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 2yts_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYICNECGK SFIQKSHLNR HRRIHTGEKP 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 2.208 117.905 115.700 -0.005 0.000 2.409 2 S HA 0.187 4.653 4.470 -0.005 0.000 0.308 2 S C 1.065 175.663 174.600 -0.005 0.000 1.080 2 S CA -0.708 57.489 58.200 -0.005 0.000 1.081 2 S CB 0.851 64.048 63.200 -0.006 0.000 1.009 2 S HN 0.072 8.379 8.310 -0.004 0.000 0.502 3 S N 6.252 121.949 115.700 -0.004 0.000 2.372 3 S HA -0.218 4.249 4.470 -0.004 0.000 0.227 3 S C 0.200 174.797 174.600 -0.004 0.000 1.044 3 S CA 1.604 59.801 58.200 -0.004 0.000 1.050 3 S CB 0.521 63.719 63.200 -0.004 0.000 0.901 3 S HN 0.713 9.021 8.310 -0.004 0.000 0.447 4 G N -0.558 108.239 108.800 -0.005 0.000 3.319 4 G HA2 0.030 3.988 3.960 -0.005 0.000 0.158 4 G HA3 0.030 3.988 3.960 -0.005 0.000 0.158 4 G C -2.213 172.684 174.900 -0.006 0.000 1.205 4 G CA -0.183 44.914 45.100 -0.005 0.000 1.252 4 G HN -0.287 7.997 8.290 -0.005 0.003 0.668 5 S N 1.628 117.324 115.700 -0.006 0.000 2.485 5 S HA 0.107 4.573 4.470 -0.007 0.000 0.312 5 S C -0.180 174.416 174.600 -0.007 0.000 1.102 5 S CA 0.134 58.330 58.200 -0.007 0.000 1.066 5 S CB 0.012 63.208 63.200 -0.006 0.000 1.102 5 S HN 0.120 8.426 8.310 -0.005 0.000 0.519 6 S N 6.880 122.576 115.700 -0.008 0.000 2.517 6 S HA 0.096 4.561 4.470 -0.008 0.000 0.228 6 S C 0.512 175.106 174.600 -0.011 0.000 1.060 6 S CA 0.635 58.830 58.200 -0.009 0.000 0.937 6 S CB 1.034 64.228 63.200 -0.009 0.000 0.840 6 S HN -0.099 8.206 8.310 -0.008 0.000 0.546 7 G N 2.314 111.107 108.800 -0.012 0.000 2.915 7 G HA2 0.200 4.151 3.960 -0.015 0.000 0.298 7 G HA3 0.200 4.151 3.960 -0.015 0.000 0.298 7 G C -0.401 174.491 174.900 -0.013 0.000 0.837 7 G CA -0.208 44.884 45.100 -0.014 0.000 1.752 7 G HN 0.289 8.573 8.290 -0.011 0.000 0.526 8 T N 4.061 118.608 114.554 -0.012 0.000 2.809 8 T HA -0.076 4.267 4.350 -0.011 0.000 0.260 8 T C 1.451 176.143 174.700 -0.013 0.000 1.039 8 T CA 1.649 63.742 62.100 -0.011 0.000 1.141 8 T CB 0.278 69.140 68.868 -0.009 0.000 0.869 8 T HN -0.508 7.725 8.240 -0.012 0.000 0.437 9 G N 2.946 111.738 108.800 -0.013 0.000 3.506 9 G HA2 0.199 4.151 3.960 -0.013 0.000 0.268 9 G HA3 0.199 4.152 3.960 -0.011 0.000 0.268 9 G C -1.784 173.106 174.900 -0.017 0.000 0.959 9 G CA -0.912 44.180 45.100 -0.014 0.000 1.823 9 G HN 0.141 8.423 8.290 -0.013 0.000 0.615 10 E N 2.051 122.239 120.200 -0.020 0.000 2.341 10 E HA -0.133 4.203 4.350 -0.023 