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_A 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 0.000 175.497 175.510 -0.022 0.000 1.280 2 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 2 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 3 Q N 0.621 120.401 119.800 -0.034 0.000 2.211 3 Q HA 0.394 4.735 4.340 0.001 0.000 0.231 3 Q C 1.207 177.148 176.000 -0.098 0.000 0.865 3 Q CA 0.379 56.137 55.803 -0.076 0.000 0.997 3 Q CB 0.449 29.129 28.738 -0.098 0.000 1.101 3 Q HN 0.504 nan 8.270 nan 0.000 0.468 4 G N 0.558 109.337 108.800 -0.035 0.000 2.744 4 G HA2 -0.156 3.805 3.960 0.001 0.000 0.211 4 G HA3 -0.156 3.805 3.960 0.001 0.000 0.211 4 G C 1.405 176.311 174.900 0.010 0.000 1.143 4 G CA 0.188 45.296 45.100 0.014 0.000 0.788 4 G HN 0.102 nan 8.290 nan 0.000 0.534 5 K N 0.053 120.428 120.400 -0.041 0.000 2.444 5 K HA 0.244 4.564 4.320 0.001 0.000 0.193 5 K C 1.837 178.374 176.600 -0.106 0.000 1.024 5 K CA -0.402 55.866 56.287 -0.032 0.000 1.077 5 K CB -0.109 32.376 32.500 -0.025 0.000 0.833 5 K HN 0.249 nan 8.250 nan 0.000 0.517 6 I N -0.289 120.117 120.570 -0.274 0.000 2.335 6 I HA -0.201 3.970 4.170 0.001 0.000 0.251 6 I C 0.668 176.525 176.117 -0.434 0.000 1.129 6 I CA 1.355 62.382 61.300 -0.455 0.000 1.402 6 I CB -0.173 37.389 38.000 -0.732 0.000 1.069 6 I HN 0.241 nan 8.210 nan 0.000 0.424 7 W N 0.249 121.552 121.300 0.004 0.000 3.292 7 W HA 0.092 4.752 4.660 0.001 0.000 0.263 7 W C 2.177 178.698 176.519 0.003 0.000 1.318 7 W CA 0.586 57.933 57.345 0.004 0.000 1.663 7 W CB -0.738 28.725 29.460 0.004 0.000 1.114 7 W HN 0.217 nan 8.180 nan 0.000 0.706 8 T N -3.468 111.164 114.554 0.130 0.000 3.067 8 T HA -0.061 4.290 4.350 0.001 0.000 0.257 8 T C 1.504 176.237 174.700 0.055 0.000 1.105 8 T CA 1.142 63.292 62.100 0.085 0.000 1.104 8 T CB -0.511 68.384 68.868 0.046 0.000 0.925 8 T HN 0.103 nan 8.240 nan 0.000 0.498 9 V N -1.773 118.158 119.914 0.028 0.000 3.359 9 V HA 0.499 4.619 4.120 0.001 0.000 0.245 9 V C 0.537 176.648 176.094 0.029 0.000 1.247 9 V CA -0.468 61.839 62.300 0.013 0.000 1.145 9 V CB 0.003 31.813 31.823 -0.022 0.000 0.906 9 V HN 0.238 nan 8.190 nan 0.000 0.464 10 V N 3.235 123.171 119.914 0.038 0.000 2.427 10 V HA 0.452 4.573 4.120 0.001 0.000 0.286 10 V C -0.105 176.154 176.094 0.274 0.000 1.034 10 V CA -0.388 61.973 62.300 0.103 0.000 0.893 10 V CB 1.092 32.917 31.823 0.003 0.000 0.982 10 V HN 0.536 nan 8.190 nan 0.000 0.452 11 N N 7.092 125.916 118.700 0.208 0.000 2.420 11 N HA 0.216 4.957 4.740 0.001 0.000 0.262 11 N C -1.634 174.002 175.510 0.211 0.000 1.144 11 N CA -1.891 51.268 53.050 0.183 0.000 0.952 11 N CB 1.625 40.171 38.487 0.098 0.000 1.081 11 N HN 0.256 nan 8.380 nan 0.000 0.480 12 P HA -0.040 nan 4.420 nan 0.000 0.220 12 P C 0.778 178.006 177.300 -0.119 0.000 