============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 3 0.900 54.165 32.211 26.537 -99.200 -91.000 TYR 19 0.840 40.945 18.499 26.026 -99.200 -91.000 PHE 38 1.000 45.558 28.058 17.788 -99.200 -91.000 PHE 40 1.000 42.997 22.718 19.605 -99.200 -91.000 TYR 46 0.840 29.774 17.118 15.469 -99.200 -91.000 TYR 60 0.840 51.329 52.937 14.691 -99.200 -91.000 TYR 63 0.840 49.267 59.986 12.157 -99.200 -91.000 PHE 76 1.000 48.007 62.641 7.347 -99.200 -91.000 TYR 77 0.840 53.324 55.856 3.938 -99.200 -91.000 TRP 78 1.040 45.312 58.055 5.608 -99.200 -91.000 TRP6 78 1.020 43.162 57.079 5.635 -99.200 -91.000 TYR 82 0.840 43.820 48.763 10.920 -99.200 -91.000 TYR 99 0.840 32.457 33.197 8.141 -99.200 -91.000 PHE 108 1.000 30.240 55.419 15.133 -99.200 -91.000 TYR 116 0.840 30.496 22.190 20.720 -99.200 -91.000 TYR 118 0.840 24.962 16.166 24.203 -99.200 -91.000 PHE 135 1.000 34.498 27.797 24.583 -99.200 -91.000 TYR 141 0.840 35.748 44.311 15.361 -99.200 -91.000 TYR 146 0.840 39.059 53.073 9.715 -99.200 -91.000 PHE 156 1.000 37.062 24.238 0.234 -99.200 -91.000 TRP 161 1.040 36.038 38.500 9.892 -99.200 -91.000 TRP6 161 1.020 37.312 36.646 10.631 -99.200 -91.000 HIS 166 0.900 31.384 52.928 4.797 -99.200 -91.000 TRP 173 1.040 32.465 71.219 6.272 -99.200 -91.000 TRP6 173 1.020 32.184 72.041 4.070 -99.200 -91.000 TYR 176 0.840 35.070 65.100 3.377 -99.200 -91.000 TYR 181 0.840 36.093 64.534 -8.646 -99.200 -91.000 HIS 182 0.900 34.969 70.385 -4.307 -99.200 -91.000 TYR 185 0.840 37.899 74.211 -2.482 -99.200 -91.000 PHE 190 1.000 42.222 61.644 7.618 -99.200 -91.000 PHE 204 1.000 48.365 67.450 6.075 -99.200 -91.000 TYR 207 0.840 47.349 61.331 17.102 -99.200 -91.000 HIS 208 0.900 44.979 63.751 20.652 -99.200 -91.000 PHE 218 1.000 40.645 46.506 13.955 -99.200 -91.000 PHE 222 1.000 38.099 40.664 13.006 -99.200 -91.000 TYR 242 0.840 46.186 39.479 13.904 -99.200 -91.000 TYR 249 0.840 44.377 64.165 3.146 -99.200 -91.000 PHE 252 1.000 50.199 72.662 -5.006 -99.200 -91.000 TRP 253 1.040 49.207 78.713 -1.060 -99.200 -91.000 TRP6 253 1.020 47.098 79.420 -0.285 -99.200 -91.000 HIS 257 0.900 41.741 76.165 -4.203 -99.200 -91.000 TRP 258 1.040 45.932 75.731 2.468 -99.200 -91.000 TRP6 258 1.020 48.135 74.873 2.495 -99.200 -91.000 TYR 263 0.840 48.164 61.066 -4.247 -99.200 -91.000 HIS 271 0.900 53.955 38.647 13.236 -99.200 -91.000 TYR 275 0.840 50.762 29.559 15.991 -99.200 -91.000 TRP 279 1.040 43.151 19.275 14.216 -99.200 -91.000 TRP6 279 1.020 41.217 20.568 14.614 -99.200 -91.000 HIS 282 0.900 42.407 17.754 22.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pvlA1 ALA 1 HA 0.03 -0.03 0.22 -0.75 4.34 3.80 1pvlA1 ALA 1 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.36 1pvlA1 GLN 2 H 0.06 0.23 0.18 -0.55 8.47 8.39 1pvlA1 GLN 2 HA 0.10 0.29 0.84 -0.75 4.36 4.83 1pvlA1 GLN 2 HB2 0.07 0.01 0.14 -0.04 2.15 2.33 1pvlA1 GLN 2 HB3 0.06 0.03 -0.05 -0.04 2.02 2.02 1pvlA1 GLN 2 HG2 0.04 -0.06 0.05 -0.04 2.40 2.39 1pvlA1 GLN 2 HG3 0.04 -0.00 -0.13 -0.04 2.39 2.26 1pvlA1 GLN 2 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.87 1pvlA1 GLN 2 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 1pvlA1 HIS 3 H 0.16 0.66 0.38 -0.55 8.41 9.06 1pvlA1 HIS 3 HA 0.04 0.09 0.65 -0.75 4.63 4.66 1pvlA1 HIS 3 HB2 0.03 0.09 -0.21 -0.04 3.26 3.13 1pvlA1 HIS 3 HB3 0.04 -0.04 -0.06 -0.04 3.20 3.09 1pvlA1 HIS 3 HD2 0.02 0.01 0.06 -0.04 6.97 7.02 1pvlA1 HIS 3 HE1 0.02 -0.02 -0.13 -0.04 7.75 7.58 1pvlA1 ILE 4 H -0.63 0.26 0.18 -0.55 8.25 7.51 1pvlA1 ILE 4 HA -0.03 0.24 1.04 -0.75 4.18 4.67 1pvlA1 ILE 4 HB -0.10 -0.04 0.13 -0.04 1.89 1.84 1pvlA1 ILE 4 HG12 0.11 0.02 0.01 -0.04 1.49 1.59 1pvlA1 ILE 4 HG13 0.04 -0.11 -0.36 -0.04 1.21 0.75 1pvlA1 ILE 4 HG23 -0.04 0.08 -0.09 -0.04 0.93 0.83 1pvlA1 ILE 4 HD13 0.08 0.00 -0.07 -0.04 0.88 0.85 1pvlA1 THR 5 H 0.02 0.52 0.29 -0.55 8.28 8.57 1pvlA1 THR 5 HA -0.00 0.07 0.67 -0.75 4.39 4.37 1pvlA1 THR 5 HB 0.07 0.10 0.16 -0.04 4.32 4.61 1pvlA1 THR 5 HG23 0.18 0.02 0.08 -0.04 1.22 1.45 1pvlA1 PRO 6 HA -0.01 0.04 0.46 -0.51 4.44 4.42 1pvlA1 PRO 6 HB2 0.02 0.11 0.05 -0.04 2.28 2.42 1pvlA1 PRO 6 HB3 0.00 -0.01 0.16 -0.04 2.02 2.13 1pvlA1 PRO 6 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 1pvlA1 PRO 6 HG3 0.03 0.01 0.10 -0.04 2.03 2.13 1pvlA1 PRO 6 HD2 0.05 0.04 0.28 -0.04 3.68 4.01 1pvlA1 PRO 6 HD3 0.02 0.14 0.26 -0.04 3.65 4.02 1pvlA1 VAL 7 H 0.01 0.04 0.17 -0.55 8.24 7.92 1pvlA1 VAL 7 HA 0.06 0.19 0.49 -0.75 4.13 4.12 1pvlA1 VAL 7 HB 0.06 -0.08 0.08 -0.04 2.12 2.13 1pvlA1 VAL 7 HG13 0.17 -0.01 -0.24 -0.04 0.97 0.85 1pvlA1 VAL 7 HG23 0.00 0.03 0.05 -0.04 0.95 0.98 1pvlA1 SER 8 H 0.07 0.79 0.38 -0.55 8.46 9.15 1pvlA1 SER 8 HA 0.03 0.08 0.82 -0.75 4.49 4.67 1pvlA1 SER 8 HB2 0.04 0.07 0.08 -0.04 3.95 4.10 1pvlA1 SER 8 HB3 0.04 -0.09 0.25 -0.04 3.93 4.08 1pvlA1 GLU 9 H 0.01 0.18 0.16 -0.55 8.60 8.41 1pvlA1 GLU 9 HA -0.18 0.39 1.12 -0.75 4.29 4.87 1pvlA1 GLU 9 HB2 0.08 0.00 0.02 -0.04 2.09 2.15 1pvlA1 GLU 9 HB3 0.00 -0.03 0.14 -0.04 1.99 2.06 1pvlA1 GLU 9 HG2 -0.13 -0.06 -0.27 -0.04 2.34 1.85 1pvlA1 GLU 9 HG3 -0.50 0.08 -0.02 -0.04 2.34 1.85 1pvlA1 LYS 10 H -0.24 0.72 0.39 -0.55 8.42 8.74 1pvlA1 LYS 10 HA -0.06 0.12 0.85 -0.75 4.32 4.47 1pvlA1 LYS 10 HB2 -0.02 0.04 -0.13 -0.04 1.87 1.71 1pvlA1 LYS 10 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.69 1pvlA1 LYS 10 HG2 -0.02 -0.06 -0.59 -0.04 1.46 0.75 1pvlA1 LYS 10 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.35 1pvlA1 LYS 10 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.59 1pvlA1 LYS 10 HD3 0.05 -0.04 -0.10 -0.04 1.68 1.55 1pvlA1 LYS 10 HE2 0.05 -0.00 -0.09 -0.04 2.99 2.91 1pvlA1 LYS 10 HE3 0.06 -0.04 -0.17 -0.04 2.99 2.79 1pvlA1 LYS 11 H -0.05 0.19 0.11 -0.55 8.42 8.12 1pvlA1 LYS 11 HA -0.08 0.09 0.83 -0.75 4.32 4.40 1pvlA1 LYS 11 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 1pvlA1 LYS 11 HB3 -0.02 0.15 0.03 -0.04 1.79 1.91 1pvlA1 LYS 11 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.39 1pvlA1 LYS 11 HG3 -0.06 0.01 -0.06 -0.04 1.46 1.31 1pvlA1 LYS 11 HD2 -0.06 -0.20 -0.07 -0.04 1.69 1.31 1pvlA1 LYS 11 HD3 -0.02 0.02 0.03 -0.04 1.68 1.66 1pvlA1 LYS 11 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1pvlA1 LYS 11 HE3 -0.05 0.00 -0.12 -0.04 2.99 2.79 1pvlA1 VAL 12 H -0.04 0.31 0.30 -0.55 8.24 8.27 1pvlA1 VAL 12 HA 0.04 0.06 0.39 -0.75 4.13 3.86 1pvlA1 VAL 12 HB 0.04 -0.07 0.09 -0.04 2.12 2.13 1pvlA1 VAL 12 HG13 0.12 0.01 -0.22 -0.04 0.97 0.84 1pvlA1 VAL 12 HG23 0.03 0.00 -0.11 -0.04 0.95 0.84 1pvlA1 ASP 13 H 0.03 0.23 0.18 -0.55 8.40 8.29 1pvlA1 ASP 13 HA 0.04 0.28 0.69 -0.75 4.63 4.89 1pvlA1 ASP 13 HB2 0.07 -0.13 0.28 -0.04 2.71 2.89 1pvlA1 ASP 13 HB3 0.07 0.37 0.06 -0.04 2.70 3.16 1pvlA1 ASP 14 H 0.06 0.16 0.17 -0.55 8.40 8.25 1pvlA1 ASP 14 HA 0.03 0.16 0.39 -0.75 4.63 4.46 1pvlA1 ASP 14 HB2 0.07 -0.04 0.08 -0.04 2.71 2.79 1pvlA1 ASP 14 HB3 0.05 0.04 0.10 -0.04 2.70 2.85 1pvlA1 LYS 15 H 0.07 -0.05 -0.15 -0.55 8.42 7.74 1pvlA1 LYS 15 HA 0.02 0.28 0.95 -0.75 4.32 4.82 1pvlA1 LYS 15 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.84 1pvlA1 LYS 15 HB3 -0.12 -0.12 0.08 -0.04 1.79 1.59 1pvlA1 LYS 15 HG2 0.17 -0.08 -0.06 -0.04 1.46 1.45 1pvlA1 LYS 15 HG3 0.45 0.02 -0.01 -0.04 1.46 1.89 1pvlA1 LYS 15 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 1pvlA1 LYS 15 HD3 0.07 0.14 -0.18 -0.04 1.68 1.67 1pvlA1 LYS 15 HE2 0.11 -0.01 -0.07 -0.04 2.99 2.99 1pvlA1 LYS 15 HE3 0.20 -0.00 -0.03 -0.04 2.99 3.12 1pvlA1 ILE 16 H 0.02 0.02 -0.01 -0.55 8.25 7.73 1pvlA1 ILE 16 HA -0.02 0.41 1.23 -0.75 4.18 5.04 1pvlA1 ILE 16 HB 0.05 -0.08 0.12 -0.04 1.89 1.94 1pvlA1 ILE 16 HG12 0.07 0.02 -0.09 -0.04 1.49 1.45 1pvlA1 ILE 16 HG13 0.00 -0.18 -0.21 -0.04 1.21 0.78 1pvlA1 ILE 16 HG23 -0.06 0.02 -0.18 -0.04 0.93 0.67 1pvlA1 ILE 16 HD13 0.25 0.01 -0.08 -0.04 0.88 1.01 1pvlA1 THR 17 H -0.08 0.81 0.45 -0.55 8.28 8.92 1pvlA1 THR 17 HA -0.17 0.13 1.17 -0.75 4.39 4.77 1pvlA1 THR 17 HB -0.13 -0.02 0.09 -0.04 4.32 4.21 1pvlA1 THR 17 HG23 -0.61 0.02 -0.15 -0.04 1.22 0.44 1pvlA1 LEU 18 H -0.30 0.88 0.46 -0.55 8.37 8.86 1pvlA1 LEU 18 HA -0.30 0.26 1.01 -0.75 4.35 4.57 1pvlA1 LEU 18 HB2 -0.16 -0.05 0.07 -0.04 1.64 1.46 1pvlA1 LEU 18 HB3 -0.16 -0.07 0.17 -0.04 1.64 1.54 1pvlA1 LEU 18 HG -0.49 -0.05 -0.05 -0.04 1.64 1.01 1pvlA1 LEU 18 HD13 0.08 0.00 -0.07 -0.04 0.93 0.90 1pvlA1 LEU 18 HD23 -0.30 0.03 -0.19 -0.04 0.89 0.39 1pvlA1 TYR 19 H -0.04 0.70 0.27 -0.55 8.29 8.66 1pvlA1 TYR 19 HA -0.04 0.18 0.86 -0.75 4.56 4.80 1pvlA1 TYR 19 HB2 -0.12 -0.06 0.21 -0.04 3.06 3.05 1pvlA1 TYR 19 HB3 -0.03 0.08 0.05 -0.04 2.98 3.04 1pvlA1 TYR 19 HD2 -0.27 0.03 -0.14 -0.04 7.15 6.73 1pvlA1 TYR 19 HE2 -0.14 -0.03 -0.10 -0.04 6.85 6.53 1pvlA1 LYS 20 H 0.05 0.79 0.31 -0.55 8.42 9.01 1pvlA1 LYS 20 HA 0.10 0.37 1.19 -0.75 4.32 5.22 1pvlA1 LYS 20 HB2 0.02 -0.05 0.03 -0.04 1.87 1.84 1pvlA1 LYS 20 HB3 0.05 0.00 0.19 -0.04 1.79 1.99 1pvlA1 LYS 20 HG2 0.07 -0.01 -0.27 -0.04 1.46 1.20 1pvlA1 LYS 20 HG3 0.06 -0.01 -0.07 -0.04 1.46 1.41 1pvlA1 LYS 20 HD2 0.08 0.00 -0.05 -0.04 1.69 1.68 1pvlA1 LYS 20 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 1pvlA1 LYS 20 HE2 0.05 -0.02 -0.11 -0.04 2.99 2.86 1pvlA1 LYS 20 HE3 0.07 0.00 -0.07 -0.04 2.99 2.95 1pvlA1 THR 21 H 0.14 0.63 0.38 -0.55 8.28 8.88 1pvlA1 THR 21 HA 0.08 0.24 0.86 -0.75 4.39 4.82 1pvlA1 THR 21 HB 0.11 -0.08 0.06 -0.04 4.32 4.38 1pvlA1 THR 21 HG23 0.01 0.08 -0.10 -0.04 1.22 1.16 1pvlA1 THR 22 H 0.07 0.21 0.18 -0.55 8.28 8.19 1pvlA1 THR 22 HA 0.09 0.32 1.14 -0.75 4.39 5.19 1pvlA1 THR 22 HB 0.09 -0.06 0.13 -0.04 4.32 4.44 1pvlA1 THR 22 HG23 0.06 0.00 -0.24 -0.04 1.22 1.01 1pvlA1 ALA 23 H 0.10 0.74 0.37 -0.55 8.40 9.06 1pvlA1 ALA 23 HA 0.10 0.24 1.13 -0.75 4.34 5.06 1pvlA1 ALA 23 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 1pvlA1 THR 24 H 0.16 0.77 0.44 -0.55 8.28 9.10 1pvlA1 THR 24 HA 0.09 0.36 1.15 -0.75 4.39 5.24 1pvlA1 THR 24 HB 0.06 0.05 0.07 -0.04 4.32 4.46 1pvlA1 THR 24 HG23 0.07 -0.03 -0.16 -0.04 1.22 1.06 1pvlA1 SER 25 H 0.07 0.55 0.39 -0.55 8.46 8.92 1pvlA1 SER 25 HA 0.09 0.32 0.78 -0.75 4.49 4.93 1pvlA1 SER 25 HB2 0.18 0.07 0.22 -0.04 3.95 4.38 1pvlA1 SER 25 HB3 0.16 0.01 -0.00 -0.04 3.93 4.06 1pvlA1 ASP 26 H -0.01 0.69 0.36 -0.55 8.40 8.90 1pvlA1 ASP 26 HA -0.53 0.12 0.69 -0.75 4.63 4.16 1pvlA1 ASP 26 HB2 -0.12 0.12 0.16 -0.04 2.71 2.82 1pvlA1 ASP 26 HB3 -0.08 -0.06 -0.08 -0.04 2.70 2.44 1pvlA1 SER 27 H -0.29 0.67 0.31 -0.55 8.46 8.60 1pvlA1 SER 27 HA -0.04 0.23 0.99 -0.75 4.49 4.91 1pvlA1 SER 27 HB2 0.05 0.10 0.05 -0.04 3.95 4.10 1pvlA1 SER 27 HB3 -0.05 0.01 0.17 -0.04 3.93 4.02 1pvlA1 ASP 28 H -0.01 0.27 0.12 -0.55 8.40 8.23 1pvlA1 ASP 28 HA -0.02 0.12 0.45 -0.75 4.63 4.43 1pvlA1 ASP 28 HB2 -0.01 0.07 0.09 -0.04 2.71 2.82 1pvlA1 ASP 28 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.74 1pvlA1 LYS 29 H 0.01 0.06 -0.06 -0.55 8.42 7.87 1pvlA1 LYS 29 HA 0.01 0.12 0.36 -0.75 4.32 4.06 1pvlA1 LYS 29 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 1pvlA1 LYS 29 HB3 0.03 -0.03 0.01 -0.04 1.79 1.77 1pvlA1 LYS 29 HG2 0.04 0.03 -0.12 -0.04 1.46 1.37 1pvlA1 LYS 29 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1pvlA1 LYS 29 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1pvlA1 LYS 29 HD3 0.03 0.01 -0.02 -0.04 1.68 1.65 1pvlA1 LYS 29 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1pvlA1 LYS 29 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1pvlA1 LEU 30 H 0.03 -0.02 -0.30 -0.55 8.37 7.53 1pvlA1 LEU 30 HA 0.09 0.21 0.65 -0.75 4.35 4.54 1pvlA1 LEU 30 HB2 0.07 -0.03 -0.07 -0.04 1.64 1.58 1pvlA1 LEU 30 HB3 0.11 0.04 -0.01 -0.04 1.64 1.74 1pvlA1 LEU 30 HG 0.07 -0.10 -0.08 -0.04 1.64 1.48 1pvlA1 LEU 30 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.88 1pvlA1 LEU 30 HD23 0.07 0.02 -0.22 -0.04 0.89 0.71 1pvlA1 LYS 31 H 0.02 0.27 -0.33 -0.55 8.42 7.83 1pvlA1 LYS 31 HA 0.02 0.04 0.29 -0.75 4.32 3.92 1pvlA1 LYS 31 HB2 0.18 0.13 0.25 -0.04 1.87 2.39 1pvlA1 