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 2kcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSKLPPGWEK RMSRSSGRVY YFNHITNASQ WERPSG 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 3.939 3.960 -0.035 0.000 0.244 1 G C 0.000 174.875 174.900 -0.042 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 2 S N 3.302 118.962 115.700 -0.067 0.000 2.150 2 S HA 0.188 4.625 4.470 -0.056 0.000 0.171 2 S C 0.117 174.651 174.600 -0.110 0.000 1.620 2 S CA -0.969 57.186 58.200 -0.076 0.000 1.190 2 S CB -0.293 62.863 63.200 -0.074 0.000 1.102 2 S HN 0.245 8.507 8.310 -0.081 0.000 0.464 3 K N 1.797 122.144 120.400 -0.089 0.000 3.517 3 K HA -0.439 3.844 4.320 -0.062 0.000 0.320 3 K C -0.749 175.774 176.600 -0.128 0.000 0.769 3 K CA 2.226 58.460 56.287 -0.089 0.000 1.397 3 K CB -0.836 31.618 32.500 -0.077 0.000 1.376 3 K HN 0.347 8.557 8.250 -0.066 0.000 0.456 4 L N 0.308 121.393 121.223 -0.231 0.000 2.456 4 L HA 0.116 4.267 4.340 -0.314 0.000 0.272 4 L C -1.548 175.184 176.870 -0.231 0.000 1.189 4 L CA -1.306 53.304 54.840 -0.383 0.000 0.846 4 L CB -0.348 41.237 42.059 -0.790 0.000 1.111 4 L HN -0.232 7.740 8.230 -0.236 0.116 0.475 5 P HA 0.231 4.665 4.420 0.022 0.000 0.277 5 P C -2.108 175.257 177.300 0.109 0.000 1.271 5 P CA -2.454 60.688 63.100 0.070 0.000 0.795 5 P CB -1.137 30.677 31.700 0.189 0.000 1.101 6 P HA -0.097 4.434 4.420 0.185 0.000 0.273 6 P C -0.235 177.238 177.300 0.288 0.000 1.250 6 P CA -0.147 63.068 63.100 0.191 0.000 0.793 6 P CB 0.569 32.335 31.700 0.109 0.000 1.011 7 G N -3.761 105.166 108.800 0.212 0.000 2.141 7 G HA2 -0.231 3.642 3.960 -0.145 0.000 0.164 7 G HA3 -0.231 3.489 3.960 -0.400 0.000 0.164 7 G C -2.272 172.339 174.900 -0.481 0.000 1.009 7 G CA -0.100 44.870 45.100 -0.216 0.000 0.677 7 G HN 0.168 8.599 8.290 0.236 0.000 0.508 8 W N -2.395 118.833 121.300 -0.120 0.000 2.882 8 W HA 0.721 5.462 4.660 -0.124 -0.156 0.345 8 W C -1.285 175.255 176.519 0.036 0.000 1.125 8 W CA -1.523 55.785 57.345 -0.061 0.000 1.167 8 W CB 3.184 32.624 29.460 -0.033 0.000 1.431 8 W HN -0.566 7.836 8.180 0.370 0.000 0.543 9 E N -0.490 119.876 120.200 0.277 0.000 2.299 9 E HA 0.333 4.740 4.350 0.096 0.000 0.260 9 E C -0.425 176.202 176.600 0.045 0.000 0.944 9 E CA -2.619 53.874 56.400 0.157 0.000 0.815 9 E CB 2.260 32.086 29.700 0.210 0.000 1.252 9 E HN 0.701 9.133 8.360 0.307 0.112 0.418 10 K N 1.055 121.421 120.400 -0.056 0.000 2.459 10 K HA 0.214 4.526 4.320 -0.014 0.000 0.218 10 K