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 2ep3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYRCAECGK AFTDRSNLFT HQKIHTGEKP 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 3.960 3.960 -0.000 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 -0.000 0.000 0.502 2 S N 0.628 116.328 115.700 -0.001 0.000 2.930 2 S HA 0.125 4.595 4.470 -0.001 0.000 0.257 2 S C -0.268 174.331 174.600 -0.002 0.000 1.208 2 S CA -0.402 57.797 58.200 -0.001 0.000 1.233 2 S CB -0.405 62.794 63.200 -0.002 0.000 0.900 2 S HN 0.021 8.330 8.310 -0.001 0.000 0.472 3 S N 2.020 117.720 115.700 -0.001 0.000 2.655 3 S HA 0.114 4.583 4.470 -0.002 0.000 0.265 3 S C 0.298 174.897 174.600 -0.002 0.000 1.240 3 S CA 0.285 58.484 58.200 -0.001 0.000 0.986 3 S CB 0.850 64.050 63.200 -0.000 0.000 0.985 3 S HN -0.451 7.742 8.310 -0.001 0.116 0.562 4 G N -0.453 108.346 108.800 -0.002 0.000 2.386 4 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.302 4 G HA3 -0.014 3.945 3.960 -0.003 0.000 0.302 4 G C -1.011 173.887 174.900 -0.003 0.000 1.629 4 G CA -0.257 44.842 45.100 -0.002 0.000 0.917 4 G HN -0.380 7.909 8.290 -0.002 0.000 0.676 5 S N 0.273 115.971 115.700 -0.003 0.000 2.371 5 S HA 0.006 4.473 4.470 -0.006 0.000 0.219 5 S C 0.123 174.719 174.600 -0.008 0.000 1.040 5 S CA 0.511 58.708 58.200 -0.005 0.000 0.958 5 S CB 0.509 63.709 63.200 -0.002 0.000 0.860 5 S HN -0.016 8.293 8.310 -0.002 0.000 0.487 6 S N 1.105 116.801 115.700 -0.007 0.000 2.737 6 S HA -0.300 4.164 4.470 -0.010 0.000 0.315 6 S C 0.541 175.135 174.600 -0.009 0.000 1.236 6 S CA 1.122 59.316 58.200 -0.008 0.000 1.093 6 S CB -0.258 62.938 63.200 -0.007 0.000 0.832 6 S HN -0.359 7.948 8.310 -0.005 0.000 0.507 7 G N 6.056 114.849 108.800 -0.012 0.000 2.302 7 G HA2 -0.071 3.883 3.960 -0.010 0.000 0.108 7 G HA3 -0.071 3.882 3.960 -0.011 0.000 0.108 7 G C 0.491 175.382 174.900 -0.015 0.000 0.930 7 G CA 0.558 45.651 45.100 -0.012 0.000 1.168 7 G HN -0.172 8.110 8.290 -0.013 0.000 0.398 8 T N 4.769 119.313 114.554 -0.018 0.000 2.684 8 T HA -0.296 4.042 4.350 -0.019 0.000 0.267 8 T C 0.477 175.162 174.700 -0.025 0.000 1.032 8 T CA 2.857 64.943 62.100 -0.022 0.000 1.155 8 T CB 0.076 68.927 68.868 -0.028 0.000 0.857 8 T HN 0.261 8.491 8.240 -0.017 0.000 0.457 9 G N -0.225 108.559 108.800 -0.027 0.000 2.755 9 G HA2 0.173 4.121 3.960 -0.021 0.000 0.297 9 G HA3 0.173 4.112 3.960 -0.035 0.000 0.297 9 G C -2.302 172.586 174.900 -0.020 0.000 1.441 9 G CA -0.532 44.552 45.100 -0.026 0.000 0.964 9 G HN -0.360 7.900 8.290 -0.026 0.014 0.540 