REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a2a_1_B DATA FIRST_RESID 226 DATA SEQUENCE RQLLRLKQMN VQLAAKIQHL EFSCSEKEQE IERLNKLLRQ H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 226 R HA 0.000 nan 4.340 nan 0.000 0.208 226 R C 0.000 176.300 176.300 -0.000 0.000 0.893 226 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 226 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 227 Q N 1.069 120.869 119.800 -0.000 0.000 2.302 227 Q HA 0.131 4.470 4.340 -0.002 0.000 0.202 227 Q C 1.437 177.437 176.000 0.000 0.000 0.936 227 Q CA 0.556 56.359 55.803 0.000 0.000 0.886 227 Q CB 0.479 29.218 28.738 0.000 0.000 0.986 227 Q HN 0.229 nan 8.270 nan 0.000 0.487 228 L N 0.971 122.195 121.223 0.000 0.000 2.749 228 L HA 0.011 4.350 4.340 -0.002 0.000 0.245 228 L C 0.828 177.699 176.870 0.000 0.000 1.156 228 L CA 0.796 55.637 54.840 0.000 0.000 0.890 228 L CB 0.068 42.127 42.059 0.000 0.000 1.036 228 L HN 0.399 nan 8.230 nan 0.000 0.441 229 L N -5.305 115.918 121.223 0.000 0.000 4.470 229 L HA 0.280 4.619 4.340 -0.002 0.000 0.444 229 L C 1.322 178.192 176.870 -0.001 0.000 1.083 229 L CA -0.190 54.650 54.840 -0.000 0.000 1.613 229 L CB -0.695 41.364 42.059 -0.000 0.000 1.591 229 L HN 0.022 nan 8.230 nan 0.000 0.608 230 R N 0.449 120.949 120.500 -0.001 0.000 2.307 230 R HA -0.301 4.038 4.340 -0.002 0.000 0.186 230 R C 1.591 177.891 176.300 0.000 0.000 1.049 230 R CA 3.218 59.318 56.100 -0.000 0.000 0.295 230 R CB -0.891 29.409 30.300 -0.000 0.000 0.655 230 R HN 0.469 nan 8.270 nan 0.000 0.236 231 L N 0.472 121.696 121.223 0.000 0.000 2.072 231 L HA -0.085 4.254 4.340 -0.002 0.000 0.205 231 L C 2.353 179.223 176.870 0.001 0.000 1.079 231 L CA 1.816 56.657 54.840 0.001 0.000 0.752 231 L CB -1.043 41.017 42.059 0.001 0.000 0.906 231 L HN 0.368 nan 8.230 nan 0.000 0.436 232 K N -0.473 119.928 120.400 0.001 0.000 2.009 232 K HA -0.250 4.069 4.320 -0.002 0.000 0.210 232 K C 2.019 178.619 176.600 0.000 0.000 1.049 232 K CA 1.532 57.820 56.287 0.001 0.000 0.929 232 K CB -0.161 32.339 32.500 0.000 0.000 0.714 232 K HN 0.302 nan 8.250 nan 0.000 0.440 233 Q N 0.288 120.087 119.800 -0.000 0.000 2.061 233 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 233 Q C 2.175 178.175 176.000 -0.001 0.000 0.984 233 Q CA 1.411 57.213 55.803 -0.001 0.000 0.846 233 Q CB 0.050 28.787 28.738 -0.002 0.000 0.902 233 Q HN 0.229 nan 8.270 nan 0.000 0.421 234 M N 0.802 120.402 119.600 0.000 0.000 2.175 234 M HA -0.151 4.328 4.480 -0.002 0.000 0.264 234 M C 1.858 178.159 176.300 0.003 0.000 1.063 234 M CA 1.236 56.536 55.300 0.001 0.000 1.119 234 M CB -1.095 31.506 32.600 0.001 0.000 1.377 234 M HN 0.367 nan 8.290 nan 0.000 0.415 235 N N 0.107 118.809 118.700 0.003 0.000 2.166 235 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 235 N C 1.538 177.051 175.510 0.005 0.000 1.019 235 N CA 1.378 54.431 53.050 0.004 0.000 0.856 235 N CB 0.199 38.688 38.487 0.004 0.000 0.993 235 N HN 0.160 nan 8.380 nan 0.000 0.426 