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 1hiq_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGSFYTPKT 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 4.511 4.527 -0.026 0.000 0.279 1 F C 0.000 175.778 175.800 -0.037 0.000 0.967 1 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 1 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 2 V N 4.243 123.781 119.914 -0.627 0.000 2.611 2 V HA 0.246 4.273 4.120 -0.155 0.000 0.286 2 V C -1.412 174.474 176.094 -0.346 0.000 1.118 2 V CA 0.313 62.400 62.300 -0.356 0.000 1.334 2 V CB -0.914 30.714 31.823 -0.324 0.000 1.555 2 V HN -0.194 7.100 8.190 -1.493 0.000 0.594 3 N N 5.676 124.213 118.700 -0.272 0.000 2.898 3 N HA 0.271 4.855 4.740 -0.260 0.000 0.245 3 N C -1.624 173.744 175.510 -0.237 0.000 1.185 3 N CA -0.137 52.765 53.050 -0.246 0.000 0.879 3 N CB -0.129 38.230 38.487 -0.214 0.000 1.157 3 N HN 0.096 8.266 8.380 -0.220 0.078 0.503 4 Q N 1.313 120.956 119.800 -0.261 0.000 2.668 4 Q HA 0.169 4.331 4.340 -0.297 0.000 0.298 4 Q C -1.294 174.475 176.000 -0.385 0.000 1.071 4 Q CA -1.112 54.526 55.803 -0.275 0.000 0.789 4 Q CB 2.238 30.895 28.738 -0.136 0.000 1.497 4 Q HN 0.062 8.188 8.270 -0.240 0.000 0.460 5 H N -0.084 118.948 119.070 -0.063 0.000 2.467 5 H HA 0.235 4.773 4.556 -0.030 0.000 0.326 5 H C -0.620 174.681 175.328 -0.045 0.000 1.094 5 H CA -0.598 55.429 56.048 -0.036 0.000 1.253 5 H CB 0.969 30.724 29.762 -0.012 0.000 1.439 5 H HN 0.201 8.510 8.280 0.048 0.000 0.479 6 L N 5.097 126.369 121.223 0.081 0.000 2.581 6 L HA 0.280 4.691 4.340 0.119 0.000 0.241 6 L C -1.184 175.804 176.870 0.196 0.000 1.265 6 L CA -0.898 54.016 54.840 0.124 0.000 0.954 6 L CB -1.597 40.504 42.059 0.070 0.000 1.269 6 L HN 0.330 8.605 8.230 0.075 0.000 0.475 7 C N 1.039 120.471 119.300 0.221 0.000 2.630 7 C HA 0.264 4.797 4.460 0.121 0.000 0.346 7 C C 1.299 176.354 174.990 0.109 0.000 1.245 7 C CA -0.758 58.344 59.018 0.141 0.000 1.804 7 C CB 2.738 30.541 27.740 0.104 0.000 2.279 7 C HN 0.159 8.550 8.230 0.267 0.000 0.498 8 G N 5.795 114.629 108.800 0.056 0.000 5.353 8 G HA2 -0.286 3.680 3.960 0.010 0.000 0.283 8 G HA3 -0.286 3.666 3.960 -0.013 0.000 0.283 8 G C -0.461 174.426 174.900 -0.021 0.000 1.457 8 G CA 1.698 46.801 45.100 0.006 0.000 0.951 8 G HN 0.383 8.710 8.290 0.063 0.000 0.731 9 S N 1.736 117.382 115.700 -0.090 0.000 2.818 9 S HA 0.094 4.544 4.470 -0.033 0.000 0.251 9 S C 1.182 175.752 174.600 -0.050 0.000 1.083 9 S CA 0.510 58.651 58.200 -0.099 0.000 0.871 9 S CB 1.684 64.783 63.200 -0.169 0.000 0.831 9 S HN -0.514 7.664 8.310 -0.150 0.042 0.470 10 H N 3.245 122.346 119.070 0.052 0.000 2.375 10 H HA -0.346 4.245 4.556 0.057 0.000 0.289 10 H C 2.130 177.495 175.328 0.062 0.000 1.121 10 H CA 3.373 59.454 56.048 0.055 0.000 1.207 10 H CB -0.343 29.448 29.762 