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_D 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 4.527 4.527 0.000 0.000 0.279 1 F C 0.000 175.780 175.800 -0.034 0.000 0.967 1 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 2 V N 1.689 121.287 119.914 -0.526 0.000 2.999 2 V HA 0.236 4.345 4.120 -0.018 0.000 0.307 2 V C -0.129 175.926 176.094 -0.064 0.000 1.084 2 V CA -0.397 61.730 62.300 -0.288 0.000 1.155 2 V CB 1.008 32.617 31.823 -0.356 0.000 0.975 2 V HN 0.796 8.986 8.190 0.000 0.000 0.490 3 N N 3.372 122.036 118.700 -0.061 0.000 2.851 3 N HA 0.327 5.056 4.740 -0.018 0.000 0.248 3 N C -0.727 174.730 175.510 -0.089 0.000 1.221 3 N CA -0.351 52.676 53.050 -0.038 0.000 0.847 3 N CB 1.035 39.504 38.487 -0.030 0.000 1.150 3 N HN 1.063 9.443 8.380 0.000 0.000 0.507 4 Q N 1.194 120.933 119.800 -0.102 0.000 2.575 4 Q HA 0.286 4.615 4.340 -0.018 0.000 0.290 4 Q C -1.385 174.528 176.000 -0.144 0.000 0.963 4 Q CA -0.872 54.846 55.803 -0.141 0.000 0.783 4 Q CB 1.352 30.041 28.738 -0.082 0.000 1.467 4 Q HN 0.294 8.564 8.270 0.000 0.000 0.402 5 H N 1.137 120.205 119.070 -0.003 0.000 2.803 5 H HA 0.321 4.864 4.556 -0.022 0.000 0.330 5 H C -0.622 174.712 175.328 0.011 0.000 1.057 5 H CA 0.338 56.393 56.048 0.012 0.000 1.458 5 H CB 0.591 30.359 29.762 0.010 0.000 1.470 5 H HN 0.370 8.650 8.280 0.000 0.000 0.560 6 L N 4.227 125.535 121.223 0.142 0.000 2.319 6 L HA 0.336 4.665 4.340 -0.018 0.000 0.281 6 L C -0.459 176.489 176.870 0.130 0.000 1.005 6 L CA -0.386 54.522 54.840 0.113 0.000 0.828 6 L CB 1.264 43.380 42.059 0.095 0.000 1.227 6 L HN 0.550 8.780 8.230 0.000 0.000 0.415 7 C N 1.762 121.150 119.300 0.146 0.000 2.994 7 C HA 0.895 5.344 4.460 -0.018 0.000 0.304 7 C C 1.049 176.102 174.990 0.105 0.000 1.273 7 C CA 0.022 59.117 59.018 0.128 0.000 1.537 7 C CB 1.203 29.013 27.740 0.117 0.000 2.001 7 C HN 1.098 9.328 8.230 0.000 0.000 0.471 8 G N 2.325 111.165 108.800 0.067 0.000 2.574 8 G HA2 -0.308 3.641 3.960 -0.018 0.000 0.286 8 G HA3 -0.308 3.641 3.960 -0.018 0.000 0.286 8 G C 1.216 176.037 174.900 -0.132 0.000 1.212 8 G CA 1.176 46.269 45.100 -0.011 0.000 0.979 8 G HN 1.667 9.957 8.290 0.000 0.000 0.557 9 S N -0.871 114.695 115.700 -0.223 0.000 2.402 9 S HA -0.111 4.348 4.470 -0.018 0.000 0.229 9 S C 1.804 176.239 174.600 -0.274 0.000 1.021 9 S CA 1.964 59.992 58.200 -0.287 0.000 0.974 9 S CB -0.472 62.544 63.200 -0.307 0.000 0.800 9 S HN 0.729 9.039 8.310 0.000 0.000 0.484 10 H N 0.823 119.852 119.070 -0.067 0.000 2.457 10 H HA 0.102 4.640 4.556 -0.030 0.000 0.294 10 H C 2.116 177.404 175.328 -0.068 0.000 1.064 10 H CA 1.340 57.355 56.048 -0.054 0.000 1.330 10 H CB -0.377 29.368 29.762 -0.028 0.000 1.395 10 H HN 0.392 8.672 8.280 0.000 0.000 0.541 11 L N 0.565 