0.000 0.256 10 E C -0.487 176.096 176.600 -0.029 0.000 1.125 10 E CA 0.001 56.386 56.400 -0.024 0.000 0.939 10 E CB -0.397 29.288 29.700 -0.025 0.000 0.991 10 E HN -0.544 7.751 8.360 -0.019 0.054 0.458 11 K N 7.280 127.666 120.400 -0.023 0.000 2.414 11 K HA -0.020 4.292 4.320 -0.013 0.000 0.272 11 K C -0.307 176.261 176.600 -0.054 0.000 0.993 11 K CA -1.053 55.224 56.287 -0.016 0.000 0.964 11 K CB -0.393 32.116 32.500 0.016 0.000 0.925 11 K HN 0.098 8.335 8.250 -0.022 0.000 0.487 12 P HA -0.058 4.218 4.420 -0.240 0.000 0.215 12 P C -0.751 176.335 177.300 -0.355 0.000 1.157 12 P CA 1.273 64.174 63.100 -0.332 0.000 0.859 12 P CB 0.500 31.843 31.700 -0.594 0.000 0.786 13 Y N -2.198 118.150 120.300 0.079 0.000 2.341 13 Y HA 0.115 4.724 4.550 0.099 0.000 0.340 13 Y C -1.667 174.332 175.900 0.165 0.000 0.997 13 Y CA -0.615 57.560 58.100 0.125 0.000 1.149 13 Y CB 0.743 39.296 38.460 0.155 0.000 1.171 13 Y HN -0.661 7.604 8.280 -0.024 0.000 0.494 14 I N 2.302 123.031 120.570 0.266 0.000 2.571 14 I HA 0.384 4.807 4.170 0.196 -0.135 0.289 14 I C -1.007 175.238 176.117 0.212 0.000 1.115 14 I CA -1.633 59.782 61.300 0.192 0.000 1.045 14 I CB 3.628 41.674 38.000 0.078 0.000 1.238 14 I HN 0.030 8.381 8.210 0.236 0.000 0.424 15 C N 7.299 126.755 119.300 0.260 0.000 2.657 15 C HA 0.059 4.688 4.460 0.281 0.000 0.404 15 C C 0.420 175.509 174.990 0.165 0.000 1.291 15 C CA 0.260 59.446 59.018 0.280 0.000 2.218 15 C CB 1.565 29.572 27.740 0.444 0.000 2.687 15 C HN 0.520 8.803 8.230 0.253 0.098 0.634 16 N N 3.781 122.560 118.700 0.132 0.000 2.407 16 N HA -0.027 4.746 4.740 0.055 0.000 0.182 16 N C 0.577 176.093 175.510 0.009 0.000 1.079 16 N CA 1.603 54.690 53.050 0.062 0.000 0.882 16 N CB 0.517 39.034 38.487 0.049 0.000 1.106 16 N HN 0.381 8.855 8.380 0.157 0.000 0.461 17 E N -0.096 120.084 120.200 -0.032 0.000 2.038 17 E HA -0.220 4.023 4.350 -0.179 0.000 0.195 17 E C 0.690 177.157 176.600 -0.223 0.000 1.000 17 E CA 2.314 58.568 56.400 -0.243 0.000 0.803 17 E CB 0.235 29.531 29.700 -0.673 0.000 0.750 17 E HN 0.505 8.891 8.360 0.043 0.000 0.448 18 C N -5.542 113.712 119.300 -0.078 0.000 2.464 18 C HA 0.361 4.816 4.460 -0.007 0.000 0.348 18 C C 0.149 175.180 174.990 0.068 0.000 1.367 18 C CA -0.120 58.929 59.018 0.051 0.000 2.012 18 C CB 2.263 30.162 27.740 0.264 0.000 2.434 18 C HN -0.042 8.219 8.230 0.051 0.000 0.536 19 G N 1.330 110.187 108.800 0.095 0.000 2.455 19 G HA2 -0.317 3.849 3.960 0.047 0.000 0.169 19 G HA3 -0.317 3.659 3.960 0.026 0.000 0.169 19 