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 2ws7_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 I N 0.476 120.989 120.570 -0.096 0.000 2.151 2 I HA -0.177 3.992 4.170 -0.001 0.000 0.243 2 I C 2.668 178.699 176.117 -0.143 0.000 1.080 2 I CA 1.930 63.060 61.300 -0.283 0.000 1.339 2 I CB -0.138 37.444 38.000 -0.697 0.000 1.039 2 I HN 0.239 nan 8.210 nan 0.000 0.409 3 V N 0.858 120.709 119.914 -0.106 0.000 2.255 3 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 3 V C 2.385 178.460 176.094 -0.033 0.000 1.051 3 V CA 2.289 64.550 62.300 -0.065 0.000 1.018 3 V CB -0.861 30.931 31.823 -0.052 0.000 0.641 3 V HN 0.429 nan 8.190 nan 0.000 0.445 4 E N 0.478 120.669 120.200 -0.016 0.000 2.160 4 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 4 E C 2.268 178.874 176.600 0.010 0.000 0.991 4 E CA 1.596 57.997 56.400 0.000 0.000 0.810 4 E CB -0.233 29.473 29.700 0.009 0.000 0.742 4 E HN 0.860 nan 8.360 nan 0.000 0.466 5 Q N -1.517 118.296 119.800 0.021 0.000 2.392 5 Q HA 0.123 4.462 4.340 -0.001 0.000 0.219 5 Q C 1.591 177.609 176.000 0.029 0.000 0.895 5 Q CA 0.739 56.564 55.803 0.036 0.000 0.929 5 Q CB 0.244 29.022 28.738 0.067 0.000 1.077 5 Q HN 0.239 nan 8.270 nan 0.000 0.532 6 c N 0.104 118.708 118.600 0.007 0.000 2.799 6 c HA 0.237 4.806 4.570 -0.001 0.000 0.267 6 c C 2.236 176.317 174.090 -0.015 0.000 1.257 6 c CA -0.429 55.898 56.329 -0.004 0.000 1.702 6 c CB -0.743 41.751 42.510 -0.026 0.000 1.934 6 c HN 0.640 nan 8.230 nan 0.000 0.594 7 C N 0.573 119.863 119.300 -0.017 0.000 2.524 7 C HA -0.027 4.432 4.460 -0.001 0.000 0.284 7 C C 3.061 178.047 174.990 -0.006 0.000 1.346 7 C CA 1.363 60.372 59.018 -0.015 0.000 1.739 7 C CB -1.336 26.393 27.740 -0.020 0.000 2.119 7 C HN 0.756 nan 8.230 nan 0.000 0.501 8 T N 1.862 116.415 114.554 -0.001 0.000 2.481 8 T HA -0.187 4.162 4.350 -0.001 0.000 0.252 8 T C 0.676 175.379 174.700 0.004 0.000 1.242 8 T CA 2.577 64.679 62.100 0.004 0.000 1.170 8 T CB -0.715 68.158 68.868 0.010 0.000 0.860 8 T HN 0.654 nan 8.240 nan 0.000 0.422 9 S N 0.030 115.734 115.700 0.007 0.000 2.627 9 S HA 0.694 5.163 4.470 -0.001 0.000 0.283 9 S C -0.628 173.977 174.600 0.008 0.000 1.127 9 S CA -1.261 56.944 58.200 0.008 0.000 0.863 9 S CB 1.469 64.677 63.200 0.012 0.000 1.121 9 S HN 0.365 nan 8.310 nan 0.000 0.479 10 I N 1.679 122.252 120.570 0.005 0.000 2.436 10 I HA 0.170 4.339 4.170 -0.001 0.000 0.289 10 I C 0.502 176.624 176.117 0.010 0.000 1.083 10 I CA -0.734 60.567 61.300 0.002 0.000 1.372 10 I CB -0.643 37.354 38.000 -0.005 0.000 1.408 10 I HN 0.697 nan 8.210 nan 0.000 0.516 11 c N 5.153 123.762 118.600 0.016 0.000 2.676 11 c HA 0.220 4.789 4.570 -0.001 0.000 0.416 11 c C 1.410 175.507 174.090 0.011 0.000 1.299 11 c CA -0.293 56.056 56.329 0.033 0.000 2.048 11 c CB 0.647 43.194 