============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 6 1.000 45.051 5.917 2.499 -99.200 -91.000 PHE 20 1.000 54.942 -3.750 32.257 -99.200 -91.000 HIS 21 0.900 51.616 -1.943 28.748 -99.200 -91.000 TYR 28 0.840 52.742 0.735 25.943 -99.200 -91.000 PHE 40 1.000 56.508 2.556 7.853 -99.200 -91.000 HIS 42 0.900 61.458 12.661 7.972 -99.200 -91.000 PHE 75 1.000 50.517 -11.912 15.020 -99.200 -91.000 TRP 78 1.040 45.280 -16.647 16.546 -99.200 -91.000 TRP6 78 1.020 45.206 -14.303 16.839 -99.200 -91.000 HIS 92 0.900 41.735 -8.127 3.387 -99.200 -91.000 PHE 93 1.000 44.029 -8.995 9.472 -99.200 -91.000 PHE 99 1.000 52.921 -3.624 19.269 -99.200 -91.000 PHE 140 1.000 61.593 5.282 18.643 -99.200 -91.000 HIS 144 0.900 64.750 -2.945 11.992 -99.200 -91.000 HIS 148 0.900 63.878 -6.426 8.367 -99.200 -91.000 PHE 150 1.000 55.080 -0.947 3.293 -99.200 -91.000 HIS 154 0.900 68.862 -5.838 9.595 -99.200 -91.000 HIS 172 0.900 70.319 6.638 8.092 -99.200 -91.000 HIS 180 0.900 70.536 6.891 20.962 -99.200 -91.000 TRP 187 1.040 61.830 6.012 6.945 -99.200 -91.000 TRP6 187 1.020 61.568 3.755 7.571 -99.200 -91.000 PHE 194 1.000 66.586 -3.152 -1.226 -99.200 -91.000 PHE 198 1.000 57.209 -5.076 -1.509 -99.200 -91.000 TYR 203 0.840 56.461 -7.784 -5.969 -99.200 -91.000 HIS 205 0.900 48.033 -6.750 -4.734 -99.200 -91.000 HIS 216 0.900 38.559 8.030 15.927 -99.200 -91.000 PHE 221 1.000 55.451 16.591 20.263 -99.200 -91.000 TYR 226 0.840 51.977 6.246 28.474 -99.200 -91.000 PHE 236 1.000 64.821 -0.264 32.962 -99.200 -91.000 HIS 242 0.900 64.503 11.002 34.941 -99.200 -91.000 TRP 254 1.040 71.240 6.687 32.552 -99.200 -91.000 TRP6 254 1.020 72.631 4.937 33.310 -99.200 -91.000 HIS 258 0.900 64.906 -0.110 45.501 -99.200 -91.000 HIS 262 0.900 72.137 -1.660 49.485 -99.200 -91.000 HIS 269 0.900 73.369 2.514 27.311 -99.200 -91.000 TRP 272 1.040 65.286 11.452 29.086 -99.200 -91.000 TRP6 272 1.020 64.948 13.362 30.441 -99.200 -91.000 HIS 291 0.900 64.879 27.029 24.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rjpA1 ALA 214 HA -0.00 -0.09 0.21 -0.75 4.34 3.70 2rjpA1 ALA 214 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 2rjpA1 SER 215 H -0.01 0.08 0.05 -0.55 8.46 8.03 2rjpA1 SER 215 HA -0.01 0.09 0.53 -0.75 4.49 4.34 2rjpA1 SER 215 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 2rjpA1 SER 215 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.98 2rjpA1 LEU 216 H -0.01 0.16 0.20 -0.55 8.37 8.17 2rjpA1 LEU 216 HA -0.00 -0.06 0.19 -0.75 4.35 3.73 2rjpA1 LEU 216 HB2 0.00 0.02 0.05 -0.04 1.64 1.67 2rjpA1 LEU 216 HB3 0.01 0.02 0.03 -0.04 1.64 1.67 2rjpA1 LEU 216 HG -0.00 0.11 0.19 -0.04 1.64 1.90 2rjpA1 LEU 216 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2rjpA1 LEU 216 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 2rjpA1 SER 217 H -0.01 0.00 0.17 -0.55 8.46 8.08 2rjpA1 SER 217 HA -0.13 0.15 0.51 -0.75 4.49 4.26 2rjpA1 SER 217 HB2 -0.30 0.02 0.01 -0.04 3.95 3.63 2rjpA1 SER 217 HB3 -0.07 -0.03 0.11 -0.04 3.93 3.89 2rjpA1 ARG 218 H -0.33 0.38 0.27 -0.55 8.46 8.23 2rjpA1 ARG 218 HA -0.10 0.33 0.94 -0.75 4.34 4.76 2rjpA1 ARG 218 HB2 -0.09 0.12 0.13 -0.04 1.90 2.02 2rjpA1 ARG 218 HB3 0.01 -0.08 -0.05 -0.04 1.80 1.64 2rjpA1 ARG 218 HG2 0.04 -0.05 -0.15 -0.04 1.67 1.46 2rjpA1 ARG 218 HG3 -0.02 0.11 -0.49 -0.04 1.67 1.23 2rjpA1 ARG 218 HD2 -0.02 0.05 -0.08 -0.04 3.22 3.13 2rjpA1 ARG 218 HD3 0.07 -0.10 -0.09 -0.04 3.22 3.06 2rjpA1 PHE 219 H 0.14 0.89 0.33 -0.55 8.34 9.14 2rjpA1 PHE 219 HA 0.03 0.17 1.03 -0.75 4.62 5.10 2rjpA1 PHE 219 HB2 0.03 0.23 0.11 -0.04 3.15 3.49 2rjpA1 PHE 219 HB3 0.03 -0.09 -0.00 -0.04 3.06 2.96 2rjpA1 PHE 219 HD2 0.03 0.10 -0.18 -0.04 7.28 7.18 2rjpA1 PHE 219 HE2 0.02 0.00 -0.15 -0.04 7.38 7.21 2rjpA1 PHE 219 HZ 0.02 -0.06 -0.11 -0.04 7.32 7.12 2rjpA1 VAL 220 H 0.11 0.80 0.29 -0.55 8.24 8.88 2rjpA1 VAL 220 HA 0.10 0.17 0.89 -0.75 4.13 4.53 2rjpA1 VAL 220 HB 0.03 -0.10 0.16 -0.04 2.12 2.17 2rjpA1 VAL 220 HG13 0.03 0.00 -0.25 -0.04 0.97 0.71 2rjpA1 VAL 220 HG23 0.19 0.02 -0.19 -0.04 0.95 0.93 2rjpA1 GLU 221 H 0.11 0.27 0.10 -0.55 8.60 8.53 2rjpA1 GLU 221 HA 0.09 0.14 0.58 -0.75 4.29 4.35 2rjpA1 GLU 221 HB2 0.12 -0.09 0.21 -0.04 2.09 2.28 2rjpA1 GLU 221 HB3 0.11 0.08 0.08 -0.04 1.99 2.21 2rjpA1 GLU 221 HG2 0.07 -0.06 -0.08 -0.04 2.34 2.24 2rjpA1 GLU 221 HG3 0.12 0.08 -0.11 -0.04 2.34 2.38 2rjpA1 THR 222 H 0.07 0.45 0.51 -0.55 8.28 8.76 2rjpA1 THR 222 HA 0.07 0.25 0.86 -0.75 4.39 4.81 2rjpA1 THR 222 HB 0.06 -0.07 -0.01 -0.04 4.32 4.26 2rjpA1 THR 222 HG23 0.06 -0.03 -0.32 -0.04 1.22 0.89 2rjpA1 LEU 223 H -0.10 0.69 0.38 -0.55 8.37 8.79 2rjpA1 LEU 223 HA -0.13 0.23 1.00 -0.75 4.35 4.69 2rjpA1 LEU 223 HB2 -1.02 0.05 0.05 -0.04 1.64 0.68 2rjpA1 LEU 223 HB3 -0.73 0.02 0.24 -0.04 1.64 1.13 2rjpA1 LEU 223 HG -0.11 -0.08 -0.37 -0.04 1.64 1.04 2rjpA1 LEU 223 HD13 -0.17 0.02 -0.17 -0.04 0.93 0.56 2rjpA1 LEU 223 HD23 -0.67 0.00 -0.07 -0.04 0.89 0.11 2rjpA1 VAL 224 H 0.01 0.69 0.34 -0.55 8.24 8.74 2rjpA1 VAL 224 HA 0.15 0.23 0.96 -0.75 4.13 4.71 2rjpA1 VAL 224 HB 0.07 -0.05 0.21 -0.04 2.12 2.30 2rjpA1 VAL 224 HG13 0.20 -0.02 -0.17 -0.04 0.97 0.95 2rjpA1 VAL 224 HG23 0.11 0.01 -0.10 -0.04 0.95 0.94 2rjpA1 VAL 225 H 0.15 0.74 0.39 -0.55 8.24 8.97 2rjpA1 VAL 225 HA 0.14 0.28 1.13 -0.75 4.13 4.93 2rjpA1 VAL 225 HB 0.16 -0.08 0.10 -0.04 2.12 2.27 2rjpA1 VAL 225 HG13 0.15 -0.01 -0.09 -0.04 0.97 0.97 2rjpA1 VAL 225 HG23 0.48 0.02 -0.19 -0.04 0.95 1.22 2rjpA1 ALA 226 H 0.07 0.79 0.45 -0.55 8.40 9.16 2rjpA1 ALA 226 HA 0.07 0.23 1.05 -0.75 4.34 4.94 2rjpA1 ALA 226 HB3 0.04 -0.02 0.05 -0.04 1.41 1.44 2rjpA1 ASP 227 H 0.00 0.20 0.32 -0.55 8.40 8.37 2rjpA1 ASP 227 HA -0.06 0.27 0.78 -0.75 4.63 4.87 2rjpA1 ASP 227 HB2 -0.10 0.03 0.16 -0.04 2.71 2.76 2rjpA1 ASP 227 HB3 -0.11 0.14 0.01 -0.04 2.70 2.70 2rjpA1 ASP 228 H -0.06 0.21 0.18 -0.55 8.40 8.19 2rjpA1 ASP 228 HA -0.01 0.20 0.53 -0.75 4.63 4.60 2rjpA1 ASP 228 HB2 -0.05 0.08 0.21 -0.04 2.71 2.91 2rjpA1 ASP 228 HB3 -0.04 -0.10 0.16 -0.04 2.70 2.68 2rjpA1 LYS 229 H -0.02 0.02 -0.21 -0.55 8.42 7.65 2rjpA1 LYS 229 HA 0.01 0.18 0.32 -0.75 4.32 4.07 2rjpA1 LYS 229 HB2 -0.03 -0.20 0.11 -0.04 1.87 1.71 2rjpA1 LYS 229 HB3 -0.02 0.11 -0.01 -0.04 1.79 1.82 2rjpA1 LYS 229 HG2 -0.02 0.10 -0.03 -0.04 1.46 1.48 2rjpA1 LYS 229 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.34 2rjpA1 LYS 229 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 2rjpA1 LYS 229 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.47 2rjpA1 LYS 229 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 2rjpA1 LYS 229 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.93 2rjpA1 MET 230 H 0.02 0.05 -0.01 -0.55 8.47 7.98 2rjpA1 MET 230 HA 0.12 0.11 0.56 -0.75 4.52 4.55 2rjpA1 MET 230 HB2 0.04 0.09 0.20 -0.04 2.15 2.44 2rjpA1 MET 230 HB3 0.07 0.05 -0.03 -0.04 2.03 2.09 2rjpA1 MET 230 HG2 0.03 -0.26 0.08 -0.04 2.63 2.45 2rjpA1 MET 230 HG3 0.08 0.18 -0.00 -0.04 2.56 2.77 2rjpA1 MET 230 HE3 -0.04 0.01 -0.08 -0.04 2.10 1.95 2rjpA1 ALA 231 H 0.04 0.52 -0.15 -0.55 8.40 8.26 2rjpA1 ALA 231 HA 0.07 0.03 0.31 -0.75 4.34 3.99 2rjpA1 ALA 231 HB3 0.03 0.05 0.02 -0.04 1.41 1.46 2rjpA1 ALA 232 H 0.04 0.28 -0.17 -0.55 8.40 8.01 2rjpA1 ALA 232 HA 0.01 0.05 0.47 -0.75 4.34 4.11 2rjpA1 ALA 232 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2rjpA1 PHE 233 H 0.14 0.29 -0.24 -0.55 8.34 7.98 2rjpA1 PHE 233 HA -0.13 0.08 0.49 -0.75 4.62 4.31 2rjpA1 PHE 233 HB2 -0.13 -0.00 0.12 -0.04 3.15 3.09 2rjpA1 PHE 233 HB3 -0.21 0.00 0.17 -0.04 3.06 2.98 2rjpA1 PHE 233 HD2 -0.75 -0.05 -0.14 -0.04 7.28 6.31 2rjpA1 PHE 233 HE2 -0.36 -0.06 -0.07 -0.04 7.38 6.85 2rjpA1 PHE 233 HZ -0.21 0.20 -0.05 -0.04 7.32 7.22 2rjpA1 HIS 234 H 0.16 0.60 0.01 -0.55 8.41 8.64 2rjpA1 HIS 234 HA -0.14 0.14 0.55 -0.75 4.63 4.43 2rjpA1 HIS 234 HB2 -0.01 0.12 -0.00 -0.04 3.26 3.33 2rjpA1 HIS 234 HB3 -0.05 -0.17 -0.23 -0.04 3.20 2.70 2rjpA1 HIS 234 HD2 -0.02 0.08 0.06 -0.04 6.97 7.04 2rjpA1 HIS 234 HE1 -1.85 -0.04 -0.09 -0.04 7.75 5.74 2rjpA1 GLY 235 H 0.03 0.43 -0.24 -0.55 8.43 8.10 2rjpA1 GLY 235 HA2 0.01 0.18 0.35 -0.51 4.01 4.03 2rjpA1 GLY 235 HA3 -0.02 -0.03 0.41 -0.51 4.01 3.86 2rjpA1 ALA 236 H 0.00 0.17 0.23 -0.55 8.40 8.25 2rjpA1 ALA 236 HA 0.02 0.08 0.44 -0.75 4.34 4.13 2rjpA1 ALA 236 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 2rjpA1 GLY 237 H 0.05 0.54 -0.18 -0.55 8.43 8.29 2rjpA1 GLY 237 HA2 0.08 0.06 0.41 -0.51 4.01 4.04 2rjpA1 GLY 237 HA3 0.10 0.09 0.31 -0.51 4.01 4.00 2rjpA1 LEU 238 H 0.05 0.36 -0.61 -0.55 8.37 7.62 2rjpA1 LEU 238 HA -0.09 0.05 0.20 -0.75 4.35 3.76 2rjpA1 LEU 238 HB2 0.05 0.11 -0.10 -0.04 1.64 1.65 2rjpA1 LEU 238 HB3 0.02 0.04 -0.01 -0.04 1.64 1.65 2rjpA1 LEU 238 HG -0.02 -0.00 -0.30 -0.04 1.64 1.27 2rjpA1 LEU 238 HD13 -0.14 -0.01 -0.10 -0.04 0.93 0.64 2rjpA1 LEU 238 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.69 2rjpA1 LYS 239 H 0.03 0.23 -0.06 -0.55 8.42 8.06 2rjpA1 LYS 239 HA 0.00 0.08 0.35 -0.75 4.32 3.99 2rjpA1 LYS 239 HB2 0.02 0.01 0.05 -0.04 1.87 1.92 2rjpA1 LYS 239 HB3 0.02 0.06 -0.03 -0.04 1.79 1.80 2rjpA1 LYS 239 HG2 0.02 0.05 -0.02 -0.04 1.46 1.47 2rjpA1 LYS 239 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 2rjpA1 LYS 239 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 2rjpA1 LYS 239 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 2rjpA1 LYS 239 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 2rjpA1 LYS 239 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2rjpA1 ARG 240 H 0.05 0.13 -0.27 -0.55 8.46 7.83 2rjpA1 ARG 240 HA 0.03 0.10 0.46 -0.75 4.34 4.19 2rjpA1 ARG 240 HB2 0.04 0.01 0.06 -0.04 1.90 1.97 2rjpA1 ARG 240 HB3 0.10 0.09 0.06 -0.04 1.80 2.02 2rjpA1 ARG 240 HG2 0.07 0.01 -0.15 -0.04 1.67 1.56 2rjpA1 ARG 240 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 2rjpA1 ARG 240 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2rjpA1 ARG 240 HD3 0.00 0.01 0.00 -0.04 3.22 3.20 2rjpA1 TYR 241 H 0.17 0.41 -0.18 -0.55 8.29 8.15 2rjpA1 TYR 241 HA 0.10 -0.00 0.36 -0.75 4.56 4.27 2rjpA1 TYR 241 HB2 -0.01 0.11 0.08 -0.04 3.06 3.20 2rjpA1 TYR 241 HB3 -0.29 0.09 0.14 -0.04 2.98 2.87 2rjpA1 TYR 241 HD2 -0.48 0.03 -0.12 -0.04 7.15 6.54 2rjpA1 TYR 241 HE2 -0.25 -0.04 -0.12 -0.04 6.85 6.40 2rjpA1 LEU 242 H -0.04 0.66 -0.10 -0.55 8.37 8.34 2rjpA1 LEU 242 HA -0.45 -0.02 0.35 -0.75 4.35 3.47 2rjpA1 LEU 242 HB2 -0.08 0.11 0.05 -0.04 1.64 1.68 2rjpA1 LEU 242 HB3 -0.17 -0.02 -0.06 -0.04 1.64 1.36 2rjpA1 LEU 242 HG -0.12 0.05 0.00 -0.04 1.64 1.53 2rjpA1 LEU 242 HD13 -0.03 -0.02 -0.20 -0.04 0.93 0.64 2rjpA1 LEU 242 HD23 -0.37 -0.02 -0.09 -0.04 0.89 0.37 2rjpA1 LEU 243 H -0.06 0.39 -0.35 -0.55 8.37 7.81 2rjpA1 LEU 243 HA -0.04 0.03 0.46 -0.75 4.35 4.05 2rjpA1 LEU 243 HB2 -0.00 0.09 0.17 -0.04 1.64 1.85 2rjpA1 LEU 243 HB3 0.01 0.01 0.07 -0.04 1.64 1.68 2rjpA1 LEU 243 HG -0.01 0.28 0.09 -0.04 1.64 1.96 2rjpA1 LEU 243 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 2rjpA1 LEU 243 HD23 -0.00 -0.03 -0.14 -0.04 0.89 0.68 2rjpA1 THR 244 H -0.05 0.57 -0.02 -0.55 8.28 8.23 2rjpA1 THR 244 HA -0.00 0.05 0.47 -0.75 4.39 4.16 2rjpA1 THR 244 HB -0.03 0.12 0.17 -0.04 4.32 4.54 2rjpA1 THR 244 HG23 0.10 -0.02 -0.11 -0.04 1.22 1.14 2rjpA1 VAL 245 H -0.34 0.60 -0.12 -0.55 8.24 7.84 2rjpA1 VAL 245 HA -0.19 -0.03 0.48 -0.75 4.13 3.63 2rjpA1 VAL 245 HB -0.49 0.16 0.12 -0.04 2.12 1.87 2rjpA1 VAL 245 HG13 -0.16 -0.03 -0.19 -0.04 0.97 0.55 2rjpA1 VAL 245 HG23 -0.74 0.01 -0.02 -0.04 0.95 0.17 2rjpA1 MET 246 H -0.10 0.61 -0.10 -0.55 8.47 8.33 2rjpA1 MET 246 HA 0.09 -0.03 0.40 -0.75 4.52 4.22 2rjpA1 MET 246 HB2 0.01 0.08 0.11 -0.04 2.15 2.30 2rjpA1 MET 246 HB3 0.07 -0.01 -0.03 -0.04 2.03 2.02 2rjpA1 MET 246 HG2 -0.03 0.19 0.03 -0.04 2.63 2.79 2rjpA1 MET 246 HG3 0.07 -0.03 -0.07 -0.04 2.56 2.49 2rjpA1 MET 246 HE3 0.13 0.01 -0.14 -0.04 2.10 2.05 2rjpA1 ALA 247 H 0.00 0.67 -0.15 -0.55 8.40 8.37 2rjpA1 ALA 247 HA 0.06 0.04 0.48 -0.75 4.34 4.16 2rjpA1 ALA 247 HB3 0.02 0.05 0.10 -0.04 1.41 1.55 2rjpA1 ALA 248 H 0.04 0.37 -0.29 -0.55 8.40 7.98 2rjpA1 ALA 248 HA 0.12 0.06 0.49 -0.75 4.34 4.26 2rjpA1 ALA 248 HB3 0.09 0.01 0.13 -0.04 1.41 1.60 2rjpA1 ALA 249 H 0.13 0.52 0.08 -0.55 8.40 8.59 2rjpA1 ALA 249 HA 0.27 -0.00 0.48 -0.75 4.34 4.33 2rjpA1 ALA 249 HB3 0.24 0.02 0.09 -0.04 1.41 1.71 2rjpA1 ALA 250 H 0.16 0.68 -0.19 -0.55 8.40 8.51 2rjpA1 ALA 250 HA 0.23 -0.04 0.39 -0.75 4.34 4.17 2rjpA1 ALA 250 HB3 0.11 0.04 0.14 -0.04 1.41 1.66 2rjpA1 LYS 251 H 0.17 0.32 -0.38 -0.55 8.42 7.96 2rjpA1 LYS 251 HA 0.14 0.05 0.48 -0.75 4.32 4.24 2rjpA1 LYS 251 HB2 0.10 0.14 0.17 -0.04 1.87 2.25 2rjpA1 LYS 251 HB3 0.14 0.06 0.18 -0.04 1.79 2.13 2rjpA1 LYS 251 HG2 0.13 -0.04 -0.10 -0.04 1.46 1.41 2rjpA1 LYS 251 HG3 0.10 -0.01 0.06 -0.04 1.46 1.57 2rjpA1 LYS 251 HD2 0.04 0.05 0.01 -0.04 1.69 1.75 2rjpA1 LYS 251 HD3 0.11 -0.04 0.02 -0.04 1.68 1.74 2rjpA1 LYS 251 HE2 0.13 -0.02 -0.02 -0.04 2.99 3.05 2rjpA1 LYS 251 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 2rjpA1 ALA 252 H 0.21 0.46 -0.04 -0.55 8.40 8.47 2rjpA1 ALA 252 HA 0.12 -0.00 0.49 -0.75 4.34 4.19 2rjpA1 ALA 252 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2rjpA1 PHE 253 H 0.45 0.36 -0.30 -0.55 8.34 8.29 2rjpA1 PHE 253 HA 0.22 0.00 0.42 -0.75 4.62 4.52 2rjpA1 PHE 253 HB2 0.12 0.10 0.10 -0.04 3.15 3.43 2rjpA1 PHE 253 HB3 -0.01 0.09 0.03 -0.04 3.06 3.14 2rjpA1 PHE 253 HD2 -0.06 0.13 -0.03 -0.04 7.28 7.28 2rjpA1 PHE 253 HE2 -0.11 -0.04 -0.08 -0.04 7.38 7.11 2rjpA1 PHE 253 HZ 0.22 -0.08 -0.31 -0.04 7.32 7.11 2rjpA1 LYS 254 H 0.24 0.31 -0.41 -0.55 8.42 8.01 2rjpA1 LYS 254 HA 0.09 0.14 0.75 -0.75 4.32 4.55 2rjpA1 LYS 254 HB2 0.12 0.07 0.17 -0.04 1.87 2.19 2rjpA1 LYS 254 HB3 0.07 -0.11 0.13 -0.04 1.79 1.84 2rjpA1 LYS 254 HG2 0.06 -0.01 0.02 -0.04 1.46 1.49 2rjpA1 LYS 254 HG3 0.11 0.15 0.06 -0.04 1.46 1.74 2rjpA1 LYS 254 HD2 0.05 -0.06 0.02 -0.04 1.69 1.65 2rjpA1 LYS 254 HD3 0.06 -0.05 -0.01 -0.04 1.68 1.65 2rjpA1 LYS 254 HE2 0.09 0.01 -0.07 -0.04 2.99 2.97 2rjpA1 LYS 254 HE3 0.09 0.03 0.00 -0.04 2.99 3.06 2rjpA1 HIS 255 H 0.31 0.30 -0.33 -0.55 8.41 8.15 2rjpA1 HIS 255 HA 0.09 0.10 0.47 -0.75 4.63 4.54 2rjpA1 HIS 255 HB2 0.14 0.12 0.20 -0.04 3.26 3.68 2rjpA1 HIS 255 HB3 0.29 -0.09 0.17 -0.04 3.20 3.53 2rjpA1 HIS 255 HD2 0.05 -0.01 0.06 -0.04 6.97 7.03 2rjpA1 HIS 255 HE1 0.05 0.17 -0.00 -0.04 7.75 7.93 2rjpA1 PRO 256 HA 0.00 0.11 0.33 -0.51 4.44 4.37 2rjpA1 PRO 256 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 2rjpA1 PRO 256 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 2rjpA1 PRO 256 HG2 -0.17 0.01 0.10 -0.04 2.03 1.92 2rjpA1 PRO 256 HG3 -0.10 0.08 0.12 -0.04 2.03 2.09 2rjpA1 PRO 256 HD2 -1.10 0.07 0.23 -0.04 3.68 2.83 2rjpA1 PRO 256 HD3 -0.30 0.25 0.30 -0.04 3.65 3.85 2rjpA1 SER 257 H 0.62 0.09 -0.43 -0.55 8.46 8.19 2rjpA1 SER 257 HA 0.17 0.07 0.38 -0.75 4.49 4.35 2rjpA1 SER 257 HB2 0.50 -0.02 -0.01 -0.04 3.95 4.38 2rjpA1 SER 257 HB3 0.21 0.14 0.05 -0.04 3.93 4.29 2rjpA1 ILE 258 H 0.12 0.50 -0.23 -0.55 8.25 8.10 2rjpA1 ILE 258 HA -0.30 -0.05 0.35 -0.75 4.18 3.43 2rjpA1 ILE 258 HB -0.77 -0.01 0.08 -0.04 1.89 1.14 2rjpA1 ILE 258 HG12 -0.56 0.01 0.00 -0.04 1.49 0.90 2rjpA1 ILE 258 HG13 -1.19 -0.13 -0.03 -0.04 1.21 -0.18 2rjpA1 ILE 258 HG23 -0.16 0.06 -0.09 -0.04 0.93 0.71 2rjpA1 ILE 258 HD13 -1.26 0.02 -0.03 -0.04 0.88 -0.43 2rjpA1 ARG 259 H -0.01 0.41 -0.56 -0.55 8.46 7.75 2rjpA1 ARG 259 HA -0.02 0.04 0.26 -0.75 4.34 3.87 2rjpA1 ARG 259 HB2 -0.03 0.07 -0.29 -0.04 1.90 1.60 2rjpA1 ARG 259 HB3 -0.02 -0.07 0.18 -0.04 1.80 1.85 2rjpA1 ARG 259 HG2 0.01 0.02 0.05 -0.04 1.67 1.70 2rjpA1 ARG 259 HG3 0.01 0.11 -0.06 -0.04 1.67 1.69 2rjpA1 ARG 259 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2rjpA1 ARG 259 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 2rjpA1 ASN 260 H -0.09 0.17 -0.40 -0.55 8.53 7.67 2rjpA1 ASN 260 HA -0.06 0.12 0.61 -0.75 4.76 4.68 2rjpA1 ASN 260 HB2 -0.16 -0.01 -0.20 -0.04 2.88 2.47 2rjpA1 ASN 260 HB3 -0.11 0.03 -0.19 -0.04 2.79 2.48 2rjpA1 ASN 260 HD21 -0.05 -0.11 -0.07 -0.04 7.03 6.76 2rjpA1 ASN 260 HD22 -0.12 0.38 -0.14 -0.04 7.74 7.81 2rjpA1 PRO 261 HA -0.06 0.14 0.74 -0.51 4.44 4.75 2rjpA1 PRO 261 HB2 -0.12 -0.10 0.13 -0.04 2.28 2.14 2rjpA1 PRO 261 HB3 -0.06 0.00 0.04 -0.04 2.02 1.96 2rjpA1 PRO 261 HG2 -0.06 0.17 -0.22 -0.04 2.03 1.88 2rjpA1 PRO 261 HG3 -0.04 -0.01 -0.04 -0.04 2.03 1.90 2rjpA1 PRO 261 HD2 -0.07 0.18 0.02 -0.04 3.68 3.78 2rjpA1 PRO 261 HD3 -0.05 0.09 0.07 -0.04 3.65 3.73 2rjpA1 VAL 262 H -0.06 0.37 0.11 -0.55 8.24 8.12 2rjpA1 VAL 262 HA -0.16 0.23 0.97 -0.75 4.13 4.42 2rjpA1 VAL 262 HB -0.02 0.06 0.04 -0.04 2.12 2.16 2rjpA1 VAL 262 HG13 -0.24 -0.03 -0.27 -0.04 0.97 0.39 2rjpA1 VAL 262 HG23 -0.23 0.03 -0.35 -0.04 0.95 0.35 2rjpA1 SER 263 H -0.23 0.87 0.27 -0.55 8.46 8.82 2rjpA1 SER 263 HA 0.02 0.15 0.93 -0.75 4.49 4.83 2rjpA1 SER 263 HB2 -0.02 0.03 0.18 -0.04 3.95 4.10 2rjpA1 SER 263 HB3 0.16 -0.02 -0.04 -0.04 3.93 3.99 2rjpA1 LEU 264 H 0.05 0.26 0.10 -0.55 8.37 8.23 2rjpA1 LEU 264 HA 0.01 0.10 0.75 -0.75 4.35 4.45 2rjpA1 LEU 264 HB2 -0.12 0.04 -0.02 -0.04 1.64 1.50 2rjpA1 LEU 264 HB3 0.07 -0.04 0.17 -0.04 1.64 1.81 2rjpA1 LEU 264 HG 0.06 -0.01 -0.25 -0.04 1.64 1.40 2rjpA1 LEU 264 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.77 2rjpA1 LEU 264 HD23 0.13 -0.01 -0.22 -0.04 0.89 0.75 2rjpA1 VAL 265 H 0.08 0.67 0.23 -0.55 8.24 8.68 2rjpA1 VAL 265 HA 0.08 0.14 0.90 -0.75 4.13 4.50 2rjpA1 VAL 265 HB 0.14 0.03 -0.12 -0.04 2.12 2.14 2rjpA1 VAL 265 HG13 0.05 -0.02 -0.26 -0.04 0.97 0.71 2rjpA1 VAL 265 HG23 0.14 -0.00 -0.24 -0.04 0.95 0.81 2rjpA1 VAL 266 H 0.05 0.22 0.12 -0.55 8.24 8.08 2rjpA1 VAL 266 HA 0.04 0.16 0.84 -0.75 4.13 4.42 2rjpA1 VAL 266 HB 0.02 0.01 0.11 -0.04 2.12 2.22 2rjpA1 VAL 266 HG13 0.02 0.00 -0.19 -0.04 0.97 0.76 2rjpA1 VAL 266 HG23 0.05 0.01 -0.10 -0.04 0.95 0.86 2rjpA1 THR 267 H 0.03 0.45 0.38 -0.55 8.28 8.60 2rjpA1 THR 267 HA 0.01 0.12 0.97 -0.75 4.39 4.73 2rjpA1 THR 267 HB 0.04 0.08 0.05 -0.04 4.32 4.44 2rjpA1 THR 267 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.07 2rjpA1 ARG 268 H 0.00 0.39 0.32 -0.55 8.46 8.62 2rjpA1 ARG 268 HA 0.00 0.14 0.75 -0.75 4.34 4.48 2rjpA1 ARG 268 HB2 -0.07 -0.04 0.05 -0.04 1.90 1.79 2rjpA1 ARG 268 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.73 2rjpA1 ARG 268 HG2 0.03 0.05 0.00 -0.04 1.67 1.71 2rjpA1 ARG 268 HG3 0.05 -0.05 -0.59 -0.04 1.67 1.04 2rjpA1 ARG 268 HD2 0.10 0.05 -0.02 -0.04 3.22 3.30 2rjpA1 ARG 268 HD3 0.17 0.01 -0.13 -0.04 3.22 3.23 2rjpA1 LEU 269 H 0.01 0.26 0.14 -0.55 8.37 8.23 2rjpA1 LEU 269 HA 0.03 0.30 1.00 -0.75 4.35 4.92 2rjpA1 LEU 269 HB2 0.01 0.00 -0.13 -0.04 1.64 1.49 2rjpA1 LEU 269 HB3 0.01 -0.03 0.08 -0.04 1.64 1.67 2rjpA1 LEU 269 HG 0.03 0.11 -0.04 -0.04 1.64 1.70 2rjpA1 LEU 269 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2rjpA1 LEU 269 HD23 0.02 -0.03 -0.28 -0.04 0.89 0.56 2rjpA1 VAL 270 H 0.08 0.78 0.37 -0.55 8.24 8.91 2rjpA1 VAL 270 HA 0.07 0.16 1.00 -0.75 4.13 4.61 2rjpA1 VAL 270 HB 0.21 -0.05 0.07 -0.04 2.12 2.31 2rjpA1 VAL 270 HG13 0.21 0.00 -0.15 -0.04 0.97 0.99 2rjpA1 VAL 270 HG23 0.06 0.02 -0.20 -0.04 0.95 0.79 2rjpA1 ILE 271 H 0.06 0.24 0.18 -0.55 8.25 8.18 2rjpA1 ILE 271 HA 0.05 0.16 0.99 -0.75 4.18 4.62 2rjpA1 ILE 271 HB 0.04 0.01 0.11 -0.04 1.89 2.01 2rjpA1 ILE 271 HG12 0.03 -0.02 -0.13 -0.04 1.49 1.33 2rjpA1 ILE 271 HG13 0.04 -0.03 -0.30 -0.04 1.21 0.88 2rjpA1 ILE 271 HG23 0.03 -0.00 -0.16 -0.04 0.93 0.75 2rjpA1 ILE 271 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 2rjpA1 LEU 272 H 0.01 0.50 0.15 -0.55 8.37 8.49 2rjpA1 LEU 272 HA 0.04 0.29 0.64 -0.75 4.35 4.57 2rjpA1 LEU 272 HB2 -0.06 -0.26 0.04 -0.04 1.64 1.32 2rjpA1 LEU 272 HB3 -0.05 0.09 -0.79 -0.04 1.64 0.85 2rjpA1 LEU 272 HG -0.01 0.12 -0.12 -0.04 1.64 1.59 2rjpA1 LEU 272 HD13 -0.40 -0.04 -0.13 -0.04 0.93 0.32 2rjpA1 LEU 272 HD23 0.14 0.04 -0.24 -0.04 0.89 0.79 2rjpA1 GLU 277 HA 0.00 -0.12 0.25 -0.75 4.29 3.67 2rjpA1 GLU 277 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 2rjpA1 GLU 277 HB3 0.09 0.00 0.12 -0.04 1.99 2.16 2rjpA1 GLU 277 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.32 2rjpA1 GLU 277 HG3 0.11 0.04 -0.19 -0.04 2.34 2.27 2rjpA1 GLY 278 H -0.12 0.06 -0.01 -0.55 8.43 7.81 2rjpA1 GLY 278 HA2 -0.18 0.18 0.67 -0.51 4.01 4.17 2rjpA1 GLY 278 HA3 -0.83 0.01 0.25 -0.51 4.01 2.93 2rjpA1 PRO 279 HA -0.15 0.09 0.23 -0.51 4.44 4.10 2rjpA1 PRO 279 HB2 -0.16 -0.02 -0.19 -0.04 2.28 1.87 2rjpA1 PRO 279 HB3 0.00 0.03 -0.15 -0.04 2.02 1.87 2rjpA1 PRO 279 HG2 -0.39 0.02 -0.01 -0.04 2.03 1.61 2rjpA1 PRO 279 HG3 -0.73 0.09 0.03 -0.04 2.03 1.38 2rjpA1 PRO 279 HD2 -0.71 0.03 0.06 -0.04 3.68 3.01 2rjpA1 PRO 279 HD3 -2.27 0.18 0.13 -0.04 3.65 1.65 2rjpA1 GLN 280 H -0.03 0.13 0.09 -0.55 8.47 8.12 2rjpA1 GLN 280 HA -0.05 0.09 0.64 -0.75 4.36 4.28 2rjpA1 GLN 280 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 2rjpA1 GLN 280 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 2rjpA1 GLN 280 HG2 -0.02 0.04 0.01 -0.04 2.40 2.39 2rjpA1 GLN 280 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.33 2rjpA1 GLN 280 HE21 -0.01 -0.02 -0.10 -0.04 6.97 6.79 2rjpA1 GLN 280 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 2rjpA1 VAL 281 H -0.06 0.22 0.10 -0.55 8.24 7.96 2rjpA1 VAL 281 HA -0.05 0.16 0.92 -0.75 4.13 4.41 2rjpA1 VAL 281 HB -0.07 -0.04 0.12 -0.04 2.12 2.09 2rjpA1 VAL 281 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.69 2rjpA1 VAL 281 HG23 -0.12 0.03 -0.24 -0.04 0.95 0.58 2rjpA1 GLY 282 H -0.03 0.19 0.03 -0.55 8.43 8.08 2rjpA1 GLY 282 HA2 -0.03 0.21 0.76 -0.51 4.01 4.45 2rjpA1 GLY 282 HA3 -0.02 -0.00 0.24 -0.51 4.01 3.72 2rjpA1 PRO 283 HA -0.03 0.26 0.42 -0.51 4.44 4.58 2rjpA1 PRO 283 HB2 -0.02 0.01 0.00 -0.04 2.28 2.24 2rjpA1 PRO 283 HB3 -0.02 0.12 0.10 -0.04 2.02 2.17 2rjpA1 PRO 283 HG2 -0.01 0.05 0.07 -0.04 2.03 2.09 2rjpA1 PRO 283 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 2rjpA1 PRO 283 HD2 -0.01 0.04 0.18 -0.04 