============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 2 1.000 32.281 15.938 52.918 -99.200 -91.000 TYR 9 0.840 16.161 1.964 54.253 -99.200 -91.000 HIS 17 0.900 10.059 -4.189 62.501 -99.200 -91.000 TYR 25 0.840 9.976 15.524 62.685 -99.200 -91.000 HIS 26 0.900 18.004 9.193 63.341 -99.200 -91.000 TYR 27 0.840 17.723 10.654 54.462 -99.200 -91.000 HIS 30 0.900 17.383 14.871 64.746 -99.200 -91.000 HIS 31 0.900 22.656 11.259 57.504 -99.200 -91.000 TYR 34 0.840 23.409 15.290 62.858 -99.200 -91.000 PHE 47 1.000 39.669 19.843 58.820 -99.200 -91.000 PHE 64 1.000 35.338 13.223 66.025 -99.200 -91.000 HIS 69 0.900 25.825 12.903 65.346 -99.200 -91.000 TRP 71 1.040 31.810 6.920 57.740 -99.200 -91.000 TRP6 71 1.020 31.553 5.034 59.144 -99.200 -91.000 HIS 73 0.900 23.100 10.287 62.452 -99.200 -91.000 PHE 75 1.000 28.563 1.050 59.560 -99.200 -91.000 TYR 76 0.840 20.385 4.083 62.721 -99.200 -91.000 TRP 77 1.040 20.069 7.051 57.588 -99.200 -91.000 TRP6 77 1.020 18.287 6.827 59.129 -99.200 -91.000 PHE 100 1.000 30.742 -11.072 69.874 -99.200 -91.000 PHE 103 1.000 22.114 -13.393 66.102 -99.200 -91.000 PHE 106 1.000 26.223 -9.588 67.831 -99.200 -91.000 PHE 110 1.000 24.644 -4.217 68.755 -99.200 -91.000 PHE 118 1.000 23.710 8.314 82.226 -99.200 -91.000 TRP 122 1.040 26.403 7.098 67.226 -99.200 -91.000 TRP6 122 1.020 25.059 6.870 65.296 -99.200 -91.000 TRP 124 1.040 29.893 2.073 67.152 -99.200 -91.000 TRP6 124 1.020 29.665 2.989 64.988 -99.200 -91.000 TRP 158 1.040 23.329 10.677 69.529 -99.200 -91.000 TRP6 158 1.020 23.569 13.027 69.660 -99.200 -91.000 HIS 160 0.900 18.927 11.985 67.034 -99.200 -91.000 TYR 162 0.840 15.457 5.641 72.127 -99.200 -91.000 TYR 163 0.840 11.293 10.230 74.273 -99.200 -91.000 TYR 166 0.840 10.185 1.447 69.167 -99.200 -91.000 TYR 173 0.840 16.227 2.270 68.516 -99.200 -91.000 HIS 176 0.900 9.410 -3.514 67.329 -99.200 -91.000 PHE 177 1.000 19.961 -2.645 65.458 -99.200 -91.000 TRP 178 1.040 18.475 -7.227 68.403 -99.200 -91.000 TRP6 178 1.020 20.710 -7.469 67.651 -99.200 -91.000 TRP 183 1.040 21.537 -10.282 59.992 -99.200 -91.000 TRP6 183 1.020 23.029 -9.714 61.741 -99.200 -91.000 PHE 185 1.000 26.542 -1.273 55.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1za5B1 SER 201 HA -0.05 -0.11 0.21 -0.75 4.49 3.79 1za5B1 SER 201 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.87 1za5B1 SER 201 HB3 -0.04 -0.04 0.02 -0.04 3.93 3.83 1za5B1 PHE 202 H 0.15 0.04 0.07 -0.55 8.34 8.05 1za5B1 PHE 202 HA 0.03 0.13 0.64 -0.75 4.62 4.67 1za5B1 PHE 202 HB2 0.04 -0.03 0.05 -0.04 3.15 3.17 1za5B1 PHE 202 HB3 0.05 0.02 0.01 -0.04 3.06 3.09 1za5B1 PHE 202 HD2 0.06 -0.03 -0.01 -0.04 7.28 7.26 1za5B1 PHE 202 HE2 0.07 -0.09 -0.06 -0.04 7.38 7.26 1za5B1 PHE 202 HZ 0.06 0.23 -0.18 -0.04 7.32 7.40 1za5B1 GLU 203 H 0.18 0.21 0.18 -0.55 8.60 8.62 1za5B1 GLU 203 HA 0.04 0.15 0.80 -0.75 4.29 4.53 1za5B1 GLU 203 HB2 0.04 -0.02 -0.06 -0.04 2.09 2.01 1za5B1 GLU 203 HB3 0.01 0.00 -0.03 -0.04 1.99 1.93 1za5B1 GLU 203 HG2 0.02 0.07 -0.22 -0.04 2.34 2.17 1za5B1 GLU 203 HG3 0.02 0.10 -0.38 -0.04 2.34 2.04 1za5B1 LEU 204 H -0.04 0.12 0.07 -0.55 8.37 7.97 1za5B1 LEU 204 HA -0.13 0.12 0.51 -0.75 4.35 4.10 1za5B1 LEU 204 HB2 -0.21 -0.03 0.06 -0.04 1.64 1.41 1za5B1 LEU 204 HB3 -0.17 -0.05 0.12 -0.04 1.64 1.51 1za5B1 LEU 204 HG -0.34 0.18 -0.28 -0.04 1.64 1.16 1za5B1 LEU 204 HD13 -0.85 0.00 -0.12 -0.04 0.93 -0.08 1za5B1 LEU 204 HD23 -0.78 -0.03 -0.08 -0.04 0.89 -0.04 1za5B1 PRO 205 HA 0.02 -0.03 0.40 -0.51 4.44 4.32 1za5B1 PRO 205 HB2 0.08 0.04 0.02 -0.04 2.28 2.38 1za5B1 PRO 205 HB3 0.04 0.02 0.08 -0.04 2.02 2.11 1za5B1 PRO 205 HG2 0.09 -0.01 0.09 -0.04 2.03 2.16 1za5B1 PRO 205 HG3 0.07 0.04 0.08 -0.04 2.03 2.19 1za5B1 PRO 205 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 1za5B1 PRO 205 HD3 0.03 0.33 0.41 -0.04 3.65 4.38 1za5B1 ALA 206 H -0.01 0.04 0.14 -0.55 8.40 8.02 1za5B1 ALA 206 HA 0.02 -0.00 0.40 -0.75 4.34 4.00 1za5B1 ALA 206 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.38 1za5B1 LEU 207 H -0.39 0.00 0.15 -0.55 8.37 7.59 1za5B1 LEU 207 HA -0.65 0.12 0.42 -0.75 4.35 3.49 1za5B1 LEU 207 HB2 -1.22 -0.06 0.14 -0.04 1.64 0.46 1za5B1 LEU 207 HB3 -0.61 0.09 0.08 -0.04 1.64 1.15 1za5B1 LEU 207 HG -1.18 -0.04 -0.02 -0.04 1.64 0.37 1za5B1 LEU 207 HD13 -1.34 0.01 0.04 -0.04 0.93 -0.39 1za5B1 LEU 207 HD23 -0.62 -0.02 -0.08 -0.04 0.89 0.14 1za5B1 PRO 208 HA -0.25 0.09 0.47 -0.51 4.44 4.24 1za5B1 PRO 208 HB2 -0.31 0.08 0.03 -0.04 2.28 2.04 1za5B1 PRO 208 HB3 -0.17 -0.01 0.14 -0.04 2.02 1.93 1za5B1 PRO 208 HG2 -0.22 0.12 -0.13 -0.04 2.03 1.75 1za5B1 PRO 208 HG3 -0.22 0.05 0.01 -0.04 2.03 1.83 1za5B1 PRO 208 HD2 -1.20 0.11 0.14 -0.04 3.68 2.69 1za5B1 PRO 208 HD3 -0.45 0.10 0.20 -0.04 3.65 3.46 1za5B1 TYR 209 H -0.89 0.13 -0.42 -0.55 8.29 6.56 1za5B1 TYR 209 HA -0.09 0.13 0.60 -0.75 4.56 4.45 1za5B1 TYR 209 HB2 -0.09 -0.11 0.10 -0.04 3.06 2.91 1za5B1 TYR 209 HB3 -0.08 0.13 0.01 -0.04 2.98 2.99 1za5B1 TYR 209 HD2 -0.13 0.11 -0.24 -0.04 7.15 6.85 1za5B1 TYR 209 HE2 -0.15 0.20 -0.01 -0.04 6.85 6.85 1za5B1 ALA 210 H 0.08 0.14 0.14 -0.55 8.40 8.20 1za5B1 ALA 210 HA -0.05 0.12 0.49 -0.75 4.34 4.14 1za5B1 ALA 210 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1za5B1 LYS 211 H -0.06 0.18 0.19 -0.55 8.42 8.17 1za5B1 LYS 211 HA -0.10 0.15 0.36 -0.75 4.32 3.98 1za5B1 LYS 211 HB2 -0.06 0.02 0.10 -0.04 1.87 1.89 1za5B1 LYS 211 HB3 -0.09 0.07 0.16 -0.04 1.79 1.88 1za5B1 LYS 211 HG2 -0.04 -0.03 0.10 -0.04 1.46 1.45 1za5B1 LYS 211 HG3 -0.02 0.00 -0.16 -0.04 1.46 1.24 1za5B1 LYS 211 HD2 -0.04 0.05 0.02 -0.04 1.69 1.68 1za5B1 LYS 211 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.63 1za5B1 LYS 211 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.92 1za5B1 LYS 211 HE3 -0.01 -0.11 -0.07 -0.04 2.99 2.76 1za5B1 ASP 212 H -0.02 0.06 -0.30 -0.55 8.40 7.60 1za5B1 ASP 212 HA -0.00 0.14 0.80 -0.75 4.63 4.82 1za5B1 ASP 212 HB2 -0.01 0.02 0.16 -0.04 2.71 2.84 1za5B1 ASP 212 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.65 1za5B1 ALA 213 H 0.00 0.54 -0.38 -0.55 8.40 8.02 1za5B1 ALA 213 HA -0.03 0.08 0.41 -0.75 4.34 4.03 1za5B1 ALA 213 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.41 1za5B1 LEU 214 H -0.07 0.12 -0.31 -0.55 8.37 7.57 1za5B1 LEU 214 HA -0.07 0.20 0.54 -0.75 4.35 4.26 1za5B1 LEU 214 HB2 0.03 0.12 -0.02 -0.04 1.64 1.73 1za5B1 LEU 214 HB3 0.01 -0.03 0.07 -0.04 1.64 1.66 1za5B1 LEU 214 HG -0.29 -0.05 -0.10 -0.04 1.64 1.16 1za5B1 LEU 214 HD13 0.09 0.01 -0.07 -0.04 0.93 0.91 1za5B1 LEU 214 HD23 -0.70 0.03 -0.28 -0.04 0.89 -0.10 1za5B1 ALA 215 H -0.02 0.22 -0.46 -0.55 8.40 7.59 1za5B1 ALA 215 HA -0.02 -0.05 0.19 -0.75 4.34 3.70 1za5B1 ALA 215 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.39 1za5B1 PRO 216 HA -0.08 -0.05 0.24 -0.51 4.44 4.04 1za5B1 PRO 216 HB2 -0.11 0.04 0.06 -0.04 2.28 2.22 1za5B1 PRO 216 HB3 -0.09 -0.01 0.07 -0.04 2.02 1.95 1za5B1 PRO 216 HG2 -0.32 0.07 -0.07 -0.04 2.03 1.67 1za5B1 PRO 216 HG3 -0.12 0.02 0.05 -0.04 2.03 1.93 1za5B1 PRO 216 HD2 -0.61 0.15 0.37 -0.04 3.68 3.55 1za5B1 PRO 216 HD3 -0.17 0.08 0.10 -0.04 3.65 3.62 1za5B1 HIS 217 H -0.40 0.33 -0.11 -0.55 8.41 7.68 1za5B1 HIS 217 HA 0.17 0.01 0.40 -0.75 4.63 4.45 1za5B1 HIS 217 HB2 0.10 0.13 0.06 -0.04 3.26 3.51 1za5B1 HIS 217 HB3 0.21 0.03 -0.01 -0.04 3.20 3.38 1za5B1 HIS 217 HD2 0.02 0.09 -0.10 -0.04 6.97 6.94 