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 2eol_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEKP YECTDCGKAF GLKSQLIIHQ RTHTGESGPS SG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 2.319 118.015 115.700 -0.007 0.000 2.774 2 S HA 0.343 4.808 4.470 -0.008 0.000 0.297 2 S C -1.100 173.495 174.600 -0.009 0.000 1.143 2 S CA -0.119 58.075 58.200 -0.008 0.000 1.090 2 S CB 0.608 63.801 63.200 -0.011 0.000 1.019 2 S HN 0.192 8.498 8.310 -0.006 0.000 0.482 3 S N 2.667 118.362 115.700 -0.008 0.000 2.578 3 S HA 0.047 4.511 4.470 -0.009 0.000 0.272 3 S C -1.006 173.590 174.600 -0.007 0.000 1.145 3 S CA 0.765 58.960 58.200 -0.008 0.000 0.835 3 S CB 0.729 63.925 63.200 -0.006 0.000 1.104 3 S HN -0.063 8.243 8.310 -0.007 0.000 0.458 4 G N 4.042 112.838 108.800 -0.007 0.000 3.313 4 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.563 4 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.563 4 G C -1.738 173.159 174.900 -0.005 0.000 1.037 4 G CA -0.032 45.065 45.100 -0.005 0.000 0.848 4 G HN 0.271 8.557 8.290 -0.007 0.000 0.416 5 S N 0.779 116.476 115.700 -0.005 0.000 2.556 5 S HA 0.074 4.542 4.470 -0.003 0.000 0.271 5 S C -0.828 173.771 174.600 -0.003 0.000 1.135 5 S CA -0.891 57.306 58.200 -0.005 0.000 0.858 5 S CB 2.017 65.212 63.200 -0.009 0.000 1.114 5 S HN -0.344 7.962 8.310 -0.006 0.000 0.468 6 S N 3.081 118.781 115.700 0.000 0.000 2.561 6 S HA 0.370 4.840 4.470 0.000 0.000 0.303 6 S C -0.488 174.115 174.600 0.005 0.000 1.110 6 S CA 0.130 58.331 58.200 0.002 0.000 1.034 6 S CB 0.545 63.747 63.200 0.004 0.000 1.010 6 S HN 0.072 8.382 8.310 0.001 0.000 0.482 7 G N 3.209 112.012 108.800 0.005 0.000 2.612 7 G HA2 -0.114 3.851 3.960 0.008 0.000 0.686 7 G HA3 -0.114 3.855 3.960 0.015 0.000 0.686 7 G C -2.085 172.819 174.900 0.006 0.000 1.274 7 G CA -0.678 44.428 45.100 0.009 0.000 0.849 7 G HN -0.088 8.203 8.290 0.002 0.000 0.595 8 E N -0.317 119.888 120.200 0.009 0.000 2.378 8 E HA 0.221 4.570 4.350 -0.003 0.000 0.265 8 E C -0.766 175.846 176.600 0.020 0.000 0.932 8 E CA -1.448 54.953 56.400 0.003 0.000 0.795 8 E CB 2.015 31.710 29.700 -0.009 0.000 1.296 8 E HN 0.163 8.531 8.360 0.013 0.000 0.438 9 K N 1.005 121.414 120.400 0.015 0.000 2.354 9 K HA 0.325 4.714 4.320 0.115 0.000 0.257 9 K C -1.228 175.384 176.600 0.020 0.000 1.062 9 K CA -2.334 53.988 56.287 0.059 0.000 0.971 9 K CB -0.212 32.311 32.500 0.038 0.000 1.305 9 K HN 0.329 8.577 8.250 -0.003 0.000 0.449 10 P HA -0.063 4.249 4.420 -0.179 0.000 0.234 10 P C -1.360 175.699 177.300 -0.402 0.000 1.167 10 P CA 0.612 63.548 63.100 -0.274 0.000 0.763 10 P CB 0.462 31.898 31.700 -0.439 0.000 0.835 11 Y N -1.706 118.635 120.300 0.068 0.000 2.377 11 Y HA 0.087 4.685 4.550 0.080 0.000 0.339 11 Y C -1.516 174.465 175.900 0.135 0.000 1.011 11 Y CA -1.073 57.090 58.100 0.105 0.000 1.093 11 Y CB 2.160 40.703 38.460 0.138 0.000 1.201 11 Y HN -0.829 