3.68 3.84 2rjpA1 PRO 283 HD3 -0.02 0.13 0.21 -0.04 3.65 3.93 2rjpA1 SER 284 H -0.01 0.06 -0.12 -0.55 8.46 7.84 2rjpA1 SER 284 HA -0.01 0.33 0.61 -0.75 4.49 4.66 2rjpA1 SER 284 HB2 -0.01 0.11 0.08 -0.04 3.95 4.09 2rjpA1 SER 284 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 2rjpA1 ALA 285 H -0.01 0.69 0.32 -0.55 8.40 8.85 2rjpA1 ALA 285 HA -0.02 0.11 0.39 -0.75 4.34 4.06 2rjpA1 ALA 285 HB3 -0.01 0.00 -0.13 -0.04 1.41 1.23 2rjpA1 ALA 286 H -0.00 0.14 -0.04 -0.55 8.40 7.95 2rjpA1 ALA 286 HA 0.00 0.12 0.40 -0.75 4.34 4.11 2rjpA1 ALA 286 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 2rjpA1 GLN 287 H 0.00 0.04 -0.45 -0.55 8.47 7.51 2rjpA1 GLN 287 HA 0.01 0.11 0.39 -0.75 4.36 4.12 2rjpA1 GLN 287 HB2 0.00 -0.07 0.03 -0.04 2.15 2.07 2rjpA1 GLN 287 HB3 -0.00 0.08 -0.02 -0.04 2.02 2.04 2rjpA1 GLN 287 HG2 0.01 0.02 -0.03 -0.04 2.40 2.35 2rjpA1 GLN 287 HG3 0.01 0.01 -0.02 -0.04 2.39 2.35 2rjpA1 GLN 287 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 2rjpA1 GLN 287 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 2rjpA1 THR 288 H -0.00 0.54 -0.07 -0.55 8.28 8.20 2rjpA1 THR 288 HA 0.01 0.19 0.44 -0.75 4.39 4.28 2rjpA1 THR 288 HB -0.02 0.04 0.05 -0.04 4.32 4.34 2rjpA1 THR 288 HG23 -0.05 0.02 -0.01 -0.04 1.22 1.13 2rjpA1 LEU 289 H 0.02 0.44 -0.37 -0.55 8.37 7.92 2rjpA1 LEU 289 HA 0.12 0.02 0.32 -0.75 4.35 4.07 2rjpA1 LEU 289 HB2 0.03 -0.01 -0.01 -0.04 1.64 1.62 2rjpA1 LEU 289 HB3 0.03 0.09 0.06 -0.04 1.64 1.78 2rjpA1 LEU 289 HG 0.06 0.03 -0.35 -0.04 1.64 1.35 2rjpA1 LEU 289 HD13 0.11 0.02 -0.17 -0.04 0.93 0.86 2rjpA1 LEU 289 HD23 0.02 -0.04 -0.19 -0.04 0.89 0.64 2rjpA1 ARG 290 H 0.04 0.38 -0.14 -0.55 8.46 8.19 2rjpA1 ARG 290 HA 0.05 0.07 0.39 -0.75 4.34 4.09 2rjpA1 ARG 290 HB2 0.03 0.08 0.17 -0.04 1.90 2.14 2rjpA1 ARG 290 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.76 2rjpA1 ARG 290 HG2 0.02 0.03 0.07 -0.04 1.67 1.75 2rjpA1 ARG 290 HG3 0.02 -0.05 0.02 -0.04 1.67 1.61 2rjpA1 ARG 290 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2rjpA1 ARG 290 HD3 0.03 0.03 0.03 -0.04 3.22 3.26 2rjpA1 SER 291 H 0.07 0.43 -0.29 -0.55 8.46 8.12 2rjpA1 SER 291 HA 0.08 0.05 0.43 -0.75 4.49 4.30 2rjpA1 SER 291 HB2 0.04 0.05 0.13 -0.04 3.95 4.13 2rjpA1 SER 291 HB3 0.06 0.19 0.19 -0.04 3.93 4.33 2rjpA1 PHE 292 H 0.22 0.62 -0.02 -0.55 8.34 8.61 2rjpA1 PHE 292 HA 0.14 -0.05 0.43 -0.75 4.62 4.39 2rjpA1 PHE 292 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.13 2rjpA1 PHE 292 HB3 0.03 0.13 0.12 -0.04 3.06 3.29 2rjpA1 PHE 292 HD2 0.04 -0.00 -0.08 -0.04 7.28 7.20 2rjpA1 PHE 292 HE2 0.18 0.09 -0.20 -0.04 7.38 7.41 2rjpA1 PHE 292 HZ 0.06 0.03 -0.36 -0.04 7.32 7.00 2rjpA1 CYS 293 H 0.12 0.56 -0.25 -0.55 8.50 8.38 2rjpA1 CYS 293 HA -0.18 0.04 0.28 -0.75 4.58 3.96 2rjpA1 CYS 293 HB2 0.06 0.11 0.05 -0.04 2.97 3.15 2rjpA1 CYS 293 HB3 0.02 0.03 -0.04 -0.04 2.97 2.95 2rjpA1 ALA 294 H 0.06 0.35 -0.23 -0.55 8.40 8.03 2rjpA1 ALA 294 HA 0.00 0.12 0.63 -0.75 4.34 4.35 2rjpA1 ALA 294 HB3 0.05 -0.00 0.09 -0.04 1.41 1.50 2rjpA1 TRP 295 H 0.21 0.29 -0.26 -0.55 7.97 7.66 2rjpA1 TRP 295 HA -0.02 0.08 0.57 -0.75 4.62 4.49 2rjpA1 TRP 295 HB2 0.02 -0.01 0.02 -0.04 3.23 3.21 2rjpA1 TRP 295 HB3 -0.02 0.02 0.20 -0.04 3.23 3.39 2rjpA1 TRP 295 HD1 0.02 0.02 -0.08 -0.04 7.22 7.14 2rjpA1 TRP 295 HE1 0.03 0.22 0.09 -0.04 10.20 10.49 2rjpA1 TRP 295 HE3 -0.08 0.04 -0.01 -0.04 7.59 7.50 2rjpA1 TRP 295 HZ2 0.04 0.06 -0.08 -0.04 7.44 7.42 2rjpA1 TRP 295 HZ3 0.21 -0.01 -0.08 -0.04 7.13 7.21 2rjpA1 TRP 295 HH2 0.06 -0.02 -0.10 -0.04 7.19 7.09 2rjpA1 GLN 296 H 0.06 0.69 0.11 -0.55 8.47 8.78 2rjpA1 GLN 296 HA -0.53 -0.04 0.36 -0.75 4.36 3.40 2rjpA1 GLN 296 HB2 -0.56 -0.10 0.04 -0.04 2.15 1.49 2rjpA1 GLN 296 HB3 -0.42 0.16 0.09 -0.04 2.02 1.81 2rjpA1 GLN 296 HG2 0.21 -0.06 -0.22 -0.04 2.40 2.29 2rjpA1 GLN 296 HG3 -0.08 -0.07 -0.10 -0.04 2.39 2.10 2rjpA1 GLN 296 HE21 -0.03 0.66 0.05 -0.04 6.97 7.60 2rjpA1 GLN 296 HE22 0.13 -0.15 -0.22 -0.04 7.69 7.41 2rjpA1 ARG 297 H -0.12 0.20 -0.74 -0.55 8.46 7.26 2rjpA1 ARG 297 HA -0.10 0.07 0.26 -0.75 4.34 3.81 2rjpA1 ARG 297 HB2 -0.06 0.18 0.10 -0.04 1.90 2.07 2rjpA1 ARG 297 HB3 -0.07 0.06 -0.05 -0.04 1.80 1.70 2rjpA1 ARG 297 HG2 -0.08 -0.06 -0.02 -0.04 1.67 1.47 2rjpA1 ARG 297 HG3 -0.08 0.09 -0.03 -0.04 1.67 1.61 2rjpA1 ARG 297 HD2 -0.03 0.05 0.05 -0.04 3.22 3.24 2rjpA1 ARG 297 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.15 2rjpA1 GLY 298 H -0.27 0.65 -0.32 -0.55 8.43 7.93 2rjpA1 GLY 298 HA2 -0.13 0.02 0.49 -0.51 4.01 3.88 2rjpA1 GLY 298 HA3 -0.23 -0.01 0.30 -0.51 4.01 3.56 2rjpA1 LEU 299 H -0.27 0.45 -0.16 -0.55 8.37 7.84 2rjpA1 LEU 299 HA -0.12 0.07 0.62 -0.75 4.35 4.16 2rjpA1 LEU 299 HB2 -0.14 0.14 0.08 -0.04 1.64 1.67 2rjpA1 LEU 299 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.61 2rjpA1 LEU 299 HG -0.63 -0.02 -0.09 -0.04 1.64 0.86 2rjpA1 LEU 299 HD13 -0.70 -0.03 -0.06 -0.04 0.93 0.10 2rjpA1 LEU 299 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 2rjpA1 ASN 300 H -0.12 0.17 -0.43 -0.55 8.53 7.60 2rjpA1 ASN 300 HA -0.47 0.09 0.48 -0.75 4.76 4.12 2rjpA1 ASN 300 HB2 -0.36 0.05 0.06 -0.04 2.88 2.58 2rjpA1 ASN 300 HB3 -0.31 0.01 -0.02 -0.04 2.79 2.43 2rjpA1 ASN 300 HD21 -0.92 0.18 0.08 -0.04 7.03 6.32 2rjpA1 ASN 300 HD22 -0.50 0.05 0.02 -0.04 7.74 7.28 2rjpA1 THR 301 H -0.21 0.21 0.14 -0.55 8.28 7.88 2rjpA1 THR 301 HA -0.04 0.21 0.75 -0.75 4.39 4.55 2rjpA1 THR 301 HB 0.00 -0.09 0.06 -0.04 4.32 4.24 2rjpA1 THR 301 HG23 -0.02 0.02 -0.32 -0.04 1.22 0.86 2rjpA1 PRO 302 HA -0.02 0.08 0.43 -0.51 4.44 4.42 2rjpA1 PRO 302 HB2 -0.03 -0.09 0.16 -0.04 2.28 2.27 2rjpA1 PRO 302 HB3 -0.03 0.01 0.09 -0.04 2.02 2.06 2rjpA1 PRO 302 HG2 -0.02 0.00 0.10 -0.04 2.03 2.07 2rjpA1 PRO 302 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 2rjpA1 PRO 302 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 2rjpA1 PRO 302 HD3 -0.03 0.22 0.15 -0.04 3.65 3.95 2rjpA1 GLU 303 H -0.05 0.04 -0.03 -0.55 8.60 8.02 2rjpA1 GLU 303 HA -0.17 0.27 0.82 -0.75 4.29 4.45 2rjpA1 GLU 303 HB2 -0.06 -0.00 0.10 -0.04 2.09 2.08 2rjpA1 GLU 303 HB3 -0.10 -0.21 0.09 -0.04 1.99 1.73 2rjpA1 GLU 303 HG2 -0.07 0.03 0.04 -0.04 2.34 2.30 2rjpA1 GLU 303 HG3 -0.06 0.04 -0.14 -0.04 2.34 2.14 2rjpA1 ASP 304 H -0.27 0.16 0.16 -0.55 8.40 7.90 2rjpA1 ASP 304 HA -0.54 0.23 0.60 -0.75 4.63 4.16 2rjpA1 ASP 304 HB2 -0.42 0.02 0.09 -0.04 2.71 2.36 2rjpA1 ASP 304 HB3 -0.16 -0.04 0.02 -0.04 2.70 2.48 2rjpA1 SER 305 H -0.11 -0.06 -0.23 -0.55 8.46 7.51 2rjpA1 SER 305 HA -0.04 0.15 0.56 -0.75 4.49 4.40 2rjpA1 SER 305 HB2 -0.04 0.01 0.06 -0.04 3.95 3.93 2rjpA1 SER 305 HB3 -0.05 -0.08 0.04 -0.04 3.93 3.79 2rjpA1 ASP 306 H -0.05 0.10 -0.32 -0.55 8.40 7.59 2rjpA1 ASP 306 HA -0.01 0.11 0.37 -0.75 4.63 4.36 2rjpA1 ASP 306 HB2 -0.01 -0.07 0.07 -0.04 2.71 2.65 2rjpA1 ASP 306 HB3 0.02 0.09 0.10 -0.04 2.70 2.86 2rjpA1 PRO 307 HA 0.02 0.10 0.32 -0.51 4.44 4.38 2rjpA1 PRO 307 HB2 0.01 0.04 0.02 -0.04 2.28 2.32 2rjpA1 PRO 307 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 2rjpA1 PRO 307 HG2 0.01 0.00 0.03 -0.04 2.03 2.03 2rjpA1 PRO 307 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2rjpA1 PRO 307 HD2 0.00 -0.01 0.23 -0.04 3.68 3.86 2rjpA1 PRO 307 HD3 -0.00 0.26 0.26 -0.04 3.65 4.13 2rjpA1 ASP 308 H 0.04 -0.07 -0.80 -0.55 8.40 7.02 2rjpA1 ASP 308 HA 0.06 0.19 0.75 -0.75 4.63 4.88 2rjpA1 ASP 308 HB2 0.03 -0.10 -0.04 -0.04 2.71 2.56 2rjpA1 ASP 308 HB3 0.04 0.10 -0.00 -0.04 2.70 2.79 2rjpA1 HIS 309 H 0.11 0.63 -0.01 -0.55 8.41 8.60 2rjpA1 HIS 309 HA -0.16 -0.02 0.55 -0.75 4.63 4.24 2rjpA1 HIS 309 HB2 -0.08 0.07 0.17 -0.04 3.26 3.38 2rjpA1 HIS 309 HB3 -0.05 0.02 0.06 -0.04 3.20 3.19 2rjpA1 HIS 309 HD2 -0.07 -0.04 -0.32 -0.04 6.97 6.49 2rjpA1 HIS 309 HE1 -0.16 0.01 -0.01 -0.04 7.75 7.55 2rjpA1 PHE 310 H -1.11 0.18 0.18 -0.55 8.34 7.04 2rjpA1 PHE 310 HA -0.04 0.13 0.72 -0.75 4.62 4.67 2rjpA1 PHE 310 HB2 -0.05 0.02 -0.06 -0.04 3.15 3.02 2rjpA1 PHE 310 HB3 -0.06 0.02 -0.26 -0.04 3.06 2.72 2rjpA1 PHE 310 HD2 -0.11 0.08 -0.27 -0.04 7.28 6.94 2rjpA1 PHE 310 HE2 -0.15 0.09 -0.33 -0.04 7.38 6.94 2rjpA1 PHE 310 HZ -0.22 0.21 -0.13 -0.04 7.32 7.14 2rjpA1 ASP 311 H 0.13 0.57 0.32 -0.55 8.40 8.88 2rjpA1 ASP 311 HA -0.01 0.12 0.70 -0.75 4.63 4.69 2rjpA1 ASP 311 HB2 0.06 -0.09 0.14 -0.04 2.71 2.78 2rjpA1 ASP 311 HB3 0.01 0.04 0.13 -0.04 2.70 2.84 2rjpA1 THR 312 H 0.22 0.27 0.10 -0.55 8.28 8.31 2rjpA1 THR 312 HA 0.08 0.25 0.66 -0.75 4.39 4.63 2rjpA1 THR 312 HB 0.02 -0.03 -0.40 -0.04 4.32 3.87 2rjpA1 THR 312 HG23 0.05 -0.04 -0.34 -0.04 1.22 0.85 2rjpA1 ALA 313 H 0.10 0.54 0.21 -0.55 8.40 8.70 2rjpA1 ALA 313 HA 0.01 0.17 1.06 -0.75 4.34 4.83 2rjpA1 ALA 313 HB3 -0.01 0.01 0.01 -0.04 1.41 1.39 2rjpA1 ILE 314 H 0.15 0.66 0.31 -0.55 8.25 8.82 2rjpA1 ILE 314 HA 0.06 0.36 1.06 -0.75 4.18 4.90 2rjpA1 ILE 314 HB 0.01 0.00 -0.19 -0.04 1.89 1.68 2rjpA1 ILE 314 HG12 -0.69 -0.00 -0.26 -0.04 1.49 0.50 2rjpA1 ILE 314 HG13 -0.22 0.03 -0.13 -0.04 1.21 0.85 2rjpA1 ILE 314 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.93 2rjpA1 ILE 314 HD13 -0.12 -0.02 -0.14 -0.04 0.88 0.56 2rjpA1 LEU 315 H -0.59 0.58 0.39 -0.55 8.37 8.21 2rjpA1 LEU 315 HA -0.35 0.24 1.05 -0.75 4.35 4.54 2rjpA1 LEU 315 HB2 -2.05 0.01 0.06 -0.04 1.64 -0.37 2rjpA1 LEU 315 HB3 -1.11 -0.02 0.19 -0.04 1.64 0.66 2rjpA1 LEU 315 HG -0.33 -0.03 -0.42 -0.04 1.64 0.81 2rjpA1 LEU 315 HD13 -0.24 0.01 -0.14 -0.04 0.93 0.53 2rjpA1 LEU 315 HD23 -0.33 -0.03 -0.12 -0.04 0.89 0.37 2rjpA1 PHE 316 H 0.03 0.74 0.45 -0.55 8.34 9.01 2rjpA1 PHE 316 HA -0.09 0.29 1.04 -0.75 4.62 5.10 2rjpA1 PHE 316 HB2 -0.04 -0.02 0.19 -0.04 3.15 3.24 2rjpA1 PHE 316 HB3 -0.02 -0.04 0.01 -0.04 3.06 2.96 2rjpA1 PHE 316 HD2 -0.03 0.04 -0.09 -0.04 7.28 7.16 2rjpA1 PHE 316 HE2 -0.02 0.01 -0.15 -0.04 7.38 7.19 2rjpA1 PHE 316 HZ -0.00 0.01 -0.15 -0.04 7.32 7.14 2rjpA1 THR 317 H 0.02 0.71 0.39 -0.55 8.28 8.84 2rjpA1 THR 317 HA -0.01 -0.03 0.98 -0.75 4.39 4.57 2rjpA1 THR 317 HB -0.10 0.05 -0.19 -0.04 4.32 4.04 2rjpA1 THR 317 HG23 -0.08 0.08 -0.11 -0.04 1.22 1.08 2rjpA1 ARG 318 H -0.04 -0.03 0.10 -0.55 8.46 7.94 2rjpA1 ARG 318 HA -0.13 0.33 0.89 -0.75 4.34 4.68 2rjpA1 ARG 318 HB2 -0.08 -0.12 -0.10 -0.04 1.90 1.55 2rjpA1 ARG 318 HB3 -0.21 0.10 0.09 -0.04 1.80 1.75 2rjpA1 ARG 318 HG2 -0.05 -0.21 -0.12 -0.04 1.67 1.25 2rjpA1 ARG 318 HG3 -0.23 0.08 0.00 -0.04 1.67 1.48 2rjpA1 ARG 318 HD2 -0.21 0.11 0.08 -0.04 3.22 3.15 2rjpA1 ARG 318 HD3 -0.25 -0.09 -0.03 -0.04 3.22 2.82 2rjpA1 GLN 319 H -0.06 -0.15 -0.15 -0.55 8.47 7.57 2rjpA1 GLN 319 HA -0.05 0.04 0.39 -0.75 4.36 3.99 2rjpA1 GLN 319 HB2 -0.05 -0.03 -0.04 -0.04 2.15 1.99 2rjpA1 GLN 319 HB3 -0.06 -0.09 -0.06 -0.04 2.02 1.77 2rjpA1 GLN 319 HG2 -0.05 0.04 -0.38 -0.04 2.40 1.97 2rjpA1 GLN 319 HG3 -0.05 0.04 -0.86 -0.04 2.39 1.48 2rjpA1 GLN 319 HE21 -0.03 -0.06 -0.13 -0.04 6.97 6.71 2rjpA1 GLN 319 HE22 -0.04 0.43 -0.36 -0.04 7.69 7.68 2rjpA1 ASP 320 H -0.05 0.09 0.08 -0.55 8.40 7.97 2rjpA1 ASP 320 HA -0.06 0.15 0.58 -0.75 4.63 4.55 