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 2rmf_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNPSLSIDLT FHLLRTLLEL ARTQSQRERA EQNRIIFDSV 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 2 D HA 0.000 4.630 4.640 -0.016 0.000 0.175 2 D C 0.000 176.288 176.300 -0.020 0.000 2.045 2 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 2 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 3 N N 0.497 119.181 118.700 -0.027 0.000 2.452 3 N HA 0.195 4.920 4.740 -0.025 0.000 0.266 3 N C -1.311 174.178 175.510 -0.035 0.000 1.175 3 N CA -0.847 52.184 53.050 -0.031 0.000 0.945 3 N CB 1.023 39.486 38.487 -0.041 0.000 1.063 3 N HN 0.077 8.440 8.380 -0.029 0.000 0.472 4 P HA -0.062 4.344 4.420 -0.024 0.000 0.229 4 P C -0.583 176.698 177.300 -0.032 0.000 1.160 4 P CA 0.021 63.106 63.100 -0.024 0.000 0.777 4 P CB 0.424 32.115 31.700 -0.015 0.000 0.814 5 S N -2.623 113.051 115.700 -0.042 0.000 3.521 5 S HA -0.474 4.023 4.470 -0.061 -0.063 0.328 5 S C 0.993 175.577 174.600 -0.026 0.000 1.165 5 S CA 0.562 58.728 58.200 -0.057 0.000 0.941 5 S CB -0.806 62.331 63.200 -0.105 0.000 0.951 5 S HN 0.062 8.585 8.310 -0.039 -0.236 0.539 6 L N -3.150 118.067 121.223 -0.010 0.000 1.990 6 L HA -0.380 3.965 4.340 0.009 0.000 0.213 6 L C 1.474 178.355 176.870 0.019 0.000 1.072 6 L CA 3.351 58.194 54.840 0.006 0.000 0.755 6 L CB -0.903 41.159 42.059 0.004 0.000 0.889 6 L HN 0.106 8.295 8.230 -0.013 0.033 0.432 7 S N -0.765 114.945 115.700 0.017 0.000 2.461 7 S HA -0.213 4.279 4.470 0.036 0.000 0.228 7 S C 1.778 176.411 174.600 0.054 0.000 1.005 7 S CA 2.601 60.821 58.200 0.033 0.000 0.942 7 S CB -0.607 62.609 63.200 0.027 0.000 0.776 7 S HN 0.008 8.322 8.310 0.008 0.000 0.514 8 I N 3.114 123.703 120.570 0.031 0.000 2.277 8 I HA -0.283 3.953 4.170 0.111 0.000 0.243 8 I C 1.444 177.617 176.117 0.093 0.000 1.094 8 I CA 2.279 63.600 61.300 0.036 0.000 1.393 8 I CB -1.008 36.918 38.000 -0.123 0.000 1.078 8 I HN -0.767 7.298 8.210 0.003 0.147 0.417 9 D N 0.834 121.271 120.400 0.061 0.000 2.137 9 D HA -0.315 4.406 4.640 0.136 0.000 0.189 9 D C 2.377 178.820 176.300 0.238 0.000 0.998 9 D CA 3.883 57.969 54.000 0.144 0.000 0.839 9 D CB -0.144 40.727 40.800 0.118 0.000 0.962 9 D HN 0.412 8.679 8.370 0.021 0.115 0.446 10 L N -4.956 116.362 121.223 0.158 0.000 1.990 10 L HA -0.331 4.092 4.340 0.138 0.000 0.213 10 L C 2.331 179.301 176.870 0.166 0.000 1.072 10 L CA 3.610 58.532 54.840 0.138 0.000 0.755 10 L CB -1.167 40.935 42.059 0.072 0.000 0.889 10 L HN -0.780 7.516 8.230 0.109 0.000 0.432 11 T N 2.801 117.450 114.554 0.158 0.000 2.674 11 T HA -0.435 3.979 4.350 0.107 0.000 0.265 11 T C 2.153 176.967 174.700 0.191 0.000 1.039 11 T CA 4.620 66.813 62.100 0.155 0.000 1.150 11 T CB -0.414 68.549 68.868 0.158 0.000 0.864 11 T HN -0.670 7.655 8.240 0.142 0.000 