1za5B1 HIS 217 HE1 0.12 -0.05 0.02 -0.04 7.75 7.79 1za5B1 ILE 218 H 0.16 0.53 -0.26 -0.55 8.25 8.13 1za5B1 ILE 218 HA 0.28 0.11 0.69 -0.75 4.18 4.50 1za5B1 ILE 218 HB 0.20 -0.02 -0.00 -0.04 1.89 2.03 1za5B1 ILE 218 HG12 0.46 0.07 0.00 -0.04 1.49 1.98 1za5B1 ILE 218 HG13 0.32 -0.00 -0.45 -0.04 1.21 1.03 1za5B1 ILE 218 HG23 0.34 0.01 -0.13 -0.04 0.93 1.10 1za5B1 ILE 218 HD13 0.39 -0.00 -0.06 -0.04 0.88 1.17 1za5B1 SER 219 H 0.11 0.13 0.01 -0.55 8.46 8.16 1za5B1 SER 219 HA 0.03 0.15 0.41 -0.75 4.49 4.33 1za5B1 SER 219 HB2 0.02 -0.05 0.14 -0.04 3.95 4.02 1za5B1 SER 219 HB3 -0.00 0.21 0.07 -0.04 3.93 4.17 1za5B1 ALA 220 H 0.03 0.19 0.18 -0.55 8.40 8.26 1za5B1 ALA 220 HA 0.03 0.37 0.46 -0.75 4.34 4.45 1za5B1 ALA 220 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1za5B1 GLU 221 H 0.06 0.08 -0.17 -0.55 8.60 8.03 1za5B1 GLU 221 HA 0.12 0.12 0.42 -0.75 4.29 4.19 1za5B1 GLU 221 HB2 0.08 0.03 0.07 -0.04 2.09 2.23 1za5B1 GLU 221 HB3 0.09 -0.01 -0.00 -0.04 1.99 2.03 1za5B1 GLU 221 HG2 0.27 -0.02 -0.13 -0.04 2.34 2.41 1za5B1 GLU 221 HG3 0.24 0.02 0.03 -0.04 2.34 2.59 1za5B1 THR 222 H 0.14 0.09 -0.31 -0.55 8.28 7.65 1za5B1 THR 222 HA 0.25 0.04 0.42 -0.75 4.39 4.34 1za5B1 THR 222 HB 0.23 0.15 0.05 -0.04 4.32 4.72 1za5B1 THR 222 HG23 0.36 0.06 -0.07 -0.04 1.22 1.54 1za5B1 ILE 223 H 0.15 0.45 -0.24 -0.55 8.25 8.06 1za5B1 ILE 223 HA 0.14 0.01 0.42 -0.75 4.18 4.00 1za5B1 ILE 223 HB 0.01 0.10 0.22 -0.04 1.89 2.18 1za5B1 ILE 223 HG12 0.10 0.17 0.00 -0.04 1.49 1.72 1za5B1 ILE 223 HG13 -0.00 0.17 0.07 -0.04 1.21 1.41 1za5B1 ILE 223 HG23 -0.25 -0.02 -0.05 -0.04 0.93 0.57 1za5B1 ILE 223 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 1za5B1 GLU 224 H 0.08 0.58 -0.14 -0.55 8.60 8.58 1za5B1 GLU 224 HA -0.02 -0.00 0.38 -0.75 4.29 3.90 1za5B1 GLU 224 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.12 1za5B1 GLU 224 HB3 0.03 0.13 0.21 -0.04 1.99 2.32 1za5B1 GLU 224 HG2 -0.58 0.01 -0.35 -0.04 2.34 1.38 1za5B1 GLU 224 HG3 -0.20 -0.02 0.01 -0.04 2.34 2.09 1za5B1 TYR 225 H 0.28 0.41 -0.25 -0.55 8.29 8.18 1za5B1 TYR 225 HA 0.04 0.10 0.67 -0.75 4.56 4.62 1za5B1 TYR 225 HB2 0.13 0.07 0.18 -0.04 3.06 3.39 1za5B1 TYR 225 HB3 0.13 -0.04 -0.00 -0.04 2.98 3.03 1za5B1 TYR 225 HD2 0.01 0.14 0.02 -0.04 7.15 7.28 1za5B1 TYR 225 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 1za5B1 HIS 226 H 0.45 0.88 0.18 -0.55 8.41 9.37 1za5B1 HIS 226 HA 0.23 -0.05 0.42 -0.75 4.63 4.48 1za5B1 HIS 226 HB2 0.36 0.08 0.14 -0.04 3.26 3.80 1za5B1 HIS 226 HB3 0.69 0.01 0.07 -0.04 3.20 3.93 1za5B1 HIS 226 HD2 -0.05 -0.10 0.08 -0.04 6.97 6.86 1za5B1 HIS 226 HE1 -0.40 0.01 -0.00 -0.04 7.75 7.32 1za5B1 TYR 227 H 0.36 0.51 0.04 -0.55 8.29 8.64 1za5B1 TYR 227 HA 0.37 0.06 0.71 -0.75 4.56 4.95 1za5B1 TYR 227 HB2 -0.90 -0.02 0.08 -0.04 3.06 2.18 1za5B1 TYR 227 HB3 -0.29 0.17 0.18 -0.04 2.98 2.99 1za5B1 TYR 227 HD2 -0.34 -0.01 -0.09 -0.04 7.15 6.68 1za5B1 TYR 227 HE2 -0.21 0.10 -0.08 -0.04 6.85 6.62 1za5B1 GLY 228 H 0.11 0.40 -0.02 -0.55 8.43 8.38 1za5B1 GLY 228 HA2 -0.20 0.01 0.36 -0.51 4.01 3.67 1za5B1 GLY 228 HA3 -0.07 0.13 0.39 -0.51 4.01 3.95 1za5B1 LYS 229 H -0.04 0.29 -0.33 -0.55 8.42 7.79 1za5B1 LYS 229 HA -0.17 0.20 1.04 -0.75 4.32 4.63 1za5B1 LYS 229 HB2 -0.12 0.11 0.24 -0.04 1.87 2.06 1za5B1 LYS 229 HB3 -0.20 -0.06 0.02 -0.04 1.79 1.51 1za5B1 LYS 229 HG2 -0.18 0.05 -0.12 -0.04 1.46 1.17 1za5B1 LYS 229 HG3 -0.26 0.12 -0.04 -0.04 1.46 1.24 1za5B1 LYS 229 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1za5B1 LYS 229 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.52 1za5B1 LYS 229 HE2 -0.11 -0.03 -0.03 -0.04 2.99 2.78 1za5B1 LYS 229 HE3 -0.20 0.02 -0.05 -0.04 2.99 2.72 1za5B1 HIS 230 H -0.04 0.60 0.18 -0.55 8.41 8.60 1za5B1 HIS 230 HA -0.51 0.00 0.41 -0.75 4.63 3.78 1za5B1 HIS 230 HB2 -0.11 0.29 0.34 -0.04 3.26 3.74 1za5B1 HIS 230 HB3 -0.55 -0.03 0.02 -0.04 3.20 2.60 1za5B1 HIS 230 HD2 -0.28 -0.00 -0.00 -0.04 6.97 6.64 1za5B1 HIS 230 HE1 -0.07 -0.02 -0.04 -0.04 7.75 7.56 1za5B1 HIS 231 H 0.02 0.61 0.10 -0.55 8.41 8.60 1za5B1 HIS 231 HA -0.20 -0.00 0.38 -0.75 4.63 4.05 1za5B1 HIS 231 HB2 0.15 0.07 0.23 -0.04 3.26 3.68 1za5B1 HIS 231 HB3 -0.16 0.21 0.17 -0.04 3.20 3.37 1za5B1 HIS 231 HD2 0.10 -0.12 0.08 -0.04 6.97 6.99 1za5B1 HIS 231 HE1 0.44 0.01 -0.16 -0.04 7.75 8.00 1za5B1 GLN 232 H -0.22 0.31 -0.41 -0.55 8.47 7.61 1za5B1 GLN 232 HA -0.22 -0.01 0.35 -0.75 4.36 3.73 1za5B1 GLN 232 HB2 -0.28 0.06 0.04 -0.04 2.15 1.93 1za5B1 GLN 232 HB3 -0.20 0.12 -0.08 -0.04 2.02 1.82 1za5B1 GLN 232 HG2 -0.14 0.05 0.02 -0.04 2.40 2.29 1za5B1 GLN 232 HG3 -0.12 -0.07 -0.27 -0.04 2.39 1.89 1za5B1 GLN 232 HE21 -0.08 -0.02 0.04 -0.04 6.97 6.87 1za5B1 GLN 232 HE22 -0.08 -0.09 0.06 -0.04 7.69 7.54 1za5B1 THR 233 H -0.28 0.60 -0.29 -0.55 8.28 7.76 1za5B1 THR 233 HA -0.10 -0.02 0.44 -0.75 4.39 3.96 1za5B1 THR 233 HB -0.39 0.14 0.18 -0.04 4.32 4.21 1za5B1 THR 233 HG23 -0.06 -0.04 -0.07 -0.04 1.22 1.00 1za5B1 TYR 234 H -0.37 0.53 -0.16 -0.55 8.29 7.74 1za5B1 TYR 234 HA 0.02 -0.04 0.41 -0.75 4.56 4.19 1za5B1 TYR 234 HB2 0.04 0.15 0.06 -0.04 3.06 3.27 1za5B1 TYR 234 HB3 0.04 -0.02 0.05 -0.04 2.98 3.01 1za5B1 TYR 234 HD2 -0.19 -0.02 -0.07 -0.04 7.15 6.83 1za5B1 TYR 234 HE2 -0.61 -0.05 -0.10 -0.04 6.85 6.05 1za5B1 VAL 235 H 0.07 0.47 -0.27 -0.55 8.24 7.95 1za5B1 VAL 235 HA 0.07 0.00 0.34 -0.75 4.13 3.79 1za5B1 VAL 235 HB -0.02 0.21 0.14 -0.04 2.12 2.40 1za5B1 VAL 235 HG13 0.07 -0.06 -0.33 -0.04 0.97 0.61 1za5B1 VAL 235 HG23 0.01 0.04 -0.07 -0.04 0.95 0.89 1za5B1 THR 236 H 0.00 0.50 -0.07 -0.55 8.28 8.17 1za5B1 THR 236 HA 0.03 0.03 0.41 -0.75 4.39 4.10 1za5B1 THR 236 HB -0.01 0.06 0.14 -0.04 4.32 4.47 1za5B1 THR 236 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 1za5B1 ASN 237 H 0.05 0.76 -0.11 -0.55 8.53 8.68 1za5B1 ASN 237 HA 0.05 -0.03 0.37 -0.75 4.76 4.39 1za5B1 ASN 237 HB2 0.12 0.13 0.20 -0.04 2.88 3.29 1za5B1 ASN 237 HB3 0.08 -0.09 -0.02 -0.04 2.79 2.72 1za5B1 ASN 237 HD21 0.12 -0.05 -0.07 -0.04 7.03 6.98 1za5B1 ASN 237 HD22 0.22 -0.04 -0.05 -0.04 7.74 7.82 1za5B1 LEU 238 H 0.06 0.67 -0.15 -0.55 8.37 8.40 1za5B1 LEU 238 HA 0.02 -0.07 0.35 -0.75 4.35 3.90 1za5B1 LEU 238 HB2 -0.03 0.00 -0.01 -0.04 1.64 1.56 1za5B1 LEU 238 HB3 0.02 0.16 0.12 -0.04 1.64 1.90 1za5B1 LEU 238 HG 0.04 0.01 -0.27 -0.04 1.64 1.37 1za5B1 LEU 238 HD13 -0.12 -0.04 0.00 -0.04 0.93 0.73 1za5B1 LEU 238 HD23 -0.56 -0.00 -0.07 -0.04 0.89 0.22 1za5B1 ASN 239 H 0.10 0.59 -0.10 -0.55 8.53 8.57 1za5B1 ASN 239 HA 0.16 -0.01 0.40 -0.75 4.76 4.56 1za5B1 ASN 239 HB2 0.08 0.11 0.18 -0.04 2.88 3.21 1za5B1 ASN 239 HB3 0.08 -0.04 0.02 -0.04 2.79 2.80 1za5B1 ASN 239 HD21 0.13 0.43 0.07 -0.04 7.03 7.62 1za5B1 ASN 239 HD22 0.07 -0.07 -0.01 -0.04 7.74 7.69 1za5B1 ASN 240 H 0.06 0.62 -0.12 -0.55 8.53 8.54 1za5B1 ASN 240 HA 0.05 -0.02 0.41 -0.75 4.76 4.45 1za5B1 ASN 240 HB2 0.05 0.15 0.21 -0.04 2.88 3.25 1za5B1 ASN 240 HB3 0.04 -0.07 -0.00 -0.04 2.79 2.71 1za5B1 ASN 240 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.91 1za5B1 ASN 240 HD22 0.03 -0.04 -0.04 -0.04 7.74 7.64 1za5B1 LEU 241 H 0.06 0.59 -0.06 -0.55 8.37 8.42 1za5B1 LEU 241 HA 0.06 0.03 0.45 -0.75 4.35 4.14 1za5B1 LEU 241 HB2 0.04 0.10 0.08 -0.04 1.64 1.81 1za5B1 LEU 241 HB3 0.05 -0.13 0.01 -0.04 1.64 1.53 1za5B1 LEU 241 HG 0.05 0.18 0.05 -0.04 1.64 1.87 1za5B1 LEU 241 HD13 0.03 -0.07 -0.26 -0.04 0.93 0.60 1za5B1 LEU 241 HD23 0.05 -0.03 -0.00 -0.04 0.89 0.87 1za5B1 ILE 242 H 0.10 0.55 -0.15 -0.55 8.25 8.19 1za5B1 ILE 242 HA 0.20 0.08 0.76 -0.75 4.18 4.46 1za5B1 ILE 242 HB 0.27 -0.23 0.00 -0.04 1.89 1.90 1za5B1 ILE 242 HG12 0.16 0.27 0.06 -0.04 1.49 1.94 1za5B1 ILE 242 HG13 0.15 -0.04 -0.31 -0.04 1.21 0.97 1za5B1 ILE 242 HG23 0.04 0.03 -0.05 -0.04 0.93 0.90 1za5B1 ILE 242 HD13 0.33 -0.02 -0.18 -0.04 0.88 0.97 1za5B1 LYS 243 H 0.09 0.36 -0.28 -0.55 8.42 8.03 1za5B1 LYS 243 HA 0.07 -0.06 0.46 -0.75 4.32 4.03 1za5B1 LYS 243 HB2 0.06 0.15 0.18 -0.04 1.87 2.22 1za5B1 LYS 243 HB3 0.05 0.10 0.16 -0.04 1.79 2.06 1za5B1 LYS 243 HG2 0.04 -0.02 -0.17 -0.04 1.46 1.26 1za5B1 LYS 243 HG3 0.04 -0.05 0.06 -0.04 1.46 1.47 1za5B1 LYS 243 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1za5B1 LYS 243 HD3 0.03 0.01 0.01 -0.04 1.68 1.70 1za5B1 LYS 243 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1za5B1 LYS 243 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1za5B1 GLY 244 H 0.05 0.10 0.25 -0.55 8.43 8.28 1za5B1 GLY 244 HA2 0.03 -0.03 0.39 -0.51 4.01 3.89 1za5B1 GLY 244 HA3 0.03 0.06 0.46 -0.51 4.01 4.05 1za5B1 THR 245 H 0.08 0.47 -0.16 -0.55 8.28 8.13 1za5B1 THR 245 HA 0.02 0.24 0.94 -0.75 4.39 4.83 1za5B1 THR 245 HB 0.05 -0.15 0.20 -0.04 4.32 4.38 1za5B1 THR 245 HG23 0.13 0.08 -0.15 -0.04 1.22 1.24 1za5B1 ALA 246 H -0.16 0.19 0.16 -0.55 8.40 8.04 1za5B1 ALA 246 HA -0.06 0.14 0.51 -0.75 4.34 4.17 1za5B1 ALA 246 HB3 -0.22 0.02 0.10 -0.04 1.41 1.27 1za5B1 PHE 247 H 0.04 0.04 -0.37 -0.55 8.34 7.49 1za5B1 PHE 247 HA 0.06 0.15 0.57 -0.75 4.62 4.64 1za5B1 PHE 247 HB2 0.08 0.03 0.03 -0.04 3.15 3.25 1za5B1 PHE 247 HB3 0.10 0.04 -0.03 -0.04 3.06 3.13 1za5B1 PHE 247 HD2 0.05 0.03 -0.03 -0.04 7.28 7.30 1za5B1 PHE 247 HE2 0.04 0.04 -0.08 -0.04 7.38 7.34 1za5B1 PHE 247 HZ 0.04 0.10 0.03 -0.04 7.32 7.45 1za5B1 GLU 248 H 0.14 0.21 -0.22 -0.55 8.60 8.17 1za5B1 GLU 248 HA 0.12 0.05 0.27 -0.75 4.29 3.98 1za5B1 GLU 248 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 1za5B1 GLU 248 HB3 0.03 0.03 0.01 -0.04 1.99 2.01 1za5B1 GLU 248 HG2 0.09 0.09 0.08 -0.04 2.34 2.56 1za5B1 GLU 248 HG3 0.08 0.28 0.20 -0.04 2.34 2.86 1za5B1 GLY 249 H 0.05 0.09 -0.22 -0.55 8.43 7.80 1za5B1 GLY 249 HA2 -0.01 0.15 0.49 -0.51 4.01 4.13 1za5B1 GLY 249 HA3 0.02 -0.06 0.28 -0.51 4.01 3.74 1za5B1 LYS 250 H 0.14 0.56 -0.46 -0.55 8.42 8.11 1za5B1 LYS 250 HA 0.10 0.04 0.64 -0.75 4.32 4.34 1za5B1 LYS 250 HB2 0.26 0.15 0.06 -0.04 1.87 2.30 1za5B1 LYS 250 HB3 0.17 -0.12 -0.01 -0.04 1.79 1.79 1za5B1 LYS 250 HG2 0.11 0.03 -0.04 -0.04 1.46 1.52 1za5B1 LYS 250 HG3 0.17 -0.02 -0.03 -0.04 1.46 1.54 1za5B1 LYS 250 HD2 0.08 -0.06 -0.03 -0.04 1.69 1.64 1za5B1 LYS 250 HD3 0.07 0.03 -0.16 -0.04 1.68 1.58 1za5B1 LYS 250 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1za5B1 LYS 250 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1za5B1 SER 251 H 0.12 0.04 0.14 -0.55 8.46 8.22 1za5B1 SER 251 HA 0.24 0.20 0.46 -0.75 4.49 4.64 1za5B1 SER 251 HB2 0.16 -0.02 0.16 -0.04 3.95 4.21 1za5B1 SER 251 HB3 0.11 0.12 0.13 -0.04 3.93 4.26 1za5B1 LEU 252 H 0.29 0.18 0.15 -0.55 8.37 8.45 1za5B1 LEU 252 HA -0.06 0.14 0.39 -0.75 4.35 4.07 1za5B1 LEU 252 HB2 0.20 0.05 0.17 -0.04 1.64 2.02 1za5B1 LEU 252 HB3 0.25 -0.02 0.08 -0.04 1.64 1.91 1za5B1 LEU 252 HG 0.04 0.03 -0.02 -0.04 1.64 1.66 1za5B1 LEU 252 HD13 -0.63 0.01 0.04 -0.04 0.93 0.31 1za5B1 LEU 252 HD23 0.19 0.00 -0.05 -0.04 0.89 0.99 1za5B1 GLU 253 H 0.08 0.11 -0.06 -0.55 8.60 8.19 1za5B1 GLU 253 HA -0.24 0.09 0.32 -0.75 4.29 3.71 1za5B1 GLU 253 HB2 -0.00 -0.04 0.02 -0.04 2.09 2.03 1za5B1 GLU 253 HB3 -0.13 0.11 -0.02 -0.04 1.99 1.91 1za5B1 GLU 253 HG2 -0.03 0.09 0.01 -0.04 2.34 2.37 1za5B1 GLU 253 HG3 -0.33 0.02 0.01 -0.04 2.34 1.99 1za5B1 GLU 254 H 0.05 0.01 -0.44 -0.55 8.60 7.67 1za5B1 GLU 254 HA 0.02 0.10 0.34 -0.75 4.29 4.01 1za5B1 GLU 254 HB2 0.10 0.02 0.06 -0.04 2.09 2.22 1za5B1 GLU 254 HB3 0.10 0.06 -0.06 -0.04 1.99 2.05 1za5B1 GLU 254 HG2 0.04 0.07 0.00 -0.04 2.34 2.41 1za5B1 GLU 254 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.27 1za5B1 ILE 255 H 0.06 0.45 -0.29 -0.55 8.25 7.91 1za5B1 ILE 255 HA 0.12 0.04 0.34 -0.75 4.18 3.92 1za5B1 ILE 255 HB -0.09 0.09 0.07 -0.04 1.89 1.92 1za5B1 ILE 255 HG12 0.25 -0.09 -0.05 -0.04 1.49 1.56 1za5B1 ILE 255 HG13 0.18 0.24 -0.11 -0.04 1.21 1.47 1za5B1 ILE 255 HG23 -0.45 -0.03 -0.19 -0.04 0.93 0.22 1za5B1 ILE 255 HD13 0.16 0.02 -0.12 -0.04 0.88 0.90 1za5B1 ILE 256 H -0.09 0.54 -0.16 -0.55 8.25 7.98 1za5B1 ILE 256 HA -0.11 -0.05 0.32 -0.75 4.18 3.59 1za5B1 ILE 256 HB -0.21 0.13 0.08 -0.04 1.89 1.84 1za5B1 ILE 256 HG12 -0.38 -0.09 -0.19 -0.04 1.49 0.78 1za5B1 ILE 256 HG13 -0.21 0.19 -0.09 -0.04 1.21 1.06 1za5B1 ILE 256 HG23 -0.21 -0.01 -0.19 -0.04 0.93 0.48 1za5B1 ILE 256 HD13 -0.35 -0.00 -0.16 -0.04 0.88 0.33 1za5B1 ARG 257 H -0.02 0.38 -0.40 -0.55 8.46 7.87 1za5B1 ARG 257 HA 0.02 0.10 0.57 -0.75 4.34 4.27 1za5B1 ARG 257 HB2 -0.00 0.04 0.05 -0.04 1.90 1.95 1za5B1 ARG 257 HB3 -0.01 -0.05 0.11 -0.04 1.80 1.81 1za5B1 ARG 257 HG2 -0.08 0.04 -0.06 -0.04 1.67 1.53 1za5B1 ARG 257 HG3 -0.10 0.10 -0.01 -0.04 1.67 1.62 1za5B1 ARG 257 HD2 -0.05 -0.10 -0.05 -0.04 3.22 2.98 1za5B1 ARG 257 HD3 -0.05 -0.04 0.00 -0.04 3.22 3.09 1za5B1 SER 258 H 0.09 0.34 -0.41 -0.55 8.46 7.93 1za5B1 SER 258 HA 0.08 0.18 0.92 -0.75 4.49 4.92 1za5B1 SER 258 HB2 0.16 -0.10 0.16 -0.04 3.95 4.12 1za5B1 SER 258 HB3 0.10 -0.00 -0.11 -0.04 3.93 3.88 1za5B1 SER 259 H 0.12 0.30 -0.03 -0.55 8.46 8.30 1za5B1 SER 259 HA 0.19 0.17 0.97 -0.75 4.49 5.06 1za5B1 SER 259 HB2 -0.17 -0.18 0.05 -0.04 3.95 3.61 1za5B1 SER 259 HB3 -0.45 0.03 -0.10 -0.04 3.93 3.36 1za5B1 GLU 260 H 0.07 0.20 0.20 -0.55 8.60 8.52 1za5B1 GLU 260 HA -0.07 0.21 0.68 -0.75 4.29 4.36 1za5B1 GLU 260 HB2 -0.05 -0.09 0.16 -0.04 2.09 2.06 1za5B1 GLU 260 HB3 -0.05 0.17 -0.14 -0.04 1.99 1.93 1za5B1 GLU 260 HG2 0.06 -0.00 -0.04 -0.04 2.34 2.31 1za5B1 GLU 260 HG3 0.03 -0.06 -0.20 -0.04 2.34 2.07 1za5B1 GLY 261 H -0.00 0.19 0.14 -0.55 8.43 8.21 1za5B1 GLY 261 HA2 0.05 0.10 0.36 -0.51 4.01 4.01 1za5B1 GLY 261 HA3 0.05 0.06 0.43 -0.51 4.01 4.03 1za5B1 GLY 262 H 0.05 0.19 0.21 -0.55 8.43 8.34 1za5B1 GLY 262 HA2 0.06 0.04 0.38 -0.51 4.01 3.99 1za5B1 GLY 262 HA3 0.05 0.11 0.34 -0.51 4.01 4.01 1za5B1 VAL 263 H 0.02 0.19 -0.05 -0.55 8.24 7.85 1za5B1 VAL 263 HA -0.06 0.09 0.38 -0.75 4.13 3.78 1za5B1 VAL 263 HB -0.12 0.03 0.11 -0.04 2.12 2.10 1za5B1 VAL 263 HG13 -0.60 0.02 -0.14 -0.04 0.97 0.21 1za5B1 VAL 263 HG23 0.01 0.00 0.01 -0.04 0.95 0.92 1za5B1 PHE 264 H 0.10 0.34 -0.45 -0.55 8.34 7.77 1za5B1 PHE 264 HA -0.13 0.10 0.27 -0.75 4.62 4.10 1za5B1 PHE 264 HB2 -0.08 0.07 -0.55 -0.04 3.15 2.54 1za5B1 PHE 264 HB3 -0.05 -0.03 -0.24 -0.04 3.06 2.70 1za5B1 PHE 264 HD2 -0.07 0.08 -0.14 -0.04 7.28 7.11 1za5B1 PHE 264 HE2 -0.08 0.02 -0.11 -0.04 7.38 7.17 1za5B1 PHE 264 HZ -0.10 -0.09 -0.03 -0.04 7.32 7.06 1za5B1 ASN 265 H 0.13 0.57 -0.17 -0.55 8.53 8.51 1za5B1 ASN 265 HA -0.10 0.01 0.31 -0.75 4.76 4.23 1za5B1 ASN 265 HB2 0.05 0.05 0.09 -0.04 2.88 3.03 1za5B1 ASN 265 HB3 -0.01 -0.03 -0.06 -0.04 2.79 2.66 1za5B1 ASN 265 HD21 0.10 -0.04 -0.07 -0.04 7.03 6.98 1za5B1 ASN 265 HD22 0.09 -0.01 -0.11 -0.04 7.74 7.68 1za5B1 ASN 266 H -0.05 0.58 -0.23 -0.55 8.53 8.28 1za5B1 ASN 266 HA -0.04 0.02 0.56 -0.75 4.76 4.54 1za5B1 ASN 266 HB2 -0.02 0.12 0.10 -0.04 2.88 3.05 1za5B1 ASN 266 HB3 0.03 0.09 0.07 -0.04 2.79 2.94 1za5B1 ASN 266 HD21 0.09 -0.08 -0.03 -0.04 7.03 6.98 1za5B1 ASN 266 HD22 0.04 0.26 -0.01 -0.04 7.74 7.99 1za5B1 ALA 267 H -0.19 0.60 -0.09 -0.55 8.40 8.18 1za5B1 ALA 267 HA -0.20 0.01 0.39 -0.75 4.34 3.79 1za5B1 ALA 267 HB3 -0.26 0.02 0.04 -0.04 1.41 1.17 1za5B1 ALA 268 H -0.50 0.78 -0.09 -0.55 8.40 8.04 1za5B1 ALA 268 HA -0.27 -0.03 0.40 -0.75 4.34 3.68 1za5B1 ALA 268 HB3 -0.72 0.03 0.05 -0.04 1.41 0.73 1za5B1 HIS 269 H -0.15 0.44 -0.30 -0.55 8.41 7.86 1za5B1 HIS 269 HA -0.11 0.01 0.41 -0.75 4.63 4.18 1za5B1 HIS 269 HB2 -0.39 0.31 0.26 -0.04 3.26 3.40 1za5B1 HIS 269 HB3 -0.79 -0.04 -0.04 -0.04 3.20 2.29 1za5B1 HIS 269 HD2 -1.09 -0.01 -0.05 -0.04 6.97 5.77 1za5B1 HIS 269 HE1 -0.86 -0.00 -0.10 -0.04 7.75 6.75 1za5B1 VAL 270 H 0.03 0.59 -0.21 -0.55 8.24 8.10 1za5B1 VAL 270 HA 0.24 0.01 0.42 -0.75 4.13 4.04 1za5B1 VAL 270 HB 0.00 0.10 0.14 -0.04 2.12 2.33 1za5B1 VAL 270 HG13 0.14 -0.02 -0.13 -0.04 0.97 0.93 1za5B1 VAL 270 HG23 0.11 0.07 -0.13 -0.04 0.95 0.96 1za5B1 TRP 271 H 0.18 0.53 -0.13 -0.55 7.97 8.01 1za5B1 TRP 271 HA 0.06 0.02 0.39 -0.75 4.62 4.34 1za5B1 TRP 271 HB2 -0.09 0.03 0.07 -0.04 3.23 3.20 1za5B1 TRP 271 HB3 -0.13 0.08 0.10 -0.04 3.23 3.24 1za5B1 TRP 271 HD1 0.02 -0.08 -0.02 -0.04 7.22 7.10 1za5B1 TRP 271 HE1 0.07 -0.00 -0.02 -0.04 10.20 10.21 1za5B1 TRP 271 HE3 -0.13 0.07 -0.34 -0.04 7.59 7.15 1za5B1 TRP 271 HZ2 0.04 0.05 -0.04 -0.04 7.44 7.45 1za5B1 TRP 271 HZ3 -0.33 -0.02 -0.11 -0.04 7.13 6.63 1za5B1 TRP 271 HH2 -0.63 0.06 -0.07 -0.04 7.19 6.51 1za5B1 ASN 272 H 0.14 0.80 -0.04 -0.55 8.53 8.88 1za5B1 ASN 272 HA 0.06 -0.02 0.31 -0.75 4.76 4.36 1za5B1 ASN 272 HB2 -0.51 0.07 0.10 -0.04 2.88 2.50 1za5B1 ASN 272 HB3 -2.29 -0.09 -0.10 -0.04 2.79 0.28 1za5B1 ASN 272 HD21 -0.30 0.25 -0.24 -0.04 7.03 6.70 1za5B1 ASN 272 HD22 -1.37 -0.09 -0.15 -0.04 7.74 6.09 1za5B1 HIS 273 H -0.05 0.59 -0.24 -0.55 8.41 8.16 1za5B1 HIS 273 HA -0.21 -0.02 0.50 -0.75 4.63 4.15 1za5B1 HIS 273 HB2 -0.91 0.19 0.17 -0.04 3.26 2.67 1za5B1 HIS 273 HB3 -0.81 -0.06 0.00 -0.04 3.20 2.29 1za5B1 HIS 273 HD2 -0.54 -0.03 -0.02 -0.04 6.97 6.34 1za5B1 HIS 273 HE1 -1.10 -0.05 -0.03 -0.04 7.75 6.53 1za5B1 THR 274 H 0.05 0.56 -0.07 -0.55 8.28 8.27 1za5B1 THR 274 HA 0.47 0.02 0.41 -0.75 4.39 4.54 1za5B1 THR 274 HB -0.07 0.10 0.17 -0.04 4.32 4.47 1za5B1 THR 274 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.12 1za5B1 PHE 275 H -0.18 0.52 -0.26 -0.55 8.34 7.86 1za5B1 PHE 275 HA -0.18 0.03 0.37 -0.75 4.62 4.09 1za5B1 PHE 275 HB2 -1.21 0.02 0.03 -0.04 3.15 1.95 1za5B1 PHE 275 HB3 -0.31 0.12 0.07 -0.04 3.06 2.91 1za5B1 PHE 275 HD2 -0.00 0.00 -0.19 -0.04 7.28 7.05 1za5B1 PHE 275 HE2 0.28 -0.04 -0.30 -0.04 7.38 7.28 1za5B1 PHE 275 HZ 0.27 -0.03 -0.79 -0.04 7.32 6.73 1za5B1 TYR 276 H 0.05 0.49 -0.17 -0.55 8.29 8.11 1za5B1 TYR 276 HA -0.03 0.01 0.38 -0.75 4.56 4.17 1za5B1 TYR 276 HB2 0.09 -0.00 0.07 -0.04 3.06 3.17 1za5B1 TYR 276 HB3 -0.49 0.13 0.25 -0.04 2.98 2.82 1za5B1 TYR 276 HD2 -0.93 0.08 -0.06 -0.04 7.15 6.20 1za5B1 TYR 276 HE2 -0.30 -0.03 0.03 -0.04 6.85 6.51 1za5B1 TRP 277 H -0.19 0.63 -0.09 -0.55 7.97 7.77 1za5B1 TRP 277 HA -0.12 -0.02 0.39 -0.75 4.62 4.11 1za5B1 TRP 277 HB2 -0.06 0.15 0.10 -0.04 3.23 3.38 1za5B1 TRP 277 HB3 -0.16 -0.07 0.07 -0.04 3.23 3.03 1za5B1 TRP 277 HD1 0.37 0.02 -0.11 -0.04 7.22 7.45 1za5B1 TRP 277 HE1 0.83 -0.05 -0.07 -0.04 10.20 10.86 1za5B1 TRP 277 HE3 0.02 0.05 -0.01 -0.04 7.59 7.61 1za5B1 TRP 277 HZ2 -0.04 -0.02 -0.33 -0.04 7.44 7.00 1za5B1 TRP 277 HZ3 0.22 0.00 -0.06 -0.04 7.13 7.25 1za5B1 TRP 277 HH2 0.17 -0.06 -0.08 -0.04 7.19 7.17 1za5B1 ASN 278 H -0.22 0.36 -0.35 -0.55 8.53 7.77 1za5B1 ASN 278 HA -0.32 0.09 0.66 -0.75 4.76 4.44 1za5B1 ASN 278 HB2 -1.14 0.13 0.15 -0.04 2.88 1.98 1za5B1 ASN 278 HB3 -2.22 -0.10 0.10 -0.04 2.79 0.53 1za5B1 ASN 278 HD21 -0.20 -0.03 0.02 -0.04 7.03 6.78 1za5B1 ASN 278 HD22 -0.36 -0.00 0.11 -0.04 7.74 7.45 1za5B1 CYS 279 H -0.29 0.37 -0.27 -0.55 8.50 7.76 1za5B1 CYS 279 HA -0.04 0.02 0.62 -0.75 4.58 4.42 1za5B1 CYS 279 HB2 -0.10 0.23 0.23 -0.04 2.97 3.28 1za5B1 CYS 279 HB3 -0.06 -0.12 0.22 -0.04 2.97 2.96 1za5B1 LEU 280 H -0.12 0.30 -0.51 -0.55 8.37 7.49 1za5B1 LEU 280 HA -0.27 0.27 0.88 -0.75 4.35 4.48 1za5B1 LEU 280 HB2 -0.01 0.04 0.01 -0.04 1.64 1.65 1za5B1 LEU 280 HB3 -0.18 -0.06 0.04 -0.04 1.64 1.39 1za5B1 LEU 280 HG -0.34 0.21 -0.09 -0.04 1.64 1.38 1za5B1 LEU 280 HD13 -0.27 -0.05 -0.06 -0.04 0.93 0.51 1za5B1 LEU 280 HD23 -0.20 0.01 -0.15 -0.04 0.89 0.51 1za5B1 ALA 281 H -0.25 0.46 0.25 -0.55 8.40 8.31 1za5B1 ALA 281 HA -0.36 0.02 0.43 -0.75 4.34 3.68 1za5B1 ALA 281 HB3 -0.07 0.04 -0.06 -0.04 1.41 1.27 1za5B1 PRO 282 HA -0.08 0.13 0.57 -0.51 4.44 4.55 1za5B1 PRO 282 HB2 -0.05 -0.02 0.02 -0.04 2.28 2.19 1za5B1 PRO 282 HB3 -0.06 0.16 0.18 -0.04 2.02 2.26 1za5B1 PRO 282 HG2 -0.08 -0.07 0.07 -0.04 2.03 1.92 1za5B1 PRO 282 HG3 -0.26 0.00 -0.13 -0.04 2.03 1.60 1za5B1 PRO 282 HD2 -0.07 0.11 0.18 -0.04 3.68 3.86 1za5B1 PRO 282 HD3 -0.37 0.12 0.13 -0.04 3.65 3.50 1za5B1 ASN 283 H -0.01 0.13 0.18 -0.55 8.53 8.29 1za5B1 ASN 283 HA 0.01 0.01 0.36 -0.75 4.76 4.39 1za5B1 ASN 283 HB2 -0.01 0.15 -0.09 -0.04 2.88 2.89 1za5B1 ASN 283 HB3 0.00 -0.03 0.20 -0.04 2.79 2.92 1za5B1 ASN 283 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 1za5B1 ASN 283 HD22 -0.00 0.02 -0.05 -0.04 7.74 7.67 1za5B1 ALA 284 H -0.04 0.12 -0.28 -0.55 8.40 7.66 1za5B1 ALA 284 HA 0.02 0.09 0.78 -0.75 4.34 4.48 1za5B1 ALA 284 HB3 -0.08 0.06 -0.10 -0.04 1.41 1.24 1za5B1 GLY 285 H -0.13 0.56 0.01 -0.55 8.43 8.33 1za5B1 GLY 285 HA2 -0.08 0.04 0.32 -0.51 4.01 3.78 1za5B1 GLY 285 HA3 -0.03 0.06 0.37 -0.51 4.01 3.90 1za5B1 GLY 286 H 0.14 0.09 0.16 -0.55 8.43 8.27 1za5B1 GLY 286 HA2 0.08 -0.06 0.33 -0.51 4.01 3.86 1za5B1 GLY 286 HA3 0.08 0.10 0.44 -0.51 4.01 4.12 1za5B1 GLU 287 H -0.12 0.08 0.15 -0.55 8.60 8.17 1za5B1 GLU 287 HA -0.97 0.13 0.66 -0.75 4.29 3.35 1za5B1 GLU 287 HB2 -0.27 -0.06 0.08 -0.04 2.09 1.80 1za5B1 GLU 287 HB3 -0.30 -0.00 0.10 -0.04 1.99 1.74 1za5B1 GLU 287 HG2 -0.71 0.22 -0.03 -0.04 2.34 1.78 1za5B1 GLU 287 HG3 -1.37 -0.06 0.05 -0.04 2.34 0.91 1za5B1 PRO 288 HA -0.74 0.12 0.49 -0.51 4.44 3.80 1za5B1 PRO 288 HB2 -0.77 -0.03 0.00 -0.04 2.28 1.44 1za5B1 PRO 288 HB3 -2.34 0.06 0.05 -0.04 2.02 -0.25 1za5B1 PRO 288 HG2 -0.83 -0.05 -0.04 -0.04 2.03 1.07 1za5B1 PRO 288 HG3 -1.38 0.05 -0.04 -0.04 2.03 0.62 1za5B1 PRO 288 HD2 -2.23 -0.01 0.21 -0.04 3.68 1.60 1za5B1 PRO 288 HD3 -1.87 0.27 0.16 -0.04 3.65 2.17 1za5B1 THR 289 H -0.28 0.16 0.17 -0.55 8.28 7.79 1za5B1 THR 289 HA -0.20 0.20 0.76 -0.75 4.39 4.40 1za5B1 THR 289 HB -0.10 -0.12 0.19 -0.04 4.32 4.25 1za5B1 THR 289 HG23 -0.14 0.05 -0.13 -0.04 1.22 0.96 1za5B1 GLY 290 H -0.08 0.17 0.13 -0.55 8.43 8.10 1za5B1 GLY 290 HA2 -0.05 0.11 0.35 -0.51 4.01 3.91 1za5B1 GLY 290 HA3 -0.05 0.07 0.42 -0.51 4.01 3.94 1za5B1 LYS 291 H -0.02 0.19 0.19 -0.55 8.42 8.22 1za5B1 LYS 291 HA -0.02 0.06 0.37 -0.75 4.32 3.98 1za5B1 LYS 291 HB2 -0.00 0.01 0.14 -0.04 1.87 1.98 1za5B1 LYS 291 HB3 0.00 0.10 0.02 -0.04 1.79 1.87 1za5B1 LYS 291 HG2 -0.00 0.03 0.05 -0.04 1.46 1.49 1za5B1 LYS 291 HG3 -0.01 -0.10 0.11 -0.04 1.46 1.42 1za5B1 LYS 291 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1za5B1 LYS 291 HD3 0.01 0.09 0.01 -0.04 1.68 1.75 1za5B1 LYS 291 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1za5B1 LYS 291 