G C -1.311 173.592 174.900 0.005 0.000 1.074 19 G CA -0.372 44.756 45.100 0.046 0.000 0.796 19 G HN -0.314 8.071 8.290 0.159 0.000 0.489 20 K N -0.773 119.622 120.400 -0.009 0.000 2.211 20 K HA 0.360 4.558 4.320 -0.202 0.000 0.237 20 K C -1.501 174.885 176.600 -0.357 0.000 1.002 20 K CA -1.942 54.207 56.287 -0.230 0.000 0.885 20 K CB 2.349 34.626 32.500 -0.371 0.000 1.136 20 K HN -0.097 8.208 8.250 0.092 0.000 0.448 21 S N 0.342 115.680 115.700 -0.605 0.000 2.566 21 S HA 0.635 5.102 4.470 -0.207 -0.121 0.298 21 S C -0.888 173.219 174.600 -0.821 0.000 1.083 21 S CA -0.733 57.193 58.200 -0.455 0.000 0.978 21 S CB 2.036 65.113 63.200 -0.205 0.000 1.073 21 S HN 0.098 8.030 8.310 -0.631 0.000 0.491 22 F N 0.712 120.701 119.950 0.065 0.000 2.692 22 F HA 0.365 4.938 4.527 0.077 0.000 0.320 22 F C -0.799 175.100 175.800 0.165 0.000 1.123 22 F CA -0.797 57.262 58.000 0.099 0.000 0.961 22 F CB 2.684 41.735 39.000 0.085 0.000 1.383 22 F HN 0.550 8.949 8.300 0.165 0.000 0.483 23 I N -1.262 119.516 120.570 0.346 0.000 3.194 23 I HA 0.004 4.340 4.170 0.277 0.000 0.271 23 I C -0.236 176.024 176.117 0.239 0.000 1.150 23 I CA 0.609 62.059 61.300 0.250 0.000 1.440 23 I CB 1.213 39.282 38.000 0.114 0.000 1.276 23 I HN 0.405 8.839 8.210 0.373 0.000 0.457 24 Q N -1.215 118.548 119.800 -0.060 0.000 2.221 24 Q HA -0.013 4.222 4.340 -0.174 0.000 0.242 24 Q C 0.645 176.198 176.000 -0.745 0.000 0.940 24 Q CA -0.543 55.067 55.803 -0.323 0.000 0.896 24 Q CB 2.084 30.534 28.738 -0.480 0.000 1.226 24 Q HN -0.119 8.105 8.270 -0.077 0.000 0.463 25 K N 2.866 122.696 120.400 -0.950 0.000 2.031 25 K HA -0.283 2.963 4.320 -1.790 0.000 0.205 25 K C 1.261 177.581 176.600 -0.466 0.000 1.049 25 K CA 3.503 59.159 56.287 -1.051 0.000 0.939 25 K CB -0.399 31.758 32.500 -0.573 0.000 0.717 25 K HN 0.612 8.508 8.250 -0.590 0.000 0.438 26 S N -0.308 115.221 115.700 -0.285 0.000 2.370 26 S HA -0.315 4.074 4.470 -0.134 0.000 0.226 26 S C 2.072 176.608 174.600 -0.106 0.000 1.033 26 S CA 3.600 61.713 58.200 -0.145 0.000 1.011 26 S CB -1.453 61.702 63.200 -0.075 0.000 0.852 26 S HN 0.194 8.332 8.310 -0.286 0.000 0.457 27 H N 2.566 121.460 119.070 -0.292 0.000 2.319 27 H HA -0.262 4.144 4.556 -0.249 0.000 0.297 27 H C 2.482 177.421 175.328 -0.648 0.000 1.097 27 H CA 2.731 58.568 56.048 -0.353 0.000 1.285 27 H CB 0.108 29.722 29.762 -0.246 0.000 1.368 27 H HN -0.093 8.116 8.280 -0.102 0.010 0.495 28 L N -1.076 119.794 121.223 -0.588 0.000 2.007 28 L HA -0.293 3.217 4.340 -1.384 0.000 0.205 