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 3ir0_1_S 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 2 V N 0.014 120.109 119.914 0.303 0.000 3.049 2 V HA 0.675 4.795 4.120 0.000 0.000 0.309 2 V C -1.256 174.864 176.094 0.043 0.000 1.148 2 V CA -0.939 61.437 62.300 0.127 0.000 0.990 2 V CB 1.993 33.883 31.823 0.111 0.000 1.039 2 V HN 0.628 nan 8.190 nan 0.000 0.430 3 N N 2.963 121.681 118.700 0.029 0.000 2.472 3 N HA 0.380 5.120 4.740 0.000 0.000 0.277 3 N C -0.403 175.114 175.510 0.012 0.000 1.081 3 N CA -0.318 52.739 53.050 0.011 0.000 0.973 3 N CB 1.372 39.870 38.487 0.018 0.000 1.105 3 N HN 0.744 nan 8.380 nan 0.000 0.470 4 Q N 0.464 120.270 119.800 0.010 0.000 2.166 4 Q HA 0.269 4.609 4.340 0.000 0.000 0.226 4 Q C -0.521 175.549 176.000 0.117 0.000 0.989 4 Q CA -0.310 55.511 55.803 0.031 0.000 0.966 4 Q CB 1.423 30.154 28.738 -0.011 0.000 1.173 4 Q HN 0.565 nan 8.270 nan 0.000 0.509 5 H N 0.772 119.826 119.070 -0.027 0.000 2.762 5 H HA 0.401 4.957 4.556 0.000 0.000 0.310 5 H C -1.099 174.224 175.328 -0.008 0.000 1.004 5 H CA -0.284 55.756 56.048 -0.014 0.000 1.267 5 H CB 0.245 30.000 29.762 -0.013 0.000 1.437 5 H HN 0.270 nan 8.280 nan 0.000 0.498 6 L N 5.912 127.072 121.223 -0.105 0.000 2.353 6 L HA 0.338 4.678 4.340 0.000 0.000 0.270 6 L C -0.736 176.092 176.870 -0.070 0.000 1.003 6 L CA -0.430 54.375 54.840 -0.058 0.000 0.862 6 L CB 0.917 42.958 42.059 -0.030 0.000 1.221 6 L HN 0.560 nan 8.230 nan 0.000 0.430 7 C N 1.598 120.879 119.300 -0.031 0.000 2.667 7 C HA 0.907 5.367 4.460 0.000 0.000 0.323 7 C C 1.164 176.155 174.990 0.002 0.000 1.214 7 C CA -0.010 58.993 59.018 -0.025 0.000 1.721 7 C CB 1.210 28.913 27.740 -0.060 0.000 2.275 7 C HN 1.048 nan 8.230 nan 0.000 0.491 8 G N 2.184 110.975 108.800 -0.014 0.000 2.574 8 G HA2 -0.294 3.666 3.960 0.000 0.000 0.282 8 G HA3 -0.294 3.666 3.960 0.000 0.000 0.282 8 G C 1.160 175.967 174.900 -0.155 0.000 1.257 8 G CA 0.929 45.992 45.100 -0.063 0.000 0.956 8 G HN 1.617 nan 8.290 nan 0.000 0.560 9 S N -0.759 114.795 115.700 -0.244 0.000 2.419 9 S HA -0.214 4.256 4.470 0.000 0.000 0.235 9 S C 1.783 176.222 174.600 -0.268 0.000 1.019 9 S CA 2.186 60.212 58.200 -0.291 0.000 0.982 9 S CB -0.589 62.435 63.200 -0.294 0.000 0.789 9 S HN 0.758 nan 8.310 nan 0.000 0.490 10 H N 1.069 120.089 119.070 -0.083 0.000 2.422 10 H HA 0.013 4.569 4.556 0.000 0.000 0.298 10 H C 2.160 177.432 175.328 -0.094 0.000 1.098 10 H CA 1.439 57.442 56.048 -0.075 0.000 1.315 10 H CB -0.668 29.060 29.762 -0.057 0.000 1.382 10 H HN 0.381 nan 8.280 nan 0.000 0.523 11 L N 0.429 121.646 121.223 -0.009 0.000 1.994 11 L HA -0.119 4.221 4.340 0.000 0.000 0.208 11 L C 