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 3gs2_1_B DATA FIRST_RESID 219 DATA SEQUENCE EVTVTDITAN SITVTFREAQ AAEGFFRDRS 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 219 E HA 0.000 nan 4.350 nan 0.000 0.291 219 E C 0.000 176.517 176.600 -0.139 0.000 1.382 219 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 219 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 220 V N 2.311 122.160 119.914 -0.108 0.000 2.376 220 V HA 0.293 4.415 4.120 0.004 0.000 0.287 220 V C 0.253 176.315 176.094 -0.053 0.000 1.015 220 V CA -0.464 61.756 62.300 -0.134 0.000 0.834 220 V CB 1.068 32.845 31.823 -0.076 0.000 1.001 220 V HN 0.746 nan 8.190 nan 0.000 0.428 221 T N 2.663 117.185 114.554 -0.053 0.000 2.899 221 T HA 0.641 4.993 4.350 0.004 0.000 0.295 221 T C -0.379 174.342 174.700 0.036 0.000 1.033 221 T CA -0.509 61.586 62.100 -0.008 0.000 1.084 221 T CB 1.609 70.470 68.868 -0.012 0.000 0.979 221 T HN 0.303 nan 8.240 nan 0.000 0.532 222 V N 2.675 122.619 119.914 0.050 0.000 2.483 222 V HA 0.565 4.688 4.120 0.004 0.000 0.297 222 V C -0.156 175.988 176.094 0.083 0.000 1.027 222 V CA -0.755 61.593 62.300 0.079 0.000 0.855 222 V CB 1.920 33.782 31.823 0.065 0.000 0.995 222 V HN 1.195 nan 8.190 nan 0.000 0.424 223 T N 2.791 117.422 114.554 0.128 0.000 2.881 223 T HA 0.454 4.806 4.350 0.004 0.000 0.290 223 T C -1.136 173.668 174.700 0.174 0.000 1.000 223 T CA -0.629 61.548 62.100 0.127 0.000 0.978 223 T CB 1.657 70.592 68.868 0.113 0.000 0.997 223 T HN 0.558 nan 8.240 nan 0.000 0.443 224 D N 2.421 122.894 120.400 0.121 0.000 2.198 224 D HA 0.499 5.141 4.640 0.004 0.000 0.245 224 D C -0.326 176.054 176.300 0.134 0.000 1.079 224 D CA -0.381 53.690 54.000 0.118 0.000 0.854 224 D CB 0.851 41.691 40.800 0.066 0.000 1.148 224 D HN 0.259 nan 8.370 nan 0.000 0.456 225 I N 1.803 122.481 120.570 0.180 0.000 2.498 225 I HA 0.236 4.408 4.170 0.004 0.000 0.290 225 I C 0.069 176.265 176.117 0.131 0.000 1.032 225 I CA -0.483 60.920 61.300 0.173 0.000 1.073 225 I CB 1.821 39.991 38.000 0.284 0.000 1.251 225 I HN 0.118 nan 8.210 nan 0.000 0.426 226 T N 5.254 119.859 114.554 0.085 0.000 2.824 226 T HA 0.822 5.174 4.350 0.004 0.000 0.280 226 T C -0.189 174.545 174.700 0.058 0.000 0.995 226 T CA -0.541 61.595 62.100 0.061 0.000 1.009 226 T CB 1.826 70.718 68.868 0.041 0.000 0.955 226 T HN 0.757 nan 8.240 nan 0.000 0.452 227 A N 3.176 126.028 122.820 0.052 0.000 2.517 227 A HA 0.656 4.979 4.320 0.004 0.000 0.297 227 A C 0.027 177.631 177.584 0.033 0.000 1.050 227 A CA -0.921 51.143 52.037 0.044 0.000 0.694 227 A CB 0.715 19.749 19.000 0.057 0.000 1.277 227 A HN 0.679 nan 8.150 nan 0.000 0.400 228 N N 0.866 119.582 118.700 0.025 0.000 2.735 228 N HA -0.190 4.552 4.740 0.004 0.000 0.248 228 N C 0.530 176.049 175.510 0.016 0.000 1.083 228 N CA 1.658 54.719 53.050 0.019 0.000 0.703 228 N