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 1cfw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANEGDVYKCE LCGQVVKVLE EGGGTLVCCG EDMVKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.630 177.584 0.076 0.000 1.274 1 A CA 0.000 52.073 52.037 0.061 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 N N 1.071 119.846 118.700 0.124 0.000 2.417 2 N HA 0.315 5.056 4.740 0.001 0.000 0.300 2 N C -0.913 174.644 175.510 0.079 0.000 1.102 2 N CA -0.536 52.560 53.050 0.078 0.000 0.886 2 N CB 1.332 39.855 38.487 0.061 0.000 1.203 2 N HN 0.722 nan 8.380 nan 0.000 0.496 3 E N 0.299 120.528 120.200 0.049 0.000 2.558 3 E HA 0.056 4.406 4.350 0.001 0.000 0.255 3 E C 0.863 177.486 176.600 0.040 0.000 0.968 3 E CA 0.360 56.785 56.400 0.041 0.000 0.939 3 E CB 0.226 29.942 29.700 0.026 0.000 0.921 3 E HN 0.931 nan 8.360 nan 0.000 0.477 4 G N 3.394 112.220 108.800 0.043 0.000 2.234 4 G HA2 -0.224 3.736 3.960 0.001 0.000 0.235 4 G HA3 -0.224 3.736 3.960 0.001 0.000 0.235 4 G C -0.023 174.896 174.900 0.032 0.000 0.997 4 G CA -0.009 45.109 45.100 0.030 0.000 0.623 4 G HN 0.566 nan 8.290 nan 0.000 0.514 5 D N 0.413 120.849 120.400 0.060 0.000 2.399 5 D HA 0.472 5.112 4.640 0.001 0.000 0.241 5 D C 0.461 176.797 176.300 0.059 0.000 1.133 5 D CA 0.220 54.245 54.000 0.041 0.000 0.890 5 D CB 1.710 42.598 40.800 0.146 0.000 1.201 5 D HN 0.226 nan 8.370 nan 0.000 0.432 6 V N 2.810 122.682 119.914 -0.069 0.000 2.459 6 V HA 0.332 4.453 4.120 0.001 0.000 0.295 6 V C -0.786 175.195 176.094 -0.188 0.000 1.029 6 V CA -0.647 61.631 62.300 -0.036 0.000 0.874 6 V CB 0.828 32.625 31.823 -0.044 0.000 0.985 6 V HN 0.391 nan 8.190 nan 0.000 0.438 7 Y N 3.065 123.365 120.300 -0.000 0.000 2.462 7 Y HA 0.612 5.162 4.550 -0.000 0.000 0.346 7 Y C 0.064 175.964 175.900 -0.000 0.000 0.976 7 Y CA -0.704 57.396 58.100 -0.000 0.000 1.044 7 Y CB 2.159 40.619 38.460 -0.000 0.000 1.230 7 Y HN 0.488 nan 8.280 nan 0.000 0.455 8 K N 2.153 122.635 120.400 0.136 0.000 2.371 8 K HA 0.574 4.894 4.320 0.001 0.000 0.251 8 K C -1.496 175.152 176.600 0.080 0.000 0.934 8 K CA -0.681 55.654 56.287 0.081 0.000 0.798 8 K CB 1.628 34.148 32.500 0.034 0.000 1.204 8 K HN 0.816 nan 8.250 nan 0.000 0.427 9 C N 4.853 124.187 119.300 0.057 0.000 2.373 9 C HA 0.262 4.723 4.460 0.001 0.000 0.354 9 C C 1.194 176.202 174.990 0.030 0.000 1.249 9 C CA -0.310 58.733 59.018 0.042 0.000 1.784 9 C CB -0.444 27.314 27.740 0.030 0.000 2.408 9 C HN 0.941 nan 8.230 nan 0.000 0.542 