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 2cq7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGScQ YQDLLSNcDS LKNTAGcEHE LLKEKcKATc LcESGPSSG 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 2.601 118.302 115.700 0.000 0.000 2.398 2 S HA 0.112 4.583 4.470 0.001 0.000 0.220 2 S C 0.733 175.334 174.600 0.001 0.000 1.046 2 S CA 0.393 58.594 58.200 0.000 0.000 0.953 2 S CB 0.643 63.843 63.200 0.000 0.000 0.856 2 S HN -0.063 8.247 8.310 0.000 0.000 0.506 3 S N 3.587 119.288 115.700 0.001 0.000 2.416 3 S HA 0.139 4.610 4.470 0.001 0.000 0.302 3 S C -0.192 174.408 174.600 0.001 0.000 1.120 3 S CA -0.044 58.156 58.200 0.001 0.000 1.067 3 S CB -0.338 62.863 63.200 0.001 0.000 1.057 3 S HN -0.158 8.152 8.310 0.001 0.000 0.518 4 G N 2.995 111.796 108.800 0.002 0.000 2.682 4 G HA2 0.125 4.086 3.960 0.001 0.000 0.290 4 G HA3 0.125 4.086 3.960 0.001 0.000 0.290 4 G C -1.746 173.155 174.900 0.002 0.000 1.425 4 G CA -0.144 44.957 45.100 0.002 0.000 0.807 4 G HN -0.230 8.061 8.290 0.002 0.000 0.482 5 S N -0.143 115.558 115.700 0.002 0.000 2.399 5 S HA 0.233 4.706 4.470 0.004 0.000 0.301 5 S C -0.511 174.091 174.600 0.003 0.000 1.093 5 S CA -0.222 57.980 58.200 0.003 0.000 1.077 5 S CB -0.532 62.669 63.200 0.002 0.000 0.980 5 S HN -0.104 8.207 8.310 0.001 0.000 0.494 6 S N 5.399 121.101 115.700 0.004 0.000 2.541 6 S HA 0.067 4.539 4.470 0.003 0.000 0.280 6 S C -0.528 174.075 174.600 0.006 0.000 1.112 6 S CA -0.157 58.046 58.200 0.004 0.000 0.925 6 S CB 0.867 64.070 63.200 0.003 0.000 1.067 6 S HN 0.137 8.450 8.310 0.005 0.000 0.479 7 G N 3.518 112.321 108.800 0.006 0.000 2.402 7 G HA2 -0.173 3.792 3.960 0.008 0.000 0.206 7 G HA3 -0.173 3.792 3.960 0.009 0.000 0.206 7 G C -1.090 173.817 174.900 0.013 0.000 0.637 7 G CA 0.160 45.266 45.100 0.009 0.000 0.974 7 G HN 0.031 8.324 8.290 0.005 0.000 0.308 8 S N 2.819 118.527 115.700 0.013 0.000 2.572 8 S HA 0.246 4.732 4.470 0.026 0.000 0.274 8 S C 0.152 174.764 174.600 0.020 0.000 1.150 8 S CA -0.563 57.649 58.200 0.019 0.000 0.944 8 S CB 2.055 65.263 63.200 0.014 0.000 1.071 8 S HN -0.068 8.249 8.310 0.010 0.000 0.479 9 c N 6.098 124.719 118.600 0.036 0.000 2.739 9 c HA 0.009 4.595 4.570 0.027 0.000 0.285 9 c C 0.765 174.864 174.090 0.016 0.000 1.301 9 c CA 0.640 56.992 56.329 0.039 0.000 1.700 9 c CB -0.548 42.005 42.510 0.072 0.000 2.147 9 c HN 0.691 8.951 8.230 0.050 0.000 0.510 10 Q N -3.927 115.886 119.800 0.022 0.000 2.039 10 Q HA 0.038 4.331 4.340 -0.079 0.000 0.153 10 Q C -0.802 175.137 176.000 -0.103 0.000 0.617 10 Q CA 0.038 55.789 55.803 -0.087 0.000 0.885 10 Q CB 0.542 29.159 28.738 -0.201 0.000 1.090 10 Q HN -0.286 8.035 8.270 0.085 0.000 0.300 11 Y N 1.296 121.596 