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 2ec7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQQRKVIRcW NCGKEGHSAR QcRAPRRQGC WKCGKTGHVM AKCPERQAG 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 A HA 0.000 4.321 4.320 0.001 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 Q N 2.011 121.811 119.800 0.001 0.000 2.815 2 Q HA -0.036 4.306 4.340 0.003 0.000 0.235 2 Q C -0.981 175.020 176.000 0.003 0.000 1.354 2 Q CA -0.209 55.596 55.803 0.003 0.000 0.953 2 Q CB -0.522 28.217 28.738 0.002 0.000 1.613 2 Q HN 0.169 8.439 8.270 0.000 0.000 0.572 3 Q N 4.380 124.183 119.800 0.004 0.000 2.655 3 Q HA 0.146 4.488 4.340 0.004 0.000 0.228 3 Q C -1.408 174.596 176.000 0.007 0.000 1.186 3 Q CA -0.261 55.545 55.803 0.005 0.000 1.004 3 Q CB -0.664 28.077 28.738 0.004 0.000 1.242 3 Q HN 0.020 8.263 8.270 0.004 0.029 0.558 4 R N 1.153 121.658 120.500 0.008 0.000 2.725 4 R HA 0.317 4.664 4.340 0.012 0.000 0.254 4 R C -2.019 174.289 176.300 0.013 0.000 1.076 4 R CA -0.287 55.819 56.100 0.011 0.000 0.940 4 R CB 1.251 31.557 30.300 0.011 0.000 1.260 4 R HN 0.012 8.287 8.270 0.007 0.000 0.466 5 K N 2.303 122.713 120.400 0.017 0.000 2.546 5 K HA 0.254 4.586 4.320 0.020 0.000 0.264 5 K C -1.751 174.864 176.600 0.025 0.000 0.937 5 K CA -0.823 55.477 56.287 0.021 0.000 0.833 5 K CB 2.574 35.086 32.500 0.021 0.000 1.378 5 K HN 0.104 8.364 8.250 0.017 0.000 0.432 6 V N 1.084 121.015 119.914 0.028 0.000 3.234 6 V HA 0.139 4.276 4.120 0.029 0.000 0.317 6 V C 0.253 176.367 176.094 0.033 0.000 1.081 6 V CA -2.684 59.635 62.300 0.031 0.000 1.037 6 V CB 0.859 32.703 31.823 0.036 0.000 1.148 6 V HN 0.063 8.271 8.190 0.029 0.000 0.453 7 I N 3.827 124.417 120.570 0.033 0.000 3.247 7 I HA -0.198 3.991 4.170 0.032 0.000 0.309 7 I C -1.014 175.113 176.117 0.016 0.000 1.246 7 I CA 1.146 62.464 61.300 0.029 0.000 1.384 7 I CB -0.731 37.288 38.000 0.031 0.000 1.401 7 I HN 0.264 8.494 8.210 0.034 0.000 0.520 8 R N 6.360 126.880 120.500 0.033 0.000 2.316 8 R HA 0.062 4.715 4.340 0.006 -0.310 0.314 8 R C -0.957 175.339 176.300 -0.005 0.000 1.069 8 R CA -1.612 54.508 56.100 0.033 0.000 0.959 8 R CB -0.674 29.687 30.300 0.102 0.000 0.987 8 R HN -0.089 8.213 8.270 0.053 0.000 0.446 9 c N 6.260 124.753 118.600 -0.177 0.000 2.667 9 c HA 0.033 4.504 4.570 -0.347 -0.110 0.392 9 c C 0.027 174.132 174.090 0.026 0.000 1.332 9 c CA -0.297 55.814 56.329 -0.362 0.000 1.594 9 c CB -1.785 40.016 42.510 -1.183 0.000 2.345 9 c HN 0.523 8.504 8.230 -0.195 0.132 0.594 10 W N 8.092 129.298 121.300 -0.156 0.000 2.112 10 W HA -0.251 4.398 4.660 -0.019 0.000 0.349 10 W C -0.678 175.753 176.519 -0.146 0.000 1.289 10 W CA 1.075 58.232 57.345 -0.314 0.000 1.256 10 W CB 0.989 30.012 