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 1c9p_1_B DATA FIRST_RESID 10 DATA SEQUENCE cGPVTcSGAQ McEVDKcVcS DLHcKVKcEH GFKKDDNGcE YAcIcADAPQ 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 10 c HA 0.000 nan 4.570 nan 0.000 0.325 10 c C 0.000 174.085 174.090 -0.008 0.000 1.270 10 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 10 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 11 G N 7.125 115.921 108.800 -0.007 0.000 2.614 11 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.303 11 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.303 11 G C -0.673 174.224 174.900 -0.005 0.000 1.270 11 G CA 0.578 45.675 45.100 -0.006 0.000 0.988 11 G HN 0.713 nan 8.290 nan 0.000 0.551 12 P HA 0.126 nan 4.420 nan 0.000 0.230 12 P C 0.855 178.152 177.300 -0.005 0.000 1.158 12 P CA 1.882 64.979 63.100 -0.005 0.000 0.769 12 P CB -0.279 31.418 31.700 -0.005 0.000 0.807 13 V N -2.964 116.947 119.914 -0.006 0.000 3.181 13 V HA 0.840 4.960 4.120 -0.000 0.000 0.314 13 V C -0.482 175.607 176.094 -0.007 0.000 1.173 13 V CA -0.707 61.589 62.300 -0.007 0.000 1.052 13 V CB 1.265 33.082 31.823 -0.009 0.000 1.123 13 V HN 0.084 nan 8.190 nan 0.000 0.454 14 T N -1.539 113.010 114.554 -0.007 0.000 2.937 14 T HA 0.554 4.904 4.350 -0.000 0.000 0.297 14 T C -0.453 174.241 174.700 -0.010 0.000 0.991 14 T CA -0.421 61.675 62.100 -0.006 0.000 0.990 14 T CB 0.311 69.177 68.868 -0.003 0.000 0.991 14 T HN 1.020 nan 8.240 nan 0.000 0.440 15 c N 3.629 122.222 118.600 -0.012 0.000 2.536 15 c HA 0.835 5.405 4.570 -0.000 0.000 0.396 15 c C 1.207 175.288 174.090 -0.015 0.000 1.279 15 c CA -0.591 55.727 56.329 -0.019 0.000 2.148 15 c CB -0.215 42.281 42.510 -0.023 0.000 2.584 15 c HN 1.107 nan 8.230 nan 0.000 0.579 16 S N 1.562 117.248 115.700 -0.024 0.000 2.677 16 S HA 0.874 5.344 4.470 -0.000 0.000 0.304 16 S C 0.519 175.097 174.600 -0.038 0.000 1.108 16 S CA 0.156 58.348 58.200 -0.014 0.000 0.944 16 S CB 1.188 64.385 63.200 -0.005 0.000 1.127 16 S HN 2.010 nan 8.310 nan 0.000 0.511 17 G N 1.581 110.382 108.800 0.002 0.000 2.698 17 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.337 17 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.337 17 G C 1.015 175.857 174.900 -0.096 0.000 1.196 17 G CA 1.200 46.292 45.100 -0.013 0.000 0.965 17 G HN 1.983 nan 8.290 nan 0.000 0.550 18 A N 0.285 122.869 122.820 -0.394 0.000 2.308 18 A HA 0.495 4.815 4.320 -0.000 0.000 0.217 18 A C 1.201 178.690 177.584 -0.159 0.000 1.216 18 A CA 1.024 52.888 52.037 -0.288 0.000 0.864 18 A CB 0.013 18.701 19.000 -0.519 0.000 0.902 18 A HN 0.657 nan 8.150 nan 0.000 0.499 19 Q N -0.157 119.561 119.800 -0.136 0.000 2.361 19 Q HA 0.271 4.611 4.340 -0.000 0.000 0.276 19 Q C -0.330 175.634 176.000 -0.060 0.000 1.022 19 Q CA 0.541 56.289 55.803 -0.091 0.000 