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 1za5B1 VAL 292 H -0.04 0.16 -0.11 -0.55 8.24 7.70 1za5B1 VAL 292 HA -0.01 0.12 0.36 -0.75 4.13 3.84 1za5B1 VAL 292 HB -0.13 0.04 0.08 -0.04 2.12 2.07 1za5B1 VAL 292 HG13 -0.08 0.01 -0.17 -0.04 0.97 0.69 1za5B1 VAL 292 HG23 0.09 0.03 -0.03 -0.04 0.95 0.99 1za5B1 ALA 293 H -0.17 0.33 -0.46 -0.55 8.40 7.55 1za5B1 ALA 293 HA -0.21 0.01 0.22 -0.75 4.34 3.61 1za5B1 ALA 293 HB3 -0.19 0.04 -0.28 -0.04 1.41 0.94 1za5B1 GLU 294 H -0.06 0.46 -0.30 -0.55 8.60 8.15 1za5B1 GLU 294 HA -0.02 0.01 0.35 -0.75 4.29 3.87 1za5B1 GLU 294 HB2 -0.02 0.11 0.08 -0.04 2.09 2.22 1za5B1 GLU 294 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.91 1za5B1 GLU 294 HG2 -0.03 -0.05 -0.04 -0.04 2.34 2.18 1za5B1 GLU 294 HG3 -0.04 0.22 -0.09 -0.04 2.34 2.39 1za5B1 ALA 295 H -0.02 0.61 -0.12 -0.55 8.40 8.32 1za5B1 ALA 295 HA 0.01 0.03 0.39 -0.75 4.34 4.02 1za5B1 ALA 295 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1za5B1 ILE 296 H -0.01 0.65 -0.17 -0.55 8.25 8.17 1za5B1 ILE 296 HA 0.22 0.02 0.37 -0.75 4.18 4.04 1za5B1 ILE 296 HB -0.03 0.10 0.05 -0.04 1.89 1.97 1za5B1 ILE 296 HG12 -0.26 -0.03 -0.05 -0.04 1.49 1.10 1za5B1 ILE 296 HG13 -0.09 0.15 -0.01 -0.04 1.21 1.22 1za5B1 ILE 296 HG23 0.07 -0.04 -0.26 -0.04 0.93 0.66 1za5B1 ILE 296 HD13 -0.32 -0.02 -0.10 -0.04 0.88 0.39 1za5B1 ALA 297 H 0.04 0.62 -0.22 -0.55 8.40 8.29 1za5B1 ALA 297 HA 0.11 -0.13 -0.02 -0.75 4.34 3.54 1za5B1 ALA 297 HB3 0.02 0.03 0.04 -0.04 1.41 1.47 1za5B1 ALA 298 H 0.02 0.52 -0.27 -0.55 8.40 8.13 1za5B1 ALA 298 HA 0.00 0.03 0.43 -0.75 4.34 4.04 1za5B1 ALA 298 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1za5B1 SER 299 H -0.02 0.38 -0.17 -0.55 8.46 8.10 1za5B1 SER 299 HA -0.17 0.16 0.80 -0.75 4.49 4.52 1za5B1 SER 299 HB2 -0.32 0.06 0.13 -0.04 3.95 3.77 1za5B1 SER 299 HB3 -0.65 0.10 0.08 -0.04 3.93 3.42 1za5B1 PHE 300 H 0.12 0.53 -0.01 -0.55 8.34 8.43 1za5B1 PHE 300 HA 0.08 0.22 0.93 -0.75 4.62 5.10 1za5B1 PHE 300 HB2 0.13 0.11 0.03 -0.04 3.15 3.38 1za5B1 PHE 300 HB3 0.15 -0.13 0.07 -0.04 3.06 3.11 1za5B1 PHE 300 HD2 0.11 0.07 0.01 -0.04 7.28 7.42 1za5B1 PHE 300 HE2 0.14 -0.03 -0.10 -0.04 7.38 7.35 1za5B1 PHE 300 HZ 0.28 -0.09 -0.35 -0.04 7.32 7.13 1za5B1 GLY 301 H 0.09 0.42 -0.18 -0.55 8.43 8.22 1za5B1 GLY 301 HA2 0.05 0.08 0.40 -0.51 4.01 4.04 1za5B1 GLY 301 HA3 0.08 0.07 0.73 -0.51 4.01 4.38 1za5B1 SER 302 H 0.15 0.37 -0.35 -0.55 8.46 8.09 1za5B1 SER 302 HA 0.09 0.19 0.59 -0.75 4.49 4.60 1za5B1 SER 302 HB2 0.06 -0.06 0.14 -0.04 3.95 4.05 1za5B1 SER 302 HB3 0.05 0.19 -0.16 -0.04 3.93 3.98 1za5B1 PHE 303 H 0.18 0.23 0.12 -0.55 8.34 8.31 1za5B1 PHE 303 HA 0.06 0.13 0.40 -0.75 4.62 4.45 1za5B1 PHE 303 HB2 -0.10 0.08 0.10 -0.04 3.15 3.19 1za5B1 PHE 303 HB3 -0.07 -0.02 0.11 -0.04 3.06 3.04 1za5B1 PHE 303 HD2 -0.13 -0.01 -0.06 -0.04 7.28 7.04 1za5B1 PHE 303 HE2 0.04 0.03 -0.06 -0.04 7.38 7.35 1za5B1 PHE 303 HZ 0.12 0.11 -0.02 -0.04 7.32 7.49 1za5B1 ALA 304 H 0.06 0.10 -0.10 -0.55 8.40 7.91 1za5B1 ALA 304 HA -0.25 0.10 0.36 -0.75 4.34 3.80 1za5B1 ALA 304 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 1za5B1 ASP 305 H -0.01 0.07 -0.34 -0.55 8.40 7.57 1za5B1 ASP 305 HA -0.04 0.05 0.42 -0.75 4.63 4.30 1za5B1 ASP 305 HB2 0.11 0.07 0.12 -0.04 2.71 2.97 1za5B1 ASP 305 HB3 0.09 0.08 0.05 -0.04 2.70 2.88 1za5B1 PHE 306 H 0.04 0.40 -0.15 -0.55 8.34 8.07 1za5B1 PHE 306 HA -0.48 0.04 0.36 -0.75 4.62 3.78 1za5B1 PHE 306 HB2 -0.47 0.03 0.06 -0.04 3.15 2.72 1za5B1 PHE 306 HB3 -0.35 0.05 0.18 -0.04 3.06 2.90 1za5B1 PHE 306 HD2 -1.03 0.01 -0.05 -0.04 7.28 6.16 1za5B1 PHE 306 HE2 0.33 0.02 -0.10 -0.04 7.38 7.58 1za5B1 PHE 306 HZ 0.02 0.01 -0.12 -0.04 7.32 7.20 1za5B1 LYS 307 H -0.62 0.73 -0.11 -0.55 8.42 7.87 1za5B1 LYS 307 HA -1.04 0.00 0.35 -0.75 4.32 2.88 1za5B1 LYS 307 HB2 -1.48 0.03 0.07 -0.04 1.87 0.45 1za5B1 LYS 307 HB3 -0.70 0.07 0.14 -0.04 1.79 1.26 1za5B1 LYS 307 HG2 -0.77 -0.02 -0.22 -0.04 1.46 0.41 1za5B1 LYS 307 HG3 -2.44 -0.01 -0.00 -0.04 1.46 -1.03 1za5B1 LYS 307 HD2 -0.79 0.01 -0.05 -0.04 1.69 0.82 1za5B1 LYS 307 HD3 -0.53 -0.03 -0.04 -0.04 1.68 1.04 1za5B1 LYS 307 HE2 -0.55 -0.02 -0.05 -0.04 2.99 2.33 1za5B1 LYS 307 HE3 -1.80 0.02 -0.02 -0.04 2.99 1.15 1za5B1 ALA 308 H -0.29 0.57 -0.11 -0.55 8.40 8.03 1za5B1 ALA 308 HA -0.10 -0.01 0.40 -0.75 4.34 3.88 1za5B1 ALA 308 HB3 -0.09 0.02 0.10 -0.04 1.41 1.41 1za5B1 GLN 309 H -0.13 0.65 -0.09 -0.55 8.47 8.35 1za5B1 GLN 309 HA -0.01 -0.02 0.41 -0.75 4.36 3.98 1za5B1 GLN 309 HB2 -0.08 0.12 0.16 -0.04 2.15 2.31 1za5B1 GLN 309 HB3 0.05 -0.06 0.01 -0.04 2.02 1.99 1za5B1 GLN 309 HG2 0.05 -0.06 0.04 -0.04 2.40 2.39 1za5B1 GLN 309 HG3 0.01 0.05 0.09 -0.04 2.39 2.51 1za5B1 GLN 309 HE21 0.22 0.05 -0.02 -0.04 6.97 7.19 1za5B1 GLN 309 HE22 0.09 -0.05 -0.01 -0.04 7.69 7.68 1za5B1 PHE 310 H -0.18 0.71 -0.14 -0.55 8.34 8.18 1za5B1 PHE 310 HA -0.06 -0.00 0.35 -0.75 4.62 4.16 1za5B1 PHE 310 HB2 -0.72 0.04 0.02 -0.04 3.15 2.46 1za5B1 PHE 310 HB3 0.00 0.07 0.09 -0.04 3.06 3.19 1za5B1 PHE 310 HD2 0.11 0.02 -0.26 -0.04 7.28 7.11 1za5B1 PHE 310 HE2 -0.24 -0.04 -0.30 -0.04 7.38 6.76 1za5B1 PHE 310 HZ -0.14 0.01 -0.25 -0.04 7.32 6.90 1za5B1 THR 311 H 0.24 0.74 -0.04 -0.55 8.28 8.67 1za5B1 THR 311 HA 0.17 -0.01 0.35 -0.75 4.39 4.14 1za5B1 THR 311 HB 0.10 0.08 0.15 -0.04 4.32 4.61 1za5B1 THR 311 HG23 0.12 -0.03 -0.09 -0.04 1.22 1.18 1za5B1 ASP 312 H 0.01 0.75 -0.13 -0.55 8.40 8.49 1za5B1 ASP 312 HA -0.01 -0.03 0.36 -0.75 4.63 4.19 1za5B1 ASP 312 HB2 -0.01 0.02 0.09 -0.04 2.71 2.76 1za5B1 ASP 312 HB3 -0.01 0.11 0.14 -0.04 2.70 2.90 1za5B1 ALA 313 H -0.07 0.60 -0.18 -0.55 8.40 8.20 1za5B1 ALA 313 HA -0.04 -0.01 0.36 -0.75 4.34 3.90 1za5B1 ALA 313 HB3 -0.10 0.01 0.01 -0.04 1.41 1.29 1za5B1 ALA 314 H -0.24 0.59 -0.18 -0.55 8.40 8.03 1za5B1 ALA 314 HA -0.22 -0.01 0.37 -0.75 4.34 3.72 1za5B1 ALA 314 HB3 -0.34 0.01 0.03 -0.04 1.41 1.07 1za5B1 ILE 315 H -0.09 0.59 -0.15 -0.55 8.25 8.06 1za5B1 ILE 315 HA -0.08 0.02 0.40 -0.75 4.18 3.77 1za5B1 ILE 315 HB -0.03 0.09 0.08 -0.04 1.89 1.99 1za5B1 ILE 315 HG12 -0.07 -0.10 -0.13 -0.04 1.49 1.15 1za5B1 ILE 315 HG13 -0.06 0.21 0.03 -0.04 1.21 1.35 1za5B1 ILE 315 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1za5B1 ILE 315 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.73 1za5B1 LYS 316 H -0.04 0.43 -0.29 -0.55 8.42 7.96 1za5B1 LYS 316 HA 0.02 0.04 0.48 -0.75 4.32 4.11 1za5B1 LYS 316 HB2 -0.01 0.07 0.07 -0.04 1.87 1.95 1za5B1 LYS 316 HB3 0.01 -0.11 0.05 -0.04 1.79 1.70 1za5B1 LYS 316 HG2 0.00 -0.07 -0.03 -0.04 1.46 1.32 1za5B1 LYS 316 HG3 -0.01 0.21 0.04 -0.04 1.46 1.65 1za5B1 LYS 316 HD2 -0.00 -0.01 -0.11 -0.04 1.69 1.53 1za5B1 LYS 316 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 1za5B1 LYS 316 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1za5B1 LYS 316 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1za5B1 ASN 317 H -0.04 0.31 -0.51 -0.55 8.53 7.74 1za5B1 ASN 317 HA 0.02 -0.09 0.31 -0.75 4.76 4.24 1za5B1 ASN 317 HB2 -0.06 0.13 0.07 -0.04 2.88 2.97 1za5B1 ASN 317 HB3 -0.07 0.04 -0.00 -0.04 2.79 2.71 1za5B1 ASN 317 HD21 0.08 0.13 -0.04 -0.04 7.03 7.16 1za5B1 ASN 317 HD22 -0.04 -0.05 -0.35 -0.04 7.74 7.25 1za5B1 PHE 318 H 0.16 0.07 0.22 -0.55 8.34 8.23 1za5B1 PHE 318 HA -0.06 0.07 0.45 -0.75 4.62 4.33 1za5B1 PHE 318 HB2 -0.04 0.10 0.15 -0.04 3.15 3.32 1za5B1 PHE 318 HB3 -0.05 -0.07 0.13 -0.04 3.06 3.03 1za5B1 PHE 318 HD2 -0.04 