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 2efa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 3.983 3.960 0.038 0.000 0.244 1 G C 0.000 174.922 174.900 0.036 0.000 0.946 1 G CA 0.000 45.141 45.100 0.068 0.000 0.502 2 I N 0.452 120.957 120.570 -0.107 0.000 2.423 2 I HA -0.369 3.752 4.170 -0.081 0.000 0.254 2 I C 0.898 176.938 176.117 -0.129 0.000 1.151 2 I CA 2.216 63.358 61.300 -0.263 0.000 1.421 2 I CB 0.299 37.794 38.000 -0.841 0.000 1.079 2 I HN 0.389 8.499 8.210 -0.166 0.000 0.431 3 V N -1.091 118.766 119.914 -0.095 0.000 2.379 3 V HA -0.427 3.656 4.120 -0.063 0.000 0.245 3 V C 1.518 177.598 176.094 -0.023 0.000 1.044 3 V CA 4.086 66.353 62.300 -0.056 0.000 1.036 3 V CB -0.566 31.229 31.823 -0.047 0.000 0.664 3 V HN -0.282 7.818 8.190 -0.096 0.032 0.453 4 E N -0.439 119.757 120.200 -0.007 0.000 2.031 4 E HA -0.216 4.136 4.350 0.004 0.000 0.193 4 E C 2.838 179.449 176.600 0.018 0.000 0.994 4 E CA 3.160 59.565 56.400 0.008 0.000 0.800 4 E CB -0.655 29.056 29.700 0.018 0.000 0.752 4 E HN -0.535 7.819 8.360 -0.010 0.000 0.447 5 Q N -2.373 117.448 119.800 0.035 0.000 2.079 5 Q HA -0.158 4.210 4.340 0.047 0.000 0.200 5 Q C 2.419 178.445 176.000 0.043 0.000 0.974 5 Q CA 2.451 58.286 55.803 0.053 0.000 0.840 5 Q CB 0.042 28.843 28.738 0.104 0.000 0.898 5 Q HN 0.063 8.356 8.270 0.038 0.000 0.430 6 c N -3.434 115.183 118.600 0.028 0.000 2.791 6 c HA 0.208 4.889 4.570 0.033 -0.091 0.288 6 c C 1.257 175.349 174.090 0.005 0.000 1.271 6 c CA 0.976 57.318 56.329 0.021 0.000 1.726 6 c CB -0.069 42.451 42.510 0.017 0.000 2.145 6 c HN -0.206 8.032 8.230 0.014 0.000 0.572 7 C N 1.822 121.118 119.300 -0.005 0.000 2.587 7 C HA -0.065 4.390 4.460 -0.007 0.000 0.287 7 C C 1.307 176.296 174.990 -0.003 0.000 1.374 7 C CA 1.920 60.933 59.018 -0.008 0.000 1.770 7 C CB 0.156 27.884 27.740 -0.019 0.000 2.137 7 C HN -0.025 8.102 8.230 -0.008 0.099 0.550 8 T N -0.048 114.505 114.554 -0.002 0.000 3.035 8 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 8 T C 0.392 175.094 174.700 0.004 0.000 1.109 8 T CA 1.644 63.744 62.100 0.000 0.000 1.119 8 T CB 0.355 69.223 68.868 0.000 0.000 0.900 8 T HN -0.132 8.106 8.240 -0.003 0.000 0.503 9 S N 0.362 116.066 115.700 0.007 0.000 2.921 9 S HA 0.211 4.685 4.470 0.007 0.000 0.315 9 S C -1.375 173.232 174.600 0.012 0.000 1.087 9 S CA -1.476 56.730 58.200 0.009 0.000 0.877 9 S CB 2.308 65.516 63.200 0.012 0.000 1.340 9 S HN -0.598 7.688 8.310 0.008 0.029 0.622 10 I N 0.262 120.841 120.570 0.015 0.000 2.392 10 I HA 0.043 4.222 4.170 0.016 0.000 0.295 10 I C -0.253 175.881 176.117 0.028 0.000 0.985 10 I CA -0.927 60.383 61.300 0.018 0.000 1.221 10 I CB 1.375 39.383 38.000 0.014 0.000 1.366 10 I HN 0.021 8.239 8.210 0.013 0.000 0.467 11 c N 7.458 126.078 118.600 0.033 0.000 2.553 11 c HA -0.014 4.593 4.570 0.062 0.000 0.345 11 c C -0.633 173.490 174.090 0.055 0.000 1.369 11 c CA -0.031 