28 L C 1.154 177.863 176.870 -0.268 0.000 1.073 28 L CA 3.078 57.514 54.840 -0.675 0.000 0.744 28 L CB -0.082 41.819 42.059 -0.264 0.000 0.898 28 L HN -0.650 7.324 8.230 -0.426 0.000 0.435 29 N N -1.291 117.301 118.700 -0.179 0.000 2.258 29 N HA -0.428 4.286 4.740 -0.043 0.000 0.187 29 N C 2.329 177.783 175.510 -0.094 0.000 1.012 29 N CA 3.763 56.758 53.050 -0.092 0.000 0.870 29 N CB -0.065 38.373 38.487 -0.083 0.000 0.977 29 N HN 0.019 8.267 8.380 -0.220 0.000 0.434 30 R N -2.485 117.936 120.500 -0.132 0.000 2.246 30 R HA -0.117 4.166 4.340 -0.096 0.000 0.199 30 R C 1.210 177.430 176.300 -0.134 0.000 0.984 30 R CA 1.941 57.970 56.100 -0.119 0.000 1.015 30 R CB 0.094 30.327 30.300 -0.111 0.000 0.930 30 R HN 0.008 8.042 8.270 -0.174 0.131 0.475 31 H N 0.165 119.062 119.070 -0.288 0.000 2.370 31 H HA 0.027 4.450 4.556 -0.222 0.000 0.304 31 H C 2.047 177.250 175.328 -0.209 0.000 1.055 31 H CA 2.868 58.754 56.048 -0.269 0.000 1.373 31 H CB 0.887 30.397 29.762 -0.420 0.000 1.423 31 H HN -0.031 7.953 8.280 -0.166 0.196 0.533 32 R N -0.743 119.714 120.500 -0.071 0.000 2.174 32 R HA -0.395 4.005 4.340 0.099 0.000 0.253 32 R C 2.493 178.692 176.300 -0.168 0.000 1.165 32 R CA 3.879 59.976 56.100 -0.005 0.000 0.984 32 R CB -0.406 29.981 30.300 0.145 0.000 0.873 32 R HN 0.359 8.674 8.270 0.076 0.000 0.456 33 R N -3.009 117.388 120.500 -0.171 0.000 2.096 33 R HA -0.379 3.987 4.340 -0.074 -0.071 0.240 33 R C 1.748 177.917 176.300 -0.219 0.000 1.139 33 R CA 2.513 58.527 56.100 -0.143 0.000 0.952 33 R CB -0.727 29.503 30.300 -0.118 0.000 0.854 33 R HN -0.467 7.691 8.270 -0.146 0.024 0.436 34 I N -5.518 114.821 120.570 -0.385 0.000 2.191 34 I HA -0.474 3.544 4.170 -0.255 0.000 0.248 34 I C 1.521 177.447 176.117 -0.318 0.000 1.061 34 I CA 2.878 63.934 61.300 -0.408 0.000 1.329 34 I CB -0.501 37.133 38.000 -0.611 0.000 1.024 34 I HN -0.137 7.719 8.210 -0.431 0.096 0.423 35 H N -1.661 117.336 119.070 -0.123 0.000 2.268 35 H HA -0.018 4.504 4.556 -0.056 0.000 0.304 35 H C 0.500 175.801 175.328 -0.045 0.000 1.064 35 H CA 1.315 57.323 56.048 -0.066 0.000 1.316 35 H CB 0.186 29.921 29.762 -0.045 0.000 1.386 35 H HN -0.459 7.260 8.280 -0.755 0.109 0.496 36 T N 0.729 115.335 114.554 0.086 0.000 2.743 36 T HA -0.085 4.289 4.350 0.040 0.000 0.293 36 T C -1.009 173.689 174.700 -0.003 0.000 0.945 36 T CA 0.759 62.881 62.100 0.037 0.000 1.030 36 T CB -0.307 68.585 68.868 0.039 0.000 0.912 36 T HN -0.784 7.517 8.240 0.102 0.000 0.483 37 G N 5.715 114.512 108.800 -0.006 