0.03 -0.03 -0.04 7.28 7.19 1za5B1 PHE 318 HE2 -0.04 -0.02 -0.00 -0.04 7.38 7.28 1za5B1 PHE 318 HZ -0.03 -0.03 0.01 -0.04 7.32 7.22 1za5B1 GLY 319 H -0.61 0.12 0.20 -0.55 8.43 7.60 1za5B1 GLY 319 HA2 -0.53 -0.05 0.36 -0.51 4.01 3.28 1za5B1 GLY 319 HA3 -0.41 0.05 0.69 -0.51 4.01 3.82 1za5B1 SER 320 H -0.48 0.06 0.22 -0.55 8.46 7.72 1za5B1 SER 320 HA -0.70 0.17 0.72 -0.75 4.49 3.93 1za5B1 SER 320 HB2 -1.24 -0.04 0.17 -0.04 3.95 2.79 1za5B1 SER 320 HB3 -3.31 0.01 0.12 -0.04 3.93 0.71 1za5B1 GLY 321 H -0.45 0.14 0.08 -0.55 8.43 7.67 1za5B1 GLY 321 HA2 0.23 0.05 0.29 -0.51 4.01 4.07 1za5B1 GLY 321 HA3 -0.00 0.29 0.53 -0.51 4.01 4.31 1za5B1 TRP 322 H 0.38 0.59 0.26 -0.55 7.97 8.65 1za5B1 TRP 322 HA -0.20 0.21 1.00 -0.75 4.62 4.88 1za5B1 TRP 322 HB2 0.26 -0.03 -0.05 -0.04 3.23 3.38 1za5B1 TRP 322 HB3 -0.84 0.02 -0.03 -0.04 3.23 2.33 1za5B1 TRP 322 HD1 0.31 -0.02 -0.35 -0.04 7.22 7.12 1za5B1 TRP 322 HE1 0.32 0.08 -0.03 -0.04 10.20 10.52 1za5B1 TRP 322 HE3 -0.62 0.01 -0.28 -0.04 7.59 6.66 1za5B1 TRP 322 HZ2 -0.60 -0.01 -0.06 -0.04 7.44 6.72 1za5B1 TRP 322 HZ3 -0.69 0.03 -0.15 -0.04 7.13 6.28 1za5B1 TRP 322 HH2 -1.60 -0.01 -0.18 -0.04 7.19 5.35 1za5B1 THR 323 H -0.27 0.46 0.32 -0.55 8.28 8.24 1za5B1 THR 323 HA 0.04 0.16 1.04 -0.75 4.39 4.87 1za5B1 THR 323 HB -0.48 -0.03 0.10 -0.04 4.32 3.87 1za5B1 THR 323 HG23 -0.68 0.01 -0.18 -0.04 1.22 0.33 1za5B1 TRP 324 H 0.40 0.95 0.40 -0.55 7.97 9.18 1za5B1 TRP 324 HA 0.40 0.30 1.26 -0.75 4.62 5.82 1za5B1 TRP 324 HB2 0.17 -0.09 -0.12 -0.04 3.23 3.15 1za5B1 TRP 324 HB3 0.23 0.06 0.03 -0.04 3.23 3.50 1za5B1 TRP 324 HD1 0.12 0.16 -0.23 -0.04 7.22 7.23 1za5B1 TRP 324 HE1 0.16 0.01 -0.24 -0.04 10.20 10.10 1za5B1 TRP 324 HE3 0.11 0.05 -0.14 -0.04 7.59 7.57 1za5B1 TRP 324 HZ2 -0.46 0.18 -0.04 -0.04 7.44 7.07 1za5B1 TRP 324 HZ3 -0.42 0.03 -0.14 -0.04 7.13 6.56 1za5B1 TRP 324 HH2 -0.23 -0.00 -0.05 -0.04 7.19 6.86 1za5B1 LEU 325 H 0.68 0.58 0.36 -0.55 8.37 9.44 1za5B1 LEU 325 HA 0.58 0.20 0.87 -0.75 4.35 5.25 1za5B1 LEU 325 HB2 0.68 0.00 0.01 -0.04 1.64 2.30 1za5B1 LEU 325 HB3 0.48 -0.08 0.18 -0.04 1.64 2.19 1za5B1 LEU 325 HG 0.32 0.01 -0.32 -0.04 1.64 1.61 1za5B1 LEU 325 HD13 0.45 0.03 -0.03 -0.04 0.93 1.34 1za5B1 LEU 325 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.82 1za5B1 VAL 326 H 0.34 0.76 0.32 -0.55 8.24 9.12 1za5B1 VAL 326 HA 0.23 0.27 1.05 -0.75 4.13 4.92 1za5B1 VAL 326 HB 0.06 0.01 -0.29 -0.04 2.12 1.86 1za5B1 VAL 326 HG13 0.10 -0.03 -0.40 -0.04 0.97 0.60 1za5B1 VAL 326 HG23 0.12 0.01 -0.30 -0.04 0.95 0.75 1za5B1 LYS 327 H 0.10 0.61 0.18 -0.55 8.42 8.75 1za5B1 LYS 327 HA 0.08 0.17 0.78 -0.75 4.32 4.61 1za5B1 LYS 327 HB2 0.09 -0.03 -0.05 -0.04 1.87 1.84 1za5B1 LYS 327 HB3 0.07 0.00 0.17 -0.04 1.79 1.99 1za5B1 LYS 327 HG2 0.03 0.10 -0.22 -0.04 1.46 1.33 1za5B1 LYS 327 HG3 0.04 0.05 -0.16 -0.04 1.46 1.35 1za5B1 LYS 327 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 1za5B1 LYS 327 HD3 0.04 0.01 -0.01 -0.04 1.68 1.69 1za5B1 LYS 327 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.89 1za5B1 LYS 327 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1za5B1 ASN 328 H 0.04 0.70 0.13 -0.55 8.53 8.85 1za5B1 ASN 328 HA 0.01 0.02 0.44 -0.75 4.76 4.47 1za5B1 ASN 328 HB2 0.01 0.01 0.01 -0.04 2.88 2.86 1za5B1 ASN 328 HB3 0.00 -0.10 0.06 -0.04 2.79 2.71 1za5B1 ASN 328 HD21 0.04 -0.00 -0.23 -0.04 7.03 6.79 1za5B1 ASN 328 HD22 0.01 0.00 -0.21 -0.04 7.74 7.51 1za5B1 SER 329 H -0.01 0.10 0.07 -0.55 8.46 8.07 1za5B1 SER 329 HA -0.00 0.20 0.38 -0.75 4.49 4.32 1za5B1 SER 329 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 1za5B1 SER 329 HB3 -0.01 0.11 0.12 -0.04 3.93 4.11 1za5B1 ASP 330 H -0.00 -0.03 -0.44 -0.55 8.40 7.39 1za5B1 ASP 330 HA -0.00 0.20 0.59 -0.75 4.63 4.66 1za5B1 ASP 330 HB2 -0.00 0.04 0.14 -0.04 2.71 2.85 1za5B1 ASP 330 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.66 1za5B1 GLY 331 H 0.01 0.59 -0.53 -0.55 8.43 7.95 1za5B1 GLY 331 HA2 0.01 0.09 0.25 -0.51 4.01 3.86 1za5B1 GLY 331 HA3 0.00 0.09 0.49 -0.51 4.01 4.09 1za5B1 LYS 332 H -0.00 -0.05 -0.50 -0.55 8.42 7.30 1za5B1 LYS 332 HA -0.03 0.14 0.58 -0.75 4.32 4.26 1za5B1 LYS 332 HB2 -0.02 -0.10 -0.05 -0.04 1.87 1.65 1za5B1 LYS 332 HB3 -0.06 0.09 0.07 -0.04 1.79 1.85 1za5B1 LYS 332 HG2 -0.02 0.04 -0.12 -0.04 1.46 1.33 1za5B1 LYS 332 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1za5B1 LYS 332 HD2 -0.03 0.04 -0.14 -0.04 1.69 1.52 1za5B1 LYS 332 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 1za5B1 LYS 332 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.89 1za5B1 LYS 332 HE3 -0.08 -0.00 0.04 -0.04 2.99 2.91 1za5B1 LEU 333 H -0.08 0.13 0.19 -0.55 8.37 8.06 1za5B1 LEU 333 HA 0.10 0.30 0.97 -0.75 4.35 4.96 1za5B1 LEU 333 HB2 -0.02 -0.06 0.04 -0.04 1.64 1.55 1za5B1 LEU 333 HB3 0.31 0.01 0.05 -0.04 1.64 1.97 1za5B1 LEU 333 HG 0.04 0.02 -0.03 -0.04 1.64 1.63 1za5B1 LEU 333 HD13 0.15 -0.02 -0.21 -0.04 0.93 0.81 1za5B1 LEU 333 HD23 0.10 0.01 -0.20 -0.04 0.89 0.76 1za5B1 ALA 334 H 0.27 0.60 0.35 -0.55 8.40 9.06 1za5B1 ALA 334 HA 0.28 0.12 0.57 -0.75 4.34 4.56 1za5B1 ALA 334 HB3 0.12 0.02 -0.14 -0.04 1.41 1.36 1za5B1 ILE 335 H 0.36 0.21 0.15 -0.55 8.25 8.42 1za5B1 ILE 335 HA 0.40 0.39 1.12 -0.75 4.18 5.34 1za5B1 ILE 335 HB 0.26 -0.04 0.11 -0.04 1.89 2.18 1za5B1 ILE 335 HG12 0.55 0.06 -0.04 -0.04 1.49 2.02 1za5B1 ILE 335 HG13 0.52 -0.10 -0.19 -0.04 1.21 1.39 1za5B1 ILE 335 HG23 0.08 0.02 -0.18 -0.04 0.93 0.81 1za5B1 ILE 335 HD13 0.02 0.00 -0.15 -0.04 0.88 0.71 1za5B1 VAL 336 H 0.30 0.54 0.26 -0.55 8.24 8.80 1za5B1 VAL 336 HA 0.13 0.18 0.82 -0.75 4.13 4.51 1za5B1 VAL 336 HB 0.09 0.05 -0.02 -0.04 2.12 2.20 1za5B1 VAL 336 HG13 0.10 -0.01 -0.31 -0.04 0.97 0.70 1za5B1 VAL 336 HG23 0.12 -0.01 -0.22 -0.04 0.95 0.79 1za5B1 SER 337 H 0.13 0.22 0.17 -0.55 8.46 8.43 1za5B1 SER 337 HA 0.32 0.21 1.14 -0.75 4.49 5.41 1za5B1 SER 337 HB2 0.08 -0.06 0.03 -0.04 3.95 3.96 1za5B1 SER 337 HB3 0.09 0.11 0.00 -0.04 3.93 4.09 1za5B1 THR 338 H 0.41 0.79 0.34 -0.55 8.28 9.28 1za5B1 THR 338 HA 0.18 0.16 0.87 -0.75 4.39 4.85 1za5B1 THR 338 HB 0.27 -0.10 -0.14 -0.04 4.32 4.30 1za5B1 THR 338 HG23 0.08 -0.02 -0.46 -0.04 1.22 0.78 1za5B1 SER 339 H 0.15 0.12 0.14 -0.55 8.46 8.33 1za5B1 SER 339 HA 0.08 0.33 0.97 -0.75 4.49 5.12 1za5B1 SER 339 HB2 0.05 0.06 0.04 -0.04 3.95 4.06 1za5B1 SER 339 HB3 0.07 -0.07 0.13 -0.04 3.93 4.01 1za5B1 ASN 340 H -0.05 0.74 0.07 -0.55 8.53 8.74 1za5B1 ASN 340 HA 0.02 -0.03 0.19 -0.75 4.76 4.18 1za5B1 ASN 340 HB2 0.14 0.10 -0.12 -0.04 2.88 2.97 1za5B1 ASN 340 HB3 0.24 -0.02 0.14 -0.04 2.79 3.11 1za5B1 ASN 340 HD21 -0.06 0.02 0.01 -0.04 7.03 6.95 1za5B1 ASN 340 HD22 0.03 0.00 -0.03 -0.04 7.74 7.70 1za5B1 ALA 341 H 0.25 0.10 0.18 -0.55 8.40 8.39 1za5B1 ALA 341 HA 0.28 0.21 0.72 -0.75 4.34 4.79 1za5B1 ALA 341 HB3 -0.23 -0.02 0.07 -0.04 1.41 1.19 1za5B1 GLY 342 H 0.29 0.50 -0.20 -0.55 8.43 8.47 1za5B1 GLY 342 HA2 0.25 0.00 0.32 -0.51 4.01 4.07 1za5B1 GLY 342 HA3 0.19 -0.04 0.25 -0.51 4.01 3.90 1za5B1 THR 343 H 0.02 0.20 0.15 -0.55 8.28 8.10 1za5B1 THR 343 HA -0.33 0.21 0.63 -0.75 4.39 4.14 1za5B1 THR 343 HB -0.20 0.21 -0.17 -0.04 4.32 4.12 1za5B1 THR 343 HG23 -0.24 -0.03 -0.03 -0.04 1.22 0.88 1za5B1 PRO 344 HA -0.35 0.04 0.32 -0.51 4.44 3.94 1za5B1 PRO 344 HB2 -0.60 0.13 -0.14 -0.04 2.28 1.63 1za5B1 PRO 344 HB3 -0.38 -0.02 -0.10 -0.04 2.02 1.48 1za5B1 PRO 344 HG2 -1.47 0.05 -0.12 -0.04 2.03 0.45 1za5B1 PRO 344 HG3 -0.95 0.02 -0.16 -0.04 2.03 0.91 1za5B1 PRO 344 HD2 -2.03 0.14 0.08 -0.04 3.68 1.83 1za5B1 PRO 344 HD3 -1.86 0.16 0.02 -0.04 3.65 1.93 1za5B1 LEU 345 H -0.58 0.01 -0.59 -0.55 8.37 6.67 1za5B1 LEU 345 HA -0.37 0.21 0.37 -0.75 4.35 3.80 1za5B1 LEU 345 HB2 -0.55 -0.04 -0.06 -0.04 1.64 0.95 1za5B1 LEU 345 HB3 -0.47 0.04 -0.00 -0.04 1.64 1.16 1za5B1 LEU 345 HG -1.33 -0.05 -0.04 -0.04 1.64 0.17 1za5B1 LEU 345 HD13 -1.69 -0.01 -0.04 -0.04 0.93 -0.85 1za5B1 LEU 345 HD23 -0.59 0.03 -0.04 -0.04 0.89 0.25 1za5B1 THR 346 H -0.20 0.33 -0.34 -0.55 8.28 7.52 1za5B1 THR 346 HA -0.09 0.17 0.61 -0.75 4.39 4.32 1za5B1 THR 346 HB -0.07 -0.01 0.16 -0.04 4.32 4.36 1za5B1 THR 346 HG23 0.07 -0.01 -0.03 -0.04 1.22 1.22 1za5B1 THR 347 H -0.17 0.47 -0.53 -0.55 8.28 7.51 1za5B1 THR 347 HA -0.08 0.16 0.80 -0.75 4.39 4.53 1za5B1 THR 347 HB -0.07 -0.14 0.17 -0.04 4.32 4.23 1za5B1 THR 347 HG23 -0.10 -0.00 -0.16 -0.04 1.22 0.92 1za5B1 ASP 348 H -0.06 0.05 0.13 -0.55 8.40 7.97 1za5B1 ASP 348 HA -0.06 0.29 0.78 -0.75 4.63 4.88 1za5B1 ASP 348 HB2 -0.03 -0.09 0.09 -0.04 2.71 2.63 1za5B1 ASP 348 HB3 -0.03 0.01 0.16 -0.04 2.70 2.79 1za5B1 ALA 349 H -0.09 -0.00 -0.17 -0.55 8.40 7.59 1za5B1 ALA 349 HA -0.03 0.16 0.58 -0.75 4.34 4.30 1za5B1 ALA 349 HB3 -0.05 -0.03 -0.13 -0.04 1.41 1.15 1za5B1 THR 350 H 0.00 0.67 0.21 -0.55 8.28 8.62 1za5B1 THR 350 HA -0.05 0.19 0.70 -0.75 4.39 4.49 1za5B1 THR 350 HB 0.05 -0.05 0.18 -0.04 4.32 4.45 1za5B1 THR 350 HG23 0.07 0.04 -0.13 -0.04 1.22 1.17 1za5B1 PRO 351 HA 0.17 0.01 0.48 -0.51 4.44 4.59 1za5B1 PRO 351 HB2 -0.19 0.04 -0.03 -0.04 2.28 2.06 1za5B1 PRO 351 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.94 1za5B1 PRO 351 HG2 -0.45 -0.02 -0.04 -0.04 2.03 1.47 1za5B1 PRO 351 HG3 -0.51 -0.04 -0.10 -0.04 2.03 1.34 1za5B1 PRO 351 HD2 -0.05 0.10 0.14 -0.04 3.68 3.83 1za5B1 PRO 351 HD3 -0.19 0.42 0.18 -0.04 3.65 4.02 1za5B1 LEU 352 H 0.42 0.45 0.43 -0.55 8.37 9.14 1za5B1 LEU 352 HA 0.31 0.20 0.90 -0.75 4.35 5.00 1za5B1 LEU 352 HB2 0.30 0.00 -0.02 -0.04 1.64 1.88 1za5B1 LEU 352 HB3 0.21 -0.05 -0.00 -0.04 1.64 1.76 1za5B1 LEU 352 HG 0.19 0.05 -0.19 -0.04 1.64 1.65 1za5B1 LEU 352 HD13 0.16 -0.02 -0.23 -0.04 0.93 0.79 1za5B1 LEU 352 HD23 0.12 0.05 -0.34 -0.04 0.89 0.68 1za5B1 LEU 353 H 0.58 0.27 0.35 -0.55 8.37 9.02 1za5B1 LEU 353 HA 0.36 0.17 0.60 -0.75 4.35 4.73 1za5B1 LEU 353 HB2 0.22 0.09 -0.12 -0.04 1.64 1.79 1za5B1 LEU 353 HB3 0.35 -0.10 0.02 -0.04 1.64 1.86 1za5B1 LEU 353 HG 0.21 0.02 -0.20 -0.04 1.64 1.63 1za5B1 LEU 353 HD13 -0.06 -0.00 0.10 -0.04 0.93 0.93 1za5B1 LEU 353 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 1za5B1 THR 354 H 0.34 0.32 0.19 -0.55 8.28 8.59 1za5B1 THR 354 HA 0.15 0.31 0.90 -0.75 4.39 4.99 1za5B1 THR 354 HB -0.22 -0.03 -0.25 -0.04 4.32 3.78 1za5B1 THR 354 HG23 0.25 0.00 -0.25 -0.04 1.22 1.19 1za5B1 VAL 355 H -0.19 0.46 0.29 -0.55 8.24 8.25 1za5B1 VAL 355 HA -0.04 0.17 0.81 -0.75 4.13 4.30 1za5B1 VAL 355 HB -1.28 0.03 -0.08 -0.04 2.12 0.75 1za5B1 VAL 355 HG13 -0.41 0.02 0.01 -0.04 0.97 0.55 1za5B1 VAL 355 HG23 -0.68 0.03 -0.13 -0.04 0.95 0.13 1za5B1 ASP 356 H -0.37 0.19 0.10 -0.55 8.40 7.78 1za5B1 ASP 356 HA -1.46 0.12 0.72 -0.75 4.63 3.26 1za5B1 ASP 356 HB2 -1.79 0.05 0.09 -0.04 2.71 1.01 1za5B1 ASP 356 HB3 -1.01 0.02 0.19 -0.04 2.70 1.85 1za5B1 VAL 357 H -0.52 0.69 0.37 -0.55 8.24 8.23 1za5B1 VAL 357 HA -0.00 0.24 1.02 -0.75 4.13 4.63 1za5B1 VAL 357 HB -0.06 0.04 0.14 -0.04 2.12 2.20 1za5B1 VAL 357 HG13 -0.14 0.02 -0.20 -0.04 0.97 0.62 1za5B1 VAL 357 HG23 -0.18 0.01 -0.22 -0.04 0.95 0.51 1za5B1 TRP 358 H -0.29 0.08 -0.00 -0.55 7.97 7.21 1za5B1 TRP 358 HA -0.39 0.06 0.63 -0.75 4.62 4.16 1za5B1 TRP 358 HB2 -1.07 0.02 0.11 -0.04 3.23 2.25 1za5B1 TRP 358 HB3 -0.96 -0.11 0.05 -0.04 3.23 2.18 1za5B1 TRP 358 HD1 -0.83 0.17 0.16 -0.04 7.22 6.68 1za5B1 TRP 358 HE1 0.21 0.61 -0.03 -0.04 10.20 10.95 1za5B1 TRP 358 HE3 -0.02 -0.07 0.02 -0.04 7.59 7.48 1za5B1 TRP 358 HZ2 0.06 -0.08 -0.27 -0.04 7.44 7.12 1za5B1 TRP 358 HZ3 0.20 0.01 -0.01 -0.04 7.13 7.29 1za5B1 TRP 358 HH2 0.16 0.01 -0.04 -0.04 7.19 7.28 1za5B1 GLU 359 H -0.30 0.16 0.16 -0.55 8.60 8.08 1za5B1 GLU 359 HA -1.09 0.18 0.30 -0.75 4.29 2.92 1za5B1 GLU 359 HB2 -0.32 -0.03 0.09 -0.04 2.09 1.78 1za5B1 GLU 359 HB3 -0.43 -0.01 0.04 -0.04 1.99 1.55 1za5B1 GLU 359 HG2 -0.14 0.09 0.04 -0.04 2.34 2.30 1za5B1 GLU 359 HG3 -0.24 0.04 0.10 -0.04 2.34 2.21 1za5B1 HIS 360 H -0.39 0.09 -0.33 -0.55 8.41 7.23 1za5B1 HIS 360 HA -0.22 0.04 0.40 -0.75 4.63 4.09 1za5B1 HIS 360 HB2 -0.37 0.02 0.05 -0.04 3.26 2.93 1za5B1 HIS 360 HB3 -0.17 0.00 0.05 -0.04 3.20 3.04 1za5B1 HIS 360 HD2 -1.32 0.06 -0.47 -0.04 6.97 5.19 1za5B1 HIS 360 HE1 -0.78 0.04 -0.03 -0.04 7.75 6.94 1za5B1 ALA 361 H -0.57 0.49 -0.43 -0.55 8.40 7.33 1za5B1 ALA 361 HA -0.27 0.04 0.41 -0.75 4.34 3.76 1za5B1 ALA 361 HB3 -0.24 0.03 0.02 -0.04 1.41 1.18 1za5B1 TYR 362 H -0.59 0.27 -0.28 -0.55 8.29 7.14 1za5B1 TYR 362 HA -0.04 0.18 0.93 -0.75 4.56 4.87 1za5B1 TYR 362 HB2 -0.17 -0.06 0.03 -0.04 3.06 2.83 1za5B1 TYR 362 HB3 -1.64 0.10 -0.21 -0.04 2.98 1.19 1za5B1 TYR 362 HD2 -0.42 0.01 -0.30 -0.04 7.15 6.39 1za5B1 TYR 362 HE2 -0.08 0.12 -0.18 -0.04 6.85 6.66 1za5B1 TYR 363 H -0.24 0.55 0.17 -0.55 8.29 8.22 1za5B1 TYR 363 HA -0.02 0.16 0.37 -0.75 4.56 4.31 1za5B1 TYR 363 HB2 -0.31 0.22 0.09 -0.04 3.06 3.02 1za5B1 TYR 363 HB3 -0.13 -0.02 -0.05 -0.04 2.98 2.74 1za5B1 TYR 363 HD2 -0.17 0.05 -0.07 -0.04 7.15 6.92 1za5B1 TYR 363 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.70 1za5B1 ILE 364 H 0.04 0.14 -0.24 -0.55 8.25 7.64 1za5B1 ILE 364 HA -0.01 0.11 0.43 -0.75 4.18 3.94 1za5B1 ILE 364 HB 0.05 -0.03 0.01 -0.04 1.89 1.87 1za5B1 ILE 364 HG12 -0.07 0.04 -0.02 -0.04 1.49 1.40 1za5B1 ILE 364 HG13 -0.01 -0.02 0.01 -0.04 1.21 1.15 1za5B1 ILE 364 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 1za5B1 ILE 364 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.70 1za5B1 ASP 365 H 0.03 0.12 -0.23 -0.55 8.40 7.77 1za5B1 ASP 365 HA -0.22 0.15 0.72 -0.75 4.63 4.53 1za5B1 ASP 365 HB2 0.04 0.11 0.10 -0.04 2.71 2.92 1za5B1 ASP 365 HB3 -0.54 0.12 0.07 -0.04 2.70 2.31 1za5B1 TYR 366 H 0.06 0.48 0.08 -0.55 8.29 8.36 1za5B1 TYR 366 HA -0.03 0.20 0.89 -0.75 4.56 4.87 1za5B1 TYR 366 HB2 0.12 0.07 -0.13 -0.04 3.06 3.07 1za5B1 TYR 366 HB3 0.03 -0.06 0.04 -0.04 2.98 2.95 1za5B1 TYR 366 HD2 0.09 -0.03 -0.02 -0.04 7.15 7.15 1za5B1 TYR 366 HE2 0.00 0.05 -0.00 -0.04 6.85 6.86 1za5B1 ARG 367 H -0.22 0.26 0.04 -0.55 8.46 7.99 1za5B1 ARG 367 HA -1.47 0.09 0.40 -0.75 4.34 2.61 1za5B1 ARG 367 HB2 -0.18 0.14 0.09 -0.04 1.90 1.91 1za5B1 ARG 367 HB3 -0.38 -0.08 0.23 -0.04 1.80 1.52 1za5B1 ARG 367 HG2 -0.21 0.03 -0.24 -0.04 1.67 1.21 1za5B1 ARG 367 HG3 -0.14 0.00 -0.10 -0.04 1.67 1.40 1za5B1 ARG 367 HD2 -0.11 -0.04 0.02 -0.04 3.22 3.04 1za5B1 ARG 367 HD3 -0.41 -0.01 0.07 -0.04 3.22 2.83 1za5B1 ASN 368 H -0.18 0.13 0.21 -0.55 8.53 8.14 1za5B1 ASN 368 HA 0.26 0.10 0.46 -0.75 4.76 4.83 1za5B1 ASN 368 HB2 0.11 0.02 0.17 -0.04 2.88 3.14 1za5B1 ASN 368 HB3 0.13 -0.02 0.13 -0.04 2.79 3.00 1za5B1 ASN 368 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 1za5B1 ASN 368 HD22 0.05 0.00 -0.03 -0.04 7.74 7.72 1za5B1 ALA 369 H 0.04 0.58 -0.31 -0.55 8.40 8.16 1za5B1 ALA 369 HA 0.02 0.10 0.56 -0.75 4.34 4.26 1za5B1 ALA 369 HB3 0.10 0.00 0.18 -0.04 1.41 1.65 1za5B1 ARG 370 H -0.07 