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 1yyb_4_A DATA FIRST_RESID 1 DATA SEQUENCE SADEELEALR RQRLAELQAK HGDPGD 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 S HA 0.000 4.470 4.470 0.001 0.000 0.327 1 S C 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 A N 4.427 127.248 122.820 0.001 0.000 1.863 2 A HA -0.374 3.947 4.320 0.001 0.000 0.218 2 A C 1.414 178.999 177.584 0.001 0.000 1.233 2 A CA 3.230 55.268 52.037 0.001 0.000 0.655 2 A CB -0.308 18.692 19.000 0.001 0.000 0.839 2 A HN 0.193 8.344 8.150 0.001 0.000 0.454 3 D N -3.252 117.148 120.400 0.001 0.000 2.183 3 D HA -0.170 4.471 4.640 0.001 0.000 0.205 3 D C 1.944 178.245 176.300 0.001 0.000 0.962 3 D CA 2.196 56.197 54.000 0.001 0.000 0.849 3 D CB -0.302 40.498 40.800 0.001 0.000 0.978 3 D HN 0.105 8.476 8.370 0.001 0.000 0.488 4 E N 0.347 120.548 120.200 0.001 0.000 2.023 4 E HA -0.395 4.140 4.350 0.001 -0.185 0.196 4 E C 2.089 178.690 176.600 0.001 0.000 1.003 4 E CA 2.918 59.318 56.400 0.001 0.000 0.809 4 E CB -0.211 29.489 29.700 0.001 0.000 0.755 4 E HN 0.110 8.470 8.360 0.001 0.000 0.449 5 E N -0.756 119.444 120.200 0.001 0.000 2.049 5 E HA -0.324 4.027 4.350 0.001 0.000 0.198 5 E C 2.649 179.249 176.600 0.001 0.000 1.007 5 E CA 2.807 59.207 56.400 0.001 0.000 0.809 5 E CB -0.256 29.444 29.700 0.001 0.000 0.749 5 E HN 0.145 8.352 8.360 0.001 0.154 0.450 6 L N -0.889 120.335 121.223 0.001 0.000 2.127 6 L HA -0.331 4.010 4.340 0.001 0.000 0.211 6 L C 1.896 178.767 176.870 0.001 0.000 1.089 6 L CA 2.939 57.780 54.840 0.001 0.000 0.757 6 L CB -0.023 42.037 42.059 0.001 0.000 0.899 6 L HN -0.669 7.562 8.230 0.001 0.000 0.434 7 E N -1.203 118.998 120.200 0.001 0.000 2.130 7 E HA -0.488 3.863 4.350 0.002 0.000 0.196 7 E C 1.790 178.390 176.600 0.002 0.000 0.998 7 E CA 3.392 59.793 56.400 0.001 0.000 0.806 7 E CB -0.237 29.464 29.700 0.001 0.000 0.738 7 E HN 0.457 8.588 8.360 0.001 0.230 0.459 8 A N -1.319 121.502 122.820 0.002 0.000 1.968 8 A HA -0.143 4.178 4.320 0.002 0.000 0.217 8 A C 2.205 179.791 177.584 0.002 0.000 1.169 8 A CA 2.608 54.646 52.037 0.002 0.000 0.638 8 A CB -0.527 18.474 19.000 0.001 0.000 0.812 8 A HN -0.330 7.699 8.150 0.001 0.121 0.446 9 L N -0.723 120.501 121.223 0.002 0.000 2.095 9 L HA -0.242 4.099 4.340 0.002 0.000 0.204 9 L C 1.653 178.524 176.870 0.002 0.000 1.080 9 L CA 2.764 57.606 54.840 0.002 0.000 0.759 9 L CB -0.543 41.517 42.059 0.002 0.000 0.914 9 L HN -0.495 7.589 8.230 0.002 0.147 0.439 10 R N -2.231 118.270 120.500 0.002 0.000 2.119 10 R HA -0.192 4.150 4.340 0.002 0.000 0.222 10 R C 2.790 179.092 176.300 0.003 0.000 1.088 10 R CA 3.037 59.139 56.100 0.002 0.000 0.984 10 R CB -0.525 29.776 30.300 0.002 0.000 0.884 10 R HN 0.957 9.096 8.270 0.002 0.133 0.447 11 R N -1.230 119.272 120.500 0.003 0.000 2.127 11 R HA -0.071 4.271 4.340 0.004 0.000 0.217 11 R C 2.627 178.929 176.300 0.004 0.000 1.074 11 R CA 2.271 58.373 56.100 0.003 0.000 0.991 11 R CB -0.561 29.741 30.300 0.003 0.000 0.895 11 R HN 0.031 8.181 8.270 0.002 0.121 0.450 12 Q N -0.011 119.791 119.800 0.003 0.000 2.016 12 Q HA -0.229 4.113 4.340 0.004 0.000 0.200 12 Q C 2.620 178.622 176.000 0.004 0.000 0.978 12 Q CA 3.100 58.905 55.803 0.003 0.000 0.833 12 Q CB -0.105 28.634 28.738 0.003 0.000 0.895 12 Q HN -0.164 7.912 8.270 0.003 0.195 0.427 13 R N -1.567 118.935 120.500 0.004 0.000 2.119 13 R HA -0.177 4.166 4.340 0.004 0.000 0.222 13 R C 2.566 178.869 176.300 0.005 0.000 1.088 13 R CA 2.799 58.902 56.100 0.004 0.000 0.984 13 R CB 0.323 30.625 30.300 0.003 0.000 0.884 