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 3ngg_1_A DATA FIRST_RESID 5 DATA SEQUENCE KKPGLcPPRP QKPcVKEcKN DDScPGQQKc cNYGcKDEcR DPIFVG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.615 176.600 0.024 0.000 0.988 5 K CA 0.000 56.296 56.287 0.015 0.000 0.838 5 K CB 0.000 32.507 32.500 0.012 0.000 1.064 6 K N 1.133 121.554 120.400 0.035 0.000 2.098 6 K HA 0.420 4.739 4.320 -0.001 0.000 0.261 6 K C -2.271 174.377 176.600 0.080 0.000 0.987 6 K CA -1.961 54.360 56.287 0.057 0.000 0.916 6 K CB 1.175 33.716 32.500 0.068 0.000 1.039 6 K HN 0.412 nan 8.250 nan 0.000 0.455 7 P HA 0.170 nan 4.420 nan 0.000 0.276 7 P C 0.000 177.469 177.300 0.281 0.000 1.261 7 P CA 0.026 63.211 63.100 0.143 0.000 0.800 7 P CB 0.719 32.468 31.700 0.083 0.000 1.066 8 G N -0.614 108.346 108.800 0.266 0.000 2.663 8 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.686 8 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.686 8 G C -1.416 173.534 174.900 0.083 0.000 1.288 8 G CA -0.774 44.482 45.100 0.260 0.000 0.836 8 G HN 0.538 nan 8.290 nan 0.000 0.584 9 L N -0.519 120.717 121.223 0.021 0.000 2.331 9 L HA 0.530 4.870 4.340 -0.001 0.000 0.275 9 L C 0.963 177.817 176.870 -0.027 0.000 1.022 9 L CA -1.089 53.750 54.840 -0.001 0.000 0.812 9 L CB 1.815 43.879 42.059 0.007 0.000 1.257 9 L HN 0.779 nan 8.230 nan 0.000 0.435 10 c N 2.866 121.457 118.600 -0.016 0.000 2.637 10 c HA 0.258 4.827 4.570 -0.001 0.000 0.418 10 c C -1.496 172.629 174.090 0.058 0.000 1.319 10 c CA -0.765 55.571 56.329 0.011 0.000 1.949 10 c CB -0.309 42.178 42.510 -0.038 0.000 2.639 10 c HN 0.505 nan 8.230 nan 0.000 0.594 11 P HA 0.301 nan 4.420 nan 0.000 0.276 11 P C -2.697 174.690 177.300 0.145 0.000 1.244 11 P CA -1.252 61.890 63.100 0.071 0.000 0.801 11 P CB -0.042 31.669 31.700 0.019 0.000 1.006 12 P HA 0.257 nan 4.420 nan 0.000 0.271 12 P C -0.178 177.085 177.300 -0.063 0.000 1.216 12 P CA 0.211 63.356 63.100 0.074 0.000 0.776 12 P CB 0.614 32.331 31.700 0.029 0.000 0.881 13 R N 2.129 122.503 120.500 -0.210 0.000 2.774 13 R HA 0.530 4.870 4.340 -0.001 0.000 0.272 13 R C -2.538 173.581 176.300 -0.301 0.000 1.000 13 R CA -1.996 53.841 56.100 -0.439 0.000 0.906 13 R CB 0.602 30.280 30.300 -1.037 0.000 1.227 13 R HN 0.301 nan 8.270 nan 0.000 0.468 14 P HA 0.109 nan 4.420 nan 0.000 0.271 14 P C 0.377 177.594 177.300 -0.137 0.000 1.233 14 P CA -0.296 62.724 63.100 -0.133 0.000 0.789 14 P CB 0.724 32.363 31.700 -0.101 0.000 0.951 15 Q N 0.087 119.859 119.800 -0.047 0.000 2.245 15 Q HA 0.012 4.352 4.340 -0.001 0.000 0.201 15 Q C 0.240 176.240 176.000 0.000 0.000 0.955 15 Q CA 1.381 57.188 55.803 0.007 0.000 0.870 15 Q CB -0.056 28.702 28.738 0.033 0.000 0.945 15 Q HN 0.544 nan 8.270 nan 0.000 0.461 16 K N 1.486 121.874 120.400 -0.021 0.000 2.166 16 K HA 0.419 4.739 4.320 -0.001 0.000 0.245 16 K C -2.360 174.219 176.600 -0.034 0.000 0.967 16 K CA -1.974 54.303 56.287 -0.016 0.000 0.863 16 K CB 1.088 33.582 32.500 -0.011 0.000 1.107 16 K HN -0.082 nan 8.250 nan 0.000 0.436 17 P HA 0.097 nan 4.420 nan 0.000 