA1 VAL 256 HG23 0.01 0.02 0.08 -0.04 0.95 1.02 2dwsA1 GLY 257 H -0.08 0.22 0.34 -0.55 8.43 8.37 2dwsA1 GLY 257 HA2 -0.10 -0.01 0.37 -0.51 4.01 3.76 2dwsA1 GLY 257 HA3 -0.07 0.04 0.38 -0.51 4.01 3.85 2dwsA1 ALA 258 H -0.05 0.47 -0.38 -0.55 8.40 7.90 2dwsA1 ALA 258 HA -0.04 0.03 0.41 -0.75 4.34 3.99 2dwsA1 ALA 258 HB3 -0.03 0.05 0.10 -0.04 1.41 1.50 2dwsA1 LEU 259 H -0.03 0.08 -0.23 -0.55 8.37 7.64 2dwsA1 LEU 259 HA -0.07 0.41 0.68 -0.75 4.35 4.61 2dwsA1 LEU 259 HB2 -0.01 -0.08 0.16 -0.04 1.64 1.67 2dwsA1 LEU 259 HB3 -0.12 -0.02 0.22 -0.04 1.64 1.68 2dwsA1 LEU 259 HG -0.04 0.02 -0.19 -0.04 1.64 1.39 2dwsA1 LEU 259 HD13 -0.23 -0.03 -0.03 -0.04 0.93 0.59 2dwsA1 LEU 259 HD23 -0.16 0.06 -0.05 -0.04 0.89 0.71 2dwsA1 THR 260 H -0.07 0.61 -0.44 -0.55 8.28 7.83 2dwsA1 THR 260 HA -0.11 0.09 0.71 -0.75 4.39 4.33 2dwsA1 THR 260 HB -0.29 -0.11 0.12 -0.04 4.32 4.00 2dwsA1 THR 260 HG23 -0.65 -0.01 -0.19 -0.04 1.22 0.33 2dwsA1 GLY 261 H 0.10 0.10 0.11 -0.55 8.43 8.20 2dwsA1 GLY 261 HA2 0.05 0.03 0.35 -0.51 4.01 3.93 2dwsA1 GLY 261 HA3 0.02 0.06 0.47 -0.51 4.01 4.05 2dwsA1 GLU 262 H 0.02 0.14 0.25 -0.55 8.60 8.46 2dwsA1 GLU 262 HA 0.03 0.03 0.40 -0.75 4.29 4.00 2dwsA1 GLU 262 HB2 0.02 -0.07 0.15 -0.04 2.09 2.15 2dwsA1 GLU 262 HB3 0.02 0.05 0.14 -0.04 1.99 2.15 2dwsA1 GLU 262 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 2dwsA1 GLU 262 HG3 0.04 0.07 -0.01 -0.04 2.34 2.40 2dwsA1 GLY 263 H 0.01 0.40 -0.23 -0.55 8.43 8.06 2dwsA1 GLY 263 HA2 0.04 0.09 0.59 -0.51 4.01 4.21 2dwsA1 GLY 263 HA3 -0.01 0.31 0.42 -0.51 4.01 4.22 2dwsA1 ALA 264 H 0.02 0.28 -0.79 -0.55 8.40 7.37 2dwsA1 ALA 264 HA -0.01 0.18 0.18 -0.75 4.34 3.93 2dwsA1 ALA 264 HB3 0.08 -0.07 -0.08 -0.04 1.41 1.30 2dwsA1 LEU 265 H -0.10 0.50 0.37 -0.55 8.37 8.59 2dwsA1 LEU 265 HA -0.34 0.12 0.66 -0.75 4.35 4.03 2dwsA1 LEU 265 HB2 -0.15 -0.09 0.13 -0.04 1.64 1.49 2dwsA1 LEU 265 HB3 -0.82 -0.04 0.06 -0.04 1.64 0.80 2dwsA1 LEU 265 HG -0.27 0.12 0.18 -0.04 1.64 1.64 2dwsA1 LEU 265 HD13 -0.28 -0.04 -0.07 -0.04 0.93 0.50 2dwsA1 LEU 265 HD23 -0.81 0.03 0.01 -0.04 0.89 0.08 2dwsA1 LYS 266 H 0.07 0.20 0.19 -0.55 8.42 8.33 2dwsA1 LYS 266 HA 0.03 0.26 1.08 -0.75 4.32 4.93 2dwsA1 LYS 266 HB2 0.16 -0.04 0.08 -0.04 1.87 2.03 2dwsA1 LYS 266 HB3 0.07 -0.02 0.04 -0.04 1.79 1.85 2dwsA1 LYS 266 HG2 0.06 0.04 -0.21 -0.04 1.46 1.30 2dwsA1 LYS 266 HG3 0.10 0.13 -0.14 -0.04 1.46 1.51 2dwsA1 LYS 266 HD2 0.10 -0.04 -0.02 -0.04 1.69 1.69 2dwsA1 LYS 266 HD3 0.06 -0.06 -0.03 -0.04 1.68 1.62 2dwsA1 LYS 266 HE2 0.06 -0.08 -0.02 -0.04 2.99 2.91 2dwsA1 LYS 266 HE3 0.06 0.05 -0.05 -0.04 2.99 3.01 2dwsA1 ALA 267 H -0.04 0.67 0.37 -0.55 8.40 8.85 2dwsA1 ALA 267 HA 0.03 0.11 0.41 -0.75 4.34 4.13 2dwsA1 ALA 267 HB3 -0.21 0.01 -0.08 -0.04 1.41 1.09 2dwsA1 LYS 268 H 0.00 0.21 0.17 -0.55 8.42 8.25 2dwsA1 LYS 268 HA -0.01 0.12 0.79 -0.75 4.32 4.47 2dwsA1 LYS 268 HB2 0.03 0.05 0.06 -0.04 1.87 1.97 2dwsA1 LYS 268 HB3 0.02 -0.02 -0.07 -0.04 1.79 1.68 2dwsA1 LYS 268 HG2 0.03 -0.11 -0.02 -0.04 1.46 1.31 2dwsA1 LYS 268 HG3 0.03 0.28 -0.26 -0.04 1.46 1.48 2dwsA1 LYS 268 HD2 0.03 -0.01 -0.06 -0.04 1.69 1.61 2dwsA1 LYS 268 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.58 2dwsA1 LYS 268 HE2 0.02 0.06 -0.06 -0.04 2.99 2.97 2dwsA1 LYS 268 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 2dwsA1 VAL 269 H 0.06 0.69 0.18 -0.55 8.24 8.62 2dwsA1 VAL 269 HA 0.14 -0.01 0.12 -0.75 4.13 3.62 2dwsA1 VAL 269 HB 0.06 -0.11 0.12 -0.04 2.12 2.16 2dwsA1 VAL 269 HG13 0.04 0.02 -0.15 -0.04 0.97 0.84 2dwsA1 VAL 269 HG23 0.11 0.06 -0.39 -0.04 0.95 0.69 2dwsA1 GLY 270 H 0.07 0.70 0.25 -0.55 8.43 8.91 2dwsA1 GLY 270 HA2 0.01 0.00 0.36 -0.51 4.01 3.87 2dwsA1 GLY 270 HA3 0.02 0.10 0.68 -0.51 4.01 4.31 2dwsA1 ASP 271 H 0.09 0.64 -0.13 -0.55 8.40 8.45 2dwsA1 ASP 271 HA 0.05 0.03 0.55 -0.75 4.63 4.50 2dwsA1 ASP 271 HB2 0.15 0.07 0.21 -0.04 2.71 3.10 2dwsA1 ASP 271 HB3 0.11 -0.00 -0.06 -0.04 2.70 2.70 2dwsA1 ASN 272 H 0.04 0.15 0.27 -0.55 8.53 8.44 2dwsA1 ASN 272 HA 0.01 0.16 0.82 -0.75 4.76 4.99 2dwsA1 ASN 272 HB2 0.05 -0.09 0.35 -0.04 2.88 3.15 2dwsA1 ASN 272 HB3 0.06 0.00 0.00 -0.04 2.79 2.81 2dwsA1 ASN 272 HD21 0.00 -0.04 0.04 -0.04 7.03 6.99 2dwsA1 ASN 272 HD22 0.02 0.32 0.15 -0.04 7.74 8.19 2dwsA1 VAL 273 