13 R HN -0.387 7.885 8.270 0.003 0.000 0.447 14 L N -0.767 120.459 121.223 0.005 0.000 2.071 14 L HA -0.033 4.311 4.340 0.006 0.000 0.201 14 L C 0.956 177.831 176.870 0.007 0.000 1.076 14 L CA 2.932 57.776 54.840 0.006 0.000 0.755 14 L CB -0.516 41.546 42.059 0.005 0.000 0.915 14 L HN 0.247 8.360 8.230 0.004 0.119 0.445 15 A N -2.078 120.745 122.820 0.006 0.000 2.024 15 A HA -0.356 3.969 4.320 0.007 0.000 0.220 15 A C 2.373 179.962 177.584 0.009 0.000 1.164 15 A CA 3.019 55.060 52.037 0.007 0.000 0.643 15 A CB -0.951 18.052 19.000 0.005 0.000 0.806 15 A HN 0.164 8.181 8.150 0.005 0.136 0.451 16 E N -2.654 117.551 120.200 0.008 0.000 2.038 16 E HA -0.339 4.016 4.350 0.010 0.000 0.195 16 E C 1.039 177.647 176.600 0.013 0.000 1.000 16 E CA 2.634 59.040 56.400 0.010 0.000 0.803 16 E CB -0.039 29.665 29.700 0.008 0.000 0.750 16 E HN -0.610 7.723 8.360 0.007 0.031 0.448 17 L N -2.611 118.620 121.223 0.013 0.000 2.102 17 L HA -0.153 4.199 4.340 0.019 0.000 0.202 17 L C 2.091 178.975 176.870 0.023 0.000 1.076 17 L CA 2.310 57.161 54.840 0.017 0.000 0.761 17 L CB 0.335 42.402 42.059 0.013 0.000 0.921 17 L HN -0.799 7.438 8.230 0.011 0.000 0.444 18 Q N -2.150 117.661 119.800 0.018 0.000 2.297 18 Q HA -0.350 4.004 4.340 0.023 0.000 0.208 18 Q C 1.120 177.132 176.000 0.020 0.000 0.981 18 Q CA 2.774 58.588 55.803 0.019 0.000 0.876 18 Q CB 0.114 28.859 28.738 0.013 0.000 0.921 18 Q HN 0.208 8.486 8.270 0.014 0.000 0.446 19 A N -4.545 118.287 122.820 0.019 0.000 2.842 19 A HA 0.167 4.494 4.320 0.013 0.000 0.298 19 A C -0.184 177.415 177.584 0.026 0.000 1.293 19 A CA -0.330 51.717 52.037 0.017 0.000 0.959 19 A CB -0.756 18.251 19.000 0.011 0.000 1.119 19 A HN -0.483 7.632 8.150 0.018 0.046 0.564 20 K N -0.833 119.593 120.400 0.044 0.000 2.290 20 K HA -0.011 4.343 4.320 0.056 0.000 0.225 20 K C 0.844 177.516 176.600 0.119 0.000 1.060 20 K CA 1.456 57.785 56.287 0.070 0.000 0.903 20 K CB 0.563 33.104 32.500 0.068 0.000 1.158 20 K HN -0.333 7.859 8.250 0.046 0.086 0.460 21 H N -1.696 117.374 119.070 -0.000 0.000 2.336 21 H HA 0.081 4.637 4.556 -0.000 0.000 0.307 21 H C -0.109 175.219 175.328 -0.000 0.000 1.056 21 H CA 0.314 56.362 56.048 -0.000 0.000 1.471 21 H CB 1.836 31.598 29.762 -0.000 0.000 1.502 21 H HN 0.097 8.480 8.280 0.172 0.000 0.630 22 G N -1.261 107.599 108.800 0.100 0.000 2.326 22 G HA2 -0.240 3.733 3.960 0.022 0.000 0.413 22 G HA3 -0.240 3.704 3.960 -0.027 0.000 0.413 22 G C -2.066 172.864 174.900 0.050 0.000 1.444 22 G CA -0.156 44.960 45.100 0.027 0.000 1.002 22 G HN -0.284 8.109 8.290 0.173 0.000 0.649 23 D N 0.607 121.022 120.400 0.026 0.000 2.378 23 D HA 0.254 4.918 4.640 0.040 0.000 0.265 23 D C -1.267 175.041 176.300 0.014 0.000 1.229 23 D CA -1.941 52.075 54.000 0.027 0.000 0.914 23 D CB 0.585 41.399 40.800 0.023 0.000 1.140 23 D HN -0.082 8.296 8.370 0.013 0.000 0.516 24 P HA -0.127 4.293 4.420 -0.001 0.000 0.217 24 P C 0.032 177.336 177.300 0.007 0.000 1.148 24 P CA 0.461 63.565 63.100 0.006 0.000 0.828 24 P CB 0.686 32.390 31.700 0.007 0.000 0.783 25 G N -2.202 106.604 108.800 0.010 0.000 2.439 25 G HA2 -0.116 3.848 3.960 0.007 0.000 0.212 25 G HA3 -0.116 3.850 3.960 0.010 0.000 0.212 25 G C 0.171 175.076 174.900 0.007 0.000 1.199 25 G CA 0.144 45.249 45.100 0.008 0.000 0.807 25 G HN 0.072 8.346 8.290 0.015 0.025 0.537 26 D N 0.000 120.405 120.400 0.009 0.000 6.856 26 D HA 0.000 4.644 4.640 0.006 0.000 0.175 26 D CA 0.000 54.005 54.000 0.008 0.000 0.868 26 D CB 0.000 40.806 40.800 0.009 0.000 0.688 26 D HN 0.000 8.719 8.370 0.012 -0.342 0.683