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 2eoe_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCNECGK VFTQNSHLAN HQRIHTGVKP 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 0.693 116.393 115.700 -0.000 0.000 3.425 2 S HA -0.235 4.234 4.470 -0.000 0.000 0.377 2 S C 0.183 174.783 174.600 -0.001 0.000 0.989 2 S CA 0.539 58.739 58.200 -0.001 0.000 1.183 2 S CB 0.358 63.557 63.200 -0.001 0.000 0.908 2 S HN 0.285 8.595 8.310 -0.000 0.000 0.472 3 S N 1.135 116.835 115.700 -0.001 0.000 2.930 3 S HA 0.083 4.552 4.470 -0.002 0.000 0.257 3 S C 0.228 174.827 174.600 -0.002 0.000 1.208 3 S CA 0.277 58.476 58.200 -0.001 0.000 1.233 3 S CB -0.267 62.932 63.200 -0.001 0.000 0.900 3 S HN 0.138 8.436 8.310 -0.001 0.012 0.472 4 G N 0.679 109.478 108.800 -0.002 0.000 2.532 4 G HA2 0.082 4.041 3.960 -0.002 0.000 0.291 4 G HA3 0.082 4.042 3.960 -0.001 0.000 0.291 4 G C -0.853 174.046 174.900 -0.002 0.000 1.349 4 G CA -0.396 44.703 45.100 -0.002 0.000 1.038 4 G HN -0.727 7.443 8.290 -0.001 0.119 0.518 5 S N 0.223 115.922 115.700 -0.002 0.000 3.315 5 S HA 0.128 4.596 4.470 -0.003 0.000 0.195 5 S C -0.757 173.841 174.600 -0.003 0.000 1.394 5 S CA -0.509 57.689 58.200 -0.003 0.000 0.983 5 S CB -0.931 62.267 63.200 -0.003 0.000 1.370 5 S HN -0.121 8.187 8.310 -0.002 0.000 0.491 6 S N 5.506 121.204 115.700 -0.003 0.000 2.252 6 S HA 0.199 4.668 4.470 -0.003 0.000 0.187 6 S C -0.672 173.926 174.600 -0.004 0.000 1.587 6 S CA 0.329 58.527 58.200 -0.003 0.000 1.215 6 S CB -0.777 62.421 63.200 -0.002 0.000 1.085 6 S HN -0.042 8.224 8.310 -0.003 0.042 0.466 7 G N 5.243 114.040 108.800 -0.004 0.000 3.715 7 G HA2 -0.108 3.849 3.960 -0.004 0.000 0.228 7 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.228 7 G C -1.235 173.661 174.900 -0.006 0.000 1.825 7 G CA 0.302 45.399 45.100 -0.005 0.000 1.134 7 G HN -0.029 8.259 8.290 -0.004 0.000 0.556 8 T N 0.060 114.611 114.554 -0.006 0.000 2.832 8 T HA 0.000 4.345 4.350 -0.008 0.000 0.296 8 T C -0.154 174.540 174.700 -0.009 0.000 0.968 8 T CA -0.378 61.718 62.100 -0.007 0.000 1.107 8 T CB 0.274 69.138 68.868 -0.007 0.000 0.916 8 T HN -0.558 7.679 8.240 -0.005 0.000 0.517 9 G N 2.808 111.602 108.800 -0.011 0.000 2.163 9 G HA2 -0.132 3.820 3.960 -0.013 0.000 0.191 9 G HA3 -0.132 3.821 3.960 -0.012 0.000 0.191 9 G C -1.249 173.642 174.900 -0.016 0.000 1.517 9 G CA -0.256 44.837 45.100 -0.013 0.000 1.024 9 G HN -0.231 8.053 8.290 -0.011 0.000 0.664 10 E N 2.404 122.593 120.200 -0.019 0.000 1.998 10 E HA 0.237 4.570 4.350 -0.028 0.000 0.257 10 E C -0.483 176.099 176.600 -0.030 0.000 1.038 10 E CA -0.873 55.512 56.400 -0.025 0.000 0.869 10 E CB -0.470 29.216 29.700 -0.023 0.000 1.135 10 E HN 0.250 8.600 8.360 -0.017 0.000 0.430 11 K N 3.983 124.361 120.400 -0.037 0.000 2.385 11 K HA 0.370 4.669 4.320 -0.036 0.000 0.248 11 K C -1.341 175.201 176.600 -0.097 0.000 0.955 11 K CA -2.693 53.570 56.287 -0.041 0.000 0.816 11 K CB 0.978 33.471 32.500 -0.012 0.000 1.250 11 K HN -0.379 7.850 8.250 -0.035 0.000 0.434 12 P HA -0.137 4.033 4.420 -0.418 0.000 0.217 12 P C -0.916 175.948 177.300 -0.726 0.000 1.151 12 P CA 0.893 63.728 63.100 -0.440 0.000 0.828 12 P CB 0.565 32.043 31.700 -0.371 0.000 0.788 13 Y N -3.037 117.310 120.300 0.077 0.000 2.317 13 Y HA 0.099 4.715 4.550 0.110 0.000 0.325 13 Y C -2.158 173.830 175.900 0.147 0.000 1.066 13 Y CA -0.879 57.299 58.100 0.129 0.000 1.203 13 Y CB 0.802 39.372 38.460 0.183 0.000 1.127 13 Y HN -0.459 7.857 8.280 0.060 0.000 0.451 14 K N 4.311 124.848 120.400 0.229 0.000 2.443 14 K HA 0.516 5.113 4.320 0.154 -0.185 0.252 14 K C -1.042 175.673 176.600 0.192 0.000 0.933 14 K CA -1.557 54.828 56.287 0.163 0.000 0.792 14 K CB 3.441 35.980 32.500 0.064 0.000 1.185 14 K HN 0.065 8.426 8.250 0.186 0.000 0.425 15 C N 9.917 129.363 119.300 0.243 0.000 2.756 15 C HA 0.166 4.757 4.460 0.218 0.000 0.504 15 C C 0.814 175.850 174.990 0.078 0.000 1.028 15 C CA -1.024 58.138 59.018 0.241 0.000 1.167 15 C CB -2.829 25.208 27.740 0.495 0.000 1.444 15 C HN 0.732 8.985 8.230 0.231 0.115 0.577 16 N N 6.206 124.928 118.700 0.037 0.000 2.144 16 N HA -0.453 4.290 4.740 0.005 0.000 0.195 16 N C 0.283 175.756 175.510 -0.062 0.000 1.006 16 N CA 3.691 56.736 53.050 -0.007 0.000 0.880 16 N CB 0.013 38.495 38.487 -0.008 0.000 1.018 16 N HN 0.063 8.431 8.380 0.060 0.048 0.443 17 E N -1.737 118.363 120.200 -0.166 0.000 2.068 17 E HA -0.263 3.953 4.350 -0.224 0.000 0.207 17 E C 1.216 177.689 176.600 -0.213 0.000 1.032 17 E CA 2.420 58.611 56.400 -0.349 0.000 0.839 17 E CB -0.165 28.929 29.700 -1.010 0.000 0.758 17 E HN 0.107 8.354 8.360 -0.148 0.024 0.457 18 C N -5.144 114.091 119.300 -0.108 0.000 2.487 18 C HA 0.183 4.701 4.460 0.097 0.000 0.311 18 C C 1.263 176.297 174.990 0.074 0.000 1.367 18 C CA -0.260 58.821 59.018 0.104 0.000 1.865 18 C CB 2.455 30.397 27.740 0.337 0.000 2.277 18 C HN -0.132 8.021 8.230 -0.128 0.000 0.521 19 G N 2.322 111.162 108.800 0.068 0.000 2.247 19 G HA2 -0.263 3.709 3.960 0.021 0.000 0.111 19 G HA3 -0.263 3.709 3.960 0.020 0.000 0.111 