============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 10 0.840 36.382 17.146 18.889 -99.200 -91.000 TYR 13 0.840 39.734 22.140 21.393 -99.200 -91.000 PHE 17 1.000 44.211 24.856 21.017 -99.200 -91.000 PHE 32 1.000 50.662 23.706 46.875 -99.200 -91.000 HIS 35 0.900 45.602 28.910 51.258 -99.200 -91.000 PHE 59 1.000 51.446 41.589 33.579 -99.200 -91.000 HIS 60 0.900 57.737 35.762 33.534 -99.200 -91.000 PHE 76 1.000 42.073 25.289 16.003 -99.200 -91.000 PHE 83 1.000 45.645 30.736 9.475 -99.200 -91.000 TYR 97 0.840 44.385 43.403 14.990 -99.200 -91.000 TYR 100 0.840 46.370 38.210 24.623 -99.200 -91.000 PHE 104 1.000 41.794 36.774 28.012 -99.200 -91.000 TYR 120 0.840 51.919 22.873 31.696 -99.200 -91.000 PHE 124 1.000 40.777 25.813 42.152 -99.200 -91.000 PHE 129 1.000 47.223 34.470 46.186 -99.200 -91.000 PHE 137 1.000 50.513 43.777 38.703 -99.200 -91.000 PHE 145 1.000 38.127 33.318 38.296 -99.200 -91.000 PHE 147 1.000 33.582 35.213 28.005 -99.200 -91.000 PHE 151 1.000 32.434 30.314 25.912 -99.200 -91.000 PHE 164 1.000 33.134 31.026 20.475 -99.200 -91.000 HIS 182 0.900 40.919 33.605 -1.890 -99.200 -91.000 HIS 192 0.900 26.380 25.385 6.156 -99.200 -91.000 HIS 197 0.900 29.519 19.814 16.576 -99.200 -91.000 HIS 202 0.900 25.479 21.682 22.818 -99.200 -91.000 PHE 207 1.000 16.029 31.852 20.430 -99.200 -91.000 PHE 209 1.000 24.941 30.456 14.312 -99.200 -91.000 HIS 226 0.900 44.307 40.842 29.660 -99.200 -91.000 HIS 243 0.900 57.667 35.841 25.381 -99.200 -91.000 TYR 250 0.840 48.435 42.500 25.036 -99.200 -91.000 TYR 254 0.840 42.219 51.764 17.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g8iA1 ASP 202 HA 0.02 0.03 0.16 -0.75 4.63 4.09 3g8iA1 ASP 202 HB2 0.03 -0.20 0.19 -0.04 2.71 2.69 3g8iA1 ASP 202 HB3 0.02 0.07 0.08 -0.04 2.70 2.82 3g8iA1 LEU 203 H 0.03 0.15 0.09 -0.55 8.37 8.09 3g8iA1 LEU 203 HA 0.03 0.18 0.82 -0.75 4.35 4.63 3g8iA1 LEU 203 HB2 0.05 -0.02 0.16 -0.04 1.64 1.79 3g8iA1 LEU 203 HB3 0.04 0.07 -0.11 -0.04 1.64 1.61 3g8iA1 LEU 203 HG 0.09 -0.00 0.03 -0.04 1.64 1.72 3g8iA1 LEU 203 HD13 0.09 0.03 0.05 -0.04 0.93 1.06 3g8iA1 LEU 203 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 3g8iA1 LYS 204 H 0.03 0.25 0.05 -0.55 8.42 8.19 3g8iA1 LYS 204 HA 0.03 0.17 0.74 -0.75 4.32 4.51 3g8iA1 LYS 204 HB2 0.02 0.04 0.11 -0.04 1.87 2.01 3g8iA1 LYS 204 HB3 0.03 0.04 0.12 -0.04 1.79 1.93 3g8iA1 LYS 204 HG2 0.02 -0.04 0.04 -0.04 1.46 1.45 3g8iA1 LYS 204 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 3g8iA1 LYS 204 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 3g8iA1 LYS 204 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 3g8iA1 LYS 204 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 3g8iA1 LYS 204 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 3g8iA1 SER 205 H 0.03 0.08 -0.17 -0.55 8.46 7.85 3g8iA1 SER 205 HA 0.03 0.21 0.86 -0.75 4.49 4.83 3g8iA1 SER 205 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 3g8iA1 SER 205 HB3 0.02 0.02 -0.01 -0.04 3.93 3.91 3g8iA1 LEU 206 H 0.03 0.17 -0.23 -0.55 8.37 7.80 3g8iA1 LEU 206 HA 0.02 0.12 0.35 -0.75 4.35 4.09 3g8iA1 LEU 206 HB2 0.04 -0.01 0.14 -0.04 1.64 1.76 3g8iA1 LEU 206 HB3 0.04 0.04 0.12 -0.04 1.64 1.79 3g8iA1 LEU 206 HG 0.03 -0.02 -0.17 -0.04 1.64 1.45 3g8iA1 LEU 206 HD13 0.02 0.02 0.06 -0.04 0.93 0.99 3g8iA1 LEU 206 HD23 0.05 0.02 -0.12 -0.04 0.89 0.80 3g8iA1 ALA 207 H 0.03 0.18 -0.16 -0.55 8.40 7.90 3g8iA1 ALA 207 HA 0.01 0.09 0.38 -0.75 4.34 4.07 3g8iA1 ALA 207 HB3 -0.01 0.03 0.03 -0.04 1.41 1.43 3g8iA1 LYS 208 H 0.05 0.13 -0.24 -0.55 8.42 7.81 3g8iA1 LYS 208 HA 0.13 0.03 0.50 -0.75 4.32 4.23 3g8iA1 LYS 208 HB2 0.06 -0.00 0.10 -0.04 1.87 1.99 3g8iA1 LYS 208 HB3 0.04 0.14 0.11 -0.04 1.79 2.04 3g8iA1 LYS 208 HG2 0.05 -0.05 0.05 -0.04 1.46 1.48 3g8iA1 LYS 208 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 3g8iA1 LYS 208 HD2 0.03 0.07 -0.25 -0.04 1.69 1.50 3g8iA1 LYS 208 HD3 0.03 -0.06 -0.32 -0.04 1.68 1.29 3g8iA1 LYS 208 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3g8iA1 LYS 208 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 3g8iA1 ARG 209 H 0.04 0.45 -0.16 -0.55 8.46 8.24 3g8iA1 ARG 209 HA 0.03 0.03 0.46 -0.75 4.34 4.11 3g8iA1 ARG 209 HB2 0.01 0.06 0.18 -0.04 1.90 2.11 3g8iA1 ARG 209 HB3 -0.01 0.10 0.05 -0.04 1.80 1.91 3g8iA1 ARG 209 HG2 0.01 -0.02 0.04 -0.04 1.67 1.65 3g8iA1 ARG 209 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 3g8iA1 ARG 209 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 3g8iA1 ARG 209 HD3 -0.00 0.05 0.02 -0.04 3.22 3.25 3g8iA1 ILE 210 H 0.06 0.45 -0.14 -0.55 8.25 8.07 3g8iA1 ILE 210 HA 0.02 0.12 0.46 -0.75 4.18 4.03 3g8iA1 ILE 210 HB 0.08 0.02 0.12 -0.04 1.89 2.07 3g8iA1 ILE 210 HG12 -0.09 0.01 0.02 -0.04 1.49 1.39 3g8iA1 ILE 210 HG13 -0.03 0.01 0.02 -0.04 1.21 1.18 3g8iA1 ILE 210 HG23 0.29 -0.03 -0.24 -0.04 0.93 0.91 3g8iA1 ILE 210 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.81 3g8iA1 TYR 211 H 0.21 0.57 -0.04 -0.55 8.29 8.48 3g8iA1 TYR 211 HA 0.08 -0.02 0.38 -0.75 4.56 4.25 3g8iA1 TYR 211 HB2 -0.03 0.09 0.17 -0.04 3.06 3.25 3g8iA1 TYR 211 HB3 0.03 0.05 0.16 -0.04 2.98 3.18 3g8iA1 TYR 211 HD2 -0.01 0.03 0.04 -0.04 7.15 7.17 3g8iA1 TYR 211 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 3g8iA1 GLU 212 H 0.10 0.64 -0.09 -0.55 8.60 8.71 3g8iA1 GLU 212 HA -0.09 -0.02 0.47 -0.75 4.29 3.89 3g8iA1 GLU 212 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.13 3g8iA1 GLU 212 HB3 0.03 0.12 0.16 -0.04 1.99 2.25 3g8iA1 GLU 212 HG2 -0.00 0.04 -0.18 -0.04 2.34 2.16 3g8iA1 GLU 212 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.24 3g8iA1 ALA 213 H 0.12 0.49 -0.28 -0.55 8.40 8.17 3g8iA1 ALA 213 HA 0.05 -0.00 0.37 -0.75 4.34 4.01 3g8iA1 ALA 213 HB3 0.02 0.04 0.11 -0.04 1.41 1.53 3g8iA1 TYR 214 H 0.51 0.54 -0.20 -0.55 8.29 8.59 3g8iA1 TYR 214 HA 0.29 0.02 0.50 -0.75 4.56 4.62 3g8iA1 TYR 214 HB2 0.36 0.02 0.11 -0.04 3.06 3.51 3g8iA1 TYR 214 HB3 0.35 0.13 0.22 -0.04 2.98 3.65 3g8iA1 TYR 214 HD2 0.04 0.05 -0.14 -0.04 7.15 7.06 3g8iA1 TYR 214 HE2 -0.06 -0.07 -0.06 -0.04 6.85 6.61 3g8iA1 LEU 215 H 0.25 0.56 -0.01 -0.55 8.37 8.62 3g8iA1 LEU 215 HA 0.16 0.00 0.36 -0.75 4.35 4.12 3g8iA1 LEU 215 HB2 -0.05 0.08 0.11 -0.04 1.64 1.75 3g8iA1 LEU 215 HB3 0.01 -0.02 0.02 -0.04 1.64 1.60 3g8iA1 LEU 215 HG 0.02 0.05 0.04 -0.04 1.64 1.71 3g8iA1 LEU 215 HD13 -0.41 -0.02 -0.03 -0.04 0.93 0.43 3g8iA1 LEU 215 HD23 0.23 -0.03 -0.00 -0.04 0.89 1.05 3g8iA1 LYS 216 H 0.04 0.44 -0.36 -0.55 8.42 7.98 3g8iA1 LYS 216 HA -0.03 0.01 0.40 -0.75 4.32 3.95 3g8iA1 LYS 216 HB2 -0.02 -0.09 0.04 -0.04 1.87 1.76 3g8iA1 LYS 216 HB3 -0.00 0.13 0.11 -0.04 1.79 1.98 3g8iA1 LYS 216 HG2 -0.05 0.03 -0.20 -0.04 1.46 1.21 3g8iA1 LYS 216 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.36 3g8iA1 LYS 216 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 3g8iA1 LYS 216 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.56 3g8iA1 LYS 216 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 3g8iA1 LYS 216 HE3 -0.04 0.04 -0.07 -0.04 2.99 2.88 3g8iA1 ASN 217 H -0.12 0.31 -0.30 -0.55 8.53 7.87 3g8iA1 ASN 217 HA -0.18 0.19 0.85 -0.75 4.76 4.87 3g8iA1 ASN 217 HB2 -0.50 0.13 0.11 -0.04 2.88 2.58 3g8iA1 ASN 217 HB3 -0.56 -0.04 0.06 -0.04 2.79 2.20 3g8iA1 ASN 217 HD21 -0.07 -0.07 -0.15 -0.04 7.03 6.71 3g8iA1 ASN 217 HD22 -0.02 0.39 0.07 -0.04 7.74 8.14 3g8iA1 PHE 218 H -0.18 0.47 -0.01 -0.55 8.34 8.06 3g8iA1 PHE 218 HA -0.13 0.08 0.99 -0.75 4.62 4.81 3g8iA1 PHE 218 HB2 -0.46 0.05 0.11 -0.04 3.15 2.81 3g8iA1 PHE 218 HB3 -0.25 -0.03 0.06 -0.04 3.06 2.80 3g8iA1 PHE 218 HD2 -0.57 0.05 0.05 -0.04 7.28 6.77 3g8iA1 PHE 218 HE2 -0.57 -0.02 -0.09 -0.04 7.38 6.66 3g8iA1 PHE 218 HZ -0.56 -0.01 -0.10 -0.04 7.32 6.61 3g8iA1 ASN 219 H 0.05 0.13 0.12 -0.55 8.53 8.29 3g8iA1 ASN 219 HA 0.02 0.12 0.31 -0.75 4.76 4.46 3g8iA1 ASN 219 HB2 0.05 0.01 0.05 -0.04 2.88 2.95 3g8iA1 ASN 219 HB3 0.04 0.04 0.09 -0.04 2.79 2.92 3g8iA1 ASN 219 HD21 0.13 -0.04 -0.01 -0.04 7.03 7.06 3g8iA1 ASN 219 HD22 0.10 0.06 0.05 -0.04 7.74 7.91 3g8iA1 MET 220 H 0.06 0.06 -0.20 -0.55 8.47 7.83 3g8iA1 MET 220 HA 0.05 0.21 0.97 -0.75 4.52 5.00 3g8iA1 MET 220 HB2 0.06 -0.01 -0.10 -0.04 2.15 2.06 3g8iA1 MET 220 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.95 3g8iA1 MET 220 HG2 0.02 -0.02 -0.16 -0.04 2.63 2.42 3g8iA1 MET 220 HG3 0.03 0.03 -0.39 -0.04 2.56 2.18 3g8iA1 MET 220 HE3 0.08 0.01 -0.26 -0.04 2.10 1.90 3g8iA1 ASN 221 H 0.06 0.15 0.10 -0.55 8.53 8.29 3g8iA1 ASN 221 HA 0.05 0.24 0.57 -0.75 4.76 4.87 3g8iA1 ASN 221 HB2 0.29 -0.21 0.17 -0.04 2.88 3.08 3g8iA1 ASN 221 HB3 0.10 0.26 -0.06 -0.04 2.79 3.04 3g8iA1 ASN 221 HD21 0.08 0.02 -0.02 -0.04 7.03 7.07 3g8iA1 ASN 221 HD22 0.10 0.21 -0.07 -0.04 7.74 7.94 3g8iA1 LYS 222 H 0.19 0.14 0.13 -0.55 8.42 8.32 3g8iA1 LYS 222 HA 0.08 0.21 0.31 -0.75 4.32 4.18 3g8iA1 LYS 222 HB2 0.11 0.01 0.08 -0.04 1.87 2.04 3g8iA1 LYS 222 HB3 0.09 -0.11 0.09 -0.04 1.79 1.82 3g8iA1 LYS 222 HG2 0.06 0.00 0.00 -0.04 1.46 1.48 3g8iA1 LYS 222 HG3 0.07 0.11 0.10 -0.04 1.46 1.70 3g8iA1 LYS 222 HD2 0.07 -0.05 -0.07 -0.04 1.69 1.60 3g8iA1 LYS 222 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 3g8iA1 LYS 222 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 3g8iA1 LYS 222 HE3 0.06 0.04 0.01 -0.04 2.99 3.05 3g8iA1 VAL 223 H 0.11 0.04 -0.02 -0.55 8.24 7.82 3g8iA1 VAL 223 HA 0.06 0.12 0.40 -0.75 4.13 3.96 3g8iA1 VAL 223 HB 0.08 -0.03 0.08 -0.04 2.12 2.21 3g8iA1 VAL 223 HG13 0.05 0.03 -0.05 -0.04 0.97 0.96 3g8iA1 VAL 223 HG23 0.09 -0.01 0.09 -0.04 0.95 1.08 3g8iA1 LYS 224 H 0.07 0.02 -0.19 -0.55 8.42 7.78 3g8iA1 LYS 224 HA 0.05 0.07 0.42 -0.75 4.32 4.10 3g8iA1 LYS 224 HB2 0.05 0.01 0.10 -0.04 1.87 2.00 3g8iA1 LYS 224 HB3 0.06 -0.11 0.12 -0.04 1.79 1.82 3g8iA1 LYS 224 HG2 0.06 0.03 -0.27 -0.04 1.46 1.24 3g8iA1 LYS 224 HG3 0.05 0.01 0.04 -0.04 1.46 1.52 3g8iA1 LYS 224 HD2 0.05 0.01 0.06 -0.04 1.69 1.77 3g8iA1 LYS 224 HD3 0.06 -0.05 0.08 -0.04 1.68 1.73 3g8iA1 LYS 224 HE2 0.08 0.05 -0.03 -0.04 2.99 3.05 3g8iA1 LYS 224 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 3g8iA1 ALA 225 H 0.07 0.44 -0.25 -0.55 8.40 8.11 3g8iA1 ALA 225 HA 0.06 -0.01 0.31 -0.75 4.34 3.95 3g8iA1 ALA 225 HB3 0.06 -0.00 -0.00 -0.04 1.41 1.43 3g8iA1 ARG 226 H 0.06 0.66 0.01 -0.55 8.46 8.64 3g8iA1 ARG 226 HA 0.05 0.04 0.40 -0.75 4.34 4.07 3g8iA1 ARG 226 HB2 0.04 0.01 0.18 -0.04 1.90 2.09 3g8iA1 ARG 226 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 3g8iA1 ARG 226 HG2 0.05 0.07 0.11 -0.04 1.67 1.86 3g8iA1 ARG 226 HG3 0.04 -0.08 0.03 -0.04 1.67 1.62 3g8iA1 ARG 