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 1zni_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.815 175.800 0.025 0.000 0.967 1 F CA 0.000 58.012 58.000 0.021 0.000 1.383 1 F CB 0.000 39.014 39.000 0.023 0.000 1.145 2 V N 2.586 122.549 119.914 0.083 0.000 2.432 2 V HA 0.274 4.362 4.120 -0.054 0.000 0.275 2 V C -0.082 176.079 176.094 0.112 0.000 1.043 2 V CA -0.552 61.740 62.300 -0.014 0.000 0.925 2 V CB 1.049 32.894 31.823 0.037 0.000 0.985 2 V HN 0.748 nan 8.190 nan 0.000 0.466 3 N N 4.323 123.014 118.700 -0.016 0.000 2.482 3 N HA 0.123 4.831 4.740 -0.054 0.000 0.242 3 N C 1.024 176.642 175.510 0.181 0.000 1.100 3 N CA 0.148 53.312 53.050 0.189 0.000 0.946 3 N CB 1.058 39.617 38.487 0.120 0.000 1.227 3 N HN 0.693 nan 8.380 nan 0.000 0.508 4 Q N 1.170 121.100 119.800 0.218 0.000 2.170 4 Q HA -0.210 4.098 4.340 -0.054 0.000 0.203 4 Q C 0.959 177.071 176.000 0.186 0.000 0.976 4 Q CA 1.317 57.226 55.803 0.177 0.000 0.858 4 Q CB -0.100 28.738 28.738 0.167 0.000 0.907 4 Q HN 0.705 nan 8.270 nan 0.000 0.433 5 H N 0.665 119.813 119.070 0.131 0.000 2.357 5 H HA -0.035 4.494 4.556 -0.046 0.000 0.301 5 H C 1.774 177.153 175.328 0.086 0.000 1.082 5 H CA 1.316 57.428 56.048 0.107 0.000 1.342 5 H CB -0.021 29.799 29.762 0.096 0.000 1.389 5 H HN 0.105 nan 8.280 nan 0.000 0.511 6 L N -1.124 120.150 121.223 0.085 0.000 2.109 6 L HA -0.152 4.156 4.340 -0.054 0.000 0.207 6 L C 2.818 179.739 176.870 0.085 0.000 1.086 6 L CA 0.936 55.800 54.840 0.040 0.000 0.760 6 L CB -0.538 41.593 42.059 0.119 0.000 0.910 6 L HN 0.455 nan 8.230 nan 0.000 0.437 7 C N 0.472 119.834 119.300 0.103 0.000 2.425 7 C HA -0.080 4.348 4.460 -0.054 0.000 0.277 7 C C 2.853 177.889 174.990 0.077 0.000 1.280 7 C CA 0.981 60.072 59.018 0.122 0.000 1.744 7 C CB -1.182 26.612 27.740 0.089 0.000 1.989 7 C HN 0.647 nan 8.230 nan 0.000 0.491 8 G N -0.818 107.995 108.800 0.021 0.000 2.408 8 G HA2 -0.191 3.737 3.960 -0.054 0.000 0.217 8 G HA3 -0.191 3.737 3.960 -0.054 0.000 0.217 8 G C 1.916 176.701 174.900 -0.193 0.000 1.150 8 G CA 1.138 46.228 45.100 -0.017 0.000 0.776 8 G HN 0.579 nan 8.290 nan 0.000 0.542 9 S N -0.221 115.330 115.700 -0.247 0.000 2.370 9 S HA -0.170 4.268 4.470 -0.054 0.000 0.226 9 S C 2.187 176.601 174.600 -0.309 0.000 1.033 9 S CA 1.447 59.453 58.200 -0.323 0.000 1.011 9 S CB -0.467 62.501 63.200 -0.388 0.000 0.852 9 S HN 0.561 nan 8.310 nan 0.000 0.457 10 H N 0.708 119.712 119.070 -0.110 0.000 2.389 10 H HA 0.090 4.626 4.556 -0.033 0.000 0.299 10 H C 2.170 177.442 175.328 -0.094 0.000 1.081 10 H CA 1.387 57.385 56.048 -0.083 0.000 1.345 10 H CB -0.334 29.394 29.762 -0.056 0.000 1.393 10 H HN 0.381 nan 8.280 nan 0.000 0.520 11 L N 0.925 