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 1hic_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVYTDcTESG QNLcLcEGSN VcGQGNKcIL GSDGEKNQcV TGEGTPKPQS DATA SEQUENCE H 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 V HA 0.000 3.981 4.120 -0.232 0.000 0.244 1 V C 0.000 175.776 176.094 -0.529 0.000 1.182 1 V CA 0.000 62.088 62.300 -0.354 0.000 1.235 1 V CB 0.000 31.536 31.823 -0.479 0.000 1.184 2 V N 2.270 121.884 119.914 -0.501 0.000 2.417 2 V HA 0.237 4.251 4.120 -0.177 0.000 0.291 2 V C -0.307 175.529 176.094 -0.431 0.000 1.024 2 V CA -0.566 61.537 62.300 -0.330 0.000 0.861 2 V CB 0.683 32.428 31.823 -0.130 0.000 0.985 2 V HN -0.009 7.924 8.190 -0.429 0.000 0.436 3 Y N 5.224 125.525 120.300 0.003 0.000 2.618 3 Y HA 0.212 4.764 4.550 0.004 0.000 0.326 3 Y C -0.276 175.626 175.900 0.004 0.000 1.168 3 Y CA -1.334 56.768 58.100 0.003 0.000 1.269 3 Y CB 1.616 40.078 38.460 0.002 0.000 1.388 3 Y HN 0.088 8.495 8.280 0.211 0.000 0.528 4 T N -1.555 113.102 114.554 0.171 0.000 2.926 4 T HA 0.204 4.602 4.350 0.081 0.000 0.289 4 T C -0.591 174.157 174.700 0.079 0.000 1.054 4 T CA -1.753 60.404 62.100 0.095 0.000 1.015 4 T CB 1.849 70.755 68.868 0.063 0.000 1.167 4 T HN 0.106 8.471 8.240 0.208 0.000 0.526 5 D N 0.729 121.159 120.400 0.050 0.000 2.369 5 D HA -0.017 4.822 4.640 0.027 -0.183 0.241 5 D C 0.094 176.408 176.300 0.023 0.000 1.271 5 D CA 0.355 54.374 54.000 0.031 0.000 0.942 5 D CB 0.694 41.507 40.800 0.022 0.000 1.129 5 D HN 0.159 8.556 8.370 0.045 0.000 0.476 6 c N -1.103 117.502 118.600 0.008 0.000 2.463 6 c HA 0.173 4.742 4.570 -0.000 0.000 0.380 6 c C 1.334 175.418 174.090 -0.009 0.000 1.264 6 c CA 0.364 56.691 56.329 -0.003 0.000 2.161 6 c CB 0.667 43.169 42.510 -0.013 0.000 2.515 6 c HN 0.293 8.525 8.230 0.004 0.000 0.565 7 T N 2.389 116.929 114.554 -0.023 0.000 3.037 7 T HA 0.042 4.382 4.350 -0.017 0.000 0.252 7 T C -0.318 174.343 174.700 -0.064 0.000 1.073 7 T CA 0.551 62.628 62.100 -0.038 0.000 1.091 7 T CB 0.773 69.613 68.868 -0.047 0.000 0.935 7 T HN 0.390 8.775 8.240 -0.028 -0.163 0.488 8 E N 0.341 120.499 120.200 -0.071 0.000 2.392 8 E HA 0.233 4.548 4.350 -0.059 0.000 0.269 8 E C -1.804 174.769 176.600 -0.045 0.000 0.924 8 E CA -2.087 54.272 56.400 -0.068 0.000 0.784 8 E CB 2.981 32.621 29.700 -0.099 0.000 1.292 8 E HN -0.903 7.596 8.360 -0.062 -0.176 0.447 9 S N 1.523 117.201 115.700 -0.036 0.000 