7.489 8.280 0.200 0.082 0.455 12 E N 1.177 121.537 120.200 0.266 0.000 2.331 12 E HA 0.452 5.088 4.350 0.217 -0.156 0.275 12 E C -1.730 175.008 176.600 0.230 0.000 0.895 12 E CA -1.151 55.372 56.400 0.205 0.000 0.753 12 E CB 3.931 33.686 29.700 0.092 0.000 1.216 12 E HN 0.098 8.605 8.360 0.245 0.000 0.434 13 C N 5.768 125.226 119.300 0.264 0.000 2.442 13 C HA 0.238 4.856 4.460 0.262 0.000 0.362 13 C C 1.210 176.285 174.990 0.141 0.000 1.242 13 C CA -0.747 58.434 59.018 0.271 0.000 1.741 13 C CB -0.151 27.862 27.740 0.454 0.000 2.378 13 C HN 0.691 8.929 8.230 0.245 0.139 0.549 14 T N 6.025 120.633 114.554 0.090 0.000 2.962 14 T HA -0.296 4.076 4.350 0.036 0.000 0.270 14 T C 0.566 175.253 174.700 -0.021 0.000 1.088 14 T CA 2.762 64.882 62.100 0.033 0.000 1.127 14 T CB -0.188 68.695 68.868 0.025 0.000 0.883 14 T HN 0.512 8.815 8.240 0.105 0.000 0.493 15 D N 1.625 121.977 120.400 -0.080 0.000 2.084 15 D HA -0.112 4.408 4.640 -0.200 0.000 0.194 15 D C 0.953 177.119 176.300 -0.223 0.000 0.990 15 D CA 1.900 55.737 54.000 -0.272 0.000 0.826 15 D CB 0.638 41.006 40.800 -0.720 0.000 0.971 15 D HN 0.191 8.508 8.370 -0.025 0.038 0.453 16 C N -5.830 113.407 119.300 -0.104 0.000 2.478 16 C HA 0.529 4.993 4.460 0.006 0.000 0.397 16 C C 0.989 176.017 174.990 0.062 0.000 1.360 16 C CA 0.104 59.146 59.018 0.040 0.000 2.191 16 C CB 3.821 31.694 27.740 0.222 0.000 2.654 16 C HN -0.516 7.696 8.230 -0.029 0.000 0.548 17 G N 1.605 110.458 108.800 0.089 0.000 2.155 17 G HA2 -0.259 3.822 3.960 0.054 0.000 0.130 17 G HA3 -0.259 3.722 3.960 0.035 0.000 0.130 17 G C -0.919 174.001 174.900 0.033 0.000 1.027 17 G CA -0.284 44.849 45.100 0.055 0.000 0.705 17 G HN 0.091 8.465 8.290 0.140 0.000 0.496 18 K N 0.662 121.092 120.400 0.050 0.000 2.143 18 K HA 0.054 4.283 4.320 -0.153 0.000 0.239 18 K C -1.281 175.209 176.600 -0.183 0.000 1.048 18 K CA 0.339 56.551 56.287 -0.126 0.000 0.867 18 K CB 1.119 33.467 32.500 -0.254 0.000 1.088 18 K HN -0.565 7.774 8.250 0.149 0.000 0.510 19 A N -1.920 120.577 122.820 -0.538 0.000 2.515 19 A HA 0.702 5.154 4.320 -0.065 -0.171 0.296 19 A C -1.613 175.440 177.584 -0.885 0.000 1.094 19 A CA -1.063 50.739 52.037 -0.392 0.000 0.718 19 A CB 3.045 21.919 19.000 -0.209 0.000 1.307 19 A HN -0.104 7.585 8.150 -0.768 0.000 0.408 20 F N -1.944 118.037 119.950 0.051 0.000 2.722 20 F HA 0.108 4.641 4.527 0.010 0.000 0.336 20 F C 0.278 176.159 175.800 0.136 0.000 1.216 20 F CA -0.210 57.816 58.000 0.044 0.000 1.065 20 F CB 3.150 42.145 39.000 -0.008 0.000 1.325 20 F HN 0.242 8.663 8.300 0.203 0.000 0.524 21 G N 1.559 110.493 108.800 0.224 0.000 2.479 21 G HA2 -0.210 3.891 3.960 0.235 0.000 0.220 21 G HA3 -0.210 3.835 3.960 0.141 0.000 0.220 21 G C -0.745 174.312 174.900 0.260 0.000 1.115 21 G CA 1.291 46.523 45.100 0.220 0.000 0.757 21 G HN 0.102 8.478 8.290 0.144 0.000 0.560 22 L N -2.676 118.624 121.223 0.129 