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_D 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 -2.009 118.396 120.400 0.008 0.000 4.353 2 K HA -0.465 3.861 4.320 0.008 0.000 0.365 2 K C -0.788 175.820 176.600 0.014 0.000 0.624 2 K CA 1.506 57.798 56.287 0.009 0.000 1.576 2 K CB -1.384 31.121 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 -3.235 117.174 120.400 0.015 0.000 5.366 3 K HA -0.289 4.043 4.320 0.020 0.000 0.571 3 K C -2.146 174.465 176.600 0.020 0.000 2.580 3 K CA 0.020 56.319 56.287 0.021 0.000 2.030 3 K CB -0.430 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 -0.752 62.357 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 -0.101 121.130 121.223 0.014 0.000 2.278 5 L HA -0.015 4.344 4.340 0.031 0.000 0.287 5 L C -0.075 176.797 176.870 0.004 0.000 1.072 5 L CA -0.453 54.397 54.840 0.016 0.000 0.819 5 L CB -0.401 41.662 42.059 0.007 0.000 1.176 5 L HN -0.142 8.094 8.230 0.009 0.000 0.435 6 D N 4.399 124.814 120.400 0.025 0.000 2.361 6 D HA 0.024 4.651 4.640 -0.022 0.000 0.239 6 D C 0.402 176.592 176.300 -0.183 0.000 1.200 6 D CA 0.141 54.125 54.000 -0.027 0.000 0.915 6 D CB 0.861 41.731 40.800 0.116 0.000 1.170 6 D HN 0.050 8.463 8.370 0.072 0.000 0.444 7 G N -2.445 106.194 108.800 -0.269 0.000 2.353 7 G HA2 -0.177 3.693 3.960 -0.149 0.000 0.239 7 G HA3 -0.177 3.638 3.960 -0.241 0.000 0.239 7 G C -0.567 174.025 174.900 -0.513 0.000 1.295 7 G CA -0.191 44.741 45.100 -0.281 0.000 0.884 7 G HN 0.128 8.290 8.290 -0.213 0.000 0.537 8 E N 1.339 121.381 120.200 -0.264 0.000 2.529 8 E HA -0.304 3.862 4.350 -0.307 0.000 0.259 8 E C -1.087 175.156 176.600 -0.595 0.000 0.966 8 E CA 0.905 57.092 56.400 -0.355 0.000 0.937 8 E CB 0.374 29.966 29.700 -0.181 0.000 0.923 8 E HN -0.017 8.281 8.360 -0.104 0.000 0.468 9 Y N 1.914 121.953 120.300 -0.434 0.000 2.299 9 Y HA 0.003 4.505 4.550 -0.079 0.000 0.326 9 Y C 0.152 175.642 175.900 -0.683 0.000 1.164 9 Y CA 0.196 58.104 58.100 -0.320 0.000 1.234 9 Y CB 1.332 39.692 38.460 -0.166 0.000 1.219 9 Y HN 0.007 8.193 8.280 -0.157 0.000 0.497 10 F N 1.924 121.974 119.950 0.168 0.000 2.565 10 F HA 0.250 4.839 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 57.139 58.000 0.108 0.000 0.915 10 F CB 2.897 41.937 39.000 0.066 0.000 1.208 10 F HN -0.027 8.470 8.300 0.328 0.000 0.453 11 T N 1.251 115.955 114.554 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 8.413 8.240 0.246 0.000 0.502 12 L N 1.387 122.694 121.223 0.140 0.000 2.493 12 L HA 0.188 4.584 4.340 0.094 0.000 0.265 12 L C -1.159 175.758 176.870 0.078 0.000 0.954 12 L CA -0.043 54.861 54.840 0.107 0.000 0.844 12 L CB 3.026 45.156 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 4.292 124.118 119.800 0.042 0.000 2.288 13 Q HA 0.137 4.497 4.340 0.033 0.000 0.258 13 Q C -0.625 175.359 176.000 -0.028 0.000 0.957 13 Q CA -0.080 55.733 55.803 0.017 0.000 0.919 13 Q CB 0.760 29.500 28.738 0.005 0.000 1.185 13 Q HN 0.149 8.443 8.270 0.040 0.000 0.408 14 I N 3.647 124.199 120.570 -0.029 0.000 2.410 14 I HA 0.087 4.122 4.170 -0.225 0.000 0.286 14 I C -0.655 175.411 176.117 -0.085 0.000 1.009 14 I CA -0.924 60.295 61.300 -0.136 0.000 1.111 14 I CB 1.030 38.928 38.000 -0.169 0.000 1.262 14 I HN 0.262 8.485 8.210 0.022 0.000 0.443 15 R N 8.564 129.002 120.500 -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 56.363 56.100 -0.061 0.000 1.097 15 R CB 1.113 31.382 30.300 -0.052 0.000 1.018 15 R HN 0.472 8.658 8.270 -0.139 0.000 0.483 16 G N 2.776 111.563 108.800 -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 -0.263 174.659 174.900 0.037 0.000 0.952 16 G CA -0.540 44.562 45.100 0.003 0.000 0.793 16 G HN 0.169 8.444 8.290 -0.025 0.000 0.492 17 R N 3.058 123.579 120.500 0.034 0.000 2.096 17 R HA -0.402 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 3.242 59.383 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 0.514 8.793 8.270 0.014 0.000 0.440 18 E N -1.703 118.556 120.200 0.098 0.000 2.058 18 E HA -0.335 4.081 4.350 0.110 0.000 0.194 18 E C 2.332 179.013 176.600 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 0.262 8.655 8.360 0.066 0.007 0.450 19 R N -1.118 119.453 120.500 0.119 0.000 2.096 19 R HA -0.281 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 3.025 59.206 56.100 0.135 0.000 0.968 19 R CB -0.399 29.899 30.300 -0.004 0.000 0.861 19 R HN -0.076 8.245 8.270 0.086 0.000 0.440 20 F N 0.443 120.395 119.950 0.003 0.000 2.095 20 F HA -0.411 4.116 4.527 -0.000 0.000 0.298 20 F C 1.500 177.367 175.800 0.111 0.000 1.104 20 F CA 3.887 61.904 58.000 0.029 0.000 1.232 20 F CB 0.031 39.029 39.000 -0.005 0.000 0.987 20 F HN -0.176 8.178 8.300 0.245 0.093 0.475 21 E N -0.955 119.366 120.200 0.201 0.000 2.085 21 E HA -0.561 3.795 4.350 0.011 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 -0.266 8.299 8.360 0.342 0.000 0.453 22 M N 1.158 120.806 119.600 0.081 0.000 2.067 22 M HA -0.367 4.129 4.480 0.026 0.000 0.260 22 M C 1.867 178.195 176.300 0.046 0.000 1.069 22 M CA 4.054 59.402 55.300 0.079 0.000 1.117 22 M CB 0.311 33.007 32.600 0.159 0.000 1.334 22 M HN -0.349 7.943 8.290 0.133 0.078 0.407 23 F N -1.589 118.270 119.950 -0.150 0.000 2.134 23 F HA -0.399 4.064 4.527 -0.108 0.000 0.299 23 F C 1.928 177.579 175.800 -0.249 0.000 1.097 23 F CA 3.930 61.827 58.000 -0.172 0.000 1.264 23 F CB -0.642 38.261 39.000 -0.161 0.000 1.001 23 F HN 0.551 9.010 8.300 0.454 0.113 0.479 24 R N -0.547 119.807 120.500 -0.244 0.000 2.091 24 R HA -0.489 3.690 4.340 -0.269 0.000 0.238 24 R C 1.581 177.799 176.300 -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 -0.296 119.840 120.200 -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 -0.391 7.904 8.360 -0.108 0.000 0.449 26 L N -1.534 119.619 121.223 -0.116 0.000 2.046 26 L HA -0.453 3.821 4.340 -0.111 0.000 0.208 26 L C 2.077 178.888 176.870 -0.097 0.000 1.077 26 L CA 3.111 57.870 54.840 -0.134 0.000 0.747 26 L CB -0.629 41.286 42.059 -0.240 0.000 0.896 26 L HN -0.293 7.857 8.230 -0.134 0.000 0.432 27 N N -0.529 118.120 118.700 -0.085 0.000 2.039 27 N HA -0.397 4.326 4.740 -0.029 0.000 0.193 27 N C 2.036 177.532 175.510 -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 38.649 38.487 -0.026 0.000 1.030 27 N HN 0.257 8.386 8.380 -0.103 0.189 0.422 28 E N -0.009 120.174 120.200 -0.029 0.000 2.077 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 0.989 28 E CA 2.866 59.259 56.400 -0.012 0.000 0.800 28 E CB -0.115 29.577 29.700 -0.013 0.000 0.746 28 E HN 0.421 8.642 8.360 -0.047 0.111 0.452 29 A N 0.018 122.820 122.820 -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 3.235 55.255 