0.898 19 Q CB 0.698 29.393 28.738 -0.073 0.000 1.246 19 Q HN 0.609 nan 8.270 nan 0.000 0.410 20 M N 2.154 121.720 119.600 -0.057 0.000 2.364 20 M HA 0.272 4.752 4.480 -0.000 0.000 0.334 20 M C -1.165 175.113 176.300 -0.036 0.000 1.107 20 M CA -0.649 54.625 55.300 -0.044 0.000 0.988 20 M CB 1.309 33.879 32.600 -0.050 0.000 1.673 20 M HN 0.813 nan 8.290 nan 0.000 0.441 21 c N 4.970 123.553 118.600 -0.027 0.000 2.499 21 c HA 0.330 4.900 4.570 -0.000 0.000 0.386 21 c C -0.094 173.983 174.090 -0.022 0.000 1.293 21 c CA -0.032 56.284 56.329 -0.022 0.000 1.884 21 c CB -0.414 42.086 42.510 -0.016 0.000 2.509 21 c HN 0.896 nan 8.230 nan 0.000 0.566 22 E N 4.866 125.053 120.200 -0.022 0.000 2.683 22 E HA 0.405 4.755 4.350 -0.000 0.000 0.224 22 E C 0.690 177.280 176.600 -0.016 0.000 1.046 22 E CA -0.281 56.107 56.400 -0.020 0.000 0.811 22 E CB 0.985 30.671 29.700 -0.023 0.000 1.296 22 E HN 0.764 nan 8.360 nan 0.000 0.421 23 V N 1.759 121.665 119.914 -0.014 0.000 0.635 23 V HA -0.443 3.677 4.120 -0.000 0.000 0.092 23 V C 0.984 177.072 176.094 -0.011 0.000 1.463 23 V CA 2.462 64.755 62.300 -0.011 0.000 3.271 23 V CB -0.995 30.822 31.823 -0.011 0.000 0.530 23 V HN 0.838 nan 8.190 nan 0.000 0.535 24 D N 0.285 120.678 120.400 -0.011 0.000 2.562 24 D HA 0.256 4.896 4.640 -0.000 0.000 0.246 24 D C 0.003 176.296 176.300 -0.012 0.000 1.347 24 D CA 0.441 54.435 54.000 -0.010 0.000 0.800 24 D CB 0.141 40.936 40.800 -0.009 0.000 1.111 24 D HN 0.924 nan 8.370 nan 0.000 0.508 25 K N -0.719 119.673 120.400 -0.014 0.000 2.426 25 K HA 0.663 4.983 4.320 -0.000 0.000 0.251 25 K C -1.179 175.409 176.600 -0.020 0.000 0.941 25 K CA -0.783 55.494 56.287 -0.016 0.000 0.808 25 K CB 1.797 34.287 32.500 -0.017 0.000 1.265 25 K HN -0.104 nan 8.250 nan 0.000 0.432 26 c N 3.924 122.511 118.600 -0.022 0.000 2.146 26 c HA 0.300 4.870 4.570 -0.000 0.000 0.338 26 c C 1.202 175.271 174.090 -0.035 0.000 1.074 26 c CA -0.654 55.658 56.329 -0.028 0.000 1.527 26 c CB -1.156 41.338 42.510 -0.027 0.000 1.915 26 c HN 0.649 nan 8.230 nan 0.000 0.453 27 V N 1.937 121.828 119.914 -0.038 0.000 4.523 27 V HA 0.771 4.891 4.120 -0.000 0.000 0.270 27 V C 0.672 176.731 176.094 -0.058 0.000 1.181 27 V CA 0.116 62.389 62.300 -0.044 0.000 0.737 27 V CB 0.103 31.900 31.823 -0.043 0.000 1.207 27 V HN 0.789 nan 8.190 nan 0.000 0.389 28 c N -1.408 117.151 118.600 -0.070 0.000 3.175 28 c HA 0.876 5.446 4.570 -0.000 0.000 0.375 28 c C 0.146 174.173 174.090 -0.104 0.000 2.777 28 c CA 0.056 56.331 56.329 -0.090 0.000 1.221 28 c CB 0.662 43.109 42.510 -0.104 0.000 3.182 28 c HN 1.422 nan 8.230 nan 0.000 0.440 29 S N 0.216 115.833 115.700 -0.138 0.000 2.638 29 S HA 0.658 5.128 4.470 -0.000 0.000 0.298 29 S C -0.533 173.905 174.600 -0.270 0.000 1.111 29 S CA -0.249 57.844 58.200 -0.179 0.000 1.027 