CB -1.302 37.196 38.487 0.019 0.000 1.005 228 N HN 1.350 nan 8.380 nan 0.000 0.550 229 S N -2.444 113.266 115.700 0.017 0.000 3.084 229 S HA -0.190 4.282 4.470 0.004 0.000 0.277 229 S C 0.028 174.636 174.600 0.013 0.000 1.295 229 S CA 0.857 59.065 58.200 0.014 0.000 1.170 229 S CB -0.539 62.667 63.200 0.010 0.000 1.412 229 S HN 0.481 nan 8.310 nan 0.000 0.669 230 I N 2.042 122.621 120.570 0.016 0.000 2.433 230 I HA 0.366 4.538 4.170 0.004 0.000 0.292 230 I C 0.587 176.715 176.117 0.019 0.000 1.001 230 I CA -0.026 61.281 61.300 0.012 0.000 1.119 230 I CB 1.638 39.642 38.000 0.007 0.000 1.289 230 I HN -0.028 nan 8.210 nan 0.000 0.438 231 T N 6.094 120.656 114.554 0.014 0.000 2.799 231 T HA 0.589 4.941 4.350 0.004 0.000 0.286 231 T C 0.045 174.743 174.700 -0.003 0.000 0.973 231 T CA -0.465 61.647 62.100 0.021 0.000 1.035 231 T CB 1.753 70.633 68.868 0.021 0.000 0.932 231 T HN 0.490 nan 8.240 nan 0.000 0.469 232 V N 0.796 120.706 119.914 -0.008 0.000 3.001 232 V HA 0.825 4.947 4.120 0.004 0.000 0.314 232 V C -0.298 175.734 176.094 -0.104 0.000 1.099 232 V CA -0.854 61.385 62.300 -0.101 0.000 0.989 232 V CB 2.089 33.781 31.823 -0.219 0.000 1.040 232 V HN 0.754 nan 8.190 nan 0.000 0.434 233 T N 3.448 117.902 114.554 -0.168 0.000 2.795 233 T HA 0.687 5.039 4.350 0.004 0.000 0.282 233 T C -0.879 173.685 174.700 -0.228 0.000 0.980 233 T CA 0.254 62.300 62.100 -0.090 0.000 1.012 233 T CB 0.590 69.439 68.868 -0.031 0.000 0.936 233 T HN 0.505 nan 8.240 nan 0.000 0.457 234 F N 2.480 122.460 119.950 0.051 0.000 2.427 234 F HA 0.493 5.021 4.527 0.003 0.000 0.346 234 F C 0.996 176.848 175.800 0.087 0.000 1.120 234 F CA -1.016 57.026 58.000 0.070 0.000 1.033 234 F CB 1.310 40.346 39.000 0.059 0.000 1.126 234 F HN 0.178 nan 8.300 nan 0.000 0.462 235 R N 2.416 123.088 120.500 0.287 0.000 2.338 235 R HA 0.413 4.756 4.340 0.004 0.000 0.317 235 R C -0.856 175.630 176.300 0.309 0.000 0.968 235 R CA -0.748 55.516 56.100 0.274 0.000 0.849 235 R CB 2.118 32.609 30.300 0.318 0.000 1.128 235 R HN 0.658 nan 8.270 nan 0.000 0.448 236 E N 2.007 122.266 120.200 0.098 0.000 2.234 236 E HA 0.573 4.926 4.350 0.004 0.000 0.266 236 E C -1.547 174.844 176.600 -0.350 0.000 0.877 236 E CA -0.616 55.758 56.400 -0.044 0.000 0.758 236 E CB 1.877 31.580 29.700 0.005 0.000 1.170 236 E HN 0.694 nan 8.360 nan 0.000 0.415 237 A N 3.191 125.626 122.820 -0.641 0.000 2.346 237 A HA 0.337 4.660 4.320 0.004 0.000 0.313 237 A C 0.151 177.512 177.584 -0.372 0.000 1.140 237 A CA -0.504 51.125 52.037 -0.680 0.000 0.826 237 A CB 1.561 19.812 19.000 -1.249 0.000 1.332 237 A HN 0.762 nan 8.150 nan 0.000 0.457 238 Q N -0.657 118.977 119.800 -0.276 0.000 2.360 238 Q HA 0.395 4.738 4.340 0.004 0.000 0.202 238 Q C 0.143 176.050 176.000 -0.154 0.000 0.915 238 Q CA 0.686 56.387 55.803 -0.170 0.000 0.943 238 Q CB 0.521 29.186 