122.150 121.223 0.004 0.000 2.141 11 L HA -0.123 4.185 4.340 -0.054 0.000 0.209 11 L C 2.738 179.511 176.870 -0.162 0.000 1.094 11 L CA 0.816 55.628 54.840 -0.046 0.000 0.763 11 L CB -0.300 41.763 42.059 0.007 0.000 0.908 11 L HN 0.150 nan 8.230 nan 0.000 0.437 12 V N -3.319 116.444 119.914 -0.252 0.000 2.548 12 V HA -0.167 3.921 4.120 -0.054 0.000 0.249 12 V C 1.992 178.017 176.094 -0.114 0.000 1.055 12 V CA 1.337 63.483 62.300 -0.257 0.000 1.065 12 V CB -0.639 31.035 31.823 -0.248 0.000 0.681 12 V HN 0.420 nan 8.190 nan 0.000 0.462 13 E N 1.153 121.307 120.200 -0.076 0.000 2.208 13 E HA -0.032 4.286 4.350 -0.054 0.000 0.193 13 E C 2.342 178.968 176.600 0.043 0.000 0.988 13 E CA 1.184 57.590 56.400 0.010 0.000 0.828 13 E CB -0.210 29.479 29.700 -0.018 0.000 0.763 13 E HN 0.736 nan 8.360 nan 0.000 0.478 14 A N 1.158 123.961 122.820 -0.028 0.000 1.929 14 A HA -0.080 4.208 4.320 -0.054 0.000 0.216 14 A C 2.167 179.679 177.584 -0.120 0.000 1.176 14 A CA 0.640 52.653 52.037 -0.040 0.000 0.628 14 A CB -0.439 18.537 19.000 -0.039 0.000 0.816 14 A HN 0.111 nan 8.150 nan 0.000 0.444 15 L N -1.833 119.226 121.223 -0.273 0.000 2.083 15 L HA -0.201 4.107 4.340 -0.054 0.000 0.209 15 L C 2.567 179.194 176.870 -0.405 0.000 1.083 15 L CA 1.750 56.263 54.840 -0.546 0.000 0.752 15 L CB -0.647 40.646 42.059 -1.277 0.000 0.899 15 L HN 0.629 nan 8.230 nan 0.000 0.433 16 Y N 0.741 120.903 120.300 -0.230 0.000 2.165 16 Y HA -0.270 4.256 4.550 -0.040 0.000 0.286 16 Y C 2.249 178.170 175.900 0.035 0.000 1.155 16 Y CA 1.635 59.787 58.100 0.086 0.000 1.164 16 Y CB -0.158 38.370 38.460 0.114 0.000 0.978 16 Y HN 0.021 nan 8.280 nan 0.000 0.513 17 L N -1.408 119.743 121.223 -0.120 0.000 2.109 17 L HA -0.145 4.163 4.340 -0.054 0.000 0.207 17 L C 2.295 179.065 176.870 -0.167 0.000 1.086 17 L CA 0.774 55.500 54.840 -0.190 0.000 0.760 17 L CB -0.523 41.522 42.059 -0.023 0.000 0.910 17 L HN 0.097 nan 8.230 nan 0.000 0.437 18 V N -1.303 118.536 119.914 -0.126 0.000 2.488 18 V HA -0.220 3.868 4.120 -0.054 0.000 0.246 18 V C 2.274 178.318 176.094 -0.083 0.000 1.046 18 V CA 1.436 63.680 62.300 -0.093 0.000 1.053 18 V CB -0.044 31.729 31.823 -0.083 0.000 0.679 18 V HN 0.544 nan 8.190 nan 0.000 0.458 19 C N -0.415 118.836 119.300 -0.082 0.000 2.533 19 C HA 0.445 4.873 4.460 -0.054 0.000 0.272 19 C C 2.026 177.001 174.990 -0.025 0.000 1.371 19 C CA -0.022 58.995 59.018 -0.001 0.000 1.758 19 C CB -1.096 26.712 27.740 0.115 0.000 1.972 19 C HN 0.772 nan 8.230 nan 0.000 0.522 20 G N 2.285 111.008 108.800 -0.127 0.000 2.622 20 G HA2 -0.385 3.543 3.960 -0.054 0.000 0.307 20 G HA3 -0.385 3.543 3.960 -0.054 0.000 0.307 20 G C 1.052 175.916 174.900 -0.060 0.000 1.226 20 G