1.148 12 P CA 0.841 63.839 63.100 -0.170 0.000 0.803 12 P CB 0.075 31.476 31.700 -0.500 0.000 0.782 13 A N -0.806 121.985 122.820 -0.048 0.000 1.978 13 A HA -0.171 4.150 4.320 0.001 0.000 0.220 13 A C 2.160 179.742 177.584 -0.004 0.000 1.170 13 A CA 1.568 53.584 52.037 -0.035 0.000 0.636 13 A CB -1.411 17.581 19.000 -0.013 0.000 0.810 13 A HN 0.199 nan 8.150 nan 0.000 0.448 14 I N -2.082 118.510 120.570 0.037 0.000 3.039 14 I HA 0.070 4.241 4.170 0.001 0.000 0.270 14 I C 2.548 178.720 176.117 0.092 0.000 1.150 14 I CA 0.708 62.041 61.300 0.056 0.000 1.448 14 I CB -0.196 37.843 38.000 0.064 0.000 1.197 14 I HN 0.328 nan 8.210 nan 0.000 0.450 15 G N 1.261 110.164 108.800 0.170 0.000 2.402 15 G HA2 -0.174 3.787 3.960 0.001 0.000 0.216 15 G HA3 -0.174 3.787 3.960 0.001 0.000 0.216 15 G C 1.649 176.690 174.900 0.235 0.000 1.162 15 G CA 0.689 45.968 45.100 0.299 0.000 0.777 15 G HN 0.237 nan 8.290 nan 0.000 0.539 16 I N 1.497 122.107 120.570 0.067 0.000 2.202 16 I HA -0.070 4.100 4.170 0.001 0.000 0.242 16 I C -0.160 175.974 176.117 0.029 0.000 1.091 16 I CA 0.865 62.167 61.300 0.003 0.000 1.368 16 I CB -0.658 37.247 38.000 -0.159 0.000 1.058 16 I HN 0.140 nan 8.210 nan 0.000 0.410 17 P HA -0.182 nan 4.420 nan 0.000 0.216 17 P C 1.412 178.736 177.300 0.040 0.000 1.150 17 P CA 1.830 64.941 63.100 0.019 0.000 0.837 17 P CB -0.072 31.635 31.700 0.011 0.000 0.786 18 A N -0.664 122.190 122.820 0.058 0.000 1.930 18 A HA -0.163 4.157 4.320 0.001 0.000 0.217 18 A C 2.132 179.757 177.584 0.068 0.000 1.175 18 A CA 1.373 53.447 52.037 0.062 0.000 0.627 18 A CB -1.612 17.430 19.000 0.071 0.000 0.815 18 A HN 0.155 nan 8.150 nan 0.000 0.443 19 L N -0.144 121.134 121.223 0.092 0.000 1.994 19 L HA -0.100 4.241 4.340 0.001 0.000 0.208 19 L C 2.279 179.190 176.870 0.068 0.000 1.071 19 L CA 1.810 56.707 54.840 0.094 0.000 0.745 19 L CB -0.578 41.566 42.059 0.141 0.000 0.892 19 L HN 0.399 nan 8.230 nan 0.000 0.431 20 L N -0.930 120.327 121.223 0.057 0.000 2.093 20 L HA -0.052 4.288 4.340 0.001 0.000 0.208 20 L C 2.512 179.406 176.870 0.040 0.000 1.085 20 L CA 1.069 55.935 54.840 0.044 0.000 0.755 20 L CB -1.337 40.740 42.059 0.030 0.000 0.904 20 L HN 0.449 nan 8.230 nan 0.000 0.435 21 G N -0.917 107.906 108.800 0.038 0.000 2.402 21 G HA2 -0.215 3.745 3.960 0.001 0.000 0.216 21 G HA3 -0.215 3.745 3.960 0.001 0.000 0.216 21 G C 1.755 176.678 174.900 0.039 0.000 1.162 21 G CA 0.883 46.004 45.100 0.034 0.000 0.777 21 G HN 0.301 nan 8.290 nan 0.000 0.539 22 S N -0.135 115.591 115.700 0.043 0.000 2.355 22 S HA -0.094 4.377 4.470 0.001 0.000 0.222 22 S C 2.553 177.181 174.600 0.046 0.000 1.031 22 S CA 1.095 59.320 58.200 0.043 0.000 0.993 22 S CB -0.295 62.931 63.200 0.043 0.000 0.859 22 S HN 0.169 nan 8.310 nan 0.000 0.453 23 V N 1.881 121.825 119.914 