0.427 12 F N 1.710 121.680 119.950 0.033 0.000 2.202 12 F HA -0.380 4.142 4.527 -0.008 0.000 0.301 12 F C 2.692 178.485 175.800 -0.011 0.000 1.082 12 F CA 4.080 62.078 58.000 -0.003 0.000 1.313 12 F CB -0.224 38.757 39.000 -0.031 0.000 1.024 12 F HN 0.962 9.387 8.300 0.434 0.136 0.495 13 H N -0.668 118.497 119.070 0.159 0.000 2.317 13 H HA -0.387 4.217 4.556 0.080 0.000 0.304 13 H C 2.209 177.556 175.328 0.033 0.000 1.067 13 H CA 4.202 60.299 56.048 0.081 0.000 1.352 13 H CB 0.811 30.616 29.762 0.071 0.000 1.398 13 H HN 0.251 8.517 8.280 0.336 0.216 0.510 14 L N -0.963 120.365 121.223 0.175 0.000 2.046 14 L HA -0.222 4.169 4.340 0.085 0.000 0.208 14 L C 1.697 178.588 176.870 0.035 0.000 1.077 14 L CA 3.464 58.356 54.840 0.086 0.000 0.747 14 L CB -0.865 41.232 42.059 0.063 0.000 0.896 14 L HN 0.614 8.837 8.230 0.195 0.124 0.432 15 L N -2.430 118.796 121.223 0.004 0.000 2.083 15 L HA -0.306 4.011 4.340 -0.038 0.000 0.209 15 L C 1.476 178.299 176.870 -0.079 0.000 1.083 15 L CA 3.392 58.198 54.840 -0.057 0.000 0.752 15 L CB -0.987 41.000 42.059 -0.119 0.000 0.899 15 L HN 0.595 8.725 8.230 0.027 0.116 0.433 16 R N -0.809 119.643 120.500 -0.081 0.000 2.080 16 R HA -0.417 3.853 4.340 -0.117 0.000 0.236 16 R C 1.957 178.240 176.300 -0.029 0.000 1.137 16 R CA 3.487 59.541 56.100 -0.078 0.000 0.943 16 R CB -0.611 29.646 30.300 -0.073 0.000 0.846 16 R HN -0.517 7.619 8.270 -0.061 0.097 0.431 17 T N 2.984 117.543 114.554 0.010 0.000 2.684 17 T HA -0.411 3.951 4.350 0.019 0.000 0.267 17 T C 2.096 176.796 174.700 -0.000 0.000 1.036 17 T CA 4.682 66.793 62.100 0.017 0.000 1.148 17 T CB -0.173 68.716 68.868 0.036 0.000 0.863 17 T HN -0.469 7.790 8.240 0.031 0.000 0.436 18 L N 1.157 122.375 121.223 -0.008 0.000 2.043 18 L HA -0.292 4.044 4.340 -0.007 0.000 0.212 18 L C 1.437 178.295 176.870 -0.020 0.000 1.075 18 L CA 3.520 58.352 54.840 -0.013 0.000 0.752 18 L CB -0.569 41.479 42.059 -0.018 0.000 0.891 18 L HN -0.351 7.875 8.230 -0.007 0.000 0.432 19 L N -4.858 116.346 121.223 -0.031 0.000 2.202 19 L HA -0.015 4.308 4.340 -0.028 0.000 0.205 19 L C 2.013 178.868 176.870 -0.024 0.000 1.083 19 L CA 3.039 57.859 54.840 -0.033 0.000 0.790 19 L CB -1.158 40.870 42.059 -0.051 0.000 0.942 19 L HN -0.681 7.428 8.230 -0.039 0.098 0.452 20 E N 0.573 120.760 120.200 -0.021 0.000 2.085 20 E HA -0.386 3.955 4.350 -0.014 0.000 0.194 20 E C 2.411 179.008 176.600 -0.005 0.000 0.994 20 E CA 4.130 60.523 56.400 -0.012 0.000 0.801 20 E CB 0.144 29.841 29.700 -0.005 0.000 0.743 20 E HN 0.564 8.788 8.360 -0.025 0.121 0.453 21 L N -3.175 118.046 121.223 -0.003 0.000 2.056 21 L HA -0.161 4.180 4.340 0.001 0.000 0.207 21 L C 1.612 178.480 176.870 -0.003 0.000 1.078 21 L CA 3.791 58.630 54.840 -0.001 0.000 0.749 21 L CB -0.737 41.323 42.059 0.001 0.000 0.901 21 L HN 0.403 