226 HD2 0.04 -0.03 0.02 -0.04 3.22 3.20 3g8iA1 ARG 226 HD3 0.04 -0.03 0.04 -0.04 3.22 3.23 3g8iA1 VAL 227 H 0.04 0.51 -0.10 -0.55 8.24 8.14 3g8iA1 VAL 227 HA 0.02 0.11 0.42 -0.75 4.13 3.93 3g8iA1 VAL 227 HB 0.03 0.06 0.16 -0.04 2.12 2.34 3g8iA1 VAL 227 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 3g8iA1 VAL 227 HG23 0.03 -0.01 0.04 -0.04 0.95 0.96 3g8iA1 ILE 228 H 0.04 0.53 -0.09 -0.55 8.25 8.18 3g8iA1 ILE 228 HA 0.02 0.00 0.39 -0.75 4.18 3.84 3g8iA1 ILE 228 HB 0.06 0.05 0.15 -0.04 1.89 2.11 3g8iA1 ILE 228 HG12 0.04 -0.04 0.03 -0.04 1.49 1.48 3g8iA1 ILE 228 HG13 0.05 0.08 0.12 -0.04 1.21 1.41 3g8iA1 ILE 228 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 3g8iA1 ILE 228 HD13 0.07 -0.02 0.00 -0.04 0.88 0.89 3g8iA1 LEU 229 H 0.04 0.58 -0.14 -0.55 8.37 8.30 3g8iA1 LEU 229 HA -0.04 -0.04 0.27 -0.75 4.35 3.78 3g8iA1 LEU 229 HB2 0.04 0.10 0.09 -0.04 1.64 1.83 3g8iA1 LEU 229 HB3 0.02 -0.14 -0.05 -0.04 1.64 1.43 3g8iA1 LEU 229 HG 0.09 0.11 0.05 -0.04 1.64 1.85 3g8iA1 LEU 229 HD13 0.11 -0.03 -0.23 -0.04 0.93 0.73 3g8iA1 LEU 229 HD23 0.20 -0.03 -0.09 -0.04 0.89 0.93 3g8iA1 SER 230 H 0.00 0.58 -0.31 -0.55 8.46 8.18 3g8iA1 SER 230 HA -0.04 0.14 0.58 -0.75 4.49 4.42 3g8iA1 SER 230 HB2 0.00 0.05 -0.00 -0.04 3.95 3.96 3g8iA1 SER 230 HB3 -0.01 -0.07 0.06 -0.04 3.93 3.87 3g8iA1 PRO 237 HA 0.02 0.05 0.26 -0.51 4.44 4.26 3g8iA1 PRO 237 HB2 0.01 0.02 -0.09 -0.04 2.28 2.18 3g8iA1 PRO 237 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 3g8iA1 PRO 237 HG2 0.03 -0.05 -0.01 -0.04 2.03 1.96 3g8iA1 PRO 237 HG3 0.01 -0.04 0.02 -0.04 2.03 1.98 3g8iA1 PRO 237 HD2 0.04 -0.04 0.07 -0.04 3.68 3.71 3g8iA1 PRO 237 HD3 0.02 -0.04 0.04 -0.04 3.65 3.63 3g8iA1 PRO 238 HA 0.12 0.20 0.48 -0.51 4.44 4.73 3g8iA1 PRO 238 HB2 0.14 -0.11 -0.43 -0.04 2.28 1.84 3g8iA1 PRO 238 HB3 0.12 0.16 -0.38 -0.04 2.02 1.88 3g8iA1 PRO 238 HG2 -0.02 -0.03 -0.12 -0.04 2.03 1.81 3g8iA1 PRO 238 HG3 0.04 0.13 -0.11 -0.04 2.03 2.05 3g8iA1 PRO 238 HD2 -0.02 0.03 0.09 -0.04 3.68 3.74 3g8iA1 PRO 238 HD3 0.01 0.17 0.06 -0.04 3.65 3.85 3g8iA1 PHE 239 H 0.26 0.45 0.29 -0.55 8.34 8.79 3g8iA1 PHE 239 HA 0.05 0.02 0.56 -0.75 4.62 4.49 3g8iA1 PHE 239 HB2 0.04 0.08 0.17 -0.04 3.15 3.39 3g8iA1 PHE 239 HB3 0.05 -0.03 0.16 -0.04 3.06 3.20 3g8iA1 PHE 239 HD2 0.02 -0.01 -0.10 -0.04 7.28 7.14 3g8iA1 PHE 239 HE2 -0.01 0.03 0.01 -0.04 7.38 7.37 3g8iA1 PHE 239 HZ -0.02 -0.11 0.06 -0.04 7.32 7.22 3g8iA1 VAL 240 H -0.49 0.11 0.19 -0.55 8.24 7.50 3g8iA1 VAL 240 HA 0.04 0.35 0.81 -0.75 4.13 4.58 3g8iA1 VAL 240 HB -0.12 -0.08 0.12 -0.04 2.12 2.00 3g8iA1 VAL 240 HG13 0.12 -0.04 -0.24 -0.04 0.97 0.78 3g8iA1 VAL 240 HG23 0.01 0.05 -0.04 -0.04 0.95 0.93 3g8iA1 ILE 241 H -0.03 0.77 0.38 -0.55 8.25 8.82 3g8iA1 ILE 241 HA -0.27 0.00 0.75 -0.75 4.18 3.91 3g8iA1 ILE 241 HB -0.07 -0.01 0.18 -0.04 1.89 1.95 3g8iA1 ILE 241 HG12 0.15 0.07 -0.20 -0.04 1.49 1.46 3g8iA1 ILE 241 HG13 0.11 0.11 -0.19 -0.04 1.21 1.20 3g8iA1 ILE 241 HG23 -0.39 -0.03 -0.18 -0.04 0.93 0.29 3g8iA1 ILE 241 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.82 3g8iA1 HIS 242 H -0.65 0.00 0.17 -0.55 8.41 7.39 3g8iA1 HIS 242 HA -0.15 0.11 0.91 -0.75 4.63 4.75 3g8iA1 HIS 242 HB2 -0.04 0.01 0.11 -0.04 3.26 3.30 3g8iA1 HIS 242 HB3 -0.08 0.06 -0.18 -0.04 3.20 2.96 3g8iA1 HIS 242 HD2 -0.18 0.12 -0.12 -0.04 6.97 6.74 3g8iA1 HIS 242 HE1 -0.04 0.00 -0.04 -0.04 7.75 7.63 3g8iA1 ASP 243 H -0.85 0.06 0.24 -0.55 8.40 7.31 3g8iA1 ASP 243 HA -0.01 0.23 0.59 -0.75 4.63 4.68 3g8iA1 ASP 243 HB2 -0.01 0.02 0.19 -0.04 2.71 2.87 3g8iA1 ASP 243 HB3 -0.00 0.20 -0.18 -0.04 2.70 2.68 3g8iA1 MET 244 H 0.06 0.25 0.16 -0.55 8.47 8.40 3g8iA1 MET 244 HA 0.08 0.10 0.45 -0.75 4.52 4.40 3g8iA1 MET 244 HB2 0.05 0.02 0.16 -0.04 2.15 2.33 3g8iA1 MET 244 HB3 0.05 0.07 0.04 -0.04 2.03 2.15 3g8iA1 MET 244 HG2 0.19 0.01 0.08 -0.04 2.63 2.86 3g8iA1 MET 244 HG3 0.08 0.07 0.06 -0.04 2.56 2.72 3g8iA1 MET 244 HE3 0.04 0.01 -0.02 -0.04 2.10 2.08 3g8iA1 GLU 245 H -0.07 0.09 -0.10 -0.55 8.60 7.96 3g8iA1 GLU 245 HA -0.01 0.16 0.47 -0.75 4.29 4.15 3g8iA1 GLU 245 HB2 -0.01 0.05 0.08 -0.04 2.09 2.18 3g8iA1 GLU 245 HB3 -0.04 -0.04 0.09 -0.04 1.99 1.95 3g8iA1 GLU 245 HG2 0.02 0.00 -0.29 -0.04 2.34 2.03 3g8iA1 GLU 245 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 3g8iA1 THR 246 H -0.23 0.02 -0.08 -0.55 8.28 7.45 3g8iA1 THR 246 HA 0.14 0.14 0.69 -0.75 4.39 4.60 3g8iA1 THR 246 HB -0.19 0.22 0.21 -0.04 4.32 4.53 3g8iA1 THR 246 HG23 -0.22 0.02 0.10 -0.04 1.22 1.08 3g8iA1 LEU 247 H -0.20 0.38 -0.18 -0.55 8.37 7.82 3g8iA1 LEU 247 HA -0.01 0.04 0.46 -0.75 4.35 4.08 3g8iA1 LEU 247 HB2 -0.08 -0.01 0.05 -0.04 1.64 1.56 3g8iA1 LEU 247 HB3 0.03 0.14 0.17 -0.04 1.64 1.93 3g8iA1 LEU 247 HG 0.07 0.05 -0.26 -0.04 1.64 1.46 3g8iA1 LEU 247 HD13 0.14 -0.00 -0.05 -0.04 0.93 0.97 3g8iA1 LEU 247 HD23 0.22 -0.00 -0.06 -0.04 0.89 1.00 3g8iA1 CYS 248 H 0.00 0.47 -0.10 -0.55 8.50 8.33 3g8iA1 CYS 248 HA 0.02 0.05 0.37 -0.75 4.58 4.27 3g8iA1 CYS 248 HB2 0.01 0.06 0.15 -0.04 2.97 3.15 3g8iA1 CYS 248 HB3 0.01 0.01 0.03 -0.04 2.97 2.98 3g8iA1 MET 249 H 0.03 0.47 -0.11 -0.55 8.47 8.31 3g8iA1 MET 249 HA -0.05 0.05 0.52 -0.75 4.52 4.29 3g8iA1 MET 249 HB2 0.12 0.07 0.17 -0.04 2.15 2.47 3g8iA1 MET 249 HB3 -0.16 -0.01 0.05 -0.04 2.03 1.87 3g8iA1 MET 249 HG2 0.04 -0.03 0.06 -0.04 2.63 2.66 3g8iA1 MET 249 HG3 0.11 0.23 0.14 -0.04 2.56 3.00 3g8iA1 MET 249 HE3 0.09 -0.04 -0.14 -0.04 2.10 1.98 3g8iA1 ALA 250 H 0.09 0.73 -0.05 -0.55 8.40 8.62 3g8iA1 ALA 250 HA -0.18 -0.01 0.33 -0.75 4.34 3.73 3g8iA1 ALA 250 HB3 0.16 0.02 0.06 -0.04 1.41 1.60 3g8iA1 GLU 251 H 0.01 0.49 -0.35 -0.55 8.60 8.21 3g8iA1 GLU 251 HA 0.02 -0.06 0.36 -0.75 4.29 3.85 3g8iA1 GLU 251 HB2 0.02 0.08 0.08 -0.04 2.09 2.22 3g8iA1 GLU 251 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 3g8iA1 GLU 251 HG2 0.05 -0.01 -0.05 -0.04 2.34 2.28 3g8iA1 GLU 251 HG3 0.04 0.10 -0.04 -0.04 2.34 2.40 3g8iA1 LYS 252 H -0.03 0.42 -0.23 -0.55 8.42 8.02 3g8iA1 LYS 252 HA -0.01 0.08 0.59 -0.75 4.32 4.22 3g8iA1 LYS 252 HB2 -0.05 0.10 0.27 -0.04 1.87 2.15 3g8iA1 LYS 252 HB3 -0.04 -0.05 -0.01 -0.04 1.79 1.65 3g8iA1 LYS 252 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 3g8iA1 LYS 252 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 3g8iA1 LYS 252 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 3g8iA1 LYS 252 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.59 3g8iA1 LYS 252 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3g8iA1 LYS 252 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3g8iA1 THR 253 H -0.09 0.46 -0.04 -0.55 8.28 8.06 3g8iA1 THR 253 HA -0.06 0.11 0.49 -0.75 4.39 4.17 3g8iA1 THR 253 HB -0.24 -0.03 0.04 -0.04 4.32 4.06 3g8iA1 THR 253 HG23 -0.13 -0.01 -0.07 -0.04 1.22 0.97 3g8iA1 LEU 254 H -0.04 0.70 0.14 -0.55 8.37 8.63 3g8iA1 LEU 254 HA 0.02 0.20 0.72 -0.75 4.35 4.54 3g8iA1 LEU 254 HB2 0.02 0.06 0.11 -0.04 1.64 1.78 3g8iA1 LEU 254 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 3g8iA1 LEU 254 HG -0.10 -0.08 -0.06 -0.04 1.64 1.36 3g8iA1 LEU 254 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.86 3g8iA1 LEU 254 HD23 0.02 0.05 -0.12 -0.04 0.89 0.79 3g8iA1 VAL 255 H 0.01 0.39 0.11 -0.55 8.24 8.21 3g8iA1 VAL 255 HA 0.04 0.10 0.63 -0.75 4.13 4.15 3g8iA1 VAL 255 HB 0.04 0.17 0.07 -0.04 2.12 2.36 3g8iA1 VAL 255 HG13 0.04 -0.04 0.06 -0.04 0.97 0.99 3g8iA1 VAL 255 HG23 0.03 0.04 -0.16 -0.04 0.95 0.82 3g8iA1 ALA 256 H 0.02 0.14 -0.60 -0.55 8.40 7.41 3g8iA1 ALA 256 HA 0.02 0.21 0.27 -0.75 4.34 4.08 3g8iA1 ALA 256 HB3 0.01 0.01 0.00 -0.04 1.41 1.40 3g8iA1 LYS 257 H 0.04 0.06 -0.16 -0.55 8.42 7.79 3g8iA1 LYS 257 HA 0.03 0.06 0.29 -0.75 4.32 3.95 3g8iA1 LYS 257 HB2 0.05 -0.01 -0.02 -0.04 1.87 1.84 3g8iA1 LYS 257 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 3g8iA1 LYS 257 HG2 0.02 0.01 -0.00 -0.04 1.46 1.45 3g8iA1 LYS 257 HG3 0.03 0.01 0.03 -0.04 1.46 1.48 3g8iA1 LYS 257 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 3g8iA1 LYS 257 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 3g8iA1 LYS 257 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 3g8iA1 LYS 257 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 3g8iA1 LEU 258 H 0.06 0.24 -0.41 -0.55 8.37 7.71 3g8iA1 LEU 258 HA 0.14 0.09 0.43 -0.75 4.35 4.26 3g8iA1 LEU 258 HB2 0.09 0.08 0.07 -0.04 1.64 1.84 3g8iA1 LEU 258 HB3 0.11 -0.03 0.03 -0.04 1.64 1.71 3g8iA1 LEU 258 HG 0.05 -0.01 -0.03 -0.04 1.64 1.61 3g8iA1 LEU 258 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 3g8iA1 LEU 258 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.72 3g8iA1 LYS 266 HA -0.01 -0.05 0.21 -0.75 4.32 3.71 3g8iA1 LYS 266 HB2 -0.01 -0.02 0.31 -0.04 1.87 2.11 3g8iA1 LYS 266 HB3 -0.02 0.03 0.36 -0.04 1.79 2.12 3g8iA1 LYS 266 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 3g8iA1 LYS 266 HG3 -0.00 -0.04 0.08 -0.04 1.46 1.46 3g8iA1 LYS 266 HD2 -0.00 0.00 -0.12 -0.04 1.69 1.52 3g8iA1 LYS 266 HD3 -0.00 0.00 -0.08 -0.04 1.68 1.56 3g8iA1 LYS 266 HE2 -0.02 -0.02 -0.14 -0.04 2.99 2.78 3g8iA1 LYS 266 HE3 -0.01 0.03 -0.28 -0.04 2.99 2.68 3g8iA1 GLU 267 H -0.02 0.09 0.07 -0.55 8.60 8.20 3g8iA1 GLU 267 HA -0.02 0.06 0.28 -0.75 4.29 3.86 3g8iA1 GLU 267 HB2 -0.02 0.10 0.14 -0.04 2.09 2.27 3g8iA1 GLU 267 HB3 -0.07 -0.09 0.07 -0.04 1.99 1.86 3g8iA1 GLU 267 HG2 -0.07 -0.22 -0.00 -0.04 2.34 2.00 3g8iA1 GLU 267 HG3 -0.03 0.07 0.10 -0.04 2.34 2.44 3g8iA1 ALA 268 H -0.03 0.14 0.17 -0.55 8.40 8.14 3g8iA1 ALA 268 HA -0.00 0.17 0.33 -0.75 4.34 4.08 3g8iA1 ALA 268 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3g8iA1 GLU 269 H -0.16 0.11 -0.04 -0.55 8.60 7.96 3g8iA1 GLU 269 HA -0.24 0.07 0.38 -0.75 4.29 3.74 3g8iA1 GLU 269 HB2 -0.49 -0.02 0.08 -0.04 2.09 1.62 3g8iA1 GLU 269 HB3 -1.55 0.06 -0.02 -0.04 1.99 0.44 3g8iA1 GLU 269 HG2 0.04 0.13 0.08 -0.04 2.34 2.56 3g8iA1 GLU 269 HG3 -0.13 0.04 0.07 -0.04 2.34 2.28 3g8iA1 VAL 270 H -0.31 0.08 -0.38 -0.55 8.24 7.08 3g8iA1 VAL 270 HA -0.21 0.02 0.28 -0.75 4.13 3.47 3g8iA1 VAL 270 HB -0.07 0.14 -0.02 -0.04 2.12 2.13 3g8iA1 VAL 270 HG13 0.05 0.03 -0.17 -0.04 0.97 0.84 3g8iA1 VAL 270 HG23 -0.08 -0.03 -0.10 -0.04 0.95 0.69 3g8iA1 ARG 271 H -0.04 0.47 -0.24 -0.55 8.46 8.09 3g8iA1 ARG 271 HA 0.08 0.05 0.40 -0.75 4.34 4.12 3g8iA1 ARG 271 HB2 0.03 0.01 0.03 -0.04 1.90 1.93 3g8iA1 ARG 271 HB3 0.05 -0.01 -0.06 -0.04 1.80 1.75 3g8iA1 ARG 271 HG2 0.01 -0.06 -0.44 -0.04 1.67 1.14 3g8iA1 ARG 271 HG3 -0.01 0.25 -0.35 -0.04 1.67 1.53 3g8iA1 ARG 271 HD2 0.01 -0.02 -0.19 -0.04 3.22 2.98 3g8iA1 ARG 271 HD3 0.00 0.36 -0.07 -0.04 3.22 3.47 3g8iA1 ILE 272 H 0.01 