0.049 0.000 2.287 23 V HA -0.224 3.897 4.120 0.001 0.000 0.248 23 V C 2.522 178.651 176.094 0.058 0.000 1.053 23 V CA 2.250 64.582 62.300 0.052 0.000 1.027 23 V CB -1.400 30.454 31.823 0.053 0.000 0.646 23 V HN 0.525 nan 8.190 nan 0.000 0.447 24 T N -0.277 114.308 114.554 0.053 0.000 2.746 24 T HA -0.166 4.185 4.350 0.001 0.000 0.267 24 T C 1.929 176.664 174.700 0.058 0.000 1.039 24 T CA 1.599 63.731 62.100 0.054 0.000 1.142 24 T CB -0.268 68.624 68.868 0.041 0.000 0.866 24 T HN 0.281 nan 8.240 nan 0.000 0.444 25 V N 1.185 121.130 119.914 0.051 0.000 2.343 25 V HA -0.132 3.989 4.120 0.001 0.000 0.247 25 V C 2.352 178.484 176.094 0.064 0.000 1.051 25 V CA 1.378 63.709 62.300 0.052 0.000 1.036 25 V CB -0.581 31.267 31.823 0.041 0.000 0.654 25 V HN 0.474 nan 8.190 nan 0.000 0.451 26 I N 0.355 120.963 120.570 0.063 0.000 2.142 26 I HA -0.259 3.912 4.170 0.001 0.000 0.240 26 I C 2.712 178.888 176.117 0.099 0.000 1.078 26 I CA 1.580 62.920 61.300 0.068 0.000 1.343 26 I CB -0.694 37.339 38.000 0.055 0.000 1.046 26 I HN 0.280 nan 8.210 nan 0.000 0.405 27 A N 1.072 123.963 122.820 0.118 0.000 1.903 27 A HA -0.247 4.074 4.320 0.001 0.000 0.219 27 A C 2.309 180.065 177.584 0.287 0.000 1.191 27 A CA 1.963 54.120 52.037 0.199 0.000 0.638 27 A CB -1.055 18.056 19.000 0.185 0.000 0.823 27 A HN 0.433 nan 8.150 nan 0.000 0.451 28 I N -0.506 120.166 120.570 0.171 0.000 2.179 28 I HA -0.277 3.893 4.170 0.001 0.000 0.242 28 I C 2.423 178.640 176.117 0.166 0.000 1.088 28 I CA 1.269 62.656 61.300 0.146 0.000 1.357 28 I CB -0.384 37.664 38.000 0.079 0.000 1.051 28 I HN 0.311 nan 8.210 nan 0.000 0.409 29 L N -0.164 121.133 121.223 0.124 0.000 2.042 29 L HA -0.217 4.123 4.340 0.001 0.000 0.210 29 L C 2.592 179.531 176.870 0.115 0.000 1.076 29 L CA 1.107 56.007 54.840 0.101 0.000 0.749 29 L CB -0.648 41.453 42.059 0.070 0.000 0.893 29 L HN 0.100 nan 8.230 nan 0.000 0.432 30 V N -0.800 119.189 119.914 0.125 0.000 2.358 30 V HA -0.300 3.821 4.120 0.001 0.000 0.246 30 V C 2.343 178.502 176.094 0.108 0.000 1.047 30 V CA 1.828 64.176 62.300 0.081 0.000 1.035 30 V CB -0.662 31.180 31.823 0.033 0.000 0.658 30 V HN 0.425 nan 8.190 nan 0.000 0.452 31 H N -0.433 118.720 119.070 0.137 0.000 2.319 31 H HA -0.133 4.424 4.556 0.001 0.000 0.299 31 H C 2.156 177.579 175.328 0.159 0.000 1.092 31 H CA 2.009 58.194 56.048 0.229 0.000 1.302 31 H CB -0.224 29.700 29.762 0.269 0.000 1.373 31 H HN 0.268 nan 8.280 nan 0.000 0.497 32 L N -0.452 120.907 121.223 0.226 0.000 2.093 32 L HA -0.133 4.207 4.340 0.001 0.000 0.208 32 L C 2.686 179.596 176.870 0.065 0.000 1.085 32 L CA 0.752 55.649 54.840 0.095 0.000 0.755 32 L CB -0.408 41.700 42.059 0.082 0.000 0.904 32 L HN 0.347 nan 8.230 nan 0.000 0.435 33 A N 0.549 123.430 122.820 0.101 0.000 1.858 33 A HA -0.198 4.122 4.320 