29.460 -0.728 0.000 1.148 10 W HN 0.078 8.342 8.180 0.141 0.000 0.590 11 N N -2.384 115.771 118.700 -0.907 0.000 2.509 11 N HA -0.442 3.571 4.740 -1.212 0.000 0.201 11 N C -1.557 173.937 175.510 -0.027 0.000 1.341 11 N CA 2.928 55.637 53.050 -0.569 0.000 2.622 11 N CB -1.680 36.845 38.487 0.062 0.000 0.861 11 N HN 0.250 7.415 8.380 -2.025 0.000 0.466 12 C N -4.234 115.114 119.300 0.081 0.000 3.480 12 C HA 0.488 4.964 4.460 0.028 0.000 0.480 12 C C 0.414 175.440 174.990 0.059 0.000 1.410 12 C CA -1.141 57.917 59.018 0.067 0.000 2.172 12 C CB 3.177 30.976 27.740 0.099 0.000 3.162 12 C HN -0.418 7.774 8.230 0.104 0.100 0.635 13 G N 3.521 112.395 108.800 0.123 0.000 2.734 13 G HA2 -0.387 3.712 3.960 0.166 0.000 0.277 13 G HA3 -0.387 3.570 3.960 -0.006 0.000 0.277 13 G C -1.942 172.976 174.900 0.030 0.000 1.099 13 G CA 0.412 45.559 45.100 0.078 0.000 1.218 13 G HN 0.531 8.831 8.290 0.169 0.091 0.554 14 K N 1.319 121.719 120.400 -0.001 0.000 2.637 14 K HA 0.228 4.574 4.320 0.042 0.000 0.248 14 K C -0.704 175.891 176.600 -0.009 0.000 0.971 14 K CA -2.070 54.234 56.287 0.027 0.000 0.858 14 K CB 2.225 34.810 32.500 0.142 0.000 1.170 14 K HN -0.801 7.407 8.250 -0.053 0.009 0.443 15 E N 8.738 128.957 120.200 0.031 0.000 2.406 15 E HA -0.287 4.300 4.350 0.018 -0.227 0.247 15 E C -0.010 176.645 176.600 0.091 0.000 1.160 15 E CA 0.755 57.178 56.400 0.038 0.000 0.950 15 E CB -2.375 27.349 29.700 0.040 0.000 0.993 15 E HN 0.654 9.036 8.360 0.036 0.000 0.472 16 G N 5.392 114.261 108.800 0.115 0.000 3.976 16 G HA2 -0.044 4.011 3.960 0.158 0.000 0.178 16 G HA3 -0.044 4.137 3.960 0.370 0.000 0.178 16 G C -1.451 173.656 174.900 0.345 0.000 0.859 16 G CA 0.679 45.935 45.100 0.261 0.000 0.895 16 G HN 0.794 9.098 8.290 0.023 0.000 0.390 17 H N -1.302 117.798 119.070 0.051 0.000 3.480 17 H HA 0.384 4.961 4.556 0.034 0.000 0.302 17 H C -1.803 173.563 175.328 0.062 0.000 1.623 17 H CA -1.357 54.718 56.048 0.046 0.000 1.183 17 H CB 0.961 30.748 29.762 0.042 0.000 1.766 17 H HN -0.700 7.447 8.280 -0.221 0.000 0.726 18 S N -0.519 115.216 115.700 0.058 0.000 2.993 18 S HA 0.266 4.712 4.470 -0.039 0.000 0.281 18 S C 0.172 174.814 174.600 0.070 0.000 1.033 18 S CA -1.378 56.821 58.200 -0.002 0.000 0.950 18 S CB 2.418 65.615 63.200 -0.006 0.000 1.349 18 S HN 0.137 8.576 8.310 0.215 0.000 0.652 19 A N -1.580 121.266 122.820 0.043 0.000 2.195 19 A HA 0.259 4.923 4.320 0.324 -0.150 0.210 19 A C 0.667 178.280 177.584 0.049 0.000 1.165 19 A CA 1.129 53.247 52.037 0.135 0.000 0.806 19 A CB -0.159 18.740 19.000 -0.168 0.000 0.847 19 A HN 0.292 8.404 8.150 -0.063 0.000 0.482 20 R N -1.838 118.663 120.500 0.002 0.000 2.119 20 R HA -0.179 4.141 4.340 -0.034 0.000 0.222 20 