10 E N 2.446 122.638 120.200 -0.013 0.000 2.167 10 E HA 0.084 4.428 4.350 -0.010 0.000 0.247 10 E C -0.542 176.057 176.600 -0.002 0.000 0.961 10 E CA -0.843 55.551 56.400 -0.009 0.000 0.797 10 E CB 0.364 30.058 29.700 -0.009 0.000 1.182 10 E HN 0.192 8.545 8.360 -0.011 0.000 0.437 11 K N 4.328 124.731 120.400 0.005 0.000 2.123 11 K HA 0.328 4.671 4.320 0.039 0.000 0.259 11 K C -0.919 175.689 176.600 0.013 0.000 0.960 11 K CA -2.141 54.167 56.287 0.035 0.000 0.872 11 K CB 0.101 32.639 32.500 0.065 0.000 1.079 11 K HN -0.013 8.237 8.250 -0.000 0.000 0.440 12 P HA -0.072 4.248 4.420 -0.168 0.000 0.217 12 P C -0.702 176.429 177.300 -0.283 0.000 1.151 12 P CA 1.142 64.111 63.100 -0.218 0.000 0.828 12 P CB 0.594 32.060 31.700 -0.390 0.000 0.788 13 Y N -1.209 119.161 120.300 0.115 0.000 2.453 13 Y HA 0.076 4.697 4.550 0.118 0.000 0.326 13 Y C -0.762 175.253 175.900 0.190 0.000 1.186 13 Y CA -0.610 57.583 58.100 0.155 0.000 1.200 13 Y CB 1.586 40.163 38.460 0.195 0.000 1.247 13 Y HN -0.681 7.731 8.280 0.220 0.000 0.482 14 R N -0.112 120.598 120.500 0.350 0.000 2.604 14 R HA 0.499 5.230 4.340 0.307 -0.207 0.270 14 R C -1.426 175.025 176.300 0.251 0.000 1.052 14 R CA -0.865 55.396 56.100 0.267 0.000 0.902 14 R CB 2.852 33.235 30.300 0.137 0.000 1.233 14 R HN -0.015 8.465 8.270 0.349 0.000 0.455 15 C N 6.466 125.931 119.300 0.276 0.000 2.442 15 C HA 0.243 4.804 4.460 0.167 0.000 0.362 15 C C 0.211 175.251 174.990 0.084 0.000 1.242 15 C CA -0.698 58.447 59.018 0.212 0.000 1.741 15 C CB 0.307 28.262 27.740 0.359 0.000 2.378 15 C HN 0.502 8.907 8.230 0.292 0.000 0.549 16 A N 7.632 130.465 122.820 0.021 0.000 2.239 16 A HA -0.121 4.205 4.320 0.010 0.000 0.209 16 A C 0.666 178.209 177.584 -0.069 0.000 1.171 16 A CA 2.452 54.481 52.037 -0.014 0.000 0.768 16 A CB -0.251 18.738 19.000 -0.019 0.000 0.790 16 A HN 0.803 8.964 8.150 0.019 0.000 0.478 17 E N -1.415 118.693 120.200 -0.153 0.000 2.045 17 E HA -0.090 4.132 4.350 -0.213 0.000 0.190 17 E C 0.494 177.030 176.600 -0.108 0.000 0.968 17 E CA 1.090 57.311 56.400 -0.298 0.000 0.813 17 E CB 0.118 29.221 29.700 -0.994 0.000 0.780 17 E HN 0.360 8.549 8.360 -0.132 0.092 0.455 18 C N -4.264 115.050 119.300 0.023 0.000 2.406 18 C HA 0.408 4.942 4.460 0.124 0.000 0.343 18 C C 0.347 175.395 174.990 0.097 0.000 1.397 18 C CA -1.436 57.673 59.018 0.152 0.000 2.069 18 C CB 2.046 29.984 27.740 0.330 0.000 2.374 18 C HN 0.023 8.268 8.230 0.025 0.000 0.545 19 G N 0.503 109.364 108.800 0.103 0.000 2.188 19 G HA2 -0.213 3.901 3.960 0.063 0.000 0.112 19 