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 1ksn_1_B DATA FIRST_RESID -1 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 -1 K C 0.000 176.602 176.600 0.003 0.000 0.988 -1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 -1 K CB 0.000 32.501 32.500 0.001 0.000 1.064 0 L N -0.271 120.956 121.223 0.006 0.000 5.840 0 L HA -0.405 3.935 4.340 -0.000 0.000 0.053 0 L C 1.767 178.643 176.870 0.009 0.000 2.327 0 L CA 1.841 56.687 54.840 0.009 0.000 1.715 0 L CB -2.185 39.880 42.059 0.010 0.000 2.706 0 L HN 1.031 nan 8.230 nan 0.000 0.957 1 c N -0.062 118.544 118.600 0.009 0.000 2.413 1 c HA -0.074 4.496 4.570 -0.000 0.000 0.292 1 c C 2.596 176.686 174.090 0.001 0.000 1.435 1 c CA 1.105 57.438 56.329 0.008 0.000 1.791 1 c CB -1.266 41.244 42.510 0.000 0.000 1.784 1 c HN 0.646 nan 8.230 nan 0.000 0.548 2 S N -0.401 115.299 115.700 -0.001 0.000 2.470 2 S HA 0.105 4.574 4.470 -0.000 0.000 0.225 2 S C 0.675 175.275 174.600 -0.000 0.000 1.006 2 S CA 0.297 58.495 58.200 -0.003 0.000 0.934 2 S CB -0.035 63.163 63.200 -0.005 0.000 0.778 2 S HN 0.606 nan 8.310 nan 0.000 0.517 3 L N 3.031 124.256 121.223 0.002 0.000 2.302 3 L HA 0.187 4.527 4.340 -0.000 0.000 0.285 3 L C -0.436 176.436 176.870 0.003 0.000 1.090 3 L CA 0.089 54.930 54.840 0.002 0.000 0.866 3 L CB 0.039 42.100 42.059 0.003 0.000 1.244 3 L HN 0.122 nan 8.230 nan 0.000 0.435 4 D N 3.093 123.494 120.400 0.002 0.000 2.708 4 D HA -0.288 4.352 4.640 -0.000 0.000 0.236 4 D C 0.804 177.106 176.300 0.004 0.000 1.146 4 D CA 1.295 55.296 54.000 0.002 0.000 0.662 4 D CB -0.776 40.025 40.800 0.001 0.000 1.059 4 D HN 0.884 nan 8.370 nan 0.000 0.428 5 N N -1.091 117.613 118.700 0.007 0.000 2.714 5 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 5 N C 0.963 176.484 175.510 0.018 0.000 1.117 5 N CA 2.271 55.330 53.050 0.013 0.000 0.719 5 N CB -1.182 37.313 38.487 0.013 0.000 1.081 5 N HN 1.105 nan 8.380 nan 0.000 0.557 6 G N -0.319 108.490 108.800 0.015 0.000 2.187 6 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.261 6 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.261 6 G C 0.444 175.353 174.900 0.015 0.000 1.000 6 G CA 0.964 46.074 45.100 0.018 0.000 0.718 6 G HN 0.936 nan 8.290 nan 0.000 0.519 7 D N -2.821 117.585 120.400 0.009 0.000 3.090 7 D HA -0.186 4.454 4.640 -0.000 0.000 0.215 7 D C 0.754 177.054 176.300 0.000 0.000 1.140 7 D CA 1.226 55.228 54.000 0.003 0.000 0.937 7 D CB -1.694 39.108 40.800 0.004 0.000 1.108 7 D HN 0.824 nan 8.370 nan 0.000 0.420 8 c N 0.028 118.630 118.600 0.004 0.000 2.466 8 c HA 0.319 4.889 4.570 -0.000 0.000 0.379 8 c C 1.892 175.963 174.090 -0.031 0.000 1.251 8 c CA -0.814 55.512 56.329 -0.005 0.000 2.263 8 c CB 1.168 43.691 42.510 0.022 0.000 2.511 8 c HN 0.205 nan 8.230 nan 0.000 0.573 9 D N -0.231 120.131 120.400 -0.064 0.000 2.149 9 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 9 D C 1.562 177.774 176.300 -0.147 0.000 0.972 9 D CA 1.540 55.481 54.000 -0.099 0.000 0.835 9 D CB 0.330 41.058 40.800 -0.121 0.000 0.966 9 D HN 0.705 nan 8.370 nan 0.000 0.476 10 Q N -1.519 