120.300 0.001 0.000 2.426 11 Y HA -0.082 4.469 4.550 0.002 0.000 0.344 11 Y C -1.079 174.822 175.900 0.001 0.000 1.256 11 Y CA 0.998 59.099 58.100 0.002 0.000 1.451 11 Y CB 0.578 39.039 38.460 0.002 0.000 1.342 11 Y HN -0.404 8.015 8.280 0.232 0.000 0.600 12 Q N 1.493 121.394 119.800 0.168 0.000 2.558 12 Q HA 0.147 4.537 4.340 0.082 0.000 0.252 12 Q C -1.329 174.720 176.000 0.081 0.000 1.015 12 Q CA -1.289 54.569 55.803 0.092 0.000 0.720 12 Q CB 1.746 30.515 28.738 0.051 0.000 1.215 12 Q HN 0.233 8.621 8.270 0.196 0.000 0.500 13 D N 1.326 121.766 120.400 0.066 0.000 2.648 13 D HA -0.314 4.503 4.640 0.038 -0.154 0.229 13 D C 0.622 176.940 176.300 0.030 0.000 1.119 13 D CA 0.818 54.841 54.000 0.038 0.000 0.850 13 D CB -0.134 40.677 40.800 0.019 0.000 1.169 13 D HN 0.142 8.553 8.370 0.068 0.000 0.489 14 L N 1.112 122.350 121.223 0.026 0.000 2.156 14 L HA -0.150 4.203 4.340 0.023 0.000 0.208 14 L C 0.833 177.710 176.870 0.010 0.000 1.095 14 L CA 1.501 56.353 54.840 0.020 0.000 0.770 14 L CB -0.128 41.944 42.059 0.022 0.000 0.914 14 L HN 0.651 8.774 8.230 0.025 0.122 0.439 15 L N -1.729 119.497 121.223 0.004 0.000 2.682 15 L HA 0.023 4.360 4.340 -0.004 0.000 0.209 15 L C 0.359 177.226 176.870 -0.005 0.000 1.195 15 L CA 0.520 55.357 54.840 -0.005 0.000 0.869 15 L CB 0.612 42.661 42.059 -0.017 0.000 1.599 15 L HN -0.848 7.374 8.230 0.004 0.010 0.518 16 S N -2.664 113.029 115.700 -0.011 0.000 2.930 16 S HA 0.103 4.571 4.470 -0.004 0.000 0.253 16 S C 0.377 174.968 174.600 -0.014 0.000 1.083 16 S CA 0.482 58.677 58.200 -0.009 0.000 0.836 16 S CB 0.320 63.515 63.200 -0.008 0.000 0.814 16 S HN 0.113 8.412 8.310 -0.017 0.000 0.467 17 N N 2.364 121.050 118.700 -0.023 0.000 2.623 17 N HA 0.091 4.818 4.740 -0.022 0.000 0.263 17 N C -0.414 175.074 175.510 -0.037 0.000 1.218 17 N CA -0.432 52.601 53.050 -0.029 0.000 0.949 17 N CB -2.630 35.836 38.487 -0.036 0.000 1.270 17 N HN 0.348 8.712 8.380 -0.026 0.000 0.507 18 c N 1.144 119.726 118.600 -0.029 0.000 2.442 18 c HA -0.278 4.267 4.570 -0.042 0.000 0.279 18 c C 1.544 175.616 174.090 -0.029 0.000 1.237 18 c CA 3.921 60.232 56.329 -0.031 0.000 1.722 18 c CB -0.814 41.685 42.510 -0.019 0.000 2.056 18 c HN -0.190 7.929 8.230 -0.020 0.099 0.469 19 D N -0.311 120.077 120.400 -0.020 0.000 2.120 19 D HA -0.349 4.283 4.640 -0.015 0.000 0.191 19 D C 2.171 178.459 176.300 -0.020 0.000 0.994 19 D CA 4.452 58.442 54.000 -0.016 0.000 0.838 19 D CB -0.402 40.391 40.800 -0.010 0.000 0.976 19 D HN 0.329 8.690 8.370 -0.015 0.000 0.447 20 S N 0.136 115.823 115.700 -0.021 0.000 2.409 20 S HA -0.340 4.120 4.470 -0.018 0.000 0.237 20 S C 2.193 176.774 174.600 -0.032 0.000 1.060 20 S CA 3.629 61.816 58.200 -0.023 0.000 