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 2fkw_1_I DATA FIRST_RESID 2 DATA SEQUENCE NQGKIWTVVN PAIGIPALLG SVTVIAILVH LAILSHTTWF PAYWQGGVKK DATA SEQUENCE AA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.499 175.510 -0.018 0.000 1.280 2 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 2 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 3 Q N 0.642 120.427 119.800 -0.026 0.000 2.201 3 Q HA 0.392 4.732 4.340 -0.000 0.000 0.217 3 Q C 1.324 177.273 176.000 -0.085 0.000 0.860 3 Q CA 0.388 56.151 55.803 -0.068 0.000 0.984 3 Q CB 0.287 28.972 28.738 -0.089 0.000 1.095 3 Q HN 0.501 nan 8.270 nan 0.000 0.477 4 G N 0.815 109.600 108.800 -0.024 0.000 2.559 4 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.216 4 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.216 4 G C 1.325 176.235 174.900 0.017 0.000 1.126 4 G CA 0.215 45.331 45.100 0.028 0.000 0.778 4 G HN 0.235 nan 8.290 nan 0.000 0.543 5 K N -0.441 119.934 120.400 -0.042 0.000 2.404 5 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 5 K C 1.796 178.322 176.600 -0.123 0.000 1.023 5 K CA -0.413 55.851 56.287 -0.038 0.000 1.094 5 K CB 0.160 32.644 32.500 -0.026 0.000 0.841 5 K HN 0.232 nan 8.250 nan 0.000 0.523 6 I N 0.059 120.452 120.570 -0.295 0.000 2.423 6 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 6 I C 0.683 176.505 176.117 -0.491 0.000 1.151 6 I CA 1.474 62.481 61.300 -0.489 0.000 1.421 6 I CB -0.023 37.516 38.000 -0.768 0.000 1.079 6 I HN 0.245 nan 8.210 nan 0.000 0.431 7 W N 0.074 121.376 121.300 0.004 0.000 3.292 7 W HA 0.115 4.775 4.660 -0.001 0.000 0.263 7 W C 2.213 178.734 176.519 0.003 0.000 1.318 7 W CA 0.587 57.934 57.345 0.004 0.000 1.663 7 W CB -0.751 28.712 29.460 0.004 0.000 1.114 7 W HN 0.213 nan 8.180 nan 0.000 0.706 8 T N -3.419 111.198 114.554 0.105 0.000 3.081 8 T HA -0.047 4.302 4.350 -0.000 0.000 0.255 8 T C 1.485 176.210 174.700 0.041 0.000 1.113 8 T CA 1.088 63.230 62.100 0.070 0.000 1.082 8 T CB -0.422 68.470 68.868 0.039 0.000 0.939 8 T HN 0.104 nan 8.240 nan 0.000 0.506 9 V N -1.702 118.218 119.914 0.010 0.000 3.359 9 V HA 0.522 4.642 4.120 -0.000 0.000 0.245 9 V C 0.468 176.571 176.094 0.015 0.000 1.247 9 V CA -0.377 61.923 62.300 -0.001 0.000 1.145 9 V CB 0.151 31.954 31.823 -0.034 0.000 0.906 9 V HN 0.227 nan 8.190 nan 0.000 0.464 10 V N 3.310 123.233 119.914 0.015 0.000 2.427 10 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 10 V C -0.055 176.187 176.094 0.248 0.000 1.034 10 V CA -0.347 62.001 62.300 0.081 0.000 0.893 10 V CB 1.136 32.947 31.823 -0.020 0.000 0.982 10 V HN 0.570 nan 8.190 nan 0.000 0.452 11 N N 7.680 126.500 118.700 0.199 0.000 2.399 11 N HA 0.192 4.932 4.740 -0.000 0.000 0.259 11 N C -1.206 174.434 175.510 0.217 0.000 1.160 11 N CA -1.971 51.188 53.050 0.183 0.000 0.946 11 N CB 1.377 39.923 38.487 0.099 0.000 1.156 11 N HN 0.316 nan 8.380 nan 0.000 0.489 12 P HA -0.102 nan 4.420 nan 0.000 0.225 12 P C 0.742 177.974 177.300 -0.114 0.000 1.148 12 P CA 0.707 63.735 63.100 -0.121 0.000 0.779 12 P CB 0.159 31.559 31.700 -0.500 0.000 0.780 13 A N -0.498 122.300 122.820 -0.037 0.000 2.019 13 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 13 A C 2.157 179.739 177.584 -0.003 0.000 1.164 13 A CA 1.288 53.306 52.037 -0.031 0.000 0.644 13 A CB -1.228 17.766 19.000 -0.010 0.000 0.805 13 A HN 0.189 nan 8.150 nan 0.000 0.449 14 I N -1.679 118.913 120.570 0.038 0.000 2.927 14 I HA 0.082 4.252 4.170 -0.000 0.000 0.268 14 I C 2.513 178.684 176.117 0.089 0.000 1.153 14 I CA 0.901 62.235 61.300 0.056 0.000 1.459 14 I CB -0.140 37.899 38.000 0.065 0.000 1.149 14 I HN 0.293 nan 8.210 nan 0.000 0.443 15 G N 0.850 109.748 108.800 0.164 0.000 2.403 15 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 15 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 15 G C 1.675 176.712 174.900 0.228 0.000 1.154 15 G CA 0.440 45.714 45.100 0.290 0.000 0.784 15 G HN 0.237 nan 8.290 nan 0.000 0.538 16 I N 1.256 121.851 120.570 0.042 0.000 2.202 16 I HA -0.070 4.100 4.170 -0.000 0.000 0.242 16 I C -0.233 175.892 176.117 0.013 0.000 1.091 16 I CA 0.836 62.117 61.300 -0.031 0.000 1.368 16 I CB -0.770 37.099 38.000 -0.217 0.000 1.058 16 I HN 0.119 nan 8.210 nan 0.000 0.410 17 P HA -0.156 nan 4.420 nan 0.000 0.215 17 P C 1.504 178.826 177.300 0.037 0.000 1.153 17 P CA 1.714 64.823 63.100 0.016 0.000 0.853 17 P CB -0.005 31.700 31.700 0.009 0.000 0.788 18 A N -0.800 122.054 122.820 0.056 0.000 1.933 18 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 18 A C 2.111 179.736 177.584 0.068 0.000 1.175 18 A CA 1.417 53.490 52.037 0.062 0.000 0.628 18 A CB -1.597 17.447 19.000 0.073 0.000 0.814 18 A HN 0.159 nan 8.150 nan 0.000 0.444 19 L N -0.220 121.057 121.223 0.090 0.000 2.005 19 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 19 L C 2.288 179.198 176.870 0.066 0.000 1.072 19 L CA 1.726 56.622 54.840 0.093 0.000 0.744 19 L CB -0.585 41.556 42.059 0.137 0.000 0.895 19 L HN 0.384 nan 8.230 nan 0.000 0.433 20 L N -0.501 120.754 121.223 0.053 0.000 2.042 20 L HA -0.145 4.194 4.340 -0.000 0.000 0.210 20 L C 2.531 179.424 176.870 0.038 0.000 1.076 20 L CA 1.353 56.217 54.840 0.040 0.000 0.749 20 L CB -1.450 40.624 42.059 0.025 0.000 0.893 20 L HN 0.500 nan 8.230 nan 0.000 0.432 21 G N -1.013 107.809 108.800 0.037 0.000 2.421 21 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 21 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 21 G C 1.737 176.661 174.900 0.039 0.000 1.171 21 G CA 0.918 46.038 45.100 0.034 0.000 0.775 21 G HN 0.342 nan 8.290 nan 0.000 0.543 22 S N -0.086 115.640 115.700 0.043 0.000 2.368 22 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 22 S C 2.497 177.125 174.600 0.047 0.000 1.030 22 S CA 1.070 59.296 58.200 0.044 0.000 0.999 22 S CB -0.247 62.980 63.200 0.045 0.000 0.844 