============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 11 1.000 64.993 34.494 33.066 -99.200 -91.000 PHE 16 1.000 54.268 39.234 33.182 -99.200 -91.000 TYR 17 0.840 58.526 33.236 34.920 -99.200 -91.000 PHE 29 1.000 50.799 24.715 42.133 -99.200 -91.000 PHE 31 1.000 49.751 29.281 38.125 -99.200 -91.000 TRP 41 1.040 49.251 24.612 31.418 -99.200 -91.000 TRP6 41 1.020 51.334 23.814 32.192 -99.200 -91.000 HIS 56 0.900 57.373 25.119 44.058 -99.200 -91.000 TYR 58 0.840 45.854 20.118 42.303 -99.200 -91.000 TYR 66 0.840 40.436 16.312 42.697 -99.200 -91.000 TYR 77 0.840 49.745 26.927 25.938 -99.200 -91.000 PHE 85 1.000 43.995 14.341 35.533 -99.200 -91.000 PHE 86 1.000 39.135 20.584 30.886 -99.200 -91.000 TYR 100 0.840 38.793 29.367 36.297 -99.200 -91.000 PHE 102 1.000 42.884 22.677 38.674 -99.200 -91.000 PHE 111 1.000 55.234 25.413 26.489 -99.200 -91.000 TYR 115 0.840 57.079 22.793 32.719 -99.200 -91.000 PHE 120 1.000 56.775 28.261 32.224 -99.200 -91.000 TRP 128 1.040 38.144 38.380 25.343 -99.200 -91.000 TRP6 128 1.020 36.163 39.532 25.892 -99.200 -91.000 PHE 154 1.000 43.416 40.883 32.356 -99.200 -91.000 PHE 156 1.000 49.164 41.121 33.136 -99.200 -91.000 TYR 157 0.840 54.222 49.599 36.874 -99.200 -91.000 HIS 161 0.900 67.476 42.494 36.052 -99.200 -91.000 HIS 164 0.900 58.986 49.204 37.383 -99.200 -91.000 PHE 167 1.000 52.155 45.540 42.846 -99.200 -91.000 PHE 177 1.000 49.705 49.653 39.168 -99.200 -91.000 TYR 178 0.840 47.121 55.535 33.885 -99.200 -91.000 TYR 184 0.840 39.944 52.581 27.919 -99.200 -91.000 HIS 189 0.900 37.142 38.561 15.041 -99.200 -91.000 TYR 192 0.840 44.644 34.487 20.064 -99.200 -91.000 TRP 193 1.040 42.444 40.122 26.559 -99.200 -91.000 TRP6 193 1.020 40.655 41.535 27.181 -99.200 -91.000 HIS 200 0.900 53.215 53.665 10.734 -99.200 -91.000 PHE 226 1.000 55.988 45.137 9.081 -99.200 -91.000 PHE 241 1.000 72.908 24.909 11.109 -99.200 -91.000 PHE 244 1.000 65.503 31.986 17.178 -99.200 -91.000 TYR 245 0.840 67.418 37.394 11.291 -99.200 -91.000 PHE 257 1.000 58.616 46.444 15.632 -99.200 -91.000 PHE 259 1.000 52.914 48.208 16.443 -99.200 -91.000 TYR 266 0.840 48.755 53.088 21.142 -99.200 -91.000 TYR 272 0.840 60.913 50.998 26.116 -99.200 -91.000 TYR 273 0.840 62.897 46.168 18.804 -99.200 -91.000 HIS 276 0.900 70.489 44.789 26.340 -99.200 -91.000 PHE 294 1.000 49.147 34.506 14.683 -99.200 -91.000 PHE 299 1.000 52.660 43.820 12.790 -99.200 -91.000 PHE 305 1.000 52.323 47.927 22.866 -99.200 -91.000 TYR 309 0.840 53.220 52.357 24.820 -99.200 -91.000 PHE 310 1.000 48.190 50.472 33.801 -99.200 -91.000 PHE 313 1.000 45.350 43.205 28.732 -99.200 -91.000 TYR 315 0.840 37.744 39.464 30.557 -99.200 -91.000 HIS 318 0.900 32.611 42.934 24.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xe5B1 SER 1 HA -0.06 -0.08 0.23 -0.75 4.49 3.82 1xe5B1 SER 1 HB2 -0.04 -0.01 0.04 -0.04 3.95 3.90 1xe5B1 SER 1 HB3 -0.03 0.02 -0.09 -0.04 3.93 3.79 1xe5B1 SER 2 H -0.03 0.20 0.08 -0.55 8.46 8.17 1xe5B1 SER 2 HA -0.02 0.03 0.39 -0.75 4.49 4.14 1xe5B1 SER 2 HB2 -0.02 0.09 0.33 -0.04 3.95 4.31 1xe5B1 SER 2 HB3 -0.03 -0.01 -0.38 -0.04 3.93 3.46 1xe5B1 ASN 3 H -0.02 0.11 0.02 -0.55 8.53 8.09 1xe5B1 ASN 3 HA 0.00 0.21 0.86 -0.75 4.76 5.08 1xe5B1 ASN 3 HB2 0.00 -0.03 -0.09 -0.04 2.88 2.72 1xe5B1 ASN 3 HB3 0.03 0.10 -0.03 -0.04 2.79 2.85 1xe5B1 ASN 3 HD21 0.02 -0.01 -0.28 -0.04 7.03 6.71 1xe5B1 ASN 3 HD22 0.00 0.01 -0.26 -0.04 7.74 7.46 1xe5B1 ASP 4 H 0.01 0.49 0.28 -0.55 8.40 8.63 1xe5B1 ASP 4 HA 0.01 0.11 0.75 -0.75 4.63 4.74 1xe5B1 ASP 4 HB2 -0.00 0.08 0.14 -0.04 2.71 2.89 1xe5B1 ASP 4 HB3 0.00 -0.03 0.34 -0.04 2.70 2.97 1xe5B1 ASN 5 H 0.01 0.25 0.21 -0.55 8.53 8.46 1xe5B1 ASN 5 HA 0.08 0.19 0.82 -0.75 4.76 5.10 1xe5B1 ASN 5 HB2 -0.05 0.02 0.13 -0.04 2.88 2.94 1xe5B1 ASN 5 HB3 -0.11 0.01 -0.10 -0.04 2.79 2.56 1xe5B1 ASN 5 HD21 -0.04 -0.03 -0.17 -0.04 7.03 6.74 1xe5B1 ASN 5 HD22 -0.04 0.15 -0.16 -0.04 7.74 7.65 1xe5B1 ILE 6 H 0.20 0.52 0.30 -0.55 8.25 8.72 1xe5B1 ILE 6 HA 0.13 0.09 0.88 -0.75 4.18 4.54 1xe5B1 ILE 6 HB 0.05 0.01 0.26 -0.04 1.89 2.18 1xe5B1 ILE 6 HG12 0.02 -0.06 -0.13 -0.04 1.49 1.28 1xe5B1 ILE 6 HG13 0.05 -0.07 -0.54 -0.04 1.21 0.61 1xe5B1 ILE 6 HG23 0.06 0.02 -0.02 -0.04 0.93 0.95 1xe5B1 ILE 6 HD13 -0.04 0.03 -0.11 -0.04 0.88 0.72 1xe5B1 GLU 7 H 0.11 0.12 0.23 -0.55 8.60 8.51 1xe5B1 GLU 7 HA -0.33 0.20 0.45 -0.75 4.29 3.86 1xe5B1 GLU 7 HB2 0.02 -0.01 0.16 -0.04 2.09 2.21 1xe5B1 GLU 7 HB3 -0.02 -0.04 0.11 -0.04 1.99 1.99 1xe5B1 GLU 7 HG2 -0.20 0.03 0.04 -0.04 2.34 2.18 1xe5B1 GLU 7 HG3 -0.71 0.15 0.18 -0.04 2.34 1.91 1xe5B1 LEU 8 H -0.24 0.50 0.27 -0.55 8.37 8.36 1xe5B1 LEU 8 HA 0.11 0.32 1.11 -0.75 4.35 5.14 1xe5B1 LEU 8 HB2 -0.08 -0.13 -0.01 -0.04 1.64 1.38 1xe5B1 LEU 8 HB3 0.11 0.04 -0.04 -0.04 1.64 1.71 1xe5B1 LEU 8 HG 0.02 -0.03 -0.33 -0.04 1.64 1.27 1xe5B1 LEU 8 HD13 -0.11 0.03 -0.28 -0.04 0.93 0.53 1xe5B1 LEU 8 HD23 0.31 0.03 -0.21 -0.04 0.89 0.97 1xe5B1 VAL 9 H 0.15 0.60 0.38 -0.55 8.24 8.82 1xe5B1 VAL 9 HA 0.04 0.13 1.07 -0.75 4.13 4.62 1xe5B1 VAL 9 HB 0.10 0.08 0.08 -0.04 2.12 2.34 1xe5B1 VAL 9 HG13 0.05 0.00 -0.08 -0.04 0.97 0.90 1xe5B1 VAL 9 HG23 0.19 0.01 -0.02 -0.04 0.95 1.09 1xe5B1 ASP 10 H 0.06 0.15 0.20 -0.55 8.40 8.27 1xe5B1 ASP 10 HA 0.09 0.18 0.75 -0.75 4.63 4.90 1xe5B1 ASP 10 HB2 0.02 0.09 -0.05 -0.04 2.71 2.73 1xe5B1 ASP 10 HB3 0.09 0.01 0.05 -0.04 2.70 2.81 1xe5B1 PHE 11 H 0.10 0.73 0.29 -0.55 8.34 8.91 1xe5B1 PHE 11 HA 0.06 0.16 0.62 -0.75 4.62 4.70 1xe5B1 PHE 11 HB2 0.10 0.05 0.02 -0.04 3.15 3.28 1xe5B1 PHE 11 HB3 -0.10 -0.03 0.17 -0.04 3.06 3.06 1xe5B1 PHE 11 HD2 0.05 -0.03 0.05 -0.04 7.28 7.31 1xe5B1 PHE 11 HE2 0.04 0.02 -0.02 -0.04 7.38 7.37 1xe5B1 PHE 11 HZ 0.03 0.03 -0.02 -0.04 7.32 7.32 1xe5B1 GLN 12 H -0.15 0.19 -0.03 -0.55 8.47 7.94 1xe5B1 GLN 12 HA -0.60 0.03 0.30 -0.75 4.36 3.33 1xe5B1 GLN 12 HB2 -0.96 0.12 -0.28 -0.04 2.15 0.99 1xe5B1 GLN 12 HB3 -0.47 0.06 0.15 -0.04 2.02 1.72 1xe5B1 GLN 12 HG2 -0.87 -0.07 -0.09 -0.04 2.40 1.32 1xe5B1 GLN 12 HG3 -0.78 0.05 -0.05 -0.04 2.39 1.57 1xe5B1 GLN 12 HE21 -0.16 0.01 0.01 -0.04 6.97 6.78 1xe5B1 GLN 12 HE22 -0.10 0.01 0.01 -0.04 7.69 7.58 1xe5B1 ASN 13 H -0.08 -0.02 -0.17 -0.55 8.53 7.71 1xe5B1 ASN 13 HA -0.02 0.04 0.23 -0.75 4.76 4.25 1xe5B1 ASN 13 HB2 -0.06 0.13 0.19 -0.04 2.88 3.10 1xe5B1 ASN 13 HB3 -0.00 0.15 0.29 -0.04 2.79 3.19 1xe5B1 ASN 13 HD21 -0.01 -0.21 0.09 -0.04 7.03 6.85 1xe5B1 ASN 13 HD22 -0.05 0.13 0.03 -0.04 7.74 7.80 1xe5B1 ILE 14 H -0.11 0.47 -0.08 -0.55 8.25 7.98 1xe5B1 ILE 14 HA 0.00 0.26 0.94 -0.75 4.18 4.64 1xe5B1 ILE 14 HB 0.08 -0.05 0.15 -0.04 1.89 2.02 1xe5B1 ILE 14 HG12 -0.36 -0.02 -0.01 -0.04 1.49 1.06 1xe5B1 ILE 14 HG13 -0.11 -0.09 0.00 -0.04 1.21 0.97 1xe5B1 ILE 14 HG23 0.07 -0.02 -0.03 -0.04 0.93 0.90 1xe5B1 ILE 14 HD13 -0.07 0.02 -0.14 -0.04 0.88 0.64 1xe5B1 MET 15 H 0.06 0.32 0.29 -0.55 8.47 8.59 1xe5B1 MET 15 HA -0.06 0.18 0.69 -0.75 4.52 4.58 1xe5B1 MET 15 HB2 0.01 0.01 -0.15 -0.04 2.15 1.98 1xe5B1 MET 15 HB3 -0.09 -0.04 0.02 -0.04 2.03 1.88 1xe5B1 MET 15 HG2 -0.14 -0.05 -0.01 -0.04 2.63 2.39 1xe5B1 MET 15 HG3 -0.71 0.07 0.00 -0.04 2.56 1.89 1xe5B1 MET 15 HE3 -0.08 -0.02 -0.18 -0.04 2.10 1.78 1xe5B1 PHE 16 H -0.52 0.27 0.23 -0.55 8.34 7.76 1xe5B1 PHE 16 HA -0.26 0.18 0.75 -0.75 4.62 4.53 1xe5B1 PHE 16 HB2 -0.07 0.04 0.02 -0.04 3.15 3.10 1xe5B1 PHE 16 HB3 -0.11 0.03 -0.08 -0.04 3.06 2.86 1xe5B1 PHE 16 HD2 -0.07 0.03 -0.17 -0.04 7.28 7.04 1xe5B1 PHE 16 HE2 -0.08 -0.02 -0.03 -0.04 7.38 7.21 1xe5B1 PHE 16 HZ -0.77 -0.02 -0.01 -0.04 7.32 6.48 1xe5B1 TYR 17 H 0.13 0.59 0.35 -0.55 8.29 8.80 1xe5B1 TYR 17 HA -0.12 0.23 1.00 -0.75 4.56 4.92 1xe5B1 TYR 17 HB2 0.04 -0.04 -0.02 -0.04 3.06 3.00 1xe5B1 TYR 17 HB3 -0.00 0.03 0.08 -0.04 2.98 3.05 1xe5B1 TYR 17 HD2 -0.08 0.07 -0.16 -0.04 7.15 6.94 1xe5B1 TYR 17 HE2 -0.12 0.01 -0.10 -0.04 6.85 6.60 1xe5B1 GLY 18 H 0.22 0.50 0.38 -0.55 8.43 8.98 1xe5B1 GLY 18 HA2 0.15 0.17 0.75 -0.51 4.01 4.57 1xe5B1 GLY 18 HA3 0.18 0.07 0.41 -0.51 4.01 4.16 1xe5B1 ASP 19 H 0.10 0.20 0.25 -0.55 8.40 8.40 1xe5B1 ASP 19 HA 0.18 0.33 1.07 -0.75 4.63 5.45 1xe5B1 ASP 19 HB2 0.05 -0.05 0.15 -0.04 2.71 2.82 1xe5B1 ASP 19 HB3 0.03 0.01 0.13 -0.04 2.70 2.83 1xe5B1 ALA 20 H 0.29 0.54 0.42 -0.55 8.40 9.10 1xe5B1 ALA 20 HA 0.07 0.10 0.59 -0.75 4.34 4.34 1xe5B1 ALA 20 HB3 -0.05 0.02 -0.05 -0.04 1.41 1.28 1xe5B1 GLU 21 H 0.06 0.56 0.32 -0.55 8.60 8.99 1xe5B1 GLU 21 HA 0.27 0.26 1.09 -0.75 4.29 5.15 1xe5B1 GLU 21 HB2 0.07 0.47 0.04 -0.04 2.09 2.63 1xe5B1 GLU 21 HB3 0.03 -0.16 -0.29 -0.04 1.99 1.54 1xe5B1 GLU 21 HG2 0.04 0.05 0.15 -0.04 2.34 2.54 1xe5B1 GLU 21 HG3 0.03 0.05 -0.06 -0.04 2.34 2.32 1xe5B1 VAL 22 H 0.27 0.62 0.33 -0.55 8.24 8.90 1xe5B1 VAL 22 HA -0.01 0.30 0.86 -0.75 4.13 4.53 1xe5B1 VAL 22 HB -0.06 -0.04 -0.07 -0.04 2.12 1.91 1xe5B1 VAL 22 HG13 -0.64 -0.04 -0.18 -0.04 0.97 0.06 1xe5B1 VAL 22 HG23 -0.26 0.01 -0.34 -0.04 0.95 0.32 1xe5B1 GLY 23 H 0.13 0.10 0.13 -0.55 8.43 8.24 1xe5B1 GLY 23 HA2 0.22 -0.22 0.37 -0.51 4.01 3.87 1xe5B1 GLY 23 HA3 0.24 0.10 0.63 -0.51 4.01 4.48 1xe5B1 ASP 24 H 0.12 -0.14 0.19 -0.55 8.40 8.02 1xe5B1 ASP 24 HA 0.07 0.21 0.52 -0.75 4.63 4.68 1xe5B1 ASP 24 HB2 0.05 0.07 0.03 -0.04 2.71 2.82 1xe5B1 ASP 24 HB3 0.07 0.01 0.04 -0.04 2.70 2.78 1xe5B1 ASN 25 H 0.07 -0.07 0.08 -0.55 8.53 8.07 1xe5B1 ASN 25 HA 0.03 0.10 0.65 -0.75 4.76 4.79 1xe5B1 ASN 25 HB2 0.03 -0.09 0.08 -0.04 2.88 2.85 1xe5B1 ASN 25 HB3 0.03 0.02 0.15 -0.04 2.79 2.95 1xe5B1 ASN 25 HD21 0.04 -0.04 -0.00 -0.04 7.03 6.99 1xe5B1 ASN 25 HD22 0.02 -0.05 0.04 -0.04 7.74 7.71 1xe5B1 GLN 26 H 0.01 0.04 -0.00 -0.55 8.47 7.97 1xe5B1 GLN 26 HA 0.02 0.13 0.27 -0.75 4.36 4.02 1xe5B1 GLN 26 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.18 1xe5B1 GLN 26 HB3 -0.03 -0.10 0.13 -0.04 2.02 1.98 1xe5B1 GLN 26 HG2 -0.05 -0.02 -0.14 -0.04 2.40 2.14 1xe5B1 GLN 26 HG3 -0.00 0.05 -0.09 -0.04 2.39 2.31 1xe5B1 GLN 26 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 1xe5B1 GLN 26 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.55 1xe5B1 GLN 27 H -0.03 -0.02 -0.03 -0.55 8.47 7.84 1xe5B1 GLN 27 HA -0.14 0.00 0.35 -0.75 4.36 3.81 1xe5B1 GLN 27 HB2 0.17 0.58 0.23 -0.04 2.15 3.09 1xe5B1 GLN 27 HB3 0.22 -0.07 0.18 -0.04 2.02 2.31 1xe5B1 GLN 27 HG2 0.05 0.01 0.08 -0.04 2.40 2.50 1xe5B1 GLN 27 HG3 0.07 -0.10 -0.09 -0.04 2.39 2.22 1xe5B1 GLN 27 HE21 0.13 -0.02 -0.12 -0.04 6.97 6.91 1xe5B1 GLN 27 HE22 0.15 -0.02 -0.11 -0.04 7.69 7.67 1xe5B1 PRO 28 HA -0.14 0.19 0.49 -0.51 4.44 4.46 1xe5B1 PRO 28 HB2 -0.26 0.03 -0.03 -0.04 2.28 1.98 1xe5B1 PRO 28 HB3 -0.13 0.01 0.01 -0.04 2.02 1.86 1xe5B1 PRO 28 HG2 -0.32 0.05 0.02 -0.04 2.03 1.74 1xe5B1 PRO 28 HG3 -0.15 0.01 0.04 -0.04 2.03 1.89 1xe5B1 PRO 28 HD2 -0.26 0.11 0.17 -0.04 3.68 3.66 1xe5B1 PRO 28 HD3 -0.14 -0.06 0.15 -0.04 3.65 3.56 1xe5B1 PHE 29 H -0.02 0.34 0.32 -0.55 8.34 8.42 1xe5B1 PHE 29 HA -0.30 0.09 0.58 -0.75 4.62 4.23 1xe5B1 PHE 29 HB2 -0.41 0.03 -0.06 -0.04 3.15 2.67 1xe5B1 PHE 29 HB3 -0.75 -0.07 0.03 -0.04 3.06 2.22 1xe5B1 PHE 29 HD2 -0.04 0.02 -0.08 -0.04 7.28 7.13 1xe5B1 PHE 29 HE2 0.08 0.03 -0.37 -0.04 7.38 7.07 1xe5B1 PHE 29 HZ 0.23 -0.14 -0.35 -0.04 7.32 7.02 1xe5B1 THR 30 H -0.22 0.19 0.22 -0.55 8.28 7.92 1xe5B1 THR 30 HA -0.05 0.18 0.82 -0.75 4.39 4.59 1xe5B1 THR 30 HB -0.21 0.04 0.26 -0.04 4.32 4.36 1xe5B1 THR 30 HG23 -0.19 -0.01 -0.17 -0.04 1.22 0.81 1xe5B1 PHE 31 H 0.16 0.72 0.32 -0.55 8.34 8.99 1xe5B1 PHE 31 HA -0.14 0.27 1.01 -0.75 4.62 5.01 1xe5B1 PHE 31 HB2 -0.07 0.08 -0.09 -0.04 3.15 3.03 1xe5B1 PHE 31 HB3 -0.17 -0.05 -0.20 -0.04 3.06 2.60 1xe5B1 PHE 31 HD2 -0.19 0.00 -0.42 -0.04 7.28 6.64 1xe5B1 PHE 31 HE2 -0.16 0.17 -0.21 -0.04 7.38 7.14 1xe5B1 PHE 31 HZ -0.29 0.03 -0.29 -0.04 7.32 6.73 1xe5B1 ILE 32 H -0.23 0.48 0.33 -0.55 8.25 8.28 1xe5B1 ILE 32 HA -0.21 0.23 0.81 -0.75 4.18 4.25 1xe5B1 ILE 32 HB -0.42 -0.08 0.20 -0.04 1.89 1.55 1xe5B1 ILE 32 HG12 -0.35 0.08 0.07 -0.04 1.49 1.25 1xe5B1 ILE 32 HG13 -1.23 0.03 0.04 -0.04 1.21 0.01 1xe5B1 ILE 32 HG23 -0.33 0.01 -0.15 -0.04 0.93 0.42 1xe5B1 ILE 32 HD13 -0.87 0.00 -0.04 -0.04 0.88 -0.06 1xe5B1 LEU 33 H -0.18 0.27 -0.02 -0.55 8.37 7.90 1xe5B1 LEU 33 HA -0.04 0.23 0.75 -0.75 4.35 4.54 1xe5B1 LEU 33 HB2 0.37 0.01 0.06 -0.04 1.64 2.04 1xe5B1 LEU 33 HB3 0.28 -0.00 -0.09 -0.04 1.64 1.79 1xe5B1 LEU 33 HG 0.13 -0.01 -0.10 -0.04 1.64 1.63 1xe5B1 LEU 33 HD13 0.28 0.01 -0.10 -0.04 0.93 1.07 1xe5B1 LEU 33 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 1xe5B1 ASP 34 H -0.04 0.64 0.11 -0.55 8.40 8.56 1xe5B1 ASP 34 HA -0.08 -0.01 0.40 -0.75 4.63 4.19 1xe5B1 ASP 34 HB2 -0.11 0.11 -0.38 -0.04 2.71 2.28 1xe5B1 ASP 34 HB3 -0.01 0.09 -0.08 -0.04 2.70 2.66 1xe5B1 THR 35 H -0.03 0.07 0.24 -0.55 8.28 8.01 1xe5B1 THR 35 HA 0.17 0.14 0.38 -0.75 4.39 4.32 1xe5B1 THR 35 HB 0.02 0.09 0.16 -0.04 4.32 4.55 1xe5B1 THR 35 HG23 -0.42 0.04 -0.01 -0.04 1.22 0.79 1xe5B1 GLY 36 H 0.14 -0.10 -0.35 -0.55 8.43 7.59 1xe5B1 GLY 36 HA2 0.44 0.16 0.62 -0.51 4.01 4.71 1xe5B1 GLY 36 HA3 0.27 -0.02 0.22 -0.51 4.01 3.96 1xe5B1 SER 37 H 0.20 0.26 -0.27 -0.55 8.46 8.11 1xe5B1 SER 37 HA 0.18 0.24 0.46 -0.75 4.49 4.62 1xe5B1 SER 37 HB2 0.32 -0.04 0.11 -0.04 3.95 4.30 1xe5B1 SER 37 HB3 0.41 0.07 -0.11 -0.04 3.93 4.26 1xe5B1 ALA 38 H 0.15 0.21 0.01 -0.55 8.40 8.22 1xe5B1 ALA 38 HA 0.13 0.00 0.66 -0.75 4.34 4.38 1xe5B1 ALA 38 HB3 0.10 0.02 -0.25 -0.04 1.41 1.24 1xe5B1 ASN 39 H 0.19 0.10 0.04 -0.55 8.53 8.32 1xe5B1 ASN 39 HA 0.17 0.28 0.93 -0.75 4.76 5.39 1xe5B1 ASN 39 HB2 0.23 -0.05 -0.01 -0.04 2.88 3.00 1xe5B1 ASN 39 HB3 0.24 0.11 -0.04 -0.04 2.79 3.06 1xe5B1 ASN 39 HD21 0.20 0.35 0.17 -0.04 7.03 7.70 1xe5B1 ASN 39 HD22 0.24 0.02 0.05 -0.04 7.74 8.01 1xe5B1 LEU 40 H 0.22 0.25 0.21 -0.55 8.37 8.51 1xe5B1 LEU 40 HA 0.04 0.31 1.09 -0.75 4.35 5.03 1xe5B1 LEU 40 HB2 0.10 -0.01 0.05 -0.04 1.64 1.73 1xe5B1 LEU 40 HB3 0.25 0.04 0.16 -0.04 1.64 2.05 1xe5B1 LEU 40 HG -0.01 -0.06 -0.28 -0.04 1.64 1.25 1xe5B1 LEU 40 HD13 -0.36 0.01 -0.09 -0.04 0.93 0.45 1xe5B1 LEU 40 HD23 -0.09 0.02 -0.14 -0.04 0.89 0.63 1xe5B1 TRP 41 H -0.05 0.57 0.28 -0.55 7.97 8.22 1xe5B1 TRP 41 HA 0.15 0.17 0.50 -0.75 4.62 4.68 1xe5B1 TRP 41 HB2 0.03 0.05 0.03 -0.04 3.23 3.30 1xe5B1 TRP 41 HB3 0.07 -0.01 -0.08 -0.04 3.23 3.18 1xe5B1 TRP 41 HD1 0.21 -0.01 -0.21 -0.04 7.22 7.18 1xe5B1 TRP 41 HE1 0.28 0.01 -0.14 -0.04 10.20 10.31 1xe5B1 TRP 41 HE3 -0.01 0.03 -0.55 -0.04 7.59 7.03 1xe5B1 TRP 41 HZ2 -0.17 0.01 -0.19 -0.04 7.44 7.06 1xe5B1 TRP 41 HZ3 -0.05 0.10 -0.08 -0.04 7.13 7.07 1xe5B1 TRP 41 HH2 -0.49 0.06 -0.14 -0.04 7.19 6.59 1xe5B1 VAL 42 H 0.36 0.64 0.29 -0.55 8.24 8.98 1xe5B1 VAL 42 HA -0.13 0.18 0.65 -0.75 4.13 4.08 1xe5B1 VAL 42 HB -0.36 -0.02 -0.34 -0.04 2.12 1.36 1xe5B1 VAL 42 HG13 -0.23 -0.01 -0.19 -0.04 0.97 0.50 1xe5B1 VAL 42 HG23 -1.39 0.04 -0.13 -0.04 0.95 -0.57 1xe5B1 PRO 43 HA 0.21 -0.03 0.68 -0.51 4.44 4.80 1xe5B1 PRO 43 HB2 0.21 0.09 0.00 -0.04 2.28 2.53 1xe5B1 PRO 43 HB3 0.35 -0.03 0.06 -0.04 2.02 2.36 1xe5B1 PRO 43 HG2 0.21 0.26 0.16 -0.04 2.03 2.61 1xe5B1 PRO 43 HG3 0.25 0.10 0.10 -0.04 2.03 2.44 1xe5B1 PRO 43 HD2 -0.13 0.09 0.12 -0.04 3.68 3.72 1xe5B1 PRO 43 HD3 0.08 0.29 -0.05 -0.04 3.65 3.93 1xe5B1 SER 44 H 0.11 0.54 0.40 -0.55 8.46 8.96 1xe5B1 SER 44 HA 0.22 0.10 0.56 -0.75 4.49 4.61 1xe5B1 SER 44 HB2 0.05 0.00 -0.02 -0.04 3.95 3.94 1xe5B1 SER 44 HB3 0.10 -0.04 -0.04 -0.04 3.93 3.91 1xe5B1 VAL 45 H 0.08 0.43 0.13 -0.55 8.24 8.33 1xe5B1 VAL 45 HA 0.07 0.23 0.60 -0.75 4.13 4.27 1xe5B1 VAL 45 HB 0.03 -0.04 -0.28 -0.04 2.12 1.79 1xe5B1 VAL 45 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.82 1xe5B1 VAL 45 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 1xe5B1 LYS 46 H 0.08 -0.01 -0.15 -0.55 8.42 7.78 1xe5B1 LYS 46 HA 0.04 0.18 0.55 -0.75 4.32 4.35 1xe5B1 LYS 46 HB2 0.14 -0.05 0.02 -0.04 1.87 1.94 1xe5B1 LYS 46 HB3 0.09 0.02 0.11 -0.04 1.79 1.97 1xe5B1 LYS 46 HG2 0.05 -0.08 0.00 -0.04 1.46 1.39 1xe5B1 LYS 46 HG3 0.06 0.01 0.01 -0.04 1.46 1.50 1xe5B1 LYS 46 HD2 0.03 0.07 0.01 -0.04 1.69 1.76 1xe5B1 LYS 46 HD3 0.02 0.01 -0.11 -0.04 1.68 1.55 1xe5B1 LYS 46 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1xe5B1 LYS 46 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1xe5B1 CYS 47 H 0.07 0.32 -0.68 -0.55 8.50 7.66 1xe5B1 CYS 47 HA 0.05 0.06 0.81 -0.75 4.58 4.75 1xe5B1 CYS 47 HB2 0.06 0.07 0.25 -0.04 2.97 3.32 1xe5B1 CYS 47 HB3 0.08 0.31 0.11 -0.04 2.97 3.43 1xe5B1 THR 48 H 0.03 0.10 0.17 -0.55 8.28 8.03 1xe5B1 THR 48 HA 0.02 0.32 0.85 -0.75 4.39 4.84 1xe5B1 THR 48 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 1xe5B1 THR 48 HG23 0.02 0.03 -0.17 -0.04 1.22 1.05 1xe5B1 THR 49 H 0.03 0.00 0.02 -0.55 8.28 7.79 1xe5B1 THR 49 HA 0.02 0.12 0.44 -0.75 4.39 4.22 1xe5B1 THR 49 HB 0.05 -0.09 0.03 -0.04 4.32 4.27 1xe5B1 THR 49 HG23 0.03 -0.04 0.12 -0.04 1.22 1.29 1xe5B1 ALA 50 H 0.02 0.12 0.17 -0.55 8.40 8.17 1xe5B1 ALA 50 HA 0.01 0.20 0.40 -0.75 4.34 4.19 1xe5B1 ALA 50 HB3 0.01 0.02 0.08 -0.04 1.41 1.49 1xe5B1 GLY 51 H 0.06 -0.07 -0.25 -0.55 8.43 7.63 1xe5B1 GLY 51 HA2 -0.01 0.18 0.47 -0.51 4.01 4.15 1xe5B1 GLY 51 HA3 0.17 -0.03 0.15 -0.51 4.01 3.78 1xe5B1 CYS 52 H 0.10 -0.05 -0.33 -0.55 8.50 7.67 1xe5B1 CYS 52 HA 0.11 0.12 0.29 -0.75 4.58 4.35 1xe5B1 CYS 52 HB2 0.07 0.03 -0.19 -0.04 2.97 2.83 1xe5B1 CYS 52 HB3 0.08 0.19 -0.12 -0.04 2.97 3.08 1xe5B1 LEU 53 H 0.01 0.18 -0.52 -0.55 8.37 7.49 1xe5B1 LEU 53 HA -0.02 0.06 0.33 -0.75 4.35 3.97 1xe5B1 LEU 53 HB2 -0.01 -0.00 0.05 -0.04 1.64 1.64 1xe5B1 LEU 53 HB3 -0.03 0.03 -0.11 -0.04 1.64 1.49 1xe5B1 LEU 53 HG -0.01 0.01 0.04 -0.04 1.64 1.63 1xe5B1 LEU 53 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 1xe5B1 LEU 53 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 1xe5B1 THR 54 H -0.07 0.30 -0.54 -0.55 8.28 7.41 1xe5B1 THR 54 HA -0.10 0.13 0.82 -0.75 4.39 4.48 1xe5B1 THR 54 HB -0.12 -0.04 0.16 -0.04 4.32 4.28 1xe5B1 THR 54 HG23 -0.07 0.00 -0.04 -0.04 1.22 1.07 1xe5B1 LYS 55 H -0.08 0.46 -0.28 -0.55 8.42 7.96 1xe5B1 LYS 55 HA -0.14 0.16 0.77 -0.75 4.32 4.36 1xe5B1 LYS 55 HB2 0.02 0.01 -0.04 -0.04 1.87 1.82 1xe5B1 LYS 55 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1xe5B1 LYS 55 HG2 -0.20 0.18 -0.12 -0.04 1.46 1.27 1xe5B1 LYS 55 HG3 -0.21 -0.12 -0.12 -0.04 1.46 0.96 1xe5B1 LYS 55 HD2 -0.40 -0.00 -0.15 -0.04 1.69 1.10 1xe5B1 LYS 55 HD3 -0.33 0.08 -0.32 -0.04 1.68 1.07 1xe5B1 LYS 55 HE2 -0.72 -0.11 -0.15 -0.04 2.99 1.97 1xe5B1 LYS 55 HE3 -1.94 -0.19 -0.15 -0.04 2.99 0.67 1xe5B1 HIS 56 H 0.12 0.09 0.14 -0.55 8.41 8.22 1xe5B1 HIS 56 HA -0.02 0.05 0.72 -0.75 4.63 4.63 1xe5B1 HIS 56 HB2 -0.03 -0.10 0.21 -0.04 3.26 3.29 1xe5B1 HIS 56 HB3 -0.27 0.12 0.06 -0.04 3.20 3.06 1xe5B1 HIS 56 HD2 -0.15 -0.02 0.03 -0.04 6.97 6.78 1xe5B1 HIS 56 HE1 -0.10 0.01 -0.02 -0.04 7.75 7.60 1xe5B1 LEU 57 H 0.12 0.10 0.17 -0.55 8.37 8.22 1xe5B1 LEU 57 HA 0.30 0.38 0.75 -0.75 4.35 5.03 1xe5B1 LEU 57 HB2 0.09 -0.10 -0.03 -0.04 1.64 1.56 1xe5B1 LEU 57 HB3 0.13 -0.07 -0.37 -0.04 1.64 1.29 1xe5B1 LEU 57 HG 0.06 0.16 -0.19 -0.04 1.64 1.63 1xe5B1 LEU 57 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 1xe5B1 LEU 57 HD23 0.12 0.10 -0.24 -0.04 0.89 0.82 1xe5B1 TYR 58 H 0.31 0.45 0.15 -0.55 8.29 8.65 1xe5B1 TYR 58 HA 0.35 0.20 0.68 -0.75 4.56 5.05 1xe5B1 TYR 58 HB2 0.09 0.11 -0.16 -0.04 3.06 3.05 1xe5B1 TYR 58 HB3 0.10 -0.03 -0.06 -0.04 2.98 2.95 1xe5B1 TYR 58 HD2 0.22 0.04 -0.14 -0.04 7.15 7.24 1xe5B1 TYR 58 HE2 0.23 0.00 -0.23 -0.04 6.85 6.82 1xe5B1 ASP 59 H -0.03 0.34 0.08 -0.55 8.40 8.25 1xe5B1 ASP 59 HA -0.22 0.01 0.70 -0.75 4.63 4.37 1xe5B1 ASP 59 HB2 -0.04 0.11 0.07 -0.04 2.71 2.80 1xe5B1 ASP 59 HB3 -0.09 0.00 0.10 -0.04 2.70 2.67 1xe5B1 SER 60 H -0.51 0.20 0.10 -0.55 8.46 7.71 1xe5B1 SER 60 HA -0.65 0.10 0.28 -0.75 4.49 3.47 1xe5B1 SER 60 HB2 -1.88 0.02 0.06 -0.04 3.95 2.11 1xe5B1 SER 60 HB3 -0.51 0.03 0.05 -0.04 3.93 3.45 1xe5B1 SER 61 H -0.22 0.05 -0.35 -0.55 8.46 7.40 1xe5B1 SER 61 HA -0.05 0.23 0.87 -0.75 4.49 4.79 1xe5B1 SER 61 HB2 -0.02 0.05 0.14 -0.04 3.95 4.08 1xe5B1 SER 61 HB3 -0.07 -0.02 0.02 -0.04 3.93 3.82 1xe5B1 LYS 62 H -0.07 0.33 -0.40 -0.55 8.42 7.74 1xe5B1 LYS 62 HA 0.00 0.14 0.31 -0.75 4.32 4.02 1xe5B1 LYS 62 HB2 -0.03 0.09 0.07 -0.04 1.87 1.97 1xe5B1 LYS 62 HB3 0.01 -0.04 0.22 -0.04 1.79 1.94 1xe5B1 LYS 62 HG2 -0.03 0.18 -0.09 -0.04 1.46 1.48 1xe5B1 LYS 62 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.34 1xe5B1 LYS 62 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1xe5B1 LYS 62 HD3 0.00 -0.04 0.09 -0.04 1.68 1.69 1xe5B1 LYS 62 HE2 -0.00 0.15 0.16 -0.04 2.99 3.26 1xe5B1 LYS 62 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.99 1xe5B1 SER 63 H 0.04 0.29 -0.01 -0.55 8.46 8.24 1xe5B1 SER 63 HA 0.08 0.05 0.86 -0.75 4.49 4.73 1xe5B1 SER 63 HB2 0.14 -0.18 0.17 -0.04 3.95 4.05 1xe5B1 SER 63 HB3 0.12 0.12 -0.16 -0.04 3.93 3.97 1xe5B1 ARG 64 H 0.08 0.17 0.17 -0.55 8.46 8.32 1xe5B1 ARG 64 HA 0.09 0.13 0.39 -0.75 4.34 4.20 1xe5B1 ARG 64 HB2 0.07 -0.02 0.09 -0.04 1.90 1.99 1xe5B1 ARG 64 HB3 0.06 0.07 0.07 -0.04 1.80 1.96 1xe5B1 ARG 64 HG2 0.05 0.05 0.03 -0.04 1.67 1.76 1xe5B1 ARG 64 HG3 0.05 -0.07 0.03 -0.04 1.67 1.65 1xe5B1 ARG 64 HD2 0.04 -0.00 0.02 -0.04 3.22 3.24 1xe5B1 ARG 64 HD3 0.04 0.03 0.00 -0.04 3.22 3.25 1xe5B1 THR 65 H 0.14 -0.08 -0.24 -0.55 8.28 7.55 1xe5B1 THR 65 HA 0.09 0.22 0.47 -0.75 4.39 4.42 1xe5B1 THR 65 HB 0.12 -0.02 0.05 -0.04 4.32 4.43 1xe5B1 THR 65 HG23 0.07 0.02 -0.05 -0.04 1.22 1.22 1xe5B1 TYR 66 H 0.28 0.19 -0.22 -0.55 8.29 7.99 1xe5B1 TYR 66 HA 0.19 0.18 0.65 -0.75 4.56 4.82 1xe5B1 TYR 66 HB2 0.22 -0.07 0.21 -0.04 3.06 3.37 1xe5B1 TYR 66 HB3 0.11 0.14 0.22 -0.04 2.98 3.40 1xe5B1 TYR 66 HD2 0.21 0.05 -0.03 -0.04 7.15 7.34 1xe5B1 TYR 66 HE2 0.15 -0.02 -0.03 -0.04 6.85 6.90 1xe5B1 GLU 67 H -0.30 0.47 0.28 -0.55 8.60 8.50 1xe5B1 GLU 67 HA -0.28 0.12 0.84 -0.75 4.29 4.22 1xe5B1 GLU 67 HB2 -0.12 -0.07 0.13 -0.04 2.09 1.99 1xe5B1 GLU 67 HB3 -0.11 0.02 0.05 -0.04 1.99 1.91 1xe5B1 GLU 67 HG2 -0.03 0.10 -0.28 -0.04 2.34 2.08 1xe5B1 GLU 67 HG3 -0.02 0.13 -0.15 -0.04 2.34 2.27 1xe5B1 LYS 68 H -0.41 0.14 0.07 -0.55 8.42 7.67 1xe5B1 LYS 68 HA -0.26 -0.05 0.34 -0.75 4.32 3.59 1xe5B1 LYS 68 HB2 0.10 -0.03 0.06 -0.04 1.87 1.96 1xe5B1 LYS 68 HB3 0.07 0.00 0.09 -0.04 1.79 1.91 1xe5B1 LYS 68 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.40 1xe5B1 LYS 68 HG3 -0.02 0.06 -0.21 -0.04 1.46 1.25 1xe5B1 LYS 68 HD2 0.08 -0.01 -0.00 -0.04 1.69 1.72 1xe5B1 LYS 68 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1xe5B1 LYS 68 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.95 1xe5B1 LYS 68 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 1xe5B1 ASP 69 H 0.08 0.07 0.24 -0.55 8.40 8.24 1xe5B1 ASP 69 HA -0.01 0.19 0.72 -0.75 4.63 4.77 1xe5B1 ASP 69 HB2 -0.03 0.11 -0.12 -0.04 2.71 2.62 1xe5B1 ASP 69 HB3 0.11 0.03 -0.18 -0.04 2.70 2.63 1xe5B1 GLY 70 H 0.22 0.60 0.28 -0.55 8.43 8.99 1xe5B1 GLY 70 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 1xe5B1 GLY 70 HA3 -0.03 0.12 0.37 -0.51 4.01 3.97 1xe5B1 THR 71 H 0.16 0.05 -0.28 -0.55 8.28 7.67 1xe5B1 THR 71 HA 0.07 0.07 0.44 -0.75 4.39 4.21 1xe5B1 THR 71 HB 0.36 -0.07 0.04 -0.04 4.32 4.60 1xe5B1 THR 71 HG23 0.10 0.05 0.03 -0.04 1.22 1.36 1xe5B1 LYS 72 H 0.04 0.10 0.25 -0.55 8.42 8.25 1xe5B1 LYS 72 HA 0.03 0.23 0.71 -0.75 4.32 4.53 1xe5B1 LYS 72 HB2 0.00 -0.04 0.17 -0.04 1.87 1.96 1xe5B1 LYS 72 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.78 1xe5B1 LYS 72 HG2 0.02 0.06 0.10 -0.04 1.46 1.60 1xe5B1 LYS 72 HG3 0.01 0.01 0.14 -0.04 1.46 1.58 1xe5B1 LYS 72 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 1xe5B1 LYS 72 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1xe5B1 LYS 72 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 1xe5B1 LYS 72 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1xe5B1 VAL 73 H -0.12 0.51 0.23 -0.55 8.24 8.30 1xe5B1 VAL 73 HA -0.13 0.16 0.68 -0.75 4.13 4.09 1xe5B1 VAL 73 HB -0.36 -0.06 -0.27 -0.04 2.12 1.39 1xe5B1 VAL 73 HG13 -0.25 0.04 -0.10 -0.04 0.97 0.63 1xe5B1 VAL 73 HG23 -0.94 0.02 -0.34 -0.04 0.95 -0.35 1xe5B1 GLU 74 H -0.10 0.23 0.08 -0.55 8.60 8.26 1xe5B1 GLU 74 HA -0.14 0.17 0.96 -0.75 4.29 4.53 1xe5B1 GLU 74 HB2 -0.08 -0.02 0.03 -0.04 2.09 1.98 1xe5B1 GLU 74 HB3 -0.08 0.01 0.13 -0.04 1.99 2.01 1xe5B1 GLU 74 HG2 -0.10 0.05 -0.26 -0.04 2.34 1.98 1xe5B1 GLU 74 HG3 -0.09 -0.02 -0.05 -0.04 2.34 2.13 1xe5B1 MET 75 H -0.21 0.55 0.17 -0.55 8.47 8.43 1xe5B1 MET 75 HA -0.19 0.09 0.79 -0.75 4.52 4.46 1xe5B1 MET 75 HB2 -0.20 -0.03 -0.04 -0.04 2.15 1.84 1xe5B1 MET 75 HB3 -0.26 -0.02 0.12 -0.04 2.03 1.83 1xe5B1 MET 75 HG2 0.15 -0.03 -0.13 -0.04 2.63 2.58 1xe5B1 MET 75 HG3 -0.60 0.05 -0.23 -0.04 2.56 1.74 1xe5B1 MET 75 HE3 -0.17 0.05 -0.02 -0.04 2.10 1.92 1xe5B1 ASN 76 H -0.24 0.20 0.14 -0.55 8.53 8.09 1xe5B1 ASN 76 HA -0.16 0.15 0.90 -0.75 4.76 4.89 1xe5B1 ASN 76 HB2 -0.11 -0.00 0.08 -0.04 2.88 2.81 1xe5B1 ASN 76 HB3 -0.08 0.06 -0.08 -0.04 2.79 2.65 1xe5B1 ASN 76 HD21 -0.06 -0.03 -0.08 -0.04 7.03 6.82 1xe5B1 ASN 76 HD22 -0.06 0.02 -0.03 -0.04 7.74 7.62 1xe5B1 TYR 77 H 0.00 0.53 0.26 -0.55 8.29 8.54 1xe5B1 TYR 77 HA 0.09 0.15 0.76 -0.75 4.56 4.80 1xe5B1 TYR 77 HB2 -0.01 0.10 0.04 -0.04 3.06 3.14 1xe5B1 TYR 77 HB3 0.13 -0.12 0.07 -0.04 2.98 3.03 1xe5B1 TYR 77 HD2 0.27 0.09 -0.13 -0.04 7.15 7.33 1xe5B1 TYR 77 HE2 0.31 -0.06 -0.16 -0.04 6.85 6.90 1xe5B1 VAL 78 H 0.19 0.15 0.11 -0.55 8.24 8.14 1xe5B1 VAL 78 HA 0.00 0.10 0.42 -0.75 4.13 3.89 1xe5B1 VAL 78 HB 0.08 -0.05 0.10 -0.04 2.12 2.20 1xe5B1 VAL 78 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 1xe5B1 VAL 78 HG23 0.02 0.01 0.02 -0.04 0.95 0.95 1xe5B1 SER 79 H 0.05 -0.00 -0.22 -0.55 8.46 7.74 1xe5B1 SER 79 HA -0.04 0.18 0.48 -0.75 4.49 4.35 1xe5B1 SER 79 HB2 0.05 -0.05 0.00 -0.04 3.95 3.91 1xe5B1 SER 79 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 1xe5B1 GLY 80 H -0.16 0.20 -0.32 -0.55 8.43 7.60 1xe5B1 GLY 80 HA2 -0.26 0.12 0.34 -0.51 4.01 3.70 1xe5B1 GLY 80 HA3 -0.91 0.11 0.58 -0.51 4.01 3.28 1xe5B1 THR 81 H -0.12 0.45 -0.00 -0.55 8.28 8.06 1xe5B1 