42.510 0.061 0.000 2.713 11 c HN 0.908 nan 8.230 nan 0.000 0.624 12 S N 1.956 117.668 115.700 0.019 0.000 2.603 12 S HA 0.276 4.745 4.470 -0.001 0.000 0.268 12 S C 0.653 175.211 174.600 -0.070 0.000 1.317 12 S CA -0.513 57.663 58.200 -0.039 0.000 1.012 12 S CB 0.301 63.503 63.200 0.003 0.000 0.926 12 S HN 0.570 nan 8.310 nan 0.000 0.539 13 L N 2.001 123.102 121.223 -0.205 0.000 2.622 13 L HA 0.024 4.363 4.340 -0.001 0.000 0.233 13 L C 1.269 178.066 176.870 -0.121 0.000 1.156 13 L CA 0.488 55.226 54.840 -0.170 0.000 0.866 13 L CB -0.741 41.196 42.059 -0.203 0.000 0.980 13 L HN 0.681 nan 8.230 nan 0.000 0.448 14 Y N -0.328 119.990 120.300 0.030 0.000 2.231 14 Y HA -0.161 4.389 4.550 -0.001 0.000 0.294 14 Y C 2.788 178.704 175.900 0.025 0.000 1.120 14 Y CA 0.714 58.827 58.100 0.021 0.000 1.141 14 Y CB -0.722 37.744 38.460 0.011 0.000 1.022 14 Y HN 0.107 nan 8.280 nan 0.000 0.523 15 Q N 0.552 120.465 119.800 0.188 0.000 2.077 15 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 15 Q C 1.981 178.087 176.000 0.177 0.000 0.989 15 Q CA 1.666 57.551 55.803 0.137 0.000 0.853 15 Q CB -0.678 28.143 28.738 0.138 0.000 0.907 15 Q HN 0.358 nan 8.270 nan 0.000 0.418 16 L N 0.896 122.239 121.223 0.199 0.000 2.079 16 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 16 L C 2.315 179.329 176.870 0.240 0.000 1.081 16 L CA 1.812 56.812 54.840 0.267 0.000 0.752 16 L CB -0.898 41.232 42.059 0.119 0.000 0.896 16 L HN 0.335 nan 8.230 nan 0.000 0.433 17 E N -0.271 120.015 120.200 0.144 0.000 2.160 17 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 17 E C 1.720 178.360 176.600 0.066 0.000 0.991 17 E CA 0.716 57.180 56.400 0.107 0.000 0.810 17 E CB -0.088 29.678 29.700 0.110 0.000 0.742 17 E HN 0.543 nan 8.360 nan 0.000 0.466 18 N N -0.070 118.630 118.700 0.000 0.000 2.443 18 N HA -0.162 4.577 4.740 -0.001 0.000 0.184 18 N C 1.163 176.542 175.510 -0.218 0.000 1.037 18 N CA 0.776 53.742 53.050 -0.140 0.000 0.896 18 N CB -0.268 38.075 38.487 -0.240 0.000 0.959 18 N HN 0.369 nan 8.380 nan 0.000 0.442 19 Y N 0.006 120.318 120.300 0.020 0.000 2.482 19 Y HA 0.164 4.713 4.550 -0.001 0.000 0.270 19 Y C 1.152 177.059 175.900 0.012 0.000 1.152 19 Y CA -0.572 57.536 58.100 0.014 0.000 1.292 19 Y CB 0.093 38.560 38.460 0.011 0.000 1.070 19 Y HN -0.096 nan 8.280 nan 0.000 0.528 20 C N 2.194 121.575 119.300 0.136 0.000 2.676 20 C HA 0.023 4.482 4.460 -0.001 0.000 0.416 20 C C 0.966 175.989 174.990 0.055 0.000 1.299 20 C CA -1.154 57.914 59.018 0.084 0.000 2.048 20 C CB -0.474 27.302 27.740 0.062 0.000 2.713 20 C HN 0.406 nan 8.230 nan 0.000 0.624 21 N N 0.000 118.727 118.700 0.046 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.069 53.050 0.031 0.000 0.885 21 N CB 0.000 38.503 38.487 0.027 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667