R C 1.481 177.809 176.300 0.047 0.000 1.088 20 R CA 2.360 58.458 56.100 -0.004 0.000 0.984 20 R CB 0.110 30.395 30.300 -0.026 0.000 0.884 20 R HN -0.691 7.526 8.270 -0.011 0.046 0.447 21 Q N -3.565 116.295 119.800 0.101 0.000 2.350 21 Q HA -0.003 4.367 4.340 0.051 0.000 0.225 21 Q C -0.510 175.571 176.000 0.134 0.000 0.878 21 Q CA -0.054 55.805 55.803 0.093 0.000 0.935 21 Q CB 1.658 30.445 28.738 0.083 0.000 1.099 21 Q HN 0.046 8.397 8.270 0.135 0.000 0.527 22 c N 2.070 120.818 118.600 0.246 0.000 2.369 22 c HA 0.029 4.729 4.570 0.218 0.000 0.358 22 c C -0.715 173.481 174.090 0.178 0.000 1.274 22 c CA 0.988 57.477 56.329 0.267 0.000 1.935 22 c CB -0.134 42.606 42.510 0.384 0.000 2.431 22 c HN -0.524 7.861 8.230 0.258 0.000 0.545 23 R N 4.425 125.002 120.500 0.128 0.000 2.508 23 R HA 0.090 4.501 4.340 0.118 0.000 0.420 23 R C -1.222 175.122 176.300 0.073 0.000 0.866 23 R CA -1.027 55.133 56.100 0.099 0.000 1.103 23 R CB 0.926 31.271 30.300 0.075 0.000 1.657 23 R HN 0.446 8.785 8.270 0.115 0.000 0.562 24 A N 0.974 123.840 122.820 0.077 0.000 2.641 24 A HA -0.112 4.234 4.320 0.043 0.000 0.239 24 A C -0.875 176.732 177.584 0.040 0.000 1.123 24 A CA 0.144 52.214 52.037 0.054 0.000 0.822 24 A CB -0.672 18.366 19.000 0.063 0.000 1.050 24 A HN -0.127 8.086 8.150 0.104 0.000 0.520 25 P HA -0.037 4.397 4.420 0.023 0.000 0.217 25 P C -0.143 177.166 177.300 0.014 0.000 1.154 25 P CA 1.589 64.702 63.100 0.020 0.000 0.841 25 P CB 0.293 32.003 31.700 0.016 0.000 0.788 26 R N -3.803 116.703 120.500 0.011 0.000 2.261 26 R HA -0.215 4.122 4.340 -0.004 0.000 0.236 26 R C 0.533 176.828 176.300 -0.008 0.000 1.141 26 R CA -0.035 56.064 56.100 -0.001 0.000 1.001 26 R CB -1.758 28.541 30.300 -0.002 0.000 0.866 26 R HN -0.178 8.102 8.270 0.015 0.000 0.468 27 R N -0.231 120.271 120.500 0.004 0.000 2.709 27 R HA -0.244 4.337 4.340 -0.011 -0.247 0.272 27 R C 0.050 176.335 176.300 -0.025 0.000 0.977 27 R CA 1.421 57.517 56.100 -0.006 0.000 1.105 27 R CB 0.567 30.878 30.300 0.017 0.000 0.956 27 R HN -0.621 7.477 8.270 0.017 0.182 0.437 28 Q N -0.172 119.603 119.800 -0.043 0.000 2.290 28 Q HA 0.307 4.617 4.340 -0.050 0.000 0.269 28 Q C -0.396 175.580 176.000 -0.040 0.000 1.016 28 Q CA -1.271 54.500 55.803 -0.053 0.000 0.754 28 Q CB 2.532 31.213 28.738 -0.094 0.000 1.247 28 Q HN -0.399 7.837 8.270 -0.057 0.000 0.451 29 G N 3.085 111.853 108.800 -0.054 0.000 2.764 29 G HA2 -0.336 3.647 3.960 0.038 0.000 0.219 29 G HA3 -0.336 3.890 3.960 -0.078 -0.312 0.219 29 G C 0.195 175.081 174.900 -0.023 0.000 1.259 29 G CA 1.340 46.419 45.100 -0.035 0.000 0.793 29 G HN 0.551 8.722 8.290 -0.054 0.087 0.633 30 C N -0.463 118.706 119.300 -0.219 0.000 2.639 30 C HA -0.005 4.492 