G HA3 -0.213 3.772 3.960 0.041 0.000 0.112 19 G C -1.062 173.854 174.900 0.026 0.000 1.048 19 G CA -0.425 44.711 45.100 0.060 0.000 0.720 19 G HN -0.022 8.359 8.290 0.153 0.000 0.487 20 K N -0.176 120.244 120.400 0.033 0.000 2.118 20 K HA 0.150 4.355 4.320 -0.192 0.000 0.264 20 K C -1.558 174.903 176.600 -0.232 0.000 1.000 20 K CA -0.727 55.455 56.287 -0.175 0.000 0.929 20 K CB 2.109 34.394 32.500 -0.358 0.000 1.021 20 K HN -0.625 7.707 8.250 0.136 0.000 0.463 21 A N 2.096 124.647 122.820 -0.449 0.000 2.324 21 A HA 0.359 4.796 4.320 -0.042 -0.143 0.330 21 A C -1.117 176.102 177.584 -0.609 0.000 1.165 21 A CA -1.174 50.685 52.037 -0.297 0.000 0.813 21 A CB 1.854 20.763 19.000 -0.151 0.000 1.197 21 A HN 0.150 8.012 8.150 -0.479 0.000 0.484 22 F N 1.037 121.044 119.950 0.095 0.000 2.599 22 F HA 0.239 4.801 4.527 0.058 0.000 0.311 22 F C 0.410 176.328 175.800 0.197 0.000 1.076 22 F CA -0.728 57.337 58.000 0.108 0.000 0.937 22 F CB 3.878 42.928 39.000 0.084 0.000 1.282 22 F HN -0.256 8.223 8.300 0.298 0.000 0.460 23 T N 1.609 116.359 114.554 0.327 0.000 2.976 23 T HA -0.043 4.458 4.350 0.251 0.000 0.257 23 T C -0.969 173.954 174.700 0.371 0.000 1.051 23 T CA 1.329 63.594 62.100 0.274 0.000 1.141 23 T CB 0.576 69.537 68.868 0.155 0.000 0.881 23 T HN 0.331 8.745 8.240 0.291 0.000 0.461 24 D N -2.312 118.225 120.400 0.228 0.000 2.575 24 D HA 0.236 5.027 4.640 0.253 0.000 0.236 24 D C -0.392 175.639 176.300 -0.449 0.000 1.075 24 D CA -1.913 52.104 54.000 0.029 0.000 0.860 24 D CB 2.087 42.899 40.800 0.019 0.000 1.475 24 D HN -0.704 7.791 8.370 0.207 0.000 0.474 25 R N 1.882 121.812 120.500 -0.950 0.000 2.097 25 R HA -0.483 3.094 4.340 -1.271 0.000 0.236 25 R C 1.175 177.212 176.300 -0.439 0.000 1.135 25 R CA 4.151 59.683 56.100 -0.948 0.000 0.934 25 R CB -0.070 29.807 30.300 -0.705 0.000 0.846 25 R HN 0.455 8.287 8.270 -0.729 0.000 0.431 26 S N -0.646 114.852 115.700 -0.338 0.000 2.399 26 S HA -0.384 3.926 4.470 -0.266 0.000 0.235 26 S C 2.166 176.687 174.600 -0.131 0.000 1.063 26 S CA 3.019 61.089 58.200 -0.217 0.000 1.070 26 S CB -1.015 62.098 63.200 -0.145 0.000 0.904 26 S HN 0.165 8.278 8.310 -0.329 0.000 0.456 27 N N 2.104 120.724 118.700 -0.134 0.000 2.084 27 N HA -0.266 4.466 4.740 -0.013 0.000 0.190 27 N C 2.171 177.456 175.510 -0.374 0.000 1.030 27 N CA 3.216 56.216 53.050 -0.084 0.000 0.849 27 N CB -0.112 38.443 38.487 0.113 0.000 1.012 27 N HN 0.098 8.602 8.380 -0.147 -0.212 0.423 28 L N 0.519 121.339 121.223 -0.673 0.000 1.970 28 L HA -0.403 2.431 4.340 -2.509 0.000 