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 2l4g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENAWEGMIDG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.992 3.960 0.053 0.000 0.244 1 G C 0.000 174.951 174.900 0.085 0.000 0.946 1 G CA 0.000 45.141 45.100 0.068 0.000 0.502 2 L N 0.971 122.250 121.223 0.094 0.000 2.049 2 L HA 0.146 4.523 4.340 0.062 0.000 0.203 2 L C 0.552 177.475 176.870 0.089 0.000 1.074 2 L CA 1.412 56.296 54.840 0.074 0.000 0.749 2 L CB 0.052 42.138 42.059 0.045 0.000 0.907 2 L HN -0.319 7.968 8.230 0.096 0.000 0.439 3 F N -1.146 118.803 119.950 -0.002 0.000 2.307 3 F HA -0.246 4.271 4.527 -0.018 0.000 0.301 3 F C 1.238 177.038 175.800 -0.000 0.000 1.076 3 F CA 2.393 60.388 58.000 -0.009 0.000 1.383 3 F CB -0.530 38.462 39.000 -0.013 0.000 1.055 3 F HN -0.070 8.403 8.300 0.288 0.000 0.526 4 G N -4.565 104.370 108.800 0.225 0.000 2.603 4 G HA2 -0.055 4.004 3.960 0.165 0.000 0.214 4 G HA3 -0.055 3.973 3.960 0.114 0.000 0.214 4 G C -0.561 174.401 174.900 0.103 0.000 1.140 4 G CA 0.351 45.539 45.100 0.147 0.000 0.800 4 G HN -0.056 8.201 8.290 0.192 0.149 0.533 5 A N 1.347 124.222 122.820 0.093 0.000 2.021 5 A HA 0.060 4.428 4.320 0.081 0.000 0.216 5 A C 2.021 179.668 177.584 0.105 0.000 1.163 5 A CA 1.439 53.528 52.037 0.088 0.000 0.676 5 A CB -0.017 19.034 19.000 0.086 0.000 0.818 5 A HN -0.194 7.839 8.150 0.095 0.175 0.453 6 I N -0.784 119.823 120.570 0.062 0.000 2.181 6 I HA -0.646 3.569 4.170 0.075 0.000 0.247 6 I C 1.189 177.367 176.117 0.101 0.000 1.081 6 I CA 3.654 64.974 61.300 0.033 0.000 1.340 6 I CB -0.727 37.189 38.000 -0.140 0.000 1.036 6 I HN 0.108 8.322 8.210 0.034 0.017 0.417 7 A N -1.420 121.447 122.820 0.078 0.000 1.927 7 A HA -0.335 4.017 4.320 0.054 0.000 0.220 7 A C 2.303 179.951 177.584 0.106 0.000 1.185 7 A CA 3.032 55.114 52.037 0.076 0.000 0.639 7 A CB -1.046 17.993 19.000 0.064 0.000 0.820 7 A HN -0.086 8.110 8.150 0.074 -0.002 0.451 8 G N -3.593 105.272 108.800 0.110 0.000 2.443 8 G HA2 -0.193 3.812 3.960 0.075 0.000 0.219 8 G HA3 -0.193 3.815 3.960 0.074 -0.004 0.219 8 G C 1.675 176.638 174.900 0.106 0.000 1.131 8 G CA 1.249 46.404 45.100 0.092 0.000 0.775 8 G HN 0.200 8.440 8.290 0.105 0.113 0.547 9 F N 3.442 123.405 119.950 0.021 0.000 2.456 9 F HA -0.164 4.377 4.527 0.024 0.000 0.298 9 F C 0.859 176.686 175.800 0.046 0.000 1.104 9 F CA 1.191 59.203 58.000 0.021 0.000 1.435 9 F CB 0.361 39.357 39.000 -0.006 0.000 1.078 9 F HN -0.178 8.137 8.300 0.292 0.160 0.546 10 I N -1.239 119.502 120.570 0.285 0.000 2.423 10 I HA -0.638 3.685 4.170 0.254 0.000 0.254 10 I C 1.473 177.774 176.117 0.305 0.000 1.151 10 I CA 3.952 65.400 61.300 0.246 0.000 1.421 10 I CB -0.829 37.244 38.000 0.122 0.000 1.079 10 I HN 0.366 8.566 8.210 0.226 0.145 