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 1sf1_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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 I N -0.544 120.033 120.570 0.010 0.000 2.306 2 I HA 0.435 4.614 4.170 0.014 0.000 0.288 2 I C -0.466 175.661 176.117 0.016 0.000 1.036 2 I CA -0.786 60.522 61.300 0.013 0.000 1.221 2 I CB 0.619 38.626 38.000 0.011 0.000 1.385 2 I HN -0.347 7.869 8.210 0.009 0.000 0.472 3 V N 4.724 124.650 119.914 0.020 0.000 3.503 3 V HA 0.019 4.150 4.120 0.019 0.000 0.300 3 V C -0.494 175.616 176.094 0.027 0.000 1.099 3 V CA -0.274 62.040 62.300 0.023 0.000 1.117 3 V CB 0.605 32.446 31.823 0.030 0.000 1.122 3 V HN 0.387 8.590 8.190 0.022 0.000 0.476 4 E N -0.604 119.612 120.200 0.028 0.000 3.858 4 E HA 0.160 4.529 4.350 0.031 0.000 0.208 4 E C -1.431 175.192 176.600 0.039 0.000 1.041 4 E CA -0.682 55.736 56.400 0.030 0.000 1.368 4 E CB 0.217 29.930 29.700 0.021 0.000 1.176 4 E HN 0.284 8.659 8.360 0.025 0.000 0.448 5 Q N 0.060 119.892 119.800 0.054 0.000 2.295 5 Q HA -0.090 4.277 4.340 0.045 0.000 0.259 5 Q C -0.281 175.780 176.000 0.101 0.000 0.976 5 Q CA 0.994 56.837 55.803 0.066 0.000 0.923 5 Q CB 0.288 29.067 28.738 0.069 0.000 1.185 5 Q HN 0.224 8.528 8.270 0.057 0.000 0.410 6 c N -0.629 118.024 118.600 0.087 0.000 4.392 6 c HA -0.329 4.295 4.570 0.089 0.000 0.280 6 c C 0.421 174.555 174.090 0.075 0.000 1.381 6 c CA 0.489 56.882 56.329 0.107 0.000 1.871 6 c CB -3.132 39.502 42.510 0.206 0.000 1.323 6 c HN 0.607 8.874 8.230 0.063 0.000 0.772 7 C N -0.564 118.769 119.300 0.055 0.000 3.642 7 C HA 0.232 4.712 4.460 0.032 0.000 0.305 7 C C -0.155 174.852 174.990 0.028 0.000 1.492 7 C CA 0.660 59.700 59.018 0.036 0.000 1.809 7 C CB 1.121 28.880 27.740 0.032 0.000 2.639 7 C HN -0.030 8.186 8.230 0.053 0.045 0.672 8 T N -0.485 114.087 114.554 0.029 0.000 5.407 8 T HA -0.081 4.282 4.350 0.021 0.000 0.224 8 T C -1.919 172.794 174.700 0.021 0.000 0.867 8 T CA 0.880 62.993 62.100 0.022 0.000 0.420 8 T CB -0.159 68.720 68.868 0.017 0.000 0.478 8 T HN -0.114 8.147 8.240 0.035 0.000 0.203 9 S N 1.206 116.921 115.700 0.024 0.000 2.462 9 S HA 0.127 4.607 4.470 0.017 0.000 0.334 9 S C -1.055 173.559 174.600 0.022 0.000 0.733 9 S CA 0.429 58.640 58.200 0.019 0.000 0.766 9 S CB 0.447 63.656 63.200 0.015 0.000 1.105 9 S HN -0.252 8.076 8.310 0.030 0.000 0.505 10 I N 0.038 120.621 120.570 0.021 0.000 9.105 10 I HA -0.404 3.776 4.170 0.017 0.000 0.309 10 I C -1.426 174.715 176.117 0.039 0.000 1.903 10 I CA 0.336 61.648 61.300 0.021 0.000 2.022 10 I CB -0.270 37.736 38.000 0.009 0.000 3.953 10 I HN 0.283 8.505 8.210 0.020 0.000 0.194 11 c N 0.314 118.940 118.600 0.044 0.000 0.399 11 c HA -0.154 4.456 4.570 0.066 0.000 0.064 11 c C -0.678 173.459 174.090 0.078 0.000 0.220 11 c CA 0.921 57.290 56.329 0.067 0.000 1.056 11 c CB -1.503 