2rjpA1 ASP 320 HB2 -0.05 0.02 0.12 -0.04 2.71 2.76 2rjpA1 ASP 320 HB3 -0.04 -0.09 0.17 -0.04 2.70 2.70 2rjpA1 LEU 321 H -0.05 0.25 0.14 -0.55 8.37 8.17 2rjpA1 LEU 321 HA -0.04 0.09 0.42 -0.75 4.35 4.07 2rjpA1 LEU 321 HB2 -0.04 0.07 -0.08 -0.04 1.64 1.54 2rjpA1 LEU 321 HB3 -0.04 -0.13 -0.20 -0.04 1.64 1.24 2rjpA1 LEU 321 HG -0.06 0.15 -0.12 -0.04 1.64 1.57 2rjpA1 LEU 321 HD13 -0.06 -0.03 -0.29 -0.04 0.93 0.51 2rjpA1 LEU 321 HD23 -0.05 -0.02 -0.21 -0.04 0.89 0.57 2rjpA1 CYS 322 H -0.02 0.47 0.33 -0.55 8.50 8.73 2rjpA1 CYS 322 HA -0.02 0.07 1.01 -0.75 4.58 4.89 2rjpA1 CYS 322 HB2 -0.02 0.11 -0.15 -0.04 2.97 2.87 2rjpA1 CYS 322 HB3 -0.02 -0.06 -0.01 -0.04 2.97 2.84 2rjpA1 GLY 323 H -0.01 0.26 0.28 -0.55 8.43 8.41 2rjpA1 GLY 323 HA2 -0.01 -0.00 0.60 -0.51 4.01 4.09 2rjpA1 GLY 323 HA3 -0.00 -0.05 0.46 -0.51 4.01 3.91 2rjpA1 VAL 324 H -0.00 0.11 0.19 -0.55 8.24 7.98 2rjpA1 VAL 324 HA -0.00 0.16 0.44 -0.75 4.13 3.97 2rjpA1 VAL 324 HB 0.00 -0.01 0.09 -0.04 2.12 2.17 2rjpA1 VAL 324 HG13 -0.00 0.02 0.04 -0.04 0.97 0.99 2rjpA1 VAL 324 HG23 -0.00 -0.01 0.07 -0.04 0.95 0.97 2rjpA1 SER 325 H -0.00 -0.11 -0.05 -0.55 8.46 7.75 2rjpA1 SER 325 HA -0.00 0.26 0.92 -0.75 4.49 4.91 2rjpA1 SER 325 HB2 0.00 -0.09 0.13 -0.04 3.95 3.95 2rjpA1 SER 325 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.90 2rjpA1 THR 326 H -0.00 -0.03 0.11 -0.55 8.28 7.81 2rjpA1 THR 326 HA -0.01 0.31 0.89 -0.75 4.39 4.84 2rjpA1 THR 326 HB -0.01 0.12 -0.05 -0.04 4.32 4.35 2rjpA1 THR 326 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 2rjpA1 CYS 327 H -0.01 0.21 0.16 -0.55 8.50 8.31 2rjpA1 CYS 327 HA -0.02 0.10 0.93 -0.75 4.58 4.85 2rjpA1 CYS 327 HB2 -0.02 -0.04 0.10 -0.04 2.97 2.98 2rjpA1 CYS 327 HB3 -0.02 0.12 0.10 -0.04 2.97 3.12 2rjpA1 ASP 328 H -0.02 -0.05 -0.09 -0.55 8.40 7.70 2rjpA1 ASP 328 HA -0.03 0.17 0.46 -0.75 4.63 4.48 2rjpA1 ASP 328 HB2 -0.02 -0.07 0.02 -0.04 2.71 2.59 2rjpA1 ASP 328 HB3 -0.02 0.06 0.08 -0.04 2.70 2.77 2rjpA1 THR 329 H -0.02 -0.10 -0.41 -0.55 8.28 7.20 2rjpA1 THR 329 HA -0.02 -0.01 0.48 -0.75 4.39 4.08 2rjpA1 THR 329 HB -0.02 0.12 -0.06 -0.04 4.32 4.32 2rjpA1 THR 329 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.99 2rjpA1 LEU 330 H -0.03 0.06 0.25 -0.55 8.37 8.11 2rjpA1 LEU 330 HA -0.04 0.27 0.99 -0.75 4.35 4.81 2rjpA1 LEU 330 HB2 -0.05 -0.03 0.13 -0.04 1.64 1.65 2rjpA1 LEU 330 HB3 -0.04 -0.03 0.17 -0.04 1.64 1.70 2rjpA1 LEU 330 HG -0.05 0.26 -0.12 -0.04 1.64 1.69 2rjpA1 LEU 330 HD13 -0.05 -0.03 0.03 -0.04 0.93 0.83 2rjpA1 LEU 330 HD23 -0.06 0.03 0.05 -0.04 0.89 0.87 2rjpA1 GLY 331 H -0.01 0.14 0.16 -0.55 8.43 8.17 2rjpA1 GLY 331 HA2 -0.03 0.02 0.31 -0.51 4.01 3.79 2rjpA1 GLY 331 HA3 0.00 0.17 0.50 -0.51 4.01 4.17 2rjpA1 MET 332 H 0.00 0.52 0.31 -0.55 8.47 8.76 2rjpA1 MET 332 HA 0.02 0.12 0.78 -0.75 4.52 4.69 2rjpA1 MET 332 HB2 -0.00 -0.06 -0.41 -0.04 2.15 1.63 2rjpA1 MET 332 HB3 0.00 -0.00 -0.09 -0.04 2.03 1.90 2rjpA1 MET 332 HG2 -0.01 0.05 -0.14 -0.04 2.63 2.49 2rjpA1 MET 332 HG3 -0.02 0.05 0.06 -0.04 2.56 2.61 2rjpA1 MET 332 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2rjpA1 ALA 333 H -0.04 0.27 0.19 -0.55 8.40 8.27 2rjpA1 ALA 333 HA 0.03 0.09 0.53 -0.75 4.34 4.24 2rjpA1 ALA 333 HB3 0.08 0.04 0.13 -0.04 1.41 1.62 2rjpA1 ASP 334 H 0.00 0.22 0.16 -0.55 8.40 8.24 2rjpA1 ASP 334 HA -0.06 0.04 0.78 -0.75 4.63 4.63 2rjpA1 ASP 334 HB2 -0.00 0.12 0.11 -0.04 2.71 2.89 2rjpA1 ASP 334 HB3 -0.02 0.05 0.02 -0.04 2.70 2.72 2rjpA1 VAL 335 H -0.06 0.07 0.11 -0.55 8.24 7.82 2rjpA1 VAL 335 HA -0.02 0.25 0.25 -0.75 4.13 3.85 2rjpA1 VAL 335 HB -0.05 -0.09 0.13 -0.04 2.12 2.08 2rjpA1 VAL 335 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 2rjpA1 VAL 335 HG23 -0.05 -0.02 0.02 -0.04 0.95 0.85 2rjpA1 GLY 336 H -0.16 0.33 0.29 -0.55 8.43 8.35 2rjpA1 GLY 336 HA2 -0.63 0.06 0.34 -0.51 4.01 3.27 2rjpA1 GLY 336 HA3 -0.22 0.04 0.44 -0.51 4.01 3.76 2rjpA1 THR 337 H -0.08 0.48 0.32 -0.55 8.28 8.45 2rjpA1 THR 337 HA 0.07 0.18 0.89 -0.75 4.39 4.78 2rjpA1 THR 337 HB 0.02 -0.13 -0.25 -0.04 4.32 3.91 2rjpA1 THR 337 HG23 -0.00 -0.00 -0.54 -0.04 1.22 0.64 2rjpA1 VAL 338 H 0.08 0.22 0.13 -0.55 8.24 8.12 2rjpA1 VAL 338 HA -0.10 0.05 0.10 -0.75 4.13 3.42 2rjpA1 VAL 338 HB -0.48 0.04 0.01 -0.04 2.12 1.64 2rjpA1 VAL 338 HG13 0.07 -0.00 -0.05 -0.04 0.97 0.95 2rjpA1 VAL 338 HG23 -0.41 0.00 -0.07 -0.04 0.95 0.44 2rjpA1 CYS 339 H 0.08 0.08 -0.20 -0.55 8.50 7.91 2rjpA1 CYS 339 HA -0.07 0.28 0.92 -0.75 4.58 4.95 2rjpA1 CYS 339 HB2 -0.02 0.14 0.07 -0.04 2.97 3.11 2rjpA1 CYS 339 HB3 -0.39 -0.06 0.18 -0.04 2.97 2.66 2rjpA1 ASP 340 H 0.04 0.54 -0.15 -0.55 8.40 8.28 2rjpA1 ASP 340 HA 0.04 0.20 0.95 -0.75 4.63 5.07 2rjpA1 ASP 340 HB2 0.07 0.03 0.09 -0.04 2.71 2.87 2rjpA1 ASP 340 HB3 0.04 -0.01 0.25 -0.04 2.70 2.94 2rjpA1 PRO 341 HA -0.07 0.18 0.33 -0.51 4.44 4.37 2rjpA1 PRO 341 HB2 -0.06 -0.02 -0.01 -0.04 2.28 2.15 2rjpA1 PRO 341 HB3 -0.16 0.09 0.10 -0.04 2.02 2.01 2rjpA1 PRO 341 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 2rjpA1 PRO 341 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 2rjpA1 PRO 341 HD2 0.01 0.01 0.20 -0.04 3.68 3.86 2rjpA1 PRO 341 HD3 0.03 0.52 0.08 -0.04 3.65 4.23 2rjpA1 ALA 342 H -0.01 -0.01 -0.57 -0.55 8.40 7.26 2rjpA1 ALA 342 HA -0.03 0.23 0.71 -0.75 4.34 4.50 2rjpA1 ALA 342 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.35 2rjpA1 ARG 343 H 0.00 0.47 -0.04 -0.55 8.46 8.34 2rjpA1 ARG 343 HA 0.01 0.18 0.94 -0.75 4.34 4.72 2rjpA1 ARG 343 HB2 0.02 0.07 0.07 -0.04 1.90 2.02 2rjpA1 ARG 343 HB3 0.01 -0.05 0.06 -0.04 1.80 1.78 2rjpA1 ARG 343 HG2 0.01 0.10 -0.28 -0.04 1.67 1.45 2rjpA1 ARG 343 HG3 0.02 -0.06 -0.13 -0.04 1.67 1.46 2rjpA1 ARG 343 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.13 2rjpA1 ARG 343 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 2rjpA1 SER 344 H 0.01 0.43 0.11 -0.55 8.46 8.46 2rjpA1 SER 344 HA 0.00 -0.08 0.33 -0.75 4.49 3.99 2rjpA1 SER 344 HB2 -0.00 0.15 0.01 -0.04 3.95 4.07 2rjpA1 SER 344 HB3 0.02 -0.07 0.12 -0.04 3.93 3.95 2rjpA1 CYS 345 H 0.03 0.26 0.36 -0.55 8.50 8.61 2rjpA1 CYS 345 HA 0.12 0.24 0.99 -0.75 4.58 5.18 2rjpA1 CYS 345 HB2 0.05 0.16 -0.07 -0.04 2.97 3.07 2rjpA1 CYS 345 HB3 0.14 -0.10 -0.18 -0.04 2.97 2.79 2rjpA1 ALA 346 H 0.25 0.58 0.41 -0.55 8.40 9.10 2rjpA1 ALA 346 HA 0.06 0.22 0.87 -0.75 4.34 4.75 2rjpA1 ALA 346 HB3 0.04 0.01 -0.04 -0.04 1.41 1.37 2rjpA1 ILE 347 H -0.02 0.52 0.37 -0.55 8.25 8.57 2rjpA1 ILE 347 HA -0.30 0.24 0.97 -0.75 4.18 4.33 2rjpA1 ILE 347 HB -0.17 -0.01 0.00 -0.04 1.89 1.67 2rjpA1 ILE 347 HG12 -0.01 0.09 0.08 -0.04 1.49 1.60 2rjpA1 ILE 347 HG13 -0.05 -0.14 0.03 -0.04 1.21 1.01 2rjpA1 ILE 347 HG23 -0.19 -0.01 -0.14 -0.04 0.93 0.55 2rjpA1 ILE 347 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.68 2rjpA1 VAL 348 H -0.30 0.52 0.28 -0.55 8.24 8.19 2rjpA1 VAL 348 HA -0.09 0.19 1.04 -0.75 4.13 4.51 2rjpA1 VAL 348 HB -0.58 -0.01 0.07 -0.04 2.12 1.56 2rjpA1 VAL 348 HG13 0.06 0.01 -0.18 -0.04 0.97 0.83 2rjpA1 VAL 348 HG23 -0.18 -0.01 -0.31 -0.04 0.95 0.41 2rjpA1 GLU 349 H -0.04 0.78 0.31 -0.55 8.60 9.10 2rjpA1 GLU 349 HA -0.04 0.13 0.84 -0.75 4.29 4.46 2rjpA1 GLU 349 HB2 -0.05 -0.12 0.09 -0.04 2.09 1.97 2rjpA1 GLU 349 HB3 -0.05 0.04 0.28 -0.04 1.99 2.22 2rjpA1 GLU 349 HG2 -0.08 -0.02 -0.38 -0.04 2.34 1.82 2rjpA1 GLU 349 HG3 -0.07 0.22 -0.04 -0.04 2.34 2.41 2rjpA1 ASP 350 H -0.01 0.71 0.37 -0.55 8.40 8.93 2rjpA1 ASP 350 HA 0.06 -0.01 0.57 -0.75 4.63 4.49 2rjpA1 ASP 350 HB2 0.18 -0.04 0.02 -0.04 2.71 2.83 2rjpA1 ASP 350 HB3 0.01 0.01 0.05 -0.04 2.70 2.72 2rjpA1 ASP 351 H -0.06 0.16 0.17 -0.55 8.40 8.12 2rjpA1 ASP 351 HA -0.23 0.30 0.83 -0.75 4.63 4.77 2rjpA1 ASP 351 HB2 -0.22 0.02 0.21 -0.04 2.71 2.68 2rjpA1 ASP 351 HB3 -0.15 0.06 -0.04 -0.04 2.70 2.53 2rjpA1 GLY 352 H -0.06 0.10 -0.15 -0.55 8.43 7.77 2rjpA1 GLY 352 HA2 0.01 0.10 0.14 -0.51 4.01 3.75 2rjpA1 GLY 352 HA3 -0.09 0.20 0.73 -0.51 4.01 4.34 2rjpA1 LEU 353 H -0.05 0.23 0.11 -0.55 8.37 8.11 2rjpA1 LEU 353 HA -0.18 0.08 0.30 -0.75 4.35 3.79 2rjpA1 LEU 353 HB2 -0.08 0.03 0.09 -0.04 1.64 1.64 2rjpA1 LEU 353 HB3 -0.16 0.02 -0.00 -0.04 1.64 1.46 2rjpA1 LEU 353 HG -0.07 -0.03 0.02 -0.04 1.64 1.51 2rjpA1 LEU 353 HD13 0.03 0.01 -0.05 -0.04 0.93 0.87 2rjpA1 LEU 353 HD23 -0.17 0.01 -0.03 -0.04 0.89 0.66 2rjpA1 GLN 354 H -0.17 0.16 -0.30 -0.55 8.47 7.62 2rjpA1 GLN 354 HA -0.70 0.06 0.43 -0.75 4.36 3.39 2rjpA1 GLN 354 HB2 -0.06 0.02 -0.01 -0.04 2.15 2.06 2rjpA1 GLN 354 HB3 -0.09 0.05 0.06 -0.04 2.02 2.00 2rjpA1 GLN 354 HG2 -0.11 -0.07 -0.35 -0.04 2.40 1.83 2rjpA1 GLN 354 HG3 -0.09 0.08 -0.10 -0.04 2.39 2.23 2rjpA1 GLN 354 HE21 -0.12 -0.06 0.06 -0.04 6.97 6.81 2rjpA1 GLN 354 HE22 -0.12 0.01 0.04 -0.04 7.69 7.57 2rjpA1 SER 355 H -0.12 0.55 -0.44 -0.55 8.46 7.91 2rjpA1 SER 355 HA 0.01 0.06 0.35 -0.75 4.49 4.16 2rjpA1 SER 355 HB2 0.18 -0.00 -0.02 -0.04 3.95 4.07 2rjpA1 SER 355 HB3 0.04 -0.08 0.16 -0.04 3.93 4.00 2rjpA1 ALA 356 H -0.21 0.53 -0.23 -0.55 8.40 7.94 2rjpA1 ALA 356 HA 0.08 0.05 0.46 -0.75 4.34 4.18 2rjpA1 ALA 356 HB3 -0.15 -0.01 0.13 -0.04 1.41 1.35 2rjpA1 PHE 357 H -0.25 0.35 -0.19 -0.55 8.34 7.69 2rjpA1 PHE 357 HA 0.00 0.05 0.51 -0.75 4.62 4.43 2rjpA1 PHE 357 HB2 -0.04 0.17 0.16 -0.04 3.15 3.41 2rjpA1 PHE 357 HB3 -0.06 0.01 0.07 -0.04 3.06 3.03 2rjpA1 PHE 357 HD2 -0.03 0.00 -0.08 -0.04 7.28 7.13 2rjpA1 PHE 357 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 2rjpA1 PHE 357 HZ 0.02 -0.06 -0.02 -0.04 7.32 7.23 2rjpA1 THR 358 H 0.10 0.28 -0.11 -0.55 8.28 8.00 2rjpA1 THR 358 HA 0.06 0.05 0.40 -0.75 4.39 4.16 2rjpA1 THR 358 HB 0.06 0.10 0.10 -0.04 4.32 4.53 2rjpA1 THR 358 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13 2rjpA1 ALA 359 H 0.15 0.60 -0.21 -0.55 8.40 8.39 2rjpA1 ALA 359 HA 0.10 0.01 0.35 -0.75 4.34 4.05 2rjpA1 ALA 359 HB3 0.21 0.04 0.04 -0.04 1.41 1.66 2rjpA1 ALA 360 H 0.25 0.57 -0.05 -0.55 8.40 8.61 2rjpA1 ALA 360 HA 0.54 0.03 0.35 -0.75 4.34 4.51 2rjpA1 ALA 360 HB3 0.16 0.03 0.11 -0.04 1.41 1.66 2rjpA1 HIS 361 H 0.25 0.47 -0.38 -0.55 8.41 8.21 2rjpA1 HIS 361 HA 0.07 -0.01 0.38 -0.75 4.63 4.32 2rjpA1 HIS 361 HB2 0.00 0.08 0.11 -0.04 3.26 3.41 2rjpA1 HIS 361 HB3 0.08 0.13 0.15 -0.04 3.20 3.52 2rjpA1 HIS 361 HD2 0.23 -0.03 -0.32 -0.04 6.97 6.80 2rjpA1 HIS 361 HE1 0.05 0.11 -0.17 -0.04 7.75 7.71 2rjpA1 GLN 362 H 0.27 0.58 -0.11 -0.55 8.47 8.66 2rjpA1 GLN 362 HA 0.32 -0.03 0.27 -0.75 4.36 4.17 2rjpA1 GLN 362 HB2 0.14 0.09 0.11 -0.04 2.15 2.44 2rjpA1 GLN 362 HB3 0.13 -0.05 -0.05 -0.04 2.02 2.01 2rjpA1 GLN 362 HG2 0.16 0.36 -0.00 -0.04 2.40 2.87 2rjpA1 GLN 362 HG3 0.06 0.05 -0.05 -0.04 2.39 2.41 2rjpA1 GLN 362 HE21 0.20 0.05 -0.33 -0.04 6.97 6.85 2rjpA1 GLN 362 HE22 0.12 0.03 -0.16 -0.04 7.69 7.64 2rjpA1 LEU 363 H 0.28 0.70 -0.15 -0.55 8.37 8.65 2rjpA1 LEU 363 HA 0.18 0.01 0.44 -0.75 4.35 4.23 2rjpA1 LEU 363 HB2 0.55 0.10 0.01 -0.04 1.64 2.25 2rjpA1 LEU 363 HB3 0.30 -0.01 -0.10 -0.04 1.64 1.79 2rjpA1 LEU 363 HG 0.17 -0.00 -0.11 -0.04 1.64 1.66 2rjpA1 LEU 363 HD13 0.14 -0.01 -0.20 -0.04 0.93 0.82 2rjpA1 LEU 363 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 2rjpA1 GLY 364 H 0.36 0.47 -0.37 -0.55 8.43 8.35 2rjpA1 GLY 364 HA2 0.23 0.01 0.38 -0.51 4.01 4.11 2rjpA1 GLY 364 HA3 0.13 0.08 0.24 -0.51 4.01 3.95 2rjpA1 HIS 365 H -0.04 0.48 -0.18 -0.55 8.41 8.13 2rjpA1 HIS 365 HA -0.08 0.18 0.42 -0.75 4.63 4.39 2rjpA1 HIS 365 HB2 0.01 0.18 0.09 -0.04 3.26 3.51 2rjpA1 HIS 365 HB3 -0.04 -0.02 -0.23 -0.04 3.20 2.87 2rjpA1 HIS 365 HD2 0.14 -0.04 -0.12 -0.04 6.97 6.91 2rjpA1 HIS 365 HE1 -0.63 -0.17 -0.07 -0.04 7.75 6.83 2rjpA1 VAL 366 H 0.13 0.51 -0.15 -0.55 8.24 8.17 2rjpA1 VAL 366 HA -0.04 0.09 0.48 -0.75 4.13 3.92 2rjpA1 VAL 366 HB 0.03 0.16 0.17 -0.04 2.12 2.44 2rjpA1 VAL 366 HG13 -0.18 -0.03 -0.12 -0.04 0.97 0.60 2rjpA1 VAL 366 HG23 0.04 0.04 -0.00 -0.04 0.95 0.99 2rjpA1 PHE 367 H 0.16 0.60 -0.38 -0.55 8.34 8.17 2rjpA1 PHE 367 HA -0.23 0.03 0.69 -0.75 4.62 4.36 2rjpA1 PHE 367 HB2 0.02 0.12 0.12 -0.04 3.15 3.38 2rjpA1 PHE 367 HB3 -0.04 -0.06 0.17 -0.04 3.06 3.08 2rjpA1 PHE 367 HD2 0.14 0.04 -0.09 -0.04 7.28 7.33 2rjpA1 PHE 367 HE2 -0.09 -0.02 -0.13 -0.04 7.38 7.11 2rjpA1 PHE 367 HZ -0.05 0.01 -0.16 -0.04 7.32 7.08 2rjpA1 ASN 368 H -0.23 0.41 -0.38 -0.55 8.53 7.78 2rjpA1 ASN 368 HA -0.22 -0.02 0.23 -0.75 4.76 3.99 2rjpA1 ASN 368 HB2 -1.74 -0.08 -0.30 -0.04 2.88 0.72 2rjpA1 ASN 368 HB3 -0.34 0.17 0.02 -0.04 2.79 2.59 2rjpA1 ASN 368 HD21 0.07 -0.06 0.00 -0.04 7.03 7.00 2rjpA1 ASN 368 HD22 0.13 0.09 0.00 -0.04 7.74 7.92 2rjpA1 MET 369 H -0.04 0.45 -0.25 -0.55 8.47 8.08 2rjpA1 MET 369 HA -0.12 -0.00 0.44 -0.75 4.52 4.08 2rjpA1 MET 369 HB2 -0.12 -0.02 -0.29 -0.04 2.15 1.68 2rjpA1 MET 369 HB3 -0.12 -0.04 -0.03 -0.04 2.03 1.80 2rjpA1 MET 369 HG2 -0.01 -0.00 0.05 -0.04 2.63 2.63 2rjpA1 MET 369 HG3 -0.01 0.17 -0.10 -0.04 2.56 2.58 2rjpA1 MET 369 HE3 -0.70 0.04 -0.06 -0.04 2.10 1.34 2rjpA1 LEU 370 H -0.60 0.07 0.10 -0.55 8.37 7.39 2rjpA1 LEU 370 HA -0.15 0.19 0.82 -0.75 4.35 4.46 2rjpA1 LEU 370 HB2 -0.55 -0.03 0.06 -0.04 1.64 1.08 2rjpA1 LEU 370 HB3 -0.18 -0.10 0.16 -0.04 1.64 1.47 2rjpA1 LEU 370 HG -0.24 0.14 -0.14 -0.04 1.64 1.36 2rjpA1 LEU 370 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.80 2rjpA1 LEU 370 HD23 -0.07 0.01 0.03 -0.04 0.89 0.82 2rjpA1 HIS 371 H -0.10 0.05 0.13 -0.55 8.41 7.94 2rjpA1 HIS 371 HA -0.04 0.43 0.65 -0.75 4.63 4.92 2rjpA1 HIS 371 HB2 0.03 -0.09 0.10 -0.04 3.26 3.26 2rjpA1 HIS 371 HB3 0.03 -0.12 0.07 -0.04 3.20 3.14 2rjpA1 HIS 371 HD2 0.06 0.11 -0.20 -0.04 6.97 6.90 2rjpA1 HIS 371 HE1 0.14 -0.03 0.03 -0.04 7.75 7.85 2rjpA1 ASP 372 H 0.08 0.54 0.20 -0.55 8.40 8.67 2rjpA1 ASP 372 HA -0.00 0.07 0.36 -0.75 4.63 4.30 2rjpA1 ASP 372 HB2 0.05 -0.01 -0.03 -0.04 2.71 2.67 2rjpA1 ASP 372 HB3 0.05 0.09 0.02 -0.04 2.70 2.81 2rjpA1 ASN 373 H 0.06 0.02 -0.32 -0.55 8.53 7.75 2rjpA1 ASN 373 HA 0.02 0.30 0.87 -0.75 4.76 5.19 2rjpA1 ASN 373 HB2 0.02 0.04 0.12 -0.04 2.88 3.01 2rjpA1 ASN 373 HB3 0.01 0.00 -0.02 -0.04 2.79 2.75 2rjpA1 ASN 373 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 2rjpA1 ASN 373 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 2rjpA1 SER 374 H 0.04 0.29 -0.28 -0.55 8.46 7.96 2rjpA1 SER 374 HA 0.03 0.09 0.58 -0.75 4.49 4.43 2rjpA1 SER 374 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.03 2rjpA1 SER 374 HB3 0.01 -0.03 0.12 -0.04 3.93 3.99 2rjpA1 LYS 375 H 0.02 0.12 0.15 -0.55 8.42 8.16 2rjpA1 LYS 375 HA 0.03 0.09 0.30 -0.75 4.32 3.99 2rjpA1 LYS 375 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 2rjpA1 LYS 375 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 2rjpA1 LYS 375 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 2rjpA1 LYS 375 HG3 0.02 -0.02 0.10 -0.04 1.46 1.53 2rjpA1 LYS 375 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 2rjpA1 LYS 375 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2rjpA1 LYS 375 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2rjpA1 LYS 375 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2rjpA1 PRO 376 HA 0.08 0.10 0.49 -0.51 4.44 4.60 2rjpA1 PRO 376 HB2 0.31 0.08 -0.07 -0.04 2.28 2.55 2rjpA1 PRO 376 HB3 0.18 0.06 0.07 -0.04 2.02 2.28 2rjpA1 PRO 376 HG2 0.02 0.01 -0.02 -0.04 2.03 2.00 2rjpA1 PRO 376 HG3 0.16 0.10 0.03 -0.04 2.03 2.27 2rjpA1 PRO 376 HD2 0.03 -0.07 -0.06 -0.04 3.68 3.54 2rjpA1 PRO 376 HD3 0.06 0.14 0.09 -0.04 3.65 3.89 2rjpA1 CYS 377 H 0.01 0.14 -0.33 -0.55 8.50 7.78 2rjpA1 CYS 377 HA 0.04 -0.00 0.45 -0.75 4.58 4.31 2rjpA1 CYS 377 HB2 -0.02 0.09 -0.03 -0.04 2.97 2.97 2rjpA1 CYS 377 HB3 -0.01 0.04 -0.04 -0.04 2.97 2.91 2rjpA1 ILE 378 H 0.02 0.50 -0.19 -0.55 8.25 8.03 2rjpA1 ILE 378 HA 0.02 0.09 0.36 -0.75 4.18 3.90 2rjpA1 ILE 378 HB 0.03 0.11 0.07 -0.04 1.89 2.06 2rjpA1 ILE 378 HG12 0.02 0.15 -0.19 -0.04 1.49 1.43 2rjpA1 ILE 378 HG13 0.02 -0.07 -0.12 -0.04 1.21 1.01 2rjpA1 ILE 378 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 2rjpA1 ILE 378 HD13 0.02 0.00 -0.00 -0.04 0.88 0.85 2rjpA1 SER 379 H 0.04 0.30 -0.35 -0.55 8.46 7.91 2rjpA1 SER 379 HA 0.03 0.01 0.37 -0.75 4.49 4.14 2rjpA1 SER 379 HB2 0.03 -0.04 0.08 -0.04 3.95 3.98 2rjpA1 SER 379 HB3 0.05 0.18 0.15 -0.04 3.93 4.27 2rjpA1 LEU 380 H 0.05 0.31 -0.05 -0.55 8.37 8.13 2rjpA1 LEU 380 HA 0.03 0.09 0.50 -0.75 4.35 4.22 2rjpA1 LEU 380 HB2 0.08 -0.03 0.08 -0.04 1.64 1.73 2rjpA1 LEU 380 HB3 0.05 -0.02 -0.12 -0.04 1.64 1.51 2rjpA1 LEU 380 HG 0.07 -0.00 -0.01 -0.04 1.64 1.66 2rjpA1 LEU 380 HD13 0.17 -0.00 -0.05 -0.04 0.93 1.00 2rjpA1 LEU 380 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 2rjpA1 ASN 381 H 0.02 0.83 -0.03 -0.55 8.53 8.81 2rjpA1 ASN 381 HA -0.01 -0.07 0.53 -0.75 4.76 4.47 2rjpA1 ASN 381 HB2 0.01 0.20 0.08 -0.04 2.88 3.13 2rjpA1 ASN 381 HB3 0.01 -0.03 0.04 -0.04 2.79 2.77 2rjpA1 ASN 381 HD21 -0.02 -0.21 0.03 -0.04 7.03 6.79 2rjpA1 ASN 381 HD22 0.01 0.26 -0.03 -0.04 7.74 7.95 2rjpA1 GLY 382 H 0.02 0.32 -0.30 -0.55 8.43 7.92 2rjpA1 GLY 382 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 2rjpA1 GLY 382 HA3 0.02 0.06 0.59 -0.51 4.01 4.16 2rjpA1 PRO 383 HA 0.01 0.12 0.41 -0.51 4.44 4.48 2rjpA1 PRO 383 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 2rjpA1 PRO 383 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2rjpA1 PRO 383 HG2 0.01 0.02 0.03 -0.04 2.03 2.06 2rjpA1 PRO 383 HG3 0.01 0.02 0.07 -0.04 2.03 2.10 2rjpA1 PRO 383 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 2rjpA1 PRO 383 HD3 0.01 0.15 0.18 -0.04 3.65 3.96 2rjpA1 LEU 384 H 0.02 0.10 -0.48 -0.55 8.37 7.47 2rjpA1 LEU 384 HA 0.01 0.20 0.79 -0.75 4.35 4.60 2rjpA1 LEU 384 HB2 0.02 0.04 -0.03 -0.04 1.64 1.63 2rjpA1 LEU 384 HB3 0.01 -0.02 0.12 -0.04 1.64 1.71 2rjpA1 LEU 384 HG 0.01 -0.04 -0.06 -0.04 1.64 1.50 2rjpA1 LEU 384 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2rjpA1 LEU 384 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 2rjpA1 SER 385 H 0.03 0.37 -0.24 -0.55 8.46 8.08 2rjpA1 SER 385 HA 0.07 -0.02 0.52 -0.75 4.49 4.30 2rjpA1 SER 385 HB2 0.04 0.26 0.05 -0.04 3.95 4.26 2rjpA1 SER 385 HB3 0.04 0.02 0.06 -0.04 3.93 4.01 2rjpA1 THR 386 H 0.03 0.10 0.21 -0.55 8.28 8.07 2rjpA1 THR 386 HA -0.00 0.14 0.57 -0.75 4.39 4.34 2rjpA1 THR 386 HB -0.04 -0.06 0.08 -0.04 4.32 4.26 2rjpA1 THR 386 HG23 -0.01 0.05 0.01 -0.04 1.22 1.22 2rjpA1 SER 387 H -0.04 0.17 0.07 -0.55 8.46 8.11 2rjpA1 SER 387 HA -0.02 0.11 0.83 -0.75 4.49 4.66 2rjpA1 SER 387 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 2rjpA1 SER 387 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 2rjpA1 ARG 388 H -0.37 0.31 -0.12 -0.55 8.46 7.72 2rjpA1 ARG 388 HA -0.20 0.33 0.69 -0.75 4.34 4.40 2rjpA1 ARG 388 HB2 -0.25 0.00 0.22 -0.04 1.90 1.84 2rjpA1 ARG 388 HB3 -0.19 0.01 -0.09 -0.04 1.80 1.48 2rjpA1 ARG 388 HG2 -0.45 -0.01 -0.12 -0.04 1.67 1.05 2rjpA1 ARG 388 HG3 -0.74 0.04 -0.04 -0.04 1.67 0.88 2rjpA1 ARG 388 HD2 -0.14 -0.02 0.02 -0.04 3.22 3.03 2rjpA1 ARG 388 HD3 -0.13 0.00 -0.03 -0.04 3.22 3.03 2rjpA1 HIS 389 H -0.16 0.10 -0.03 -0.55 8.41 7.77 2rjpA1 HIS 389 HA -0.22 0.37 1.02 -0.75 4.63 5.04 2rjpA1 HIS 389 HB2 -0.07 -0.12 -0.01 -0.04 3.26 3.02 2rjpA1 HIS 389 HB3 -0.12 -0.01 0.14 -0.04 3.20 3.16 2rjpA1 HIS 389 HD2 -0.03 0.08 0.03 -0.04 6.97 6.99 2rjpA1 HIS 389 HE1 -0.03 0.05 -0.07 -0.04 7.75 7.65 2rjpA1 VAL 390 H -0.38 0.71 0.32 -0.55 8.24 8.34 2rjpA1 VAL 390 HA -0.26 0.07 0.35 -0.75 4.13 3.54 2rjpA1 VAL 390 HB -1.01 -0.06 0.07 -0.04 2.12 1.08 2rjpA1 VAL 390 HG13 -0.35 0.02 -0.19 -0.04 0.97 0.40 2rjpA1 VAL 390 HG23 -1.15 0.06 0.01 -0.04 0.95 -0.17 2rjpA1 MET 391 H -0.03 -0.00 -0.20 -0.55 8.47 7.69 2rjpA1 MET 391 HA 0.01 0.28 0.52 -0.75 4.52 4.58 2rjpA1 MET 391 HB2 0.02 -0.13 0.07 -0.04 2.15 2.07 2rjpA1 MET 391 HB3 -0.04 0.13 0.11 -0.04 2.03 2.20 2rjpA1 MET 391 HG2 0.20 -0.09 -0.05 -0.04 2.63 2.65 2rjpA1 MET 391 HG3 -0.01 0.04 -0.08 -0.04 2.56 2.47 2rjpA1 MET 391 HE3 -0.94 -0.01 -0.29 -0.04 2.10 0.82 2rjpA1 ALA 392 H 0.02 0.41 -0.58 -0.55 8.40 7.71 2rjpA1 ALA 392 HA -0.01 -0.09 0.55 -0.75 4.34 4.03 2rjpA1 ALA 392 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 2rjpA1 PRO 393 HA -0.95 0.11 0.45 -0.51 4.44 3.54 2rjpA1 PRO 393 HB2 -0.13 0.03 -0.01 -0.04 2.28 2.12 2rjpA1 PRO 393 HB3 -0.19 -0.05 0.10 -0.04 2.02 1.85 2rjpA1 PRO 393 HG2 -0.08 0.06 0.04 -0.04 2.03 2.02 2rjpA1 PRO 393 HG3 -0.05 0.02 0.05 -0.04 2.03 2.02 2rjpA1 PRO 393 HD2 -0.06 0.14 0.20 -0.04 3.68 3.91 2rjpA1 PRO 393 HD3 -0.05 -0.05 0.21 -0.04 3.65 3.72 2rjpA1 VAL 394 H -0.12 0.11 -0.21 -0.55 8.24 7.47 2rjpA1 VAL 394 HA -0.12 0.17 0.81 -0.75 4.13 4.24 2rjpA1 VAL 394 HB -0.06 0.02 0.06 -0.04 2.12 2.10 2rjpA1 VAL 394 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.73 2rjpA1 VAL 394 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.75 2rjpA1 MET 395 H -0.09 0.07 0.08 -0.55 8.47 7.98 2rjpA1 MET 395 HA -0.11 0.05 0.39 -0.75 4.52 4.10 2rjpA1 MET 395 HB2 -0.07 -0.01 0.12 -0.04 2.15 2.14 2rjpA1 MET 395 HB3 -0.06 -0.01 0.08 -0.04 2.03 2.00 2rjpA1 MET 395 HG2 -0.06 0.01 -0.05 -0.04 2.63 2.49 2rjpA1 MET 395 HG3 -0.11 0.07 -0.22 -0.04 2.56 2.26 2rjpA1 MET 395 HE3 0.10 -0.00 -0.00 -0.04 2.10 2.15 2rjpA1 ALA 396 H -0.12 0.21 0.18 -0.55 8.40 8.12 2rjpA1 ALA 396 HA -0.06 0.13 0.84 -0.75 4.34 4.49 2rjpA1 ALA 396 HB3 -0.09 0.07 -0.13 -0.04 1.41 1.22 2rjpA1 HIS 397 H 0.10 0.16 0.12 -0.55 8.41 8.25 2rjpA1 HIS 397 HA -0.09 0.05 0.74 -0.75 4.63 4.57 2rjpA1 HIS 397 HB2 -0.07 -0.03 0.18 -0.04 3.26 3.29 2rjpA1 HIS 397 HB3 -0.07 0.07 0.03 -0.04 3.20 3.19 2rjpA1 HIS 397 HD2 -0.04 -0.05 0.05 -0.04 6.97 6.89 2rjpA1 HIS 397 HE1 0.07 0.22 0.10 -0.04 7.75 8.10 2rjpA1 VAL 398 H -0.20 0.10 0.10 -0.55 8.24 7.69 2rjpA1 VAL 398 HA -0.22 0.20 0.25 -0.75 4.13 3.61 2rjpA1 VAL 398 HB -0.38 -0.06 -0.01 -0.04 2.12 1.63 2rjpA1 VAL 398 HG13 -0.35 0.04 -0.04 -0.04 0.97 0.58 2rjpA1 VAL 398 HG23 -0.31 0.03 -0.27 -0.04 0.95 0.36 2rjpA1 ASP 399 H -0.23 0.68 0.26 -0.55 8.40 8.57 2rjpA1 ASP 399 HA -0.11 0.09 0.46 -0.75 4.63 4.32 2rjpA1 ASP 399 HB2 -0.18 0.09 0.17 -0.04 2.71 2.76 2rjpA1 ASP 399 HB3 -0.11 