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 1kmf_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LVEALYLVCG ERGFFYTKPT 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 4.526 4.527 -0.002 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 2 V N 1.648 121.344 119.914 -0.363 0.000 3.156 2 V HA 0.602 4.678 4.120 -0.072 0.000 0.311 2 V C -1.614 174.404 176.094 -0.127 0.000 1.208 2 V CA -1.343 60.822 62.300 -0.224 0.000 1.063 2 V CB 2.873 34.475 31.823 -0.368 0.000 1.098 2 V HN 0.007 7.937 8.190 -0.434 0.000 0.452 3 N N 0.561 119.218 118.700 -0.072 0.000 2.536 3 N HA 0.236 4.951 4.740 -0.043 0.000 0.286 3 N C -1.845 173.655 175.510 -0.017 0.000 1.577 3 N CA -0.052 52.975 53.050 -0.037 0.000 0.883 3 N CB 0.732 39.209 38.487 -0.016 0.000 1.390 3 N HN 0.067 8.411 8.380 -0.060 0.000 0.491 4 Q N -0.892 118.892 119.800 -0.028 0.000 2.222 4 Q HA 0.051 4.406 4.340 0.027 0.000 0.252 4 Q C -0.798 175.238 176.000 0.060 0.000 0.926 4 Q CA -0.775 55.034 55.803 0.010 0.000 0.899 4 Q CB 1.362 30.091 28.738 -0.016 0.000 1.250 4 Q HN -0.505 7.724 8.270 -0.068 0.000 0.441 5 H N 3.021 122.072 119.070 -0.031 0.000 2.764 5 H HA -0.075 4.465 4.556 -0.027 0.000 0.341 5 H C -0.882 174.435 175.328 -0.019 0.000 1.072 5 H CA 0.282 56.316 56.048 -0.023 0.000 1.444 5 H CB 0.568 30.323 29.762 -0.012 0.000 1.458 5 H HN 0.127 8.503 8.280 0.161 0.000 0.572 6 L N 6.041 127.030 121.223 -0.390 0.000 2.296 6 L HA 0.134 4.350 4.340 -0.207 0.000 0.286 6 L C -1.063 175.538 176.870 -0.447 0.000 1.023 6 L CA -0.214 54.441 54.840 -0.308 0.000 0.812 6 L CB 0.160 42.128 42.059 -0.151 0.000 1.223 6 L HN 0.180 8.230 8.230 -0.300 0.000 0.421 7 C N 1.172 120.310 119.300 -0.270 0.000 3.434 7 C HA 0.109 4.487 4.460 -0.138 0.000 0.092 7 C C 0.300 175.282 174.990 -0.012 0.000 2.605 7 C CA -0.177 58.746 59.018 -0.159 0.000 1.038 7 C CB 2.053 29.690 27.740 -0.171 0.000 1.964 7 C HN 0.607 8.765 8.230 -0.188 -0.041 0.554 8 G N 0.441 109.225 108.800 -0.028 0.000 2.830 8 G HA2 -0.164 3.762 3.960 -0.057 0.000 0.172 8 G HA3 -0.164 3.768 3.960 -0.046 0.000 0.172 8 G C 0.683 175.526 174.900 -0.094 0.000 1.782 8 G CA 1.785 46.852 45.100 -0.054 0.000 0.900 8 G HN -0.029 8.238 8.290 -0.038 0.000 0.389 9 S N 0.666 116.321 115.700 -0.075 0.000 2.423 9 S HA -0.340 4.094 4.470 -0.059 0.000 0.238 9 S C 2.004 176.583 174.600 -0.036 0.000 1.028 9 S CA 3.282 61.450 58.200 -0.054 0.000 1.000 9 S CB -0.098 63.080 63.200 -0.037 0.000 0.797 9 S HN 0.204 8.478 8.310 -0.061 0.000 0.487 10 D N 0.799 121.172 120.400 -0.045 0.000 2.077 10 D HA -0.224 4.393 4.640 -0.038 0.000 0.196 10 D C 1.963 178.235 176.300 -0.046 0.000 0.986 10 D CA 3.390 57.361 54.000 -0.049 0.000 0.829 10 D CB -0.549 40.206 40.800 -0.075 0.000 0.983 10 D HN 0.071 8.373 8.370 -0.051 