H 0.06 0.78 0.32 -0.55 8.24 8.85 2dwsA1 VAL 273 HA -0.07 0.22 0.99 -0.75 4.13 4.52 2dwsA1 VAL 273 HB 0.08 -0.02 0.11 -0.04 2.12 2.24 2dwsA1 VAL 273 HG13 -0.57 0.00 -0.26 -0.04 0.97 0.11 2dwsA1 VAL 273 HG23 0.24 0.01 -0.19 -0.04 0.95 0.96 2dwsA1 LEU 274 H -0.25 0.66 0.40 -0.55 8.37 8.64 2dwsA1 LEU 274 HA -0.02 0.16 0.86 -0.75 4.35 4.59 2dwsA1 LEU 274 HB2 -0.42 -0.04 0.05 -0.04 1.64 1.19 2dwsA1 LEU 274 HB3 -0.59 -0.03 0.23 -0.04 1.64 1.21 2dwsA1 LEU 274 HG -0.09 0.02 -0.37 -0.04 1.64 1.15 2dwsA1 LEU 274 HD13 0.07 0.00 -0.23 -0.04 0.93 0.73 2dwsA1 LEU 274 HD23 -0.49 -0.00 -0.12 -0.04 0.89 0.24 2dwsA1 PHE 275 H 0.27 0.81 0.32 -0.55 8.34 9.19 2dwsA1 PHE 275 HA 0.06 0.25 0.93 -0.75 4.62 5.11 2dwsA1 PHE 275 HB2 0.35 -0.05 0.16 -0.04 3.15 3.56 2dwsA1 PHE 275 HB3 0.09 0.01 -0.06 -0.04 3.06 3.06 2dwsA1 PHE 275 HD2 0.01 0.06 -0.08 -0.04 7.28 7.24 2dwsA1 PHE 275 HE2 0.12 0.00 -0.12 -0.04 7.38 7.34 2dwsA1 PHE 275 HZ 0.48 -0.01 -0.17 -0.04 7.32 7.58 2dwsA1 VAL 276 H 0.12 0.69 0.32 -0.55 8.24 8.83 2dwsA1 VAL 276 HA 0.19 0.20 0.91 -0.75 4.13 4.67 2dwsA1 VAL 276 HB 0.10 0.01 0.11 -0.04 2.12 2.29 2dwsA1 VAL 276 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.74 2dwsA1 VAL 276 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 2dwsA1 HIS 277 H 0.28 0.65 0.25 -0.55 8.41 9.04 2dwsA1 HIS 277 HA 0.12 0.44 1.01 -0.75 4.63 5.44 2dwsA1 HIS 277 HB2 0.28 -0.04 -0.33 -0.04 3.26 3.13 2dwsA1 HIS 277 HB3 0.25 -0.08 -0.01 -0.04 3.20 3.32 2dwsA1 HIS 277 HD2 0.09 0.17 -0.44 -0.04 6.97 6.75 2dwsA1 HIS 277 HE1 0.18 -0.06 -0.24 -0.04 7.75 7.59 2dwsA1 SER 278 H 0.23 0.44 0.33 -0.55 8.46 8.91 2dwsA1 SER 278 HA 0.16 0.26 1.15 -0.75 4.49 5.30 2dwsA1 SER 278 HB2 0.09 0.02 -0.08 -0.04 3.95 3.94 2dwsA1 SER 278 HB3 0.17 -0.05 -0.16 -0.04 3.93 3.85 2dwsA1 GLN 279 H 0.07 0.64 0.16 -0.55 8.47 8.80 2dwsA1 GLN 279 HA 0.06 0.36 0.60 -0.75 4.36 4.63 2dwsA1 GLN 279 HB2 0.07 -0.06 -0.23 -0.04 2.15 1.88 2dwsA1 GLN 279 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 2dwsA1 GLN 279 HG2 0.11 0.00 -0.03 -0.04 2.40 2.44 2dwsA1 GLN 279 HG3 0.02 0.04 -0.20 -0.04 2.39 2.21 2dwsA1 GLN 279 HE21 -0.03 -0.11 -0.08 -0.04 6.97 6.71 2dwsA1 GLN 279 HE22 -0.02 0.03 -0.24 -0.04 7.69 7.42 2dwsA1 PRO 280 HA -0.01 0.05 0.49 -0.51 4.44 4.46 2dwsA1 PRO 280 HB2 -0.11 0.05 0.04 -0.04 2.28 2.22 2dwsA1 PRO 280 HB3 -0.04 0.04 0.06 -0.04 2.02 2.05 2dwsA1 PRO 280 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.96 2dwsA1 PRO 280 HG3 0.00 0.09 0.00 -0.04 2.03 2.09 2dwsA1 PRO 280 HD2 0.00 0.20 0.27 -0.04 3.68 4.11 2dwsA1 PRO 280 HD3 0.02 0.16 0.06 -0.04 3.65 3.84 2dwsA1 ASN 281 H -0.01 0.01 -0.20 -0.55 8.53 7.79 2dwsA1 ASN 281 HA -0.01 0.25 0.94 -0.75 4.76 5.18 2dwsA1 ASN 281 HB2 0.00 0.01 -0.22 -0.04 2.88 2.63 2dwsA1 ASN 281 HB3 0.03 -0.01 -0.08 -0.04 2.79 2.69 2dwsA1 ASN 281 HD21 0.03 -0.00 -0.04 -0.04 7.03 6.97 2dwsA1 ASN 281 HD22 0.14 -0.00 -0.14 -0.04 7.74 7.70 2dwsA1 ARG 282 H -0.00 0.11 0.07 -0.55 8.46 8.09 2dwsA1 ARG 282 HA 0.01 0.14 0.78 -0.75 4.34 4.52 2dwsA1 ARG 282 HB2 0.05 0.05 -0.31 -0.04 1.90 1.66 2dwsA1 ARG 282 HB3 0.00 -0.04 -0.06 -0.04 1.80 1.67 2dwsA1 ARG 282 HG2 0.01 0.14 -0.03 -0.04 1.67 1.75 2dwsA1 ARG 282 HG3 0.04 -0.00 0.10 -0.04 1.67 1.77 2dwsA1 ARG 282 HD2 0.11 0.03 -0.05 -0.04 3.22 3.26 2dwsA1 ARG 282 HD3 0.00 -0.06 -0.06 -0.04 3.22 3.07 2dwsA1 ASP 283 H -0.01 0.12 0.16 -0.55 8.40 8.12 2dwsA1 ASP 283 HA -0.25 0.22 0.49 -0.75 4.63 4.34 2dwsA1 ASP 283 HB2 0.04 -0.03 0.05 -0.04 2.71 2.73 2dwsA1 ASP 283 HB3 -0.48 0.09 0.06 -0.04 2.70 2.33 2dwsA1 SER 284 H -0.42 0.64 0.36 -0.55 8.46 8.49 2dwsA1 SER 284 HA -0.07 0.10 0.56 -0.75 4.49 4.34 2dwsA1 SER 284 HB2 0.01 0.11 -0.10 -0.04 3.95 3.94 2dwsA1 SER 284 HB3 -0.19 0.02 -0.04 -0.04 3.93 3.68 2dwsA1 ARG 285 H -0.07 0.06 0.00 -0.55 8.46 7.90 2dwsA1 ARG 285 HA -0.08 0.44 1.02 -0.75 4.34 4.96 2dwsA1 ARG 285 HB2 0.00 0.10 0.06 -0.04 1.90 2.02 2dwsA1 ARG 285 HB3 0.19 0.04 -0.14 -0.04 1.80 1.85 2dwsA1 ARG 285 HG2 -0.00 -0.13 0.02 -0.04 1.67 1.52 2dwsA1 ARG 285 HG3 0.01 -0.08 -0.01 -0.04 1.67 1.55 2dwsA1 ARG 285 HD2 0.03 -0.07 -0.26 -0.04 3.22 2.88 2dwsA1 ARG 285 HD3 0.02 0.09 -0.17 -0.04 3.22 3.12 2dwsA1 PRO 286 HA -0.46 0.37 0.54 -0.51 4.44 4.39 2dwsA1 PRO 286 HB2 -1.39 -0.01 -0.22 -0.04 2.28 