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 3l9k_1_Z DATA FIRST_RESID 221 DATA SEQUENCE LSEEQKQMII LSENFQRFVV RAGRVIERAL SENVDIYT 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 221 L HA 0.000 nan 4.340 nan 0.000 0.249 221 L C 0.000 176.866 176.870 -0.008 0.000 1.165 221 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 221 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 222 S N 0.110 115.804 115.700 -0.010 0.000 2.598 222 S HA 0.025 4.495 4.470 0.000 0.000 0.256 222 S C 0.851 175.442 174.600 -0.014 0.000 1.350 222 S CA 0.638 58.831 58.200 -0.011 0.000 0.984 222 S CB 1.322 64.516 63.200 -0.011 0.000 0.930 222 S HN 0.324 nan 8.310 nan 0.000 0.577 223 E N 0.631 120.823 120.200 -0.014 0.000 2.021 223 E HA 0.002 4.352 4.350 0.000 0.000 0.189 223 E C 1.870 178.455 176.600 -0.024 0.000 0.980 223 E CA 1.446 57.836 56.400 -0.017 0.000 0.803 223 E CB -0.627 29.065 29.700 -0.014 0.000 0.766 223 E HN 0.753 nan 8.360 nan 0.000 0.449 224 E N 0.418 120.604 120.200 -0.023 0.000 2.333 224 E HA -0.140 4.210 4.350 0.000 0.000 0.198 224 E C 1.944 178.523 176.600 -0.035 0.000 1.007 224 E CA 0.807 57.191 56.400 -0.027 0.000 0.845 224 E CB -0.066 29.621 29.700 -0.022 0.000 0.766 224 E HN 0.380 nan 8.360 nan 0.000 0.507 225 Q N -0.136 119.644 119.800 -0.033 0.000 2.061 225 Q HA -0.008 4.332 4.340 0.000 0.000 0.195 225 Q C 1.937 177.904 176.000 -0.055 0.000 0.967 225 Q CA 0.828 56.608 55.803 -0.038 0.000 0.829 225 Q CB -0.044 28.678 28.738 -0.028 0.000 0.900 225 Q HN 0.140 nan 8.270 nan 0.000 0.450 226 K N 0.597 120.965 120.400 -0.053 0.000 2.107 226 K HA -0.299 4.021 4.320 0.000 0.000 0.211 226 K C 2.176 178.704 176.600 -0.119 0.000 1.049 226 K CA 1.680 57.923 56.287 -0.074 0.000 0.927 226 K CB -0.139 32.331 32.500 -0.050 0.000 0.714 226 K HN 0.045 nan 8.250 nan 0.000 0.452 227 Q N 0.825 120.570 119.800 -0.093 0.000 2.030 227 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 227 Q C 1.983 177.911 176.000 -0.121 0.000 0.986 227 Q CA 1.806 57.548 55.803 -0.103 0.000 0.843 227 Q CB -0.199 28.499 28.738 -0.066 0.000 0.904 227 Q HN 0.302 nan 8.270 nan 0.000 0.420 228 M N -0.539 119.006 119.600 -0.091 0.000 2.106 228 M HA -0.216 4.264 4.480 0.000 0.000 0.259 228 M C 2.101 178.336 176.300 -0.107 0.000 1.068 228 M CA 1.537 56.790 55.300 -0.078 0.000 1.100 228 M CB -0.548 32.021 32.600 -0.051 0.000 1.351 228 M HN 0.259 nan 8.290 nan 0.000 0.404 229 I N 0.121 120.607 120.570 -0.139 0.000 2.142 229 I HA -0.290 3.880 4.170 0.000 0.000 0.240 229 I C 2.311 178.182 176.117 -0.410 0.000 1.078 229 I CA 1.413 62.605 61.300 -0.181 0.000 1.343 229 I CB -0.650 37.259 38.000 -0.151 0.000 1.046 229 I HN 0.247 nan 8.210 nan 0.000 0.405 230 I N 1.036 121.240 