LYS 31 HB3 0.04 -0.08 0.18 -0.04 1.79 1.88 1pvlA1 LYS 31 HG2 -0.02 0.07 -0.37 -0.04 1.46 1.10 1pvlA1 LYS 31 HG3 -0.27 -0.04 -0.07 -0.04 1.46 1.04 1pvlA1 LYS 31 HD2 -0.12 -0.07 0.00 -0.04 1.69 1.46 1pvlA1 LYS 31 HD3 -0.05 0.11 0.02 -0.04 1.68 1.72 1pvlA1 LYS 31 HE2 -0.10 -0.06 -0.01 -0.04 2.99 2.78 1pvlA1 LYS 31 HE3 -0.08 0.07 -0.02 -0.04 2.99 2.93 1pvlA1 ILE 32 H 0.00 0.25 0.04 -0.55 8.25 7.99 1pvlA1 ILE 32 HA 0.12 0.29 1.03 -0.75 4.18 4.87 1pvlA1 ILE 32 HB 0.04 -0.16 0.05 -0.04 1.89 1.78 1pvlA1 ILE 32 HG12 0.19 0.05 -0.03 -0.04 1.49 1.66 1pvlA1 ILE 32 HG13 0.14 0.13 -0.52 -0.04 1.21 0.92 1pvlA1 ILE 32 HG23 0.21 0.01 -0.07 -0.04 0.93 1.04 1pvlA1 ILE 32 HD13 0.17 -0.00 -0.20 -0.04 0.88 0.80 1pvlA1 SER 33 H 0.09 0.90 0.42 -0.55 8.46 9.32 1pvlA1 SER 33 HA -0.13 0.19 1.11 -0.75 4.49 4.91 1pvlA1 SER 33 HB2 -0.03 0.06 0.03 -0.04 3.95 3.97 1pvlA1 SER 33 HB3 -0.02 -0.03 -0.21 -0.04 3.93 3.62 1pvlA1 GLN 34 H -0.06 0.85 0.44 -0.55 8.47 9.15 1pvlA1 GLN 34 HA -0.08 0.31 1.08 -0.75 4.36 4.93 1pvlA1 GLN 34 HB2 -0.05 -0.03 0.17 -0.04 2.15 2.21 1pvlA1 GLN 34 HB3 -0.19 -0.01 -0.04 -0.04 2.02 1.74 1pvlA1 GLN 34 HG2 -1.93 0.05 -0.10 -0.04 2.40 0.38 1pvlA1 GLN 34 HG3 -0.36 -0.04 -0.18 -0.04 2.39 1.76 1pvlA1 GLN 34 HE21 -0.10 0.24 -0.06 -0.04 6.97 7.01 1pvlA1 GLN 34 HE22 -0.29 -0.02 -0.10 -0.04 7.69 7.24 1pvlA1 ILE 35 H 0.06 0.70 0.10 -0.55 8.25 8.55 1pvlA1 ILE 35 HA 0.03 0.18 0.86 -0.75 4.18 4.50 1pvlA1 ILE 35 HB 0.02 -0.08 -0.06 -0.04 1.89 1.73 1pvlA1 ILE 35 HG12 0.02 0.05 -0.14 -0.04 1.49 1.38 1pvlA1 ILE 35 HG13 0.02 -0.06 -0.37 -0.04 1.21 0.76 1pvlA1 ILE 35 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 1pvlA1 ILE 35 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.75 1pvlA1 LEU 36 H 0.01 0.80 0.26 -0.55 8.37 8.89 1pvlA1 LEU 36 HA -0.09 0.40 1.19 -0.75 4.35 5.09 1pvlA1 LEU 36 HB2 -0.09 -0.07 0.16 -0.04 1.64 1.60 1pvlA1 LEU 36 HB3 -0.44 0.01 -0.06 -0.04 1.64 1.11 1pvlA1 LEU 36 HG -0.01 0.02 -0.16 -0.04 1.64 1.44 1pvlA1 LEU 36 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1pvlA1 LEU 36 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.68 1pvlA1 THR 37 H -0.13 0.55 0.32 -0.55 8.28 8.47 1pvlA1 THR 37 HA 0.00 0.19 0.98 -0.75 4.39 4.81 1pvlA1 THR 37 HB -0.03 -0.08 0.22 -0.04 4.32 4.38 1pvlA1 THR 37 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 1pvlA1 PHE 38 H 0.16 0.84 0.35 -0.55 8.34 9.13 1pvlA1 PHE 38 HA -0.28 0.07 0.75 -0.75 4.62 4.41 1pvlA1 PHE 38 HB2 -0.11 0.04 0.20 -0.04 3.15 3.24 1pvlA1 PHE 38 HB3 -0.67 0.00 -0.05 -0.04 3.06 2.30 1pvlA1 PHE 38 HD2 -0.33 0.06 -0.13 -0.04 7.28 6.84 1pvlA1 PHE 38 HE2 -0.39 -0.01 -0.14 -0.04 7.38 6.80 1pvlA1 PHE 38 HZ -0.41 -0.02 -0.16 -0.04 7.32 6.69 1pvlA1 ASN 39 H -0.19 0.52 0.07 -0.55 8.53 8.38 1pvlA1 ASN 39 HA -0.09 0.15 0.89 -0.75 4.76 4.95 1pvlA1 ASN 39 HB2 -0.08 0.01 0.26 -0.04 2.88 3.03 1pvlA1 ASN 39 HB3 -0.48 -0.03 -0.00 -0.04 2.79 2.24 1pvlA1 ASN 39 HD21 0.12 -0.08 -0.06 -0.04 7.03 6.97 1pvlA1 ASN 39 HD22 0.09 0.34 0.06 -0.04 7.74 8.19 1pvlA1 PHE 40 H 0.12 0.78 0.23 -0.55 8.34 8.93 1pvlA1 PHE 40 HA -0.02 0.15 0.94 -0.75 4.62 4.93 1pvlA1 PHE 40 HB2 -0.00 0.03 0.19 -0.04 3.15 3.33 1pvlA1 PHE 40 HB3 0.04 0.02 0.02 -0.04 3.06 3.10 1pvlA1 PHE 40 HD2 -0.11 0.16 -0.06 -0.04 7.28 7.23 1pvlA1 PHE 40 HE2 -0.73 -0.02 -0.25 -0.04 7.38 6.34 1pvlA1 PHE 40 HZ -0.52 -0.04 -0.30 -0.04 7.32 6.41 1pvlA1 ILE 41 H 0.05 0.96 0.47 -0.55 8.25 9.18 1pvlA1 ILE 41 HA -0.20 0.27 1.09 -0.75 4.18 4.59 1pvlA1 ILE 41 HB -0.30 -0.04 0.17 -0.04 1.89 1.68 1pvlA1 ILE 41 HG12 -0.36 0.07 -0.24 -0.04 1.49 0.92 1pvlA1 ILE 41 HG13 -0.53 -0.05 -0.13 -0.04 1.21 0.46 1pvlA1 ILE 41 HG23 -0.90 -0.03 -0.24 -0.04 0.93 -0.28 1pvlA1 ILE 41 HD13 -0.68 0.01 -0.14 -0.04 0.88 0.03 1pvlA1 LYS 42 H -0.08 0.63 0.35 -0.55 8.42 8.76 1pvlA1 LYS 42 HA 0.07 0.19 1.02 -0.75 4.32 4.84 1pvlA1 LYS 42 HB2 0.14 0.06 -0.03 -0.04 1.87 1.99 1pvlA1 LYS 42 HB3 0.16 -0.04 0.15 -0.04 1.79 2.02 1pvlA1 LYS 42 HG2 0.07 -0.04 -0.30 -0.04 1.46 1.16 1pvlA1 LYS 42 HG3 0.10 0.05 0.01 -0.04 1.46 1.58 1pvlA1 LYS 42 HD2 0.10 0.00 -0.06 -0.04 1.69 1.69 1pvlA1 LYS 42 HD3 0.16 0.05 -0.04 -0.04 1.68 1.81 1pvlA1 LYS 42 HE2 0.24 -0.03 -0.05 -0.04 2.99 3.11 1pvlA1 LYS 42 HE3 0.10 -0.03 -0.09 -0.04 2.99 2.93 1pvlA1 ASP 43 H 0.07 0.35 0.17 -0.55 8.40 8.44 1pvlA1 ASP 43 HA -0.01 0.32 0.98 -0.75 4.63 5.17 1pvlA1 ASP 43 HB2 0.10 0.01 -0.08 -0.04 2.71 2.70 1pvlA1 ASP 43 HB3 0.19 0.11 0.07 -0.04 2.70 3.02 1pvlA1 LYS 44 H -0.03 0.55 0.28 -0.55 8.42 8.67 1pvlA1 LYS 44 HA 0.02 0.11 0.40 -0.75 4.32 4.11 1pvlA1 LYS 44 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.91 1pvlA1 LYS 44 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 1pvlA1 LYS 44 HG2 0.03 0.00 0.06 -0.04 1.46 1.51 1pvlA1 LYS 44 HG3 0.01 0.13 0.16 -0.04 1.46 1.72 1pvlA1 LYS 44 HD2 0.02 -0.03 0.14 -0.04 1.69 1.78 1pvlA1 LYS 44 HD3 0.03 -0.03 0.05 -0.04 1.68 1.69 1pvlA1 LYS 44 HE2 0.03 -0.03 0.02 -0.04 2.99 2.96 1pvlA1 LYS 44 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1pvlA1 SER 45 H -0.14 -0.02 -0.27 -0.55 8.46 7.49 1pvlA1 SER 45 HA 0.06 0.19 0.67 -0.75 4.49 4.66 1pvlA1 SER 45 HB2 0.17 0.04 0.12 -0.04 3.95 4.24 1pvlA1 SER 45 HB3 -0.05 -0.02 0.03 -0.04 3.93 3.85 1pvlA1 TYR 46 H 0.12 0.55 -0.21 -0.55 8.29 8.20 1pvlA1 TYR 46 HA 0.04 0.13 0.89 -0.75 4.56 4.86 1pvlA1 TYR 46 HB2 0.05 -0.13 -0.30 -0.04 3.06 2.64 1pvlA1 TYR 46 HB3 0.08 0.03 0.05 -0.04 2.98 3.10 1pvlA1 TYR 46 HD2 0.11 -0.00 0.04 -0.04 7.15 7.26 1pvlA1 TYR 46 HE2 0.08 -0.00 -0.01 -0.04 6.85 6.88 1pvlA1 ASP 47 H -0.07 0.16 0.11 -0.55 8.40 8.05 1pvlA1 ASP 47 HA -0.07 0.23 0.66 -0.75 4.63 4.70 1pvlA1 ASP 47 HB2 -0.06 -0.03 0.21 -0.04 2.71 2.79 1pvlA1 ASP 47 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 1pvlA1 LYS 48 H -0.59 0.22 -0.39 -0.55 8.42 7.10 1pvlA1 LYS 48 HA -0.22 0.14 1.13 -0.75 4.32 4.62 1pvlA1 LYS 48 HB2 -0.61 -0.01 -0.08 -0.04 1.87 1.13 1pvlA1 LYS 48 HB3 -0.20 0.01 -0.11 -0.04 1.79 1.44 1pvlA1 LYS 48 HG2 -0.24 -0.03 -0.15 -0.04 1.46 1.00 1pvlA1 LYS 48 HG3 -0.59 -0.09 -0.19 -0.04 1.46 0.55 1pvlA1 LYS 48 HD2 -0.01 0.04 -0.09 -0.04 1.69 1.59 1pvlA1 LYS 48 HD3 -0.08 0.00 -0.16 -0.04 1.68 1.41 1pvlA1 LYS 48 HE2 -0.06 -0.04 -0.05 -0.04 2.99 2.80 1pvlA1 LYS 48 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1pvlA1 ASP 49 H -0.11 0.64 0.32 -0.55 8.40 8.71 1pvlA1 ASP 49 HA 0.14 0.18 0.79 -0.75 4.63 4.98 1pvlA1 ASP 49 HB2 0.24 -0.08 0.06 -0.04 2.71 2.89 1pvlA1 ASP 49 HB3 0.55 0.05 0.06 -0.04 2.70 3.32 1pvlA1 THR 50 H 0.20 0.50 0.35 -0.55 8.28 8.78 1pvlA1 THR 50 HA 0.28 0.33 1.12 -0.75 4.39 5.36 1pvlA1 THR 50 HB 0.04 -0.08 0.09 -0.04 4.32 4.33 1pvlA1 THR 50 HG23 0.25 0.00 -0.18 -0.04 1.22 1.25 1pvlA1 LEU 51 H 0.30 0.75 0.28 -0.55 8.37 9.15 1pvlA1 LEU 51 HA -0.10 0.31 1.00 -0.75 4.35 4.81 1pvlA1 LEU 51 HB2 -0.26 0.01 -0.10 -0.04 1.64 1.24 1pvlA1 LEU 51 HB3 0.29 -0.01 0.06 -0.04 1.64 1.94 1pvlA1 LEU 51 HG -0.10 -0.04 -0.36 -0.04 1.64 1.09 1pvlA1 LEU 51 HD13 -0.79 0.04 -0.27 -0.04 0.93 -0.13 1pvlA1 LEU 51 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.58 1pvlA1 ILE 52 H -0.08 0.76 0.17 -0.55 8.25 8.55 1pvlA1 ILE 52 HA 0.09 0.13 0.85 -0.75 4.18 4.51 1pvlA1 ILE 52 HB 0.15 0.01 0.12 -0.04 1.89 2.13 1pvlA1 ILE 52 HG12 0.19 0.01 -0.15 -0.04 1.49 1.50 1pvlA1 ILE 52 HG13 0.12 -0.05 -0.27 -0.04 1.21 0.97 1pvlA1 ILE 52 HG23 0.19 -0.01 -0.18 -0.04 0.93 0.89 1pvlA1 ILE 52 HD13 0.36 0.00 -0.23 -0.04 0.88 0.97 1pvlA1 LEU 53 H 0.02 0.71 0.22 -0.55 8.37 8.77 1pvlA1 LEU 53 HA -0.23 0.34 1.10 -0.75 4.35 4.80 1pvlA1 LEU 53 HB2 -0.27 -0.07 -0.07 -0.04 1.64 1.19 1pvlA1 LEU 53 HB3 -0.07 0.04 0.14 -0.04 1.64 1.71 1pvlA1 LEU 53 HG -0.34 -0.05 -0.14 -0.04 1.64 1.06 1pvlA1 LEU 53 HD13 -0.11 -0.01 -0.47 -0.04 0.93 0.29 1pvlA1 LEU 53 HD23 -1.29 0.03 -0.21 -0.04 0.89 -0.62 1pvlA1 LYS 54 H -0.14 0.57 0.34 -0.55 8.42 8.64 1pvlA1 LYS 54 HA -0.02 0.25 0.97 -0.75 4.32 4.77 1pvlA1 LYS 54 HB2 -0.01 -0.02 0.00 -0.04 1.87 1.80 1pvlA1 LYS 54 HB3 -0.04 -0.08 0.21 -0.04 1.79 1.83 1pvlA1 LYS 54 HG2 -0.04 -0.05 -0.30 -0.04 1.46 1.03 1pvlA1 LYS 54 HG3 -0.06 0.07 -0.04 -0.04 1.46 1.39 1pvlA1 LYS 54 HD2 -0.04 0.05 0.00 -0.04 1.69 1.66 1pvlA1 LYS 54 HD3 -0.03 -0.08 -0.01 -0.04 1.68 1.53 1pvlA1 LYS 54 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.82 1pvlA1 LYS 54 HE3 -0.08 -0.02 0.06 -0.04 2.99 2.91 1pvlA1 ALA 55 H -0.02 0.88 0.38 -0.55 8.40 9.09 1pvlA1 ALA 55 HA 0.04 0.14 0.98 -0.75 4.34 4.75 1pvlA1 ALA 55 HB3 0.18 -0.03 -0.02 -0.04 1.41 1.50 1pvlA1 ALA 56 H 0.07 0.60 0.28 -0.55 8.40 8.81 1pvlA1 ALA 56 HA -0.06 0.44 0.83 -0.75 4.34 4.79 1pvlA1 ALA 56 HB3 -0.05 -0.04 0.12 -0.04 1.41 1.40 1pvlA1 GLY 57 H -0.04 0.23 0.22 -0.55 8.43 8.29 1pvlA1 GLY 57 HA2 0.02 -0.05 0.28 -0.51 4.01 3.75 1pvlA1 GLY 57 HA3 0.11 0.29 1.08 -0.51 4.01 4.98 1pvlA1 ASN 58 H 0.11 0.63 0.39 -0.55 8.53 9.11 1pvlA1 ASN 58 HA -0.05 0.27 1.08 -0.75 4.76 5.30 1pvlA1 ASN 58 HB2 0.01 0.01 -0.26 -0.04 2.88 2.59 1pvlA1 ASN 58 HB3 0.04 -0.09 -0.00 -0.04 2.79 2.70 1pvlA1 ASN 58 HD21 0.14 -0.02 -0.17 -0.04 7.03 6.94 1pvlA1 ASN 58 HD22 0.09 -0.02 -0.31 -0.04 7.74 7.45 1pvlA1 ILE 59 H 0.01 0.64 0.30 -0.55 8.25 8.65 1pvlA1 ILE 59 HA 0.19 0.14 1.15 -0.75 4.18 4.91 1pvlA1 ILE 59 HB 0.14 -0.06 0.17 -0.04 1.89 2.10 1pvlA1 ILE 59 HG12 0.28 0.00 -0.09 -0.04 1.49 1.65 1pvlA1 ILE 59 HG13 0.05 -0.05 -0.39 -0.04 1.21 0.78 1pvlA1 ILE 59 HG23 0.35 0.07 -0.15 -0.04 0.93 1.15 1pvlA1 ILE 59 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 1pvlA1 TYR 60 H 0.27 0.68 0.30 -0.55 8.29 8.99 1pvlA1 TYR 60 HA 0.13 -0.00 0.63 -0.75 4.56 4.56 1pvlA1 TYR 60 HB2 0.09 -0.01 0.22 -0.04 3.06 3.32 1pvlA1 TYR 60 HB3 0.10 0.16 0.21 -0.04 2.98 3.41 1pvlA1 TYR 60 HD2 0.11 0.05 0.02 -0.04 7.15 7.29 1pvlA1 TYR 60 HE2 0.14 0.09 -0.01 -0.04 6.85 7.03 1pvlA1 SER 61 H -0.48 0.67 0.33 -0.55 8.46 8.44 1pvlA1 SER 61 HA 0.09 0.09 0.42 -0.75 4.49 4.33 1pvlA1 SER 61 HB2 0.01 -0.04 -0.06 -0.04 3.95 3.82 1pvlA1 SER 61 HB3 0.02 0.02 -0.29 -0.04 3.93 3.64 1pvlA1 GLY 62 H -1.53 0.09 -0.26 -0.55 8.43 6.18 1pvlA1 GLY 62 HA2 0.17 0.02 0.15 -0.51 4.01 3.84 1pvlA1 GLY 62 HA3 0.00 0.09 0.39 -0.51 4.01 3.98 1pvlA1 TYR 63 H -0.20 -0.02 -0.32 -0.55 8.29 7.21 1pvlA1 TYR 63 HA 0.19 0.20 0.17 -0.75 4.56 4.37 1pvlA1 TYR 63 HB2 0.05 0.10 0.22 -0.04 3.06 3.39 1pvlA1 TYR 63 HB3 0.08 0.04 0.12 -0.04 2.98 3.18 1pvlA1 TYR 63 HD2 0.18 -0.00 -0.00 -0.04 7.15 7.28 1pvlA1 TYR 63 HE2 -0.45 -0.07 -0.06 -0.04 6.85 6.23 1pvlA1 THR 64 H -0.33 0.52 0.32 -0.55 8.28 8.24 1pvlA1 THR 64 HA -0.10 0.14 0.91 -0.75 4.39 4.59 1pvlA1 THR 64 HB -0.10 0.01 0.06 -0.04 4.32 4.25 1pvlA1 THR 64 HG23 0.02 0.04 -0.07 -0.04 1.22 1.16 1pvlA1 LYS 65 H -0.18 0.08 0.12 -0.55 8.42 7.88 1pvlA1 LYS 65 HA -0.48 0.14 0.57 -0.75 4.32 3.80 1pvlA1 LYS 65 HB2 -0.03 0.02 0.13 -0.04 1.87 1.96 1pvlA1 LYS 65 HB3 -0.03 -0.06 0.13 -0.04 1.79 1.79 1pvlA1 LYS 65 HG2 -0.05 -0.10 -0.02 -0.04 1.46 1.25 1pvlA1 LYS 65 HG3 -0.04 0.28 -0.22 -0.04 1.46 1.44 1pvlA1 LYS 65 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.60 1pvlA1 LYS 65 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.57 1pvlA1 LYS 65 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.87 1pvlA1 LYS 65 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1pvlA1 PRO 66 HA 0.06 0.12 0.64 -0.51 4.44 4.75 1pvlA1 PRO 66 HB2 0.31 0.01 -0.02 -0.04 2.28 2.54 1pvlA1 PRO 66 HB3 0.19 0.10 0.02 -0.04 2.02 2.28 1pvlA1 PRO 66 HG2 0.11 0.09 0.06 -0.04 2.03 2.25 1pvlA1 PRO 66 HG3 -0.06 0.02 -0.00 -0.04 2.03 1.95 1pvlA1 PRO 66 HD2 -0.11 0.01 0.24 -0.04 3.68 3.78 1pvlA1 PRO 66 HD3 -0.46 0.19 0.24 -0.04 3.65 3.57 1pvlA1 ASN 67 H 0.08 0.11 0.22 -0.55 8.53 8.40 1pvlA1 ASN 67 HA 0.03 0.16 0.58 -0.75 4.76 4.77 1pvlA1 ASN 67 HB2 0.03 0.09 0.17 -0.04 2.88 3.13 1pvlA1 ASN 67 HB3 0.06 -0.05 0.23 -0.04 2.79 2.99 1pvlA1 ASN 67 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 1pvlA1 ASN 67 HD22 0.02 0.04 0.03 -0.04 7.74 7.80 1pvlA1 PRO 68 HA 0.05 0.12 0.11 -0.51 4.44 4.21 1pvlA1 PRO 68 