41.058 42.510 0.085 0.000 3.131 11 c HN 0.173 8.423 8.230 0.033 0.000 1.076 12 S N 2.619 118.376 115.700 0.096 0.000 3.673 12 S HA 0.038 4.549 4.470 0.068 0.000 0.107 12 S C -1.037 173.618 174.600 0.092 0.000 0.858 12 S CA 0.146 58.398 58.200 0.087 0.000 0.821 12 S CB 0.389 63.641 63.200 0.087 0.000 1.261 12 S HN 0.439 8.813 8.310 0.108 0.000 0.685 13 L N 1.680 122.941 121.223 0.063 0.000 3.162 13 L HA -0.353 3.981 4.340 -0.010 0.000 0.673 13 L C -1.958 174.903 176.870 -0.016 0.000 1.045 13 L CA 1.551 56.384 54.840 -0.012 0.000 1.297 13 L CB -0.600 41.414 42.059 -0.076 0.000 1.732 13 L HN 0.131 8.403 8.230 0.069 0.000 0.855 14 Y N 0.400 120.702 120.300 0.003 0.000 2.740 14 Y HA -0.088 4.459 4.550 -0.004 0.000 0.317 14 Y C -0.134 175.755 175.900 -0.017 0.000 0.869 14 Y CA 0.138 58.234 58.100 -0.006 0.000 0.988 14 Y CB -0.163 38.293 38.460 -0.006 0.000 1.333 14 Y HN -0.068 8.265 8.280 0.087 0.000 0.524 15 Q N -0.360 119.541 119.800 0.170 0.000 2.391 15 Q HA 0.186 4.554 4.340 0.046 0.000 0.211 15 Q C 0.458 176.452 176.000 -0.011 0.000 0.908 15 Q CA 0.791 56.621 55.803 0.045 0.000 0.920 15 Q CB 0.829 29.561 28.738 -0.010 0.000 1.056 15 Q HN -0.012 8.363 8.270 0.174 0.000 0.523 16 L N -0.474 120.761 121.223 0.020 0.000 2.522 16 L HA -0.123 4.184 4.340 -0.054 0.000 0.157 16 L C 1.069 177.960 176.870 0.035 0.000 1.397 16 L CA 1.292 56.148 54.840 0.028 0.000 2.938 16 L CB -0.305 41.825 42.059 0.117 0.000 2.913 16 L HN -0.581 7.685 8.230 0.061 0.000 0.949 17 E N -2.203 118.031 120.200 0.057 0.000 2.604 17 E HA -0.336 4.038 4.350 0.041 0.000 0.255 17 E C -1.197 175.425 176.600 0.037 0.000 1.164 17 E CA 1.103 57.526 56.400 0.038 0.000 0.737 17 E CB -0.575 29.136 29.700 0.018 0.000 1.317 17 E HN 0.272 8.678 8.360 0.076 0.000 0.417 18 N N -4.553 114.178 118.700 0.051 0.000 3.129 18 N HA -0.023 4.747 4.740 0.049 0.000 0.176 18 N C -0.857 174.683 175.510 0.051 0.000 1.187 18 N CA 0.299 53.372 53.050 0.039 0.000 2.362 18 N CB -0.353 38.137 38.487 0.005 0.000 1.270 18 N HN -0.122 8.267 8.380 0.080 0.039 0.730 19 Y N -0.855 119.452 120.300 0.011 0.000 2.483 19 Y HA -0.251 4.306 4.550 0.012 0.000 0.291 19 Y C 0.438 176.342 175.900 0.008 0.000 1.143 19 Y CA 2.570 60.676 58.100 0.010 0.000 1.289 19 Y CB 0.351 38.817 38.460 0.009 0.000 0.983 19 Y HN -0.121 8.291 8.280 0.220 0.000 0.556 20 C N -6.003 113.414 119.300 0.194 0.000 3.785 20 C HA 0.170 4.709 4.460 0.132 0.000 0.312 20 C C -0.106 174.925 174.990 0.069 0.000 1.566 20 C CA -1.190 57.901 59.018 0.122 0.000 1.837 20 C CB 0.810 28.605 27.740 0.090 0.000 2.826 20 C HN -0.171 8.112 8.230 0.162 0.044 0.667 21 N N 0.000 118.734 118.700 0.057 0.000 1.763 21 N HA 0.000 5.020 4.740 0.028 -0.264 0.220 21 N CA 0.000 53.070 53.050 0.034 0.000 0.885 21 N CB 0.000 38.502 38.487 0.025 0.000 1.341 21 N HN 0.000 8.284 8.380 0.067 0.137 0.667