120.570 -0.609 0.000 2.300 230 I HA -0.289 3.881 4.170 0.000 0.000 0.252 230 I C 1.756 177.598 176.117 -0.458 0.000 1.119 230 I CA 1.603 62.364 61.300 -0.899 0.000 1.384 230 I CB -0.225 37.474 38.000 -0.502 0.000 1.062 230 I HN 0.264 nan 8.210 nan 0.000 0.426 231 L N 0.226 121.308 121.223 -0.235 0.000 2.791 231 L HA 0.166 4.506 4.340 0.000 0.000 0.239 231 L C 1.082 177.928 176.870 -0.041 0.000 1.203 231 L CA -0.399 54.384 54.840 -0.096 0.000 1.002 231 L CB -0.481 41.537 42.059 -0.068 0.000 1.295 231 L HN 0.217 nan 8.230 nan 0.000 0.504 232 S N -1.278 114.403 115.700 -0.032 0.000 2.671 232 S HA 0.284 4.755 4.470 0.000 0.000 0.272 232 S C 0.652 175.313 174.600 0.102 0.000 1.174 232 S CA -0.540 57.682 58.200 0.038 0.000 1.004 232 S CB 1.438 64.664 63.200 0.044 0.000 1.077 232 S HN 0.237 nan 8.310 nan 0.000 0.553 233 E N -0.399 119.859 120.200 0.097 0.000 2.490 233 E HA 0.164 4.514 4.350 0.000 0.000 0.209 233 E C 1.303 177.976 176.600 0.121 0.000 0.971 233 E CA -0.184 56.277 56.400 0.102 0.000 0.988 233 E CB -0.043 29.696 29.700 0.064 0.000 1.029 233 E HN 0.526 nan 8.360 nan 0.000 0.496 234 N N 0.612 119.391 118.700 0.131 0.000 2.080 234 N HA -0.152 4.588 4.740 0.000 0.000 0.189 234 N C 1.296 176.935 175.510 0.216 0.000 1.036 234 N CA 1.197 54.328 53.050 0.135 0.000 0.846 234 N CB -0.070 38.480 38.487 0.105 0.000 1.015 234 N HN 0.207 nan 8.380 nan 0.000 0.423 235 F N 0.986 120.986 119.950 0.084 0.000 2.179 235 F HA 0.025 4.552 4.527 0.000 0.000 0.292 235 F C 2.624 178.533 175.800 0.182 0.000 1.089 235 F CA 0.843 58.934 58.000 0.151 0.000 1.295 235 F CB -0.367 38.683 39.000 0.084 0.000 1.041 235 F HN 0.046 nan 8.300 nan 0.000 0.487 236 Q N 0.544 120.648 119.800 0.506 0.000 2.152 236 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 236 Q C 1.990 178.074 176.000 0.141 0.000 0.985 236 Q CA 2.028 58.024 55.803 0.322 0.000 0.863 236 Q CB -0.092 28.772 28.738 0.210 0.000 0.904 236 Q HN 0.383 nan 8.270 nan 0.000 0.422 237 R N -1.245 119.331 120.500 0.125 0.000 2.290 237 R HA 0.036 4.376 4.340 0.000 0.000 0.197 237 R C 1.800 178.121 176.300 0.036 0.000 0.913 237 R CA 0.428 56.564 56.100 0.061 0.000 1.040 237 R CB 0.085 30.423 30.300 0.064 0.000 0.992 237 R HN 0.326 nan 8.270 nan 0.000 0.500 238 F N 0.430 120.325 119.950 -0.092 0.000 2.187 238 F HA -0.051 4.476 4.527 -0.000 0.000 0.295 238 F C 1.808 177.488 175.800 -0.200 0.000 1.091 238 F CA 0.836 58.750 58.000 -0.143 0.000 1.308 238 F CB -0.312 38.580 39.000 -0.181 0.000 1.030 238 F HN -0.308 nan 8.300 nan 0.000 0.487 239 V N 0.066 119.642 119.914 -0.563 0.000 2.720 239 V HA -0.203 3.917 4.120 0.000 0.000 0.256 239 V C 2.104 177.938 176.094 -0.434 0.000 1.082 239 V CA 1.585 63.483 62.300 -0.670 0.000 