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 2enf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCNECGK VFTQNSHLVR HRGIHTGEKP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.864 117.564 115.700 -0.000 0.000 2.713 2 S HA 0.619 5.088 4.470 -0.001 0.000 0.283 2 S C -0.515 174.084 174.600 -0.001 0.000 1.161 2 S CA -0.601 57.599 58.200 -0.000 0.000 0.999 2 S CB 2.416 65.616 63.200 -0.000 0.000 1.039 2 S HN 0.269 8.579 8.310 0.000 0.000 0.548 3 S N 0.097 115.796 115.700 -0.001 0.000 2.739 3 S HA 0.217 4.686 4.470 -0.001 0.000 0.306 3 S C 0.175 174.773 174.600 -0.002 0.000 1.115 3 S CA -0.623 57.576 58.200 -0.002 0.000 0.985 3 S CB 1.876 65.075 63.200 -0.002 0.000 1.133 3 S HN 0.634 8.943 8.310 -0.001 0.000 0.541 4 G N 1.022 109.821 108.800 -0.002 0.000 2.529 4 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.167 4 G HA3 -0.144 3.815 3.960 -0.003 0.000 0.167 4 G C -0.910 173.988 174.900 -0.003 0.000 1.615 4 G CA 0.392 45.490 45.100 -0.003 0.000 0.885 4 G HN 0.630 8.919 8.290 -0.002 0.000 0.394 5 S N -0.232 115.465 115.700 -0.004 0.000 3.549 5 S HA -0.366 4.100 4.470 -0.005 0.000 0.366 5 S C -1.529 173.068 174.600 -0.005 0.000 1.012 5 S CA 0.114 58.311 58.200 -0.005 0.000 1.141 5 S CB -0.174 63.023 63.200 -0.004 0.000 0.910 5 S HN 0.081 8.388 8.310 -0.004 0.000 0.471 6 S N 0.923 116.620 115.700 -0.005 0.000 2.745 6 S HA 0.149 4.615 4.470 -0.006 0.000 0.283 6 S C -0.462 174.134 174.600 -0.007 0.000 1.170 6 S CA -0.373 57.823 58.200 -0.006 0.000 1.119 6 S CB 0.099 63.296 63.200 -0.004 0.000 1.035 6 S HN -0.355 7.944 8.310 -0.005 0.007 0.483 7 G N 6.359 115.153 108.800 -0.009 0.000 3.162 7 G HA2 -0.037 3.915 3.960 -0.013 0.000 0.599 7 G HA3 -0.037 3.917 3.960 -0.011 0.000 0.599 7 G C -1.365 173.527 174.900 -0.013 0.000 1.335 7 G CA -0.457 44.636 45.100 -0.012 0.000 1.091 7 G HN -0.065 8.219 8.290 -0.009 0.000 0.570 8 T N 3.260 117.805 114.554 -0.016 0.000 2.833 8 T HA 0.075 4.416 4.350 -0.015 0.000 0.297 8 T C 0.437 175.125 174.700 -0.020 0.000 1.015 8 T CA -0.068 62.023 62.100 -0.016 0.000 0.963 8 T CB 0.621 69.480 68.868 -0.015 0.000 0.955 8 T HN -0.132 8.097 8.240 -0.017 0.000 0.449 9 G N 5.110 113.898 108.800 -0.021 0.000 3.168 9 G HA2 -0.291 3.654 3.960 -0.025 0.000 0.268 9 G HA3 -0.291 3.654 3.960 -0.025 0.000 0.268 9 G C -1.002 173.880 174.900 -0.029 0.000 0.800 9 G CA -0.098 44.987 45.100 -0.025 0.000 0.765 9 G HN 0.057 8.335 8.290 -0.019 0.000 0.368 10 E N 4.407 124.588 120.200 -0.031 0.000 2.191 10 E HA 0.131 4.461 