236 V N 1.551 121.467 119.914 0.003 0.000 2.343 236 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 236 V C 2.381 178.477 176.094 0.003 0.000 1.051 236 V CA 1.632 63.934 62.300 0.003 0.000 1.036 236 V CB -0.546 31.277 31.823 -0.000 0.000 0.654 236 V HN 0.378 nan 8.190 nan 0.000 0.451 237 Q N -0.439 119.361 119.800 0.001 0.000 2.079 237 Q HA -0.123 4.216 4.340 -0.002 0.000 0.200 237 Q C 2.287 178.291 176.000 0.006 0.000 0.974 237 Q CA 1.471 57.275 55.803 0.000 0.000 0.840 237 Q CB -0.237 28.499 28.738 -0.002 0.000 0.898 237 Q HN 0.528 nan 8.270 nan 0.000 0.430 238 L N 0.140 121.368 121.223 0.009 0.000 2.056 238 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 238 L C 2.499 179.381 176.870 0.020 0.000 1.078 238 L CA 0.898 55.746 54.840 0.014 0.000 0.749 238 L CB -0.539 41.527 42.059 0.012 0.000 0.901 238 L HN 0.215 nan 8.230 nan 0.000 0.433 239 A N -0.009 122.821 122.820 0.017 0.000 1.933 239 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 239 A C 2.520 180.120 177.584 0.027 0.000 1.175 239 A CA 1.646 53.695 52.037 0.020 0.000 0.628 239 A CB -0.628 18.380 19.000 0.015 0.000 0.814 239 A HN 0.398 nan 8.150 nan 0.000 0.444 240 A N 0.017 122.851 122.820 0.023 0.000 1.877 240 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 240 A C 2.077 179.695 177.584 0.056 0.000 1.186 240 A CA 2.287 54.341 52.037 0.028 0.000 0.620 240 A CB -0.442 18.564 19.000 0.009 0.000 0.822 240 A HN 0.455 nan 8.150 nan 0.000 0.443 241 K N 0.225 120.654 120.400 0.047 0.000 2.063 241 K HA -0.060 4.259 4.320 -0.002 0.000 0.208 241 K C 1.631 178.292 176.600 0.102 0.000 1.048 241 K CA 1.637 57.968 56.287 0.072 0.000 0.928 241 K CB -0.540 31.986 32.500 0.043 0.000 0.713 241 K HN 0.521 nan 8.250 nan 0.000 0.442 242 I N 0.287 120.898 120.570 0.069 0.000 2.127 242 I HA -0.322 3.847 4.170 -0.002 0.000 0.241 242 I C 2.506 178.669 176.117 0.077 0.000 1.075 242 I CA 1.512 62.849 61.300 0.063 0.000 1.334 242 I CB -0.339 37.686 38.000 0.042 0.000 1.040 242 I HN 0.316 nan 8.210 nan 0.000 0.405 243 Q N 0.238 120.083 119.800 0.076 0.000 2.112 243 Q HA -0.305 4.034 4.340 -0.002 0.000 0.206 243 Q C 2.133 178.202 176.000 0.115 0.000 0.987 243 Q CA 2.027 57.878 55.803 0.079 0.000 0.858 243 Q CB -0.305 28.465 28.738 0.055 0.000 0.905 243 Q HN 0.527 nan 8.270 nan 0.000 0.420 244 H N -0.830 118.272 119.070 0.053 0.000 2.353 244 H HA -0.052 4.503 4.556 -0.001 0.000 0.300 244 H C 1.616 177.021 175.328 0.127 0.000 1.090 244 H CA 1.869 57.967 56.048 0.083 0.000 1.327 244 H CB -0.092 29.699 29.762 0.049 0.000 1.383 244 H HN 0.261 nan 8.280 nan 0.000 0.508 245 L N 0.027 121.313 121.223 0.104 0.000 2.056 245 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 245 L C 2.440 179.319 176.870 0.016 0.000 1.078 245 L CA 1.501 56.370 54.840 0.048 0.000 0.749 245 L CB -0.370 41.732 42.059 0.072 0.000 0.901 245 L HN 0.411 nan 8.230 nan 0.000 0.433 246 E N -0.359 119.867 120.200 0.044 0.000 2.085 246 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 