118.167 119.800 -0.190 0.000 2.623 10 Q HA 0.247 4.587 4.340 -0.000 0.000 0.204 10 Q C -0.512 175.464 176.000 -0.040 0.000 0.942 10 Q CA -0.663 54.979 55.803 -0.267 0.000 0.459 10 Q CB 0.352 28.674 28.738 -0.694 0.000 4.000 10 Q HN -0.039 nan 8.270 nan 0.000 0.282 11 F N 1.238 121.187 119.950 -0.001 0.000 2.495 11 F HA 0.245 4.772 4.527 0.000 0.000 0.365 11 F C 0.146 176.021 175.800 0.124 0.000 1.090 11 F CA -1.306 56.737 58.000 0.072 0.000 1.235 11 F CB 0.305 39.391 39.000 0.144 0.000 1.119 11 F HN 0.214 nan 8.300 nan 0.000 0.562 12 c N 4.546 123.329 118.600 0.304 0.000 2.379 12 c HA 0.724 5.294 4.570 -0.000 0.000 0.323 12 c C -0.752 173.433 174.090 0.159 0.000 1.262 12 c CA -0.363 56.092 56.329 0.211 0.000 1.581 12 c CB -0.214 42.351 42.510 0.091 0.000 2.221 12 c HN 0.820 nan 8.230 nan 0.000 0.497 13 H N 2.256 121.353 119.070 0.045 0.000 2.667 13 H HA 0.408 4.963 4.556 -0.000 0.000 0.353 13 H C -0.733 174.605 175.328 0.018 0.000 1.072 13 H CA -0.366 55.697 56.048 0.024 0.000 1.214 13 H CB 1.278 31.054 29.762 0.024 0.000 1.600 13 H HN 0.621 nan 8.280 nan 0.000 0.527 14 E N 2.692 122.943 120.200 0.085 0.000 2.081 14 E HA 0.256 4.606 4.350 -0.000 0.000 0.281 14 E C -0.678 175.959 176.600 0.061 0.000 0.986 14 E CA -0.415 56.018 56.400 0.056 0.000 0.796 14 E CB 1.556 31.268 29.700 0.020 0.000 1.085 14 E HN 0.509 nan 8.360 nan 0.000 0.398 15 E N 2.565 122.800 120.200 0.058 0.000 2.220 15 E HA 0.110 4.460 4.350 -0.000 0.000 0.256 15 E C -0.749 175.869 176.600 0.029 0.000 0.881 15 E CA -0.425 56.002 56.400 0.046 0.000 0.766 15 E CB 1.223 30.952 29.700 0.049 0.000 1.187 15 E HN 0.422 nan 8.360 nan 0.000 0.419 16 Q N 2.629 122.442 119.800 0.022 0.000 2.493 16 Q HA -0.279 4.061 4.340 -0.000 0.000 0.278 16 Q C -0.156 175.853 176.000 0.014 0.000 1.216 16 Q CA 0.564 56.376 55.803 0.016 0.000 0.875 16 Q CB -1.157 27.590 28.738 0.014 0.000 1.262 16 Q HN 0.764 nan 8.270 nan 0.000 0.468 17 N N -1.355 117.354 118.700 0.015 0.000 2.776 17 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 17 N C -1.134 174.384 175.510 0.014 0.000 1.112 17 N CA 1.336 54.393 53.050 0.013 0.000 0.733 17 N CB -0.745 37.748 38.487 0.009 0.000 1.097 17 N HN 0.437 nan 8.380 nan 0.000 0.558 18 S N -1.260 114.452 115.700 0.020 0.000 2.661 18 S HA 0.706 5.176 4.470 -0.000 0.000 0.285 18 S C -0.603 174.015 174.600 0.031 0.000 1.138 18 S CA -0.439 57.774 58.200 0.021 0.000 0.855 18 S CB 2.307 65.519 63.200 0.019 0.000 1.136 18 S HN 0.000 nan 8.310 nan 0.000 0.484 19 V N 2.197 122.130 119.914 0.032 0.000 2.472 19 V HA 0.674 4.794 4.120 -0.000 0.000 0.290 19 V C -0.392 175.732 176.094 0.050 0.000 1.037 19 V CA -0.416 61.911 62.300 0.045 0.000 0.908 19 V CB 1.504 33.349 31.823 0.038 0.000 0.985 19 V HN 0.639 nan 8.190 nan 0.000 0.454 20 V N 5.872 125.832 119.914 0.076 0.000 2.531 20 V HA 0.513 4.633 4.120 -0.000 0.000 0.301 20 V C -0.310 175.837 176.094 0.088 0.000 1.034 20 V CA -0.304 62.033 62.300 0.062 0.000 0.865 20 V CB 1.520 33.370 31.823 0.044 0.000 0.995 20 V HN 1.056 nan 8.190 nan 0.000 0.424 21 c N 4.944 123.579 118.600 