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 3sak_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKKPLDGEYF TLQIRGRERF EMFRELNEAL ELKDAQAGKE PG 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 K HA 0.000 4.324 4.320 0.007 0.000 0.191 1 K C 0.000 176.606 176.600 0.009 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.506 32.500 0.009 0.000 1.064 2 K N -2.007 118.398 120.400 0.008 0.000 4.353 2 K HA -0.465 3.860 4.320 0.008 0.000 0.365 2 K C -0.789 175.819 176.600 0.014 0.000 0.624 2 K CA 1.506 57.799 56.287 0.009 0.000 1.576 2 K CB -1.382 31.122 32.500 0.008 0.000 1.301 2 K HN 0.195 8.449 8.250 0.007 0.000 0.524 3 K N -3.238 117.171 120.400 0.015 0.000 5.366 3 K HA -0.289 4.043 4.320 0.020 0.000 0.571 3 K C -2.149 174.463 176.600 0.020 0.000 2.580 3 K CA 0.018 56.318 56.287 0.021 0.000 2.030 3 K CB -0.429 32.088 32.500 0.030 0.000 2.463 3 K HN 0.211 8.299 8.250 0.013 0.170 0.189 4 P HA 0.100 4.528 4.420 0.013 0.000 0.297 4 P C -1.234 176.079 177.300 0.021 0.000 1.303 4 P CA -0.751 62.358 63.100 0.016 0.000 0.753 4 P CB 0.613 32.320 31.700 0.012 0.000 1.281 5 L N -0.103 121.128 121.223 0.014 0.000 2.278 5 L HA -0.015 4.344 4.340 0.031 0.000 0.287 5 L C -0.064 176.808 176.870 0.004 0.000 1.072 5 L CA -0.452 54.398 54.840 0.017 0.000 0.819 5 L CB -0.402 41.662 42.059 0.008 0.000 1.176 5 L HN -0.141 8.095 8.230 0.009 0.000 0.435 6 D N 4.394 124.810 120.400 0.026 0.000 2.361 6 D HA 0.024 4.651 4.640 -0.021 0.000 0.239 6 D C 0.388 176.579 176.300 -0.181 0.000 1.200 6 D CA 0.139 54.124 54.000 -0.026 0.000 0.915 6 D CB 0.859 41.728 40.800 0.116 0.000 1.170 6 D HN 0.051 8.464 8.370 0.072 0.000 0.444 7 G N -2.486 106.152 108.800 -0.271 0.000 2.353 7 G HA2 -0.167 3.704 3.960 -0.149 0.000 0.239 7 G HA3 -0.167 3.649 3.960 -0.240 0.000 0.239 7 G C -0.575 174.016 174.900 -0.514 0.000 1.295 7 G CA -0.215 44.717 45.100 -0.280 0.000 0.884 7 G HN 0.127 8.288 8.290 -0.216 0.000 0.537 8 E N 1.331 121.373 120.200 -0.264 0.000 2.529 8 E HA -0.303 3.863 4.350 -0.307 0.000 0.259 8 E C -1.091 175.153 176.600 -0.595 0.000 0.966 8 E CA 0.900 57.087 56.400 -0.355 0.000 0.937 8 E CB 0.374 29.965 29.700 -0.181 0.000 0.923 8 E HN -0.014 8.284 8.360 -0.104 0.000 0.468 9 Y N 1.910 121.949 120.300 -0.435 0.000 2.299 9 Y HA 0.002 4.505 4.550 -0.079 0.000 0.326 9 Y C 0.154 175.644 175.900 -0.683 0.000 1.164 9 Y CA 0.196 58.104 58.100 -0.320 0.000 1.234 9 Y CB 1.329 39.690 38.460 -0.166 0.000 1.219 9 Y HN 0.004 8.190 8.280 -0.156 0.000 0.497 10 F N 1.924 121.974 119.950 0.168 0.000 2.565 10 F HA 0.250 4.838 4.527 0.102 0.000 0.313 10 F C -0.296 175.570 175.800 0.110 0.000 1.091 10 F CA -0.927 57.138 58.000 0.108 0.000 0.915 10 F CB 2.899 41.938 39.000 0.066 0.000 1.208 10 F HN -0.028 8.469 8.300 0.328 0.000 0.453 11 T N 1.249 115.952 114.554 0.250 0.000 2.922 11 T HA 0.075 4.527 4.350 0.170 0.000 0.285 11 T C -0.841 173.959 174.700 0.167 0.000 1.005 