0.038 0.453 11 L N -0.456 120.745 121.223 -0.036 0.000 2.131 11 L HA -0.230 4.090 4.340 -0.034 0.000 0.210 11 L C 1.912 178.813 176.870 0.052 0.000 1.092 11 L CA 2.637 57.487 54.840 0.016 0.000 0.759 11 L CB -0.022 42.105 42.059 0.113 0.000 0.903 11 L HN -0.314 7.831 8.230 -0.047 0.057 0.435 12 V N 0.202 120.134 119.914 0.030 0.000 2.239 12 V HA -0.537 3.687 4.120 0.173 0.000 0.242 12 V C 1.635 177.801 176.094 0.119 0.000 1.038 12 V CA 4.919 67.269 62.300 0.083 0.000 1.002 12 V CB -0.235 31.584 31.823 -0.006 0.000 0.641 12 V HN 0.288 8.371 8.190 -0.023 0.094 0.449 13 E N -0.980 119.287 120.200 0.111 0.000 2.253 13 E HA -0.507 3.965 4.350 0.204 0.000 0.202 13 E C 2.217 178.846 176.600 0.048 0.000 1.014 13 E CA 3.257 59.723 56.400 0.110 0.000 0.823 13 E CB -0.412 29.302 29.700 0.023 0.000 0.736 13 E HN 0.203 8.478 8.360 0.059 0.121 0.478 14 A N -0.602 122.196 122.820 -0.036 0.000 1.832 14 A HA -0.227 4.054 4.320 -0.065 0.000 0.214 14 A C 1.971 179.425 177.584 -0.216 0.000 1.200 14 A CA 2.875 54.852 52.037 -0.101 0.000 0.610 14 A CB -0.658 18.272 19.000 -0.116 0.000 0.842 14 A HN -0.566 7.428 8.150 -0.030 0.137 0.444 15 L N -1.962 118.989 121.223 -0.453 0.000 2.021 15 L HA -0.522 3.425 4.340 -0.656 0.000 0.215 15 L C 2.693 179.091 176.870 -0.787 0.000 1.074 15 L CA 3.429 57.689 54.840 -0.966 0.000 0.760 15 L CB -0.455 40.217 42.059 -2.311 0.000 0.889 15 L HN -0.730 7.275 8.230 -0.374 0.000 0.433 16 Y N -2.319 117.663 120.300 -0.530 0.000 2.069 16 Y HA -0.444 4.197 4.550 0.151 0.000 0.278 16 Y C 2.026 177.895 175.900 -0.052 0.000 1.175 16 Y CA 3.859 61.928 58.100 -0.052 0.000 1.134 16 Y CB -0.084 38.419 38.460 0.071 0.000 0.965 16 Y HN -0.440 7.620 8.280 -0.367 -0.000 0.498 17 L N -5.519 115.767 121.223 0.105 0.000 2.591 17 L HA -0.090 4.308 4.340 0.096 0.000 0.228 17 L C 0.821 177.699 176.870 0.014 0.000 1.133 17 L CA 0.535 55.415 54.840 0.067 0.000 0.880 17 L CB -0.995 41.098 42.059 0.057 0.000 1.033 17 L HN -0.547 7.658 8.230 0.079 0.073 0.450 18 V N -0.726 119.152 119.914 -0.060 0.000 2.490 18 V HA -0.051 4.055 4.120 -0.024 0.000 0.238 18 V C 0.710 176.773 176.094 -0.051 0.000 1.056 18 V CA 2.631 64.888 62.300 -0.072 0.000 1.075 18 V CB 0.801 32.531 31.823 -0.155 0.000 0.746 18 V HN -0.159 7.716 8.190 -0.122 0.242 0.479 19 C N -1.717 117.535 119.300 -0.079 0.000 2.739 19 C HA 0.027 4.482 4.460 -0.007 0.000 0.285 19 C C 1.893 176.908 174.990 0.043 0.000 1.301 19 C CA 2.109 61.121 59.018 -0.010 0.000 1.700 19 C CB -0.483 27.265 27.740 0.013 0.000 2.147 19 C HN 0.353 8.480 8.230 -0.171 0.000 0.510 20 G N 1.085 109.935 108.800 0.083 0.000 5.260 20 G HA2 -0.507 3.559 3.960 0.177 0.000 0.276 20 G HA3 -0.507 3.514 3.960 0.102 0.000 0.276 20 G C 1.137 176.098 174.900 0.101 0.000 1.357 20 G CA 