19 G C -1.349 173.550 174.900 -0.002 0.000 1.045 19 G CA -0.271 44.846 45.100 0.029 0.000 0.715 19 G HN 0.376 8.636 8.290 0.096 0.088 0.485 20 K N -1.018 119.383 120.400 0.001 0.000 2.267 20 K HA 0.459 4.662 4.320 -0.196 0.000 0.236 20 K C -1.478 174.954 176.600 -0.280 0.000 1.030 20 K CA -1.655 54.518 56.287 -0.190 0.000 0.930 20 K CB 2.872 35.194 32.500 -0.297 0.000 1.182 20 K HN -0.599 7.708 8.250 0.095 0.000 0.474 21 V N -2.272 117.265 119.914 -0.629 0.000 2.932 21 V HA 0.564 4.784 4.120 -0.164 -0.199 0.307 21 V C -1.055 174.570 176.094 -0.781 0.000 1.147 21 V CA -0.837 61.195 62.300 -0.446 0.000 0.951 21 V CB 3.442 35.160 31.823 -0.174 0.000 1.031 21 V HN -0.042 7.657 8.190 -0.818 0.000 0.426 22 F N 4.499 124.515 119.950 0.109 0.000 2.561 22 F HA 0.340 4.913 4.527 0.076 0.000 0.313 22 F C 0.236 176.132 175.800 0.159 0.000 1.126 22 F CA -0.971 57.096 58.000 0.112 0.000 0.918 22 F CB 2.674 41.740 39.000 0.111 0.000 1.199 22 F HN 0.241 8.710 8.300 0.281 0.000 0.444 23 T N 2.692 117.422 114.554 0.294 0.000 2.665 23 T HA -0.340 4.154 4.350 0.239 0.000 0.268 23 T C 0.407 175.190 174.700 0.138 0.000 1.035 23 T CA 2.865 65.100 62.100 0.225 0.000 1.151 23 T CB 0.205 69.170 68.868 0.162 0.000 0.862 23 T HN 0.337 8.741 8.240 0.275 0.000 0.438 24 Q N -1.521 118.274 119.800 -0.008 0.000 2.212 24 Q HA 0.084 4.237 4.340 -0.312 0.000 0.238 24 Q C 0.771 176.314 176.000 -0.761 0.000 0.955 24 Q CA -0.660 54.917 55.803 -0.375 0.000 0.906 24 Q CB 1.674 30.061 28.738 -0.587 0.000 1.215 24 Q HN -0.242 8.148 8.270 0.201 0.000 0.478 25 N N 2.005 120.111 118.700 -0.991 0.000 2.173 25 N HA -0.283 3.469 4.740 -1.647 0.000 0.184 25 N C 1.688 176.933 175.510 -0.441 0.000 1.025 25 N CA 3.608 56.040 53.050 -1.029 0.000 0.852 25 N CB -1.036 37.109 38.487 -0.571 0.000 0.998 25 N HN 0.381 8.344 8.380 -0.695 0.000 0.427 26 S N -0.117 115.367 115.700 -0.360 0.000 2.374 26 S HA -0.354 4.016 4.470 -0.167 0.000 0.227 26 S C 1.747 176.228 174.600 -0.199 0.000 1.037 26 S CA 3.336 61.394 58.200 -0.238 0.000 1.024 26 S CB -0.416 62.649 63.200 -0.226 0.000 0.861 26 S HN 0.252 8.325 8.310 -0.394 0.000 0.456 27 H N 0.893 119.797 119.070 -0.278 0.000 2.319 27 H HA -0.281 4.084 4.556 -0.319 0.000 0.299 27 H C 2.429 177.289 175.328 -0.781 0.000 1.092 27 H CA 2.384 58.184 56.048 -0.413 0.000 1.302 27 H CB -0.041 29.561 29.762 -0.266 0.000 1.373 27 H HN 0.183 8.188 8.280 -0.442 0.010 0.497 28 L N -1.029 119.885 121.223 -0.516 0.000 2.027 28 L HA -0.299 3.447 4.340 -0.990 0.000 0.206 28 L C 