C -0.409 176.245 176.600 0.090 0.000 1.067 10 K CA -1.969 54.281 56.287 -0.063 0.000 1.045 10 K CB -1.122 31.254 32.500 -0.205 0.000 1.623 10 K HN 0.323 8.559 8.250 -0.023 0.000 0.509 11 R N 1.354 121.928 120.500 0.123 0.000 2.738 11 R HA 0.033 4.421 4.340 0.079 0.000 0.275 11 R C -0.891 175.615 176.300 0.343 0.000 1.121 11 R CA -0.388 55.792 56.100 0.133 0.000 1.207 11 R CB 1.202 31.479 30.300 -0.039 0.000 1.141 11 R HN -0.277 8.073 8.270 0.134 0.000 0.571 12 M N -2.204 117.598 119.600 0.337 0.000 2.528 12 M HA 0.504 5.411 4.480 0.391 -0.192 0.321 12 M C 0.601 177.023 176.300 0.205 0.000 1.153 12 M CA -0.921 54.561 55.300 0.304 0.000 0.951 12 M CB 3.256 35.945 32.600 0.148 0.000 1.705 12 M HN -0.066 8.365 8.290 0.235 0.000 0.451 13 S N 1.350 116.967 115.700 -0.139 0.000 2.207 13 S HA -0.002 3.996 4.470 -0.786 0.000 0.226 13 S C 1.682 176.183 174.600 -0.165 0.000 1.286 13 S CA -0.170 57.739 58.200 -0.485 0.000 1.004 13 S CB 1.046 63.893 63.200 -0.589 0.000 0.907 13 S HN -0.003 8.290 8.310 -0.029 0.000 0.443 14 R N -0.595 119.825 120.500 -0.134 0.000 2.119 14 R HA -0.226 4.080 4.340 -0.056 0.000 0.246 14 R C 0.184 176.464 176.300 -0.032 0.000 1.146 14 R CA 2.608 58.670 56.100 -0.062 0.000 0.962 14 R CB -0.879 29.394 30.300 -0.045 0.000 0.863 14 R HN 0.349 8.512 8.270 -0.177 0.000 0.442 15 S N -5.703 109.982 115.700 -0.025 0.000 6.205 15 S HA 0.123 4.594 4.470 0.003 0.000 0.117 15 S C -0.097 174.508 174.600 0.008 0.000 1.381 15 S CA 0.688 58.887 58.200 -0.003 0.000 1.069 15 S CB -0.065 63.135 63.200 -0.000 0.000 1.846 15 S HN -0.647 7.623 8.310 -0.036 0.019 0.610 16 S N 2.520 118.225 115.700 0.009 0.000 2.440 16 S HA -0.210 4.277 4.470 0.027 0.000 0.240 16 S C 1.821 176.432 174.600 0.018 0.000 1.014 16 S CA 2.411 60.621 58.200 0.016 0.000 0.980 16 S CB -0.104 63.101 63.200 0.008 0.000 0.775 16 S HN 0.157 8.470 8.310 0.004 0.000 0.499 17 G N 3.115 111.917 108.800 0.002 0.000 2.833 17 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.226 17 G HA3 -0.262 3.684 3.960 -0.024 0.000 0.226 17 G C -0.543 174.377 174.900 0.034 0.000 1.228 17 G CA 1.125 46.225 45.100 -0.000 0.000 0.779 17 G HN 0.237 8.464 8.290 -0.010 0.058 0.651 18 R N -4.941 115.614 120.500 0.092 0.000 2.741 18 R HA 0.111 4.533 4.340 0.137 0.000 0.276 18 R C -1.894 174.586 176.300 0.300 0.000 1.028 18 R CA -1.008 55.207 56.100 0.193 0.000 0.865 18 R CB 2.537 33.027 30.300 0.317 0.000 1.268 18 R HN -0.255 8.053 8.270 0.063 0.000 0.475 19 