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 1pvlA1 PRO 68 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 1pvlA1 PRO 68 HG2 0.01 -0.01 0.07 -0.04 2.03 2.05 1pvlA1 PRO 68 HG3 0.01 0.09 0.08 -0.04 2.03 2.16 1pvlA1 PRO 68 HD2 0.02 0.01 0.23 -0.04 3.68 3.89 1pvlA1 PRO 68 HD3 0.02 0.42 0.34 -0.04 3.65 4.39 1pvlA1 LYS 69 H 0.03 0.07 -0.37 -0.55 8.42 7.60 1pvlA1 LYS 69 HA 0.02 0.14 0.54 -0.75 4.32 4.26 1pvlA1 LYS 69 HB2 0.02 -0.01 -0.02 -0.04 1.87 1.83 1pvlA1 LYS 69 HB3 0.02 0.01 0.07 -0.04 1.79 1.85 1pvlA1 LYS 69 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1pvlA1 LYS 69 HG3 0.01 -0.06 -0.08 -0.04 1.46 1.30 1pvlA1 LYS 69 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1pvlA1 LYS 69 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 1pvlA1 LYS 69 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1pvlA1 LYS 69 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1pvlA1 ASP 70 H 0.06 0.39 -0.27 -0.55 8.40 8.03 1pvlA1 ASP 70 HA 0.07 0.04 0.46 -0.75 4.63 4.45 1pvlA1 ASP 70 HB2 0.13 -0.05 0.14 -0.04 2.71 2.89 1pvlA1 ASP 70 HB3 0.13 0.30 0.07 -0.04 2.70 3.16 1pvlA1 THR 71 H 0.08 0.22 0.32 -0.55 8.28 8.35 1pvlA1 THR 71 HA 0.10 -0.04 1.01 -0.75 4.39 4.71 1pvlA1 THR 71 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 1pvlA1 THR 71 HG23 0.03 0.06 -0.03 -0.04 1.22 1.24 1pvlA1 ILE 72 H 0.12 0.13 0.12 -0.55 8.25 8.07 1pvlA1 ILE 72 HA 0.06 0.02 0.47 -0.75 4.18 3.97 1pvlA1 ILE 72 HB 0.14 0.19 0.34 -0.04 1.89 2.52 1pvlA1 ILE 72 HG12 0.05 0.01 0.03 -0.04 1.49 1.55 1pvlA1 ILE 72 HG13 0.06 -0.13 -0.33 -0.04 1.21 0.78 1pvlA1 ILE 72 HG23 0.18 0.01 0.03 -0.04 0.93 1.10 1pvlA1 ILE 72 HD13 0.07 0.01 -0.01 -0.04 0.88 0.92 1pvlA1 SER 73 H 0.21 0.63 0.02 -0.55 8.46 8.77 1pvlA1 SER 73 HA 0.39 0.22 0.76 -0.75 4.49 5.11 1pvlA1 SER 73 HB2 0.28 0.15 0.24 -0.04 3.95 4.58 1pvlA1 SER 73 HB3 0.46 -0.05 0.02 -0.04 3.93 4.32 1pvlA1 SER 74 H 0.32 0.37 0.25 -0.55 8.46 8.85 1pvlA1 SER 74 HA 0.22 0.13 0.54 -0.75 4.49 4.63 1pvlA1 SER 74 HB2 0.21 -0.07 -0.40 -0.04 3.95 3.65 1pvlA1 SER 74 HB3 0.38 0.10 -0.38 -0.04 3.93 3.98 1pvlA1 GLN 75 H 0.27 0.24 0.23 -0.55 8.47 8.67 1pvlA1 GLN 75 HA 0.13 0.24 0.74 -0.75 4.36 4.72 1pvlA1 GLN 75 HB2 0.08 0.07 0.08 -0.04 2.15 2.34 1pvlA1 GLN 75 HB3 0.13 0.04 -0.25 -0.04 2.02 1.90 1pvlA1 GLN 75 HG2 0.10 -0.15 -0.09 -0.04 2.40 2.22 1pvlA1 GLN 75 HG3 0.05 0.02 -0.28 -0.04 2.39 2.15 1pvlA1 GLN 75 HE21 -0.00 0.11 -0.05 -0.04 6.97 6.98 1pvlA1 GLN 75 HE22 0.00 -0.10 -0.06 -0.04 7.69 7.50 1pvlA1 PHE 76 H -0.17 0.60 0.39 -0.55 8.34 8.60 1pvlA1 PHE 76 HA -0.06 0.06 0.43 -0.75 4.62 4.30 1pvlA1 PHE 76 HB2 -0.24 0.39 0.28 -0.04 3.15 3.55 1pvlA1 PHE 76 HB3 -0.20 0.01 0.04 -0.04 3.06 2.87 1pvlA1 PHE 76 HD2 -0.41 0.13 -0.33 -0.04 7.28 6.63 1pvlA1 PHE 76 HE2 -0.80 -0.02 -0.15 -0.04 7.38 6.37 1pvlA1 PHE 76 HZ -0.77 -0.05 -0.09 -0.04 7.32 6.37 1pvlA1 TYR 77 H 0.24 0.16 0.27 -0.55 8.29 8.41 1pvlA1 TYR 77 HA 0.13 0.28 0.94 -0.75 4.56 5.15 1pvlA1 TYR 77 HB2 0.06 -0.05 0.17 -0.04 3.06 3.19 1pvlA1 TYR 77 HB3 0.05 0.08 -0.03 -0.04 2.98 3.05 1pvlA1 TYR 77 HD2 0.03 -0.03 -0.10 -0.04 7.15 7.01 1pvlA1 TYR 77 HE2 0.01 -0.05 -0.08 -0.04 6.85 6.68 1pvlA1 TRP 78 H -0.01 0.45 0.40 -0.55 7.97 8.26 1pvlA1 TRP 78 HA 0.29 0.16 0.60 -0.75 4.62 4.92 1pvlA1 TRP 78 HB2 0.19 0.11 0.10 -0.04 3.23 3.59 1pvlA1 TRP 78 HB3 0.49 0.05 -0.10 -0.04 3.23 3.63 1pvlA1 TRP 78 HD1 0.04 0.07 -0.13 -0.04 7.22 7.15 1pvlA1 TRP 78 HE1 0.19 -0.05 -0.26 -0.04 10.20 10.04 1pvlA1 TRP 78 HE3 0.26 0.15 -0.20 -0.04 7.59 7.76 1pvlA1 TRP 78 HZ2 0.12 -0.02 -0.12 -0.04 7.44 7.38 1pvlA1 TRP 78 HZ3 0.20 0.03 -0.04 -0.04 7.13 7.28 1pvlA1 TRP 78 HH2 0.03 -0.07 -0.08 -0.04 7.19 7.03 1pvlA1 GLY 79 H 0.26 0.54 0.22 -0.55 8.43 8.91 1pvlA1 GLY 79 HA2 -0.29 0.12 0.84 -0.51 4.01 4.17 1pvlA1 GLY 79 HA3 -0.13 0.10 0.49 -0.51 4.01 3.96 1pvlA1 SER 80 H -0.56 0.47 0.50 -0.55 8.46 8.33 1pvlA1 SER 80 HA -0.33 0.10 0.69 -0.75 4.49 4.19 1pvlA1 SER 80 HB2 -0.49 -0.08 0.09 -0.04 3.95 3.43 1pvlA1 SER 80 HB3 -1.53 -0.03 0.06 -0.04 3.93 2.38 1pvlA1 LYS 81 H -0.37 0.41 0.29 -0.55 8.42 8.20 1pvlA1 LYS 81 HA 0.01 0.31 0.86 -0.75 4.32 4.74 1pvlA1 LYS 81 HB2 -0.09 0.03 -0.26 -0.04 1.87 1.50 1pvlA1 LYS 81 HB3 -0.14 -0.08 -0.00 -0.04 1.79 1.53 1pvlA1 LYS 81 HG2 -0.03 0.02 -0.24 -0.04 1.46 1.17 1pvlA1 LYS 81 HG3 0.01 0.01 -0.11 -0.04 1.46 1.33 1pvlA1 LYS 81 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.56 1pvlA1 LYS 81 HD3 -0.05 -0.04 -0.10 -0.04 1.68 1.45 1pvlA1 LYS 81 HE2 -0.01 -0.01 -0.13 -0.04 2.99 2.80 1pvlA1 LYS 81 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.86 1pvlA1 TYR 82 H 0.10 0.56 0.37 -0.55 8.29 8.77 1pvlA1 TYR 82 HA 0.00 0.33 1.20 -0.75 4.56 5.35 1pvlA1 TYR 82 HB2 -0.14 -0.09 0.13 -0.04 3.06 2.92 1pvlA1 TYR 82 HB3 0.11 0.03 0.08 -0.04 2.98 3.15 1pvlA1 TYR 82 HD2 -0.09 0.06 -0.02 -0.04 7.15 7.06 1pvlA1 TYR 82 HE2 -0.15 0.11 -0.17 -0.04 6.85 6.59 1pvlA1 ASN 83 H 0.12 0.71 0.37 -0.55 8.53 9.18 1pvlA1 ASN 83 HA 0.05 0.36 1.16 -0.75 4.76 5.58 1pvlA1 ASN 83 HB2 0.02 -0.02 -0.08 -0.04 2.88 2.76 1pvlA1 ASN 83 HB3 0.04 -0.04 0.02 -0.04 2.79 2.76 1pvlA1 ASN 83 HD21 -0.03 -0.11 -0.18 -0.04 7.03 6.68 1pvlA1 ASN 83 HD22 -0.00 -0.01 -0.16 -0.04 7.74 7.53 1pvlA1 ILE 84 H -0.01 0.62 0.34 -0.55 8.25 8.65 1pvlA1 ILE 84 HA 0.02 0.33 1.14 -0.75 4.18 4.92 1pvlA1 ILE 84 HB -0.47 -0.05 0.15 -0.04 1.89 1.48 1pvlA1 ILE 84 HG12 -0.42 -0.00 -0.09 -0.04 1.49 0.93 1pvlA1 ILE 84 HG13 -0.67 0.06 0.04 -0.04 1.21 0.60 1pvlA1 ILE 84 HG23 0.03 0.00 -0.19 -0.04 0.93 0.73 1pvlA1 ILE 84 HD13 -0.02 -0.03 -0.32 -0.04 0.88 0.47 1pvlA1 SER 85 H 0.16 0.68 0.36 -0.55 8.46 9.11 1pvlA1 SER 85 HA 0.05 0.24 1.26 -0.75 4.49 5.29 1pvlA1 SER 85 HB2 0.06 -0.05 0.02 -0.04 3.95 3.94 1pvlA1 SER 85 HB3 0.00 0.04 -0.04 -0.04 3.93 3.90 1pvlA1 ILE 86 H 0.01 0.70 0.37 -0.55 8.25 8.78 1pvlA1 ILE 86 HA 0.11 0.32 1.02 -0.75 4.18 4.87 1pvlA1 ILE 86 HB 0.10 -0.06 0.13 -0.04 1.89 2.03 1pvlA1 ILE 86 HG12 0.17 0.05 -0.12 -0.04 1.49 1.55 1pvlA1 ILE 86 HG13 0.32 -0.07 -0.47 -0.04 1.21 0.95 1pvlA1 ILE 86 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.79 1pvlA1 ILE 86 HD13 0.30 -0.00 -0.17 -0.04 0.88 0.97 1pvlA1 ASN 87 H 0.06 0.51 0.37 -0.55 8.53 8.93 1pvlA1 ASN 87 HA -0.00 0.22 1.08 -0.75 4.76 5.31 1pvlA1 ASN 87 HB2 -0.03 0.17 0.23 -0.04 2.88 3.21 1pvlA1 ASN 87 HB3 -0.02 -0.07 -0.05 -0.04 2.79 2.61 1pvlA1 ASN 87 HD21 0.01 -0.08 -0.18 -0.04 7.03 6.73 1pvlA1 ASN 87 HD22 -0.01 0.20 -0.28 -0.04 7.74 7.61 1pvlA1 SER 88 H -0.01 0.80 0.38 -0.55 8.46 9.09 1pvlA1 SER 88 HA 0.09 0.30 1.13 -0.75 4.49 5.25 1pvlA1 SER 88 HB2 0.11 -0.07 -0.00 -0.04 3.95 3.95 1pvlA1 SER 88 HB3 0.01 0.03 0.19 -0.04 3.93 4.12 1pvlA1 ASP 89 H 0.07 0.58 0.40 -0.55 8.40 8.89 1pvlA1 ASP 89 HA -0.01 0.17 0.75 -0.75 4.63 4.78 1pvlA1 ASP 89 HB2 0.03 -0.01 -0.06 -0.04 2.71 2.63 1pvlA1 ASP 89 HB3 0.01 -0.11 0.12 -0.04 2.70 2.68 1pvlA1 SER 90 H 0.01 0.16 0.14 -0.55 8.46 8.22 1pvlA1 SER 90 HA 0.02 0.02 0.34 -0.75 4.49 4.11 1pvlA1 SER 90 HB2 0.03 -0.01 -0.12 -0.04 3.95 3.81 1pvlA1 SER 90 HB3 0.06 0.10 -0.02 -0.04 3.93 4.02 1pvlA1 ASN 91 H 0.01 0.10 -0.32 -0.55 8.53 7.77 1pvlA1 ASN 91 HA -0.00 0.00 0.49 -0.75 4.76 4.49 1pvlA1 ASN 91 HB2 0.05 0.43 0.06 -0.04 2.88 3.38 1pvlA1 ASN 91 HB3 0.04 -0.03 0.03 -0.04 2.79 2.79 1pvlA1 ASN 91 HD21 -0.12 0.19 -0.11 -0.04 7.03 6.95 1pvlA1 ASN 91 HD22 0.03 0.42 -0.14 -0.04 7.74 8.00 1pvlA1 ASP 92 H -0.01 0.17 0.12 -0.55 8.40 8.14 1pvlA1 ASP 92 HA -0.00 0.16 0.40 -0.75 4.63 4.44 1pvlA1 ASP 92 HB2 0.01 -0.01 0.12 -0.04 2.71 2.78 1pvlA1 ASP 92 HB3 0.03 0.06 0.13 -0.04 2.70 2.89 1pvlA1 SER 93 H -0.05 -0.00 -0.47 -0.55 8.46 7.39 1pvlA1 SER 93 HA -0.04 0.19 0.72 -0.75 4.49 4.61 1pvlA1 SER 93 HB2 -0.12 0.02 0.07 -0.04 3.95 3.88 1pvlA1 SER 93 HB3 -0.12 -0.09 0.22 -0.04 3.93 3.90 1pvlA1 VAL 94 H -0.06 0.47 -0.20 -0.55 8.24 7.91 1pvlA1 VAL 94 HA -0.18 0.34 1.09 -0.75 4.13 4.63 1pvlA1 VAL 94 HB 0.03 0.04 0.13 -0.04 2.12 2.28 1pvlA1 VAL 94 HG13 0.20 -0.01 -0.23 -0.04 0.97 0.89 1pvlA1 VAL 94 HG23 -0.26 -0.04 -0.15 -0.04 0.95 0.46 1pvlA1 ASN 95 H -0.00 0.58 0.33 -0.55 8.53 8.89 1pvlA1 ASN 95 HA 0.05 0.32 1.22 -0.75 4.76 5.59 1pvlA1 ASN 95 HB2 0.07 -0.07 0.01 -0.04 2.88 2.85 1pvlA1 ASN 95 HB3 0.13 0.10 0.04 -0.04 2.79 3.01 1pvlA1 ASN 95 HD21 0.23 -0.02 -0.05 -0.04 7.03 7.15 1pvlA1 ASN 95 HD22 0.26 0.02 0.06 -0.04 7.74 8.04 1pvlA1 VAL 96 H 0.10 0.74 0.36 -0.55 8.24 8.89 1pvlA1 VAL 96 HA 0.15 0.07 0.65 -0.75 4.13 4.24 1pvlA1 VAL 96 HB 0.13 0.03 0.16 -0.04 2.12 2.40 1pvlA1 VAL 96 HG13 0.21 -0.01 -0.11 -0.04 0.97 1.01 1pvlA1 VAL 96 HG23 0.05 0.00 -0.20 -0.04 0.95 0.76 1pvlA1 VAL 97 H 0.16 0.69 0.47 -0.55 8.24 9.01 1pvlA1 VAL 97 HA 0.12 0.24 1.10 -0.75 4.13 4.83 1pvlA1 VAL 97 HB 0.11 -0.03 0.08 -0.04 2.12 2.23 1pvlA1 VAL 97 HG13 0.12 0.02 -0.18 -0.04 0.97 0.88 1pvlA1 VAL 97 HG23 0.16 -0.00 -0.18 -0.04 0.95 0.88 1pvlA1 ASP 98 H 0.18 0.41 0.34 -0.55 8.40 8.79 1pvlA1 ASP 98 HA -0.11 0.12 0.46 -0.75 4.63 4.34 1pvlA1 ASP 98 HB2 0.05 0.13 -0.35 -0.04 2.71 2.50 1pvlA1 ASP 98 HB3 0.08 -0.06 -0.10 -0.04 2.70 2.59 1pvlA1 TYR 99 H -0.16 0.33 0.16 -0.55 8.29 8.06 1pvlA1 TYR 99 HA 0.28 0.14 0.44 -0.75 4.56 4.66 1pvlA1 TYR 99 HB2 0.53 0.08 0.09 -0.04 3.06 3.71 1pvlA1 TYR 99 HB3 0.19 0.05 0.18 -0.04 2.98 3.35 1pvlA1 TYR 99 HD2 0.16 0.11 -0.37 -0.04 7.15 7.00 1pvlA1 TYR 99 HE2 0.02 0.08 -0.03 -0.04 6.85 6.87 1pvlA1 ALA 100 H 0.57 0.67 0.26 -0.55 8.40 9.35 1pvlA1 ALA 100 HA 0.38 -0.08 0.46 -0.75 4.34 4.34 1pvlA1 ALA 100 HB3 0.13 0.01 -0.12 -0.04 1.41 1.39 1pvlA1 PRO 101 HA 0.23 -0.00 0.38 -0.51 4.44 4.53 1pvlA1 PRO 101 HB2 0.39 0.13 -0.10 -0.04 2.28 2.66 1pvlA1 PRO 101 HB3 0.18 -0.00 0.06 -0.04 2.02 2.21 1pvlA1 PRO 101 HG2 0.32 0.05 0.03 -0.04 2.03 2.39 1pvlA1 PRO 101 HG3 0.07 -0.00 0.01 -0.04 2.03 2.07 1pvlA1 PRO 101 HD2 0.13 0.06 0.17 -0.04 3.68 4.00 1pvlA1 PRO 101 HD3 -0.08 0.22 0.46 -0.04 3.65 4.20 1pvlA1 LYS 102 H 0.20 0.07 0.17 -0.55 8.42 8.30 1pvlA1 LYS 102 HA 0.36 0.18 0.62 -0.75 4.32 4.72 1pvlA1 LYS 102 HB2 -0.01 0.13 0.16 -0.04 1.87 2.11 1pvlA1 LYS 102 HB3 0.07 -0.08 0.13 -0.04 1.79 1.87 1pvlA1 LYS 102 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.38 1pvlA1 LYS 102 HG3 0.04 -0.02 -0.17 -0.04 1.46 1.26 1pvlA1 LYS 102 HD2 -0.09 -0.02 0.04 -0.04 1.69 1.58 1pvlA1 LYS 102 HD3 -0.05 0.02 0.15 -0.04 1.68 1.76 1pvlA1 LYS 102 HE2 -1.05 -0.01 0.02 -0.04 2.99 1.91 1pvlA1 LYS 102 HE3 -0.59 0.19 0.11 -0.04 2.99 2.66 1pvlA1 ASN 103 H 0.17 0.05 0.01 -0.55 8.53 8.22 1pvlA1 ASN 103 HA 0.13 0.22 0.95 -0.75 4.76 5.31 1pvlA1 ASN 103 HB2 0.08 -0.02 0.01 -0.04 2.88 2.92 1pvlA1 ASN 103 HB3 0.07 0.01 0.11 -0.04 2.79 2.94 1pvlA1 ASN 103 HD21 0.04 0.04 -0.08 -0.04 7.03 6.99 1pvlA1 ASN 103 HD22 0.06 -0.08 -0.06 -0.04 7.74 7.63 1pvlA1 GLN 104 H 0.09 0.09 0.16 -0.55 8.47 8.26 1pvlA1 GLN 104 HA 0.12 0.18 0.45 -0.75 4.36 4.35 1pvlA1 GLN 104 HB2 0.04 0.08 0.09 -0.04 2.15 2.32 1pvlA1 GLN 104 HB3 0.05 -0.04 0.19 -0.04 2.02 2.19 1pvlA1 GLN 104 HG2 0.04 -0.03 0.10 -0.04 2.40 2.48 1pvlA1 GLN 104 HG3 0.04 -0.03 -0.05 -0.04 2.39 2.32 1pvlA1 GLN 104 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1pvlA1 GLN 104 HE22 0.02 -0.01 -0.18 -0.04 7.69 7.47 1pvlA1 ASN 105 H 0.11 0.63 0.34 -0.55 8.53 9.07 1pvlA1 ASN 105 HA 0.05 0.05 0.83 -0.75 4.76 4.93 1pvlA1 ASN 105 HB2 0.09 0.16 -0.27 -0.04 2.88 2.82 1pvlA1 ASN 105 HB3 0.12 -0.01 0.11 -0.04 2.79 2.97 1pvlA1 ASN 105 HD21 -0.02 -0.02 0.05 -0.04 7.03 7.01 1pvlA1 ASN 105 HD22 0.02 0.03 0.00 -0.04 7.74 7.76 1pvlA1 GLU 106 H 0.04 0.14 0.14 -0.55 8.60 8.37 1pvlA1 GLU 106 HA 0.12 0.32 1.10 -0.75 4.29 5.07 1pvlA1 GLU 106 HB2 0.15 0.07 0.16 -0.04 2.09 2.43 1pvlA1 GLU 106 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 1pvlA1 GLU 106 HG2 0.04 -0.04 0.00 -0.04 2.34 2.29 1pvlA1 GLU 106 HG3 0.05 -0.01 -0.10 -0.04 2.34 2.24 1pvlA1 GLU 107 H 0.04 -0.00 -0.05 -0.55 8.60 8.04 1pvlA1 GLU 107 HA -0.06 0.07 0.53 -0.75 4.29 4.07 1pvlA1 GLU 107 HB2 -0.01 0.08 0.00 -0.04 2.09 2.12 1pvlA1 GLU 107 HB3 -0.03 -0.03 0.13 -0.04 1.99 2.02 1pvlA1 GLU 