0.63 2dwsA1 PRO 286 HB3 -0.44 0.06 -0.10 -0.04 2.02 1.49 2dwsA1 PRO 286 HG2 -0.82 -0.01 -0.20 -0.04 2.03 0.95 2dwsA1 PRO 286 HG3 -0.79 0.08 -0.17 -0.04 2.03 1.11 2dwsA1 PRO 286 HD2 -0.43 0.19 -0.30 -0.04 3.68 3.10 2dwsA1 PRO 286 HD3 -0.41 0.02 -0.41 -0.04 3.65 2.81 2dwsA1 HIS 287 H -0.70 0.43 0.28 -0.55 8.41 7.88 2dwsA1 HIS 287 HA -0.69 0.20 0.73 -0.75 4.63 4.13 2dwsA1 HIS 287 HB2 -0.21 0.00 -0.12 -0.04 3.26 2.89 2dwsA1 HIS 287 HB3 -0.13 0.00 0.01 -0.04 3.20 3.04 2dwsA1 HIS 287 HD2 0.10 -0.06 -0.15 -0.04 6.97 6.81 2dwsA1 HIS 287 HE1 -0.09 -0.00 0.00 -0.04 7.75 7.62 2dwsA1 LEU 288 H -0.38 0.28 -0.03 -0.55 8.37 7.69 2dwsA1 LEU 288 HA -0.25 0.23 0.93 -0.75 4.35 4.51 2dwsA1 LEU 288 HB2 -0.13 -0.01 -0.09 -0.04 1.64 1.36 2dwsA1 LEU 288 HB3 -0.22 -0.03 -0.05 -0.04 1.64 1.30 2dwsA1 LEU 288 HG -0.02 0.02 -0.31 -0.04 1.64 1.29 2dwsA1 LEU 288 HD13 0.10 0.04 -0.20 -0.04 0.93 0.83 2dwsA1 LEU 288 HD23 -0.43 -0.02 -0.11 -0.04 0.89 0.29 2dwsA1 ILE 289 H -0.17 0.78 0.23 -0.55 8.25 8.54 2dwsA1 ILE 289 HA -0.38 0.03 0.37 -0.75 4.18 3.44 2dwsA1 ILE 289 HB -0.02 -0.19 0.24 -0.04 1.89 1.88 2dwsA1 ILE 289 HG12 0.16 -0.01 -0.06 -0.04 1.49 1.54 2dwsA1 ILE 289 HG13 -0.04 0.15 -0.00 -0.04 1.21 1.28 2dwsA1 ILE 289 HG23 0.03 0.01 -0.06 -0.04 0.93 0.86 2dwsA1 ILE 289 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 2dwsA1 GLY 290 H -0.09 0.17 0.25 -0.55 8.43 8.21 2dwsA1 GLY 290 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 2dwsA1 GLY 290 HA3 -0.07 0.14 0.63 -0.51 4.01 4.19 2dwsA1 GLY 291 H -0.17 0.46 -0.29 -0.55 8.43 7.88 2dwsA1 GLY 291 HA2 -0.06 0.12 0.70 -0.51 4.01 4.26 2dwsA1 GLY 291 HA3 -0.52 -0.05 0.23 -0.51 4.01 3.16 2dwsA1 HIS 292 H -1.16 0.25 0.18 -0.55 8.41 7.13 2dwsA1 HIS 292 HA 0.01 0.28 0.69 -0.75 4.63 4.85 2dwsA1 HIS 292 HB2 0.05 -0.11 -0.19 -0.04 3.26 2.97 2dwsA1 HIS 292 HB3 0.01 0.01 -0.18 -0.04 3.20 3.00 2dwsA1 HIS 292 HD2 0.05 0.04 -0.24 -0.04 6.97 6.78 2dwsA1 HIS 292 HE1 0.06 -0.02 -0.13 -0.04 7.75 7.62 2dwsA1 GLY 293 H 0.13 0.71 0.08 -0.55 8.43 8.80 2dwsA1 GLY 293 HA2 -0.28 0.16 0.70 -0.51 4.01 4.08 2dwsA1 GLY 293 HA3 -0.70 -0.02 0.19 -0.51 4.01 2.97 2dwsA1 ASP 294 H 0.07 0.48 0.22 -0.55 8.40 8.63 2dwsA1 ASP 294 HA -0.01 -0.03 0.47 -0.75 4.63 4.30 2dwsA1 ASP 294 HB2 0.02 0.15 0.12 -0.04 2.71 2.96 2dwsA1 ASP 294 HB3 -0.03 -0.01 -0.02 -0.04 2.70 2.61 2dwsA1 LEU 295 H -0.14 0.38 0.12 -0.55 8.37 8.18 2dwsA1 LEU 295 HA -0.36 0.33 0.75 -0.75 4.35 4.31 2dwsA1 LEU 295 HB2 -0.16 -0.09 0.09 -0.04 1.64 1.43 2dwsA1 LEU 295 HB3 -0.71 0.05 -0.04 -0.04 1.64 0.90 2dwsA1 LEU 295 HG -0.08 -0.02 -0.29 -0.04 1.64 1.20 2dwsA1 LEU 295 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 2dwsA1 LEU 295 HD23 -0.15 0.03 0.02 -0.04 0.89 0.76 2dwsA1 VAL 296 H -0.51 0.73 0.23 -0.55 8.24 8.14 2dwsA1 VAL 296 HA -0.35 0.23 1.21 -0.75 4.13 4.47 2dwsA1 VAL 296 HB -0.34 -0.04 0.07 -0.04 2.12 1.77 2dwsA1 VAL 296 HG13 -0.59 -0.02 -0.16 -0.04 0.97 0.16 2dwsA1 VAL 296 HG23 -0.77 0.02 -0.29 -0.04 0.95 -0.13 2dwsA1 TRP 297 H 0.30 0.74 0.25 -0.55 7.97 8.73 2dwsA1 TRP 297 HA -0.02 0.20 0.90 -0.75 4.62 4.95 2dwsA1 TRP 297 HB2 -0.00 0.01 0.20 -0.04 3.23 3.39 2dwsA1 TRP 297 HB3 -0.07 -0.16 0.03 -0.04 3.23 2.98 2dwsA1 TRP 297 HD1 0.04 0.13 -0.17 -0.04 7.22 7.17 2dwsA1 TRP 297 HE1 0.12 0.31 -0.04 -0.04 10.20 10.55 2dwsA1 TRP 297 HE3 0.09 0.07 -0.20 -0.04 7.59 7.52 2dwsA1 TRP 297 HZ2 0.06 0.37 -0.00 -0.04 7.44 7.83 2dwsA1 TRP 297 HZ3 0.03 -0.05 -0.21 -0.04 7.13 6.86 2dwsA1 TRP 297 HH2 0.01 -0.04 -0.18 -0.04 7.19 6.94 2dwsA1 GLU 298 H 0.06 0.23 0.01 -0.55 8.60 8.35 2dwsA1 GLU 298 HA 0.19 0.04 0.18 -0.75 4.29 3.95 2dwsA1 GLU 298 HB2 0.27 0.14 0.16 -0.04 2.09 2.62 2dwsA1 GLU 298 HB3 0.19 -0.06 0.09 -0.04 1.99 2.17 2dwsA1 GLU 298 HG2 0.10 -0.04 0.11 -0.04 2.34 2.47 2dwsA1 GLU 298 HG3 0.15 0.09 -0.07 -0.04 2.34 2.47 2dwsA1 THR 299 H 0.10 0.01 -0.09 -0.55 8.28 7.75 2dwsA1 THR 299 HA 0.04 0.19 0.76 -0.75 4.39 4.62 2dwsA1 THR 299 HB 0.01 0.06 0.15 -0.04 4.32 4.51 2dwsA1 THR 299 HG23 0.07 -0.01 0.03 -0.04 1.22 1.27 2dwsA1 GLY 300 H 0.08 0.03 -0.38 -0.55 8.43 7.61 2dwsA1 GLY 300 HA2 -0.13 -0.07 0.32 -0.51 4.01 3.62 2dwsA1 GLY 300 HA3 -0.22 0.55 0.30 -0.51 4.01 4.13 2dwsA1 LYS 301 H -0.10 0.03 -0.13 -0.55 8.42 7.67 2dwsA1 LYS 301 HA -0.63 0.19 