0.431 11 E N -1.954 118.374 120.200 0.213 0.000 2.265 11 E HA -0.298 4.191 4.350 0.231 0.000 0.196 11 E C 0.999 177.659 176.600 0.101 0.000 0.996 11 E CA 2.564 59.059 56.400 0.158 0.000 0.832 11 E CB -0.494 29.250 29.700 0.074 0.000 0.756 11 E HN -0.430 7.903 8.360 0.166 0.127 0.491 12 N N -2.983 115.774 118.700 0.095 0.000 2.516 12 N HA 0.127 4.883 4.740 0.026 0.000 0.197 12 N C 0.249 175.862 175.510 0.173 0.000 1.064 12 N CA 1.320 54.402 53.050 0.053 0.000 0.866 12 N CB 2.241 40.659 38.487 -0.114 0.000 1.255 12 N HN -0.103 8.172 8.380 0.129 0.182 0.447 13 A N -0.681 122.319 122.820 0.301 0.000 2.167 13 A HA -0.091 4.383 4.320 0.256 0.000 0.214 13 A C 1.164 178.921 177.584 0.289 0.000 1.151 13 A CA 2.305 54.517 52.037 0.292 0.000 0.735 13 A CB -0.385 18.790 19.000 0.293 0.000 0.802 13 A HN 0.490 8.667 8.150 0.357 0.188 0.467 14 W N -0.346 120.995 121.300 0.069 0.000 3.185 14 W HA 0.079 4.761 4.660 0.036 0.000 0.269 14 W C 0.611 177.147 176.519 0.029 0.000 0.966 14 W CA 0.665 58.034 57.345 0.041 0.000 2.064 14 W CB 0.355 29.837 29.460 0.037 0.000 1.203 14 W HN 0.197 8.467 8.180 0.374 0.134 0.555 15 E N -0.503 119.703 120.200 0.010 0.000 2.236 15 E HA -0.504 3.627 4.350 -0.365 0.000 0.205 15 E C 2.284 178.847 176.600 -0.063 0.000 1.028 15 E CA 3.312 59.616 56.400 -0.160 0.000 0.827 15 E CB -0.436 29.197 29.700 -0.112 0.000 0.735 15 E HN -0.075 8.360 8.360 0.125 0.000 0.470 16 G N -2.319 106.498 108.800 0.028 0.000 2.414 16 G HA2 -0.261 3.705 3.960 0.011 0.000 0.215 16 G HA3 -0.261 3.844 3.960 0.064 -0.107 0.215 16 G C 1.190 176.115 174.900 0.041 0.000 1.188 16 G CA 1.323 46.445 45.100 0.037 0.000 0.783 16 G HN -0.440 7.880 8.290 0.082 0.019 0.537 17 M N 0.752 120.405 119.600 0.088 0.000 2.632 17 M HA -0.165 4.356 4.480 0.067 0.000 0.256 17 M C 0.463 176.799 176.300 0.060 0.000 1.080 17 M CA 2.367 57.722 55.300 0.092 0.000 1.084 17 M CB 0.180 32.871 32.600 0.152 0.000 1.439 17 M HN -0.418 7.887 8.290 0.137 0.068 0.509 18 I N -3.343 117.226 120.570 -0.002 0.000 3.265 18 I HA 0.002 4.159 4.170 -0.022 0.000 0.282 18 I C -0.202 175.877 176.117 -0.063 0.000 1.207 18 I CA 0.647 61.905 61.300 -0.069 0.000 1.449 18 I CB 0.217 38.068 38.000 -0.247 0.000 1.121 18 I HN -0.372 7.705 8.210 -0.019 0.122 0.442 19 D N 0.759 121.128 120.400 -0.052 0.000 3.038 19 D HA -0.333 4.284 4.640 -0.038 0.000 0.229 19 D C -1.210 175.055 176.300 -0.058 0.000 1.182 19 D CA 1.340 55.315 54.000 -0.042 0.000 0.852 19 D CB -0.885 39.902 40.800 -0.021 0.000 0.932 19 D HN -0.252 7.975 8.370 -0.044 0.116 0.406 20 G N 0.000 108.752 108.800 -0.080 0.000 0.000 20 G HA2 0.000 nan 3.960 nan 0.000 0.000 20 G HA3 0.000 3.910 3.960 -0.084 0.000 0.000 20 G CA 0.000 45.050 45.100 -0.083 0.000 0.000 20 G HN 0.000 8.401 8.290 -0.092 -0.166 0.000