0.000 2.304 22 L HA 0.248 4.565 4.340 -0.039 0.000 0.268 22 L C -0.103 176.400 176.870 -0.612 0.000 1.010 22 L CA -1.836 52.940 54.840 -0.108 0.000 0.813 22 L CB 2.772 44.793 42.059 -0.063 0.000 1.315 22 L HN -0.917 7.366 8.230 0.173 0.051 0.445 23 K N -0.555 119.346 120.400 -0.832 0.000 2.262 23 K HA -0.065 3.281 4.320 -1.622 0.000 0.200 23 K C 1.608 177.937 176.600 -0.451 0.000 1.049 23 K CA 2.334 58.011 56.287 -1.016 0.000 0.979 23 K CB 0.217 32.304 32.500 -0.688 0.000 0.773 23 K HN 0.364 8.319 8.250 -0.492 0.000 0.474 24 S N -1.194 114.329 115.700 -0.296 0.000 2.425 24 S HA -0.094 4.266 4.470 -0.182 0.000 0.225 24 S C 1.772 176.242 174.600 -0.218 0.000 1.024 24 S CA 2.642 60.723 58.200 -0.198 0.000 0.951 24 S CB -0.594 62.530 63.200 -0.127 0.000 0.796 24 S HN 0.072 8.217 8.310 -0.275 0.000 0.498 25 Q N -0.640 119.024 119.800 -0.227 0.000 2.170 25 Q HA -0.216 4.022 4.340 -0.169 0.000 0.203 25 Q C 2.183 177.764 176.000 -0.698 0.000 0.976 25 Q CA 2.976 58.630 55.803 -0.248 0.000 0.858 25 Q CB -0.280 28.455 28.738 -0.005 0.000 0.907 25 Q HN 0.370 8.516 8.270 -0.207 0.000 0.433 26 L N -0.393 120.383 121.223 -0.745 0.000 2.049 26 L HA -0.133 2.957 4.340 -2.083 0.000 0.203 26 L C 1.081 177.704 176.870 -0.413 0.000 1.074 26 L CA 2.450 56.729 54.840 -0.935 0.000 0.749 26 L CB -0.193 41.655 42.059 -0.351 0.000 0.907 26 L HN -0.598 7.324 8.230 -0.475 0.023 0.439 27 I N -0.508 119.908 120.570 -0.256 0.000 2.145 27 I HA -0.645 3.469 4.170 -0.093 0.000 0.244 27 I C 2.225 178.265 176.117 -0.129 0.000 1.075 27 I CA 4.456 65.671 61.300 -0.142 0.000 1.332 27 I CB -0.158 37.772 38.000 -0.116 0.000 1.033 27 I HN -0.861 7.185 8.210 -0.274 0.000 0.410 28 I N -3.755 116.721 120.570 -0.157 0.000 2.361 28 I HA -0.531 3.585 4.170 -0.090 0.000 0.251 28 I C 1.522 177.577 176.117 -0.103 0.000 1.133 28 I CA 3.203 64.434 61.300 -0.115 0.000 1.413 28 I CB -0.464 37.475 38.000 -0.101 0.000 1.073 28 I HN -0.504 7.586 8.210 -0.197 0.002 0.424 29 H N 0.115 119.027 119.070 -0.262 0.000 2.333 29 H HA -0.231 4.254 4.556 -0.118 0.000 0.302 29 H C 2.319 177.609 175.328 -0.064 0.000 1.075 29 H CA 3.353 59.289 56.048 -0.187 0.000 1.348 29 H CB 0.194 29.754 29.762 -0.337 0.000 1.393 29 H HN -0.489 7.514 8.280 -0.223 0.144 0.509 30 Q N -1.761 117.981 119.800 -0.097 0.000 2.325 30 Q HA -0.440 3.975 4.340 0.126 0.000 0.211 30 Q C 2.089 178.050 176.000 -0.066 0.000 0.988 30 Q CA 3.787 59.584 55.803 -0.009 0.000 0.887 30 Q CB -0.521 28.243 28.738 0.043 0.000 0.915 30 Q HN 0.123 8.383 8.270 -0.017 0.000 0.440 31 R N -2.293 118.136 120.500 -0.118 0.000 2.070 31 R HA -0.218 4.088 4.340 -0.057 0.000 0.233 31 R C 3.127 179.349 176.300 -0.131 0.000 1.137 31 R CA 3.148 59.191 56.100 -0.096 0.000 0.945 31 R CB -0.980 29.269 30.300 -0.085 0.000 0.845 31 R HN -0.069 7.954 8.270 -0.128 0.170 0.430 32 T N -1.213 113.200 114.554 -0.236 0.000 2.760 32 T HA -0.318 