29 S CB 1.370 64.463 63.200 -0.178 0.000 1.064 29 S HN 0.771 nan 8.310 nan 0.000 0.525 30 D N 0.256 120.492 120.400 -0.274 0.000 2.441 30 D HA 0.216 4.856 4.640 -0.000 0.000 0.210 30 D C 0.132 176.176 176.300 -0.426 0.000 1.102 30 D CA -0.024 53.784 54.000 -0.320 0.000 0.840 30 D CB 0.052 40.749 40.800 -0.172 0.000 0.990 30 D HN 0.412 nan 8.370 nan 0.000 0.505 31 L N 1.528 122.536 121.223 -0.357 0.000 2.462 31 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 31 L C -0.094 176.553 176.870 -0.371 0.000 1.166 31 L CA 0.815 55.497 54.840 -0.264 0.000 0.880 31 L CB 0.137 42.110 42.059 -0.143 0.000 1.142 31 L HN -0.041 nan 8.230 nan 0.000 0.473 32 H N 0.669 119.642 119.070 -0.161 0.000 2.974 32 H HA 0.274 4.830 4.556 -0.000 0.000 0.366 32 H C -0.481 174.797 175.328 -0.083 0.000 1.155 32 H CA -1.082 54.820 56.048 -0.243 0.000 1.186 32 H CB 1.665 31.104 29.762 -0.538 0.000 1.799 32 H HN 0.798 nan 8.280 nan 0.000 0.541 33 c N 1.149 119.841 118.600 0.154 0.000 2.520 33 c HA 0.339 4.909 4.570 -0.000 0.000 0.376 33 c C 0.777 174.979 174.090 0.186 0.000 1.268 33 c CA -0.908 55.508 56.329 0.144 0.000 2.414 33 c CB 0.337 42.937 42.510 0.150 0.000 2.521 33 c HN 0.845 nan 8.230 nan 0.000 0.618 34 K N 1.740 122.222 120.400 0.135 0.000 3.173 34 K HA 0.319 4.639 4.320 -0.000 0.000 0.255 34 K C -0.225 176.444 176.600 0.114 0.000 1.235 34 K CA -0.154 56.214 56.287 0.135 0.000 1.250 34 K CB -0.084 32.467 32.500 0.085 0.000 1.382 34 K HN 0.565 nan 8.250 nan 0.000 0.421 35 V N 1.367 121.364 119.914 0.139 0.000 2.834 35 V HA 0.087 4.207 4.120 -0.000 0.000 0.301 35 V C 0.394 176.481 176.094 -0.011 0.000 1.066 35 V CA -0.639 61.691 62.300 0.050 0.000 1.052 35 V CB 1.293 33.134 31.823 0.031 0.000 1.021 35 V HN 0.281 nan 8.190 nan 0.000 0.480 36 K N 2.623 122.985 120.400 -0.064 0.000 2.264 36 K HA 0.339 4.659 4.320 -0.000 0.000 0.277 36 K C -1.023 175.450 176.600 -0.212 0.000 1.067 36 K CA -0.461 55.756 56.287 -0.116 0.000 0.900 36 K CB 0.436 32.889 32.500 -0.078 0.000 1.124 36 K HN 0.782 nan 8.250 nan 0.000 0.469 37 c N 4.644 123.023 118.600 -0.369 0.000 2.394 37 c HA 0.126 4.696 4.570 -0.000 0.000 0.362 37 c C 1.539 175.447 174.090 -0.304 0.000 1.268 37 c CA -0.565 55.517 56.329 -0.412 0.000 1.828 37 c CB -0.017 42.054 42.510 -0.733 0.000 2.442 37 c HN 0.938 nan 8.230 nan 0.000 0.549 38 E N 1.075 121.112 120.200 -0.273 0.000 2.086 38 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 38 E C 0.365 176.637 176.600 -0.546 0.000 1.012 38 E CA 1.799 57.966 56.400 -0.389 0.000 0.812 38 E CB -0.016 29.445 29.700 -0.399 0.000 0.743 38 E HN 0.806 nan 8.360 nan 0.000 0.453 39 H N -1.191 117.808 119.070 -0.119 0.000 2.475 39 H HA 0.376 4.932 4.556 0.000 0.000 0.276 39 H C 0.232 175.494 175.328 -0.110 0.000 1.126 39 H CA 0.011 56.005 56.048 -0.089 