4.350 -0.033 0.000 0.263 10 E C -0.496 176.079 176.600 -0.042 0.000 0.881 10 E CA -0.845 55.536 56.400 -0.032 0.000 0.757 10 E CB 1.567 31.253 29.700 -0.024 0.000 1.147 10 E HN 0.095 8.437 8.360 -0.030 0.000 0.414 11 K N 5.487 125.862 120.400 -0.042 0.000 2.380 11 K HA 0.063 4.336 4.320 -0.078 0.000 0.267 11 K C -0.569 175.978 176.600 -0.089 0.000 0.990 11 K CA -0.954 55.297 56.287 -0.060 0.000 0.946 11 K CB -0.743 31.744 32.500 -0.022 0.000 0.937 11 K HN 0.389 8.618 8.250 -0.036 0.000 0.491 12 P HA -0.054 4.259 4.420 -0.178 0.000 0.234 12 P C -1.558 175.576 177.300 -0.276 0.000 1.167 12 P CA 0.913 63.818 63.100 -0.324 0.000 0.763 12 P CB 0.369 31.732 31.700 -0.561 0.000 0.835 13 Y N -1.418 118.919 120.300 0.062 0.000 2.555 13 Y HA 0.208 4.808 4.550 0.083 0.000 0.326 13 Y C -1.777 174.207 175.900 0.139 0.000 0.984 13 Y CA -2.757 55.405 58.100 0.103 0.000 1.298 13 Y CB 0.015 38.553 38.460 0.130 0.000 1.094 13 Y HN -0.247 7.923 8.280 -0.064 0.073 0.500 14 K N 2.624 123.178 120.400 0.256 0.000 2.385 14 K HA 0.604 5.246 4.320 0.197 -0.204 0.248 14 K C -1.474 175.236 176.600 0.183 0.000 0.955 14 K CA -2.169 54.226 56.287 0.181 0.000 0.816 14 K CB 3.760 36.310 32.500 0.083 0.000 1.250 14 K HN -0.095 8.297 8.250 0.237 0.000 0.434 15 C N 3.971 123.379 119.300 0.180 0.000 2.463 15 C HA 0.234 4.795 4.460 0.170 0.000 0.380 15 C C 0.567 175.603 174.990 0.078 0.000 1.264 15 C CA -1.267 57.854 59.018 0.172 0.000 2.161 15 C CB 1.746 29.661 27.740 0.292 0.000 2.515 15 C HN 0.681 8.956 8.230 0.151 0.045 0.565 16 N N 5.014 123.730 118.700 0.026 0.000 2.415 16 N HA -0.011 4.735 4.740 0.010 0.000 0.174 16 N C 0.708 176.181 175.510 -0.063 0.000 1.048 16 N CA 1.881 54.925 53.050 -0.009 0.000 0.895 16 N CB 0.467 38.949 38.487 -0.009 0.000 1.036 16 N HN 0.381 8.774 8.380 0.022 0.000 0.449 17 E N -0.388 119.702 120.200 -0.184 0.000 2.023 17 E HA -0.213 4.000 4.350 -0.230 0.000 0.196 17 E C 0.701 177.228 176.600 -0.122 0.000 1.003 17 E CA 2.091 58.275 56.400 -0.360 0.000 0.809 17 E CB 0.022 28.928 29.700 -1.323 0.000 0.755 17 E HN -0.246 8.002 8.360 -0.187 0.000 0.449 18 C N -4.571 114.739 119.300 0.016 0.000 2.378 18 C HA 0.226 4.766 4.460 0.132 0.000 0.389 18 C C -0.126 174.923 174.990 0.099 0.000 1.394 18 C CA -0.701 58.416 59.018 0.164 0.000 2.275 18 C CB 1.947 29.896 27.740 0.349 0.000 2.567 18 C HN -0.636 7.594 8.230 -0.001 0.000 0.556 19 G N 1.563 110.422 108.800 0.099 0.000 2.459 19 G HA2 -0.265 3.958 3.960 0.040 0.000 0.273 19 G HA3 -0.265 3.712 3.960 0.029 