10 E N 3.385 123.601 120.200 0.027 0.000 2.347 10 E HA -0.089 4.262 4.350 0.001 0.000 0.196 10 E C 1.563 178.172 176.600 0.014 0.000 1.008 10 E CA 0.892 57.303 56.400 0.019 0.000 0.852 10 E CB 0.221 29.931 29.700 0.017 0.000 0.783 10 E HN 0.808 nan 8.360 nan 0.000 0.505 11 L N 0.185 121.417 121.223 0.015 0.000 2.084 11 L HA -0.070 4.271 4.340 0.001 0.000 0.202 11 L C 2.689 179.566 176.870 0.010 0.000 1.074 11 L CA 1.152 55.998 54.840 0.011 0.000 0.757 11 L CB -0.282 41.783 42.059 0.010 0.000 0.918 11 L HN 0.286 nan 8.230 nan 0.000 0.444 12 C N -2.182 117.125 119.300 0.011 0.000 3.070 12 C HA 0.568 5.028 4.460 0.001 0.000 0.280 12 C C 1.646 176.643 174.990 0.011 0.000 1.264 12 C CA -0.170 58.853 59.018 0.010 0.000 1.690 12 C CB -0.227 27.518 27.740 0.009 0.000 2.049 12 C HN 0.739 nan 8.230 nan 0.000 0.636 13 G N 0.781 109.590 108.800 0.014 0.000 2.179 13 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 13 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 13 G C -0.023 174.888 174.900 0.017 0.000 0.977 13 G CA 0.553 45.661 45.100 0.014 0.000 0.641 13 G HN 0.876 nan 8.290 nan 0.000 0.533 14 Q N 0.116 119.928 119.800 0.019 0.000 2.337 14 Q HA 0.494 4.835 4.340 0.001 0.000 0.270 14 Q C -0.250 175.770 176.000 0.032 0.000 1.002 14 Q CA 0.007 55.824 55.803 0.022 0.000 0.888 14 Q CB 0.878 29.627 28.738 0.019 0.000 1.222 14 Q HN 0.326 nan 8.270 nan 0.000 0.400 15 V N 5.262 125.195 119.914 0.032 0.000 2.531 15 V HA 0.506 4.626 4.120 0.001 0.000 0.301 15 V C -0.534 175.589 176.094 0.048 0.000 1.034 15 V CA -0.733 61.594 62.300 0.044 0.000 0.865 15 V CB 1.536 33.377 31.823 0.031 0.000 0.995 15 V HN 0.675 nan 8.190 nan 0.000 0.424 16 V N 1.864 121.823 119.914 0.075 0.000 2.864 16 V HA 0.760 4.881 4.120 0.001 0.000 0.314 16 V C -0.679 175.474 176.094 0.098 0.000 1.073 16 V CA -1.003 61.339 62.300 0.070 0.000 0.956 16 V CB 2.004 33.859 31.823 0.055 0.000 1.023 16 V HN 0.840 nan 8.190 nan 0.000 0.435 17 K N 2.272 122.716 120.400 0.073 0.000 2.244 17 K HA 0.697 5.017 4.320 0.001 0.000 0.260 17 K C -1.163 175.481 176.600 0.074 0.000 0.951 17 K CA -0.745 55.589 56.287 0.078 0.000 0.826 17 K CB 2.111 34.638 32.500 0.046 0.000 1.108 17 K HN 0.738 nan 8.250 nan 0.000 0.433 18 V N 6.848 126.821 119.914 0.098 0.000 2.446 18 V HA 0.029 4.149 4.120 0.001 0.000 0.276 18 V C 1.094 177.215 176.094 0.044 0.000 1.030 18 V CA 0.176 62.518 62.300 0.069 0.000 1.033 18 V CB 0.681 32.562 31.823 0.097 0.000 0.993 18 V HN 0.831 nan 8.190 