2.085 47.257 45.100 0.120 0.000 1.008 20 G HN -0.017 8.324 8.290 0.085 0.000 0.777 21 E N 2.382 122.626 120.200 0.073 0.000 2.004 21 E HA -0.212 4.177 4.350 0.065 0.000 0.193 21 E C 2.062 178.703 176.600 0.068 0.000 0.985 21 E CA 1.503 57.941 56.400 0.063 0.000 0.832 21 E CB 0.006 29.734 29.700 0.047 0.000 0.787 21 E HN 0.314 8.666 8.360 0.061 0.045 0.466 22 R N -0.915 119.622 120.500 0.062 0.000 2.170 22 R HA -0.229 4.151 4.340 0.066 0.000 0.242 22 R C -0.007 176.352 176.300 0.099 0.000 1.145 22 R CA 1.448 57.590 56.100 0.071 0.000 0.984 22 R CB 0.163 30.498 30.300 0.058 0.000 0.869 22 R HN 0.122 8.423 8.270 0.052 0.000 0.455 23 G N -4.110 104.756 108.800 0.111 0.000 2.632 23 G HA2 -0.198 3.856 3.960 0.156 0.000 0.224 23 G HA3 -0.198 3.838 3.960 0.126 0.000 0.224 23 G C -2.185 172.846 174.900 0.218 0.000 1.341 23 G CA -0.403 44.785 45.100 0.147 0.000 0.880 23 G HN -0.125 8.187 8.290 0.097 0.037 0.566 24 F N -3.114 116.799 119.950 -0.062 0.000 2.890 24 F HA 0.192 4.464 4.527 -0.424 0.000 0.326 24 F C -2.634 173.098 175.800 -0.114 0.000 1.143 24 F CA -1.248 56.601 58.000 -0.253 0.000 0.906 24 F CB 1.234 40.052 39.000 -0.304 0.000 1.303 24 F HN -0.562 7.766 8.300 0.046 0.000 0.447 25 F N -1.320 118.337 119.950 -0.488 0.000 2.607 25 F HA 0.336 4.305 4.527 -0.931 0.000 0.322 25 F C -1.294 174.416 175.800 -0.149 0.000 1.176 25 F CA -1.744 55.931 58.000 -0.542 0.000 0.977 25 F CB 0.965 39.815 39.000 -0.250 0.000 1.242 25 F HN -0.252 7.257 8.300 -1.318 0.000 0.465 26 Y N 5.042 125.236 120.300 -0.177 0.000 2.993 26 Y HA -0.271 4.376 4.550 0.162 0.000 0.340 26 Y C -0.525 175.431 175.900 0.092 0.000 1.273 26 Y CA 0.660 58.798 58.100 0.064 0.000 1.545 26 Y CB 0.799 39.301 38.460 0.071 0.000 1.275 26 Y HN 0.085 8.290 8.280 -0.125 0.000 0.617 27 T N 1.182 115.604 114.554 -0.220 0.000 2.912 27 T HA 0.159 4.546 4.350 0.062 0.000 0.288 27 T C -1.362 173.248 174.700 -0.151 0.000 1.030 27 T CA -1.144 60.904 62.100 -0.087 0.000 1.020 27 T CB 1.763 70.582 68.868 -0.081 0.000 1.056 27 T HN 0.085 7.958 8.240 -0.611 0.000 0.480 28 K N 2.549 122.926 120.400 -0.039 0.000 2.753 28 K HA 0.351 4.633 4.320 -0.064 0.000 0.185 28 K C -2.185 174.406 176.600 -0.014 0.000 1.071 28 K CA -1.788 54.483 56.287 -0.027 0.000 0.999 28 K CB 0.555 33.072 32.500 0.027 0.000 1.244 28 K HN 0.215 8.468 8.250 0.006 0.000 0.594 29 P HA 0.105 4.521 4.420 -0.006 0.000 0.280 29 P C 0.068 177.362 177.300 -0.009 0.000 1.244 29 P CA -0.380 62.710 63.100 -0.016 0.000 0.784 29 P CB 0.498 32.183 31.700 -0.025 0.000 0.913 30 T N 0.000 114.552 114.554 -0.003 0.000 3.816 30 T HA 0.000 4.352 4.350 0.003 0.000 0.228 30 T CA 0.000 62.100 62.100 0.001 0.000 1.349 30 T CB 0.000 68.869 68.868 0.002 0.000 0.612 30 T HN 0.000 8.239 8.240 -0.001 0.000 0.658