0.212 28 L C 0.871 177.519 176.870 -0.371 0.000 1.071 28 L CA 3.299 57.502 54.840 -1.062 0.000 0.751 28 L CB -0.501 41.214 42.059 -0.573 0.000 0.889 28 L HN -0.156 7.707 8.230 -0.475 0.082 0.432 29 F N -2.588 117.157 119.950 -0.342 0.000 2.120 29 F HA -0.498 3.936 4.527 -0.155 0.000 0.300 29 F C 2.225 177.941 175.800 -0.140 0.000 1.095 29 F CA 3.665 61.551 58.000 -0.189 0.000 1.249 29 F CB -0.773 38.136 39.000 -0.151 0.000 0.995 29 F HN -0.184 8.261 8.300 0.242 0.000 0.480 30 T N -1.159 113.428 114.554 0.054 0.000 2.803 30 T HA -0.442 3.932 4.350 0.040 0.000 0.269 30 T C 0.946 175.665 174.700 0.031 0.000 1.052 30 T CA 3.978 66.098 62.100 0.033 0.000 1.136 30 T CB -0.009 68.879 68.868 0.032 0.000 0.864 30 T HN -0.358 7.898 8.240 0.036 0.005 0.467 31 H N 0.735 119.753 119.070 -0.088 0.000 2.343 31 H HA -0.057 4.517 4.556 0.030 0.000 0.303 31 H C 2.008 177.338 175.328 0.003 0.000 1.068 31 H CA 2.798 58.840 56.048 -0.011 0.000 1.359 31 H CB 0.522 30.326 29.762 0.070 0.000 1.402 31 H HN -0.587 7.538 8.280 -0.026 0.138 0.515 32 Q N -1.283 118.420 119.800 -0.162 0.000 2.325 32 Q HA -0.430 3.914 4.340 0.007 0.000 0.211 32 Q C 2.271 178.174 176.000 -0.162 0.000 0.988 32 Q CA 3.282 59.000 55.803 -0.141 0.000 0.887 32 Q CB -0.996 27.618 28.738 -0.207 0.000 0.915 32 Q HN 0.202 8.427 8.270 -0.075 0.000 0.440 33 K N -1.199 119.105 120.400 -0.159 0.000 2.044 33 K HA -0.330 3.938 4.320 -0.088 0.000 0.210 33 K C 2.311 178.819 176.600 -0.153 0.000 1.049 33 K CA 3.353 59.570 56.287 -0.117 0.000 0.927 33 K CB -0.272 32.183 32.500 -0.075 0.000 0.713 33 K HN -0.671 7.435 8.250 -0.137 0.063 0.443 34 I N -8.640 111.772 120.570 -0.264 0.000 2.756 34 I HA -0.272 3.786 4.170 -0.186 0.000 0.262 34 I C 0.972 176.886 176.117 -0.337 0.000 1.225 34 I CA 2.263 63.383 61.300 -0.300 0.000 1.472 34 I CB -0.185 37.590 38.000 -0.375 0.000 1.094 34 I HN -0.305 7.709 8.210 -0.324 0.002 0.454 35 H N -0.978 117.972 119.070 -0.200 0.000 2.388 35 H HA 0.148 4.641 4.556 -0.105 0.000 0.304 35 H C 1.527 176.793 175.328 -0.104 0.000 1.049 35 H CA 1.925 57.889 56.048 -0.141 0.000 1.371 35 H CB 1.415 31.084 29.762 -0.155 0.000 1.436 35 H HN -0.057 7.865 8.280 -0.240 0.214 0.544 36 T N 0.899 115.461 114.554 0.013 0.000 3.467 36 T HA -0.040 4.304 4.350 -0.010 0.000 0.232 36 T C -0.119 174.562 174.700 -0.031 0.000 0.876 36 T CA -0.283 61.804 62.100 -0.021 0.000 0.939 36 T CB -1.892 66.947 68.868 -0.049 0.000 1.165 36 T HN 0.053 8.289 8.240 -0.008 0.000 0.615 37 G N 1.869 110.650 108.800 -0.031 0.000 5.602 37 G HA2 0.206 