V N 3.702 123.827 119.914 0.353 0.000 2.443 19 V HA 0.097 4.668 4.120 0.446 -0.184 0.326 19 V C -0.981 175.498 176.094 0.642 0.000 1.580 19 V CA -1.515 61.050 62.300 0.443 0.000 1.629 19 V CB -0.396 31.618 31.823 0.318 0.000 1.471 19 V HN 0.379 8.752 8.190 0.304 0.000 0.532 20 Y N 2.487 123.037 120.300 0.417 0.000 2.805 20 Y HA -0.219 4.704 4.550 0.407 -0.128 0.331 20 Y C -0.961 175.225 175.900 0.477 0.000 1.241 20 Y CA -2.548 55.776 58.100 0.374 0.000 1.546 20 Y CB -1.656 36.886 38.460 0.138 0.000 1.248 20 Y HN -0.647 8.121 8.280 0.933 0.071 0.559 21 Y N 3.437 123.822 120.300 0.142 0.000 2.357 21 Y HA 0.063 4.845 4.550 0.182 -0.122 0.340 21 Y C -0.581 175.443 175.900 0.207 0.000 1.260 21 Y CA -1.591 56.633 58.100 0.206 0.000 1.425 21 Y CB 0.343 38.947 38.460 0.240 0.000 1.326 21 Y HN 0.469 8.934 8.280 0.308 0.000 0.580 22 F N 1.122 121.170 119.950 0.164 0.000 2.562 22 F HA 0.489 4.988 4.527 -0.338 -0.174 0.319 22 F C -2.070 173.432 175.800 -0.497 0.000 1.154 22 F CA -1.800 56.044 58.000 -0.260 0.000 0.931 22 F CB 3.628 42.403 39.000 -0.376 0.000 1.198 22 F HN 0.520 9.003 8.300 0.479 0.105 0.444 23 N N 7.790 125.406 118.700 -1.807 0.000 2.503 23 N HA 0.191 4.001 4.740 -1.847 -0.178 0.267 23 N C 0.057 174.704 175.510 -1.438 0.000 1.214 23 N CA 0.498 52.361 53.050 -1.978 0.000 0.959 23 N CB 2.472 39.619 38.487 -2.234 0.000 1.142 23 N HN 0.386 7.638 8.380 -1.880 0.000 0.455 24 H N 1.314 119.946 119.070 -0.729 0.000 2.740 24 H HA 0.361 4.659 4.556 -0.430 0.000 0.265 24 H C 0.614 175.759 175.328 -0.306 0.000 0.978 24 H CA 0.677 56.492 56.048 -0.389 0.000 1.198 24 H CB 1.247 30.943 29.762 -0.109 0.000 1.467 24 H HN 0.692 8.116 8.280 -1.427 0.000 0.511 25 I N 2.476 122.804 120.570 -0.404 0.000 2.296 25 I HA -0.109 4.021 4.170 -0.068 0.000 0.242 25 I C 1.636 177.592 176.117 -0.268 0.000 1.087 25 I CA 2.608 63.770 61.300 -0.229 0.000 1.393 25 I CB 0.534 38.386 38.000 -0.247 0.000 1.093 25 I HN 0.393 8.458 8.210 -0.781 -0.323 0.421 26 T N -4.677 109.630 114.554 -0.411 0.000 3.014 26 T HA 0.063 4.275 4.350 -0.230 0.000 0.250 26 T C 0.269 174.724 174.700 -0.409 0.000 1.060 26 T CA -0.311 61.583 62.100 -0.343 0.000 1.040 26 T CB 1.041 69.719 68.868 -0.317 0.000 0.971 26 T HN 0.017 8.333 8.240 -0.556 -0.410 0.497 27 N N -3.584 114.707 118.700 -0.682 0.000 2.708 27 N HA -0.500 3.380 4.740 -1.820 -0.232 0.251 27 N C -1.122 174.017 175.510 -0.620 0.000 1.123 27 N CA 1.156 53.687 53.050 -0.865 0.000 0.739 27 N CB -1.880 36.442 38.487 -0.274 0.000 1.113 27 N HN -0.029 7.829 8.380 -0.787 0.050 0.561 28 A N -1.615 120.858 122.820 -0.579 0.000 2.280 28 A HA 0.127 4.344 4.320 -0.171 0.000 0.268 28 A C -1.412 175.933 177.584 -0.398 0.000 1.111 28 A CA -0.069 51.763 52.037 -0.342 0.000 0.814 28 A CB 1.410 20.279 19.000 -0.219 0.000 1.093 28 A HN -0.506 7.174 8.150 -0.701 0.049 0.498 29 S N -2.591 113.047 115.700 -0.104 0.000 2.651 29 S HA 0.792 5.435 4.470 0.108 -0.108 0.279 29 S C -1.096 173.502 174.600 -0.004 0.000 1.148 29 S CA -1.210 56.977 58.200 -0.021 0.000 0.837 29 S CB 3.756 66.803 63.200 -0.255 0.000 1.138 29 S HN -0.020 8.261 8.310 -0.049 0.000 0.478 30 Q N -2.123 117.622 119.800 -0.093 0.000 2.907 30 Q HA 0.156 4.041 4.340 -0.759 0.000 0.310 30 Q C -1.510 174.288 176.000 -0.338 0.000 0.861 30 Q CA 0.111 55.681 55.803 -0.388 0.000 0.769 30 Q CB 3.755 32.358 28.738 -0.225 0.000 1.465 30 Q HN 0.427 8.694 8.270 -0.006 0.000 0.449 31 W N -2.450 118.772 121.300 -0.129 0.000 2.993 31 W HA 0.055 4.615 4.660 -0.167 0.000 0.290 31 W C -0.252 176.026 176.519 -0.402 0.000 1.203 31 W CA -0.495 56.728 57.345 -0.204 0.000 1.582 31 W CB 0.551 29.954 29.460 -0.096 0.000 1.033 31 W HN 0.524 8.529 8.180 -0.292 0.000 0.594 32 E N -1.958 118.100 120.200 -0.237 0.000 2.855 32 E HA -0.019 4.219 4.350 -0.186 0.000 0.259 32 E C -1.007 175.261 176.600 -0.554 0.000 1.390 32 E CA -0.040 56.179 56.400 -0.301 0.000 1.069 32 E CB 0.599 30.161 29.700 -0.229 0.000 1.172 32 E HN -0.525 7.696 8.360 -0.231 0.000 0.668 33 R N -3.241 117.085 120.500 -0.290 0.000 2.476 33 R HA 0.474 4.817 4.340 0.005 0.000 0.305 33 R C -2.779 173.476 176.300 -0.075 0.000 0.965 33 R CA -3.703 52.358 56.100 -0.065 0.000 0.867 33 R CB 0.311 30.688 30.300 0.129 0.000 1.176 33 R HN 0.122 8.272 8.270 -0.200 0.000 0.447 34 P HA 0.258 4.694 4.420 -0.172 -0.119 0.276 34 P C -0.766 176.512 177.300 -0.037 0.000 1.244 34 P CA -0.605 62.406 63.100 -0.148 0.000 0.801 34 P CB 1.240 32.770 31.700 -0.285 0.000 1.006 35 S N 0.692 116.373 115.700 -0.032 0.000 2.548 35 S HA 0.003 4.479 4.470 0.010 0.000 0.168 35 S C -0.523 174.077 174.600 -0.001 0.000 1.068 35 S CA 0.619 58.818 58.200 -0.002 0.000 1.129 35 S CB 0.496 63.699 63.200 0.005 0.000 1.435 35 S HN 0.096 8.376 8.310 -0.051 0.000 0.410 36 G N 0.000 108.806 108.800 0.010 0.000 5.446 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 36 G CA 0.000 45.109 45.100 0.015 0.000 0.502 36 G HN 0.000 8.301 8.290 0.018 0.000 0.925