1.052 20 S CB -0.436 62.749 63.200 -0.024 0.000 0.871 20 S HN 0.340 8.639 8.310 -0.019 0.000 0.465 21 L N 0.919 122.116 121.223 -0.044 0.000 2.004 21 L HA -0.263 4.037 4.340 -0.067 0.000 0.205 21 L C 2.284 179.130 176.870 -0.040 0.000 1.089 21 L CA 2.688 57.490 54.840 -0.064 0.000 0.756 21 L CB -0.138 41.858 42.059 -0.105 0.000 0.900 21 L HN -0.270 7.811 8.230 -0.043 0.123 0.440 22 K N -0.517 119.864 120.400 -0.032 0.000 2.107 22 K HA -0.504 3.780 4.320 -0.005 0.033 0.211 22 K C 2.682 179.277 176.600 -0.009 0.000 1.049 22 K CA 3.203 59.482 56.287 -0.014 0.000 0.927 22 K CB -0.439 32.052 32.500 -0.014 0.000 0.714 22 K HN 0.416 8.543 8.250 -0.037 0.101 0.452 23 N N -1.831 116.861 118.700 -0.012 0.000 2.133 23 N HA -0.251 4.486 4.740 -0.007 0.000 0.193 23 N C 1.119 176.626 175.510 -0.005 0.000 1.012 23 N CA 2.932 55.977 53.050 -0.008 0.000 0.871 23 N CB 0.142 38.623 38.487 -0.010 0.000 1.011 23 N HN 0.620 8.862 8.380 -0.017 0.129 0.435 24 T N -3.163 111.387 114.554 -0.006 0.000 3.447 24 T HA 0.084 4.436 4.350 0.003 0.000 0.218 24 T C 0.989 175.695 174.700 0.010 0.000 0.972 24 T CA 1.189 63.290 62.100 0.000 0.000 1.264 24 T CB 0.850 69.716 68.868 -0.003 0.000 1.284 24 T HN 0.074 8.168 8.240 -0.012 0.138 0.361 25 A N 2.359 125.184 122.820 0.008 0.000 1.940 25 A HA -0.293 4.065 4.320 0.064 0.000 0.221 25 A C 0.521 178.139 177.584 0.057 0.000 1.190 25 A CA 1.566 53.628 52.037 0.041 0.000 0.647 25 A CB -0.210 18.785 19.000 -0.009 0.000 0.821 25 A HN -0.268 7.876 8.150 -0.009 0.000 0.457 26 G N -4.421 104.396 108.800 0.028 0.000 2.764 26 G HA2 -0.269 3.778 3.960 0.011 0.000 0.686 26 G HA3 -0.269 3.707 3.960 0.027 0.000 0.686 26 G C -0.201 174.726 174.900 0.045 0.000 1.258 26 G CA -0.924 44.192 45.100 0.027 0.000 0.846 26 G HN -0.770 7.315 8.290 0.007 0.209 0.596 27 c N 3.291 121.904 118.600 0.022 0.000 2.396 27 c HA -0.350 4.397 4.570 0.023 -0.163 0.279 27 c C 1.712 175.829 174.090 0.045 0.000 1.229 27 c CA 2.003 58.345 56.329 0.022 0.000 1.801 27 c CB -0.805 41.700 42.510 -0.008 0.000 2.050 27 c HN 0.447 8.681 8.230 0.007 0.000 0.491 28 E N -0.617 119.605 120.200 0.037 0.000 2.208 28 E HA -0.396 3.959 4.350 0.008 0.000 0.202 28 E C 0.566 177.190 176.600 0.040 0.000 1.014 28 E CA 2.282 58.698 56.400 0.026 0.000 0.819 28 E CB -0.309 29.401 29.700 0.017 0.000 0.735 28 E HN -0.014 8.338 8.360 0.027 0.025 0.469 29 H N -0.313 118.748 119.070 -0.015 0.000 2.861 29 H HA -0.221 4.328 4.556 -0.010 0.000 0.391 29 H C -0.058 175.262 175.328 -0.014 0.000 1.601 29 H CA 2.043 58.083 56.048 -0.012 0.000 1.467 29 H CB 1.016 30.771 29.762 -0.011 0.000 1.500 29 H HN 0.123 8.369 8.280 0.178 0.141 0.594 30 E N -2.723 117.410 120.200 -0.112 0.000 2.431 30 