nan 0.000 0.477 19 L N 3.309 124.548 121.223 0.027 0.000 2.357 19 L HA 0.361 4.701 4.340 0.001 0.000 0.211 19 L C 0.823 177.702 176.870 0.015 0.000 1.075 19 L CA 0.649 55.501 54.840 0.019 0.000 0.830 19 L CB 0.287 42.354 42.059 0.013 0.000 0.996 19 L HN 0.588 nan 8.230 nan 0.000 0.467 20 E N 0.491 120.698 120.200 0.012 0.000 2.281 20 E HA 0.171 4.521 4.350 0.001 0.000 0.266 20 E C -0.960 175.643 176.600 0.005 0.000 0.893 20 E CA -0.287 56.118 56.400 0.008 0.000 0.798 20 E CB 2.287 31.989 29.700 0.003 0.000 1.245 20 E HN 0.039 nan 8.360 nan 0.000 0.410 21 E N 1.578 121.784 120.200 0.009 0.000 2.422 21 E HA 0.363 4.714 4.350 0.001 0.000 0.260 21 E C -0.326 176.272 176.600 -0.003 0.000 1.108 21 E CA 0.154 56.559 56.400 0.007 0.000 0.943 21 E CB 0.721 30.429 29.700 0.014 0.000 0.961 21 E HN 0.600 nan 8.360 nan 0.000 0.443 22 G N 0.341 109.135 108.800 -0.011 0.000 2.646 22 G HA2 0.401 4.362 3.960 0.001 0.000 0.291 22 G HA3 0.401 4.362 3.960 0.001 0.000 0.291 22 G C 0.136 175.025 174.900 -0.019 0.000 1.445 22 G CA -0.237 44.854 45.100 -0.015 0.000 0.814 22 G HN 0.548 nan 8.290 nan 0.000 0.495 23 G N -0.745 108.045 108.800 -0.017 0.000 2.880 23 G HA2 0.429 4.389 3.960 0.001 0.000 0.209 23 G HA3 0.429 4.389 3.960 0.001 0.000 0.209 23 G C 0.939 175.824 174.900 -0.025 0.000 1.157 23 G CA 0.844 45.934 45.100 -0.016 0.000 0.779 23 G HN 0.979 nan 8.290 nan 0.000 0.539 24 G N -0.319 108.459 108.800 -0.036 0.000 2.606 24 G HA2 0.409 4.370 3.960 0.001 0.000 0.252 24 G HA3 0.409 4.370 3.960 0.001 0.000 0.252 24 G C -0.335 174.525 174.900 -0.065 0.000 1.206 24 G CA -0.145 44.929 45.100 -0.043 0.000 0.861 24 G HN 0.065 nan 8.290 nan 0.000 0.561 25 T N 1.259 115.774 114.554 -0.065 0.000 2.771 25 T HA 0.328 4.679 4.350 0.001 0.000 0.291 25 T C 0.544 175.173 174.700 -0.119 0.000 0.954 25 T CA -0.166 61.880 62.100 -0.090 0.000 1.045 25 T CB 0.852 69.690 68.868 -0.050 0.000 0.917 25 T HN 0.238 nan 8.240 nan 0.000 0.484 26 L N 3.716 124.815 121.223 -0.208 0.000 2.367 26 L HA 0.446 4.787 4.340 0.001 0.000 0.275 26 L C -0.229 176.566 176.870 -0.125 0.000 1.129 26 L CA -0.430 54.288 54.840 -0.204 0.000 0.839 26 L CB 0.590 42.427 42.059 -0.370 0.000 1.133 26 L HN 0.320 nan 8.230 nan 0.000 0.453 27 V N 2.841 122.710 119.914 -0.075 0.000 2.789 27 V HA 0.474 4.595 4.120 0.001 0.000 0.311 27 V C -0.675 175.404 176.094 -0.025 0.000 1.073 27 V CA -0.584 61.693 62.300 -0.038 0.000 0.921 27 V CB 2.277 34.083 31.823 -0.029 0.000 1.009 27 V HN 