THR 81 HA 0.01 0.30 1.04 -0.75 4.39 4.99 1xe5B1 THR 81 HB -0.06 -0.07 0.02 -0.04 4.32 4.17 1xe5B1 THR 81 HG23 -0.09 0.02 -0.19 -0.04 1.22 0.92 1xe5B1 VAL 82 H -0.10 0.66 0.28 -0.55 8.24 8.54 1xe5B1 VAL 82 HA -0.22 0.15 0.83 -0.75 4.13 4.14 1xe5B1 VAL 82 HB -0.22 0.01 -0.12 -0.04 2.12 1.75 1xe5B1 VAL 82 HG13 -1.26 -0.02 -0.18 -0.04 0.97 -0.53 1xe5B1 VAL 82 HG23 -0.84 0.02 -0.02 -0.04 0.95 0.07 1xe5B1 SER 83 H -0.22 0.48 0.36 -0.55 8.46 8.53 1xe5B1 SER 83 HA -0.19 0.29 1.15 -0.75 4.49 4.98 1xe5B1 SER 83 HB2 -0.10 -0.06 0.09 -0.04 3.95 3.84 1xe5B1 SER 83 HB3 -0.08 0.01 0.04 -0.04 3.93 3.85 1xe5B1 GLY 84 H -0.13 0.53 0.34 -0.55 8.43 8.62 1xe5B1 GLY 84 HA2 -0.02 -0.07 0.52 -0.51 4.01 3.94 1xe5B1 GLY 84 HA3 -0.21 0.19 0.63 -0.51 4.01 4.12 1xe5B1 PHE 85 H -0.50 0.66 0.36 -0.55 8.34 8.31 1xe5B1 PHE 85 HA -0.18 0.19 0.79 -0.75 4.62 4.67 1xe5B1 PHE 85 HB2 -0.01 0.04 -0.28 -0.04 3.15 2.85 1xe5B1 PHE 85 HB3 -0.04 0.02 -0.24 -0.04 3.06 2.76 1xe5B1 PHE 85 HD2 0.02 0.08 -0.19 -0.04 7.28 7.14 1xe5B1 PHE 85 HE2 0.09 -0.03 -0.05 -0.04 7.38 7.34 1xe5B1 PHE 85 HZ 0.07 -0.05 -0.02 -0.04 7.32 7.28 1xe5B1 PHE 86 H 0.13 0.61 0.20 -0.55 8.34 8.74 1xe5B1 PHE 86 HA -0.13 0.20 0.56 -0.75 4.62 4.49 1xe5B1 PHE 86 HB2 0.01 -0.11 0.17 -0.04 3.15 3.18 1xe5B1 PHE 86 HB3 -0.06 0.06 0.07 -0.04 3.06 3.08 1xe5B1 PHE 86 HD2 -0.06 0.06 -0.07 -0.04 7.28 7.17 1xe5B1 PHE 86 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.17 1xe5B1 PHE 86 HZ -0.03 0.16 -0.27 -0.04 7.32 7.14 1xe5B1 SER 87 H -0.16 0.70 0.51 -0.55 8.46 8.97 1xe5B1 SER 87 HA 0.01 -0.00 0.58 -0.75 4.49 4.32 1xe5B1 SER 87 HB2 -0.60 0.02 -0.03 -0.04 3.95 3.30 1xe5B1 SER 87 HB3 0.15 -0.01 0.10 -0.04 3.93 4.13 1xe5B1 LYS 88 H -0.07 0.25 0.21 -0.55 8.42 8.24 1xe5B1 LYS 88 HA 0.06 0.27 0.78 -0.75 4.32 4.67 1xe5B1 LYS 88 HB2 -0.07 0.01 -0.07 -0.04 1.87 1.70 1xe5B1 LYS 88 HB3 -0.07 0.13 0.07 -0.04 1.79 1.88 1xe5B1 LYS 88 HG2 0.03 0.02 -0.18 -0.04 1.46 1.29 1xe5B1 LYS 88 HG3 0.08 -0.03 -0.10 -0.04 1.46 1.36 1xe5B1 LYS 88 HD2 -0.04 -0.04 -0.16 -0.04 1.69 1.42 1xe5B1 LYS 88 HD3 -0.04 0.02 -0.08 -0.04 1.68 1.54 1xe5B1 LYS 88 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 1xe5B1 LYS 88 HE3 0.04 -0.07 -0.19 -0.04 2.99 2.73 1xe5B1 ASP 89 H 0.28 0.47 0.28 -0.55 8.40 8.89 1xe5B1 ASP 89 HA 0.22 0.21 0.42 -0.75 4.63 4.73 1xe5B1 ASP 89 HB2 0.63 0.03 -0.55 -0.04 2.71 2.78 1xe5B1 ASP 89 HB3 0.31 0.06 -0.21 -0.04 2.70 2.82 1xe5B1 LEU 90 H 0.16 0.04 0.05 -0.55 8.37 8.07 1xe5B1 LEU 90 HA 0.08 0.16 0.50 -0.75 4.35 4.34 1xe5B1 LEU 90 HB2 0.09 -0.07 -0.03 -0.04 1.64 1.59 1xe5B1 LEU 90 HB3 0.09 0.06 -0.09 -0.04 1.64 1.66 1xe5B1 LEU 90 HG 0.04 0.06 -0.35 -0.04 1.64 1.34 1xe5B1 LEU 90 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 1xe5B1 LEU 90 HD23 0.05 0.03 -0.16 -0.04 0.89 0.77 1xe5B1 VAL 91 H 0.04 0.57 0.29 -0.55 8.24 8.60 1xe5B1 VAL 91 HA -0.05 0.37 1.01 -0.75 4.13 4.71 1xe5B1 VAL 91 HB -0.08 -0.00 0.14 -0.04 2.12 2.14 1xe5B1 VAL 91 HG13 -0.18 -0.00 -0.23 -0.04 0.97 0.52 1xe5B1 VAL 91 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.79 1xe5B1 THR 92 H -0.01 0.55 0.11 -0.55 8.28 8.39 1xe5B1 THR 92 HA -0.02 0.30 0.92 -0.75 4.39 4.83 1xe5B1 THR 92 HB 0.02 -0.02 0.08 -0.04 4.32 4.35 1xe5B1 THR 92 HG23 0.01 0.01 -0.28 -0.04 1.22 0.92 1xe5B1 VAL 93 H -0.05 0.46 0.03 -0.55 8.24 8.13 1xe5B1 VAL 93 HA -0.04 0.15 0.92 -0.75 4.13 4.41 1xe5B1 VAL 93 HB -0.09 -0.02 -0.01 -0.04 2.12 1.96 1xe5B1 VAL 93 HG13 -0.16 0.01 -0.12 -0.04 0.97 0.66 1xe5B1 VAL 93 HG23 -0.13 -0.00 -0.13 -0.04 0.95 0.64 1xe5B1 GLY 94 H 0.01 0.24 0.09 -0.55 8.43 8.22 1xe5B1 GLY 94 HA2 0.03 0.06 0.36 -0.51 4.01 3.95 1xe5B1 GLY 94 HA3 0.01 0.03 0.51 -0.51 4.01 4.06 1xe5B1 ASN 95 H 0.00 0.14 0.21 -0.55 8.53 8.33 1xe5B1 ASN 95 HA 0.01 0.18 0.61 -0.75 4.76 4.80 1xe5B1 ASN 95 HB2 0.01 0.01 0.17 -0.04 2.88 3.02 1xe5B1 ASN 95 HB3 0.01 0.02 -0.02 -0.04 2.79 2.76 1xe5B1 ASN 95 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 1xe5B1 ASN 95 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 1xe5B1 LEU 96 H -0.01 0.29 0.06 -0.55 8.37 8.16 1xe5B1 LEU 96 HA -0.01 0.22 0.88 -0.75 4.35 4.69 1xe5B1 LEU 96 HB2 -0.04 0.02 0.08 -0.04 1.64 1.66 1xe5B1 LEU 96 HB3 -0.03 0.02 0.14 -0.04 1.64 1.72 1xe5B1 LEU 96 HG -0.01 -0.15 -0.02 -0.04 1.64 1.42 1xe5B1 LEU 96 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1xe5B1 LEU 96 HD23 -0.01 0.06 -0.03 -0.04 0.89 0.88 1xe5B1 SER 97 H -0.02 0.31 0.22 -0.55 8.46 8.41 1xe5B1 SER 97 HA -0.02 0.30 0.87 -0.75 4.49 4.88 1xe5B1 SER 97 HB2 0.00 -0.01 -0.12 -0.04 3.95 3.77 1xe5B1 SER 97 HB3 0.01 -0.03 -0.18 -0.04 3.93 3.70 1xe5B1 LEU 98 H -0.01 0.36 0.18 -0.55 8.37 8.36 1xe5B1 LEU 98 HA 0.02 0.09 0.26 -0.75 4.35 3.96 1xe5B1 LEU 98 HB2 0.01 0.05 0.12 -0.04 1.64 1.78 1xe5B1 LEU 98 HB3 -0.03 0.15 0.04 -0.04 1.64 1.75 1xe5B1 LEU 98 HG 0.02 0.03 -0.40 -0.04 1.64 1.25 1xe5B1 LEU 98 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1xe5B1 LEU 98 HD23 -0.21 -0.00 -0.10 -0.04 0.89 0.54 1xe5B1 PRO 99 HA 0.11 0.13 0.56 -0.51 4.44 4.73 1xe5B1 PRO 99 HB2 0.06 0.02 0.08 -0.04 2.28 2.40 1xe5B1 PRO 99 HB3 0.06 0.03 0.02 -0.04 2.02 2.09 1xe5B1 PRO 99 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 1xe5B1 PRO 99 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 1xe5B1 PRO 99 HD2 0.04 0.14 0.20 -0.04 3.68 4.01 1xe5B1 PRO 99 HD3 0.04 0.11 0.05 -0.04 3.65 3.80 1xe5B1 TYR 100 H 0.22 0.58 0.41 -0.55 8.29 8.95 1xe5B1 TYR 100 HA 0.03 0.12 0.88 -0.75 4.56 4.84 1xe5B1 TYR 100 HB2 0.01 0.08 -0.17 -0.04 3.06 2.94 1xe5B1 TYR 100 HB3 0.06 -0.05 -0.02 -0.04 2.98 2.93 1xe5B1 TYR 100 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 1xe5B1 TYR 100 HE2 -0.01 0.05 -0.04 -0.04 6.85 6.81 1xe5B1 LYS 101 H -0.40 0.15 0.18 -0.55 8.42 7.80 1xe5B1 LYS 101 HA -0.09 0.21 0.89 -0.75 4.32 4.57 1xe5B1 LYS 101 HB2 -0.23 -0.01 0.15 -0.04 1.87 1.74 1xe5B1 LYS 101 HB3 -0.37 -0.02 0.17 -0.04 1.79 1.53 1xe5B1 LYS 101 HG2 -0.27 0.03 0.05 -0.04 1.46 1.23 1xe5B1 LYS 101 HG3 -0.31 -0.01 0.07 -0.04 1.46 1.17 1xe5B1 LYS 101 HD2 -0.40 0.03 0.01 -0.04 1.69 1.29 1xe5B1 LYS 101 HD3 -0.79 -0.02 -0.03 -0.04 1.68 0.79 1xe5B1 LYS 101 HE2 -1.07 -0.08 0.01 -0.04 2.99 1.81 1xe5B1 LYS 101 HE3 -0.42 -0.00 0.01 -0.04 2.99 2.54 1xe5B1 PHE 102 H -0.19 0.58 0.38 -0.55 8.34 8.56 1xe5B1 PHE 102 HA 0.09 0.11 0.71 -0.75 4.62 4.78 1xe5B1 PHE 102 HB2 0.06 -0.00 -0.09 -0.04 3.15 3.09 1xe5B1 PHE 102 HB3 0.06 0.06 -0.40 -0.04 3.06 2.74 1xe5B1 PHE 102 HD2 0.00 0.20 -0.36 -0.04 7.28 7.09 1xe5B1 PHE 102 HE2 -0.14 -0.04 -0.36 -0.04 7.38 6.80 1xe5B1 PHE 102 HZ -0.38 -0.03 -0.25 -0.04 7.32 6.62 1xe5B1 ILE 103 H 0.37 0.62 0.29 -0.55 8.25 8.98 1xe5B1 ILE 103 HA -0.15 0.18 0.81 -0.75 4.18 4.26 1xe5B1 ILE 103 HB 0.18 -0.03 0.10 -0.04 1.89 2.10 1xe5B1 ILE 103 HG12 -0.50 0.01 -0.24 -0.04 1.49 0.72 1xe5B1 ILE 103 HG13 0.13 0.04 -0.07 -0.04 1.21 1.26 1xe5B1 ILE 103 HG23 -0.25 -0.02 -0.36 -0.04 0.93 0.26 1xe5B1 ILE 103 HD13 -0.10 -0.01 -0.17 -0.04 0.88 0.57 1xe5B1 GLU 104 H -0.39 0.66 0.30 -0.55 8.60 8.62 1xe5B1 GLU 104 HA 0.06 0.22 0.82 -0.75 4.29 4.64 1xe5B1 GLU 104 HB2 -0.34 0.03 0.09 -0.04 2.09 1.82 1xe5B1 GLU 104 HB3 -1.29 -0.05 0.13 -0.04 1.99 0.75 1xe5B1 GLU 104 HG2 0.06 -0.07 0.03 -0.04 2.34 2.32 1xe5B1 GLU 104 HG3 0.43 0.06 0.01 -0.04 2.34 2.81 1xe5B1 VAL 105 H 0.05 0.61 0.34 -0.55 8.24 8.69 1xe5B1 VAL 105 HA -0.19 0.14 0.77 -0.75 4.13 4.09 1xe5B1 VAL 105 HB 0.06 0.04 -0.05 -0.04 2.12 2.12 1xe5B1 VAL 105 HG13 -0.36 0.03 -0.17 -0.04 0.97 0.43 1xe5B1 VAL 105 HG23 -0.56 0.01 -0.29 -0.04 0.95 0.06 1xe5B1 ILE 106 H -0.08 0.38 0.44 -0.55 8.25 8.43 1xe5B1 ILE 106 HA 0.03 0.15 0.91 -0.75 4.18 4.51 1xe5B1 ILE 106 HB 0.06 0.04 0.12 -0.04 1.89 2.07 1xe5B1 ILE 106 HG12 0.13 -0.02 0.03 -0.04 1.49 1.59 1xe5B1 ILE 106 HG13 0.02 0.01 -0.10 -0.04 1.21 1.10 1xe5B1 ILE 106 HG23 0.16 -0.01 -0.30 -0.04 0.93 0.75 1xe5B1 ILE 106 HD13 0.09 0.01 -0.04 -0.04 0.88 0.90 1xe5B1 ASP 107 H -0.11 0.42 0.23 -0.55 8.40 8.39 1xe5B1 ASP 107 HA -0.03 0.08 0.83 -0.75 4.63 4.76 1xe5B1 ASP 107 HB2 -0.03 0.11 -0.06 -0.04 2.71 2.69 1xe5B1 ASP 107 HB3 -0.08 -0.05 0.17 -0.04 2.70 2.71 1xe5B1 THR 108 H -0.03 0.10 0.15 -0.55 8.28 7.94 1xe5B1 THR 108 HA -0.19 0.29 0.94 -0.75 4.39 4.68 1xe5B1 THR 108 HB -0.27 0.08 0.02 -0.04 4.32 4.11 1xe5B1 THR 108 HG23 -0.18 0.03 -0.23 -0.04 1.22 0.81 1xe5B1 ASN 109 H -0.01 0.06 0.09 -0.55 8.53 8.12 1xe5B1 ASN 109 HA 0.05 0.07 0.33 -0.75 4.76 4.45 1xe5B1 ASN 109 HB2 0.00 0.00 0.12 -0.04 2.88 2.96 1xe5B1 ASN 109 HB3 0.01 0.12 0.06 -0.04 2.79 2.94 1xe5B1 ASN 109 HD21 0.01 0.01 0.07 -0.04 7.03 7.08 1xe5B1 ASN 109 HD22 0.00 0.07 0.06 -0.04 7.74 7.83 1xe5B1 GLY 110 H -0.01 0.04 -0.24 -0.55 8.43 7.68 1xe5B1 GLY 110 HA2 -0.01 0.10 0.55 -0.51 4.01 4.14 1xe5B1 GLY 110 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 1xe5B1 PHE 111 H 0.13 0.41 -0.38 -0.55 8.34 7.94 1xe5B1 PHE 111 HA 0.07 0.23 0.85 -0.75 4.62 5.02 1xe5B1 PHE 111 HB2 -0.05 0.07 -0.14 -0.04 3.15 2.99 1xe5B1 PHE 111 HB3 -0.01 -0.04 0.05 -0.04 3.06 3.01 1xe5B1 PHE 111 HD2 0.17 -0.06 -0.19 -0.04 7.28 7.16 1xe5B1 PHE 111 HE2 0.05 -0.01 -0.18 -0.04 7.38 7.20 1xe5B1 PHE 111 HZ -0.05 -0.04 -0.16 -0.04 7.32 7.03 1xe5B1 GLU 112 H 0.12 0.46 -0.08 -0.55 8.60 8.55 1xe5B1 GLU 112 HA 0.19 -0.12 0.81 -0.75 4.29 4.41 1xe5B1 GLU 112 HB2 0.08 0.18 0.15 -0.04 2.09 2.46 1xe5B1 GLU 112 HB3 0.09 0.02 0.09 -0.04 1.99 2.14 1xe5B1 GLU 112 HG2 0.15 0.11 -0.22 -0.04 2.34 2.34 1xe5B1 GLU 112 HG3 0.09 -0.09 -0.05 -0.04 2.34 2.25 1xe5B1 PRO 113 HA 0.09 -0.02 0.33 -0.51 4.44 4.32 1xe5B1 PRO 113 HB2 0.06 0.06 0.06 -0.04 2.28 2.42 1xe5B1 PRO 113 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 1xe5B1 PRO 113 HG2 0.08 0.05 -0.03 -0.04 2.03 2.09 1xe5B1 PRO 113 HG3 0.06 0.05 0.06 -0.04 2.03 2.16 1xe5B1 PRO 113 HD2 0.09 0.11 0.08 -0.04 3.68 3.92 1xe5B1 PRO 113 HD3 0.06 0.15 0.40 -0.04 3.65 4.23 1xe5B1 THR 114 H 0.21 0.23 -0.11 -0.55 8.28 8.06 1xe5B1 THR 114 HA 0.13 0.08 0.28 -0.75 4.39 4.14 1xe5B1 THR 114 HB 0.41 0.11 0.06 -0.04 4.32 4.86 1xe5B1 THR 114 HG23 0.37 -0.00 -0.17 -0.04 1.22 1.38 1xe5B1 TYR 115 H 0.30 0.37 0.04 -0.55 8.29 8.44 1xe5B1 TYR 115 HA -0.38 0.05 0.16 -0.75 4.56 3.63 1xe5B1 TYR 115 HB2 0.04 0.15 0.02 -0.04 3.06 3.22 1xe5B1 TYR 115 HB3 -0.01 -0.18 -0.04 -0.04 2.98 2.71 1xe5B1 TYR 115 HD2 -0.33 -0.12 -0.16 -0.04 7.15 6.50 1xe5B1 TYR 115 HE2 -0.06 -0.06 -0.30 -0.04 6.85 6.39 1xe5B1 THR 116 H 0.04 -0.04 -0.17 -0.55 8.28 7.57 1xe5B1 THR 116 HA -0.28 0.16 0.43 -0.75 4.39 3.95 1xe5B1 THR 116 HB -0.01 0.00 0.04 -0.04 4.32 4.31 1xe5B1 THR 116 HG23 -0.06 0.02 -0.09 -0.04 1.22 1.05 1xe5B1 ALA 117 H -0.05 0.23 -0.31 -0.55 8.40 7.72 1xe5B1 ALA 117 HA -0.07 0.04 0.44 -0.75 4.34 4.00 1xe5B1 ALA 117 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 1xe5B1 SER 118 H -0.22 0.30 -0.34 -0.55 8.46 7.66 1xe5B1 SER 118 HA -0.23 0.08 0.79 -0.75 4.49 4.37 1xe5B1 SER 118 HB2 -0.45 0.05 -0.02 -0.04 3.95 3.48 1xe5B1 SER 118 HB3 0.10 -0.17 0.09 -0.04 3.93 3.91 1xe5B1 THR 119 H -0.33 0.02 0.09 -0.55 8.28 7.51 1xe5B1 THR 119 HA -0.33 0.33 0.76 -0.75 4.39 4.40 1xe5B1 THR 119 HB -0.22 -0.02 0.11 -0.04 4.32 4.15 1xe5B1 THR 119 HG23 -0.17 0.01 -0.08 -0.04 1.22 0.94 1xe5B1 PHE 120 H -0.51 0.00 -0.12 -0.55 8.34 7.16 1xe5B1 PHE 120 HA -0.51 0.08 0.63 -0.75 4.62 4.06 1xe5B1 PHE 120 HB2 -0.35 0.04 -0.04 -0.04 3.15 2.77 1xe5B1 PHE 120 HB3 -0.78 -0.05 -0.13 -0.04 3.06 2.07 1xe5B1 PHE 120 HD2 -0.19 -0.01 -0.26 -0.04 7.28 6.78 1xe5B1 PHE 120 HE2 -0.04 -0.02 -0.19 -0.04 7.38 7.09 1xe5B1 PHE 120 HZ -0.24 -0.03 -0.16 -0.04 7.32 6.85 1xe5B1 ASP 121 H -0.21 0.60 0.41 -0.55 8.40 8.64 1xe5B1 ASP 121 HA -0.13 0.17 0.80 -0.75 4.63 4.72 1xe5B1 ASP 121 HB2 -0.23 -0.06 0.24 -0.04 2.71 2.62 1xe5B1 ASP 121 HB3 0.05 0.12 0.14 -0.04 2.70 2.97 1xe5B1 GLY 122 H -0.45 0.29 0.30 -0.55 8.43 8.03 1xe5B1 GLY 122 HA2 -1.65 0.13 0.71 -0.51 4.01 2.68 1xe5B1 GLY 122 HA3 -0.79 0.24 0.41 -0.51 4.01 3.36 1xe5B1 ILE 123 H -1.38 0.33 0.22 -0.55 8.25 6.86 1xe5B1 ILE 123 HA -0.24 0.14 1.00 -0.75 4.18 4.33 1xe5B1 ILE 123 HB -0.50 -0.04 0.04 -0.04 1.89 1.35 1xe5B1 ILE 123 HG12 -0.50 0.03 -0.05 -0.04 1.49 0.93 1xe5B1 ILE 123 HG13 -0.55 -0.04 -0.55 -0.04 1.21 0.03 1xe5B1 ILE 123 HG23 -0.07 0.01 -0.22 -0.04 0.93 0.61 1xe5B1 ILE 123 HD13 -0.22 -0.00 -0.15 -0.04 0.88 0.47 1xe5B1 LEU 124 H -0.11 0.58 0.19 -0.55 8.37 8.48 1xe5B1 LEU 124 HA -0.20 0.07 0.93 -0.75 4.35 4.39 1xe5B1 LEU 124 HB2 -0.92 -0.00 -0.07 -0.04 1.64 0.60 1xe5B1 LEU 124 HB3 -0.28 -0.05 0.10 -0.04 1.64 1.37 1xe5B1 LEU 124 HG -0.31 0.01 -0.06 -0.04 1.64 1.24 1xe5B1 LEU 124 HD13 -0.62 0.01 -0.15 -0.04 0.93 0.12 1xe5B1 LEU 124 HD23 -0.22 0.01 -0.28 -0.04 0.89 0.35 1xe5B1 GLY 125 H 0.02 0.42 -0.08 -0.55 8.43 8.25 1xe5B1 GLY 125 HA2 0.06 0.13 0.46 -0.51 4.01 4.14 1xe5B1 GLY 125 HA3 0.11 -0.19 -0.04 -0.51 4.01 3.38 1xe5B1 LEU 126 H 0.09 0.61 0.30 -0.55 8.37 8.83 1xe5B1 LEU 126 HA 0.00 0.08 0.74 -0.75 4.35 4.42 1xe5B1 LEU 126 HB2 -0.09 -0.09 -0.19 -0.04 1.64 1.23 1xe5B1 LEU 126 HB3 -0.53 -0.03 0.12 -0.04 1.64 1.16 1xe5B1 LEU 126 HG -0.18 