0.000 1.023 39 H CB 1.100 30.826 29.762 -0.059 0.000 1.669 39 H HN 0.311 nan 8.280 nan 0.000 0.573 40 G N 0.085 108.795 108.800 -0.149 0.000 2.760 40 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 40 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 40 G C -0.542 174.167 174.900 -0.318 0.000 1.359 40 G CA -0.865 44.101 45.100 -0.223 0.000 0.861 40 G HN 0.161 nan 8.290 nan 0.000 0.541 41 F N 0.865 120.792 119.950 -0.040 0.000 2.380 41 F HA 0.549 5.076 4.527 -0.000 0.000 0.325 41 F C 1.424 177.270 175.800 0.076 0.000 1.136 41 F CA -0.142 57.846 58.000 -0.021 0.000 1.171 41 F CB 0.838 39.758 39.000 -0.134 0.000 1.230 41 F HN 0.404 nan 8.300 nan 0.000 0.554 42 K N 1.524 122.118 120.400 0.324 0.000 2.237 42 K HA 0.299 4.619 4.320 -0.000 0.000 0.270 42 K C -0.601 176.254 176.600 0.425 0.000 1.015 42 K CA -0.570 55.912 56.287 0.325 0.000 0.949 42 K CB 0.845 33.496 32.500 0.250 0.000 0.976 42 K HN 0.519 nan 8.250 nan 0.000 0.472 43 K N 1.705 122.286 120.400 0.301 0.000 2.156 43 K HA 0.238 4.558 4.320 -0.000 0.000 0.250 43 K C -1.069 175.672 176.600 0.235 0.000 0.955 43 K CA -0.933 55.461 56.287 0.178 0.000 0.855 43 K CB 1.253 33.819 32.500 0.111 0.000 1.101 43 K HN 0.592 nan 8.250 nan 0.000 0.434 44 D N -0.299 120.122 120.400 0.036 0.000 2.490 44 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 44 D C -0.035 176.274 176.300 0.016 0.000 1.053 44 D CA -0.714 53.332 54.000 0.078 0.000 0.914 44 D CB 0.867 41.584 40.800 -0.138 0.000 1.431 44 D HN 0.393 nan 8.370 nan 0.000 0.483 45 D N 0.628 121.056 120.400 0.047 0.000 6.734 45 D HA -0.331 4.309 4.640 -0.000 0.000 0.249 45 D C 1.190 177.490 176.300 0.001 0.000 1.914 45 D CA 1.885 55.899 54.000 0.024 0.000 0.743 45 D CB -0.377 40.437 40.800 0.022 0.000 0.703 45 D HN 0.512 nan 8.370 nan 0.000 0.928 46 N N 0.209 118.894 118.700 -0.025 0.000 2.244 46 N HA -0.045 4.695 4.740 -0.000 0.000 0.183 46 N C 1.796 177.290 175.510 -0.027 0.000 1.016 46 N CA 1.729 54.759 53.050 -0.033 0.000 0.866 46 N CB 0.223 38.676 38.487 -0.057 0.000 0.980 46 N HN 0.542 nan 8.380 nan 0.000 0.430 47 G N -0.298 108.486 108.800 -0.028 0.000 2.184 47 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.206 47 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.206 47 G C 0.103 174.993 174.900 -0.016 0.000 0.995 47 G CA -0.063 45.033 45.100 -0.007 0.000 0.651 47 G HN 0.384 nan 8.290 nan 0.000 0.511 48 c N 1.606 120.168 118.600 -0.064 0.000 2.534 48 c HA 0.564 5.134 4.570 -0.000 0.000 0.385 48 c C 0.806 174.843 174.090 -0.088 0.000 1.264 48 c CA -0.413 55.869 56.329 -0.078 0.000 2.342 48 c CB 0.751 43.191 42.510 -0.117 0.000 2.564 48 c HN 0.507 nan 8.230 nan 0.000 0.603 49 E N 1.327 121.523 120.200 -0.006 0.000 2.194 49 E HA 0.211 4.561 4.350 -0.000 0.000 0.284 49 E C -1.191 175.488 176.600 0.133 0.000 