107 HG2 -0.05 0.03 0.08 -0.04 2.34 2.36 1pvlA1 GLU 107 HG3 -0.01 -0.12 0.11 -0.04 2.34 2.27 1pvlA1 PHE 108 H -0.06 0.12 0.18 -0.55 8.34 8.03 1pvlA1 PHE 108 HA 0.05 0.11 0.28 -0.75 4.62 4.31 1pvlA1 PHE 108 HB2 0.01 0.02 0.14 -0.04 3.15 3.28 1pvlA1 PHE 108 HB3 0.03 -0.04 0.12 -0.04 3.06 3.12 1pvlA1 PHE 108 HD2 0.04 0.08 -0.01 -0.04 7.28 7.35 1pvlA1 PHE 108 HE2 0.05 0.05 0.08 -0.04 7.38 7.52 1pvlA1 PHE 108 HZ 0.04 0.05 0.07 -0.04 7.32 7.43 1pvlA1 GLN 109 H 0.06 0.14 -0.19 -0.55 8.47 7.93 1pvlA1 GLN 109 HA -0.03 0.30 0.84 -0.75 4.36 4.72 1pvlA1 GLN 109 HB2 0.05 -0.02 -0.19 -0.04 2.15 1.95 1pvlA1 GLN 109 HB3 0.00 -0.06 0.01 -0.04 2.02 1.94 1pvlA1 GLN 109 HG2 -0.06 -0.01 -0.22 -0.04 2.40 2.07 1pvlA1 GLN 109 HG3 -0.04 0.06 -0.21 -0.04 2.39 2.15 1pvlA1 GLN 109 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.87 1pvlA1 GLN 109 HE22 -0.02 0.02 -0.14 -0.04 7.69 7.51 1pvlA1 VAL 110 H -0.36 0.83 0.28 -0.55 8.24 8.44 1pvlA1 VAL 110 HA -0.20 0.09 0.88 -0.75 4.13 4.14 1pvlA1 VAL 110 HB -1.47 0.02 0.13 -0.04 2.12 0.75 1pvlA1 VAL 110 HG13 -0.29 -0.00 -0.16 -0.04 0.97 0.47 1pvlA1 VAL 110 HG23 -0.26 0.01 -0.14 -0.04 0.95 0.52 1pvlA1 GLN 111 H -0.13 0.20 0.09 -0.55 8.47 8.09 1pvlA1 GLN 111 HA -0.13 0.44 0.94 -0.75 4.36 4.86 1pvlA1 GLN 111 HB2 -0.07 -0.10 0.15 -0.04 2.15 2.09 1pvlA1 GLN 111 HB3 -0.07 0.00 -0.03 -0.04 2.02 1.89 1pvlA1 GLN 111 HG2 -0.10 0.13 -0.13 -0.04 2.40 2.26 1pvlA1 GLN 111 HG3 -0.08 -0.06 -0.41 -0.04 2.39 1.80 1pvlA1 GLN 111 HE21 -0.04 0.01 -0.05 -0.04 6.97 6.86 1pvlA1 GLN 111 HE22 -0.05 0.02 -0.08 -0.04 7.69 7.54 1pvlA1 GLN 112 H -0.09 0.56 0.27 -0.55 8.47 8.67 1pvlA1 GLN 112 HA -0.04 0.20 0.95 -0.75 4.36 4.71 1pvlA1 GLN 112 HB2 -0.03 -0.04 -0.06 -0.04 2.15 1.98 1pvlA1 GLN 112 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1pvlA1 GLN 112 HG2 -0.02 0.05 0.00 -0.04 2.40 2.39 1pvlA1 GLN 112 HG3 -0.06 -0.14 -0.49 -0.04 2.39 1.67 1pvlA1 GLN 112 HE21 0.06 -0.09 0.03 -0.04 6.97 6.92 1pvlA1 GLN 112 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1pvlA1 THR 113 H -0.02 0.61 0.33 -0.55 8.28 8.65 1pvlA1 THR 113 HA -0.05 0.21 1.08 -0.75 4.39 4.88 1pvlA1 THR 113 HB -0.03 -0.04 0.03 -0.04 4.32 4.24 1pvlA1 THR 113 HG23 -0.07 0.00 -0.33 -0.04 1.22 0.78 1pvlA1 VAL 114 H -0.03 0.83 0.32 -0.55 8.24 8.81 1pvlA1 VAL 114 HA 0.03 0.25 0.98 -0.75 4.13 4.64 1pvlA1 VAL 114 HB 0.05 0.00 0.08 -0.04 2.12 2.22 1pvlA1 VAL 114 HG13 0.11 -0.00 -0.21 -0.04 0.97 0.83 1pvlA1 VAL 114 HG23 0.06 -0.02 -0.20 -0.04 0.95 0.75 1pvlA1 GLY 115 H 0.04 0.62 0.26 -0.55 8.43 8.80 1pvlA1 GLY 115 HA2 0.04 0.25 1.06 -0.51 4.01 4.85 1pvlA1 GLY 115 HA3 0.03 -0.01 0.22 -0.51 4.01 3.74 1pvlA1 TYR 116 H 0.27 0.64 0.25 -0.55 8.29 8.90 1pvlA1 TYR 116 HA 0.10 0.27 0.95 -0.75 4.56 5.13 1pvlA1 TYR 116 HB2 0.23 0.01 -0.09 -0.04 3.06 3.16 1pvlA1 TYR 116 HB3 0.24 -0.07 0.03 -0.04 2.98 3.14 1pvlA1 TYR 116 HD2 0.10 -0.03 -0.29 -0.04 7.15 6.89 1pvlA1 TYR 116 HE2 0.08 -0.04 -0.18 -0.04 6.85 6.66 1pvlA1 SER 117 H -0.68 0.59 0.17 -0.55 8.46 7.99 1pvlA1 SER 117 HA 0.01 0.17 0.96 -0.75 4.49 4.87 1pvlA1 SER 117 HB2 -0.03 -0.01 0.04 -0.04 3.95 3.91 1pvlA1 SER 117 HB3 -0.04 0.03 -0.20 -0.04 3.93 3.67 1pvlA1 TYR 118 H 0.15 0.17 0.12 -0.55 8.29 8.17 1pvlA1 TYR 118 HA 0.09 -0.04 0.37 -0.75 4.56 4.22 1pvlA1 TYR 118 HB2 0.03 0.02 0.15 -0.04 3.06 3.22 1pvlA1 TYR 118 HB3 -0.02 0.04 0.13 -0.04 2.98 3.09 1pvlA1 TYR 118 HD2 0.02 0.03 -0.30 -0.04 7.15 6.85 1pvlA1 TYR 118 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 1pvlA1 GLY 119 H -0.08 0.07 0.12 -0.55 8.43 8.00 1pvlA1 GLY 119 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 1pvlA1 GLY 119 HA3 -0.02 0.23 0.89 -0.51 4.01 4.60 1pvlA1 GLY 120 H -0.46 0.58 0.06 -0.55 8.43 8.07 1pvlA1 GLY 120 HA2 -0.12 -0.01 0.26 -0.51 4.01 3.62 1pvlA1 GLY 120 HA3 -1.02 0.19 0.81 -0.51 4.01 3.48 1pvlA1 ASP 121 H -0.33 0.12 -0.19 -0.55 8.40 7.45 1pvlA1 ASP 121 HA -0.13 0.11 0.51 -0.75 4.63 4.37 1pvlA1 ASP 121 HB2 -0.15 -0.03 -0.02 -0.04 2.71 2.47 1pvlA1 ASP 121 HB3 -0.09 0.04 -0.12 -0.04 2.70 2.49 1pvlA1 ILE 122 H -0.04 0.19 0.17 -0.55 8.25 8.03 1pvlA1 ILE 122 HA 0.02 0.30 1.01 -0.75 4.18 4.75 1pvlA1 ILE 122 HB 0.04 -0.02 0.08 -0.04 1.89 1.95 1pvlA1 ILE 122 HG12 0.09 0.09 -0.11 -0.04 1.49 1.52 1pvlA1 ILE 122 HG13 0.14 -0.06 -0.13 -0.04 1.21 1.12 1pvlA1 ILE 122 HG23 0.09 0.00 -0.15 -0.04 0.93 0.83 1pvlA1 ILE 122 HD13 0.24 0.01 -0.20 -0.04 0.88 0.89 1pvlA1 ASN 123 H 0.02 0.59 0.24 -0.55 8.53 8.83 1pvlA1 ASN 123 HA -0.00 0.20 0.98 -0.75 4.76 5.18 1pvlA1 ASN 123 HB2 -0.01 0.04 0.05 -0.04 2.88 2.92 1pvlA1 ASN 123 HB3 -0.02 0.00 -0.12 -0.04 2.79 2.61 1pvlA1 ASN 123 HD21 0.00 -0.02 -0.20 -0.04 7.03 6.77 1pvlA1 ASN 123 HD22 -0.00 0.08 -0.45 -0.04 7.74 7.33 1pvlA1 ILE 124 H -0.00 0.22 0.22 -0.55 8.25 8.14 1pvlA1 ILE 124 HA 0.01 0.34 1.02 -0.75 4.18 4.79 1pvlA1 ILE 124 HB 0.01 0.02 -0.13 -0.04 1.89 1.75 1pvlA1 ILE 124 HG12 0.02 -0.06 -0.03 -0.04 1.49 1.39 1pvlA1 ILE 124 HG13 0.01 -0.00 -0.09 -0.04 1.21 1.09 1pvlA1 ILE 124 HG23 0.00 -0.01 0.01 -0.04 0.93 0.89 1pvlA1 ILE 124 HD13 0.03 0.04 -0.05 -0.04 0.88 0.86 1pvlA1 SER 125 H -0.00 0.42 0.33 -0.55 8.46 8.65 1pvlA1 SER 125 HA -0.01 0.06 0.56 -0.75 4.49 4.35 1pvlA1 SER 125 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.03 1pvlA1 SER 125 HB3 -0.01 0.07 -0.08 -0.04 3.93 3.87 1pvlA1 ASN 126 H -0.01 0.09 0.18 -0.55 8.53 8.24 1pvlA1 ASN 126 HA -0.02 0.13 0.79 -0.75 4.76 4.90 1pvlA1 ASN 126 HB2 -0.02 -0.02 0.13 -0.04 2.88 2.94 1pvlA1 ASN 126 HB3 -0.02 0.02 0.12 -0.04 2.79 2.86 1pvlA1 ASN 126 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 1pvlA1 ASN 126 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 1pvlA1 GLY 127 H -0.04 0.61 0.25 -0.55 8.43 8.71 1pvlA1 GLY 127 HA2 -0.04 -0.02 0.26 -0.51 4.01 3.69 1pvlA1 GLY 127 HA3 -0.03 0.09 0.35 -0.51 4.01 3.91 1pvlA1 LEU 128 H -0.04 0.13 -0.02 -0.55 8.37 7.89 1pvlA1 LEU 128 HA -0.05 0.13 0.47 -0.75 4.35 4.15 1pvlA1 LEU 128 HB2 -0.04 -0.02 0.13 -0.04 1.64 1.68 1pvlA1 LEU 128 HB3 -0.04 0.09 -0.01 -0.04 1.64 1.64 1pvlA1 LEU 128 HG -0.05 -0.12 -0.03 -0.04 1.64 1.41 1pvlA1 LEU 128 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.82 1pvlA1 LEU 128 HD23 -0.06 0.02 -0.18 -0.04 0.89 0.63 1pvlA1 SER 129 H -0.04 0.23 -0.11 -0.55 8.46 7.99 1pvlA1 SER 129 HA -0.03 0.09 0.45 -0.75 4.49 4.25 1pvlA1 SER 129 HB2 -0.04 0.00 -0.13 -0.04 3.95 3.74 1pvlA1 SER 129 HB3 -0.03 -0.06 -0.18 -0.04 3.93 3.62 1pvlA1 GLY 130 H -0.03 0.08 0.06 -0.55 8.43 8.00 1pvlA1 GLY 130 HA2 -0.03 0.09 0.29 -0.51 4.01 3.85 1pvlA1 GLY 130 HA3 -0.03 -0.11 0.33 -0.51 4.01 3.68 1pvlA1 GLY 131 H -0.05 0.05 -0.01 -0.55 8.43 7.87 1pvlA1 GLY 131 HA2 -0.09 0.06 0.27 -0.51 4.01 3.74 1pvlA1 GLY 131 HA3 -0.05 0.05 0.38 -0.51 4.01 3.88 1pvlA1 GLY 132 H -0.03 0.33 0.03 -0.55 8.43 8.21 1pvlA1 GLY 132 HA2 -0.01 0.13 0.35 -0.51 4.01 3.96 1pvlA1 GLY 132 HA3 -0.01 0.22 -0.70 -0.51 4.01 3.01 1pvlA1 LYS 136 HA 0.04 -0.05 0.27 -0.75 4.32 3.82 1pvlA1 SER 137 H 0.04 0.16 0.22 -0.55 8.46 8.33 1pvlA1 SER 137 HA 0.12 0.09 0.76 -0.75 4.49 4.71 1pvlA1 SER 137 HB2 0.12 0.19 0.15 -0.04 3.95 4.38 1pvlA1 SER 137 HB3 0.09 -0.04 -0.05 -0.04 3.93 3.89 1pvlA1 PHE 138 H 0.28 0.08 0.14 -0.55 8.34 8.29 1pvlA1 PHE 138 HA 0.03 0.21 0.67 -0.75 4.62 4.78 1pvlA1 PHE 138 HB2 0.01 -0.01 0.01 -0.04 3.15 3.13 1pvlA1 PHE 138 HB3 0.08 -0.08 0.05 -0.04 3.06 3.08 1pvlA1 PHE 138 HD2 0.04 -0.05 -0.17 -0.04 7.28 7.06 1pvlA1 PHE 138 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.20 1pvlA1 PHE 138 HZ -0.01 -0.00 -0.12 -0.04 7.32 7.14 1pvlA1 SER 139 H -0.98 0.34 0.24 -0.55 8.46 7.51 1pvlA1 SER 139 HA -0.36 0.18 0.75 -0.75 4.49 4.31 1pvlA1 SER 139 HB2 -0.15 0.05 -0.13 -0.04 3.95 3.68 1pvlA1 SER 139 HB3 -0.13 -0.02 -0.30 -0.04 3.93 3.45 1pvlA1 GLU 140 H -0.20 0.69 0.31 -0.55 8.60 8.85 1pvlA1 GLU 140 HA -0.18 0.13 0.76 -0.75 4.29 4.24 1pvlA1 GLU 140 HB2 0.02 0.01 -0.12 -0.04 2.09 1.95 1pvlA1 GLU 140 HB3 0.02 -0.04 0.01 -0.04 1.99 1.93 1pvlA1 GLU 140 HG2 0.06 -0.02 -0.12 -0.04 2.34 2.22 1pvlA1 GLU 140 HG3 -0.01 0.10 -0.16 -0.04 2.34 2.22 1pvlA1 THR 141 H -0.08 0.17 0.13 -0.55 8.28 7.95 1pvlA1 THR 141 HA -0.06 0.23 1.19 -0.75 4.39 4.99 1pvlA1 THR 141 HB -0.06 0.07 0.04 -0.04 4.32 4.32 1pvlA1 THR 141 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.94 1pvlA1 ILE 142 H -0.07 0.67 0.34 -0.55 8.25 8.63 1pvlA1 ILE 142 HA -0.10 0.21 0.91 -0.75 4.18 4.44 1pvlA1 ILE 142 HB -0.16 0.17 -0.07 -0.04 1.89 1.79 1pvlA1 ILE 142 HG12 -0.06 -0.00 -0.09 -0.04 1.49 1.29 1pvlA1 ILE 142 HG13 -0.12 -0.18 -0.09 -0.04 1.21 0.78 1pvlA1 ILE 142 HG23 -0.12 -0.01 -0.42 -0.04 0.93 0.35 1pvlA1 ILE 142 HD13 -0.08 0.02 -0.26 -0.04 0.88 0.52 1pvlA1 ASN 143 H -0.10 0.25 0.08 -0.55 8.53 8.22 1pvlA1 ASN 143 HA -0.14 0.32 0.88 -0.75 4.76 5.06 1pvlA1 ASN 143 HB2 -0.07 0.00 -0.18 -0.04 2.88 2.58 1pvlA1 ASN 143 HB3 -0.07 0.01 0.10 -0.04 2.79 2.79 1pvlA1 ASN 143 HD21 -0.04 -0.03 -0.06 -0.04 7.03 6.86 1pvlA1 ASN 143 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.63 1pvlA1 TYR 144 H -0.30 0.52 0.33 -0.55 8.29 8.28 1pvlA1 TYR 144 HA -0.12 0.19 0.89 -0.75 4.56 4.77 1pvlA1 TYR 144 HB2 -0.13 0.09 0.11 -0.04 3.06 3.09 1pvlA1 TYR 144 HB3 -0.30 0.12 -0.06 -0.04 2.98 2.70 1pvlA1 TYR 144 HD2 -0.17 0.08 -0.27 -0.04 7.15 6.75 1pvlA1 TYR 144 HE2 -0.33 0.06 -0.07 -0.04 6.85 6.47 1pvlA1 LYS 145 H 0.11 0.20 0.24 -0.55 8.42 8.41 1pvlA1 LYS 145 HA 0.07 0.21 0.99 -0.75 4.32 4.84 1pvlA1 LYS 145 HB2 0.05 0.00 0.18 -0.04 1.87 2.07 1pvlA1 LYS 145 HB3 0.04 -0.04 0.18 -0.04 1.79 1.93 1pvlA1 LYS 145 HG2 0.02 0.00 -0.01 -0.04 1.46 1.43 1pvlA1 LYS 145 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1pvlA1 LYS 145 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1pvlA1 LYS 145 HD3 0.02 -0.02 0.05 -0.04 1.68 1.69 1pvlA1 LYS 145 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1pvlA1 LYS 145 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1pvlA1 GLN 146 H 0.14 0.68 0.23 -0.55 8.47 8.96 1pvlA1 GLN 146 HA 0.04 0.09 0.53 -0.75 4.36 4.27 1pvlA1 GLN 146 HB2 0.17 -0.07 -0.02 -0.04 2.15 2.18 1pvlA1 GLN 146 HB3 0.33 0.05 -0.22 -0.04 2.02 2.14 1pvlA1 GLN 146 HG2 0.20 -0.05 -0.32 -0.04 2.40 2.20 1pvlA1 GLN 146 HG3 0.22 0.12 -0.19 -0.04 2.39 2.50 1pvlA1 GLN 146 HE21 0.17 0.18 -0.06 -0.04 6.97 7.21 1pvlA1 GLN 146 HE22 0.14 0.35 -0.24 -0.04 7.69 7.89 1pvlA1 GLU 147 H -0.01 0.08 0.14 -0.55 8.60 8.26 1pvlA1 GLU 147 HA -0.18 0.04 0.50 -0.75 4.29 3.90 1pvlA1 GLU 147 HB2 -0.31 0.01 0.23 -0.04 2.09 1.98 1pvlA1 GLU 147 HB3 -0.22 -0.06 0.18 -0.04 1.99 1.85 1pvlA1 GLU 147 HG2 -0.69 0.07 -0.03 -0.04 2.34 1.64 1pvlA1 GLU 147 HG3 -2.73 -0.02 0.15 -0.04 2.34 -0.31 1pvlA1 SER 148 H 0.03 0.17 0.28 -0.55 8.46 8.39 1pvlA1 SER 148 HA 0.15 0.07 0.47 -0.75 4.49 4.43 1pvlA1 SER 148 HB2 0.26 0.16 0.28 -0.04 3.95 4.61 1pvlA1 SER 148 HB3 0.09 -0.08 0.07 -0.04 3.93 3.97 1pvlA1 TYR 149 H 0.36 0.64 -0.25 -0.55 8.29 8.49 1pvlA1 TYR 149 HA 0.16 0.13 0.85 -0.75 4.56 4.95 1pvlA1 TYR 149 HB2 0.05 0.05 -0.13 -0.04 3.06 2.99 1pvlA1 TYR 149 HB3 0.04 -0.04 -0.21 -0.04 2.98 2.73 1pvlA1 TYR 149 HD2 0.08 0.05 -0.50 -0.04 7.15 6.74 1pvlA1 TYR 149 HE2 0.15 0.01 -0.19 -0.04 6.85 6.77 1pvlA1 ARG 150 H 0.15 0.47 0.23 -0.55 8.46 8.76 1pvlA1 ARG 150 HA 0.12 0.23 1.00 -0.75 4.34 4.93 1pvlA1 ARG 150 HB2 -0.17 0.00 -0.12 -0.04 1.90 1.57 1pvlA1 ARG 150 HB3 -0.16 0.02 0.02 -0.04 1.80 1.64 1pvlA1 ARG 150 HG2 -0.07 -0.01 -0.36 -0.04 1.67 1.20 1pvlA1 ARG 150 HG3 -0.04 -0.02 -0.17 -0.04 1.67 1.40 1pvlA1 ARG 150 HD2 -0.51 -0.02 -0.09 -0.04 3.22 2.55 1pvlA1 ARG 150 HD3 -0.68 0.01 -0.09 -0.04 3.22 2.42 1pvlA1 THR 151 H 0.15 0.75 0.40 -0.55 8.28 9.03 1pvlA1 THR 151 HA 0.21 0.34 1.01 -0.75 4.39 5.19 1pvlA1 THR 151 HB 0.27 -0.05 0.22 -0.04 4.32 4.73 1pvlA1 THR 151 HG23 0.49 -0.01 -0.12 -0.04 1.22 1.54 1pvlA1 SER 152 H 0.18 0.65 0.42 -0.55 8.46 9.17 1pvlA1 SER 152 HA 0.12 0.04 0.66 -0.75 4.49 4.55 1pvlA1 SER 152 HB2 0.04 0.01 0.10 -0.04 3.95 4.05 1pvlA1 SER 152 HB3 0.04 0.03 -0.12 -0.04 3.93 3.83 1pvlA1 LEU 153 H 0.05 