0.000 2.512 37 G HA2 0.007 3.957 3.960 -0.018 0.000 0.186 37 G HA3 0.007 3.949 3.960 -0.030 0.000 0.186 37 G C -1.827 173.066 174.900 -0.012 0.000 1.189 37 G CA 0.431 45.521 45.100 -0.018 0.000 0.994 37 G HN -0.243 8.049 8.290 0.004 0.000 0.506 38 E N 1.641 121.831 120.200 -0.016 0.000 2.675 38 E HA 0.269 4.614 4.350 -0.008 0.000 0.236 38 E C -1.166 175.426 176.600 -0.013 0.000 1.059 38 E CA -0.077 56.315 56.400 -0.012 0.000 0.775 38 E CB 0.040 29.733 29.700 -0.012 0.000 1.356 38 E HN 0.136 8.483 8.360 -0.023 0.000 0.403 39 K N 4.664 125.058 120.400 -0.010 0.000 2.130 39 K HA 0.329 4.641 4.320 -0.013 0.000 0.268 39 K C -0.939 175.657 176.600 -0.007 0.000 0.983 39 K CA -2.060 54.221 56.287 -0.010 0.000 0.893 39 K CB 0.275 32.770 32.500 -0.008 0.000 1.066 39 K HN 0.057 8.303 8.250 -0.007 0.000 0.450 40 P HA -0.010 4.407 4.420 -0.005 0.000 0.214 40 P C -0.082 177.217 177.300 -0.003 0.000 1.162 40 P CA 0.431 63.528 63.100 -0.005 0.000 0.874 40 P CB 0.346 32.043 31.700 -0.006 0.000 0.784 41 S N -1.975 113.723 115.700 -0.003 0.000 2.546 41 S HA 0.137 4.607 4.470 -0.000 0.000 0.272 41 S C -1.397 173.203 174.600 0.000 0.000 1.140 41 S CA 0.095 58.294 58.200 -0.001 0.000 0.920 41 S CB 0.854 64.054 63.200 -0.001 0.000 1.083 41 S HN -0.403 7.905 8.310 -0.004 0.000 0.476 42 G N 2.457 111.258 108.800 0.002 0.000 2.742 42 G HA2 0.292 4.255 3.960 0.004 0.000 0.296 42 G HA3 0.292 4.256 3.960 0.006 0.000 0.296 42 G C -2.135 172.769 174.900 0.006 0.000 1.436 42 G CA -0.743 44.359 45.100 0.005 0.000 0.928 42 G HN -0.218 8.073 8.290 0.002 0.000 0.520 43 P HA -0.010 4.413 4.420 0.005 0.000 0.223 43 P C -0.277 177.028 177.300 0.008 0.000 1.151 43 P CA -0.250 62.854 63.100 0.007 0.000 0.787 43 P CB 0.794 32.499 31.700 0.008 0.000 0.788 44 S N -0.003 115.703 115.700 0.010 0.000 3.405 44 S HA -0.190 4.288 4.470 0.014 0.000 0.378 44 S C -0.943 173.662 174.600 0.008 0.000 1.012 44 S CA 0.360 58.567 58.200 0.011 0.000 1.144 44 S CB -0.207 62.999 63.200 0.009 0.000 0.903 44 S HN -0.099 8.183 8.310 0.012 0.035 0.470 45 S N -0.883 114.822 115.700 0.009 0.000 2.570 45 S HA 0.306 4.779 4.470 0.005 0.000 0.286 45 S C -1.311 173.294 174.600 0.008 0.000 1.099 45 S CA -0.229 57.975 58.200 0.007 0.000 0.913 45 S CB 1.651 64.854 63.200 0.006 0.000 1.085 45 S HN -0.564 7.730 8.310 0.010 0.022 0.480 46 G N 0.000 108.804 108.800 0.006 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 46 G CA 0.000 45.104 45.100 0.006 0.000 0.502 46 G HN 0.000 8.293 8.290 0.004 0.000 0.925