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 2ep0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCDVCHK SFRYGSSLTV HQRIHTGEKP 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 3.961 3.960 0.001 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 0.001 0.000 0.502 2 S N 2.423 118.123 115.700 0.000 0.000 2.579 2 S HA 0.073 4.543 4.470 0.001 0.000 0.275 2 S C 0.428 175.028 174.600 -0.002 0.000 1.345 2 S CA -0.493 57.707 58.200 -0.000 0.000 1.031 2 S CB 1.123 64.323 63.200 -0.000 0.000 0.892 2 S HN -0.312 7.998 8.310 0.000 0.000 0.529 3 S N 2.048 117.747 115.700 -0.002 0.000 2.554 3 S HA -0.147 4.320 4.470 -0.005 0.000 0.290 3 S C 0.429 175.027 174.600 -0.005 0.000 1.309 3 S CA 1.663 59.861 58.200 -0.004 0.000 1.047 3 S CB 0.195 63.393 63.200 -0.004 0.000 0.828 3 S HN 0.151 8.461 8.310 -0.001 0.000 0.509 4 G N 1.925 110.721 108.800 -0.007 0.000 3.876 4 G HA2 -0.088 3.868 3.960 -0.006 0.000 0.249 4 G HA3 -0.088 3.869 3.960 -0.005 0.000 0.249 4 G C -0.975 173.920 174.900 -0.008 0.000 3.894 4 G CA -0.195 44.901 45.100 -0.006 0.000 0.527 4 G HN 0.040 8.325 8.290 -0.008 0.000 0.244 5 S N 2.935 118.629 115.700 -0.009 0.000 2.512 5 S HA 0.245 4.708 4.470 -0.011 0.000 0.291 5 S C -0.288 174.307 174.600 -0.008 0.000 1.151 5 S CA -0.815 57.378 58.200 -0.011 0.000 1.120 5 S CB 0.436 63.627 63.200 -0.016 0.000 1.029 5 S HN -0.197 8.107 8.310 -0.009 0.000 0.485 6 S N 4.879 120.576 115.700 -0.005 0.000 2.498 6 S HA -0.051 4.416 4.470 -0.004 0.000 0.314 6 S C 0.764 175.363 174.600 -0.001 0.000 1.141 6 S CA -0.241 57.957 58.200 -0.003 0.000 1.087 6 S CB -0.041 63.158 63.200 -0.001 0.000 1.178 6 S HN 0.458 8.765 8.310 -0.005 0.000 0.533 7 G N 9.767 118.566 108.800 -0.002 0.000 5.353 7 G HA2 -0.416 3.543 3.960 -0.002 0.000 0.283 7 G HA3 -0.416 3.545 3.960 0.003 0.000 0.283 7 G C -0.495 174.405 174.900 -0.000 0.000 1.457 7 G CA 0.317 45.417 45.100 -0.000 0.000 0.951 7 G HN -0.126 8.161 8.290 -0.004 0.000 0.731 8 T N 6.585 121.141 114.554 0.003 0.000 2.736 8 T HA -0.296 4.061 4.350 0.012 0.000 0.275 8 T C -0.364 174.330 174.700 -0.009 0.000 0.962 8 T CA 2.801 64.904 62.100 0.004 0.000 1.214 8 T CB -0.384 68.489 68.868 0.008 0.000 0.904 8 T HN -0.475 7.729 8.240 0.005 0.039 0.529 9 G N 6.021 114.814 108.800 -0.012 0.000 4.213 9 G HA2 -0.091 3.848 3.960 -0.036 0.000 0.206 9 G HA3 -0.091 3.856 3.960 -0.023 0.000 0.206 9 G C -1.237 173.647 174.900 -0.027 0.000 1.421 9 G CA 1.072 46.157 45.100 -0.025 0.000 0.997 9 G HN -0.019 8.268 8.290 -0.005 0.000 0.456 10 E N 