0.63 -0.05 -0.55 8.25 8.28 3g8iA1 ILE 272 HA 0.08 0.01 0.52 -0.75 4.18 4.04 3g8iA1 ILE 272 HB 0.00 0.06 0.16 -0.04 1.89 2.07 3g8iA1 ILE 272 HG12 0.13 -0.03 -0.04 -0.04 1.49 1.51 3g8iA1 ILE 272 HG13 0.07 0.08 -0.01 -0.04 1.21 1.30 3g8iA1 ILE 272 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.86 3g8iA1 ILE 272 HD13 0.09 -0.04 -0.15 -0.04 0.88 0.74 3g8iA1 PHE 273 H 0.13 0.78 -0.05 -0.55 8.34 8.65 3g8iA1 PHE 273 HA 0.13 -0.03 0.35 -0.75 4.62 4.31 3g8iA1 PHE 273 HB2 0.07 -0.01 0.07 -0.04 3.15 3.24 3g8iA1 PHE 273 HB3 0.07 0.18 0.13 -0.04 3.06 3.40 3g8iA1 PHE 273 HD2 0.21 0.01 -0.05 -0.04 7.28 7.41 3g8iA1 PHE 273 HE2 0.08 0.05 -0.14 -0.04 7.38 7.33 3g8iA1 PHE 273 HZ 0.00 0.02 -0.05 -0.04 7.32 7.26 3g8iA1 HIS 274 H 0.25 0.63 -0.19 -0.55 8.41 8.56 3g8iA1 HIS 274 HA -0.03 -0.01 0.47 -0.75 4.63 4.30 3g8iA1 HIS 274 HB2 0.08 0.05 0.14 -0.04 3.26 3.49 3g8iA1 HIS 274 HB3 0.05 0.14 0.16 -0.04 3.20 3.51 3g8iA1 HIS 274 HD2 0.03 0.04 -0.06 -0.04 6.97 6.94 3g8iA1 HIS 274 HE1 0.07 -0.03 0.01 -0.04 7.75 7.75 3g8iA1 CYS 275 H 0.07 0.51 -0.22 -0.55 8.50 8.31 3g8iA1 CYS 275 HA -0.13 -0.00 0.43 -0.75 4.58 4.13 3g8iA1 CYS 275 HB2 0.04 0.09 0.16 -0.04 2.97 3.21 3g8iA1 CYS 275 HB3 -0.01 -0.10 0.02 -0.04 2.97 2.84 3g8iA1 CYS 276 H -0.01 0.64 -0.02 -0.55 8.50 8.57 3g8iA1 CYS 276 HA -0.03 0.01 0.58 -0.75 4.58 4.39 3g8iA1 CYS 276 HB2 0.00 0.15 0.15 -0.04 2.97 3.23 3g8iA1 CYS 276 HB3 0.05 -0.03 -0.01 -0.04 2.97 2.93 3g8iA1 GLN 277 H -0.19 0.60 -0.08 -0.55 8.47 8.24 3g8iA1 GLN 277 HA -0.08 -0.02 0.49 -0.75 4.36 3.99 3g8iA1 GLN 277 HB2 -0.07 -0.10 0.14 -0.04 2.15 2.08 3g8iA1 GLN 277 HB3 -0.32 0.12 0.14 -0.04 2.02 1.92 3g8iA1 GLN 277 HG2 -0.18 0.22 0.17 -0.04 2.40 2.56 3g8iA1 GLN 277 HG3 -0.06 -0.11 -0.03 -0.04 2.39 2.15 3g8iA1 GLN 277 HE21 -0.01 0.20 0.09 -0.04 6.97 7.21 3g8iA1 GLN 277 HE22 -0.42 0.06 -0.10 -0.04 7.69 7.19 3g8iA1 CYS 278 H -0.25 0.52 -0.18 -0.55 8.50 8.04 3g8iA1 CYS 278 HA -0.17 -0.03 0.56 -0.75 4.58 4.19 3g8iA1 CYS 278 HB2 -0.17 0.14 0.16 -0.04 2.97 3.06 3g8iA1 CYS 278 HB3 -0.10 -0.05 0.07 -0.04 2.97 2.84 3g8iA1 THR 279 H -0.12 0.47 -0.23 -0.55 8.28 7.86 3g8iA1 THR 279 HA -0.11 -0.01 0.52 -0.75 4.39 4.03 3g8iA1 THR 279 HB -0.09 0.28 0.28 -0.04 4.32 4.75 3g8iA1 THR 279 HG23 -0.10 -0.02 -0.09 -0.04 1.22 0.97 3g8iA1 SER 280 H -0.11 0.42 -0.09 -0.55 8.46 8.13 3g8iA1 SER 280 HA -0.19 0.03 0.52 -0.75 4.49 4.09 3g8iA1 SER 280 HB2 -0.09 0.08 0.12 -0.04 3.95 4.03 3g8iA1 SER 280 HB3 -0.25 -0.04 -0.04 -0.04 3.93 3.56 3g8iA1 VAL 281 H -0.19 0.66 -0.04 -0.55 8.24 8.11 3g8iA1 VAL 281 HA -0.24 -0.01 0.49 -0.75 4.13 3.61 3g8iA1 VAL 281 HB -0.28 0.14 0.22 -0.04 2.12 2.15 3g8iA1 VAL 281 HG13 -0.27 -0.01 -0.08 -0.04 0.97 0.57 3g8iA1 VAL 281 HG23 -0.78 0.01 0.07 -0.04 0.95 0.21 3g8iA1 GLU 282 H -0.12 0.53 -0.16 -0.55 8.60 8.30 3g8iA1 GLU 282 HA -0.06 0.02 0.41 -0.75 4.29 3.90 3g8iA1 GLU 282 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 3g8iA1 GLU 282 HB3 -0.05 0.11 0.18 -0.04 1.99 2.19 3g8iA1 GLU 282 HG2 0.02 -0.01 -0.18 -0.04 2.34 2.13 3g8iA1 GLU 282 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 3g8iA1 THR 283 H -0.10 0.61 -0.04 -0.55 8.28 8.20 3g8iA1 THR 283 HA 0.00 0.00 0.55 -0.75 4.39 4.19 3g8iA1 THR 283 HB -0.17 0.06 0.15 -0.04 4.32 4.31 3g8iA1 THR 283 HG23 -0.10 -0.02 -0.03 -0.04 1.22 1.03 3g8iA1 VAL 284 H -0.16 0.68 -0.22 -0.55 8.24 7.99 3g8iA1 VAL 284 HA -0.14 -0.01 0.37 -0.75 4.13 3.60 3g8iA1 VAL 284 HB -0.17 0.10 0.16 -0.04 2.12 2.17 3g8iA1 VAL 284 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 3g8iA1 VAL 284 HG23 -0.33 0.02 -0.01 -0.04 0.95 0.58 3g8iA1 THR 285 H -0.09 0.49 -0.15 -0.55 8.28 7.98 3g8iA1 THR 285 HA -0.06 -0.03 0.49 -0.75 4.39 4.04 3g8iA1 THR 285 HB -0.06 0.22 0.28 -0.04 4.32 4.72 3g8iA1 THR 285 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.02 3g8iA1 GLU 286 H -0.06 0.46 -0.11 -0.55 8.60 8.35 3g8iA1 GLU 286 HA -0.17 0.06 0.68 -0.75 4.29 4.11 3g8iA1 GLU 286 HB2 0.04 0.04 0.19 -0.04 2.09 2.32 3g8iA1 GLU 286 HB3 -0.46 0.04 -0.01 -0.04 1.99 1.52 3g8iA1 GLU 286 HG2 -0.10 0.08 0.16 -0.04 2.34 2.43 3g8iA1 GLU 286 HG3 -0.04 0.14 0.13 -0.04 2.34 2.52 3g8iA1 LEU 287 H -0.01 0.62 -0.07 -0.55 8.37 8.37 3g8iA1 LEU 287 HA 0.14 0.01 0.38 -0.75 4.35 4.12 3g8iA1 LEU 287 HB2 -0.03 0.10 0.16 -0.04 1.64 1.83 3g8iA1 LEU 287 HB3 0.02 -0.04 -0.07 -0.04 1.64 1.52 3g8iA1 LEU 287 HG 0.22 0.04 -0.02 -0.04 1.64 1.84 3g8iA1 LEU 287 HD13 -0.14 -0.03 -0.11 -0.04 0.93 0.61 3g8iA1 LEU 287 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 3g8iA1 THR 288 H -0.05 0.57 -0.13 -0.55 8.28 8.12 3g8iA1 THR 288 HA -0.05 0.03 0.54 -0.75 4.39 4.16 3g8iA1 THR 288 HB -0.04 0.14 0.14 -0.04 4.32 4.52 3g8iA1 THR 288 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 3g8iA1 GLU 289 H -0.08 0.40 -0.19 -0.55 8.60 8.18 3g8iA1 GLU 289 HA -0.06 0.01 0.46 -0.75 4.29 3.95 3g8iA1 GLU 289 HB2 -0.12 0.16 0.19 -0.04 2.09 2.28 3g8iA1 GLU 289 HB3 -0.09 -0.02 -0.00 -0.04 1.99 1.83 3g8iA1 GLU 289 HG2 -0.06 0.12 0.10 -0.04 2.34 2.46 3g8iA1 GLU 289 HG3 -0.07 -0.01 0.04 -0.04 2.34 2.26 3g8iA1 PHE 290 H -0.07 0.69 -0.03 -0.55 8.34 8.36 3g8iA1 PHE 290 HA -0.16 0.02 0.41 -0.75 4.62 4.13 3g8iA1 PHE 290 HB2 -0.48 0.04 0.01 -0.04 3.15 2.69 3g8iA1 PHE 290 HB3 -0.15 0.02 0.11 -0.04 3.06 3.00 3g8iA1 PHE 290 HD2 0.05 0.05 -0.29 -0.04 7.28 7.04 3g8iA1 PHE 290 HE2 0.16 0.06 -0.12 -0.04 7.38 7.43 3g8iA1 PHE 290 HZ 0.14 0.09 0.01 -0.04 7.32 7.52 3g8iA1 ALA 291 H -0.10 0.51 -0.41 -0.55 8.40 7.86 3g8iA1 ALA 291 HA -0.61 -0.02 0.29 -0.75 4.34 3.24 3g8iA1 ALA 291 HB3 -0.90 0.01 0.10 -0.04 1.41 0.57 3g8iA1 LYS 292 H -0.20 0.54 -0.16 -0.55 8.42 8.05 3g8iA1 LYS 292 HA 0.13 -0.07 0.35 -0.75 4.32 3.97 3g8iA1 LYS 292 HB2 -0.04 0.15 0.10 -0.04 1.87 2.03 3g8iA1 LYS 292 HB3 0.02 -0.09 0.06 -0.04 1.79 1.73 3g8iA1 LYS 292 HG2 0.18 -0.08 -0.00 -0.04 1.46 1.52 3g8iA1 LYS 292 HG3 0.01 0.31 0.08 -0.04 1.46 1.82 3g8iA1 LYS 292 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 3g8iA1 LYS 292 HD3 0.06 -0.05 -0.01 -0.04 1.68 1.64 3g8iA1 LYS 292 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.85 3g8iA1 LYS 292 HE3 -0.01 0.08 -0.11 -0.04 2.99 2.91 3g8iA1 ALA 293 H -0.21 0.39 -0.55 -0.55 8.40 7.48 3g8iA1 ALA 293 HA -0.07 0.05 0.68 -0.75 4.34 4.25 3g8iA1 ALA 293 HB3 -0.11 -0.00 0.08 -0.04 1.41 1.33 3g8iA1 ILE 294 H -0.30 0.49 -0.21 -0.55 8.25 7.68 3g8iA1 ILE 294 HA -0.18 0.05 0.58 -0.75 4.18 3.88 3g8iA1 ILE 294 HB -0.16 0.05 0.16 -0.04 1.89 1.90 3g8iA1 ILE 294 HG12 -0.44 -0.08 0.02 -0.04 1.49 0.95 3g8iA1 ILE 294 HG13 -0.75 0.19 0.04 -0.04 1.21 0.65 3g8iA1 ILE 294 HG23 -0.04 0.00 -0.08 -0.04 0.93 0.78 3g8iA1 ILE 294 HD13 -0.33 -0.02 0.02 -0.04 0.88 0.51 3g8iA1 PRO 295 HA 0.01 0.02 0.36 -0.51 4.44 4.31 3g8iA1 PRO 295 HB2 0.01 -0.02 0.06 -0.04 2.28 2.30 3g8iA1 PRO 295 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 3g8iA1 PRO 295 HG2 0.00 -0.07 0.09 -0.04 2.03 2.02 3g8iA1 PRO 295 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 3g8iA1 PRO 295 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 3g8iA1 PRO 295 HD3 -0.06 0.26 0.30 -0.04 3.65 4.11 3g8iA1 GLY 296 H 0.02 0.13 0.12 -0.55 8.43 8.15 3g8iA1 GLY 296 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 3g8iA1 GLY 296 HA3 0.03 0.22 0.80 -0.51 4.01 4.56 3g8iA1 PHE 297 H 0.15 0.61 -0.30 -0.55 8.34 8.26 3g8iA1 PHE 297 HA -0.03 -0.01 0.18 -0.75 4.62 4.01 3g8iA1 PHE 297 HB2 -0.05 0.00 0.04 -0.04 3.15 3.09 3g8iA1 PHE 297 HB3 -0.06 0.20 0.10 -0.04 3.06 3.26 3g8iA1 PHE 297 HD2 -0.03 -0.01 -0.26 -0.04 7.28 6.94 3g8iA1 PHE 297 HE2 -0.00 0.01 -0.11 -0.04 7.38 7.23 3g8iA1 PHE 297 HZ -0.00 0.09 0.00 -0.04 7.32 7.37 3g8iA1 ALA 298 H 0.13 0.24 -0.04 -0.55 8.40 8.19 3g8iA1 ALA 298 HA 0.05 0.07 0.39 -0.75 4.34 4.10 3g8iA1 ALA 298 HB3 0.04 0.03 0.09 -0.04 1.41 1.52 3g8iA1 ASN 299 H -0.06 0.21 -0.71 -0.55 8.53 7.43 3g8iA1 ASN 299 HA -0.07 0.12 0.60 -0.75 4.76 4.66 3g8iA1 ASN 299 HB2 -0.09 0.14 0.04 -0.04 2.88 2.93 3g8iA1 ASN 299 HB3 -0.11 -0.06 0.07 -0.04 2.79 2.65 3g8iA1 ASN 299 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.94 3g8iA1 ASN 299 HD22 -0.04 0.00 0.00 -0.04 7.74 7.66 3g8iA1 LEU 300 H -0.20 0.39 -0.17 -0.55 8.37 7.84 3g8iA1 LEU 300 HA -0.16 -0.04 0.48 -0.75 4.35 3.88 3g8iA1 LEU 300 HB2 -0.39 0.11 -0.04 -0.04 1.64 1.29 3g8iA1 LEU 300 HB3 -0.19 -0.17 0.06 -0.04 1.64 1.30 3g8iA1 LEU 300 HG -0.25 0.17 0.08 -0.04 1.64 1.59 3g8iA1 LEU 300 HD13 -0.39 -0.01 -0.09 -0.04 0.93 0.40 3g8iA1 LEU 300 HD23 -0.09 -0.03 -0.10 -0.04 0.89 0.63 3g8iA1 ASP 301 H -0.09 0.03 0.16 -0.55 8.40 7.95 3g8iA1 ASP 301 HA -0.06 0.14 0.55 -0.75 4.63 4.51 3g8iA1 ASP 301 HB2 -0.04 0.09 0.19 -0.04 2.71 2.90 3g8iA1 ASP 301 HB3 -0.05 -0.22 0.13 -0.04 2.70 2.52 3g8iA1 LEU 302 H -0.05 0.19 0.18 -0.55 8.37 8.15 3g8iA1 LEU 302 HA -0.07 0.15 0.34 -0.75 4.35 4.02 3g8iA1 LEU 302 HB2 -0.03 0.08 0.17 -0.04 1.64 1.82 3g8iA1 LEU 302 HB3 -0.02 -0.04 0.11 -0.04 1.64 1.65 3g8iA1 LEU 302 HG -0.01 0.04 0.03 -0.04 1.64 1.67 3g8iA1 LEU 302 HD13 -0.00 -0.00 -0.11 -0.04 0.93 0.77 3g8iA1 LEU 302 HD23 -0.00 0.00 0.05 -0.04 0.89 0.90 3g8iA1 ASN 303 H -0.03 0.07 -0.17 -0.55 8.53 7.85 3g8iA1 ASN 303 HA -0.00 0.14 0.57 -0.75 4.76 4.72 3g8iA1 ASN 303 HB2 -0.01 -0.06 0.07 -0.04 2.88 2.85 3g8iA1 ASN 303 HB3 0.01 0.10 0.05 -0.04 2.79 2.91 3g8iA1 ASN 303 HD21 -0.00 0.06 0.02 -0.04 7.03 7.07 3g8iA1 ASN 303 HD22 -0.01 -0.09 0.06 -0.04 7.74 7.66 3g8iA1 ASP 304 H -0.05 0.11 -0.22 -0.55 8.40 7.70 3g8iA1 ASP 304 HA -0.01 0.09 0.54 -0.75 4.63 4.49 3g8iA1 ASP 304 HB2 -0.09 0.12 0.16 -0.04 2.71 2.87 3g8iA1 ASP 304 HB3 -0.08 0.08 -0.02 -0.04 2.70 2.63 3g8iA1 GLN 305 H -0.13 0.46 -0.18 -0.55 8.47 8.07 3g8iA1 GLN 305 HA -0.28 0.05 0.36 -0.75 4.36 3.74 3g8iA1 GLN 305 HB2 -0.08 0.07 0.11 -0.04 2.15 2.21 3g8iA1 GLN 305 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 3g8iA1 GLN 305 HG2 -1.17 0.03 -0.06 -0.04 2.40 1.16 3g8iA1 GLN 305 HG3 -0.37 0.01 -0.23 -0.04 2.39 1.76 3g8iA1 GLN 305 HE21 -0.08 0.01 -0.04 -0.04 6.97 6.83 3g8iA1 GLN 305 HE22 -0.18 0.37 -0.27 -0.04 7.69 7.56 3g8iA1 VAL 306 H -0.00 0.39 -0.30 -0.55 8.24 7.78 3g8iA1 VAL 306 HA 0.04 0.03 0.37 -0.75 4.13 3.83 3g8iA1 VAL 306 HB 0.02 0.07 0.18 -0.04 2.12 2.34 3g8iA1 VAL 306 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 3g8iA1 VAL 306 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 3g8iA1 THR 307 H 0.04 0.45 -0.11 -0.55 8.28 8.11 3g8iA1 THR 307 HA 0.13 0.05 0.43 -0.75 4.39 4.24 3g8iA1 THR 307 HB 0.06 0.01 0.17 -0.04 4.32 4.52 3g8iA1 THR 307 HG23 0.16 -0.00 -0.23 -0.04 1.22 1.11 3g8iA1 LEU 308 H 0.09 0.59 -0.16 -0.55 8.37 8.34 