0.55 0.11 -0.55 8.46 8.49 1za5B1 ARG 370 HA -0.73 0.02 0.29 -0.75 4.34 3.16 1za5B1 ARG 370 HB2 -0.26 0.06 0.10 -0.04 1.90 1.76 1za5B1 ARG 370 HB3 -0.14 0.05 0.09 -0.04 1.80 1.75 1za5B1 ARG 370 HG2 -0.22 -0.10 -0.12 -0.04 1.67 1.18 1za5B1 ARG 370 HG3 -0.64 -0.03 0.00 -0.04 1.67 0.96 1za5B1 ARG 370 HD2 -0.10 0.03 0.03 -0.04 3.22 3.14 1za5B1 ARG 370 HD3 -0.12 0.10 -0.11 -0.04 3.22 3.05 1za5B1 PRO 371 HA -0.05 0.09 0.44 -0.51 4.44 4.41 1za5B1 PRO 371 HB2 0.01 0.01 -0.02 -0.04 2.28 2.23 1za5B1 PRO 371 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 1za5B1 PRO 371 HG2 -0.00 0.06 0.03 -0.04 2.03 2.07 1za5B1 PRO 371 HG3 -0.03 0.09 0.02 -0.04 2.03 2.07 1za5B1 PRO 371 HD2 -0.02 0.01 -0.04 -0.04 3.68 3.59 1za5B1 PRO 371 HD3 -0.06 0.15 0.15 -0.04 3.65 3.85 1za5B1 GLY 372 H -0.01 0.26 -0.25 -0.55 8.43 7.89 1za5B1 GLY 372 HA2 0.10 0.03 0.48 -0.51 4.01 4.11 1za5B1 GLY 372 HA3 0.13 0.08 0.30 -0.51 4.01 4.02 1za5B1 TYR 373 H -0.25 0.41 -0.19 -0.55 8.29 7.71 1za5B1 TYR 373 HA -1.23 0.06 0.39 -0.75 4.56 3.03 1za5B1 TYR 373 HB2 -0.61 -0.04 0.03 -0.04 3.06 2.41 1za5B1 TYR 373 HB3 -0.59 0.18 0.18 -0.04 2.98 2.70 1za5B1 TYR 373 HD2 -0.31 0.03 -0.01 -0.04 7.15 6.82 1za5B1 TYR 373 HE2 0.02 0.06 -0.06 -0.04 6.85 6.83 1za5B1 LEU 374 H -0.22 0.57 -0.11 -0.55 8.37 8.07 1za5B1 LEU 374 HA -0.51 0.01 0.35 -0.75 4.35 3.44 1za5B1 LEU 374 HB2 -0.10 0.08 0.17 -0.04 1.64 1.74 1za5B1 LEU 374 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 1za5B1 LEU 374 HG -0.10 0.03 -0.01 -0.04 1.64 1.52 1za5B1 LEU 374 HD13 -0.28 -0.02 -0.04 -0.04 0.93 0.56 1za5B1 LEU 374 HD23 -0.33 0.02 -0.10 -0.04 0.89 0.44 1za5B1 GLU 375 H -0.01 0.51 -0.25 -0.55 8.60 8.31 1za5B1 GLU 375 HA 0.27 -0.02 0.40 -0.75 4.29 4.18 1za5B1 GLU 375 HB2 0.06 0.06 0.17 -0.04 2.09 2.33 1za5B1 GLU 375 HB3 0.04 0.18 0.18 -0.04 1.99 2.36 1za5B1 GLU 375 HG2 -0.11 -0.01 -0.11 -0.04 2.34 2.07 1za5B1 GLU 375 HG3 0.03 -0.05 0.05 -0.04 2.34 2.33 1za5B1 HIS 376 H 0.08 0.53 -0.17 -0.55 8.41 8.30 1za5B1 HIS 376 HA 0.03 0.00 0.55 -0.75 4.63 4.46 1za5B1 HIS 376 HB2 0.05 0.16 0.17 -0.04 3.26 3.60 1za5B1 HIS 376 HB3 0.30 -0.09 0.10 -0.04 3.20 3.47 1za5B1 HIS 376 HD2 0.16 0.32 0.07 -0.04 6.97 7.48 1za5B1 HIS 376 HE1 0.18 -0.04 -0.04 -0.04 7.75 7.81 1za5B1 PHE 377 H -0.10 0.46 -0.20 -0.55 8.34 7.96 1za5B1 PHE 377 HA -0.27 0.02 0.41 -0.75 4.62 4.03 1za5B1 PHE 377 HB2 -0.74 -0.01 0.05 -0.04 3.15 2.41 1za5B1 PHE 377 HB3 -0.70 0.18 0.23 -0.04 3.06 2.73 1za5B1 PHE 377 HD2 -1.00 0.02 -0.05 -0.04 7.28 6.21 1za5B1 PHE 377 HE2 -0.88 0.04 -0.04 -0.04 7.38 6.45 1za5B1 PHE 377 HZ -0.36 -0.03 -0.14 -0.04 7.32 6.75 1za5B1 TRP 378 H -0.10 0.50 -0.22 -0.55 7.97 7.60 1za5B1 TRP 378 HA -0.38 0.01 0.39 -0.75 4.62 3.88 1za5B1 TRP 378 HB2 -0.05 0.23 0.15 -0.04 3.23 3.51 1za5B1 TRP 378 HB3 0.02 -0.08 0.05 -0.04 3.23 3.18 1za5B1 TRP 378 HD1 0.01 0.00 -0.05 -0.04 7.22 7.15 1za5B1 TRP 378 HE1 0.04 -0.06 -0.07 -0.04 10.20 10.07 1za5B1 TRP 378 HE3 0.09 0.02 0.04 -0.04 7.59 7.71 1za5B1 TRP 378 HZ2 0.05 -0.00 -0.01 -0.04 7.44 7.43 1za5B1 TRP 378 HZ3 0.34 -0.01 -0.05 -0.04 7.13 7.36 1za5B1 TRP 378 HH2 -0.75 -0.02 -0.09 -0.04 7.19 6.29 1za5B1 ALA 379 H -0.13 0.29 -0.37 -0.55 8.40 7.65 1za5B1 ALA 379 HA -0.08 -0.06 0.54 -0.75 4.34 3.98 1za5B1 ALA 379 HB3 -0.48 0.03 0.13 -0.04 1.41 1.06 1za5B1 LEU 380 H -0.38 0.44 -0.47 -0.55 8.37 7.42 1za5B1 LEU 380 HA -0.23 0.23 0.92 -0.75 4.35 4.52 1za5B1 LEU 380 HB2 -0.33 0.15 0.12 -0.04 1.64 1.54 1za5B1 LEU 380 HB3 -0.24 -0.19 0.15 -0.04 1.64 1.32 1za5B1 LEU 380 HG -0.19 0.09 -0.09 -0.04 1.64 1.42 1za5B1 LEU 380 HD13 0.06 -0.04 -0.08 -0.04 0.93 0.83 1za5B1 LEU 380 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 1za5B1 VAL 381 H -0.52 0.22 0.01 -0.55 8.24 7.40 1za5B1 VAL 381 HA -0.67 0.27 0.51 -0.75 4.13 3.49 1za5B1 VAL 381 HB -0.87 0.01 0.16 -0.04 2.12 1.38 1za5B1 VAL 381 HG13 -1.78 -0.04 -0.19 -0.04 0.97 -1.08 1za5B1 VAL 381 HG23 -0.98 0.02 0.06 -0.04 0.95 0.01 1za5B1 ASN 382 H -0.38 0.79 0.21 -0.55 8.53 8.60 1za5B1 ASN 382 HA -0.15 0.08 0.65 -0.75 4.76 4.58 1za5B1 ASN 382 HB2 -0.13 0.12 -0.43 -0.04 2.88 2.40 1za5B1 ASN 382 HB3 -0.09 0.09 0.11 -0.04 2.79 2.86 1za5B1 ASN 382 HD21 0.02 -0.11 0.05 -0.04 7.03 6.96 1za5B1 ASN 382 HD22 -0.08 0.43 0.12 -0.04 7.74 8.17 1za5B1 TRP 383 H -0.06 0.40 0.08 -0.55 7.97 7.84 1za5B1 TRP 383 HA 0.03 0.07 0.37 -0.75 4.62 4.33 1za5B1 TRP 383 HB2 -0.02 0.06 0.05 -0.04 3.23 3.28 1za5B1 TRP 383 HB3 -0.02 -0.10 0.07 -0.04 3.23 3.14 1za5B1 TRP 383 HD1 -0.05 0.15 -0.11 -0.04 7.22 7.17 1za5B1 TRP 383 HE1 -0.02 0.49 -0.33 -0.04 10.20 10.29 1za5B1 TRP 383 HE3 0.04 -0.08 -0.02 -0.04 7.59 7.49 1za5B1 TRP 383 HZ2 0.45 0.07 0.01 -0.04 7.44 7.92 1za5B1 TRP 383 HZ3 0.11 -0.01 -0.08 -0.04 7.13 7.11 1za5B1 TRP 383 HH2 0.67 -0.03 -0.05 -0.04 7.19 7.74 1za5B1 GLU 384 H 0.14 0.15 -0.31 -0.55 8.60 8.04 1za5B1 GLU 384 HA 0.12 0.04 0.47 -0.75 4.29 4.17 1za5B1 GLU 384 HB2 0.09 0.02 0.08 -0.04 2.09 2.24 1za5B1 GLU 384 HB3 0.10 0.05 0.07 -0.04 1.99 2.17 1za5B1 GLU 384 HG2 0.10 0.05 -0.20 -0.04 2.34 2.25 1za5B1 GLU 384 HG3 0.08 -0.05 0.03 -0.04 2.34 2.36 1za5B1 PHE 385 H 0.19 0.25 -0.13 -0.55 8.34 8.10 1za5B1 PHE 385 HA 0.01 0.02 0.44 -0.75 4.62 4.33 1za5B1 PHE 385 HB2 -0.06 0.05 0.18 -0.04 3.15 3.28 1za5B1 PHE 385 HB3 -0.11 0.15 0.19 -0.04 3.06 3.25 1za5B1 PHE 385 HD2 -0.18 -0.03 -0.07 -0.04 7.28 6.96 1za5B1 PHE 385 HE2 -0.78 -0.02 -0.06 -0.04 7.38 6.48 1za5B1 PHE 385 HZ -0.23 -0.05 -0.04 -0.04 7.32 6.97 1za5B1 VAL 386 H 0.14 0.33 -0.12 -0.55 8.24 8.04 1za5B1 VAL 386 HA -0.01 0.28 0.45 -0.75 4.13 4.08 1za5B1 VAL 386 HB 0.41 -0.00 0.13 -0.04 2.12 2.61 1za5B1 VAL 386 HG13 0.33 -0.02 -0.14 -0.04 0.97 1.09 1za5B1 VAL 386 HG23 0.04 0.10 0.02 -0.04 0.95 1.07 1za5B1 ALA 387 H 0.13 0.53 -0.25 -0.55 8.40 8.27 1za5B1 ALA 387 HA 0.07 -0.04 0.44 -0.75 4.34 4.05 1za5B1 ALA 387 HB3 0.07 0.02 0.15 -0.04 1.41 1.60 1za5B1 LYS 388 H 0.02 0.51 -0.12 -0.55 8.42 8.28 1za5B1 LYS 388 HA 0.02 -0.03 0.40 -0.75 4.32 3.95 1za5B1 LYS 388 HB2 0.05 -0.00 0.14 -0.04 1.87 2.02 1za5B1 LYS 388 HB3 -0.07 0.18 0.18 -0.04 1.79 2.04 1za5B1 LYS 388 HG2 0.02 0.01 -0.16 -0.04 1.46 1.29 1za5B1 LYS 388 HG3 0.05 -0.06 0.03 -0.04 1.46 1.44 1za5B1 LYS 388 HD2 0.12 -0.03 0.00 -0.04 1.69 1.74 1za5B1 LYS 388 HD3 0.15 0.04 -0.01 -0.04 1.68 1.82 1za5B1 LYS 388 HE2 0.10 0.00 -0.03 -0.04 2.99 3.01 1za5B1 LYS 388 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.98 1za5B1 ASN 389 H -0.16 0.55 -0.17 -0.55 8.53 8.20 1za5B1 ASN 389 HA -0.02 -0.02 0.42 -0.75 4.76 4.38 1za5B1 ASN 389 HB2 -0.03 0.11 0.24 -0.04 2.88 3.15 1za5B1 ASN 389 HB3 0.09 0.10 0.11 -0.04 2.79 3.05 1za5B1 ASN 389 HD21 -1.71 -0.12 -0.13 -0.04 7.03 5.02 1za5B1 ASN 389 HD22 -0.26 0.29 0.03 -0.04 7.74 7.76 1za5B1 LEU 390 H 0.03 0.42 -0.18 -0.55 8.37 8.09 1za5B1 LEU 390 HA 0.06 0.06 0.43 -0.75 4.35 4.14 1za5B1 LEU 390 HB2 0.08 -0.02 0.06 -0.04 1.64 1.72 1za5B1 LEU 390 HB3 0.05 0.03 0.15 -0.04 1.64 1.83 1za5B1 LEU 390 HG 0.04 0.03 -0.25 -0.04 1.64 1.41 1za5B1 LEU 390 HD13 0.06 0.00 -0.02 -0.04 0.93 0.93 1za5B1 LEU 390 HD23 0.04 -0.05 -0.13 -0.04 0.89 0.70 1za5B1 ALA 391 H 0.03 0.51 -0.09 -0.55 8.40 8.30 1za5B1 ALA 391 HA 0.03 0.06 0.52 -0.75 4.34 4.19 1za5B1 ALA 391 HB3 0.02 -0.05 0.07 -0.04 1.41 1.42 1za5B1 ALA 392 H 0.03 0.29 -0.45 -0.55 8.40 7.73 1za5B1 ALA 392 HA 0.04 -0.02 0.17 -0.75 4.34 3.78 1za5B1 ALA 392 HB3 0.05 0.05 0.07 -0.04 1.41 1.54