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_C 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 0.000 175.501 175.510 -0.015 0.000 1.280 2 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 2 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 3 Q N 0.861 120.647 119.800 -0.023 0.000 2.217 3 Q HA 0.386 4.733 4.340 0.012 0.000 0.226 3 Q C 1.319 177.272 176.000 -0.079 0.000 0.875 3 Q CA 0.406 56.171 55.803 -0.063 0.000 0.974 3 Q CB 0.087 28.774 28.738 -0.084 0.000 1.079 3 Q HN 0.518 nan 8.270 nan 0.000 0.463 4 G N 0.496 109.284 108.800 -0.021 0.000 2.679 4 G HA2 -0.173 3.794 3.960 0.012 0.000 0.212 4 G HA3 -0.173 3.794 3.960 0.012 0.000 0.212 4 G C 1.297 176.211 174.900 0.025 0.000 1.137 4 G CA 0.134 45.253 45.100 0.033 0.000 0.787 4 G HN 0.214 nan 8.290 nan 0.000 0.534 5 K N -0.325 120.053 120.400 -0.035 0.000 2.417 5 K HA 0.264 4.591 4.320 0.012 0.000 0.196 5 K C 1.804 178.332 176.600 -0.120 0.000 1.023 5 K CA -0.389 55.878 56.287 -0.032 0.000 1.122 5 K CB 0.142 32.629 32.500 -0.021 0.000 0.850 5 K HN 0.229 nan 8.250 nan 0.000 0.521 6 I N -0.021 120.374 120.570 -0.292 0.000 2.335 6 I HA -0.210 3.967 4.170 0.012 0.000 0.251 6 I C 0.656 176.465 176.117 -0.514 0.000 1.129 6 I CA 1.547 62.548 61.300 -0.498 0.000 1.402 6 I CB -0.030 37.497 38.000 -0.789 0.000 1.069 6 I HN 0.256 nan 8.210 nan 0.000 0.424 7 W N 0.308 121.610 121.300 0.004 0.000 3.292 7 W HA 0.104 4.770 4.660 0.011 0.000 0.263 7 W C 2.169 178.690 176.519 0.003 0.000 1.318 7 W CA 0.595 57.942 57.345 0.004 0.000 1.663 7 W CB -0.816 28.646 29.460 0.004 0.000 1.114 7 W HN 0.213 nan 8.180 nan 0.000 0.706 8 T N -3.955 110.666 114.554 0.113 0.000 3.057 8 T HA -0.042 4.315 4.350 0.012 0.000 0.254 8 T C 1.504 176.231 174.700 0.044 0.000 1.094 8 T CA 0.980 63.126 62.100 0.077 0.000 1.088 8 T CB -0.175 68.718 68.868 0.042 0.000 0.934 8 T HN 0.101 nan 8.240 nan 0.000 0.497 9 V N 0.304 120.224 119.914 0.009 0.000 3.455 9 V HA 0.454 4.581 4.120 0.012 0.000 0.250 9 V C 0.189 176.290 176.094 0.013 0.000 1.230 9 V CA -0.084 62.214 62.300 -0.002 0.000 1.105 9 V CB 0.648 32.450 31.823 -0.035 0.000 0.850 9 V HN 0.300 nan 8.190 nan 0.000 0.461 10 V N 2.910 122.831 119.914 0.012 0.000 2.435 10 V HA 0.449 4.576 4.120 0.012 0.000 0.290 10 V C -0.035 176.211 176.094 0.252 0.000 1.030 10 V CA -0.627 61.715 62.300 0.072 0.000 0.881 10 V CB 1.243 33.033 31.823 -0.054 0.000 0.983 10 V HN 0.530 nan 8.190 nan 0.000 0.445 11 N N 7.151 125.973 118.700 0.203 0.000 2.431 11 N HA 0.177 4.924 4.740 0.012 0.000 0.265 11 N C -1.498 174.161 175.510 0.249 0.000 1.184 11 N CA -1.797 51.369 53.050 0.193 0.000 0.943 11 N CB 1.663 40.212 38.487 0.105 0.000 1.080 11 N HN 0.304 nan 8.380 nan 0.000 0.477 12 P HA -0.034 nan 4.420 nan 0.000 0.223 12 P C 0.721 177.960 177.300 -0.102 