2.592 9 S HA 0.122 4.760 4.470 -0.025 -0.183 0.271 9 S C 1.343 175.927 174.600 -0.027 0.000 1.326 9 S CA 0.711 58.895 58.200 -0.027 0.000 1.024 9 S CB 0.824 64.012 63.200 -0.022 0.000 0.921 9 S HN 0.270 8.558 8.310 -0.037 0.000 0.527 10 G N 2.740 111.526 108.800 -0.023 0.000 2.147 10 G HA2 -0.368 3.580 3.960 -0.019 0.000 0.244 10 G HA3 -0.368 3.580 3.960 -0.020 0.000 0.244 10 G C -1.561 173.326 174.900 -0.022 0.000 1.005 10 G CA 0.267 45.355 45.100 -0.021 0.000 0.713 10 G HN 0.661 8.830 8.290 -0.022 0.108 0.515 11 Q N -1.352 118.434 119.800 -0.024 0.000 2.266 11 Q HA 0.771 5.282 4.340 -0.020 -0.182 0.261 11 Q C -1.273 174.714 176.000 -0.021 0.000 0.985 11 Q CA -1.430 54.360 55.803 -0.022 0.000 0.873 11 Q CB 4.237 32.960 28.738 -0.025 0.000 1.306 11 Q HN -0.814 7.412 8.270 -0.025 0.029 0.447 12 N N 0.204 118.893 118.700 -0.019 0.000 2.619 12 N HA 0.230 4.950 4.740 -0.034 0.000 0.294 12 N C -0.414 175.082 175.510 -0.024 0.000 1.279 12 N CA -1.498 51.536 53.050 -0.026 0.000 0.867 12 N CB 2.734 41.205 38.487 -0.026 0.000 1.329 12 N HN 0.748 9.017 8.380 -0.014 0.103 0.557 13 L N -4.425 116.769 121.223 -0.047 0.000 3.608 13 L HA -0.285 3.980 4.340 -0.124 0.000 0.422 13 L C -2.032 174.821 176.870 -0.028 0.000 1.260 13 L CA 0.904 55.713 54.840 -0.052 0.000 0.889 13 L CB -2.475 39.589 42.059 0.009 0.000 1.821 13 L HN 0.363 8.554 8.230 -0.064 0.000 0.884 14 c N -8.394 110.171 118.600 -0.058 0.000 3.173 14 c HA 0.535 5.221 4.570 0.041 -0.092 0.310 14 c C -1.330 172.733 174.090 -0.045 0.000 1.306 14 c CA -3.076 53.244 56.329 -0.014 0.000 1.426 14 c CB 3.528 46.041 42.510 0.005 0.000 1.800 14 c HN -0.754 7.426 8.230 -0.082 0.000 0.470 15 L N -0.208 121.012 121.223 -0.004 0.000 2.455 15 L HA 0.093 4.581 4.340 -0.043 -0.173 0.272 15 L C -0.452 176.411 176.870 -0.013 0.000 1.174 15 L CA 0.762 55.596 54.840 -0.010 0.000 0.869 15 L CB -0.291 41.788 42.059 0.033 0.000 1.130 15 L HN 0.387 8.520 8.230 0.038 0.119 0.474 16 c N 4.398 122.985 118.600 -0.022 0.000 3.071 16 c HA 0.220 4.782 4.570 -0.013 0.000 0.408 16 c C -0.306 173.775 174.090 -0.015 0.000 1.708 16 c CA -0.074 56.243 56.329 -0.019 0.000 2.195 16 c CB 2.590 45.084 42.510 -0.027 0.000 2.436 16 c HN 0.440 8.651 8.230 -0.031 0.000 0.572 17 E N 3.558 123.746 120.200 -0.020 0.000 1.861 17 E HA 0.067 4.411 4.350 -0.011 0.000 0.263 17 E C 0.482 177.076 176.600 -0.011 0.000 1.137 17 E CA -0.264 