0.832 177.619 176.870 -0.139 0.000 1.074 28 L CA 2.784 57.383 54.840 -0.400 0.000 0.745 28 L CB -0.634 41.503 42.059 0.129 0.000 0.898 28 L HN -0.688 7.288 8.230 -0.295 0.078 0.433 29 A N -0.863 121.898 122.820 -0.098 0.000 1.865 29 A HA -0.425 3.896 4.320 0.002 0.000 0.217 29 A C 2.055 179.609 177.584 -0.051 0.000 1.191 29 A CA 3.148 55.160 52.037 -0.043 0.000 0.623 29 A CB -0.891 18.081 19.000 -0.046 0.000 0.826 29 A HN 0.170 8.240 8.150 -0.132 0.000 0.444 30 N N -2.758 115.895 118.700 -0.079 0.000 2.205 30 N HA -0.288 4.424 4.740 -0.045 0.000 0.186 30 N C 2.675 178.156 175.510 -0.050 0.000 1.015 30 N CA 2.469 55.483 53.050 -0.059 0.000 0.862 30 N CB -0.002 38.455 38.487 -0.051 0.000 0.986 30 N HN 0.091 8.302 8.380 -0.104 0.107 0.429 31 H N 1.857 120.808 119.070 -0.198 0.000 2.326 31 H HA -0.116 4.370 4.556 -0.118 0.000 0.301 31 H C 2.084 177.408 175.328 -0.006 0.000 1.081 31 H CA 3.224 59.184 56.048 -0.148 0.000 1.334 31 H CB 0.295 29.873 29.762 -0.306 0.000 1.385 31 H HN -0.473 7.621 8.280 -0.120 0.114 0.504 32 Q N -2.019 117.744 119.800 -0.061 0.000 2.376 32 Q HA -0.347 4.071 4.340 0.132 0.000 0.211 32 Q C 2.556 178.522 176.000 -0.056 0.000 0.986 32 Q CA 2.683 58.490 55.803 0.006 0.000 0.886 32 Q CB -0.501 28.275 28.738 0.064 0.000 0.927 32 Q HN 0.142 8.429 8.270 0.028 0.000 0.457 33 R N -0.967 119.475 120.500 -0.097 0.000 2.103 33 R HA -0.319 3.992 4.340 -0.048 0.000 0.242 33 R C 2.429 178.654 176.300 -0.125 0.000 1.142 33 R CA 2.602 58.652 56.100 -0.084 0.000 0.960 33 R CB -0.377 29.881 30.300 -0.071 0.000 0.858 33 R HN -0.621 7.403 8.270 -0.094 0.190 0.439 34 I N -8.547 111.877 120.570 -0.243 0.000 2.830 34 I HA -0.173 3.885 4.170 -0.187 0.000 0.263 34 I C 0.547 176.464 176.117 -0.333 0.000 1.230 34 I CA 2.064 63.183 61.300 -0.302 0.000 1.480 34 I CB -0.136 37.620 38.000 -0.408 0.000 1.095 34 I HN -0.407 7.610 8.210 -0.305 0.010 0.455 35 H N 2.031 121.020 119.070 -0.137 0.000 2.727 35 H HA 0.262 4.779 4.556 -0.065 0.000 0.312 35 H C -0.840 174.457 175.328 -0.051 0.000 1.204 35 H CA -0.071 55.926 56.048 -0.084 0.000 1.122 35 H CB -1.130 28.581 29.762 -0.084 0.000 1.453 35 H HN -0.195 7.769 8.280 -0.203 0.193 0.514 36 T N -1.139 113.427 114.554 0.020 0.000 2.831 36 T HA -0.042 4.324 4.350 0.026 0.000 0.333 36 T C -0.709 173.986 174.700 -0.008 0.000 1.684 36 T CA -0.529 61.580 62.100 0.014 0.000 1.049 36 T CB 1.512 70.389 68.868 0.015 0.000 1.518 36 T HN -0.892 7.227 8.240 -0.032 0.102 0.491 37 G N 1.058 109.856 108.800 -0.003 0.000 2.265 37 G