3.901 124.089 120.200 -0.021 0.000 1.791 10 E HA -0.005 4.328 4.350 -0.029 0.000 0.263 10 E C -0.627 175.961 176.600 -0.020 0.000 1.213 10 E CA -0.792 55.594 56.400 -0.025 0.000 0.991 10 E CB -0.891 28.793 29.700 -0.027 0.000 1.068 10 E HN 0.001 8.351 8.360 -0.017 0.000 0.417 11 K N 6.241 126.634 120.400 -0.012 0.000 2.118 11 K HA 0.321 4.652 4.320 0.019 0.000 0.267 11 K C -0.948 175.628 176.600 -0.040 0.000 0.991 11 K CA -3.599 52.697 56.287 0.015 0.000 0.916 11 K CB -0.589 31.958 32.500 0.078 0.000 1.041 11 K HN -0.463 7.776 8.250 -0.018 0.000 0.455 12 P HA -0.054 4.191 4.420 -0.292 0.000 0.230 12 P C -1.402 175.543 177.300 -0.591 0.000 1.158 12 P CA 0.927 63.776 63.100 -0.419 0.000 0.769 12 P CB 0.594 31.914 31.700 -0.634 0.000 0.807 13 Y N -1.193 119.165 120.300 0.097 0.000 2.426 13 Y HA 0.105 4.720 4.550 0.109 0.000 0.325 13 Y C -2.042 174.002 175.900 0.240 0.000 0.989 13 Y CA -1.564 56.626 58.100 0.150 0.000 1.284 13 Y CB 0.765 39.325 38.460 0.166 0.000 1.104 13 Y HN -0.734 7.543 8.280 0.108 0.067 0.481 14 K N 3.027 123.597 120.400 0.282 0.000 2.376 14 K HA 0.274 5.003 4.320 0.325 -0.214 0.257 14 K C -0.351 176.413 176.600 0.273 0.000 0.939 14 K CA -1.918 54.523 56.287 0.256 0.000 0.809 14 K CB 1.920 34.487 32.500 0.111 0.000 1.121 14 K HN -0.192 8.177 8.250 0.198 0.000 0.425 15 C N 6.138 125.650 119.300 0.352 0.000 2.674 15 C HA -0.166 4.469 4.460 0.292 0.000 0.405 15 C C -0.200 174.927 174.990 0.229 0.000 1.285 15 C CA 2.057 61.262 59.018 0.312 0.000 1.845 15 C CB 1.127 29.108 27.740 0.402 0.000 2.689 15 C HN 0.580 8.948 8.230 0.433 0.122 0.643 16 D N 1.189 121.686 120.400 0.162 0.000 2.462 16 D HA 0.032 4.780 4.640 0.181 0.000 0.221 16 D C -0.091 176.255 176.300 0.076 0.000 1.173 16 D CA 1.156 55.236 54.000 0.133 0.000 0.831 16 D CB 0.308 41.159 40.800 0.085 0.000 1.001 16 D HN 0.489 8.945 8.370 0.144 0.000 0.499 17 V N -2.691 117.207 119.914 -0.028 0.000 3.251 17 V HA 0.231 4.273 4.120 -0.130 0.000 0.239 17 V C -0.617 175.279 176.094 -0.329 0.000 1.332 17 V CA 1.010 63.169 62.300 -0.236 0.000 1.224 17 V CB 1.721 33.188 31.823 -0.592 0.000 1.004 17 V HN -0.394 7.732 8.190 0.021 0.077 0.464 18 C N -2.548 116.614 119.300 -0.229 0.000 3.403 18 C HA 0.310 4.529 4.460 -0.402 0.000 0.317 18 C C -0.662 174.173 174.990 -0.258 0.000 1.346 18 C CA -1.517 57.368 59.018 -0.222 0.000 1.743 18 C CB 0.625 28.491 27.740 0.210 0.000 2.308 18 C HN -0.202 7.989 8.230 -0.065 0.000 0.675 19 H N -2.008 117.114 119.070 0.086 0.000 2.944 19 H HA -0.246 4.515 4.556 0.052 -0.174 0.313 19 H C -1.351 173.984 175.328 0.012 0.000 1.293 19 H CA -0.018 56.058 56.048 0.048 0.000 1.173 19 H CB -2.245 27.530 29.762 0.021 0.000 1.420 19 H HN -0.109 8.269 8.280 0.163 0.000 0.432 20 K N 0.277 120.747 120.400 0.117 0.000 2.268 20 K HA 0.192 4.392 4.320 -0.200 0.000 0.276 20 K C -0.191 176.186 176.600 -0.372 0.000 1.080 20 K CA -1.636 54.550 56.287 -0.169 0.000 0.910 20 K CB 1.064 33.403 32.500 -0.269 0.000 1.163 20 K HN -0.196 8.186 8.250 0.219 0.000 0.465 21 S N 4.850 120.300 115.700 -0.416 0.000 2.579 21 S HA -0.114 4.425 4.470 -0.045 -0.096 0.275 21 S C -0.487 173.687 174.600 -0.710 0.000 1.345 21 S CA 0.755 58.772 58.200 -0.306 0.000 1.031 21 S CB 0.557 63.656 63.200 -0.168 0.000 0.892 21 S HN 0.250 8.369 8.310 -0.318 0.000 0.529 22 F N 1.808 121.821 119.950 0.105 0.000 2.787 22 F HA 0.095 4.685 4.527 0.105 0.000 0.340 22 F C -0.176 175.790 175.800 0.276 0.000 1.232 22 F CA -0.037 58.053 58.000 0.151 0.000 1.051 22 F CB 3.402 42.479 39.000 0.128 0.000 1.330 22 F HN 0.294 8.651 8.300 0.213 0.071 0.522 23 R N 4.654 125.395 120.500 0.401 0.000 2.170 23 R HA -0.323 4.185 4.340 0.281 0.000 0.242 23 R C -1.471 175.150 176.300 0.534 0.000 1.145 23 R CA 1.799 58.151 56.100 0.420 0.000 0.984 23 R CB 0.009 30.569 30.300 0.432 0.000 0.869 23 R HN 0.220 8.672 8.270 0.303 0.000 0.455 24 Y N -6.078 114.380 120.300 0.263 0.000 2.446 24 Y HA 0.091 4.698 4.550 0.095 0.000 0.345 24 Y C 0.630 176.277 175.900 -0.421 0.000 0.984 24 Y CA -1.802 56.308 58.100 0.018 0.000 1.058 24 Y CB 2.513 40.962 38.460 -0.019 0.000 1.220 24 Y HN -0.844 7.783 8.280 0.646 0.040 0.455 25 G N 1.360 109.368 108.800 -1.319 0.000 2.418 25 G HA2 -0.427 2.595 3.960 -1.564 0.000 0.217 25 G HA3 -0.427 2.534 3.960 -1.665 0.000 0.217 25 G C 1.336 175.938 174.900 -0.496 0.000 1.158 25 G CA 2.451 46.663 45.100 -1.481 0.000 0.771 25 G HN 0.508 8.031 8.290 -1.279 0.000 0.545 26 S N 0.159 115.684 115.700 -0.291 0.000 2.370 26 S HA -0.205 4.170 4.470 -0.158 0.000 0.226 26 S C 2.318 176.812 174.600 -0.176 0.000 1.033 26 S CA 2.793 60.897 58.200 -0.161 0.000 1.011 26 S CB -0.326 62.830 63.200 -0.073 0.000 0.852 26 S HN 0.136 8.285 8.310 -0.268 0.000 0.457 27 S N 1.166 116.776 115.700 -0.150 0.000 2.359 27 S HA -0.281 4.105 4.470 -0.141 0.000 0.224 27 S C 2.023 176.237 174.600 -0.642 0.000 1.035 27 S CA 3.084 61.163 58.200 -0.202 0.000 1.018 27 S CB -0.304 62.929 63.200 0.055 0.000 0.876 27 S HN -0.109 8.161 8.310 -0.067 0.000 0.448 28 L N 1.891 122.613 121.223 -0.834 0.000 1.956 28 L HA -0.349 