0.07 0.02 -0.04 2.70 2.64 2rjpA1 PRO 400 HA -0.13 0.10 0.50 -0.51 4.44 4.41 2rjpA1 PRO 400 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 2rjpA1 PRO 400 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 2rjpA1 PRO 400 HG2 -0.02 -0.03 0.09 -0.04 2.03 2.03 2rjpA1 PRO 400 HG3 -0.02 0.08 0.10 -0.04 2.03 2.14 2rjpA1 PRO 400 HD2 -0.06 0.02 0.27 -0.04 3.68 3.87 2rjpA1 PRO 400 HD3 -0.07 0.38 0.33 -0.04 3.65 4.25 2rjpA1 GLU 401 H -0.03 0.09 -0.19 -0.55 8.60 7.93 2rjpA1 GLU 401 HA 0.11 0.11 0.51 -0.75 4.29 4.26 2rjpA1 GLU 401 HB2 0.01 0.00 -0.03 -0.04 2.09 2.03 2rjpA1 GLU 401 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 2rjpA1 GLU 401 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 2rjpA1 GLU 401 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 2rjpA1 GLU 402 H -0.12 0.18 -0.62 -0.55 8.60 7.49 2rjpA1 GLU 402 HA -0.09 0.08 0.53 -0.75 4.29 4.05 2rjpA1 GLU 402 HB2 0.05 0.03 -0.35 -0.04 2.09 1.77 2rjpA1 GLU 402 HB3 0.07 -0.06 0.06 -0.04 1.99 2.02 2rjpA1 GLU 402 HG2 0.07 0.12 -0.06 -0.04 2.34 2.42 2rjpA1 GLU 402 HG3 0.09 0.02 0.08 -0.04 2.34 2.49 2rjpA1 PRO 403 HA -0.31 0.08 0.45 -0.51 4.44 4.16 2rjpA1 PRO 403 HB2 -1.03 0.02 -0.00 -0.04 2.28 1.23 2rjpA1 PRO 403 HB3 -0.57 -0.02 0.08 -0.04 2.02 1.47 2rjpA1 PRO 403 HG2 -0.45 0.08 0.11 -0.04 2.03 1.73 2rjpA1 PRO 403 HG3 -0.45 0.10 0.08 -0.04 2.03 1.72 2rjpA1 PRO 403 HD2 -0.48 -0.02 0.13 -0.04 3.68 3.27 2rjpA1 PRO 403 HD3 -0.91 0.21 -0.11 -0.04 3.65 2.80 2rjpA1 TRP 404 H 0.03 0.16 -0.21 -0.55 7.97 7.40 2rjpA1 TRP 404 HA -0.09 -0.04 0.82 -0.75 4.62 4.56 2rjpA1 TRP 404 HB2 -0.07 0.02 -0.25 -0.04 3.23 2.89 2rjpA1 TRP 404 HB3 -0.10 0.02 -0.12 -0.04 3.23 2.98 2rjpA1 TRP 404 HD1 -0.06 -0.09 -0.01 -0.04 7.22 7.01 2rjpA1 TRP 404 HE1 -0.20 0.59 0.01 -0.04 10.20 10.56 2rjpA1 TRP 404 HE3 -0.15 -0.12 -0.01 -0.04 7.59 7.27 2rjpA1 TRP 404 HZ2 -1.05 0.00 -0.22 -0.04 7.44 6.14 2rjpA1 TRP 404 HZ3 -0.21 -0.02 -0.07 -0.04 7.13 6.79 2rjpA1 TRP 404 HH2 -0.49 0.17 -0.09 -0.04 7.19 6.73 2rjpA1 SER 405 H -0.01 -0.01 0.16 -0.55 8.46 8.05 2rjpA1 SER 405 HA -0.50 0.27 0.54 -0.75 4.49 4.05 2rjpA1 SER 405 HB2 -0.23 0.06 0.13 -0.04 3.95 3.87 2rjpA1 SER 405 HB3 -0.59 0.08 0.11 -0.04 3.93 3.48 2rjpA1 PRO 406 HA 0.01 0.15 0.49 -0.51 4.44 4.58 2rjpA1 PRO 406 HB2 -0.00 0.11 -0.09 -0.04 2.28 2.26 2rjpA1 PRO 406 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2rjpA1 PRO 406 HG2 -0.02 0.14 0.13 -0.04 2.03 2.25 2rjpA1 PRO 406 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 2rjpA1 PRO 406 HD2 -0.13 0.07 0.24 -0.04 3.68 3.83 2rjpA1 PRO 406 HD3 -0.14 0.18 0.23 -0.04 3.65 3.88 2rjpA1 CYS 407 H -0.03 0.07 -0.40 -0.55 8.50 7.59 2rjpA1 CYS 407 HA 0.12 0.13 0.42 -0.75 4.58 4.49 2rjpA1 CYS 407 HB2 0.01 0.08 0.04 -0.04 2.97 3.06 2rjpA1 CYS 407 HB3 -0.03 -0.04 -0.01 -0.04 2.97 2.85 2rjpA1 SER 408 H 0.02 0.02 -0.14 -0.55 8.46 7.81 2rjpA1 SER 408 HA 0.02 0.03 0.41 -0.75 4.49 4.20 2rjpA1 SER 408 HB2 0.21 0.11 0.09 -0.04 3.95 4.32 2rjpA1 SER 408 HB3 0.17 0.08 0.00 -0.04 3.93 4.14 2rjpA1 ALA 409 H 0.03 0.47 -0.26 -0.55 8.40 8.09 2rjpA1 ALA 409 HA -0.11 0.13 0.35 -0.75 4.34 3.96 2rjpA1 ALA 409 HB3 -0.01 0.06 -0.01 -0.04 1.41 1.41 2rjpA1 ARG 410 H 0.08 0.32 -0.38 -0.55 8.46 7.93 2rjpA1 ARG 410 HA 0.02 0.05 0.50 -0.75 4.34 4.16 2rjpA1 ARG 410 HB2 0.05 0.06 0.10 -0.04 1.90 2.07 2rjpA1 ARG 410 HB3 0.14 0.05 0.16 -0.04 1.80 2.11 2rjpA1 ARG 410 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.57 2rjpA1 ARG 410 HG3 -0.06 -0.03 -0.20 -0.04 1.67 1.34 2rjpA1 ARG 410 HD2 -0.01 0.00 0.07 -0.04 3.22 3.24 2rjpA1 ARG 410 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2rjpA1 PHE 411 H 0.30 0.52 -0.08 -0.55 8.34 8.53 2rjpA1 PHE 411 HA 0.03 -0.01 0.40 -0.75 4.62 4.28 2rjpA1 PHE 411 HB2 -0.02 0.07 0.15 -0.04 3.15 3.30 2rjpA1 PHE 411 HB3 -0.03 0.10 -0.19 -0.04 3.06 2.90 2rjpA1 PHE 411 HD2 -0.01 0.28 0.03 -0.04 7.28 7.54 2rjpA1 PHE 411 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.26 2rjpA1 PHE 411 HZ 0.01 -0.07 -0.03 -0.04 7.32 7.18 2rjpA1 ILE 412 H 0.08 0.51 -0.05 -0.55 8.25 8.25 2rjpA1 ILE 412 HA 0.19 0.15 0.52 -0.75 4.18 4.29 2rjpA1 ILE 412 HB -0.11 -0.02 0.08 -0.04 1.89 1.81 2rjpA1 ILE 412 HG12 -0.10 -0.00 -0.16 -0.04 1.49 1.18 2rjpA1 ILE 412 HG13 0.11 -0.01 0.05 -0.04 1.21 1.32 2rjpA1 ILE 412 HG23 -0.18 0.05 0.02 -0.04 0.93 0.78 2rjpA1 ILE 412 HD13 -0.74 -0.01 -0.07 -0.04 0.88 0.02 2rjpA1 THR 413 H 0.01 0.50 -0.22 -0.55 8.28 8.02 2rjpA1 THR 413 HA 0.02 0.03 0.37 -0.75 4.39 4.05 2rjpA1 THR 413 HB 0.01 0.03 0.23 -0.04 4.32 4.54 2rjpA1 THR 413 HG23 -0.00 -0.04 -0.10 -0.04 1.22 1.04 2rjpA1 ASP 414 H 0.02 0.71 -0.06 -0.55 8.40 8.53 2rjpA1 ASP 414 HA 0.02 -0.04 0.39 -0.75 4.63 4.25 2rjpA1 ASP 414 HB2 -0.09 0.16 0.15 -0.04 2.71 2.90 2rjpA1 ASP 414 HB3 -0.04 -0.07 -0.01 -0.04 2.70 2.54 2rjpA1 PHE 415 H 0.23 0.56 -0.30 -0.55 8.34 8.28 2rjpA1 PHE 415 HA 0.12 -0.04 0.40 -0.75 4.62 4.34 2rjpA1 PHE 415 HB2 0.08 0.15 0.11 -0.04 3.15 3.46 2rjpA1 PHE 415 HB3 0.14 0.15 0.14 -0.04 3.06 3.45 2rjpA1 PHE 415 HD2 0.07 0.03 -0.09 -0.04 7.28 7.25 2rjpA1 PHE 415 HE2 -0.20 0.01 -0.05 -0.04 7.38 7.10 2rjpA1 PHE 415 HZ -0.03 -0.11 -0.18 -0.04 7.32 6.97 2rjpA1 LEU 416 H 0.18 0.66 -0.15 -0.55 8.37 8.51 2rjpA1 LEU 416 HA 0.01 -0.11 0.50 -0.75 4.35 3.99 2rjpA1 LEU 416 HB2 0.06 0.14 0.10 -0.04 1.64 1.90 2rjpA1 LEU 416 HB3 0.05 -0.05 0.00 -0.04 1.64 1.60 2rjpA1 LEU 416 HG 0.26 0.15 -0.01 -0.04 1.64 2.00 2rjpA1 LEU 416 HD13 -0.00 0.00 -0.14 -0.04 0.93 0.75 2rjpA1 LEU 416 HD23 0.28 -0.03 -0.10 -0.04 0.89 1.00 2rjpA1 ASP 417 H 0.04 0.62 -0.02 -0.55 8.40 8.50 2rjpA1 ASP 417 HA -0.01 0.06 0.45 -0.75 4.63 4.38 2rjpA1 ASP 417 HB2 0.01 0.05 0.10 -0.04 2.71 2.82 2rjpA1 ASP 417 HB3 -0.00 -0.07 0.07 -0.04 2.70 2.65 2rjpA1 ASN 418 H 0.03 0.39 -0.40 -0.55 8.53 8.00 2rjpA1 ASN 418 HA -0.06 0.11 0.69 -0.75 4.76 4.74 2rjpA1 ASN 418 HB2 0.22 0.11 0.11 -0.04 2.88 3.28 2rjpA1 ASN 418 HB3 0.05 -0.08 0.18 -0.04 2.79 2.91 2rjpA1 ASN 418 HD21 0.04 -0.11 -0.01 -0.04 7.03 6.91 2rjpA1 ASN 418 HD22 0.13 0.01 -0.05 -0.04 7.74 7.79 2rjpA1 GLY 419 H -0.09 0.40 -0.62 -0.55 8.43 7.58 2rjpA1 GLY 419 HA2 -0.10 0.05 0.28 -0.51 4.01 3.74 2rjpA1 GLY 419 HA3 -0.21 0.05 0.28 -0.51 4.01 3.61 2rjpA1 TYR 420 H -0.22 0.42 -0.22 -0.55 8.29 7.72 2rjpA1 TYR 420 HA -0.12 0.09 0.52 -0.75 4.56 4.30 2rjpA1 TYR 420 HB2 -1.61 0.26 0.05 -0.04 3.06 1.72 2rjpA1 TYR 420 HB3 -0.96 -0.11 0.10 -0.04 2.98 1.97 2rjpA1 TYR 420 HD2 -0.18 0.04 0.01 -0.04 7.15 6.99 2rjpA1 TYR 420 HE2 -0.01 -0.05 0.01 -0.04 6.85 6.76 2rjpA1 GLY 421 H -0.06 0.14 -0.43 -0.55 8.43 7.53 2rjpA1 GLY 421 HA2 -0.02 0.17 0.74 -0.51 4.01 4.40 2rjpA1 GLY 421 HA3 0.06 0.08 0.24 -0.51 4.01 3.88 2rjpA1 HIS 422 H 0.13 0.34 -0.22 -0.55 8.41 8.12 2rjpA1 HIS 422 HA -0.02 0.07 0.31 -0.75 4.63 4.24 2rjpA1 HIS 422 HB2 -0.04 -0.04 0.09 -0.04 3.26 3.23 2rjpA1 HIS 422 HB3 -0.07 0.13 0.16 -0.04 3.20 3.38 2rjpA1 HIS 422 HD2 -0.09 0.22 0.11 -0.04 6.97 7.16 2rjpA1 HIS 422 HE1 -0.02 0.03 0.06 -0.04 7.75 7.77 2rjpA1 CYS 423 H -0.66 0.12 -0.32 -0.55 8.50 7.09 2rjpA1 CYS 423 HA -0.11 0.03 0.40 -0.75 4.58 4.14 2rjpA1 CYS 423 HB2 -0.08 0.02 0.17 -0.04 2.97 3.03 2rjpA1 CYS 423 HB3 -0.40 -0.01 0.13 -0.04 2.97 2.65 2rjpA1 LEU 424 H -0.02 0.44 -0.62 -0.55 8.37 7.63 2rjpA1 LEU 424 HA 0.08 0.31 0.88 -0.75 4.35 4.87 2rjpA1 LEU 424 HB2 0.07 0.13 0.03 -0.04 1.64 1.83 2rjpA1 LEU 424 HB3 0.10 -0.11 0.08 -0.04 1.64 1.67 2rjpA1 LEU 424 HG 0.01 -0.12 -0.20 -0.04 1.64 1.29 2rjpA1 LEU 424 HD13 0.23 -0.02 -0.10 -0.04 0.93 1.00 2rjpA1 LEU 424 HD23 0.04 0.01 -0.14 -0.04 0.89 0.77 2rjpA1 LEU 425 H 0.05 0.20 -0.06 -0.55 8.37 8.01 2rjpA1 LEU 425 HA 0.12 0.23 0.49 -0.75 4.35 4.43 2rjpA1 LEU 425 HB2 0.05 0.01 0.13 -0.04 1.64 1.79 2rjpA1 LEU 425 HB3 0.06 -0.06 0.04 -0.04 1.64 1.65 2rjpA1 LEU 425 HG 0.05 0.01 -0.01 -0.04 1.64 1.65 2rjpA1 LEU 425 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 2rjpA1 LEU 425 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 2rjpA1 ASP 426 H 0.07 0.04 -0.10 -0.55 8.40 7.87 2rjpA1 ASP 426 HA 0.03 0.04 0.56 -0.75 4.63 4.50 2rjpA1 ASP 426 HB2 -0.02 0.04 -0.01 -0.04 2.71 2.68 2rjpA1 ASP 426 HB3 0.00 -0.08 0.02 -0.04 2.70 2.60 2rjpA1 LYS 427 H -0.11 0.06 0.12 -0.55 8.42 7.93 2rjpA1 LYS 427 HA -0.85 0.19 0.66 -0.75 4.32 3.57 2rjpA1 LYS 427 HB2 -0.33 -0.03 0.05 -0.04 1.87 1.53 2rjpA1 LYS 427 HB3 -0.23 -0.04 0.02 -0.04 1.79 1.50 2rjpA1 LYS 427 HG2 -0.51 0.13 -0.06 -0.04 1.46 0.98 2rjpA1 LYS 427 HG3 -1.43 -0.00 -0.02 -0.04 1.46 -0.03 2rjpA1 LYS 427 HD2 -0.16 -0.05 -0.03 -0.04 1.69 1.42 2rjpA1 LYS 427 HD3 -0.16 -0.02 -0.04 -0.04 1.68 1.42 2rjpA1 LYS 427 HE2 -0.15 0.06 -0.04 -0.04 2.99 2.82 2rjpA1 LYS 427 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 2rjpA1 PRO 428 HA -0.05 0.05 0.24 -0.51 4.44 4.17 2rjpA1 PRO 428 HB2 -0.03 -0.03 -0.20 -0.04 2.28 1.99 2rjpA1 PRO 428 HB3 -0.00 0.03 -0.04 -0.04 2.02 1.97 2rjpA1 PRO 428 HG2 -0.11 0.03 -0.03 -0.04 2.03 1.88 2rjpA1 PRO 428 HG3 -0.02 0.01 -0.06 -0.04 2.03 1.92 2rjpA1 PRO 428 HD2 -0.75 0.06 0.13 -0.04 3.68 3.07 2rjpA1 PRO 428 HD3 -0.28 0.20 0.12 -0.04 3.65 3.65 2rjpA1 GLU 429 H -0.02 0.14 0.11 -0.55 8.60 8.28 2rjpA1 GLU 429 HA -0.03 0.06 0.39 -0.75 4.29 3.95 2rjpA1 GLU 429 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 2rjpA1 GLU 429 HB3 -0.00 0.01 0.20 -0.04 1.99 2.16 2rjpA1 GLU 429 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 2rjpA1 GLU 429 HG3 -0.01 0.03 -0.24 -0.04 2.34 2.07 2rjpA1 ALA 430 H -0.01 0.12 -0.15 -0.55 8.40 7.81 2rjpA1 ALA 430 HA -0.01 0.18 0.65 -0.75 4.34 4.41 2rjpA1 ALA 430 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.33 2rjpA1 PRO 431 HA -0.03 0.11 0.55 -0.51 4.44 4.56 2rjpA1 PRO 431 HB2 0.01 0.12 -0.01 -0.04 2.28 2.37 2rjpA1 PRO 431 HB3 0.01 -0.06 -0.05 -0.04 2.02 1.88 2rjpA1 PRO 431 HG2 0.04 0.01 0.01 -0.04 2.03 2.05 2rjpA1 PRO 431 HG3 0.02 0.03 -0.03 -0.04 2.03 2.01 2rjpA1 PRO 431 HD2 0.01 0.06 0.09 -0.04 3.68 3.80 2rjpA1 PRO 431 HD3 -0.02 0.23 -0.17 -0.04 3.65 3.65 2rjpA1 LEU 432 H -0.06 0.44 0.30 -0.55 8.37 8.51 2rjpA1 LEU 432 HA -0.26 -0.01 0.46 -0.75 4.35 3.78 2rjpA1 LEU 432 HB2 -0.03 0.04 0.02 -0.04 1.64 1.63 2rjpA1 LEU 432 HB3 -0.04 -0.03 -0.08 -0.04 1.64 1.44 2rjpA1 LEU 432 HG -0.07 -0.02 0.01 -0.04 1.64 1.52 2rjpA1 LEU 432 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.63 2rjpA1 LEU 432 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.71 2rjpA1 HIS 433 H -0.18 0.06 0.11 -0.55 8.41 7.85 2rjpA1 HIS 433 HA 0.02 0.16 0.61 -0.75 4.63 4.66 2rjpA1 HIS 433 HB2 0.01 -0.08 0.12 -0.04 3.26 3.27 2rjpA1 HIS 433 HB3 0.01 0.03 -0.02 -0.04 3.20 3.18 2rjpA1 HIS 433 HD2 0.01 -0.06 0.02 -0.04 6.97 6.89 2rjpA1 HIS 433 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2rjpA1 LEU 434 H 0.09 0.22 0.15 -0.55 8.37 8.28 2rjpA1 LEU 434 HA 0.04 0.08 0.67 -0.75 4.35 4.39 2rjpA1 LEU 434 HB2 0.05 0.01 0.10 -0.04 1.64 1.77 2rjpA1 LEU 434 HB3 0.04 0.05 0.06 -0.04 1.64 1.75 2rjpA1 LEU 434 HG 0.05 0.07 0.01 -0.04 1.64 1.73 2rjpA1 LEU 434 