56.127 56.400 -0.015 0.000 0.944 17 E CB -1.056 28.634 29.700 -0.017 0.000 1.092 17 E HN -0.318 8.025 8.360 -0.028 0.000 0.420 18 G N 6.577 115.375 108.800 -0.004 0.000 2.596 18 G HA2 -0.452 3.511 3.960 0.006 0.000 0.295 18 G HA3 -0.452 3.510 3.960 0.003 0.000 0.295 18 G C -0.283 174.622 174.900 0.007 0.000 1.240 18 G CA 0.674 45.776 45.100 0.003 0.000 0.985 18 G HN -0.192 8.067 8.290 -0.003 0.029 0.555 19 S N 4.816 120.524 115.700 0.013 0.000 2.607 19 S HA -0.119 4.374 4.470 0.039 0.000 0.224 19 S C -0.433 174.173 174.600 0.009 0.000 0.969 19 S CA 0.975 59.191 58.200 0.027 0.000 0.927 19 S CB -0.093 63.130 63.200 0.037 0.000 0.772 19 S HN 0.053 8.370 8.310 0.012 0.000 0.533 20 N N 2.720 121.410 118.700 -0.016 0.000 2.444 20 N HA -0.015 4.696 4.740 -0.049 0.000 0.271 20 N C -1.421 174.038 175.510 -0.084 0.000 1.069 20 N CA 0.007 53.030 53.050 -0.046 0.000 0.965 20 N CB 0.894 39.359 38.487 -0.036 0.000 1.092 20 N HN -0.308 7.877 8.380 -0.012 0.188 0.476 21 V N 3.350 123.165 119.914 -0.164 0.000 2.715 21 V HA -0.149 4.001 4.120 -0.200 -0.150 0.299 21 V C 0.712 176.710 176.094 -0.160 0.000 1.054 21 V CA 0.907 63.062 62.300 -0.242 0.000 1.077 21 V CB 0.254 31.757 31.823 -0.534 0.000 0.972 21 V HN 0.419 8.503 8.190 -0.178 0.000 0.484 22 c N 9.109 127.635 118.600 -0.122 0.000 2.551 22 c HA 0.037 4.562 4.570 -0.074 0.000 0.369 22 c C 0.399 174.433 174.090 -0.094 0.000 1.154 22 c CA -0.874 55.403 56.329 -0.086 0.000 1.456 22 c CB -2.524 39.951 42.510 -0.059 0.000 2.037 22 c HN 0.871 8.918 8.230 -0.118 0.111 0.547 23 G N 6.215 114.959 108.800 -0.093 0.000 2.670 23 G HA2 -0.192 3.704 3.960 -0.107 0.000 0.233 23 G HA3 -0.192 3.726 3.960 -0.070 0.000 0.233 23 G C -1.835 173.032 174.900 -0.055 0.000 1.251 23 G CA -0.097 44.953 45.100 -0.082 0.000 0.849 23 G HN -0.105 8.103 8.290 -0.092 0.026 0.588 24 Q N 0.832 120.605 119.800 -0.044 0.000 2.333 24 Q HA -0.555 3.769 4.340 -0.027 0.000 0.299 24 Q C 1.551 177.537 176.000 -0.023 0.000 1.067 24 Q CA 2.601 58.387 55.803 -0.028 0.000 0.943 24 Q CB 0.190 28.917 28.738 -0.018 0.000 1.233 24 Q HN 0.130 8.371 8.270 -0.048 0.000 0.401 25 G N 3.171 111.959 108.800 -0.018 0.000 2.184 25 G HA2 -0.544 3.408 3.960 -0.013 0.000 0.264 25 G HA3 -0.544 3.407 3.960 -0.015 0.000 0.264 25 G C -1.212 173.676 174.900 -0.018 0.000 0.975 25 G CA 0.311 45.402 45.100 -0.016 0.000 0.642 25 G HN 0.707 8.987 8.290 -0.017 