E HA 0.024 4.373 4.350 -0.001 0.000 0.200 30 E C 0.978 177.693 176.600 0.192 0.000 0.995 30 E CA 0.617 57.020 56.400 0.005 0.000 0.915 30 E CB 0.849 30.474 29.700 -0.125 0.000 0.930 30 E HN 0.228 8.034 8.360 -0.924 0.000 0.496 31 L N -2.022 119.522 121.223 0.536 0.000 2.168 31 L HA -0.103 4.323 4.340 0.142 0.000 0.203 31 L C 0.288 177.212 176.870 0.089 0.000 1.078 31 L CA 2.323 57.293 54.840 0.218 0.000 0.780 31 L CB 1.623 43.733 42.059 0.086 0.000 0.939 31 L HN 0.099 9.371 8.230 1.737 0.000 0.451 32 L N -10.717 110.560 121.223 0.089 0.000 3.034 32 L HA 0.385 4.728 4.340 0.005 0.000 0.245 32 L C -0.426 176.464 176.870 0.033 0.000 1.295 32 L CA -1.220 53.633 54.840 0.023 0.000 1.068 32 L CB -1.623 40.421 42.059 -0.025 0.000 1.426 32 L HN -0.548 7.790 8.230 0.180 0.000 0.531 33 K N -0.424 120.003 120.400 0.045 0.000 2.078 33 K HA -0.095 4.403 4.320 0.012 -0.171 0.203 33 K C 0.912 177.501 176.600 -0.020 0.000 1.043 33 K CA 1.972 58.269 56.287 0.016 0.000 0.960 33 K CB 0.747 33.259 32.500 0.019 0.000 0.761 33 K HN -0.455 7.758 8.250 0.064 0.075 0.448 34 E N -1.826 118.365 120.200 -0.014 0.000 2.399 34 E HA 0.053 4.362 4.350 -0.068 0.000 0.206 34 E C 1.913 178.500 176.600 -0.023 0.000 0.812 34 E CA 1.188 57.568 56.400 -0.033 0.000 1.138 34 E CB 0.844 30.536 29.700 -0.013 0.000 1.140 34 E HN 0.090 8.453 8.360 0.006 0.000 0.536 35 K N -0.233 120.167 120.400 0.000 0.000 2.360 35 K HA -0.254 4.078 4.320 0.019 0.000 0.201 35 K C -0.390 176.210 176.600 0.000 0.000 1.046 35 K CA 2.918 59.211 56.287 0.009 0.000 0.945 35 K CB -0.004 32.505 32.500 0.015 0.000 0.750 35 K HN 0.176 8.432 8.250 0.009 0.000 0.464 36 c N -2.445 116.144 118.600 -0.018 0.000 2.469 36 c HA 0.447 5.009 4.570 -0.013 0.000 0.298 36 c C 0.829 174.881 174.090 -0.064 0.000 1.436 36 c CA -1.217 55.096 56.329 -0.026 0.000 1.783 36 c CB -2.586 39.910 42.510 -0.024 0.000 2.726 36 c HN 0.125 8.295 8.230 -0.021 0.048 0.541 37 K N 2.120 122.459 120.400 -0.102 0.000 2.044 37 K HA -0.421 3.735 4.320 -0.273 0.000 0.210 37 K C 1.476 177.944 176.600 -0.219 0.000 1.049 37 K CA 4.676 60.802 56.287 -0.268 0.000 0.927 37 K CB -0.140 32.075 32.500 -0.475 0.000 0.713 37 K HN -0.066 8.026 8.250 -0.064 0.120 0.443 38 A N -2.382 120.404 122.820 -0.056 0.000 1.848 38 A HA -0.247 4.122 4.320 0.083 0.000 0.217 38 A C 1.951 179.528 177.584 -0.012 0.000 1.220 38 A CA 2.993 55.046 52.037 0.027 0.000 0.645 38 A CB -1.132 17.910 19.000 0.069 0.000 0.842 38 A HN -0.040 8.111 8.150 0.003 0.000 0.451 39 T N -0.505 114.041 114.554 -0.013 0.000 2.714 39 T HA -0.421 3.925 4.350 -0.006 0.000 0.268 39 T C 0.629 175.312 174.700 -0.030 0.000 1.036 39 T CA 3.784 65.874 62.100 -0.016 0.000 1.148 39 T CB -0.090 