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.86 2rjpA1 LEU 434 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 2rjpA1 PRO 435 HA 0.01 0.01 0.41 -0.51 4.44 4.36 2rjpA1 PRO 435 HB2 0.00 0.00 -0.06 -0.04 2.28 2.18 2rjpA1 PRO 435 HB3 0.00 -0.01 0.07 -0.04 2.02 2.05 2rjpA1 PRO 435 HG2 0.01 0.08 -0.05 -0.04 2.03 2.02 2rjpA1 PRO 435 HG3 0.01 -0.02 -0.07 -0.04 2.03 1.92 2rjpA1 PRO 435 HD2 0.02 0.16 0.08 -0.04 3.68 3.89 2rjpA1 PRO 435 HD3 0.02 0.16 0.12 -0.04 3.65 3.91 2rjpA1 VAL 436 H -0.02 -0.06 0.19 -0.55 8.24 7.81 2rjpA1 VAL 436 HA -0.04 0.24 0.71 -0.75 4.13 4.29 2rjpA1 VAL 436 HB -0.03 -0.08 0.09 -0.04 2.12 2.06 2rjpA1 VAL 436 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.76 2rjpA1 VAL 436 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.88 2rjpA1 THR 437 H -0.03 -0.14 0.07 -0.55 8.28 7.63 2rjpA1 THR 437 HA -0.08 0.08 0.39 -0.75 4.39 4.02 2rjpA1 THR 437 HB 0.04 0.01 0.06 -0.04 4.32 4.39 2rjpA1 THR 437 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.21 2rjpA1 PHE 438 H 0.15 0.08 0.12 -0.55 8.34 8.13 2rjpA1 PHE 438 HA 0.05 0.24 0.62 -0.75 4.62 4.77 2rjpA1 PHE 438 HB2 0.04 -0.05 0.11 -0.04 3.15 3.21 2rjpA1 PHE 438 HB3 0.06 0.19 0.00 -0.04 3.06 3.27 2rjpA1 PHE 438 HD2 0.05 -0.01 -0.03 -0.04 7.28 7.25 2rjpA1 PHE 438 HE2 0.05 0.00 -0.04 -0.04 7.38 7.35 2rjpA1 PHE 438 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 2rjpA1 PRO 439 HA 0.14 0.04 0.41 -0.51 4.44 4.52 2rjpA1 PRO 439 HB2 0.12 -0.04 -0.03 -0.04 2.28 2.28 2rjpA1 PRO 439 HB3 0.09 0.08 0.08 -0.04 2.02 2.23 2rjpA1 PRO 439 HG2 0.20 -0.04 0.17 -0.04 2.03 2.33 2rjpA1 PRO 439 HG3 0.16 0.07 0.11 -0.04 2.03 2.32 2rjpA1 PRO 439 HD2 0.38 0.12 0.26 -0.04 3.68 4.40 2rjpA1 PRO 439 HD3 0.14 0.27 0.18 -0.04 3.65 4.20 2rjpA1 GLY 440 H 0.18 0.70 -0.23 -0.55 8.43 8.54 2rjpA1 GLY 440 HA2 0.12 0.18 0.38 -0.51 4.01 4.18 2rjpA1 GLY 440 HA3 0.11 -0.05 -0.20 -0.51 4.01 3.36 2rjpA1 LYS 441 H 0.14 0.39 -0.66 -0.55 8.42 7.74 2rjpA1 LYS 441 HA 0.05 0.19 0.80 -0.75 4.32 4.60 2rjpA1 LYS 441 HB2 0.15 0.04 0.09 -0.04 1.87 2.11 2rjpA1 LYS 441 HB3 0.06 -0.04 -0.05 -0.04 1.79 1.73 2rjpA1 LYS 441 HG2 0.06 0.02 0.03 -0.04 1.46 1.53 2rjpA1 LYS 441 HG3 0.10 0.11 -0.15 -0.04 1.46 1.49 2rjpA1 LYS 441 HD2 0.28 -0.10 0.03 -0.04 1.69 1.86 2rjpA1 LYS 441 HD3 0.12 -0.03 0.01 -0.04 1.68 1.73 2rjpA1 LYS 441 HE2 0.06 0.03 0.00 -0.04 2.99 3.05 2rjpA1 LYS 441 HE3 0.09 0.01 -0.01 -0.04 2.99 3.04 2rjpA1 ASP 442 H 0.04 0.36 0.03 -0.55 8.40 8.28 2rjpA1 ASP 442 HA -0.16 0.02 0.46 -0.75 4.63 4.20 2rjpA1 ASP 442 HB2 -0.01 0.08 0.10 -0.04 2.71 2.84 2rjpA1 ASP 442 HB3 -0.41 -0.04 -0.02 -0.04 2.70 2.19 2rjpA1 TYR 443 H 0.09 0.49 -0.23 -0.55 8.29 8.09 2rjpA1 TYR 443 HA 0.03 0.07 0.78 -0.75 4.56 4.69 2rjpA1 TYR 443 HB2 0.05 0.06 0.05 -0.04 3.06 3.17 2rjpA1 TYR 443 HB3 0.04 -0.07 -0.11 -0.04 2.98 2.80 2rjpA1 TYR 443 HD2 0.05 -0.01 -0.05 -0.04 7.15 7.10 2rjpA1 TYR 443 HE2 0.07 -0.00 -0.06 -0.04 6.85 6.82 2rjpA1 ASP 444 H 0.06 0.11 0.04 -0.55 8.40 8.06 2rjpA1 ASP 444 HA -0.00 0.34 0.61 -0.75 4.63 4.82 2rjpA1 ASP 444 HB2 -0.04 -0.03 0.22 -0.04 2.71 2.82 2rjpA1 ASP 444 HB3 -0.00 0.17 0.12 -0.04 2.70 2.94 2rjpA1 ALA 445 H -0.18 0.25 0.20 -0.55 8.40 8.12 2rjpA1 ALA 445 HA -0.30 0.08 0.37 -0.75 4.34 3.74 2rjpA1 ALA 445 HB3 -0.72 0.04 0.14 -0.04 1.41 0.84 2rjpA1 ASP 446 H -0.08 0.12 -0.09 -0.55 8.40 7.80 2rjpA1 ASP 446 HA 0.02 0.01 0.48 -0.75 4.63 4.38 2rjpA1 ASP 446 HB2 -0.00 -0.03 0.09 -0.04 2.71 2.73 2rjpA1 ASP 446 HB3 0.01 0.14 0.03 -0.04 2.70 2.84 2rjpA1 ARG 447 H 0.03 0.09 -0.25 -0.55 8.46 7.78 2rjpA1 ARG 447 HA 0.05 0.12 0.42 -0.75 4.34 4.17 2rjpA1 ARG 447 HB2 0.21 0.03 0.07 -0.04 1.90 2.17 2rjpA1 ARG 447 HB3 0.29 0.03 0.02 -0.04 1.80 2.10 2rjpA1 ARG 447 HG2 0.07 -0.09 0.05 -0.04 1.67 1.66 2rjpA1 ARG 447 HG3 0.15 0.06 0.10 -0.04 1.67 1.93 2rjpA1 ARG 447 HD2 0.06 0.02 0.00 -0.04 3.22 3.26 2rjpA1 ARG 447 HD3 0.06 0.02 0.02 -0.04 3.22 3.28 2rjpA1 GLN 448 H 0.02 0.58 -0.24 -0.55 8.47 8.29 2rjpA1 GLN 448 HA -0.01 -0.03 0.39 -0.75 4.36 3.96 2rjpA1 GLN 448 HB2 -0.05 0.15 0.07 -0.04 2.15 2.27 2rjpA1 GLN 448 HB3 -0.01 -0.07 0.01 -0.04 2.02 1.91 2rjpA1 GLN 448 HG2 0.04 -0.08 -0.05 -0.04 2.40 2.26 2rjpA1 GLN 448 HG3 0.05 0.29 -0.23 -0.04 2.39 2.45 2rjpA1 GLN 448 HE21 0.04 -0.09 0.01 -0.04 6.97 6.89 2rjpA1 GLN 448 HE22 0.03 0.41 -0.15 -0.04 7.69 7.94 2rjpA1 CYS 449 H 0.03 0.42 -0.29 -0.55 8.50 8.11 2rjpA1 CYS 449 HA 0.19 0.03 0.49 -0.75 4.58 4.53 2rjpA1 CYS 449 HB2 0.06 0.12 -0.06 -0.04 2.97 3.05 2rjpA1 CYS 449 HB3 0.09 -0.01 -0.33 -0.04 2.97 2.69 2rjpA1 GLN 450 H 0.05 0.47 -0.11 -0.55 8.47 8.33 2rjpA1 GLN 450 HA 0.06 0.37 0.46 -0.75 4.36 4.50 2rjpA1 GLN 450 HB2 0.01 0.04 0.23 -0.04 2.15 2.39 2rjpA1 GLN 450 HB3 -0.04 -0.08 -0.10 -0.04 2.02 1.75 2rjpA1 GLN 450 HG2 -0.01 -0.03 0.07 -0.04 2.40 2.38 2rjpA1 GLN 450 HG3 0.02 0.24 0.11 -0.04 2.39 2.72 2rjpA1 GLN 450 HE21 -0.03 -0.09 0.03 -0.04 6.97 6.84 2rjpA1 GLN 450 HE22 -0.05 0.06 0.17 -0.04 7.69 7.83 2rjpA1 LEU 451 H 0.02 0.42 -0.29 -0.55 8.37 7.97 2rjpA1 LEU 451 HA 0.13 0.07 0.32 -0.75 4.35 4.12 2rjpA1 LEU 451 HB2 -0.04 0.04 0.13 -0.04 1.64 1.74 2rjpA1 LEU 451 HB3 -0.03 -0.16 -0.01 -0.04 1.64 1.41 2rjpA1 LEU 451 HG -0.09 0.22 -0.00 -0.04 1.64 1.73 2rjpA1 LEU 451 HD13 -0.42 -0.05 -0.14 -0.04 0.93 0.28 2rjpA1 LEU 451 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.55 2rjpA1 THR 452 H -0.01 0.27 -0.34 -0.55 8.28 7.65 2rjpA1 THR 452 HA -0.29 0.09 0.36 -0.75 4.39 3.79 2rjpA1 THR 452 HB -0.25 0.02 0.11 -0.04 4.32 4.16 2rjpA1 THR 452 HG23 -0.86 0.02 -0.02 -0.04 1.22 0.32 2rjpA1 PHE 453 H 0.13 0.60 0.00 -0.55 8.34 8.51 2rjpA1 PHE 453 HA -0.01 0.18 0.81 -0.75 4.62 4.84 2rjpA1 PHE 453 HB2 -0.00 0.11 0.02 -0.04 3.15 3.25 2rjpA1 PHE 453 HB3 -0.00 -0.06 0.04 -0.04 3.06 3.00 2rjpA1 PHE 453 HD2 -0.04 0.05 -0.03 -0.04 7.28 7.23 2rjpA1 PHE 453 HE2 -0.10 -0.02 -0.12 -0.04 7.38 7.10 2rjpA1 PHE 453 HZ -0.17 -0.19 -0.30 -0.04 7.32 6.62 2rjpA1 GLY 454 H 0.17 0.31 0.03 -0.55 8.43 8.39 2rjpA1 GLY 454 HA2 0.13 0.09 0.33 -0.51 4.01 4.05 2rjpA1 GLY 454 HA3 0.10 0.13 0.89 -0.51 4.01 4.62 2rjpA1 PRO 455 HA -0.09 0.08 0.27 -0.51 4.44 4.19 2rjpA1 PRO 455 HB2 -0.09 0.01 0.00 -0.04 2.28 2.16 2rjpA1 PRO 455 HB3 -0.17 0.06 0.12 -0.04 2.02 1.98 2rjpA1 PRO 455 HG2 -0.07 -0.01 0.07 -0.04 2.03 1.98 2rjpA1 PRO 455 HG3 -0.15 0.07 0.09 -0.04 2.03 2.00 2rjpA1 PRO 455 HD2 -0.05 0.11 0.21 -0.04 3.68 3.91 2rjpA1 PRO 455 HD3 -0.25 0.19 0.22 -0.04 3.65 3.77 2rjpA1 ASP 456 H -0.01 0.12 -0.35 -0.55 8.40 7.61 2rjpA1 ASP 456 HA -0.02 0.12 0.49 -0.75 4.63 4.47 2rjpA1 ASP 456 HB2 -0.01 0.02 -0.03 -0.04 2.71 2.65 2rjpA1 ASP 456 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.68 2rjpA1 SER 457 H 0.03 0.39 -0.50 -0.55 8.46 7.83 2rjpA1 SER 457 HA 0.04 0.07 0.63 -0.75 4.49 4.47 2rjpA1 SER 457 HB2 0.09 -0.02 -0.21 -0.04 3.95 3.77 2rjpA1 SER 457 HB3 0.10 0.08 -0.20 -0.04 3.93 3.87 2rjpA1 ARG 458 H 0.02 0.12 0.18 -0.55 8.46 8.23 2rjpA1 ARG 458 HA 0.03 0.18 0.92 -0.75 4.34 4.72 2rjpA1 ARG 458 HB2 0.03 0.01 0.05 -0.04 1.90 1.94 2rjpA1 ARG 458 HB3 0.03 0.12 0.04 -0.04 1.80 1.95 2rjpA1 ARG 458 HG2 0.02 0.01 -0.02 -0.04 1.67 1.63 2rjpA1 ARG 458 HG3 0.02 -0.08 0.07 -0.04 1.67 1.64 2rjpA1 ARG 458 HD2 0.02 0.16 -0.11 -0.04 3.22 3.25 2rjpA1 ARG 458 HD3 0.02 -0.01 -0.52 -0.04 3.22 2.67 2rjpA1 HIS 459 H 0.09 0.03 0.10 -0.55 8.41 8.09 2rjpA1 HIS 459 HA -0.05 0.16 0.61 -0.75 4.63 4.60 2rjpA1 HIS 459 HB2 -0.14 -0.14 -0.10 -0.04 3.26 2.84 2rjpA1 HIS 459 HB3 -0.08 -0.04 0.05 -0.04 3.20 3.10 2rjpA1 HIS 459 HD2 -0.31 -0.03 0.05 -0.04 6.97 6.63 2rjpA1 HIS 459 HE1 0.20 -0.07 0.02 -0.04 7.75 7.85 2rjpA1 CYS 460 H -0.28 0.72 0.35 -0.55 8.50 8.74 2rjpA1 CYS 460 HA -0.10 0.10 0.66 -0.75 4.58 4.48 2rjpA1 CYS 460 HB2 -0.01 -0.02 -0.23 -0.04 2.97 2.67 2rjpA1 CYS 460 HB3 -0.08 0.09 -0.15 -0.04 2.97 2.78 2rjpA1 PRO 461 HA 0.09 -0.00 0.44 -0.51 4.44 4.46 2rjpA1 PRO 461 HB2 0.01 0.02 -0.07 -0.04 2.28 2.21 2rjpA1 PRO 461 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 2rjpA1 PRO 461 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 2rjpA1 PRO 461 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2rjpA1 PRO 461 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 2rjpA1 PRO 461 HD3 -0.00 0.19 0.16 -0.04 3.65 3.95 2rjpA1 GLN 462 H 0.17 0.12 0.20 -0.55 8.47 8.41 2rjpA1 GLN 462 HA -0.06 0.14 1.00 -0.75 4.36 4.68 2rjpA1 GLN 462 HB2 0.26 -0.09 0.11 -0.04 2.15 2.38 2rjpA1 GLN 462 HB3 0.04 0.18 0.07 -0.04 2.02 2.26 2rjpA1 GLN 462 HG2 -0.13 -0.05 -0.02 -0.04 2.40 2.17 2rjpA1 GLN 462 HG3 0.02 0.24 -0.21 -0.04 2.39 2.39 2rjpA1 GLN 462 HE21 0.58 0.21 0.14 -0.04 6.97 7.86 2rjpA1 GLN 462 HE22 0.22 0.05 0.03 -0.04 7.69 7.95 2rjpA1 LEU 463 H -0.07 0.08 0.09 -0.55 8.37 7.92 2rjpA1 LEU 463 HA -0.01 0.08 0.55 -0.75 4.35 4.21 2rjpA1 LEU 463 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.60 2rjpA1 LEU 463 HB3 -0.05 0.03 -0.09 -0.04 1.64 1.49 2rjpA1 LEU 463 HG -0.03 0.05 0.06 -0.04 1.64 1.69 2rjpA1 LEU 463 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 2rjpA1 LEU 463 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 2rjpA1 PRO 464 HA -0.02 0.18 0.29 -0.51 4.44 4.37 2rjpA1 PRO 464 HB2 -0.03 0.01 0.25 -0.04 2.28 2.47 2rjpA1 PRO 464 HB3 -0.02 0.04 0.10 -0.04 2.02 2.09 2rjpA1 PRO 464 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 2rjpA1 PRO 464 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2rjpA1 PRO 464 HD2 -0.02 0.09 0.09 -0.04 3.68 3.80 2rjpA1 PRO 464 HD3 -0.02 0.04 0.21 -0.04 3.65 3.85 2rjpA1 PRO 465 HA -0.07 0.15 -0.14 -0.51 4.44 3.87 2rjpA1 PRO 465 HB2 -0.03 -0.03 0.17 -0.04 2.28 2.34 2rjpA1 PRO 465 HB3 -0.03 0.04 0.21 -0.04 2.02 2.20 2rjpA1 PRO 465 HG2 0.03 -0.03 0.11 -0.04 2.03 2.09 2rjpA1 PRO 465 HG3 -0.01 -0.01 0.00 -0.04 2.03 1.97 2rjpA1 PRO 465 HD2 -0.01 0.29 0.09 -0.04 3.68 4.02 2rjpA1 PRO 465 HD3 -0.03 -0.06 -0.50 -0.04 3.65 3.01 2rjpA1 PRO 466 HA -0.43 0.09 0.49 -0.51 4.44 4.08 2rjpA1 PRO 466 HB2 -0.49 0.01 -0.01 -0.04 2.28 1.75 2rjpA1 PRO 466 HB3 -0.21 0.06 0.09 -0.04 2.02 1.92 2rjpA1 PRO 466 HG2 -0.19 -0.00 0.04 -0.04 2.03 1.84 2rjpA1 PRO 466 HG3 -0.11 0.09 0.06 -0.04 2.03 2.03 2rjpA1 PRO 466 HD2 -0.12 0.12 0.01 -0.04 3.68 3.66 2rjpA1 PRO 466 HD3 -0.08 0.02 -0.00 -0.04 3.65 3.55 2rjpA1 CYS 467 H -2.14 0.15 0.09 -0.55 8.50 6.05 2rjpA1 CYS 467 HA -1.45 -0.06 0.26 -0.75 4.58 2.57 2rjpA1 CYS 467 HB2 -0.33 0.35 -0.29 -0.04 2.97 2.66 2rjpA1 CYS 467 HB3 -0.23 -0.16 -0.40 -0.04 2.97 2.13 2rjpA1 ALA 468 H -0.27 0.32 -0.62 -0.55 8.40 7.28 2rjpA1 ALA 468 HA -0.05 0.09 0.42 -0.75 4.34 4.04 2rjpA1 ALA 468 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2rjpA1 ALA 469 H 0.14 0.20 -0.11 -0.55 8.40 8.07 2rjpA1 ALA 469 HA 0.29 0.31 0.48 -0.75 4.34 4.67 2rjpA1 ALA 469 HB3 0.30 0.01 -0.18 -0.04 1.41 1.50 2rjpA1 LEU 470 H 0.28 0.67 0.07 -0.55 8.37 8.84 2rjpA1 LEU 470 HA 0.53 0.04 0.65 -0.75 4.35 4.82 2rjpA1 LEU 470 HB2 0.24 -0.00 -0.14 -0.04 1.64 1.70 2rjpA1 LEU 470 HB3 0.12 -0.02 0.06 -0.04 1.64 1.76 2rjpA1 LEU 470 