11 T CA -0.365 61.839 62.100 0.173 0.000 1.061 11 T CB 0.927 69.864 68.868 0.114 0.000 1.007 11 T HN 0.025 8.412 8.240 0.246 0.000 0.502 12 L N 1.385 122.692 121.223 0.140 0.000 2.493 12 L HA 0.187 4.584 4.340 0.094 0.000 0.265 12 L C -1.158 175.759 176.870 0.078 0.000 0.954 12 L CA -0.042 54.862 54.840 0.107 0.000 0.844 12 L CB 3.024 45.154 42.059 0.119 0.000 1.302 12 L HN 0.071 8.387 8.230 0.144 0.000 0.405 13 Q N 4.302 124.127 119.800 0.042 0.000 2.288 13 Q HA 0.136 4.496 4.340 0.033 0.000 0.258 13 Q C -0.624 175.359 176.000 -0.028 0.000 0.957 13 Q CA -0.078 55.735 55.803 0.017 0.000 0.919 13 Q CB 0.758 29.498 28.738 0.005 0.000 1.185 13 Q HN 0.149 8.442 8.270 0.040 0.000 0.408 14 I N 3.655 124.207 120.570 -0.029 0.000 2.382 14 I HA 0.087 4.122 4.170 -0.225 0.000 0.286 14 I C -0.654 175.412 176.117 -0.085 0.000 1.002 14 I CA -0.925 60.294 61.300 -0.136 0.000 1.135 14 I CB 1.029 38.927 38.000 -0.169 0.000 1.288 14 I HN 0.261 8.485 8.210 0.022 0.000 0.448 15 R N 8.563 129.000 120.500 -0.105 0.000 2.539 15 R HA 0.063 4.376 4.340 -0.046 0.000 0.275 15 R C -0.380 175.891 176.300 -0.047 0.000 1.077 15 R CA 0.299 56.362 56.100 -0.061 0.000 1.097 15 R CB 1.114 31.383 30.300 -0.052 0.000 1.018 15 R HN 0.471 8.658 8.270 -0.139 0.000 0.483 16 G N 2.765 111.553 108.800 -0.021 0.000 3.399 16 G HA2 -0.194 3.768 3.960 0.002 0.000 0.685 16 G HA3 -0.194 3.769 3.960 0.005 0.000 0.685 16 G C -0.261 174.661 174.900 0.037 0.000 0.952 16 G CA -0.537 44.565 45.100 0.003 0.000 0.793 16 G HN 0.170 8.445 8.290 -0.025 0.000 0.492 17 R N 3.060 123.580 120.500 0.034 0.000 2.096 17 R HA -0.403 3.977 4.340 0.066 0.000 0.235 17 R C 1.349 177.735 176.300 0.143 0.000 1.127 17 R CA 3.244 59.385 56.100 0.069 0.000 0.968 17 R CB 0.037 30.351 30.300 0.023 0.000 0.861 17 R HN 0.515 8.793 8.270 0.014 0.000 0.440 18 E N -1.704 118.555 120.200 0.098 0.000 2.058 18 E HA -0.335 4.081 4.350 0.110 0.000 0.194 18 E C 2.333 179.015 176.600 0.135 0.000 0.997 18 E CA 3.680 60.143 56.400 0.105 0.000 0.801 18 E CB -0.658 29.085 29.700 0.071 0.000 0.746 18 E HN 0.261 8.654 8.360 0.066 0.007 0.450 19 R N -1.121 119.451 120.500 0.119 0.000 2.096 19 R HA -0.280 4.181 4.340 0.203 0.000 0.235 19 R C 1.914 178.317 176.300 0.172 0.000 1.127 19 R CA 3.023 59.203 56.100 0.135 0.000 0.968 19 R CB -0.399 29.898 30.300 -0.004 0.000 0.861 19 R HN -0.077 8.245 8.270 0.086 0.000 0.440 20 F N 0.446 120.398 119.950 0.003 0.000 2.095 20 F HA -0.411 4.116 4.527 -0.000 0.000 0.298 20 F C 1.501 177.368 175.800 0.112 0.000 1.104 20 F CA 3.889 61.906 58.000 0.029 0.000 1.232 20 F CB 0.032 39.029 39.000 -0.005 0.000 0.987 20 F HN -0.175 8.179 8.300 0.245 0.093 0.475 21 E N -0.955 119.366 120.200 0.202 0.000 2.085 21 E HA -0.561 3.796 4.350 0.012 0.000 0.194 21 E C 2.254 178.852 176.600 -0.003 0.000 0.994 21 E CA 3.277 59.722 56.400 0.075 0.000 0.801 21 E CB -0.294 29.494 29.700 0.146 0.000 0.743 21 E HN -0.267 8.298 8.360 0.342 0.000 0.453 22 M N 1.157 120.806 119.600 0.081 0.000 2.067 22 M HA -0.367 4.129 4.480 0.026 0.000 0.260 22 M C 1.868 178.196 176.300 0.046 0.000 1.069 22 M CA 4.055 59.402 55.300 0.079 0.000 1.117 22 M CB 0.311 33.006 32.600 0.159 0.000 1.334 22 M HN -0.350 7.941 8.290 0.133 0.078 0.407 23 F N -1.592 118.268 119.950 -0.150 0.000 2.171 23 F HA -0.398 4.064 4.527 -0.108 0.000 0.300 23 F C 1.927 177.578 175.800 -0.249 0.000 1.090 23 F CA 3.932 61.829 58.000 -0.172 0.000 1.293 23 F CB -0.640 38.263 39.000 -0.161 0.000 1.013 23 F HN 0.550 9.009 8.300 0.455 0.113 0.486 24 R N -0.547 119.807 120.500 -0.244 0.000 2.091 24 R HA -0.488 3.690 4.340 -0.269 0.000 0.238 24 R C 1.582 177.799 176.300 -0.138 0.000 1.136 24 R CA 4.033 59.955 56.100 -0.297 0.000 0.959 24 R CB -0.346 29.679 30.300 -0.458 0.000 0.856 24 R HN 0.635 8.583 8.270 -0.341 0.118 0.437 25 E N -0.294 119.843 120.200 -0.106 0.000 2.051 25 E HA -0.314 4.004 4.350 -0.053 0.000 0.192 25 E C 2.455 179.007 176.600 -0.080 0.000 0.991 25 E CA 3.213 59.572 56.400 -0.069 0.000 0.799 25 E CB -0.189 29.480 29.700 -0.051 0.000 0.748 25 E HN -0.390 7.905 8.360 -0.108 0.000 0.449 26 L N -1.532 119.621 121.223 -0.116 0.000 2.046 26 L HA -0.453 3.821 4.340 -0.111 0.000 0.208 26 L C 2.075 178.886 176.870 -0.097 0.000 1.077 26 L CA 3.111 57.870 54.840 -0.134 0.000 0.747 26 L CB -0.630 41.285 42.059 -0.240 0.000 0.896 26 L HN -0.293 7.857 8.230 -0.133 0.000 0.432 27 N N -0.528 118.121 118.700 -0.085 0.000 2.039 27 N HA -0.398 4.325 4.740 -0.029 0.000 0.193 27 N C 2.036 177.533 175.510 -0.023 0.000 1.044 27 N CA 4.022 57.049 53.050 -0.039 0.000 0.847 27 N CB 0.177 38.648 38.487 -0.026 0.000 1.030 27 N HN 0.256 8.385 8.380 -0.103 0.189 0.422 28 E N -0.010 120.173 120.200 -0.029 0.000 2.110 28 E HA -0.317 4.035 4.350 0.003 0.000 0.193 28 E C 2.258 178.849 176.600 -0.015 0.000 0.988 28 E CA 2.866 59.258 56.400 -0.012 0.000 0.804 28 E CB -0.115 29.577 29.700 -0.013 0.000 0.745 28 E HN 0.421 8.642 8.360 -0.047 0.111 0.458 29 A N 0.021 122.823 122.820 -0.029 0.000 1.883 29 A HA -0.256 4.051 4.320 -0.021 0.000 0.217 29 A C 2.168 179.738 177.584 -0.024 0.000 1.186 29 A CA 3.236 55.256 52.037 -0.028 0.000 0.624 29 A CB -0.754 18.221 19.000 -0.041 0.000 0.822 29 A HN 0.425 8.432 8.150 -0.040 0.120 0.444 30 L N -2.629 118.578 121.223 -0.028 0.000 2.046 30 L HA -0.473 3.853 4.340 -0.023 0.000 0.208 30 L C 2.536 179.402 176.870 -0.006 0.000 1.077 30 L CA 3.205 58.033 54.840 -0.021 0.000 0.747 30 L CB -0.370 41.674 42.059 -0.024 0.000 0.896 30 L HN 0.019 8.227 8.230 -0.037 0.000 0.432 31 E N -0.538 119.663 120.200 0.003 0.000 2.110 31 E HA -0.415 3.947 4.350 0.020 0.000 0.193 31 E C 2.659 179.265 176.600 0.011 0.000 0.988 31 E CA 3.197 59.606 56.400 0.016 0.000 0.804 31 E CB -0.142 29.577 29.700 0.030 0.000 0.745 31 E HN -0.257 8.038 8.360 -0.000 0.065 0.458 32 L N -0.095 121.130 121.223 0.005 