HA2 0.012 3.967 3.960 -0.009 0.000 0.240 37 G HA3 0.012 3.970 3.960 -0.004 0.000 0.240 37 G C -0.332 174.560 174.900 -0.013 0.000 1.270 37 G CA 0.265 45.360 45.100 -0.008 0.000 0.901 37 G HN -0.148 8.145 8.290 0.004 0.000 0.507 38 V N 2.885 122.789 119.914 -0.017 0.000 2.771 38 V HA 0.070 4.179 4.120 -0.017 0.000 0.355 38 V C -0.924 175.161 176.094 -0.015 0.000 1.289 38 V CA -0.418 61.871 62.300 -0.019 0.000 1.231 38 V CB 0.800 32.606 31.823 -0.028 0.000 1.396 38 V HN 0.001 8.181 8.190 -0.017 0.000 0.628 39 K N 3.202 123.596 120.400 -0.011 0.000 2.436 39 K HA 0.122 4.436 4.320 -0.009 0.000 0.275 39 K C -0.992 175.603 176.600 -0.009 0.000 0.999 39 K CA -1.451 54.831 56.287 -0.009 0.000 0.980 39 K CB -0.009 32.487 32.500 -0.007 0.000 0.919 39 K HN -0.407 7.837 8.250 -0.010 0.000 0.484 40 P HA 0.090 4.505 4.420 -0.008 0.000 0.259 40 P C -1.259 176.038 177.300 -0.006 0.000 1.635 40 P CA -0.021 63.075 63.100 -0.007 0.000 1.199 40 P CB -0.781 30.915 31.700 -0.007 0.000 1.850 41 S N 4.071 119.767 115.700 -0.006 0.000 2.452 41 S HA 0.089 4.557 4.470 -0.004 0.000 0.225 41 S C 1.220 175.817 174.600 -0.005 0.000 1.057 41 S CA 1.253 59.450 58.200 -0.005 0.000 0.949 41 S CB 0.921 64.118 63.200 -0.005 0.000 0.836 41 S HN 0.050 8.332 8.310 -0.007 0.024 0.518 42 G N 2.385 111.182 108.800 -0.005 0.000 2.418 42 G HA2 0.116 4.074 3.960 -0.005 0.000 0.276 42 G HA3 0.116 4.073 3.960 -0.006 0.000 0.276 42 G C -1.692 173.205 174.900 -0.005 0.000 1.442 42 G CA -0.937 44.160 45.100 -0.005 0.000 1.066 42 G HN -0.035 8.252 8.290 -0.006 0.000 0.553 43 P HA -0.050 4.368 4.420 -0.004 0.000 0.239 43 P C -1.133 176.164 177.300 -0.005 0.000 1.184 43 P CA 0.279 63.376 63.100 -0.004 0.000 0.760 43 P CB 0.353 32.050 31.700 -0.004 0.000 0.884 44 S N 0.158 115.854 115.700 -0.005 0.000 2.545 44 S HA -0.025 4.441 4.470 -0.006 0.000 0.275 44 S C -0.146 174.451 174.600 -0.006 0.000 1.299 44 S CA 0.030 58.226 58.200 -0.006 0.000 1.048 44 S CB 0.633 63.829 63.200 -0.007 0.000 0.938 44 S HN -0.362 7.832 8.310 -0.006 0.113 0.496 45 S N 3.045 118.742 115.700 -0.005 0.000 2.457 45 S HA 0.118 4.585 4.470 -0.005 0.000 0.237 45 S C -0.004 174.593 174.600 -0.005 0.000 1.213 45 S CA -0.346 57.851 58.200 -0.005 0.000 1.218 45 S CB 0.282 63.480 63.200 -0.004 0.000 0.922 45 S HN 0.070 8.377 8.310 -0.005 0.000 0.488 46 G N 0.000 108.796 108.800 -0.006 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 46 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 46 G HN 0.000 8.221 8.290 -0.007 0.065 0.925