22 S HN 0.167 nan 8.310 nan 0.000 0.459 23 V N 1.833 121.777 119.914 0.049 0.000 2.343 23 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 23 V C 2.510 178.639 176.094 0.058 0.000 1.051 23 V CA 2.091 64.422 62.300 0.052 0.000 1.036 23 V CB -1.270 30.584 31.823 0.052 0.000 0.654 23 V HN 0.518 nan 8.190 nan 0.000 0.451 24 T N -0.236 114.349 114.554 0.052 0.000 2.746 24 T HA -0.172 4.177 4.350 -0.000 0.000 0.267 24 T C 1.949 176.685 174.700 0.059 0.000 1.039 24 T CA 1.626 63.758 62.100 0.054 0.000 1.142 24 T CB -0.256 68.636 68.868 0.040 0.000 0.866 24 T HN 0.274 nan 8.240 nan 0.000 0.444 25 V N 1.305 121.250 119.914 0.052 0.000 2.332 25 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 25 V C 2.382 178.516 176.094 0.066 0.000 1.055 25 V CA 1.459 63.791 62.300 0.053 0.000 1.038 25 V CB -0.575 31.274 31.823 0.044 0.000 0.651 25 V HN 0.485 nan 8.190 nan 0.000 0.450 26 I N 0.205 120.814 120.570 0.065 0.000 2.142 26 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 26 I C 2.707 178.882 176.117 0.098 0.000 1.078 26 I CA 1.547 62.889 61.300 0.069 0.000 1.343 26 I CB -0.668 37.366 38.000 0.057 0.000 1.046 26 I HN 0.306 nan 8.210 nan 0.000 0.405 27 A N 1.076 123.966 122.820 0.116 0.000 1.917 27 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 27 A C 2.290 180.044 177.584 0.283 0.000 1.182 27 A CA 1.848 54.002 52.037 0.194 0.000 0.633 27 A CB -0.965 18.143 19.000 0.182 0.000 0.819 27 A HN 0.425 nan 8.150 nan 0.000 0.448 28 I N -0.598 120.076 120.570 0.174 0.000 2.226 28 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 28 I C 2.396 178.617 176.117 0.173 0.000 1.100 28 I CA 1.128 62.521 61.300 0.155 0.000 1.374 28 I CB -0.317 37.733 38.000 0.084 0.000 1.057 28 I HN 0.306 nan 8.210 nan 0.000 0.413 29 L N -0.216 121.084 121.223 0.129 0.000 2.046 29 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 29 L C 2.567 179.508 176.870 0.118 0.000 1.077 29 L CA 1.036 55.939 54.840 0.106 0.000 0.747 29 L CB -0.594 41.510 42.059 0.075 0.000 0.896 29 L HN 0.081 nan 8.230 nan 0.000 0.432 30 V N -0.764 119.222 119.914 0.120 0.000 2.295 30 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 30 V C 2.343 178.492 176.094 0.091 0.000 1.049 30 V CA 1.898 64.242 62.300 0.074 0.000 1.024 30 V CB -0.721 31.118 31.823 0.027 0.000 0.648 30 V HN 0.424 nan 8.190 nan 0.000 0.447 31 H N -0.272 118.877 119.070 0.131 0.000 2.319 31 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 31 H C 2.155 177.605 175.328 0.204 0.000 1.092 31 H CA 2.055 58.240 56.048 0.228 0.000 1.302 31 H CB -0.264 29.656 29.762 0.264 0.000 1.373 31 H HN 0.280 nan 8.280 nan 0.000 0.497 32 L N -0.488 120.880 121.223 0.241 0.000 2.093 32 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 32 L C 2.749 179.667 176.870 0.080 0.000 1.085 32 L CA 0.790 55.702 54.840 0.120 0.000 0.755 32 L CB -0.514 41.601 42.059 0.093 0.000 0.904 32 L HN 0.343 nan 8.230 nan 0.000 