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_L 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 39.015 39.000 0.024 0.000 1.145 2 V N -0.315 119.326 119.914 -0.454 0.000 2.546 2 V HA -0.235 3.508 4.120 -0.628 0.000 0.279 2 V C -1.036 174.961 176.094 -0.162 0.000 0.968 2 V CA 0.887 62.948 62.300 -0.399 0.000 1.157 2 V CB -0.634 31.061 31.823 -0.214 0.000 0.938 2 V HN -0.327 7.679 8.190 -0.307 0.000 0.464 3 N N 6.958 125.581 118.700 -0.130 0.000 2.776 3 N HA 0.071 4.824 4.740 0.021 0.000 0.319 3 N C 0.476 176.004 175.510 0.029 0.000 1.316 3 N CA -1.341 51.713 53.050 0.007 0.000 0.890 3 N CB 2.652 41.187 38.487 0.080 0.000 1.165 3 N HN -0.363 7.876 8.380 -0.234 0.000 0.596 4 Q N -2.121 117.716 119.800 0.061 0.000 1.920 4 Q HA -0.546 3.859 4.340 0.108 0.000 0.239 4 Q C 1.359 177.409 176.000 0.083 0.000 2.739 4 Q CA 3.072 58.928 55.803 0.089 0.000 0.504 4 Q CB -1.387 27.404 28.738 0.089 0.000 0.891 4 Q HN 0.467 8.778 8.270 0.069 0.000 0.524 5 H N 0.638 119.705 119.070 -0.005 0.000 2.489 5 H HA -0.214 4.345 4.556 0.006 0.000 0.295 5 H C 0.660 175.953 175.328 -0.058 0.000 1.082 5 H CA 2.823 58.859 56.048 -0.021 0.000 1.295 5 H CB 0.104 29.843 29.762 -0.038 0.000 1.380 5 H HN -0.117 8.253 8.280 0.168 0.010 0.548 6 L N -4.762 116.447 121.223 -0.022 0.000 2.609 6 L HA 0.119 4.359 4.340 -0.167 0.000 0.230 6 L C 0.604 177.396 176.870 -0.131 0.000 1.064 6 L CA 1.116 55.900 54.840 -0.093 0.000 0.873 6 L CB 0.459 42.509 42.059 -0.015 0.000 1.139 6 L HN -0.860 7.220 8.230 0.032 0.169 0.490 7 C N -0.457 118.815 119.300 -0.047 0.000 2.500 7 C HA -0.114 4.372 4.460 0.044 0.000 0.279 7 C C 2.499 177.457 174.990 -0.055 0.000 1.288 7 C CA 1.829 60.846 59.018 -0.001 0.000 1.710 7 C CB -1.004 26.772 27.740 0.059 0.000 2.052 7 C HN -0.000 8.112 8.230 -0.008 0.112 0.488 8 G N 0.364 109.150 108.800 -0.024 0.000 2.469 8 G HA2 -0.447 3.578 3.960 0.110 0.000 0.220 8 G HA3 -0.447 3.583 3.960 0.117 0.000 0.220 8 G C 0.625 175.311 174.900 -0.357 0.000 1.136 8 G CA 2.434 47.514 45.100 -0.033 0.000 0.759 8 G HN 0.454 8.632 8.290 0.018 0.123 0.562 9 S N 1.224 116.666 115.700 -0.430 0.000 2.420 9 S HA -0.374 3.814 4.470 -0.470 0.000 0.237 9 S C 1.580 175.876 174.600 -0.507 0.000 1.023 9 S CA 2.941 60.812 58.200 -0.548 0.000 0.991 9 S CB -0.261 62.536 63.200 -0.671 0.000 0.792 9 S HN 0.022 8.098 8.310 -0.372 0.011 0.488 10 H N -1.089 117.904 119.070 -0.129 0.000 2.654 10 H HA 0.332 4.983 4.556 -0.091 -0.149 0.264 10 H C 1.375 176.649 175.328 -0.090 0.000 0.954 10 H CA -0.375 55.620 56.048 -0.090 0.000 1.199 10 H CB 0.659 30.393 29.762 -0.047 0.000 1.446 10 H HN -0.254 7.629 8.280 -0.412 0.149 0.516 