0.274 17 P C -0.253 177.049 177.300 0.005 0.000 1.231 17 P CA -0.380 62.715 63.100 -0.009 0.000 0.790 17 P CB 0.500 32.194 31.700 -0.010 0.000 0.951 18 c N 2.122 120.728 118.600 0.010 0.000 2.842 18 c HA 0.163 4.733 4.570 -0.001 0.000 0.472 18 c C 1.323 175.425 174.090 0.020 0.000 1.272 18 c CA -0.412 55.929 56.329 0.020 0.000 1.549 18 c CB -2.147 40.373 42.510 0.017 0.000 1.870 18 c HN 0.356 nan 8.230 nan 0.000 0.613 19 V N 1.712 121.638 119.914 0.021 0.000 2.953 19 V HA 0.342 4.462 4.120 -0.001 0.000 0.304 19 V C 0.104 176.214 176.094 0.027 0.000 1.073 19 V CA -0.176 62.136 62.300 0.019 0.000 1.064 19 V CB 1.432 33.264 31.823 0.015 0.000 1.047 19 V HN 0.572 nan 8.190 nan 0.000 0.478 20 K N 3.949 124.362 120.400 0.022 0.000 2.507 20 K HA 0.423 4.743 4.320 -0.001 0.000 0.253 20 K C 0.321 176.933 176.600 0.020 0.000 0.969 20 K CA -0.281 56.020 56.287 0.022 0.000 0.908 20 K CB 1.024 33.533 32.500 0.017 0.000 1.127 20 K HN 0.790 nan 8.250 nan 0.000 0.437 21 E N 1.561 121.775 120.200 0.024 0.000 2.452 21 E HA 0.058 4.407 4.350 -0.001 0.000 0.197 21 E C -0.108 176.503 176.600 0.017 0.000 1.022 21 E CA 0.058 56.470 56.400 0.020 0.000 0.890 21 E CB 0.352 30.067 29.700 0.024 0.000 0.918 21 E HN 0.671 nan 8.360 nan 0.000 0.496 22 c N -1.763 116.847 118.600 0.017 0.000 3.284 22 c HA 0.398 4.967 4.570 -0.001 0.000 0.338 22 c C 0.690 174.786 174.090 0.009 0.000 1.237 22 c CA -1.178 55.159 56.329 0.013 0.000 1.276 22 c CB 2.085 44.604 42.510 0.015 0.000 1.601 22 c HN 0.087 nan 8.230 nan 0.000 0.494 23 K N 1.333 121.737 120.400 0.006 0.000 2.141 23 K HA 0.159 4.479 4.320 -0.001 0.000 0.202 23 K C 0.559 177.159 176.600 0.000 0.000 1.045 23 K CA 1.534 57.822 56.287 0.003 0.000 0.971 23 K CB 0.103 32.605 32.500 0.003 0.000 0.795 23 K HN 0.946 nan 8.250 nan 0.000 0.459 24 N N -1.448 117.253 118.700 0.002 0.000 3.243 24 N HA 0.082 4.821 4.740 -0.001 0.000 0.280 24 N C -0.449 175.063 175.510 0.004 0.000 1.545 24 N CA -0.551 52.499 53.050 0.000 0.000 0.854 24 N CB 0.298 38.785 38.487 -0.000 0.000 1.612 24 N HN -0.279 nan 8.380 nan 0.000 0.577 25 D N -0.593 119.810 120.400 0.005 0.000 2.182 25 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 25 D C 0.282 176.591 176.300 0.014 0.000 0.986 25 D CA 1.262 55.269 54.000 0.011 0.000 0.847 25 D CB -0.200 40.609 40.800 0.015 0.000 0.942 25 D HN 0.543 nan 8.370 nan 0.000 0.467 26 D N -0.598 119.809 120.400 0.012 0.000 2.312 26 D HA -0.007 4.633 4.640 -0.001 0.000 0.211 26 D C 1.791 178.098 176.300 0.011 0.000 0.964 26 D CA 0.341 54.348 54.000 0.012 0.000 0.877 26 D CB -0.046 40.760 40.800 0.010 0.000 0.924 26 D HN -0.010 nan 8.370 nan 0.000 0.515 27 S N -0.409 115.297 115.700 0.010 0.000 2.419 27 S HA -0.089 4.381 4.470 -0.001 0.000 0.233 27 S C 1.025 175.632 174.600 0.012 0.000 1.016 27 S CA 0.381 58.588 58.200 0.010 0.000 0.974 27 S CB -0.050 63.156 63.200 0.009 0.000 0.786 27 S HN 0.298 nan 8.310 nan 0.000 0.492 28 c N 3.452 122.061 118.600 0.014 0.000 2.370 28 c HA 0.515 5.085 4.570 -0.001 0.000 0.354 28 c C -2.061 172.040 174.090 