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 3aiy_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 4.545 4.527 0.030 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1 F CB 0.000 39.014 39.000 0.024 0.000 1.145 2 V N -0.277 119.364 119.914 -0.454 0.000 2.546 2 V HA -0.234 3.509 4.120 -0.628 0.000 0.279 2 V C -1.041 174.956 176.094 -0.162 0.000 0.968 2 V CA 0.870 62.931 62.300 -0.398 0.000 1.157 2 V CB -0.642 31.052 31.823 -0.215 0.000 0.938 2 V HN -0.326 7.680 8.190 -0.307 0.000 0.464 3 N N 6.988 125.611 118.700 -0.129 0.000 2.776 3 N HA 0.072 4.825 4.740 0.022 0.000 0.319 3 N C 0.469 175.997 175.510 0.030 0.000 1.316 3 N CA -1.335 51.720 53.050 0.008 0.000 0.890 3 N CB 2.645 41.180 38.487 0.080 0.000 1.165 3 N HN -0.351 7.889 8.380 -0.233 0.000 0.596 4 Q N -2.126 117.711 119.800 0.062 0.000 1.920 4 Q HA -0.546 3.859 4.340 0.108 0.000 0.239 4 Q C 1.366 177.416 176.000 0.084 0.000 2.739 4 Q CA 3.074 58.930 55.803 0.089 0.000 0.504 4 Q CB -1.385 27.406 28.738 0.089 0.000 0.891 4 Q HN 0.465 8.777 8.270 0.069 0.000 0.524 5 H N 0.647 119.715 119.070 -0.004 0.000 2.489 5 H HA -0.215 4.345 4.556 0.006 0.000 0.295 5 H C 0.677 175.970 175.328 -0.058 0.000 1.082 5 H CA 2.827 58.863 56.048 -0.021 0.000 1.295 5 H CB 0.106 29.846 29.762 -0.038 0.000 1.380 5 H HN -0.119 8.252 8.280 0.168 0.010 0.548 6 L N -4.726 116.485 121.223 -0.020 0.000 2.609 6 L HA 0.119 4.360 4.340 -0.165 0.000 0.230 6 L C 0.610 177.402 176.870 -0.130 0.000 1.064 6 L CA 1.121 55.906 54.840 -0.092 0.000 0.873 6 L CB 0.456 42.506 42.059 -0.014 0.000 1.139 6 L HN -0.861 7.220 8.230 0.033 0.169 0.490 7 C N -0.461 118.811 119.300 -0.046 0.000 2.500 7 C HA -0.113 4.374 4.460 0.044 0.000 0.279 7 C C 2.496 177.454 174.990 -0.054 0.000 1.288 7 C CA 1.821 60.839 59.018 -0.001 0.000 1.710 7 C CB -1.006 26.770 27.740 0.060 0.000 2.052 7 C HN 0.000 8.113 8.230 -0.008 0.113 0.488 8 G N 0.371 109.157 108.800 -0.022 0.000 2.469 8 G HA2 -0.446 3.581 3.960 0.112 0.000 0.220 8 G HA3 -0.446 3.586 3.960 0.121 0.000 0.220 8 G C 0.630 175.316 174.900 -0.357 0.000 1.136 8 G CA 2.433 47.514 45.100 -0.032 0.000 0.759 8 G HN 0.467 8.646 8.290 0.019 0.123 0.562 9 S N 1.222 116.665 115.700 -0.429 0.000 2.420 9 S HA -0.373 3.815 4.470 -0.470 0.000 0.237 9 S C 1.600 175.896 174.600 -0.507 0.000 1.023 9 S CA 2.941 60.813 58.200 -0.547 0.000 0.991 9 S CB -0.258 62.541 63.200 -0.669 0.000 0.792 9 S HN 0.014 8.090 8.310 -0.371 0.012 0.488 10 H N -0.932 118.060 119.070 -0.130 0.000 2.654 10 H HA 0.326 4.976 4.556 -0.092 -0.149 0.264 10 H C 1.425 176.698 175.328 -0.091 0.000 0.954 10 H CA -0.336 55.657 56.048 -0.091 0.000 1.199 10 H CB 0.674 30.407 29.762 -0.048 0.000 1.446 10 H HN -0.249 7.635 8.280 -0.412 0.149 0.516 11 L