0.000 1.151 12 P CA 0.648 63.673 63.100 -0.125 0.000 0.787 12 P CB 0.123 31.499 31.700 -0.541 0.000 0.788 13 A N -0.082 122.719 122.820 -0.032 0.000 2.019 13 A HA -0.135 4.192 4.320 0.012 0.000 0.219 13 A C 2.051 179.638 177.584 0.006 0.000 1.164 13 A CA 1.364 53.386 52.037 -0.025 0.000 0.644 13 A CB -1.034 17.961 19.000 -0.009 0.000 0.805 13 A HN 0.076 nan 8.150 nan 0.000 0.449 14 I N -1.315 119.284 120.570 0.049 0.000 2.729 14 I HA 0.029 4.206 4.170 0.012 0.000 0.256 14 I C 2.621 178.795 176.117 0.095 0.000 1.115 14 I CA 1.354 62.693 61.300 0.065 0.000 1.446 14 I CB -1.924 36.122 38.000 0.076 0.000 1.176 14 I HN 0.291 nan 8.210 nan 0.000 0.446 15 G N 1.874 110.780 108.800 0.177 0.000 2.403 15 G HA2 -0.098 3.869 3.960 0.012 0.000 0.216 15 G HA3 -0.098 3.869 3.960 0.012 0.000 0.216 15 G C 1.669 176.707 174.900 0.230 0.000 1.154 15 G CA 0.250 45.520 45.100 0.283 0.000 0.784 15 G HN 0.134 nan 8.290 nan 0.000 0.538 16 I N 1.787 122.400 120.570 0.072 0.000 2.202 16 I HA -0.061 4.116 4.170 0.012 0.000 0.242 16 I C -0.129 176.001 176.117 0.020 0.000 1.091 16 I CA 1.165 62.456 61.300 -0.015 0.000 1.368 16 I CB -1.845 36.043 38.000 -0.186 0.000 1.058 16 I HN 0.099 nan 8.210 nan 0.000 0.410 17 P HA -0.081 nan 4.420 nan 0.000 0.217 17 P C 1.691 179.014 177.300 0.039 0.000 1.150 17 P CA 1.759 64.870 63.100 0.019 0.000 0.832 17 P CB -0.010 31.697 31.700 0.012 0.000 0.787 18 A N -0.647 122.208 122.820 0.057 0.000 1.933 18 A HA -0.187 4.140 4.320 0.012 0.000 0.218 18 A C 2.127 179.752 177.584 0.068 0.000 1.175 18 A CA 1.499 53.573 52.037 0.062 0.000 0.628 18 A CB -1.626 17.419 19.000 0.075 0.000 0.814 18 A HN 0.163 nan 8.150 nan 0.000 0.444 19 L N -0.207 121.070 121.223 0.090 0.000 2.005 19 L HA -0.065 4.282 4.340 0.012 0.000 0.207 19 L C 2.310 179.219 176.870 0.065 0.000 1.072 19 L CA 1.708 56.602 54.840 0.091 0.000 0.744 19 L CB -0.534 41.604 42.059 0.131 0.000 0.895 19 L HN 0.398 nan 8.230 nan 0.000 0.433 20 L N -0.672 120.583 121.223 0.053 0.000 2.046 20 L HA -0.123 4.224 4.340 0.012 0.000 0.208 20 L C 2.516 179.408 176.870 0.037 0.000 1.077 20 L CA 1.295 56.158 54.840 0.039 0.000 0.747 20 L CB -1.469 40.605 42.059 0.025 0.000 0.896 20 L HN 0.478 nan 8.230 nan 0.000 0.432 21 G N -1.053 107.769 108.800 0.036 0.000 2.402 21 G HA2 -0.197 3.770 3.960 0.012 0.000 0.216 21 G HA3 -0.197 3.770 3.960 0.012 0.000 0.216 21 G C 1.745 176.667 174.900 0.037 0.000 1.162 21 G CA 0.803 45.922 45.100 0.033 0.000 0.777 21 G HN 0.315 nan 8.290 nan 0.000 0.539 22 S N -0.026 115.699 115.700 0.041 0.000 2.368 22 S HA -0.101 4.376 4.470 0.012 0.000 0.225 22 S C 2.521 177.148 174.600 0.045 0.000 1.030 22 S CA 1.133 59.358 58.200 0.042 0.000 0.999 22 S CB -0.240 62.986 63.200 0.043 0.000 0.844 22 S HN 0.173 nan 8.310 nan 0.000 0.459 23 V N 