1.10 -0.75 4.32 4.23 2dwsA1 LYS 301 HB2 -0.06 -0.10 0.10 -0.04 1.87 1.76 2dwsA1 LYS 301 HB3 -0.13 0.09 0.09 -0.04 1.79 1.79 2dwsA1 LYS 301 HG2 -0.21 0.17 -0.13 -0.04 1.46 1.25 2dwsA1 LYS 301 HG3 -0.11 -0.04 -0.02 -0.04 1.46 1.24 2dwsA1 LYS 301 HD2 -0.57 -0.01 -0.11 -0.04 1.69 0.96 2dwsA1 LYS 301 HD3 -0.79 0.07 -0.18 -0.04 1.68 0.74 2dwsA1 LYS 301 HE2 -0.26 -0.08 0.02 -0.04 2.99 2.63 2dwsA1 LYS 301 HE3 -1.41 -0.06 -0.06 -0.04 2.99 1.42 2dwsA1 PHE 302 H -0.53 0.29 -0.04 -0.55 8.34 7.51 2dwsA1 PHE 302 HA -0.83 0.09 -0.06 -0.75 4.62 3.07 2dwsA1 PHE 302 HB2 -0.47 -0.01 -0.02 -0.04 3.15 2.61 2dwsA1 PHE 302 HB3 -0.52 0.02 0.04 -0.04 3.06 2.56 2dwsA1 PHE 302 HD2 -1.25 0.07 -0.07 -0.04 7.28 5.99 2dwsA1 PHE 302 HE2 -0.45 -0.01 -0.25 -0.04 7.38 6.63 2dwsA1 PHE 302 HZ -0.29 -0.00 -0.16 -0.04 7.32 6.83 2dwsA1 HIS 303 H -0.03 0.07 -0.19 -0.55 8.41 7.71 2dwsA1 HIS 303 HA 0.15 0.17 0.70 -0.75 4.63 4.89 2dwsA1 HIS 303 HB2 0.08 -0.01 0.06 -0.04 3.26 3.35 2dwsA1 HIS 303 HB3 0.08 0.01 0.11 -0.04 3.20 3.36 2dwsA1 HIS 303 HD2 0.07 -0.03 0.07 -0.04 6.97 7.04 2dwsA1 HIS 303 HE1 0.06 -0.01 -0.00 -0.04 7.75 7.75 2dwsA1 ASN 304 H 0.21 0.39 -0.10 -0.55 8.53 8.49 2dwsA1 ASN 304 HA 0.16 0.05 0.73 -0.75 4.76 4.95 2dwsA1 ASN 304 HB2 0.24 0.05 0.07 -0.04 2.88 3.20 2dwsA1 ASN 304 HB3 0.13 0.01 0.02 -0.04 2.79 2.91 2dwsA1 ASN 304 HD21 0.06 -0.01 0.00 -0.04 7.03 7.04 2dwsA1 ASN 304 HD22 0.08 -0.01 0.07 -0.04 7.74 7.84 2dwsA1 ALA 305 H 0.11 0.04 0.14 -0.55 8.40 8.14 2dwsA1 ALA 305 HA 0.14 0.14 0.23 -0.75 4.34 4.10 2dwsA1 ALA 305 HB3 0.06 -0.01 0.13 -0.04 1.41 1.55 2dwsA1 PRO 306 HA -0.56 0.16 0.77 -0.51 4.44 4.30 2dwsA1 PRO 306 HB2 -0.92 -0.08 -0.04 -0.04 2.28 1.19 2dwsA1 PRO 306 HB3 -2.58 0.00 -0.17 -0.04 2.02 -0.77 2dwsA1 PRO 306 HG2 -0.31 -0.13 0.07 -0.04 2.03 1.62 2dwsA1 PRO 306 HG3 -0.59 0.08 0.01 -0.04 2.03 1.50 2dwsA1 PRO 306 HD2 0.01 -0.04 0.04 -0.04 3.68 3.66 2dwsA1 PRO 306 HD3 0.14 0.38 0.07 -0.04 3.65 4.19 2dwsA1 GLU 307 H -0.29 0.38 0.35 -0.55 8.60 8.49 2dwsA1 GLU 307 HA -0.19 0.16 0.88 -0.75 4.29 4.38 2dwsA1 GLU 307 HB2 -0.15 -0.04 0.17 -0.04 2.09 2.03 2dwsA1 GLU 307 HB3 -0.12 0.06 0.08 -0.04 1.99 1.98 2dwsA1 GLU 307 HG2 -0.09 0.04 0.08 -0.04 2.34 2.33 2dwsA1 GLU 307 HG3 -0.08 0.01 0.07 -0.04 2.34 2.30 2dwsA1 ARG 308 H -0.18 0.18 0.21 -0.55 8.46 8.11 2dwsA1 ARG 308 HA -0.22 0.38 0.92 -0.75 4.34 4.66 2dwsA1 ARG 308 HB2 -0.22 -0.05 0.10 -0.04 1.90 1.68 2dwsA1 ARG 308 HB3 -0.19 0.01 0.08 -0.04 1.80 1.66 2dwsA1 ARG 308 HG2 -0.48 -0.04 0.04 -0.04 1.67 1.14 2dwsA1 ARG 308 HG3 -0.34 0.19 0.06 -0.04 1.67 1.53 2dwsA1 ARG 308 HD2 -0.94 -0.07 -0.03 -0.04 3.22 2.14 2dwsA1 ARG 308 HD3 -0.38 -0.15 -0.29 -0.04 3.22 2.36 2dwsA1 ASP 309 H -0.10 0.34 0.30 -0.55 8.40 8.39 2dwsA1 ASP 309 HA -0.05 0.00 0.27 -0.75 4.63 4.09 2dwsA1 ASP 309 HB2 -0.07 0.17 -0.13 -0.04 2.71 2.64 2dwsA1 ASP 309 HB3 -0.08 -0.02 0.17 -0.04 2.70 2.73 2dwsA1 LEU 310 H -0.04 0.32 -0.16 -0.55 8.37 7.95 2dwsA1 LEU 310 HA 0.09 0.09 0.35 -0.75 4.35 4.12 2dwsA1 LEU 310 HB2 0.02 -0.09 -0.08 -0.04 1.64 1.44 2dwsA1 LEU 310 HB3 0.29 0.07 -0.19 -0.04 1.64 1.77 2dwsA1 LEU 310 HG -0.11 0.01 -0.30 -0.04 1.64 1.20 2dwsA1 LEU 310 HD13 0.03 0.00 -0.06 -0.04 0.93 0.86 2dwsA1 LEU 310 HD23 0.00 0.03 -0.12 -0.04 0.89 0.77 2dwsA1 GLU 311 H 0.15 0.13 0.22 -0.55 8.60 8.55 2dwsA1 GLU 311 HA 0.19 0.19 0.83 -0.75 4.29 4.75 2dwsA1 GLU 311 HB2 0.07 0.01 0.10 -0.04 2.09 2.23 2dwsA1 GLU 311 HB3 0.12 0.04 0.15 -0.04 1.99 2.26 2dwsA1 GLU 311 HG2 0.04 -0.06 0.20 -0.04 2.34 2.48 2dwsA1 GLU 311 HG3 -0.07 0.03 -0.01 -0.04 2.34 2.26 2dwsA1 THR 312 H 0.16 0.15 0.12 -0.55 8.28 8.16 2dwsA1 THR 312 HA -0.18 0.33 0.82 -0.75 4.39 4.60 2dwsA1 THR 312 HB -0.09 -0.08 0.01 -0.04 4.32 4.12 2dwsA1 THR 312 HG23 -0.17 0.06 -0.19 -0.04 1.22 0.88 2dwsA1 TRP 313 H -0.58 0.57 0.11 -0.55 7.97 7.53 2dwsA1 TRP 313 HA 0.04 0.21 0.90 -0.75 4.62 5.01 2dwsA1 TRP 313 HB2 0.04 -0.12 0.11 -0.04 3.23 3.22 2dwsA1 TRP 313 HB3 0.02 0.00 -0.11 -0.04 3.23 3.10 2dwsA1 TRP 313 HD1 0.02 0.03 -0.24 -0.04 7.22 6.99 2dwsA1 TRP 313 HE1 0.13 0.04 -0.26 -0.04 10.20 10.07 2dwsA1 TRP 313 HE3 -0.00 -0.12 -0.59 -0.04 7.59 6.83 2dwsA1 TRP 313 HZ2 0.10 0.03 -0.24 -0.04 7.44 7.29 2dwsA1 TRP 313 HZ3 -0.07 0.10 -0.40 -0.04 7.13 6.72 2dwsA1 TRP 