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 2emv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTRE KPYECSECGK AFIRNSQLIV HQRTHSGESG PSSG 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 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 2.077 117.778 115.700 0.001 0.000 2.536 2 S HA -0.071 4.399 4.470 0.001 0.000 0.290 2 S C 0.739 175.339 174.600 -0.000 0.000 1.302 2 S CA -0.444 57.756 58.200 0.001 0.000 1.037 2 S CB 1.052 64.252 63.200 0.001 0.000 0.804 2 S HN -0.160 8.151 8.310 0.002 0.000 0.506 3 S N 2.259 117.959 115.700 -0.001 0.000 2.629 3 S HA -0.178 4.292 4.470 -0.001 0.000 0.302 3 S C 0.522 175.121 174.600 -0.002 0.000 1.244 3 S CA 1.703 59.902 58.200 -0.001 0.000 1.098 3 S CB -0.119 63.080 63.200 -0.001 0.000 0.858 3 S HN 0.159 8.469 8.310 -0.000 0.000 0.502 4 G N 4.998 113.797 108.800 -0.002 0.000 3.514 4 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.197 4 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.197 4 G C -0.247 174.651 174.900 -0.004 0.000 1.098 4 G CA -0.337 44.761 45.100 -0.003 0.000 0.884 4 G HN 0.259 8.547 8.290 -0.002 0.000 0.433 5 S N 1.382 117.080 115.700 -0.004 0.000 3.427 5 S HA -0.401 4.067 4.470 -0.004 0.000 0.373 5 S C -0.228 174.369 174.600 -0.006 0.000 0.973 5 S CA 1.394 59.591 58.200 -0.004 0.000 1.218 5 S CB -1.733 61.465 63.200 -0.004 0.000 0.912 5 S HN -0.191 8.118 8.310 -0.003 0.000 0.483 6 S N 1.354 117.050 115.700 -0.007 0.000 3.530 6 S HA 0.044 4.509 4.470 -0.009 0.000 0.279 6 S C -0.152 174.442 174.600 -0.011 0.000 1.280 6 S CA -0.089 58.106 58.200 -0.009 0.000 0.946 6 S CB -0.459 62.735 63.200 -0.009 0.000 1.501 6 S HN -0.112 8.189 8.310 -0.006 0.006 0.498 7 G N 4.043 112.836 108.800 -0.011 0.000 2.760 7 G HA2 0.344 4.294 3.960 -0.017 0.000 0.285 7 G HA3 0.344 4.297 3.960 -0.011 0.000 0.285 7 G C -1.614 173.277 174.900 -0.014 0.000 1.496 7 G CA 0.305 45.397 45.100 -0.013 0.000 1.026 7 G HN -0.391 7.870 8.290 -0.010 0.023 0.536 8 T N 0.516 115.059 114.554 -0.018 0.000 2.840 8 T HA 0.185 4.526 4.350 -0.015 0.000 0.287 8 T C 0.722 175.408 174.700 -0.022 0.000 0.991 8 T CA -0.970 61.119 62.100 -0.018 0.000 0.964 8 T CB 1.696 70.553 68.868 -0.017 0.000 0.954 8 T HN -0.024 8.203 8.240 -0.022 0.000 0.438 9 R N 7.164 127.653 120.500 -0.019 0.000 3.268 9 R HA -0.004 4.322 4.340 -0.023 0.000 0.217 9 R C -0.120 176.168 176.300 -0.020 0.000 1.568 9 R CA 0.057 56.146 56.100 -0.020 0.000 1.322 9 R CB -1.152 29.139 30.300 -0.016 0.000 1.280 9 R HN 0.546 8.806 8.270 -0.016 0.000 0.667 10 E N 1.639 121.825 120.200 -0.023 0.000 2.106 10 E HA -0.158 4.183 4.350 -0.015 0.000 0.192 10 E C 0.225 176.819 176.600 -0.010 0.000 0.984 10 E CA 1.536 57.925 56.400 -0.018 0.000 0.806 10 E CB 0.274 29.962 29.700 -0.022 0.000 0.750 10 E HN -0.294 8.010 8.360 -0.029 0.039 0.458 11 K N -1.688 118.707 120.400 -0.008 0.000 2.143 11 K HA 0.243 4.585 4.320 0.037 0.000 0.272 11 K C -1.195 175.418 176.600 0.023 0.000 1.001 11 K CA -1.926 54.377 56.287 0.027 0.000 0.915 11 K CB 0.516 33.038 32.500 0.036 0.000 