246 E C 2.048 178.676 176.600 0.046 0.000 0.994 246 E CA 1.503 57.926 56.400 0.039 0.000 0.801 246 E CB -0.206 29.528 29.700 0.056 0.000 0.743 246 E HN 0.359 nan 8.360 nan 0.000 0.453 247 F N 1.379 121.274 119.950 -0.091 0.000 2.102 247 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 247 F C 2.713 178.433 175.800 -0.134 0.000 1.105 247 F CA 1.684 59.617 58.000 -0.112 0.000 1.239 247 F CB -0.426 38.490 39.000 -0.139 0.000 0.991 247 F HN -0.100 nan 8.300 nan 0.000 0.474 248 S N -0.851 114.755 115.700 -0.156 0.000 2.382 248 S HA -0.237 4.232 4.470 -0.002 0.000 0.228 248 S C 2.345 176.836 174.600 -0.182 0.000 1.027 248 S CA 1.720 59.797 58.200 -0.205 0.000 0.991 248 S CB -1.181 61.934 63.200 -0.141 0.000 0.823 248 S HN 0.549 nan 8.310 nan 0.000 0.469 249 C N 1.470 120.697 119.300 -0.122 0.000 2.440 249 C HA 0.033 4.492 4.460 -0.002 0.000 0.278 249 C C 3.331 178.245 174.990 -0.127 0.000 1.295 249 C CA 1.271 60.232 59.018 -0.094 0.000 1.738 249 C CB -1.358 26.352 27.740 -0.050 0.000 1.987 249 C HN 0.867 nan 8.230 nan 0.000 0.492 250 S N -0.073 115.521 115.700 -0.176 0.000 2.446 250 S HA -0.105 4.364 4.470 -0.002 0.000 0.225 250 S C 1.719 176.175 174.600 -0.241 0.000 1.016 250 S CA 1.354 59.452 58.200 -0.171 0.000 0.943 250 S CB -0.497 62.624 63.200 -0.132 0.000 0.786 250 S HN 0.726 nan 8.310 nan 0.000 0.508 251 E N 1.321 121.288 120.200 -0.388 0.000 2.058 251 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 251 E C 2.025 178.506 176.600 -0.199 0.000 0.997 251 E CA 1.285 57.464 56.400 -0.370 0.000 0.801 251 E CB -0.073 29.334 29.700 -0.488 0.000 0.746 251 E HN 0.563 nan 8.360 nan 0.000 0.450 252 K N 0.043 120.346 120.400 -0.162 0.000 2.103 252 K HA -0.162 4.157 4.320 -0.002 0.000 0.204 252 K C 2.198 178.750 176.600 -0.080 0.000 1.052 252 K CA 1.237 57.464 56.287 -0.101 0.000 0.945 252 K CB -0.072 32.381 32.500 -0.079 0.000 0.722 252 K HN 0.027 nan 8.250 nan 0.000 0.443 253 E N 1.815 121.965 120.200 -0.084 0.000 2.077 253 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 253 E C 2.029 178.594 176.600 -0.059 0.000 0.989 253 E CA 1.501 57.864 56.400 -0.062 0.000 0.800 253 E CB -0.094 29.571 29.700 -0.058 0.000 0.746 253 E HN 0.272 nan 8.360 nan 0.000 0.452 254 Q N 0.285 120.040 119.800 -0.076 0.000 2.084 254 Q HA -0.263 4.076 4.340 -0.002 0.000 0.202 254 Q C 2.187 178.156 176.000 -0.052 0.000 0.978 254 Q CA 1.963 57.728 55.803 -0.064 0.000 0.844 254 Q CB -0.235 28.453 28.738 -0.082 0.000 0.898 254 Q HN 0.471 nan 8.270 nan 0.000 0.426 255 E N 0.244 120.408 120.200 -0.060 0.000 2.077 255 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 255 E C 2.023 178.604 176.600 -0.031 0.000 0.989 255 E CA 1.281 57.655 56.400 -0.044 0.000 0.800 255 E CB -0.202 29.469 29.700 -0.048 0.000 0.746 255 E HN 0.512 nan 8.360 nan 0.000 0.452 256 I N 1.239 121.790 120.570 -0.033 0.000 2.208 256 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 256 I C 2.321 178.428 176.117 -0.017 0.000 