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 2ep2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYECSICGK SFTKKSQLHV HQQIHTGEKP 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 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -1.354 114.345 115.700 -0.002 0.000 2.596 2 S HA 0.158 4.626 4.470 -0.002 0.000 0.270 2 S C -1.755 172.843 174.600 -0.003 0.000 1.155 2 S CA 0.398 58.596 58.200 -0.003 0.000 0.827 2 S CB 2.220 65.418 63.200 -0.004 0.000 1.130 2 S HN 0.328 8.637 8.310 -0.002 0.000 0.467 3 S N 0.752 116.451 115.700 -0.003 0.000 2.474 3 S HA 0.265 4.733 4.470 -0.003 0.000 0.320 3 S C -0.220 174.377 174.600 -0.004 0.000 1.067 3 S CA -0.497 57.701 58.200 -0.003 0.000 1.127 3 S CB -0.372 62.826 63.200 -0.003 0.000 0.971 3 S HN 0.284 8.592 8.310 -0.003 0.000 0.472 4 G N 5.407 114.204 108.800 -0.005 0.000 3.858 4 G HA2 -0.095 3.862 3.960 -0.005 0.000 0.114 4 G HA3 -0.095 3.861 3.960 -0.006 0.000 0.114 4 G C -1.077 173.819 174.900 -0.006 0.000 1.120 4 G CA 0.272 45.369 45.100 -0.005 0.000 1.226 4 G HN 0.227 8.514 8.290 -0.005 0.000 0.471 5 S N 0.152 115.848 115.700 -0.007 0.000 2.481 5 S HA 0.085 4.551 4.470 -0.007 0.000 0.243 5 S C -0.766 173.829 174.600 -0.008 0.000 1.152 5 S CA -0.596 57.600 58.200 -0.008 0.000 1.168 5 S CB 0.716 63.911 63.200 -0.009 0.000 0.835 5 S HN -0.209 8.096 8.310 -0.007 0.000 0.474 6 S N 1.441 117.137 115.700 -0.007 0.000 2.593 6 S HA 0.006 4.472 4.470 -0.007 0.000 0.269 6 S C 1.247 175.843 174.600 -0.007 0.000 1.334 6 S CA 1.458 59.654 58.200 -0.006 0.000 1.015 6 S CB 0.413 63.610 63.200 -0.005 0.000 0.912 6 S HN -0.601 7.623 8.310 -0.006 0.082 0.541 7 G N 2.996 111.791 108.800 -0.007 0.000 2.370 7 G HA2 -0.186 3.770 3.960 -0.008 0.000 0.295 7 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.295 7 G C -0.286 174.609 174.900 -0.008 0.000 1.045 7 G CA 0.490 45.586 45.100 -0.007 0.000 1.199 7 G HN 0.552 8.838 8.290 -0.007 0.000 0.513 8 T N 0.666 115.215 114.554 -0.010 0.000 3.174 8 T HA 0.002 4.346 4.350 -0.010 0.000 0.252 8 T C -0.399 174.294 174.700 -0.013 0.000 0.984 8 T CA 0.746 62.839 62.100 -0.011 0.000 1.113 8 T CB 2.053 70.914 68.868 -0.011 0.000 1.088 8 T HN -0.256 7.978 8.240 -0.010 0.000 0.442 9 G N 1.227 110.018 108.800 -0.015 0.000 2.441 9 G HA2 -0.249 3.698 3.960 -0.021 0.000 0.139 9 G HA3 -0.249 3.699 3.960 -0.020 0.000 0.139 9 G C -0.891 173.996 174.900 -0.022 0.000 1.067 9 G CA -0.537 44.551 45.100 -0.019 0.000 0.766 9 G HN -0.269 8.013 8.290 -0.014 0.000 0.484 10 E N -0.606 119.583 120.200 -0.019 0.000 2.516 10 E HA -0.201 4.139 4.350 -0.017 0.000 0.270 10 E C 0.038 176.625 176.600 -0.021 0.000 1.130 10 E CA 0.437 56.827 56.400 -0.017 0.000 1.023 10 E CB 0.580 30.272 29.700 -0.012 0.000 1.004 10 E HN -0.137 8.213 8.360 -0.016 0.000 0.463 11 K N 1.212 121.607 120.400 -0.009 0.000 2.606 11 K HA -0.227 4.090 4.320 -0.005 0.000 0.279 11 K C -0.758 175.809 176.600 -0.054 0.000 0.961 11 K CA 0.390 56.678 56.287 0.001 0.000 1.002 11 K CB -0.215 32.324 32.500 0.065 0.000 0.871 11 K HN 0.271 8.516 8.250 -0.009 0.000 0.508 12 P HA -0.110 4.148 4.420 -0.270 0.000 0.226 12 P C -1.234 175.746 177.300 -0.534 0.000 1.153 12 P CA 1.086 63.931 63.100 -0.425 0.000 0.777 12 P CB 0.798 32.089 31.700 -0.681 0.000 0.794 13 Y N -1.584 118.773 120.300 0.095 0.000 2.376 13 Y HA 0.185 4.804 4.550 0.115 0.000 0.326 13 Y C -2.243 173.768 175.900 0.183 0.000 0.970 13 Y CA -1.772 56.410 58.100 0.137 0.000 1.248 13 Y CB 0.867 39.422 38.460 0.159 0.000 1.117 13 Y HN -0.763 7.478 8.280 0.025 0.053 0.476 14 E N 4.395 124.750 120.200 0.258 0.000 2.218 14 E HA 0.478 5.107 4.350 0.254 -0.127 0.263 14 E C -1.645 175.090 176.600 0.226 0.000 0.879 14 E CA -2.007 54.522 56.400 0.216 0.000 0.762 14 E CB 3.289 33.054 29.700 0.109 0.000 1.166 14 E HN 0.226 8.710 8.360 0.207 0.000 0.415 15 C N 5.950 125.425 119.300 0.291 0.000 2.689 15 C HA 0.092 4.709 4.460 0.262 0.000 0.409 15 C C 0.017 175.105 174.990 0.164 0.000 1.293 15 C CA 0.519 59.708 59.018 0.284 0.000 2.136 15 C CB 0.813 28.839 27.740 0.477 0.000 2.719 15 C HN 0.429 8.766 8.230 0.343 0.099 0.644 16 S N 4.083 119.848 115.700 0.109 0.000 2.497 16 S HA 0.107 4.608 4.470 0.052 0.000 0.221 16 S C 0.367 174.966 174.600 -0.002 0.000 1.037 16 S CA 2.115 60.344 58.200 0.048 0.000 0.920 16 S CB 0.566 63.786 63.200 0.034 0.000 0.800 16 S HN 0.412 8.791 8.310 0.116 0.000 0.505 17 I N 2.028 122.565 120.570 -0.055 0.000 2.142 17 I HA -0.392 3.690 4.170 -0.146 0.000 0.240 17 I C 1.222 177.237 176.117 -0.169 0.000 1.078 17 I CA 2.415 63.593 61.300 -0.202 0.000 1.343 17 I CB 0.442 38.118 38.000 -0.540 0.000 1.046 17 I HN -0.046 8.155 8.210 -0.016 0.000 0.405 18 C N -4.124 115.120 119.300 -0.093 0.000 2.487 18 C HA 0.213 4.671 4.460 -0.004 0.000 0.311 18 C C 0.684 175.715 174.990 0.068 0.000 1.367 18 C CA -0.348 58.690 59.018 0.034 0.000 1.865 18 C CB 2.048 29.911 27.740 0.205 0.000 2.277 18 C HN -0.117 8.092 8.230 -0.035 0.000 0.521 19 G N 0.144 109.006 108.800 0.104 0.000 2.159 19 G HA2 -0.309 3.883 3.960 0.074 0.000 0.170 19 G HA3 -0.309 