4.150 3.960 -0.026 0.000 0.197 37 G HA3 0.206 4.140 3.960 -0.042 0.000 0.197 37 G C -1.488 173.394 174.900 -0.030 0.000 0.705 37 G CA 0.283 45.363 45.100 -0.033 0.000 0.662 37 G HN -0.577 7.598 8.290 -0.024 0.101 0.365 38 E N -2.188 118.000 120.200 -0.020 0.000 2.392 38 E HA 0.208 4.547 4.350 -0.017 0.000 0.279 38 E C -1.214 175.383 176.600 -0.006 0.000 0.964 38 E CA -1.260 55.131 56.400 -0.015 0.000 0.777 38 E CB 1.376 31.065 29.700 -0.018 0.000 1.249 38 E HN -0.398 7.954 8.360 -0.013 0.000 0.449 39 K N 2.465 122.862 120.400 -0.005 0.000 2.561 39 K HA -0.046 4.272 4.320 -0.003 0.000 0.280 39 K C -0.998 175.603 176.600 0.002 0.000 0.975 39 K CA -0.476 55.810 56.287 -0.002 0.000 1.024 39 K CB -0.842 31.657 32.500 -0.002 0.000 0.883 39 K HN 0.245 8.491 8.250 -0.007 0.000 0.496 40 P HA 0.067 4.490 4.420 0.005 0.000 0.274 40 P C -0.804 176.499 177.300 0.005 0.000 1.260 40 P CA -0.398 62.704 63.100 0.003 0.000 0.793 40 P CB 0.665 32.365 31.700 -0.001 0.000 1.048 41 S N -1.501 114.202 115.700 0.006 0.000 2.726 41 S HA 0.161 4.634 4.470 0.006 0.000 0.308 41 S C -0.433 174.169 174.600 0.004 0.000 1.115 41 S CA -0.184 58.020 58.200 0.006 0.000 0.965 41 S CB 1.488 64.694 63.200 0.010 0.000 1.145 41 S HN -0.002 8.311 8.310 0.004 0.000 0.532 42 G N 0.730 109.532 108.800 0.004 0.000 2.742 42 G HA2 0.330 4.290 3.960 0.001 0.000 0.296 42 G HA3 0.330 4.291 3.960 0.002 0.000 0.296 42 G C -2.810 172.092 174.900 0.003 0.000 1.436 42 G CA -0.084 45.017 45.100 0.002 0.000 0.928 42 G HN 0.058 8.351 8.290 0.005 0.000 0.520 43 P HA 0.108 4.529 4.420 0.003 0.000 0.271 43 P C -0.518 176.783 177.300 0.002 0.000 1.226 43 P CA 0.108 63.209 63.100 0.002 0.000 0.765 43 P CB 0.435 32.136 31.700 0.001 0.000 0.835 44 S N 0.385 116.087 115.700 0.003 0.000 3.427 44 S HA -0.275 4.197 4.470 0.003 0.000 0.373 44 S C -0.930 173.672 174.600 0.002 0.000 0.973 44 S CA 1.271 59.472 58.200 0.003 0.000 1.218 44 S CB -0.774 62.427 63.200 0.002 0.000 0.912 44 S HN 0.278 8.590 8.310 0.003 0.000 0.483 45 S N -1.201 114.501 115.700 0.002 0.000 2.652 45 S HA 0.082 4.553 4.470 0.002 0.000 0.273 45 S C -1.165 173.437 174.600 0.002 0.000 1.172 45 S CA -0.156 58.045 58.200 0.002 0.000 1.009 45 S CB 0.638 63.839 63.200 0.001 0.000 1.094 45 S HN -0.624 7.682 8.310 0.003 0.006 0.471 46 G N 0.000 108.801 108.800 0.002 0.000 5.446 46 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 46 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 46 G CA 0.000 45.101 45.100 0.002 0.000 0.502 46 G HN 0.000 8.291 8.290 0.002 0.000 0.925