1.047 11 K HN -0.236 8.001 8.250 -0.023 0.000 0.458 12 P HA -0.102 4.255 4.420 -0.105 0.000 0.214 12 P C -0.447 176.777 177.300 -0.126 0.000 1.162 12 P CA 1.210 64.232 63.100 -0.130 0.000 0.874 12 P CB 0.598 32.123 31.700 -0.292 0.000 0.784 13 Y N 0.075 120.437 120.300 0.103 0.000 2.465 13 Y HA -0.226 4.378 4.550 0.091 0.000 0.331 13 Y C -1.300 174.740 175.900 0.234 0.000 1.102 13 Y CA 1.143 59.330 58.100 0.145 0.000 1.358 13 Y CB -0.444 38.109 38.460 0.155 0.000 1.213 13 Y HN -0.671 7.697 8.280 0.147 0.000 0.525 14 E N 2.203 122.584 120.200 0.301 0.000 2.288 14 E HA 0.456 5.194 4.350 0.321 -0.195 0.268 14 E C -1.463 175.285 176.600 0.246 0.000 0.885 14 E CA -2.060 54.494 56.400 0.258 0.000 0.767 14 E CB 4.192 33.963 29.700 0.119 0.000 1.220 14 E HN 0.047 8.546 8.360 0.231 0.000 0.427 15 C N 4.770 124.241 119.300 0.286 0.000 2.555 15 C HA 0.088 4.651 4.460 0.172 0.000 0.385 15 C C 0.774 175.806 174.990 0.070 0.000 1.296 15 C CA 0.193 59.336 59.018 0.209 0.000 1.757 15 C CB -0.319 27.623 27.740 0.337 0.000 2.445 15 C HN 0.317 8.676 8.230 0.308 0.056 0.571 16 S N 6.549 122.260 115.700 0.019 0.000 2.603 16 S HA -0.132 4.342 4.470 0.006 0.000 0.229 16 S C 0.402 174.961 174.600 -0.069 0.000 0.972 16 S CA 1.839 60.031 58.200 -0.013 0.000 0.935 16 S CB -0.351 62.844 63.200 -0.009 0.000 0.769 16 S HN 0.646 8.971 8.310 0.025 0.000 0.536 17 E N 0.093 120.191 120.200 -0.169 0.000 2.065 17 E HA -0.026 4.207 4.350 -0.195 0.000 0.191 17 E C 0.493 176.987 176.600 -0.176 0.000 0.960 17 E CA 1.377 57.584 56.400 -0.322 0.000 0.824 17 E CB 0.487 29.565 29.700 -1.037 0.000 0.793 17 E HN -0.046 8.126 8.360 -0.155 0.094 0.459 18 C N -5.536 113.700 119.300 -0.107 0.000 2.563 18 C HA 0.477 4.969 4.460 0.053 0.000 0.346 18 C C 1.023 176.045 174.990 0.054 0.000 1.334 18 C CA -0.013 59.039 59.018 0.056 0.000 1.938 18 C CB 3.173 31.038 27.740 0.208 0.000 2.445 18 C HN -0.235 7.910 8.230 -0.142 0.000 0.541 19 G N 1.183 110.021 108.800 0.063 0.000 2.198 19 G HA2 -0.244 3.859 3.960 0.052 0.000 0.156 19 G HA3 -0.244 3.736 3.960 0.033 0.000 0.156 19 G C -0.625 174.300 174.900 0.043 0.000 1.012 19 G CA -0.495 44.635 45.100 0.051 0.000 0.692 19 G HN -0.416 7.925 8.290 0.084 0.000 0.492 20 K N 0.050 120.484 120.400 0.056 0.000 2.174 20 K HA -0.171 4.057 4.320 -0.153 0.000 0.247 20 K C -1.184 175.345 176.600 -0.119 0.000 1.056 20 K CA 1.059 57.282 56.287 -0.105 0.000 0.799 20 K CB 0.907 33.250 32.500 -0.262 0.000 1.066 20 K HN -0.638 7.685 8.250 0.122 0.000 0.530 21 A N -2.098 120.428 122.820 -0.491 0.000 2.498 21 A HA 0.896 5.452 4.320 0.039 -0.213 0.298 21 A C -1.321 175.781 177.584 -0.803 0.000 1.075 21 A CA -0.864 50.980 52.037 -0.322 0.000 0.714 21 A CB 3.042 21.937 19.000 -0.176 0.000 1.299 21 A HN -0.110 7.580 8.150 -0.767 0.000 0.407 22 F N -2.341 117.655 119.950 0.076 0.000 2.654 22 F HA 0.308 4.856 4.527 0.036 0.000 0.308 22 F C -0.885 175.028 175.800 0.188 0.000 1.108 22 F CA -0.733 57.319 58.000 0.087 0.000 0.957 22 F CB 3.266 42.294 39.000 0.047 0.000 1.309 22 F HN 0.522 