313 HH2 -0.16 0.02 -0.34 -0.04 7.19 6.67 2dwsA1 PHE 314 H 0.39 0.16 0.11 -0.55 8.34 8.45 2dwsA1 PHE 314 HA -0.05 0.32 1.10 -0.75 4.62 5.24 2dwsA1 PHE 314 HB2 0.02 -0.02 -0.20 -0.04 3.15 2.92 2dwsA1 PHE 314 HB3 0.05 -0.05 0.04 -0.04 3.06 3.06 2dwsA1 PHE 314 HD2 -0.01 -0.01 -0.11 -0.04 7.28 7.11 2dwsA1 PHE 314 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 2dwsA1 PHE 314 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.19 2dwsA1 ILE 315 H -0.41 0.57 0.19 -0.55 8.25 8.05 2dwsA1 ILE 315 HA -0.11 0.26 0.84 -0.75 4.18 4.42 2dwsA1 ILE 315 HB -0.30 -0.13 0.07 -0.04 1.89 1.49 2dwsA1 ILE 315 HG12 -0.31 -0.09 -0.23 -0.04 1.49 0.81 2dwsA1 ILE 315 HG13 -0.63 0.01 -0.19 -0.04 1.21 0.37 2dwsA1 ILE 315 HG23 -0.05 0.04 -0.26 -0.04 0.93 0.62 2dwsA1 ILE 315 HD13 0.13 0.03 -0.13 -0.04 0.88 0.88 2dwsA1 ARG 316 H -0.12 0.21 0.01 -0.55 8.46 8.00 2dwsA1 ARG 316 HA -0.30 -0.04 0.46 -0.75 4.34 3.71 2dwsA1 ARG 316 HB2 -0.00 0.03 -0.04 -0.04 1.90 1.85 2dwsA1 ARG 316 HB3 0.02 0.09 -0.07 -0.04 1.80 1.80 2dwsA1 ARG 316 HG2 0.18 -0.01 -0.04 -0.04 1.67 1.76 2dwsA1 ARG 316 HG3 0.09 -0.06 -0.12 -0.04 1.67 1.55 2dwsA1 ARG 316 HD2 0.06 0.04 0.00 -0.04 3.22 3.28 2dwsA1 ARG 316 HD3 0.07 0.03 -0.02 -0.04 3.22 3.25 2dwsA1 GLY 317 H -0.08 -0.02 -0.08 -0.55 8.43 7.70 2dwsA1 GLY 317 HA2 -0.03 0.19 0.22 -0.51 4.01 3.88 2dwsA1 GLY 317 HA3 -0.01 -0.07 -0.18 -0.51 4.01 3.23 2dwsA1 GLY 318 H 0.02 0.24 0.15 -0.55 8.43 8.29 2dwsA1 GLY 318 HA2 0.12 0.05 0.32 -0.51 4.01 3.99 2dwsA1 GLY 318 HA3 0.10 0.07 0.63 -0.51 4.01 4.30 2dwsA1 SER 319 H 0.04 0.44 0.19 -0.55 8.46 8.58 2dwsA1 SER 319 HA 0.12 0.02 0.71 -0.75 4.49 4.59 2dwsA1 SER 319 HB2 0.01 0.07 0.11 -0.04 3.95 4.11 2dwsA1 SER 319 HB3 0.05 0.02 -0.35 -0.04 3.93 3.61 2dwsA1 ALA 320 H -0.03 0.27 0.15 -0.55 8.40 8.24 2dwsA1 ALA 320 HA 0.06 0.28 0.90 -0.75 4.34 4.83 2dwsA1 ALA 320 HB3 -0.03 -0.01 -0.27 -0.04 1.41 1.06 2dwsA1 GLY 321 H 0.12 0.51 0.28 -0.55 8.43 8.79 2dwsA1 GLY 321 HA2 0.04 0.12 0.68 -0.51 4.01 4.33 2dwsA1 GLY 321 HA3 0.15 0.07 0.37 -0.51 4.01 4.09 2dwsA1 ALA 322 H 0.22 0.46 0.22 -0.55 8.40 8.75 2dwsA1 ALA 322 HA 0.27 0.39 0.93 -0.75 4.34 5.17 2dwsA1 ALA 322 HB3 0.26 -0.01 -0.11 -0.04 1.41 1.51 2dwsA1 ALA 323 H 0.30 0.57 0.28 -0.55 8.40 9.01 2dwsA1 ALA 323 HA -0.04 0.23 1.00 -0.75 4.34 4.77 2dwsA1 ALA 323 HB3 -0.45 -0.01 -0.06 -0.04 1.41 0.85 2dwsA1 LEU 324 H 0.03 0.66 0.35 -0.55 8.37 8.86 2dwsA1 LEU 324 HA 0.16 0.36 0.97 -0.75 4.35 5.08 2dwsA1 LEU 324 HB2 0.22 0.03 0.09 -0.04 1.64 1.94 2dwsA1 LEU 324 HB3 0.08 -0.10 -0.02 -0.04 1.64 1.56 2dwsA1 LEU 324 HG 0.12 -0.00 -0.23 -0.04 1.64 1.49 2dwsA1 LEU 324 HD13 0.14 0.00 -0.35 -0.04 0.93 0.67 2dwsA1 LEU 324 HD23 0.33 -0.00 -0.19 -0.04 0.89 0.99 2dwsA1 TYR 325 H 0.20 0.67 0.35 -0.55 8.29 8.96 2dwsA1 TYR 325 HA -0.05 0.01 0.84 -0.75 4.56 4.60 2dwsA1 TYR 325 HB2 0.01 0.11 0.02 -0.04 3.06 3.16 2dwsA1 TYR 325 HB3 -0.09 -0.00 0.05 -0.04 2.98 2.90 2dwsA1 TYR 325 HD2 -0.89 -0.07 -0.08 -0.04 7.15 6.06 2dwsA1 TYR 325 HE2 -0.24 -0.00 -0.06 -0.04 6.85 6.51 2dwsA1 LYS 326 H -0.51 0.17 0.12 -0.55 8.42 7.64 2dwsA1 LYS 326 HA -0.18 0.38 1.04 -0.75 4.32 4.80 2dwsA1 LYS 326 HB2 -0.12 -0.06 0.01 -0.04 1.87 1.66 2dwsA1 LYS 326 HB3 -0.25 -0.04 0.12 -0.04 1.79 1.58 2dwsA1 LYS 326 HG2 -0.11 0.08 -0.31 -0.04 1.46 1.08 2dwsA1 LYS 326 HG3 -0.05 0.12 -0.32 -0.04 1.46 1.16 2dwsA1 LYS 326 HD2 -0.06 -0.05 -0.03 -0.04 1.69 1.50 2dwsA1 LYS 326 HD3 -0.08 -0.04 -0.06 -0.04 1.68 1.46 2dwsA1 LYS 326 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.86 2dwsA1 LYS 326 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 2dwsA1 PHE 327 H 0.03 0.54 0.16 -0.55 8.34 8.51 2dwsA1 PHE 327 HA -0.29 0.04 0.43 -0.75 4.62 4.05 2dwsA1 PHE 327 HB2 -0.03 0.07 -0.00 -0.04 3.15 3.15 2dwsA1 PHE 327 HB3 0.01 0.05 -0.21 -0.04 3.06 2.87 2dwsA1 PHE 327 HD2 -0.13 0.08 -0.06 -0.04 7.28 7.13 2dwsA1 PHE 327 HE2 -0.53 0.02 -0.17 -0.04 7.38 6.66 2dwsA1 PHE 327 HZ 0.23 -0.01 -0.19 -0.04 7.32 7.32 2dwsA1 LEU 328 H 0.19 0.04 0.23 -0.55 8.37 8.29 2dwsA1 LEU 328 HA 0.01 0.15 0.85 -0.75 4.35 4.60 2dwsA1 LEU 328 HB2 0.07 0.02 0.07 -0.04 1.64 1.77 2dwsA1 LEU 328 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.60 2dwsA1 LEU 328 HG -0.18 0.21 -0.09 -0.04 1.64 1.54 2dwsA1 LEU 328 