3g8iA1 LEU 308 HA 0.14 0.06 0.51 -0.75 4.35 4.31 3g8iA1 LEU 308 HB2 0.22 0.04 0.12 -0.04 1.64 1.98 3g8iA1 LEU 308 HB3 0.24 0.09 0.05 -0.04 1.64 1.98 3g8iA1 LEU 308 HG 0.04 0.05 0.02 -0.04 1.64 1.70 3g8iA1 LEU 308 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.84 3g8iA1 LEU 308 HD23 0.08 0.03 0.10 -0.04 0.89 1.06 3g8iA1 LEU 309 H 0.12 0.47 -0.16 -0.55 8.37 8.26 3g8iA1 LEU 309 HA 0.04 0.02 0.42 -0.75 4.35 4.07 3g8iA1 LEU 309 HB2 0.06 0.11 0.18 -0.04 1.64 1.96 3g8iA1 LEU 309 HB3 -0.01 -0.07 0.00 -0.04 1.64 1.52 3g8iA1 LEU 309 HG 0.19 0.02 -0.02 -0.04 1.64 1.79 3g8iA1 LEU 309 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.96 3g8iA1 LEU 309 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 3g8iA1 LYS 310 H 0.01 0.64 -0.05 -0.55 8.42 8.46 3g8iA1 LYS 310 HA -0.14 -0.06 0.39 -0.75 4.32 3.76 3g8iA1 LYS 310 HB2 -0.09 -0.06 0.11 -0.04 1.87 1.79 3g8iA1 LYS 310 HB3 -0.10 0.07 0.21 -0.04 1.79 1.93 3g8iA1 LYS 310 HG2 -0.75 0.03 -0.21 -0.04 1.46 0.49 3g8iA1 LYS 310 HG3 -0.26 -0.01 0.10 -0.04 1.46 1.25 3g8iA1 LYS 310 HD2 -0.10 -0.10 -0.03 -0.04 1.69 1.42 3g8iA1 LYS 310 HD3 -0.16 -0.05 -0.00 -0.04 1.68 1.43 3g8iA1 LYS 310 HE2 -0.05 -0.12 -0.01 -0.04 2.99 2.77 3g8iA1 LYS 310 HE3 -0.55 -0.01 -0.04 -0.04 2.99 2.35 3g8iA1 TYR 311 H 0.09 0.52 -0.14 -0.55 8.29 8.21 3g8iA1 TYR 311 HA 0.00 0.11 0.60 -0.75 4.56 4.52 3g8iA1 TYR 311 HB2 0.00 0.10 0.11 -0.04 3.06 3.23 3g8iA1 TYR 311 HB3 -0.01 -0.07 0.11 -0.04 2.98 2.98 3g8iA1 TYR 311 HD2 -0.01 0.11 0.09 -0.04 7.15 7.30 3g8iA1 TYR 311 HE2 -0.02 0.02 0.02 -0.04 6.85 6.83 3g8iA1 GLY 312 H 0.04 0.30 -0.33 -0.55 8.43 7.90 3g8iA1 GLY 312 HA2 0.02 0.11 0.77 -0.51 4.01 4.40 3g8iA1 GLY 312 HA3 0.02 0.17 0.29 -0.51 4.01 3.98 3g8iA1 VAL 313 H -0.09 0.63 0.02 -0.55 8.24 8.25 3g8iA1 VAL 313 HA -0.15 0.03 0.16 -0.75 4.13 3.42 3g8iA1 VAL 313 HB -0.34 -0.09 0.01 -0.04 2.12 1.66 3g8iA1 VAL 313 HG13 -0.12 0.11 0.07 -0.04 0.97 0.99 3g8iA1 VAL 313 HG23 -0.47 0.04 0.00 -0.04 0.95 0.48 3g8iA1 TYR 314 H -0.09 0.27 -0.21 -0.55 8.29 7.70 3g8iA1 TYR 314 HA -0.44 0.03 0.36 -0.75 4.56 3.76 3g8iA1 TYR 314 HB2 -0.11 0.11 0.02 -0.04 3.06 3.04 3g8iA1 TYR 314 HB3 -0.08 -0.00 -0.07 -0.04 2.98 2.79 3g8iA1 TYR 314 HD2 -0.58 0.05 -0.01 -0.04 7.15 6.57 3g8iA1 TYR 314 HE2 -0.54 0.01 -0.04 -0.04 6.85 6.24 3g8iA1 GLU 315 H -0.00 0.23 -0.30 -0.55 8.60 7.98 3g8iA1 GLU 315 HA 0.00 0.04 0.48 -0.75 4.29 4.05 3g8iA1 GLU 315 HB2 -0.05 0.17 0.10 -0.04 2.09 2.26 3g8iA1 GLU 315 HB3 -0.07 -0.03 -0.04 -0.04 1.99 1.81 3g8iA1 GLU 315 HG2 0.01 -0.04 -0.24 -0.04 2.34 2.02 3g8iA1 GLU 315 HG3 0.04 -0.02 -0.00 -0.04 2.34 2.32 3g8iA1 ALA 316 H -0.13 0.61 -0.16 -0.55 8.40 8.17 3g8iA1 ALA 316 HA -0.15 -0.01 0.40 -0.75 4.34 3.83 3g8iA1 ALA 316 HB3 -0.14 0.03 0.05 -0.04 1.41 1.31 3g8iA1 ILE 317 H -0.31 0.60 -0.15 -0.55 8.25 7.84 3g8iA1 ILE 317 HA -0.29 -0.02 0.34 -0.75 4.18 3.45 3g8iA1 ILE 317 HB -0.65 0.06 0.18 -0.04 1.89 1.44 3g8iA1 ILE 317 HG12 -0.32 -0.07 -0.02 -0.04 1.49 1.04 3g8iA1 ILE 317 HG13 -0.36 0.15 0.00 -0.04 1.21 0.96 3g8iA1 ILE 317 HG23 -0.55 -0.02 -0.16 -0.04 0.93 0.16 3g8iA1 ILE 317 HD13 -0.65 -0.03 -0.11 -0.04 0.88 0.05 3g8iA1 PHE 318 H -0.41 0.60 -0.10 -0.55 8.34 7.88 3g8iA1 PHE 318 HA -0.16 -0.00 0.47 -0.75 4.62 4.17 3g8iA1 PHE 318 HB2 -0.31 0.10 0.09 -0.04 3.15 2.98 3g8iA1 PHE 318 HB3 -0.33 -0.04 0.04 -0.04 3.06 2.69 3g8iA1 PHE 318 HD2 -0.16 0.01 -0.06 -0.04 7.28 7.03 3g8iA1 PHE 318 HE2 -0.25 -0.03 -0.06 -0.04 7.38 7.01 3g8iA1 PHE 318 HZ -1.05 -0.03 -0.04 -0.04 7.32 6.16 3g8iA1 ALA 319 H -0.12 0.53 -0.24 -0.55 8.40 8.02 3g8iA1 ALA 319 HA -0.33 0.01 0.45 -0.75 4.34 3.72 3g8iA1 ALA 319 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3g8iA1 MET 320 H -0.12 0.63 -0.11 -0.55 8.47 8.33 3g8iA1 MET 320 HA 0.00 -0.01 0.49 -0.75 4.52 4.26 3g8iA1 MET 320 HB2 -0.23 0.15 0.12 -0.04 2.15 2.15 3g8iA1 MET 320 HB3 -0.23 -0.06 -0.04 -0.04 2.03 1.66 3g8iA1 MET 320 HG2 -0.12 -0.09 -0.04 -0.04 2.63 2.34 3g8iA1 MET 320 HG3 -0.20 0.10 0.02 -0.04 2.56 2.44 3g8iA1 MET 320 HE3 -0.48 0.02 -0.13 -0.04 2.10 1.47 3g8iA1 LEU 321 H -0.07 0.80 -0.00 -0.55 8.37 8.54 3g8iA1 LEU 321 HA -0.04 -0.04 0.35 -0.75 4.35 3.87 3g8iA1 LEU 321 HB2 0.05 0.11 0.11 -0.04 1.64 1.87 3g8iA1 LEU 321 HB3 0.01 -0.02 -0.12 -0.04 1.64 1.45 3g8iA1 LEU 321 HG -0.06 0.05 -0.08 -0.04 1.64 1.50 3g8iA1 LEU 321 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 3g8iA1 LEU 321 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 3g8iA1 SER 322 H 0.04 0.37 -0.64 -0.55 8.46 7.69 3g8iA1 SER 322 HA 0.06 -0.02 0.31 -0.75 4.49 4.08 3g8iA1 SER 322 HB2 0.23 0.27 0.09 -0.04 3.95 4.50 3g8iA1 SER 322 HB3 0.27 -0.05 0.02 -0.04 3.93 4.14 3g8iA1 SER 323 H 0.08 0.46 -0.39 -0.55 8.46 8.06 3g8iA1 SER 323 HA 0.09 0.05 0.30 -0.75 4.49 4.18 3g8iA1 SER 323 HB2 0.05 0.05 -0.14 -0.04 3.95 3.88 3g8iA1 SER 323 HB3 0.08 -0.14 -0.02 -0.04 3.93 3.80 3g8iA1 VAL 324 H 0.03 0.44 -0.32 -0.55 8.24 7.84 3g8iA1 VAL 324 HA 0.08 0.14 0.73 -0.75 4.13 4.32 3g8iA1 VAL 324 HB 0.06 -0.17 0.21 -0.04 2.12 2.18 3g8iA1 VAL 324 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 3g8iA1 VAL 324 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.92 3g8iA1 MET 325 H 0.05 0.50 -0.24 -0.55 8.47 8.24 3g8iA1 MET 325 HA 0.10 0.18 1.22 -0.75 4.52 5.27 3g8iA1 MET 325 HB2 -0.06 0.03 0.05 -0.04 2.15 2.13 3g8iA1 MET 325 HB3 -0.24 -0.01 0.01 -0.04 2.03 1.75 3g8iA1 MET 325 HG2 -0.29 -0.07 -0.18 -0.04 2.63 2.05 3g8iA1 MET 325 HG3 -0.09 0.12 -0.20 -0.04 2.56 2.36 3g8iA1 MET 325 HE3 -1.11 -0.04 -0.32 -0.04 2.10 0.59 3g8iA1 ASN 326 H 0.29 0.60 0.37 -0.55 8.53 9.24 3g8iA1 ASN 326 HA 0.15 0.26 0.70 -0.75 4.76 5.11 3g8iA1 ASN 326 HB2 0.12 -0.11 0.20 -0.04 2.88 3.05 3g8iA1 ASN 326 HB3 0.14 0.16 -0.05 -0.04 2.79 3.00 3g8iA1 ASN 326 HD21 0.07 0.02 -0.08 -0.04 7.03 7.00 3g8iA1 ASN 326 HD22 0.09 0.10 -0.07 -0.04 7.74 7.81 3g8iA1 LYS 327 H 0.13 0.20 0.15 -0.55 8.42 8.34 3g8iA1 LYS 327 HA 0.15 0.12 0.28 -0.75 4.32 4.13 3g8iA1 LYS 327 HB2 0.05 0.00 0.10 -0.04 1.87 1.98 3g8iA1 LYS 327 HB3 0.07 0.05 0.11 -0.04 1.79 1.98 3g8iA1 LYS 327 HG2 0.06 0.04 0.10 -0.04 1.46 1.62 3g8iA1 LYS 327 HG3 0.08 -0.05 0.04 -0.04 1.46 1.49 3g8iA1 LYS 327 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 3g8iA1 LYS 327 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 3g8iA1 LYS 327 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 3g8iA1 LYS 327 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 3g8iA1 ASP 328 H 0.20 0.03 -0.45 -0.55 8.40 7.63 3g8iA1 ASP 328 HA 0.03 0.18 0.85 -0.75 4.63 4.93 3g8iA1 ASP 328 HB2 0.27 0.07 -0.02 -0.04 2.71 2.99 3g8iA1 ASP 328 HB3 0.19 -0.05 0.06 -0.04 2.70 2.87 3g8iA1 GLY 329 H 0.32 0.37 0.05 -0.55 8.43 8.63 3g8iA1 GLY 329 HA2 0.05 -0.00 0.34 -0.51 4.01 3.89 3g8iA1 GLY 329 HA3 -0.49 0.13 0.63 -0.51 4.01 3.77 3g8iA1 MET 330 H -0.61 0.57 0.34 -0.55 8.47 8.22 3g8iA1 MET 330 HA 0.13 0.35 1.02 -0.75 4.52 5.27 3g8iA1 MET 330 HB2 -0.03 0.11 -0.04 -0.04 2.15 2.15 3g8iA1 MET 330 HB3 -0.04 -0.06 -0.31 -0.04 2.03 1.59 3g8iA1 MET 330 HG2 0.02 -0.09 -0.03 -0.04 2.63 2.49 3g8iA1 MET 330 HG3 -0.02 0.16 -0.26 -0.04 2.56 2.39 3g8iA1 MET 330 HE3 -0.07 0.03 -0.09 -0.04 2.10 1.93 3g8iA1 LEU 331 H 0.13 0.45 0.29 -0.55 8.37 8.69 3g8iA1 LEU 331 HA 0.20 0.29 0.81 -0.75 4.35 4.90 3g8iA1 LEU 331 HB2 0.08 -0.09 0.07 -0.04 1.64 1.67 3g8iA1 LEU 331 HB3 0.11 -0.08 0.14 -0.04 1.64 1.76 3g8iA1 LEU 331 HG 0.18 0.08 0.13 -0.04 1.64 2.00 3g8iA1 LEU 331 HD13 0.09 0.00 0.04 -0.04 0.93 1.03 3g8iA1 LEU 331 HD23 0.23 0.02 -0.08 -0.04 0.89 1.02 3g8iA1 VAL 332 H 0.08 0.57 0.19 -0.55 8.24 8.54 3g8iA1 VAL 332 HA -0.04 0.18 0.72 -0.75 4.13 4.24 3g8iA1 VAL 332 HB -0.00 -0.04 0.01 -0.04 2.12 2.05 3g8iA1 VAL 332 HG13 0.01 0.03 -0.36 -0.04 0.97 0.61 3g8iA1 VAL 332 HG23 0.07 -0.01 -0.35 -0.04 0.95 0.62 3g8iA1 ALA 333 H -0.14 0.20 0.07 -0.55 8.40 7.98 3g8iA1 ALA 333 HA -0.36 0.08 0.34 -0.75 4.34 3.65 3g8iA1 ALA 333 HB3 0.06 0.05 -0.08 -0.04 1.41 1.39 3g8iA1 TYR 334 H -0.47 0.07 -0.17 -0.55 8.29 7.16 3g8iA1 TYR 334 HA 0.02 0.01 0.19 -0.75 4.56 4.03 3g8iA1 TYR 334 HB2 0.02 0.16 -0.02 -0.04 3.06 3.18 3g8iA1 TYR 334 HB3 0.02 0.05 0.11 -0.04 2.98 3.12 3g8iA1 TYR 334 HD2 0.01 0.08 -0.18 -0.04 7.15 7.01 3g8iA1 TYR 334 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.81 3g8iA1 GLY 335 H 0.05 0.07 -0.38 -0.55 8.43 7.63 3g8iA1 GLY 335 HA2 0.10 -0.01 0.31 -0.51 4.01 3.89 3g8iA1 GLY 335 HA3 0.10 0.12 0.55 -0.51 4.01 4.26 3g8iA1 ASN 336 H 0.12 0.63 -0.19 -0.55 8.53 8.54 3g8iA1 ASN 336 HA 0.10 0.11 0.56 -0.75 4.76 4.78 3g8iA1 ASN 336 HB2 0.13 0.20 0.18 -0.04 2.88 3.35 3g8iA1 ASN 336 HB3 0.09 -0.11 0.11 -0.04 2.79 2.84 3g8iA1 ASN 336 HD21 0.08 -0.06 0.01 -0.04 7.03 7.01 3g8iA1 ASN 336 HD22 0.18 0.02 0.04 -0.04 7.74 7.94 3g8iA1 GLY 337 H 0.12 0.24 -0.14 -0.55 8.43 8.11 3g8iA1 GLY 337 HA2 0.21 0.23 0.81 -0.51 4.01 4.75 3g8iA1 GLY 337 HA3 0.16 -0.08 0.18 -0.51 4.01 3.77 3g8iA1 PHE 338 H 0.22 0.74 0.18 -0.55 8.34 8.93 3g8iA1 PHE 338 HA 0.06 0.26 0.78 -0.75 4.62 4.97 3g8iA1 PHE 338 HB2 0.04 0.09 -0.31 -0.04 3.15 2.94 3g8iA1 PHE 338 HB3 0.02 -0.04 -0.11 -0.04 3.06 2.89 3g8iA1 PHE 338 HD2 0.04 -0.03 -0.31 -0.04 7.28 6.94 3g8iA1 PHE 338 HE2 0.06 0.02 -0.34 -0.04 7.38 7.08 3g8iA1 PHE 338 HZ 0.08 -0.16 -0.38 -0.04 7.32 6.82 3g8iA1 ILE 339 H -0.32 0.79 0.28 -0.55 8.25 8.45 3g8iA1 ILE 339 HA -0.07 0.19 1.04 -0.75 4.18 4.59 3g8iA1 ILE 339 HB 0.02 -0.04 -0.05 -0.04 1.89 1.78 3g8iA1 ILE 339 HG12 0.23 0.04 -0.06 -0.04 1.49 1.66 3g8iA1 ILE 339 HG13 0.08 -0.00 0.07 -0.04 1.21 1.32 3g8iA1 ILE 339 HG23 0.01 0.04 -0.06 -0.04 0.93 0.88 3g8iA1 ILE 339 HD13 0.25 -0.01 -0.10 -0.04 0.88 0.98 3g8iA1 THR 340 H -0.01 0.41 0.32 -0.55 8.28 8.45 3g8iA1 THR 340 HA -0.19 0.23 0.64 -0.75 4.39 4.31 3g8iA1 THR 340 HB 0.07 0.08 0.23 -0.04 4.32 4.66 3g8iA1 THR 340 HG23 0.15 0.06 0.01 -0.04 1.22 1.40 3g8iA1 ARG 341 H -0.10 1.06 0.35 -0.55 8.46 9.22 3g8iA1 ARG 341 HA -0.34 0.06 0.33 -0.75 4.34 3.63 3g8iA1 ARG 341 HB2 -0.51 0.01 -0.36 -0.04 1.90 0.99 3g8iA1 ARG 341 HB3 -0.23 0.01 0.06 -0.04 1.80 1.60 3g8iA1 ARG 341 HG2 -0.38 -0.06 -0.12 -0.04 1.67 1.07 3g8iA1 ARG 341 HG3 -1.25 -0.05 -0.03 -0.04 1.67 0.31 3g8iA1 ARG 341 HD2 -0.68 0.05 -0.13 -0.04 3.22 2.43 3g8iA1 ARG 341 HD3 -0.26 0.13 0.05 -0.04 3.22 3.10 3g8iA1 GLU 342 H -0.02 0.13 -0.10 -0.55 8.60 8.07 3g8iA1 GLU 342 HA -0.04 0.12 0.46 -0.75 4.29 4.08 3g8iA1 GLU 342 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 3g8iA1 GLU 342 HB3 0.05 0.05 -0.04 -0.04 1.99 2.01 3g8iA1 GLU 342 HG2 -0.02 0.02 0.02 -0.04 2.34 2.31 3g8iA1 GLU 342 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 