2.320 4.340 -2.786 0.000 0.216 28 L C 1.637 178.215 176.870 -0.486 0.000 1.073 28 L CA 3.341 57.502 54.840 -1.132 0.000 0.762 28 L CB -0.503 41.361 42.059 -0.324 0.000 0.889 28 L HN -0.813 7.150 8.230 -0.445 0.000 0.433 29 T N 1.437 115.842 114.554 -0.249 0.000 2.607 29 T HA -0.430 4.046 4.350 -0.058 -0.161 0.267 29 T C 2.320 176.950 174.700 -0.116 0.000 1.049 29 T CA 4.120 66.148 62.100 -0.120 0.000 1.162 29 T CB -0.621 68.192 68.868 -0.093 0.000 0.863 29 T HN -0.599 7.493 8.240 -0.246 0.000 0.424 30 V N -1.689 118.141 119.914 -0.140 0.000 2.660 30 V HA -0.395 3.676 4.120 -0.083 0.000 0.257 30 V C 0.700 176.741 176.094 -0.089 0.000 1.088 30 V CA 3.513 65.752 62.300 -0.103 0.000 1.106 30 V CB -0.541 31.227 31.823 -0.092 0.000 0.686 30 V HN -0.048 8.042 8.190 -0.167 0.000 0.481 31 H N -1.442 117.481 119.070 -0.244 0.000 2.399 31 H HA 0.058 4.547 4.556 -0.111 0.000 0.300 31 H C 1.997 177.242 175.328 -0.139 0.000 1.048 31 H CA 2.511 58.452 56.048 -0.178 0.000 1.370 31 H CB 1.416 31.041 29.762 -0.229 0.000 1.428 31 H HN -0.417 7.575 8.280 -0.173 0.184 0.534 32 Q N -0.374 119.381 119.800 -0.075 0.000 2.443 32 Q HA -0.332 4.038 4.340 0.050 0.000 0.213 32 Q C 2.606 178.523 176.000 -0.139 0.000 0.982 32 Q CA 2.669 58.468 55.803 -0.007 0.000 0.894 32 Q CB -0.693 28.140 28.738 0.158 0.000 0.947 32 Q HN 0.215 8.430 8.270 0.038 0.078 0.480 33 R N -0.711 119.686 120.500 -0.170 0.000 2.133 33 R HA -0.326 3.966 4.340 -0.079 0.000 0.247 33 R C 1.844 178.043 176.300 -0.167 0.000 1.151 33 R CA 3.021 59.041 56.100 -0.133 0.000 0.971 33 R CB -0.444 29.786 30.300 -0.118 0.000 0.866 33 R HN -0.541 7.544 8.270 -0.167 0.084 0.447 34 I N -6.124 114.258 120.570 -0.313 0.000 2.676 34 I HA -0.209 3.846 4.170 -0.191 0.000 0.259 34 I C 0.817 176.785 176.117 -0.248 0.000 1.194 34 I CA 1.858 62.971 61.300 -0.310 0.000 1.473 34 I CB -0.355 37.388 38.000 -0.428 0.000 1.096 34 I HN -0.535 7.395 8.210 -0.437 0.018 0.443 35 H N -1.324 117.677 119.070 -0.116 0.000 2.529 35 H HA 0.117 4.643 4.556 -0.051 0.000 0.277 35 H C 0.609 175.914 175.328 -0.038 0.000 0.999 35 H CA 1.292 57.303 56.048 -0.060 0.000 1.256 35 H CB 0.597 30.338 29.762 -0.034 0.000 1.402 35 H HN -0.036 7.857 8.280 -0.350 0.177 0.566 36 T N -1.588 112.997 114.554 0.051 0.000 2.794 36 T HA 0.027 4.400 4.350 0.039 0.000 0.280 36 T C 0.365 175.064 174.700 -0.001 0.000 0.987 36 T CA -0.175 61.941 62.100 0.026 0.000 0.993 36 T CB 0.524 69.402 68.868 0.017 0.000 0.939 36 T HN -0.765 7.319 8.240 0.001 0.156 0.449 37 G N 8.807 117.609 