0.435 33 A N 0.687 123.573 122.820 0.110 0.000 1.858 33 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 33 A C 2.210 179.878 177.584 0.141 0.000 1.190 33 A CA 1.685 53.808 52.037 0.144 0.000 0.617 33 A CB -0.733 18.335 19.000 0.113 0.000 0.827 33 A HN 0.326 nan 8.150 nan 0.000 0.443 34 I N -0.798 119.820 120.570 0.079 0.000 2.286 34 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 34 I C 2.376 178.473 176.117 -0.033 0.000 1.115 34 I CA 1.036 62.338 61.300 0.003 0.000 1.392 34 I CB -0.288 37.674 38.000 -0.063 0.000 1.065 34 I HN 0.353 nan 8.210 nan 0.000 0.418 35 L N 0.493 121.738 121.223 0.038 0.000 2.079 35 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 35 L C 2.445 179.150 176.870 -0.274 0.000 1.081 35 L CA 2.003 56.675 54.840 -0.280 0.000 0.752 35 L CB -0.514 41.247 42.059 -0.497 0.000 0.896 35 L HN 0.192 nan 8.230 nan 0.000 0.433 36 S N -2.186 113.390 115.700 -0.207 0.000 2.528 36 S HA 0.058 4.528 4.470 -0.000 0.000 0.219 36 S C 1.149 175.467 174.600 -0.471 0.000 0.985 36 S CA 0.239 58.240 58.200 -0.332 0.000 0.914 36 S CB -0.301 62.672 63.200 -0.378 0.000 0.776 36 S HN 0.538 nan 8.310 nan 0.000 0.526 37 H N 1.460 120.452 119.070 -0.129 0.000 2.767 37 H HA 0.267 4.822 4.556 -0.000 0.000 0.260 37 H C 0.352 175.583 175.328 -0.161 0.000 1.172 37 H CA 0.312 56.293 56.048 -0.112 0.000 1.048 37 H CB 0.537 30.254 29.762 -0.075 0.000 1.697 37 H HN 0.473 nan 8.280 nan 0.000 0.606 38 T N -2.075 112.363 114.554 -0.193 0.000 2.916 38 T HA 0.241 4.591 4.350 -0.000 0.000 0.292 38 T C 1.370 175.906 174.700 -0.273 0.000 1.064 38 T CA -0.311 61.591 62.100 -0.330 0.000 1.011 38 T CB 2.410 70.732 68.868 -0.910 0.000 1.152 38 T HN 0.064 nan 8.240 nan 0.000 0.510 39 T N -2.202 112.251 114.554 -0.169 0.000 3.051 39 T HA 0.035 4.385 4.350 -0.000 0.000 0.255 39 T C 1.695 176.395 174.700 0.001 0.000 1.085 39 T CA 0.169 62.232 62.100 -0.061 0.000 1.109 39 T CB -0.378 68.507 68.868 0.029 0.000 0.921 39 T HN 0.846 nan 8.240 nan 0.000 0.488 40 W N -0.157 121.162 121.300 0.033 0.000 2.476 40 W HA 0.121 4.781 4.660 -0.000 0.000 0.281 40 W C 1.593 178.166 176.519 0.089 0.000 1.230 40 W CA -0.351 57.018 57.345 0.041 0.000 1.287 40 W CB -0.946 28.514 29.460 0.001 0.000 1.108 40 W HN 0.073 nan 8.180 nan 0.000 0.567 41 F N 3.692 123.376 119.950 -0.442 0.000 2.060 41 F HA 0.027 4.554 4.527 0.000 0.000 0.295 41 F C -0.516 175.038 175.800 -0.411 0.000 1.120 41 F CA 0.184 57.915 58.000 -0.449 0.000 1.205 41 F CB -2.121 36.382 39.000 -0.828 0.000 0.986 41 F HN -0.263 nan 8.300 nan 0.000 0.470 42 P HA -0.189 nan 4.420 nan 0.000 0.216 42 P C 1.632 178.963 177.300 0.051 0.000 1.153 42 P CA 2.665 65.638 63.100 -0.212 0.000 0.858 42 P CB -0.377 31.239 31.700 -0.140 0.000 0.789 43 A N -1.550 121.338 122.820 0.114 0.000 1.972 43 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 43 A C 2.276 180.026 177.584 0.276 0.000 1.169 43 A CA 1.470 