CA 0.838 45.843 45.100 -0.158 0.000 0.997 20 G HN 0.500 nan 8.290 nan 0.000 0.551 21 E N 1.704 121.886 120.200 -0.030 0.000 2.418 21 E HA -0.020 4.298 4.350 -0.054 0.000 0.197 21 E C 2.333 178.950 176.600 0.028 0.000 1.026 21 E CA 1.235 57.637 56.400 0.003 0.000 0.862 21 E CB -0.299 29.402 29.700 0.002 0.000 0.799 21 E HN 0.722 nan 8.360 nan 0.000 0.518 22 R N 0.698 121.223 120.500 0.041 0.000 2.148 22 R HA 0.061 4.369 4.340 -0.054 0.000 0.227 22 R C 1.239 177.602 176.300 0.105 0.000 1.103 22 R CA 0.787 56.928 56.100 0.069 0.000 0.983 22 R CB -0.478 29.867 30.300 0.075 0.000 0.874 22 R HN 0.347 nan 8.270 nan 0.000 0.451 23 G N 0.527 109.407 108.800 0.133 0.000 2.796 23 G HA2 -0.219 3.709 3.960 -0.054 0.000 0.226 23 G HA3 -0.219 3.709 3.960 -0.054 0.000 0.226 23 G C -0.429 174.668 174.900 0.329 0.000 1.381 23 G CA -0.137 45.058 45.100 0.158 0.000 0.867 23 G HN 0.349 nan 8.290 nan 0.000 0.552 24 F N -3.387 116.632 119.950 0.114 0.000 2.719 24 F HA 0.767 5.258 4.527 -0.061 0.000 0.309 24 F C -1.281 174.653 175.800 0.223 0.000 1.138 24 F CA -2.286 55.835 58.000 0.201 0.000 0.943 24 F CB 0.665 39.764 39.000 0.165 0.000 1.304 24 F HN 0.540 nan 8.300 nan 0.000 0.445 25 F N 2.191 122.272 119.950 0.218 0.000 2.436 25 F HA 0.522 5.018 4.527 -0.052 0.000 0.340 25 F C -0.847 175.151 175.800 0.330 0.000 1.113 25 F CA -1.259 56.831 58.000 0.149 0.000 1.022 25 F CB 1.517 40.566 39.000 0.082 0.000 1.128 25 F HN 0.598 nan 8.300 nan 0.000 0.466 26 Y N 2.172 122.650 120.300 0.295 0.000 2.326 26 Y HA 0.485 5.013 4.550 -0.036 0.000 0.331 26 Y C -0.425 175.583 175.900 0.180 0.000 0.962 26 Y CA -0.767 57.499 58.100 0.276 0.000 1.167 26 Y CB 1.555 40.203 38.460 0.313 0.000 1.148 26 Y HN 0.588 nan 8.280 nan 0.000 0.463 27 T N 8.325 122.629 114.554 -0.416 0.000 2.930 27 T HA 0.363 4.681 4.350 -0.054 0.000 0.313 27 T C -1.961 172.448 174.700 -0.486 0.000 1.019 27 T CA -1.943 59.973 62.100 -0.307 0.000 1.004 27 T CB 1.243 70.061 68.868 -0.083 0.000 0.987 27 T HN 0.543 nan 8.240 nan 0.000 0.456 28 P HA -0.139 nan 4.420 nan 0.000 0.212 28 P C 0.408 177.633 177.300 -0.124 0.000 1.178 28 P CA 0.919 63.863 63.100 -0.260 0.000 0.915 28 P CB -0.074 31.607 31.700 -0.032 0.000 0.788 29 K N 1.533 121.891 120.400 -0.070 0.000 2.321 29 K HA 0.094 4.381 4.320 -0.054 0.000 0.266 29 K C 0.400 176.976 176.600 -0.041 0.000 1.215 29 K CA 0.304 56.571 56.287 -0.034 0.000 1.225 29 K CB -0.710 31.778 32.500 -0.020 0.000 0.827 29 K HN 0.253 nan 8.250 nan 0.000 0.478 30 A N 0.000 122.805 122.820 -0.026 0.000 2.254 30 A HA 0.000 4.288 4.320 -0.054 0.000 0.244 30 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 30 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486