0.09 0.09 -0.55 8.37 8.06 1pvlA1 LEU 153 HA -0.16 0.19 0.79 -0.75 4.35 4.43 1pvlA1 LEU 153 HB2 -0.02 -0.06 0.11 -0.04 1.64 1.63 1pvlA1 LEU 153 HB3 -0.20 0.10 0.08 -0.04 1.64 1.57 1pvlA1 LEU 153 HG 0.07 0.07 0.01 -0.04 1.64 1.76 1pvlA1 LEU 153 HD13 -0.66 0.03 0.05 -0.04 0.93 0.31 1pvlA1 LEU 153 HD23 0.24 -0.03 -0.39 -0.04 0.89 0.66 1pvlA1 ASP 154 H -0.29 0.72 0.23 -0.55 8.40 8.52 1pvlA1 ASP 154 HA -0.07 0.05 0.35 -0.75 4.63 4.21 1pvlA1 ASP 154 HB2 -0.17 -0.02 -0.18 -0.04 2.71 2.31 1pvlA1 ASP 154 HB3 -0.20 -0.07 0.03 -0.04 2.70 2.41 1pvlA1 LYS 155 H -0.05 0.14 0.13 -0.55 8.42 8.10 1pvlA1 LYS 155 HA -0.04 0.17 0.37 -0.75 4.32 4.06 1pvlA1 LYS 155 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 1pvlA1 LYS 155 HB3 -0.02 0.04 0.13 -0.04 1.79 1.89 1pvlA1 ARG 156 H -0.08 -0.05 -0.52 -0.55 8.46 7.27 1pvlA1 ARG 156 HA -0.03 0.19 0.61 -0.75 4.34 4.36 1pvlA1 ARG 156 HB2 -0.07 -0.05 -0.13 -0.04 1.90 1.61 1pvlA1 ARG 156 HB3 -0.04 0.01 -0.01 -0.04 1.80 1.71 1pvlA1 ARG 156 HG2 -0.02 0.07 -0.10 -0.04 1.67 1.58 1pvlA1 ARG 156 HG3 -0.03 -0.09 -0.13 -0.04 1.67 1.38 1pvlA1 ARG 156 HD2 -0.02 0.01 -0.08 -0.04 3.22 3.10 1pvlA1 ARG 156 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 1pvlA1 THR 157 H -0.13 0.34 -0.31 -0.55 8.28 7.62 1pvlA1 THR 157 HA -0.20 0.17 0.37 -0.75 4.39 3.98 1pvlA1 THR 157 HB -0.19 0.03 0.12 -0.04 4.32 4.25 1pvlA1 THR 157 HG23 -0.49 0.01 0.09 -0.04 1.22 0.79 1pvlA1 ASN 158 H -0.05 0.62 0.47 -0.55 8.53 9.02 1pvlA1 ASN 158 HA 0.10 0.13 0.50 -0.75 4.76 4.74 1pvlA1 ASN 158 HB2 0.32 -0.13 0.26 -0.04 2.88 3.29 1pvlA1 ASN 158 HB3 0.11 0.23 -0.06 -0.04 2.79 3.03 1pvlA1 ASN 158 HD21 0.10 -0.02 0.01 -0.04 7.03 7.07 1pvlA1 ASN 158 HD22 0.26 0.04 0.02 -0.04 7.74 8.02 1pvlA1 PHE 159 H 0.76 0.16 0.21 -0.55 8.34 8.92 1pvlA1 PHE 159 HA 0.04 0.21 0.54 -0.75 4.62 4.66 1pvlA1 PHE 159 HB2 0.03 0.04 0.18 -0.04 3.15 3.36 1pvlA1 PHE 159 HB3 0.02 0.02 0.18 -0.04 3.06 3.25 1pvlA1 PHE 159 HD2 0.01 -0.05 0.12 -0.04 7.28 7.32 1pvlA1 PHE 159 HE2 0.00 0.01 0.03 -0.04 7.38 7.39 1pvlA1 PHE 159 HZ 0.00 -0.01 0.02 -0.04 7.32 7.29 1pvlA1 LYS 160 H -0.21 0.01 -0.19 -0.55 8.42 7.48 1pvlA1 LYS 160 HA -0.15 0.24 1.08 -0.75 4.32 4.74 1pvlA1 LYS 160 HB2 -0.39 -0.03 0.02 -0.04 1.87 1.43 1pvlA1 LYS 160 HB3 -0.24 0.17 0.24 -0.04 1.79 1.92 1pvlA1 LYS 160 HG2 -1.93 -0.14 -0.15 -0.04 1.46 -0.80 1pvlA1 LYS 160 HG3 -0.75 -0.03 0.01 -0.04 1.46 0.65 1pvlA1 LYS 160 HD2 -0.22 0.01 0.03 -0.04 1.69 1.47 1pvlA1 LYS 160 HD3 -0.27 0.19 0.03 -0.04 1.68 1.59 1pvlA1 LYS 160 HE2 -0.36 -0.06 -0.03 -0.04 2.99 2.49 1pvlA1 LYS 160 HE3 -0.22 -0.12 -0.00 -0.04 2.99 2.61 1pvlA1 LYS 161 H -0.07 0.19 0.01 -0.55 8.42 8.00 1pvlA1 LYS 161 HA -0.06 0.25 0.88 -0.75 4.32 4.63 1pvlA1 LYS 161 HB2 -0.07 0.02 -0.06 -0.04 1.87 1.72 1pvlA1 LYS 161 HB3 -0.08 0.06 -0.02 -0.04 1.79 1.72 1pvlA1 LYS 161 HG2 -0.14 0.04 -0.43 -0.04 1.46 0.90 1pvlA1 LYS 161 HG3 -0.06 0.03 -0.07 -0.04 1.46 1.31 1pvlA1 LYS 161 HD2 -0.05 -0.01 -0.16 -0.04 1.69 1.43 1pvlA1 LYS 161 HD3 -0.07 0.08 -0.28 -0.04 1.68 1.36 1pvlA1 LYS 161 HE2 -0.08 -0.09 -0.23 -0.04 2.99 2.55 1pvlA1 LYS 161 HE3 -0.14 -0.05 -0.48 -0.04 2.99 2.28 1pvlA1 ILE 162 H -0.14 0.74 0.40 -0.55 8.25 8.70 1pvlA1 ILE 162 HA -0.50 0.17 1.08 -0.75 4.18 4.17 1pvlA1 ILE 162 HB -0.42 -0.04 0.01 -0.04 1.89 1.40 1pvlA1 ILE 162 HG12 -0.21 0.09 -0.10 -0.04 1.49 1.23 1pvlA1 ILE 162 HG13 -0.10 -0.09 -0.24 -0.04 1.21 0.74 1pvlA1 ILE 162 HG23 -1.39 0.01 0.00 -0.04 0.93 -0.48 1pvlA1 ILE 162 HD13 0.15 0.01 0.02 -0.04 0.88 1.02 1pvlA1 GLY 163 H -0.78 0.27 0.26 -0.55 8.43 7.64 1pvlA1 GLY 163 HA2 -0.26 0.35 0.96 -0.51 4.01 4.55 1pvlA1 GLY 163 HA3 -0.25 -0.06 0.31 -0.51 4.01 3.50 1pvlA1 TRP 164 H 0.08 0.67 0.38 -0.55 7.97 8.56 1pvlA1 TRP 164 HA -0.10 0.21 1.12 -0.75 4.62 5.09 1pvlA1 TRP 164 HB2 -0.87 -0.04 0.11 -0.04 3.23 2.39 1pvlA1 TRP 164 HB3 -0.18 0.04 -0.00 -0.04 3.23 3.05 1pvlA1 TRP 164 HD1 0.20 -0.03 -0.14 -0.04 7.22 7.21 1pvlA1 TRP 164 HE1 0.30 0.36 -0.23 -0.04 10.20 10.59 1pvlA1 TRP 164 HE3 -0.45 0.20 -0.05 -0.04 7.59 7.24 1pvlA1 TRP 164 HZ2 0.27 -0.02 -0.13 -0.04 7.44 7.52 1pvlA1 TRP 164 HZ3 -0.06 -0.01 -0.28 -0.04 7.13 6.75 1pvlA1 TRP 164 HH2 0.10 -0.01 -0.39 -0.04 7.19 6.85 1pvlA1 ASP 165 H 0.12 0.74 0.35 -0.55 8.40 9.07 1pvlA1 ASP 165 HA 0.06 0.27 1.08 -0.75 4.63 5.29 1pvlA1 ASP 165 HB2 0.05 0.01 0.09 -0.04 2.71 2.81 1pvlA1 ASP 165 HB3 0.04 0.02 -0.01 -0.04 2.70 2.70 1pvlA1 VAL 166 H 0.10 0.77 0.32 -0.55 8.24 8.88 1pvlA1 VAL 166 HA 0.13 0.31 0.87 -0.75 4.13 4.68 1pvlA1 VAL 166 HB -0.12 -0.05 0.17 -0.04 2.12 2.08 1pvlA1 VAL 166 HG13 -0.27 -0.00 -0.19 -0.04 0.97 0.47 1pvlA1 VAL 166 HG23 0.14 -0.01 -0.24 -0.04 0.95 0.81 1pvlA1 GLU 167 H 0.12 0.58 0.25 -0.55 8.60 9.00 1pvlA1 GLU 167 HA 0.14 0.26 1.21 -0.75 4.29 5.15 1pvlA1 GLU 167 HB2 0.04 -0.10 -0.03 -0.04 2.09 1.96 1pvlA1 GLU 167 HB3 0.04 0.00 0.06 -0.04 1.99 2.05 1pvlA1 GLU 167 HG2 0.01 0.28 -0.00 -0.04 2.34 2.58 1pvlA1 GLU 167 HG3 -0.01 0.02 0.12 -0.04 2.34 2.43 1pvlA1 ALA 168 H -0.11 0.64 0.36 -0.55 8.40 8.74 1pvlA1 ALA 168 HA -1.49 0.03 0.39 -0.75 4.34 2.51 1pvlA1 ALA 168 HB3 0.07 -0.02 0.13 -0.04 1.41 1.56 1pvlA1 HIS 169 H -0.14 0.49 0.44 -0.55 8.41 8.65 1pvlA1 HIS 169 HA -0.02 0.12 1.06 -0.75 4.63 5.03 1pvlA1 HIS 169 HB2 0.01 0.07 -0.16 -0.04 3.26 3.13 1pvlA1 HIS 169 HB3 0.04 0.04 -0.12 -0.04 3.20 3.10 1pvlA1 HIS 169 HD2 0.02 0.03 0.09 -0.04 6.97 7.06 1pvlA1 HIS 169 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.65 1pvlA1 LYS 170 H 0.04 0.54 0.22 -0.55 8.42 8.67 1pvlA1 LYS 170 HA -0.11 0.17 0.69 -0.75 4.32 4.32 1pvlA1 LYS 170 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1pvlA1 LYS 170 HB3 -0.14 0.08 -0.08 -0.04 1.79 1.60 1pvlA1 LYS 170 HG2 0.17 0.03 0.03 -0.04 1.46 1.65 1pvlA1 LYS 170 HG3 0.16 -0.08 0.24 -0.04 1.46 1.74 1pvlA1 LYS 170 HD2 0.15 -0.02 0.04 -0.04 1.69 1.81 1pvlA1 LYS 170 HD3 0.17 0.02 -0.04 -0.04 1.68 1.79 1pvlA1 LYS 170 HE2 0.32 0.09 -0.00 -0.04 2.99 3.35 1pvlA1 LYS 170 HE3 0.50 -0.12 0.08 -0.04 2.99 3.41 1pvlA1 ILE 171 H -0.04 0.81 0.18 -0.55 8.25 8.65 1pvlA1 ILE 171 HA 0.01 0.14 1.04 -0.75 4.18 4.61 1pvlA1 ILE 171 HB -0.16 -0.05 0.01 -0.04 1.89 1.65 1pvlA1 ILE 171 HG12 0.04 0.05 -0.03 -0.04 1.49 1.51 1pvlA1 ILE 171 HG13 -0.06 -0.08 -0.12 -0.04 1.21 0.91 1pvlA1 ILE 171 HG23 -0.15 0.03 -0.12 -0.04 0.93 0.64 1pvlA1 ILE 171 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1pvlA1 MET 172 H 0.03 0.18 0.22 -0.55 8.47 8.35 1pvlA1 MET 172 HA 0.06 0.21 0.83 -0.75 4.52 4.87 1pvlA1 MET 172 HB2 0.05 -0.01 0.07 -0.04 2.15 2.22 1pvlA1 MET 172 HB3 0.06 -0.06 -0.09 -0.04 2.03 1.90 1pvlA1 MET 172 HG2 0.04 0.03 -0.02 -0.04 2.63 2.63 1pvlA1 MET 172 HG3 0.05 -0.01 -0.05 -0.04 2.56 2.50 1pvlA1 MET 172 HE3 0.00 0.04 -0.44 -0.04 2.10 1.66 1pvlA1 ASN 173 H 0.21 0.80 0.21 -0.55 8.53 9.20 1pvlA1 ASN 173 HA 0.07 0.15 0.89 -0.75 4.76 5.12 1pvlA1 ASN 173 HB2 0.03 0.27 0.00 -0.04 2.88 3.14 1pvlA1 ASN 173 HB3 0.23 -0.09 0.12 -0.04 2.79 3.01 1pvlA1 ASN 173 HD21 -0.09 0.51 -0.08 -0.04 7.03 7.33 1pvlA1 ASN 173 HD22 -0.18 0.15 -0.16 -0.04 7.74 7.51 1pvlA1 ASN 174 H 0.07 0.20 0.05 -0.55 8.53 8.31 1pvlA1 ASN 174 HA 0.09 0.01 0.35 -0.75 4.76 4.45 1pvlA1 ASN 174 HB2 0.04 0.06 -0.35 -0.04 2.88 2.60 1pvlA1 ASN 174 HB3 0.13 0.01 0.26 -0.04 2.79 3.15 1pvlA1 ASN 174 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 1pvlA1 ASN 174 HD22 0.06 0.01 0.05 -0.04 7.74 7.81 1pvlA1 GLY 175 H 0.11 0.07 -0.20 -0.55 8.43 7.86 1pvlA1 GLY 175 HA2 0.06 -0.03 0.26 -0.51 4.01 3.79 1pvlA1 GLY 175 HA3 0.10 0.08 0.44 -0.51 4.01 4.13 1pvlA1 TRP 176 H 0.40 0.58 -0.52 -0.55 7.97 7.88 1pvlA1 TRP 176 HA -0.04 0.14 0.79 -0.75 4.62 4.76 1pvlA1 TRP 176 HB2 0.15 0.18 0.10 -0.04 3.23 3.62 1pvlA1 TRP 176 HB3 0.12 -0.08 0.02 -0.04 3.23 3.26 1pvlA1 TRP 176 HD1 0.02 0.31 -0.03 -0.04 7.22 7.48 1pvlA1 TRP 176 HE1 0.00 -0.03 0.00 -0.04 10.20 10.13 1pvlA1 TRP 176 HE3 0.11 -0.02 0.00 -0.04 7.59 7.65 1pvlA1 TRP 176 HZ2 -0.01 -0.02 0.00 -0.04 7.44 7.37 1pvlA1 TRP 176 HZ3 0.04 -0.04 0.00 -0.04 7.13 7.10 1pvlA1 TRP 176 HH2 -0.01 -0.03 0.00 -0.04 7.19 7.11 1pvlA1 GLY 177 H -0.16 0.25 0.16 -0.55 8.43 8.13 1pvlA1 GLY 177 HA2 -1.14 0.04 0.03 -0.51 4.01 2.43 1pvlA1 GLY 177 HA3 -0.30 0.14 0.82 -0.51 4.01 4.16 1pvlA1 PRO 178 HA -0.13 0.16 0.19 -0.51 4.44 4.15 1pvlA1 PRO 178 HB2 -0.10 0.03 0.00 -0.04 2.28 2.17 1pvlA1 PRO 178 HB3 -0.05 0.03 -0.06 -0.04 2.02 1.90 1pvlA1 PRO 178 HG2 -0.12 0.03 0.09 -0.04 2.03 1.99 1pvlA1 PRO 178 HG3 -0.07 0.03 0.07 -0.04 2.03 2.01 1pvlA1 PRO 178 HD2 -0.11 0.10 0.30 -0.04 3.68 3.93 1pvlA1 PRO 178 HD3 -0.08 0.08 0.16 -0.04 3.65 3.77 1pvlA1 TYR 179 H -0.01 0.87 0.31 -0.55 8.29 8.92 1pvlA1 TYR 179 HA -0.03 0.18 0.93 -0.75 4.56 4.88 1pvlA1 TYR 179 HB2 -0.18 0.16 0.10 -0.04 3.06 3.09 1pvlA1 TYR 179 HB3 -0.11 -0.10 0.13 -0.04 2.98 2.86 1pvlA1 TYR 179 HD2 -0.02 0.07 -0.02 -0.04 7.15 7.15 1pvlA1 TYR 179 HE2 0.12 0.05 -0.19 -0.04 6.85 6.79 1pvlA1 GLY 180 H 0.13 0.13 0.19 -0.55 8.43 8.34 1pvlA1 GLY 180 HA2 0.02 0.19 0.59 -0.51 4.01 4.31 1pvlA1 GLY 180 HA3 0.04 0.10 0.23 -0.51 4.01 3.87 1pvlA1 ARG 181 H 0.12 0.27 0.09 -0.55 8.46 8.39 1pvlA1 ARG 181 HA 0.29 0.09 0.28 -0.75 4.34 4.24 1pvlA1 ARG 181 HB2 0.08 0.03 0.04 -0.04 1.90 2.01 1pvlA1 ARG 181 HB3 0.10 -0.00 0.03 -0.04 1.80 1.89 1pvlA1 ARG 181 HG2 0.25 -0.01 0.03 -0.04 1.67 1.90 1pvlA1 ARG 181 HG3 0.18 0.02 0.09 -0.04 1.67 1.92 1pvlA1 ARG 181 HD2 -0.03 0.11 0.07 -0.04 3.22 3.33 1pvlA1 ARG 181 HD3 0.02 0.02 0.02 -0.04 3.22 3.23 1pvlA1 ASP 182 H 0.08 0.03 -0.30 -0.55 8.40 7.67 1pvlA1 ASP 182 HA 0.06 0.27 0.82 -0.75 4.63 5.03 1pvlA1 ASP 182 HB2 0.06 -0.02 0.01 -0.04 2.71 2.71 1pvlA1 ASP 182 HB3 0.05 0.02 0.14 -0.04 2.70 2.87 1pvlA1 SER 183 H 0.11 0.29 -0.16 -0.55 8.46 8.15 1pvlA1 SER 183 HA 0.16 0.05 0.40 -0.75 4.49 4.34 1pvlA1 SER 183 HB2 0.15 -0.07 0.11 -0.04 3.95 4.10 1pvlA1 SER 183 HB3 0.31 0.09 0.04 -0.04 3.93 4.32 1pvlA1 TYR 184 H 0.24 0.16 0.22 -0.55 8.29 8.35 1pvlA1 TYR 184 HA 0.08 0.16 0.83 -0.75 4.56 4.88 1pvlA1 TYR 184 HB2 0.04 0.11 -0.08 -0.04 3.06 3.10 1pvlA1 TYR 184 HB3 0.05 -0.03 0.11 -0.04 2.98 3.07 1pvlA1 TYR 184 HD2 0.03 0.03 -0.08 -0.04 7.15 7.08 1pvlA1 TYR 184 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 1pvlA1 HIS 185 H -0.29 0.28 0.04 -0.55 8.41 7.89 1pvlA1 HIS 185 HA -0.35 0.13 0.69 -0.75 4.63 4.35 1pvlA1 HIS 185 HB2 0.02 0.12 -0.10 -0.04 3.26 3.26 1pvlA1 HIS 185 HB3 -0.01 0.03 0.10 -0.04 3.20 3.27 1pvlA1 HIS 185 HD2 0.16 0.08 0.04 -0.04 6.97 7.20 1pvlA1 HIS 185 HE1 0.01 0.08 0.05 -0.04 7.75 7.84 1pvlA1 SER 186 H -0.58 0.19 0.12 -0.55 8.46 7.65 1pvlA1 SER 186 HA -0.16 0.11 0.38 -0.75 4.49 4.06 1pvlA1 SER 186 HB2 -0.02 0.06 0.07 -0.04 3.95 4.02 1pvlA1 SER 186 HB3 -0.05 0.02 0.11 -0.04 3.93 3.97 1pvlA1 THR 187 H 0.37 -0.07 -0.24 -0.55 8.28 7.79 1pvlA1 THR 187 HA -0.10 0.26 0.93 -0.75 4.39 4.72 1pvlA1 THR 187 HB -0.32 -0.08 0.11 -0.04 4.32 3.99 1pvlA1 THR 187 HG23 -1.03 0.02 -0.08 -0.04 1.22 0.09 1pvlA1 TYR 188 H -0.09 -0.05 0.01 -0.55 8.29 7.60 1pvlA1 TYR 188 HA 0.06 0.31 0.79 -0.75 4.56 4.96 1pvlA1 TYR 188 HB2 -0.47 -0.02 0.03 -0.04 3.06 2.55 1pvlA1 TYR 188 HB3 -0.13 0.01 0.08 -0.04 2.98 2.90 1pvlA1 TYR 188 HD2 -0.48 0.17 0.04 -0.04 7.15 6.85 1pvlA1 TYR 188 HE2 -0.33 0.01 -0.01 -0.04 6.85 6.49 1pvlA1 GLY 189 H 0.06 0.37 -0.14 -0.55 8.43 8.18 1pvlA1 GLY 189 HA2 0.05 -0.00 0.36 -0.51 4.01 3.90 1pvlA1 GLY 189 HA3 0.06 0.30 0.57 -0.51 4.01 4.44 1pvlA1 ASN 190 H 0.01 0.40 0.16 -0.55 8.53 8.56 1pvlA1 ASN 190 HA 0.04 0.06 0.52 -0.75 4.76 4.63 1pvlA1 ASN 190 HB2 0.03 0.17 0.11 -0.04 2.88 3.14 1pvlA1 ASN 190 HB3 -0.01 -0.12 -0.00 -0.04 2.79 2.62 1pvlA1 ASN 190 HD21 0.09 0.26 0.02 -0.04 7.03 7.36 1pvlA1 ASN 190 HD22 0.07 0.12 -0.09 -0.04 7.74 7.80 1pvlA1 GLU 191 H -0.19 0.19 -0.03 -0.55 8.60 8.02 1pvlA1 GLU 191 HA -0.01 0.21 0.71 -0.75 4.29 4.45 1pvlA1 GLU 191 HB2 -0.40 -0.00 -0.04 -0.04 2.09 1.61 1pvlA1 GLU 191 HB3 -0.27 0.02 0.05 -0.04 1.99 1.75 1pvlA1 GLU 191 HG2 -0.05 0.09 -0.20 -0.04 2.34 2.14 1pvlA1 GLU 191 HG3 -0.05 0.08 -0.31 -0.04 2.34 2.02 1pvlA1 MET 192 H -0.34 0.08 -0.41 -0.55 8.47 7.25 1pvlA1 MET 192 HA -0.77 0.05 0.21 -0.75 4.52 3.26 1pvlA1 MET 192 HB2 -0.36 -0.04 -0.01 -0.04 2.15 1.70 1pvlA1 MET 192 HB3 -0.66 -0.00 -0.08 -0.04 2.03 1.24 1pvlA1 MET 192 HG2 -2.56 0.05 -0.39 -0.04 2.63 -0.31 1pvlA1 MET 192 HG3 -0.72 0.02 -0.16 -0.04 2.56 1.66 1pvlA1 MET 192 HE3 -0.30 0.00 -0.20 -0.04 2.10 1.56 1pvlA1 PHE 193 H -0.80 0.09 -0.30 -0.55 8.34 6.78 1pvlA1 PHE 193 HA -0.26 0.27 0.83 -0.75 4.62 4.70 1pvlA1 PHE 193 HB2 -1.21 0.01 -0.03 -0.04 3.15 1.87 1pvlA1 PHE 193 HB3 -0.18 -0.01 0.11 -0.04 3.06 2.94 1pvlA1 PHE 193 HD2 -0.74 0.03 -0.10 -0.04 7.28 6.44 1pvlA1 PHE 193 HE2 -1.62 -0.00 -0.10 -0.04 7.38 5.62 1pvlA1 PHE 193 HZ -0.72 -0.03 -0.09 -0.04 7.32 6.44 1pvlA1 LEU 194 H -0.04 0.34 -0.34 -0.55 8.37 7.78 1pvlA1 LEU 194 HA 0.25 0.14 0.38 -0.75 4.35 4.37 1pvlA1 LEU 194 HB2 0.07 -0.06 0.02 -0.04 1.64 1.63 1pvlA1 LEU 194 HB3 -0.08 0.00 -0.28 -0.04 1.64 1.24 1pvlA1 LEU 194 HG 0.16 0.03 -0.14 -0.04 1.64 1.65 1pvlA1 LEU 194 HD13 0.05 -0.03 -0.32 -0.04 0.93 0.59 1pvlA1 LEU 194 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.73 1pvlA1 GLY 195 H -0.20 0.56 -0.05 -0.55 8.43 8.19 1pvlA1 GLY 195 HA2 -0.09 0.05 -0.01 -0.51 4.01 3.45 1pvlA1 GLY 195 HA3 -0.22 -0.03 -0.05 -0.51 4.01 3.20 1pvlA1 SER 196 H -0.30 0.29 0.06 -0.55 8.46 7.96 1pvlA1 SER 196 HA -0.19 0.22 0.63 -0.75 4.49 4.40 1pvlA1 SER 196 HB2 -0.11 0.16 -0.16 -0.04 3.95 3.80 1pvlA1 SER 196 HB3 -0.12 -0.08 -0.03 -0.04 3.93 3.67 1pvlA1 ARG 197 H -0.16 0.21 0.10 -0.55 8.46 8.05 1pvlA1 ARG 197 HA 0.19 0.14 0.47 -0.75 4.34 4.38 1pvlA1 ARG 197 HB2 -0.17 -0.01 0.07 -0.04 1.90 1.75 1pvlA1 ARG 197 HB3 -0.10 0.04 0.08 -0.04 1.80 1.78 1pvlA1 ARG 197 HG2 -0.68 0.09 0.01 -0.04 1.67 1.04 1pvlA1 ARG 197 HG3 -0.45 -0.03 0.02 -0.04 1.67 1.17 1pvlA1 ARG 197 HD2 -0.56 -0.00 0.02 -0.04 3.22 2.64 1pvlA1 ARG 197 HD3 -1.36 0.01 0.00 -0.04 3.22 1.83 1pvlA1 GLN 198 H 0.11 0.03 -0.17 -0.55 8.47 7.90 1pvlA1 GLN 198 HA 0.48 0.31 0.99 -0.75 4.36 5.39 1pvlA1 GLN 198 HB2 0.11 -0.05 0.03 -0.04 2.15 2.21 1pvlA1 GLN 198 HB3 0.19 0.06 0.15 -0.04 2.02 2.38 1pvlA1 GLN 198 HG2 0.10 -0.12 -0.16 -0.04 2.40 2.17 1pvlA1 GLN 198 HG3 0.11 0.01 -0.01 -0.04 2.39 2.46 1pvlA1 GLN 198 HE21 0.25 0.52 0.34 -0.04 6.97 8.04 1pvlA1 GLN 198 HE22 0.31 -0.08 0.11 -0.04 7.69 7.99 1pvlA1 SER 199 H 0.23 0.15 -0.37 -0.55 8.46 7.92 1pvlA1 SER 199 HA 0.04 -0.02 0.28 -0.75 4.49 4.04 1pvlA1 SER 199 HB2 -0.17 -0.04 0.04 -0.04 3.95 3.74 1pvlA1 SER 199 HB3 -0.41 0.12 0.01 -0.04 3.93 3.61 1pvlA1 ASN 200 H -0.00 0.06 0.14 -0.55 8.53 8.18 1pvlA1 ASN 200 HA -0.11 0.18 0.59 -0.75 4.76 4.67 1pvlA1 ASN 200 HB2 -0.02 0.02 0.09 -0.04 2.88 2.93 1pvlA1 ASN 200 HB3 -0.03 -0.04 0.02 -0.04 2.79 2.69 1pvlA1 ASN 200 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.95 1pvlA1 ASN 200 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.62 1pvlA1 LEU 201 H -0.05 -0.05 -0.25 -0.55 8.37 7.47 1pvlA1 LEU 201 HA -0.05 0.13 0.57 -0.75 4.35 4.24 1pvlA1 LEU 201 HB2 -0.16 0.02 -0.14 -0.04 1.64 1.33 1pvlA1 LEU 201 HB3 -0.09 -0.02 0.03 -0.04 1.64 1.53 1pvlA1 LEU 201 HG -0.06 -0.16 -0.05 -0.04 1.64 1.32 1pvlA1 LEU 201 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 1pvlA1 LEU 201 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.77 1pvlA1 ASN 202 H -0.04 0.09 0.09 -0.55 8.53 8.12 1pvlA1 ASN 202 HA 0.05 0.06 0.45 -0.75 4.76 4.57 1pvlA1 ASN 202 HB2 -0.01 -0.03 0.07 -0.04 2.88 2.87 1pvlA1 ASN 202 HB3 0.03 0.28 -0.02 -0.04 2.79 3.03 1pvlA1 ASN 202 HD21 0.00 -0.05 0.01 -0.04 7.03 6.95 1pvlA1 ASN 202 HD22 0.00 0.29 0.10 -0.04 7.74 8.09 1pvlA1 ALA 203 H 0.19 0.06 0.12 -0.55 8.40 8.23 1pvlA1 ALA 203 HA -0.36 0.08 0.14 -0.75 4.34 3.44 1pvlA1 ALA 203 HB3 0.30 0.01 -0.53 -0.04 1.41 1.14 1pvlA1 GLY 204 H 0.05 0.59 -0.21 -0.55 8.43 8.32 1pvlA1 GLY 204 HA2 0.24 -0.03 0.22 -0.51 4.01 3.93 1pvlA1 GLY 204 HA3 0.10 0.21 0.22 -0.51 4.01 4.03 1pvlA1 GLN 205 H -0.10 0.31 -0.65 -0.55 8.47 7.49 1pvlA1 GLN 205 HA -0.01 0.18 0.80 -0.75 4.36 4.58 1pvlA1 GLN 205 HB2 -0.09 -0.00 -0.02 -0.04 2.15 1.99 1pvlA1 GLN 205 HB3 -0.06 -0.05 0.11 -0.04 2.02 1.97 1pvlA1 GLN 205 HG2 -0.01 -0.00 -0.01 -0.04 2.40 2.33 1pvlA1 GLN 205 HG3 -0.01 0.12 -0.08 -0.04 2.39 2.38 1pvlA1 GLN 205 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 1pvlA1 GLN 205 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 1pvlA1 ASN 206 H -0.46 0.48 -0.32 -0.55 8.53 7.68 1pvlA1 ASN 206 HA -0.35 0.17 0.91 -0.75 4.76 4.74 1pvlA1 ASN 206 HB2 -0.85 0.06 -0.14 -0.04 2.88 1.91 1pvlA1 ASN 206 HB3 -1.32 0.04 0.10 -0.04 2.79 1.57 1pvlA1 ASN 206 HD21 -0.91 0.29 0.13 -0.04 7.03 6.50 1pvlA1 ASN 206 HD22 -2.26 0.04 0.02 -0.04 7.74 5.50 1pvlA1 PHE 207 H -0.05 0.36 -0.45 -0.55 8.34 7.64 1pvlA1 PHE 207 HA 0.01 0.16 0.88 -0.75 4.62 4.92 1pvlA1 PHE 207 HB2 0.00 -0.01 -0.15 -0.04 3.15 2.95 1pvlA1 PHE 207 HB3 0.10 0.07 -0.01 -0.04 3.06 3.18 1pvlA1 PHE 207 HD2 0.25 0.13 -0.18 -0.04 7.28 7.44 1pvlA1 PHE 207 HE2 0.28 -0.07 -0.35 -0.04 7.38 7.20 1pvlA1 PHE 207 HZ 0.21 -0.06 -0.53 -0.04 7.32 6.89 1pvlA1 LEU 208 H 0.18 0.56 -0.10 -0.55 8.37 8.47 1pvlA1 LEU 208 HA 0.02 -0.01 0.30 -0.75 4.35 3.90 1pvlA1 LEU 208 HB2 0.08 0.09 -0.07 -0.04 1.64 1.70 1pvlA1 LEU 208 HB3 0.09 -0.03 -0.01 -0.04 1.64 1.64 1pvlA1 LEU 208 HG 0.01 0.09 -0.26 -0.04 1.64 1.43 1pvlA1 LEU 208 HD13 0.02 -0.04 0.03 -0.04 0.93 0.91 1pvlA1 LEU 208 HD23 0.12 0.04 -0.10 -0.04 0.89 0.91 1pvlA1 GLU 209 H 0.01 0.07 0.14 -0.55 8.60 8.26 1pvlA1 GLU 209 HA 0.01 0.09 0.40 -0.75 4.29 4.03 1pvlA1 GLU 209 HB2 0.02 0.05 0.17 -0.04 2.09 2.30 1pvlA1 GLU 209 HB3 0.04 -0.10 0.05 -0.04 1.99 1.93 1pvlA1 GLU 209 HG2 0.03 0.08 0.09 -0.04 2.34 2.51 1pvlA1 GLU 209 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 1pvlA1 TYR 210 H 0.04 0.16 0.18 -0.55 8.29 8.12 1pvlA1 TYR 210 HA -0.33 0.14 0.39 -0.75 4.56 4.00 1pvlA1 TYR 210 HB2 -0.22 0.07 0.14 -0.04 3.06 3.01 1pvlA1 TYR 210 HB3 -0.31 -0.10 0.13 -0.04 2.98 2.65 1pvlA1 TYR 210 HD2 -1.01 -0.02 -0.11 -0.04 7.15 5.97 1pvlA1 TYR 210 HE2 -0.36 0.06 -0.05 -0.04 6.85 6.46 1pvlA1 HIS 211 H 0.06 0.04 -0.19 -0.55 8.41 7.78 1pvlA1 HIS 211 HA -0.14 0.16 0.54 -0.75 4.63 4.44 1pvlA1 HIS 211 HB2 0.03 -0.04 0.02 -0.04 3.26 3.23 1pvlA1 HIS 211 HB3 0.00 0.02 0.09 -0.04 3.20 3.28 1pvlA1 HIS 211 HD2 0.06 0.03 0.00 -0.04 6.97 7.02 1pvlA1 HIS 211 HE1 0.04 0.01 -0.01 -0.04 7.75 7.74 1pvlA1 LYS 212 H -0.04 0.49 -0.50 -0.55 8.42 7.82 1pvlA1 LYS 212 HA 0.00 0.13 0.86 -0.75 4.32 4.55 1pvlA1 LYS 212 HB2 0.00 0.05 0.05 -0.04 1.87 1.93 1pvlA1 LYS 212 HB3 0.02 -0.05 0.11 -0.04 1.79 1.83 1pvlA1 LYS 212 HG2 0.03 0.01 0.00 -0.04 1.46 1.46 1pvlA1 LYS 212 HG3 0.04 -0.08 -0.17 -0.04 1.46 1.21 1pvlA1 LYS 212 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 1pvlA1 LYS 212 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 1pvlA1 LYS 212 HE2 0.03 0.01 0.00 -0.04 2.99 2.98 1pvlA1 LYS 212 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1pvlA1 MET 213 H -0.19 0.26 -0.19 -0.55 8.47 7.80 1pvlA1 MET 213 HA 0.02 0.08 0.52 -0.75 4.52 4.39 1pvlA1 MET 213 HB2 -0.45 0.10 0.00 -0.04 2.15 1.75 1pvlA1 MET 213 HB3 -0.33 -0.06 0.00 -0.04 2.03 1.61 1pvlA1 MET 213 HG2 -0.42 -0.04 -0.09 -0.04 2.63 2.04 1pvlA1 MET 213 HG3 -0.29 0.12 -0.12 -0.04 2.56 2.23 1pvlA1 MET 213 HE3 -0.98 -0.02 -0.14 -0.04 2.10 0.92 1pvlA1 PRO 214 HA -0.03 0.09 0.38 -0.51 4.44 4.37 1pvlA1 PRO 214 HB2 0.25 -0.20 -0.01 -0.04 2.28 2.28 1pvlA1 PRO 214 HB3 0.15 0.23 0.10 -0.04 2.02 2.46 1pvlA1 PRO 214 HG2 0.25 0.02 0.06 -0.04 2.03 2.32 1pvlA1 PRO 214 HG3 0.10 0.07 0.11 -0.04 2.03 2.27 1pvlA1 PRO 214 HD2 0.16 0.05 0.14 -0.04 3.68 4.00 1pvlA1 PRO 214 HD3 0.17 0.22 0.23 -0.04 3.65 4.23 1pvlA1 VAL 215 H -0.07 0.15 0.18 -0.55 8.24 7.95 1pvlA1 VAL 215 HA -0.14 0.12 0.40 -0.75 4.13 3.75 1pvlA1 VAL 215 HB -0.05 -0.03 0.16 -0.04 2.12 2.15 1pvlA1 VAL 215 HG13 -0.02 0.04 0.03 -0.04 0.97 0.98 1pvlA1 VAL 215 HG23 -0.05 0.02 0.11 -0.04 0.95 0.98 1pvlA1 LEU 216 H -0.14 0.10 -0.19 -0.55 8.37 7.59 1pvlA1 LEU 216 HA -0.08 0.14 0.20 -0.75 4.35 3.85 1pvlA1 LEU 216 HB2 -1.27 0.02 -0.15 -0.04 1.64 0.20 1pvlA1 LEU 216 HB3 -0.48 0.05 -0.06 -0.04 1.64 1.11 1pvlA1 LEU 216 HG -0.37 -0.02 -0.08 -0.04 1.64 1.12 1pvlA1 LEU 216 HD13 -0.75 0.01 -0.06 -0.04 0.93 0.10 1pvlA1 LEU 216 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.80 1pvlA1 SER 217 H 0.07 0.15 -0.45 -0.55 8.46 7.68 1pvlA1 SER 217 HA 0.50 0.38 0.72 -0.75 4.49 5.33 1pvlA1 SER 217 HB2 0.03 0.11 0.00 -0.04 3.95 4.05 1pvlA1 SER 217 HB3 0.37 -0.06 -0.03 -0.04 3.93 4.18 1pvlA1 ARG 218 H -0.18 0.32 -0.08 -0.55 8.46 7.97 1pvlA1 ARG 218 HA -0.20 0.19 1.14 -0.75 4.34 4.72 1pvlA1 ARG 218 HB2 -1.14 -0.05 0.09 -0.04 1.90 0.76 1pvlA1 ARG 218 HB3 -1.17 -0.01 -0.04 -0.04 1.80 0.55 1pvlA1 ARG 218 HG2 -1.10 0.07 -0.00 -0.04 1.67 0.60 1pvlA1 ARG 218 HG3 -0.53 0.03 -0.10 -0.04 1.67 1.03 1pvlA1 ARG 218 HD2 -0.43 0.00 -0.06 -0.04 3.22 2.70 1pvlA1 ARG 218 HD3 -1.23 -0.10 -0.21 -0.04 3.22 1.64 1pvlA1 GLY 219 H -0.10 0.71 0.10 -0.55 8.43 8.60 1pvlA1 GLY 219 HA2 0.15 0.16 0.86 -0.51 4.01 4.67 1pvlA1 GLY 219 HA3 0.02 -0.08 0.45 -0.51 4.01 3.89 1pvlA1 ASN 220 H 0.05 0.18 0.18 -0.55 8.53 8.40 1pvlA1 ASN 220 HA 0.13 0.18 0.96 -0.75 4.76 5.27 1pvlA1 ASN 220 HB2 0.06 -0.05 -0.04 -0.04 2.88 2.80 1pvlA1 ASN 220 HB3 0.07 0.07 -0.10 -0.04 2.79 2.79 1pvlA1 ASN 220 HD21 0.17 0.03 -0.11 -0.04 7.03 7.09 1pvlA1 ASN 220 HD22 0.13 -0.05 -0.09 -0.04 7.74 7.69 1pvlA1 PHE 221 H 0.02 0.63 0.24 -0.55 8.34 8.68 1pvlA1 PHE 221 HA -0.29 0.11 0.81 -0.75 4.62 4.50 1pvlA1 PHE 221 HB2 -1.10 0.02 0.01 -0.04 3.15 2.04 1pvlA1 PHE 221 HB3 -1.07 0.07 0.13 -0.04 3.06 2.15 1pvlA1 PHE 221 HD2 -0.49 0.03 0.01 -0.04 7.28 6.79 1pvlA1 PHE 221 HE2 -0.18 0.03 -0.13 -0.04 7.38 7.06 1pvlA1 PHE 221 HZ -0.68 -0.03 -0.13 -0.04 7.32 6.44 1pvlA1 ASN 222 H -0.34 0.18 0.06 -0.55 8.53 7.89 1pvlA1 ASN 222 HA -0.31 0.32 0.89 -0.75 4.76 4.91 1pvlA1 ASN 222 HB2 -0.16 -0.10 0.24 -0.04 2.88 2.83 1pvlA1 ASN 222 HB3 -0.17 0.06 0.18 -0.04 2.79 2.83 1pvlA1 ASN 222 HD21 -0.04 -0.10 -0.04 -0.04 7.03 6.81 1pvlA1 ASN 222 HD22 -0.09 0.44 0.21 -0.04 7.74 8.26 1pvlA1 PRO 223 HA -1.22 0.02 0.36 -0.51 4.44 3.09 1pvlA1 PRO 223 HB2 -0.20 0.07 -0.17 -0.04 2.28 1.93 1pvlA1 PRO 223 HB3 -0.42 -0.01 -0.07 -0.04 2.02 1.48 1pvlA1 PRO 223 HG2 -0.31 0.02 -0.30 -0.04 2.03 1.40 1pvlA1 PRO 223 HG3 -0.57 0.03 -0.19 -0.04 2.03 1.26 1pvlA1 PRO 223 HD2 -0.33 0.23 -0.18 -0.04 3.68 3.36 1pvlA1 PRO 223 HD3 -0.73 0.11 -0.33 -0.04 3.65 2.66 1pvlA1 GLU 224 H -1.09 0.16 0.01 -0.55 8.60 7.13 1pvlA1 GLU 224 HA -0.25 0.28 0.76 -0.75 4.29 4.32 1pvlA1 GLU 224 HB2 -0.12 -0.09 0.03 -0.04 2.09 1.87 1pvlA1 GLU 224 HB3 -0.17 -0.04 0.15 -0.04 1.99 1.90 1pvlA1 GLU 224 HG2 -0.14 0.05 0.24 -0.04 2.34 2.45 1pvlA1 GLU 224 HG3 -0.17 0.14 -0.19 -0.04 2.34 2.07 1pvlA1 PHE 225 H -0.16 0.60 0.29 -0.55 8.34 8.51 1pvlA1 PHE 225 HA -0.44 0.25 0.90 -0.75 4.62 4.57 1pvlA1 PHE 225 HB2 -0.66 -0.04 -0.00 -0.04 3.15 2.41 1pvlA1 PHE 225 HB3 -2.06 0.04 0.02 -0.04 3.06 1.03 1pvlA1 PHE 225 HD2 -1.26 0.09 -0.04 -0.04 7.28 6.03 1pvlA1 PHE 225 HE2 -0.35 -0.02 -0.08 -0.04 7.38 6.90 1pvlA1 PHE 225 HZ -0.28 -0.01 -0.13 -0.04 7.32 6.87 1pvlA1 ILE 226 H -0.04 0.61 0.29 -0.55 8.25 8.56 1pvlA1 ILE 226 HA 0.08 0.39 1.12 -0.75 4.18 5.00 1pvlA1 ILE 226 HB 0.11 -0.08 -0.02 -0.04 1.89 1.85 1pvlA1 ILE 226 HG12 0.03 0.04 -0.24 -0.04 1.49 1.27 1pvlA1 ILE 226 HG13 -0.02 -0.03 -0.58 -0.04 1.21 0.54 1pvlA1 ILE 226 HG23 0.14 -0.01 -0.41 -0.04 0.93 0.60 1pvlA1 ILE 226 HD13 0.02 -0.01 -0.36 -0.04 0.88 0.49 1pvlA1 GLY 227 H 0.18 0.73 0.29 -0.55 8.43 9.09 1pvlA1 GLY 227 HA2 0.41 0.16 0.94 -0.51 4.01 5.01 1pvlA1 GLY 227 HA3 0.28 -0.00 0.31 -0.51 4.01 4.09 1pvlA1 VAL 228 H 0.25 0.78 0.28 -0.55 8.24 8.99 1pvlA1 VAL 228 HA 0.16 0.38 1.23 -0.75 4.13 5.14 1pvlA1 VAL 228 HB 0.17 0.07 0.05 -0.04 2.12 2.37 1pvlA1 VAL 228 HG13 0.17 -0.00 -0.33 -0.04 0.97 0.77 1pvlA1 VAL 228 HG23 0.16 -0.03 -0.13 -0.04 0.95 0.91 1pvlA1 LEU 229 H 0.20 0.61 