4.460 0.062 0.000 0.360 30 C C -0.055 175.021 174.990 0.143 0.000 1.351 30 C CA -0.779 58.188 59.018 -0.085 0.000 2.408 30 C CB 1.140 28.636 27.740 -0.406 0.000 2.517 30 C HN -0.318 7.627 8.230 -0.475 0.000 0.696 31 W N 0.255 121.520 121.300 -0.059 0.000 3.336 31 W HA 0.073 4.608 4.660 -0.209 0.000 0.221 31 W C 0.016 176.519 176.519 -0.027 0.000 1.086 31 W CA 1.757 59.044 57.345 -0.096 0.000 1.457 31 W CB 0.982 30.436 29.460 -0.009 0.000 0.756 31 W HN 0.202 8.569 8.180 0.310 0.000 0.783 32 K N -0.258 120.263 120.400 0.203 0.000 2.281 32 K HA -0.176 4.209 4.320 0.109 0.000 0.203 32 K C 0.081 176.695 176.600 0.023 0.000 1.046 32 K CA 1.738 58.091 56.287 0.110 0.000 0.938 32 K CB -0.960 31.623 32.500 0.137 0.000 0.737 32 K HN -0.347 8.062 8.250 0.265 0.000 0.458 33 C N -9.799 109.509 119.300 0.013 0.000 3.264 33 C HA 0.417 4.859 4.460 -0.030 0.000 0.555 33 C C -0.746 174.202 174.990 -0.071 0.000 1.349 33 C CA -0.729 58.284 59.018 -0.008 0.000 2.522 33 C CB 1.871 29.659 27.740 0.080 0.000 3.588 33 C HN -0.179 8.030 8.230 0.039 0.045 0.547 34 G N 3.483 112.229 108.800 -0.090 0.000 3.405 34 G HA2 -0.308 3.731 3.960 -0.183 0.000 0.676 34 G HA3 -0.308 3.579 3.960 -0.203 -0.049 0.676 34 G C -1.882 172.982 174.900 -0.060 0.000 1.039 34 G CA 0.353 45.363 45.100 -0.149 0.000 0.855 34 G HN -0.586 7.673 8.290 -0.052 0.000 0.443 35 K N 2.871 123.229 120.400 -0.071 0.000 2.941 35 K HA 0.256 4.597 4.320 0.036 0.000 0.249 35 K C -0.945 175.652 176.600 -0.005 0.000 2.165 35 K CA -0.177 56.126 56.287 0.026 0.000 1.282 35 K CB 2.643 35.295 32.500 0.252 0.000 2.449 35 K HN 0.275 8.441 8.250 -0.140 0.000 0.426 36 T N -2.336 112.186 114.554 -0.054 0.000 2.684 36 T HA 0.080 4.415 4.350 -0.026 0.000 0.294 36 T C 0.621 175.296 174.700 -0.043 0.000 1.783 36 T CA -1.412 60.676 62.100 -0.020 0.000 0.963 36 T CB 1.092 69.988 68.868 0.046 0.000 2.009 36 T HN -0.701 7.420 8.240 -0.198 0.000 0.448 37 G N 2.960 111.771 108.800 0.018 0.000 2.728 37 G HA2 -0.413 3.565 3.960 0.030 0.000 0.224 37 G HA3 -0.413 3.580 3.960 0.055 0.000 0.224 37 G C -0.259 174.671 174.900 0.049 0.000 1.139 37 G CA 1.924 47.047 45.100 0.037 0.000 0.761 37 G HN 0.236 8.544 8.290 0.029 0.000 0.621 38 H N 1.084 120.181 119.070 0.046 0.000 3.073 38 H HA -0.140 4.442 4.556 0.044 0.000 0.340 38 H C -1.083 174.286 175.328 0.069 0.000 1.054 38 H CA 0.278 56.355 56.048 0.048 0.000 1.372 38 H CB 0.675 30.459 29.762 0.037 0.000 1.314 38 H HN -0.448 7.933 8.280 0.184 0.009 0.603 39 V N -2.836 117.208 119.914 0.217 0.000 3.167 39 V HA 0.268 4.417 4.120 -0.090 -0.082 0.310 39 V C 0.578 176.822 176.094 0.250 0.000 1.207 39 V CA -3.338 59.022 62.300 0.100 0.000 1.059 39 V CB 3.936 35.818 31.823 0.099 0.000 1.079 