121.797 121.223 0.015 0.000 2.072 11 L HA -0.077 4.253 4.340 -0.018 0.000 0.205 11 L C 2.312 179.073 176.870 -0.182 0.000 1.079 11 L CA 1.024 55.839 54.840 -0.041 0.000 0.752 11 L CB -0.691 41.364 42.059 -0.006 0.000 0.906 11 L HN -0.080 8.150 8.230 0.000 0.000 0.436 12 V N 0.010 119.738 119.914 -0.309 0.000 2.407 12 V HA -0.224 3.885 4.120 -0.018 0.000 0.248 12 V C 2.664 178.595 176.094 -0.271 0.000 1.055 12 V CA 1.765 63.830 62.300 -0.391 0.000 1.049 12 V CB -0.671 30.922 31.823 -0.383 0.000 0.662 12 V HN 0.468 8.658 8.190 0.000 0.000 0.455 13 E N 0.134 120.254 120.200 -0.134 0.000 2.106 13 E HA -0.113 4.226 4.350 -0.018 0.000 0.192 13 E C 2.361 178.972 176.600 0.019 0.000 0.984 13 E CA 1.332 57.716 56.400 -0.027 0.000 0.806 13 E CB -0.383 29.320 29.700 0.006 0.000 0.750 13 E HN 0.577 8.937 8.360 0.000 0.000 0.458 14 A N 1.087 123.906 122.820 -0.001 0.000 1.933 14 A HA -0.116 4.193 4.320 -0.018 0.000 0.218 14 A C 2.330 179.880 177.584 -0.056 0.000 1.175 14 A CA 0.933 53.014 52.037 0.072 0.000 0.628 14 A CB -0.617 18.467 19.000 0.141 0.000 0.814 14 A HN 0.178 8.328 8.150 0.000 0.000 0.444 15 L N -2.151 118.905 121.223 -0.278 0.000 2.201 15 L HA -0.149 4.180 4.340 -0.018 0.000 0.212 15 L C 2.516 179.121 176.870 -0.442 0.000 1.105 15 L CA 1.298 55.844 54.840 -0.491 0.000 0.775 15 L CB -0.485 40.928 42.059 -1.076 0.000 0.913 15 L HN 0.602 8.832 8.230 0.000 0.000 0.440 16 Y N 0.377 120.405 120.300 -0.453 0.000 2.200 16 Y HA -0.252 4.296 4.550 -0.003 0.000 0.290 16 Y C 2.309 178.216 175.900 0.011 0.000 1.137 16 Y CA 1.455 59.526 58.100 -0.049 0.000 1.163 16 Y CB -0.027 38.460 38.460 0.046 0.000 0.988 16 Y HN 0.040 8.320 8.280 0.000 0.000 0.518 17 L N -1.141 120.091 121.223 0.016 0.000 2.044 17 L HA -0.140 4.189 4.340 -0.018 0.000 0.205 17 L C 2.093 178.929 176.870 -0.057 0.000 1.075 17 L CA 1.316 56.142 54.840 -0.022 0.000 0.747 17 L CB -0.410 41.711 42.059 0.104 0.000 0.903 17 L HN 0.127 8.357 8.230 0.000 0.000 0.435 18 V N -0.972 118.904 119.914 -0.064 0.000 2.548 18 V HA -0.264 3.845 4.120 -0.018 0.000 0.249 18 V C 2.402 178.438 176.094 -0.097 0.000 1.055 18 V CA 1.559 63.793 62.300 -0.111 0.000 1.065 18 V CB -0.263 31.438 31.823 -0.204 0.000 0.681 18 V HN 0.597 8.787 8.190 0.000 0.000 0.462 19 C N -0.467 118.786 119.300 -0.078 0.000 2.485 19 C HA 0.451 4.900 4.460 -0.018 0.000 0.277 19 C C 1.918 176.891 174.990 -0.029 0.000 1.376 19 C CA 0.071 59.079 59.018 -0.017 0.000 1.759 19 C CB -1.166 26.630 27.740 0.093 0.000 1.970 19 C HN 0.791 9.021 8.230 0.000 0.000 0.509 20 G N 2.161 110.901 108.800 -0.100 0.000 2.566 20 G HA2 -0.308 3.641 3.960 -0.018 0.000 0.280 20 G HA3 -0.308 3.641 3.960 -0.018 0.000 0.280 20 G C 0.850 175.701 174.900 -0.082 0.000 1.225 20 G CA 0.621 45.645 