28.738 -0.122 0.000 1.064 238 Q HN 0.774 nan 8.270 nan 0.000 0.511 239 A N -0.626 122.071 122.820 -0.204 0.000 2.594 239 A HA 0.679 5.001 4.320 0.004 0.000 0.295 239 A C -0.077 177.372 177.584 -0.225 0.000 1.071 239 A CA -0.126 51.813 52.037 -0.163 0.000 0.685 239 A CB 0.825 19.763 19.000 -0.103 0.000 1.285 239 A HN 0.054 nan 8.150 nan 0.000 0.405 240 A N 0.457 123.143 122.820 -0.222 0.000 1.897 240 A HA 0.233 4.555 4.320 0.004 0.000 0.215 240 A C 0.666 178.182 177.584 -0.113 0.000 1.181 240 A CA 1.220 53.041 52.037 -0.361 0.000 0.620 240 A CB -0.547 18.361 19.000 -0.153 0.000 0.821 240 A HN 0.822 nan 8.150 nan 0.000 0.443 241 E N -0.560 119.620 120.200 -0.033 0.000 2.493 241 E HA 0.377 4.730 4.350 0.004 0.000 0.255 241 E C 1.031 177.652 176.600 0.034 0.000 0.999 241 E CA 1.073 57.484 56.400 0.018 0.000 0.934 241 E CB -0.092 29.614 29.700 0.010 0.000 0.940 241 E HN 0.704 nan 8.360 nan 0.000 0.473 242 G N 2.030 110.870 108.800 0.066 0.000 2.217 242 G HA2 -0.349 3.614 3.960 0.004 0.000 0.246 242 G HA3 -0.349 3.614 3.960 0.004 0.000 0.246 242 G C 0.497 175.494 174.900 0.161 0.000 0.990 242 G CA 0.260 45.410 45.100 0.084 0.000 0.627 242 G HN 0.497 nan 8.290 nan 0.000 0.522 243 F N 0.582 120.502 119.950 -0.049 0.000 2.539 243 F HA 0.654 5.182 4.527 0.002 0.000 0.277 243 F C 0.918 176.780 175.800 0.105 0.000 0.925 243 F CA -1.060 56.913 58.000 -0.045 0.000 1.193 243 F CB -0.081 38.794 39.000 -0.207 0.000 1.128 243 F HN -0.045 nan 8.300 nan 0.000 0.740 244 F N 3.187 123.119 119.950 -0.031 0.000 2.496 244 F HA 0.235 4.763 4.527 0.003 0.000 0.344 244 F C 1.040 176.784 175.800 -0.093 0.000 1.155 244 F CA -0.948 56.967 58.000 -0.141 0.000 1.302 244 F CB -0.103 38.881 39.000 -0.027 0.000 1.159 244 F HN 0.071 nan 8.300 nan 0.000 0.595 245 R N 1.065 121.613 120.500 0.080 0.000 2.615 245 R HA 0.234 4.576 4.340 0.004 0.000 0.270 245 R C -0.664 175.656 176.300 0.033 0.000 1.081 245 R CA -0.801 55.312 56.100 0.021 0.000 1.154 245 R CB 0.405 30.686 30.300 -0.032 0.000 1.063 245 R HN 0.420 nan 8.270 nan 0.000 0.519 246 D N 0.528 120.941 120.400 0.023 0.000 2.348 246 D HA 0.081 4.723 4.640 0.004 0.000 0.253 246 D C 0.331 176.633 176.300 0.003 0.000 1.161 246 D CA -0.163 53.849 54.000 0.021 0.000 0.876 246 D CB 0.968 41.780 40.800 0.019 0.000 1.160 246 D HN 0.507 nan 8.370 nan 0.000 0.459 247 R N 1.674 122.176 120.500 0.003 0.000 2.308 247 R HA 0.067 4.410 4.340 0.004 0.000 0.202 247 R C 1.067 177.364 176.300 -0.005 0.000 0.898 247 R CA -0.177 55.917 56.100 -0.010 0.000 1.046 247 R CB -0.100 30.189 30.300 -0.018 0.000 1.026 247 R HN 0.494 nan 8.270 nan 0.000 0.512 248 S N 0.000 115.701 115.700 0.002 0.000 2.498 248 S HA 0.000 4.472 4.470 0.004 0.000 0.327 248 S CA 0.000 58.202 58.200 0.003 0.000 1.107 248 S CB 0.000 63.204 63.200 0.006 0.000 0.593 248 S HN 0.000 nan 8.310 nan 0.000 0.517