0.059 0.000 2.351 21 c HA 0.955 5.525 4.570 -0.000 0.000 0.359 21 c C 0.523 174.642 174.090 0.049 0.000 1.193 21 c CA -0.169 56.203 56.329 0.071 0.000 2.270 21 c CB 1.018 43.549 42.510 0.035 0.000 2.369 21 c HN 1.069 nan 8.230 nan 0.000 0.553 22 S N 0.097 115.844 115.700 0.079 0.000 2.625 22 S HA 0.825 5.295 4.470 -0.000 0.000 0.271 22 S C -1.144 173.419 174.600 -0.062 0.000 1.161 22 S CA -0.612 57.626 58.200 0.063 0.000 0.820 22 S CB 0.769 64.044 63.200 0.125 0.000 1.137 22 S HN 0.846 nan 8.310 nan 0.000 0.470 23 c N 0.933 119.475 118.600 -0.096 0.000 2.971 23 c HA 0.980 5.550 4.570 -0.000 0.000 0.310 23 c C 1.118 175.071 174.090 -0.230 0.000 1.285 23 c CA -0.355 55.754 56.329 -0.367 0.000 1.593 23 c CB 0.980 43.381 42.510 -0.182 0.000 2.076 23 c HN 1.266 nan 8.230 nan 0.000 0.472 24 A N 0.980 123.565 122.820 -0.392 0.000 2.292 24 A HA 0.515 4.835 4.320 -0.000 0.000 0.265 24 A C 0.242 177.942 177.584 0.193 0.000 1.133 24 A CA -0.095 51.976 52.037 0.056 0.000 0.807 24 A CB 0.121 19.136 19.000 0.024 0.000 1.102 24 A HN 0.874 nan 8.150 nan 0.000 0.502 25 R N -0.964 119.660 120.500 0.207 0.000 2.442 25 R HA 0.407 4.747 4.340 -0.000 0.000 0.291 25 R C 1.025 177.428 176.300 0.171 0.000 1.069 25 R CA 1.344 57.541 56.100 0.162 0.000 1.022 25 R CB 0.348 30.719 30.300 0.118 0.000 0.976 25 R HN 1.386 nan 8.270 nan 0.000 0.443 26 G N 1.804 110.664 108.800 0.100 0.000 2.192 26 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.193 26 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.193 26 G C -0.765 174.015 174.900 -0.201 0.000 0.999 26 G CA -0.580 44.495 45.100 -0.042 0.000 0.659 26 G HN 0.517 nan 8.290 nan 0.000 0.503 27 Y N 0.479 120.767 120.300 -0.021 0.000 2.570 27 Y HA 0.722 5.272 4.550 -0.000 0.000 0.345 27 Y C 0.522 176.404 175.900 -0.031 0.000 1.014 27 Y CA -0.163 57.915 58.100 -0.038 0.000 1.063 27 Y CB 2.302 40.718 38.460 -0.072 0.000 1.272 27 Y HN 0.370 nan 8.280 nan 0.000 0.477 28 T N -0.352 114.280 114.554 0.130 0.000 2.886 28 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 28 T C -1.200 173.532 174.700 0.054 0.000 1.012 28 T CA -0.854 61.286 62.100 0.067 0.000 0.982 28 T CB 1.248 70.135 68.868 0.031 0.000 1.018 28 T HN 0.445 nan 8.240 nan 0.000 0.451 29 L N 3.367 124.609 121.223 0.031 0.000 2.559 29 L HA 0.517 4.857 4.340 -0.000 0.000 0.274 29 L C 1.014 177.892 176.870 0.014 0.000 1.205 29 L CA 0.531 55.380 54.840 0.015 0.000 0.907 29 L CB -0.469 41.594 42.059 0.007 0.000 1.153 29 L HN 1.063 nan 8.230 nan 0.000 0.490 30 A N 3.657 126.483 122.820 0.011 0.000 2.387 30 A HA 0.069 4.389 4.320 -0.000 0.000 0.251 30 A C 1.028 178.615 177.584 0.005 0.000 1.113 30 A CA -0.004 52.038 52.037 0.009 0.000 0.794 30 A CB -0.002 19.002 19.000 0.006 0.000 1.069 30 A HN 0.823 nan 8.150 nan 0.000 0.506 31 D N -0.128 120.274 120.400 0.004 0.000 2.350 31 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 31 D C 1.184 177.485 176.300 0.002 0.000 0.968 31 D CA 1.503 55.505 54.000 0.003 0.000 0.894 31 D CB -0.109 40.693 40.800 0.002 0.000 0.909 31 D HN 0.676 nan 8.370 nan 0.000 