============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 12 0.900 41.808 13.555 25.914 -99.200 -91.000 HIS 81 0.900 45.056 11.183 29.407 -99.200 -91.000 PHE 96 1.000 23.822 8.555 33.148 -99.200 -91.000 HIS 136 0.900 31.755 -9.235 46.605 -99.200 -91.000 HIS 140 0.900 38.339 -14.631 42.506 -99.200 -91.000 TRP 158 1.040 54.180 7.997 35.786 -99.200 -91.000 TRP6 158 1.020 53.165 9.902 34.749 -99.200 -91.000 PHE 164 1.000 48.990 7.342 35.102 -99.200 -91.000 TYR 167 0.840 55.183 4.866 39.466 -99.200 -91.000 PHE 177 1.000 49.128 -8.911 34.897 -99.200 -91.000 HIS 192 0.900 54.343 3.261 23.398 -99.200 -91.000 HIS 197 0.900 50.201 6.615 10.584 -99.200 -91.000 PHE 204 1.000 39.493 7.200 13.186 -99.200 -91.000 PHE 221 1.000 43.925 18.347 24.969 -99.200 -91.000 PHE 222 1.000 45.010 11.446 23.833 -99.200 -91.000 TRP 226 1.040 58.034 6.766 23.911 -99.200 -91.000 TRP6 226 1.020 57.748 8.207 25.763 -99.200 -91.000 PHE 228 1.000 54.930 6.832 20.439 -99.200 -91.000 HIS 234 0.900 48.655 4.354 25.020 -99.200 -91.000 TRP 241 1.040 42.735 -9.983 22.145 -99.200 -91.000 TRP6 241 1.020 41.518 -11.157 23.783 -99.200 -91.000 PHE 248 1.000 44.471 -6.169 18.840 -99.200 -91.000 TRP 254 1.040 54.513 -15.566 36.193 -99.200 -91.000 TRP6 254 1.020 56.278 -14.114 36.825 -99.200 -91.000 TYR 263 0.840 67.658 2.382 41.014 -99.200 -91.000 TYR 272 0.840 58.728 -13.061 23.711 -99.200 -91.000 TYR 273 0.840 63.374 -14.236 24.706 -99.200 -91.000 TYR 274 0.840 57.691 -20.156 27.265 -99.200 -91.000 PHE 293 1.000 43.239 0.316 17.121 -99.200 -91.000 PHE 303 1.000 25.405 1.751 17.304 -99.200 -91.000 TYR 304 0.840 28.182 5.966 18.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g5iA1 ALA 2 HA -0.02 0.01 0.17 -0.75 4.34 3.75 3g5iA1 ALA 2 HB3 -0.02 -0.02 -0.26 -0.04 1.41 1.07 3g5iA1 LEU 3 H -0.02 0.69 0.25 -0.55 8.37 8.74 3g5iA1 LEU 3 HA -0.01 0.12 0.54 -0.75 4.35 4.25 3g5iA1 LEU 3 HB2 -0.02 0.01 0.13 -0.04 1.64 1.72 3g5iA1 LEU 3 HB3 -0.02 -0.09 0.16 -0.04 1.64 1.66 3g5iA1 LEU 3 HG -0.00 0.13 -0.12 -0.04 1.64 1.61 3g5iA1 LEU 3 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 3g5iA1 LEU 3 HD23 0.00 -0.04 -0.08 -0.04 0.89 0.74 3g5iA1 PRO 4 HA -0.01 0.22 0.64 -0.51 4.44 4.78 3g5iA1 PRO 4 HB2 -0.01 -0.05 0.06 -0.04 2.28 2.25 3g5iA1 PRO 4 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 3g5iA1 PRO 4 HG2 -0.01 0.07 0.20 -0.04 2.03 2.26 3g5iA1 PRO 4 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 3g5iA1 PRO 4 HD2 -0.01 0.02 0.30 -0.04 3.68 3.95 3g5iA1 PRO 4 HD3 -0.01 0.36 0.36 -0.04 3.65 4.32 3g5iA1 ILE 5 H -0.01 0.74 0.49 -0.55 8.25 8.92 3g5iA1 ILE 5 HA -0.01 0.22 1.05 -0.75 4.18 4.69 3g5iA1 ILE 5 HB 0.00 0.06 0.11 -0.04 1.89 2.02 3g5iA1 ILE 5 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.40 3g5iA1 ILE 5 HG13 -0.00 -0.11 -0.35 -0.04 1.21 0.70 3g5iA1 ILE 5 HG23 0.00 0.06 -0.25 -0.04 0.93 0.69 3g5iA1 ILE 5 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 3g5iA1 LEU 6 H -0.01 0.74 0.34 -0.55 8.37 8.89 3g5iA1 LEU 6 HA -0.01 0.14 0.99 -0.75 4.35 4.72 3g5iA1 LEU 6 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 3g5iA1 LEU 6 HB3 -0.02 -0.09 -0.07 -0.04 1.64 1.42 3g5iA1 LEU 6 HG -0.02 0.06 -0.19 -0.04 1.64 1.45 3g5iA1 LEU 6 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.78 3g5iA1 LEU 6 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 3g5iA1 LEU 7 H -0.00 0.69 0.32 -0.55 8.37 8.83 3g5iA1 LEU 7 HA -0.01 0.27 1.23 -0.75 4.35 5.08 3g5iA1 LEU 7 HB2 -0.00 0.04 -0.02 -0.04 1.64 1.62 3g5iA1 LEU 7 HB3 0.00 0.05 0.20 -0.04 1.64 1.84 3g5iA1 LEU 7 HG -0.00 -0.10 -0.24 -0.04 1.64 1.26 3g5iA1 LEU 7 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 3g5iA1 LEU 7 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 3g5iA1 ASP 8 H -0.02 0.86 0.42 -0.55 8.40 9.12 3g5iA1 ASP 8 HA -0.01 0.22 0.97 -0.75 4.63 5.06 3g5iA1 ASP 8 HB2 -0.02 0.06 -0.16 -0.04 2.71 2.55 3g5iA1 ASP 8 HB3 -0.03 -0.04 0.10 -0.04 2.70 2.69 3g5iA1 CYS 9 H -0.02 0.57 0.37 -0.55 8.50 8.87 3g5iA1 CYS 9 HA -0.01 -0.10 0.74 -0.75 4.58 4.45 3g5iA1 CYS 9 HB2 -0.00 -0.11 -0.01 -0.04 2.97 2.80 3g5iA1 CYS 9 HB3 -0.00 0.11 -0.43 -0.04 2.97 2.60 3g5iA1 ASP 10 H -0.02 0.12 -0.02 -0.55 8.40 7.94 3g5iA1 ASP 10 HA -0.03 0.34 0.96 -0.75 4.63 5.15 3g5iA1 ASP 10 HB2 -0.02 -0.01 0.03 -0.04 2.71 2.67 3g5iA1 ASP 10 HB3 -0.02 -0.06 -0.30 -0.04 2.70 2.29 3g5iA1 PRO 11 HA -0.04 -0.09 0.30 -0.51 4.44 4.10 3g5iA1 PRO 11 HB2 -0.06 0.07 -0.10 -0.04 2.28 2.15 3g5iA1 PRO 11 HB3 -0.04 0.06 -0.02 -0.04 2.02 1.98 3g5iA1 PRO 11 HG2 -0.03 0.12 -0.19 -0.04 2.03 1.89 3g5iA1 PRO 11 HG3 -0.02 -0.03 -0.17 -0.04 2.03 1.77 3g5iA1 PRO 11 HD2 -0.04 0.23 0.04 -0.04 3.68 3.87 3g5iA1 PRO 11 HD3 -0.02 0.05 -0.47 -0.04 3.65 3.16 3g5iA1 GLY 12 H -0.10 0.43 0.17 -0.55 8.43 8.38 3g5iA1 GLY 12 HA2 -0.09 0.09 0.50 -0.51 4.01 4.01 3g5iA1 GLY 12 HA3 -0.11 -0.03 0.32 -0.51 4.01 3.68 3g5iA1 HIS 13 H 0.76 0.24 0.24 -0.55 8.41 9.11 3g5iA1 HIS 13 HA 0.04 0.14 0.27 -0.75 4.63 4.32 3g5iA1 HIS 13 HB2 0.37 -0.07 0.16 -0.04 3.26 3.69 3g5iA1 HIS 13 HB3 0.06 0.07 0.03 -0.04 3.20 3.31 3g5iA1 HIS 13 HD2 -0.33 0.05 0.13 -0.04 6.97 6.77 3g5iA1 HIS 13 HE1 -0.21 0.24 0.01 -0.04 7.75 7.74 3g5iA1 ASP 14 H 0.51 0.07 -0.05 -0.55 8.40 8.38 3g5iA1 ASP 14 HA 0.24 0.21 0.45 -0.75 4.63 4.77 3g5iA1 ASP 14 HB2 0.15 -0.09 0.08 -0.04 2.71 2.81 3g5iA1 ASP 14 HB3 0.17 0.17 0.11 -0.04 2.70 3.12 3g5iA1 ASP 15 H 0.12 0.07 -0.17 -0.55 8.40 7.88 3g5iA1 ASP 15 HA 0.05 0.03 0.45 -0.75 4.63 4.41 3g5iA1 ASP 15 HB2 0.01 0.18 -0.01 -0.04 2.71 2.85 3g5iA1 ASP 15 HB3 0.01 0.03 -0.10 -0.04 2.70 2.61 3g5iA1 ALA 16 H 0.04 0.52 -0.22 -0.55 8.40 8.20 3g5iA1 ALA 16 HA -0.01 0.04 0.37 -0.75 4.34 3.99 3g5iA1 ALA 16 HB3 -0.04 0.06 0.06 -0.04 1.41 1.45 3g5iA1 ILE 17 H 0.08 0.38 -0.14 -0.55 8.25 8.02 3g5iA1 ILE 17 HA -0.01 0.06 0.28 -0.75 4.18 3.76 3g5iA1 ILE 17 HB 0.09 -0.01 0.13 -0.04 1.89 2.05 3g5iA1 ILE 17 HG12 0.02 -0.00 0.02 -0.04 1.49 1.48 3g5iA1 ILE 17 HG13 0.08 0.09 0.05 -0.04 1.21 1.40 3g5iA1 ILE 17 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.77 3g5iA1 ILE 17 HD13 0.19 -0.03 -0.08 -0.04 0.88 0.92 3g5iA1 ALA 18 H 0.05 0.44 -0.28 -0.55 8.40 8.07 3g5iA1 ALA 18 HA 0.04 0.00 0.49 -0.75 4.34 4.12 3g5iA1 ALA 18 HB3 0.05 -0.01 -0.08 -0.04 1.41 1.33 3g5iA1 ILE 19 H 0.01 0.49 -0.20 -0.55 8.25 8.00 3g5iA1 ILE 19 HA 0.01 0.02 0.48 -0.75 4.18 3.93 3g5iA1 ILE 19 HB -0.00 0.15 0.16 -0.04 1.89 2.15 3g5iA1 ILE 19 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.40 3g5iA1 ILE 19 HG13 0.01 0.07 -0.03 -0.04 1.21 1.21 3g5iA1 ILE 19 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 3g5iA1 ILE 19 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.72 3g5iA1 VAL 20 H -0.02 0.52 -0.04 -0.55 8.24 8.16 3g5iA1 VAL 20 HA 0.02 0.05 0.30 -0.75 4.13 3.74 3g5iA1 VAL 20 HB -0.04 0.08 0.10 -0.04 2.12 2.22 3g5iA1 VAL 20 HG13 -0.05 -0.00 -0.25 -0.04 0.97 0.63 3g5iA1 VAL 20 HG23 -0.12 0.03 -0.02 -0.04 0.95 0.79 3g5iA1 LEU 21 H -0.00 0.48 -0.26 -0.55 8.37 8.04 3g5iA1 LEU 21 HA -0.02 0.06 0.40 -0.75 4.35 4.03 3g5iA1 LEU 21 HB2 -0.05 -0.03 0.06 -0.04 1.64 1.59 3g5iA1 LEU 21 HB3 -0.00 0.00 0.13 -0.04 1.64 1.73 3g5iA1 LEU 21 HG -0.01 0.04 -0.29 -0.04 1.64 1.34 3g5iA1 LEU 21 HD13 -0.06 0.00 -0.06 -0.04 0.93 0.77 3g5iA1 LEU 21 HD23 0.01 -0.04 -0.09 -0.04 0.89 0.73 3g5iA1 ALA 22 H -0.01 0.51 -0.19 -0.55 8.40 8.16 3g5iA1 ALA 22 HA -0.04 -0.01 0.32 -0.75 4.34 3.85 3g5iA1 ALA 22 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 3g5iA1 LEU 23 H -0.02 0.55 -0.13 -0.55 8.37 8.22 3g5iA1 LEU 23 HA -0.11 0.10 0.54 -0.75 4.35 4.12 3g5iA1 LEU 23 HB2 0.07 0.04 0.02 -0.04 1.64 1.73 3g5iA1 LEU 23 HB3 0.05 0.03 0.01 -0.04 1.64 1.69 3g5iA1 LEU 23 HG 0.01 0.02 0.01 -0.04 1.64 1.63 3g5iA1 LEU 23 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 3g5iA1 LEU 23 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 3g5iA1 ALA 24 H -0.20 0.35 -0.40 -0.55 8.40 7.61 3g5iA1 ALA 24 HA -2.15 0.10 0.71 -0.75 4.34 2.24 3g5iA1 ALA 24 HB3 -0.31 0.00 0.13 -0.04 1.41 1.19 3g5iA1 SER 25 H -0.31 0.41 -0.45 -0.55 8.46 7.57 3g5iA1 SER 25 HA -0.16 0.13 0.88 -0.75 4.49 4.59 3g5iA1 SER 25 HB2 -0.10 0.09 0.22 -0.04 3.95 4.12 3g5iA1 SER 25 HB3 -0.08 -0.13 0.03 -0.04 3.93 3.72 3g5iA1 PRO 26 HA -0.06 0.25 0.51 -0.51 4.44 4.64 3g5iA1 PRO 26 HB2 -0.00 -0.01 -0.04 -0.04 2.28 2.18 3g5iA1 PRO 26 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 3g5iA1 PRO 26 HG2 0.03 -0.02 0.06 -0.04 2.03 2.05 3g5iA1 PRO 26 HG3 0.08 0.08 0.02 -0.04 2.03 2.17 3g5iA1 PRO 26 HD2 -0.04 -0.02 0.20 -0.04 3.68 3.78 3g5iA1 PRO 26 HD3 -0.10 0.38 0.24 -0.04 3.65 4.13 3g5iA1 GLU 27 H -0.04 0.07 -0.17 -0.55 8.60 7.91 3g5iA1 GLU 27 HA -0.03 0.07 0.59 -0.75 4.29 4.18 3g5iA1 GLU 27 HB2 -0.04 0.02 -0.12 -0.04 2.09 1.91 3g5iA1 GLU 27 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 3g5iA1 GLU 27 HG2 -0.03 0.02 0.04 -0.04 2.34 2.33 3g5iA1 GLU 27 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.30 3g5iA1 LEU 28 H -0.05 0.47 -0.36 -0.55 8.37 7.88 3g5iA1 LEU 28 HA -0.03 0.15 0.87 -0.75 4.35 4.60 3g5iA1 LEU 28 HB2 -0.05 0.19 0.09 -0.04 1.64 1.83 3g5iA1 LEU 28 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.48 3g5iA1 LEU 28 HG -0.04 -0.11 -0.21 -0.04 1.64 1.24 3g5iA1 LEU 28 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 3g5iA1 LEU 28 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 3g5iA1 ASP 29 H -0.02 0.73 -0.02 -0.55 8.40 8.54 3g5iA1 ASP 29 HA -0.02 0.16 0.76 -0.75 4.63 4.77 3g5iA1 ASP 29 HB2 -0.01 0.07 -0.20 -0.04 2.71 2.52 3g5iA1 ASP 29 HB3 -0.01 -0.06 -0.11 -0.04 2.70 2.48 3g5iA1 VAL 30 H -0.02 0.24 -0.05 -0.55 8.24 7.86 3g5iA1 VAL 30 HA -0.01 0.06 0.66 -0.75 4.13 4.09 3g5iA1 VAL 30 HB -0.01 0.03 0.08 -0.04 2.12 2.18 3g5iA1 VAL 30 HG13 0.00 -0.03 -0.20 -0.04 0.97 0.70 3g5iA1 VAL 30 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.77 3g5iA1 LYS 31 H -0.01 0.79 0.47 -0.55 8.42 9.12 3g5iA1 LYS 31 HA -0.01 0.09 0.43 -0.75 4.32 4.08 3g5iA1 LYS 31 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 3g5iA1 LYS 31 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 3g5iA1 LYS 31 HG2 -0.01 0.04 0.11 -0.04 1.46 1.56 3g5iA1 LYS 31 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.34 3g5iA1 LYS 31 HD2 -0.01 0.01 -0.18 -0.04 1.69 1.47 3g5iA1 LYS 31 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 3g5iA1 LYS 31 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3g5iA1 LYS 31 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3g5iA1 ALA 32 H -0.00 0.22 0.24 -0.55 8.40 8.32 3g5iA1 ALA 32 HA 0.02 0.24 0.38 -0.75 4.34 4.22 3g5iA1 ALA 32 HB3 0.00 -0.00 -0.07 -0.04 1.41 1.30 3g5iA1 ILE 33 H 0.03 0.65 0.24 -0.55 8.25 8.63 3g5iA1 ILE 33 HA 0.01 0.30 1.01 -0.75 4.18 4.74 3g5iA1 ILE 33 HB 0.04 -0.00 0.05 -0.04 1.89 1.94 3g5iA1 ILE 33 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 3g5iA1 ILE 33 HG13 0.02 0.03 -0.31 -0.04 1.21 0.91 3g5iA1 ILE 33 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 3g5iA1 ILE 33 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 3g5iA1 THR 34 H -0.00 0.65 0.44 -0.55 8.28 8.81 3g5iA1 THR 34 HA -0.00 0.26 1.11 -0.75 4.39 5.00 3g5iA1 THR 34 HB -0.01 -0.11 0.10 -0.04 4.32 4.26 3g5iA1 THR 34 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 3g5iA1 SER 35 H -0.01 0.30 0.38 -0.55 8.46 8.58 3g5iA1 SER 35 HA -0.02 0.40 1.20 -0.75 4.49 5.32 3g5iA1 SER 35 HB2 -0.02 0.06 -0.05 -0.04 3.95 3.90 3g5iA1 SER 35 HB3 -0.02 0.09 -0.18 -0.04 3.93 3.78 3g5iA1 SER 36 H -0.02 0.49 0.21 -0.55 8.46 8.59 3g5iA1 SER 36 HA -0.02 0.12 0.76 -0.75 4.49 4.60 3g5iA1 SER 36 HB2 -0.03 0.06 0.05 -0.04 3.95 3.99 3g5iA1 SER 36 HB3 -0.03 -0.08 -0.01 -0.04 3.93 3.78 3g5iA1 ALA 37 H -0.02 0.18 0.11 -0.55 8.40 8.12 3g5iA1 ALA 37 HA -0.01 0.21 0.78 -0.75 4.34 4.57 3g5iA1 ALA 