3.679 3.960 0.046 0.000 0.170 19 G C -0.514 174.422 174.900 0.061 0.000 1.007 19 G CA -0.451 44.693 45.100 0.073 0.000 0.672 19 G HN -0.175 8.212 8.290 0.161 0.000 0.507 20 K N 0.203 120.656 120.400 0.089 0.000 2.156 20 K HA -0.036 4.215 4.320 -0.113 0.000 0.242 20 K C -1.222 175.328 176.600 -0.082 0.000 1.033 20 K CA 0.125 56.371 56.287 -0.069 0.000 0.878 20 K CB 0.781 33.170 32.500 -0.185 0.000 1.057 20 K HN -0.560 7.801 8.250 0.185 0.000 0.505 21 S N -2.208 113.264 115.700 -0.379 0.000 2.549 21 S HA 0.730 5.396 4.470 0.090 -0.142 0.280 21 S C -1.484 172.764 174.600 -0.586 0.000 1.109 21 S CA -1.267 56.803 58.200 -0.217 0.000 0.905 21 S CB 2.620 65.755 63.200 -0.108 0.000 1.081 21 S HN -0.021 7.933 8.310 -0.594 0.000 0.477 22 F N 0.338 120.327 119.950 0.065 0.000 2.581 22 F HA 0.285 4.826 4.527 0.024 0.000 0.311 22 F C 0.151 176.054 175.800 0.172 0.000 1.113 22 F CA -0.497 57.543 58.000 0.067 0.000 0.935 22 F CB 3.859 42.873 39.000 0.024 0.000 1.232 22 F HN 0.751 9.283 8.300 0.386 0.000 0.445 23 T N -1.185 113.530 114.554 0.267 0.000 3.088 23 T HA -0.211 4.305 4.350 0.277 0.000 0.259 23 T C -0.270 174.594 174.700 0.273 0.000 1.122 23 T CA 0.930 63.178 62.100 0.247 0.000 1.095 23 T CB 0.282 69.225 68.868 0.125 0.000 0.930 23 T HN 0.195 8.551 8.240 0.195 0.000 0.508 24 K N 2.088 122.585 120.400 0.161 0.000 2.483 24 K HA 0.245 4.561 4.320 -0.007 0.000 0.256 24 K C -0.313 176.063 176.600 -0.374 0.000 0.961 24 K CA -1.063 55.197 56.287 -0.045 0.000 0.873 24 K CB 1.153 33.638 32.500 -0.025 0.000 1.107 24 K HN -0.598 7.730 8.250 0.211 0.049 0.432 25 K N 5.712 125.546 120.400 -0.943 0.000 2.049 25 K HA -0.559 2.693 4.320 -1.780 0.000 0.219 25 K C 1.071 177.244 176.600 -0.710 0.000 1.056 25 K CA 4.519 60.043 56.287 -1.272 0.000 0.946 25 K CB -0.172 31.690 32.500 -1.064 0.000 0.723 25 K HN 0.678 8.441 8.250 -0.812 0.000 0.453 26 S N -1.050 114.310 115.700 -0.567 0.000 2.378 26 S HA -0.412 3.695 4.470 -0.605 0.000 0.229 26 S C 2.014 176.445 174.600 -0.281 0.000 1.052 26 S CA 3.912 61.853 58.200 -0.432 0.000 1.084 26 S CB -0.742 62.304 63.200 -0.257 0.000 0.950 26 S HN 0.255 8.271 8.310 -0.490 0.000 0.440 27 Q N -0.235 119.427 119.800 -0.231 0.000 2.096 27 Q HA -0.318 3.951 4.340 -0.119 0.000 0.208 27 Q C 2.468 178.162 176.000 -0.510 0.000 0.993 27 Q CA 2.690 58.371 55.803 -0.203 0.000 0.862 27 Q CB -0.706 28.047 28.738 0.026 0.000 0.915 27 Q HN -0.358 7.712 8.270 -0.211 0.073 0.416 28 L N 0.392 121.227 121.223 -0.647 0.000 2.017 28 L HA -0.385 3.047 4.340 -1.512 