0.048 0.000 1.355 10 H HN -0.053 7.993 8.280 -0.389 0.000 0.486 11 L N -2.386 118.942 121.223 0.175 0.000 2.007 11 L HA -0.243 4.164 4.340 0.112 0.000 0.205 11 L C 1.764 178.717 176.870 0.138 0.000 1.073 11 L CA 2.934 57.852 54.840 0.131 0.000 0.744 11 L CB -0.451 41.678 42.059 0.116 0.000 0.898 11 L HN -0.455 7.864 8.230 0.170 0.013 0.435 12 V N -2.176 117.823 119.914 0.141 0.000 2.363 12 V HA -0.536 3.694 4.120 0.183 0.000 0.254 12 V C 2.342 178.519 176.094 0.139 0.000 1.074 12 V CA 4.026 66.410 62.300 0.140 0.000 1.069 12 V CB -0.641 31.234 31.823 0.087 0.000 0.659 12 V HN -0.121 8.147 8.190 0.131 0.000 0.455 13 E N -2.050 118.232 120.200 0.135 0.000 2.033 13 E HA -0.234 4.231 4.350 0.191 0.000 0.189 13 E C 2.178 178.913 176.600 0.224 0.000 0.979 13 E CA 2.160 58.670 56.400 0.184 0.000 0.802 13 E CB -0.341 29.451 29.700 0.154 0.000 0.763 13 E HN -0.710 7.697 8.360 0.119 0.025 0.449 14 A N 0.664 123.581 122.820 0.161 0.000 1.929 14 A HA -0.360 4.014 4.320 0.090 0.000 0.221 14 A C 2.269 179.896 177.584 0.071 0.000 1.211 14 A CA 3.041 55.138 52.037 0.100 0.000 0.657 14 A CB -0.889 18.154 19.000 0.071 0.000 0.827 14 A HN 0.073 8.152 8.150 0.158 0.165 0.462 15 L N -2.686 118.596 121.223 0.098 0.000 1.978 15 L HA -0.528 3.836 4.340 0.040 0.000 0.218 15 L C 2.091 179.013 176.870 0.087 0.000 1.075 15 L CA 2.968 57.859 54.840 0.085 0.000 0.767 15 L CB -0.450 41.685 42.059 0.128 0.000 0.890 15 L HN -0.213 8.078 8.230 0.117 0.009 0.434 16 Y N -1.347 118.982 120.300 0.049 0.000 2.102 16 Y HA -0.443 4.134 4.550 0.045 0.000 0.280 16 Y C 2.289 178.210 175.900 0.035 0.000 1.178 16 Y CA 2.587 60.713 58.100 0.043 0.000 1.146 16 Y CB -0.464 38.021 38.460 0.042 0.000 0.968 16 Y HN -0.700 7.675 8.280 0.273 0.068 0.504 17 L N -2.191 118.756 121.223 -0.460 0.000 2.083 17 L HA -0.328 3.477 4.340 -0.892 0.000 0.209 17 L C 0.873 177.582 176.870 -0.269 0.000 1.083 17 L CA 2.634 57.173 54.840 -0.502 0.000 0.752 17 L CB 0.224 42.180 42.059 -0.172 0.000 0.899 17 L HN -0.491 7.638 8.230 -0.051 0.071 0.433 18 V N -0.985 118.843 119.914 -0.144 0.000 2.785 18 V HA -0.022 4.043 4.120 -0.092 0.000 0.226 18 V C 0.289 176.342 176.094 -0.069 0.000 1.127 18 V CA 2.289 64.536 62.300 -0.088 0.000 1.193 18 V CB 1.253 33.044 31.823 -0.052 0.000 0.926 18 V HN -0.079 7.938 8.190 -0.102 0.112 0.507 19 C N 1.277 120.553 119.300 -0.040 0.000 3.445 19 C HA 0.143 4.592 4.460 -0.019 0.000 0.213 19 C C -0.048 174.952 174.990 0.017 0.000 1.319 19 C CA -1.232 57.773 59.018 -0.021 0.000 1.402 19 C CB -1.178 26.538 27.740 -0.040 0.000 1.819 19 C HN -0.473 7.738 8.230 -0.031 0.000 0.491 20 G N 2.056 110.890 108.800 0.056 0.000 2.888 20 G HA2 -0.291 3.757 3.960 0.146 0.000 0.311 20 G HA3 -0.291 3.755 3.960 0.144 0.000 0.311 20 G C -1.013 173.972 174.900 0.141 0.000 0.310 20 G CA 