0.32 -0.55 8.37 8.95 1pvlA1 LEU 229 HA 0.18 0.24 1.23 -0.75 4.35 5.25 1pvlA1 LEU 229 HB2 0.41 -0.06 -0.05 -0.04 1.64 1.91 1pvlA1 LEU 229 HB3 0.26 0.07 -0.08 -0.04 1.64 1.84 1pvlA1 LEU 229 HG 0.17 0.02 -0.29 -0.04 1.64 1.50 1pvlA1 LEU 229 HD13 0.16 -0.03 -0.27 -0.04 0.93 0.75 1pvlA1 LEU 229 HD23 0.20 -0.00 -0.23 -0.04 0.89 0.82 1pvlA1 SER 230 H 0.11 0.70 0.39 -0.55 8.46 9.11 1pvlA1 SER 230 HA 0.12 0.36 1.14 -0.75 4.49 5.37 1pvlA1 SER 230 HB2 0.06 -0.02 0.05 -0.04 3.95 4.00 1pvlA1 SER 230 HB3 0.03 -0.04 -0.03 -0.04 3.93 3.86 1pvlA1 ARG 231 H -0.19 0.48 0.26 -0.55 8.46 8.46 1pvlA1 ARG 231 HA -0.34 0.44 1.04 -0.75 4.34 4.72 1pvlA1 ARG 231 HB2 -1.72 -0.03 -0.24 -0.04 1.90 -0.13 1pvlA1 ARG 231 HB3 -0.99 -0.08 0.02 -0.04 1.80 0.72 1pvlA1 ARG 231 HG2 -0.46 0.11 -0.16 -0.04 1.67 1.12 1pvlA1 ARG 231 HG3 -0.72 -0.07 -0.20 -0.04 1.67 0.64 1pvlA1 ARG 231 HD2 -0.49 0.21 -0.17 -0.04 3.22 2.73 1pvlA1 ARG 231 HD3 -1.86 -0.08 -0.18 -0.04 3.22 1.06 1pvlA1 LYS 232 H -0.18 0.27 0.22 -0.55 8.42 8.18 1pvlA1 LYS 232 HA -0.17 0.12 0.65 -0.75 4.32 4.17 1pvlA1 LYS 232 HB2 -0.11 -0.04 0.18 -0.04 1.87 1.86 1pvlA1 LYS 232 HB3 -0.10 -0.07 0.09 -0.04 1.79 1.67 1pvlA1 GLN 233 H -0.12 0.71 0.43 -0.55 8.47 8.95 1pvlA1 GLN 233 HA -0.09 0.11 0.35 -0.75 4.36 3.98 1pvlA1 GLN 233 HB2 -0.06 0.01 0.12 -0.04 2.15 2.18 1pvlA1 GLN 233 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.02 1pvlA1 GLN 233 HG2 -0.02 -0.00 -0.08 -0.04 2.40 2.26 1pvlA1 GLN 233 HG3 -0.09 0.03 -0.29 -0.04 2.39 2.00 1pvlA1 GLN 233 HE21 0.03 0.03 -0.03 -0.04 6.97 6.97 1pvlA1 GLN 233 HE22 0.04 -0.03 -0.20 -0.04 7.69 7.45 1pvlA1 ASN 234 H -0.07 0.02 -0.36 -0.55 8.53 7.57 1pvlA1 ASN 234 HA -0.04 0.21 0.72 -0.75 4.76 4.90 1pvlA1 ASN 234 HB2 -0.04 -0.04 0.04 -0.04 2.88 2.80 1pvlA1 ASN 234 HB3 -0.04 -0.02 -0.01 -0.04 2.79 2.68 1pvlA1 ASN 234 HD21 -0.02 -0.02 0.05 -0.04 7.03 7.00 1pvlA1 ASN 234 HD22 -0.03 -0.01 0.14 -0.04 7.74 7.80 1pvlA1 ALA 235 H -0.10 0.36 -0.31 -0.55 8.40 7.80 1pvlA1 ALA 235 HA -0.05 0.06 0.59 -0.75 4.34 4.18 1pvlA1 ALA 235 HB3 -0.12 -0.01 0.09 -0.04 1.41 1.33 1pvlA1 ALA 236 H -0.05 -0.02 0.14 -0.55 8.40 7.92 1pvlA1 ALA 236 HA -0.02 0.03 0.41 -0.75 4.34 4.00 1pvlA1 ALA 236 HB3 -0.01 -0.00 0.18 -0.04 1.41 1.54 1pvlA1 LYS 237 H 0.00 0.06 0.20 -0.55 8.42 8.13 1pvlA1 LYS 237 HA 0.03 0.23 0.60 -0.75 4.32 4.43 1pvlA1 LYS 238 H 0.06 0.03 -0.01 -0.55 8.42 7.94 1pvlA1 LYS 238 HA 0.23 0.40 1.20 -0.75 4.32 5.40 1pvlA1 LYS 238 HB2 0.05 -0.05 0.07 -0.04 1.87 1.90 1pvlA1 LYS 238 HB3 0.06 0.05 0.10 -0.04 1.79 1.95 1pvlA1 LYS 238 HG2 0.02 0.05 -0.06 -0.04 1.46 1.43 1pvlA1 LYS 238 HG3 0.02 -0.14 -0.19 -0.04 1.46 1.11 1pvlA1 LYS 238 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1pvlA1 LYS 238 HD3 -0.00 0.03 -0.08 -0.04 1.68 1.59 1pvlA1 LYS 238 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 1pvlA1 LYS 238 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1pvlA1 SER 239 H 0.19 0.45 0.39 -0.55 8.46 8.95 1pvlA1 SER 239 HA 0.14 0.21 0.47 -0.75 4.49 4.55 1pvlA1 SER 239 HB2 0.22 0.07 0.14 -0.04 3.95 4.34 1pvlA1 SER 239 HB3 0.28 0.07 -0.12 -0.04 3.93 4.12 1pvlA1 LYS 240 H 0.12 0.65 0.31 -0.55 8.42 8.96 1pvlA1 LYS 240 HA 0.10 0.35 1.25 -0.75 4.32 5.27 1pvlA1 LYS 240 HB2 0.06 -0.10 -0.02 -0.04 1.87 1.77 1pvlA1 LYS 240 HB3 0.06 0.01 -0.05 -0.04 1.79 1.77 1pvlA1 LYS 240 HG2 0.04 0.06 -0.10 -0.04 1.46 1.42 1pvlA1 LYS 240 HG3 0.05 -0.05 -0.26 -0.04 1.46 1.16 1pvlA1 LYS 240 HD2 0.02 -0.07 -0.14 -0.04 1.69 1.47 1pvlA1 LYS 240 HD3 0.02 0.01 -0.12 -0.04 1.68 1.55 1pvlA1 LYS 240 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.88 1pvlA1 LYS 240 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 1pvlA1 ILE 241 H 0.16 0.64 0.36 -0.55 8.25 8.86 1pvlA1 ILE 241 HA 0.15 0.33 1.13 -0.75 4.18 5.04 1pvlA1 ILE 241 HB 0.29 -0.08 0.08 -0.04 1.89 2.14 1pvlA1 ILE 241 HG12 0.20 -0.07 -0.31 -0.04 1.49 1.27 1pvlA1 ILE 241 HG13 0.33 -0.01 -0.16 -0.04 1.21 1.32 1pvlA1 ILE 241 HG23 0.18 0.00 -0.24 -0.04 0.93 0.83 1pvlA1 ILE 241 HD13 0.22 0.02 -0.15 -0.04 0.88 0.93 1pvlA1 THR 242 H 0.10 0.63 0.33 -0.55 8.28 8.80 1pvlA1 THR 242 HA 0.10 0.30 1.21 -0.75 4.39 5.25 1pvlA1 THR 242 HB 0.05 -0.04 0.10 -0.04 4.32 4.39 1pvlA1 THR 242 HG23 0.02 0.00 -0.23 -0.04 1.22 0.97 1pvlA1 VAL 243 H 0.11 0.67 0.36 -0.55 8.24 8.82 1pvlA1 VAL 243 HA 0.13 0.35 1.21 -0.75 4.13 5.06 1pvlA1 VAL 243 HB 0.10 -0.05 0.12 -0.04 2.12 2.25 1pvlA1 VAL 243 HG13 0.15 0.02 -0.12 -0.04 0.97 0.98 1pvlA1 VAL 243 HG23 0.11 -0.01 -0.20 -0.04 0.95 0.80 1pvlA1 THR 244 H 0.15 0.62 0.30 -0.55 8.28 8.80 1pvlA1 THR 244 HA 0.09 0.28 1.12 -0.75 4.39 5.13 1pvlA1 THR 244 HB 0.09 -0.08 0.07 -0.04 4.32 4.36 1pvlA1 THR 244 HG23 0.07 0.00 -0.23 -0.04 1.22 1.02 1pvlA1 TYR 245 H 0.24 0.71 0.38 -0.55 8.29 9.07 1pvlA1 TYR 245 HA 0.10 0.21 1.09 -0.75 4.56 5.21 1pvlA1 TYR 245 HB2 0.15 -0.03 0.17 -0.04 3.06 3.32 1pvlA1 TYR 245 HB3 0.13 0.03 0.00 -0.04 2.98 3.10 1pvlA1 TYR 245 HD2 0.08 0.01 -0.39 -0.04 7.15 6.81 1pvlA1 TYR 245 HE2 0.03 0.07 -0.10 -0.04 6.85 6.82 1pvlA1 GLN 246 H 0.16 0.62 0.41 -0.55 8.47 9.12 1pvlA1 GLN 246 HA 0.13 0.32 1.15 -0.75 4.36 5.20 1pvlA1 GLN 246 HB2 0.08 -0.05 -0.17 -0.04 2.15 1.97 1pvlA1 GLN 246 HB3 0.07 -0.05 0.04 -0.04 2.02 2.03 1pvlA1 GLN 246 HG2 0.00 -0.02 -0.40 -0.04 2.40 1.94 1pvlA1 GLN 246 HG3 0.03 0.10 -0.03 -0.04 2.39 2.44 1pvlA1 GLN 246 HE21 0.01 -0.02 -0.13 -0.04 6.97 6.78 1pvlA1 GLN 246 HE22 0.02 0.00 -0.16 -0.04 7.69 7.52 1pvlA1 ARG 247 H 0.05 0.61 0.45 -0.55 8.46 9.02 1pvlA1 ARG 247 HA -0.17 0.23 1.20 -0.75 4.34 4.85 1pvlA1 ARG 247 HB2 -0.23 0.08 0.03 -0.04 1.90 1.73 1pvlA1 ARG 247 HB3 0.03 0.06 0.06 -0.04 1.80 1.91 1pvlA1 ARG 247 HG2 0.10 0.00 0.04 -0.04 1.67 1.77 1pvlA1 ARG 247 HG3 0.00 -0.25 0.16 -0.04 1.67 1.54 1pvlA1 ARG 247 HD2 -0.06 0.01 -0.30 -0.04 3.22 2.83 1pvlA1 ARG 247 HD3 0.01 0.31 -0.37 -0.04 3.22 3.12 1pvlA1 GLU 248 H -0.30 0.78 0.45 -0.55 8.60 8.98 1pvlA1 GLU 248 HA -0.15 0.19 1.05 -0.75 4.29 4.62 1pvlA1 GLU 248 HB2 -0.12 -0.02 -0.01 -0.04 2.09 1.90 1pvlA1 GLU 248 HB3 -0.19 -0.06 0.18 -0.04 1.99 1.88 1pvlA1 GLU 248 HG2 -0.21 -0.08 -0.14 -0.04 2.34 1.87 1pvlA1 GLU 248 HG3 -0.14 0.09 0.10 -0.04 2.34 2.36 1pvlA1 MET 249 H -0.26 0.81 0.41 -0.55 8.47 8.89 1pvlA1 MET 249 HA -0.46 0.23 1.35 -0.75 4.52 4.88 1pvlA1 MET 249 HB2 -0.43 -0.08 0.07 -0.04 2.15 1.66 1pvlA1 MET 249 HB3 -0.58 0.04 0.02 -0.04 2.03 1.47 1pvlA1 MET 249 HG2 -0.14 0.10 -0.27 -0.04 2.63 2.29 1pvlA1 MET 249 HG3 -0.21 -0.08 -0.40 -0.04 2.56 1.83 1pvlA1 MET 249 HE3 -0.07 -0.04 -0.42 -0.04 2.10 1.53 1pvlA1 ASP 250 H -0.83 0.48 0.43 -0.55 8.40 7.93 1pvlA1 ASP 250 HA -0.25 0.10 1.10 -0.75 4.63 4.84 1pvlA1 ASP 250 HB2 -1.03 0.00 0.03 -0.04 2.71 1.67 1pvlA1 ASP 250 HB3 0.04 0.06 -0.15 -0.04 2.70 2.61 1pvlA1 ARG 251 H 0.10 0.65 0.32 -0.55 8.46 8.98 1pvlA1 ARG 251 HA 0.30 0.33 0.98 -0.75 4.34 5.19 1pvlA1 ARG 251 HB2 0.28 0.02 0.04 -0.04 1.90 2.19 1pvlA1 ARG 251 HB3 0.25 -0.08 0.23 -0.04 1.80 2.16 1pvlA1 ARG 251 HG2 0.17 0.07 -0.28 -0.04 1.67 1.60 1pvlA1 ARG 251 HG3 0.22 0.02 -0.08 -0.04 1.67 1.78 1pvlA1 ARG 251 HD2 0.03 -0.07 -0.08 -0.04 3.22 3.06 1pvlA1 ARG 251 HD3 0.05 0.01 -0.09 -0.04 3.22 3.14 1pvlA1 TYR 252 H 0.05 0.61 0.34 -0.55 8.29 8.74 1pvlA1 TYR 252 HA 0.08 0.18 0.97 -0.75 4.56 5.04 1pvlA1 TYR 252 HB2 -0.07 -0.06 0.01 -0.04 3.06 2.89 1pvlA1 TYR 252 HB3 -1.29 0.01 0.07 -0.04 2.98 1.73 1pvlA1 TYR 252 HD2 -0.08 -0.04 -0.18 -0.04 7.15 6.81 1pvlA1 TYR 252 HE2 0.17 -0.03 -0.27 -0.04 6.85 6.68 1pvlA1 THR 253 H -0.59 0.65 0.47 -0.55 8.28 8.26 1pvlA1 THR 253 HA 0.19 0.24 1.09 -0.75 4.39 5.16 1pvlA1 THR 253 HB 0.18 0.10 0.19 -0.04 4.32 4.75 1pvlA1 THR 253 HG23 0.18 0.00 -0.21 -0.04 1.22 1.15 1pvlA1 ASN 254 H 0.34 0.45 0.37 -0.55 8.53 9.14 1pvlA1 ASN 254 HA 0.23 0.34 1.08 -0.75 4.76 5.66 1pvlA1 ASN 254 HB2 0.18 -0.03 0.14 -0.04 2.88 3.13 1pvlA1 ASN 254 HB3 0.13 0.02 -0.07 -0.04 2.79 2.82 1pvlA1 ASN 254 HD21 -1.04 0.41 -0.02 -0.04 7.03 6.33 1pvlA1 ASN 254 HD22 -1.03 0.18 -0.04 -0.04 7.74 6.81 1pvlA1 PHE 255 H 0.53 0.40 0.38 -0.55 8.34 9.09 1pvlA1 PHE 255 HA 0.29 0.28 0.90 -0.75 4.62 5.33 1pvlA1 PHE 255 HB2 0.13 0.06 -0.10 -0.04 3.15 3.19 1pvlA1 PHE 255 HB3 0.10 -0.03 -0.02 -0.04 3.06 3.07 1pvlA1 PHE 255 HD2 0.01 -0.02 -0.10 -0.04 7.28 7.14 1pvlA1 PHE 255 HE2 -0.07 -0.05 -0.05 -0.04 7.38 7.17 1pvlA1 PHE 255 HZ -0.08 -0.04 -0.01 -0.04 7.32 7.14 1pvlA1 TRP 256 H -0.38 0.57 0.32 -0.55 7.97 7.92 1pvlA1 TRP 256 HA -1.10 0.20 0.81 -0.75 4.62 3.77 1pvlA1 TRP 256 HB2 -2.36 0.03 0.05 -0.04 3.23 0.91 1pvlA1 TRP 256 HB3 -0.83 -0.01 0.27 -0.04 3.23 2.61 1pvlA1 TRP 256 HD1 -0.43 0.01 -0.03 -0.04 7.22 6.74 1pvlA1 TRP 256 HE1 -0.27 0.07 -0.06 -0.04 10.20 9.91 1pvlA1 TRP 256 HE3 -2.38 0.00 -0.29 -0.04 7.59 4.88 1pvlA1 TRP 256 HZ2 -0.18 0.08 -0.21 -0.04 7.44 7.09 1pvlA1 TRP 256 HZ3 -0.29 0.04 -0.15 -0.04 7.13 6.69 1pvlA1 TRP 256 HH2 -0.12 0.09 -0.20 -0.04 7.19 6.92 1pvlA1 ASN 257 H -1.20 0.59 0.26 -0.55 8.53 7.64 1pvlA1 ASN 257 HA -0.83 0.23 0.82 -0.75 4.76 4.23 1pvlA1 ASN 257 HB2 -0.26 0.01 0.21 -0.04 2.88 2.79 1pvlA1 ASN 257 HB3 -0.29 0.07 0.04 -0.04 2.79 2.57 1pvlA1 ASN 257 HD21 -1.03 -0.02 -0.00 -0.04 7.03 5.93 1pvlA1 ASN 257 HD22 -0.36 0.05 0.02 -0.04 7.74 7.41 1pvlA1 GLN 258 H -2.17 0.12 -0.37 -0.55 8.47 5.51 1pvlA1 GLN 258 HA -0.48 0.03 0.27 -0.75 4.36 3.42 1pvlA1 GLN 258 HB2 -0.31 0.28 -0.04 -0.04 2.15 2.04 1pvlA1 GLN 258 HB3 -0.22 -0.01 0.15 -0.04 2.02 1.90 1pvlA1 GLN 258 HG2 -0.09 0.00 -0.02 -0.04 2.40 2.26 1pvlA1 GLN 258 HG3 -0.03 -0.01 0.06 -0.04 2.39 2.36 1pvlA1 GLN 258 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.94 1pvlA1 GLN 258 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 1pvlA1 LEU 259 H -1.09 -0.05 -0.38 -0.55 8.37 6.30 1pvlA1 LEU 259 HA -0.34 0.26 1.06 -0.75 4.35 4.58 1pvlA1 LEU 259 HB2 -0.30 -0.02 0.01 -0.04 1.64 1.29 1pvlA1 LEU 259 HB3 -0.08 -0.01 -0.04 -0.04 1.64 1.47 1pvlA1 LEU 259 HG -0.09 -0.02 -0.04 -0.04 1.64 1.45 1pvlA1 LEU 259 HD13 -0.09 0.05 -0.03 -0.04 0.93 0.82 1pvlA1 LEU 259 HD23 -0.22 -0.03 -0.15 -0.04 0.89 0.45 1pvlA1 HIS 260 H -1.15 0.04 0.18 -0.55 8.41 6.94 1pvlA1 HIS 260 HA -0.15 0.22 0.61 -0.75 4.63 4.56 1pvlA1 HIS 260 HB2 0.21 0.06 0.22 -0.04 3.26 3.72 1pvlA1 HIS 260 HB3 0.02 0.04 -0.10 -0.04 3.20 3.12 1pvlA1 HIS 260 HD2 -0.15 -0.04 -0.13 -0.04 6.97 6.61 1pvlA1 HIS 260 HE1 -0.20 0.24 -0.09 -0.04 7.75 7.66 1pvlA1 TRP 261 H 0.53 0.54 0.36 -0.55 7.97 8.85 1pvlA1 TRP 261 HA 0.14 0.20 0.89 -0.75 4.62 5.09 1pvlA1 TRP 261 HB2 0.14 -0.05 0.17 -0.04 3.23 3.45 1pvlA1 TRP 261 HB3 0.12 -0.02 0.05 -0.04 3.23 3.34 1pvlA1 TRP 261 HD1 0.24 -0.08 -0.39 -0.04 7.22 6.95 1pvlA1 TRP 261 HE1 -0.20 0.60 -0.10 -0.04 10.20 10.46 1pvlA1 TRP 261 HE3 0.10 -0.03 -0.20 -0.04 7.59 7.42 1pvlA1 TRP 261 HZ2 -0.32 0.29 -0.19 -0.04 7.44 7.18 1pvlA1 TRP 261 HZ3 0.04 0.02 -0.27 -0.04 7.13 6.87 1pvlA1 TRP 261 HH2 -0.11 -0.22 -0.18 -0.04 7.19 6.65 1pvlA1 ILE 262 H 0.42 0.37 0.40 -0.55 8.25 8.89 1pvlA1 ILE 262 HA 0.30 0.20 0.77 -0.75 4.18 4.69 1pvlA1 ILE 262 HB 0.29 -0.06 0.08 -0.04 1.89 2.16 1pvlA1 ILE 262 HG12 0.23 0.17 0.02 -0.04 1.49 1.87 1pvlA1 ILE 262 HG13 -0.02 -0.05 -0.40 -0.04 1.21 0.70 1pvlA1 ILE 262 HG23 0.14 -0.01 -0.24 -0.04 0.93 0.78 1pvlA1 ILE 262 HD13 0.09 -0.03 -0.04 -0.04 0.88 0.86 1pvlA1 GLY 263 H 0.14 0.61 0.21 -0.55 8.43 8.84 1pvlA1 GLY 263 HA2 0.06 0.27 1.19 -0.51 4.01 5.02 1pvlA1 GLY 263 HA3 0.07 0.03 0.40 -0.51 4.01 4.01 1pvlA1 ASN 264 H -0.45 0.59 0.39 -0.55 8.53 8.51 1pvlA1 ASN 264 HA -0.17 -0.01 0.83 -0.75 4.76 4.66 1pvlA1 ASN 264 HB2 0.01 -0.01 -0.06 -0.04 2.88 2.77 1pvlA1 ASN 264 HB3 -0.51 0.01 0.03 -0.04 2.79 2.29 1pvlA1 ASN 264 HD21 0.07 0.00 -0.20 -0.04 7.03 6.87 1pvlA1 ASN 264 HD22 0.10 -0.02 -0.34 -0.04 7.74 7.44 1pvlA1 ASN 265 H -0.32 0.24 0.19 -0.55 8.53 8.10 1pvlA1 ASN 265 HA -0.03 0.27 1.04 -0.75 4.76 5.29 1pvlA1 ASN 265 HB2 0.28 -0.06 -0.06 -0.04 2.88 3.00 1pvlA1 ASN 265 HB3 0.09 0.13 0.16 -0.04 2.79 3.13 1pvlA1 ASN 265 HD21 0.35 -0.12 -0.11 -0.04 7.03 7.11 1pvlA1 ASN 265 HD22 