8.929 8.300 0.305 0.077 0.446 23 I N -0.536 120.217 120.570 0.306 0.000 2.480 23 I HA -0.233 4.088 4.170 0.253 0.000 0.251 23 I C -0.704 175.639 176.117 0.376 0.000 1.124 23 I CA 1.990 63.452 61.300 0.269 0.000 1.444 23 I CB 0.370 38.457 38.000 0.144 0.000 1.098 23 I HN 0.032 8.392 8.210 0.251 0.000 0.428 24 R N -2.692 117.901 120.500 0.154 0.000 2.686 24 R HA 0.247 4.623 4.340 0.061 0.000 0.286 24 R C -0.079 175.727 176.300 -0.823 0.000 0.969 24 R CA -2.141 53.858 56.100 -0.170 0.000 0.898 24 R CB 0.867 31.127 30.300 -0.066 0.000 1.183 24 R HN -0.520 7.833 8.270 0.139 0.000 0.456 25 N N 4.132 121.827 118.700 -1.676 0.000 2.021 25 N HA -0.458 3.306 4.740 -1.628 0.000 0.198 25 N C 1.525 176.687 175.510 -0.579 0.000 1.041 25 N CA 4.194 56.462 53.050 -1.304 0.000 0.862 25 N CB -0.193 37.876 38.487 -0.696 0.000 1.048 25 N HN 0.591 8.012 8.380 -1.598 0.000 0.427 26 S N -0.357 115.124 115.700 -0.364 0.000 2.399 26 S HA -0.433 3.924 4.470 -0.189 0.000 0.235 26 S C 1.938 176.409 174.600 -0.215 0.000 1.063 26 S CA 3.150 61.219 58.200 -0.218 0.000 1.070 26 S CB -0.673 62.447 63.200 -0.133 0.000 0.904 26 S HN 0.269 8.373 8.310 -0.343 0.000 0.456 27 Q N -0.678 118.991 119.800 -0.218 0.000 2.046 27 Q HA -0.261 4.052 4.340 -0.044 0.000 0.200 27 Q C 2.324 178.065 176.000 -0.431 0.000 0.975 27 Q CA 2.532 58.263 55.803 -0.120 0.000 0.836 27 Q CB -0.247 28.549 28.738 0.097 0.000 0.896 27 Q HN -0.338 7.666 8.270 -0.244 0.120 0.428 28 L N 0.430 121.119 121.223 -0.890 0.000 1.970 28 L HA -0.305 1.695 4.340 -3.900 0.000 0.212 28 L C 1.691 178.130 176.870 -0.719 0.000 1.071 28 L CA 2.737 56.584 54.840 -1.655 0.000 0.751 28 L CB -0.521 40.954 42.059 -0.973 0.000 0.889 28 L HN -0.464 7.308 8.230 -0.631 0.079 0.432 29 I N -1.733 118.593 120.570 -0.406 0.000 2.113 29 I HA -0.642 3.569 4.170 -0.171 -0.144 0.242 29 I C 2.323 178.353 176.117 -0.145 0.000 1.057 29 I CA 4.259 65.432 61.300 -0.212 0.000 1.314 29 I CB -0.409 37.495 38.000 -0.160 0.000 1.022 29 I HN -0.221 7.738 8.210 -0.419 0.000 0.408 30 V N -2.008 117.826 119.914 -0.134 0.000 2.370 30 V HA -0.606 3.488 4.120 -0.043 0.000 0.252 30 V C 2.064 178.164 176.094 0.010 0.000 1.068 30 V CA 4.121 66.393 62.300 -0.047 0.000 1.061 30 V CB -0.422 31.392 31.823 -0.014 0.000 0.656 30 V HN -0.599 7.486 8.190 -0.176 0.000 0.455 31 H N -2.147 116.872 119.070 -0.086 0.000 2.502 31 H HA -0.106 4.508 4.556 0.097 0.000 0.283 31 H C 1.879 177.267 175.328 0.099 0.000 1.015 31 H CA 2.589 58.675 56.048 0.062 0.000 1.298 31 H CB 0.270 30.183 29.762 0.252 0.000 1.411 31 H HN -0.097 8.013 8.280 -0.067 0.129 0.556 32 Q N -0.797 118.992 119.800 -0.018 0.000 2.331 32 Q HA -0.140 4.253 4.340 0.087 0.000 0.203 32 Q C 1.823 177.815 176.000 -0.014 0.000 0.944 32 Q CA 2.277 58.084 55.803 0.007 0.000 0.892 32 Q CB 0.099 28.827 28.738 -0.017 0.000 0.983 32 Q HN 0.050 8.110 8.270 -0.046 0.183 0.482 33 R N -1.171 119.302 120.500 -0.045 0.000 2.103 33 R HA -0.255 4.067 4.340 -0.031 0.000 0.242 33 R C 1.821 178.088 176.300 -0.055 0.000 1.142 33 R CA 