0.018 0.000 1.218 28 c CA -1.935 54.403 56.329 0.016 0.000 2.154 28 c CB 0.837 43.358 42.510 0.018 0.000 2.391 28 c HN 0.311 nan 8.230 nan 0.000 0.540 29 P HA 0.346 nan 4.420 nan 0.000 0.274 29 P C 0.590 177.905 177.300 0.025 0.000 1.231 29 P CA 1.090 64.201 63.100 0.018 0.000 0.790 29 P CB 0.510 32.220 31.700 0.015 0.000 0.951 30 G N 2.762 111.578 108.800 0.027 0.000 2.611 30 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.301 30 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.301 30 G C 0.928 175.858 174.900 0.051 0.000 1.233 30 G CA 0.279 45.401 45.100 0.037 0.000 0.993 30 G HN 0.507 nan 8.290 nan 0.000 0.553 31 Q N 1.199 121.041 119.800 0.070 0.000 2.436 31 Q HA 0.059 4.398 4.340 -0.001 0.000 0.209 31 Q C 1.644 177.687 176.000 0.072 0.000 0.965 31 Q CA 0.892 56.759 55.803 0.107 0.000 0.910 31 Q CB -0.045 28.785 28.738 0.154 0.000 0.980 31 Q HN 0.738 nan 8.270 nan 0.000 0.491 32 Q N 1.145 120.969 119.800 0.040 0.000 2.364 32 Q HA 0.142 4.482 4.340 -0.001 0.000 0.267 32 Q C -0.342 175.672 176.000 0.024 0.000 0.999 32 Q CA 0.608 56.423 55.803 0.020 0.000 0.886 32 Q CB 0.654 29.402 28.738 0.015 0.000 1.243 32 Q HN -0.004 nan 8.270 nan 0.000 0.415 33 K N 0.662 121.071 120.400 0.016 0.000 2.156 33 K HA 0.321 4.640 4.320 -0.001 0.000 0.250 33 K C -0.925 175.683 176.600 0.014 0.000 0.955 33 K CA -0.665 55.631 56.287 0.014 0.000 0.855 33 K CB 1.643 34.147 32.500 0.006 0.000 1.101 33 K HN 0.564 nan 8.250 nan 0.000 0.434 34 c N 3.435 122.038 118.600 0.005 0.000 2.289 34 c HA 0.335 4.905 4.570 -0.001 0.000 0.340 34 c C -0.111 173.964 174.090 -0.026 0.000 1.152 34 c CA -0.531 55.800 56.329 0.003 0.000 1.650 34 c CB -1.657 40.853 42.510 0.001 0.000 2.203 34 c HN 0.666 nan 8.230 nan 0.000 0.511 35 c N 6.976 125.563 118.600 -0.021 0.000 2.303 35 c HA 0.405 4.975 4.570 -0.001 0.000 0.326 35 c C 0.385 174.316 174.090 -0.264 0.000 1.285 35 c CA -0.543 55.694 56.329 -0.153 0.000 1.675 35 c CB 0.029 42.484 42.510 -0.091 0.000 2.289 35 c HN 0.903 nan 8.230 nan 0.000 0.512 36 N N 1.404 119.877 118.700 -0.377 0.000 2.479 36 N HA 0.275 5.014 4.740 -0.001 0.000 0.285 36 N C -1.143 174.003 175.510 -0.607 0.000 1.075 36 N CA -0.083 52.782 53.050 -0.308 0.000 0.967 36 N CB 0.748 39.139 38.487 -0.162 0.000 1.137 36 N HN 0.742 nan 8.380 nan 0.000 0.472 37 Y N 1.915 122.211 120.300 -0.005 0.000 2.696 37 Y HA 0.306 4.855 4.550 -0.001 0.000 0.255 37 Y C 1.169 177.066 175.900 -0.004 0.000 1.103 37 Y CA 0.088 58.184 58.100 -0.006 0.000 1.126 37 Y CB 0.677 39.133 38.460 -0.007 0.000 1.197 37 Y HN 0.859 nan 8.280 nan 0.000 0.574 38 G N 0.639 109.478 108.800 0.064 0.000 3.185 38 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.242 38 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.242 38 G C 1.142 176.067 174.900 0.041 0.000 1.754 38 G CA -0.019 45.108 45.100 0.046 0.000 1.225 38 G HN 0.589 nan 8.290 nan 0.000 0.539 39 c N 1.461 120.091 118.600 0.050 0.000 2.626 39 c HA 0.704 5.273 4.570 -0.001 0.000 0.266 39 c C 0.817 174.937 174.090 0.049 0.000 1.317 39 c CA 0.755 