0.000 2.017 32 L HA -0.357 3.987 4.340 0.007 0.000 0.208 32 L C 1.155 178.025 176.870 0.001 0.000 1.073 32 L CA 3.487 58.329 54.840 0.003 0.000 0.745 32 L CB -0.121 41.937 42.059 -0.001 0.000 0.894 32 L HN 0.253 8.477 8.230 0.001 0.007 0.432 33 K N -1.236 119.161 120.400 -0.004 0.000 2.057 33 K HA -0.468 3.848 4.320 -0.005 0.000 0.207 33 K C 2.056 178.655 176.600 -0.003 0.000 1.049 33 K CA 3.731 60.014 56.287 -0.006 0.000 0.931 33 K CB -0.354 32.139 32.500 -0.011 0.000 0.714 33 K HN -0.544 7.702 8.250 -0.007 0.000 0.440 34 D N -0.469 119.931 120.400 -0.001 0.000 2.149 34 D HA -0.311 4.328 4.640 -0.002 0.000 0.198 34 D C 2.286 178.589 176.300 0.005 0.000 0.990 34 D CA 3.887 57.888 54.000 0.002 0.000 0.839 34 D CB -0.540 40.263 40.800 0.005 0.000 0.948 34 D HN -0.090 8.196 8.370 -0.001 0.083 0.460 35 A N -1.163 121.662 122.820 0.008 0.000 1.902 35 A HA -0.257 4.071 4.320 0.013 0.000 0.217 35 A C 1.738 179.326 177.584 0.006 0.000 1.181 35 A CA 2.875 54.919 52.037 0.010 0.000 0.623 35 A CB -0.583 18.424 19.000 0.012 0.000 0.818 35 A HN -0.178 7.881 8.150 0.009 0.097 0.443 36 Q N -2.638 117.164 119.800 0.003 0.000 2.187 36 Q HA -0.182 4.160 4.340 0.002 0.000 0.199 36 Q C 2.681 178.681 176.000 0.000 0.000 0.957 36 Q CA 2.112 57.916 55.803 0.001 0.000 0.857 36 Q CB 0.377 29.115 28.738 -0.000 0.000 0.929 36 Q HN -0.591 7.592 8.270 0.003 0.089 0.453 37 A N -0.823 121.997 122.820 -0.001 0.000 2.015 37 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 37 A C 1.068 178.651 177.584 -0.000 0.000 1.163 37 A CA 1.724 53.760 52.037 -0.002 0.000 0.646 37 A CB -0.527 18.471 19.000 -0.004 0.000 0.806 37 A HN 0.377 8.304 8.150 -0.000 0.222 0.448 38 G N -2.562 106.239 108.800 0.002 0.000 2.807 38 G HA2 -0.162 3.799 3.960 0.002 0.000 0.207 38 G HA3 -0.162 3.801 3.960 0.005 0.000 0.207 38 G C -0.614 174.288 174.900 0.003 0.000 1.151 38 G CA -0.169 44.933 45.100 0.003 0.000 0.800 38 G HN -0.365 7.802 8.290 0.003 0.125 0.523 39 K N 0.659 121.060 120.400 0.002 0.000 2.298 39 K HA -0.041 4.280 4.320 0.002 0.000 0.280 39 K C 0.005 176.606 176.600 0.001 0.000 1.032 39 K CA -0.044 56.244 56.287 0.001 0.000 0.958 39 K CB 0.663 33.164 32.500 0.001 0.000 0.978 39 K HN -0.498 7.508 8.250 0.001 0.245 0.472 40 E N 4.492 124.692 120.200 0.001 0.000 2.436 40 E HA -0.001 4.349 4.350 0.001 0.000 0.262 40 E C -0.995 175.605 176.600 -0.000 0.000 1.063 40 E CA -1.046 55.354 56.400 0.001 0.000 0.944 40 E CB -0.405 29.296 29.700 0.001 0.000 0.950 40 E HN 0.089 8.450 8.360 0.002 0.000 0.444 41 P HA -0.151 4.268 4.420 -0.001 0.000 0.269 41 P C -0.763 176.536 177.300 -0.001 0.000 1.217 41 P CA 0.093 63.192 63.100 -0.001 0.000 0.783 41 P CB 0.484 32.183 31.700 -0.001 0.000 0.898 42 G N 0.000 108.799 108.800 -0.001 0.000 5.446 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 42 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 42 G HN 0.000 8.289 8.290 -0.001 0.000 0.925