11 L N -1.198 120.012 121.223 -0.023 0.000 2.093 11 L HA -0.262 4.090 4.340 0.021 0.000 0.208 11 L C 1.660 178.461 176.870 -0.115 0.000 1.085 11 L CA 2.939 57.771 54.840 -0.014 0.000 0.755 11 L CB -0.581 41.526 42.059 0.079 0.000 0.904 11 L HN -0.795 7.261 8.230 -0.083 0.124 0.435 12 V N -4.149 115.610 119.914 -0.258 0.000 2.515 12 V HA -0.409 3.459 4.120 -0.420 0.000 0.250 12 V C 1.340 177.263 176.094 -0.286 0.000 1.058 12 V CA 3.985 66.081 62.300 -0.340 0.000 1.064 12 V CB -1.272 30.360 31.823 -0.319 0.000 0.675 12 V HN -0.121 7.860 8.190 -0.334 0.009 0.461 13 E N 0.904 121.030 120.200 -0.124 0.000 2.085 13 E HA -0.390 4.033 4.350 0.123 0.000 0.194 13 E C 2.103 178.842 176.600 0.232 0.000 0.994 13 E CA 3.101 59.570 56.400 0.115 0.000 0.801 13 E CB -0.552 29.229 29.700 0.135 0.000 0.743 13 E HN -0.198 7.985 8.360 -0.110 0.112 0.453 14 A N -1.586 121.263 122.820 0.048 0.000 2.016 14 A HA -0.113 4.210 4.320 0.005 0.000 0.217 14 A C 1.878 179.417 177.584 -0.076 0.000 1.162 14 A CA 2.403 54.438 52.037 -0.004 0.000 0.662 14 A CB -0.551 18.435 19.000 -0.023 0.000 0.812 14 A HN -0.695 7.454 8.150 0.004 0.003 0.450 15 L N -0.473 120.632 121.223 -0.196 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 -0.392 0.000 1.074 15 L CA 3.432 58.007 54.840 -0.442 0.000 0.759 15 L CB 0.001 41.478 42.059 -0.969 0.000 0.888 15 L HN -0.226 7.766 8.230 -0.199 0.118 0.433 16 Y N -4.428 115.427 120.300 -0.742 0.000 2.574 16 Y HA -0.181 4.188 4.550 -0.301 0.000 0.294 16 Y C 1.522 177.320 175.900 -0.168 0.000 1.142 16 Y CA -0.723 57.169 58.100 -0.348 0.000 1.314 16 Y CB -1.496 36.921 38.460 -0.072 0.000 0.991 16 Y HN -0.364 7.686 8.280 -0.384 0.000 0.555 17 L N 0.163 121.229 121.223 -0.262 0.000 2.072 17 L HA -0.264 3.731 4.340 -0.574 0.000 0.205 17 L C 1.548 178.295 176.870 -0.205 0.000 1.079 17 L CA 3.083 57.705 54.840 -0.363 0.000 0.752 17 L CB 0.077 42.011 42.059 -0.209 0.000 0.906 17 L HN -0.726 7.339 8.230 0.017 0.175 0.436 18 V N -1.532 118.296 119.914 -0.144 0.000 2.548 18 V HA -0.334 3.730 4.120 -0.092 0.000 0.249 18 V C 1.901 177.942 176.094 -0.088 0.000 1.055 18 V CA 2.785 65.022 62.300 -0.104 0.000 1.065 18 V CB -0.415 31.353 31.823 -0.091 0.000 0.681 18 V HN -0.249 7.771 8.190 -0.140 0.086 0.462 19 C N -2.688 116.558 119.300 -0.091 0.000 2.464 19 C HA -0.090 4.356 4.460 -0.024 0.000 0.278 19 C C 0.921 175.888 174.990 -0.038 0.000 1.375 19 C CA 1.871 60.867 59.018 -0.036 0.000 1.761 19 C CB -0.585 27.165 27.740 0.017 0.000 1.944 19 C HN -0.106 7.959 8.230 -0.120 0.094 0.509 20 G N 0.818 109.560 108.800 -0.097 0.000 2.720 20 G HA2 -0.475 3.377 3.960 -0.180 0.000 0.293 20 G HA3 -0.475 3.439 