1.696 121.639 119.914 0.048 0.000 2.343 23 V HA -0.179 3.948 4.120 0.012 0.000 0.247 23 V C 2.517 178.644 176.094 0.056 0.000 1.051 23 V CA 2.075 64.406 62.300 0.051 0.000 1.036 23 V CB -1.307 30.547 31.823 0.051 0.000 0.654 23 V HN 0.503 nan 8.190 nan 0.000 0.451 24 T N -0.097 114.486 114.554 0.049 0.000 2.746 24 T HA -0.172 4.185 4.350 0.012 0.000 0.267 24 T C 1.948 176.681 174.700 0.055 0.000 1.039 24 T CA 1.668 63.797 62.100 0.049 0.000 1.142 24 T CB -0.247 68.642 68.868 0.036 0.000 0.866 24 T HN 0.273 nan 8.240 nan 0.000 0.444 25 V N 1.256 121.199 119.914 0.049 0.000 2.343 25 V HA -0.128 3.999 4.120 0.012 0.000 0.247 25 V C 2.359 178.491 176.094 0.063 0.000 1.051 25 V CA 1.382 63.712 62.300 0.050 0.000 1.036 25 V CB -0.585 31.262 31.823 0.041 0.000 0.654 25 V HN 0.489 nan 8.190 nan 0.000 0.451 26 I N 0.377 120.985 120.570 0.063 0.000 2.163 26 I HA -0.266 3.911 4.170 0.012 0.000 0.243 26 I C 2.684 178.862 176.117 0.102 0.000 1.085 26 I CA 1.530 62.871 61.300 0.069 0.000 1.347 26 I CB -0.639 37.395 38.000 0.057 0.000 1.044 26 I HN 0.295 nan 8.210 nan 0.000 0.408 27 A N 1.117 124.009 122.820 0.119 0.000 1.883 27 A HA -0.216 4.111 4.320 0.012 0.000 0.217 27 A C 2.294 180.055 177.584 0.294 0.000 1.186 27 A CA 1.768 53.930 52.037 0.207 0.000 0.624 27 A CB -0.941 18.162 19.000 0.171 0.000 0.822 27 A HN 0.399 nan 8.150 nan 0.000 0.444 28 I N -0.428 120.238 120.570 0.161 0.000 2.226 28 I HA -0.266 3.911 4.170 0.012 0.000 0.245 28 I C 2.388 178.606 176.117 0.170 0.000 1.100 28 I CA 1.091 62.473 61.300 0.136 0.000 1.374 28 I CB -0.299 37.742 38.000 0.069 0.000 1.057 28 I HN 0.304 nan 8.210 nan 0.000 0.413 29 L N -0.340 120.962 121.223 0.132 0.000 2.017 29 L HA -0.188 4.159 4.340 0.012 0.000 0.208 29 L C 2.592 179.535 176.870 0.122 0.000 1.073 29 L CA 1.006 55.910 54.840 0.108 0.000 0.745 29 L CB -0.603 41.501 42.059 0.075 0.000 0.894 29 L HN 0.069 nan 8.230 nan 0.000 0.432 30 V N -0.601 119.389 119.914 0.127 0.000 2.295 30 V HA -0.329 3.798 4.120 0.012 0.000 0.246 30 V C 2.367 178.516 176.094 0.092 0.000 1.049 30 V CA 1.973 64.319 62.300 0.077 0.000 1.024 30 V CB -0.789 31.050 31.823 0.026 0.000 0.648 30 V HN 0.433 nan 8.190 nan 0.000 0.447 31 H N -0.275 118.870 119.070 0.125 0.000 2.319 31 H HA -0.140 4.422 4.556 0.011 0.000 0.297 31 H C 2.144 177.576 175.328 0.174 0.000 1.097 31 H CA 2.008 58.185 56.048 0.215 0.000 1.285 31 H CB -0.302 29.610 29.762 0.251 0.000 1.368 31 H HN 0.282 nan 8.280 nan 0.000 0.495 32 L N -0.507 120.852 121.223 0.225 0.000 2.156 32 L HA -0.098 4.250 4.340 0.012 0.000 0.208 32 L C 2.685 179.597 176.870 0.071 0.000 1.095 32 L CA 0.681 55.583 54.840 0.104 0.000 0.770 32 L CB -0.454 41.658 42.059 0.088 0.000 0.914 32 L HN 0.345 nan 8.230 nan 0.000 0.439 33 A N 0.628 123.512 122.820 0.106 0.000 