N -1.203 120.007 121.223 -0.023 0.000 2.093 11 L HA -0.264 4.089 4.340 0.021 0.000 0.208 11 L C 1.673 178.473 176.870 -0.116 0.000 1.085 11 L CA 2.947 57.778 54.840 -0.014 0.000 0.755 11 L CB -0.586 41.520 42.059 0.079 0.000 0.904 11 L HN -0.852 7.206 8.230 -0.082 0.123 0.435 12 V N -4.142 115.616 119.914 -0.259 0.000 2.515 12 V HA -0.412 3.453 4.120 -0.424 0.000 0.250 12 V C 1.344 177.265 176.094 -0.288 0.000 1.058 12 V CA 3.978 66.072 62.300 -0.343 0.000 1.064 12 V CB -1.275 30.356 31.823 -0.320 0.000 0.675 12 V HN -0.145 7.836 8.190 -0.335 0.009 0.461 13 E N 0.885 121.008 120.200 -0.128 0.000 2.085 13 E HA -0.393 4.021 4.350 0.106 0.000 0.194 13 E C 2.111 178.848 176.600 0.228 0.000 0.994 13 E CA 3.097 59.561 56.400 0.108 0.000 0.801 13 E CB -0.551 29.227 29.700 0.131 0.000 0.743 13 E HN -0.210 7.973 8.360 -0.112 0.111 0.453 14 A N -1.596 121.251 122.820 0.046 0.000 2.016 14 A HA -0.112 4.211 4.320 0.005 0.000 0.217 14 A C 1.878 179.416 177.584 -0.076 0.000 1.162 14 A CA 2.402 54.436 52.037 -0.005 0.000 0.662 14 A CB -0.549 18.437 19.000 -0.024 0.000 0.812 14 A HN -0.696 7.452 8.150 0.002 0.003 0.450 15 L N -0.475 120.630 121.223 -0.197 0.000 1.943 15 L HA -0.438 3.717 4.340 -0.309 0.000 0.215 15 L C 1.841 178.475 176.870 -0.393 0.000 1.074 15 L CA 3.434 58.009 54.840 -0.442 0.000 0.759 15 L CB -0.000 41.477 42.059 -0.970 0.000 0.888 15 L HN -0.235 7.757 8.230 -0.200 0.118 0.433 16 Y N -4.421 115.434 120.300 -0.741 0.000 2.574 16 Y HA -0.181 4.189 4.550 -0.300 0.000 0.294 16 Y C 1.521 177.320 175.900 -0.169 0.000 1.142 16 Y CA -0.697 57.195 58.100 -0.348 0.000 1.314 16 Y CB -1.495 36.922 38.460 -0.072 0.000 0.991 16 Y HN -0.360 7.687 8.280 -0.388 0.000 0.555 17 L N 0.164 121.229 121.223 -0.262 0.000 2.072 17 L HA -0.264 3.728 4.340 -0.579 0.000 0.205 17 L C 1.552 178.298 176.870 -0.207 0.000 1.079 17 L CA 3.085 57.706 54.840 -0.365 0.000 0.752 17 L CB 0.071 42.005 42.059 -0.208 0.000 0.906 17 L HN -0.725 7.344 8.230 0.021 0.174 0.436 18 V N -1.511 118.316 119.914 -0.145 0.000 2.453 18 V HA -0.335 3.730 4.120 -0.093 0.000 0.247 18 V C 1.901 177.942 176.094 -0.089 0.000 1.048 18 V CA 2.786 65.024 62.300 -0.104 0.000 1.049 18 V CB -0.410 31.358 31.823 -0.092 0.000 0.672 18 V HN -0.249 7.770 8.190 -0.140 0.087 0.457 19 C N -2.698 116.548 119.300 -0.091 0.000 2.464 19 C HA -0.094 4.351 4.460 -0.025 0.000 0.278 19 C C 0.926 175.893 174.990 -0.039 0.000 1.375 19 C CA 1.896 60.892 59.018 -0.037 0.000 1.761 19 C CB -0.576 27.174 27.740 0.016 0.000 1.944 19 C HN -0.104 7.975 8.230 -0.120 0.079 0.509 20 G N 0.780 109.521 108.800 -0.099 0.000 2.720 20 G HA2 -0.472 3.378 3.960 -0.183 0.000 0.293 20 G HA3 -0.472 3.441 3.960 -0.078 0.000 0.293 20 G C -0.049 174.814 174.900 -0.062 0.000 1.256 20 G CA 1.633 46.666 45.100 -0.112 0.000 0.974 20 G HN 0.150 8.127 8.290 -0.151 0.222 0.551 21 E N 3.251 123.443 120.200 -0.013 0.000 2.318 21 E HA -0.002 4.365 4.350 0.030 0.000 0.193 21 E C 0.568 177.211 176.600 0.072 0.000 0.998 21 E CA 0.058 56.474 56.400 0.027 0.000 0.859 21 E CB 0.282 29.993 29.700 0.019 0.000 0.812 21 E HN 0.162 8.513 8.360 -0.016 0.000 0.492 22 R N -0.530 120.013 120.500 0.072 0.000 2.893 22 R HA -0.102 4.294 4.340 0.094 0.000 0.279 22 R C 0.157 176.568 176.300 0.186 0.000 1.076 22 R CA 0.527 56.691 56.100 0.106 0.000 1.203 22 R CB 0.705 31.058 30.300 0.088 0.000 1.137 22 R HN -0.700 7.569 8.270 0.043 0.028 0.541 23 G N -1.868 107.057 108.800 0.207 0.000 3.016 23 G HA2 0.407 4.625 3.960 0.431 0.000 0.270 23 G HA3 0.407 4.472 3.960 0.176 0.000 0.270 23 G C -1.979 173.153 174.900 0.387 0.000 1.352 23 G CA -0.723 44.555 45.100 0.296 0.000 1.060 23 G HN -0.162 8.226 8.290 0.163 0.000 0.538 24 F N -1.889 118.070 119.950 0.016 0.000 2.719 24 F HA 0.225 4.640 4.527 -0.187 0.000 0.309 24 F C -1.996 173.768 175.800 -0.059 0.000 1.138 24 F CA -1.456 56.464 58.000 -0.134 0.000 0.943 24 F CB 0.936 39.820 39.000 -0.194 0.000 1.304 24 F HN -0.318 7.907 8.300 -0.125 0.000 0.445 25 F N 0.508 120.479 119.950 0.034 0.000 2.411 25 F HA 0.324 4.715 4.527 -0.227 0.000 0.352 25 F C -1.364 174.489 175.800 0.087 0.000 1.123 25 F CA -1.541 56.418 58.000 -0.068 0.000 1.044 25 F CB 0.792 39.782 39.000 -0.017 0.000 1.135 25 F HN -0.263 7.261 8.300 -1.292 0.000 0.461 26 Y N 6.605 126.900 120.300 -0.009 0.000 2.334 26 Y HA 0.165 4.808 4.550 0.155 0.000 0.336 26 Y C -1.068 174.887 175.900 0.093 0.000 0.960 26 Y CA -0.760 57.395 58.100 0.091 0.000 1.164 26 Y CB 0.915 39.430 38.460 0.091 0.000 1.155 26 Y HN 0.336 8.654 8.280 0.063 0.000 0.478 27 T N 7.875 122.236 114.554 -0.321 0.000 2.977 27 T HA 0.374 4.682 4.350 -0.070 0.000 0.346 27 T C -1.782 172.703 174.700 -0.358 0.000 1.140 27 T CA -3.646 58.336 62.100 -0.196 0.000 1.040 27 T CB -0.169 68.669 68.868 -0.050 0.000 1.046 27 T HN 0.253 8.244 8.240 -0.415 0.000 0.494 28 P HA 0.061 4.309 4.420 -0.287 0.000 0.226 28 P C -1.604 175.667 177.300 -0.048 0.000 1.783 28 P CA -0.382 62.617 63.100 -0.168 0.000 0.980 28 P CB -1.554 30.206 31.700 0.099 0.000 1.967 29 K N 2.093 122.453 120.400 -0.066 0.000 2.695 29 K HA 0.178 4.494 4.320 -0.006 0.000 0.255 29 K C -1.017 175.567 176.600 -0.026 0.000 1.016 29 K CA 0.019 56.292 56.287 -0.023 0.000 0.928 29 K CB 1.565 34.058 32.500 -0.012 0.000 1.235 29 K HN -0.248 7.862 8.250 -0.111 0.073 0.467 30 T N 0.000 114.545 114.554 -0.015 0.000 3.816 30 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.868 68.868 0.000 0.000 0.612 30 T HN 0.000 8.236 8.240 -0.007 0.000 0.658