0.000 0.273 19 G C -1.535 173.360 174.900 -0.008 0.000 1.070 19 G CA -0.269 44.856 45.100 0.042 0.000 1.287 19 G HN -0.166 8.218 8.290 0.157 0.000 0.642 20 K N 1.596 121.973 120.400 -0.039 0.000 2.502 20 K HA 0.386 4.578 4.320 -0.214 0.000 0.257 20 K C -1.717 174.728 176.600 -0.258 0.000 0.938 20 K CA -1.370 54.782 56.287 -0.225 0.000 0.819 20 K CB 4.287 36.543 32.500 -0.407 0.000 1.333 20 K HN -0.271 8.077 8.250 0.035 -0.077 0.434 21 V N -1.420 118.241 119.914 -0.423 0.000 3.193 21 V HA 1.049 5.397 4.120 0.024 -0.214 0.320 21 V C -0.543 175.132 176.094 -0.699 0.000 1.112 21 V CA -3.051 59.086 62.300 -0.271 0.000 1.026 21 V CB 2.495 34.250 31.823 -0.113 0.000 1.128 21 V HN 0.106 8.037 8.190 -0.433 0.000 0.452 22 F N -2.131 117.872 119.950 0.089 0.000 2.654 22 F HA 0.291 4.874 4.527 0.094 0.000 0.308 22 F C -0.186 175.689 175.800 0.126 0.000 1.108 22 F CA -0.205 57.863 58.000 0.113 0.000 0.957 22 F CB 3.156 42.241 39.000 0.141 0.000 1.309 22 F HN -0.385 8.067 8.300 0.253 0.000 0.446 23 T N -0.058 114.653 114.554 0.263 0.000 2.915 23 T HA -0.215 4.208 4.350 0.120 0.000 0.269 23 T C -0.062 174.732 174.700 0.156 0.000 1.071 23 T CA 1.927 64.114 62.100 0.145 0.000 1.132 23 T CB 0.315 69.224 68.868 0.069 0.000 0.878 23 T HN 0.340 8.757 8.240 0.295 0.000 0.479 24 Q N -2.710 117.173 119.800 0.138 0.000 2.495 24 Q HA 0.129 4.576 4.340 0.178 0.000 0.287 24 Q C -0.783 175.212 176.000 -0.009 0.000 1.078 24 Q CA -1.611 54.230 55.803 0.063 0.000 0.793 24 Q CB 2.541 31.194 28.738 -0.142 0.000 1.459 24 Q HN -0.710 7.636 8.270 0.173 0.028 0.422 25 N N 1.915 120.462 118.700 -0.254 0.000 2.135 25 N HA -0.185 4.150 4.740 -0.675 0.000 0.186 25 N C 1.912 177.263 175.510 -0.265 0.000 1.027 25 N CA 2.851 55.589 53.050 -0.520 0.000 0.849 25 N CB -0.356 37.716 38.487 -0.691 0.000 1.002 25 N HN 0.543 8.815 8.380 -0.179 0.000 0.425 26 S N -0.561 115.039 115.700 -0.165 0.000 2.378 26 S HA -0.310 4.102 4.470 -0.098 0.000 0.229 26 S C 1.919 176.494 174.600 -0.042 0.000 1.052 26 S CA 4.032 62.182 58.200 -0.082 0.000 1.084 26 S CB -0.417 62.767 63.200 -0.027 0.000 0.950 26 S HN 0.334 8.547 8.310 -0.161 0.000 0.440 27 H N 0.225 119.180 119.070 -0.191 0.000 2.290 27 H HA -0.295 4.148 4.556 -0.189 0.000 0.298 27 H C 2.329 177.244 175.328 -0.689 0.000 1.087 27 H CA 2.496 58.376 56.048 -0.281 0.000 1.291 27 H CB -0.082 29.619 29.762 -0.101 0.000 1.369 27 H HN -0.200 8.100 8.280 0.031 -0.002 0.492 28 L N -0.429 120.352 121.223 -0.737 0.000 1.997 28 L HA -0.398 2.493 4.340 -2.414 