1.873 33 A HA -0.167 4.160 4.320 0.012 0.000 0.215 33 A C 2.197 179.867 177.584 0.142 0.000 1.186 33 A CA 1.467 53.593 52.037 0.148 0.000 0.616 33 A CB -0.603 18.458 19.000 0.102 0.000 0.823 33 A HN 0.313 nan 8.150 nan 0.000 0.442 34 I N -0.765 119.849 120.570 0.074 0.000 2.286 34 I HA -0.216 3.961 4.170 0.012 0.000 0.248 34 I C 2.383 178.475 176.117 -0.041 0.000 1.115 34 I CA 1.010 62.313 61.300 0.005 0.000 1.392 34 I CB -0.240 37.743 38.000 -0.029 0.000 1.065 34 I HN 0.370 nan 8.210 nan 0.000 0.418 35 L N 0.832 122.038 121.223 -0.029 0.000 2.079 35 L HA -0.219 4.128 4.340 0.012 0.000 0.210 35 L C 2.478 179.171 176.870 -0.294 0.000 1.081 35 L CA 2.275 56.889 54.840 -0.375 0.000 0.752 35 L CB -0.547 41.172 42.059 -0.566 0.000 0.896 35 L HN 0.345 nan 8.230 nan 0.000 0.433 36 S N -3.304 112.275 115.700 -0.202 0.000 2.556 36 S HA 0.082 4.559 4.470 0.012 0.000 0.216 36 S C 1.212 175.550 174.600 -0.437 0.000 0.970 36 S CA -0.081 57.941 58.200 -0.297 0.000 0.912 36 S CB -0.408 62.613 63.200 -0.298 0.000 0.790 36 S HN 0.571 nan 8.310 nan 0.000 0.504 37 H N 1.723 120.710 119.070 -0.139 0.000 2.767 37 H HA 0.299 4.862 4.556 0.012 0.000 0.260 37 H C 0.230 175.455 175.328 -0.171 0.000 1.172 37 H CA 0.532 56.508 56.048 -0.120 0.000 1.048 37 H CB 0.772 30.483 29.762 -0.084 0.000 1.697 37 H HN 0.612 nan 8.280 nan 0.000 0.606 38 T N -2.130 112.304 114.554 -0.201 0.000 2.916 38 T HA 0.237 4.594 4.350 0.012 0.000 0.292 38 T C 1.374 175.907 174.700 -0.277 0.000 1.064 38 T CA -0.265 61.624 62.100 -0.350 0.000 1.011 38 T CB 2.389 70.692 68.868 -0.943 0.000 1.152 38 T HN 0.059 nan 8.240 nan 0.000 0.510 39 T N -2.285 112.166 114.554 -0.172 0.000 3.044 39 T HA 0.047 4.405 4.350 0.012 0.000 0.255 39 T C 1.649 176.370 174.700 0.036 0.000 1.073 39 T CA 0.180 62.254 62.100 -0.043 0.000 1.125 39 T CB -0.350 68.547 68.868 0.048 0.000 0.908 39 T HN 0.852 nan 8.240 nan 0.000 0.480 40 W N -0.394 120.932 121.300 0.043 0.000 2.658 40 W HA 0.214 4.879 4.660 0.009 0.000 0.263 40 W C 1.525 178.107 176.519 0.105 0.000 1.274 40 W CA -0.525 56.852 57.345 0.053 0.000 1.343 40 W CB -0.794 28.674 29.460 0.014 0.000 1.106 40 W HN 0.058 nan 8.180 nan 0.000 0.615 41 F N 3.779 123.529 119.950 -0.333 0.000 2.113 41 F HA 0.058 4.591 4.527 0.010 0.000 0.297 41 F C -0.627 174.954 175.800 -0.364 0.000 1.103 41 F CA -0.017 57.767 58.000 -0.359 0.000 1.248 41 F CB -2.001 36.561 39.000 -0.730 0.000 0.999 41 F HN -0.252 nan 8.300 nan 0.000 0.475 42 P HA -0.112 nan 4.420 nan 0.000 0.217 42 P C 1.604 178.950 177.300 0.077 0.000 1.150 42 P CA 2.358 65.362 63.100 -0.161 0.000 0.832 42 P CB -0.309 31.321 31.700 -0.117 0.000 0.787 43 A N -1.363 121.539 122.820 0.136 0.000 1.969 43 A HA -0.228 4.099 4.320 0.012 0.000 0.218 43 A C 2.249 179.995 177.584 0.270 0.000 1.169 43 