0.001 0.000 0.216 33 A C 2.200 179.868 177.584 0.139 0.000 1.190 33 A CA 1.670 53.790 52.037 0.137 0.000 0.617 33 A CB -0.722 18.327 19.000 0.082 0.000 0.827 33 A HN 0.327 nan 8.150 nan 0.000 0.443 34 I N -0.728 119.889 120.570 0.079 0.000 2.208 34 I HA -0.247 3.924 4.170 0.001 0.000 0.245 34 I C 2.436 178.517 176.117 -0.060 0.000 1.097 34 I CA 1.367 62.683 61.300 0.027 0.000 1.363 34 I CB -0.304 37.717 38.000 0.035 0.000 1.051 34 I HN 0.411 nan 8.210 nan 0.000 0.413 35 L N 0.060 121.229 121.223 -0.090 0.000 2.131 35 L HA -0.181 4.159 4.340 0.001 0.000 0.210 35 L C 2.373 179.039 176.870 -0.340 0.000 1.092 35 L CA 1.829 56.389 54.840 -0.467 0.000 0.759 35 L CB -0.358 41.239 42.059 -0.771 0.000 0.903 35 L HN 0.058 nan 8.230 nan 0.000 0.435 36 S N -1.827 113.748 115.700 -0.208 0.000 2.470 36 S HA 0.042 4.512 4.470 0.001 0.000 0.225 36 S C 1.174 175.528 174.600 -0.411 0.000 1.006 36 S CA 0.387 58.422 58.200 -0.275 0.000 0.934 36 S CB -0.278 62.778 63.200 -0.240 0.000 0.778 36 S HN 0.581 nan 8.310 nan 0.000 0.517 37 H N 1.034 120.019 119.070 -0.142 0.000 2.581 37 H HA 0.256 4.811 4.556 -0.000 0.000 0.275 37 H C 0.338 175.577 175.328 -0.149 0.000 1.126 37 H CA 0.242 56.224 56.048 -0.110 0.000 1.097 37 H CB 0.424 30.145 29.762 -0.068 0.000 1.626 37 H HN 0.399 nan 8.280 nan 0.000 0.565 38 T N -2.277 112.160 114.554 -0.196 0.000 2.896 38 T HA 0.198 4.548 4.350 0.001 0.000 0.297 38 T C 1.332 175.861 174.700 -0.285 0.000 1.108 38 T CA -0.399 61.516 62.100 -0.309 0.000 1.004 38 T CB 2.271 70.649 68.868 -0.816 0.000 1.159 38 T HN 0.056 nan 8.240 nan 0.000 0.499 39 T N -1.854 112.607 114.554 -0.155 0.000 3.054 39 T HA 0.040 4.390 4.350 0.001 0.000 0.259 39 T C 1.705 176.401 174.700 -0.006 0.000 1.092 39 T CA 0.300 62.366 62.100 -0.057 0.000 1.121 39 T CB -0.376 68.516 68.868 0.041 0.000 0.912 39 T HN 0.841 nan 8.240 nan 0.000 0.489 40 W N -0.182 121.139 121.300 0.035 0.000 2.523 40 W HA 0.193 4.852 4.660 -0.001 0.000 0.278 40 W C 1.608 178.185 176.519 0.096 0.000 1.236 40 W CA -0.432 56.940 57.345 0.046 0.000 1.306 40 W CB -1.029 28.437 29.460 0.009 0.000 1.101 40 W HN 0.067 nan 8.180 nan 0.000 0.577 41 F N 3.666 123.307 119.950 -0.515 0.000 2.084 41 F HA 0.039 4.566 4.527 -0.000 0.000 0.296 41 F C -0.561 174.954 175.800 -0.475 0.000 1.111 41 F CA 0.138 57.843 58.000 -0.492 0.000 1.224 41 F CB -2.065 36.422 39.000 -0.856 0.000 0.991 41 F HN -0.273 nan 8.300 nan 0.000 0.471 42 P HA -0.187 nan 4.420 nan 0.000 0.216 42 P C 1.613 178.928 177.300 0.025 0.000 1.153 42 P CA 2.654 65.614 63.100 -0.234 0.000 0.858 42 P CB -0.361 31.242 31.700 -0.161 0.000 0.789 43 A N -1.621 121.256 122.820 0.095 0.000 1.969 43 A HA -0.229 4.092 4.320 0.001 0.000 0.218 43 A C 2.257 180.002 177.584 0.268 0.000 1.169 43 A CA 1.299 53.439 52.037 0.171 0.000 