0.06 -0.59 -0.04 1.64 0.89 1xe5B1 LEU 126 HD13 -0.37 -0.02 -0.24 -0.04 0.93 0.26 1xe5B1 LEU 126 HD23 -0.49 0.00 -0.08 -0.04 0.89 0.28 1xe5B1 GLY 127 H 0.18 0.17 0.11 -0.55 8.43 8.35 1xe5B1 GLY 127 HA2 0.41 0.14 0.56 -0.51 4.01 4.61 1xe5B1 GLY 127 HA3 0.21 0.01 0.18 -0.51 4.01 3.90 1xe5B1 TRP 128 H 0.26 0.40 0.11 -0.55 7.97 8.20 1xe5B1 TRP 128 HA 0.13 0.15 0.73 -0.75 4.62 4.87 1xe5B1 TRP 128 HB2 -0.16 0.12 -0.12 -0.04 3.23 3.03 1xe5B1 TRP 128 HB3 -0.08 -0.06 0.00 -0.04 3.23 3.05 1xe5B1 TRP 128 HD1 -0.80 0.08 -0.33 -0.04 7.22 6.12 1xe5B1 TRP 128 HE1 -2.75 0.01 -0.14 -0.04 10.20 7.27 1xe5B1 TRP 128 HE3 -0.03 -0.06 0.06 -0.04 7.59 7.52 1xe5B1 TRP 128 HZ2 -0.63 0.01 -0.01 -0.04 7.44 6.77 1xe5B1 TRP 128 HZ3 -0.16 0.03 0.05 -0.04 7.13 7.02 1xe5B1 TRP 128 HH2 -0.71 0.21 0.16 -0.04 7.19 6.81 1xe5B1 LYS 129 H 0.25 0.15 0.16 -0.55 8.42 8.42 1xe5B1 LYS 129 HA 0.08 0.28 0.38 -0.75 4.32 4.31 1xe5B1 LYS 129 HB2 0.07 0.00 0.09 -0.04 1.87 2.00 1xe5B1 LYS 129 HB3 0.13 -0.03 0.11 -0.04 1.79 1.96 1xe5B1 LYS 129 HG2 0.05 -0.00 -0.30 -0.04 1.46 1.17 1xe5B1 LYS 129 HG3 0.04 -0.03 -0.26 -0.04 1.46 1.17 1xe5B1 LYS 129 HD2 0.02 0.10 -0.21 -0.04 1.69 1.55 1xe5B1 LYS 129 HD3 0.04 -0.04 -0.10 -0.04 1.68 1.54 1xe5B1 LYS 129 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 1xe5B1 LYS 129 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.91 1xe5B1 ASP 130 H 0.13 0.13 -0.16 -0.55 8.40 7.96 1xe5B1 ASP 130 HA 0.03 0.09 0.33 -0.75 4.63 4.32 1xe5B1 ASP 130 HB2 -0.00 0.17 0.13 -0.04 2.71 2.97 1xe5B1 ASP 130 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 1xe5B1 LEU 131 H 0.05 0.25 -0.45 -0.55 8.37 7.67 1xe5B1 LEU 131 HA -0.09 0.10 0.63 -0.75 4.35 4.23 1xe5B1 LEU 131 HB2 -0.15 -0.04 -0.08 -0.04 1.64 1.34 1xe5B1 LEU 131 HB3 0.00 0.12 -0.07 -0.04 1.64 1.65 1xe5B1 LEU 131 HG -0.07 -0.12 -0.15 -0.04 1.64 1.27 1xe5B1 LEU 131 HD13 -0.44 0.01 -0.01 -0.04 0.93 0.44 1xe5B1 LEU 131 HD23 -0.21 0.04 -0.32 -0.04 0.89 0.35 1xe5B1 SER 132 H 0.04 0.33 -0.25 -0.55 8.46 8.04 1xe5B1 SER 132 HA 0.06 -0.07 0.30 -0.75 4.49 4.03 1xe5B1 SER 132 HB2 0.07 -0.01 0.01 -0.04 3.95 3.98 1xe5B1 SER 132 HB3 0.07 0.11 0.07 -0.04 3.93 4.14 1xe5B1 ILE 133 H 0.09 0.18 0.09 -0.55 8.25 8.06 1xe5B1 ILE 133 HA 0.06 0.13 0.76 -0.75 4.18 4.38 1xe5B1 ILE 133 HB 0.07 -0.05 0.08 -0.04 1.89 1.95 1xe5B1 ILE 133 HG12 0.01 0.07 0.00 -0.04 1.49 1.53 1xe5B1 ILE 133 HG13 0.01 0.02 -0.22 -0.04 1.21 0.97 1xe5B1 ILE 133 HG23 0.08 0.01 -0.08 -0.04 0.93 0.89 1xe5B1 ILE 133 HD13 -0.06 -0.01 0.07 -0.04 0.88 0.84 1xe5B1 GLY 134 H 0.08 0.17 0.08 -0.55 8.43 8.21 1xe5B1 GLY 134 HA2 -0.03 0.04 0.25 -0.51 4.01 3.77 1xe5B1 GLY 134 HA3 -0.11 0.15 0.67 -0.51 4.01 4.22 1xe5B1 SER 135 H 0.01 0.06 -0.20 -0.55 8.46 7.78 1xe5B1 SER 135 HA 0.01 0.14 0.15 -0.75 4.49 4.04 1xe5B1 SER 135 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.98 1xe5B1 SER 135 HB3 -0.00 0.01 0.01 -0.04 3.93 3.92 1xe5B1 VAL 136 H -0.01 0.06 -0.31 -0.55 8.24 7.43 1xe5B1 VAL 136 HA -0.10 0.11 0.71 -0.75 4.13 4.10 1xe5B1 VAL 136 HB -0.02 0.01 0.01 -0.04 2.12 2.07 1xe5B1 VAL 136 HG13 -0.37 0.07 0.02 -0.04 0.97 0.64 1xe5B1 VAL 136 HG23 -0.13 -0.01 -0.15 -0.04 0.95 0.62 1xe5B1 ASP 137 H -0.01 0.14 0.14 -0.55 8.40 8.13 1xe5B1 ASP 137 HA 0.01 0.04 0.55 -0.75 4.63 4.48 1xe5B1 ASP 137 HB2 0.03 0.00 0.10 -0.04 2.71 2.80 1xe5B1 ASP 137 HB3 -0.02 -0.02 0.03 -0.04 2.70 2.65 1xe5B1 PRO 138 HA 0.08 0.14 0.36 -0.51 4.44 4.51 1xe5B1 PRO 138 HB2 -0.44 -0.29 0.02 -0.04 2.28 1.54 1xe5B1 PRO 138 HB3 -0.02 0.15 0.03 -0.04 2.02 2.14 1xe5B1 PRO 138 HG2 -0.28 -0.02 0.12 -0.04 2.03 1.81 1xe5B1 PRO 138 HG3 0.01 0.23 -0.02 -0.04 2.03 2.22 1xe5B1 PRO 138 HD2 -0.14 0.03 0.21 -0.04 3.68 3.74 1xe5B1 PRO 138 HD3 0.00 0.18 0.24 -0.04 3.65 4.04 1xe5B1 ILE 139 H -0.13 0.24 0.11 -0.55 8.25 7.92 1xe5B1 ILE 139 HA -0.41 0.14 0.34 -0.75 4.18 3.49 1xe5B1 ILE 139 HB -0.25 -0.05 0.05 -0.04 1.89 1.59 1xe5B1 ILE 139 HG12 -1.33 0.05 0.03 -0.04 1.49 0.19 1xe5B1 ILE 139 HG13 -0.32 0.04 0.05 -0.04 1.21 0.94 1xe5B1 ILE 139 HG23 -0.31 0.02 -0.15 -0.04 0.93 0.45 1xe5B1 ILE 139 HD13 -0.38 0.01 -0.08 -0.04 0.88 0.38 1xe5B1 VAL 140 H -0.14 0.11 -0.26 -0.55 8.24 7.40 1xe5B1 VAL 140 HA -0.07 0.12 0.23 -0.75 4.13 3.66 1xe5B1 VAL 140 HB 0.15 0.01 -0.06 -0.04 2.12 2.18 1xe5B1 VAL 140 HG13 0.19 -0.00 -0.15 -0.04 0.97 0.96 1xe5B1 VAL 140 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 1xe5B1 VAL 141 H -0.39 0.11 -0.28 -0.55 8.24 7.14 1xe5B1 VAL 141 HA -0.24 0.03 0.54 -0.75 4.13 3.71 1xe5B1 VAL 141 HB -0.27 0.14 0.07 -0.04 2.12 2.03 1xe5B1 VAL 141 HG13 -0.12 0.01 -0.11 -0.04 0.97 0.71 1xe5B1 VAL 141 HG23 -0.89 -0.02 0.03 -0.04 0.95 0.03 1xe5B1 GLU 142 H -0.11 0.55 -0.19 -0.55 8.60 8.31 1xe5B1 GLU 142 HA -0.03 0.02 0.41 -0.75 4.29 3.93 1xe5B1 GLU 142 HB2 -0.04 0.12 0.05 -0.04 2.09 2.18 1xe5B1 GLU 142 HB3 0.00 0.01 0.00 -0.04 1.99 1.96 1xe5B1 GLU 142 HG2 -0.00 -0.09 -0.03 -0.04 2.34 2.17 1xe5B1 GLU 142 HG3 0.05 0.14 -0.15 -0.04 2.34 2.34 1xe5B1 LEU 143 H -0.08 0.42 -0.21 -0.55 8.37 7.96 1xe5B1 LEU 143 HA -0.04 0.10 0.40 -0.75 4.35 4.05 1xe5B1 LEU 143 HB2 -0.06 -0.00 0.08 -0.04 1.64 1.61 1xe5B1 LEU 143 HB3 -0.04 -0.05 -0.08 -0.04 1.64 1.44 1xe5B1 LEU 143 HG -0.11 0.15 -0.03 -0.04 1.64 1.60 1xe5B1 LEU 143 HD13 -0.09 -0.04 -0.15 -0.04 0.93 0.62 1xe5B1 LEU 143 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.74 1xe5B1 LYS 144 H -0.04 0.31 -0.43 -0.55 8.42 7.71 1xe5B1 LYS 144 HA -0.00 0.07 0.55 -0.75 4.32 4.18 1xe5B1 LYS 144 HB2 -0.02 0.11 0.11 -0.04 1.87 2.03 1xe5B1 LYS 144 HB3 -0.01 0.04 0.00 -0.04 1.79 1.78 1xe5B1 LYS 144 HG2 0.02 0.11 -0.33 -0.04 1.46 1.22 1xe5B1 LYS 144 HG3 0.03 -0.27 -0.23 -0.04 1.46 0.95 1xe5B1 LYS 144 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.55 1xe5B1 LYS 144 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 1xe5B1 LYS 144 HE2 0.02 0.25 -0.14 -0.04 2.99 3.07 1xe5B1 LYS 144 HE3 0.03 -0.13 -0.03 -0.04 2.99 2.83 1xe5B1 ASN 145 H -0.02 0.43 -0.00 -0.55 8.53 8.38 1xe5B1 ASN 145 HA -0.00 0.04 0.53 -0.75 4.76 4.57 1xe5B1 ASN 145 HB2 -0.01 0.08 0.17 -0.04 2.88 3.07 1xe5B1 ASN 145 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.77 1xe5B1 ASN 145 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.87 1xe5B1 ASN 145 HD22 -0.02 -0.03 -0.08 -0.04 7.74 7.57 1xe5B1 GLN 146 H -0.01 0.29 -0.50 -0.55 8.47 7.71 1xe5B1 GLN 146 HA 0.00 0.11 0.64 -0.75 4.36 4.36 1xe5B1 GLN 146 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 1xe5B1 GLN 146 HB3 -0.00 -0.03 0.19 -0.04 2.02 2.14 1xe5B1 GLN 146 HG2 0.00 -0.04 0.02 -0.04 2.40 2.35 1xe5B1 GLN 146 HG3 -0.00 -0.04 -0.07 -0.04 2.39 2.24 1xe5B1 GLN 146 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1xe5B1 GLN 146 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 1xe5B1 ASN 147 H -0.00 0.39 -0.68 -0.55 8.53 7.69 1xe5B1 ASN 147 HA 0.00 0.12 0.35 -0.75 4.76 4.48 1xe5B1 ASN 147 HB2 0.00 0.01 -0.14 -0.04 2.88 2.71 1xe5B1 ASN 147 HB3 0.00 -0.05 0.21 -0.04 2.79 2.91 1xe5B1 ASN 147 HD21 0.01 -0.05 0.02 -0.04 7.03 6.97 1xe5B1 ASN 147 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.62 1xe5B1 LYS 148 H -0.01 0.38 -0.32 -0.55 8.42 7.92 1xe5B1 LYS 148 HA -0.00 0.13 0.77 -0.75 4.32 4.47 1xe5B1 LYS 148 HB2 -0.01 0.08 0.11 -0.04 1.87 2.01 1xe5B1 LYS 148 HB3 -0.01 -0.11 0.10 -0.04 1.79 1.73 1xe5B1 LYS 148 HG2 -0.01 -0.08 0.11 -0.04 1.46 1.45 1xe5B1 LYS 148 HG3 -0.00 0.14 0.03 -0.04 1.46 1.58 1xe5B1 LYS 148 HD2 -0.01 0.03 0.08 -0.04 1.69 1.75 1xe5B1 LYS 148 HD3 -0.02 -0.08 0.10 -0.04 1.68 1.65 1xe5B1 LYS 148 HE2 -0.01 -0.07 0.16 -0.04 2.99 3.03 1xe5B1 LYS 148 HE3 -0.00 -0.03 0.07 -0.04 2.99 2.99 1xe5B1 ILE 149 H 0.00 0.21 -0.11 -0.55 8.25 7.80 1xe5B1 ILE 149 HA 0.01 0.18 0.70 -0.75 4.18 4.31 1xe5B1 ILE 149 HB 0.02 -0.09 0.03 -0.04 1.89 1.82 1xe5B1 ILE 149 HG12 -0.01 0.00 -0.45 -0.04 1.49 1.00 1xe5B1 ILE 149 HG13 0.01 0.00 -0.27 -0.04 1.21 0.91 1xe5B1 ILE 149 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 1xe5B1 ILE 149 HD13 0.02 0.09 -0.11 -0.04 0.88 0.83 1xe5B1 GLU 150 H 0.02 0.14 0.15 -0.55 8.60 8.37 1xe5B1 GLU 150 HA 0.02 0.10 0.43 -0.75 4.29 4.08 1xe5B1 GLU 150 HB2 0.02 0.13 0.17 -0.04 2.09 2.38 1xe5B1 GLU 150 HB3 0.02 -0.04 0.02 -0.04 1.99 1.94 1xe5B1 GLU 150 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1xe5B1 GLU 150 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 1xe5B1 ASN 151 H 0.04 0.22 0.12 -0.55 8.53 8.36 1xe5B1 ASN 151 HA 0.04 0.17 0.90 -0.75 4.76 5.12 1xe5B1 ASN 151 HB2 0.05 0.03 -0.12 -0.04 2.88 2.80 1xe5B1 ASN 151 HB3 0.06 -0.09 -0.12 -0.04 2.79 2.60 1xe5B1 ASN 151 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.95 1xe5B1 ASN 151 HD22 0.04 0.40 0.16 -0.04 7.74 8.31 1xe5B1 ALA 152 H 0.07 0.19 0.07 -0.55 8.40 8.18 1xe5B1 ALA 152 HA 0.09 0.21 0.64 -0.75 4.34 4.52 1xe5B1 ALA 152 HB3 0.05 -0.01 0.15 -0.04 1.41 1.56 1xe5B1 LEU 153 H 0.14 0.61 0.08 -0.55 8.37 8.65 1xe5B1 LEU 153 HA 0.06 0.21 0.79 -0.75 4.35 4.66 1xe5B1 LEU 153 HB2 -0.06 0.12 -0.06 -0.04 1.64 1.60 1xe5B1 LEU 153 HB3 0.06 -0.10 -0.35 -0.04 1.64 1.21 1xe5B1 LEU 153 HG 0.06 -0.01 -0.36 -0.04 1.64 1.28 1xe5B1 LEU 153 HD13 0.02 -0.02 -0.68 -0.04 0.93 0.21 1xe5B1 LEU 153 HD23 0.05 -0.02 -0.24 -0.04 0.89 0.64 1xe5B1 PHE 154 H -0.49 0.54 0.38 -0.55 8.34 8.22 1xe5B1 PHE 154 HA -0.05 0.21 0.86 -0.75 4.62 4.89 1xe5B1 PHE 154 HB2 -0.21 0.07 0.11 -0.04 3.15 3.08 1xe5B1 PHE 154 HB3 -0.06 -0.06 0.03 -0.04 3.06 2.93 1xe5B1 PHE 154 HD2 -0.18 -0.01 -0.23 -0.04 7.28 6.81 1xe5B1 PHE 154 HE2 -0.36 0.03 -0.07 -0.04 7.38 6.93 1xe5B1 PHE 154 HZ -0.83 0.08 0.02 -0.04 7.32 6.55 1xe5B1 THR 155 H 0.04 0.47 0.34 -0.55 8.28 8.58 1xe5B1 THR 155 HA -0.18 0.24 1.03 -0.75 4.39 4.72 1xe5B1 THR 155 HB 0.08 0.07 0.01 -0.04 4.32 4.45 1xe5B1 THR 155 HG23 0.26 -0.03 -0.16 -0.04 1.22 1.25 1xe5B1 PHE 156 H -0.12 0.63 0.34 -0.55 8.34 8.64 1xe5B1 PHE 156 HA -0.01 0.23 1.13 -0.75 4.62 5.22 1xe5B1 PHE 156 HB2 0.12 -0.03 0.14 -0.04 3.15 3.34 1xe5B1 PHE 156 HB3 -0.06 0.07 -0.00 -0.04 3.06 3.02 1xe5B1 PHE 156 HD2 -0.06 0.03 -0.12 -0.04 7.28 7.10 1xe5B1 PHE 156 HE2 0.02 -0.04 -0.13 -0.04 7.38 7.19 1xe5B1 PHE 156 HZ -0.00 -0.07 -0.20 -0.04 7.32 7.01 1xe5B1 TYR 157 H 0.07 0.66 0.25 -0.55 8.29 8.73 1xe5B1 TYR 157 HA 0.14 0.21 0.80 -0.75 4.56 4.95 1xe5B1 TYR 157 HB2 -0.40 -0.06 0.08 -0.04 3.06 2.63 1xe5B1 TYR 157 HB3 -0.49 -0.12 0.26 -0.04 2.98 2.58 1xe5B1 TYR 157 HD2 0.09 -0.10 0.08 -0.04 7.15 7.17 1xe5B1 TYR 157 HE2 -0.10 0.02 0.03 -0.04 6.85 6.76 1xe5B1 LEU 158 H -0.17 0.33 -0.03 -0.55 8.37 7.96 1xe5B1 LEU 158 HA -0.39 -0.02 0.43 -0.75 4.35 3.62 1xe5B1 LEU 158 HB2 -0.18 0.12 -0.08 -0.04 1.64 1.46 1xe5B1 LEU 158 HB3 -0.26 0.07 -0.11 -0.04 1.64 1.30 1xe5B1 LEU 158 HG -0.15 0.20 -0.31 -0.04 1.64 1.34 1xe5B1 LEU 158 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.63 1xe5B1 LEU 158 HD23 -0.64 -0.07 -0.19 -0.04 0.89 -0.06 1xe5B1 PRO 159 HA -0.04 0.22 0.17 -0.51 4.44 4.27 1xe5B1 PRO 159 HB2 -0.05 -0.00 0.02 -0.04 2.28 2.21 1xe5B1 PRO 159 HB3 -0.04 -0.09 0.12 -0.04 2.02 1.97 1xe5B1 PRO 159 HG2 -0.00 -0.03 -0.12 -0.04 2.03 1.83 1xe5B1 PRO 159 HG3 -0.01 -0.02 -0.43 -0.04 2.03 1.53 1xe5B1 PRO 159 HD2 -0.32 0.07 0.08 -0.04 3.68 3.47 1xe5B1 PRO 159 HD3 -0.23 0.07 0.11 -0.04 3.65 3.55 1xe5B1 VAL 160 H -0.60 0.31 0.24 -0.55 8.24 7.64 1xe5B1 VAL 160 HA -0.13 0.14 0.76 -0.75 4.13 4.15 1xe5B1 VAL 160 HB -0.58 -0.02 0.11 -0.04 2.12 1.58 1xe5B1 VAL 160 HG13 -0.10 -0.02 -0.05 -0.04 0.97 0.75 1xe5B1 VAL 160 HG23 -0.11 0.07 -0.11 -0.04 0.95 0.75 1xe5B1 HIS 161 H -0.00 0.18 0.11 -0.55 8.41 8.15 1xe5B1 HIS 161 HA -0.09 0.03 -0.02 -0.75 4.63 3.80 1xe5B1 HIS 161 HB2 -0.10 -0.05 0.07 -0.04 3.26 3.15 1xe5B1 HIS 161 HB3 -0.10 0.01 0.16 -0.04 3.20 3.23 1xe5B1 HIS 161 HD2 -0.05 -0.09 -0.04 -0.04 6.97 6.75 1xe5B1 HIS 161 HE1 -0.05 0.02 -0.04 -0.04 7.75 7.64 1xe5B1 ASP 162 H -0.04 0.11 0.08 -0.55 8.40 8.01 1xe5B1 ASP 162 HA -0.27 0.18 0.67 -0.75 4.63 4.46 1xe5B1 ASP 162 HB2 -0.05 -0.02 0.14 -0.04 2.71 2.75 1xe5B1 ASP 162 HB3 -0.07 0.03 0.23 -0.04 2.70 2.85 1xe5B1 LYS 163 H -0.17 0.40 -0.56 -0.55 8.42 7.54 1xe5B1 LYS 163 HA -0.03 0.16 0.90 -0.75 4.32 4.59 1xe5B1 LYS 163 HB2 -0.22 -0.06 -0.06 -0.04 1.87 1.49 1xe5B1 LYS 163 HB3 -0.03 0.15 -0.01 -0.04 1.79 1.87 1xe5B1 LYS 163 HG2 -0.04 0.03 -0.26 -0.04 1.46 1.16 1xe5B1 LYS 163 HG3 -0.06 -0.09 -0.14 -0.04 1.46 1.13 1xe5B1 LYS 163 HD2 0.08 0.22 0.02 -0.04 1.69 1.97 1xe5B1 LYS 163 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 1xe5B1 LYS 163 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1xe5B1 LYS 163 HE3 -0.02 -0.08 -0.03 -0.04 2.99 2.83 1xe5B1 HIS 164 H -0.34 0.47 0.33 -0.55 8.41 8.32 1xe5B1 HIS 164 HA 0.01 0.05 0.59 -0.75 4.63 4.52 1xe5B1 HIS 164 HB2 0.13 -0.01 0.20 -0.04 3.26 3.54 1xe5B1 HIS 164 HB3 0.08 0.03 0.01 -0.04 3.20 3.28 1xe5B1 HIS 164 HD2 0.07 0.21 -0.07 -0.04 6.97 7.14 1xe5B1 HIS 164 HE1 -0.49 0.33 -0.03 -0.04 7.75 7.51 1xe5B1 THR 165 H 0.13 0.06 0.19 -0.55 8.28 8.11 1xe5B1 THR 165 HA -0.00 0.13 0.99 -0.75 4.39 4.75 1xe5B1 THR 165 HB -0.16 0.05 0.36 -0.04 4.32 4.53 1xe5B1 THR 