3g8iA1 PHE 343 H 0.18 0.07 -0.14 -0.55 8.34 7.90 3g8iA1 PHE 343 HA 0.01 0.06 0.43 -0.75 4.62 4.37 3g8iA1 PHE 343 HB2 0.03 0.02 0.04 -0.04 3.15 3.20 3g8iA1 PHE 343 HB3 -0.01 0.15 0.07 -0.04 3.06 3.23 3g8iA1 PHE 343 HD2 0.00 0.10 -0.20 -0.04 7.28 7.14 3g8iA1 PHE 343 HE2 -0.01 -0.04 -0.21 -0.04 7.38 7.09 3g8iA1 PHE 343 HZ -0.01 -0.02 -0.20 -0.04 7.32 7.04 3g8iA1 LEU 344 H 0.05 0.45 -0.28 -0.55 8.37 8.05 3g8iA1 LEU 344 HA -0.17 -0.02 0.34 -0.75 4.35 3.75 3g8iA1 LEU 344 HB2 -0.01 0.11 0.08 -0.04 1.64 1.78 3g8iA1 LEU 344 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.59 3g8iA1 LEU 344 HG 0.12 0.07 -0.09 -0.04 1.64 1.70 3g8iA1 LEU 344 HD13 0.23 -0.00 -0.13 -0.04 0.93 0.99 3g8iA1 LEU 344 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 3g8iA1 LYS 345 H -0.07 0.51 -0.11 -0.55 8.42 8.19 3g8iA1 LYS 345 HA -0.04 0.00 0.47 -0.75 4.32 4.00 3g8iA1 LYS 345 HB2 -0.04 0.05 0.08 -0.04 1.87 1.92 3g8iA1 LYS 345 HB3 -0.04 -0.05 0.09 -0.04 1.79 1.75 3g8iA1 LYS 345 HG2 -0.09 -0.05 0.06 -0.04 1.46 1.35 3g8iA1 LYS 345 HG3 -0.09 0.03 -0.02 -0.04 1.46 1.34 3g8iA1 LYS 345 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 3g8iA1 LYS 345 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 3g8iA1 LYS 345 HE2 -0.10 -0.02 -0.09 -0.04 2.99 2.74 3g8iA1 LYS 345 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.86 3g8iA1 SER 346 H -0.11 0.40 -0.38 -0.55 8.46 7.83 3g8iA1 SER 346 HA -0.04 0.07 0.47 -0.75 4.49 4.23 3g8iA1 SER 346 HB2 -0.02 -0.09 0.11 -0.04 3.95 3.91 3g8iA1 SER 346 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 3g8iA1 LEU 347 H -0.15 0.33 -0.48 -0.55 8.37 7.52 3g8iA1 LEU 347 HA -0.13 -0.08 0.37 -0.75 4.35 3.76 3g8iA1 LEU 347 HB2 -0.07 0.35 0.08 -0.04 1.64 1.95 3g8iA1 LEU 347 HB3 0.01 -0.07 -0.06 -0.04 1.64 1.48 3g8iA1 LEU 347 HG -0.12 -0.15 0.00 -0.04 1.64 1.33 3g8iA1 LEU 347 HD13 -0.51 0.05 -0.09 -0.04 0.93 0.34 3g8iA1 LEU 347 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.72 3g8iA1 ARG 348 H -0.00 -0.01 0.17 -0.55 8.46 8.06 3g8iA1 ARG 348 HA 0.00 0.20 0.78 -0.75 4.34 4.57 3g8iA1 ARG 348 HB2 0.02 0.05 0.17 -0.04 1.90 2.10 3g8iA1 ARG 348 HB3 0.01 -0.02 0.16 -0.04 1.80 1.92 3g8iA1 ARG 348 HG2 0.11 -0.18 0.06 -0.04 1.67 1.61 3g8iA1 ARG 348 HG3 0.13 0.27 -0.26 -0.04 1.67 1.76 3g8iA1 ARG 348 HD2 0.04 0.09 0.04 -0.04 3.22 3.35 3g8iA1 ARG 348 HD3 0.03 -0.03 0.05 -0.04 3.22 3.22 3g8iA1 LYS 349 H -0.01 0.19 0.15 -0.55 8.42 8.19 3g8iA1 LYS 349 HA -0.05 -0.12 0.47 -0.75 4.32 3.87 3g8iA1 LYS 349 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 3g8iA1 LYS 349 HB3 -0.07 0.05 0.04 -0.04 1.79 1.77 3g8iA1 LYS 349 HG2 -0.04 0.02 0.02 -0.04 1.46 1.43 3g8iA1 LYS 349 HG3 -0.03 0.03 0.05 -0.04 1.46 1.47 3g8iA1 LYS 349 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 3g8iA1 LYS 349 HD3 -0.03 -0.00 0.04 -0.04 1.68 1.64 3g8iA1 LYS 349 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 3g8iA1 LYS 349 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 3g8iA1 PRO 350 HA -0.15 0.03 0.34 -0.51 4.44 4.16 3g8iA1 PRO 350 HB2 -0.33 0.06 0.02 -0.04 2.28 1.98 3g8iA1 PRO 350 HB3 -0.22 0.06 0.05 -0.04 2.02 1.87 3g8iA1 PRO 350 HG2 -0.81 0.04 -0.02 -0.04 2.03 1.20 3g8iA1 PRO 350 HG3 -0.36 0.09 -0.02 -0.04 2.03 1.71 3g8iA1 PRO 350 HD2 -0.82 0.01 0.08 -0.04 3.68 2.91 3g8iA1 PRO 350 HD3 -0.25 0.20 0.43 -0.04 3.65 4.00 3g8iA1 PHE 351 H -0.20 0.31 -0.02 -0.55 8.34 7.88 3g8iA1 PHE 351 HA -0.05 0.07 0.31 -0.75 4.62 4.20 3g8iA1 PHE 351 HB2 -0.06 0.10 0.09 -0.04 3.15 3.25 3g8iA1 PHE 351 HB3 -0.01 0.00 0.02 -0.04 3.06 3.03 3g8iA1 PHE 351 HD2 -0.11 0.08 -0.07 -0.04 7.28 7.14 3g8iA1 PHE 351 HE2 -0.51 0.05 -0.07 -0.04 7.38 6.80 3g8iA1 PHE 351 HZ -0.23 0.03 -0.07 -0.04 7.32 7.00 3g8iA1 CYS 352 H 0.06 0.34 -0.39 -0.55 8.50 7.97 3g8iA1 CYS 352 HA 0.03 0.16 0.39 -0.75 4.58 4.40 3g8iA1 CYS 352 HB2 -0.01 -0.00 0.05 -0.04 2.97 2.96 3g8iA1 CYS 352 HB3 -0.01 0.13 -0.12 -0.04 2.97 2.93 3g8iA1 ASP 353 H -0.03 0.29 -0.60 -0.55 8.40 7.52 3g8iA1 ASP 353 HA -0.00 0.05 0.24 -0.75 4.63 4.16 3g8iA1 ASP 353 HB2 -0.08 0.22 0.11 -0.04 2.71 2.92 3g8iA1 ASP 353 HB3 -0.05 0.00 0.06 -0.04 2.70 2.68 3g8iA1 ILE 354 H 0.04 0.39 -0.28 -0.55 8.25 7.85 3g8iA1 ILE 354 HA 0.05 0.14 0.69 -0.75 4.18 4.30 3g8iA1 ILE 354 HB 0.24 -0.02 0.08 -0.04 1.89 2.14 3g8iA1 ILE 354 HG12 0.16 0.18 0.09 -0.04 1.49 1.87 3g8iA1 ILE 354 HG13 0.17 0.03 -0.29 -0.04 1.21 1.09 3g8iA1 ILE 354 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.78 3g8iA1 ILE 354 HD13 0.38 -0.03 -0.06 -0.04 0.88 1.12 3g8iA1 MET 355 H 0.08 0.36 -0.34 -0.55 8.47 8.02 3g8iA1 MET 355 HA 0.13 0.13 0.54 -0.75 4.52 4.57 3g8iA1 MET 355 HB2 0.10 0.10 0.09 -0.04 2.15 2.40 3g8iA1 MET 355 HB3 0.21 -0.06 -0.05 -0.04 2.03 2.09 3g8iA1 MET 355 HG2 0.12 0.15 0.01 -0.04 2.63 2.86 3g8iA1 MET 355 HG3 0.09 -0.03 -0.03 -0.04 2.56 2.55 3g8iA1 MET 355 HE3 0.16 -0.00 -0.11 -0.04 2.10 2.11 3g8iA1 GLU 356 H 0.08 0.33 0.06 -0.55 8.60 8.52 3g8iA1 GLU 356 HA 0.24 0.01 0.27 -0.75 4.29 4.05 3g8iA1 GLU 356 HB2 0.02 0.03 0.08 -0.04 2.09 2.17 3g8iA1 GLU 356 HB3 0.04 0.08 0.07 -0.04 1.99 2.13 3g8iA1 GLU 356 HG2 0.01 0.03 -0.04 -0.04 2.34 2.29 3g8iA1 GLU 356 HG3 0.05 -0.02 -0.26 -0.04 2.34 2.07 3g8iA1 PRO 357 HA 0.05 0.02 0.50 -0.51 4.44 4.51 3g8iA1 PRO 357 HB2 -0.03 0.09 -0.10 -0.04 2.28 2.20 3g8iA1 PRO 357 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 3g8iA1 PRO 357 HG2 -0.00 0.20 0.03 -0.04 2.03 2.22 3g8iA1 PRO 357 HG3 0.01 -0.02 0.03 -0.04 2.03 2.02 3g8iA1 PRO 357 HD2 0.04 0.14 -0.47 -0.04 3.68 3.35 3g8iA1 PRO 357 HD3 0.03 0.04 0.03 -0.04 3.65 3.71 3g8iA1 LYS 358 H 0.02 0.40 -0.45 -0.55 8.42 7.83 3g8iA1 LYS 358 HA -0.10 0.06 0.53 -0.75 4.32 4.05 3g8iA1 LYS 358 HB2 -0.14 0.08 0.01 -0.04 1.87 1.78 3g8iA1 LYS 358 HB3 -0.19 -0.04 0.03 -0.04 1.79 1.55 3g8iA1 LYS 358 HG2 -0.09 0.15 0.05 -0.04 1.46 1.53 3g8iA1 LYS 358 HG3 -0.15 -0.03 0.06 -0.04 1.46 1.31 3g8iA1 LYS 358 HD2 -1.02 -0.05 -0.02 -0.04 1.69 0.56 3g8iA1 LYS 358 HD3 -0.44 -0.09 -0.15 -0.04 1.68 0.97 3g8iA1 LYS 358 HE2 -0.55 -0.02 0.01 -0.04 2.99 2.38 3g8iA1 LYS 358 HE3 -1.39 -0.05 -0.03 -0.04 2.99 1.48 3g8iA1 PHE 359 H 0.27 0.33 -0.11 -0.55 8.34 8.28 3g8iA1 PHE 359 HA 0.06 0.08 0.46 -0.75 4.62 4.47 3g8iA1 PHE 359 HB2 0.03 0.10 0.12 -0.04 3.15 3.36 3g8iA1 PHE 359 HB3 0.03 -0.01 -0.09 -0.04 3.06 2.95 3g8iA1 PHE 359 HD2 0.03 0.10 -0.09 -0.04 7.28 7.27 3g8iA1 PHE 359 HE2 0.01 0.05 -0.08 -0.04 7.38 7.33 3g8iA1 PHE 359 HZ -0.05 -0.05 -0.18 -0.04 7.32 6.99 3g8iA1 ASP 360 H 0.18 0.55 -0.08 -0.55 8.40 8.50 3g8iA1 ASP 360 HA 0.10 0.00 0.41 -0.75 4.63 4.39 3g8iA1 ASP 360 HB2 0.08 0.01 0.08 -0.04 2.71 2.84 3g8iA1 ASP 360 HB3 0.09 0.15 0.12 -0.04 2.70 3.02 3g8iA1 PHE 361 H 0.19 0.46 -0.30 -0.55 8.34 8.14 3g8iA1 PHE 361 HA 0.03 0.03 0.40 -0.75 4.62 4.31 3g8iA1 PHE 361 HB2 -0.03 -0.00 0.07 -0.04 3.15 3.14 3g8iA1 PHE 361 HB3 -0.06 0.09 0.13 -0.04 3.06 3.18 3g8iA1 PHE 361 HD2 -0.03 0.05 -0.22 -0.04 7.28 7.04 3g8iA1 PHE 361 HE2 -0.25 0.03 -0.09 -0.04 7.38 7.03 3g8iA1 PHE 361 HZ -0.33 -0.00 -0.05 -0.04 7.32 6.89 3g8iA1 ALA 362 H 0.18 0.61 -0.14 -0.55 8.40 8.50 3g8iA1 ALA 362 HA 0.17 -0.02 0.36 -0.75 4.34 4.10 3g8iA1 ALA 362 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 3g8iA1 MET 363 H 0.07 0.70 -0.17 -0.55 8.47 8.53 3g8iA1 MET 363 HA 0.05 0.03 0.34 -0.75 4.52 4.19 3g8iA1 MET 363 HB2 0.05 0.07 0.08 -0.04 2.15 2.31 3g8iA1 MET 363 HB3 0.04 -0.06 0.01 -0.04 2.03 1.97 3g8iA1 MET 363 HG2 0.17 0.29 -0.01 -0.04 2.63 3.04 3g8iA1 MET 363 HG3 0.11 -0.07 -0.05 -0.04 2.56 2.51 3g8iA1 MET 363 HE3 0.19 0.07 -0.39 -0.04 2.10 1.94 3g8iA1 LYS 364 H -0.07 0.36 -0.27 -0.55 8.42 7.89 3g8iA1 LYS 364 HA -0.07 0.02 0.49 -0.75 4.32 4.01 3g8iA1 LYS 364 HB2 -0.19 0.18 0.13 -0.04 1.87 1.95 3g8iA1 LYS 364 HB3 -0.13 -0.05 -0.04 -0.04 1.79 1.53 3g8iA1 LYS 364 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.34 3g8iA1 LYS 364 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 3g8iA1 LYS 364 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 3g8iA1 LYS 364 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.54 3g8iA1 LYS 364 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 3g8iA1 LYS 364 HE3 -0.00 0.09 0.01 -0.04 2.99 3.05 3g8iA1 PHE 365 H -0.21 0.56 -0.03 -0.55 8.34 8.10 3g8iA1 PHE 365 HA -0.27 0.01 0.51 -0.75 4.62 4.11 3g8iA1 PHE 365 HB2 -0.97 0.04 0.07 -0.04 3.15 2.26 3g8iA1 PHE 365 HB3 -0.19 0.07 0.12 -0.04 3.06 3.02 3g8iA1 PHE 365 HD2 -0.05 0.02 -0.05 -0.04 7.28 7.16 3g8iA1 PHE 365 HE2 -0.23 -0.01 -0.05 -0.04 7.38 7.05 3g8iA1 PHE 365 HZ -0.36 -0.06 -0.06 -0.04 7.32 6.79 3g8iA1 ASN 366 H 0.02 0.78 -0.10 -0.55 8.53 8.68 3g8iA1 ASN 366 HA -0.08 -0.02 0.45 -0.75 4.76 4.36 3g8iA1 ASN 366 HB2 0.02 0.14 0.12 -0.04 2.88 3.13 3g8iA1 ASN 366 HB3 0.01 -0.08 0.04 -0.04 2.79 2.72 3g8iA1 ASN 366 HD21 0.09 0.39 0.11 -0.04 7.03 7.57 3g8iA1 ASN 366 HD22 0.07 -0.08 0.02 -0.04 7.74 7.71 3g8iA1 ALA 367 H -0.08 0.31 -0.41 -0.55 8.40 7.68 3g8iA1 ALA 367 HA -0.05 0.05 0.52 -0.75 4.34 4.11 3g8iA1 ALA 367 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 3g8iA1 LEU 368 H -0.22 0.35 -0.54 -0.55 8.37 7.42 3g8iA1 LEU 368 HA -0.16 0.05 0.49 -0.75 4.35 3.98 3g8iA1 LEU 368 HB2 -0.49 0.22 0.10 -0.04 1.64 1.44 3g8iA1 LEU 368 HB3 -0.33 -0.11 0.05 -0.04 1.64 1.21 3g8iA1 LEU 368 HG -0.24 0.17 0.05 -0.04 1.64 1.57 3g8iA1 LEU 368 HD13 -0.36 -0.02 -0.02 -0.04 0.93 0.49 3g8iA1 LEU 368 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.64 3g8iA1 GLU 369 H -0.14 0.40 -0.40 -0.55 8.60 7.91 3g8iA1 GLU 369 HA -0.06 0.10 0.32 -0.75 4.29 3.89 3g8iA1 GLU 369 HB2 -0.03 0.09 -0.44 -0.04 2.09 1.67 3g8iA1 GLU 369 HB3 0.01 -0.09 0.16 -0.04 1.99 2.04 3g8iA1 GLU 369 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 3g8iA1 GLU 369 HG3 -0.03 0.13 -0.06 -0.04 2.34 2.33 3g8iA1 LEU 370 H -0.25 0.06 -0.25 -0.55 8.37 7.38 3g8iA1 LEU 370 HA -0.05 0.06 0.61 -0.75 4.35 4.22 3g8iA1 LEU 370 HB2 -0.19 0.00 -0.03 -0.04 1.64 1.39 3g8iA1 LEU 370 HB3 -0.11 -0.10 0.06 -0.04 1.64 1.45 3g8iA1 LEU 370 HG -0.54 0.05 -0.07 -0.04 1.64 1.04 3g8iA1 LEU 370 HD13 -0.58 -0.01 -0.07 -0.04 0.93 0.23 3g8iA1 LEU 370 HD23 -0.34 0.02 -0.06 -0.04 0.89 0.47 3g8iA1 ASP 371 H 0.08 0.05 0.18 -0.55 8.40 8.17 3g8iA1 ASP 371 HA 0.02 0.31 0.78 -0.75 4.63 4.98 3g8iA1 ASP 371 HB2 0.02 -0.14 0.23 -0.04 2.71 2.78 3g8iA1 ASP 371 HB3 0.01 0.21 0.09 -0.04 2.70 2.98 3g8iA1 ASP 372 H 0.03 0.21 0.17 -0.55 8.40 8.25 3g8iA1 ASP 372 HA -0.08 0.12 0.33 -0.75 4.63 4.25 3g8iA1 ASP 372 HB2 0.18 0.03 0.15 -0.04 2.71 3.03 3g8iA1 ASP 372 HB3 0.20 0.12 0.02 -0.04 2.70 2.99 3g8iA1 SER 373 H -0.30 0.10 -0.14 -0.55 