1.493 46.667 45.100 0.123 0.000 1.201 20 G HN -0.052 8.258 8.290 0.034 0.000 0.194 21 E N 1.567 121.860 120.200 0.155 0.000 2.989 21 E HA 0.067 4.605 4.350 0.313 0.000 0.207 21 E C -1.141 175.642 176.600 0.305 0.000 0.989 21 E CA -1.292 55.239 56.400 0.218 0.000 1.186 21 E CB -0.029 29.704 29.700 0.055 0.000 1.141 21 E HN 0.049 8.498 8.360 0.149 0.000 0.454 22 R N -2.374 118.267 120.500 0.234 0.000 2.935 22 R HA 0.377 4.976 4.340 0.158 -0.164 0.354 22 R C -0.545 175.823 176.300 0.113 0.000 1.206 22 R CA -0.534 55.662 56.100 0.160 0.000 1.082 22 R CB -0.226 30.144 30.300 0.116 0.000 1.431 22 R HN -0.169 8.154 8.270 0.212 0.074 0.582 23 G N 0.086 108.970 108.800 0.140 0.000 2.601 23 G HA2 0.017 3.989 3.960 0.021 0.000 0.214 23 G HA3 0.017 3.987 3.960 0.016 0.000 0.214 23 G C -0.408 174.457 174.900 -0.057 0.000 2.067 23 G CA -0.078 45.039 45.100 0.028 0.000 0.774 23 G HN -0.432 7.922 8.290 0.258 0.091 0.729 24 S N -1.257 114.313 115.700 -0.218 0.000 2.651 24 S HA 0.170 4.561 4.470 -0.132 0.000 0.246 24 S C -0.584 173.847 174.600 -0.283 0.000 1.039 24 S CA -0.452 57.597 58.200 -0.252 0.000 1.013 24 S CB 0.253 63.266 63.200 -0.311 0.000 0.861 24 S HN -0.226 7.866 8.310 -0.363 0.000 0.485 25 F N 0.291 120.267 119.950 0.044 0.000 2.276 25 F HA 0.094 4.663 4.527 0.070 0.000 0.213 25 F C -0.640 175.230 175.800 0.118 0.000 1.098 25 F CA 0.300 58.348 58.000 0.080 0.000 1.162 25 F CB 0.782 39.840 39.000 0.096 0.000 1.511 25 F HN -0.703 7.539 8.300 0.065 0.097 0.540 26 Y N 1.427 121.884 120.300 0.262 0.000 2.944 26 Y HA 0.193 4.806 4.550 0.106 0.000 0.335 26 Y C -1.472 174.491 175.900 0.105 0.000 1.075 26 Y CA -1.069 57.110 58.100 0.131 0.000 1.240 26 Y CB 0.390 38.904 38.460 0.091 0.000 1.167 26 Y HN -0.260 8.345 8.280 0.541 0.000 0.555 27 T N 6.762 121.231 114.554 -0.142 0.000 3.350 27 T HA 0.309 4.618 4.350 -0.067 0.000 0.246 27 T C -1.899 172.674 174.700 -0.211 0.000 1.284 27 T CA -3.546 58.483 62.100 -0.118 0.000 1.329 27 T CB -0.406 68.445 68.868 -0.027 0.000 1.033 27 T HN -0.028 8.139 8.240 -0.121 0.000 0.632 28 P HA 0.346 4.627 4.420 -0.232 0.000 0.281 28 P C -1.132 176.072 177.300 -0.160 0.000 1.281 28 P CA -0.500 62.416 63.100 -0.308 0.000 0.811 28 P CB 1.362 32.757 31.700 -0.508 0.000 1.154 29 K N -2.199 118.135 120.400 -0.109 0.000 2.409 29 K HA 0.380 4.668 4.320 -0.054 0.000 0.252 29 K C -0.379 176.196 176.600 -0.041 0.000 1.036 29 K CA -0.514 55.737 56.287 -0.061 0.000 0.871 29 K CB 1.144 33.616 32.500 -0.048 0.000 1.374 29 K HN 0.112 8.294 8.250 -0.113 0.000 0.459 30 T N 0.000 114.539 114.554 -0.024 0.000 3.816 30 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 30 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 30 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 30 T HN 0.000 8.225 8.240 -0.025 0.000 0.658