37 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 3g5iA1 GLY 38 H 0.03 0.45 -0.03 -0.55 8.43 8.33 3g5iA1 GLY 38 HA2 0.05 0.19 0.55 -0.51 4.01 4.29 3g5iA1 GLY 38 HA3 0.11 -0.04 0.35 -0.51 4.01 3.92 3g5iA1 ASN 39 H 0.05 0.16 0.14 -0.55 8.53 8.34 3g5iA1 ASN 39 HA -0.21 -0.10 0.51 -0.75 4.76 4.20 3g5iA1 ASN 39 HB2 -0.16 0.33 0.21 -0.04 2.88 3.22 3g5iA1 ASN 39 HB3 -0.34 0.07 0.05 -0.04 2.79 2.53 3g5iA1 ASN 39 HD21 -0.22 -0.10 0.08 -0.04 7.03 6.76 3g5iA1 ASN 39 HD22 -0.23 0.22 0.09 -0.04 7.74 7.78 3g5iA1 GLN 40 H -0.02 0.04 -0.18 -0.55 8.47 7.77 3g5iA1 GLN 40 HA 0.02 0.16 0.48 -0.75 4.36 4.27 3g5iA1 GLN 40 HB2 -0.03 0.04 -0.12 -0.04 2.15 2.00 3g5iA1 GLN 40 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.99 3g5iA1 GLN 40 HG2 0.01 0.18 -0.17 -0.04 2.40 2.38 3g5iA1 GLN 40 HG3 -0.01 0.06 -0.24 -0.04 2.39 2.16 3g5iA1 GLN 40 HE21 0.04 -0.07 0.09 -0.04 6.97 6.98 3g5iA1 GLN 40 HE22 0.03 0.01 -0.19 -0.04 7.69 7.51 3g5iA1 THR 41 H 0.01 0.17 0.11 -0.55 8.28 8.03 3g5iA1 THR 41 HA 0.01 0.17 0.54 -0.75 4.39 4.36 3g5iA1 THR 41 HB 0.00 0.02 0.16 -0.04 4.32 4.47 3g5iA1 THR 41 HG23 0.02 0.04 0.08 -0.04 1.22 1.31 3g5iA1 PRO 42 HA -0.02 0.11 0.39 -0.51 4.44 4.41 3g5iA1 PRO 42 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.27 3g5iA1 PRO 42 HB3 -0.01 0.14 0.04 -0.04 2.02 2.14 3g5iA1 PRO 42 HG2 -0.01 0.00 0.13 -0.04 2.03 2.12 3g5iA1 PRO 42 HG3 -0.01 0.10 0.22 -0.04 2.03 2.30 3g5iA1 PRO 42 HD2 -0.00 0.07 0.28 -0.04 3.68 3.99 3g5iA1 PRO 42 HD3 -0.00 0.22 0.25 -0.04 3.65 4.08 3g5iA1 GLU 43 H -0.01 0.13 -0.14 -0.55 8.60 8.03 3g5iA1 GLU 43 HA -0.03 0.11 0.48 -0.75 4.29 4.10 3g5iA1 GLU 43 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.03 3g5iA1 GLU 43 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.99 3g5iA1 GLU 43 HG2 -0.01 0.06 0.03 -0.04 2.34 2.37 3g5iA1 GLU 43 HG3 -0.02 0.03 0.04 -0.04 2.34 2.36 3g5iA1 LYS 44 H -0.02 0.16 -0.41 -0.55 8.42 7.60 3g5iA1 LYS 44 HA -0.03 0.12 0.45 -0.75 4.32 4.11 3g5iA1 LYS 44 HB2 -0.02 -0.08 0.09 -0.04 1.87 1.82 3g5iA1 LYS 44 HB3 -0.03 0.23 -0.01 -0.04 1.79 1.94 3g5iA1 LYS 44 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 3g5iA1 LYS 44 HG3 -0.01 -0.13 -0.04 -0.04 1.46 1.23 3g5iA1 LYS 44 HD2 0.00 -0.16 0.06 -0.04 1.69 1.54 3g5iA1 LYS 44 HD3 -0.01 0.17 0.05 -0.04 1.68 1.85 3g5iA1 LYS 44 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3g5iA1 LYS 44 HE3 -0.00 -0.07 0.00 -0.04 2.99 2.88 3g5iA1 THR 45 H -0.03 0.39 -0.06 -0.55 8.28 8.03 3g5iA1 THR 45 HA -0.04 0.26 0.45 -0.75 4.39 4.31 3g5iA1 THR 45 HB -0.03 -0.06 0.10 -0.04 4.32 4.28 3g5iA1 THR 45 HG23 -0.03 0.05 -0.10 -0.04 1.22 1.10 3g5iA1 LEU 46 H -0.03 0.46 -0.19 -0.55 8.37 8.06 3g5iA1 LEU 46 HA -0.04 -0.01 0.33 -0.75 4.35 3.88 3g5iA1 LEU 46 HB2 -0.04 -0.07 0.12 -0.04 1.64 1.61 3g5iA1 LEU 46 HB3 -0.04 0.13 0.13 -0.04 1.64 1.82 3g5iA1 LEU 46 HG -0.08 0.06 -0.23 -0.04 1.64 1.35 3g5iA1 LEU 46 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.68 3g5iA1 LEU 46 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.81 3g5iA1 ARG 47 H -0.05 0.41 -0.19 -0.55 8.46 8.07 3g5iA1 ARG 47 HA -0.08 0.02 0.41 -0.75 4.34 3.93 3g5iA1 ARG 47 HB2 -0.05 0.02 0.16 -0.04 1.90 1.99 3g5iA1 ARG 47 HB3 -0.05 0.13 0.20 -0.04 1.80 2.04 3g5iA1 ARG 47 HG2 -0.05 0.02 -0.29 -0.04 1.67 1.30 3g5iA1 ARG 47 HG3 -0.06 -0.03 0.02 -0.04 1.67 1.57 3g5iA1 ARG 47 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.12 3g5iA1 ARG 47 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 3g5iA1 ASN 48 H -0.05 0.58 -0.22 -0.55 8.53 8.29 3g5iA1 ASN 48 HA -0.06 0.01 0.43 -0.75 4.76 4.38 3g5iA1 ASN 48 HB2 -0.06 0.19 0.14 -0.04 2.88 3.11 3g5iA1 ASN 48 HB3 -0.07 -0.14 -0.10 -0.04 2.79 2.44 3g5iA1 ASN 48 HD21 -0.08 0.22 0.02 -0.04 7.03 7.14 3g5iA1 ASN 48 HD22 -0.08 0.43 -0.10 -0.04 7.74 7.96 3g5iA1 VAL 49 H -0.04 0.50 -0.17 -0.55 8.24 7.98 3g5iA1 VAL 49 HA -0.01 -0.00 0.54 -0.75 4.13 3.91 3g5iA1 VAL 49 HB -0.03 0.15 0.08 -0.04 2.12 2.29 3g5iA1 VAL 49 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 3g5iA1 VAL 49 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.78 3g5iA1 LEU 50 H -0.07 0.47 -0.14 -0.55 8.37 8.08 3g5iA1 LEU 50 HA -0.03 0.04 0.34 -0.75 4.35 3.95 3g5iA1 LEU 50 HB2 -0.15 0.14 0.19 -0.04 1.64 1.79 3g5iA1 LEU 50 HB3 -0.32 -0.05 0.03 -0.04 1.64 1.26 3g5iA1 LEU 50 HG -0.19 0.06 -0.01 -0.04 1.64 1.46 3g5iA1 LEU 50 HD13 -0.21 -0.02 -0.03 -0.04 0.93 0.63 3g5iA1 LEU 50 HD23 -0.77 0.02 -0.18 -0.04 0.89 -0.08 3g5iA1 ARG 51 H -0.04 0.51 -0.13 -0.55 8.46 8.25 3g5iA1 ARG 51 HA 0.01 0.06 0.33 -0.75 4.34 3.99 3g5iA1 ARG 51 HB2 -0.04 -0.03 0.08 -0.04 1.90 1.87 3g5iA1 ARG 51 HB3 -0.03 0.02 -0.04 -0.04 1.80 1.70 3g5iA1 ARG 51 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.58 3g5iA1 ARG 51 HG3 -0.05 0.13 -0.03 -0.04 1.67 1.68 3g5iA1 ARG 51 HD2 -0.04 0.14 -0.15 -0.04 3.22 3.13 3g5iA1 ARG 51 HD3 -0.04 -0.10 -0.05 -0.04 3.22 2.98 3g5iA1 MET 52 H -0.01 0.48 -0.24 -0.55 8.47 8.16 3g5iA1 MET 52 HA -0.03 0.03 0.41 -0.75 4.52 4.18 3g5iA1 MET 52 HB2 0.00 0.10 0.14 -0.04 2.15 2.35 3g5iA1 MET 52 HB3 -0.02 -0.03 -0.02 -0.04 2.03 1.91 3g5iA1 MET 52 HG2 -0.04 0.22 0.07 -0.04 2.63 2.83 3g5iA1 MET 52 HG3 -0.03 -0.13 0.03 -0.04 2.56 2.38 3g5iA1 MET 52 HE3 -0.06 0.01 -0.03 -0.04 2.10 1.98 3g5iA1 LEU 53 H 0.09 0.57 -0.18 -0.55 8.37 8.31 3g5iA1 LEU 53 HA 0.04 0.03 0.32 -0.75 4.35 3.99 3g5iA1 LEU 53 HB2 0.36 0.06 0.00 -0.04 1.64 2.02 3g5iA1 LEU 53 HB3 0.03 0.06 -0.25 -0.04 1.64 1.44 3g5iA1 LEU 53 HG 0.09 -0.00 -0.03 -0.04 1.64 1.67 3g5iA1 LEU 53 HD13 0.18 0.01 -0.12 -0.04 0.93 0.96 3g5iA1 LEU 53 HD23 0.03 0.02 -0.06 -0.04 0.89 0.83 3g5iA1 THR 54 H 0.19 0.58 -0.26 -0.55 8.28 8.24 3g5iA1 THR 54 HA 0.08 -0.05 0.50 -0.75 4.39 4.17 3g5iA1 THR 54 HB 0.07 0.22 0.06 -0.04 4.32 4.62 3g5iA1 THR 54 HG23 0.06 0.07 -0.08 -0.04 1.22 1.23 3g5iA1 LEU 55 H 0.02 0.59 -0.16 -0.55 8.37 8.27 3g5iA1 LEU 55 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 3g5iA1 LEU 55 HB2 -0.03 -0.02 0.14 -0.04 1.64 1.68 3g5iA1 LEU 55 HB3 -0.04 0.13 0.23 -0.04 1.64 1.93 3g5iA1 LEU 55 HG -0.09 0.03 -0.27 -0.04 1.64 1.26 3g5iA1 LEU 55 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 3g5iA1 LEU 55 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.69 3g5iA1 LEU 56 H -0.00 0.45 -0.28 -0.55 8.37 7.99 3g5iA1 LEU 56 HA -0.00 0.06 0.25 -0.75 4.35 3.90 3g5iA1 LEU 56 HB2 0.03 -0.02 -0.05 -0.04 1.64 1.57 3g5iA1 LEU 56 HB3 0.13 0.02 0.04 -0.04 1.64 1.78 3g5iA1 LEU 56 HG -0.08 0.13 0.01 -0.04 1.64 1.66 3g5iA1 LEU 56 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.66 3g5iA1 LEU 56 HD23 -0.44 -0.01 -0.09 -0.04 0.89 0.31 3g5iA1 ASN 57 H 0.01 0.32 -0.78 -0.55 8.53 7.54 3g5iA1 ASN 57 HA -0.02 -0.04 0.32 -0.75 4.76 4.27 3g5iA1 ASN 57 HB2 0.02 0.05 -0.08 -0.04 2.88 2.84 3g5iA1 ASN 57 HB3 0.05 0.16 -0.13 -0.04 2.79 2.83 3g5iA1 ASN 57 HD21 -0.00 -0.07 0.05 -0.04 7.03 6.97 3g5iA1 ASN 57 HD22 0.02 0.05 0.04 -0.04 7.74 7.80 3g5iA1 ARG 58 H -0.02 0.51 -0.22 -0.55 8.46 8.18 3g5iA1 ARG 58 HA -0.05 0.17 0.72 -0.75 4.34 4.42 3g5iA1 ARG 58 HB2 -0.00 -0.04 0.07 -0.04 1.90 1.88 3g5iA1 ARG 58 HB3 -0.03 -0.08 0.16 -0.04 1.80 1.82 3g5iA1 ARG 58 HG2 0.08 0.25 -0.28 -0.04 1.67 1.68 3g5iA1 ARG 58 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.63 3g5iA1 ARG 58 HD2 0.03 0.17 0.18 -0.04 3.22 3.56 3g5iA1 ARG 58 HD3 0.08 0.05 0.03 -0.04 3.22 3.33 3g5iA1 THR 59 H -0.21 0.18 -0.22 -0.55 8.28 7.47 3g5iA1 THR 59 HA -1.14 0.13 0.47 -0.75 4.39 3.09 3g5iA1 THR 59 HB -0.87 -0.01 -0.00 -0.04 4.32 3.40 3g5iA1 THR 59 HG23 -0.26 -0.00 -0.09 -0.04 1.22 0.83 3g5iA1 ASP 60 H -0.17 0.05 -0.44 -0.55 8.40 7.29 3g5iA1 ASP 60 HA -0.11 0.06 0.49 -0.75 4.63 4.31 3g5iA1 ASP 60 HB2 -0.05 0.01 0.02 -0.04 2.71 2.65 3g5iA1 ASP 60 HB3 -0.07 -0.04 0.02 -0.04 2.70 2.56 3g5iA1 ILE 61 H -0.12 0.29 -0.36 -0.55 8.25 7.51 3g5iA1 ILE 61 HA -0.01 0.19 0.51 -0.75 4.18 4.11 3g5iA1 ILE 61 HB -0.00 0.01 0.04 -0.04 1.89 1.89 3g5iA1 ILE 61 HG12 -0.01 0.17 -0.05 -0.04 1.49 1.56 3g5iA1 ILE 61 HG13 -0.03 -0.10 -0.02 -0.04 1.21 1.01 3g5iA1 ILE 61 HG23 0.02 0.01 -0.33 -0.04 0.93 0.59 3g5iA1 ILE 61 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 3g5iA1 PRO 62 HA 0.10 0.06 0.59 -0.51 4.44 4.68 3g5iA1 PRO 62 HB2 0.03 -0.09 -0.01 -0.04 2.28 2.17 3g5iA1 PRO 62 HB3 0.03 -0.01 0.10 -0.04 2.02 2.11 3g5iA1 PRO 62 HG2 0.01 0.13 0.25 -0.04 2.03 2.38 3g5iA1 PRO 62 HG3 0.01 0.00 0.13 -0.04 2.03 2.13 3g5iA1 PRO 62 HD2 0.01 0.23 0.25 -0.04 3.68 4.13 3g5iA1 PRO 62 HD3 0.00 0.32 0.29 -0.04 3.65 4.22 3g5iA1 VAL 63 H 0.12 0.18 0.26 -0.55 8.24 8.25 3g5iA1 VAL 63 HA 0.05 0.44 1.02 -0.75 4.13 4.89 3g5iA1 VAL 63 HB 0.06 -0.03 0.10 -0.04 2.12 2.21 3g5iA1 VAL 63 HG13 -0.03 -0.03 -0.18 -0.04 0.97 0.69 3g5iA1 VAL 63 HG23 0.19 0.06 -0.20 -0.04 0.95 0.96 3g5iA1 ALA 64 H 0.00 0.44 0.34 -0.55 8.40 8.64 3g5iA1 ALA 64 HA -0.01 0.19 0.82 -0.75 4.34 4.59 3g5iA1 ALA 64 HB3 -0.00 0.03 -0.26 -0.04 1.41 1.14 3g5iA1 GLY 65 H -0.02 0.27 0.20 -0.55 8.43 8.34 3g5iA1 GLY 65 HA2 -0.02 0.02 0.75 -0.51 4.01 4.24 3g5iA1 GLY 65 HA3 -0.02 0.09 0.38 -0.51 4.01 3.94 3g5iA1 GLY 66 H -0.02 0.44 0.32 -0.55 8.43 8.63 3g5iA1 GLY 66 HA2 -0.01 -0.13 0.98 -0.51 4.01 4.34 3g5iA1 GLY 66 HA3 -0.01 0.00 0.51 -0.51 4.01 4.00 3g5iA1 ALA 67 H -0.01 -0.00 0.17 -0.55 8.40 8.01 3g5iA1 ALA 67 HA -0.01 0.04 0.37 -0.75 4.34 3.99 3g5iA1 ALA 67 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 3g5iA1 VAL 68 H -0.01 0.13 0.20 -0.55 8.24 8.01 3g5iA1 VAL 68 HA -0.01 0.15 0.75 -0.75 4.13 4.27 3g5iA1 VAL 68 HB -0.01 -0.03 0.19 -0.04 2.12 2.24 3g5iA1 VAL 68 HG13 -0.01 0.01 0.04 -0.04 0.97 0.96 3g5iA1 VAL 68 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 3g5iA1 LYS 69 H -0.02 0.18 -0.09 -0.55 8.42 7.94 3g5iA1 LYS 69 HA -0.02 0.09 0.51 -0.75 4.32 4.14 3g5iA1 LYS 69 HB2 -0.02 0.09 0.14 -0.04 1.87 2.04 3g5iA1 LYS 69 HB3 -0.01 0.04 -0.10 -0.04 1.79 1.68 3g5iA1 LYS 69 HG2 -0.01 -0.22 -0.09 -0.04 1.46 1.09 3g5iA1 LYS 69 HG3 -0.02 0.31 -0.26 -0.04 1.46 1.45 3g5iA1 LYS 69 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.53 3g5iA1 LYS 69 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 3g5iA1 LYS 69 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.90 3g5iA1 LYS 69 HE3 -0.01 -0.07 -0.07 -0.04 2.99 2.80 3g5iA1 PRO 70 HA -0.05 -0.09 0.40 -0.51 4.44 4.19 3g5iA1 PRO 70 HB2 -0.07 -0.12 0.01 -0.04 2.28 2.07 3g5iA1 PRO 70 HB3 -0.09 -0.04 0.20 -0.04 2.02 2.05 3g5iA1 PRO 70 HG2 -0.08 0.26 -0.12 -0.04 2.03 2.04 3g5iA1 PRO 70 HG3 -0.09 -0.03 0.02 -0.04 2.03 1.88 3g5iA1 PRO 70 HD2 -0.04 0.25 -0.16 -0.04 3.68 3.69 3g5iA1 PRO 70 HD3 -0.04 0.04 0.10 -0.04 3.65 3.71 3g5iA1 LEU 71 H -0.04 -0.02 0.19 -0.55 8.37 7.95 3g5iA1 LEU 71 HA -0.02 0.12 0.42 -0.75 4.35 4.11 3g5iA1 LEU 71 HB2 -0.03 -0.14 0.11 -0.04 1.64 1.53 3g5iA1 LEU 71 HB3 -0.02 0.11 -0.00 -0.04 1.64 1.69 3g5iA1 LEU 71 HG -0.03 -0.16 0.13 -0.04 1.64 1.53 3g5iA1 LEU 71 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 3g5iA1 LEU 71 HD23 -0.02 0.05 0.05 -0.04 0.89 0.92 3g5iA1 MET 72 H -0.04 -0.05 -0.16 -0.55 8.47 7.67 3g5iA1 MET 72 HA -0.02 0.28 0.91 -0.75 4.52 4.93 3g5iA1 MET 72 HB2 -0.04 -0.06 -0.01 -0.04 2.15 2.01 3g5iA1 MET 72 HB3 -0.02 0.05 0.17 -0.04 2.03 2.19 3g5iA1 MET 72 HG2 -0.02 0.17 -0.26 -0.04 2.63 2.48 3g5iA1 MET 72 HG3 -0.03 -0.19 -0.23 -0.04 2.56 2.07 3g5iA1 MET 72 HE3 -0.01 0.02 0.01 -0.04 2.10 2.07 3g5iA1 ARG 73 H -0.04 0.30 -0.12 -0.55 8.46 8.04 3g5iA1 ARG 73 HA -0.03 0.15 0.79 -0.75 4.34 4.49 3g5iA1 ARG 73 HB2 -0.09 -0.03 0.01 -0.04 1.90 1.76 3g5iA1 ARG 73 HB3 -0.08 0.11 0.12 -0.04 1.80 1.91 3g5iA1 ARG 73 HG2 -0.07 0.08 0.01 -0.04 1.67 1.64 3g5iA1 ARG 73 HG3 -0.07 -0.17 -0.54 -0.04 1.67 0.85 3g5iA1 ARG 73 HD2 -0.16 0.01 -0.03 -0.04 3.22 3.00 3g5iA1 ARG 73 HD3 -0.20 0.08 -0.00 -0.04 3.22 3.06 3g5iA1 GLU 74 H -0.02 0.11 0.14 -0.55 8.60 8.29 3g5iA1 GLU 74 HA -0.01 0.07 0.68 -0.75 4.29 4.28 3g5iA1 GLU 74 HB2 0.02 -0.01 0.09 -0.04 2.09 2.14 3g5iA1 GLU 74 HB3 0.02 0.10 0.06 -0.04 1.99 2.13 3g5iA1 GLU 74 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 3g5iA1 GLU 74 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 3g5iA1 LEU 75 H 0.00 0.10 0.19 -0.55 8.37 8.12 3g5iA1 LEU 75 HA -0.02 0.06 0.63 -0.75 4.35 4.26 3g5iA1 LEU 75 HB2 -0.00 0.04 0.25 -0.04 1.64 1.88 3g5iA1 LEU 75 HB3 0.02 -0.03 0.13 -0.04 1.64 1.72 3g5iA1 LEU 75 HG 0.03 0.00 -0.27 -0.04 1.64 1.36 3g5iA1 LEU 75 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 3g5iA1 LEU 75 HD23 0.01 0.04 0.03 -0.04 0.89 0.93 3g5iA1 ILE 76 H -0.01 0.22 0.25 -0.55 8.25 8.15 3g5iA1 ILE 76 HA 0.12 0.13 0.29 -0.75 4.18 3.97 3g5iA1 ILE 76 HB 0.29 -0.00 0.10 -0.04 1.89 2.23 3g5iA1 ILE 76 HG12 -0.00 0.00 0.07 -0.04 1.49 1.52 3g5iA1 ILE 76 HG13 0.05 -0.03 -0.27 -0.04 1.21 0.92 3g5iA1 ILE 76 HG23 0.17 0.03 -0.07 -0.04 0.93 1.02 3g5iA1 ILE 76 HD13 0.52 -0.00 -0.09 -0.04 0.88 1.26 3g5iA1 ILE 77 H 0.17 0.14 0.08 -0.55 8.25 8.10 3g5iA1 ILE 77 HA 0.22 0.57 1.05 -0.75 4.18 5.27 3g5iA1 ILE 77 HB 0.08 0.19 -0.24 -0.04 1.89 1.87 3g5iA1 ILE 77 HG12 0.11 -0.04 0.00 -0.04 1.49 1.52 3g5iA1 ILE 77 HG13 0.12 -0.10 -0.06 -0.04 1.21 1.13 3g5iA1 ILE 77 HG23 0.06 -0.03 -0.41 -0.04 0.93 0.52 3g5iA1 ILE 77 HD13 0.06 0.01 -0.05 -0.04 0.88 0.87 3g5iA1 ALA 78 H -0.05 0.24 0.06 -0.55 8.40 8.10 3g5iA1 ALA 78 HA -0.14 0.06 0.73 -0.75 4.34 4.23 3g5iA1 ALA 78 HB3 -0.72 -0.03 0.17 -0.04 1.41 0.80 3g5iA1 ASP 79 H 0.18 0.35 -0.01 -0.55 8.40 8.37 3g5iA1 ASP 79 HA 0.11 0.17 0.15 -0.75 4.63 4.31 3g5iA1 ASP 79 HB2 0.14 0.05 0.09 -0.04 2.71 2.94 3g5iA1 ASP 79 HB3 0.15 -0.13 0.22 -0.04 2.70 2.90 3g5iA1 ASN 80 H 0.14 0.12 0.11 -0.55 8.53 8.35 3g5iA1 ASN 80 HA 0.12 0.08 0.39 -0.75 4.76 4.60 3g5iA1 ASN 80 HB2 0.07 0.08 0.08 -0.04 2.88 3.07 3g5iA1 ASN 80 HB3 0.08 0.02 0.08 -0.04 2.79 2.92 3g5iA1 ASN 80 HD21 0.06 0.02 0.02 -0.04 7.03 7.09 3g5iA1 ASN 80 HD22 0.05 0.04 0.02 -0.04 7.74 7.80 3g5iA1 VAL 81 H 0.13 -0.01 -0.26 -0.55 8.24 7.55 3g5iA1 VAL 81 HA 0.03 0.15 0.55 -0.75 4.13 4.11 3g5iA1 VAL 81 HB 0.05 -0.01 -0.01 -0.04 2.12 2.11 3g5iA1 VAL 81 HG13 -0.23 0.01 -0.10 -0.04 0.97 0.60 3g5iA1 VAL 81 HG23 0.15 -0.01 0.02 -0.04 0.95 1.07 3g5iA1 HIS 82 H 0.20 0.35 -0.14 -0.55 8.41 8.27 3g5iA1 HIS 82 HA 0.16 0.11 0.66 -0.75 4.63 4.81 3g5iA1 HIS 82 HB2 0.08 0.35 0.21 -0.04 3.26 3.86 3g5iA1 HIS 82 HB3 0.16 -0.04 0.25 -0.04 3.20 3.53 3g5iA1 HIS 82 HD2 -0.07 0.13 0.15 -0.04 6.97 7.14 3g5iA1 HIS 82 HE1 0.33 -0.13 0.08 -0.04 7.75 7.98 3g5iA1 GLY 83 H 0.22 0.03 -0.40 -0.55 8.43 7.74 3g5iA1 GLY 83 HA2 0.20 0.04 0.31 -0.51 4.01 4.05 3g5iA1 GLY 83 HA3 0.23 -0.01 0.40 -0.51 4.01 4.12 3g5iA1 GLU 84 H 0.08 0.12 0.15 -0.55 8.60 8.40 3g5iA1 GLU 84 HA 0.05 0.07 0.31 -0.75 4.29 3.96 3g5iA1 GLU 84 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 3g5iA1 GLU 84 HB3 0.01 -0.06 0.19 -0.04 1.99 2.09 3g5iA1 GLU 84 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 3g5iA1 GLU 84 HG3 -0.01 0.01 -0.19 -0.04 2.34 2.12 3g5iA1 SER 85 H -0.04 0.07 0.03 -0.55 8.46 7.97 3g5iA1 SER 85 HA -0.03 0.14 0.48 -0.75 4.49 4.33 3g5iA1 SER 85 HB2 -0.06 0.08 0.04 -0.04 3.95 3.97 3g5iA1 SER 85 HB3 -0.05 0.01 0.03 -0.04 3.93 3.88 3g5iA1 GLY 86 H -0.03 0.10 -0.35 -0.55 8.43 7.60 3g5iA1 GLY 86 HA2 0.02 0.15 0.25 -0.51 4.01 3.93 3g5iA1 GLY 86 HA3 -0.06 0.20 0.72 -0.51 4.01 4.36 3g5iA1 LEU 87 H -0.19 0.03 -0.37 -0.55 8.37 7.30 3g5iA1 LEU 87 HA -0.95 0.09 0.63 -0.75 4.35 3.36 3g5iA1 LEU 87 HB2 -0.21 0.01 -0.09 -0.04 1.64 1.31 3g5iA1 LEU 87 HB3 -0.30 0.08 0.08 -0.04 1.64 1.46 3g5iA1 LEU 87 HG -0.18 -0.03 -0.59 -0.04 1.64 0.79 3g5iA1 LEU 87 HD13 -0.12 0.02 -0.11 -0.04 0.93 0.68 3g5iA1 LEU 87 HD23 -0.29 0.01 -0.20 -0.04 0.89 0.37 3g5iA1 ASP 88 H -0.40 0.20 -0.03 -0.55 8.40 7.62 3g5iA1 ASP 88 HA -0.28 0.07 0.37 -0.75 4.63 4.04 3g5iA1 ASP 88 HB2 -1.06 0.11 0.02 -0.04 2.71 1.74 3g5iA1 ASP 88 HB3 -0.50 0.06 0.04 -0.04 2.70 2.26 3g5iA1 GLY 89 H -0.17 0.09 0.06 -0.55 8.43 7.86 3g5iA1 GLY 89 HA2 0.04 -0.05 0.33 -0.51 4.01 3.83 3g5iA1 GLY 89 HA3 -0.07 0.27 0.85 -0.51 4.01 4.55 3g5iA1 PRO 90 HA -0.01 0.02 0.44 -0.51 4.44 4.38 3g5iA1 PRO 90 HB2 -0.04 0.17 -0.13 -0.04 2.28 2.25 3g5iA1 PRO 90 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 3g5iA1 PRO 90 HG2 -0.09 0.05 -0.16 -0.04 2.03 1.79 3g5iA1 PRO 90 HG3 -0.05 0.05 -0.06 -0.04 2.03 1.93 3g5iA1 PRO 90 HD2 -0.15 0.26 -0.39 -0.04 3.68 3.35 3g5iA1 PRO 90 HD3 -0.03 0.11 -0.19 -0.04 3.65 3.50 3g5iA1 ALA 91 H -0.02 0.08 0.13 -0.55 8.40 8.05 3g5iA1 ALA 91 HA -0.03 0.05 0.64 -0.75 4.34 4.24 3g5iA1 ALA 91 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 3g5iA1 LEU 92 H -0.04 0.14 0.13 -0.55 8.37 8.05 3g5iA1 LEU 92 HA -0.04 0.19 0.73 -0.75 4.35 4.48 3g5iA1 LEU 92 HB2 -0.06 -0.07 -0.01 -0.04 1.64 1.46 3g5iA1 LEU 92 HB3 -0.05 0.10 -0.01 -0.04 1.64 1.64 3g5iA1 LEU 92 HG -0.08 0.07 -0.43 -0.04 1.64 1.15 3g5iA1 LEU 92 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.66 3g5iA1 LEU 92 HD23 -0.06 0.02 -0.06 -0.04 0.89 0.74 3g5iA1 PRO 93 HA -0.01 0.01 0.54 -0.51 4.44 4.47 3g5iA1 PRO 93 HB2 0.01 0.18 -0.08 -0.04 2.28 2.35 3g5iA1 PRO 93 HB3 -0.00 0.00 0.04 -0.04 2.02 2.01 3g5iA1 PRO 93 HG2 0.00 0.11 0.03 -0.04 2.03 2.13 3g5iA1 PRO 93 HG3 -0.00 0.05 -0.07 -0.04 2.03 1.97 3g5iA1 PRO 93 HD2 -0.03 0.07 0.16 -0.04 3.68 3.83 3g5iA1 PRO 93 HD3 -0.02 0.14 0.10 -0.04 3.65 3.83 3g5iA1 GLU 94 H -0.01 0.05 0.12 -0.55 8.60 8.23 3g5iA1 GLU 94 HA -0.02 0.09 0.60 -0.75 4.29 4.21 3g5iA1 GLU 94 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.07 3g5iA1 GLU 94 HB3 -0.01 0.11 -0.01 -0.04 1.99 2.04 3g5iA1 GLU 94 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 3g5iA1 GLU 94 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 3g5iA1 PRO 95 HA 0.04 0.06 0.40 -0.51 4.44 4.42 3g5iA1 PRO 95 HB2 -0.09 0.02 0.06 -0.04 2.28 2.22 3g5iA1 PRO 95 HB3 -0.19 0.07 0.05 -0.04 2.02 1.92 3g5iA1 PRO 95 HG2 -0.09 -0.02 0.08 -0.04 2.03 1.97 3g5iA1 PRO 95 HG3 -0.07 0.06 -0.05 -0.04 2.03 1.93 3g5iA1 PRO 95 HD2 -0.04 0.05 0.17 -0.04 3.68 3.82 3g5iA1 PRO 95 HD3 -0.03 0.14 0.20 -0.04 3.65 3.91 3g5iA1 THR 96 H 0.19 0.13 0.17 -0.55 8.28 8.22 3g5iA1 THR 96 HA 0.06 0.18 0.83 -0.75 4.39 4.71 3g5iA1 THR 96 HB 0.07 -0.03 0.15 -0.04 4.32 4.47 3g5iA1 THR 96 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 3g5iA1 PHE 97 H 0.13 0.12 -0.01 -0.55 8.34 8.03 3g5iA1 PHE 97 HA -0.00 0.15 0.67 -0.75 4.62 4.68 3g5iA1 PHE 97 HB2 -0.00 0.02 0.12 -0.04 3.15 3.25 3g5iA1 PHE 97 HB3 -0.00 -0.01 -0.16 -0.04 3.06 2.85 3g5iA1 PHE 97 HD2 -0.01 -0.05 -0.04 -0.04 7.28 7.14 3g5iA1 PHE 97 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 3g5iA1 PHE 97 HZ -0.01 -0.00 -0.11 -0.04 7.32 7.16 3g5iA1 ALA 98 H 0.12 0.18 0.13 -0.55 8.40 8.28 3g5iA1 ALA 98 HA -0.20 0.13 0.70 -0.75 4.34 4.22 3g5iA1 ALA 98 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3g5iA1 PRO 99 HA -0.05 0.09 0.65 -0.51 4.44 4.61 3g5iA1 PRO 99 HB2 -0.04 0.10 0.09 -0.04 2.28 2.38 3g5iA1 PRO 99 HB3 -0.09 -0.07 0.01 -0.04 2.02 1.83 3g5iA1 PRO 99 HG2 -0.06 0.03 0.05 -0.04 2.03 2.01 3g5iA1 PRO 99 HG3 -0.09 -0.04 0.05 -0.04 2.03 1.92 3g5iA1 PRO 99 HD2 -0.12 0.05 0.22 -0.04 3.68 3.80 3g5iA1 PRO 99 HD3 -0.21 0.14 0.14 -0.04 3.65 3.68 3g5iA1 GLN 100 H 0.02 0.71 0.42 -0.55 8.47 9.07 3g5iA1 GLN 100 HA 0.02 0.07 0.44 -0.75 4.36 4.13 3g5iA1 GLN 100 HB2 0.01 -0.05 -0.02 -0.04 2.15 2.05 3g5iA1 GLN 100 HB3 0.02 -0.03 0.01 -0.04 2.02 1.97 3g5iA1 GLN 100 HG2 0.05 -0.03 0.18 -0.04 2.40 2.56 3g5iA1 GLN 100 HG3 0.03 -0.01 -0.03 -0.04 2.39 2.34 3g5iA1 GLN 100 HE21 0.06 0.03 -0.01 -0.04 6.97 7.01 3g5iA1 GLN 100 HE22 0.10 0.01 0.04 -0.04 7.69 7.80 3g5iA1 ASN 101 H 0.01 0.14 0.10 -0.55 8.53 8.23 3g5iA1 ASN 101 HA -0.00 0.14 0.65 -0.75 4.76 4.79 3g5iA1 ASN 101 HB2 0.00 0.04 0.12 -0.04 2.88 3.01 3g5iA1 ASN 101 HB3 0.00 -0.01 0.22 -0.04 2.79 2.96 3g5iA1 ASN 101 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 3g5iA1 ASN 101 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 3g5iA1 CYS 102 H -0.00 0.64 -0.01 -0.55 8.50 8.58 3g5iA1 CYS 102 HA 0.00 0.04 0.35 -0.75 4.58 4.21 3g5iA1 CYS 102 HB2 0.01 -0.19 0.13 -0.04 2.97 2.89 3g5iA1 CYS 102 HB3 0.01 0.27 0.02 -0.04 2.97 3.23 3g5iA1 THR 103 H 0.01 0.07 0.12 -0.55 8.28 7.92 3g5iA1 THR 103 HA -0.00 0.40 0.66 -0.75 4.39 4.69 3g5iA1 THR 103 HB 0.00 -0.07 0.16 -0.04 4.32 4.36 3g5iA1 THR 103 HG23 0.00 0.04 0.01 -0.04 1.22 1.24 3g5iA1 ALA 104 H -0.00 0.33 0.10 -0.55 8.40 8.27 3g5iA1 ALA 104 HA -0.00 0.15 0.21 -0.75 4.34 3.94 3g5iA1 ALA 104 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 3g5iA1 VAL 105 H 0.01 0.05 -0.10 -0.55 8.24 7.65 3g5iA1 VAL 105 HA 0.01 0.11 0.27 -0.75 4.13 3.77 3g5iA1 VAL 105 HB 0.04 -0.03 0.01 -0.04 2.12 2.11 3g5iA1 VAL 105 HG13 0.12 0.04 -0.18 -0.04 0.97 0.91 3g5iA1 VAL 105 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 3g5iA1 GLU 106 H 0.02 -0.01 -0.39 -0.55 8.60 7.67 3g5iA1 GLU 106 HA 0.02 0.08 0.37 -0.75 4.29 4.01 3g5iA1 GLU 106 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 3g5iA1 GLU 106 HB3 0.01 0.09 -0.03 -0.04 1.99 2.03 3g5iA1 GLU 106 HG2 0.05 0.08 -0.00 -0.04 2.34 2.42 3g5iA1 GLU 106 HG3 0.03 -0.12 0.01 -0.04 2.34 2.22 3g5iA1 LEU 107 H -0.00 0.47 -0.20 -0.55 8.37 8.10 3g5iA1 LEU 107 HA -0.01 0.06 0.37 -0.75 4.35 4.02 3g5iA1 LEU 107 HB2 0.00 -0.01 -0.10 -0.04 1.64 1.49 3g5iA1 LEU 107 HB3 -0.00 0.01 -0.04 -0.04 1.64 1.57 3g5iA1 LEU 107 HG -0.00 0.03 -0.28 -0.04 1.64 1.35 3g5iA1 LEU 107 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 3g5iA1 LEU 107 HD23 0.01 0.01 -0.35 -0.04 0.89 0.52 3g5iA1 MET 108 H -0.02 0.58 -0.18 -0.55 8.47 8.30 3g5iA1 MET 108 HA -0.03 0.05 0.39 -0.75 4.52 4.19 3g5iA1 MET 108 HB2 -0.02 0.05 0.11 -0.04 2.15 2.24 3g5iA1 MET 108 HB3 -0.03 0.01 -0.09 -0.04 2.03 1.88 3g5iA1 MET 108 HG2 -0.02 0.02 -0.11 -0.04 2.63 2.47 3g5iA1 MET 108 HG3 -0.01 0.07 -0.09 -0.04 2.56 2.48 3g5iA1 MET 108 HE3 -0.03 -0.00 -0.21 -0.04 2.10 1.82 3g5iA1 ALA 109 H -0.09 0.63 -0.06 -0.55 8.40 8.33 3g5iA1 ALA 109 HA -0.21 0.02 0.33 -0.75 4.34 3.72 3g5iA1 ALA 109 HB3 -0.46 -0.00 0.05 -0.04 1.41 0.96 3g5iA1 LYS 110 H -0.07 0.61 -0.16 -0.55 8.42 8.25 3g5iA1 LYS 110 HA -0.04 -0.02 0.40 -0.75 4.32 3.90 3g5iA1 LYS 110 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.85 3g5iA1 LYS 110 HB3 -0.02 0.09 0.13 -0.04 1.79 1.95 3g5iA1 LYS 110 HG2 -0.02 0.06 -0.25 -0.04 1.46 1.21 3g5iA1 LYS 110 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.34 3g5iA1 LYS 110 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.61 3g5iA1 LYS 110 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 3g5iA1 LYS 110 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 3g5iA1 LYS 110 HE3 -0.01 -0.02 -0.15 -0.04 2.99 2.78 3g5iA1 THR 111 H -0.04 0.56 -0.22 -0.55 8.28 8.03 3g5iA1 THR 111 HA -0.02 0.00 0.34 -0.75 4.39 3.96 3g5iA1 THR 111 HB -0.03 0.10 0.15 -0.04 4.32 4.50 3g5iA1 THR 111 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 3g5iA1 LEU 112 H -0.05 0.48 -0.11 -0.55 8.37 8.14 3g5iA1 LEU 112 HA -0.02 0.07 0.39 -0.75 4.35 4.03 3g5iA1 LEU 112 HB2 -0.07 0.02 0.14 -0.04 1.64 1.69 3g5iA1 LEU 112 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.54 3g5iA1 LEU 112 HG -0.04 0.16 -0.04 -0.04 1.64 1.67 3g5iA1 LEU 112 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.69 3g5iA1 LEU 112 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 3g5iA1 ARG 113 H -0.05 0.61 -0.01 -0.55 8.46 8.46 3g5iA1 ARG 113 HA -0.02 -0.04 0.37 -0.75 4.34 3.90 3g5iA1 ARG 113 HB2 -0.04 0.12 0.18 -0.04 1.90 2.12 3g5iA1 ARG 113 HB3 -0.02 -0.05 -0.06 -0.04 1.80 1.63 3g5iA1 ARG 113 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 3g5iA1 ARG 113 HG3 -0.07 0.02 -0.00 -0.04 1.67 1.58 3g5iA1 ARG 113 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 3g5iA1 ARG 113 HD3 -0.00 -0.06 -0.04 -0.04 3.22 3.08 3g5iA1 GLU 114 H -0.02 0.45 -0.23 -0.55 8.60 8.25 3g5iA1 GLU 114 HA -0.01 0.09 0.55 -0.75 4.29 4.18 3g5iA1 GLU 114 HB2 -0.01 -0.08 0.12 -0.04 2.09 2.08 3g5iA1 GLU 114 HB3 -0.01 -0.11 0.02 -0.04 1.99 1.84 3g5iA1 GLU 114 HG2 -0.02 0.52 0.15 -0.04 2.34 2.95 3g5iA1 GLU 114 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 3g5iA1 SER 115 H -0.01 0.33 -0.27 -0.55 8.46 7.96 3g5iA1 SER 115 HA -0.01 -0.05 0.61 -0.75 4.49 4.29 3g5iA1 SER 115 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 3g5iA1 SER 115 HB3 -0.01 0.10 0.13 -0.04 3.93 4.11 3g5iA1 ALA 116 H -0.00 0.06 0.22 -0.55 8.40 8.13 3g5iA1 ALA 116 HA -0.00 0.16 0.69 -0.75 4.34 4.43 3g5iA1 ALA 116 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 3g5iA1 GLU 117 H -0.00 0.09 0.04 -0.55 8.60 8.18 3g5iA1 GLU 117 HA 0.00 0.18 0.70 -0.75 4.29 4.43 3g5iA1 GLU 117 HB2 -0.00 0.01 0.15 -0.04 2.09 2.21 3g5iA1 GLU 117 HB3 -0.00 -0.05 -0.11 -0.04 1.99 1.78 3g5iA1 GLU 117 HG2 -0.00 -0.13 0.05 -0.04 2.34 2.21 3g5iA1 GLU 117 HG3 -0.00 0.23 -0.17 -0.04 2.34 2.35 3g5iA1 PRO 118 HA -0.00 0.18 0.37 -0.51 4.44 4.47 3g5iA1 PRO 118 HB2 0.00 -0.06 -0.06 -0.04 2.28 2.13 3g5iA1 PRO 118 HB3 0.00 0.01 -0.31 -0.04 2.02 1.68 3g5iA1 PRO 118 HG2 0.01 -0.01 0.04 -0.04 2.03 2.02 3g5iA1 PRO 118 HG3 0.01 0.19 0.06 -0.04 2.03 2.25 3g5iA1 PRO 118 HD2 0.00 0.05 0.17 -0.04 3.68 3.87 3g5iA1 PRO 118 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 3g5iA1 VAL 119 H -0.01 0.75 0.37 -0.55 8.24 8.80 3g5iA1 VAL 119 HA -0.01 0.25 0.77 -0.75 4.13 4.39 3g5iA1 VAL 119 HB -0.02 -0.01 0.12 -0.04 2.12 2.17 3g5iA1 VAL 119 HG13 -0.01 -0.03 -0.32 -0.04 0.97 0.56 3g5iA1 VAL 119 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.87 3g5iA1 THR 120 H -0.00 0.73 0.35 -0.55 8.28 8.81 3g5iA1 THR 120 HA -0.00 0.11 0.97 -0.75 4.39 4.71 3g5iA1 THR 120 HB 0.01 0.08 0.16 -0.04 4.32 4.53 3g5iA1 THR 120 HG23 0.04 -0.03 -0.21 -0.04 1.22 0.99 3g5iA1 ILE 121 H -0.03 0.55 0.38 -0.55 8.25 8.61 3g5iA1 ILE 121 HA -0.03 0.19 1.08 -0.75 4.18 4.68 3g5iA1 ILE 121 HB -0.06 -0.03 0.16 -0.04 1.89 1.92 3g5iA1 ILE 121 HG12 -0.03 -0.02 -0.07 -0.04 1.49 1.32 3g5iA1 ILE 121 HG13 -0.04 0.10 -0.10 -0.04 1.21 1.13 3g5iA1 ILE 121 HG23 -0.05 -0.04 -0.19 -0.04 0.93 0.60 3g5iA1 ILE 121 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.70 3g5iA1 VAL 122 H -0.02 0.80 0.39 -0.55 8.24 8.86 3g5iA1 VAL 122 HA -0.04 0.27 1.12 -0.75 4.13 4.73 3g5iA1 VAL 122 HB -0.00 -0.03 0.18 -0.04 2.12 2.23 3g5iA1 VAL 122 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.73 3g5iA1 VAL 122 HG23 0.02 0.03 -0.18 -0.04 0.95 0.77 3g5iA1 SER 123 H -0.07 0.68 0.25 -0.55 8.46 8.78 3g5iA1 SER 123 HA -0.03 0.37 1.30 -0.75 4.49 5.38 3g5iA1 SER 123 HB2 -0.06 -0.03 -0.08 -0.04 3.95 3.75 3g5iA1 SER 123 HB3 -0.05 -0.03 -0.11 -0.04 3.93 3.70 3g5iA1 THR 124 H -0.02 0.59 0.45 -0.55 8.28 8.75 3g5iA1 THR 124 HA -0.02 0.12 0.94 -0.75 4.39 4.67 3g5iA1 THR 124 HB 0.02 -0.11 0.18 -0.04 4.32 4.36 3g5iA1 THR 124 HG23 0.00 0.04 -0.18 -0.04 1.22 1.04 3g5iA1 GLY 125 H -0.02 0.13 0.02 -0.55 8.43 8.01 3g5iA1 GLY 125 HA2 0.01 0.15 0.77 -0.51 4.01 4.43 3g5iA1 GLY 125 HA3 -0.01 -0.03 0.32 -0.51 4.01 3.78 3g5iA1 PRO 126 HA -0.08 0.21 0.48 -0.51 4.44 4.54 3g5iA1 PRO 126 HB2 -0.07 -0.10 0.06 -0.04 2.28 2.13 3g5iA1 PRO 126 HB3 -0.12 0.05 0.15 -0.04 2.02 2.06 3g5iA1 PRO 126 HG2 -0.10 0.34 0.26 -0.04 2.03 2.49 3g5iA1 PRO 126 HG3 -0.20 0.03 0.18 -0.04 2.03 2.00 3g5iA1 PRO 126 HD2 -0.02 0.08 0.01 -0.04 3.68 3.71 3g5iA1 PRO 126 HD3 0.03 0.03 0.16 -0.04 3.65 3.84 3g5iA1 GLN 127 H -0.06 0.22 0.12 -0.55 8.47 8.20 3g5iA1 GLN 127 HA -0.06 0.21 0.45 -0.75 4.36 4.20 3g5iA1 GLN 127 HB2 -0.05 -0.07 -0.21 -0.04 2.15 1.79 3g5iA1 GLN 127 HB3 -0.07 0.03 -0.02 -0.04 2.02 1.92 3g5iA1 GLN 127 HG2 -0.05 -0.02 -0.07 -0.04 2.40 2.22 3g5iA1 GLN 127 HG3 -0.09 0.05 -0.06 -0.04 2.39 2.25 3g5iA1 GLN 127 HE21 -0.08 0.15 -0.09 -0.04 6.97 6.91 3g5iA1 GLN 127 HE22 -0.06 0.00 -0.14 -0.04 7.69 7.45 3g5iA1 THR 128 H -0.05 0.14 -0.52 -0.55 8.28 7.31 3g5iA1 THR 128 HA -0.04 -0.00 0.28 -0.75 4.39 3.87 3g5iA1 THR 128 HB -0.04 -0.00 0.03 -0.04 4.32 4.27 3g5iA1 THR 128 HG23 -0.03 0.03 -0.07 -0.04 1.22 1.11 3g5iA1 ASN 129 H -0.03 0.18 -0.14 -0.55 8.53 7.99 3g5iA1 ASN 129 HA -0.01 0.03 0.46 -0.75 4.76 4.49 3g5iA1 ASN 129 HB2 -0.02 0.06 -0.03 -0.04 2.88 2.84 3g5iA1 ASN 129 HB3 -0.01 0.06 -0.10 -0.04 2.79 2.69 3g5iA1 ASN 129 HD21 -0.02 0.36 0.05 -0.04 7.03 7.38 3g5iA1 ASN 129 HD22 -0.02 0.02 -0.27 -0.04 7.74 7.43 3g5iA1 VAL 130 H -0.04 0.13 -0.27 -0.55 8.24 7.51 3g5iA1 VAL 130 HA -0.03 0.10 0.34 -0.75 4.13 3.78 3g5iA1 VAL 130 HB -0.07 0.05 0.06 -0.04 2.12 2.12 3g5iA1 VAL 130 HG13 -0.09 0.03 -0.13 -0.04 0.97 0.74 3g5iA1 VAL 130 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 3g5iA1 ALA 131 H -0.04 0.56 -0.05 -0.55 8.40 8.32 3g5iA1 ALA 131 HA -0.03 0.13 0.44 -0.75 4.34 4.13 3g5iA1 ALA 131 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 3g5iA1 LEU 132 H -0.01 0.36 -0.25 -0.55 8.37 7.93 3g5iA1 LEU 132 HA 0.01 0.04 0.40 -0.75 4.35 4.04 3g5iA1 LEU 132 HB2 0.01 0.04 0.18 -0.04 1.64 1.83 3g5iA1 LEU 132 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 3g5iA1 LEU 132 HG -0.01 0.18 0.12 -0.04 1.64 1.89 3g5iA1 LEU 132 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.85 3g5iA1 LEU 132 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 3g5iA1 LEU 133 H 0.02 0.47 -0.19 -0.55 8.37 8.13 3g5iA1 LEU 133 HA 0.15 -0.02 0.34 -0.75 4.35 4.07 3g5iA1 LEU 133 HB2 0.03 -0.09 0.07 -0.04 1.64 1.60 3g5iA1 LEU 133 HB3 0.01 0.16 0.16 -0.04 1.64 1.92 3g5iA1 LEU 133 HG 0.05 0.08 -0.40 -0.04 1.64 1.33 3g5iA1 LEU 133 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 3g5iA1 LEU 133 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 3g5iA1 LEU 134 H 0.02 0.54 -0.16 -0.55 8.37 8.21 3g5iA1 LEU 134 HA 0.13 0.08 0.26 -0.75 4.35 4.06 3g5iA1 LEU 134 HB2 0.01 -0.01 0.09 -0.04 1.64 1.70 3g5iA1 LEU 134 HB3 0.03 0.03 -0.04 -0.04 1.64 1.61 3g5iA1 LEU 134 HG -0.08 0.21 0.03 -0.04 1.64 1.76 3g5iA1 LEU 134 HD13 -0.12 -0.03 -0.08 -0.04 0.93 0.66 3g5iA1 LEU 134 HD23 -0.37 -0.00 -0.07 -0.04 0.89 0.41 3g5iA1 ASN 135 H 0.05 0.48 -0.18 -0.55 8.53 8.33 3g5iA1 ASN 135 HA 0.06 0.10 0.33 -0.75 4.76 4.50 3g5iA1 ASN 135 HB2 0.01 -0.00 0.06 -0.04 2.88 2.91 3g5iA1 ASN 135 HB3 0.00 -0.04 -0.02 -0.04 2.79 2.69 3g5iA1 ASN 135 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.95 3g5iA1 ASN 135 HD22 0.05 0.07 -0.06 -0.04 7.74 7.76 3g5iA1 SER 136 H 0.03 0.49 -0.19 -0.55 8.46 8.24 3g5iA1 SER 136 HA -0.09 0.15 0.79 -0.75 4.49 4.57 3g5iA1 SER 136 HB2 -0.18 -0.07 0.12 -0.04 3.95 3.77 3g5iA1 SER 136 HB3 -0.06 0.00 0.06 -0.04 3.93 3.89 3g5iA1 HIS 137 H 0.11 0.54 -0.32 -0.55 8.41 8.19 3g5iA1 HIS 137 HA 0.01 0.14 0.87 -0.75 4.63 4.90 3g5iA1 HIS 137 HB2 0.05 0.19 0.11 -0.04 3.26 3.57 3g5iA1 HIS 137 HB3 0.04 -0.10 0.13 -0.04 3.20 3.22 3g5iA1 HIS 137 HD2 0.01 -0.05 -0.11 -0.04 6.97 6.77 3g5iA1 HIS 137 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.66 3g5iA1 PRO 138 HA -0.63 0.16 0.55 -0.51 4.44 4.01 3g5iA1 PRO 138 HB2 -0.19 -0.00 0.01 -0.04 2.28 2.06 3g5iA1 PRO 138 HB3 -0.21 0.09 0.12 -0.04 2.02 1.98 3g5iA1 PRO 138 HG2 -0.06 -0.04 -0.01 -0.04 2.03 1.88 3g5iA1 PRO 138 HG3 -0.07 0.04 0.02 -0.04 2.03 1.98 3g5iA1 PRO 138 HD2 -0.06 0.17 -0.23 -0.04 3.68 3.52 3g5iA1 PRO 138 HD3 -0.04 0.32 -0.20 -0.04 3.65 3.68 3g5iA1 GLU 139 H 0.03 0.10 -0.44 -0.55 8.60 7.74 3g5iA1 GLU 139 HA -0.01 0.13 0.46 -0.75 4.29 4.11 3g5iA1 GLU 139 HB2 0.02 0.03 0.10 -0.04 2.09 2.19 3g5iA1 GLU 139 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 3g5iA1 GLU 139 HG2 0.06 0.08 -0.37 -0.04 2.34 2.06 3g5iA1 GLU 139 HG3 0.05 0.00 -0.05 -0.04 2.34 2.30 3g5iA1 LEU 140 H 0.11 0.44 -0.40 -0.55 8.37 7.98 3g5iA1 LEU 140 HA 0.05 0.22 0.81 -0.75 4.35 4.68 3g5iA1 LEU 140 HB2 0.09 0.11 0.00 -0.04 1.64 1.81 3g5iA1 LEU 140 HB3 0.01 -0.00 0.05 -0.04 1.64 1.66 3g5iA1 LEU 140 HG 0.07 -0.13 -0.17 -0.04 1.64 1.37 3g5iA1 LEU 140 HD13 -0.22 -0.00 -0.00 -0.04 0.93 0.67 3g5iA1 LEU 140 HD23 -0.00 0.05 -0.15 -0.04 0.89 0.75 3g5iA1 HIS 141 H 0.18 0.31 -0.26 -0.55 8.41 8.10 3g5iA1 HIS 141 HA 0.01 0.05 0.39 -0.75 4.63 4.32 3g5iA1 HIS 141 HB2 0.01 0.06 0.11 -0.04 3.26 3.41 3g5iA1 HIS 141 HB3 0.01 0.03 0.01 -0.04 3.20 3.20 3g5iA1 HIS 141 HD2 0.03 0.04 -0.04 -0.04 6.97 6.95 3g5iA1 HIS 141 HE1 0.01 -0.01 0.03 -0.04 7.75 7.73 3g5iA1 SER 142 H 0.09 0.11 -0.41 -0.55 8.46 7.70 3g5iA1 SER 142 HA 0.05 0.12 0.25 -0.75 4.49 4.16 3g5iA1 SER 142 HB2 0.03 0.01 0.05 -0.04 3.95 3.99 3g5iA1 SER 142 HB3 0.04 -0.04 0.02 -0.04 3.93 3.91 3g5iA1 LYS 143 H 0.04 0.30 -0.64 -0.55 8.42 7.57 3g5iA1 LYS 143 HA 0.01 0.13 0.61 -0.75 4.32 4.32 3g5iA1 LYS 143 HB2 0.01 0.07 -0.00 -0.04 1.87 1.90 3g5iA1 LYS 143 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 3g5iA1 LYS 143 HG2 0.01 -0.12 -0.19 -0.04 1.46 1.12 3g5iA1 LYS 143 HG3 0.00 0.00 -0.14 -0.04 1.46 1.29 3g5iA1 LYS 143 HD2 -0.00 0.10 -0.06 -0.04 1.69 1.69 3g5iA1 LYS 143 HD3 0.00 -0.10 -0.21 -0.04 1.68 1.33 3g5iA1 LYS 143 HE2 -0.00 0.05 -0.16 -0.04 2.99 2.84 3g5iA1 LYS 143 HE3 0.00 -0.18 -0.09 -0.04 2.99 2.68 3g5iA1 ILE 144 H 0.01 0.51 -0.32 -0.55 8.25 7.91 3g5iA1 ILE 144 HA -0.02 0.24 1.00 -0.75 4.18 4.65 3g5iA1 ILE 144 HB -0.06 0.11 0.17 -0.04 1.89 2.07 3g5iA1 ILE 144 HG12 -0.04 -0.03 -0.09 -0.04 1.49 1.29 3g5iA1 ILE 144 HG13 -0.02 0.11 -0.19 -0.04 1.21 1.07 3g5iA1 ILE 144 HG23 -0.07 -0.04 -0.13 -0.04 0.93 0.65 3g5iA1 ILE 144 HD13 -0.10 -0.05 -0.11 -0.04 0.88 0.58 3g5iA1 ALA 145 H -0.01 0.37 -0.06 -0.55 8.40 8.16 3g5iA1 ALA 145 HA 0.01 0.07 0.45 -0.75 4.34 4.12 3g5iA1 ALA 145 HB3 0.01 -0.01 -0.14 -0.04 1.41 1.23 3g5iA1 ARG 146 H -0.01 0.28 0.10 -0.55 8.46 8.27 3g5iA1 ARG 146 HA -0.04 0.20 0.38 -0.75 4.34 4.13 3g5iA1 ARG 146 HB2 -0.02 -0.00 -0.05 -0.04 1.90 1.79 3g5iA1 ARG 146 HB3 0.03 0.16 -0.02 -0.04 1.80 1.93 3g5iA1 ARG 146 HG2 0.06 -0.06 -0.27 -0.04 1.67 1.36 3g5iA1 ARG 146 HG3 0.05 -0.06 -0.35 -0.04 1.67 1.27 3g5iA1 ARG 146 HD2 0.24 0.01 -0.16 -0.04 3.22 3.27 3g5iA1 ARG 146 HD3 0.25 -0.06 -0.20 -0.04 3.22 3.17 3g5iA1 ILE 147 H -0.10 0.68 0.28 -0.55 8.25 8.57 3g5iA1 ILE 147 HA -0.08 0.26 1.02 -0.75 4.18 4.62 3g5iA1 ILE 147 HB -0.19 0.04 0.13 -0.04 1.89 1.83 3g5iA1 ILE 147 HG12 -0.11 -0.05 -0.07 -0.04 1.49 1.22 3g5iA1 ILE 147 HG13 -0.11 -0.01 -0.40 -0.04 1.21 0.66 3g5iA1 ILE 147 HG23 -0.15 -0.05 -0.16 -0.04 0.93 0.53 3g5iA1 ILE 147 HD13 -0.16 0.01 -0.08 -0.04 0.88 0.61 3g5iA1 VAL 148 H -0.07 0.94 0.43 -0.55 8.24 8.99 3g5iA1 VAL 148 HA -0.21 0.18 1.06 -0.75 4.13 4.41 3g5iA1 VAL 148 HB -0.03 -0.06 0.15 -0.04 2.12 2.13 3g5iA1 VAL 148 HG13 -0.16 0.01 -0.12 -0.04 0.97 0.66 3g5iA1 VAL 148 HG23 0.05 0.03 -0.15 -0.04 0.95 0.84 3g5iA1 ILE 149 H -0.20 0.79 0.43 -0.55 8.25 8.71 3g5iA1 ILE 149 HA -0.10 0.31 1.02 -0.75 4.18 4.66 3g5iA1 ILE 149 HB -0.10 0.08 -0.03 -0.04 1.89 1.80 3g5iA1 ILE 149 HG12 -0.20 0.15 -0.00 -0.04 1.49 1.39 3g5iA1 ILE 149 HG13 -0.09 -0.15 -0.24 -0.04 1.21 0.69 3g5iA1 ILE 149 HG23 -0.24 0.01 -0.19 -0.04 0.93 0.47 3g5iA1 ILE 149 HD13 -0.06 -0.02 -0.20 -0.04 0.88 0.55 3g5iA1 MET 150 H -0.05 0.45 0.29 -0.55 8.47 8.61 3g5iA1 MET 150 HA -0.05 0.30 0.82 -0.75 4.52 4.84 3g5iA1 MET 150 HB2 -0.01 0.03 0.10 -0.04 2.15 2.24 3g5iA1 MET 150 HB3 -0.00 -0.04 0.21 -0.04 2.03 2.16 3g5iA1 MET 150 HG2 0.00 0.22 0.04 -0.04 2.63 2.86 3g5iA1 MET 150 HG3 0.06 -0.17 -0.32 -0.04 2.56 2.09 3g5iA1 MET 150 HE3 -0.05 0.02 -0.10 -0.04 2.10 1.92 3g5iA1 GLY 151 H -0.04 0.54 -0.03 -0.55 8.43 8.36 3g5iA1 GLY 151 HA2 -0.02 -0.13 0.18 -0.51 4.01 3.53 3g5iA1 GLY 151 HA3 -0.00 0.11 0.52 -0.51 4.01 4.13 3g5iA1 GLY 152 H 0.01 -0.08 0.11 -0.55 8.43 7.92 3g5iA1 GLY 152 HA2 0.01 0.02 0.41 -0.51 4.01 3.94 3g5iA1 GLY 152 HA3 -0.01 0.23 0.38 -0.51 4.01 4.11 3g5iA1 ALA 153 H -0.02 0.39 0.21 -0.55 8.40 8.43 3g5iA1 ALA 153 HA -0.03 -0.19 0.60 -0.75 4.34 3.97 3g5iA1 ALA 153 HB3 0.03 0.05 -0.16 -0.04 1.41 1.28 3g5iA1 MET 154 H -0.03 0.02 0.14 -0.55 8.47 8.05 3g5iA1 MET 154 HA -0.04 0.17 0.73 -0.75 4.52 4.62 3g5iA1 MET 154 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.16 3g5iA1 MET 154 HB3 -0.05 -0.04 0.16 -0.04 2.03 2.05 3g5iA1 MET 154 HG2 -0.09 0.02 -0.07 -0.04 2.63 2.45 3g5iA1 MET 154 HG3 -0.04 0.01 0.15 -0.04 2.56 2.64 3g5iA1 MET 154 HE3 -0.21 0.01 -0.01 -0.04 2.10 1.85 3g5iA1 GLY 155 H 0.01 -0.12 -0.11 -0.55 8.43 7.67 3g5iA1 GLY 155 HA2 0.02 0.22 0.77 -0.51 4.01 4.51 3g5iA1 GLY 155 HA3 0.04 -0.03 0.35 -0.51 4.01 3.86 3g5iA1 LEU 156 H 0.10 0.07 0.10 -0.55 8.37 8.09 3g5iA1 LEU 156 HA 0.08 0.13 0.20 -0.75 4.35 4.01 3g5iA1 LEU 156 HB2 0.16 -0.05 0.08 -0.04 1.64 1.79 3g5iA1 LEU 156 HB3 0.10 0.15 0.07 -0.04 1.64 1.92 3g5iA1 LEU 156 HG 0.04 -0.11 0.08 -0.04 1.64 1.62 3g5iA1 LEU 156 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 3g5iA1 LEU 156 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 3g5iA1 GLY 157 H 0.12 0.61 0.08 -0.55 8.43 8.69 3g5iA1 GLY 157 HA2 0.16 -0.03 0.24 -0.51 4.01 3.87 3g5iA1 GLY 157 HA3 0.15 -0.07 -0.20 -0.51 4.01 3.39 3g5iA1 ASN 158 H 0.24 -0.09 0.08 -0.55 8.53 8.21 3g5iA1 ASN 158 HA 0.65 0.32 0.88 -0.75 4.76 5.86 3g5iA1 ASN 158 HB2 -0.02 0.06 0.14 -0.04 2.88 3.03 3g5iA1 ASN 158 HB3 0.17 0.05 -0.02 -0.04 2.79 2.95 3g5iA1 ASN 158 HD21 -0.11 -0.11 0.02 -0.04 7.03 6.79 3g5iA1 ASN 158 HD22 -0.07 0.12 0.01 -0.04 7.74 7.76 3g5iA1 TRP 159 H 0.33 0.37 0.13 -0.55 7.97 8.25 3g5iA1 TRP 159 HA 0.10 0.25 1.00 -0.75 4.62 5.21 3g5iA1 TRP 159 HB2 0.17 -0.24 -0.07 -0.04 3.23 3.04 3g5iA1 TRP 159 HB3 -0.08 0.02 -0.08 -0.04 3.23 3.05 3g5iA1 TRP 159 HD1 -0.99 0.01 -0.20 -0.04 7.22 6.00 3g5iA1 TRP 159 HE1 0.07 0.03 -0.09 -0.04 10.20 10.17 3g5iA1 TRP 159 HE3 0.13 0.04 -0.01 -0.04 7.59 7.70 3g5iA1 TRP 159 HZ2 0.21 0.02 -0.04 -0.04 7.44 7.59 3g5iA1 TRP 159 HZ3 -0.00 -0.02 0.02 -0.04 7.13 7.09 3g5iA1 TRP 159 HH2 0.10 -0.04 0.05 -0.04 7.19 7.26 3g5iA1 THR 160 H 0.10 0.18 0.15 -0.55 8.28 8.16 3g5iA1 THR 160 HA -0.14 0.27 0.58 -0.75 4.39 4.35 3g5iA1 THR 160 HB -0.02 0.11 0.15 -0.04 4.32 4.52 3g5iA1 THR 160 HG23 -0.39 0.02 -0.11 -0.04 1.22 0.70 3g5iA1 PRO 161 HA 0.01 0.14 0.47 -0.51 4.44 4.54 3g5iA1 PRO 161 HB2 -0.00 0.02 0.09 -0.04 2.28 2.35 3g5iA1 PRO 161 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 3g5iA1 PRO 161 HG2 -0.05 0.06 0.09 -0.04 2.03 2.08 3g5iA1 PRO 161 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 3g5iA1 PRO 161 HD2 -0.01 0.12 0.21 -0.04 3.68 3.96 3g5iA1 PRO 161 HD3 -0.06 0.18 0.11 -0.04 3.65 3.83 3g5iA1 ALA 162 H 0.06 0.05 -0.38 -0.55 8.40 7.58 3g5iA1 ALA 162 HA 0.06 0.21 0.47 -0.75 4.34 4.33 3g5iA1 ALA 162 HB3 0.07 0.02 -0.02 -0.04 1.41 1.44 3g5iA1 ALA 163 H 0.10 0.13 -0.15 -0.55 8.40 7.94 3g5iA1 ALA 163 HA 0.11 0.27 1.15 -0.75 4.34 5.11 3g5iA1 ALA 163 HB3 0.21 0.02 -0.27 -0.04 1.41 1.34 3g5iA1 GLU 164 H 0.10 0.22 0.20 -0.55 8.60 8.57 3g5iA1 GLU 164 HA 0.19 -0.04 0.78 -0.75 4.29 4.46 3g5iA1 GLU 164 HB2 0.05 0.19 -0.05 -0.04 2.09 2.24 3g5iA1 GLU 164 HB3 0.05 -0.17 0.17 -0.04 1.99 2.00 3g5iA1 GLU 164 HG2 0.03 0.02 0.11 -0.04 2.34 2.46 3g5iA1 GLU 164 HG3 -0.03 0.22 0.03 -0.04 2.34 2.51 3g5iA1 PHE 165 H 0.24 0.20 0.13 -0.55 8.34 8.36 3g5iA1 PHE 165 HA -0.18 0.13 0.20 -0.75 4.62 4.01 3g5iA1 PHE 165 HB2 -0.19 0.11 0.06 -0.04 3.15 3.09 3g5iA1 PHE 165 HB3 -0.16 -0.05 0.12 -0.04 3.06 2.92 3g5iA1 PHE 165 HD2 -1.47 -0.00 -0.13 -0.04 7.28 5.63 3g5iA1 PHE 165 HE2 -0.56 -0.02 -0.26 -0.04 7.38 6.49 3g5iA1 PHE 165 HZ -0.24 0.20 -0.26 -0.04 7.32 6.98 3g5iA1 ASN 166 H 0.11 0.11 -0.05 -0.55 8.53 8.16 3g5iA1 ASN 166 HA -0.19 0.06 0.33 -0.75 4.76 4.22 3g5iA1 ASN 166 HB2 0.00 -0.13 0.04 -0.04 2.88 2.74 3g5iA1 ASN 166 HB3 -0.03 0.13 -0.28 -0.04 2.79 2.57 3g5iA1 ASN 166 HD21 0.02 0.17 -0.09 -0.04 7.03 7.08 3g5iA1 ASN 166 HD22 -0.01 0.64 -0.05 -0.04 7.74 8.28 3g5iA1 ILE 167 H -0.01 -0.01 -0.32 -0.55 8.25 7.36 3g5iA1 ILE 167 HA -0.03 0.07 0.42 -0.75 4.18 3.89 3g5iA1 ILE 167 HB 0.04 0.08 0.13 -0.04 1.89 2.10 3g5iA1 ILE 167 HG12 0.02 -0.27 0.01 -0.04 1.49 1.21 3g5iA1 ILE 167 HG13 0.03 0.04 -0.07 -0.04 1.21 1.17 3g5iA1 ILE 167 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 3g5iA1 ILE 167 HD13 0.07 0.03 -0.18 -0.04 0.88 0.76 3g5iA1 TYR 168 H 0.06 0.44 -0.08 -0.55 8.29 8.15 3g5iA1 TYR 168 HA -0.03 0.02 0.22 -0.75 4.56 4.01 3g5iA1 TYR 168 HB2 0.07 -0.05 -0.10 -0.04 3.06 2.95 3g5iA1 TYR 168 HB3 -0.17 0.02 0.00 -0.04 2.98 2.78 3g5iA1 TYR 168 HD2 -0.01 0.13 -0.17 -0.04 7.15 7.06 3g5iA1 TYR 168 HE2 0.20 0.00 -0.09 -0.04 6.85 6.92 3g5iA1 VAL 169 H -0.36 0.43 -0.29 -0.55 8.24 7.48 3g5iA1 VAL 169 HA -0.30 0.06 0.34 -0.75 4.13 3.48 3g5iA1 VAL 169 HB -0.43 0.04 0.15 -0.04 2.12 1.83 3g5iA1 VAL 169 HG13 -0.21 -0.03 0.07 -0.04 0.97 0.75 3g5iA1 VAL 169 HG23 -1.20 0.03 0.03 -0.04 0.95 -0.24 3g5iA1 ASP 170 H -0.18 0.31 -0.47 -0.55 8.40 7.52 3g5iA1 ASP 170 HA -0.13 0.15 0.72 -0.75 4.63 4.61 3g5iA1 ASP 170 HB2 -0.11 0.14 -0.22 -0.04 2.71 2.48 3g5iA1 ASP 170 HB3 -0.09 -0.14 0.20 -0.04 2.70 2.63 3g5iA1 PRO 171 HA -0.04 0.09 0.41 -0.51 4.44 4.39 3g5iA1 PRO 171 HB2 -0.06 -0.00 0.00 -0.04 2.28 2.18 3g5iA1 PRO 171 HB3 -0.04 0.08 0.08 -0.04 2.02 2.10 3g5iA1 PRO 171 HG2 -0.18 0.05 0.03 -0.04 2.03 1.89 3g5iA1 PRO 171 HG3 -0.18 0.09 0.01 -0.04 2.03 1.91 3g5iA1 PRO 171 HD2 -0.13 -0.01 0.11 -0.04 3.68 3.61 3g5iA1 PRO 171 HD3 -0.22 0.39 -0.27 -0.04 3.65 3.51 3g5iA1 GLU 172 H -0.06 0.15 -0.14 -0.55 8.60 8.01 3g5iA1 GLU 172 HA -0.01 0.12 0.38 -0.75 4.29 4.03 3g5iA1 GLU 172 HB2 -0.04 -0.12 0.08 -0.04 2.09 1.97 3g5iA1 GLU 172 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.99 3g5iA1 GLU 172 HG2 -0.02 0.08 -0.00 -0.04 2.34 2.35 3g5iA1 GLU 172 HG3 -0.02 0.03 0.00 -0.04 2.34 2.31 3g5iA1 ALA 173 H -0.04 0.01 -0.21 -0.55 8.40 7.62 3g5iA1 ALA 173 HA -0.02 0.11 0.43 -0.75 4.34 4.10 3g5iA1 ALA 173 HB3 -0.04 0.03 -0.17 -0.04 1.41 1.18 3g5iA1 ALA 174 H -0.01 0.40 -0.19 -0.55 8.40 8.05 3g5iA1 ALA 174 HA 0.00 0.04 0.38 -0.75 4.34 4.01 3g5iA1 ALA 174 HB3 0.09 0.02 0.05 -0.04 1.41 1.53 3g5iA1 GLU 175 H 0.04 0.64 -0.04 -0.55 8.60 8.69 3g5iA1 GLU 175 HA 0.11 -0.02 0.52 -0.75 4.29 4.13 3g5iA1 GLU 175 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 3g5iA1 GLU 175 HB3 0.02 0.07 0.17 -0.04 1.99 2.21 3g5iA1 GLU 175 HG2 0.04 -0.02 0.01 -0.04 2.34 2.32 3g5iA1 GLU 175 HG3 0.05 0.05 -0.15 -0.04 2.34 2.25 3g5iA1 ILE 176 H 0.02 0.53 -0.21 -0.55 8.25 8.04 3g5iA1 ILE 176 HA 0.03 0.05 0.33 -0.75 4.18 3.84 3g5iA1 ILE 176 HB -0.00 0.01 0.17 -0.04 1.89 2.03 3g5iA1 ILE 176 HG12 0.02 0.03 -0.01 -0.04 1.49 1.48 3g5iA1 ILE 176 HG13 0.02 0.00 0.01 -0.04 1.21 1.19 3g5iA1 ILE 176 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 3g5iA1 ILE 176 HD13 -0.00 -0.04 -0.14 -0.04 0.88 0.65 3g5iA1 VAL 177 H -0.03 0.43 -0.12 -0.55 8.24 7.97 3g5iA1 VAL 177 HA -0.10 0.05 0.43 -0.75 4.13 3.76 3g5iA1 VAL 177 HB -0.22 0.07 0.15 -0.04 2.12 2.07 3g5iA1 VAL 177 HG13 -0.37 0.00 -0.21 -0.04 0.97 0.36 3g5iA1 VAL 177 HG23 -0.11 0.02 -0.04 -0.04 0.95 0.79 3g5iA1 PHE 178 H 0.09 0.48 -0.07 -0.55 8.34 8.30 3g5iA1 PHE 178 HA -0.09 0.10 0.47 -0.75 4.62 4.35 3g5iA1 PHE 178 HB2 -0.11 -0.03 0.10 -0.04 3.15 3.07 3g5iA1 PHE 178 HB3 -0.18 0.07 0.01 -0.04 3.06 2.93 3g5iA1 PHE 178 HD2 -0.15 0.11 -0.11 -0.04 7.28 7.09 3g5iA1 PHE 178 HE2 -0.14 -0.06 -0.16 -0.04 7.38 6.97 3g5iA1 PHE 178 HZ -0.14 -0.05 -0.18 -0.04 7.32 6.91 3g5iA1 GLN 179 H 0.09 0.54 -0.25 -0.55 8.47 8.31 3g5iA1 GLN 179 HA 0.13 0.11 0.82 -0.75 4.36 4.66 3g5iA1 GLN 179 HB2 0.08 0.09 0.06 -0.04 2.15 2.34 3g5iA1 GLN 179 HB3 0.09 -0.06 0.14 -0.04 2.02 2.15 3g5iA1 GLN 179 HG2 0.15 -0.02 0.01 -0.04 2.40 2.50 3g5iA1 GLN 179 HG3 0.10 0.03 0.04 -0.04 2.39 2.52 3g5iA1 GLN 179 HE21 0.09 -0.04 0.01 -0.04 6.97 6.98 3g5iA1 GLN 179 HE22 0.13 0.04 0.04 -0.04 7.69 7.86 3g5iA1 SER 180 H 0.02 0.37 -0.44 -0.55 8.46 7.86 3g5iA1 SER 180 HA 0.07 0.03 0.15 -0.75 4.49 3.98 3g5iA1 SER 180 HB2 -0.05 -0.08 0.10 -0.04 3.95 3.88 3g5iA1 SER 180 HB3 -0.03 0.19 0.19 -0.04 3.93 4.25 3g5iA1 GLY 181 H 0.05 0.16 -0.33 -0.55 8.43 7.75 3g5iA1 GLY 181 HA2 0.06 -0.01 0.26 -0.51 4.01 3.80 3g5iA1 GLY 181 HA3 0.07 0.12 0.68 -0.51 4.01 4.36 3g5iA1 ILE 182 H -0.03 0.03 -0.31 -0.55 8.25 7.39 3g5iA1 ILE 182 HA -0.02 0.23 0.71 -0.75 4.18 4.34 3g5iA1 ILE 182 HB -0.13 -0.10 0.02 -0.04 1.89 1.64 3g5iA1 ILE 182 HG12 -0.08 0.21 -0.01 -0.04 1.49 1.57 3g5iA1 ILE 182 HG13 -0.08 -0.04 -0.19 -0.04 1.21 0.87 3g5iA1 ILE 182 HG23 -0.08 0.05 -0.25 -0.04 0.93 0.61 3g5iA1 ILE 182 HD13 -0.45 -0.04 -0.02 -0.04 0.88 0.33 3g5iA1 PRO 183 HA -0.02 0.03 0.31 -0.51 4.44 4.26 3g5iA1 PRO 183 HB2 -0.00 -0.03 0.13 -0.04 2.28 2.34 3g5iA1 PRO 183 HB3 0.01 -0.03 0.04 -0.04 2.02 1.99 3g5iA1 PRO 183 HG2 0.02 0.13 0.15 -0.04 2.03 2.29 3g5iA1 PRO 183 HG3 0.02 -0.00 0.09 -0.04 2.03 2.09 3g5iA1 PRO 183 HD2 -0.01 0.22 0.14 -0.04 3.68 3.99 3g5iA1 PRO 183 HD3 0.00 0.20 0.29 -0.04 3.65 4.10 3g5iA1 VAL 184 H -0.06 0.29 0.31 -0.55 8.24 8.24 3g5iA1 VAL 184 HA -0.20 0.25 1.12 -0.75 4.13 4.54 3g5iA1 VAL 184 HB -0.18 0.01 0.23 -0.04 2.12 2.14 3g5iA1 VAL 184 HG13 -0.62 -0.05 -0.13 -0.04 0.97 0.12 3g5iA1 VAL 184 HG23 -0.35 0.03 -0.04 -0.04 0.95 0.55 3g5iA1 VAL 185 H -0.25 0.78 0.44 -0.55 8.24 8.66 3g5iA1 VAL 185 HA -0.34 0.21 1.12 -0.75 4.13 4.37 3g5iA1 VAL 185 HB -0.53 -0.05 0.12 -0.04 2.12 1.63 3g5iA1 VAL 185 HG13 -1.50 -0.01 -0.14 -0.04 0.97 -0.72 3g5iA1 VAL 185 HG23 -0.44 0.02 -0.18 -0.04 0.95 0.31 3g5iA1 MET 186 H -0.29 0.78 0.37 -0.55 8.47 8.79 3g5iA1 MET 186 HA -0.16 0.16 0.93 -0.75 4.52 4.69 3g5iA1 MET 186 HB2 0.06 0.03 -0.17 -0.04 2.15 2.03 3g5iA1 MET 186 HB3 -0.05 0.00 0.12 -0.04 2.03 2.07 3g5iA1 MET 186 HG2 -0.04 -0.17 -0.29 -0.04 2.63 2.09 3g5iA1 MET 186 HG3 0.03 0.13 -0.16 -0.04 2.56 2.52 3g5iA1 MET 186 HE3 -0.05 -0.01 -0.15 -0.04 2.10 1.84 3g5iA1 ALA 187 H -0.16 0.82 0.31 -0.55 8.40 8.83 3g5iA1 ALA 187 HA -0.15 0.09 0.95 -0.75 4.34 4.49 3g5iA1 ALA 187 HB3 -0.13 0.02 0.11 -0.04 1.41 1.37 3g5iA1 GLY 188 H -0.07 0.21 0.00 -0.55 8.43 8.03 3g5iA1 GLY 188 HA2 -0.05 0.16 0.45 -0.51 4.01 4.07 3g5iA1 GLY 188 HA3 -0.05 -0.03 0.14 -0.51 4.01 3.57 3g5iA1 LEU 189 H -0.08 0.59 0.31 -0.55 8.37 8.64 3g5iA1 LEU 189 HA -0.27 0.00 0.35 -0.75 4.35 3.68 3g5iA1 LEU 189 HB2 -0.11 0.01 0.11 -0.04 1.64 1.61 3g5iA1 LEU 189 HB3 -0.63 0.09 0.03 -0.04 1.64 1.08 3g5iA1 LEU 189 HG -0.10 0.11 0.10 -0.04 1.64 1.71 3g5iA1 LEU 189 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 3g5iA1 LEU 189 HD23 -0.27 -0.01 -0.04 -0.04 0.89 0.53 3g5iA1 ASP 190 H -0.05 -0.04 -0.22 -0.55 8.40 7.54 3g5iA1 ASP 190 HA 0.02 0.10 0.44 -0.75 4.63 4.44 3g5iA1 ASP 190 HB2 -0.02 0.18 0.08 -0.04 2.71 2.91 3g5iA1 ASP 190 HB3 -0.01 0.13 0.10 -0.04 2.70 2.88 3g5iA1 VAL 191 H -0.03 0.17 -0.29 -0.55 8.24 7.55 3g5iA1 VAL 191 HA 0.01 0.21 0.61 -0.75 4.13 4.21 3g5iA1 VAL 191 HB 0.04 0.00 -0.42 -0.04 2.12 1.71 3g5iA1 VAL 191 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 3g5iA1 VAL 191 HG23 0.18 -0.02 -0.31 -0.04 0.95 0.76 3g5iA1 THR 192 H -0.06 0.47 -0.02 -0.55 8.28 8.12 3g5iA1 THR 192 HA -0.14 0.11 0.11 -0.75 4.39 3.73 3g5iA1 THR 192 HB -0.13 -0.05 -0.14 -0.04 4.32 3.96 3g5iA1 THR 192 HG23 0.01 0.05 -0.09 -0.04 1.22 1.15 3g5iA1 HIS 193 H -0.09 0.43 -0.18 -0.55 8.41 8.03 3g5iA1 HIS 193 HA -0.40 0.04 0.53 -0.75 4.63 4.05 3g5iA1 HIS 193 HB2 0.05 0.23 0.02 -0.04 3.26 3.53 3g5iA1 HIS 193 HB3 0.12 0.01 0.02 -0.04 3.20 3.31 3g5iA1 HIS 193 HD2 -0.25 -0.02 -0.14 -0.04 6.97 6.52 3g5iA1 HIS 193 HE1 0.09 0.03 -0.09 -0.04 7.75 7.74 3g5iA1 LYS 194 H -0.02 0.41 -0.54 -0.55 8.42 7.71 3g5iA1 LYS 194 HA 0.00 0.11 0.81 -0.75 4.32 4.50 3g5iA1 LYS 194 HB2 -0.04 0.12 0.11 -0.04 1.87 2.02 3g5iA1 LYS 194 HB3 -0.02 -0.08 0.15 -0.04 1.79 1.79 3g5iA1 LYS 194 HG2 0.05 -0.04 0.04 -0.04 1.46 1.47 3g5iA1 LYS 194 HG3 0.04 0.17 0.04 -0.04 1.46 1.67 3g5iA1 LYS 194 HD2 0.02 -0.01 0.14 -0.04 1.69 1.79 3g5iA1 LYS 194 HD3 0.01 -0.09 0.15 -0.04 1.68 1.71 3g5iA1 LYS 194 HE2 0.03 -0.01 0.14 -0.04 2.99 3.10 3g5iA1 LYS 194 HE3 0.04 -0.07 0.08 -0.04 2.99 3.00 3g5iA1 ALA 195 H -0.16 0.30 -0.26 -0.55 8.40 7.73 3g5iA1 ALA 195 HA -0.21 0.07 0.51 -0.75 4.34 3.96 3g5iA1 ALA 195 HB3 -0.60 0.00 0.09 -0.04 1.41 0.87 3g5iA1 GLN 196 H -0.05 0.37 -0.50 -0.55 8.47 7.75 3g5iA1 GLN 196 HA -0.09 0.16 0.07 -0.75 4.36 3.74 3g5iA1 GLN 196 HB2 0.10 -0.03 -0.11 -0.04 2.15 2.07 3g5iA1 GLN 196 HB3 0.12 -0.10 -0.47 -0.04 2.02 1.52 3g5iA1 GLN 196 HG2 -0.30 0.11 -0.25 -0.04 2.40 1.92 3g5iA1 GLN 196 HG3 -0.17 0.08 -0.31 -0.04 2.39 1.95 3g5iA1 GLN 196 HE21 0.21 -0.09 0.11 -0.04 6.97 7.15 3g5iA1 GLN 196 HE22 -0.06 0.54 0.16 -0.04 7.69 8.30 3g5iA1 ILE 197 H 0.04 0.70 0.01 -0.55 8.25 8.45 3g5iA1 ILE 197 HA 0.05 0.05 0.71 -0.75 4.18 4.23 3g5iA1 ILE 197 HB 0.11 0.07 0.15 -0.04 1.89 2.17 3g5iA1 ILE 197 HG12 0.17 0.10 -0.07 -0.04 1.49 1.64 3g5iA1 ILE 197 HG13 0.28 -0.02 -0.07 -0.04 1.21 1.36 3g5iA1 ILE 197 HG23 0.13 0.00 -0.15 -0.04 0.93 0.88 3g5iA1 ILE 197 HD13 0.25 0.01 -0.22 -0.04 0.88 0.88 3g5iA1 HIS 198 H 0.02 0.11 0.07 -0.55 8.41 8.06 3g5iA1 HIS 198 HA 0.00 0.19 0.51 -0.75 4.63 4.58 3g5iA1 HIS 198 HB2 -0.03 -0.13 0.06 -0.04 3.26 3.12 3g5iA1 HIS 198 HB3 -0.01 -0.01 0.10 -0.04 3.20 3.23 3g5iA1 HIS 198 HD2 0.00 -0.07 -0.60 -0.04 6.97 6.25 3g5iA1 HIS 198 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 3g5iA1 VAL 199 H 0.05 0.26 0.16 -0.55 8.24 8.16 3g5iA1 VAL 199 HA 0.03 0.14 0.37 -0.75 4.13 3.92 3g5iA1 VAL 199 HB 0.01 0.05 0.05 -0.04 2.12 2.19 3g5iA1 VAL 199 HG13 0.01 0.04 0.09 -0.04 0.97 1.07 3g5iA1 VAL 199 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 3g5iA1 GLU 200 H 0.04 0.08 -0.17 -0.55 8.60 8.01 3g5iA1 GLU 200 HA -0.02 0.13 0.45 -0.75 4.29 4.10 3g5iA1 GLU 200 HB2 0.01 -0.05 0.02 -0.04 2.09 2.02 3g5iA1 GLU 200 HB3 -0.03 0.07 -0.03 -0.04 1.99 1.96 3g5iA1 GLU 200 HG2 0.01 0.06 0.00 -0.04 2.34 2.37 3g5iA1 GLU 200 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 3g5iA1 ASP 201 H -0.06 0.05 -0.27 -0.55 8.40 7.58 3g5iA1 ASP 201 HA -0.35 0.09 0.46 -0.75 4.63 4.08 3g5iA1 ASP 201 HB2 -0.19 0.12 0.07 -0.04 2.71 2.68 3g5iA1 ASP 201 HB3 -0.50 0.06 0.03 -0.04 2.70 2.26 3g5iA1 THR 202 H -0.11 0.40 -0.24 -0.55 8.28 7.78 3g5iA1 THR 202 HA -0.01 0.04 0.39 -0.75 4.39 4.05 3g5iA1 THR 202 HB 0.02 0.10 0.06 -0.04 4.32 4.46 3g5iA1 THR 202 HG23 0.11 -0.01 -0.04 -0.04 1.22 1.25 3g5iA1 GLU 203 H -0.07 0.36 -0.28 -0.55 8.60 8.07 3g5iA1 GLU 203 HA 0.00 0.04 0.48 -0.75 4.29 4.07 3g5iA1 GLU 203 HB2 -0.04 0.09 0.18 -0.04 2.09 2.27 3g5iA1 GLU 203 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.91 3g5iA1 GLU 203 HG2 -0.00 0.20 0.03 -0.04 2.34 2.52 3g5iA1 GLU 203 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.23 3g5iA1 ARG 204 H -0.17 0.41 -0.21 -0.55 8.46 7.94 3g5iA1 ARG 204 HA -0.04 0.03 0.42 -0.75 4.34 4.00 3g5iA1 ARG 204 HB2 -0.14 -0.03 0.09 -0.04 1.90 1.78 3g5iA1 ARG 204 HB3 -0.39 0.16 0.18 -0.04 1.80 1.71 3g5iA1 ARG 204 HG2 0.01 0.03 -0.25 -0.04 1.67 1.42 3g5iA1 ARG 204 HG3 -0.03 -0.02 -0.03 -0.04 1.67 1.56 3g5iA1 ARG 204 HD2 -0.08 -0.06 -0.05 -0.04 3.22 2.99 3g5iA1 ARG 204 HD3 -0.14 0.00 -0.05 -0.04 3.22 2.99 3g5iA1 PHE 205 H -0.30 0.46 -0.12 -0.55 8.34 7.83 3g5iA1 PHE 205 HA 0.01 0.03 0.33 -0.75 4.62 4.24 3g5iA1 PHE 205 HB2 0.02 0.06 0.12 -0.04 3.15 3.31 3g5iA1 PHE 205 HB3 0.02 -0.02 0.03 -0.04 3.06 3.05 3g5iA1 PHE 205 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.16 3g5iA1 PHE 205 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 3g5iA1 PHE 205 HZ -0.10 -0.04 -0.02 -0.04 7.32 7.12 3g5iA1 ARG 206 H 0.12 0.49 -0.24 -0.55 8.46 8.28 3g5iA1 ARG 206 HA 0.09 -0.00 0.25 -0.75 4.34 3.92 3g5iA1 ARG 206 HB2 0.08 0.03 0.12 -0.04 1.90 2.09 3g5iA1 ARG 206 HB3 0.05 0.10 0.13 -0.04 1.80 2.03 3g5iA1 ARG 206 HG2 0.04 0.00 -0.12 -0.04 1.67 1.55 3g5iA1 ARG 206 HG3 0.05 -0.04 0.04 -0.04 1.67 1.68 3g5iA1 ARG 206 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 3g5iA1 ARG 206 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.13 3g5iA1 ALA 207 H 0.05 0.44 -0.34 -0.55 8.40 8.00 3g5iA1 ALA 207 HA 0.03 0.02 0.54 -0.75 4.34 4.18 3g5iA1 ALA 207 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 3g5iA1 ILE 208 H 0.08 0.42 -0.42 -0.55 8.25 7.78 3g5iA1 ILE 208 HA 0.05 0.03 0.37 -0.75 4.18 3.88 3g5iA1 ILE 208 HB 0.09 0.05 0.08 -0.04 1.89 2.07 3g5iA1 ILE 208 HG12 0.09 -0.04 -0.02 -0.04 1.49 1.47 3g5iA1 ILE 208 HG13 0.12 0.23 0.05 -0.04 1.21 1.58 3g5iA1 ILE 208 HG23 0.07 -0.03 -0.18 -0.04 0.93 0.76 3g5iA1 ILE 208 HD13 0.17 -0.03 0.02 -0.04 0.88 0.99 3g5iA1 GLY 209 H 0.05 0.20 -0.25 -0.55 8.43 7.88 3g5iA1 GLY 209 HA2 0.03 0.02 0.22 -0.51 4.01 3.77 3g5iA1 GLY 209 HA3 0.03 0.08 0.13 -0.51 4.01 3.74 3g5iA1 ASN 210 H 0.05 0.04 -0.02 -0.55 8.53 8.06 3g5iA1 ASN 210 HA 0.03 0.24 0.43 -0.75 4.76 4.71 3g5iA1 ASN 210 HB2 0.06 0.19 0.19 -0.04 2.88 3.29 3g5iA1 ASN 210 HB3 0.05 0.08 0.01 -0.04 2.79 2.89 3g5iA1 ASN 210 HD21 0.14 0.30 -0.14 -0.04 7.03 7.28 3g5iA1 ASN 210 HD22 0.08 0.07 -0.27 -0.04 7.74 7.59 3g5iA1 PRO 211 HA 0.00 0.06 0.45 -0.51 4.44 4.43 3g5iA1 PRO 211 HB2 -0.01 0.10 0.07 -0.04 2.28 2.39 3g5iA1 PRO 211 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 3g5iA1 PRO 211 HG2 0.01 0.11 0.11 -0.04 2.03 2.22 3g5iA1 PRO 211 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 3g5iA1 PRO 211 HD2 0.03 0.26 0.26 -0.04 3.68 4.20 3g5iA1 PRO 211 HD3 0.02 0.17 0.23 -0.04 3.65 4.03 3g5iA1 VAL 212 H -0.01 0.23 -0.20 -0.55 8.24 7.71 3g5iA1 VAL 212 HA -0.13 0.10 0.40 -0.75 4.13 3.75 3g5iA1 VAL 212 HB -0.17 0.04 0.05 -0.04 2.12 2.00 3g5iA1 VAL 212 HG13 -0.64 0.01 -0.11 -0.04 0.97 0.19 3g5iA1 VAL 212 HG23 -0.38 0.04 -0.01 -0.04 0.95 0.56 3g5iA1 SER 213 H 0.02 0.14 -0.18 -0.55 8.46 7.90 3g5iA1 SER 213 HA -0.01 0.02 0.35 -0.75 4.49 4.10 3g5iA1 SER 213 HB2 0.09 0.22 0.07 -0.04 3.95 4.29 3g5iA1 SER 213 HB3 0.07 0.06 0.03 -0.04 3.93 4.05 3g5iA1 THR 214 H 0.02 0.44 -0.29 -0.55 8.28 7.90 3g5iA1 THR 214 HA 0.04 0.03 0.52 -0.75 4.39 4.23 3g5iA1 THR 214 HB 0.01 0.16 0.13 -0.04 4.32 4.58 3g5iA1 THR 214 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 3g5iA1 ILE 215 H -0.02 0.50 -0.12 -0.55 8.25 8.06 3g5iA1 ILE 215 HA -0.01 -0.02 0.39 -0.75 4.18 3.78 3g5iA1 ILE 215 HB -0.07 0.13 0.19 -0.04 1.89 2.10 3g5iA1 ILE 215 HG12 -0.04 0.33 0.13 -0.04 1.49 1.87 3g5iA1 ILE 215 HG13 -0.06 -0.01 0.01 -0.04 1.21 1.11 3g5iA1 ILE 215 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.63 3g5iA1 ILE 215 HD13 -0.03 -0.02 0.00 -0.04 0.88 0.79 3g5iA1 VAL 216 H -0.03 0.66 -0.08 -0.55 8.24 8.24 3g5iA1 VAL 216 HA 0.00 -0.02 0.45 -0.75 4.13 3.81 3g5iA1 VAL 216 HB -0.06 0.10 0.09 -0.04 2.12 2.21 3g5iA1 VAL 216 HG13 -0.14 -0.02 -0.17 -0.04 0.97 0.60 3g5iA1 VAL 216 HG23 -0.10 0.03 -0.02 -0.04 0.95 0.82 3g5iA1 ALA 217 H 0.07 0.60 -0.28 -0.55 8.40 8.25 3g5iA1 ALA 217 HA 0.19 -0.04 0.48 -0.75 4.34 4.22 3g5iA1 ALA 217 HB3 0.13 0.03 0.10 -0.04 1.41 1.62 3g5iA1 GLU 218 H 0.06 0.62 -0.02 -0.55 8.60 8.72 3g5iA1 GLU 218 HA 0.08 -0.01 0.50 -0.75 4.29 4.10 3g5iA1 GLU 218 HB2 0.03 0.11 0.14 -0.04 2.09 2.33 3g5iA1 GLU 218 HB3 0.04 -0.06 -0.03 -0.04 1.99 1.89 3g5iA1 GLU 218 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 3g5iA1 GLU 218 HG3 0.04 0.06 0.04 -0.04 2.34 2.44 3g5iA1 LEU 219 H 0.06 0.65 -0.18 -0.55 8.37 8.35 3g5iA1 LEU 219 HA 0.12 0.10 0.60 -0.75 4.35 4.42 3g5iA1 LEU 219 HB2 0.09 0.19 0.19 -0.04 1.64 2.08 3g5iA1 LEU 219 HB3 0.17 -0.15 -0.01 -0.04 1.64 1.61 3g5iA1 LEU 219 HG -0.02 0.21 0.00 -0.04 1.64 1.80 3g5iA1 LEU 219 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.79 3g5iA1 LEU 219 HD23 -0.18 -0.01 -0.03 -0.04 0.89 0.63 3g5iA1 LEU 220 H 0.16 0.50 -0.12 -0.55 8.37 8.37 3g5iA1 LEU 220 HA 0.37 -0.01 0.47 -0.75 4.35 4.42 3g5iA1 LEU 220 HB2 0.20 0.10 0.13 -0.04 1.64 2.03 3g5iA1 LEU 220 HB3 0.21 -0.06 0.01 -0.04 1.64 1.76 3g5iA1 LEU 220 HG 0.22 0.08 0.05 -0.04 1.64 1.95 3g5iA1 LEU 220 HD13 0.29 -0.02 -0.08 -0.04 0.93 1.08 3g5iA1 LEU 220 HD23 0.27 -0.03 -0.05 -0.04 0.89 1.04 3g5iA1 ASP 221 H 0.13 0.52 -0.20 -0.55 8.40 8.30 3g5iA1 ASP 221 HA 0.09 -0.05 0.29 -0.75 4.63 4.20 3g5iA1 ASP 221 HB2 0.10 0.21 0.18 -0.04 2.71 3.16 3g5iA1 ASP 221 HB3 0.08 -0.05 -0.04 -0.04 2.70 2.64 3g5iA1 PHE 222 H 0.19 0.40 -0.29 -0.55 8.34 8.08 3g5iA1 PHE 222 HA -0.04 -0.00 0.43 -0.75 4.62 4.26 3g5iA1 PHE 222 HB2 -0.03 0.07 0.17 -0.04 3.15 3.31 3g5iA1 PHE 222 HB3 -0.29 0.11 0.17 -0.04 3.06 3.01 3g5iA1 PHE 222 HD2 -0.37 -0.01 -0.11 -0.04 7.28 6.75 3g5iA1 PHE 222 HE2 -0.06 -0.03 -0.18 -0.04 7.38 7.07 3g5iA1 PHE 222 HZ 0.00 -0.13 -0.08 -0.04 7.32 7.07 3g5iA1 PHE 223 H -0.03 0.36 -0.08 -0.55 8.34 8.03 3g5iA1 PHE 223 HA -0.13 0.02 0.41 -0.75 4.62 4.17 3g5iA1 PHE 223 HB2 0.01 0.14 0.11 -0.04 3.15 3.37 3g5iA1 PHE 223 HB3 -0.03 -0.08 0.20 -0.04 3.06 3.10 3g5iA1 PHE 223 HD2 -0.06 0.07 0.03 -0.04 7.28 7.27 3g5iA1 PHE 223 HE2 -0.14 -0.07 -0.05 -0.04 7.38 7.07 3g5iA1 PHE 223 HZ 0.26 -0.35 0.12 -0.04 7.32 7.31 3g5iA1 LEU 224 H 0.01 0.34 -1.14 -0.55 8.37 7.03 3g5iA1 LEU 224 HA 0.01 0.02 0.11 -0.75 4.35 3.74 3g5iA1 LEU 224 HB2 0.04 0.07 0.04 -0.04 1.64 1.75 3g5iA1 LEU 224 HB3 0.02 -0.09 0.11 -0.04 1.64 1.65 3g5iA1 LEU 224 HG 0.07 0.38 0.20 -0.04 1.64 2.24 3g5iA1 LEU 224 HD13 0.09 0.00 -0.18 -0.04 0.93 0.81 3g5iA1 LEU 224 HD23 0.04 -0.06 0.02 -0.04 0.89 0.85 3g5iA1 GLU 230 HA 0.00 -0.05 0.19 -0.75 4.29 3.68 3g5iA1 GLU 230 HB2 -0.01 0.00 -0.01 -0.04 2.09 2.03 3g5iA1 GLU 230 HB3 -0.01 0.02 0.12 -0.04 1.99 2.08 3g5iA1 GLU 230 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 3g5iA1 GLU 230 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 3g5iA1 LYS 231 H 0.01 0.21 0.14 -0.55 8.42 8.23 3g5iA1 LYS 231 HA -0.14 0.18 0.80 -0.75 4.32 4.40 3g5iA1 LYS 231 HB2 -0.33 0.01 0.06 -0.04 1.87 1.56 3g5iA1 LYS 231 HB3 -0.16 0.01 0.09 -0.04 1.79 1.70 3g5iA1 LYS 231 HG2 -0.03 0.01 0.16 -0.04 1.46 1.56 3g5iA1 LYS 231 HG3 -0.68 0.00 -0.00 -0.04 1.46 0.74 3g5iA1 LYS 231 HD2 -0.31 -0.01 -0.00 -0.04 1.69 1.33 3g5iA1 LYS 231 HD3 -0.13 0.01 0.03 -0.04 1.68 1.54 3g5iA1 LYS 231 HE2 0.11 0.02 0.03 -0.04 2.99 3.10 3g5iA1 LYS 231 HE3 -0.29 0.01 -0.01 -0.04 2.99 2.66 3g5iA1 TRP 232 H 0.09 0.08 0.05 -0.55 7.97 7.64 3g5iA1 TRP 232 HA -0.35 0.13 0.52 -0.75 4.62 4.17 3g5iA1 TRP 232 HB2 -0.90 -0.01 0.10 -0.04 3.23 2.38 3g5iA1 TRP 232 HB3 -2.16 0.02 -0.04 -0.04 3.23 1.01 3g5iA1 TRP 232 HD1 -0.26 0.02 0.01 -0.04 7.22 6.95 3g5iA1 TRP 232 HE1 0.15 0.02 -0.09 -0.04 10.20 10.23 3g5iA1 TRP 232 HE3 -0.15 -0.02 0.07 -0.04 7.59 7.45 3g5iA1 TRP 232 HZ2 0.10 0.11 0.03 -0.04 7.44 7.64 3g5iA1 TRP 232 HZ3 -0.02 0.01 0.03 -0.04 7.13 7.11 3g5iA1 TRP 232 HH2 0.03 0.10 0.02 -0.04 7.19 7.29 3g5iA1 GLY 233 H -0.13 0.05 -0.54 -0.55 8.43 7.26 3g5iA1 GLY 233 HA2 -0.06 0.08 0.18 -0.51 4.01 3.70 3g5iA1 GLY 233 HA3 -0.07 0.07 0.29 -0.51 4.01 3.79 3g5iA1 PHE 234 H -0.23 -0.04 -0.22 -0.55 8.34 7.29 3g5iA1 PHE 234 HA 0.00 0.08 0.58 -0.75 4.62 4.52 3g5iA1 PHE 234 HB2 -0.03 -0.04 -0.01 -0.04 3.15 3.03 3g5iA1 PHE 234 HB3 -0.04 0.26 0.09 -0.04 3.06 3.33 3g5iA1 PHE 234 HD2 -0.08 0.05 -0.01 -0.04 7.28 7.19 3g5iA1 PHE 234 HE2 -0.50 -0.01 0.00 -0.04 7.38 6.83 3g5iA1 PHE 234 HZ -2.00 -0.06 -0.01 -0.04 7.32 5.21 3g5iA1 VAL 235 H 0.12 0.12 0.17 -0.55 8.24 8.09 3g5iA1 VAL 235 HA -0.04 0.13 0.63 -0.75 4.13 4.09 3g5iA1 VAL 235 HB -0.11 -0.03 0.09 -0.04 2.12 2.02 3g5iA1 VAL 235 HG13 -0.50 -0.02 -0.07 -0.04 0.97 0.34 3g5iA1 VAL 