165 HG23 -0.02 -0.02 0.11 -0.04 1.22 1.24 1xe5B1 GLY 166 H -0.14 0.35 0.35 -0.55 8.43 8.44 1xe5B1 GLY 166 HA2 0.13 0.22 0.74 -0.51 4.01 4.59 1xe5B1 GLY 166 HA3 -0.10 0.09 0.31 -0.51 4.01 3.80 1xe5B1 PHE 167 H 0.08 0.72 0.35 -0.55 8.34 8.94 1xe5B1 PHE 167 HA 0.03 0.22 0.79 -0.75 4.62 4.90 1xe5B1 PHE 167 HB2 -0.26 -0.02 -0.04 -0.04 3.15 2.78 1xe5B1 PHE 167 HB3 -0.01 -0.05 -0.21 -0.04 3.06 2.75 1xe5B1 PHE 167 HD2 0.15 -0.03 -0.31 -0.04 7.28 7.06 1xe5B1 PHE 167 HE2 0.11 -0.01 -0.13 -0.04 7.38 7.31 1xe5B1 PHE 167 HZ 0.08 -0.01 -0.06 -0.04 7.32 7.29 1xe5B1 LEU 168 H 0.10 0.65 0.28 -0.55 8.37 8.85 1xe5B1 LEU 168 HA -0.33 0.37 0.95 -0.75 4.35 4.58 1xe5B1 LEU 168 HB2 -0.30 -0.00 0.11 -0.04 1.64 1.41 1xe5B1 LEU 168 HB3 -0.04 0.03 0.23 -0.04 1.64 1.82 1xe5B1 LEU 168 HG -0.19 -0.02 -0.30 -0.04 1.64 1.08 1xe5B1 LEU 168 HD13 -0.85 0.03 -0.06 -0.04 0.93 0.01 1xe5B1 LEU 168 HD23 -0.16 -0.02 -0.08 -0.04 0.89 0.60 1xe5B1 THR 169 H -0.05 0.42 0.14 -0.55 8.28 8.25 1xe5B1 THR 169 HA 0.06 0.24 0.86 -0.75 4.39 4.80 1xe5B1 THR 169 HB 0.17 -0.04 0.12 -0.04 4.32 4.53 1xe5B1 THR 169 HG23 0.11 -0.02 -0.24 -0.04 1.22 1.03 1xe5B1 ILE 170 H 0.02 0.68 0.29 -0.55 8.25 8.69 1xe5B1 ILE 170 HA 0.09 0.11 1.07 -0.75 4.18 4.70 1xe5B1 ILE 170 HB -0.00 0.04 0.25 -0.04 1.89 2.13 1xe5B1 ILE 170 HG12 -0.06 -0.05 -0.03 -0.04 1.49 1.32 1xe5B1 ILE 170 HG13 -0.06 -0.02 -0.22 -0.04 1.21 0.86 1xe5B1 ILE 170 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.84 1xe5B1 ILE 170 HD13 -0.09 0.01 -0.06 -0.04 0.88 0.70 1xe5B1 GLY 171 H 0.08 0.63 0.32 -0.55 8.43 8.91 1xe5B1 GLY 171 HA2 0.05 0.19 0.49 -0.51 4.01 4.23 1xe5B1 GLY 171 HA3 0.03 0.11 0.75 -0.51 4.01 4.40 1xe5B1 GLY 172 H 0.07 0.26 -0.23 -0.55 8.43 7.99 1xe5B1 GLY 172 HA2 0.06 0.05 0.33 -0.51 4.01 3.94 1xe5B1 GLY 172 HA3 0.05 0.10 0.24 -0.51 4.01 3.89 1xe5B1 ILE 173 H 0.09 0.16 0.02 -0.55 8.25 7.98 1xe5B1 ILE 173 HA 0.25 0.11 0.57 -0.75 4.18 4.36 1xe5B1 ILE 173 HB 0.15 0.01 -0.01 -0.04 1.89 1.99 1xe5B1 ILE 173 HG12 0.14 0.04 -0.18 -0.04 1.49 1.44 1xe5B1 ILE 173 HG13 0.11 -0.10 -0.20 -0.04 1.21 0.97 1xe5B1 ILE 173 HG23 0.35 0.01 -0.30 -0.04 0.93 0.95 1xe5B1 ILE 173 HD13 0.16 0.01 -0.14 -0.04 0.88 0.86 1xe5B1 GLU 174 H 0.26 0.22 0.04 -0.55 8.60 8.58 1xe5B1 GLU 174 HA -0.08 0.20 0.89 -0.75 4.29 4.55 1xe5B1 GLU 174 HB2 -0.41 -0.00 0.04 -0.04 2.09 1.67 1xe5B1 GLU 174 HB3 -0.42 -0.01 -0.05 -0.04 1.99 1.47 1xe5B1 GLU 174 HG2 -0.08 0.09 -0.25 -0.04 2.34 2.05 1xe5B1 GLU 174 HG3 0.03 0.01 -0.41 -0.04 2.34 1.93 1xe5B1 GLU 175 H -0.18 0.22 0.08 -0.55 8.60 8.17 1xe5B1 GLU 175 HA -0.55 0.08 0.20 -0.75 4.29 3.26 1xe5B1 GLU 175 HB2 -0.18 -0.01 0.11 -0.04 2.09 1.96 1xe5B1 GLU 175 HB3 -0.27 0.04 -0.01 -0.04 1.99 1.70 1xe5B1 GLU 175 HG2 -0.25 0.03 -0.02 -0.04 2.34 2.05 1xe5B1 GLU 175 HG3 -0.50 0.06 0.06 -0.04 2.34 1.93 1xe5B1 ARG 176 H -0.51 0.01 -0.42 -0.55 8.46 6.98 1xe5B1 ARG 176 HA -0.37 0.12 0.26 -0.75 4.34 3.60 1xe5B1 ARG 176 HB2 -0.36 0.05 0.06 -0.04 1.90 1.61 1xe5B1 ARG 176 HB3 -0.41 -0.05 0.04 -0.04 1.80 1.33 1xe5B1 ARG 176 HG2 -1.50 -0.03 -0.14 -0.04 1.67 -0.05 1xe5B1 ARG 176 HG3 -0.70 0.03 -0.21 -0.04 1.67 0.75 1xe5B1 ARG 176 HD2 -0.44 0.01 -0.05 -0.04 3.22 2.71 1xe5B1 ARG 176 HD3 -0.82 -0.04 -0.09 -0.04 3.22 2.23 1xe5B1 PHE 177 H -0.67 0.26 -0.30 -0.55 8.34 7.08 1xe5B1 PHE 177 HA -0.80 0.13 0.53 -0.75 4.62 3.72 1xe5B1 PHE 177 HB2 -1.10 0.04 -0.01 -0.04 3.15 2.03 1xe5B1 PHE 177 HB3 -0.53 0.00 0.06 -0.04 3.06 2.55 1xe5B1 PHE 177 HD2 -0.48 0.04 -0.07 -0.04 7.28 6.72 1xe5B1 PHE 177 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.18 1xe5B1 PHE 177 HZ -0.31 -0.02 -0.12 -0.04 7.32 6.82 1xe5B1 TYR 178 H -0.53 0.38 -0.12 -0.55 8.29 7.47 1xe5B1 TYR 178 HA -0.06 0.12 0.99 -0.75 4.56 4.86 1xe5B1 TYR 178 HB2 0.02 0.20 -0.13 -0.04 3.06 3.11 1xe5B1 TYR 178 HB3 -0.25 -0.09 -0.35 -0.04 2.98 2.25 1xe5B1 TYR 178 HD2 -0.47 0.07 -0.37 -0.04 7.15 6.34 1xe5B1 TYR 178 HE2 -0.01 -0.04 -0.26 -0.04 6.85 6.50 1xe5B1 GLU 179 H 0.13 0.63 0.19 -0.55 8.60 9.01 1xe5B1 GLU 179 HA -0.07 0.14 0.70 -0.75 4.29 4.30 1xe5B1 GLU 179 HB2 -0.01 -0.08 0.11 -0.04 2.09 2.07 1xe5B1 GLU 179 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 1xe5B1 GLU 179 HG2 0.06 0.11 -0.04 -0.04 2.34 2.43 1xe5B1 GLU 179 HG3 0.05 -0.04 -0.27 -0.04 2.34 2.04 1xe5B1 GLY 180 H 0.04 0.05 0.11 -0.55 8.43 8.08 1xe5B1 GLY 180 HA2 0.06 -0.03 0.35 -0.51 4.01 3.89 1xe5B1 GLY 180 HA3 0.10 0.14 0.65 -0.51 4.01 4.38 1xe5B1 PRO 181 HA 0.12 0.02 0.53 -0.51 4.44 4.59 1xe5B1 PRO 181 HB2 0.04 0.16 -0.02 -0.04 2.28 2.41 1xe5B1 PRO 181 HB3 0.05 -0.03 0.10 -0.04 2.02 2.11 1xe5B1 PRO 181 HG2 0.05 0.06 0.08 -0.04 2.03 2.17 1xe5B1 PRO 181 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 1xe5B1 PRO 181 HD2 0.07 0.12 0.27 -0.04 3.68 4.10 1xe5B1 PRO 181 HD3 0.06 0.07 0.20 -0.04 3.65 3.94 1xe5B1 LEU 182 H 0.04 0.06 0.12 -0.55 8.37 8.04 1xe5B1 LEU 182 HA -0.19 0.27 0.62 -0.75 4.35 4.30 1xe5B1 LEU 182 HB2 -0.09 -0.03 0.04 -0.04 1.64 1.51 1xe5B1 LEU 182 HB3 -0.37 -0.05 -0.24 -0.04 1.64 0.94 1xe5B1 LEU 182 HG -0.77 0.07 -0.20 -0.04 1.64 0.70 1xe5B1 LEU 182 HD13 -0.12 -0.02 -0.18 -0.04 0.93 0.57 1xe5B1 LEU 182 HD23 -0.39 0.00 -0.38 -0.04 0.89 0.07 1xe5B1 THR 183 H -0.21 0.40 0.22 -0.55 8.28 8.14 1xe5B1 THR 183 HA -0.02 0.13 0.83 -0.75 4.39 4.57 1xe5B1 THR 183 HB 0.10 0.03 0.11 -0.04 4.32 4.51 1xe5B1 THR 183 HG23 0.07 -0.00 -0.31 -0.04 1.22 0.94 1xe5B1 TYR 184 H 0.14 0.17 0.10 -0.55 8.29 8.15 1xe5B1 TYR 184 HA -0.04 0.31 0.93 -0.75 4.56 5.00 1xe5B1 TYR 184 HB2 0.01 -0.01 0.04 -0.04 3.06 3.05 1xe5B1 TYR 184 HB3 0.00 0.02 -0.16 -0.04 2.98 2.80 1xe5B1 TYR 184 HD2 -0.02 0.03 -0.29 -0.04 7.15 6.82 1xe5B1 TYR 184 HE2 -0.05 -0.00 -0.20 -0.04 6.85 6.56 1xe5B1 GLU 185 H 0.08 0.61 0.31 -0.55 8.60 9.05 1xe5B1 GLU 185 HA 0.07 0.07 0.86 -0.75 4.29 4.53 1xe5B1 GLU 185 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 1xe5B1 GLU 185 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 1xe5B1 GLU 185 HG2 0.03 0.02 -0.44 -0.04 2.34 1.92 1xe5B1 GLU 185 HG3 -0.03 0.01 -0.15 -0.04 2.34 2.13 1xe5B1 LYS 186 H 0.05 0.09 0.15 -0.55 8.42 8.16 1xe5B1 LYS 186 HA 0.08 0.16 0.61 -0.75 4.32 4.41 1xe5B1 LYS 186 HB2 0.01 -0.10 0.14 -0.04 1.87 1.88 1xe5B1 LYS 186 HB3 0.00 0.19 0.04 -0.04 1.79 1.98 1xe5B1 LYS 186 HG2 0.04 -0.09 0.01 -0.04 1.46 1.38 1xe5B1 LYS 186 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1xe5B1 LYS 186 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 1xe5B1 LYS 186 HD3 0.04 0.20 0.14 -0.04 1.68 2.01 1xe5B1 LYS 186 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 1xe5B1 LYS 186 HE3 0.01 -0.11 -0.02 -0.04 2.99 2.83 1xe5B1 LEU 187 H 0.08 0.60 0.38 -0.55 8.37 8.88 1xe5B1 LEU 187 HA 0.02 0.20 0.76 -0.75 4.35 4.58 1xe5B1 LEU 187 HB2 -0.09 -0.01 0.07 -0.04 1.64 1.57 1xe5B1 LEU 187 HB3 -0.16 0.12 0.14 -0.04 1.64 1.70 1xe5B1 LEU 187 HG 0.21 0.01 -0.39 -0.04 1.64 1.43 1xe5B1 LEU 187 HD13 -0.29 0.00 -0.01 -0.04 0.93 0.59 1xe5B1 LEU 187 HD23 0.31 -0.04 -0.12 -0.04 0.89 1.00 1xe5B1 ASN 188 H -0.05 0.39 0.33 -0.55 8.53 8.65 1xe5B1 ASN 188 HA -0.18 0.16 0.81 -0.75 4.76 4.80 1xe5B1 ASN 188 HB2 -0.21 -0.01 0.08 -0.04 2.88 2.69 1xe5B1 ASN 188 HB3 -0.09 -0.01 0.05 -0.04 2.79 2.70 1xe5B1 ASN 188 HD21 -0.00 -0.03 -0.23 -0.04 7.03 6.73 1xe5B1 ASN 188 HD22 -0.02 -0.01 -0.25 -0.04 7.74 7.41 1xe5B1 HIS 189 H -0.10 0.25 0.09 -0.55 8.41 8.10 1xe5B1 HIS 189 HA -0.17 0.16 0.41 -0.75 4.63 4.28 1xe5B1 HIS 189 HB2 -0.10 -0.08 -0.03 -0.04 3.26 3.01 1xe5B1 HIS 189 HB3 -0.14 -0.02 -0.05 -0.04 3.20 2.95 1xe5B1 HIS 189 HD2 -0.03 -0.07 -0.21 -0.04 6.97 6.62 1xe5B1 HIS 189 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 1xe5B1 ASP 190 H -0.24 0.20 0.03 -0.55 8.40 7.84 1xe5B1 ASP 190 HA -1.58 0.20 0.83 -0.75 4.63 3.32 1xe5B1 ASP 190 HB2 -0.36 -0.00 0.22 -0.04 2.71 2.53 1xe5B1 ASP 190 HB3 -0.87 -0.06 0.16 -0.04 2.70 1.89 1xe5B1 LEU 191 H -0.50 0.48 -0.27 -0.55 8.37 7.54 1xe5B1 LEU 191 HA -0.12 0.05 0.68 -0.75 4.35 4.21 1xe5B1 LEU 191 HB2 -0.12 0.01 -0.34 -0.04 1.64 1.14 1xe5B1 LEU 191 HB3 -0.03 -0.12 0.06 -0.04 1.64 1.50 1xe5B1 LEU 191 HG -0.31 -0.01 -0.11 -0.04 1.64 1.17 1xe5B1 LEU 191 HD13 -0.13 0.00 -0.20 -0.04 0.93 0.57 1xe5B1 LEU 191 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 1xe5B1 TYR 192 H 0.11 0.10 0.08 -0.55 8.29 8.03 1xe5B1 TYR 192 HA 0.14 0.19 0.76 -0.75 4.56 4.89 1xe5B1 TYR 192 HB2 0.04 -0.03 -0.07 -0.04 3.06 2.96 1xe5B1 TYR 192 HB3 0.13 0.03 -0.01 -0.04 2.98 3.09 1xe5B1 TYR 192 HD2 0.09 -0.03 0.01 -0.04 7.15 7.17 1xe5B1 TYR 192 HE2 0.13 0.08 0.01 -0.04 6.85 7.03 1xe5B1 TRP 193 H 0.56 0.28 0.09 -0.55 7.97 8.36 1xe5B1 TRP 193 HA 0.31 0.13 0.73 -0.75 4.62 5.03 1xe5B1 TRP 193 HB2 0.32 0.11 0.28 -0.04 3.23 3.90 1xe5B1 TRP 193 HB3 0.36 0.02 0.13 -0.04 3.23 3.69 1xe5B1 TRP 193 HD1 0.19 0.23 0.15 -0.04 7.22 7.75 1xe5B1 TRP 193 HE1 0.04 0.51 0.22 -0.04 10.20 10.94 1xe5B1 TRP 193 HE3 0.26 0.03 -0.10 -0.04 7.59 7.74 1xe5B1 TRP 193 HZ2 -1.67 0.01 -0.13 -0.04 7.44 5.61 1xe5B1 TRP 193 HZ3 0.13 0.14 -0.06 -0.04 7.13 7.30 1xe5B1 TRP 193 HH2 -0.88 -0.10 -0.57 -0.04 7.19 5.60 1xe5B1 GLN 194 H 0.11 0.43 0.02 -0.55 8.47 8.48 1xe5B1 GLN 194 HA 0.06 0.42 1.01 -0.75 4.36 5.09 1xe5B1 GLN 194 HB2 0.01 0.04 -0.14 -0.04 2.15 2.03 1xe5B1 GLN 194 HB3 0.07 -0.08 -0.22 -0.04 2.02 1.75 1xe5B1 GLN 194 HG2 0.05 0.23 0.12 -0.04 2.40 2.76 1xe5B1 GLN 194 HG3 0.05 -0.13 0.06 -0.04 2.39 2.33 1xe5B1 GLN 194 HE21 0.10 0.02 -0.09 -0.04 6.97 6.97 1xe5B1 GLN 194 HE22 0.14 0.03 -0.12 -0.04 7.69 7.70 1xe5B1 ILE 195 H -0.03 0.61 0.38 -0.55 8.25 8.65 1xe5B1 ILE 195 HA -0.01 0.16 0.92 -0.75 4.18 4.50 1xe5B1 ILE 195 HB -0.02 -0.01 -0.00 -0.04 1.89 1.81 1xe5B1 ILE 195 HG12 -0.10 0.09 0.04 -0.04 1.49 1.47 1xe5B1 ILE 195 HG13 -0.13 -0.03 -0.29 -0.04 1.21 0.72 1xe5B1 ILE 195 HG23 0.04 0.03 -0.41 -0.04 0.93 0.54 1xe5B1 ILE 195 HD13 -0.19 -0.00 -0.15 -0.04 0.88 0.50 1xe5B1 THR 196 H -0.01 0.24 0.17 -0.55 8.28 8.12 1xe5B1 THR 196 HA -0.02 0.37 0.99 -0.75 4.39 4.98 1xe5B1 THR 196 HB -0.01 -0.04 0.16 -0.04 4.32 4.39 1xe5B1 THR 196 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 1xe5B1 LEU 197 H -0.02 0.65 0.25 -0.55 8.37 8.70 1xe5B1 LEU 197 HA 0.05 0.17 0.85 -0.75 4.35 4.67 1xe5B1 LEU 197 HB2 -0.02 -0.02 -0.12 -0.04 1.64 1.45 1xe5B1 LEU 197 HB3 0.13 0.04 -0.11 -0.04 1.64 1.66 1xe5B1 LEU 197 HG -0.07 -0.11 -0.65 -0.04 1.64 0.77 1xe5B1 LEU 197 HD13 -0.27 0.00 -0.21 -0.04 0.93 0.41 1xe5B1 LEU 197 HD23 0.12 0.04 -0.22 -0.04 0.89 0.79 1xe5B1 ASP 198 H 0.08 0.59 0.35 -0.55 8.40 8.87 1xe5B1 ASP 198 HA 0.08 -0.02 0.96 -0.75 4.63 4.89 1xe5B1 ASP 198 HB2 0.13 0.01 0.22 -0.04 2.71 3.03 1xe5B1 ASP 198 HB3 0.13 0.02 -0.04 -0.04 2.70 2.77 1xe5B1 ALA 199 H 0.05 0.56 0.26 -0.55 8.40 8.72 1xe5B1 ALA 199 HA -0.38 0.33 0.95 -0.75 4.34 4.49 1xe5B1 ALA 199 HB3 -0.61 -0.00 0.06 -0.04 1.41 0.82 1xe5B1 HIS 200 H -0.50 0.74 0.39 -0.55 8.41 8.50 1xe5B1 HIS 200 HA 0.20 0.28 0.82 -0.75 4.63 5.17 1xe5B1 HIS 200 HB2 0.01 -0.18 0.00 -0.04 3.26 3.05 1xe5B1 HIS 200 HB3 0.04 -0.03 0.01 -0.04 3.20 3.18 1xe5B1 HIS 200 HD2 -0.02 -0.03 -0.14 -0.04 6.97 6.74 1xe5B1 HIS 200 HE1 -0.01 -0.02 -0.14 -0.04 7.75 7.53 1xe5B1 VAL 201 H 0.12 0.45 0.25 -0.55 8.24 8.50 1xe5B1 VAL 201 HA -0.08 0.36 0.86 -0.75 4.13 4.51 1xe5B1 VAL 201 HB -0.05 -0.05 0.08 -0.04 2.12 2.06 1xe5B1 VAL 201 HG13 -0.16 0.01 0.09 -0.04 0.97 0.87 1xe5B1 VAL 201 HG23 -0.03 0.00 -0.24 -0.04 0.95 0.64 1xe5B1 GLY 202 H 0.09 0.06 -0.03 -0.55 8.43 8.00 1xe5B1 GLY 202 HA2 0.04 0.06 0.21 -0.51 4.01 3.80 1xe5B1 GLY 202 HA3 -0.01 0.29 0.79 -0.51 4.01 4.57 1xe5B1 ASN 203 H 0.00 -0.03 -0.02 -0.55 8.53 7.93 1xe5B1 ASN 203 HA -0.02 0.06 0.35 -0.75 4.76 4.41 1xe5B1 ASN 203 HB2 -0.03 -0.02 -0.03 -0.04 2.88 2.75 1xe5B1 ASN 203 HB3 -0.02 0.10 0.19 -0.04 2.79 3.02 1xe5B1 ASN 203 HD21 -0.05 0.07 -0.12 -0.04 7.03 6.90 1xe5B1 ASN 203 HD22 -0.05 -0.03 -0.17 -0.04 7.74 7.46 1xe5B1 ILE 204 H -0.08 0.18 -0.04 -0.55 8.25 7.76 1xe5B1 ILE 204 HA -0.13 0.16 0.73 -0.75 4.18 4.19 1xe5B1 ILE 204 HB -0.41 -0.09 0.11 -0.04 1.89 1.46 1xe5B1 ILE 204 HG12 -0.24 0.03 -0.08 -0.04 1.49 1.16 1xe5B1 ILE 204 HG13 -0.15 -0.06 -0.07 -0.04 1.21 0.89 1xe5B1 ILE 204 HG23 -0.85 0.03 -0.06 -0.04 0.93 0.01 1xe5B1 ILE 204 HD13 -0.22 0.06 -0.17 -0.04 0.88 0.50 1xe5B1 MET 205 H 0.03 0.33 0.16 -0.55 8.47 8.44 1xe5B1 MET 205 HA 0.25 0.25 0.97 -0.75 4.52 5.23 1xe5B1 MET 205 HB2 0.03 -0.03 -0.15 -0.04 2.15 1.96 1xe5B1 MET 205 HB3 0.03 0.07 0.04 -0.04 2.03 2.13 1xe5B1 MET 205 HG2 -0.00 0.01 -0.10 -0.04 2.63 2.50 1xe5B1 MET 205 HG3 0.08 -0.07 -0.39 -0.04 2.56 2.13 1xe5B1 MET 205 HE3 -0.46 0.00 -0.13 -0.04 2.10 1.47 1xe5B1 LEU 206 H 0.31 0.81 0.21 -0.55 8.37 9.14 1xe5B1 LEU 206 HA 0.19 0.13 0.80 -0.75 4.35 4.72 1xe5B1 LEU 206 HB2 0.49 -0.02 -0.03 -0.04 1.64 2.03 1xe5B1 LEU 206 HB3 0.36 0.01 0.21 -0.04 1.64 2.18 1xe5B1 LEU 206 HG 0.27 -0.02 -0.04 -0.04 1.64 1.81 1xe5B1 LEU 206 HD13 0.14 0.06 -0.04 -0.04 0.93 1.05 1xe5B1 LEU 206 HD23 0.21 -0.02 -0.01 -0.04 0.89 1.02 1xe5B1 GLU 207 H 0.09 0.17 0.02 -0.55 8.60 8.33 1xe5B1 GLU 207 HA 0.08 -0.01 