3.929 4.350 -0.173 0.000 0.269 32 T C 0.779 175.315 174.700 -0.273 0.000 1.047 32 T CA 3.337 65.271 62.100 -0.276 0.000 1.139 32 T CB -0.272 68.365 68.868 -0.385 0.000 0.855 32 T HN -0.339 7.739 8.240 -0.270 0.000 0.471 33 H N -1.286 117.685 119.070 -0.166 0.000 2.307 33 H HA -0.005 4.600 4.556 -0.080 -0.097 0.303 33 H C 0.903 176.192 175.328 -0.064 0.000 1.073 33 H CA 2.204 58.191 56.048 -0.103 0.000 1.338 33 H CB 0.774 30.475 29.762 -0.101 0.000 1.389 33 H HN -0.713 7.261 8.280 -0.294 0.130 0.503 34 T N -1.249 113.342 114.554 0.062 0.000 2.933 34 T HA -0.246 4.124 4.350 0.033 0.000 0.263 34 T C 0.277 174.977 174.700 0.001 0.000 0.925 34 T CA 1.055 63.169 62.100 0.024 0.000 1.156 34 T CB -0.870 68.003 68.868 0.008 0.000 0.916 34 T HN -0.649 7.623 8.240 0.053 0.000 0.601 35 G N 5.301 114.105 108.800 0.006 0.000 3.445 35 G HA2 -0.287 3.673 3.960 0.001 0.000 0.680 35 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.680 35 G C -2.058 172.835 174.900 -0.013 0.000 0.972 35 G CA -0.067 45.031 45.100 -0.004 0.000 0.798 35 G HN -0.307 7.994 8.290 0.018 0.000 0.461 36 E N 1.147 121.342 120.200 -0.008 0.000 2.437 36 E HA 0.212 4.549 4.350 -0.022 0.000 0.280 36 E C -1.592 175.004 176.600 -0.007 0.000 1.044 36 E CA -1.267 55.124 56.400 -0.015 0.000 0.826 36 E CB 1.794 31.480 29.700 -0.023 0.000 1.358 36 E HN -0.244 8.115 8.360 -0.001 0.000 0.459 37 S N -0.601 115.093 115.700 -0.009 0.000 2.617 37 S HA 0.320 4.788 4.470 -0.003 0.000 0.283 37 S C -0.430 174.169 174.600 -0.001 0.000 1.189 37 S CA -0.197 58.000 58.200 -0.005 0.000 1.036 37 S CB 0.732 63.929 63.200 -0.006 0.000 1.014 37 S HN 0.226 8.527 8.310 -0.015 0.000 0.522 38 G N 1.443 110.244 108.800 0.002 0.000 2.379 38 G HA2 -0.136 3.826 3.960 0.004 0.000 0.609 38 G HA3 -0.136 3.827 3.960 0.006 0.000 0.609 38 G C -2.538 172.365 174.900 0.007 0.000 1.484 38 G CA -0.362 44.741 45.100 0.004 0.000 0.921 38 G HN -0.175 8.116 8.290 0.001 0.000 0.658 39 P HA 0.015 4.439 4.420 0.006 0.000 0.234 39 P C -0.182 177.124 177.300 0.010 0.000 1.167 39 P CA 0.235 63.339 63.100 0.007 0.000 0.763 39 P CB 0.612 32.316 31.700 0.006 0.000 0.835 40 S N 0.132 115.840 115.700 0.012 0.000 3.355 40 S HA -0.066 4.413 4.470 0.015 0.000 0.293 40 S C -0.871 173.739 174.600 0.016 0.000 1.197 40 S CA 0.610 58.820 58.200 0.016 0.000 1.117 40 S CB -0.318 62.895 63.200 0.022 0.000 1.587 40 S HN -0.142 8.093 8.310 0.012 0.082 0.536 41 S N 4.401 120.108 115.700 0.013 0.000 2.566 41 S HA 0.245 4.723 4.470 0.014 0.000 0.298 41 S C -0.514 174.092 174.600 0.011 0.000 1.083 41 S CA -0.892 57.316 58.200 0.012 0.000 0.978 41 S CB 1.238 64.443 63.200 0.009 0.000 1.073 41 S HN -0.192 8.106 8.310 0.011 0.019 0.491 42 G N 0.000 108.806 108.800 0.010 0.000 5.446 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 42 G CA 0.000 45.105 45.100 0.008 0.000 0.502 42 G HN 0.000 8.296 8.290 0.010 0.000 0.925