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 1his_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFF 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 4.524 4.527 -0.005 0.000 0.279 1 F C 0.000 175.797 175.800 -0.004 0.000 0.967 1 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 1 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 2 V N 2.247 121.630 119.914 -0.886 0.000 3.159 2 V HA 0.366 4.309 4.120 -0.296 0.000 0.308 2 V C -2.148 173.427 176.094 -0.866 0.000 1.190 2 V CA -0.816 61.130 62.300 -0.590 0.000 1.037 2 V CB 3.239 34.836 31.823 -0.377 0.000 1.060 2 V HN 0.424 7.396 8.190 -2.031 0.000 0.437 3 N N 1.530 119.996 118.700 -0.390 0.000 2.723 3 N HA 0.202 4.759 4.740 -0.304 0.000 0.290 3 N C -1.901 173.480 175.510 -0.215 0.000 1.882 3 N CA -0.182 52.719 53.050 -0.249 0.000 0.851 3 N CB 1.130 39.580 38.487 -0.061 0.000 1.234 3 N HN 0.343 8.567 8.380 -0.260 0.000 0.491 4 Q N -0.234 119.403 119.800 -0.271 0.000 2.943 4 Q HA 0.272 4.455 4.340 -0.261 0.000 0.328 4 Q C -1.452 174.345 176.000 -0.339 0.000 0.934 4 Q CA -1.013 54.643 55.803 -0.244 0.000 0.782 4 Q CB 2.227 30.899 28.738 -0.111 0.000 1.470 4 Q HN -0.157 7.918 8.270 -0.326 0.000 0.503 5 H N 0.077 119.099 119.070 -0.080 0.000 2.467 5 H HA 0.352 4.863 4.556 -0.075 0.000 0.331 5 H C -0.745 174.521 175.328 -0.103 0.000 1.120 5 H CA -0.085 55.911 56.048 -0.085 0.000 1.270 5 H CB 1.115 30.827 29.762 -0.084 0.000 1.466 5 H HN 0.284 8.578 8.280 0.023 0.000 0.504 6 L N 2.969 124.189 121.223 -0.004 0.000 2.965 6 L HA 0.236 4.565 4.340 -0.018 0.000 0.254 6 L C -0.480 176.351 176.870 -0.065 0.000 1.220 6 L CA -1.013 53.813 54.840 -0.024 0.000 1.023 6 L CB 0.383 42.434 42.059 -0.013 0.000 1.355 6 L HN 0.126 8.360 8.230 0.007 0.000 0.545 7 C N 0.971 120.211 119.300 -0.099 0.000 1.149 7 C HA -0.313 4.104 4.460 -0.071 0.000 0.509 7 C C 1.053 175.986 174.990 -0.094 0.000 1.239 7 C CA 0.199 59.150 59.018 -0.112 0.000 2.070 7 C CB -2.837 24.811 27.740 -0.154 0.000 3.336 7 C HN 0.236 8.347 8.230 -0.060 0.083 0.349 8 G N 3.000 111.771 108.800 -0.049 0.000 2.601 8 G HA2 -0.279 3.664 3.960 -0.028 0.000 0.276 8 G HA3 -0.279 3.662 3.960 -0.032 0.000 0.276 8 G C -0.747 174.170 174.900 0.028 0.000 0.099 8 G CA 1.339 46.426 45.100 -0.022 0.000 1.165 8 G HN 0.271 8.530 8.290 -0.051 0.000 0.553 9 S N 1.798 117.535 115.700 0.062 0.000 1.325 9 S HA -0.213 4.286 4.470 0.047 0.000 0.251 9 S C -0.518 174.164 174.600 0.137 0.000 0.776 9 S CA 0.505 58.764 58.200 0.098 0.000 1.037 9 S CB -0.095 63.185 63.200 0.133 0.000 1.120 9 S HN 0.319 8.648 8.310 0.032 0.000 0.495 10 H N 2.596 121.641 119.070 -0.040 0.000 2.451 10 H HA 0.204 4.738 4.556 -0.037 0.000 0.294 10 H C 1.826 177.120 175.328 -0.056 0.000 1.028 10 H CA 2.095 58.118 56.048 -0.042 0.000 1.349 10 H CB 0.501 30.240 29.762 -0.038 0.000 1.444 10 H HN -0.463 7.889 8.280 0.256 0.081 0.538 11 L N 0.497 121.759 121.223 0.066 0.000 1.997 11 L HA -0.420 3.899 4.340 -0.034 0.000 0.216 11 L C 1.328 178.147 176.870 -0.085 0.000 1.074 11 L CA 3.635 58.454 54.840 -0.036 0.000 0.763 11 L CB -0.354 41.660 42.059 -0.075 0.000 0.890 11 L HN -0.245 8.034 8.230 0.082 0.000 0.434 12 V N -4.451 115.415 119.914 -0.079 0.000 2.909 12 V HA -0.485 3.497 4.120 -0.230 0.000 0.265 12 V C 1.363 177.453 176.094 -0.008 0.000 1.128 12 V CA 3.147 65.395 62.300 -0.087 0.000 1.149 12 V CB -0.749 31.071 31.823 -0.005 0.000 0.725 12 V HN -0.122 8.047 8.190 -0.041 -0.004 0.511 13 E N -0.372 119.829 120.200 0.001 0.000 2.206 13 E HA 0.047 4.465 4.350 0.112 0.000 0.195 