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2dwsA1 LEU 328 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 2dwsA1 GLN 329 H 0.31 0.01 0.16 -0.55 8.47 8.40 2dwsA1 GLN 329 HA -0.01 0.23 0.94 -0.75 4.36 4.76 2dwsA1 GLN 329 HB2 0.24 0.01 0.05 -0.04 2.15 2.41 2dwsA1 GLN 329 HB3 -0.02 0.13 0.03 -0.04 2.02 2.12 2dwsA1 GLN 329 HG2 -0.14 -0.11 -0.29 -0.04 2.40 1.82 2dwsA1 GLN 329 HG3 -0.21 0.05 -0.02 -0.04 2.39 2.16 2dwsA1 GLN 329 HE21 -1.65 0.19 0.12 -0.04 6.97 5.59 2dwsA1 GLN 329 HE22 -0.73 0.01 -0.03 -0.04 7.69 6.90 2dwsA1 PRO 330 HA 0.23 0.10 0.38 -0.51 4.44 4.64 2dwsA1 PRO 330 HB2 0.18 0.06 -0.07 -0.04 2.28 2.41 2dwsA1 PRO 330 HB3 0.16 -0.11 -0.51 -0.04 2.02 1.52 2dwsA1 PRO 330 HG2 0.47 -0.00 -0.17 -0.04 2.03 2.28 2dwsA1 PRO 330 HG3 0.28 -0.02 -0.49 -0.04 2.03 1.76 2dwsA1 PRO 330 HD2 0.23 -0.03 0.07 -0.04 3.68 3.91 2dwsA1 PRO 330 HD3 0.15 0.33 -0.35 -0.04 3.65 3.74 2dwsA1 GLY 331 H 0.18 0.72 0.32 -0.55 8.43 9.10 2dwsA1 GLY 331 HA2 0.09 -0.03 0.30 -0.51 4.01 3.85 2dwsA1 GLY 331 HA3 0.11 0.22 0.88 -0.51 4.01 4.71 2dwsA1 VAL 332 H -0.02 0.11 0.17 -0.55 8.24 7.95 2dwsA1 VAL 332 HA 0.09 0.28 1.04 -0.75 4.13 4.78 2dwsA1 VAL 332 HB -0.09 -0.04 0.10 -0.04 2.12 2.05 2dwsA1 VAL 332 HG13 -0.17 0.01 -0.07 -0.04 0.97 0.70 2dwsA1 VAL 332 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87 2dwsA1 TYR 333 H 0.25 0.73 0.40 -0.55 8.29 9.12 2dwsA1 TYR 333 HA 0.06 0.23 0.79 -0.75 4.56 4.89 2dwsA1 TYR 333 HB2 0.17 -0.07 0.02 -0.04 3.06 3.13 2dwsA1 TYR 333 HB3 0.14 0.01 -0.10 -0.04 2.98 3.00 2dwsA1 TYR 333 HD2 0.11 0.08 -0.34 -0.04 7.15 6.97 2dwsA1 TYR 333 HE2 0.22 0.08 -0.42 -0.04 6.85 6.69 2dwsA1 ALA 334 H 0.08 0.22 0.21 -0.55 8.40 8.36 2dwsA1 ALA 334 HA 0.24 0.34 1.11 -0.75 4.34 5.28 2dwsA1 ALA 334 HB3 0.10 -0.01 0.07 -0.04 1.41 1.53 2dwsA1 TYR 335 H 0.25 0.73 0.17 -0.55 8.29 8.89 2dwsA1 TYR 335 HA -0.10 0.25 0.91 -0.75 4.56 4.86 2dwsA1 TYR 335 HB2 -0.15 -0.01 -0.10 -0.04 3.06 2.75 2dwsA1 TYR 335 HB3 -0.11 -0.04 0.04 -0.04 2.98 2.84 2dwsA1 TYR 335 HD2 -0.54 -0.02 -0.28 -0.04 7.15 6.26 2dwsA1 TYR 335 HE2 -0.24 -0.01 -0.22 -0.04 6.85 6.34 2dwsA1 VAL 336 H -0.28 0.57 0.26 -0.55 8.24 8.24 2dwsA1 VAL 336 HA 0.28 0.31 1.01 -0.75 4.13 4.97 2dwsA1 VAL 336 HB -0.03 0.14 -0.03 -0.04 2.12 2.15 2dwsA1 VAL 336 HG13 0.05 -0.03 -0.23 -0.04 0.97 0.72 2dwsA1 VAL 336 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.62 2dwsA1 ASN 337 H 0.10 0.49 0.17 -0.55 8.53 8.75 2dwsA1 ASN 337 HA -0.01 0.02 0.49 -0.75 4.76 4.50 2dwsA1 ASN 337 HB2 0.10 0.05 0.03 -0.04 2.88 3.02 2dwsA1 ASN 337 HB3 -0.05 0.07 0.11 -0.04 2.79 2.89 2dwsA1 ASN 337 HD21 -0.02 0.09 0.01 -0.04 7.03 7.07 2dwsA1 ASN 337 HD22 -0.01 0.08 -0.04 -0.04 7.74 7.73 2dwsA1 HIS 338 H -0.01 0.76 0.11 -0.55 8.41 8.72 2dwsA1 HIS 338 HA -0.08 0.14 0.36 -0.75 4.63 4.29 2dwsA1 HIS 338 HB2 -0.19 0.12 -0.01 -0.04 3.26 3.15 2dwsA1 HIS 338 HB3 -0.17 -0.00 0.06 -0.04 3.20 3.04 2dwsA1 HIS 338 HD2 -0.12 -0.07 0.22 -0.04 6.97 6.94 2dwsA1 HIS 338 HE1 -0.25 0.00 -0.03 -0.04 7.75 7.42 2dwsA1 ASN 339 H -0.01 0.06 -0.40 -0.55 8.53 7.64 2dwsA1 ASN 339 HA 0.00 0.17 0.73 -0.75 4.76 4.90 2dwsA1 ASN 339 HB2 -0.00 0.10 0.09 -0.04 2.88 3.02 2dwsA1 ASN 339 HB3 -0.03 -0.01 0.13 -0.04 2.79 2.83 2dwsA1 ASN 339 HD21 -0.04 0.04 0.00 -0.04 7.03 6.99 2dwsA1 ASN 339 HD22 -0.01 0.08 0.02 -0.04 7.74 7.78 2dwsA1 LEU 340 H -0.06 0.27 -0.06 -0.55 8.37 7.96 2dwsA1 LEU 340 HA -0.16 0.17 0.26 -0.75 4.35 3.87 2dwsA1 LEU 340 HB2 -0.10 -0.01 0.04 -0.04 1.64 1.54 2dwsA1 LEU 340 HB3 -0.12 0.03 0.03 -0.04 1.64 1.53 2dwsA1 LEU 340 HG -0.21 0.08 -0.01 -0.04 1.64 1.46 2dwsA1 LEU 340 HD13 -0.06 0.01 -0.00 -0.04 0.93 0.84 2dwsA1 LEU 340 HD23 -0.59 0.02 -0.07 -0.04 0.89 0.21 2dwsA1 ILE 341 H -0.13 0.09 -0.24 -0.55 8.25 7.42 2dwsA1 ILE 341 HA -0.37 0.08 0.61 -0.75 4.18 3.74 2dwsA1 ILE 341 HB -0.14 0.00 0.01 -0.04 1.89 1.72 2dwsA1 ILE 341 HG12 -0.34 0.05 0.01 -0.04 1.49 1.17 2dwsA1 ILE 341 HG13 -0.17 -0.11 0.03 -0.04 1.21 0.92 2dwsA1 ILE 341 HG23 -0.35 0.03 -0.05 -0.04 0.93 0.52 2dwsA1 ILE 341 HD13 -0.11 0.03 -0.00 -0.04 0.88 0.75 2dwsA1 GLU 342 H -0.09 0.10 -0.23 -0.55 8.60 7.83 2dwsA1 GLU 342 HA -0.08 0.09 0.49 -0.75 4.29 4.03 2dwsA1 GLU 342 HB2 -0.07 0.11 0.12 -0.04 2.09 2.21 2dwsA1 GLU 342 HB3 -0.08 0.02 0.02 -0.04 1.99 1.90 2dwsA1 GLU 342 HG2 -0.06 0.08 -0.03 -0.04 2.34 2.29 2dwsA1 GLU 342 HG3 -0.06 -0.12 0.01 -0.04 2.34 2.12 2dwsA1 ALA 343 H -0.10 0.49 -0.09 -0.55 8.40 8.16 2dwsA1 ALA 343 HA -0.12 0.05 0.36 -0.75 4.34 3.87 2dwsA1 ALA 343 HB3 -0.09 0.10 0.05 -0.04 1.41 1.43 2dwsA1 VAL 344 H -0.05 0.42 -0.18 -0.55 8.24 7.88 2dwsA1 VAL 344 HA -0.00 0.18 0.71 -0.75 4.13 4.27 2dwsA1 VAL 344 HB 0.08 0.02 0.13 -0.04 2.12 2.32 2dwsA1 VAL 344 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.90 2dwsA1 VAL 344 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 2dwsA1 HIS 345 H 0.10 0.27 0.20 -0.55 8.41 8.43 2dwsA1 HIS 345 HA -0.05 0.06 0.41 -0.75 4.63 4.31 2dwsA1 HIS 345 HB2 -0.06 0.11 0.15 -0.04 3.26 3.41 2dwsA1 HIS 345 HB3 -0.06 0.02 0.01 -0.04 3.20 3.14 2dwsA1 HIS 345 HD2 -0.04 -0.08 -0.04 -0.04 6.97 6.77 2dwsA1 HIS 345 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 2dwsA1 LYS 346 H -0.02 0.25 -0.04 -0.55 8.42 8.06 2dwsA1 LYS 346 HA -0.11 0.26 0.69 -0.75 4.32 4.40 2dwsA1 LYS 346 HB2 -0.10 0.10 0.15 -0.04 1.87 1.98 2dwsA1 LYS 346 HB3 -0.11 -0.15 -0.05 -0.04 1.79 1.43 2dwsA1 LYS 346 HG2 -0.04 -0.04 -0.16 -0.04 1.46 1.18 2dwsA1 LYS 346 HG3 -0.08 -0.09 -0.13 -0.04 1.46 1.13 2dwsA1 LYS 346 HD2 -0.12 0.06 -0.39 -0.04 1.69 1.20 2dwsA1 LYS 346 HD3 -0.12 0.15 -0.19 -0.04 1.68 1.48 2dwsA1 LYS 346 HE2 -0.01 -0.12 -0.13 -0.04 2.99 2.68 2dwsA1 LYS 346 HE3 -0.04 -0.09 -0.11 -0.04 2.99 2.71 2dwsA1 GLY 347 H -0.09 0.09 -0.26 -0.55 8.43 7.63 2dwsA1 GLY 347 HA2 -0.09 -0.00 0.21 -0.51 4.01 3.62 2dwsA1 GLY 347 HA3 -0.09 0.09 0.80 -0.51 4.01 4.30 2dwsA1 ALA 348 H -0.20 0.37 0.20 -0.55 8.40 8.22 2dwsA1 ALA 348 HA -0.98 0.05 0.42 -0.75 4.34 3.07 2dwsA1 ALA 348 HB3 -0.38 -0.05 -0.10 -0.04 1.41 0.84 2dwsA1 THR 349 H -0.25 0.52 0.09 -0.55 8.28 8.09 2dwsA1 THR 349 HA 0.18 0.17 0.96 -0.75 4.39 4.94 2dwsA1 THR 349 HB -0.04 -0.03 0.08 -0.04 4.32 4.29 2dwsA1 THR 349 HG23 0.10 -0.03 -0.16 -0.04 1.22 1.08 2dwsA1 ALA 350 H 0.37 0.86 0.37 -0.55 8.40 9.46 2dwsA1 ALA 350 HA 0.02 0.17 0.75 -0.75 4.34 4.53 2dwsA1 ALA 350 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 2dwsA1 HIS 351 H 0.02 0.82 0.40 -0.55 8.41 9.10 2dwsA1 HIS 351 HA 0.08 0.26 1.19 -0.75 4.63 5.42 2dwsA1 HIS 351 HB2 0.02 -0.02 0.22 -0.04 3.26 3.45 2dwsA1 HIS 351 HB3 0.05 0.02 0.08 -0.04 3.20 3.31 2dwsA1 HIS 351 HD2 0.06 0.15 -0.21 -0.04 6.97 6.93 2dwsA1 HIS 351 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.69 2dwsA1 VAL 352 H 0.21 0.64 0.27 -0.55 8.24 8.81 2dwsA1 VAL 352 HA 0.05 0.28 0.73 -0.75 4.13 4.44 2dwsA1 VAL 352 HB 0.19 -0.06 -0.06 -0.04 2.12 2.15 2dwsA1 VAL 352 HG13 -0.04 -0.01 -0.37 -0.04 0.97 0.52 2dwsA1 VAL 352 HG23 0.22 -0.00 -0.28 -0.04 0.95 0.84 2dwsA1 LEU 353 H 0.03 0.86 0.23 -0.55 8.37 8.94 2dwsA1 LEU 353 HA 0.08 0.17 0.96 -0.75 4.35 4.81 2dwsA1 LEU 353 HB2 0.04 0.00 0.13 -0.04 1.64 1.77 2dwsA1 LEU 353 HB3 0.04 0.00 -0.00 -0.04 1.64 1.64 2dwsA1 LEU 353 HG 0.07 0.03 -0.15 -0.04 1.64 1.54 2dwsA1 LEU 353 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 2dwsA1 LEU 353 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 2dwsA1 VAL 354 H 0.11 0.65 0.26 -0.55 8.24 8.71 2dwsA1 VAL 354 HA -0.08 0.35 0.91 -0.75 4.13 4.56 2dwsA1 VAL 354 HB 0.21 0.01 0.03 -0.04 2.12 2.34 2dwsA1 VAL 354 HG13 -0.10 -0.02 -0.38 -0.04 0.97 0.43 2dwsA1 VAL 354 HG23 -0.66 -0.00 -0.42 -0.04 0.95 -0.17 2dwsA1 GLU 355 H 0.01 0.56 0.44 -0.55 8.60 9.06 2dwsA1 GLU 355 HA 0.06 0.11 0.78 -0.75 4.29 4.49 2dwsA1 GLU 355 HB2 0.03 -0.01 0.14 -0.04 2.09 2.22 2dwsA1 GLU 355 HB3 0.04 -0.03 0.12 -0.04 1.99 2.08 2dwsA1 GLU 355 HG2 0.04 -0.00 0.01 -0.04 2.34 2.34 2dwsA1 GLU 355 HG3 0.03 0.08 0.03 -0.04 2.34 2.45 2dwsA1 GLY 356 H 0.07 0.22 0.23 -0.55 8.43 8.42 2dwsA1 GLY 356 HA2 0.06 0.03 0.27 -0.51 4.01 3.86 2dwsA1 GLY 356 HA3 0.08 0.16 0.91 -0.51 4.01 4.65 2dwsA1 GLU 357 H 0.08 0.19 0.15 -0.55 8.60 8.47 2dwsA1 GLU 357 HA 0.13 0.14 0.90 -0.75 4.29 4.71 2dwsA1 GLU 357 HB2 0.06 -0.02 0.12 -0.04 2.09 2.21 2dwsA1 GLU 357 HB3 0.09 0.12 -0.01 -0.04 1.99 2.14 2dwsA1 GLU 357 HG2 0.08 0.02 0.04 -0.04 2.34 2.44 2dwsA1 GLU 357 HG3 0.08 0.01 -0.09 -0.04 2.34 2.29 2dwsA1 TRP 358 H 0.31 0.10 0.20 -0.55 7.97 8.02 2dwsA1 TRP 358 HA 0.06 0.11 0.58 -0.75 4.62 4.61 2dwsA1 TRP 358 HB2 0.03 