8.46 7.57 3g8iA1 SER 373 HA -1.11 0.12 0.52 -0.75 4.49 3.27 3g8iA1 SER 373 HB2 -0.77 0.05 0.05 -0.04 3.95 3.24 3g8iA1 SER 373 HB3 -1.28 0.03 0.08 -0.04 3.93 2.72 3g8iA1 ASP 374 H -0.09 0.17 -0.27 -0.55 8.40 7.66 3g8iA1 ASP 374 HA -0.00 0.09 0.36 -0.75 4.63 4.33 3g8iA1 ASP 374 HB2 -0.02 0.09 0.11 -0.04 2.71 2.85 3g8iA1 ASP 374 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 3g8iA1 ILE 375 H -0.10 0.45 -0.12 -0.55 8.25 7.92 3g8iA1 ILE 375 HA 0.16 0.04 0.32 -0.75 4.18 3.94 3g8iA1 ILE 375 HB -0.12 0.01 0.08 -0.04 1.89 1.82 3g8iA1 ILE 375 HG12 0.19 0.03 -0.08 -0.04 1.49 1.59 3g8iA1 ILE 375 HG13 0.00 -0.00 -0.07 -0.04 1.21 1.10 3g8iA1 ILE 375 HG23 0.17 0.01 -0.15 -0.04 0.93 0.91 3g8iA1 ILE 375 HD13 0.10 -0.01 -0.24 -0.04 0.88 0.68 3g8iA1 SER 376 H -0.39 0.49 -0.25 -0.55 8.46 7.76 3g8iA1 SER 376 HA -0.04 0.05 0.37 -0.75 4.49 4.12 3g8iA1 SER 376 HB2 0.23 0.07 -0.08 -0.04 3.95 4.12 3g8iA1 SER 376 HB3 -0.65 0.06 0.11 -0.04 3.93 3.40 3g8iA1 LEU 377 H -0.06 0.34 -0.29 -0.55 8.37 7.82 3g8iA1 LEU 377 HA 0.11 0.03 0.39 -0.75 4.35 4.12 3g8iA1 LEU 377 HB2 0.02 0.14 0.15 -0.04 1.64 1.91 3g8iA1 LEU 377 HB3 0.06 -0.03 0.02 -0.04 1.64 1.64 3g8iA1 LEU 377 HG -0.17 0.11 0.10 -0.04 1.64 1.63 3g8iA1 LEU 377 HD13 -0.27 -0.02 -0.05 -0.04 0.93 0.55 3g8iA1 LEU 377 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3g8iA1 PHE 378 H 0.22 0.53 -0.13 -0.55 8.34 8.41 3g8iA1 PHE 378 HA 0.09 0.01 0.39 -0.75 4.62 4.35 3g8iA1 PHE 378 HB2 0.09 0.03 0.04 -0.04 3.15 3.27 3g8iA1 PHE 378 HB3 0.09 0.10 0.12 -0.04 3.06 3.33 3g8iA1 PHE 378 HD2 0.13 -0.01 -0.08 -0.04 7.28 7.28 3g8iA1 PHE 378 HE2 0.03 0.05 -0.10 -0.04 7.38 7.33 3g8iA1 PHE 378 HZ 0.16 -0.00 -0.24 -0.04 7.32 7.19 3g8iA1 VAL 379 H 0.15 0.72 -0.11 -0.55 8.24 8.46 3g8iA1 VAL 379 HA -0.15 0.01 0.41 -0.75 4.13 3.65 3g8iA1 VAL 379 HB -0.04 0.09 0.10 -0.04 2.12 2.23 3g8iA1 VAL 379 HG13 -0.11 -0.01 -0.14 -0.04 0.97 0.67 3g8iA1 VAL 379 HG23 -0.03 0.02 0.00 -0.04 0.95 0.89 3g8iA1 ALA 380 H 0.27 0.55 -0.17 -0.55 8.40 8.50 3g8iA1 ALA 380 HA 0.28 0.02 0.50 -0.75 4.34 4.38 3g8iA1 ALA 380 HB3 0.18 0.02 0.08 -0.04 1.41 1.66 3g8iA1 ALA 381 H 0.07 0.50 -0.25 -0.55 8.40 8.17 3g8iA1 ALA 381 HA 0.05 0.00 0.39 -0.75 4.34 4.03 3g8iA1 ALA 381 HB3 0.05 0.02 0.03 -0.04 1.41 1.46 3g8iA1 ILE 382 H -0.17 0.49 -0.16 -0.55 8.25 7.86 3g8iA1 ILE 382 HA -0.10 -0.01 0.43 -0.75 4.18 3.74 3g8iA1 ILE 382 HB -0.20 0.11 0.15 -0.04 1.89 1.91 3g8iA1 ILE 382 HG12 -0.27 -0.04 -0.01 -0.04 1.49 1.13 3g8iA1 ILE 382 HG13 -0.62 0.03 -0.01 -0.04 1.21 0.57 3g8iA1 ILE 382 HG23 -0.09 -0.03 -0.16 -0.04 0.93 0.60 3g8iA1 ILE 382 HD13 -0.56 -0.03 -0.21 -0.04 0.88 0.04 3g8iA1 ILE 383 H 0.03 0.42 -0.27 -0.55 8.25 7.88 3g8iA1 ILE 383 HA 0.05 0.05 0.45 -0.75 4.18 3.98 3g8iA1 ILE 383 HB 0.07 0.09 0.14 -0.04 1.89 2.15 3g8iA1 ILE 383 HG12 0.03 -0.06 -0.08 -0.04 1.49 1.34 3g8iA1 ILE 383 HG13 0.03 -0.01 -0.06 -0.04 1.21 1.13 3g8iA1 ILE 383 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.71 3g8iA1 ILE 383 HD13 0.20 -0.00 -0.10 -0.04 0.88 0.93 3g8iA1 CYS 384 H 0.07 0.55 -0.17 -0.55 8.50 8.40 3g8iA1 CYS 384 HA 0.14 0.01 0.33 -0.75 4.58 4.30 3g8iA1 CYS 384 HB2 0.08 0.04 0.12 -0.04 2.97 3.17 3g8iA1 CYS 384 HB3 0.10 -0.10 0.06 -0.04 2.97 2.99 3g8iA1 CYS 385 H 0.07 0.56 0.07 -0.55 8.50 8.66 3g8iA1 CYS 385 HA 0.04 0.10 0.77 -0.75 4.58 4.74 3g8iA1 CYS 385 HB2 0.02 0.23 -0.17 -0.04 2.97 3.01 3g8iA1 CYS 385 HB3 0.04 0.14 0.05 -0.04 2.97 3.15 3g8iA1 GLY 386 H 0.03 0.19 0.12 -0.55 8.43 8.21 3g8iA1 GLY 386 HA2 0.02 0.03 0.10 -0.51 4.01 3.65 3g8iA1 GLY 386 HA3 0.02 -0.00 0.26 -0.51 4.01 3.77 3g8iA1 ASP 387 H -0.00 0.09 -0.28 -0.55 8.40 7.66 3g8iA1 ASP 387 HA -0.02 0.25 1.03 -0.75 4.63 5.13 3g8iA1 ASP 387 HB2 -0.03 0.02 0.15 -0.04 2.71 2.81 3g8iA1 ASP 387 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 3g8iA1 ARG 388 H -0.03 0.25 -0.17 -0.55 8.46 7.95 3g8iA1 ARG 388 HA -0.22 0.11 0.60 -0.75 4.34 4.08 3g8iA1 ARG 388 HB2 -0.02 -0.10 -0.06 -0.04 1.90 1.68 3g8iA1 ARG 388 HB3 -0.14 0.10 0.02 -0.04 1.80 1.74 3g8iA1 ARG 388 HG2 0.01 0.17 0.10 -0.04 1.67 1.92 3g8iA1 ARG 388 HG3 0.09 0.04 0.05 -0.04 1.67 1.80 3g8iA1 ARG 388 HD2 0.01 0.03 0.01 -0.04 3.22 3.24 3g8iA1 ARG 388 HD3 -0.04 -0.12 -0.11 -0.04 3.22 2.91 3g8iA1 PRO 389 HA -0.11 -0.01 0.42 -0.51 4.44 4.22 3g8iA1 PRO 389 HB2 -0.21 0.04 0.01 -0.04 2.28 2.08 3g8iA1 PRO 389 HB3 -0.12 -0.01 0.09 -0.04 2.02 1.94 3g8iA1 PRO 389 HG2 -0.74 0.12 0.11 -0.04 2.03 1.48 3g8iA1 PRO 389 HG3 -0.32 0.04 0.12 -0.04 2.03 1.83 3g8iA1 PRO 389 HD2 -1.44 0.12 0.20 -0.04 3.68 2.52 3g8iA1 PRO 389 HD3 -0.53 0.15 0.28 -0.04 3.65 3.52 3g8iA1 GLY 390 H -0.03 0.12 0.16 -0.55 8.43 8.13 3g8iA1 GLY 390 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 3g8iA1 GLY 390 HA3 0.03 0.09 0.25 -0.51 4.01 3.87 3g8iA1 LEU 391 H -0.02 0.24 -0.29 -0.55 8.37 7.75 3g8iA1 LEU 391 HA 0.01 0.02 0.44 -0.75 4.35 4.06 3g8iA1 LEU 391 HB2 -0.01 0.09 0.04 -0.04 1.64 1.72 3g8iA1 LEU 391 HB3 0.00 -0.20 -0.18 -0.04 1.64 1.22 3g8iA1 LEU 391 HG -0.01 0.18 -0.24 -0.04 1.64 1.53 3g8iA1 LEU 391 HD13 0.00 0.05 -0.09 -0.04 0.93 0.86 3g8iA1 LEU 391 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.79 3g8iA1 LEU 392 H 0.00 0.09 0.16 -0.55 8.37 8.08 3g8iA1 LEU 392 HA 0.01 0.15 0.38 -0.75 4.35 4.14 3g8iA1 LEU 392 HB2 -0.00 -0.11 0.16 -0.04 1.64 1.64 3g8iA1 LEU 392 HB3 0.00 0.00 0.02 -0.04 1.64 1.62 3g8iA1 LEU 392 HG 0.00 0.02 0.05 -0.04 1.64 1.67 3g8iA1 LEU 392 HD13 0.01 0.05 -0.05 -0.04 0.93 0.90 3g8iA1 LEU 392 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 3g8iA1 ASN 393 H 0.01 0.07 -0.15 -0.55 8.53 7.91 3g8iA1 ASN 393 HA 0.02 0.23 0.88 -0.75 4.76 5.13 3g8iA1 ASN 393 HB2 0.04 0.08 -0.04 -0.04 2.88 2.92 3g8iA1 ASN 393 HB3 0.04 -0.02 0.18 -0.04 2.79 2.95 3g8iA1 ASN 393 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.97 3g8iA1 ASN 393 HD22 0.02 0.10 0.01 -0.04 7.74 7.83 3g8iA1 VAL 394 H 0.00 0.31 -0.05 -0.55 8.24 7.96 3g8iA1 VAL 394 HA 0.01 0.10 0.28 -0.75 4.13 3.76 3g8iA1 VAL 394 HB -0.00 0.08 0.09 -0.04 2.12 2.25 3g8iA1 VAL 394 HG13 -0.00 0.06 0.05 -0.04 0.97 1.03 3g8iA1 VAL 394 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 3g8iA1 GLY 395 H -0.02 0.10 -0.16 -0.55 8.43 7.81 3g8iA1 GLY 395 HA2 -0.04 0.09 0.36 -0.51 4.01 3.90 3g8iA1 GLY 395 HA3 -0.08 0.07 0.27 -0.51 4.01 3.76 3g8iA1 HIS 396 H 0.01 0.14 -0.13 -0.55 8.41 7.90 3g8iA1 HIS 396 HA -0.00 0.07 0.41 -0.75 4.63 4.35 3g8iA1 HIS 396 HB2 -0.02 0.01 0.11 -0.04 3.26 3.33 3g8iA1 HIS 396 HB3 -0.02 0.06 -0.05 -0.04 3.20 3.15 3g8iA1 HIS 396 HD2 -0.01 0.01 0.02 -0.04 6.97 6.95 3g8iA1 HIS 396 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.71 3g8iA1 ILE 397 H 0.07 0.29 -0.24 -0.55 8.25 7.82 3g8iA1 ILE 397 HA 0.06 0.07 0.45 -0.75 4.18 4.01 3g8iA1 ILE 397 HB 0.03 0.08 0.06 -0.04 1.89 2.02 3g8iA1 ILE 397 HG12 -0.00 0.03 -0.07 -0.04 1.49 1.40 3g8iA1 ILE 397 HG13 0.03 -0.04 -0.00 -0.04 1.21 1.15 3g8iA1 ILE 397 HG23 0.05 0.02 -0.36 -0.04 0.93 0.60 3g8iA1 ILE 397 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 3g8iA1 GLU 398 H 0.02 0.79 0.07 -0.55 8.60 8.94 3g8iA1 GLU 398 HA 0.03 0.00 0.49 -0.75 4.29 4.06 3g8iA1 GLU 398 HB2 0.00 0.11 0.15 -0.04 2.09 2.31 3g8iA1 GLU 398 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 3g8iA1 GLU 398 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 3g8iA1 GLU 398 HG3 0.01 0.10 0.07 -0.04 2.34 2.48 3g8iA1 LYS 399 H 0.03 0.40 -0.34 -0.55 8.42 7.95 3g8iA1 LYS 399 HA 0.02 0.04 0.59 -0.75 4.32 4.22 3g8iA1 LYS 399 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 3g8iA1 LYS 399 HB3 0.04 -0.00 -0.04 -0.04 1.79 1.74 3g8iA1 LYS 399 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 3g8iA1 LYS 399 HG3 0.00 -0.03 0.05 -0.04 1.46 1.43 3g8iA1 LYS 399 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.56 3g8iA1 LYS 399 HD3 -0.04 0.23 0.01 -0.04 1.68 1.84 3g8iA1 LYS 399 HE2 -0.09 -0.05 -0.05 -0.04 2.99 2.76 3g8iA1 LYS 399 HE3 -0.07 0.00 -0.04 -0.04 2.99 2.84 3g8iA1 MET 400 H 0.06 0.47 -0.05 -0.55 8.47 8.41 3g8iA1 MET 400 HA 0.06 0.01 0.58 -0.75 4.52 4.42 3g8iA1 MET 400 HB2 0.07 0.13 0.19 -0.04 2.15 2.51 3g8iA1 MET 400 HB3 0.08 -0.01 0.01 -0.04 2.03 2.06 3g8iA1 MET 400 HG2 0.06 0.00 0.08 -0.04 2.63 2.73 3g8iA1 MET 400 HG3 0.07 0.13 0.09 -0.04 2.56 2.80 3g8iA1 MET 400 HE3 0.04 0.02 -0.13 -0.04 2.10 1.98 3g8iA1 GLN 401 H 0.06 0.55 -0.17 -0.55 8.47 8.36 3g8iA1 GLN 401 HA 0.07 0.05 0.38 -0.75 4.36 4.10 3g8iA1 GLN 401 HB2 0.06 0.44 0.26 -0.04 2.15 2.87 3g8iA1 GLN 401 HB3 0.05 -0.00 0.26 -0.04 2.02 2.29 3g8iA1 GLN 401 HG2 0.06 -0.04 -0.10 -0.04 2.40 2.28 3g8iA1 GLN 401 HG3 0.07 -0.11 -0.03 -0.04 2.39 2.28 3g8iA1 GLN 401 HE21 0.03 -0.03 0.01 -0.04 6.97 6.94 3g8iA1 GLN 401 HE22 0.05 -0.02 0.05 -0.04 7.69 7.73 3g8iA1 GLU 402 H 0.05 0.46 -0.19 -0.55 8.60 8.37 3g8iA1 GLU 402 HA 0.08 -0.00 0.34 -0.75 4.29 3.95 3g8iA1 GLU 402 HB2 0.03 -0.06 0.09 -0.04 2.09 2.11 3g8iA1 GLU 402 HB3 0.04 0.11 0.16 -0.04 1.99 2.25 3g8iA1 GLU 402 HG2 0.02 0.11 0.20 -0.04 2.34 2.63 3g8iA1 GLU 402 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.20 3g8iA1 GLY 403 H 0.06 0.47 -0.21 -0.55 8.43 8.20 3g8iA1 GLY 403 HA2 0.08 -0.02 0.47 -0.51 4.01 4.03 3g8iA1 GLY 403 HA3 0.06 0.10 0.35 -0.51 4.01 4.01 3g8iA1 ILE 404 H 0.08 0.66 -0.04 -0.55 8.25 8.39 3g8iA1 ILE 404 HA 0.07 -0.05 0.44 -0.75 4.18 3.88 3g8iA1 ILE 404 HB 0.08 0.15 0.10 -0.04 1.89 2.18 3g8iA1 ILE 404 HG12 0.05 -0.09 -0.00 -0.04 1.49 1.41 3g8iA1 ILE 404 HG13 0.06 0.06 0.08 -0.04 1.21 1.36 3g8iA1 ILE 404 HG23 0.09 -0.04 -0.13 -0.04 0.93 0.80 3g8iA1 ILE 404 HD13 0.06 0.01 -0.15 -0.04 0.88 0.76 3g8iA1 VAL 405 H 0.11 0.72 -0.07 -0.55 8.24 8.46 3g8iA1 VAL 405 HA 0.19 -0.00 0.37 -0.75 4.13 3.93 3g8iA1 VAL 405 HB 0.16 0.07 0.10 -0.04 2.12 2.41 3g8iA1 VAL 405 HG13 0.36 -0.03 -0.04 -0.04 0.97 1.23 3g8iA1 VAL 405 HG23 0.14 0.06 0.04 -0.04 0.95 1.15 3g8iA1 HIS 406 H 0.17 0.55 -0.26 -0.55 8.41 8.33 3g8iA1 HIS 406 HA -0.05 0.01 0.57 -0.75 4.63 4.40 3g8iA1 HIS 406 HB2 0.01 0.08 0.16 -0.04 3.26 3.48 3g8iA1 HIS 406 HB3 0.01 0.13 0.24 -0.04 3.20 3.53 3g8iA1 HIS 406 HD2 -0.04 -0.01 0.05 -0.04 6.97 6.93 3g8iA1 HIS 406 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 3g8iA1 VAL 407 H 0.07 0.63 0.01 -0.55 8.24 8.40 3g8iA1 VAL 407 HA -0.14 0.01 0.51 -0.75 4.13 3.75 3g8iA1 VAL 407 HB 0.03 0.12 0.19 -0.04 2.12 2.43 3g8iA1 VAL 407 HG13 0.01 -0.05 -0.04 -0.04 0.97 0.85 3g8iA1 VAL 407 HG23 0.05 0.01 0.11 -0.04 0.95 1.08 3g8iA1 LEU 408 H 0.05 0.78 -0.10 -0.55 8.37 8.55 3g8iA1 LEU 408 HA 0.07 -0.04 0.43 -0.75 4.35 4.05 3g8iA1 LEU 408 HB2 0.13 0.23 0.12 -0.04 1.64 2.09 3g8iA1 