53.616 52.037 0.182 0.000 0.635 43 A CB -1.886 17.227 19.000 0.188 0.000 0.810 43 A HN 0.160 nan 8.150 nan 0.000 0.446 44 Y N -0.705 119.706 120.300 0.186 0.000 2.145 44 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 44 Y C 2.054 178.157 175.900 0.337 0.000 1.145 44 Y CA 1.567 59.811 58.100 0.240 0.000 1.148 44 Y CB -0.452 38.176 38.460 0.280 0.000 0.981 44 Y HN 0.457 nan 8.280 nan 0.000 0.507 45 W N 0.447 121.766 121.300 0.031 0.000 2.381 45 W HA -0.134 4.526 4.660 -0.001 0.000 0.301 45 W C 2.585 179.057 176.519 -0.079 0.000 1.205 45 W CA 1.456 58.728 57.345 -0.121 0.000 1.285 45 W CB -1.426 27.995 29.460 -0.066 0.000 1.133 45 W HN 0.204 nan 8.180 nan 0.000 0.521 46 Q N 0.316 120.251 119.800 0.225 0.000 2.135 46 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 46 Q C 1.641 177.692 176.000 0.085 0.000 0.981 46 Q CA 2.078 57.958 55.803 0.129 0.000 0.856 46 Q CB -0.701 28.105 28.738 0.114 0.000 0.902 46 Q HN 0.213 nan 8.270 nan 0.000 0.425 47 G N -2.082 106.775 108.800 0.094 0.000 2.575 47 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.267 47 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.267 47 G C 0.947 175.888 174.900 0.068 0.000 1.264 47 G CA 0.595 45.738 45.100 0.071 0.000 0.935 47 G HN 1.370 nan 8.290 nan 0.000 0.568 48 G N -2.742 106.088 108.800 0.051 0.000 2.320 48 G HA2 0.008 3.968 3.960 -0.000 0.000 0.242 48 G HA3 0.008 3.968 3.960 -0.000 0.000 0.242 48 G C 1.412 176.339 174.900 0.045 0.000 1.033 48 G CA 1.641 46.766 45.100 0.043 0.000 0.620 48 G HN 2.339 nan 8.290 nan 0.000 0.517 49 V N 4.155 124.103 119.914 0.057 0.000 2.326 49 V HA 0.455 4.575 4.120 -0.000 0.000 0.249 49 V C 1.863 177.986 176.094 0.048 0.000 1.114 49 V CA 0.765 63.096 62.300 0.052 0.000 1.028 49 V CB 0.575 32.423 31.823 0.043 0.000 1.170 49 V HN 0.585 nan 8.190 nan 0.000 0.494 50 K N 6.367 126.789 120.400 0.038 0.000 1.963 50 K HA -0.109 4.211 4.320 -0.000 0.000 0.216 50 K C 0.905 177.523 176.600 0.030 0.000 1.045 50 K CA 1.770 58.076 56.287 0.033 0.000 0.954 50 K CB -0.033 32.488 32.500 0.034 0.000 0.732 50 K HN 0.630 nan 8.250 nan 0.000 0.442 51 K N -0.928 119.487 120.400 0.026 0.000 2.757 51 K HA 0.261 4.581 4.320 -0.000 0.000 0.201 51 K C 0.389 177.002 176.600 0.022 0.000 1.495 51 K CA 0.373 56.674 56.287 0.022 0.000 1.090 51 K CB 0.368 32.878 32.500 0.018 0.000 1.796 51 K HN 0.246 nan 8.250 nan 0.000 0.523 52 A N 2.065 124.897 122.820 0.020 0.000 2.440 52 A HA 0.568 4.888 4.320 -0.000 0.000 0.251 52 A C -0.046 177.547 177.584 0.014 0.000 1.089 52 A CA 0.317 52.365 52.037 0.017 0.000 0.779 52 A CB 0.278 19.288 19.000 0.017 0.000 1.022 52 A HN 0.376 nan 8.150 nan 0.000 0.492 53 A N 0.000 122.828 122.820 0.013 0.000 2.254 53 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 53 A CA 0.000 52.043 52.037 0.011 0.000 0.836 53 A CB 0.000 19.006 19.000 0.010 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486