3.322 59.396 56.100 -0.042 0.000 0.960 33 R CB -0.416 29.860 30.300 -0.041 0.000 0.858 33 R HN -0.175 7.926 8.270 -0.050 0.139 0.439 34 T N -3.036 111.455 114.554 -0.105 0.000 2.896 34 T HA -0.207 4.081 4.350 -0.104 0.000 0.263 34 T C 0.997 175.603 174.700 -0.158 0.000 1.050 34 T CA 2.405 64.415 62.100 -0.150 0.000 1.140 34 T CB -0.149 68.582 68.868 -0.228 0.000 0.877 34 T HN -0.259 7.894 8.240 -0.128 0.011 0.457 35 H N -0.549 118.442 119.070 -0.133 0.000 2.387 35 H HA -0.105 4.404 4.556 -0.078 0.000 0.299 35 H C 0.665 175.961 175.328 -0.054 0.000 1.090 35 H CA 2.419 58.413 56.048 -0.090 0.000 1.332 35 H CB 0.566 30.273 29.762 -0.091 0.000 1.386 35 H HN -0.454 7.686 8.280 -0.097 0.082 0.516 36 S N -0.081 115.659 115.700 0.066 0.000 2.643 36 S HA -0.343 4.148 4.470 0.035 0.000 0.310 36 S C -0.378 174.233 174.600 0.019 0.000 1.253 36 S CA 1.991 60.209 58.200 0.030 0.000 1.047 36 S CB 0.341 63.544 63.200 0.004 0.000 0.767 36 S HN -0.266 8.063 8.310 0.053 0.012 0.498 37 G N 3.844 112.655 108.800 0.019 0.000 2.321 37 G HA2 0.007 3.970 3.960 0.005 0.000 0.296 37 G HA3 0.007 3.976 3.960 0.015 0.000 0.296 37 G C -2.008 172.899 174.900 0.012 0.000 1.287 37 G CA -0.133 44.974 45.100 0.012 0.000 0.846 37 G HN -0.121 8.181 8.290 0.019 0.000 0.508 38 E N 0.917 121.123 120.200 0.009 0.000 2.683 38 E HA 0.231 4.586 4.350 0.009 0.000 0.224 38 E C -1.063 175.543 176.600 0.010 0.000 1.046 38 E CA -0.219 56.186 56.400 0.008 0.000 0.811 38 E CB -0.119 29.584 29.700 0.005 0.000 1.296 38 E HN 0.214 8.579 8.360 0.008 0.000 0.421 39 S N 1.261 116.969 115.700 0.014 0.000 2.608 39 S HA 0.167 4.645 4.470 0.013 0.000 0.291 39 S C 0.075 174.682 174.600 0.012 0.000 1.146 39 S CA -0.198 58.011 58.200 0.015 0.000 1.043 39 S CB 1.093 64.306 63.200 0.022 0.000 1.037 39 S HN 0.090 8.409 8.310 0.016 0.000 0.520 40 G N 2.732 111.538 108.800 0.011 0.000 2.330 40 G HA2 -0.146 3.818 3.960 0.008 0.000 0.239 40 G HA3 -0.146 3.819 3.960 0.009 0.000 0.239 40 G C -1.730 173.175 174.900 0.007 0.000 0.818 40 G CA -0.998 44.107 45.100 0.009 0.000 1.189 40 G HN 0.227 8.524 8.290 0.011 0.000 0.337 41 P HA -0.040 4.382 4.420 0.004 0.000 0.275 41 P C -0.521 176.782 177.300 0.004 0.000 1.270 41 P CA -0.734 62.369 63.100 0.004 0.000 0.791 41 P CB 0.741 32.443 31.700 0.004 0.000 1.089 42 S N -3.183 112.518 115.700 0.003 0.000 3.867 42 S HA -0.177 4.294 4.470 0.002 0.000 0.334 42 S C -0.875 173.727 174.600 0.003 0.000 1.069 42 S CA 0.100 58.301 58.200 0.003 0.000 0.977 42 S CB -0.484 62.718 63.200 0.003 0.000 0.889 42 S HN -0.113 8.198 8.310 0.003 0.000 0.484 43 S N -0.032 115.670 115.700 0.003 0.000 2.617 43 S HA 0.147 4.619 4.470 0.003 0.000 0.269 43 S C 0.554 175.156 174.600 0.002 0.000 1.292 43 S CA 0.216 58.417 58.200 0.003 0.000 1.010 43 S CB 0.604 63.806 63.200 0.003 0.000 0.944 43 S HN -0.295 8.017 8.310 0.003 0.000 0.536 44 G N 0.000 108.801 108.800 0.002 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 44 G CA 0.000 45.101 45.100 0.002 0.000 0.000 44 G HN 0.000 8.291 8.290 0.002 0.000 0.000