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_Y 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 -0.007 0.000 1.165 221 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 221 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 222 S N 0.124 115.818 115.700 -0.009 0.000 2.598 222 S HA 0.024 4.497 4.470 0.005 0.000 0.256 222 S C 0.852 175.444 174.600 -0.014 0.000 1.350 222 S CA 0.631 58.825 58.200 -0.010 0.000 0.984 222 S CB 1.333 64.527 63.200 -0.011 0.000 0.930 222 S HN 0.324 nan 8.310 nan 0.000 0.577 223 E N 0.658 120.850 120.200 -0.014 0.000 2.021 223 E HA -0.003 4.350 4.350 0.005 0.000 0.189 223 E C 1.867 178.453 176.600 -0.023 0.000 0.980 223 E CA 1.469 57.859 56.400 -0.016 0.000 0.803 223 E CB -0.625 29.067 29.700 -0.013 0.000 0.766 223 E HN 0.756 nan 8.360 nan 0.000 0.449 224 E N 0.410 120.597 120.200 -0.022 0.000 2.333 224 E HA -0.140 4.213 4.350 0.005 0.000 0.198 224 E C 1.950 178.529 176.600 -0.034 0.000 1.007 224 E CA 0.809 57.193 56.400 -0.027 0.000 0.845 224 E CB -0.066 29.621 29.700 -0.021 0.000 0.766 224 E HN 0.381 nan 8.360 nan 0.000 0.507 225 Q N -0.141 119.639 119.800 -0.032 0.000 2.089 225 Q HA -0.010 4.334 4.340 0.005 0.000 0.195 225 Q C 1.939 177.907 176.000 -0.054 0.000 0.963 225 Q CA 0.832 56.613 55.803 -0.037 0.000 0.834 225 Q CB -0.043 28.679 28.738 -0.027 0.000 0.906 225 Q HN 0.141 nan 8.270 nan 0.000 0.452 226 K N 0.596 120.965 120.400 -0.051 0.000 2.107 226 K HA -0.296 4.027 4.320 0.005 0.000 0.211 226 K C 2.176 178.706 176.600 -0.117 0.000 1.049 226 K CA 1.659 57.903 56.287 -0.071 0.000 0.927 226 K CB -0.133 32.338 32.500 -0.048 0.000 0.714 226 K HN 0.043 nan 8.250 nan 0.000 0.452 227 Q N 0.834 120.580 119.800 -0.091 0.000 2.002 227 Q HA -0.112 4.231 4.340 0.005 0.000 0.204 227 Q C 1.980 177.908 176.000 -0.120 0.000 0.988 227 Q CA 1.815 57.557 55.803 -0.101 0.000 0.843 227 Q CB -0.202 28.497 28.738 -0.065 0.000 0.908 227 Q HN 0.301 nan 8.270 nan 0.000 0.420 228 M N -0.545 119.001 119.600 -0.090 0.000 2.106 228 M HA -0.217 4.266 4.480 0.005 0.000 0.259 228 M C 2.098 178.333 176.300 -0.108 0.000 1.068 228 M CA 1.535 56.788 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 0.261 nan 8.290 nan 0.000 0.404 229 I N 0.126 120.612 120.570 -0.140 0.000 2.163 229 I HA -0.289 3.884 4.170 0.005 0.000 0.240 229 I C 2.309 178.177 176.117 -0.415 0.000 1.081 229 I CA 1.408 62.599 61.300 -0.181 0.000 1.353 229 I CB -0.650 37.260 38.000 -0.149 0.000 1.054 229 I HN 0.246 nan 8.210 nan 0.000 0.407 230 I N 1.050 121.249 120.570 -0.618 0.000 2.300 230 I HA -0.289 3.884 4.170 0.005 0.000 0.252 230 I C 1.758 177.594 176.117 -0.469 0.000 1.119 230 I CA 1.605 62.356 