108.800 0.003 0.000 4.045 37 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.261 37 G HA3 -0.270 3.682 3.960 -0.014 0.000 0.261 37 G C -0.839 174.058 174.900 -0.005 0.000 1.772 37 G CA -0.062 45.035 45.100 -0.006 0.000 1.264 37 G HN 0.372 8.669 8.290 0.011 0.000 0.609 38 E N 3.504 123.697 120.200 -0.013 0.000 2.366 38 E HA 0.121 4.467 4.350 -0.008 0.000 0.266 38 E C -0.353 176.246 176.600 -0.002 0.000 1.051 38 E CA -0.810 55.584 56.400 -0.011 0.000 0.884 38 E CB 0.897 30.584 29.700 -0.021 0.000 1.006 38 E HN 0.114 8.461 8.360 -0.022 0.000 0.417 39 K N 1.634 122.035 120.400 0.002 0.000 2.604 39 K HA -0.088 4.241 4.320 0.014 0.000 0.278 39 K C -1.421 175.192 176.600 0.021 0.000 0.975 39 K CA -0.744 55.549 56.287 0.011 0.000 1.066 39 K CB -1.116 31.388 32.500 0.007 0.000 0.840 39 K HN 0.107 8.357 8.250 -0.001 0.000 0.491 40 P HA 0.113 4.608 4.420 0.125 0.000 0.272 40 P C -1.244 176.095 177.300 0.065 0.000 1.240 40 P CA -0.395 62.756 63.100 0.085 0.000 0.791 40 P CB 0.978 32.727 31.700 0.081 0.000 0.978 41 S N 0.963 116.721 115.700 0.098 0.000 2.632 41 S HA 0.181 4.674 4.470 0.039 0.000 0.289 41 S C -0.441 174.209 174.600 0.083 0.000 1.115 41 S CA -0.791 57.445 58.200 0.061 0.000 0.889 41 S CB 2.558 65.772 63.200 0.023 0.000 1.116 41 S HN 0.025 8.446 8.310 0.185 0.000 0.486 42 G N -0.010 108.820 108.800 0.050 0.000 2.710 42 G HA2 -0.091 3.888 3.960 0.033 0.000 0.668 42 G HA3 -0.091 3.900 3.960 0.053 0.000 0.668 42 G C -2.498 172.410 174.900 0.013 0.000 1.320 42 G CA -0.801 44.322 45.100 0.038 0.000 0.860 42 G HN -0.084 8.227 8.290 0.035 0.000 0.538 43 P HA 0.228 4.650 4.420 0.003 0.000 0.271 43 P C -0.915 176.373 177.300 -0.020 0.000 1.220 43 P CA -0.491 62.605 63.100 -0.007 0.000 0.768 43 P CB 1.048 32.746 31.700 -0.003 0.000 0.848 44 S N 2.794 118.490 115.700 -0.006 0.000 3.148 44 S HA 0.120 4.580 4.470 -0.018 0.000 0.246 44 S C -0.378 174.226 174.600 0.007 0.000 1.041 44 S CA 0.092 58.289 58.200 -0.006 0.000 0.813 44 S CB 1.177 64.376 63.200 -0.002 0.000 0.813 44 S HN 0.239 8.550 8.310 0.002 0.000 0.546 45 S N 0.179 115.884 115.700 0.009 0.000 2.565 45 S HA 0.147 4.626 4.470 0.016 0.000 0.274 45 S C 0.640 175.247 174.600 0.011 0.000 1.144 45 S CA -0.181 58.026 58.200 0.012 0.000 0.849 45 S CB 0.564 63.771 63.200 0.012 0.000 1.103 45 S HN -0.150 8.165 8.310 0.007 0.000 0.455 46 G N 0.000 108.807 108.800 0.011 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 46 G CA 0.000 45.106 45.100 0.010 0.000 0.502 46 G HN 0.000 8.298 8.290 0.013 0.000 0.925