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_D 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 -0.287 119.356 119.914 -0.452 0.000 2.546 2 V HA -0.235 3.508 4.120 -0.628 0.000 0.279 2 V C -1.042 174.955 176.094 -0.162 0.000 0.968 2 V CA 0.878 62.940 62.300 -0.397 0.000 1.157 2 V CB -0.642 31.052 31.823 -0.214 0.000 0.938 2 V HN -0.326 7.681 8.190 -0.305 0.000 0.464 3 N N 6.975 125.598 118.700 -0.129 0.000 2.776 3 N HA 0.072 4.826 4.740 0.022 0.000 0.319 3 N C 0.468 175.996 175.510 0.030 0.000 1.316 3 N CA -1.338 51.716 53.050 0.008 0.000 0.890 3 N CB 2.658 41.193 38.487 0.080 0.000 1.165 3 N HN -0.354 7.885 8.380 -0.234 0.000 0.596 4 Q N -2.122 117.715 119.800 0.062 0.000 1.920 4 Q HA -0.546 3.860 4.340 0.108 0.000 0.239 4 Q C 1.357 177.407 176.000 0.083 0.000 2.739 4 Q CA 3.073 58.929 55.803 0.089 0.000 0.504 4 Q CB -1.388 27.403 28.738 0.089 0.000 0.891 4 Q HN 0.468 8.779 8.270 0.069 0.000 0.524 5 H N 0.624 119.691 119.070 -0.005 0.000 2.489 5 H HA -0.214 4.346 4.556 0.005 0.000 0.295 5 H C 0.668 175.961 175.328 -0.058 0.000 1.082 5 H CA 2.829 58.864 56.048 -0.021 0.000 1.295 5 H CB 0.106 29.845 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 -4.787 116.423 121.223 -0.022 0.000 2.609 6 L HA 0.121 4.361 4.340 -0.166 0.000 0.230 6 L C 0.610 177.402 176.870 -0.130 0.000 1.064 6 L CA 1.114 55.899 54.840 -0.093 0.000 0.873 6 L CB 0.460 42.510 42.059 -0.014 0.000 1.139 6 L HN -0.859 7.221 8.230 0.032 0.169 0.490 7 C N -0.457 118.816 119.300 -0.046 0.000 2.500 7 C HA -0.111 4.376 4.460 0.045 0.000 0.279 7 C C 2.494 177.452 174.990 -0.054 0.000 1.288 7 C CA 1.813 60.831 59.018 -0.000 0.000 1.710 7 C CB -1.001 26.775 27.740 0.060 0.000 2.052 7 C HN 0.000 8.112 8.230 -0.008 0.113 0.488 8 G N 0.371 109.157 108.800 -0.023 0.000 2.469 8 G HA2 -0.446 3.579 3.960 0.109 0.000 0.220 8 G HA3 -0.446 3.583 3.960 0.116 0.000 0.220 8 G C 0.626 175.312 174.900 -0.357 0.000 1.136 8 G CA 2.431 47.511 45.100 -0.034 0.000 0.759 8 G HN 0.446 8.625 8.290 0.018 0.122 0.562 9 S N 1.251 116.692 115.700 -0.431 0.000 2.420 9 S HA -0.378 3.809 4.470 -0.471 0.000 0.237 9 S C 1.615 175.910 174.600 -0.509 0.000 1.023 9 S CA 2.951 60.821 58.200 -0.550 0.000 0.991 9 S CB -0.261 62.536 63.200 -0.672 0.000 0.792 9 S HN 0.028 8.102 8.310 -0.373 0.012 0.488 10 H N -0.960 118.032 119.070 -0.129 0.000 2.654 10 H HA 0.326 4.977 4.556 -0.091 -0.150 0.264 10 H C 1.418 176.692 175.328 -0.090 0.000 0.954 10 H CA -0.344 55.651 56.048 -0.090 0.000 1.199 10 H CB 0.645 30.379 29.762 -0.047 0.000 1.446 10 H HN -0.261 7.621 8.280 -0.417 0.148 0.516 11 L N -1.207 120.003 121.223 -0.023 