0.21 0.47 0.10 -0.04 7.74 8.48 1pvlA1 TYR 266 H 0.16 0.73 0.23 -0.55 8.29 8.87 1pvlA1 TYR 266 HA 0.03 0.12 0.91 -0.75 4.56 4.87 1pvlA1 TYR 266 HB2 0.03 -0.01 0.23 -0.04 3.06 3.27 1pvlA1 TYR 266 HB3 0.02 0.06 0.05 -0.04 2.98 3.06 1pvlA1 TYR 266 HD2 0.02 0.13 -0.01 -0.04 7.15 7.25 1pvlA1 TYR 266 HE2 -0.01 -0.00 -0.10 -0.04 6.85 6.70 1pvlA1 LYS 267 H 0.05 0.19 0.12 -0.55 8.42 8.23 1pvlA1 LYS 267 HA -0.05 -0.02 0.52 -0.75 4.32 4.01 1pvlA1 LYS 267 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 1pvlA1 LYS 267 HB3 -0.04 -0.00 -0.08 -0.04 1.79 1.64 1pvlA1 LYS 267 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.35 1pvlA1 LYS 267 HG3 0.03 0.09 0.00 -0.04 1.46 1.54 1pvlA1 LYS 267 HD2 0.03 -0.00 -0.17 -0.04 1.69 1.51 1pvlA1 LYS 267 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1pvlA1 LYS 267 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1pvlA1 LYS 267 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1pvlA1 ASP 268 H -0.15 0.06 0.10 -0.55 8.40 7.87 1pvlA1 ASP 268 HA -0.16 0.06 0.41 -0.75 4.63 4.19 1pvlA1 ASP 268 HB2 -0.07 -0.08 -0.08 -0.04 2.71 2.43 1pvlA1 ASP 268 HB3 -0.04 0.15 -0.02 -0.04 2.70 2.75 1pvlA1 GLU 269 H -0.21 0.52 0.27 -0.55 8.60 8.63 1pvlA1 GLU 269 HA -0.04 0.14 0.61 -0.75 4.29 4.24 1pvlA1 GLU 269 HB2 -0.27 -0.02 -0.04 -0.04 2.09 1.72 1pvlA1 GLU 269 HB3 0.00 0.03 0.00 -0.04 1.99 1.98 1pvlA1 GLU 269 HG2 0.05 0.06 -0.16 -0.04 2.34 2.25 1pvlA1 GLU 269 HG3 0.11 -0.04 0.01 -0.04 2.34 2.37 1pvlA1 ASN 270 H -0.25 0.27 0.16 -0.55 8.53 8.16 1pvlA1 ASN 270 HA -0.06 0.06 0.50 -0.75 4.76 4.50 1pvlA1 ASN 270 HB2 -0.12 0.31 -0.22 -0.04 2.88 2.81 1pvlA1 ASN 270 HB3 -0.37 -0.07 -0.08 -0.04 2.79 2.24 1pvlA1 ASN 270 HD21 0.11 -0.08 -0.23 -0.04 7.03 6.79 1pvlA1 ASN 270 HD22 0.14 0.05 -0.17 -0.04 7.74 7.72 1pvlA1 ARG 271 H -0.03 0.16 0.23 -0.55 8.46 8.27 1pvlA1 ARG 271 HA -0.07 0.31 0.99 -0.75 4.34 4.81 1pvlA1 ARG 271 HB2 -0.02 -0.08 0.05 -0.04 1.90 1.80 1pvlA1 ARG 271 HB3 -0.02 0.07 0.09 -0.04 1.80 1.90 1pvlA1 ARG 271 HG2 -0.09 0.06 0.10 -0.04 1.67 1.70 1pvlA1 ARG 271 HG3 -0.06 -0.04 -0.30 -0.04 1.67 1.23 1pvlA1 ARG 271 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.05 1pvlA1 ARG 271 HD3 -0.04 0.01 -0.08 -0.04 3.22 3.07 1pvlA1 ALA 272 H 0.00 0.68 0.38 -0.55 8.40 8.92 1pvlA1 ALA 272 HA 0.05 0.21 0.95 -0.75 4.34 4.80 1pvlA1 ALA 272 HB3 0.08 0.00 0.08 -0.04 1.41 1.52 1pvlA1 THR 273 H 0.07 0.63 0.39 -0.55 8.28 8.83 1pvlA1 THR 273 HA 0.12 0.34 1.24 -0.75 4.39 5.34 1pvlA1 THR 273 HB 0.05 -0.07 0.04 -0.04 4.32 4.30 1pvlA1 THR 273 HG23 0.06 0.00 -0.21 -0.04 1.22 1.03 1pvlA1 HIS 274 H 0.19 0.76 0.41 -0.55 8.41 9.22 1pvlA1 HIS 274 HA 0.03 0.24 1.13 -0.75 4.63 5.28 1pvlA1 HIS 274 HB2 0.05 -0.06 -0.03 -0.04 3.26 3.18 1pvlA1 HIS 274 HB3 0.05 -0.00 0.11 -0.04 3.20 3.32 1pvlA1 HIS 274 HD2 -0.10 -0.03 -0.24 -0.04 6.97 6.55 1pvlA1 HIS 274 HE1 -0.00 0.06 -0.19 -0.04 7.75 7.57 1pvlA1 THR 275 H -0.32 0.71 0.39 -0.55 8.28 8.52 1pvlA1 THR 275 HA -0.10 0.35 1.25 -0.75 4.39 5.14 1pvlA1 THR 275 HB -0.09 -0.05 0.07 -0.04 4.32 4.21 1pvlA1 THR 275 HG23 -0.03 -0.00 -0.21 -0.04 1.22 0.94 1pvlA1 SER 276 H -0.06 0.68 0.40 -0.55 8.46 8.94 1pvlA1 SER 276 HA -0.18 0.25 1.13 -0.75 4.49 4.93 1pvlA1 SER 276 HB2 -0.18 0.02 0.05 -0.04 3.95 3.79 1pvlA1 SER 276 HB3 -0.06 -0.00 -0.08 -0.04 3.93 3.75 1pvlA1 ILE 277 H -0.22 0.71 0.40 -0.55 8.25 8.59 1pvlA1 ILE 277 HA 0.02 0.28 1.18 -0.75 4.18 4.91 1pvlA1 ILE 277 HB -0.09 -0.14 0.15 -0.04 1.89 1.77 1pvlA1 ILE 277 HG12 -0.02 0.04 -0.19 -0.04 1.49 1.28 1pvlA1 ILE 277 HG13 -0.06 0.00 -0.23 -0.04 1.21 0.88 1pvlA1 ILE 277 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 1pvlA1 ILE 277 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.69 1pvlA1 TYR 278 H 0.19 0.86 0.41 -0.55 8.29 9.20 1pvlA1 TYR 278 HA -0.02 0.18 1.17 -0.75 4.56 5.14 1pvlA1 TYR 278 HB2 0.09 0.03 0.07 -0.04 3.06 3.20 1pvlA1 TYR 278 HB3 -0.11 0.01 -0.13 -0.04 2.98 2.72 1pvlA1 TYR 278 HD2 0.02 0.02 -0.33 -0.04 7.15 6.83 1pvlA1 TYR 278 HE2 0.04 0.01 -0.17 -0.04 6.85 6.70 1pvlA1 GLU 279 H 0.05 0.79 0.38 -0.55 8.60 9.27 1pvlA1 GLU 279 HA 0.04 0.21 0.95 -0.75 4.29 4.74 1pvlA1 GLU 279 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.08 1pvlA1 GLU 279 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.04 1pvlA1 GLU 279 HG2 -0.01 0.01 -0.28 -0.04 2.34 2.02 1pvlA1 GLU 279 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 1pvlA1 VAL 280 H 0.04 0.84 0.34 -0.55 8.24 8.91 1pvlA1 VAL 280 HA -0.19 0.21 0.93 -0.75 4.13 4.32 1pvlA1 VAL 280 HB -0.02 -0.05 0.02 -0.04 2.12 2.03 1pvlA1 VAL 280 HG13 -0.82 -0.00 -0.31 -0.04 0.97 -0.20 1pvlA1 VAL 280 HG23 -0.07 0.01 -0.24 -0.04 0.95 0.61 1pvlA1 ASP 281 H -0.26 0.90 0.25 -0.55 8.40 8.74 1pvlA1 ASP 281 HA -0.04 0.19 0.87 -0.75 4.63 4.90 1pvlA1 ASP 281 HB2 -0.11 0.06 -0.02 -0.04 2.71 2.59 1pvlA1 ASP 281 HB3 -0.21 -0.03 0.17 -0.04 2.70 2.59 1pvlA1 TRP 282 H 0.24 0.71 0.17 -0.55 7.97 8.55 1pvlA1 TRP 282 HA -0.26 0.05 0.36 -0.75 4.62 4.02 1pvlA1 TRP 282 HB2 -0.06 0.15 0.06 -0.04 3.23 3.34 1pvlA1 TRP 282 HB3 -0.03 -0.00 -0.02 -0.04 3.23 3.13 1pvlA1 TRP 282 HD1 0.01 0.17 -0.21 -0.04 7.22 7.14 1pvlA1 TRP 282 HE1 0.08 -0.05 -0.22 -0.04 10.20 9.97 1pvlA1 TRP 282 HE3 0.18 0.00 -0.10 -0.04 7.59 7.63 1pvlA1 TRP 282 HZ2 0.13 -0.01 -0.22 -0.04 7.44 7.30 1pvlA1 TRP 282 HZ3 0.20 -0.02 -0.45 -0.04 7.13 6.81 1pvlA1 TRP 282 HH2 0.13 -0.00 -0.31 -0.04 7.19 6.96 1pvlA1 GLU 283 H -0.08 0.06 -0.19 -0.55 8.60 7.84 1pvlA1 GLU 283 HA -0.21 0.16 0.54 -0.75 4.29 4.03 1pvlA1 GLU 283 HB2 -0.06 0.03 0.08 -0.04 2.09 2.10 1pvlA1 GLU 283 HB3 -0.13 -0.08 0.07 -0.04 1.99 1.81 1pvlA1 GLU 283 HG2 -0.13 0.00 -0.12 -0.04 2.34 2.06 1pvlA1 GLU 283 HG3 -0.10 0.05 0.03 -0.04 2.34 2.28 1pvlA1 ASN 284 H -0.34 0.02 -0.14 -0.55 8.53 7.52 1pvlA1 ASN 284 HA -0.43 0.22 0.67 -0.75 4.76 4.46 1pvlA1 ASN 284 HB2 -0.23 -0.05 0.02 -0.04 2.88 2.58 1pvlA1 ASN 284 HB3 -0.20 0.03 0.06 -0.04 2.79 2.64 1pvlA1 ASN 284 HD21 -0.10 0.02 -0.05 -0.04 7.03 6.85 1pvlA1 ASN 284 HD22 -0.13 -0.02 -0.03 -0.04 7.74 7.52 1pvlA1 HIS 285 H -0.81 0.15 -0.35 -0.55 8.41 6.86 1pvlA1 HIS 285 HA -1.43 0.02 0.23 -0.75 4.63 2.70 1pvlA1 HIS 285 HB2 -0.41 0.09 0.09 -0.04 3.26 2.99 1pvlA1 HIS 285 HB3 -0.50 -0.03 0.10 -0.04 3.20 2.72 1pvlA1 HIS 285 HD2 -1.11 -0.01 -0.25 -0.04 6.97 5.56 1pvlA1 HIS 285 HE1 -0.15 -0.02 -0.05 -0.04 7.75 7.49 1pvlA1 THR 286 H -0.45 0.20 -0.05 -0.55 8.28 7.44 1pvlA1 THR 286 HA -0.16 0.25 0.94 -0.75 4.39 4.67 1pvlA1 THR 286 HB -0.12 0.05 0.05 -0.04 4.32 4.26 1pvlA1 THR 286 HG23 -0.12 0.06 -0.19 -0.04 1.22 0.94 1pvlA1 VAL 287 H -0.16 0.27 0.17 -0.55 8.24 7.96 1pvlA1 VAL 287 HA -0.21 0.29 1.07 -0.75 4.13 4.53 1pvlA1 VAL 287 HB -0.36 -0.03 -0.05 -0.04 2.12 1.64 1pvlA1 VAL 287 HG13 -1.20 -0.00 -0.24 -0.04 0.97 -0.52 1pvlA1 VAL 287 HG23 -0.42 -0.00 -0.14 -0.04 0.95 0.35 1pvlA1 LYS 288 H 0.01 0.48 0.28 -0.55 8.42 8.64 1pvlA1 LYS 288 HA 0.01 0.15 0.82 -0.75 4.32 4.55 1pvlA1 LYS 288 HB2 -0.04 0.01 -0.19 -0.04 1.87 1.60 1pvlA1 LYS 288 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.73 1pvlA1 LYS 288 HG2 -0.03 0.13 -0.12 -0.04 1.46 1.40 1pvlA1 LYS 288 HG3 -0.03 0.01 0.05 -0.04 1.46 1.45 1pvlA1 LYS 288 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 1pvlA1 LYS 288 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 1pvlA1 LYS 288 HE2 -0.03 -0.06 -0.07 -0.04 2.99 2.79 1pvlA1 LYS 288 HE3 -0.03 0.05 -0.08 -0.04 2.99 2.89 1pvlA1 LEU 289 H 0.01 0.16 0.11 -0.55 8.37 8.09 1pvlA1 LEU 289 HA -0.52 0.08 0.63 -0.75 4.35 3.79 1pvlA1 LEU 289 HB2 -0.11 -0.00 0.06 -0.04 1.64 1.54 1pvlA1 LEU 289 HB3 -0.09 0.00 0.10 -0.04 1.64 1.62 1pvlA1 LEU 289 HG -0.20 -0.00 -0.41 -0.04 1.64 0.98 1pvlA1 LEU 289 HD13 -0.61 0.06 -0.03 -0.04 0.93 0.31 1pvlA1 LEU 289 HD23 -0.06 0.00 -0.10 -0.04 0.89 0.68 1pvlA1 ILE 290 H -0.24 0.80 0.55 -0.55 8.25 8.80 1pvlA1 ILE 290 HA -0.07 0.09 0.64 -0.75 4.18 4.09 1pvlA1 ILE 290 HB -0.09 0.02 0.00 -0.04 1.89 1.78 1pvlA1 ILE 290 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.37 1pvlA1 ILE 290 HG13 -0.04 -0.01 -0.10 -0.04 1.21 1.02 1pvlA1 ILE 290 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.63 1pvlA1 ILE 290 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 1pvlA1 ASP 291 H -0.17 0.31 0.35 -0.55 8.40 8.34 1pvlA1 ASP 291 HA -0.08 0.17 0.26 -0.75 4.63 4.21 1pvlA1 ASP 291 HB2 -0.05 -0.02 0.24 -0.04 2.71 2.83 1pvlA1 ASP 291 HB3 -0.05 0.20 0.08 -0.04 2.70 2.88 1pvlA1 THR 292 H -0.06 0.30 0.21 -0.55 8.28 8.18 1pvlA1 THR 292 HA -0.16 0.31 0.92 -0.75 4.39 4.70 1pvlA1 THR 292 HB -0.09 -0.04 -0.15 -0.04 4.32 4.00 1pvlA1 THR 292 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.17 1pvlA1 GLN 293 H -0.20 0.65 0.35 -0.55 8.47 8.73 1pvlA1 GLN 293 HA -0.02 0.19 0.92 -0.75 4.36 4.69 1pvlA1 GLN 293 HB2 -0.05 -0.05 0.02 -0.04 2.15 2.04 1pvlA1 GLN 293 HB3 -0.02 0.03 -0.01 -0.04 2.02 1.98 1pvlA1 GLN 293 HG2 -0.05 -0.07 -0.34 -0.04 2.40 1.90 1pvlA1 GLN 293 HG3 -0.03 -0.01 -0.10 -0.04 2.39 2.21 1pvlA1 GLN 293 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 1pvlA1 GLN 293 HE22 -0.03 -0.05 -0.09 -0.04 7.69 7.49 1pvlA1 SER 294 H 0.03 0.25 0.20 -0.55 8.46 8.40 1pvlA1 SER 294 HA 0.11 0.37 1.16 -0.75 4.49 5.38 1pvlA1 SER 294 HB2 0.09 -0.02 0.15 -0.04 3.95 4.13 1pvlA1 SER 294 HB3 0.13 -0.02 0.04 -0.04 3.93 4.05 1pvlA1 LYS 295 H 0.07 0.61 0.39 -0.55 8.42 8.94 1pvlA1 LYS 295 HA 0.04 0.16 0.84 -0.75 4.32 4.60 1pvlA1 LYS 295 HB2 0.03 -0.01 -0.02 -0.04 1.87 1.83 1pvlA1 LYS 295 HB3 0.02 0.06 -0.23 -0.04 1.79 1.61 1pvlA1 LYS 295 HG2 0.03 0.04 -0.06 -0.04 1.46 1.43 1pvlA1 LYS 295 HG3 0.03 -0.03 -0.18 -0.04 1.46 1.24 1pvlA1 LYS 295 HD2 0.01 0.01 -0.12 -0.04 1.69 1.55 1pvlA1 LYS 295 HD3 0.01 0.00 -0.16 -0.04 1.68 1.49 1pvlA1 LYS 295 HE2 0.01 0.00 -0.16 -0.04 2.99 2.81 1pvlA1 LYS 295 HE3 0.02 -0.01 -0.13 -0.04 2.99 2.82 1pvlA1 GLU 296 H 0.04 0.29 0.13 -0.55 8.60 8.51 1pvlA1 GLU 296 HA 0.04 0.30 0.87 -0.75 4.29 4.75 1pvlA1 GLU 296 HB2 0.06 -0.03 -0.21 -0.04 2.09 1.88 1pvlA1 GLU 296 HB3 0.05 0.00 0.10 -0.04 1.99 2.10 1pvlA1 GLU 296 HG2 0.06 -0.10 -0.13 -0.04 2.34 2.14 1pvlA1 GLU 296 HG3 0.06 0.10 0.08 -0.04 2.34 2.54 1pvlA1 LYS 297 H 0.02 0.19 0.21 -0.55 8.42 8.28 1pvlA1 LYS 297 HA 0.03 0.19 0.79 -0.75 4.32 4.57 1pvlA1 LYS 297 HB2 0.01 0.01 0.08 -0.04 1.87 1.94 1pvlA1 LYS 297 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 1pvlA1 LYS 297 HG2 0.01 0.01 -0.03 -0.04 1.46 1.42 1pvlA1 LYS 297 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 1pvlA1 LYS 297 HD2 0.00 0.03 -0.02 -0.04 1.69 1.67 1pvlA1 LYS 297 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1pvlA1 LYS 297 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1pvlA1 LYS 297 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1pvlA1 ASN 298 H 0.05 0.01 -0.04 -0.55 8.53 8.01 1pvlA1 ASN 298 HA 0.06 0.18 0.78 -0.75 4.76 5.03 1pvlA1 ASN 298 HB2 0.04 -0.06 -0.19 -0.04 2.88 2.63 1pvlA1 ASN 298 HB3 0.07 0.13 0.27 -0.04 2.79 3.22 1pvlA1 ASN 298 HD21 0.04 -0.06 0.01 -0.04 7.03 6.99 1pvlA1 ASN 298 HD22 0.04 0.05 0.10 -0.04 7.74 7.89 1pvlA1 PRO 299 HA 0.18 0.08 0.39 -0.51 4.44 4.58 1pvlA1 PRO 299 HB2 0.05 0.01 -0.08 -0.04 2.28 2.21 1pvlA1 PRO 299 HB3 0.07 0.02 0.04 -0.04 2.02 2.12 1pvlA1 PRO 299 HG2 0.04 0.01 -0.05 -0.04 2.03 1.98 1pvlA1 PRO 299 HG3 0.04 0.05 -0.02 -0.04 2.03 2.05 1pvlA1 PRO 299 HD2 0.05 0.21 -0.10 -0.04 3.68 3.79 1pvlA1 PRO 299 HD3 0.06 0.09 -0.28 -0.04 3.65 3.48 1pvlA1 MET 300 H 0.05 0.10 0.11 -0.55 8.47 8.18 1pvlA1 MET 300 HA -0.12 0.04 0.33 -0.75 4.52 4.02 1pvlA1 MET 300 HB2 -0.04 0.07 -0.07 -0.04 2.15 2.07 1pvlA1 MET 300 HB3 -0.09 -0.15 0.19 -0.04 2.03 1.93 1pvlA1 MET 300 HG2 -0.03 0.04 0.05 -0.04 2.63 2.65 1pvlA1 MET 300 HG3 -0.01 -0.01 -0.01 -0.04 2.56 2.49 1pvlA1 MET 300 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 1pvlA1 SER 301 H -0.13 0.03 0.08 -0.55 8.46 7.89 1pvlA1 SER 301 HA -0.33 0.22 0.25 -0.75 4.49 3.88 1pvlA1 SER 301 HB2 -0.18 -0.06 -0.16 -0.04 3.95 3.51 1pvlA1 SER 301 HB3 -0.15 -0.02 -0.02 -0.04 3.93 3.69