A CA 1.264 53.415 52.037 0.190 0.000 0.635 43 A CB -1.877 17.239 19.000 0.193 0.000 0.810 43 A HN 0.129 nan 8.150 nan 0.000 0.445 44 Y N -0.563 119.855 120.300 0.197 0.000 2.128 44 Y HA -0.248 4.307 4.550 0.008 0.000 0.284 44 Y C 2.053 178.160 175.900 0.345 0.000 1.154 44 Y CA 1.693 59.935 58.100 0.237 0.000 1.149 44 Y CB -0.494 38.120 38.460 0.256 0.000 0.976 44 Y HN 0.464 nan 8.280 nan 0.000 0.505 45 W N 0.410 121.727 121.300 0.029 0.000 2.388 45 W HA -0.126 4.540 4.660 0.009 0.000 0.294 45 W C 2.588 179.064 176.519 -0.072 0.000 1.212 45 W CA 1.486 58.764 57.345 -0.112 0.000 1.271 45 W CB -1.358 28.072 29.460 -0.050 0.000 1.126 45 W HN 0.236 nan 8.180 nan 0.000 0.535 46 Q N 0.253 120.192 119.800 0.232 0.000 2.124 46 Q HA 0.090 4.438 4.340 0.012 0.000 0.202 46 Q C 1.614 177.668 176.000 0.090 0.000 0.977 46 Q CA 2.008 57.891 55.803 0.135 0.000 0.850 46 Q CB -0.554 28.256 28.738 0.119 0.000 0.901 46 Q HN 0.187 nan 8.270 nan 0.000 0.429 47 G N -1.753 107.106 108.800 0.099 0.000 2.569 47 G HA2 -0.111 3.856 3.960 0.012 0.000 0.259 47 G HA3 -0.111 3.856 3.960 0.012 0.000 0.259 47 G C 0.899 175.841 174.900 0.069 0.000 1.263 47 G CA 0.441 45.585 45.100 0.074 0.000 0.928 47 G HN 1.343 nan 8.290 nan 0.000 0.572 48 G N -2.561 106.271 108.800 0.053 0.000 2.220 48 G HA2 0.010 3.977 3.960 0.012 0.000 0.269 48 G HA3 0.010 3.977 3.960 0.012 0.000 0.269 48 G C 1.316 176.244 174.900 0.046 0.000 0.977 48 G CA 1.657 46.783 45.100 0.043 0.000 0.634 48 G HN 2.268 nan 8.290 nan 0.000 0.539 49 V N 2.658 122.607 119.914 0.058 0.000 2.229 49 V HA 0.322 4.449 4.120 0.012 0.000 0.245 49 V C 1.655 177.777 176.094 0.046 0.000 1.243 49 V CA 0.313 62.645 62.300 0.055 0.000 1.176 49 V CB -0.122 31.742 31.823 0.067 0.000 1.323 49 V HN 0.360 nan 8.190 nan 0.000 0.499 50 K N 4.073 124.494 120.400 0.036 0.000 1.986 50 K HA -0.021 4.306 4.320 0.012 0.000 0.216 50 K C 1.298 177.914 176.600 0.027 0.000 1.012 50 K CA 1.688 57.993 56.287 0.030 0.000 1.025 50 K CB -0.001 32.514 32.500 0.024 0.000 0.975 50 K HN 0.781 nan 8.250 nan 0.000 0.453 51 K N -2.937 117.477 120.400 0.022 0.000 2.116 51 K HA 0.046 4.373 4.320 0.012 0.000 0.125 51 K C 1.083 177.692 176.600 0.015 0.000 2.138 51 K CA 0.899 57.197 56.287 0.018 0.000 1.184 51 K CB -0.114 32.396 32.500 0.016 0.000 2.323 51 K HN 0.309 nan 8.250 nan 0.000 0.469 52 A N 1.938 124.767 122.820 0.015 0.000 4.485 52 A HA -0.126 4.201 4.320 0.012 0.000 0.263 52 A C 1.049 178.640 177.584 0.010 0.000 0.792 52 A CA 3.023 55.068 52.037 0.013 0.000 1.084 52 A CB -2.299 16.709 19.000 0.012 0.000 1.053 52 A HN 2.187 nan 8.150 nan 0.000 0.750 53 A N 0.000 122.826 122.820 0.010 0.000 2.254 53 A HA 0.000 4.327 4.320 0.012 0.000 0.244 53 A CA 0.000 52.042 52.037 0.008 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