235 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 3g5iA1 GLY 236 H 0.04 0.17 -0.06 -0.55 8.43 8.03 3g5iA1 GLY 236 HA2 0.02 0.14 0.34 -0.51 4.01 4.00 3g5iA1 GLY 236 HA3 0.08 0.03 0.21 -0.51 4.01 3.82 3g5iA1 ALA 237 H 0.03 0.33 0.15 -0.55 8.40 8.37 3g5iA1 ALA 237 HA -0.13 0.14 0.41 -0.75 4.34 4.00 3g5iA1 ALA 237 HB3 -0.05 0.04 0.08 -0.04 1.41 1.44 3g5iA1 PRO 238 HA -0.32 0.13 0.21 -0.51 4.44 3.94 3g5iA1 PRO 238 HB2 -0.87 -0.12 -0.25 -0.04 2.28 1.00 3g5iA1 PRO 238 HB3 -0.53 0.08 -0.01 -0.04 2.02 1.51 3g5iA1 PRO 238 HG2 -0.44 -0.03 0.06 -0.04 2.03 1.57 3g5iA1 PRO 238 HG3 -1.06 0.01 0.04 -0.04 2.03 0.98 3g5iA1 PRO 238 HD2 -0.40 0.09 0.24 -0.04 3.68 3.56 3g5iA1 PRO 238 HD3 -1.14 0.21 0.21 -0.04 3.65 2.89 3g5iA1 LEU 239 H -0.24 0.52 0.08 -0.55 8.37 8.18 3g5iA1 LEU 239 HA -0.16 0.03 0.76 -0.75 4.35 4.22 3g5iA1 LEU 239 HB2 0.10 0.09 -0.02 -0.04 1.64 1.77 3g5iA1 LEU 239 HB3 0.28 0.08 0.16 -0.04 1.64 2.12 3g5iA1 LEU 239 HG 0.22 -0.10 -0.14 -0.04 1.64 1.58 3g5iA1 LEU 239 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.96 3g5iA1 LEU 239 HD23 0.12 0.02 -0.08 -0.04 0.89 0.90 3g5iA1 HIS 240 H -0.08 0.11 0.02 -0.55 8.41 7.91 3g5iA1 HIS 240 HA -0.06 0.12 0.18 -0.75 4.63 4.12 3g5iA1 HIS 240 HB2 -0.02 -0.10 0.13 -0.04 3.26 3.23 3g5iA1 HIS 240 HB3 -0.04 0.01 -0.04 -0.04 3.20 3.08 3g5iA1 HIS 240 HD2 -0.16 -0.01 -0.00 -0.04 6.97 6.76 3g5iA1 HIS 240 HE1 -0.03 0.02 -0.12 -0.04 7.75 7.57 3g5iA1 ASP 241 H 0.15 -0.00 0.02 -0.55 8.40 8.02 3g5iA1 ASP 241 HA 0.06 0.06 0.19 -0.75 4.63 4.19 3g5iA1 ASP 241 HB2 0.10 0.02 -0.40 -0.04 2.71 2.38 3g5iA1 ASP 241 HB3 0.06 0.06 -0.05 -0.04 2.70 2.73 3g5iA1 PRO 242 HA 0.12 0.04 0.38 -0.51 4.44 4.47 3g5iA1 PRO 242 HB2 0.34 0.10 -0.15 -0.04 2.28 2.54 3g5iA1 PRO 242 HB3 0.10 0.10 -0.03 -0.04 2.02 2.15 3g5iA1 PRO 242 HG2 0.12 0.07 -0.11 -0.04 2.03 2.07 3g5iA1 PRO 242 HG3 0.09 0.06 -0.16 -0.04 2.03 1.97 3g5iA1 PRO 242 HD2 0.16 0.14 -0.56 -0.04 3.68 3.38 3g5iA1 PRO 242 HD3 0.13 -0.09 -0.03 -0.04 3.65 3.62 3g5iA1 CYS 243 H 0.14 0.46 -0.46 -0.55 8.50 8.10 3g5iA1 CYS 243 HA 0.37 0.06 0.48 -0.75 4.58 4.73 3g5iA1 CYS 243 HB2 0.00 0.11 0.06 -0.04 2.97 3.10 3g5iA1 CYS 243 HB3 -0.00 -0.05 -0.06 -0.04 2.97 2.81 3g5iA1 THR 244 H 0.04 0.42 -0.15 -0.55 8.28 8.05 3g5iA1 THR 244 HA -0.04 0.07 0.44 -0.75 4.39 4.10 3g5iA1 THR 244 HB -0.00 0.04 -0.15 -0.04 4.32 4.16 3g5iA1 THR 244 HG23 -0.05 -0.01 -0.25 -0.04 1.22 0.86 3g5iA1 ILE 245 H 0.09 0.16 -0.16 -0.55 8.25 7.78 3g5iA1 ILE 245 HA 0.08 0.12 0.40 -0.75 4.18 4.03 3g5iA1 ILE 245 HB 0.08 0.04 0.04 -0.04 1.89 2.01 3g5iA1 ILE 245 HG12 0.05 -0.10 -0.01 -0.04 1.49 1.39 3g5iA1 ILE 245 HG13 0.03 0.16 -0.00 -0.04 1.21 1.35 3g5iA1 ILE 245 HG23 0.02 0.02 -0.19 -0.04 0.93 0.74 3g5iA1 ILE 245 HD13 0.03 0.01 -0.12 -0.04 0.88 0.76 3g5iA1 ALA 246 H 0.22 0.60 -0.11 -0.55 8.40 8.56 3g5iA1 ALA 246 HA 0.19 0.05 0.41 -0.75 4.34 4.24 3g5iA1 ALA 246 HB3 0.56 -0.00 0.01 -0.04 1.41 1.94 3g5iA1 TRP 247 H 0.16 0.41 -0.53 -0.55 7.97 7.46 3g5iA1 TRP 247 HA -0.10 0.00 0.23 -0.75 4.62 4.00 3g5iA1 TRP 247 HB2 -0.95 0.01 0.02 -0.04 3.23 2.27 3g5iA1 TRP 247 HB3 -0.29 0.12 0.02 -0.04 3.23 3.05 3g5iA1 TRP 247 HD1 -0.42 -0.03 -0.05 -0.04 7.22 6.68 3g5iA1 TRP 247 HE1 -0.03 -0.01 -0.10 -0.04 10.20 10.02 3g5iA1 TRP 247 HE3 -0.10 0.10 -0.28 -0.04 7.59 7.27 3g5iA1 TRP 247 HZ2 -0.03 -0.02 -0.10 -0.04 7.44 7.25 3g5iA1 TRP 247 HZ3 -0.06 0.03 -0.15 -0.04 7.13 6.90 3g5iA1 TRP 247 HH2 -0.04 0.02 -0.12 -0.04 7.19 7.02 3g5iA1 LEU 248 H 0.15 0.28 -0.32 -0.55 8.37 7.93 3g5iA1 LEU 248 HA -0.26 0.04 0.43 -0.75 4.35 3.81 3g5iA1 LEU 248 HB2 0.05 0.11 0.08 -0.04 1.64 1.83 3g5iA1 LEU 248 HB3 -0.00 0.01 -0.09 -0.04 1.64 1.52 3g5iA1 LEU 248 HG 0.27 0.08 -0.02 -0.04 1.64 1.93 3g5iA1 LEU 248 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 3g5iA1 LEU 248 HD23 0.16 -0.01 -0.09 -0.04 0.89 0.91 3g5iA1 LEU 249 H 0.02 0.35 -0.27 -0.55 8.37 7.92 3g5iA1 LEU 249 HA -0.05 0.08 0.56 -0.75 4.35 4.19 3g5iA1 LEU 249 HB2 0.05 -0.02 0.11 -0.04 1.64 1.74 3g5iA1 LEU 249 HB3 -0.00 -0.06 -0.04 -0.04 1.64 1.50 3g5iA1 LEU 249 HG 0.01 0.14 -0.06 -0.04 1.64 1.70 3g5iA1 LEU 249 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 3g5iA1 LEU 249 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 3g5iA1 LYS 250 H 0.05 0.81 -0.08 -0.55 8.42 8.64 3g5iA1 LYS 250 HA -0.04 0.22 0.88 -0.75 4.32 4.62 3g5iA1 LYS 250 HB2 0.10 -0.02 0.15 -0.04 1.87 2.06 3g5iA1 LYS 250 HB3 0.03 -0.12 0.07 -0.04 1.79 1.73 3g5iA1 LYS 250 HG2 0.02 -0.04 -0.45 -0.04 1.46 0.95 3g5iA1 LYS 250 HG3 0.03 -0.06 -0.08 -0.04 1.46 1.31 3g5iA1 LYS 250 HD2 -0.00 -0.10 -0.02 -0.04 1.69 1.52 3g5iA1 LYS 250 HD3 -0.02 0.34 -0.06 -0.04 1.68 1.90 3g5iA1 LYS 250 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 3g5iA1 LYS 250 HE3 -0.00 -0.07 -0.05 -0.04 2.99 2.83 3g5iA1 PRO 251 HA -0.20 0.02 0.34 -0.51 4.44 4.08 3g5iA1 PRO 251 HB2 -0.30 -0.04 -0.04 -0.04 2.28 1.85 3g5iA1 PRO 251 HB3 -1.17 0.15 0.10 -0.04 2.02 1.05 3g5iA1 PRO 251 HG2 -0.18 -0.07 -0.00 -0.04 2.03 1.73 3g5iA1 PRO 251 HG3 -0.37 0.08 -0.00 -0.04 2.03 1.69 3g5iA1 PRO 251 HD2 -0.15 0.13 -0.02 -0.04 3.68 3.59 3g5iA1 PRO 251 HD3 -0.34 0.33 -0.28 -0.04 3.65 3.32 3g5iA1 GLU 252 H -0.02 0.11 -0.48 -0.55 8.60 7.66 3g5iA1 GLU 252 HA 0.05 0.15 0.50 -0.75 4.29 4.23 3g5iA1 GLU 252 HB2 0.01 -0.01 0.08 -0.04 2.09 2.12 3g5iA1 GLU 252 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 3g5iA1 GLU 252 HG2 0.00 0.02 -0.25 -0.04 2.34 2.07 3g5iA1 GLU 252 HG3 -0.00 -0.02 -0.07 -0.04 2.34 2.20 3g5iA1 LEU 253 H 0.08 0.63 -0.21 -0.55 8.37 8.33 3g5iA1 LEU 253 HA -0.07 0.00 0.65 -0.75 4.35 4.17 3g5iA1 LEU 253 HB2 -0.17 0.21 0.01 -0.04 1.64 1.65 3g5iA1 LEU 253 HB3 -0.42 -0.17 0.02 -0.04 1.64 1.03 3g5iA1 LEU 253 HG 0.01 0.05 0.01 -0.04 1.64 1.66 3g5iA1 LEU 253 HD13 0.09 0.02 -0.12 -0.04 0.93 0.87 3g5iA1 LEU 253 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 3g5iA1 PHE 254 H 0.27 0.51 -0.33 -0.55 8.34 8.24 3g5iA1 PHE 254 HA 0.08 0.15 0.81 -0.75 4.62 4.90 3g5iA1 PHE 254 HB2 0.35 0.14 0.04 -0.04 3.15 3.64 3g5iA1 PHE 254 HB3 0.20 -0.04 0.01 -0.04 3.06 3.19 3g5iA1 PHE 254 HD2 0.10 0.07 -0.07 -0.04 7.28 7.34 3g5iA1 PHE 254 HE2 0.04 -0.00 -0.34 -0.04 7.38 7.04 3g5iA1 PHE 254 HZ 0.10 -0.06 -0.09 -0.04 7.32 7.23 3g5iA1 THR 255 H 0.19 0.46 0.28 -0.55 8.28 8.65 3g5iA1 THR 255 HA 0.14 0.24 0.85 -0.75 4.39 4.87 3g5iA1 THR 255 HB 0.09 -0.17 0.09 -0.04 4.32 4.29 3g5iA1 THR 255 HG23 0.08 0.02 -0.05 -0.04 1.22 1.23 3g5iA1 SER 256 H 0.13 0.31 0.15 -0.55 8.46 8.51 3g5iA1 SER 256 HA 0.07 0.14 0.87 -0.75 4.49 4.82 3g5iA1 SER 256 HB2 0.02 0.00 -0.25 -0.04 3.95 3.68 3g5iA1 SER 256 HB3 0.08 -0.03 -0.27 -0.04 3.93 3.67 3g5iA1 VAL 257 H 0.03 0.64 0.33 -0.55 8.24 8.69 3g5iA1 VAL 257 HA 0.03 0.20 0.92 -0.75 4.13 4.52 3g5iA1 VAL 257 HB -0.10 0.08 -0.00 -0.04 2.12 2.06 3g5iA1 VAL 257 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 3g5iA1 VAL 257 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.93 3g5iA1 GLU 258 H 0.03 0.20 0.16 -0.55 8.60 8.45 3g5iA1 GLU 258 HA 0.02 0.33 1.14 -0.75 4.29 5.02 3g5iA1 GLU 258 HB2 0.07 -0.03 0.21 -0.04 2.09 2.30 3g5iA1 GLU 258 HB3 0.07 0.03 0.02 -0.04 1.99 2.07 3g5iA1 GLU 258 HG2 0.05 0.06 -0.06 -0.04 2.34 2.34 3g5iA1 GLU 258 HG3 0.05 -0.08 -0.09 -0.04 2.34 2.18 3g5iA1 ARG 259 H 0.01 0.53 0.28 -0.55 8.46 8.73 3g5iA1 ARG 259 HA 0.03 0.22 0.86 -0.75 4.34 4.69 3g5iA1 ARG 259 HB2 -0.05 -0.06 -0.19 -0.04 1.90 1.56 3g5iA1 ARG 259 HB3 -0.07 -0.02 -0.08 -0.04 1.80 1.60 3g5iA1 ARG 259 HG2 -0.14 -0.12 -0.67 -0.04 1.67 0.69 3g5iA1 ARG 259 HG3 -0.20 -0.08 -0.22 -0.04 1.67 1.13 3g5iA1 ARG 259 HD2 -0.63 0.14 0.08 -0.04 3.22 2.77 3g5iA1 ARG 259 HD3 -0.34 0.24 0.14 -0.04 3.22 3.21 3g5iA1 TRP 260 H 0.24 0.22 0.16 -0.55 7.97 8.03 3g5iA1 TRP 260 HA 0.01 -0.02 0.79 -0.75 4.62 4.64 3g5iA1 TRP 260 HB2 0.02 0.22 -0.29 -0.04 3.23 3.14 3g5iA1 TRP 260 HB3 -0.01 -0.13 0.06 -0.04 3.23 3.10 3g5iA1 TRP 260 HD1 0.02 0.36 -0.06 -0.04 7.22 7.51 3g5iA1 TRP 260 HE1 0.01 0.06 -0.07 -0.04 10.20 10.16 3g5iA1 TRP 260 HE3 -0.03 -0.13 -0.18 -0.04 7.59 7.21 3g5iA1 TRP 260 HZ2 -0.01 0.03 -0.08 -0.04 7.44 7.33 3g5iA1 TRP 260 HZ3 -0.02 -0.05 -0.14 -0.04 7.13 6.88 3g5iA1 TRP 260 HH2 -0.02 -0.03 -0.08 -0.04 7.19 7.01 3g5iA1 VAL 261 H -0.88 0.28 0.16 -0.55 8.24 7.25 3g5iA1 VAL 261 HA -0.81 0.32 0.92 -0.75 4.13 3.81 3g5iA1 VAL 261 HB -0.75 0.05 -0.00 -0.04 2.12 1.38 3g5iA1 VAL 261 HG13 -1.05 -0.02 -0.31 -0.04 0.97 -0.46 3g5iA1 VAL 261 HG23 -0.23 0.00 -0.32 -0.04 0.95 0.36 3g5iA1 GLY 262 H -1.06 0.66 0.28 -0.55 8.43 7.77 3g5iA1 GLY 262 HA2 -0.62 0.23 0.90 -0.51 4.01 4.01 3g5iA1 GLY 262 HA3 -0.55 -0.01 0.29 -0.51 4.01 3.23 3g5iA1 VAL 263 H -0.16 0.22 0.12 -0.55 8.24 7.87 3g5iA1 VAL 263 HA -0.17 0.37 1.18 -0.75 4.13 4.75 3g5iA1 VAL 263 HB -0.04 -0.04 0.07 -0.04 2.12 2.07 3g5iA1 VAL 263 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.74 3g5iA1 VAL 263 HG23 -0.19 -0.01 -0.29 -0.04 0.95 0.42 3g5iA1 GLU 264 H -0.03 0.65 0.21 -0.55 8.60 8.88 3g5iA1 GLU 264 HA 0.02 0.05 0.48 -0.75 4.29 4.08 3g5iA1 GLU 264 HB2 0.03 0.07 0.08 -0.04 2.09 2.23 3g5iA1 GLU 264 HB3 0.03 0.10 0.25 -0.04 1.99 2.32 3g5iA1 GLU 264 HG2 0.05 0.04 -0.11 -0.04 2.34 2.27 3g5iA1 GLU 264 HG3 0.03 -0.24 -0.28 -0.04 2.34 1.81 3g5iA1 THR 265 H 0.01 0.14 0.23 -0.55 8.28 8.11 3g5iA1 THR 265 HA -0.02 0.22 1.04 -0.75 4.39 4.87 3g5iA1 THR 265 HB -0.02 0.01 0.09 -0.04 4.32 4.35 3g5iA1 THR 265 HG23 -0.01 0.04 -0.32 -0.04 1.22 0.89 3g5iA1 GLN 266 H 0.01 -0.10 0.10 -0.55 8.47 7.93 3g5iA1 GLN 266 HA -0.01 0.32 0.81 -0.75 4.36 4.73 3g5iA1 GLN 266 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.04 3g5iA1 GLN 266 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 3g5iA1 GLN 266 HG2 0.00 0.12 -0.16 -0.04 2.40 2.32 3g5iA1 GLN 266 HG3 0.01 -0.15 -0.12 -0.04 2.39 2.08 3g5iA1 GLN 266 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 3g5iA1 GLN 266 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 3g5iA1 GLY 267 H 0.02 -0.07 -0.12 -0.55 8.43 7.72 3g5iA1 GLY 267 HA2 -0.00 0.10 0.23 -0.51 4.01 3.83 3g5iA1 GLY 267 HA3 0.03 -0.09 0.21 -0.51 4.01 3.65 3g5iA1 LYS 268 H -0.08 0.14 0.17 -0.55 8.42 8.09 3g5iA1 LYS 268 HA -0.13 0.19 0.68 -0.75 4.32 4.31 3g5iA1 LYS 268 HB2 -0.22 0.05 0.16 -0.04 1.87 1.81 3g5iA1 LYS 268 HB3 -0.46 -0.06 0.14 -0.04 1.79 1.36 3g5iA1 LYS 268 HG2 -1.30 -0.00 -0.17 -0.04 1.46 -0.05 3g5iA1 LYS 268 HG3 -0.33 0.04 0.08 -0.04 1.46 1.21 3g5iA1 LYS 268 HD2 -0.21 0.02 0.03 -0.04 1.69 1.49 3g5iA1 LYS 268 HD3 -0.41 -0.01 0.01 -0.04 1.68 1.22 3g5iA1 LYS 268 HE2 -0.25 -0.00 -0.02 -0.04 2.99 2.67 3g5iA1 LYS 268 HE3 -0.15 0.01 0.01 -0.04 2.99 2.82 3g5iA1 TYR 269 H 0.03 -0.01 -0.11 -0.55 8.29 7.64 3g5iA1 TYR 269 HA 0.05 0.28 0.71 -0.75 4.56 4.84 3g5iA1 TYR 269 HB2 0.03 -0.03 -0.01 -0.04 3.06 3.01 3g5iA1 TYR 269 HB3 0.03 0.03 0.07 -0.04 2.98 3.06 3g5iA1 TYR 269 HD2 0.02 0.03 -0.04 -0.04 7.15 7.12 3g5iA1 TYR 269 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 3g5iA1 THR 270 H 0.10 0.03 -0.29 -0.55 8.28 7.56 3g5iA1 THR 270 HA 0.13 0.27 0.69 -0.75 4.39 4.73 3g5iA1 THR 270 HB 0.08 0.01 0.09 -0.04 4.32 4.45 3g5iA1 THR 270 HG23 0.11 0.02 -0.17 -0.04 1.22 1.14 3g5iA1 GLN 271 H 0.13 0.23 -0.24 -0.55 8.47 8.05 3g5iA1 GLN 271 HA 0.05 -0.04 0.24 -0.75 4.36 3.85 3g5iA1 GLN 271 HB2 0.10 0.04 -0.01 -0.04 2.15 2.24 3g5iA1 GLN 271 HB3 -0.04 0.08 -0.05 -0.04 2.02 1.96 3g5iA1 GLN 271 HG2 -0.00 -0.13 -0.58 -0.04 2.40 1.65 3g5iA1 GLN 271 HG3 0.03 0.06 -0.27 -0.04 2.39 2.17 3g5iA1 GLN 271 HE21 -0.00 -0.04 -0.06 -0.04 6.97 6.82 3g5iA1 GLN 271 HE22 0.01 0.35 -0.11 -0.04 7.69 7.89 3g5iA1 GLY 272 H 0.03 0.69 0.29 -0.55 8.43 8.90 3g5iA1 GLY 272 HA2 0.02 0.03 0.19 -0.51 4.01 3.74 3g5iA1 GLY 272 HA3 0.17 0.06 0.34 -0.51 4.01 4.06 3g5iA1 MET 273 H 0.07 0.46 -0.21 -0.55 8.47 8.24 