0.70 -0.75 4.29 4.31 1xe5B1 GLU 207 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 1xe5B1 GLU 207 HB3 0.04 0.01 0.04 -0.04 1.99 2.03 1xe5B1 GLU 207 HG2 0.05 -0.00 0.04 -0.04 2.34 2.38 1xe5B1 GLU 207 HG3 0.04 0.05 -0.14 -0.04 2.34 2.25 1xe5B1 LYS 208 H 0.05 0.07 0.07 -0.55 8.42 8.05 1xe5B1 LYS 208 HA 0.03 0.00 0.14 -0.75 4.32 3.74 1xe5B1 LYS 208 HB2 0.04 0.10 -0.16 -0.04 1.87 1.81 1xe5B1 LYS 208 HB3 0.03 0.01 0.16 -0.04 1.79 1.95 1xe5B1 LYS 208 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 1xe5B1 LYS 208 HG3 0.03 -0.09 -0.05 -0.04 1.46 1.31 1xe5B1 LYS 208 HD2 0.02 0.01 -0.09 -0.04 1.69 1.59 1xe5B1 LYS 208 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1xe5B1 LYS 208 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1xe5B1 LYS 208 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 1xe5B1 ALA 209 H 0.06 0.20 -0.10 -0.55 8.40 8.01 1xe5B1 ALA 209 HA 0.10 0.08 0.52 -0.75 4.34 4.28 1xe5B1 ALA 209 HB3 0.18 0.02 0.02 -0.04 1.41 1.59 1xe5B1 ASN 210 H 0.04 0.41 0.28 -0.55 8.53 8.73 1xe5B1 ASN 210 HA -0.02 0.11 0.67 -0.75 4.76 4.77 1xe5B1 ASN 210 HB2 -0.00 0.02 0.08 -0.04 2.88 2.94 1xe5B1 ASN 210 HB3 -0.06 0.11 0.14 -0.04 2.79 2.93 1xe5B1 ASN 210 HD21 -0.16 -0.07 -0.15 -0.04 7.03 6.62 1xe5B1 ASN 210 HD22 -0.22 0.03 -0.14 -0.04 7.74 7.37 1xe5B1 CYS 211 H -0.07 0.71 0.35 -0.55 8.50 8.94 1xe5B1 CYS 211 HA -0.11 0.19 1.07 -0.75 4.58 4.97 1xe5B1 CYS 211 HB2 -0.22 0.00 0.07 -0.04 2.97 2.79 1xe5B1 CYS 211 HB3 -0.38 -0.01 -0.10 -0.04 2.97 2.43 1xe5B1 ILE 212 H -0.19 0.82 0.37 -0.55 8.25 8.70 1xe5B1 ILE 212 HA -0.02 0.17 0.80 -0.75 4.18 4.38 1xe5B1 ILE 212 HB -0.21 -0.02 0.15 -0.04 1.89 1.77 1xe5B1 ILE 212 HG12 -0.21 -0.04 -0.19 -0.04 1.49 1.01 1xe5B1 ILE 212 HG13 -0.35 0.06 -0.14 -0.04 1.21 0.74 1xe5B1 ILE 212 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.57 1xe5B1 ILE 212 HD13 -0.88 -0.01 -0.10 -0.04 0.88 -0.15 1xe5B1 VAL 213 H 0.13 0.65 0.24 -0.55 8.24 8.70 1xe5B1 VAL 213 HA -0.07 0.28 0.82 -0.75 4.13 4.41 1xe5B1 VAL 213 HB 0.31 -0.06 0.20 -0.04 2.12 2.52 1xe5B1 VAL 213 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.93 1xe5B1 VAL 213 HG23 -0.13 0.04 -0.04 -0.04 0.95 0.79 1xe5B1 ASP 214 H 0.03 0.69 0.10 -0.55 8.40 8.67 1xe5B1 ASP 214 HA 0.11 0.02 0.80 -0.75 4.63 4.80 1xe5B1 ASP 214 HB2 0.07 0.05 -0.29 -0.04 2.71 2.51 1xe5B1 ASP 214 HB3 0.04 0.07 -0.02 -0.04 2.70 2.75 1xe5B1 SER 215 H -0.04 -0.03 0.18 -0.55 8.46 8.02 1xe5B1 SER 215 HA -0.02 0.20 0.32 -0.75 4.49 4.24 1xe5B1 SER 215 HB2 -0.16 0.15 0.13 -0.04 3.95 4.03 1xe5B1 SER 215 HB3 -0.47 0.05 0.07 -0.04 3.93 3.54 1xe5B1 GLY 216 H -0.04 -0.15 -0.27 -0.55 8.43 7.43 1xe5B1 GLY 216 HA2 -0.21 0.27 0.72 -0.51 4.01 4.28 1xe5B1 GLY 216 HA3 -0.12 -0.07 0.22 -0.51 4.01 3.54 1xe5B1 THR 217 H -0.01 0.39 -0.32 -0.55 8.28 7.80 1xe5B1 THR 217 HA 0.03 0.12 0.83 -0.75 4.39 4.62 1xe5B1 THR 217 HB 0.03 0.11 0.15 -0.04 4.32 4.57 1xe5B1 THR 217 HG23 0.05 -0.00 -0.06 -0.04 1.22 1.16 1xe5B1 SER 218 H 0.04 0.13 0.09 -0.55 8.46 8.17 1xe5B1 SER 218 HA 0.04 0.22 0.65 -0.75 4.49 4.64 1xe5B1 SER 218 HB2 0.05 0.12 0.14 -0.04 3.95 4.22 1xe5B1 SER 218 HB3 0.04 -0.05 0.02 -0.04 3.93 3.90 1xe5B1 ALA 219 H 0.05 -0.09 -0.23 -0.55 8.40 7.59 1xe5B1 ALA 219 HA 0.09 0.38 0.97 -0.75 4.34 5.02 1xe5B1 ALA 219 HB3 0.08 0.02 -0.05 -0.04 1.41 1.41 1xe5B1 ILE 220 H 0.07 0.54 0.33 -0.55 8.25 8.64 1xe5B1 ILE 220 HA -0.04 0.19 0.90 -0.75 4.18 4.48 1xe5B1 ILE 220 HB -0.14 0.01 0.19 -0.04 1.89 1.92 1xe5B1 ILE 220 HG12 0.07 0.09 0.04 -0.04 1.49 1.65 1xe5B1 ILE 220 HG13 -0.17 0.01 0.00 -0.04 1.21 1.00 1xe5B1 ILE 220 HG23 -0.47 -0.00 -0.08 -0.04 0.93 0.34 1xe5B1 ILE 220 HD13 0.00 -0.03 0.08 -0.04 0.88 0.90 1xe5B1 THR 221 H -0.03 0.57 0.28 -0.55 8.28 8.55 1xe5B1 THR 221 HA 0.03 0.27 0.92 -0.75 4.39 4.86 1xe5B1 THR 221 HB 0.03 0.00 0.08 -0.04 4.32 4.39 1xe5B1 THR 221 HG23 0.06 -0.08 -0.15 -0.04 1.22 1.01 1xe5B1 VAL 222 H -0.04 0.50 0.35 -0.55 8.24 8.50 1xe5B1 VAL 222 HA -0.74 0.17 0.81 -0.75 4.13 3.61 1xe5B1 VAL 222 HB 0.03 -0.01 -0.33 -0.04 2.12 1.77 1xe5B1 VAL 222 HG13 0.12 -0.03 -0.30 -0.04 0.97 0.72 1xe5B1 VAL 222 HG23 0.03 0.03 -0.24 -0.04 0.95 0.72 1xe5B1 PRO 223 HA -0.04 0.14 0.59 -0.51 4.44 4.61 1xe5B1 PRO 223 HB2 0.06 -0.23 0.09 -0.04 2.28 2.15 1xe5B1 PRO 223 HB3 -0.01 0.06 0.18 -0.04 2.02 2.21 1xe5B1 PRO 223 HG2 -0.20 0.05 0.06 -0.04 2.03 1.90 1xe5B1 PRO 223 HG3 -0.28 0.02 0.14 -0.04 2.03 1.87 1xe5B1 PRO 223 HD2 -0.87 0.04 0.17 -0.04 3.68 2.97 1xe5B1 PRO 223 HD3 -1.47 0.34 0.20 -0.04 3.65 2.68 1xe5B1 THR 224 H 0.02 0.18 0.10 -0.55 8.28 8.04 1xe5B1 THR 224 HA 0.06 0.09 0.50 -0.75 4.39 4.28 1xe5B1 THR 224 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 1xe5B1 THR 224 HG23 0.03 0.02 -0.14 -0.04 1.22 1.09 1xe5B1 ASP 225 H 0.06 0.11 -0.13 -0.55 8.40 7.88 1xe5B1 ASP 225 HA 0.04 0.11 0.42 -0.75 4.63 4.44 1xe5B1 ASP 225 HB2 0.04 0.05 0.06 -0.04 2.71 2.83 1xe5B1 ASP 225 HB3 0.07 -0.04 0.06 -0.04 2.70 2.75 1xe5B1 PHE 226 H 0.20 0.06 -0.36 -0.55 8.34 7.69 1xe5B1 PHE 226 HA 0.04 0.04 0.42 -0.75 4.62 4.36 1xe5B1 PHE 226 HB2 0.01 -0.07 0.06 -0.04 3.15 3.11 1xe5B1 PHE 226 HB3 -0.02 0.16 0.02 -0.04 3.06 3.18 1xe5B1 PHE 226 HD2 0.16 0.02 -0.25 -0.04 7.28 7.17 1xe5B1 PHE 226 HE2 0.21 0.02 -0.23 -0.04 7.38 7.34 1xe5B1 PHE 226 HZ 0.13 -0.03 -0.27 -0.04 7.32 7.12 1xe5B1 LEU 227 H 0.19 0.55 -0.16 -0.55 8.37 8.40 1xe5B1 LEU 227 HA 0.15 0.03 0.36 -0.75 4.35 4.14 1xe5B1 LEU 227 HB2 0.12 -0.00 -0.09 -0.04 1.64 1.62 1xe5B1 LEU 227 HB3 0.08 0.10 0.08 -0.04 1.64 1.86 1xe5B1 LEU 227 HG 0.02 0.01 -0.23 -0.04 1.64 1.39 1xe5B1 LEU 227 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 1xe5B1 LEU 227 HD23 0.17 0.00 -0.05 -0.04 0.89 0.97 1xe5B1 ASN 228 H 0.04 0.45 -0.25 -0.55 8.53 8.22 1xe5B1 ASN 228 HA -0.02 0.02 0.30 -0.75 4.76 4.31 1xe5B1 ASN 228 HB2 0.01 0.09 0.15 -0.04 2.88 3.09 1xe5B1 ASN 228 HB3 -0.00 -0.02 -0.00 -0.04 2.79 2.72 1xe5B1 ASN 228 HD21 0.03 -0.05 -0.08 -0.04 7.03 6.89 1xe5B1 ASN 228 HD22 0.02 -0.06 -0.06 -0.04 7.74 7.61 1xe5B1 LYS 229 H -0.06 0.39 -0.22 -0.55 8.42 7.97 1xe5B1 LYS 229 HA -0.07 0.04 0.44 -0.75 4.32 3.98 1xe5B1 LYS 229 HB2 -0.25 0.05 0.12 -0.04 1.87 1.75 1xe5B1 LYS 229 HB3 -0.15 -0.04 0.01 -0.04 1.79 1.57 1xe5B1 LYS 229 HG2 -0.06 -0.03 0.02 -0.04 1.46 1.35 1xe5B1 LYS 229 HG3 -0.09 0.05 0.03 -0.04 1.46 1.41 1xe5B1 LYS 229 HD2 -0.10 -0.04 -0.00 -0.04 1.69 1.51 1xe5B1 LYS 229 HD3 -0.06 0.01 -0.00 -0.04 1.68 1.58 1xe5B1 LYS 229 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1xe5B1 LYS 229 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1xe5B1 MET 230 H -0.14 0.49 -0.07 -0.55 8.47 8.20 1xe5B1 MET 230 HA -0.12 0.01 0.43 -0.75 4.52 4.08 1xe5B1 MET 230 HB2 -0.03 0.13 0.11 -0.04 2.15 2.32 1xe5B1 MET 230 HB3 -0.07 -0.00 -0.08 -0.04 2.03 1.84 1xe5B1 MET 230 HG2 -0.11 -0.00 0.01 -0.04 2.63 2.49 1xe5B1 MET 230 HG3 -0.20 -0.02 0.02 -0.04 2.56 2.31 1xe5B1 MET 230 HE3 -0.29 0.01 -0.09 -0.04 2.10 1.69 1xe5B1 LEU 231 H -0.08 0.51 -0.26 -0.55 8.37 7.99 1xe5B1 LEU 231 HA -0.12 -0.02 0.35 -0.75 4.35 3.80 1xe5B1 LEU 231 HB2 -0.09 0.14 0.08 -0.04 1.64 1.72 1xe5B1 LEU 231 HB3 -0.14 -0.04 -0.03 -0.04 1.64 1.39 1xe5B1 LEU 231 HG -0.19 0.13 -0.04 -0.04 1.64 1.50 1xe5B1 LEU 231 HD13 -0.29 -0.03 -0.13 -0.04 0.93 0.45 1xe5B1 LEU 231 HD23 -0.56 -0.02 -0.09 -0.04 0.89 0.18 1xe5B1 GLN 232 H -0.06 0.33 -0.32 -0.55 8.47 7.88 1xe5B1 GLN 232 HA -0.04 -0.02 0.41 -0.75 4.36 3.96 1xe5B1 GLN 232 HB2 -0.06 0.30 0.23 -0.04 2.15 2.59 1xe5B1 GLN 232 HB3 -0.04 -0.05 -0.05 -0.04 2.02 1.83 1xe5B1 GLN 232 HG2 -0.03 -0.04 0.07 -0.04 2.40 2.37 1xe5B1 GLN 232 HG3 -0.03 0.03 0.05 -0.04 2.39 2.40 1xe5B1 GLN 232 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 1xe5B1 GLN 232 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 1xe5B1 ASN 233 H -0.06 0.32 -0.28 -0.55 8.53 7.96 1xe5B1 ASN 233 HA -0.03 0.21 1.03 -0.75 4.76 5.22 1xe5B1 ASN 233 HB2 -0.03 -0.04 0.21 -0.04 2.88 2.98 1xe5B1 ASN 233 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.68 1xe5B1 ASN 233 HD21 -0.06 -0.05 0.04 -0.04 7.03 6.92 1xe5B1 ASN 233 HD22 -0.04 0.03 0.06 -0.04 7.74 7.75 1xe5B1 LEU 234 H -0.04 0.59 -0.35 -0.55 8.37 8.02 1xe5B1 LEU 234 HA -0.02 0.10 0.66 -0.75 4.35 4.33 1xe5B1 LEU 234 HB2 -0.07 0.06 0.04 -0.04 1.64 1.63 1xe5B1 LEU 234 HB3 -0.03 -0.19 0.01 -0.04 1.64 1.40 1xe5B1 LEU 234 HG -0.05 0.17 -0.27 -0.04 1.64 1.45 1xe5B1 LEU 234 HD13 -0.05 -0.04 -0.13 -0.04 0.93 0.67 1xe5B1 LEU 234 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 1xe5B1 ASP 235 H -0.01 0.11 -0.04 -0.55 8.40 7.92 1xe5B1 ASP 235 HA 0.00 0.21 0.80 -0.75 4.63 4.89 1xe5B1 ASP 235 HB2 -0.00 0.05 -0.16 -0.04 2.71 2.56 1xe5B1 ASP 235 HB3 0.00 -0.06 0.17 -0.04 2.70 2.77 1xe5B1 VAL 236 H 0.01 0.21 -0.02 -0.55 8.24 7.89 1xe5B1 VAL 236 HA 0.05 0.19 0.84 -0.75 4.13 4.45 1xe5B1 VAL 236 HB 0.10 0.09 0.02 -0.04 2.12 2.28 1xe5B1 VAL 236 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.78 1xe5B1 VAL 236 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 1xe5B1 ILE 237 H 0.11 0.54 0.30 -0.55 8.25 8.66 1xe5B1 ILE 237 HA 0.08 0.14 0.73 -0.75 4.18 4.37 1xe5B1 ILE 237 HB 0.06 -0.04 0.22 -0.04 1.89 2.09 1xe5B1 ILE 237 HG12 0.03 0.03 -0.06 -0.04 1.49 1.45 1xe5B1 ILE 237 HG13 0.05 -0.06 -0.09 -0.04 1.21 1.06 1xe5B1 ILE 237 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 1xe5B1 ILE 237 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.85 1xe5B1 LYS 238 H 0.09 0.18 0.21 -0.55 8.42 8.34 1xe5B1 LYS 238 HA -0.17 0.13 0.61 -0.75 4.32 4.13 1xe5B1 LYS 238 HB2 0.11 -0.01 0.13 -0.04 1.87 2.07 1xe5B1 LYS 238 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.73 1xe5B1 LYS 238 HG2 -0.10 -0.02 0.00 -0.04 1.46 1.30 1xe5B1 LYS 238 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 1xe5B1 LYS 238 HD2 -0.17 -0.08 -0.46 -0.04 1.69 0.93 1xe5B1 LYS 238 HD3 -0.39 0.14 0.13 -0.04 1.68 1.52 1xe5B1 LYS 238 HE2 -0.12 -0.20 -0.09 -0.04 2.99 2.55 1xe5B1 LYS 238 HE3 -0.20 0.32 -0.05 -0.04 2.99 3.02 1xe5B1 VAL 239 H -0.20 0.58 0.35 -0.55 8.24 8.42 1xe5B1 VAL 239 HA -0.04 0.07 0.63 -0.75 4.13 4.04 1xe5B1 VAL 239 HB -0.01 -0.08 0.12 -0.04 2.12 2.10 1xe5B1 VAL 239 HG13 0.07 0.03 -0.03 -0.04 0.97 1.00 1xe5B1 VAL 239 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 1xe5B1 PRO 240 HA -0.33 0.02 0.39 -0.51 4.44 4.00 1xe5B1 PRO 240 HB2 -0.73 0.00 0.03 -0.04 2.28 1.55 1xe5B1 PRO 240 HB3 -0.59 0.01 0.11 -0.04 2.02 1.50 1xe5B1 PRO 240 HG2 -0.11 0.01 0.11 -0.04 2.03 1.99 1xe5B1 PRO 240 HG3 -0.16 0.05 0.12 -0.04 2.03 2.00 1xe5B1 PRO 240 HD2 -0.04 0.04 0.24 -0.04 3.68 3.87 1xe5B1 PRO 240 HD3 -0.08 0.30 0.33 -0.04 3.65 4.15 1xe5B1 PHE 241 H -0.33 0.11 0.14 -0.55 8.34 7.70 1xe5B1 PHE 241 HA -0.05 -0.03 0.39 -0.75 4.62 4.18 1xe5B1 PHE 241 HB2 -0.03 0.19 0.18 -0.04 3.15 3.45 1xe5B1 PHE 241 HB3 -0.03 -0.05 0.08 -0.04 3.06 3.02 1xe5B1 PHE 241 HD2 -0.01 0.07 -0.06 -0.04 7.28 7.24 1xe5B1 PHE 241 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.30 1xe5B1 PHE 241 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1xe5B1 LEU 242 H -0.06 0.42 -0.64 -0.55 8.37 7.55 1xe5B1 LEU 242 HA -0.22 0.18 0.77 -0.75 4.35 4.32 1xe5B1 LEU 242 HB2 -0.08 -0.02 0.00 -0.04 1.64 1.50 1xe5B1 LEU 242 HB3 -0.64 -0.02 0.03 -0.04 1.64 0.97 1xe5B1 LEU 242 HG 0.11 0.08 -0.08 -0.04 1.64 1.71 1xe5B1 LEU 242 HD13 0.25 -0.01 -0.03 -0.04 0.93 1.10 1xe5B1 LEU 242 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 1xe5B1 PRO 243 HA -0.32 0.17 0.62 -0.51 4.44 4.39 1xe5B1 PRO 243 HB2 -0.12 -0.03 0.26 -0.04 2.28 2.35 1xe5B1 PRO 243 HB3 -0.14 0.02 0.11 -0.04 2.02 1.97 1xe5B1 PRO 243 HG2 -0.40 0.02 0.08 -0.04 2.03 1.68 1xe5B1 PRO 243 HG3 -0.22 0.04 0.10 -0.04 2.03 1.91 1xe5B1 PRO 243 HD2 -1.43 0.08 0.11 -0.04 3.68 2.40 1xe5B1 PRO 243 HD3 -0.40 0.17 0.24 -0.04 3.65 3.62 1xe5B1 PHE 244 H -0.43 0.37 -0.45 -0.55 8.34 7.27 1xe5B1 PHE 244 HA -0.03 0.15 0.87 -0.75 4.62 4.85 1xe5B1 PHE 244 HB2 -0.07 0.01 -0.02 -0.04 3.15 3.03 1xe5B1 PHE 244 HB3 0.00 -0.02 0.07 -0.04 3.06 3.07 1xe5B1 PHE 244 HD2 0.02 0.08 -0.13 -0.04 7.28 7.21 1xe5B1 PHE 244 HE2 0.04 0.02 -0.06 -0.04 7.38 7.33 1xe5B1 PHE 244 HZ 0.04 0.01 -0.04 -0.04 7.32 7.28 1xe5B1 TYR 245 H 0.29 0.10 0.26 -0.55 8.29 8.38 1xe5B1 TYR 245 HA 0.08 0.39 1.01 -0.75 4.56 5.29 1xe5B1 TYR 245 HB2 0.09 -0.09 -0.00 -0.04 3.06 3.02 1xe5B1 TYR 245 HB3 0.06 0.01 -0.13 -0.04 2.98 2.88 1xe5B1 TYR 245 HD2 0.08 -0.02 -0.24 -0.04 7.15 6.92 1xe5B1 TYR 245 HE2 0.03 0.03 -0.12 -0.04 6.85 6.75 1xe5B1 VAL 246 H 0.15 0.56 0.35 -0.55 8.24 8.75 1xe5B1 VAL 246 HA 0.08 0.35 1.15 -0.75 4.13 4.96 1xe5B1 VAL 246 HB 0.06 -0.04 0.18 -0.04 2.12 2.28 1xe5B1 VAL 246 HG13 0.03 0.01 -0.04 -0.04 0.97 0.94 1xe5B1 VAL 246 HG23 0.05 0.00 -0.10 -0.04 0.95 0.87 1xe5B1 THR 247 H 0.04 0.51 0.24 -0.55 8.28 8.53 1xe5B1 THR 247 HA 0.04 0.12 0.88 -0.75 4.39 4.68 1xe5B1 THR 247 HB 0.01 0.39 -0.25 -0.04 4.32 4.43 1xe5B1 THR 247 HG23 0.04 -0.03 0.01 -0.04 1.22 1.20 1xe5B1 LEU 248 H 0.01 0.11 0.15 -0.55 8.37 8.09 1xe5B1 LEU 248 HA 0.00 0.28 0.75 -0.75 4.35 4.62 1xe5B1 LEU 248 HB2 0.01 -0.03 0.15 -0.04 