0.000 0.208 28 L C 1.438 178.181 176.870 -0.212 0.000 1.073 28 L CA 3.030 57.448 54.840 -0.704 0.000 0.745 28 L CB -0.521 41.373 42.059 -0.275 0.000 0.894 28 L HN -0.353 7.519 8.230 -0.464 0.079 0.432 29 H N -0.753 118.158 119.070 -0.264 0.000 2.289 29 H HA -0.390 4.090 4.556 -0.127 0.000 0.294 29 H C 2.779 178.014 175.328 -0.156 0.000 1.095 29 H CA 3.099 59.047 56.048 -0.165 0.000 1.256 29 H CB 0.110 29.788 29.762 -0.139 0.000 1.359 29 H HN -0.385 7.916 8.280 0.035 0.000 0.487 30 V N -1.778 118.124 119.914 -0.020 0.000 2.343 30 V HA -0.416 3.866 4.120 -0.045 -0.189 0.247 30 V C 2.572 178.608 176.094 -0.096 0.000 1.051 30 V CA 3.746 66.012 62.300 -0.056 0.000 1.036 30 V CB 0.155 31.950 31.823 -0.046 0.000 0.654 30 V HN -0.136 8.035 8.190 -0.032 0.000 0.451 31 H N 0.956 119.882 119.070 -0.240 0.000 2.289 31 H HA -0.424 4.041 4.556 -0.152 0.000 0.296 31 H C 2.095 177.285 175.328 -0.229 0.000 1.091 31 H CA 3.708 59.611 56.048 -0.240 0.000 1.274 31 H CB -0.164 29.328 29.762 -0.450 0.000 1.364 31 H HN 0.136 8.265 8.280 -0.148 0.063 0.490 32 Q N -1.865 117.667 119.800 -0.446 0.000 2.224 32 Q HA -0.481 3.667 4.340 -0.319 0.000 0.213 32 Q C 2.956 178.750 176.000 -0.344 0.000 0.998 32 Q CA 3.225 58.825 55.803 -0.338 0.000 0.895 32 Q CB -0.435 28.240 28.738 -0.104 0.000 0.926 32 Q HN 0.427 8.579 8.270 -0.198 0.000 0.417 33 Q N -0.505 119.133 119.800 -0.270 0.000 2.096 33 Q HA -0.377 3.884 4.340 -0.132 0.000 0.208 33 Q C 2.385 178.237 176.000 -0.245 0.000 0.993 33 Q CA 2.619 58.307 55.803 -0.191 0.000 0.862 33 Q CB -0.376 28.284 28.738 -0.131 0.000 0.915 33 Q HN -0.434 7.564 8.270 -0.231 0.133 0.416 34 I N -2.082 118.253 120.570 -0.392 0.000 2.367 34 I HA -0.382 3.665 4.170 -0.206 0.000 0.256 34 I C 0.855 176.766 176.117 -0.344 0.000 1.132 34 I CA 2.130 63.201 61.300 -0.382 0.000 1.397 34 I CB 0.340 38.060 38.000 -0.467 0.000 1.074 34 I HN 0.008 7.858 8.210 -0.432 0.100 0.435 35 H N -2.281 116.703 119.070 -0.144 0.000 2.727 35 H HA 0.208 4.727 4.556 -0.062 0.000 0.312 35 H C 0.296 175.583 175.328 -0.069 0.000 1.204 35 H CA -1.043 54.949 56.048 -0.094 0.000 1.122 35 H CB -1.612 28.087 29.762 -0.106 0.000 1.453 35 H HN -0.240 7.506 8.280 -0.593 0.179 0.514 36 T N -0.060 114.495 114.554 0.002 0.000 3.242 36 T HA 0.124 4.477 4.350 0.004 0.000 0.253 36 T C -0.297 174.404 174.700 0.002 0.000 0.946 36 T CA -0.515 61.582 62.100 -0.005 0.000 0.944 36 T CB -0.111 68.738 68.868 -0.031 0.000 1.122 36 T HN -0.461 7.657 8.240 -0.039 0.099 0.546 37 G N 1.342 110.153 108.800 