57.108 56.329 0.039 0.000 1.716 39 c CB -1.286 41.242 42.510 0.030 0.000 1.819 39 c HN 0.668 nan 8.230 nan 0.000 0.578 40 K N 1.579 122.029 120.400 0.083 0.000 2.292 40 K HA 0.441 4.760 4.320 -0.001 0.000 0.257 40 K C -1.576 175.098 176.600 0.122 0.000 0.940 40 K CA -0.289 56.061 56.287 0.104 0.000 0.811 40 K CB 0.763 33.342 32.500 0.132 0.000 1.120 40 K HN 0.201 nan 8.250 nan 0.000 0.428 41 D N 3.683 124.135 120.400 0.087 0.000 2.425 41 D HA 0.190 4.830 4.640 -0.001 0.000 0.240 41 D C -1.100 175.254 176.300 0.090 0.000 1.080 41 D CA -0.169 53.874 54.000 0.072 0.000 0.836 41 D CB 1.901 42.718 40.800 0.029 0.000 1.125 41 D HN 0.566 nan 8.370 nan 0.000 0.525 42 E N 1.304 121.584 120.200 0.133 0.000 2.272 42 E HA 0.335 4.685 4.350 -0.001 0.000 0.269 42 E C -1.011 175.648 176.600 0.098 0.000 0.877 42 E CA -0.719 55.751 56.400 0.116 0.000 0.755 42 E CB 1.593 31.384 29.700 0.151 0.000 1.192 42 E HN 0.345 nan 8.360 nan 0.000 0.422 43 c N 4.174 122.808 118.600 0.057 0.000 2.629 43 c HA 0.443 5.012 4.570 -0.001 0.000 0.410 43 c C -0.018 174.097 174.090 0.043 0.000 1.339 43 c CA -0.402 55.953 56.329 0.042 0.000 1.810 43 c CB -0.855 41.670 42.510 0.026 0.000 2.549 43 c HN 0.486 nan 8.230 nan 0.000 0.589 44 R N 1.885 122.408 120.500 0.040 0.000 2.725 44 R HA 0.320 4.659 4.340 -0.001 0.000 0.277 44 R C -1.282 175.013 176.300 -0.008 0.000 0.987 44 R CA -0.734 55.382 56.100 0.026 0.000 0.901 44 R CB 1.394 31.734 30.300 0.067 0.000 1.207 44 R HN 0.643 nan 8.270 nan 0.000 0.463 45 D N 3.840 124.220 120.400 -0.033 0.000 2.425 45 D HA 0.138 4.777 4.640 -0.001 0.000 0.247 45 D C -1.843 174.373 176.300 -0.141 0.000 1.147 45 D CA -0.790 53.161 54.000 -0.081 0.000 0.879 45 D CB 0.590 41.339 40.800 -0.084 0.000 1.179 45 D HN 0.109 nan 8.370 nan 0.000 0.456 46 P HA 0.265 nan 4.420 nan 0.000 0.276 46 P C -0.147 176.850 177.300 -0.504 0.000 1.252 46 P CA -0.468 62.437 63.100 -0.326 0.000 0.802 46 P CB 1.120 32.614 31.700 -0.343 0.000 1.035 47 I N 1.450 121.818 120.570 -0.337 0.000 2.315 47 I HA 0.224 4.394 4.170 -0.001 0.000 0.291 47 I C 0.069 176.059 176.117 -0.212 0.000 1.006 47 I CA -0.628 60.505 61.300 -0.278 0.000 1.265 47 I CB 0.130 38.068 38.000 -0.105 0.000 1.387 47 I HN 0.097 nan 8.210 nan 0.000 0.475 48 F N 5.573 125.529 119.950 0.010 0.000 2.404 48 F HA 0.258 4.785 4.527 -0.000 0.000 0.345 48 F C 0.449 176.253 175.800 0.007 0.000 1.110 48 F CA -0.891 57.114 58.000 0.007 0.000 1.130 48 F CB 0.948 39.952 39.000 0.006 0.000 1.129 48 F HN 0.038 nan 8.300 nan 0.000 0.500 49 V N 4.054 124.090 119.914 0.202 0.000 2.326 49 V HA 0.512 4.631 4.120 -0.001 0.000 0.249 49 V C 0.597 176.745 176.094 0.090 0.000 1.114 49 V CA -0.072 62.294 62.300 0.110 0.000 1.028 49 V CB -0.455 31.414 31.823 0.077 0.000 1.170 49 V HN 0.913 nan 8.190 nan 0.000 0.494 50 G N 0.000 108.851 108.800 0.085 0.000 5.446 50 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 50 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 50 G CA 0.000 45.135 45.100 0.059 0.000 0.502 50 G HN 0.000 nan 8.290 nan 0.000 0.925