3g5iA1 MET 273 HA 0.04 0.16 0.58 -0.75 4.52 4.55 3g5iA1 MET 273 HB2 0.06 -0.00 0.03 -0.04 2.15 2.20 3g5iA1 MET 273 HB3 0.02 -0.15 0.05 -0.04 2.03 1.92 3g5iA1 MET 273 HG2 -0.01 -0.01 -0.42 -0.04 2.63 2.15 3g5iA1 MET 273 HG3 0.03 0.27 0.10 -0.04 2.56 2.92 3g5iA1 MET 273 HE3 0.03 0.02 -0.00 -0.04 2.10 2.11 3g5iA1 THR 274 H -0.03 0.14 0.31 -0.55 8.28 8.15 3g5iA1 THR 274 HA -0.22 0.25 0.96 -0.75 4.39 4.62 3g5iA1 THR 274 HB -0.29 0.06 -0.13 -0.04 4.32 3.92 3g5iA1 THR 274 HG23 -0.12 0.01 -0.05 -0.04 1.22 1.02 3g5iA1 VAL 275 H -0.26 0.87 0.25 -0.55 8.24 8.56 3g5iA1 VAL 275 HA -0.04 0.14 0.59 -0.75 4.13 4.06 3g5iA1 VAL 275 HB -0.07 -0.06 0.14 -0.04 2.12 2.09 3g5iA1 VAL 275 HG13 0.16 0.00 -0.11 -0.04 0.97 0.97 3g5iA1 VAL 275 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 3g5iA1 VAL 276 H -0.03 0.29 0.24 -0.55 8.24 8.19 3g5iA1 VAL 276 HA -0.17 0.31 1.00 -0.75 4.13 4.51 3g5iA1 VAL 276 HB -0.03 -0.02 0.15 -0.04 2.12 2.19 3g5iA1 VAL 276 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 3g5iA1 VAL 276 HG23 -0.14 0.03 -0.20 -0.04 0.95 0.60 3g5iA1 ASP 277 H 0.12 0.84 0.21 -0.55 8.40 9.03 3g5iA1 ASP 277 HA 0.15 0.06 0.46 -0.75 4.63 4.55 3g5iA1 ASP 277 HB2 0.50 0.04 0.04 -0.04 2.71 3.26 3g5iA1 ASP 277 HB3 0.30 0.04 0.27 -0.04 2.70 3.26 3g5iA1 TYR 278 H 0.10 0.50 0.19 -0.55 8.29 8.53 3g5iA1 TYR 278 HA -0.30 0.09 0.22 -0.75 4.56 3.81 3g5iA1 TYR 278 HB2 -0.19 0.01 0.05 -0.04 3.06 2.89 3g5iA1 TYR 278 HB3 -0.35 -0.01 0.09 -0.04 2.98 2.67 3g5iA1 TYR 278 HD2 -1.09 -0.02 -0.14 -0.04 7.15 5.86 3g5iA1 TYR 278 HE2 -0.23 0.00 -0.05 -0.04 6.85 6.53 3g5iA1 TYR 279 H 0.11 0.01 -0.14 -0.55 8.29 7.72 3g5iA1 TYR 279 HA -0.09 0.30 0.89 -0.75 4.56 4.91 3g5iA1 TYR 279 HB2 0.08 -0.06 0.01 -0.04 3.06 3.05 3g5iA1 TYR 279 HB3 0.09 0.07 0.14 -0.04 2.98 3.24 3g5iA1 TYR 279 HD2 0.12 0.00 0.01 -0.04 7.15 7.24 3g5iA1 TYR 279 HE2 0.13 0.01 -0.02 -0.04 6.85 6.92 3g5iA1 TYR 280 H -0.22 0.28 -0.34 -0.55 8.29 7.45 3g5iA1 TYR 280 HA 0.05 0.00 0.32 -0.75 4.56 4.18 3g5iA1 TYR 280 HB2 0.04 0.15 -0.04 -0.04 3.06 3.17 3g5iA1 TYR 280 HB3 0.02 0.04 0.15 -0.04 2.98 3.15 3g5iA1 TYR 280 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 3g5iA1 TYR 280 HE2 -0.04 0.00 0.05 -0.04 6.85 6.82 3g5iA1 LEU 281 H 0.12 -0.08 -0.02 -0.55 8.37 7.84 3g5iA1 LEU 281 HA 0.09 0.29 0.73 -0.75 4.35 4.70 3g5iA1 LEU 281 HB2 0.09 -0.09 -0.03 -0.04 1.64 1.56 3g5iA1 LEU 281 HB3 0.06 0.02 0.03 -0.04 1.64 1.71 3g5iA1 LEU 281 HG 0.17 -0.13 -0.30 -0.04 1.64 1.34 3g5iA1 LEU 281 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.93 3g5iA1 LEU 281 HD23 0.08 0.05 -0.10 -0.04 0.89 0.88 3g5iA1 THR 282 H 0.04 -0.07 -0.02 -0.55 8.28 7.68 3g5iA1 THR 282 HA -0.08 0.19 0.64 -0.75 4.39 4.39 3g5iA1 THR 282 HB -0.36 -0.01 0.12 -0.04 4.32 4.03 3g5iA1 THR 282 HG23 -0.09 -0.01 -0.04 -0.04 1.22 1.04 3g5iA1 GLY 283 H -0.17 0.10 0.11 -0.55 8.43 7.93 3g5iA1 GLY 283 HA2 -0.06 0.18 0.50 -0.51 4.01 4.12 3g5iA1 GLY 283 HA3 -0.11 -0.01 0.32 -0.51 4.01 3.71 3g5iA1 ASN 284 H -0.28 -0.09 -0.50 -0.55 8.53 7.11 3g5iA1 ASN 284 HA -0.25 0.03 -0.16 -0.75 4.76 3.62 3g5iA1 ASN 284 HB2 -1.08 -0.08 -0.04 -0.04 2.88 1.64 3g5iA1 ASN 284 HB3 -1.22 0.15 -0.09 -0.04 2.79 1.59 3g5iA1 ASN 284 HD21 -1.21 -0.00 -0.03 -0.04 7.03 5.74 3g5iA1 ASN 284 HD22 -3.82 -0.00 -0.08 -0.04 7.74 3.80 3g5iA1 LYS 285 H -0.03 0.08 0.07 -0.55 8.42 7.98 3g5iA1 LYS 285 HA 0.08 0.13 0.50 -0.75 4.32 4.27 3g5iA1 LYS 285 HB2 0.04 -0.07 0.14 -0.04 1.87 1.94 3g5iA1 LYS 285 HB3 0.11 0.06 0.01 -0.04 1.79 1.93 3g5iA1 LYS 285 HG2 0.06 0.01 0.01 -0.04 1.46 1.50 3g5iA1 LYS 285 HG3 0.07 0.07 0.05 -0.04 1.46 1.62 3g5iA1 LYS 285 HD2 0.03 0.03 0.04 -0.04 1.69 1.74 3g5iA1 LYS 285 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 3g5iA1 LYS 285 HE2 0.02 -0.02 0.01 -0.04 2.99 2.97 3g5iA1 LYS 285 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 3g5iA1 PRO 286 HA 0.25 -0.13 -0.03 -0.51 4.44 4.03 3g5iA1 PRO 286 HB2 0.11 0.05 -0.09 -0.04 2.28 2.32 3g5iA1 PRO 286 HB3 0.12 -0.01 -0.32 -0.04 2.02 1.76 3g5iA1 PRO 286 HG2 0.15 0.06 0.03 -0.04 2.03 2.23 3g5iA1 PRO 286 HG3 0.24 0.01 0.04 -0.04 2.03 2.27 3g5iA1 PRO 286 HD2 0.11 0.08 0.21 -0.04 3.68 4.05 3g5iA1 PRO 286 HD3 0.16 0.27 0.27 -0.04 3.65 4.31 3g5iA1 ASN 287 H 0.12 0.12 0.28 -0.55 8.53 8.50 3g5iA1 ASN 287 HA 0.10 0.23 0.81 -0.75 4.76 5.15 3g5iA1 ASN 287 HB2 0.10 0.10 0.27 -0.04 2.88 3.32 3g5iA1 ASN 287 HB3 0.18 0.05 0.07 -0.04 2.79 3.05 3g5iA1 ASN 287 HD21 -0.45 0.27 0.17 -0.04 7.03 6.99 3g5iA1 ASN 287 HD22 0.09 0.27 0.11 -0.04 7.74 8.17 3g5iA1 ALA 288 H 0.05 0.25 0.21 -0.55 8.40 8.36 3g5iA1 ALA 288 HA -0.00 0.29 0.95 -0.75 4.34 4.82 3g5iA1 ALA 288 HB3 0.11 -0.00 -0.13 -0.04 1.41 1.35 3g5iA1 THR 289 H -0.09 0.86 0.44 -0.55 8.28 8.94 3g5iA1 THR 289 HA -0.03 0.18 0.89 -0.75 4.39 4.68 3g5iA1 THR 289 HB -0.23 -0.02 0.24 -0.04 4.32 4.26 3g5iA1 THR 289 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 3g5iA1 VAL 290 H -0.04 0.96 0.33 -0.55 8.24 8.94 3g5iA1 VAL 290 HA -0.10 0.14 0.99 -0.75 4.13 4.40 3g5iA1 VAL 290 HB -0.01 -0.00 0.10 -0.04 2.12 2.17 3g5iA1 VAL 290 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.78 3g5iA1 VAL 290 HG23 -0.04 -0.00 -0.20 -0.04 0.95 0.66 3g5iA1 MET 291 H -0.14 0.55 0.36 -0.55 8.47 8.68 3g5iA1 MET 291 HA 0.00 0.18 0.68 -0.75 4.52 4.64 3g5iA1 MET 291 HB2 -0.11 -0.11 0.27 -0.04 2.15 2.16 3g5iA1 MET 291 HB3 0.04 0.01 0.05 -0.04 2.03 2.10 3g5iA1 MET 291 HG2 -0.30 0.05 -0.08 -0.04 2.63 2.26 3g5iA1 MET 291 HG3 -0.46 0.04 -0.07 -0.04 2.56 2.03 3g5iA1 MET 291 HE3 -0.84 0.01 -0.23 -0.04 2.10 1.00 3g5iA1 VAL 292 H 0.09 0.64 0.44 -0.55 8.24 8.86 3g5iA1 VAL 292 HA 0.02 0.05 0.84 -0.75 4.13 4.29 3g5iA1 VAL 292 HB 0.02 -0.02 0.04 -0.04 2.12 2.12 3g5iA1 VAL 292 HG13 0.06 0.02 -0.26 -0.04 0.97 0.74 3g5iA1 VAL 292 HG23 0.09 0.02 -0.20 -0.04 0.95 0.82 3g5iA1 ASP 293 H 0.11 0.29 0.34 -0.55 8.40 8.60 3g5iA1 ASP 293 HA 0.03 0.17 0.55 -0.75 4.63 4.62 3g5iA1 ASP 293 HB2 0.05 0.01 -0.24 -0.04 2.71 2.49 3g5iA1 ASP 293 HB3 0.04 -0.03 -0.03 -0.04 2.70 2.64 3g5iA1 VAL 294 H -0.04 0.31 0.20 -0.55 8.24 8.16 3g5iA1 VAL 294 HA -0.29 0.34 0.76 -0.75 4.13 4.18 3g5iA1 VAL 294 HB -0.22 0.01 -0.23 -0.04 2.12 1.64 3g5iA1 VAL 294 HG13 -0.18 -0.02 -0.22 -0.04 0.97 0.51 3g5iA1 VAL 294 HG23 -0.77 0.01 -0.23 -0.04 0.95 -0.08 3g5iA1 ASP 295 H -0.20 0.73 0.22 -0.55 8.40 8.60 3g5iA1 ASP 295 HA -0.05 0.06 0.75 -0.75 4.63 4.63 3g5iA1 ASP 295 HB2 -0.06 0.14 0.18 -0.04 2.71 2.93 3g5iA1 ASP 295 HB3 -0.10 0.06 0.29 -0.04 2.70 2.91 3g5iA1 ARG 296 H -0.04 0.29 0.09 -0.55 8.46 8.24 3g5iA1 ARG 296 HA 0.00 0.08 0.21 -0.75 4.34 3.87 3g5iA1 ARG 296 HB2 -0.03 0.16 0.18 -0.04 1.90 2.17 3g5iA1 ARG 296 HB3 -0.04 -0.10 0.15 -0.04 1.80 1.78 3g5iA1 ARG 296 HG2 -0.01 -0.07 -0.08 -0.04 1.67 1.48 3g5iA1 ARG 296 HG3 -0.01 0.02 0.14 -0.04 1.67 1.77 3g5iA1 ARG 296 HD2 -0.08 0.11 0.04 -0.04 3.22 3.25 3g5iA1 ARG 296 HD3 -0.00 0.06 0.10 -0.04 3.22 3.34 3g5iA1 GLN 297 H -0.02 0.11 -0.06 -0.55 8.47 7.96 3g5iA1 GLN 297 HA -0.02 0.07 0.39 -0.75 4.36 4.04 3g5iA1 GLN 297 HB2 -0.03 0.02 0.11 -0.04 2.15 2.20 3g5iA1 GLN 297 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 3g5iA1 GLN 297 HG2 -0.02 0.04 -0.01 -0.04 2.40 2.36 3g5iA1 GLN 297 HG3 -0.01 0.03 -0.13 -0.04 2.39 2.23 3g5iA1 GLN 297 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.87 3g5iA1 GLN 297 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 3g5iA1 GLY 298 H -0.00 0.07 -0.27 -0.55 8.43 7.68 3g5iA1 GLY 298 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 3g5iA1 GLY 298 HA3 -0.00 0.09 0.27 -0.51 4.01 3.86 3g5iA1 PHE 299 H 0.12 0.55 -0.12 -0.55 8.34 8.34 3g5iA1 PHE 299 HA -0.01 0.04 0.50 -0.75 4.62 4.39 3g5iA1 PHE 299 HB2 -0.14 -0.01 0.00 -0.04 3.15 2.96 3g5iA1 PHE 299 HB3 -0.06 0.18 0.13 -0.04 3.06 3.27 3g5iA1 PHE 299 HD2 0.05 0.03 -0.12 -0.04 7.28 7.20 3g5iA1 PHE 299 HE2 0.08 0.05 -0.23 -0.04 7.38 7.24 3g5iA1 PHE 299 HZ 0.05 -0.05 -0.16 -0.04 7.32 7.11 3g5iA1 VAL 300 H 0.09 0.53 -0.11 -0.55 8.24 8.20 3g5iA1 VAL 300 HA -0.00 0.02 0.41 -0.75 4.13 3.80 3g5iA1 VAL 300 HB -0.01 0.10 0.15 -0.04 2.12 2.32 3g5iA1 VAL 300 HG13 -0.08 -0.03 -0.08 -0.04 0.97 0.74 3g5iA1 VAL 300 HG23 0.05 0.02 -0.01 -0.04 0.95 0.96 3g5iA1 ASP 301 H 0.01 0.56 -0.12 -0.55 8.40 8.30 3g5iA1 ASP 301 HA 0.03 0.00 0.43 -0.75 4.63 4.34 3g5iA1 ASP 301 HB2 0.00 0.10 0.18 -0.04 2.71 2.95 3g5iA1 ASP 301 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.62 3g5iA1 LEU 302 H -0.02 0.55 -0.17 -0.55 8.37 8.18 3g5iA1 LEU 302 HA -0.02 0.03 0.43 -0.75 4.35 4.04 3g5iA1 LEU 302 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 3g5iA1 LEU 302 HB3 -0.09 0.10 0.16 -0.04 1.64 1.78 3g5iA1 LEU 302 HG -0.04 0.00 -0.31 -0.04 1.64 1.25 3g5iA1 LEU 302 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 3g5iA1 LEU 302 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 3g5iA1 LEU 303 H -0.19 0.50 -0.13 -0.55 8.37 8.01 3g5iA1 LEU 303 HA -0.17 0.04 0.39 -0.75 4.35 3.85 3g5iA1 LEU 303 HB2 -0.42 0.12 0.12 -0.04 1.64 1.42 3g5iA1 LEU 303 HB3 -0.17 0.08 0.10 -0.04 1.64 1.61 3g5iA1 LEU 303 HG -0.95 -0.02 -0.11 -0.04 1.64 0.52 3g5iA1 LEU 303 HD13 -0.26 -0.01 -0.04 -0.04 0.93 0.58 3g5iA1 LEU 303 HD23 -0.35 -0.02 -0.07 -0.04 0.89 0.41 3g5iA1 ALA 304 H 0.09 0.51 -0.19 -0.55 8.40 8.27 3g5iA1 ALA 304 HA 0.11 -0.01 0.34 -0.75 4.34 4.03 3g5iA1 ALA 304 HB3 0.22 0.01 0.05 -0.04 1.41 1.65 3g5iA1 ASP 305 H 0.02 0.62 -0.14 -0.55 8.40 8.35 3g5iA1 ASP 305 HA 0.03 -0.01 0.39 -0.75 4.63 4.28 3g5iA1 ASP 305 HB2 0.00 0.10 0.18 -0.04 2.71 2.94 3g5iA1 ASP 305 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 3g5iA1 ARG 306 H -0.02 0.56 -0.16 -0.55 8.46 8.28 3g5iA1 ARG 306 HA -0.00 0.08 0.46 -0.75 4.34 4.13 3g5iA1 ARG 306 HB2 -0.05 0.00 0.08 -0.04 1.90 1.90 3g5iA1 ARG 306 HB3 -0.08 0.04 0.07 -0.04 1.80 1.79 3g5iA1 ARG 306 HG2 -0.03 0.14 0.09 -0.04 1.67 1.82 3g5iA1 ARG 306 HG3 -0.05 -0.07 -0.05 -0.04 1.67 1.46 3g5iA1 ARG 306 HD2 -0.08 0.13 -0.05 -0.04 3.22 3.17 3g5iA1 ARG 306 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 3g5iA1 LEU 307 H 0.01 0.43 -0.25 -0.55 8.37 8.02 3g5iA1 LEU 307 HA 0.22 0.01 0.40 -0.75 4.35 4.22 3g5iA1 LEU 307 HB2 0.04 0.16 0.13 -0.04 1.64 1.93 3g5iA1 LEU 307 HB3 0.08 -0.13 -0.00 -0.04 1.64 1.54 3g5iA1 LEU 307 HG -0.13 0.27 -0.01 -0.04 1.64 1.73 3g5iA1 LEU 307 HD13 -0.29 -0.05 -0.07 -0.04 0.93 0.48 3g5iA1 LEU 307 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.72 3g5iA1 LYS 308 H 0.06 0.43 -0.41 -0.55 8.42 7.95 3g5iA1 LYS 308 HA 0.06 -0.00 0.38 -0.75 4.32 4.01 3g5iA1 LYS 308 HB2 0.03 0.16 0.10 -0.04 1.87 2.12 3g5iA1 LYS 308 HB3 0.02 -0.08 0.09 -0.04 1.79 1.78 3g5iA1 LYS 308 HG2 0.05 -0.06 0.04 -0.04 1.46 1.45 3g5iA1 LYS 308 HG3 0.04 0.22 0.17 -0.04 1.46 1.85 3g5iA1 LYS 308 HD2 0.02 -0.04 0.04 -0.04 1.69 1.66 3g5iA1 LYS 308 HD3 0.03 -0.06 0.01 -0.04 1.68 1.62 3g5iA1 LYS 308 HE2 0.02 0.17 0.10 -0.04 2.99 3.24 3g5iA1 LYS 308 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 3g5iA1 PHE 309 H 0.10 0.43 -0.33 -0.55 8.34 7.98 3g5iA1 PHE 309 HA -0.16 -0.01 0.41 -0.75 4.62 4.10 3g5iA1 PHE 309 HB2 -0.22 0.05 0.24 -0.04 3.15 3.18 3g5iA1 PHE 309 HB3 -0.54 0.09 0.17 -0.04 3.06 2.73 3g5iA1 PHE 309 HD2 -0.89 -0.04 -0.07 -0.04 7.28 6.23 3g5iA1 PHE 309 HE2 -0.16 -0.04 -0.02 -0.04 7.38 7.11 3g5iA1 PHE 309 HZ -0.10 -0.04 0.02 -0.04 7.32 7.17 3g5iA1 TYR 310 H 0.12 0.38 -0.50 -0.55 8.29 7.73 3g5iA1 TYR 310 HA -0.03 0.21 0.52 -0.75 4.56 4.51 3g5iA1 TYR 310 HB2 0.05 -0.02 0.06 -0.04 3.06 3.11 3g5iA1 TYR 310 HB3 0.04 -0.10 0.18 -0.04 2.98 3.05 3g5iA1 TYR 310 HD2 0.11 0.06 -0.00 -0.04 7.15 7.27 3g5iA1 TYR 310 HE2 0.09 0.06 -0.10 -0.04 6.85 6.87 3g5iA1 ALA 311 H -0.03 0.51 -0.51 -0.55 8.40 7.82 3g5iA1 ALA 311 HA 0.03 0.02 0.15 -0.75 4.34 3.79 3g5iA1 ALA 311 HB3 -0.03 0.04 0.10 -0.04 1.41 1.47