61.300 -0.914 0.000 1.384 230 I CB -0.234 37.462 38.000 -0.507 0.000 1.062 230 I HN 0.268 nan 8.210 nan 0.000 0.426 231 L N 0.203 121.282 121.223 -0.240 0.000 2.791 231 L HA 0.165 4.509 4.340 0.005 0.000 0.239 231 L C 1.091 177.936 176.870 -0.043 0.000 1.203 231 L CA -0.394 54.387 54.840 -0.098 0.000 1.002 231 L CB -0.468 41.549 42.059 -0.069 0.000 1.295 231 L HN 0.215 nan 8.230 nan 0.000 0.504 232 S N -1.243 114.436 115.700 -0.034 0.000 2.671 232 S HA 0.285 4.758 4.470 0.005 0.000 0.272 232 S C 0.647 175.308 174.600 0.102 0.000 1.174 232 S CA -0.532 57.690 58.200 0.036 0.000 1.004 232 S CB 1.452 64.678 63.200 0.043 0.000 1.077 232 S HN 0.237 nan 8.310 nan 0.000 0.553 233 E N -0.418 119.840 120.200 0.098 0.000 2.490 233 E HA 0.168 4.521 4.350 0.005 0.000 0.209 233 E C 1.289 177.962 176.600 0.122 0.000 0.971 233 E CA -0.183 56.278 56.400 0.102 0.000 0.988 233 E CB -0.035 29.704 29.700 0.065 0.000 1.029 233 E HN 0.529 nan 8.360 nan 0.000 0.496 234 N N 0.588 119.368 118.700 0.132 0.000 2.080 234 N HA -0.147 4.597 4.740 0.005 0.000 0.189 234 N C 1.286 176.927 175.510 0.219 0.000 1.036 234 N CA 1.179 54.311 53.050 0.137 0.000 0.846 234 N CB -0.055 38.495 38.487 0.106 0.000 1.015 234 N HN 0.209 nan 8.380 nan 0.000 0.423 235 F N 0.953 120.955 119.950 0.086 0.000 2.179 235 F HA 0.034 4.562 4.527 0.002 0.000 0.292 235 F C 2.610 178.520 175.800 0.183 0.000 1.089 235 F CA 0.790 58.883 58.000 0.155 0.000 1.295 235 F CB -0.348 38.704 39.000 0.088 0.000 1.041 235 F HN 0.040 nan 8.300 nan 0.000 0.487 236 Q N 0.561 120.670 119.800 0.513 0.000 2.152 236 Q HA -0.229 4.114 4.340 0.005 0.000 0.206 236 Q C 1.992 178.076 176.000 0.142 0.000 0.985 236 Q CA 2.038 58.036 55.803 0.325 0.000 0.863 236 Q CB -0.090 28.775 28.738 0.211 0.000 0.904 236 Q HN 0.384 nan 8.270 nan 0.000 0.422 237 R N -1.252 119.324 120.500 0.126 0.000 2.265 237 R HA 0.036 4.379 4.340 0.005 0.000 0.194 237 R C 1.806 178.128 176.300 0.036 0.000 0.931 237 R CA 0.432 56.569 56.100 0.061 0.000 1.032 237 R CB 0.084 30.423 30.300 0.065 0.000 0.980 237 R HN 0.326 nan 8.270 nan 0.000 0.497 238 F N 0.451 120.347 119.950 -0.090 0.000 2.187 238 F HA -0.051 4.479 4.527 0.004 0.000 0.295 238 F C 1.806 177.486 175.800 -0.199 0.000 1.091 238 F CA 0.828 58.743 58.000 -0.141 0.000 1.308 238 F CB -0.316 38.578 39.000 -0.177 0.000 1.030 238 F HN -0.309 nan 8.300 nan 0.000 0.487 239 V N 0.077 119.643 119.914 -0.579 0.000 2.720 239 V HA -0.209 3.914 4.120 0.005 0.000 0.256 239 V C 2.114 177.949 176.094 -0.433 0.000 1.082 239 V CA 1.611 63.507 62.300 -0.673 0.000 1.101 239 V CB -0.181 31.393 31.823 -0.415 0.000 0.693 239 V HN 0.351 nan 8.190 nan 0.000 0.479 240 V N -1.082 118.664 119.914 -0.280 0.000 3.052 240 V HA -0.023 4.101 4.120 0.005 0.000 0.254 240 V C 2.421 178.397 176.094 -0.196 0.000 1.100 240 V CA 1.057 63.252 62.300 -0.176 0.000 1.112 240 V CB -0.335 31.437 31.823 -0.086 0.000 0.738 240 V HN 0.388 nan 8.190 nan 0.000 0.469 241 R N 1.013 121.359 120.500 -0.257 0.000 2.052 241 R HA 0.109 4.452 4.340 0.005 0.000 0.224 241 R C 2.422 178.569 176.300 -0.255 0.000 1.165 241 R CA 1.692 57.668 56.100 -0.207 0.000 0.939 241 R CB -1.299 28.906 30.300 -0.158 0.000 0.834 241 R HN 0.393 nan 8.270 nan 0.000 0.435 242 A N 0.144 122.699 122.820 -0.441 0.000 1.884 242 A HA -0.191 4.132 4.320 0.005 0.000 0.219 242 A C 2.363 179.786 177.584 -0.268 0.000 1.197 242 A CA 2.288 54.089 52.037 -0.393 0.000 0.637 242 A CB -1.711 16.883 19.000 -0.677 0.000 0.827 242 A HN 0.492 nan 8.150 nan 0.000 0.450 243 G N -0.390 108.232 108.800 -0.296 0.000 2.703 243 G HA2 -0.425 3.538 3.960 0.005 0.000 0.222 243 G HA3 -0.425 3.538 3.960 0.005 0.000 0.222 243 G C 1.741 176.567 174.900 -0.124 0.000 1.183 243 G CA 1.877 46.867 45.100 -0.184 0.000 0.775 243 G HN 0.692 nan 8.290 nan 0.000 0.615 244 R N -0.314 120.116 120.500 -0.117 0.000 2.092 244 R HA 0.066 4.409 4.340 0.005 0.000 0.231 244 R C 2.661 178.921 176.300 -0.067 0.000 1.119 244 R CA 1.339 57.392 56.100 -0.078 0.000 0.970 244 R CB -0.455 29.804 30.300 -0.069 0.000 0.864 244 R HN 0.258 nan 8.270 nan 0.000 0.440 245 V N 1.241 121.106 119.914 -0.081 0.000 2.233 245 V HA -0.288 3.835 4.120 0.005 0.000 0.247 245 V C 2.394 178.457 176.094 -0.051 0.000 1.050 245 V CA 2.171 64.435 62.300 -0.061 0.000 1.010 245 V CB -0.412 31.371 31.823 -0.067 0.000 0.637 245 V HN 0.364 nan 8.190 nan 0.000 0.444 246 I N -0.287 120.245 120.570 -0.063 0.000 2.113 246 I HA -0.306 3.867 4.170 0.005 0.000 0.242 246 I C 2.629 178.723 176.117 -0.039 0.000 1.064 246 I CA 1.794 63.064 61.300 -0.050 0.000 1.320 246 I CB -0.487 37.476 38.000 -0.062 0.000 1.028 246 I HN 0.423 nan 8.210 nan 0.000 0.406 247 E N 0.305 120.478 120.200 -0.045 0.000 2.333 247 E HA -0.253 4.100 4.350 0.005 0.000 0.200 247 E C 2.164 178.750 176.600 -0.023 0.000 1.010 247 E CA 1.057 57.435 56.400 -0.036 0.000 0.841 247 E CB -0.043 29.633 29.700 -0.039 0.000 0.757 247 E HN 0.452 nan 8.360 nan 0.000 0.508 248 R N 0.308 120.796 120.500 -0.021 0.000 2.052 248 R HA -0.017 4.326 4.340 0.005 0.000 0.226 248 R C 2.389 178.685 176.300 -0.007 0.000 1.145 248 R CA 1.242 57.336 56.100 -0.010 0.000 0.952 248 R CB -0.557 29.738 30.300 -0.009 0.000 0.847 248 R HN 0.097 nan 8.270 nan 0.000 0.431 249 A N 1.114 123.927 122.820 -0.011 0.000 1.903 249 A HA -0.221 4.102 4.320 0.005 0.000 0.219 249 A C 2.152 