3.960 -0.077 0.000 0.293 20 G C -0.041 174.823 174.900 -0.060 0.000 1.256 20 G CA 1.664 46.697 45.100 -0.110 0.000 0.974 20 G HN 0.141 8.119 8.290 -0.148 0.223 0.551 21 E N 3.266 123.458 120.200 -0.012 0.000 2.318 21 E HA -0.002 4.367 4.350 0.031 0.000 0.193 21 E C 0.562 177.206 176.600 0.073 0.000 0.998 21 E CA 0.051 56.468 56.400 0.028 0.000 0.859 21 E CB 0.280 29.991 29.700 0.019 0.000 0.812 21 E HN 0.160 8.511 8.360 -0.015 0.000 0.492 22 R N -0.503 120.040 120.500 0.072 0.000 2.893 22 R HA -0.100 4.296 4.340 0.095 0.000 0.279 22 R C 0.146 176.558 176.300 0.187 0.000 1.076 22 R CA 0.520 56.684 56.100 0.107 0.000 1.203 22 R CB 0.711 31.064 30.300 0.088 0.000 1.137 22 R HN -0.696 7.573 8.270 0.044 0.028 0.541 23 G N -1.802 107.122 108.800 0.208 0.000 2.932 23 G HA2 0.408 4.629 3.960 0.435 0.000 0.283 23 G HA3 0.408 4.474 3.960 0.177 0.000 0.283 23 G C -1.970 173.162 174.900 0.388 0.000 1.336 23 G CA -0.729 44.550 45.100 0.298 0.000 1.056 23 G HN -0.162 8.227 8.290 0.164 0.000 0.522 24 F N -1.890 118.069 119.950 0.015 0.000 2.693 24 F HA 0.226 4.643 4.527 -0.184 0.000 0.309 24 F C -1.988 173.776 175.800 -0.059 0.000 1.129 24 F CA -1.487 56.433 58.000 -0.133 0.000 0.948 24 F CB 0.944 39.827 39.000 -0.195 0.000 1.315 24 F HN -0.319 7.903 8.300 -0.130 0.000 0.447 25 F N 0.467 120.438 119.950 0.035 0.000 2.411 25 F HA 0.325 4.716 4.527 -0.227 0.000 0.352 25 F C -1.367 174.485 175.800 0.087 0.000 1.123 25 F CA -1.539 56.420 58.000 -0.068 0.000 1.044 25 F CB 0.794 39.784 39.000 -0.017 0.000 1.135 25 F HN -0.263 7.260 8.300 -1.295 0.000 0.461 26 Y N 6.564 126.857 120.300 -0.011 0.000 2.334 26 Y HA 0.166 4.808 4.550 0.154 0.000 0.336 26 Y C -1.065 174.890 175.900 0.091 0.000 0.960 26 Y CA -0.753 57.400 58.100 0.089 0.000 1.164 26 Y CB 0.940 39.454 38.460 0.089 0.000 1.155 26 Y HN 0.335 8.652 8.280 0.061 0.000 0.478 27 T N 7.849 122.211 114.554 -0.321 0.000 2.977 27 T HA 0.374 4.684 4.350 -0.068 0.000 0.346 27 T C -1.794 172.692 174.700 -0.356 0.000 1.140 27 T CA -3.632 58.351 62.100 -0.194 0.000 1.040 27 T CB -0.168 68.670 68.868 -0.050 0.000 1.046 27 T HN 0.255 8.242 8.240 -0.422 0.000 0.494 28 P HA 0.062 4.310 4.420 -0.287 0.000 0.226 28 P C -1.606 175.666 177.300 -0.047 0.000 1.783 28 P CA -0.384 62.616 63.100 -0.166 0.000 0.980 28 P CB -1.549 30.212 31.700 0.102 0.000 1.967 29 K N 2.105 122.465 120.400 -0.066 0.000 2.695 29 K HA 0.178 4.495 4.320 -0.005 0.000 0.255 29 K C -1.023 175.562 176.600 -0.026 0.000 1.016 29 K CA 0.015 56.288 56.287 -0.023 0.000 0.928 29 K CB 1.563 34.056 32.500 -0.011 0.000 1.235 29 K HN -0.244 7.866 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