13 E C 0.959 177.620 176.600 0.100 0.000 0.935 13 E CA 1.630 58.065 56.400 0.059 0.000 0.875 13 E CB 0.918 30.601 29.700 -0.028 0.000 0.841 13 E HN 0.056 8.194 8.360 -0.013 0.214 0.477 14 A N -0.083 122.747 122.820 0.017 0.000 2.206 14 A HA -0.095 4.243 4.320 0.030 0.000 0.211 14 A C 1.215 178.780 177.584 -0.032 0.000 1.158 14 A CA 2.143 54.180 52.037 -0.001 0.000 0.761 14 A CB -0.290 18.687 19.000 -0.038 0.000 0.801 14 A HN -0.206 7.867 8.150 -0.005 0.074 0.473 15 L N -2.154 119.009 121.223 -0.100 0.000 2.316 15 L HA 0.020 4.231 4.340 -0.214 0.000 0.207 15 L C 0.311 177.078 176.870 -0.172 0.000 1.070 15 L CA 2.017 56.677 54.840 -0.299 0.000 0.820 15 L CB 0.351 42.051 42.059 -0.598 0.000 0.992 15 L HN 0.035 8.073 8.230 -0.077 0.146 0.466 16 Y N 0.495 120.740 120.300 -0.091 0.000 2.145 16 Y HA -0.324 4.486 4.550 0.432 0.000 0.286 16 Y C 1.246 177.225 175.900 0.132 0.000 1.145 16 Y CA 3.768 61.965 58.100 0.162 0.000 1.148 16 Y CB -0.184 38.343 38.460 0.113 0.000 0.981 16 Y HN -0.962 7.176 8.280 0.097 0.200 0.507 17 L N -2.604 118.572 121.223 -0.080 0.000 2.376 17 L HA -0.168 3.916 4.340 -0.427 0.000 0.219 17 L C 0.911 177.726 176.870 -0.093 0.000 1.133 17 L CA 2.071 56.814 54.840 -0.161 0.000 0.816 17 L CB -0.185 41.910 42.059 0.061 0.000 0.933 17 L HN -0.154 8.197 8.230 0.202 0.000 0.449 18 V N -2.267 117.627 119.914 -0.034 0.000 2.788 18 V HA -0.116 4.009 4.120 0.007 0.000 0.241 18 V C -0.194 175.923 176.094 0.038 0.000 1.083 18 V CA 1.437 63.743 62.300 0.010 0.000 1.103 18 V CB 1.614 33.456 31.823 0.032 0.000 0.800 18 V HN -0.748 7.247 8.190 -0.023 0.182 0.476 19 C N -1.107 118.256 119.300 0.106 0.000 3.255 19 C HA 0.557 5.198 4.460 0.128 -0.105 0.282 19 C C 1.133 176.298 174.990 0.293 0.000 1.441 19 C CA -0.651 58.499 59.018 0.221 0.000 1.785 19 C CB 0.489 28.437 27.740 0.347 0.000 2.583 19 C HN 0.075 8.363 8.230 0.097 0.000 0.615 20 G N 1.706 110.613 108.800 0.177 0.000 2.545 20 G HA2 -0.383 3.802 3.960 0.375 0.000 0.217 20 G HA3 -0.383 3.624 3.960 -0.157 -0.141 0.217 20 G C 1.722 176.614 174.900 -0.012 0.000 1.218 20 G CA 2.785 47.947 45.100 0.103 0.000 0.787 20 G HN 0.058 8.315 8.290 0.045 0.060 0.571 21 E N 1.467 121.636 120.200 -0.051 0.000 2.219 21 E HA -0.256 4.073 4.350 -0.036 0.000 0.198 21 E C 0.990 177.570 176.600 -0.033 0.000 0.998 21 E CA 2.237 58.613 56.400 -0.040 0.000 0.818 21 E CB -1.008 28.668 29.700 -0.041 0.000 0.741 21 E HN 0.320 8.626 8.360 -0.090 0.000 0.477 22 R N -0.555 119.932 120.500 -0.021 0.000 2.335 22 R HA 0.132 4.453 4.340 -0.031 0.000 0.210 22 R C -0.117 176.142 176.300 -0.070 0.000 0.892 22 R CA -1.029 55.057 56.100 -0.024 0.000 1.048 22 R CB 1.079 31.385 30.300 0.011 0.000 1.067 22 R HN -0.622 7.499 8.270 0.003 0.151 0.524 23 G N -1.973 106.747 108.800 -0.134 0.000 2.828 23 G HA2 -0.363 3.183 3.960 -0.767 0.000 0.463 23 G HA3 -0.363 3.380 3.960 -0.361 0.000 0.463 23 G C -1.759 172.965 174.900 -0.293 0.000 1.394 23 G CA -0.140 44.699 45.100 -0.436 0.000 0.862 23 G HN -0.347 7.709 8.290 -0.076 0.189 0.540 24 F N -6.032 113.969 119.950 0.085 0.000 1.901 24 F HA 0.410 4.990 4.527 0.088 0.000 0.239 24 F C -1.105 174.787 175.800 0.153 0.000 1.133 24 F CA -0.224 57.852 58.000 0.127 0.000 1.271 24 F CB 0.825 39.927 39.000 0.171 0.000 1.652 24 F HN -0.363 7.277 8.300 -1.100 0.000 0.543 25 F N 0.000 120.118 119.950 0.280 0.000 0.000 25 F HA 0.000 4.597 4.527 0.116 0.000 0.000 25 F CA 0.000 58.103 58.000 0.172 0.000 0.000 25 F CB 0.000 39.143 39.000 0.239 0.000 0.000 25 F HN 0.000 8.741 8.300 0.734 0.000 0.000