0.000 0.216 28 L C 1.246 177.860 176.870 -0.426 0.000 1.074 28 L CA 3.217 57.461 54.840 -0.993 0.000 0.763 28 L CB -0.516 41.358 42.059 -0.309 0.000 0.890 28 L HN -0.788 7.213 8.230 -0.380 0.000 0.434 29 V N -0.795 118.971 119.914 -0.247 0.000 2.252 29 V HA -0.623 3.442 4.120 -0.091 0.000 0.249 29 V C 2.131 178.155 176.094 -0.116 0.000 1.056 29 V CA 4.699 66.918 62.300 -0.134 0.000 1.022 29 V CB -0.428 31.329 31.823 -0.110 0.000 0.641 29 V HN -0.205 7.834 8.190 -0.251 0.000 0.445 30 R N -2.798 117.618 120.500 -0.140 0.000 2.096 30 R HA -0.389 3.901 4.340 -0.084 0.000 0.240 30 R C 2.793 179.042 176.300 -0.085 0.000 1.139 30 R CA 2.515 58.550 56.100 -0.108 0.000 0.952 30 R CB -1.087 29.140 30.300 -0.122 0.000 0.854 30 R HN -0.582 7.590 8.270 -0.163 0.000 0.436 31 H N 1.589 120.537 119.070 -0.203 0.000 2.289 31 H HA -0.268 4.272 4.556 -0.027 0.000 0.296 31 H C 1.911 177.253 175.328 0.023 0.000 1.091 31 H CA 3.370 59.379 56.048 -0.065 0.000 1.274 31 H CB -0.036 29.729 29.762 0.004 0.000 1.364 31 H HN -0.231 7.861 8.280 -0.189 0.075 0.490 32 R N -1.281 119.141 120.500 -0.131 0.000 2.244 32 R HA -0.447 3.922 4.340 0.048 0.000 0.252 32 R C 2.248 178.481 176.300 -0.112 0.000 1.177 32 R CA 3.419 59.482 56.100 -0.062 0.000 1.004 32 R CB -0.480 29.834 30.300 0.024 0.000 0.873 32 R HN -0.222 8.067 8.270 0.031 0.000 0.469 33 G N -0.352 108.367 108.800 -0.136 0.000 2.503 33 G HA2 -0.295 3.621 3.960 -0.073 0.000 0.221 33 G HA3 -0.295 3.664 3.960 -0.101 -0.060 0.221 33 G C 0.813 175.624 174.900 -0.150 0.000 1.131 33 G CA 1.847 46.880 45.100 -0.111 0.000 0.756 33 G HN -0.282 7.748 8.290 -0.127 0.183 0.572 34 I N -5.257 115.149 120.570 -0.274 0.000 2.493 34 I HA -0.301 3.743 4.170 -0.210 0.000 0.254 34 I C 0.785 176.692 176.117 -0.351 0.000 1.160 34 I CA 2.607 63.709 61.300 -0.331 0.000 1.445 34 I CB -0.111 37.618 38.000 -0.452 0.000 1.086 34 I HN -0.016 7.859 8.210 -0.350 0.125 0.433 35 H N -0.549 118.429 119.070 -0.153 0.000 2.399 35 H HA 0.172 4.690 4.556 -0.064 0.000 0.300 35 H C 0.791 176.082 175.328 -0.061 0.000 1.048 35 H CA 1.686 57.681 56.048 -0.089 0.000 1.370 35 H CB 1.061 30.775 29.762 -0.080 0.000 1.428 35 H HN -0.099 7.868 8.280 -0.259 0.158 0.534 36 T N -1.534 113.050 114.554 0.051 0.000 2.849 36 T HA -0.391 3.975 4.350 0.027 0.000 0.289 36 T C 0.841 175.542 174.700 0.001 0.000 1.010 36 T CA 1.807 63.917 62.100 0.016 0.000 1.161 36 T CB 0.147 69.010 68.868 -0.008 0.000 0.989 36 T HN -0.139 8.016 8.240 0.038 0.107 0.523 37 G N 3.298 112.102 108.800 