0.04 0.11 -0.04 3.23 3.38 2dwsA1 TRP 358 HB3 0.03 -0.04 0.12 -0.04 3.23 3.30 2dwsA1 TRP 358 HD1 0.03 -0.11 -0.23 -0.04 7.22 6.86 2dwsA1 TRP 358 HE1 0.03 0.25 0.04 -0.04 10.20 10.48 2dwsA1 TRP 358 HE3 0.05 0.04 0.01 -0.04 7.59 7.64 2dwsA1 TRP 358 HZ2 0.02 -0.04 -0.18 -0.04 7.44 7.21 2dwsA1 TRP 358 HZ3 0.02 0.14 -0.00 -0.04 7.13 7.24 2dwsA1 TRP 358 HH2 0.01 -0.01 -0.04 -0.04 7.19 7.11 2dwsA1 ASP 359 H -0.95 0.24 0.20 -0.55 8.40 7.33 2dwsA1 ASP 359 HA -0.11 0.11 0.91 -0.75 4.63 4.78 2dwsA1 ASP 359 HB2 -0.15 0.15 0.07 -0.04 2.71 2.73 2dwsA1 ASP 359 HB3 -0.33 0.05 0.24 -0.04 2.70 2.62 2dwsA1 ASN 360 H 0.05 0.22 0.08 -0.55 8.53 8.33 2dwsA1 ASN 360 HA 0.23 0.46 0.48 -0.75 4.76 5.18 2dwsA1 ASN 360 HB2 0.14 -0.02 0.09 -0.04 2.88 3.04 2dwsA1 ASN 360 HB3 0.14 0.02 -0.03 -0.04 2.79 2.88 2dwsA1 ASN 360 HD21 0.20 0.00 0.01 -0.04 7.03 7.20 2dwsA1 ASN 360 HD22 0.18 -0.00 0.02 -0.04 7.74 7.89 2dwsA1 ASP 361 H -0.04 0.02 -0.26 -0.55 8.40 7.57 2dwsA1 ASP 361 HA 0.01 0.11 0.40 -0.75 4.63 4.40 2dwsA1 ASP 361 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 2dwsA1 ASP 361 HB3 -0.04 -0.00 -0.00 -0.04 2.70 2.62 2dwsA1 LEU 362 H -0.14 0.13 -0.26 -0.55 8.37 7.55 2dwsA1 LEU 362 HA -0.04 0.07 0.53 -0.75 4.35 4.15 2dwsA1 LEU 362 HB2 -0.28 0.12 0.16 -0.04 1.64 1.60 2dwsA1 LEU 362 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.47 2dwsA1 LEU 362 HG -0.10 -0.09 -0.00 -0.04 1.64 1.41 2dwsA1 LEU 362 HD13 -0.10 0.01 -0.01 -0.04 0.93 0.79 2dwsA1 LEU 362 HD23 -0.03 0.01 0.00 -0.04 0.89 0.83 2dwsA1 MET 363 H -0.09 0.30 -0.09 -0.55 8.47 8.04 2dwsA1 MET 363 HA 0.11 0.09 0.54 -0.75 4.52 4.50 2dwsA1 MET 363 HB2 0.08 0.11 -0.24 -0.04 2.15 2.07 2dwsA1 MET 363 HB3 0.22 -0.04 -0.06 -0.04 2.03 2.11 2dwsA1 MET 363 HG2 0.35 -0.06 -0.27 -0.04 2.63 2.62 2dwsA1 MET 363 HG3 0.17 0.02 0.03 -0.04 2.56 2.74 2dwsA1 MET 363 HE3 0.12 0.01 -0.01 -0.04 2.10 2.17 2dwsA1 GLU 364 H 0.16 0.27 0.13 -0.55 8.60 8.62 2dwsA1 GLU 364 HA 0.32 0.09 0.73 -0.75 4.29 4.67 2dwsA1 GLU 364 HB2 0.20 0.08 -0.10 -0.04 2.09 2.23 2dwsA1 GLU 364 HB3 0.12 0.01 -0.05 -0.04 1.99 2.03 2dwsA1 GLU 364 HG2 0.08 -0.07 -0.63 -0.04 2.34 1.67 2dwsA1 GLU 364 HG3 0.11 -0.01 -0.12 -0.04 2.34 2.28 2dwsA1 GLN 365 H 0.05 0.18 0.05 -0.55 8.47 8.20 2dwsA1 GLN 365 HA 0.04 0.09 0.69 -0.75 4.36 4.42 2dwsA1 GLN 365 HB2 -0.03 0.01 0.07 -0.04 2.15 2.16 2dwsA1 GLN 365 HB3 -0.03 0.00 0.13 -0.04 2.02 2.09 2dwsA1 GLN 365 HG2 -0.00 -0.01 -0.49 -0.04 2.40 1.85 2dwsA1 GLN 365 HG3 -0.00 0.03 -0.05 -0.04 2.39 2.33 2dwsA1 GLN 365 HE21 -0.04 -0.00 0.03 -0.04 6.97 6.91 2dwsA1 GLN 365 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 2dwsA1 VAL 366 H 0.04 0.22 0.11 -0.55 8.24 8.06 2dwsA1 VAL 366 HA 0.03 0.07 0.32 -0.75 4.13 3.79 2dwsA1 VAL 366 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 2dwsA1 VAL 366 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 2dwsA1 VAL 366 HG23 0.04 0.04 -0.01 -0.04 0.95 0.99 2dwsA1 VAL 367 H 0.01 0.12 -0.08 -0.55 8.24 7.75 2dwsA1 VAL 367 HA 0.00 0.15 0.80 -0.75 4.13 4.33 2dwsA1 VAL 367 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 2dwsA1 VAL 367 HG13 0.00 0.06 -0.11 -0.04 0.97 0.88 2dwsA1 VAL 367 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.73 2dwsA1 ALA 368 H -0.00 0.12 -0.01 -0.55 8.40 7.96 2dwsA1 ALA 368 HA -0.01 0.05 0.44 -0.75 4.34 4.06 2dwsA1 ALA 368 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2dwsA1 PRO 369 HA -0.00 0.02 0.48 -0.51 4.44 4.42 2dwsA1 PRO 369 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 2dwsA1 PRO 369 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2dwsA1 PRO 369 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2dwsA1 PRO 369 HG3 -0.01 0.05 0.11 -0.04 2.03 2.13 2dwsA1 PRO 369 HD2 -0.02 0.05 0.22 -0.04 3.68 3.89 2dwsA1 PRO 369 HD3 -0.01 0.14 0.19 -0.04 3.65 3.93 2dwsA1 VAL 370 H -0.00 0.24 0.25 -0.55 8.24 8.18 2dwsA1 VAL 370 HA -0.00 0.06 0.67 -0.75 4.13 4.10 2dwsA1 VAL 370 HB -0.00 0.16 -0.20 -0.04 2.12 2.04 2dwsA1 VAL 370 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 2dwsA1 VAL 370 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 2dwsA1 GLY 371 H -0.00 0.10 0.04 -0.55 8.43 8.02 2dwsA1 GLY 371 HA2 -0.00 0.12 0.32 -0.51 4.01 3.94 2dwsA1 GLY 371 HA3 -0.00 0.04 0.20 -0.51 4.01 3.74