0.000 2.093 11 L HA -0.263 4.090 4.340 0.022 0.000 0.208 11 L C 1.669 178.471 176.870 -0.114 0.000 1.085 11 L CA 2.936 57.768 54.840 -0.013 0.000 0.755 11 L CB -0.588 41.519 42.059 0.080 0.000 0.904 11 L HN -0.819 7.237 8.230 -0.082 0.124 0.435 12 V N -4.145 115.616 119.914 -0.256 0.000 2.515 12 V HA -0.408 3.463 4.120 -0.415 0.000 0.250 12 V C 1.337 177.260 176.094 -0.285 0.000 1.058 12 V CA 3.966 66.064 62.300 -0.337 0.000 1.064 12 V CB -1.273 30.360 31.823 -0.317 0.000 0.675 12 V HN -0.115 7.867 8.190 -0.331 0.009 0.461 13 E N 0.895 121.020 120.200 -0.125 0.000 2.085 13 E HA -0.393 4.023 4.350 0.110 0.000 0.194 13 E C 2.113 178.852 176.600 0.231 0.000 0.994 13 E CA 3.096 59.562 56.400 0.111 0.000 0.801 13 E CB -0.552 29.228 29.700 0.133 0.000 0.743 13 E HN -0.221 7.962 8.360 -0.110 0.111 0.453 14 A N -1.595 121.254 122.820 0.048 0.000 2.016 14 A HA -0.114 4.210 4.320 0.006 0.000 0.217 14 A C 1.877 179.416 177.584 -0.075 0.000 1.162 14 A CA 2.412 54.447 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 -0.696 7.453 8.150 0.004 0.004 0.450 15 L N -0.495 120.610 121.223 -0.196 0.000 1.955 15 L HA -0.438 3.717 4.340 -0.309 0.000 0.213 15 L C 1.846 178.480 176.870 -0.394 0.000 1.072 15 L CA 3.430 58.005 54.840 -0.442 0.000 0.755 15 L CB -0.000 41.478 42.059 -0.968 0.000 0.888 15 L HN -0.246 7.748 8.230 -0.198 0.117 0.432 16 Y N -4.426 115.429 120.300 -0.742 0.000 2.574 16 Y HA -0.179 4.189 4.550 -0.305 0.000 0.294 16 Y C 1.518 177.316 175.900 -0.170 0.000 1.142 16 Y CA -0.717 57.173 58.100 -0.350 0.000 1.314 16 Y CB -1.492 36.923 38.460 -0.076 0.000 0.991 16 Y HN -0.358 7.692 8.280 -0.383 0.000 0.555 17 L N 0.180 121.247 121.223 -0.259 0.000 2.072 17 L HA -0.263 3.732 4.340 -0.575 0.000 0.205 17 L C 1.545 178.291 176.870 -0.205 0.000 1.079 17 L CA 3.077 57.700 54.840 -0.362 0.000 0.752 17 L CB 0.072 42.007 42.059 -0.207 0.000 0.906 17 L HN -0.722 7.345 8.230 0.020 0.175 0.436 18 V N -1.513 118.314 119.914 -0.144 0.000 2.453 18 V HA -0.334 3.730 4.120 -0.092 0.000 0.247 18 V C 1.905 177.945 176.094 -0.089 0.000 1.048 18 V CA 2.788 65.026 62.300 -0.104 0.000 1.049 18 V CB -0.409 31.360 31.823 -0.091 0.000 0.672 18 V HN -0.248 7.773 8.190 -0.140 0.086 0.457 19 C N -2.696 116.549 119.300 -0.092 0.000 2.464 19 C HA -0.095 4.350 4.460 -0.025 0.000 0.278 19 C C 0.930 175.896 174.990 -0.039 0.000 1.375 19 C CA 1.906 60.901 59.018 -0.037 0.000 1.761 19 C CB -0.574 27.175 27.740 0.015 0.000 1.944 19 C HN -0.107 7.972 8.230 -0.121 0.079 0.509 20 G N 0.765 109.506 108.800 -0.099 0.000 2.720 20 G HA2 -0.472 3.379 3.960 -0.182 0.000 0.293 20 G HA3 -0.472 3.441 