0.007 0.000 2.296 37 G HA2 -0.274 3.688 3.960 0.003 0.000 0.282 37 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.282 37 G C -0.518 174.381 174.900 -0.002 0.000 1.014 37 G CA 0.638 45.738 45.100 0.000 0.000 0.812 37 G HN 0.277 8.575 8.290 0.012 0.000 0.508 38 E N 0.456 120.660 120.200 0.007 0.000 2.675 38 E HA 0.161 4.508 4.350 -0.005 0.000 0.236 38 E C -0.945 175.670 176.600 0.025 0.000 1.059 38 E CA -1.895 54.506 56.400 0.001 0.000 0.775 38 E CB 0.601 30.283 29.700 -0.030 0.000 1.356 38 E HN -0.059 8.213 8.360 0.023 0.101 0.403 39 K N 1.031 121.443 120.400 0.020 0.000 3.311 39 K HA -0.291 4.041 4.320 0.020 0.000 0.270 39 K C -2.345 174.281 176.600 0.044 0.000 0.927 39 K CA 0.142 56.445 56.287 0.028 0.000 0.706 39 K CB -1.385 31.131 32.500 0.027 0.000 1.418 39 K HN 0.357 8.614 8.250 0.012 0.000 0.459 40 P HA -0.014 4.440 4.420 0.057 0.000 0.268 40 P C -0.767 176.547 177.300 0.024 0.000 1.282 40 P CA 0.018 63.141 63.100 0.038 0.000 0.880 40 P CB -0.517 31.199 31.700 0.027 0.000 0.971 41 S N 5.406 121.120 115.700 0.024 0.000 2.516 41 S HA 0.147 4.624 4.470 0.012 0.000 0.268 41 S C 0.411 175.014 174.600 0.005 0.000 1.251 41 S CA -1.139 57.070 58.200 0.015 0.000 1.153 41 S CB 0.324 63.536 63.200 0.020 0.000 1.009 41 S HN -0.251 8.080 8.310 0.035 0.000 0.479 42 G N 4.673 113.472 108.800 -0.001 0.000 2.554 42 G HA2 0.011 3.961 3.960 -0.016 0.000 0.238 42 G HA3 0.011 3.967 3.960 -0.006 0.000 0.238 42 G C -1.287 173.611 174.900 -0.003 0.000 1.259 42 G CA -1.052 44.043 45.100 -0.007 0.000 0.843 42 G HN 0.045 8.336 8.290 0.001 0.000 0.582 43 P HA 0.213 4.634 4.420 0.002 0.000 0.282 43 P C -0.903 176.398 177.300 0.001 0.000 1.286 43 P CA -0.567 62.532 63.100 -0.000 0.000 0.777 43 P CB 1.450 33.149 31.700 -0.001 0.000 1.184 44 S N -2.757 112.944 115.700 0.002 0.000 2.566 44 S HA 0.039 4.510 4.470 0.003 0.000 0.234 44 S C 0.136 174.737 174.600 0.003 0.000 1.075 44 S CA 0.874 59.076 58.200 0.003 0.000 0.926 44 S CB 0.359 63.561 63.200 0.003 0.000 0.811 44 S HN -0.084 8.227 8.310 0.003 0.000 0.518 45 S N 1.234 116.936 115.700 0.003 0.000 2.489 45 S HA 0.248 4.720 4.470 0.003 0.000 0.291 45 S C -0.671 173.931 174.600 0.003 0.000 1.151 45 S CA -0.426 57.776 58.200 0.003 0.000 1.082 45 S CB 0.428 63.630 63.200 0.003 0.000 1.019 45 S HN -0.416 7.896 8.310 0.003 0.000 0.492 46 G N 0.000 108.802 108.800 0.004 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 46 G CA 0.000 45.103 45.100 0.005 0.000 0.502 46 G HN 0.000 8.292 8.290 0.004 0.000 0.925