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 0.423 8.430 8.150 -0.040 0.120 0.444 30 L N -2.624 118.582 121.223 -0.028 0.000 2.046 30 L HA -0.474 3.852 4.340 -0.023 0.000 0.208 30 L C 2.535 179.401 176.870 -0.006 0.000 1.077 30 L CA 3.209 58.036 54.840 -0.021 0.000 0.747 30 L CB -0.372 41.673 42.059 -0.024 0.000 0.896 30 L HN 0.020 8.228 8.230 -0.037 0.000 0.432 31 E N -0.539 119.662 120.200 0.003 0.000 2.077 31 E HA -0.416 3.946 4.350 0.020 0.000 0.193 31 E C 2.660 179.267 176.600 0.011 0.000 0.989 31 E CA 3.199 59.609 56.400 0.016 0.000 0.800 31 E CB -0.141 29.578 29.700 0.030 0.000 0.746 31 E HN -0.259 8.035 8.360 -0.000 0.066 0.452 32 L N -0.108 121.117 121.223 0.005 0.000 2.017 32 L HA -0.358 3.987 4.340 0.007 0.000 0.208 32 L C 1.158 178.028 176.870 0.001 0.000 1.073 32 L CA 3.486 58.328 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 0.251 8.474 8.230 0.001 0.007 0.432 33 K N -1.243 119.154 120.400 -0.004 0.000 2.057 33 K HA -0.469 3.848 4.320 -0.005 0.000 0.207 33 K C 2.055 178.653 176.600 -0.003 0.000 1.049 33 K CA 3.728 60.012 56.287 -0.006 0.000 0.931 33 K CB -0.355 32.139 32.500 -0.011 0.000 0.714 33 K HN -0.547 7.699 8.250 -0.007 0.000 0.440 34 D N -0.468 119.931 120.400 -0.001 0.000 2.123 34 D HA -0.312 4.327 4.640 -0.002 0.000 0.196 34 D C 2.288 178.591 176.300 0.005 0.000 0.992 34 D CA 3.888 57.889 54.000 0.002 0.000 0.833 34 D CB -0.541 40.262 40.800 0.005 0.000 0.954 34 D HN -0.090 8.197 8.370 -0.001 0.083 0.455 35 A N -1.166 121.659 122.820 0.008 0.000 1.902 35 A HA -0.258 4.070 4.320 0.013 0.000 0.217 35 A C 1.741 179.329 177.584 0.006 0.000 1.181 35 A CA 2.876 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 -0.180 7.878 8.150 0.009 0.097 0.443 36 Q N -2.642 117.160 119.800 0.003 0.000 2.187 36 Q HA -0.181 4.160 4.340 0.002 0.000 0.199 36 Q C 2.682 178.682 176.000 0.000 0.000 0.957 36 Q CA 2.110 57.914 55.803 0.001 0.000 0.857 36 Q CB 0.378 29.116 28.738 -0.000 0.000 0.929 36 Q HN -0.592 7.591 8.270 0.003 0.089 0.453 37 A N -0.817 122.002 122.820 -0.001 0.000 2.015 37 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 37 A C 1.068 178.652 177.584 -0.000 0.000 1.163 37 A CA 1.726 53.762 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 8.305 8.150 -0.000 0.222 0.448 38 G N -2.567 106.234 108.800 0.002 0.000 2.807 38 G HA2 -0.161 3.800 3.960 0.002 0.000 0.207 38 G HA3 -0.161 3.802 3.960 0.005 0.000 0.207 38 G C -0.610 174.291 174.900 0.003 0.000 1.151 38 G CA -0.169 44.932 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 0.649 121.050 120.400 0.002 0.000 2.298 39 K HA -0.040 4.281 4.320 0.002 0.000 0.280 39 K C -0.004 176.597 176.600 0.001 0.000 1.032 39 K CA -0.044 56.244 56.287 0.001 0.000 0.958 39 K CB 0.673 33.173 32.500 0.001 0.000 0.978 39 K HN -0.499 7.507 8.250 0.001 0.245 0.472 40 E N 4.456 124.656 120.200 0.001 0.000 2.436 40 E HA 0.005 4.355 4.350 0.001 0.000 0.262 40 E C -0.994 175.606 176.600 -0.000 0.000 1.063 40 E CA -1.066 55.335 56.400 0.001 0.000 0.944 40 E CB -0.402 29.298 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 -0.153 4.266 4.420 -0.001 0.000 0.269 41 P C -0.758 176.541 177.300 -0.001 0.000 1.217 41 P CA 0.098 63.197 63.100 -0.001 0.000 0.783 41 P CB 0.481 32.180 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