8.507 8.230 -0.004 0.124 0.433 22 A N 0.203 123.019 122.820 -0.006 0.000 1.873 22 A HA -0.282 4.035 4.320 -0.005 0.000 0.215 22 A C 2.147 179.728 177.584 -0.006 0.000 1.186 22 A CA 3.028 55.061 52.037 -0.007 0.000 0.616 22 A CB -0.782 18.212 19.000 -0.010 0.000 0.823 22 A HN -0.580 7.485 8.150 -0.009 0.080 0.442 23 R N -1.993 118.502 120.500 -0.009 0.000 2.080 23 R HA -0.322 4.014 4.340 -0.007 0.000 0.236 23 R C 2.711 179.009 176.300 -0.004 0.000 1.137 23 R CA 2.921 59.017 56.100 -0.007 0.000 0.943 23 R CB -0.699 29.595 30.300 -0.010 0.000 0.846 23 R HN 0.648 8.795 8.270 -0.011 0.117 0.431 24 T N 2.740 117.292 114.554 -0.003 0.000 2.684 24 T HA -0.423 3.927 4.350 -0.000 0.000 0.267 24 T C 2.046 176.746 174.700 0.001 0.000 1.036 24 T CA 4.787 66.886 62.100 -0.000 0.000 1.148 24 T CB -0.247 68.622 68.868 0.001 0.000 0.863 24 T HN -0.003 8.235 8.240 -0.004 0.000 0.436 25 Q N 0.730 120.530 119.800 0.000 0.000 2.061 25 Q HA -0.389 3.952 4.340 0.002 0.000 0.204 25 Q C 2.032 178.033 176.000 0.002 0.000 0.984 25 Q CA 3.204 59.008 55.803 0.001 0.000 0.846 25 Q CB -0.451 28.287 28.738 0.001 0.000 0.902 25 Q HN 0.163 8.323 8.270 -0.001 0.109 0.421 26 S N -0.195 115.506 115.700 0.001 0.000 2.359 26 S HA -0.440 4.032 4.470 0.003 0.000 0.224 26 S C 2.078 176.680 174.600 0.004 0.000 1.035 26 S CA 3.727 61.928 58.200 0.002 0.000 1.018 26 S CB -0.284 62.915 63.200 -0.000 0.000 0.876 26 S HN 0.345 8.537 8.310 -0.001 0.118 0.448 27 Q N 0.630 120.432 119.800 0.002 0.000 2.096 27 Q HA -0.388 3.954 4.340 0.004 0.000 0.208 27 Q C 2.639 178.641 176.000 0.005 0.000 0.993 27 Q CA 3.071 58.876 55.803 0.003 0.000 0.862 27 Q CB -0.251 28.488 28.738 0.002 0.000 0.915 27 Q HN 0.333 8.417 8.270 0.001 0.187 0.416 28 R N -3.060 117.442 120.500 0.005 0.000 2.100 28 R HA -0.137 4.206 4.340 0.005 0.000 0.220 28 R C 1.936 178.241 176.300 0.009 0.000 1.091 28 R CA 2.530 58.633 56.100 0.005 0.000 0.986 28 R CB -0.653 29.649 30.300 0.004 0.000 0.888 28 R HN -0.551 7.630 8.270 0.004 0.091 0.444 29 E N 2.492 122.697 120.200 0.008 0.000 2.048 29 E HA -0.461 3.896 4.350 0.011 0.000 0.202 29 E C 2.073 178.683 176.600 0.016 0.000 1.021 29 E CA 3.719 60.125 56.400 0.011 0.000 0.825 29 E CB -0.020 29.685 29.700 0.008 0.000 0.756 29 E HN 0.590 8.772 8.360 0.006 0.182 0.454 30 R N -2.955 117.554 120.500 0.015 0.000 2.117 30 R HA -0.313 4.041 4.340 0.022 0.000 0.243 30 R C 2.332 178.650 176.300 0.030 0.000 1.143 30 R CA 3.073 59.186 56.100 0.021 0.000 0.968 30 R CB -0.684 29.627 30.300 0.017 0.000 0.863 30 R HN 0.581 8.751 8.270 0.012 0.107 0.444 31 A N -0.872 121.961 122.820 0.023 0.000 1.898 31 A HA -0.055 4.283 4.320 0.030 0.000 0.214 31 A C 2.231 179.831 177.584 0.028 0.000 1.183 31 A CA 2.392 54.443 52.037 0.023 0.000 0.622 31 A CB -0.725 18.281 19.000 0.010 0.000 0.824 31 A HN -0.504 