0.000 0.536 26 N N 0.164 118.849 118.700 -0.023 0.000 2.292 26 N HA 0.728 5.563 4.740 -0.021 -0.108 0.303 26 N C -1.772 173.723 175.510 -0.026 0.000 1.140 26 N CA -1.111 51.924 53.050 -0.025 0.000 0.788 26 N CB 3.996 42.465 38.487 -0.030 0.000 1.361 26 N HN -0.457 7.826 8.380 -0.027 0.081 0.489 27 K N -3.141 117.245 120.400 -0.024 0.000 2.482 27 K HA 0.524 4.967 4.320 -0.026 -0.139 0.257 27 K C -1.965 174.621 176.600 -0.023 0.000 0.969 27 K CA -2.682 53.591 56.287 -0.024 0.000 0.842 27 K CB 2.435 34.924 32.500 -0.020 0.000 1.359 27 K HN 0.841 9.077 8.250 -0.022 0.000 0.441 28 c N 1.682 120.268 118.600 -0.024 0.000 2.295 28 c HA 0.557 5.285 4.570 -0.022 -0.172 0.331 28 c C -1.223 172.855 174.090 -0.020 0.000 1.280 28 c CA -1.883 54.433 56.329 -0.022 0.000 1.746 28 c CB -0.193 42.303 42.510 -0.023 0.000 2.328 28 c HN 0.722 8.830 8.230 -0.024 0.108 0.521 29 I N 9.633 130.193 120.570 -0.017 0.000 2.301 29 I HA 0.091 4.251 4.170 -0.017 0.000 0.292 29 I C -1.169 174.939 176.117 -0.014 0.000 1.046 29 I CA -1.042 60.248 61.300 -0.015 0.000 1.282 29 I CB 0.259 38.251 38.000 -0.013 0.000 1.409 29 I HN 1.052 9.139 8.210 -0.016 0.114 0.484 30 L N 8.983 130.197 121.223 -0.015 0.000 2.455 30 L HA 0.029 4.363 4.340 -0.011 0.000 0.272 30 L C 0.314 177.178 176.870 -0.010 0.000 1.174 30 L CA 0.392 55.224 54.840 -0.012 0.000 0.869 30 L CB 0.466 42.517 42.059 -0.015 0.000 1.130 30 L HN 0.264 8.483 8.230 -0.017 0.000 0.474 31 G N 2.486 111.281 108.800 -0.008 0.000 2.562 31 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.233 31 G HA3 -0.217 3.865 3.960 -0.005 -0.125 0.233 31 G C -0.528 174.369 174.900 -0.006 0.000 1.266 31 G CA 0.274 45.370 45.100 -0.006 0.000 0.852 31 G HN -0.025 8.260 8.290 -0.007 0.000 0.581 32 S N 1.477 117.174 115.700 -0.005 0.000 2.668 32 S HA 0.182 4.649 4.470 -0.004 0.000 0.244 32 S C -1.141 173.457 174.600 -0.003 0.000 1.140 32 S CA 0.207 58.405 58.200 -0.005 0.000 1.134 32 S CB -1.163 62.034 63.200 -0.006 0.000 0.954 32 S HN 0.194 8.501 8.310 -0.005 0.000 0.490 33 D N -1.554 118.844 120.400 -0.002 0.000 4.437 33 D HA -0.042 4.597 4.640 -0.001 0.000 0.098 33 D C 0.669 176.968 176.300 -0.002 0.000 0.408 33 D CA 0.845 54.844 54.000 -0.002 0.000 0.581 33 D CB -1.802 38.997 40.800 -0.002 0.000 1.641 33 D HN -0.288 8.080 8.370 -0.003 0.000 0.087 34 G N -2.126 106.674 108.800 -0.001 0.000 2.220 34 G HA2 -0.516 3.444 3.960 -0.001 