45.100 -0.127 0.000 0.966 20 G HN 0.462 8.752 8.290 0.000 0.000 0.560 21 E N 1.103 121.274 120.200 -0.049 0.000 2.265 21 E HA -0.113 4.226 4.350 -0.018 0.000 0.196 21 E C 2.323 178.926 176.600 0.004 0.000 0.996 21 E CA 1.345 57.733 56.400 -0.021 0.000 0.832 21 E CB -0.310 29.380 29.700 -0.016 0.000 0.756 21 E HN 0.702 9.062 8.360 0.000 0.000 0.491 22 R N 1.126 121.635 120.500 0.016 0.000 2.081 22 R HA -0.013 4.316 4.340 -0.018 0.000 0.235 22 R C 1.283 177.621 176.300 0.062 0.000 1.131 22 R CA 1.025 57.149 56.100 0.040 0.000 0.960 22 R CB -0.533 29.797 30.300 0.049 0.000 0.856 22 R HN 0.346 8.616 8.270 0.000 0.000 0.436 23 G N 0.330 109.182 108.800 0.088 0.000 2.760 23 G HA2 -0.210 3.739 3.960 -0.018 0.000 0.246 23 G HA3 -0.210 3.739 3.960 -0.018 0.000 0.246 23 G C -0.411 174.620 174.900 0.218 0.000 1.359 23 G CA -0.166 44.995 45.100 0.103 0.000 0.861 23 G HN 0.371 8.661 8.290 0.000 0.000 0.541 24 F N -2.344 117.664 119.950 0.096 0.000 2.741 24 F HA 0.847 5.362 4.527 -0.021 0.000 0.313 24 F C -0.720 175.191 175.800 0.186 0.000 1.153 24 F CA -1.892 56.154 58.000 0.077 0.000 0.931 24 F CB 1.014 40.007 39.000 -0.011 0.000 1.335 24 F HN 1.160 9.460 8.300 0.000 0.000 0.460 25 F N 0.585 120.737 119.950 0.336 0.000 2.540 25 F HA 0.691 5.209 4.527 -0.015 0.000 0.317 25 F C -1.840 174.206 175.800 0.410 0.000 1.104 25 F CA -1.717 56.421 58.000 0.229 0.000 0.913 25 F CB 1.326 40.390 39.000 0.108 0.000 1.170 25 F HN 0.676 8.976 8.300 0.000 0.000 0.450 26 Y N 2.872 123.388 120.300 0.360 0.000 2.388 26 Y HA 0.565 5.115 4.550 -0.000 0.000 0.328 26 Y C -0.602 175.431 175.900 0.222 0.000 0.963 26 Y CA -1.043 57.216 58.100 0.265 0.000 1.240 26 Y CB 1.418 40.063 38.460 0.308 0.000 1.118 26 Y HN 0.829 9.109 8.280 0.000 0.000 0.484 27 T N 5.169 119.607 114.554 -0.194 0.000 3.141 27 T HA 0.290 4.629 4.350 -0.018 0.000 0.377 27 T C -2.266 172.270 174.700 -0.272 0.000 1.258 27 T CA -1.659 60.350 62.100 -0.152 0.000 1.263 27 T CB 1.155 70.076 68.868 0.088 0.000 1.066 27 T HN 0.474 8.714 8.240 0.000 0.000 0.546 28 P HA 0.069 4.489 4.420 0.000 0.000 0.233 28 P C 1.007 178.233 177.300 -0.122 0.000 1.167 28 P CA 0.485 63.395 63.100 -0.318 0.000 0.770 28 P CB 0.330 31.836 31.700 -0.323 0.000 0.837 29 K N -0.504 119.840 120.400 -0.093 0.000 2.361 29 K HA 0.213 4.522 4.320 -0.018 0.000 0.196 29 K C 1.339 177.925 176.600 -0.024 0.000 1.039 29 K CA 0.044 56.306 56.287 -0.041 0.000 1.001 29 K CB 0.161 32.643 32.500 -0.030 0.000 0.795 29 K HN 0.104 8.354 8.250 0.000 0.000 0.495 30 A N 0.000 122.808 122.820 -0.020 0.000 2.254 30 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 30 A CA 0.000 52.041 52.037 0.007 0.000 0.836 30 A CB 0.000 19.022 19.000 0.036 0.000 0.831 30 A HN 0.000 8.150 8.150 0.000 0.000 0.486