1.035 49 E CA -0.034 56.446 56.400 0.132 0.000 0.836 49 E CB 0.556 30.435 29.700 0.298 0.000 1.070 49 E HN 0.531 nan 8.360 nan 0.000 0.401 50 Y N 1.232 121.630 120.300 0.164 0.000 2.597 50 Y HA -0.062 4.487 4.550 -0.000 0.000 0.336 50 Y C 1.556 177.577 175.900 0.201 0.000 1.216 50 Y CA 0.290 58.472 58.100 0.137 0.000 1.463 50 Y CB 0.485 39.019 38.460 0.125 0.000 1.303 50 Y HN 0.701 nan 8.280 nan 0.000 0.576 51 A N 1.685 124.676 122.820 0.284 0.000 1.873 51 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 51 A C 1.409 179.180 177.584 0.313 0.000 1.193 51 A CA 1.959 54.146 52.037 0.250 0.000 0.629 51 A CB -0.815 18.254 19.000 0.116 0.000 0.826 51 A HN 0.790 nan 8.150 nan 0.000 0.447 52 c N 0.246 119.013 118.600 0.279 0.000 3.114 52 c HA 0.663 5.233 4.570 -0.000 0.000 0.215 52 c C -0.655 173.567 174.090 0.221 0.000 1.759 52 c CA -0.715 55.780 56.329 0.277 0.000 1.455 52 c CB -1.810 40.804 42.510 0.174 0.000 2.528 52 c HN 0.388 nan 8.230 nan 0.000 0.511 53 I N 1.908 122.642 120.570 0.274 0.000 2.500 53 I HA 0.310 4.479 4.170 -0.000 0.000 0.286 53 I C 0.165 176.331 176.117 0.082 0.000 1.063 53 I CA -0.209 61.157 61.300 0.110 0.000 1.062 53 I CB 1.353 39.347 38.000 -0.010 0.000 1.223 53 I HN 0.214 nan 8.210 nan 0.000 0.435 54 c N 3.845 122.419 118.600 -0.044 0.000 2.563 54 c HA 0.604 5.174 4.570 -0.000 0.000 0.358 54 c C 1.079 175.143 174.090 -0.042 0.000 1.336 54 c CA -0.434 55.816 56.329 -0.132 0.000 2.454 54 c CB 0.815 43.220 42.510 -0.174 0.000 2.448 54 c HN 0.803 nan 8.230 nan 0.000 0.670 55 A N 1.121 123.931 122.820 -0.016 0.000 2.366 55 A HA 0.395 4.715 4.320 -0.000 0.000 0.322 55 A C 0.812 178.439 177.584 0.072 0.000 1.397 55 A CA -0.344 51.710 52.037 0.028 0.000 0.984 55 A CB -0.071 18.957 19.000 0.046 0.000 1.149 55 A HN 0.978 nan 8.150 nan 0.000 0.540 56 D N 3.032 123.448 120.400 0.027 0.000 2.127 56 D HA -0.052 4.588 4.640 -0.000 0.000 0.190 56 D C 0.986 177.288 176.300 0.003 0.000 1.000 56 D CA 1.827 55.852 54.000 0.042 0.000 0.839 56 D CB -0.159 40.638 40.800 -0.005 0.000 0.955 56 D HN 0.627 nan 8.370 nan 0.000 0.446 57 A N -0.101 122.642 122.820 -0.129 0.000 2.299 57 A HA 0.634 4.954 4.320 -0.000 0.000 0.332 57 A C -2.404 174.964 177.584 -0.360 0.000 1.131 57 A CA -1.574 50.268 52.037 -0.324 0.000 0.844 57 A CB 0.810 19.704 19.000 -0.175 0.000 1.251 57 A HN 0.000 nan 8.150 nan 0.000 0.486 58 P HA 0.276 nan 4.420 nan 0.000 0.288 58 P C -0.539 176.715 177.300 -0.077 0.000 1.291 58 P CA -0.181 62.790 63.100 -0.214 0.000 0.766 58 P CB 0.383 31.972 31.700 -0.184 0.000 1.242 59 Q N 0.000 119.789 119.800 -0.018 0.000 0.000 59 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 59 Q CA 0.000 55.808 55.803 0.008 0.000 0.000 59 Q CB 0.000 28.762 28.738 0.040 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000