2.520 179.297 176.870 -0.156 0.000 1.071 11 L CA 1.137 55.939 54.840 -0.063 0.000 0.745 11 L CB -0.824 41.224 42.059 -0.020 0.000 0.892 11 L HN -0.033 nan 8.230 nan 0.000 0.431 12 V N -0.057 119.713 119.914 -0.240 0.000 2.469 12 V HA -0.265 3.855 4.120 0.000 0.000 0.251 12 V C 2.648 178.657 176.094 -0.143 0.000 1.064 12 V CA 1.844 63.989 62.300 -0.259 0.000 1.066 12 V CB -0.562 31.072 31.823 -0.315 0.000 0.667 12 V HN 0.513 nan 8.190 nan 0.000 0.461 13 E N -0.152 120.000 120.200 -0.080 0.000 2.072 13 E HA -0.137 4.213 4.350 0.000 0.000 0.190 13 E C 2.370 178.974 176.600 0.005 0.000 0.982 13 E CA 1.311 57.715 56.400 0.006 0.000 0.803 13 E CB -0.329 29.395 29.700 0.039 0.000 0.755 13 E HN 0.589 nan 8.360 nan 0.000 0.453 14 A N 1.322 124.107 122.820 -0.058 0.000 1.908 14 A HA -0.169 4.151 4.320 0.000 0.000 0.218 14 A C 2.347 179.822 177.584 -0.183 0.000 1.181 14 A CA 1.180 53.159 52.037 -0.096 0.000 0.627 14 A CB -0.721 18.221 19.000 -0.097 0.000 0.818 14 A HN 0.156 nan 8.150 nan 0.000 0.445 15 L N -2.283 118.730 121.223 -0.350 0.000 2.056 15 L HA -0.182 4.159 4.340 0.000 0.000 0.207 15 L C 2.561 179.116 176.870 -0.526 0.000 1.078 15 L CA 1.759 56.191 54.840 -0.680 0.000 0.749 15 L CB -0.763 40.360 42.059 -1.560 0.000 0.901 15 L HN 0.566 nan 8.230 nan 0.000 0.433 16 Y N 0.717 120.803 120.300 -0.356 0.000 2.097 16 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 16 Y C 2.312 178.211 175.900 -0.001 0.000 1.152 16 Y CA 1.671 59.799 58.100 0.047 0.000 1.136 16 Y CB -0.239 38.290 38.460 0.115 0.000 0.975 16 Y HN -0.016 nan 8.280 nan 0.000 0.498 17 L N -1.327 119.856 121.223 -0.066 0.000 2.056 17 L HA -0.187 4.153 4.340 0.000 0.000 0.207 17 L C 2.349 179.130 176.870 -0.149 0.000 1.078 17 L CA 1.011 55.777 54.840 -0.124 0.000 0.749 17 L CB -0.577 41.481 42.059 -0.002 0.000 0.901 17 L HN 0.117 nan 8.230 nan 0.000 0.433 18 V N -1.472 118.361 119.914 -0.134 0.000 2.548 18 V HA -0.243 3.877 4.120 0.000 0.000 0.249 18 V C 2.170 178.209 176.094 -0.091 0.000 1.055 18 V CA 1.507 63.740 62.300 -0.112 0.000 1.065 18 V CB 0.088 31.837 31.823 -0.123 0.000 0.681 18 V HN 0.555 nan 8.190 nan 0.000 0.462 19 C N -1.224 118.018 119.300 -0.095 0.000 2.558 19 C HA 0.511 4.971 4.460 0.000 0.000 0.288 19 C C 2.093 177.067 174.990 -0.027 0.000 1.338 19 C CA -0.006 59.006 59.018 -0.011 0.000 1.760 19 C CB -0.494 27.305 27.740 0.099 0.000 2.159 19 C HN 0.745 nan 8.230 nan 0.000 0.518 20 G N 2.089 110.805 108.800 -0.140 0.000 2.634 20 G HA2 -0.420 3.540 3.960 0.000 0.000 0.318 20 G HA3 -0.420 3.540 3.960 0.000 0.000 0.318 20 G C 0.766 175.617 174.900 -0.082 0.000 1.207 20 G CA 1.044 46.008 45.100 -0.227 0.000 0.987 20 G HN 0.676 