0.921 nan 8.190 nan 0.000 0.426 28 C N 3.817 123.112 119.300 -0.008 0.000 2.888 28 C HA 0.586 5.046 4.460 0.001 0.000 0.308 28 C C 0.881 175.873 174.990 0.003 0.000 1.213 28 C CA -0.315 58.702 59.018 -0.002 0.000 1.461 28 C CB 0.427 28.170 27.740 0.006 0.000 1.934 28 C HN 1.205 nan 8.230 nan 0.000 0.474 29 C N 3.782 123.083 119.300 0.002 0.000 4.268 29 C HA -0.031 4.430 4.460 0.001 0.000 0.299 29 C C 1.702 176.693 174.990 0.003 0.000 1.429 29 C CA 1.777 60.797 59.018 0.003 0.000 2.018 29 C CB -2.578 25.166 27.740 0.006 0.000 1.277 29 C HN 2.505 nan 8.230 nan 0.000 0.767 30 G N -0.441 108.359 108.800 -0.000 0.000 2.189 30 G HA2 -0.251 3.710 3.960 0.001 0.000 0.267 30 G HA3 -0.251 3.710 3.960 0.001 0.000 0.267 30 G C -0.226 174.675 174.900 0.001 0.000 0.975 30 G CA 0.961 46.060 45.100 -0.001 0.000 0.644 30 G HN 0.813 nan 8.290 nan 0.000 0.537 31 E N 0.300 120.502 120.200 0.004 0.000 2.299 31 E HA 0.442 4.793 4.350 0.001 0.000 0.265 31 E C -1.126 175.480 176.600 0.010 0.000 0.911 31 E CA -1.184 55.221 56.400 0.008 0.000 0.789 31 E CB 1.029 30.737 29.700 0.014 0.000 1.246 31 E HN 0.094 nan 8.360 nan 0.000 0.427 32 D N 1.776 122.185 120.400 0.014 0.000 2.493 32 D HA 0.003 4.644 4.640 0.001 0.000 0.240 32 D C -0.026 176.302 176.300 0.046 0.000 1.142 32 D CA 0.786 54.798 54.000 0.020 0.000 0.872 32 D CB 0.398 41.216 40.800 0.030 0.000 1.173 32 D HN 0.222 nan 8.370 nan 0.000 0.467 33 M N 1.069 120.701 119.600 0.053 0.000 2.245 33 M HA 0.122 4.603 4.480 0.001 0.000 0.330 33 M C -0.133 176.315 176.300 0.247 0.000 1.098 33 M CA -0.226 55.150 55.300 0.128 0.000 1.172 33 M CB 0.784 33.456 32.600 0.119 0.000 1.467 33 M HN 0.000 nan 8.290 nan 0.000 0.454 34 V N 2.463 122.500 119.914 0.204 0.000 2.398 34 V HA 0.253 4.374 4.120 0.001 0.000 0.286 34 V C 0.036 176.125 176.094 -0.008 0.000 1.026 34 V CA -0.874 61.497 62.300 0.118 0.000 0.868 34 V CB 1.365 33.215 31.823 0.044 0.000 0.982 34 V HN 0.712 nan 8.190 nan 0.000 0.443 35 K N 4.482 124.768 120.400 -0.190 0.000 2.350 35 K HA 0.247 4.568 4.320 0.001 0.000 0.279 35 K C -0.003 176.408 176.600 -0.315 0.000 1.027 35 K CA -0.345 55.554 56.287 -0.647 0.000 0.969 35 K CB 0.620 32.743 32.500 -0.628 0.000 0.954 35 K HN 0.628 nan 8.250 nan 0.000 0.474 36 Q N 0.000 119.621 119.800 -0.298 0.000 2.315 36 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 36 Q CA 0.000 55.710 55.803 -0.154 0.000 1.022 36 Q CB 0.000 28.674 28.738 -0.106 0.000 1.108 36 Q HN 0.000 nan 8.270 nan 0.000 0.481