0.635 43 A CB -1.850 17.256 19.000 0.177 0.000 0.810 43 A HN 0.143 nan 8.150 nan 0.000 0.445 44 Y N -0.500 119.908 120.300 0.180 0.000 2.128 44 Y HA -0.234 4.317 4.550 0.001 0.000 0.284 44 Y C 2.022 178.134 175.900 0.353 0.000 1.154 44 Y CA 1.578 59.818 58.100 0.233 0.000 1.149 44 Y CB -0.484 38.120 38.460 0.241 0.000 0.976 44 Y HN 0.470 nan 8.280 nan 0.000 0.505 45 W N 0.375 121.696 121.300 0.034 0.000 2.418 45 W HA -0.102 4.560 4.660 0.004 0.000 0.292 45 W C 2.571 179.055 176.519 -0.059 0.000 1.213 45 W CA 1.318 58.595 57.345 -0.114 0.000 1.283 45 W CB -1.428 28.002 29.460 -0.051 0.000 1.119 45 W HN 0.220 nan 8.180 nan 0.000 0.542 46 Q N 0.466 120.417 119.800 0.251 0.000 2.135 46 Q HA 0.041 4.381 4.340 0.001 0.000 0.204 46 Q C 1.688 177.751 176.000 0.105 0.000 0.981 46 Q CA 2.161 58.052 55.803 0.147 0.000 0.856 46 Q CB -0.649 28.162 28.738 0.122 0.000 0.902 46 Q HN 0.199 nan 8.270 nan 0.000 0.425 47 G N -1.638 107.234 108.800 0.120 0.000 2.578 47 G HA2 -0.166 3.795 3.960 0.001 0.000 0.275 47 G HA3 -0.166 3.795 3.960 0.001 0.000 0.275 47 G C 0.975 175.923 174.900 0.081 0.000 1.271 47 G CA 0.623 45.781 45.100 0.096 0.000 0.941 47 G HN 1.411 nan 8.290 nan 0.000 0.564 48 G N -2.648 106.190 108.800 0.062 0.000 2.257 48 G HA2 0.001 3.961 3.960 0.001 0.000 0.267 48 G HA3 0.001 3.961 3.960 0.001 0.000 0.267 48 G C 1.363 176.294 174.900 0.051 0.000 0.984 48 G CA 1.697 46.827 45.100 0.050 0.000 0.626 48 G HN 2.306 nan 8.290 nan 0.000 0.540 49 V N 2.221 122.174 119.914 0.064 0.000 2.229 49 V HA 0.398 4.518 4.120 0.001 0.000 0.245 49 V C 1.504 177.628 176.094 0.051 0.000 1.243 49 V CA 0.814 63.150 62.300 0.059 0.000 1.176 49 V CB -0.095 31.771 31.823 0.072 0.000 1.323 49 V HN 0.419 nan 8.190 nan 0.000 0.499 50 K N 3.896 124.320 120.400 0.040 0.000 2.019 50 K HA 0.263 4.583 4.320 0.001 0.000 0.209 50 K C 0.183 176.800 176.600 0.029 0.000 1.032 50 K CA 0.473 56.780 56.287 0.034 0.000 0.947 50 K CB 0.264 32.781 32.500 0.029 0.000 0.757 50 K HN 0.455 nan 8.250 nan 0.000 0.444 51 K N -0.796 119.619 120.400 0.025 0.000 2.609 51 K HA 0.364 4.685 4.320 0.001 0.000 0.261 51 K C -1.740 174.871 176.600 0.018 0.000 0.945 51 K CA -0.191 56.108 56.287 0.020 0.000 0.898 51 K CB 2.037 34.548 32.500 0.018 0.000 1.349 51 K HN 0.299 nan 8.250 nan 0.000 0.420 52 A N 1.509 124.339 122.820 0.016 0.000 3.613 52 A HA 1.022 5.343 4.320 0.001 0.000 0.276 52 A C -1.640 175.951 177.584 0.012 0.000 1.115 52 A CA 0.057 52.102 52.037 0.014 0.000 0.652 52 A CB 1.343 20.351 19.000 0.014 0.000 1.498 52 A HN 0.912 nan 8.150 nan 0.000 0.710 53 A N 0.000 122.826 122.820 0.010 0.000 2.254 53 A HA 0.000 4.320 4.320 0.001 0.000 0.244 53 A CA 0.000 52.042 52.037 0.009 0.000 0.836 53 A CB 0.000 19.005 19.000 0.008 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486