1.097 256 I CA 1.608 62.894 61.300 -0.023 0.000 1.363 256 I CB -0.258 37.727 38.000 -0.025 0.000 1.051 256 I HN 0.194 nan 8.210 nan 0.000 0.413 257 E N 0.241 120.429 120.200 -0.020 0.000 2.118 257 E HA -0.284 4.065 4.350 -0.002 0.000 0.195 257 E C 2.265 178.861 176.600 -0.007 0.000 0.992 257 E CA 1.158 57.550 56.400 -0.014 0.000 0.804 257 E CB -0.221 29.469 29.700 -0.017 0.000 0.741 257 E HN 0.431 nan 8.360 nan 0.000 0.458 258 R N 1.202 121.696 120.500 -0.009 0.000 2.075 258 R HA -0.126 4.213 4.340 -0.002 0.000 0.232 258 R C 2.252 178.556 176.300 0.007 0.000 1.126 258 R CA 1.059 57.158 56.100 -0.001 0.000 0.963 258 R CB -0.238 30.058 30.300 -0.007 0.000 0.858 258 R HN 0.149 nan 8.270 nan 0.000 0.435 259 L N 0.975 122.198 121.223 0.001 0.000 2.056 259 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 259 L C 2.193 179.071 176.870 0.013 0.000 1.078 259 L CA 1.058 55.902 54.840 0.007 0.000 0.749 259 L CB -0.755 41.304 42.059 -0.000 0.000 0.901 259 L HN 0.266 nan 8.230 nan 0.000 0.433 260 N N 0.595 119.298 118.700 0.005 0.000 2.104 260 N HA -0.221 4.518 4.740 -0.002 0.000 0.190 260 N C 1.810 177.326 175.510 0.010 0.000 1.024 260 N CA 1.368 54.421 53.050 0.004 0.000 0.853 260 N CB -0.172 38.314 38.487 -0.003 0.000 1.008 260 N HN 0.342 nan 8.380 nan 0.000 0.424 261 K N 0.519 120.927 120.400 0.014 0.000 2.025 261 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 261 K C 1.985 178.616 176.600 0.052 0.000 1.049 261 K CA 0.673 56.971 56.287 0.019 0.000 0.933 261 K CB -0.205 32.307 32.500 0.020 0.000 0.714 261 K HN -0.043 nan 8.250 nan 0.000 0.438 262 L N 1.262 122.534 121.223 0.082 0.000 2.043 262 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 262 L C 2.118 179.089 176.870 0.168 0.000 1.075 262 L CA 1.437 56.373 54.840 0.161 0.000 0.752 262 L CB -0.590 41.519 42.059 0.084 0.000 0.891 262 L HN 0.259 nan 8.230 nan 0.000 0.432 263 L N -0.925 120.342 121.223 0.074 0.000 2.095 263 L HA -0.061 4.278 4.340 -0.002 0.000 0.204 263 L C 2.653 179.533 176.870 0.015 0.000 1.080 263 L CA 1.519 56.389 54.840 0.049 0.000 0.759 263 L CB -0.773 41.301 42.059 0.025 0.000 0.914 263 L HN 0.238 nan 8.230 nan 0.000 0.439 264 R N -1.129 119.367 120.500 -0.008 0.000 2.148 264 R HA -0.114 4.225 4.340 -0.002 0.000 0.223 264 R C 1.934 178.175 176.300 -0.099 0.000 1.088 264 R CA 0.884 56.961 56.100 -0.039 0.000 0.985 264 R CB -0.057 30.224 30.300 -0.032 0.000 0.880 264 R HN 0.483 nan 8.270 nan 0.000 0.451 265 Q N -0.004 119.699 119.800 -0.162 0.000 2.396 265 Q HA -0.002 4.337 4.340 -0.002 0.000 0.209 265 Q C -0.221 175.183 176.000 -0.994 0.000 0.906 265 Q CA 0.626 56.173 55.803 -0.427 0.000 0.927 265 Q CB 0.705 29.241 28.738 -0.336 0.000 1.069 265 Q HN 0.425 nan 8.270 nan 0.000 0.523 266 H N 0.000 119.068 119.070 -0.004 0.000 0.000 266 H HA 0.000 4.555 4.556 -0.002 0.000 0.000 266 H CA 0.000 56.046 56.048 -0.004 0.000 0.000 266 H CB 0.000 29.760 29.762 -0.004 0.000 0.000 266 H HN 0.000 nan 8.280 nan 0.000 0.000