0.000 0.269 34 G HA3 -0.516 3.443 3.960 -0.001 0.000 0.269 34 G C 0.316 175.215 174.900 -0.002 0.000 0.977 34 G CA 0.344 45.443 45.100 -0.001 0.000 0.634 34 G HN 0.191 8.480 8.290 -0.001 0.000 0.539 35 E N 1.212 121.411 120.200 -0.003 0.000 2.422 35 E HA -0.026 4.322 4.350 -0.003 0.000 0.260 35 E C 0.025 176.623 176.600 -0.003 0.000 1.108 35 E CA 0.232 56.630 56.400 -0.003 0.000 0.943 35 E CB 0.798 30.495 29.700 -0.004 0.000 0.961 35 E HN -0.342 8.113 8.360 -0.003 -0.097 0.443 36 K N 1.430 121.828 120.400 -0.004 0.000 2.132 36 K HA 0.156 4.474 4.320 -0.003 0.000 0.241 36 K C -0.744 175.853 176.600 -0.006 0.000 1.000 36 K CA -0.660 55.624 56.287 -0.004 0.000 0.911 36 K CB 0.869 33.367 32.500 -0.003 0.000 1.093 36 K HN 0.243 8.490 8.250 -0.004 0.000 0.460 37 N N 0.270 118.966 118.700 -0.006 0.000 2.411 37 N HA -0.189 4.697 4.740 -0.009 -0.151 0.265 37 N C -0.528 174.975 175.510 -0.010 0.000 1.266 37 N CA 1.200 54.245 53.050 -0.008 0.000 0.889 37 N CB 0.058 38.540 38.487 -0.007 0.000 1.069 37 N HN 0.072 8.450 8.380 -0.004 0.000 0.476 38 Q N 3.281 123.074 119.800 -0.012 0.000 2.320 38 Q HA 0.339 4.671 4.340 -0.013 0.000 0.268 38 Q C -1.519 174.471 176.000 -0.016 0.000 1.023 38 Q CA -1.917 53.878 55.803 -0.013 0.000 0.744 38 Q CB 2.268 31.000 28.738 -0.011 0.000 1.246 38 Q HN 0.184 8.447 8.270 -0.012 0.000 0.462 39 c N 7.415 126.003 118.600 -0.019 0.000 2.303 39 c HA 0.563 5.306 4.570 -0.023 -0.188 0.341 39 c C -0.611 173.467 174.090 -0.021 0.000 1.244 39 c CA -1.418 54.897 56.329 -0.023 0.000 1.765 39 c CB -0.864 41.628 42.510 -0.030 0.000 2.379 39 c HN 0.730 8.948 8.230 -0.019 0.000 0.530 40 V N 5.425 125.327 119.914 -0.019 0.000 2.914 40 V HA 0.625 4.735 4.120 -0.017 0.000 0.314 40 V C -1.866 174.217 176.094 -0.017 0.000 1.084 40 V CA -3.160 59.130 62.300 -0.017 0.000 0.963 40 V CB 3.188 35.003 31.823 -0.014 0.000 1.025 40 V HN 1.063 9.241 8.190 -0.020 0.000 0.432 41 T N 2.341 116.885 114.554 -0.016 0.000 2.855 41 T HA -0.147 4.462 4.350 -0.017 -0.270 0.314 41 T C 0.193 174.885 174.700 -0.013 0.000 1.077 41 T CA 1.269 63.359 62.100 -0.015 0.000 1.095 41 T CB 0.455 69.315 68.868 -0.014 0.000 0.987 41 T HN 0.096 8.328 8.240 -0.015 0.000 0.546 42 G N 5.500 114.293 108.800 -0.013 0.000 1.876 42 G HA2 -0.122 3.832 3.960 -0.010 0.000 0.059 42 G HA3 -0.122 3.831 3.960 -0.011 0.000 0.059 42 G C -2.709 172.184 174.900 -0.011 0.000 0.755 