HG 0.07 0.04 -0.28 -0.04 1.64 1.43 2rjpA1 LEU 470 HD13 -0.39 -0.01 0.01 -0.04 0.93 0.50 2rjpA1 LEU 470 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.67 2rjpA1 TRP 471 H 0.42 0.22 0.23 -0.55 7.97 8.28 2rjpA1 TRP 471 HA -0.04 0.34 1.07 -0.75 4.62 5.23 2rjpA1 TRP 471 HB2 -0.05 0.06 0.11 -0.04 3.23 3.31 2rjpA1 TRP 471 HB3 -0.10 -0.04 -0.00 -0.04 3.23 3.05 2rjpA1 TRP 471 HD1 0.15 0.18 -0.27 -0.04 7.22 7.23 2rjpA1 TRP 471 HE1 0.08 0.00 -0.14 -0.04 10.20 10.10 2rjpA1 TRP 471 HE3 -0.10 -0.09 -0.25 -0.04 7.59 7.12 2rjpA1 TRP 471 HZ2 0.04 0.00 -0.08 -0.04 7.44 7.36 2rjpA1 TRP 471 HZ3 -0.07 0.09 -0.23 -0.04 7.13 6.88 2rjpA1 TRP 471 HH2 -0.01 -0.00 -0.07 -0.04 7.19 7.06 2rjpA1 CYS 472 H -0.12 0.70 0.43 -0.55 8.50 8.96 2rjpA1 CYS 472 HA -0.06 0.14 1.02 -0.75 4.58 4.92 2rjpA1 CYS 472 HB2 -0.62 0.01 -0.02 -0.04 2.97 2.29 2rjpA1 CYS 472 HB3 -0.10 0.07 -0.01 -0.04 2.97 2.89 2rjpA1 SER 473 H -0.05 0.56 0.30 -0.55 8.46 8.72 2rjpA1 SER 473 HA -0.07 0.26 0.77 -0.75 4.49 4.70 2rjpA1 SER 473 HB2 -0.02 -0.01 0.19 -0.04 3.95 4.08 2rjpA1 SER 473 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 2rjpA1 GLY 474 H -0.09 0.40 0.40 -0.55 8.43 8.59 2rjpA1 GLY 474 HA2 0.04 0.10 0.37 -0.51 4.01 4.00 2rjpA1 GLY 474 HA3 -0.06 0.05 0.25 -0.51 4.01 3.75 2rjpA1 HIS 475 H 0.09 0.23 0.06 -0.55 8.41 8.25 2rjpA1 HIS 475 HA -0.03 0.30 0.97 -0.75 4.63 5.11 2rjpA1 HIS 475 HB2 -0.02 0.01 0.01 -0.04 3.26 3.21 2rjpA1 HIS 475 HB3 -0.04 -0.07 -0.10 -0.04 3.20 2.94 2rjpA1 HIS 475 HD2 -0.03 -0.06 -0.34 -0.04 6.97 6.49 2rjpA1 HIS 475 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.64 2rjpA1 LEU 476 H -0.08 0.55 0.12 -0.55 8.37 8.42 2rjpA1 LEU 476 HA -0.02 0.12 0.91 -0.75 4.35 4.60 2rjpA1 LEU 476 HB2 -0.01 0.03 -0.12 -0.04 1.64 1.49 2rjpA1 LEU 476 HB3 -0.02 0.06 0.09 -0.04 1.64 1.72 2rjpA1 LEU 476 HG -0.01 0.00 -0.17 -0.04 1.64 1.42 2rjpA1 LEU 476 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2rjpA1 LEU 476 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 2rjpA1 ASN 477 H -0.07 0.20 0.09 -0.55 8.53 8.21 2rjpA1 ASN 477 HA -0.10 0.03 0.33 -0.75 4.76 4.27 2rjpA1 ASN 477 HB2 -0.17 0.28 0.09 -0.04 2.88 3.04 2rjpA1 ASN 477 HB3 -0.13 0.00 0.17 -0.04 2.79 2.80 2rjpA1 ASN 477 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 2rjpA1 ASN 477 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 2rjpA1 GLY 478 H -0.17 0.02 -0.44 -0.55 8.43 7.30 2rjpA1 GLY 478 HA2 -0.03 -0.01 0.20 -0.51 4.01 3.66 2rjpA1 GLY 478 HA3 -0.14 0.20 0.77 -0.51 4.01 4.34 2rjpA1 HIS 479 H -0.41 0.22 -0.09 -0.55 8.41 7.58 2rjpA1 HIS 479 HA 0.02 0.12 0.58 -0.75 4.63 4.60 2rjpA1 HIS 479 HB2 -0.05 0.13 0.02 -0.04 3.26 3.32 2rjpA1 HIS 479 HB3 -0.01 0.01 0.14 -0.04 3.20 3.29 2rjpA1 HIS 479 HD2 -0.03 0.05 -0.01 -0.04 6.97 6.94 2rjpA1 HIS 479 HE1 0.00 0.00 -0.08 -0.04 7.75 7.63 2rjpA1 ALA 480 H -0.06 0.08 0.15 -0.55 8.40 8.03 2rjpA1 ALA 480 HA -0.66 0.23 0.57 -0.75 4.34 3.72 2rjpA1 ALA 480 HB3 -0.13 -0.00 0.13 -0.04 1.41 1.37 2rjpA1 MET 481 H -0.17 0.38 0.44 -0.55 8.47 8.57 2rjpA1 MET 481 HA -0.04 0.06 0.51 -0.75 4.52 4.30 2rjpA1 MET 481 HB2 -0.01 0.03 0.10 -0.04 2.15 2.22 2rjpA1 MET 481 HB3 -0.02 0.12 0.02 -0.04 2.03 2.11 2rjpA1 MET 481 HG2 -0.07 -0.03 -0.20 -0.04 2.63 2.28 2rjpA1 MET 481 HG3 -0.10 0.02 -0.16 -0.04 2.56 2.28 2rjpA1 MET 481 HE3 -0.07 -0.03 -0.31 -0.04 2.10 1.64 2rjpA1 CYS 482 H 0.02 0.15 0.18 -0.55 8.50 8.30 2rjpA1 CYS 482 HA 0.00 0.40 1.10 -0.75 4.58 5.33 2rjpA1 CYS 482 HB2 0.06 -0.03 0.03 -0.04 2.97 2.99 2rjpA1 CYS 482 HB3 0.32 -0.02 0.01 -0.04 2.97 3.24 2rjpA1 GLN 483 H 0.05 0.32 0.37 -0.55 8.47 8.67 2rjpA1 GLN 483 HA -0.16 0.11 0.73 -0.75 4.36 4.29 2rjpA1 GLN 483 HB2 -0.34 0.05 -0.32 -0.04 2.15 1.49 2rjpA1 GLN 483 HB3 -1.02 -0.03 -0.14 -0.04 2.02 0.79 2rjpA1 GLN 483 HG2 -0.26 -0.02 -0.05 -0.04 2.40 2.03 2rjpA1 GLN 483 HG3 -0.15 0.00 -0.11 -0.04 2.39 2.09 2rjpA1 GLN 483 HE21 0.13 0.02 -0.05 -0.04 6.97 7.03 2rjpA1 GLN 483 HE22 0.09 -0.01 -0.06 -0.04 7.69 7.66 2rjpA1 THR 484 H -0.38 0.29 0.20 -0.55 8.28 7.84 2rjpA1 THR 484 HA -0.33 0.16 0.73 -0.75 4.39 4.19 2rjpA1 THR 484 HB -2.35 0.06 -0.21 -0.04 4.32 1.78 2rjpA1 THR 484 HG23 -1.53 0.00 -0.10 -0.04 1.22 -0.44 2rjpA1 LYS 485 H -0.04 0.22 0.17 -0.55 8.42 8.22 2rjpA1 LYS 485 HA -0.08 0.24 0.85 -0.75 4.32 4.58 2rjpA1 LYS 485 HB2 -0.08 -0.02 0.14 -0.04 1.87 1.87 2rjpA1 LYS 485 HB3 -0.06 0.02 0.22 -0.04 1.79 1.93 2rjpA1 LYS 485 HG2 -0.05 0.04 0.07 -0.04 1.46 1.48 2rjpA1 LYS 485 HG3 -0.17 -0.01 -0.06 -0.04 1.46 1.18 2rjpA1 LYS 485 HD2 -0.24 0.06 0.07 -0.04 1.69 1.53 2rjpA1 LYS 485 HD3 -0.12 -0.02 0.06 -0.04 1.68 1.57 2rjpA1 LYS 485 HE2 -0.11 -0.03 0.02 -0.04 2.99 2.82 2rjpA1 LYS 485 HE3 -0.32 0.02 -0.01 -0.04 2.99 2.65 2rjpA1 HIS 486 H -0.44 0.05 -0.12 -0.55 8.41 7.36 2rjpA1 HIS 486 HA -0.06 0.02 0.25 -0.75 4.63 4.08 2rjpA1 HIS 486 HB2 -0.01 0.15 -0.23 -0.04 3.26 3.14 2rjpA1 HIS 486 HB3 0.10 0.03 0.13 -0.04 3.20 3.41 2rjpA1 HIS 486 HD2 0.10 0.02 -0.04 -0.04 6.97 7.00 2rjpA1 HIS 486 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 2rjpA1 SER 487 H 0.02 -0.08 -0.49 -0.55 8.46 7.36 2rjpA1 SER 487 HA 0.01 0.18 0.59 -0.75 4.49 4.52 2rjpA1 SER 487 HB2 0.05 0.01 0.06 -0.04 3.95 4.03 2rjpA1 SER 487 HB3 0.00 0.01 0.02 -0.04 3.93 3.93 2rjpA1 PRO 488 HA 0.29 0.17 0.26 -0.51 4.44 4.65 2rjpA1 PRO 488 HB2 0.20 0.11 -0.04 -0.04 2.28 2.51 2rjpA1 PRO 488 HB3 0.22 0.10 0.12 -0.04 2.02 2.43 2rjpA1 PRO 488 HG2 0.26 -0.08 -0.04 -0.04 2.03 2.13 2rjpA1 PRO 488 HG3 0.16 0.01 0.03 -0.04 2.03 2.19 2rjpA1 PRO 488 HD2 0.06 -0.02 0.21 -0.04 3.68 3.90 2rjpA1 PRO 488 HD3 -0.00 0.23 0.20 -0.04 3.65 4.03 2rjpA1 TRP 489 H 0.54 0.27 -0.03 -0.55 7.97 8.20 2rjpA1 TRP 489 HA 0.07 -0.01 0.50 -0.75 4.62 4.43 2rjpA1 TRP 489 HB2 0.05 -0.01 0.03 -0.04 3.23 3.26 2rjpA1 TRP 489 HB3 0.04 0.03 0.03 -0.04 3.23 3.28 2rjpA1 TRP 489 HD1 0.13 -0.02 -0.38 -0.04 7.22 6.91 2rjpA1 TRP 489 HE1 0.27 0.32 -0.11 -0.04 10.20 10.64 2rjpA1 TRP 489 HE3 -0.02 0.06 -0.06 -0.04 7.59 7.53 2rjpA1 TRP 489 HZ2 0.32 0.10 0.07 -0.04 7.44 7.88 2rjpA1 TRP 489 HZ3 -0.05 0.26 0.11 -0.04 7.13 7.40 2rjpA1 TRP 489 HH2 0.03 0.04 0.05 -0.04 7.19 7.27 2rjpA1 ALA 490 H 0.17 0.07 0.06 -0.55 8.40 8.15 2rjpA1 ALA 490 HA 0.17 0.08 0.38 -0.75 4.34 4.22 2rjpA1 ALA 490 HB3 0.11 0.00 -0.05 -0.04 1.41 1.43 2rjpA1 ASP 491 H 0.19 0.13 0.14 -0.55 8.40 8.31 2rjpA1 ASP 491 HA 0.06 0.22 0.53 -0.75 4.63 4.69 2rjpA1 ASP 491 HB2 0.27 -0.04 0.21 -0.04 2.71 3.11 2rjpA1 ASP 491 HB3 0.24 0.09 0.06 -0.04 2.70 3.05 2rjpA1 GLY 492 H -0.12 0.77 0.34 -0.55 8.43 8.86 2rjpA1 GLY 492 HA2 -0.45 0.05 0.22 -0.51 4.01 3.31 2rjpA1 GLY 492 HA3 -0.21 0.01 0.49 -0.51 4.01 3.80 2rjpA1 THR 493 H 0.08 0.38 -0.11 -0.55 8.28 8.08 2rjpA1 THR 493 HA 0.07 0.36 0.58 -0.75 4.39 4.65 2rjpA1 THR 493 HB 0.38 -0.10 0.09 -0.04 4.32 4.66 2rjpA1 THR 493 HG23 -0.01 0.04 0.06 -0.04 1.22 1.27 2rjpA1 PRO 494 HA 0.04 0.27 0.70 -0.51 4.44 4.94 2rjpA1 PRO 494 HB2 0.05 -0.09 0.12 -0.04 2.28 2.32 2rjpA1 PRO 494 HB3 0.04 0.10 0.17 -0.04 2.02 2.28 2rjpA1 PRO 494 HG2 0.02 -0.04 0.16 -0.04 2.03 2.13 2rjpA1 PRO 494 HG3 0.02 0.09 0.16 -0.04 2.03 2.26 2rjpA1 PRO 494 HD2 0.03 -0.03 0.33 -0.04 3.68 3.97 2rjpA1 PRO 494 HD3 0.03 0.39 0.34 -0.04 3.65 4.37 2rjpA1 CYS 495 H 0.04 0.56 0.16 -0.55 8.50 8.71 2rjpA1 CYS 495 HA 0.24 0.11 0.58 -0.75 4.58 4.76 2rjpA1 CYS 495 HB2 -0.12 -0.04 0.08 -0.04 2.97 2.85 2rjpA1 CYS 495 HB3 0.01 0.02 -0.15 -0.04 2.97 2.81 2rjpA1 GLY 496 H 0.04 0.24 0.10 -0.55 8.43 8.26 2rjpA1 GLY 496 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 2rjpA1 GLY 496 HA3 -0.02 0.13 0.43 -0.51 4.01 4.03 2rjpA1 PRO 497 HA 0.02 0.06 0.35 -0.51 4.44 4.36 2rjpA1 PRO 497 HB2 0.03 -0.07 0.16 -0.04 2.28 2.36 2rjpA1 PRO 497 HB3 0.03 0.05 0.10 -0.04 2.02 2.15 2rjpA1 PRO 497 HG2 0.02 0.05 0.09 -0.04 2.03 2.16 2rjpA1 PRO 497 HG3 0.02 0.05 0.11 -0.04 2.03 2.16 2rjpA1 PRO 497 HD2 0.00 0.14 0.15 -0.04 3.68 3.93 2rjpA1 PRO 497 HD3 0.01 0.12 0.20 -0.04 3.65 3.95 2rjpA1 ALA 498 H 0.03 0.09 -0.09 -0.55 8.40 7.89 2rjpA1 ALA 498 HA 0.03 0.26 0.94 -0.75 4.34 4.80 2rjpA1 ALA 498 HB3 0.08 -0.00 0.10 -0.04 1.41 1.54 2rjpA1 GLN 499 H -0.02 0.47 -0.38 -0.55 8.47 7.99 2rjpA1 GLN 499 HA -0.11 0.30 0.96 -0.75 4.36 4.75 2rjpA1 GLN 499 HB2 -0.11 -0.12 -0.37 -0.04 2.15 1.51 2rjpA1 GLN 499 HB3 -0.20 0.10 -0.32 -0.04 2.02 1.57 2rjpA1 GLN 499 HG2 -0.80 0.04 -0.41 -0.04 2.40 1.19 2rjpA1 GLN 499 HG3 -0.21 -0.20 -0.70 -0.04 2.39 1.24 2rjpA1 GLN 499 HE21 -0.03 0.04 -0.06 -0.04 6.97 6.89 2rjpA1 GLN 499 HE22 -0.02 -0.18 -0.15 -0.04 7.69 7.29 2rjpA1 ALA 500 H -0.09 0.61 0.24 -0.55 8.40 8.61 2rjpA1 ALA 500 HA -0.02 0.18 0.64 -0.75 4.34 4.39 2rjpA1 ALA 500 HB3 -0.11 -0.02 -0.24 -0.04 1.41 0.99 2rjpA1 CYS 501 H 0.02 0.56 0.10 -0.55 8.50 8.64 2rjpA1 CYS 501 HA -0.07 0.25 0.54 -0.75 4.58 4.54 2rjpA1 CYS 501 HB2 0.13 0.03 0.07 -0.04 2.97 3.16 2rjpA1 CYS 501 HB3 0.03 -0.03 -0.14 -0.04 2.97 2.79 2rjpA1 MET 502 H -0.05 0.71 0.29 -0.55 8.47 8.88 2rjpA1 MET 502 HA 0.00 0.02 0.71 -0.75 4.52 4.50 2rjpA1 MET 502 HB2 -0.03 0.01 0.14 -0.04 2.15 2.23 2rjpA1 MET 502 HB3 0.01 0.03 0.05 -0.04 2.03 2.08 2rjpA1 MET 502 HG2 -0.14 0.06 -0.69 -0.04 2.63 1.82 2rjpA1 MET 502 HG3 -0.07 -0.01 -0.13 -0.04 2.56 2.31 2rjpA1 MET 502 HE3 0.14 -0.01 0.07 -0.04 2.10 2.26 2rjpA1 GLY 503 H 0.05 0.15 0.08 -0.55 8.43 8.16 2rjpA1 GLY 503 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 2rjpA1 GLY 503 HA3 -0.01 0.10 0.41 -0.51 4.01 4.00 2rjpA1 GLY 504 H 0.02 0.01 -0.29 -0.55 8.43 7.62 2rjpA1 GLY 504 HA2 -0.00 0.19 0.12 -0.51 4.01 3.81 2rjpA1 GLY 504 HA3 0.01 0.17 0.55 -0.51 4.01 4.23 2rjpA1 ARG 505 H -0.05 0.24 -0.34 -0.55 8.46 7.75 2rjpA1 ARG 505 HA -0.11 0.25 0.87 -0.75 4.34 4.59 2rjpA1 ARG 505 HB2 -0.05 0.05 -0.01 -0.04 1.90 1.85 2rjpA1 ARG 505 HB3 -0.06 -0.01 -0.07 -0.04 1.80 1.61 2rjpA1 ARG 505 HG2 -0.06 0.03 -0.12 -0.04 1.67 1.48 2rjpA1 ARG 505 HG3 -0.05 0.05 -0.37 -0.04 1.67 1.25 2rjpA1 ARG 505 HD2 -0.03 -0.00 -0.05 -0.04 3.22 3.10 2rjpA1 ARG 505 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 2rjpA1 CYS 506 H -0.13 0.23 0.02 -0.55 8.50 8.08 2rjpA1 CYS 506 HA -0.13 0.10 0.51 -0.75 4.58 4.30 2rjpA1 CYS 506 HB2 -0.21 0.01 -0.10 -0.04 2.97 2.64 2rjpA1 CYS 506 HB3 -0.14 -0.00 0.13 -0.04 2.97 2.92 2rjpA1 LEU 507 H -0.09 0.48 0.21 -0.55 8.37 8.43 2rjpA1 LEU 507 HA -0.06 0.15 0.75 -0.75 4.35 4.43 2rjpA1 LEU 507 HB2 -0.04 0.06 0.03 -0.04 1.64 1.64 2rjpA1 LEU 507 HB3 0.01 -0.08 0.06 -0.04 1.64 1.59 2rjpA1 LEU 507 HG -0.04 0.04 -0.16 -0.04 1.64 1.44 2rjpA1 LEU 507 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.87 2rjpA1 LEU 507 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 2rjpA1 HIS 508 H 0.11 0.14 0.06 -0.55 8.41 8.17 2rjpA1 HIS 508 HA -0.01 0.28 0.63 -0.75 4.63 4.77 2rjpA1 HIS 508 HB2 -0.00 -0.02 0.10 -0.04 3.26 3.30 2rjpA1 HIS 508 HB3 -0.00 0.05 0.09 -0.04 3.20 3.29 2rjpA1 HIS 508 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.92 2rjpA1 HIS 508 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.60