LEU 408 HB3 0.19 0.09 0.05 -0.04 1.64 1.92 3g8iA1 LEU 408 HG 0.18 -0.02 -0.16 -0.04 1.64 1.59 3g8iA1 LEU 408 HD13 0.37 0.00 -0.09 -0.04 0.93 1.17 3g8iA1 LEU 408 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.96 3g8iA1 ARG 409 H -0.14 0.58 -0.18 -0.55 8.46 8.16 3g8iA1 ARG 409 HA -0.41 -0.04 0.40 -0.75 4.34 3.53 3g8iA1 ARG 409 HB2 -0.85 0.14 0.20 -0.04 1.90 1.35 3g8iA1 ARG 409 HB3 -0.38 0.08 0.19 -0.04 1.80 1.65 3g8iA1 ARG 409 HG2 -0.42 -0.03 -0.04 -0.04 1.67 1.14 3g8iA1 ARG 409 HG3 -1.45 -0.05 0.06 -0.04 1.67 0.18 3g8iA1 ARG 409 HD2 -0.20 0.01 0.00 -0.04 3.22 2.99 3g8iA1 ARG 409 HD3 -0.21 -0.02 0.00 -0.04 3.22 2.95 3g8iA1 LEU 410 H -0.23 0.55 -0.10 -0.55 8.37 8.04 3g8iA1 LEU 410 HA -0.13 0.01 0.43 -0.75 4.35 3.91 3g8iA1 LEU 410 HB2 -0.19 0.12 0.19 -0.04 1.64 1.72 3g8iA1 LEU 410 HB3 -0.10 -0.05 0.01 -0.04 1.64 1.45 3g8iA1 LEU 410 HG -0.38 0.05 0.08 -0.04 1.64 1.35 3g8iA1 LEU 410 HD13 -0.26 -0.01 0.00 -0.04 0.93 0.62 3g8iA1 LEU 410 HD23 -0.10 -0.01 0.03 -0.04 0.89 0.77 3g8iA1 HIS 411 H 0.04 0.63 -0.18 -0.55 8.41 8.35 3g8iA1 HIS 411 HA -0.04 -0.00 0.51 -0.75 4.63 4.34 3g8iA1 HIS 411 HB2 -0.03 0.00 0.10 -0.04 3.26 3.30 3g8iA1 HIS 411 HB3 -0.01 0.11 0.18 -0.04 3.20 3.43 3g8iA1 HIS 411 HD2 0.00 0.01 -0.22 -0.04 6.97 6.72 3g8iA1 HIS 411 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.55 3g8iA1 LEU 412 H 0.07 0.77 0.01 -0.55 8.37 8.68 3g8iA1 LEU 412 HA 0.12 -0.04 0.45 -0.75 4.35 4.14 3g8iA1 LEU 412 HB2 0.05 0.10 0.12 -0.04 1.64 1.86 3g8iA1 LEU 412 HB3 0.02 -0.05 0.06 -0.04 1.64 1.64 3g8iA1 LEU 412 HG 0.14 0.19 0.09 -0.04 1.64 2.02 3g8iA1 LEU 412 HD13 0.21 -0.03 -0.10 -0.04 0.93 0.97 3g8iA1 LEU 412 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 3g8iA1 GLN 413 H -0.05 0.41 -0.32 -0.55 8.47 7.96 3g8iA1 GLN 413 HA -0.03 0.09 0.33 -0.75 4.36 4.00 3g8iA1 GLN 413 HB2 -0.08 0.08 0.19 -0.04 2.15 2.29 3g8iA1 GLN 413 HB3 -0.06 -0.03 -0.02 -0.04 2.02 1.87 3g8iA1 GLN 413 HG2 -0.06 -0.02 0.04 -0.04 2.40 2.32 3g8iA1 GLN 413 HG3 -0.05 0.00 0.03 -0.04 2.39 2.33 3g8iA1 GLN 413 HE21 -0.08 -0.05 -0.02 -0.04 6.97 6.77 3g8iA1 GLN 413 HE22 -0.07 0.01 0.01 -0.04 7.69 7.60 3g8iA1 SER 414 H -0.10 0.40 -0.12 -0.55 8.46 8.09 3g8iA1 SER 414 HA -0.08 0.12 0.57 -0.75 4.49 4.34 3g8iA1 SER 414 HB2 -0.09 -0.05 0.09 -0.04 3.95 3.86 3g8iA1 SER 414 HB3 -0.07 -0.03 0.08 -0.04 3.93 3.87 3g8iA1 ASN 415 H -0.22 0.57 -0.10 -0.55 8.53 8.24 3g8iA1 ASN 415 HA -0.27 0.06 0.69 -0.75 4.76 4.49 3g8iA1 ASN 415 HB2 -0.73 -0.00 0.09 -0.04 2.88 2.19 3g8iA1 ASN 415 HB3 -0.18 0.00 0.05 -0.04 2.79 2.62 3g8iA1 ASN 415 HD21 -0.09 -0.12 0.02 -0.04 7.03 6.80 3g8iA1 ASN 415 HD22 0.06 -0.02 -0.02 -0.04 7.74 7.71 3g8iA1 HIS 416 H 0.02 0.60 -0.16 -0.55 8.41 8.32 3g8iA1 HIS 416 HA -0.07 0.16 0.92 -0.75 4.63 4.89 3g8iA1 HIS 416 HB2 -0.05 0.08 0.27 -0.04 3.26 3.52 3g8iA1 HIS 416 HB3 -0.05 -0.10 0.15 -0.04 3.20 3.15 3g8iA1 HIS 416 HD2 -0.09 -0.00 0.00 -0.04 6.97 6.84 3g8iA1 HIS 416 HE1 -0.07 0.26 0.07 -0.04 7.75 7.97 3g8iA1 PRO 417 HA -0.03 0.27 0.33 -0.51 4.44 4.50 3g8iA1 PRO 417 HB2 -0.03 -0.06 -0.01 -0.04 2.28 2.14 3g8iA1 PRO 417 HB3 -0.04 0.02 0.12 -0.04 2.02 2.08 3g8iA1 PRO 417 HG2 -0.05 -0.03 0.04 -0.04 2.03 1.94 3g8iA1 PRO 417 HG3 -0.06 0.17 -0.01 -0.04 2.03 2.09 3g8iA1 PRO 417 HD2 -0.05 -0.01 0.09 -0.04 3.68 3.67 3g8iA1 PRO 417 HD3 -0.09 0.29 -0.41 -0.04 3.65 3.40 3g8iA1 ASP 418 H -0.00 0.09 -0.26 -0.55 8.40 7.67 3g8iA1 ASP 418 HA -0.03 0.19 0.75 -0.75 4.63 4.79 3g8iA1 ASP 418 HB2 -0.01 0.02 0.03 -0.04 2.71 2.71 3g8iA1 ASP 418 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.75 3g8iA1 ASP 419 H 0.01 0.35 -0.26 -0.55 8.40 7.96 3g8iA1 ASP 419 HA -0.01 0.12 0.89 -0.75 4.63 4.88 3g8iA1 ASP 419 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 3g8iA1 ASP 419 HB3 -0.03 0.04 0.22 -0.04 2.70 2.89 3g8iA1 ILE 420 H -0.07 0.26 0.05 -0.55 8.25 7.94 3g8iA1 ILE 420 HA -0.14 0.16 0.17 -0.75 4.18 3.62 3g8iA1 ILE 420 HB -0.42 -0.05 0.08 -0.04 1.89 1.46 3g8iA1 ILE 420 HG12 -0.10 0.09 0.06 -0.04 1.49 1.50 3g8iA1 ILE 420 HG13 -0.15 -0.02 0.04 -0.04 1.21 1.03 3g8iA1 ILE 420 HG23 -0.52 -0.00 -0.04 -0.04 0.93 0.32 3g8iA1 ILE 420 HD13 -0.09 0.01 -0.03 -0.04 0.88 0.73 3g8iA1 PHE 421 H 0.03 0.07 -0.18 -0.55 8.34 7.71 3g8iA1 PHE 421 HA 0.03 0.21 0.79 -0.75 4.62 4.90 3g8iA1 PHE 421 HB2 -0.01 0.02 0.03 -0.04 3.15 3.15 3g8iA1 PHE 421 HB3 -0.01 -0.02 0.12 -0.04 3.06 3.10 3g8iA1 PHE 421 HD2 0.01 0.00 0.00 -0.04 7.28 7.25 3g8iA1 PHE 421 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 3g8iA1 PHE 421 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 3g8iA1 LEU 422 H 0.03 0.49 -0.35 -0.55 8.37 8.00 3g8iA1 LEU 422 HA -0.02 0.03 0.32 -0.75 4.35 3.93 3g8iA1 LEU 422 HB2 -0.09 0.04 0.12 -0.04 1.64 1.67 3g8iA1 LEU 422 HB3 -0.04 0.06 0.11 -0.04 1.64 1.73 3g8iA1 LEU 422 HG -0.16 -0.07 -0.11 -0.04 1.64 1.26 3g8iA1 LEU 422 HD13 -0.22 -0.01 0.04 -0.04 0.93 0.70 3g8iA1 LEU 422 HD23 -0.55 0.02 0.03 -0.04 0.89 0.35 3g8iA1 PHE 423 H 0.18 0.21 -0.14 -0.55 8.34 8.04 3g8iA1 PHE 423 HA 0.01 0.02 0.35 -0.75 4.62 4.24 3g8iA1 PHE 423 HB2 0.01 0.04 0.12 -0.04 3.15 3.28 3g8iA1 PHE 423 HB3 0.04 0.06 0.11 -0.04 3.06 3.23 3g8iA1 PHE 423 HD2 0.05 0.00 -0.03 -0.04 7.28 7.27 3g8iA1 PHE 423 HE2 0.07 0.00 -0.02 -0.04 7.38 7.40 3g8iA1 PHE 423 HZ 0.07 0.00 -0.03 -0.04 7.32 7.33 3g8iA1 PRO 424 HA -0.24 0.00 0.45 -0.51 4.44 4.14 3g8iA1 PRO 424 HB2 0.08 0.09 -0.03 -0.04 2.28 2.38 3g8iA1 PRO 424 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 3g8iA1 PRO 424 HG2 0.36 0.04 0.06 -0.04 2.03 2.46 3g8iA1 PRO 424 HG3 0.19 0.02 0.06 -0.04 2.03 2.27 3g8iA1 PRO 424 HD2 0.23 0.04 -0.16 -0.04 3.68 3.75 3g8iA1 PRO 424 HD3 0.41 0.10 0.09 -0.04 3.65 4.21 3g8iA1 LYS 425 H 0.02 0.61 -0.31 -0.55 8.42 8.18 3g8iA1 LYS 425 HA -0.03 -0.01 0.49 -0.75 4.32 4.01 3g8iA1 LYS 425 HB2 -0.02 0.15 0.23 -0.04 1.87 2.18 3g8iA1 LYS 425 HB3 -0.06 -0.04 0.00 -0.04 1.79 1.65 3g8iA1 LYS 425 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.34 3g8iA1 LYS 425 HG3 0.05 0.14 -0.03 -0.04 1.46 1.58 3g8iA1 LYS 425 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 3g8iA1 LYS 425 HD3 -0.04 -0.00 -0.04 -0.04 1.68 1.56 3g8iA1 LYS 425 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 3g8iA1 LYS 425 HE3 0.10 -0.08 -0.14 -0.04 2.99 2.83 3g8iA1 LEU 426 H -0.07 0.74 0.10 -0.55 8.37 8.60 3g8iA1 LEU 426 HA -0.05 -0.02 0.55 -0.75 4.35 4.08 3g8iA1 LEU 426 HB2 -0.04 0.22 0.20 -0.04 1.64 1.98 3g8iA1 LEU 426 HB3 0.06 -0.05 -0.07 -0.04 1.64 1.53 3g8iA1 LEU 426 HG -0.21 0.04 0.02 -0.04 1.64 1.45 3g8iA1 LEU 426 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.77 3g8iA1 LEU 426 HD23 -0.71 -0.01 0.00 -0.04 0.89 0.13 3g8iA1 LEU 427 H -0.19 0.56 -0.06 -0.55 8.37 8.13 3g8iA1 LEU 427 HA 0.01 0.00 0.43 -0.75 4.35 4.04 3g8iA1 LEU 427 HB2 -0.20 0.14 0.19 -0.04 1.64 1.73 3g8iA1 LEU 427 HB3 -0.08 -0.03 -0.04 -0.04 1.64 1.44 3g8iA1 LEU 427 HG -0.14 -0.02 0.02 -0.04 1.64 1.47 3g8iA1 LEU 427 HD13 -0.91 0.01 -0.09 -0.04 0.93 -0.11 3g8iA1 LEU 427 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.64 3g8iA1 GLN 428 H -0.02 0.53 -0.28 -0.55 8.47 8.15 3g8iA1 GLN 428 HA 0.03 -0.03 0.46 -0.75 4.36 4.07 3g8iA1 GLN 428 HB2 -0.01 0.18 0.25 -0.04 2.15 2.53 3g8iA1 GLN 428 HB3 0.03 -0.02 -0.00 -0.04 2.02 1.98 3g8iA1 GLN 428 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.37 3g8iA1 GLN 428 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.35 3g8iA1 GLN 428 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 3g8iA1 GLN 428 HE22 0.02 0.05 -0.04 -0.04 7.69 7.68 3g8iA1 LYS 429 H 0.10 0.44 -0.05 -0.55 8.42 8.35 3g8iA1 LYS 429 HA 0.24 -0.03 0.37 -0.75 4.32 4.15 3g8iA1 LYS 429 HB2 0.27 0.09 0.15 -0.04 1.87 2.33 3g8iA1 LYS 429 HB3 0.48 -0.05 0.05 -0.04 1.79 2.23 3g8iA1 LYS 429 HG2 0.04 0.16 -0.02 -0.04 1.46 1.60 3g8iA1 LYS 429 HG3 0.20 -0.02 0.00 -0.04 1.46 1.60 3g8iA1 LYS 429 HD2 0.09 -0.03 -0.02 -0.04 1.69 1.69 3g8iA1 LYS 429 HD3 0.08 -0.05 -0.09 -0.04 1.68 1.58 3g8iA1 LYS 429 HE2 -0.05 0.00 -0.08 -0.04 2.99 2.82 3g8iA1 LYS 429 HE3 -0.08 0.04 -0.14 -0.04 2.99 2.77 3g8iA1 MET 430 H 0.25 0.51 -0.36 -0.55 8.47 8.32 3g8iA1 MET 430 HA 0.17 0.01 0.41 -0.75 4.52 4.35 3g8iA1 MET 430 HB2 0.10 0.27 0.19 -0.04 2.15 2.68 3g8iA1 MET 430 HB3 0.04 -0.05 -0.03 -0.04 2.03 1.95 3g8iA1 MET 430 HG2 -0.17 -0.03 -0.02 -0.04 2.63 2.37 3g8iA1 MET 430 HG3 0.43 0.07 -0.00 -0.04 2.56 3.02 3g8iA1 MET 430 HE3 0.23 0.01 -0.15 -0.04 2.10 2.15 3g8iA1 ALA 431 H 0.09 0.42 -0.05 -0.55 8.40 8.31 3g8iA1 ALA 431 HA 0.04 0.05 0.50 -0.75 4.34 4.17 3g8iA1 ALA 431 HB3 0.04 0.02 0.10 -0.04 1.41 1.52 3g8iA1 ASP 432 H 0.12 0.61 -0.07 -0.55 8.40 8.52 3g8iA1 ASP 432 HA 0.09 -0.01 0.52 -0.75 4.63 4.48 3g8iA1 ASP 432 HB2 0.30 0.20 0.13 -0.04 2.71 3.30 3g8iA1 ASP 432 HB3 0.30 -0.06 -0.03 -0.04 2.70 2.87 3g8iA1 LEU 433 H 0.11 0.56 -0.24 -0.55 8.37 8.25 3g8iA1 LEU 433 HA -0.24 0.00 0.46 -0.75 4.35 3.82 3g8iA1 LEU 433 HB2 0.00 0.18 0.16 -0.04 1.64 1.94 3g8iA1 LEU 433 HB3 -0.08 -0.09 0.02 -0.04 1.64 1.45 3g8iA1 LEU 433 HG -0.14 0.04 -0.00 -0.04 1.64 1.49 3g8iA1 LEU 433 HD13 0.08 0.00 -0.08 -0.04 0.93 0.89 3g8iA1 LEU 433 HD23 -0.61 -0.00 -0.04 -0.04 0.89 0.19 3g8iA1 ARG 434 H 0.02 0.38 -0.27 -0.55 8.46 8.04 3g8iA1 ARG 434 HA 0.02 0.04 0.44 -0.75 4.34 4.08 3g8iA1 ARG 434 HB2 0.02 0.10 0.27 -0.04 1.90 2.25 3g8iA1 ARG 434 HB3 0.02 0.01 0.09 -0.04 1.80 1.88 3g8iA1 ARG 434 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 3g8iA1 ARG 434 HG3 0.02 -0.00 0.10 -0.04 1.67 1.75 3g8iA1 ARG 434 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 3g8iA1 ARG 434 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3g8iA1 GLN 435 H 0.02 0.52 -0.07 -0.55 8.47 8.40 3g8iA1 GLN 435 HA 0.02 0.01 0.43 -0.75 4.36 4.06 3g8iA1 GLN 435 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 3g8iA1 GLN 435 HB3 0.03 0.11 0.12 -0.04 2.02 2.24 3g8iA1 GLN 435 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 3g8iA1 GLN 435 HG3 0.01 -0.02 -0.17 -0.04 2.39 2.17 3g8iA1 GLN 435 HE21 0.02 -0.00 0.01 -0.04 6.97 6.95 3g8iA1 GLN 435 HE22 0.02 0.04 0.02 -0.04 7.69 7.73 3g8iA1 LEU 436 H -0.02 0.61 -0.22 -0.55 8.37 8.19 3g8iA1 LEU 436 HA -0.06 -0.04 0.39 -0.75 4.35 3.88 3g8iA1 LEU 436 HB2 -0.15 0.10 0.12 -0.04 1.64 1.67 3g8iA1 LEU 436 HB3 -0.21 0.13 0.15 -0.04 1.64 1.67 3g8iA1 LEU 436 HG -0.44 -0.05 -0.15 -0.04 1.64 0.97 3g8iA1 LEU 436 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.65 3g8iA1 LEU 436 HD23 -0.68 -0.01 -0.05 -0.04 0.89 0.11 3g8iA1 VAL 437 H 0.01 0.68 -0.19 -0.55 8.24 8.19 3g8iA1 VAL 437 HA 0.14 -0.03 0.45 -0.75 4.13 3.94 3g8iA1 VAL 437 HB 0.08 