1.64 1.73 1xe5B1 LEU 248 HB3 0.00 -0.14 -0.01 -0.04 1.64 1.45 1xe5B1 LEU 248 HG 0.01 -0.01 0.02 -0.04 1.64 1.61 1xe5B1 LEU 248 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 1xe5B1 LEU 248 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1xe5B1 CYS 249 H -0.01 0.69 0.24 -0.55 8.50 8.86 1xe5B1 CYS 249 HA -0.09 0.11 0.27 -0.75 4.58 4.11 1xe5B1 CYS 249 HB2 0.02 -0.06 -0.00 -0.04 2.97 2.89 1xe5B1 CYS 249 HB3 -0.10 0.03 -0.04 -0.04 2.97 2.83 1xe5B1 ASN 250 H -0.00 0.03 -0.21 -0.55 8.53 7.80 1xe5B1 ASN 250 HA -0.01 0.24 0.64 -0.75 4.76 4.87 1xe5B1 ASN 250 HB2 -0.00 0.02 0.10 -0.04 2.88 2.96 1xe5B1 ASN 250 HB3 0.00 -0.00 0.01 -0.04 2.79 2.76 1xe5B1 ASN 250 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 1xe5B1 ASN 250 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72 1xe5B1 ASN 251 H -0.01 0.29 -0.51 -0.55 8.53 7.76 1xe5B1 ASN 251 HA 0.00 -0.05 0.49 -0.75 4.76 4.45 1xe5B1 ASN 251 HB2 0.00 0.00 0.13 -0.04 2.88 2.98 1xe5B1 ASN 251 HB3 0.00 0.09 0.08 -0.04 2.79 2.93 1xe5B1 ASN 251 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.94 1xe5B1 ASN 251 HD22 0.02 0.01 0.00 -0.04 7.74 7.72 1xe5B1 SER 252 H 0.00 0.10 0.26 -0.55 8.46 8.28 1xe5B1 SER 252 HA 0.00 0.13 0.36 -0.75 4.49 4.23 1xe5B1 SER 252 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1xe5B1 SER 252 HB3 0.00 0.04 0.17 -0.04 3.93 4.10 1xe5B1 LYS 253 H 0.00 -0.03 -0.26 -0.55 8.42 7.58 1xe5B1 LYS 253 HA -0.00 0.15 0.49 -0.75 4.32 4.21 1xe5B1 LYS 253 HB2 -0.00 -0.12 0.07 -0.04 1.87 1.78 1xe5B1 LYS 253 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.76 1xe5B1 LYS 253 HG2 -0.01 0.06 0.13 -0.04 1.46 1.60 1xe5B1 LYS 253 HG3 -0.01 -0.07 0.03 -0.04 1.46 1.37 1xe5B1 LYS 253 HD2 -0.02 0.50 0.17 -0.04 1.69 2.30 1xe5B1 LYS 253 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.59 1xe5B1 LYS 253 HE2 -0.00 -0.07 -0.00 -0.04 2.99 2.87 1xe5B1 LYS 253 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 1xe5B1 LEU 254 H 0.01 0.27 -0.55 -0.55 8.37 7.55 1xe5B1 LEU 254 HA 0.03 0.05 0.45 -0.75 4.35 4.13 1xe5B1 LEU 254 HB2 0.02 0.08 0.05 -0.04 1.64 1.74 1xe5B1 LEU 254 HB3 0.11 0.03 -0.00 -0.04 1.64 1.74 1xe5B1 LEU 254 HG 0.02 -0.14 -0.05 -0.04 1.64 1.43 1xe5B1 LEU 254 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.90 1xe5B1 LEU 254 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 1xe5B1 PRO 255 HA -0.04 0.08 0.39 -0.51 4.44 4.36 1xe5B1 PRO 255 HB2 -0.33 -0.02 -0.10 -0.04 2.28 1.78 1xe5B1 PRO 255 HB3 -0.13 0.08 0.09 -0.04 2.02 2.02 1xe5B1 PRO 255 HG2 -0.19 -0.01 0.04 -0.04 2.03 1.83 1xe5B1 PRO 255 HG3 -0.11 0.01 0.02 -0.04 2.03 1.91 1xe5B1 PRO 255 HD2 0.12 0.04 0.16 -0.04 3.68 3.96 1xe5B1 PRO 255 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 1xe5B1 THR 256 H -0.02 0.17 0.16 -0.55 8.28 8.04 1xe5B1 THR 256 HA 0.17 0.22 0.85 -0.75 4.39 4.87 1xe5B1 THR 256 HB 0.03 -0.03 0.14 -0.04 4.32 4.42 1xe5B1 THR 256 HG23 0.11 -0.00 -0.22 -0.04 1.22 1.06 1xe5B1 PHE 257 H 0.27 0.46 0.15 -0.55 8.34 8.66 1xe5B1 PHE 257 HA -0.16 0.08 0.63 -0.75 4.62 4.41 1xe5B1 PHE 257 HB2 0.17 -0.03 0.13 -0.04 3.15 3.38 1xe5B1 PHE 257 HB3 -0.36 -0.00 -0.06 -0.04 3.06 2.59 1xe5B1 PHE 257 HD2 -0.03 0.07 -0.03 -0.04 7.28 7.24 1xe5B1 PHE 257 HE2 -0.40 -0.00 -0.11 -0.04 7.38 6.83 1xe5B1 PHE 257 HZ -0.08 -0.03 -0.12 -0.04 7.32 7.05 1xe5B1 GLU 258 H -0.42 0.47 0.37 -0.55 8.60 8.48 1xe5B1 GLU 258 HA -0.11 0.26 0.91 -0.75 4.29 4.59 1xe5B1 GLU 258 HB2 -0.73 0.08 0.18 -0.04 2.09 1.58 1xe5B1 GLU 258 HB3 -0.52 -0.07 -0.03 -0.04 1.99 1.33 1xe5B1 GLU 258 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 1xe5B1 GLU 258 HG3 -0.09 0.09 -0.23 -0.04 2.34 2.07 1xe5B1 PHE 259 H 0.08 0.66 0.26 -0.55 8.34 8.80 1xe5B1 PHE 259 HA -0.08 0.39 1.04 -0.75 4.62 5.22 1xe5B1 PHE 259 HB2 0.16 -0.01 0.10 -0.04 3.15 3.36 1xe5B1 PHE 259 HB3 0.00 -0.02 -0.07 -0.04 3.06 2.92 1xe5B1 PHE 259 HD2 -0.10 0.04 -0.26 -0.04 7.28 6.93 1xe5B1 PHE 259 HE2 -0.64 -0.01 -0.15 -0.04 7.38 6.54 1xe5B1 PHE 259 HZ -0.45 0.00 -0.12 -0.04 7.32 6.71 1xe5B1 THR 260 H 0.14 0.47 0.31 -0.55 8.28 8.65 1xe5B1 THR 260 HA -0.00 0.31 1.25 -0.75 4.39 5.19 1xe5B1 THR 260 HB 0.04 0.14 0.14 -0.04 4.32 4.59 1xe5B1 THR 260 HG23 0.13 -0.01 -0.13 -0.04 1.22 1.16 1xe5B1 SER 261 H -0.02 0.68 0.36 -0.55 8.46 8.94 1xe5B1 SER 261 HA 0.04 0.10 0.63 -0.75 4.49 4.51 1xe5B1 SER 261 HB2 0.05 -0.05 0.30 -0.04 3.95 4.20 1xe5B1 SER 261 HB3 0.09 0.14 0.04 -0.04 3.93 4.16 1xe5B1 GLU 262 H 0.02 0.16 0.20 -0.55 8.60 8.43 1xe5B1 GLU 262 HA 0.00 0.12 0.61 -0.75 4.29 4.27 1xe5B1 GLU 262 HB2 0.02 -0.04 0.19 -0.04 2.09 2.21 1xe5B1 GLU 262 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 1xe5B1 GLU 262 HG2 0.01 0.03 0.08 -0.04 2.34 2.42 1xe5B1 GLU 262 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 1xe5B1 ASN 263 H 0.02 -0.01 -0.06 -0.55 8.53 7.93 1xe5B1 ASN 263 HA 0.01 0.12 0.41 -0.75 4.76 4.55 1xe5B1 ASN 263 HB2 0.06 -0.03 0.04 -0.04 2.88 2.91 1xe5B1 ASN 263 HB3 0.05 0.00 0.01 -0.04 2.79 2.81 1xe5B1 ASN 263 HD21 0.06 -0.04 0.05 -0.04 7.03 7.06 1xe5B1 ASN 263 HD22 0.07 -0.04 0.09 -0.04 7.74 7.81 1xe5B1 GLY 264 H -0.06 0.03 -0.13 -0.55 8.43 7.73 1xe5B1 GLY 264 HA2 -0.14 0.14 0.45 -0.51 4.01 3.96 1xe5B1 GLY 264 HA3 -0.28 0.08 0.25 -0.51 4.01 3.55 1xe5B1 LYS 265 H -0.35 0.26 0.15 -0.55 8.42 7.92 1xe5B1 LYS 265 HA -0.27 0.20 0.93 -0.75 4.32 4.42 1xe5B1 LYS 265 HB2 -0.08 -0.00 -0.06 -0.04 1.87 1.68 1xe5B1 LYS 265 HB3 -0.09 -0.00 0.08 -0.04 1.79 1.74 1xe5B1 LYS 265 HG2 -0.02 0.05 -0.25 -0.04 1.46 1.20 1xe5B1 LYS 265 HG3 -0.00 -0.03 -0.06 -0.04 1.46 1.32 1xe5B1 LYS 265 HD2 0.03 -0.00 -0.10 -0.04 1.69 1.58 1xe5B1 LYS 265 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 1xe5B1 LYS 265 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1xe5B1 LYS 265 HE3 0.02 0.00 -0.17 -0.04 2.99 2.80 1xe5B1 TYR 266 H -0.04 0.65 0.27 -0.55 8.29 8.62 1xe5B1 TYR 266 HA 0.06 0.15 0.88 -0.75 4.56 4.90 1xe5B1 TYR 266 HB2 0.20 -0.05 0.03 -0.04 3.06 3.20 1xe5B1 TYR 266 HB3 -0.27 0.07 -0.01 -0.04 2.98 2.72 1xe5B1 TYR 266 HD2 -0.25 0.06 -0.14 -0.04 7.15 6.79 1xe5B1 TYR 266 HE2 -0.11 0.02 -0.20 -0.04 6.85 6.51 1xe5B1 THR 267 H 0.36 0.20 0.16 -0.55 8.28 8.45 1xe5B1 THR 267 HA 0.25 0.35 0.99 -0.75 4.39 5.23 1xe5B1 THR 267 HB 0.15 0.07 0.08 -0.04 4.32 4.58 1xe5B1 THR 267 HG23 0.08 -0.02 -0.15 -0.04 1.22 1.09 1xe5B1 LEU 268 H 0.32 0.55 0.15 -0.55 8.37 8.84 1xe5B1 LEU 268 HA 0.21 0.11 0.72 -0.75 4.35 4.64 1xe5B1 LEU 268 HB2 0.48 0.01 -0.21 -0.04 1.64 1.88 1xe5B1 LEU 268 HB3 0.56 -0.08 0.08 -0.04 1.64 2.16 1xe5B1 LEU 268 HG 0.51 0.07 -0.18 -0.04 1.64 1.99 1xe5B1 LEU 268 HD13 0.01 0.05 -0.00 -0.04 0.93 0.95 1xe5B1 LEU 268 HD23 0.33 -0.02 -0.21 -0.04 0.89 0.94 1xe5B1 GLU 269 H 0.36 0.14 0.12 -0.55 8.60 8.67 1xe5B1 GLU 269 HA 0.24 0.19 0.49 -0.75 4.29 4.46 1xe5B1 GLU 269 HB2 0.26 -0.04 0.10 -0.04 2.09 2.36 1xe5B1 GLU 269 HB3 0.09 0.05 0.11 -0.04 1.99 2.20 1xe5B1 GLU 269 HG2 0.12 0.03 0.01 -0.04 2.34 2.46 1xe5B1 GLU 269 HG3 0.13 0.05 -0.02 -0.04 2.34 2.46 1xe5B1 PRO 270 HA -1.45 0.06 0.49 -0.51 4.44 3.04 1xe5B1 PRO 270 HB2 -0.14 0.04 0.01 -0.04 2.28 2.15 1xe5B1 PRO 270 HB3 -0.21 0.04 0.07 -0.04 2.02 1.87 1xe5B1 PRO 270 HG2 -0.01 0.11 -0.03 -0.04 2.03 2.06 1xe5B1 PRO 270 HG3 0.07 0.10 -0.14 -0.04 2.03 2.02 1xe5B1 PRO 270 HD2 0.04 0.04 0.16 -0.04 3.68 3.87 1xe5B1 PRO 270 HD3 0.14 0.25 0.05 -0.04 3.65 4.06 1xe5B1 GLU 271 H -0.11 0.07 -0.29 -0.55 8.60 7.72 1xe5B1 GLU 271 HA -0.14 0.09 0.33 -0.75 4.29 3.82 1xe5B1 GLU 271 HB2 -0.21 0.01 0.07 -0.04 2.09 1.91 1xe5B1 GLU 271 HB3 -0.14 -0.02 0.06 -0.04 1.99 1.85 1xe5B1 GLU 271 HG2 -0.24 -0.13 -0.06 -0.04 2.34 1.87 1xe5B1 GLU 271 HG3 -0.99 0.09 -0.29 -0.04 2.34 1.10 1xe5B1 TYR 272 H 0.04 0.31 -0.35 -0.55 8.29 7.74 1xe5B1 TYR 272 HA 0.01 0.16 0.83 -0.75 4.56 4.81 1xe5B1 TYR 272 HB2 0.11 -0.01 0.09 -0.04 3.06 3.20 1xe5B1 TYR 272 HB3 0.06 0.17 0.06 -0.04 2.98 3.22 1xe5B1 TYR 272 HD2 0.00 -0.05 0.01 -0.04 7.15 7.07 1xe5B1 TYR 272 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1xe5B1 TYR 273 H -0.12 0.15 0.00 -0.55 8.29 7.76 1xe5B1 TYR 273 HA 0.14 0.18 0.64 -0.75 4.56 4.76 1xe5B1 TYR 273 HB2 0.17 -0.02 0.06 -0.04 3.06 3.23 1xe5B1 TYR 273 HB3 0.22 -0.11 -0.06 -0.04 2.98 2.99 1xe5B1 TYR 273 HD2 0.27 0.09 -0.29 -0.04 7.15 7.18 1xe5B1 TYR 273 HE2 0.18 0.04 -0.06 -0.04 6.85 6.97 1xe5B1 LEU 274 H -0.30 0.35 0.03 -0.55 8.37 7.90 1xe5B1 LEU 274 HA 0.09 0.19 0.41 -0.75 4.35 4.28 1xe5B1 LEU 274 HB2 -0.24 0.04 0.02 -0.04 1.64 1.42 1xe5B1 LEU 274 HB3 -0.24 -0.11 -0.14 -0.04 1.64 1.11 1xe5B1 LEU 274 HG -0.40 0.01 0.12 -0.04 1.64 1.33 1xe5B1 LEU 274 HD13 -0.17 -0.04 -0.08 -0.04 0.93 0.60 1xe5B1 LEU 274 HD23 0.06 0.02 -0.07 -0.04 0.89 0.85 1xe5B1 GLN 275 H -0.00 0.53 0.23 -0.55 8.47 8.68 1xe5B1 GLN 275 HA -0.00 0.26 0.97 -0.75 4.36 4.84 1xe5B1 GLN 275 HB2 0.02 0.12 0.09 -0.04 2.15 2.33 1xe5B1 GLN 275 HB3 -0.01 -0.21 0.20 -0.04 2.02 1.97 1xe5B1 GLN 275 HG2 -0.02 0.09 -0.16 -0.04 2.40 2.27 1xe5B1 GLN 275 HG3 -0.02 0.12 0.07 -0.04 2.39 2.52 1xe5B1 GLN 275 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 1xe5B1 GLN 275 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.65 1xe5B1 HIS 276 H 0.10 0.25 0.12 -0.55 8.41 8.33 1xe5B1 HIS 276 HA -0.03 0.15 0.59 -0.75 4.63 4.59 1xe5B1 HIS 276 HB2 -0.08 0.03 0.17 -0.04 3.26 3.34 1xe5B1 HIS 276 HB3 -0.05 -0.13 0.08 -0.04 3.20 3.05 1xe5B1 HIS 276 HD2 -0.07 0.15 0.02 -0.04 6.97 7.03 1xe5B1 HIS 276 HE1 -0.05 -0.05 -0.05 -0.04 7.75 7.55 1xe5B1 ILE 277 H 0.02 0.57 0.08 -0.55 8.25 8.37 1xe5B1 ILE 277 HA 0.01 0.15 0.65 -0.75 4.18 4.23 1xe5B1 ILE 277 HB 0.01 -0.08 0.10 -0.04 1.89 1.88 1xe5B1 ILE 277 HG12 -0.00 0.00 -0.26 -0.04 1.49 1.19 1xe5B1 ILE 277 HG13 0.01 -0.00 -0.26 -0.04 1.21 0.92 1xe5B1 ILE 277 HG23 -0.00 0.04 -0.16 -0.04 0.93 0.76 1xe5B1 ILE 277 HD13 0.02 0.01 -0.12 -0.04 0.88 0.74 1xe5B1 GLU 278 H 0.03 0.20 -0.13 -0.55 8.60 8.16 1xe5B1 GLU 278 HA 0.03 0.21 0.49 -0.75 4.29 4.26 1xe5B1 GLU 278 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1xe5B1 GLU 278 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 1xe5B1 GLU 278 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 1xe5B1 GLU 278 HG3 0.00 0.03 -0.03 -0.04 2.34 2.29 1xe5B1 ASP 279 H 0.00 0.08 -0.25 -0.55 8.40 7.68 1xe5B1 ASP 279 HA 0.01 0.13 0.44 -0.75 4.63 4.45 1xe5B1 ASP 279 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 1xe5B1 ASP 279 HB3 0.00 -0.01 0.03 -0.04 2.70 2.68 1xe5B1 VAL 280 H 0.01 0.30 -0.46 -0.55 8.24 7.54 1xe5B1 VAL 280 HA 0.01 0.15 0.84 -0.75 4.13 4.38 1xe5B1 VAL 280 HB 0.02 0.12 0.07 -0.04 2.12 2.29 1xe5B1 VAL 280 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1xe5B1 VAL 280 HG23 0.02 -0.03 -0.06 -0.04 0.95 0.84 1xe5B1 GLY 281 H 0.01 0.32 0.04 -0.55 8.43 8.26 1xe5B1 GLY 281 HA2 0.01 0.09 0.44 -0.51 4.01 4.04 1xe5B1 GLY 281 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 1xe5B1 PRO 282 HA 0.02 0.01 0.58 -0.51 4.44 4.54 1xe5B1 PRO 282 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1xe5B1 PRO 282 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 1xe5B1 PRO 282 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 1xe5B1 PRO 282 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1xe5B1 PRO 282 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1xe5B1 PRO 282 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 1xe5B1 GLY 283 H 0.03 0.13 0.24 -0.55 8.43 8.29 1xe5B1 GLY 283 HA2 0.05 0.01 0.37 -0.51 4.01 3.94 1xe5B1 GLY 283 HA3 0.02 0.05 0.49 -0.51 4.01 4.07 1xe5B1 LEU 284 H 0.03 0.32 -0.33 -0.55 8.37 7.84 1xe5B1 LEU 284 HA 0.00 0.16 0.54 -0.75 4.35 4.30 1xe5B1 LEU 284 HB2 0.02 0.17 -0.11 -0.04 1.64 1.67 1xe5B1 LEU 284 HB3 0.01 -0.02 -0.09 -0.04 1.64 1.50 1xe5B1 LEU 284 HG 0.02 -0.01 -0.05 -0.04 1.64 1.56 1xe5B1 LEU 284 HD13 0.01 0.03 -0.19 -0.04 0.93 0.74 1xe5B1 LEU 284 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.70 1xe5B1 CYS 285 H -0.01 0.44 0.33 -0.55 8.50 8.71 1xe5B1 CYS 285 HA -0.08 0.10 0.87 -0.75 4.58 4.72 1xe5B1 CYS 285 HB2 -0.08 0.01 -0.27 -0.04 2.97 2.59 1xe5B1 CYS 285 HB3 -0.10 0.09 -0.23 -0.04 2.97 2.69 1xe5B1 MET 286 H -0.02 0.80 0.33 -0.55 8.47 9.03 1xe5B1 MET 286 HA 0.06 0.26 1.07 -0.75 4.52 5.17 1xe5B1 MET 286 HB2 0.01 0.02 0.17 -0.04 2.15 2.30 1xe5B1 MET 286 HB3 0.02 -0.10 0.12 -0.04 2.03 2.04 1xe5B1 MET 286 HG2 -0.01 0.03 -0.01 -0.04 2.63 2.60 1xe5B1 MET 286 HG3 -0.05 0.00 0.01 -0.04 2.56 2.48 1xe5B1 MET 286 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 1xe5B1 LEU 287 H 0.16 0.63 0.26 -0.55 8.37 8.87 1xe5B1 LEU 287 HA 0.19 0.07 0.31 -0.75 4.35 4.17 1xe5B1 LEU 287 HB2 0.27 0.00 0.17 -0.04 1.64 2.04 1xe5B1 LEU 287 HB3 0.24 -0.10 0.05 -0.04 1.64 1.79 1xe5B1 LEU 287 HG 0.12 -0.02 -0.08 -0.04 1.64 1.62 1xe5B1 LEU 287 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1xe5B1 LEU 287 HD23 0.21 0.01 -0.02 -0.04 0.89 1.05 1xe5B1 ASN 288 H 0.17 0.01 -0.10 -0.55 8.53 8.07 1xe5B1 ASN 288 HA 0.12 -0.05 0.25 -0.75 4.76 4.32 1xe5B1 ASN 288 HB2 0.10 -0.10 -0.16 -0.04 2.88 2.68 1xe5B1 ASN 288 HB3 0.23 0.41 0.13 -0.04 2.79 3.52 1xe5B1 ASN 288 HD21 