3.960 -0.077 0.000 0.293 20 G C -0.050 174.813 174.900 -0.061 0.000 1.256 20 G CA 1.631 46.664 45.100 -0.112 0.000 0.974 20 G HN 0.148 8.126 8.290 -0.150 0.222 0.551 21 E N 3.256 123.449 120.200 -0.013 0.000 2.318 21 E HA -0.003 4.365 4.350 0.030 0.000 0.193 21 E C 0.566 177.209 176.600 0.072 0.000 0.998 21 E CA 0.059 56.475 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 0.163 8.513 8.360 -0.016 0.000 0.492 22 R N -0.521 120.022 120.500 0.072 0.000 2.893 22 R HA -0.101 4.295 4.340 0.094 0.000 0.279 22 R C 0.147 176.559 176.300 0.186 0.000 1.076 22 R CA 0.522 56.686 56.100 0.106 0.000 1.203 22 R CB 0.711 31.064 30.300 0.088 0.000 1.137 22 R HN -0.701 7.568 8.270 0.044 0.028 0.541 23 G N -1.829 107.095 108.800 0.208 0.000 3.016 23 G HA2 0.408 4.629 3.960 0.435 0.000 0.270 23 G HA3 0.408 4.475 3.960 0.178 0.000 0.270 23 G C -1.975 173.160 174.900 0.391 0.000 1.352 23 G CA -0.725 44.554 45.100 0.300 0.000 1.060 23 G HN -0.161 8.228 8.290 0.164 0.000 0.538 24 F N -1.913 118.047 119.950 0.015 0.000 2.719 24 F HA 0.224 4.641 4.527 -0.185 0.000 0.309 24 F C -1.993 173.771 175.800 -0.060 0.000 1.138 24 F CA -1.472 56.447 58.000 -0.134 0.000 0.943 24 F CB 0.926 39.809 39.000 -0.196 0.000 1.304 24 F HN -0.319 7.908 8.300 -0.121 0.000 0.445 25 F N 0.462 120.433 119.950 0.035 0.000 2.411 25 F HA 0.326 4.717 4.527 -0.227 0.000 0.352 25 F C -1.370 174.482 175.800 0.086 0.000 1.123 25 F CA -1.538 56.421 58.000 -0.068 0.000 1.044 25 F CB 0.806 39.796 39.000 -0.017 0.000 1.135 25 F HN -0.264 7.257 8.300 -1.298 0.000 0.461 26 Y N 6.567 126.860 120.300 -0.012 0.000 2.334 26 Y HA 0.166 4.808 4.550 0.152 0.000 0.336 26 Y C -1.069 174.886 175.900 0.091 0.000 0.960 26 Y CA -0.757 57.396 58.100 0.088 0.000 1.164 26 Y CB 0.931 39.443 38.460 0.086 0.000 1.155 26 Y HN 0.336 8.652 8.280 0.061 0.000 0.478 27 T N 7.862 122.224 114.554 -0.321 0.000 2.977 27 T HA 0.375 4.684 4.350 -0.068 0.000 0.346 27 T C -1.792 172.694 174.700 -0.357 0.000 1.140 27 T CA -3.644 58.339 62.100 -0.195 0.000 1.040 27 T CB -0.173 68.665 68.868 -0.050 0.000 1.046 27 T HN 0.256 8.245 8.240 -0.419 0.000 0.494 28 P HA 0.061 4.309 4.420 -0.287 0.000 0.226 28 P C -1.604 175.668 177.300 -0.047 0.000 1.783 28 P CA -0.381 62.619 63.100 -0.166 0.000 0.980 28 P CB -1.553 30.208 31.700 0.103 0.000 1.967 29 K N 2.111 122.471 120.400 -0.066 0.000 2.695 29 K HA 0.178 4.495 4.320 -0.005 0.000 0.255 29 K C -1.028 175.557 176.600 -0.026 0.000 1.016 29 K CA 0.016 56.289 56.287 -0.023 0.000 0.928 29 K CB 1.573 34.066 32.500 -0.011 0.000 1.235 29 K HN -0.237 7.873 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