68.768 68.868 -0.017 0.000 0.856 39 T HN 0.106 8.342 8.240 -0.007 0.000 0.462 40 c N -1.836 116.730 118.600 -0.057 0.000 2.667 40 c HA -0.229 4.313 4.570 -0.046 0.000 0.287 40 c C 2.148 176.198 174.090 -0.066 0.000 1.256 40 c CA 2.427 58.715 56.329 -0.069 0.000 1.738 40 c CB -0.824 41.624 42.510 -0.104 0.000 2.113 40 c HN -0.336 7.744 8.230 -0.072 0.106 0.470 41 L N -1.417 119.742 121.223 -0.107 0.000 1.960 41 L HA -0.150 4.163 4.340 -0.044 0.000 0.209 41 L C 0.436 177.308 176.870 0.002 0.000 1.090 41 L CA 2.185 56.987 54.840 -0.062 0.000 0.759 41 L CB 0.047 42.039 42.059 -0.112 0.000 0.892 41 L HN 0.310 8.326 8.230 -0.182 0.105 0.436 42 c N -0.967 117.656 118.600 0.039 0.000 2.568 42 c HA -0.368 4.247 4.570 0.076 0.000 0.401 42 c C -0.564 173.543 174.090 0.028 0.000 1.338 42 c CA 1.594 57.961 56.329 0.063 0.000 1.721 42 c CB -0.036 42.529 42.510 0.093 0.000 2.624 42 c HN -0.141 8.116 8.230 0.045 0.000 0.614 43 E N 4.502 124.719 120.200 0.028 0.000 3.091 43 E HA -0.026 4.332 4.350 0.012 0.000 0.264 43 E C -0.425 176.185 176.600 0.016 0.000 1.170 43 E CA 1.476 57.886 56.400 0.016 0.000 1.898 43 E CB 1.993 31.699 29.700 0.011 0.000 2.460 43 E HN 0.197 8.578 8.360 0.034 0.000 1.009 44 S N -1.768 113.942 115.700 0.018 0.000 5.037 44 S HA -0.015 4.464 4.470 0.015 0.000 0.158 44 S C -0.382 174.227 174.600 0.015 0.000 1.095 44 S CA 0.836 59.044 58.200 0.015 0.000 1.338 44 S CB 0.636 63.842 63.200 0.010 0.000 1.762 44 S HN 0.040 8.362 8.310 0.020 0.000 0.498 45 G N 1.038 109.847 108.800 0.015 0.000 2.694 45 G HA2 0.309 4.279 3.960 0.016 0.000 0.246 45 G HA3 0.309 4.276 3.960 0.011 0.000 0.246 45 G C -2.681 172.227 174.900 0.014 0.000 1.205 45 G CA 0.350 45.458 45.100 0.014 0.000 0.891 45 G HN -0.657 7.641 8.290 0.014 0.000 0.515 46 P HA 0.377 4.805 4.420 0.013 0.000 0.256 46 P C -1.017 176.288 177.300 0.009 0.000 1.688 46 P CA -0.441 62.666 63.100 0.011 0.000 1.162 46 P CB -0.148 31.557 31.700 0.009 0.000 1.870 47 S N 2.942 118.648 115.700 0.010 0.000 2.335 47 S HA -0.172 4.302 4.470 0.007 0.000 0.217 47 S C 1.211 175.815 174.600 0.006 0.000 1.032 47 S CA 2.324 60.529 58.200 0.007 0.000 0.985 47 S CB 0.361 63.566 63.200 0.007 0.000 0.896 47 S HN 0.246 8.543 8.310 0.012 0.020 0.445 48 S N 0.764 116.468 115.700 0.007 0.000 2.384 48 S HA -0.035 4.438 4.470 0.005 0.000 0.217 48 S C 1.049 175.653 174.600 0.007 0.000 1.041 48 S CA 0.493 58.697 58.200 0.006 0.000 0.948 48 S CB 0.065 63.269 63.200 0.006 0.000 0.872 48 S HN 0.110 8.425 8.310 0.009 0.000 0.512 49 G N 0.000 108.805 108.800 0.008 0.000 5.446 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 49 G CA 0.000 45.105 45.100 0.008 0.000 0.502 49 G HN 0.000 8.296 8.290 0.010 0.000 0.925