nan 8.290 nan 0.000 0.547 21 E N 0.546 120.719 120.200 -0.045 0.000 2.481 21 E HA 0.275 4.625 4.350 0.000 0.000 0.198 21 E C 2.191 178.799 176.600 0.014 0.000 1.027 21 E CA 0.102 56.498 56.400 -0.007 0.000 0.900 21 E CB 0.007 29.703 29.700 -0.008 0.000 0.993 21 E HN 0.529 nan 8.360 nan 0.000 0.482 22 R N 0.969 121.485 120.500 0.026 0.000 2.193 22 R HA 0.005 4.345 4.340 0.000 0.000 0.229 22 R C 0.900 177.240 176.300 0.067 0.000 1.110 22 R CA 0.980 57.108 56.100 0.047 0.000 0.988 22 R CB -0.339 29.994 30.300 0.056 0.000 0.871 22 R HN 0.348 nan 8.270 nan 0.000 0.458 23 G N 0.140 108.988 108.800 0.079 0.000 2.760 23 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 23 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 23 G C -0.392 174.631 174.900 0.205 0.000 1.359 23 G CA -0.139 44.995 45.100 0.057 0.000 0.861 23 G HN 0.346 nan 8.290 nan 0.000 0.541 24 F N -3.470 116.480 119.950 0.001 0.000 2.779 24 F HA 0.838 5.365 4.527 0.000 0.000 0.316 24 F C -1.289 174.509 175.800 -0.002 0.000 1.164 24 F CA -2.113 55.923 58.000 0.059 0.000 0.924 24 F CB 0.971 40.017 39.000 0.077 0.000 1.348 24 F HN 0.607 nan 8.300 nan 0.000 0.467 25 F N 1.500 121.629 119.950 0.298 0.000 2.495 25 F HA 0.492 5.019 4.527 0.000 0.000 0.327 25 F C -1.213 174.828 175.800 0.402 0.000 1.103 25 F CA -0.884 57.237 58.000 0.201 0.000 0.949 25 F CB 1.827 40.893 39.000 0.110 0.000 1.142 25 F HN 0.576 nan 8.300 nan 0.000 0.457 26 Y N 2.959 123.468 120.300 0.348 0.000 2.369 26 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 26 Y C -0.600 175.427 175.900 0.212 0.000 0.961 26 Y CA -1.049 57.228 58.100 0.294 0.000 1.186 26 Y CB 1.056 39.682 38.460 0.277 0.000 1.139 26 Y HN 0.553 nan 8.280 nan 0.000 0.494 27 T N 6.397 120.798 114.554 -0.255 0.000 3.103 27 T HA 0.399 4.749 4.350 0.000 0.000 0.352 27 T C -2.526 171.993 174.700 -0.301 0.000 1.048 27 T CA -1.264 60.695 62.100 -0.235 0.000 1.175 27 T CB 0.582 69.425 68.868 -0.040 0.000 1.029 27 T HN 0.477 nan 8.240 nan 0.000 0.498 28 P HA 0.460 nan 4.420 nan 0.000 0.274 28 P C -0.026 177.202 177.300 -0.120 0.000 1.256 28 P CA -0.708 62.257 63.100 -0.225 0.000 0.795 28 P CB 1.019 32.589 31.700 -0.216 0.000 1.038 29 K N -0.334 120.021 120.400 -0.075 0.000 2.230 29 K HA 0.283 4.603 4.320 0.000 0.000 0.253 29 K C 0.627 177.203 176.600 -0.040 0.000 1.008 29 K CA 0.136 56.394 56.287 -0.048 0.000 0.910 29 K CB 0.158 32.639 32.500 -0.032 0.000 0.994 29 K HN 0.619 nan 8.250 nan 0.000 0.495 30 T N 0.000 114.536 114.554 -0.029 0.000 3.816 30 T HA 0.000 4.350 4.350 0.000 0.000 0.228 30 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 30 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658