0.19 0.14 -0.04 2.12 2.49 3g8iA1 VAL 437 HG13 0.12 -0.02 -0.12 -0.04 0.97 0.92 3g8iA1 VAL 437 HG23 0.21 0.02 -0.15 -0.04 0.95 0.98 3g8iA1 THR 438 H 0.04 0.59 -0.05 -0.55 8.28 8.30 3g8iA1 THR 438 HA 0.05 0.02 0.41 -0.75 4.39 4.12 3g8iA1 THR 438 HB 0.02 0.11 0.21 -0.04 4.32 4.63 3g8iA1 THR 438 HG23 0.03 -0.03 -0.09 -0.04 1.22 1.08 3g8iA1 GLU 439 H 0.01 0.66 -0.11 -0.55 8.60 8.62 3g8iA1 GLU 439 HA -0.01 -0.01 0.51 -0.75 4.29 4.03 3g8iA1 GLU 439 HB2 -0.02 0.16 0.14 -0.04 2.09 2.33 3g8iA1 GLU 439 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 3g8iA1 GLU 439 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 3g8iA1 GLU 439 HG3 0.00 0.07 0.06 -0.04 2.34 2.43 3g8iA1 HIS 440 H 0.06 0.57 -0.15 -0.55 8.41 8.35 3g8iA1 HIS 440 HA -0.07 -0.02 0.43 -0.75 4.63 4.22 3g8iA1 HIS 440 HB2 -0.19 0.06 0.12 -0.04 3.26 3.21 3g8iA1 HIS 440 HB3 -0.01 0.09 0.21 -0.04 3.20 3.46 3g8iA1 HIS 440 HD2 -0.02 0.03 -0.16 -0.04 6.97 6.78 3g8iA1 HIS 440 HE1 0.17 -0.02 -0.03 -0.04 7.75 7.82 3g8iA1 ALA 441 H 0.10 0.95 0.01 -0.55 8.40 8.91 3g8iA1 ALA 441 HA -0.20 -0.04 0.34 -0.75 4.34 3.69 3g8iA1 ALA 441 HB3 0.13 0.03 0.08 -0.04 1.41 1.61 3g8iA1 GLN 442 H -0.04 0.55 -0.30 -0.55 8.47 8.14 3g8iA1 GLN 442 HA -0.07 -0.02 0.53 -0.75 4.36 4.05 3g8iA1 GLN 442 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.20 3g8iA1 GLN 442 HB3 -0.04 0.19 0.20 -0.04 2.02 2.32 3g8iA1 GLN 442 HG2 -0.06 -0.00 -0.21 -0.04 2.40 2.08 3g8iA1 GLN 442 HG3 -0.04 -0.07 0.04 -0.04 2.39 2.27 3g8iA1 GLN 442 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.87 3g8iA1 GLN 442 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.58 3g8iA1 LEU 443 H -0.15 0.53 -0.13 -0.55 8.37 8.07 3g8iA1 LEU 443 HA -0.16 -0.01 0.50 -0.75 4.35 3.93 3g8iA1 LEU 443 HB2 -0.21 0.18 0.18 -0.04 1.64 1.75 3g8iA1 LEU 443 HB3 -0.20 -0.08 -0.04 -0.04 1.64 1.28 3g8iA1 LEU 443 HG -0.10 0.04 0.01 -0.04 1.64 1.55 3g8iA1 LEU 443 HD13 -0.07 -0.02 -0.19 -0.04 0.93 0.62 3g8iA1 LEU 443 HD23 -0.13 -0.02 0.01 -0.04 0.89 0.70 3g8iA1 VAL 444 H -0.33 0.65 -0.08 -0.55 8.24 7.93 3g8iA1 VAL 444 HA -0.15 -0.02 0.42 -0.75 4.13 3.63 3g8iA1 VAL 444 HB -0.60 0.14 0.11 -0.04 2.12 1.72 3g8iA1 VAL 444 HG13 -0.28 -0.02 -0.11 -0.04 0.97 0.52 3g8iA1 VAL 444 HG23 -0.29 0.02 -0.02 -0.04 0.95 0.61 3g8iA1 GLN 445 H -0.21 0.52 -0.26 -0.55 8.47 7.97 3g8iA1 GLN 445 HA -0.12 0.06 0.54 -0.75 4.36 4.09 3g8iA1 GLN 445 HB2 -0.10 0.01 0.09 -0.04 2.15 2.11 3g8iA1 GLN 445 HB3 -0.09 0.14 0.17 -0.04 2.02 2.19 3g8iA1 GLN 445 HG2 -0.04 -0.03 -0.04 -0.04 2.40 2.25 3g8iA1 GLN 445 HG3 -0.06 -0.01 -0.33 -0.04 2.39 1.94 3g8iA1 GLN 445 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 3g8iA1 GLN 445 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.60 3g8iA1 ILE 446 H -0.14 0.46 -0.13 -0.55 8.25 7.89 3g8iA1 ILE 446 HA -0.10 0.02 0.44 -0.75 4.18 3.80 3g8iA1 ILE 446 HB -0.16 0.12 0.23 -0.04 1.89 2.04 3g8iA1 ILE 446 HG12 -0.08 -0.05 0.03 -0.04 1.49 1.35 3g8iA1 ILE 446 HG13 -0.09 0.05 0.08 -0.04 1.21 1.21 3g8iA1 ILE 446 HG23 -0.14 -0.03 -0.10 -0.04 0.93 0.63 3g8iA1 ILE 446 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.67 3g8iA1 ILE 447 H -0.22 0.62 -0.14 -0.55 8.25 7.97 3g8iA1 ILE 447 HA -0.30 -0.05 0.30 -0.75 4.18 3.37 3g8iA1 ILE 447 HB -0.31 0.12 0.15 -0.04 1.89 1.81 3g8iA1 ILE 447 HG12 -0.81 -0.12 -0.03 -0.04 1.49 0.49 3g8iA1 ILE 447 HG13 -0.41 0.19 0.05 -0.04 1.21 1.00 3g8iA1 ILE 447 HG23 -0.68 -0.01 -0.15 -0.04 0.93 0.05 3g8iA1 ILE 447 HD13 -0.63 -0.03 -0.17 -0.04 0.88 0.02 3g8iA1 LYS 448 H -0.11 0.49 -0.30 -0.55 8.42 7.94 3g8iA1 LYS 448 HA -0.00 0.13 0.38 -0.75 4.32 4.07 3g8iA1 LYS 448 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 3g8iA1 LYS 448 HB3 -0.05 0.08 0.15 -0.04 1.79 1.94 3g8iA1 LYS 448 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 3g8iA1 LYS 448 HG3 0.04 -0.08 0.05 -0.04 1.46 1.43 3g8iA1 LYS 448 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 3g8iA1 LYS 448 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.64 3g8iA1 LYS 448 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 3g8iA1 LYS 448 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 3g8iA1 LYS 449 H -0.07 0.37 -0.35 -0.55 8.42 7.82 3g8iA1 LYS 449 HA -0.02 0.12 0.66 -0.75 4.32 4.32 3g8iA1 LYS 449 HB2 -0.05 0.06 0.09 -0.04 1.87 1.92 3g8iA1 LYS 449 HB3 -0.03 -0.08 0.07 -0.04 1.79 1.71 3g8iA1 LYS 449 HG2 -0.04 0.24 0.03 -0.04 1.46 1.66 3g8iA1 LYS 449 HG3 -0.03 -0.08 -0.00 -0.04 1.46 1.31 3g8iA1 LYS 449 HD2 -0.01 0.05 -0.23 -0.04 1.69 1.46 3g8iA1 LYS 449 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 3g8iA1 LYS 449 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 3g8iA1 LYS 449 HE3 -0.01 0.04 0.05 -0.04 2.99 3.02 3g8iA1 THR 450 H -0.07 0.34 -0.15 -0.55 8.28 7.84 3g8iA1 THR 450 HA -0.04 0.22 1.05 -0.75 4.39 4.87 3g8iA1 THR 450 HB -0.05 -0.08 0.15 -0.04 4.32 4.29 3g8iA1 THR 450 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 3g8iA1 GLU 451 H -0.05 0.60 0.02 -0.55 8.60 8.62 3g8iA1 GLU 451 HA -0.00 0.11 1.01 -0.75 4.29 4.66 3g8iA1 GLU 451 HB2 -0.01 0.14 0.21 -0.04 2.09 2.39 3g8iA1 GLU 451 HB3 0.08 -0.17 0.07 -0.04 1.99 1.93 3g8iA1 GLU 451 HG2 -0.14 0.02 -0.16 -0.04 2.34 2.02 3g8iA1 GLU 451 HG3 -0.19 -0.06 0.02 -0.04 2.34 2.07 3g8iA1 SER 452 H 0.01 0.18 0.05 -0.55 8.46 8.15 3g8iA1 SER 452 HA 0.01 0.19 0.25 -0.75 4.49 4.19 3g8iA1 SER 452 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 3g8iA1 SER 452 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 3g8iA1 ASP 453 H 0.03 -0.03 -0.44 -0.55 8.40 7.42 3g8iA1 ASP 453 HA 0.02 0.27 0.80 -0.75 4.63 4.97 3g8iA1 ASP 453 HB2 0.02 -0.08 0.02 -0.04 2.71 2.64 3g8iA1 ASP 453 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 3g8iA1 ALA 454 H 0.06 0.40 -0.28 -0.55 8.40 8.03 3g8iA1 ALA 454 HA 0.19 0.15 0.88 -0.75 4.34 4.81 3g8iA1 ALA 454 HB3 0.12 0.01 0.00 -0.04 1.41 1.50 3g8iA1 ALA 455 H 0.13 0.16 -0.02 -0.55 8.40 8.12 3g8iA1 ALA 455 HA 0.11 0.20 0.81 -0.75 4.34 4.70 3g8iA1 ALA 455 HB3 0.07 0.01 -0.00 -0.04 1.41 1.45 3g8iA1 LEU 456 H 0.13 0.19 0.11 -0.55 8.37 8.25 3g8iA1 LEU 456 HA 0.16 0.10 0.77 -0.75 4.35 4.63 3g8iA1 LEU 456 HB2 0.13 0.00 0.07 -0.04 1.64 1.80 3g8iA1 LEU 456 HB3 0.18 0.01 -0.11 -0.04 1.64 1.67 3g8iA1 LEU 456 HG 0.17 0.07 -0.08 -0.04 1.64 1.75 3g8iA1 LEU 456 HD13 0.10 0.00 -0.13 -0.04 0.93 0.87 3g8iA1 LEU 456 HD23 0.19 0.00 -0.05 -0.04 0.89 0.99 3g8iA1 HIS 457 H 0.20 0.13 0.07 -0.55 8.41 8.27 3g8iA1 HIS 457 HA 0.07 0.16 0.47 -0.75 4.63 4.57 3g8iA1 HIS 457 HB2 0.03 0.11 0.11 -0.04 3.26 3.47 3g8iA1 HIS 457 HB3 0.03 -0.13 0.12 -0.04 3.20 3.18 3g8iA1 HIS 457 HD2 0.03 0.06 0.03 -0.04 6.97 7.04 3g8iA1 HIS 457 HE1 0.00 0.06 0.03 -0.04 7.75 7.79 3g8iA1 PRO 458 HA 0.06 0.11 0.40 -0.51 4.44 4.50 3g8iA1 PRO 458 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 3g8iA1 PRO 458 HB3 -0.02 0.08 0.12 -0.04 2.02 2.17 3g8iA1 PRO 458 HG2 -0.18 -0.02 0.09 -0.04 2.03 1.89 3g8iA1 PRO 458 HG3 -0.14 0.09 0.09 -0.04 2.03 2.03 3g8iA1 PRO 458 HD2 -0.88 0.07 0.24 -0.04 3.68 3.07 3g8iA1 PRO 458 HD3 -0.17 0.22 0.21 -0.04 3.65 3.87 3g8iA1 LEU 459 H 0.63 0.11 -0.22 -0.55 8.37 8.34 3g8iA1 LEU 459 HA 0.07 0.12 0.52 -0.75 4.35 4.31 3g8iA1 LEU 459 HB2 0.11 0.03 0.08 -0.04 1.64 1.82 3g8iA1 LEU 459 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.56 3g8iA1 LEU 459 HG -0.09 0.02 -0.22 -0.04 1.64 1.31 3g8iA1 LEU 459 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 3g8iA1 LEU 459 HD23 -0.11 -0.00 0.01 -0.04 0.89 0.74 3g8iA1 LEU 460 H 0.16 0.08 -0.18 -0.55 8.37 7.88 3g8iA1 LEU 460 HA 0.02 0.07 0.35 -0.75 4.35 4.03 3g8iA1 LEU 460 HB2 0.21 0.09 0.05 -0.04 1.64 1.95 3g8iA1 LEU 460 HB3 0.32 0.03 0.02 -0.04 1.64 1.96 3g8iA1 LEU 460 HG 0.02 -0.09 0.05 -0.04 1.64 1.57 3g8iA1 LEU 460 HD13 0.07 0.02 0.07 -0.04 0.93 1.06 3g8iA1 LEU 460 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.62 3g8iA1 GLN 461 H 0.15 0.42 -0.34 -0.55 8.47 8.15 3g8iA1 GLN 461 HA 0.21 0.03 0.34 -0.75 4.36 4.18 3g8iA1 GLN 461 HB2 0.12 0.01 -0.06 -0.04 2.15 2.17 3g8iA1 GLN 461 HB3 0.09 0.05 0.07 -0.04 2.02 2.19 3g8iA1 GLN 461 HG2 0.06 -0.01 -0.07 -0.04 2.40 2.34 3g8iA1 GLN 461 HG3 0.09 -0.01 -0.12 -0.04 2.39 2.30 3g8iA1 GLN 461 HE21 0.06 0.01 -0.00 -0.04 6.97 6.99 3g8iA1 GLN 461 HE22 0.06 0.03 -0.02 -0.04 7.69 7.71 3g8iA1 GLU 462 H 0.07 0.45 -0.12 -0.55 8.60 8.44 3g8iA1 GLU 462 HA 0.04 0.01 0.41 -0.75 4.29 3.99 3g8iA1 GLU 462 HB2 -0.00 0.04 -0.02 -0.04 2.09 2.07 3g8iA1 GLU 462 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 3g8iA1 GLU 462 HG2 0.03 -0.06 0.07 -0.04 2.34 2.33 3g8iA1 GLU 462 HG3 0.04 0.26 0.25 -0.04 2.34 2.84 3g8iA1 ILE 463 H -0.01 0.41 -0.16 -0.55 8.25 7.94 3g8iA1 ILE 463 HA -0.12 0.02 0.43 -0.75 4.18 3.74 3g8iA1 ILE 463 HB -0.15 0.01 0.16 -0.04 1.89 1.87 3g8iA1 ILE 463 HG12 -0.15 0.02 0.04 -0.04 1.49 1.35 3g8iA1 ILE 463 HG13 -0.09 -0.03 0.04 -0.04 1.21 1.09 3g8iA1 ILE 463 HG23 -0.21 0.04 -0.02 -0.04 0.93 0.69 3g8iA1 ILE 463 HD13 -0.20 -0.04 -0.11 -0.04 0.88 0.49 3g8iA1 TYR 464 H 0.11 0.47 -0.23 -0.55 8.29 8.09 3g8iA1 TYR 464 HA 0.01 0.05 0.25 -0.75 4.56 4.12 3g8iA1 TYR 464 HB2 0.05 0.11 0.08 -0.04 3.06 3.25 3g8iA1 TYR 464 HB3 0.03 -0.11 -0.00 -0.04 2.98 2.85 3g8iA1 TYR 464 HD2 0.04 0.03 -0.07 -0.04 7.15 7.10 3g8iA1 TYR 464 HE2 -0.05 -0.05 -0.05 -0.04 6.85 6.67 3g8iA1 ARG 465 H 0.09 0.36 -0.35 -0.55 8.46 8.01 3g8iA1 ARG 465 HA 0.09 -0.12 0.38 -0.75 4.34 3.94 3g8iA1 ARG 465 HB2 0.07 0.13 0.15 -0.04 1.90 2.20 3g8iA1 ARG 465 HB3 0.04 0.10 0.12 -0.04 1.80 2.01 3g8iA1 ARG 465 HG2 0.05 -0.02 -0.08 -0.04 1.67 1.58 3g8iA1 ARG 465 HG3 0.06 -0.10 0.04 -0.04 1.67 1.63 3g8iA1 ARG 465 HD2 0.04 -0.05 -0.02 -0.04 3.22 3.15 3g8iA1 ARG 465 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 3g8iA1 ASP 466 H 0.09 0.03 0.19 -0.55 8.40 8.16 3g8iA1 ASP 466 HA 0.14 -0.08 0.33 -0.75 4.63 4.26 3g8iA1 ASP 466 HB2 0.11 0.42 0.27 -0.04 2.71 3.47 3g8iA1 ASP 466 HB3 0.17 -0.06 0.21 -0.04 2.70 2.99 3g8iA1 MET 467 H 0.13 0.26 -0.10 -0.55 8.47 8.21 3g8iA1 MET 467 HA 0.12 0.18 0.28 -0.75 4.52 4.35 3g8iA1 MET 467 HB2 0.14 0.06 0.11 -0.04 2.15 2.43 3g8iA1 MET 467 HB3 0.09 -0.04 -0.09 -0.04 2.03 1.95 3g8iA1 MET 467 HG2 0.06 -0.02 -0.03 -0.04 2.63 2.59 3g8iA1 MET 467 HG3 -0.02 0.21 -0.13 -0.04 2.56 2.59 3g8iA1 MET 467 HE3 -0.15 0.01 -0.03 -0.04 2.10 1.90 3g8iA1 TYR 468 H 0.16 0.00 -0.06 -0.55 8.29 7.85 3g8iA1 TYR 468 HA 0.04 0.01 0.16 -0.75 4.56 4.02 3g8iA1 TYR 468 HB2 0.03 -0.02 0.01 -0.04 3.06 3.03 3g8iA1 TYR 468 HB3 0.04 -0.03 -0.13 -0.04 2.98 2.82 3g8iA1 TYR 468 HD2 0.04 -0.01 -0.14 -0.04 7.15 7.00 3g8iA1 TYR 468 HE2 0.03 -0.02 -0.00 -0.04 6.85 6.82