7.542 8.150 0.017 0.114 0.444 32 E N -0.710 119.503 120.200 0.023 0.000 2.028 32 E HA -0.308 4.054 4.350 0.020 0.000 0.191 32 E C 2.598 179.221 176.600 0.039 0.000 0.988 32 E CA 2.919 59.334 56.400 0.024 0.000 0.799 32 E CB -0.285 29.425 29.700 0.017 0.000 0.755 32 E HN 0.600 8.777 8.360 0.018 0.194 0.447 33 Q N -1.332 118.491 119.800 0.037 0.000 2.197 33 Q HA -0.329 4.034 4.340 0.038 0.000 0.207 33 Q C 2.713 178.756 176.000 0.072 0.000 0.984 33 Q CA 2.674 58.502 55.803 0.043 0.000 0.869 33 Q CB -0.791 27.965 28.738 0.030 0.000 0.906 33 Q HN 0.817 8.979 8.270 0.030 0.126 0.426 34 N N -0.044 118.711 118.700 0.092 0.000 2.043 34 N HA -0.317 4.529 4.740 0.176 0.000 0.193 34 N C 2.046 177.711 175.510 0.257 0.000 1.037 34 N CA 3.532 56.686 53.050 0.174 0.000 0.851 34 N CB 0.152 38.729 38.487 0.150 0.000 1.027 34 N HN -0.523 7.787 8.380 0.069 0.111 0.422 35 R N -1.185 119.400 120.500 0.140 0.000 2.090 35 R HA -0.216 4.218 4.340 0.157 0.000 0.228 35 R C 2.535 178.912 176.300 0.129 0.000 1.110 35 R CA 3.073 59.243 56.100 0.117 0.000 0.973 35 R CB -0.531 29.784 30.300 0.025 0.000 0.869 35 R HN -0.479 7.770 8.270 0.086 0.073 0.440 36 I N 1.175 121.798 120.570 0.089 0.000 2.179 36 I HA -0.383 3.821 4.170 0.055 0.000 0.242 36 I C 2.151 178.310 176.117 0.071 0.000 1.088 36 I CA 3.215 64.554 61.300 0.065 0.000 1.357 36 I CB -0.895 37.130 38.000 0.042 0.000 1.051 36 I HN 0.537 8.608 8.210 0.078 0.187 0.409 37 I N -0.837 119.779 120.570 0.077 0.000 2.233 37 I HA -0.322 3.857 4.170 0.015 0.000 0.243 37 I C 3.097 179.238 176.117 0.040 0.000 1.093 37 I CA 1.582 62.902 61.300 0.034 0.000 1.380 37 I CB -1.032 36.967 38.000 -0.001 0.000 1.067 37 I HN 0.440 8.584 8.210 0.089 0.120 0.413 38 F N 1.455 121.404 119.950 -0.001 0.000 2.091 38 F HA -0.477 4.050 4.527 -0.001 0.000 0.299 38 F C 2.123 177.922 175.800 -0.001 0.000 1.103 38 F CA 4.351 62.350 58.000 -0.001 0.000 1.228 38 F CB -0.078 38.921 39.000 -0.001 0.000 0.984 38 F HN 0.275 8.634 8.300 0.288 0.113 0.477 39 D N -2.605 117.919 120.400 0.207 0.000 2.349 39 D HA -0.046 4.670 4.640 0.127 0.000 0.224 39 D C -0.133 176.206 176.300 0.065 0.000 1.029 39 D CA 1.977 56.047 54.000 0.117 0.000 0.879 39 D CB 0.647 41.497 40.800 0.084 0.000 0.906 39 D HN -0.233 8.264 8.370 0.212 0.000 0.528 40 S N -0.805 114.923 115.700 0.047 0.000 2.593 40 S HA 0.181 4.661 4.470 0.017 0.000 0.178 40 S C -0.956 173.639 174.600 -0.009 0.000 1.114 40 S CA -0.637 57.574 58.200 0.017 0.000 1.199 40 S CB 0.092 63.303 63.200 0.017 0.000 1.564 40 S HN -0.223 7.888 8.310 0.055 0.232 0.407 41 V N 0.000 119.898 119.914 -0.026 0.000 2.409 41 V HA 0.000 4.079 4.120 -0.068 0.000 0.244 41 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 41 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 41 V HN 0.000 8.183 8.190 -0.012 0.000 0.556