42 G CA 0.702 45.796 45.100 -0.011 0.000 1.092 42 G HN 0.727 9.009 8.290 -0.014 0.000 0.322 43 E N -0.409 119.784 120.200 -0.011 0.000 2.409 43 E HA 0.227 4.569 4.350 -0.012 0.000 0.280 43 E C -2.411 174.182 176.600 -0.012 0.000 1.079 43 E CA -0.327 56.066 56.400 -0.011 0.000 0.840 43 E CB 3.069 32.764 29.700 -0.008 0.000 1.309 43 E HN -0.073 8.280 8.360 -0.012 0.000 0.447 44 G N -1.667 107.125 108.800 -0.012 0.000 2.623 44 G HA2 0.268 4.244 3.960 -0.013 0.000 0.290 44 G HA3 0.268 4.254 3.960 -0.015 -0.036 0.290 44 G C -1.036 173.857 174.900 -0.011 0.000 1.437 44 G CA -0.262 44.831 45.100 -0.013 0.000 0.798 44 G HN -0.156 8.128 8.290 -0.011 0.000 0.488 45 T N 2.813 117.361 114.554 -0.011 0.000 2.907 45 T HA 0.278 4.625 4.350 -0.005 0.000 0.298 45 T C -1.440 173.256 174.700 -0.006 0.000 1.017 45 T CA -0.489 61.606 62.100 -0.008 0.000 1.118 45 T CB 0.583 69.445 68.868 -0.011 0.000 0.948 45 T HN -0.137 8.094 8.240 -0.014 0.000 0.531 46 P HA 0.136 4.731 4.420 0.006 -0.171 0.281 46 P C -0.496 176.811 177.300 0.012 0.000 1.252 46 P CA -1.260 61.845 63.100 0.008 0.000 0.778 46 P CB 0.754 32.462 31.700 0.014 0.000 0.895 47 K N 5.634 126.043 120.400 0.015 0.000 2.430 47 K HA 0.021 4.345 4.320 0.006 0.000 0.280 47 K C -1.120 175.500 176.600 0.034 0.000 1.063 47 K CA -1.096 55.203 56.287 0.020 0.000 1.071 47 K CB 0.018 32.534 32.500 0.026 0.000 0.899 47 K HN -0.309 7.950 8.250 0.014 0.000 0.473 48 P HA 0.058 4.500 4.420 0.038 0.000 0.276 48 P C -1.137 176.193 177.300 0.051 0.000 1.252 48 P CA -0.736 62.391 63.100 0.045 0.000 0.802 48 P CB 0.799 32.531 31.700 0.053 0.000 1.035 49 Q N 1.457 121.282 119.800 0.042 0.000 2.369 49 Q HA 0.017 4.380 4.340 0.038 0.000 0.247 49 Q C -0.409 175.613 176.000 0.037 0.000 1.083 49 Q CA -0.441 55.383 55.803 0.036 0.000 0.905 49 Q CB -1.741 27.011 28.738 0.024 0.000 1.305 49 Q HN 0.309 8.601 8.270 0.036 0.000 0.465 50 S N 0.951 116.679 115.700 0.046 0.000 3.339 50 S HA -0.317 4.192 4.470 0.065 0.000 0.856 50 S C -0.810 173.850 174.600 0.101 0.000 1.139 50 S CA 0.990 59.224 58.200 0.058 0.000 1.044 50 S CB -0.042 63.175 63.200 0.027 0.000 0.721 50 S HN 0.245 8.585 8.310 0.050 0.000 0.267 51 H N 0.000 119.075 119.070 0.008 0.000 0.000 51 H HA 0.000 4.560 4.556 0.007 0.000 0.000 51 H CA 0.000 56.052 56.048 0.007 0.000 0.000 51 H CB 0.000 29.766 29.762 0.007 0.000 0.000 51 H HN 0.000 8.375 8.280 0.158 0.000 0.000