0.10 0.36 0.34 -0.04 7.03 7.79 1xe5B1 ASN 288 HD22 0.16 0.65 0.25 -0.04 7.74 8.76 1xe5B1 ILE 289 H 0.20 0.00 -0.45 -0.55 8.25 7.46 1xe5B1 ILE 289 HA 0.11 0.36 0.87 -0.75 4.18 4.77 1xe5B1 ILE 289 HB 0.14 -0.07 0.02 -0.04 1.89 1.94 1xe5B1 ILE 289 HG12 0.09 -0.00 -0.05 -0.04 1.49 1.49 1xe5B1 ILE 289 HG13 0.04 0.13 -0.29 -0.04 1.21 1.05 1xe5B1 ILE 289 HG23 0.22 -0.02 -0.25 -0.04 0.93 0.84 1xe5B1 ILE 289 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.61 1xe5B1 ILE 290 H 0.11 0.58 0.26 -0.55 8.25 8.64 1xe5B1 ILE 290 HA 0.20 0.16 0.69 -0.75 4.18 4.48 1xe5B1 ILE 290 HB 0.11 -0.02 0.03 -0.04 1.89 1.98 1xe5B1 ILE 290 HG12 0.17 -0.09 -0.54 -0.04 1.49 0.99 1xe5B1 ILE 290 HG13 0.14 -0.03 -0.15 -0.04 1.21 1.13 1xe5B1 ILE 290 HG23 0.14 0.00 -0.21 -0.04 0.93 0.82 1xe5B1 ILE 290 HD13 0.36 0.03 -0.09 -0.04 0.88 1.14 1xe5B1 GLY 291 H 0.13 0.20 0.18 -0.55 8.43 8.40 1xe5B1 GLY 291 HA2 0.05 0.18 0.49 -0.51 4.01 4.22 1xe5B1 GLY 291 HA3 0.07 -0.03 0.34 -0.51 4.01 3.88 1xe5B1 LEU 292 H 0.02 0.69 0.29 -0.55 8.37 8.82 1xe5B1 LEU 292 HA -0.00 0.07 0.64 -0.75 4.35 4.30 1xe5B1 LEU 292 HB2 0.05 0.11 -0.23 -0.04 1.64 1.53 1xe5B1 LEU 292 HB3 0.09 -0.05 -0.00 -0.04 1.64 1.64 1xe5B1 LEU 292 HG -0.08 -0.00 -0.35 -0.04 1.64 1.18 1xe5B1 LEU 292 HD13 -0.12 -0.00 -0.01 -0.04 0.93 0.76 1xe5B1 LEU 292 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.84 1xe5B1 ASP 293 H -0.03 0.20 0.13 -0.55 8.40 8.15 1xe5B1 ASP 293 HA 0.07 0.05 0.84 -0.75 4.63 4.84 1xe5B1 ASP 293 HB2 -0.02 0.03 0.15 -0.04 2.71 2.83 1xe5B1 ASP 293 HB3 0.01 0.15 -0.02 -0.04 2.70 2.81 1xe5B1 PHE 294 H 0.25 0.15 0.17 -0.55 8.34 8.36 1xe5B1 PHE 294 HA -0.02 0.16 0.73 -0.75 4.62 4.74 1xe5B1 PHE 294 HB2 -0.04 0.22 0.10 -0.04 3.15 3.38 1xe5B1 PHE 294 HB3 -0.03 -0.09 0.08 -0.04 3.06 2.98 1xe5B1 PHE 294 HD2 -0.06 0.02 -0.11 -0.04 7.28 7.09 1xe5B1 PHE 294 HE2 -0.12 -0.01 -0.14 -0.04 7.38 7.07 1xe5B1 PHE 294 HZ -0.11 -0.04 -0.12 -0.04 7.32 7.01 1xe5B1 PRO 295 HA 0.05 0.06 0.42 -0.51 4.44 4.46 1xe5B1 PRO 295 HB2 0.06 0.01 -0.00 -0.04 2.28 2.31 1xe5B1 PRO 295 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 1xe5B1 PRO 295 HG2 0.07 0.04 0.07 -0.04 2.03 2.17 1xe5B1 PRO 295 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1xe5B1 PRO 295 HD2 0.25 0.08 0.19 -0.04 3.68 4.16 1xe5B1 PRO 295 HD3 0.03 0.15 0.18 -0.04 3.65 3.98 1xe5B1 VAL 296 H 0.12 0.08 -0.15 -0.55 8.24 7.73 1xe5B1 VAL 296 HA 0.05 0.21 0.79 -0.75 4.13 4.43 1xe5B1 VAL 296 HB 0.03 -0.08 0.02 -0.04 2.12 2.05 1xe5B1 VAL 296 HG13 0.02 0.04 -0.10 -0.04 0.97 0.90 1xe5B1 VAL 296 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.88 1xe5B1 PRO 297 HA 0.02 -0.05 0.54 -0.51 4.44 4.44 1xe5B1 PRO 297 HB2 0.07 0.03 0.14 -0.04 2.28 2.47 1xe5B1 PRO 297 HB3 0.05 -0.03 0.11 -0.04 2.02 2.12 1xe5B1 PRO 297 HG2 0.06 0.06 0.11 -0.04 2.03 2.21 1xe5B1 PRO 297 HG3 0.05 0.02 0.11 -0.04 2.03 2.17 1xe5B1 PRO 297 HD2 0.04 0.09 0.23 -0.04 3.68 4.00 1xe5B1 PRO 297 HD3 0.05 0.24 0.19 -0.04 3.65 4.09 1xe5B1 THR 298 H -0.11 0.12 0.30 -0.55 8.28 8.05 1xe5B1 THR 298 HA -0.09 0.36 1.02 -0.75 4.39 4.92 1xe5B1 THR 298 HB -0.55 -0.08 0.04 -0.04 4.32 3.69 1xe5B1 THR 298 HG23 -0.79 -0.02 -0.22 -0.04 1.22 0.15 1xe5B1 PHE 299 H 0.02 0.70 0.42 -0.55 8.34 8.94 1xe5B1 PHE 299 HA -0.15 0.30 0.86 -0.75 4.62 4.89 1xe5B1 PHE 299 HB2 -0.21 -0.03 0.08 -0.04 3.15 2.95 1xe5B1 PHE 299 HB3 -0.24 0.02 -0.05 -0.04 3.06 2.75 1xe5B1 PHE 299 HD2 -0.11 0.05 -0.12 -0.04 7.28 7.06 1xe5B1 PHE 299 HE2 -0.30 -0.01 -0.08 -0.04 7.38 6.94 1xe5B1 PHE 299 HZ -1.43 -0.03 -0.07 -0.04 7.32 5.74 1xe5B1 ILE 300 H -0.06 0.36 0.12 -0.55 8.25 8.12 1xe5B1 ILE 300 HA -0.13 0.23 0.98 -0.75 4.18 4.51 1xe5B1 ILE 300 HB -0.00 -0.08 0.16 -0.04 1.89 1.92 1xe5B1 ILE 300 HG12 -0.14 0.02 -0.06 -0.04 1.49 1.27 1xe5B1 ILE 300 HG13 -0.08 -0.02 -0.28 -0.04 1.21 0.80 1xe5B1 ILE 300 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.71 1xe5B1 ILE 300 HD13 0.19 -0.01 -0.09 -0.04 0.88 0.93 1xe5B1 LEU 301 H -0.22 0.60 0.10 -0.55 8.37 8.31 1xe5B1 LEU 301 HA -0.19 0.07 0.81 -0.75 4.35 4.29 1xe5B1 LEU 301 HB2 -0.51 -0.03 0.17 -0.04 1.64 1.22 1xe5B1 LEU 301 HB3 -0.78 0.02 0.04 -0.04 1.64 0.88 1xe5B1 LEU 301 HG -0.57 -0.03 -0.17 -0.04 1.64 0.82 1xe5B1 LEU 301 HD13 -1.48 0.01 -0.15 -0.04 0.93 -0.74 1xe5B1 LEU 301 HD23 -0.95 0.01 -0.15 -0.04 0.89 -0.23 1xe5B1 GLY 302 H -0.00 0.31 0.14 -0.55 8.43 8.33 1xe5B1 GLY 302 HA2 0.03 0.19 0.70 -0.51 4.01 4.42 1xe5B1 GLY 302 HA3 0.04 0.21 0.42 -0.51 4.01 4.17 1xe5B1 ASP 303 H 0.06 0.69 0.28 -0.55 8.40 8.88 1xe5B1 ASP 303 HA 0.08 -0.08 0.26 -0.75 4.63 4.15 1xe5B1 ASP 303 HB2 0.07 0.18 0.13 -0.04 2.71 3.05 1xe5B1 ASP 303 HB3 0.09 -0.00 -0.17 -0.04 2.70 2.58 1xe5B1 PRO 304 HA 0.15 0.20 0.41 -0.51 4.44 4.69 1xe5B1 PRO 304 HB2 0.21 -0.13 -0.13 -0.04 2.28 2.18 1xe5B1 PRO 304 HB3 0.26 0.12 -0.19 -0.04 2.02 2.17 1xe5B1 PRO 304 HG2 0.15 -0.07 -0.15 -0.04 2.03 1.92 1xe5B1 PRO 304 HG3 0.14 0.27 0.07 -0.04 2.03 2.46 1xe5B1 PRO 304 HD2 0.10 -0.05 -0.47 -0.04 3.68 3.22 1xe5B1 PRO 304 HD3 0.09 0.18 -0.07 -0.04 3.65 3.81 1xe5B1 PHE 305 H 0.22 0.26 -0.34 -0.55 8.34 7.93 1xe5B1 PHE 305 HA 0.06 0.04 0.44 -0.75 4.62 4.40 1xe5B1 PHE 305 HB2 -0.05 -0.09 0.00 -0.04 3.15 2.97 1xe5B1 PHE 305 HB3 -0.04 0.19 -0.09 -0.04 3.06 3.08 1xe5B1 PHE 305 HD2 -0.03 0.02 -0.20 -0.04 7.28 7.03 1xe5B1 PHE 305 HE2 -0.22 -0.01 -0.17 -0.04 7.38 6.95 1xe5B1 PHE 305 HZ -0.84 -0.02 -0.14 -0.04 7.32 6.29 1xe5B1 MET 306 H 0.15 0.35 -0.18 -0.55 8.47 8.24 1xe5B1 MET 306 HA 0.02 0.23 0.47 -0.75 4.52 4.48 1xe5B1 MET 306 HB2 0.03 0.02 -0.04 -0.04 2.15 2.13 1xe5B1 MET 306 HB3 0.00 -0.05 0.03 -0.04 2.03 1.97 1xe5B1 MET 306 HG2 0.17 0.01 -0.08 -0.04 2.63 2.69 1xe5B1 MET 306 HG3 0.21 0.07 -0.15 -0.04 2.56 2.65 1xe5B1 MET 306 HE3 -0.05 0.00 -0.06 -0.04 2.10 1.95 1xe5B1 ARG 307 H 0.01 0.46 -0.33 -0.55 8.46 8.05 1xe5B1 ARG 307 HA -0.06 0.04 0.55 -0.75 4.34 4.12 1xe5B1 ARG 307 HB2 0.08 0.13 0.07 -0.04 1.90 2.14 1xe5B1 ARG 307 HB3 0.06 -0.07 -0.05 -0.04 1.80 1.70 1xe5B1 ARG 307 HG2 -0.04 -0.02 -0.11 -0.04 1.67 1.46 1xe5B1 ARG 307 HG3 0.03 0.11 -0.12 -0.04 1.67 1.64 1xe5B1 ARG 307 HD2 -0.01 -0.09 0.04 -0.04 3.22 3.12 1xe5B1 ARG 307 HD3 0.01 -0.12 -0.09 -0.04 3.22 2.99 1xe5B1 LYS 308 H -0.22 0.25 -0.24 -0.55 8.42 7.66 1xe5B1 LYS 308 HA -0.33 0.10 0.72 -0.75 4.32 4.05 1xe5B1 LYS 308 HB2 -1.19 -0.02 0.14 -0.04 1.87 0.76 1xe5B1 LYS 308 HB3 -0.82 0.13 0.18 -0.04 1.79 1.23 1xe5B1 LYS 308 HG2 -1.27 -0.04 -0.08 -0.04 1.46 0.03 1xe5B1 LYS 308 HG3 -0.89 -0.03 0.10 -0.04 1.46 0.61 1xe5B1 LYS 308 HD2 -1.27 -0.12 0.08 -0.04 1.69 0.33 1xe5B1 LYS 308 HD3 -0.66 0.16 0.14 -0.04 1.68 1.28 1xe5B1 LYS 308 HE2 -0.53 -0.02 0.04 -0.04 2.99 2.44 1xe5B1 LYS 308 HE3 -0.25 -0.05 0.03 -0.04 2.99 2.68 1xe5B1 TYR 309 H -0.27 0.43 0.03 -0.55 8.29 7.93 1xe5B1 TYR 309 HA -0.10 0.08 0.96 -0.75 4.56 4.75 1xe5B1 TYR 309 HB2 -0.70 0.02 0.06 -0.04 3.06 2.40 1xe5B1 TYR 309 HB3 -0.27 0.02 -0.06 -0.04 2.98 2.63 1xe5B1 TYR 309 HD2 -0.83 0.07 -0.27 -0.04 7.15 6.08 1xe5B1 TYR 309 HE2 -0.08 0.07 -0.02 -0.04 6.85 6.78 1xe5B1 PHE 310 H 0.27 0.15 0.22 -0.55 8.34 8.43 1xe5B1 PHE 310 HA 0.09 0.21 0.76 -0.75 4.62 4.93 1xe5B1 PHE 310 HB2 0.24 0.09 0.04 -0.04 3.15 3.47 1xe5B1 PHE 310 HB3 0.07 -0.02 -0.08 -0.04 3.06 2.99 1xe5B1 PHE 310 HD2 -0.04 0.03 -0.17 -0.04 7.28 7.06 1xe5B1 PHE 310 HE2 -0.03 -0.08 -0.25 -0.04 7.38 6.98 1xe5B1 PHE 310 HZ 0.27 -0.15 -0.12 -0.04 7.32 7.28 1xe5B1 THR 311 H -0.41 0.37 0.36 -0.55 8.28 8.06 1xe5B1 THR 311 HA -0.46 0.36 1.05 -0.75 4.39 4.59 1xe5B1 THR 311 HB -0.69 -0.04 0.01 -0.04 4.32 3.56 1xe5B1 THR 311 HG23 -0.05 0.09 -0.19 -0.04 1.22 1.03 1xe5B1 VAL 312 H -0.69 0.59 0.31 -0.55 8.24 7.91 1xe5B1 VAL 312 HA -0.48 0.17 0.88 -0.75 4.13 3.96 1xe5B1 VAL 312 HB -0.36 -0.13 0.11 -0.04 2.12 1.70 1xe5B1 VAL 312 HG13 -0.06 -0.01 -0.28 -0.04 0.97 0.58 1xe5B1 VAL 312 HG23 -0.26 0.02 -0.29 -0.04 0.95 0.37 1xe5B1 PHE 313 H -0.58 0.92 0.37 -0.55 8.34 8.50 1xe5B1 PHE 313 HA -1.00 0.22 1.04 -0.75 4.62 4.12 1xe5B1 PHE 313 HB2 -2.84 -0.07 0.20 -0.04 3.15 0.39 1xe5B1 PHE 313 HB3 -3.01 0.02 0.05 -0.04 3.06 0.08 1xe5B1 PHE 313 HD2 -1.55 0.05 -0.08 -0.04 7.28 5.66 1xe5B1 PHE 313 HE2 -0.06 0.05 -0.06 -0.04 7.38 7.26 1xe5B1 PHE 313 HZ -0.09 0.02 -0.11 -0.04 7.32 7.09 1xe5B1 ASP 314 H -0.08 0.72 0.24 -0.55 8.40 8.73 1xe5B1 ASP 314 HA 0.01 0.12 0.85 -0.75 4.63 4.86 1xe5B1 ASP 314 HB2 0.05 0.02 -0.17 -0.04 2.71 2.57 1xe5B1 ASP 314 HB3 0.14 -0.01 0.05 -0.04 2.70 2.83 1xe5B1 TYR 315 H 0.23 0.53 0.31 -0.55 8.29 8.81 1xe5B1 TYR 315 HA 0.03 0.08 0.58 -0.75 4.56 4.50 1xe5B1 TYR 315 HB2 -0.03 0.13 0.17 -0.04 3.06 3.29 1xe5B1 TYR 315 HB3 -0.21 0.00 0.01 -0.04 2.98 2.74 1xe5B1 TYR 315 HD2 -0.97 0.01 -0.17 -0.04 7.15 5.98 1xe5B1 TYR 315 HE2 -0.41 -0.00 -0.13 -0.04 6.85 6.27 1xe5B1 ASP 316 H 0.20 0.23 0.05 -0.55 8.40 8.33 1xe5B1 ASP 316 HA 0.20 0.10 0.37 -0.75 4.63 4.54 1xe5B1 ASP 316 HB2 0.11 -0.05 0.07 -0.04 2.71 2.79 1xe5B1 ASP 316 HB3 0.11 0.07 0.01 -0.04 2.70 2.85 1xe5B1 ASN 317 H 0.18 0.00 -0.35 -0.55 8.53 7.81 1xe5B1 ASN 317 HA 0.18 0.23 0.63 -0.75 4.76 5.04 1xe5B1 ASN 317 HB2 0.02 -0.05 -0.09 -0.04 2.88 2.72 1xe5B1 ASN 317 HB3 -0.01 0.04 0.02 -0.04 2.79 2.80 1xe5B1 ASN 317 HD21 -0.02 0.03 -0.10 -0.04 7.03 6.91 1xe5B1 ASN 317 HD22 -0.06 -0.03 -0.10 -0.04 7.74 7.50 1xe5B1 HIS 318 H 0.34 0.19 -0.48 -0.55 8.41 7.91 1xe5B1 HIS 318 HA 0.43 0.04 0.38 -0.75 4.63 4.73 1xe5B1 HIS 318 HB2 0.05 0.09 -0.12 -0.04 3.26 3.24 1xe5B1 HIS 318 HB3 -0.04 -0.05 0.17 -0.04 3.20 3.23 1xe5B1 HIS 318 HD2 0.18 0.12 -0.32 -0.04 6.97 6.90 1xe5B1 HIS 318 HE1 0.08 -0.07 0.02 -0.04 7.75 7.74 1xe5B1 SER 319 H 0.40 0.40 0.12 -0.55 8.46 8.83 1xe5B1 SER 319 HA 0.22 0.11 0.77 -0.75 4.49 4.84 1xe5B1 SER 319 HB2 0.17 0.03 -0.17 -0.04 3.95 3.95 1xe5B1 SER 319 HB3 0.13 0.23 -0.47 -0.04 3.93 3.78 1xe5B1 VAL 320 H 0.12 0.61 0.28 -0.55 8.24 8.69 1xe5B1 VAL 320 HA -0.28 0.32 1.11 -0.75 4.13 4.53 1xe5B1 VAL 320 HB -0.08 -0.02 0.10 -0.04 2.12 2.08 1xe5B1 VAL 320 HG13 -0.49 0.02 -0.13 -0.04 0.97 0.32 1xe5B1 VAL 320 HG23 0.15 -0.01 -0.18 -0.04 0.95 0.87 1xe5B1 GLY 321 H -0.36 0.45 0.30 -0.55 8.43 8.27 1xe5B1 GLY 321 HA2 -0.67 0.24 0.77 -0.51 4.01 3.83 1xe5B1 GLY 321 HA3 -0.70 -0.06 0.23 -0.51 4.01 2.97 1xe5B1 ILE 322 H -0.35 0.32 0.26 -0.55 8.25 7.93 1xe5B1 ILE 322 HA -0.25 0.33 1.00 -0.75 4.18 4.51 1xe5B1 ILE 322 HB -0.26 -0.02 0.04 -0.04 1.89 1.61 1xe5B1 ILE 322 HG12 -0.32 0.10 -0.20 -0.04 1.49 1.03 1xe5B1 ILE 322 HG13 -0.34 -0.05 -0.62 -0.04 1.21 0.17 1xe5B1 ILE 322 HG23 -0.57 0.01 -0.18 -0.04 0.93 0.15 1xe5B1 ILE 322 HD13 -0.62 -0.02 -0.17 -0.04 0.88 0.03 1xe5B1 ALA 323 H 0.02 0.74 0.24 -0.55 8.40 8.86 1xe5B1 ALA 323 HA 0.11 0.17 0.69 -0.75 4.34 4.55 1xe5B1 ALA 323 HB3 -0.06 -0.00 -0.20 -0.04 1.41 1.11 1xe5B1 LEU 324 H 0.20 0.21 0.18 -0.55 8.37 8.41 1xe5B1 LEU 324 HA -0.01 0.11 0.66 -0.75 4.35 4.36 1xe5B1 LEU 324 HB2 0.13 -0.06 0.21 -0.04 1.64 1.88 1xe5B1 LEU 324 HB3 0.09 0.02 0.18 -0.04 1.64 1.89 1xe5B1 LEU 324 HG -0.04 0.21 0.04 -0.04 1.64 1.81 1xe5B1 LEU 324 HD13 -0.24 -0.01 0.06 -0.04 0.93 0.71 1xe5B1 LEU 324 HD23 0.03 -0.04 0.01 -0.04 0.89 0.85 1xe5B1 ALA 325 H 0.01 0.56 0.50 -0.55 8.40 8.92 1xe5B1 ALA 325 HA 0.27 0.10 0.73 -0.75 4.34 4.69 1xe5B1 ALA 325 HB3 0.18 0.02 -0.02 -0.04 1.41 1.56 1xe5B1 LYS 326 H 0.19 0.61 0.18 -0.55 8.42 8.85 1xe5B1 LYS 326 HA 0.06 -0.06 0.41 -0.75 4.32 3.97 1xe5B1 LYS 326 HB2 -0.04 0.05 -0.03 -0.04 1.87 1.81 1xe5B1 LYS 326 HB3 -0.00 0.03 -0.14 -0.04 1.79 1.63 1xe5B1 LYS 326 HG2 -0.05 -0.11 -0.36 -0.04 1.46 0.89 1xe5B1 LYS 326 HG3 -0.17 0.16 -0.32 -0.04 1.46 1.09 1xe5B1 LYS 326 HD2 -0.08 0.15 0.02 -0.04 1.69 1.75 1xe5B1 LYS 326 HD3 -0.05 -0.13 -0.03 -0.04 1.68 1.44 1xe5B1 LYS 326 HE2 -0.19 0.06 0.00 -0.04 2.99 2.82 1xe5B1 LYS 326 HE3 -0.11 -0.09 -0.00 -0.04 2.99 2.75 1xe5B1 LYS 327 H 0.07 0.06 0.16 -0.55 8.42 8.16 1xe5B1 LYS 327 HA 0.18 0.14 0.38 -0.75 4.32 4.27 1xe5B1 LYS 327 HB2 0.07 -0.05 0.09 -0.04 1.87 1.94 1xe5B1 LYS 327 HB3 0.08 -0.03 0.06 -0.04 1.79 1.86 1xe5B1 LYS 327 HG2 0.09 0.12 0.04 -0.04 1.46 1.67 1xe5B1 LYS 327 HG3 0.06 -0.02 0.10 -0.04 1.46 1.56 1xe5B1 LYS 327 HD2 0.04 -0.04 0.02 -0.04 1.69 1.68 1xe5B1 LYS 327 HD3 0.05 -0.03 0.02 -0.04 1.68 1.67 1xe5B1 LYS 327 HE2 0.08 0.04 0.01 -0.04 2.99 3.08 1xe5B1 LYS 327 HE3 0.08 0.03 0.02 -0.04 2.99 3.07 1xe5B1 ASN 328 H 0.06 0.17 -0.15 -0.55 8.53 8.07 1xe5B1 ASN 328 HA 0.16 0.12 0.34 -0.75 4.76 4.63 1xe5B1 ASN 328 HB2 0.06 -0.03 -0.09 -0.04 2.88 2.79 1xe5B1 ASN 328 HB3 0.13 0.10 0.10 -0.04 2.79 3.07 1xe5B1 ASN 328 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.94 1xe5B1 ASN 328 HD22 0.02 0.09 -0.02 -0.04 7.74 7.79 1xe5B1 LEU 329 H 0.02 0.14 -0.02 -0.55 8.37 7.97 1xe5B1 LEU 329 HA -0.07 0.22 0.42 -0.75 4.35 4.16 1xe5B1 LEU 329 HB2 0.08 -0.01 0.09 -0.04 1.64 1.76 1xe5B1 LEU 329 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 1xe5B1 LEU 329 HG 0.02 0.06 -0.07 -0.04 1.64 1.61 1xe5B1 LEU 329 HD13 0.35 -0.01 -0.05 -0.04 0.93 1.18 1xe5B1 LEU 329 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.69