56.328 56.329 0.050 0.000 2.447 11 c CB 0.668 43.207 42.510 0.047 0.000 2.358 11 c HN 0.442 8.687 8.230 0.026 0.000 0.676 12 S N 1.233 116.980 115.700 0.079 0.000 2.579 12 S HA 0.241 4.751 4.470 0.066 0.000 0.272 12 S C -0.634 174.030 174.600 0.108 0.000 1.141 12 S CA -0.466 57.787 58.200 0.087 0.000 0.843 12 S CB 2.467 65.725 63.200 0.096 0.000 1.122 12 S HN 0.443 8.811 8.310 0.097 0.000 0.468 13 L N 1.565 122.847 121.223 0.099 0.000 2.131 13 L HA -0.155 4.227 4.340 0.069 0.000 0.210 13 L C 0.460 177.390 176.870 0.101 0.000 1.092 13 L CA 2.392 57.283 54.840 0.085 0.000 0.759 13 L CB -0.400 41.696 42.059 0.063 0.000 0.903 13 L HN 0.375 8.657 8.230 0.087 0.000 0.435 14 Y N -2.421 117.887 120.300 0.014 0.000 2.128 14 Y HA -0.462 4.086 4.550 -0.004 0.000 0.284 14 Y C 1.437 177.336 175.900 -0.001 0.000 1.154 14 Y CA 3.432 61.534 58.100 0.002 0.000 1.149 14 Y CB -0.156 38.304 38.460 -0.000 0.000 0.976 14 Y HN -0.127 8.297 8.280 0.250 0.007 0.505 15 Q N -3.747 116.209 119.800 0.259 0.000 2.311 15 Q HA -0.198 4.227 4.340 0.140 0.000 0.203 15 Q C 2.367 178.466 176.000 0.165 0.000 0.954 15 Q CA 1.633 57.549 55.803 0.188 0.000 0.885 15 Q CB -0.191 28.682 28.738 0.225 0.000 0.963 15 Q HN -0.657 7.771 8.270 0.262 0.000 0.471 16 L N -0.620 120.699 121.223 0.160 0.000 2.093 16 L HA -0.244 4.286 4.340 0.316 0.000 0.208 16 L C 2.291 179.234 176.870 0.121 0.000 1.085 16 L CA 2.774 57.726 54.840 0.187 0.000 0.755 16 L CB 0.060 42.185 42.059 0.110 0.000 0.904 16 L HN -0.412 7.870 8.230 0.135 0.030 0.435 17 E N -1.716 118.483 120.200 -0.002 0.000 2.427 17 E HA -0.127 4.213 4.350 -0.017 0.000 0.196 17 E C 1.868 178.383 176.600 -0.142 0.000 1.028 17 E CA 1.926 58.287 56.400 -0.065 0.000 0.864 17 E CB -0.320 29.312 29.700 -0.113 0.000 0.813 17 E HN -0.567 7.783 8.360 -0.017 0.000 0.514 18 N N -1.554 116.995 118.700 -0.251 0.000 2.550 18 N HA -0.153 4.400 4.740 -0.311 0.000 0.186 18 N C 0.193 175.378 175.510 -0.542 0.000 1.110 18 N CA 1.177 53.967 53.050 -0.435 0.000 0.912 18 N CB -0.281 37.852 38.487 -0.590 0.000 0.968 18 N HN -0.642 7.462 8.380 -0.200 0.156 0.448 19 Y N -4.714 115.573 120.300 -0.021 0.000 2.584 19 Y HA 0.091 4.635 4.550 -0.010 0.000 0.254 19 Y C -0.176 175.715 175.900 -0.015 0.000 1.177 19 Y CA -0.995 57.098 58.100 -0.012 0.000 1.216 19 Y CB -0.043 38.415 38.460 -0.004 0.000 1.172 19 Y HN -0.757 7.316 8.280 -0.061 0.171 0.529 20 C N 0.229 119.563 119.300 0.057 0.000 2.362 20 C HA 0.218 4.709 4.460 0.053 0.000 0.363 20 C C -0.081 174.916 174.990 0.012 0.000 1.220 20 C CA -0.477 58.561 59.018 0.033 0.000 2.379 20 C CB 0.756 28.500 27.740 0.006 0.000 2.351 20 C HN -0.581 7.488 8.230 0.001 0.161 0.582 21 N N 0.000 118.706 118.700 0.010 0.000 1.763 21 N HA 0.000 4.742 4.740 0.004 0.000 0.220 21 N CA 0.000 53.051 53.050 0.002 0.000 0.885 21 N CB 0.000 38.491 38.487 0.006 0.000 1.341 21 N HN 0.000 8.389 8.380 0.014 0.000 0.667