1.101 239 V CB -0.159 31.417 31.823 -0.412 0.000 0.693 239 V HN 0.348 nan 8.190 nan 0.000 0.479 240 V N -1.051 118.695 119.914 -0.279 0.000 3.052 240 V HA -0.022 4.098 4.120 0.000 0.000 0.254 240 V C 2.420 178.396 176.094 -0.197 0.000 1.100 240 V CA 1.062 63.256 62.300 -0.176 0.000 1.112 240 V CB -0.328 31.444 31.823 -0.086 0.000 0.738 240 V HN 0.389 nan 8.190 nan 0.000 0.469 241 R N 0.987 121.331 120.500 -0.260 0.000 2.051 241 R HA 0.117 4.457 4.340 0.000 0.000 0.225 241 R C 2.416 178.560 176.300 -0.259 0.000 1.155 241 R CA 1.676 57.650 56.100 -0.211 0.000 0.945 241 R CB -1.275 28.928 30.300 -0.162 0.000 0.840 241 R HN 0.393 nan 8.270 nan 0.000 0.432 242 A N 0.140 122.690 122.820 -0.450 0.000 1.884 242 A HA -0.177 4.143 4.320 0.000 0.000 0.219 242 A C 2.357 179.778 177.584 -0.271 0.000 1.197 242 A CA 2.244 54.043 52.037 -0.397 0.000 0.637 242 A CB -1.694 16.901 19.000 -0.675 0.000 0.827 242 A HN 0.487 nan 8.150 nan 0.000 0.450 243 G N -0.340 108.281 108.800 -0.299 0.000 2.703 243 G HA2 -0.428 3.532 3.960 0.000 0.000 0.222 243 G HA3 -0.428 3.532 3.960 0.000 0.000 0.222 243 G C 1.742 176.567 174.900 -0.126 0.000 1.183 243 G CA 1.886 46.875 45.100 -0.186 0.000 0.775 243 G HN 0.689 nan 8.290 nan 0.000 0.615 244 R N -0.314 120.115 120.500 -0.118 0.000 2.092 244 R HA 0.066 4.406 4.340 0.000 0.000 0.231 244 R C 2.663 178.922 176.300 -0.069 0.000 1.119 244 R CA 1.349 57.401 56.100 -0.079 0.000 0.970 244 R CB -0.457 29.801 30.300 -0.069 0.000 0.864 244 R HN 0.260 nan 8.270 nan 0.000 0.440 245 V N 1.254 121.119 119.914 -0.082 0.000 2.233 245 V HA -0.288 3.832 4.120 0.000 0.000 0.247 245 V C 2.397 178.460 176.094 -0.052 0.000 1.050 245 V CA 2.167 64.430 62.300 -0.062 0.000 1.010 245 V CB -0.410 31.372 31.823 -0.068 0.000 0.637 245 V HN 0.364 nan 8.190 nan 0.000 0.444 246 I N -0.277 120.254 120.570 -0.065 0.000 2.113 246 I HA -0.309 3.861 4.170 0.000 0.000 0.242 246 I C 2.616 178.709 176.117 -0.041 0.000 1.064 246 I CA 1.806 63.075 61.300 -0.051 0.000 1.320 246 I CB -0.497 37.465 38.000 -0.064 0.000 1.028 246 I HN 0.423 nan 8.210 nan 0.000 0.406 247 E N 0.297 120.469 120.200 -0.047 0.000 2.333 247 E HA -0.249 4.101 4.350 0.000 0.000 0.200 247 E C 2.154 178.739 176.600 -0.026 0.000 1.010 247 E CA 1.030 57.408 56.400 -0.037 0.000 0.841 247 E CB -0.037 29.638 29.700 -0.041 0.000 0.757 247 E HN 0.452 nan 8.360 nan 0.000 0.508 248 R N 0.246 120.732 120.500 -0.023 0.000 2.055 248 R HA 0.004 4.344 4.340 0.000 0.000 0.226 248 R C 2.380 178.675 176.300 -0.008 0.000 1.135 248 R CA 1.186 57.279 56.100 -0.012 0.000 0.959 248 R CB -0.527 29.767 30.300 -0.010 0.000 0.854 248 R HN 0.090 nan 8.270 nan 0.000 0.431 249 A N 1.135 123.948 122.820 -0.012 0.000 1.903 249 A HA -0.222 4.098 4.320 0.000 0.000 0.219 249 A C 2.142 179.721 177.584 -0.008 0.000 1.191 249 A CA 1.610 53.642 52.037 -0.009 0.000 0.638 249 A CB -0.914 18.078 19.000 -0.012 0.000 0.823 249 A HN 0.254 nan 8.150 nan 0.000 0.451 250 L N -0.010 121.204 121.223 -0.014 0.000 2.131 250 L HA -0.169 4.171 4.340 0.000 0.000 0.210 250 L C 2.766 179.629 176.870 -0.011 0.000 1.092 250 L CA 1.724 56.556 54.840 -0.014 0.000 0.759 250 L CB -0.334 41.712 42.059 -0.021 0.000 0.903 250 L HN 0.680 nan 8.230 nan 0.000 0.435 251 S N -2.177 113.519 115.700 -0.007 0.000 2.535 251 S HA 0.007 4.477 4.470 0.000 0.000 0.214 251 S C 1.484 176.094 174.600 0.017 0.000 0.980 251 S CA -0.207 57.993 58.200 0.000 0.000 0.907 251 S CB 0.226 63.426 63.200 0.000 0.000 0.790 251 S HN 0.371 nan 8.310 nan 0.000 0.510 252 E N 1.997 122.204 120.200 0.012 0.000 2.047 252 E HA -0.016 4.334 4.350 0.000 0.000 0.191 252 E C 1.044 177.652 176.600 0.013 0.000 0.987 252 E CA 0.959 57.368 56.400 0.015 0.000 0.799 252 E CB -0.135 29.571 29.700 0.009 0.000 0.752 252 E HN 0.468 nan 8.360 nan 0.000 0.449 253 N N 0.250 118.954 118.700 0.006 0.000 2.571 253 N HA -0.020 4.720 4.740 0.000 0.000 0.189 253 N C -0.719 174.794 175.510 0.006 0.000 1.154 253 N CA 0.421 53.474 53.050 0.005 0.000 0.907 253 N CB 0.769 39.256 38.487 0.001 0.000 0.977 253 N HN -0.084 nan 8.380 nan 0.000 0.449 254 V N 0.054 119.973 119.914 0.009 0.000 2.950 254 V HA 0.047 4.167 4.120 0.000 0.000 0.295 254 V C -1.387 174.717 176.094 0.017 0.000 1.297 254 V CA -1.137 61.167 62.300 0.007 0.000 0.962 254 V CB 2.810 34.630 31.823 -0.005 0.000 1.081 254 V HN -0.150 nan 8.190 nan 0.000 0.432 255 D N 3.350 123.764 120.400 0.025 0.000 2.411 255 D HA 0.345 4.985 4.640 0.000 0.000 0.225 255 D C 1.106 177.420 176.300 0.024 0.000 1.156 255 D CA -0.295 53.738 54.000 0.055 0.000 0.874 255 D CB 0.954 41.793 40.800 0.065 0.000 1.034 255 D HN 0.574 nan 8.370 nan 0.000 0.502 256 I N 0.421 120.978 120.570 -0.022 0.000 3.564 256 I HA 0.046 4.216 4.170 0.000 0.000 0.294 256 I C 0.289 176.252 176.117 -0.257 0.000 1.289 256 I CA 0.393 61.588 61.300 -0.175 0.000 1.325 256 I CB -0.191 37.641 38.000 -0.279 0.000 1.039 256 I HN 0.233 nan 8.210 nan 0.000 0.474 257 Y N 1.288 121.586 120.300 -0.004 0.000 2.485 257 Y HA 0.319 4.868 4.550 -0.000 0.000 0.260 257 Y C 1.181 177.080 175.900 -0.003 0.000 1.173 257 Y CA -0.167 57.931 58.100 -0.003 0.000 1.252 257 Y CB 0.136 38.594 38.460 -0.003 0.000 1.123 257 Y HN 0.079 nan 8.280 nan 0.000 0.524 258 T N 0.000 114.612 114.554 0.096 0.000 0.000 258 T HA 0.000 4.350 4.350 0.000 0.000 0.000 258 T CA 0.000 62.136 62.100 0.060 0.000 0.000 258 T CB 0.000 68.895 68.868 0.046 0.000 0.000 258 T HN 0.000 nan 8.240 nan 0.000 0.000