0.019 0.000 2.522 37 G HA2 0.052 4.016 3.960 0.007 0.000 0.177 37 G HA3 0.052 4.022 3.960 0.016 0.000 0.177 37 G C -0.964 173.947 174.900 0.018 0.000 1.298 37 G CA 0.460 45.569 45.100 0.015 0.000 0.670 37 G HN -0.103 8.129 8.290 0.038 0.081 0.664 38 E N 2.130 122.346 120.200 0.027 0.000 2.480 38 E HA -0.178 4.180 4.350 0.014 0.000 0.258 38 E C -0.974 175.633 176.600 0.011 0.000 0.984 38 E CA 0.976 57.388 56.400 0.019 0.000 0.930 38 E CB 0.167 29.881 29.700 0.023 0.000 0.936 38 E HN -0.010 8.373 8.360 0.039 0.000 0.466 39 K N 4.166 124.569 120.400 0.005 0.000 2.371 39 K HA 0.372 4.692 4.320 -0.001 0.000 0.251 39 K C -1.370 175.229 176.600 -0.002 0.000 0.934 39 K CA -2.467 53.821 56.287 0.000 0.000 0.798 39 K CB 0.495 32.995 32.500 0.000 0.000 1.204 39 K HN -0.039 8.215 8.250 0.005 0.000 0.427 40 P HA -0.068 4.349 4.420 -0.005 0.000 0.221 40 P C -0.581 176.717 177.300 -0.004 0.000 1.150 40 P CA 0.537 63.634 63.100 -0.005 0.000 0.800 40 P CB 0.212 31.907 31.700 -0.008 0.000 0.787 41 S N -0.156 115.542 115.700 -0.003 0.000 2.523 41 S HA 0.030 4.499 4.470 -0.003 0.000 0.275 41 S C 0.163 174.762 174.600 -0.002 0.000 1.281 41 S CA -0.464 57.735 58.200 -0.003 0.000 1.050 41 S CB 1.133 64.331 63.200 -0.003 0.000 0.937 41 S HN -0.590 7.686 8.310 -0.004 0.032 0.492 42 G N 2.583 111.382 108.800 -0.001 0.000 2.610 42 G HA2 0.233 4.193 3.960 -0.000 0.000 0.215 42 G HA3 0.233 4.192 3.960 -0.000 0.000 0.215 42 G C -1.698 173.201 174.900 -0.001 0.000 1.243 42 G CA -0.047 45.053 45.100 -0.001 0.000 0.847 42 G HN 0.422 8.711 8.290 -0.001 0.000 0.560 43 P HA 0.155 4.574 4.420 -0.001 0.000 0.271 43 P C -0.959 176.340 177.300 -0.001 0.000 1.216 43 P CA -0.504 62.596 63.100 -0.001 0.000 0.776 43 P CB 0.759 32.459 31.700 -0.001 0.000 0.881 44 S N 4.352 120.051 115.700 -0.001 0.000 2.405 44 S HA 0.013 4.482 4.470 -0.002 0.000 0.291 44 S C 0.467 175.066 174.600 -0.002 0.000 1.137 44 S CA -0.440 57.759 58.200 -0.002 0.000 1.061 44 S CB 0.023 63.222 63.200 -0.002 0.000 1.001 44 S HN -0.066 8.243 8.310 -0.001 0.000 0.507 45 S N 5.953 121.652 115.700 -0.002 0.000 2.554 45 S HA -0.104 4.365 4.470 -0.002 0.000 0.290 45 S C 1.138 175.737 174.600 -0.002 0.000 1.309 45 S CA 0.211 58.410 58.200 -0.002 0.000 1.047 45 S CB 0.746 63.944 63.200 -0.002 0.000 0.828 45 S HN 0.351 8.660 8.310 -0.002 0.000 0.509 46 G N 0.000 108.799 108.800 -0.002 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 46 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 46 G HN 0.000 8.289 8.290 -0.002 0.000 0.925