39 V HN -0.039 8.357 8.190 0.343 0.000 0.446 40 M N 2.603 122.313 119.600 0.183 0.000 2.143 40 M HA -0.477 4.128 4.480 0.208 0.000 0.258 40 M C 2.220 178.603 176.300 0.139 0.000 1.071 40 M CA 4.946 60.352 55.300 0.177 0.000 1.088 40 M CB -0.762 31.925 32.600 0.147 0.000 1.360 40 M HN 0.591 8.973 8.290 0.153 0.000 0.404 41 A N -1.040 121.851 122.820 0.118 0.000 2.032 41 A HA -0.183 4.177 4.320 0.067 0.000 0.221 41 A C 0.660 178.295 177.584 0.085 0.000 1.165 41 A CA 2.330 54.418 52.037 0.085 0.000 0.645 41 A CB -0.456 18.588 19.000 0.073 0.000 0.807 41 A HN 0.196 8.402 8.150 0.119 0.015 0.453 42 K N -5.185 115.289 120.400 0.123 0.000 2.895 42 K HA 0.179 4.527 4.320 0.048 0.000 0.200 42 K C -1.700 174.936 176.600 0.060 0.000 1.133 42 K CA -0.660 55.678 56.287 0.084 0.000 1.060 42 K CB 1.329 33.881 32.500 0.086 0.000 0.735 42 K HN 0.242 8.422 8.250 0.178 0.177 0.451 43 C N 1.877 121.242 119.300 0.109 0.000 2.514 43 C HA 0.305 4.375 4.460 -0.649 0.000 0.392 43 C C 0.100 175.012 174.990 -0.130 0.000 1.294 43 C CA -1.700 57.285 59.018 -0.054 0.000 1.957 43 C CB -0.773 27.164 27.740 0.327 0.000 2.541 43 C HN -0.336 7.869 8.230 0.148 0.114 0.569 44 P HA 0.006 4.368 4.420 -0.096 0.000 0.227 44 P C -0.968 176.288 177.300 -0.074 0.000 1.161 44 P CA 0.297 63.311 63.100 -0.142 0.000 0.788 44 P CB 0.626 32.224 31.700 -0.171 0.000 0.822 45 E N -1.045 119.121 120.200 -0.055 0.000 2.811 45 E HA -0.415 3.949 4.350 0.024 0.000 0.150 45 E C -1.511 175.081 176.600 -0.013 0.000 1.823 45 E CA 0.704 57.103 56.400 -0.002 0.000 0.661 45 E CB -1.237 28.471 29.700 0.013 0.000 1.086 45 E HN -0.386 7.888 8.360 -0.093 0.030 0.354 46 R N -2.654 117.838 120.500 -0.014 0.000 1.756 46 R HA -0.348 3.984 4.340 -0.013 0.000 0.379 46 R C -1.142 175.145 176.300 -0.022 0.000 1.251 46 R CA 0.967 57.058 56.100 -0.014 0.000 1.119 46 R CB -0.894 29.401 30.300 -0.008 0.000 3.262 46 R HN 0.232 8.497 8.270 -0.008 0.000 0.487 47 Q N 3.790 123.574 119.800 -0.026 0.000 3.155 47 Q HA 0.171 4.497 4.340 -0.024 0.000 0.274 47 Q C -0.215 175.774 176.000 -0.019 0.000 1.049 47 Q CA 0.058 55.845 55.803 -0.026 0.000 0.634 47 Q CB 1.191 29.905 28.738 -0.040 0.000 3.817 47 Q HN -0.078 8.178 8.270 -0.024 0.000 0.313 48 A N -0.516 122.293 122.820 -0.019 0.000 2.797 48 A HA 0.504 4.817 4.320 -0.012 0.000 0.287 48 A C -0.086 177.491 177.584 -0.013 0.000 1.369 48 A CA 0.756 52.785 52.037 -0.014 0.000 0.968 48 A CB -1.050 17.943 19.000 -0.012 0.000 1.069 48 A HN 0.309 8.445 8.150 -0.022 0.000 0.571 49 G N 0.000 108.792 108.800 -0.013 0.000 5.446 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 49 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 49 G HN 0.000 8.189 8.290 -0.016 0.092 0.925