179.732 177.584 -0.006 0.000 1.191 249 A CA 1.619 53.651 52.037 -0.008 0.000 0.638 249 A CB -0.912 18.082 19.000 -0.011 0.000 0.823 249 A HN 0.256 nan 8.150 nan 0.000 0.451 250 L N -0.017 121.199 121.223 -0.012 0.000 2.131 250 L HA -0.171 4.172 4.340 0.005 0.000 0.210 250 L C 2.781 179.646 176.870 -0.008 0.000 1.092 250 L CA 1.734 56.566 54.840 -0.012 0.000 0.759 250 L CB -0.345 41.702 42.059 -0.019 0.000 0.903 250 L HN 0.680 nan 8.230 nan 0.000 0.435 251 S N -2.123 113.575 115.700 -0.003 0.000 2.517 251 S HA 0.003 4.476 4.470 0.005 0.000 0.214 251 S C 1.493 176.106 174.600 0.021 0.000 0.991 251 S CA -0.186 58.018 58.200 0.006 0.000 0.906 251 S CB 0.218 63.423 63.200 0.008 0.000 0.789 251 S HN 0.373 nan 8.310 nan 0.000 0.513 252 E N 1.986 122.195 120.200 0.015 0.000 2.047 252 E HA -0.017 4.336 4.350 0.005 0.000 0.191 252 E C 1.078 177.687 176.600 0.014 0.000 0.987 252 E CA 0.969 57.379 56.400 0.016 0.000 0.799 252 E CB -0.137 29.569 29.700 0.009 0.000 0.752 252 E HN 0.468 nan 8.360 nan 0.000 0.449 253 N N 0.233 118.938 118.700 0.008 0.000 2.609 253 N HA -0.025 4.718 4.740 0.005 0.000 0.190 253 N C -0.708 174.807 175.510 0.008 0.000 1.157 253 N CA 0.436 53.489 53.050 0.006 0.000 0.918 253 N CB 0.740 39.228 38.487 0.002 0.000 0.978 253 N HN -0.082 nan 8.380 nan 0.000 0.448 254 V N 0.097 120.018 119.914 0.012 0.000 2.950 254 V HA 0.044 4.167 4.120 0.005 0.000 0.295 254 V C -1.363 174.745 176.094 0.022 0.000 1.297 254 V CA -1.148 61.158 62.300 0.010 0.000 0.962 254 V CB 2.774 34.597 31.823 -0.001 0.000 1.081 254 V HN -0.150 nan 8.190 nan 0.000 0.432 255 D N 3.460 123.878 120.400 0.030 0.000 2.365 255 D HA 0.331 4.974 4.640 0.005 0.000 0.237 255 D C 1.102 177.423 176.300 0.036 0.000 1.190 255 D CA -0.260 53.776 54.000 0.061 0.000 0.867 255 D CB 0.934 41.774 40.800 0.066 0.000 1.050 255 D HN 0.575 nan 8.370 nan 0.000 0.491 256 I N 0.409 120.981 120.570 0.004 0.000 3.564 256 I HA 0.071 4.244 4.170 0.005 0.000 0.294 256 I C 0.239 176.211 176.117 -0.242 0.000 1.289 256 I CA 0.290 61.501 61.300 -0.148 0.000 1.325 256 I CB -0.185 37.670 38.000 -0.242 0.000 1.039 256 I HN 0.225 nan 8.210 nan 0.000 0.474 257 Y N 1.162 121.460 120.300 -0.004 0.000 2.571 257 Y HA 0.357 4.910 4.550 0.005 0.000 0.275 257 Y C 0.957 176.855 175.900 -0.003 0.000 1.179 257 Y CA -0.187 57.911 58.100 -0.003 0.000 1.242 257 Y CB 0.235 38.693 38.460 -0.003 0.000 1.126 257 Y HN 0.083 nan 8.280 nan 0.000 0.524 258 T N 0.000 114.607 114.554 0.088 0.000 0.000 258 T HA 0.000 4.353 4.350 0.005 0.000 0.000 258 T CA 0.000 62.135 62.100 0.059 0.000 0.000 258 T CB 0.000 68.898 68.868 0.049 0.000 0.000 258 T HN 0.000 nan 8.240 nan 0.000 0.000