0.520 32 N N -0.664 118.037 118.700 0.002 0.000 2.336 32 N HA 0.052 4.792 4.740 -0.000 0.000 0.189 32 N C 1.380 176.892 175.510 0.002 0.000 1.113 32 N CA 0.800 53.851 53.050 0.002 0.000 0.858 32 N CB -0.040 38.448 38.487 0.001 0.000 0.970 32 N HN 0.033 nan 8.380 nan 0.000 0.471 33 G N 0.025 108.827 108.800 0.003 0.000 2.155 33 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 33 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 33 G C 0.682 175.584 174.900 0.003 0.000 0.983 33 G CA 1.010 46.112 45.100 0.004 0.000 0.676 33 G HN 0.553 nan 8.290 nan 0.000 0.528 34 K N -0.790 119.608 120.400 -0.002 0.000 2.585 34 K HA 0.564 4.884 4.320 -0.000 0.000 0.198 34 K C 1.369 177.956 176.600 -0.022 0.000 1.403 34 K CA 0.323 56.605 56.287 -0.007 0.000 1.021 34 K CB 0.418 32.915 32.500 -0.004 0.000 1.558 34 K HN 0.597 nan 8.250 nan 0.000 0.524 35 A N 1.430 124.240 122.820 -0.017 0.000 2.386 35 A HA 0.322 4.642 4.320 -0.000 0.000 0.248 35 A C -0.199 177.374 177.584 -0.020 0.000 1.082 35 A CA -0.163 51.861 52.037 -0.022 0.000 0.789 35 A CB 0.168 19.163 19.000 -0.007 0.000 1.025 35 A HN 0.415 nan 8.150 nan 0.000 0.490 36 c N 2.938 121.522 118.600 -0.027 0.000 2.298 36 c HA 0.535 5.105 4.570 -0.000 0.000 0.323 36 c C -0.121 174.070 174.090 0.168 0.000 1.284 36 c CA -0.631 55.708 56.329 0.016 0.000 1.577 36 c CB -0.333 42.068 42.510 -0.182 0.000 2.249 36 c HN 0.579 nan 8.230 nan 0.000 0.497 37 I N 4.758 125.433 120.570 0.175 0.000 2.354 37 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 37 I C -2.295 173.851 176.117 0.049 0.000 0.989 37 I CA -2.740 58.632 61.300 0.119 0.000 1.188 37 I CB 0.933 38.956 38.000 0.038 0.000 1.342 37 I HN 0.238 nan 8.210 nan 0.000 0.457 38 P HA 0.072 nan 4.420 nan 0.000 0.266 38 P C 0.827 177.975 177.300 -0.253 0.000 1.195 38 P CA 0.206 63.029 63.100 -0.462 0.000 0.768 38 P CB 0.864 32.334 31.700 -0.382 0.000 0.838 39 T N 0.765 115.162 114.554 -0.263 0.000 3.043 39 T HA 0.242 4.592 4.350 -0.000 0.000 0.263 39 T C 0.756 175.389 174.700 -0.111 0.000 1.094 39 T CA 1.149 63.168 62.100 -0.135 0.000 1.127 39 T CB -0.251 68.558 68.868 -0.097 0.000 0.905 39 T HN 0.621 nan 8.240 nan 0.000 0.490 40 G N 0.786 109.503 108.800 -0.138 0.000 2.706 40 G HA2 0.592 4.552 3.960 -0.000 0.000 0.307 40 G HA3 0.592 4.552 3.960 -0.000 0.000 0.307 40 G C -3.056 171.775 174.900 -0.116 0.000 1.307 40 G CA -0.910 44.135 45.100 -0.093 0.000 0.790 40 G HN 0.000 nan 8.290 nan 0.000 0.503 41 P HA 0.453 nan 4.420 nan 0.000 0.277 41 P C -1.255 176.005 177.300 -0.067 0.000 1.240 41 P CA -0.146 62.849 63.100 -0.175 0.000 0.798 41 P CB 0.168 31.794 31.700 -0.123 0.000 0.979 42 Y N -1.473 118.795 120.300 -0.053 0.000 3.091 42 Y HA -0.162 4.388 4.550 0.000 0.000 0.189 42 Y C -1.506 174.359 175.900 -0.058 0.000 1.520 42 Y CA -0.477 57.599 58.100 -0.040 0.000 1.121 42 Y CB -2.765 35.680 38.460 -0.025 0.000 1.411 42 Y HN 0.392 nan 8.280 nan 0.000 0.459 43 P HA 0.298 nan 4.420 nan 0.000 0.274 43 P C 0.532 177.869 177.300 0.063 0.000 1.246 43 P CA -0.152 62.876 63.100 -0.119 0.000 0.795 43 P CB 0.724 32.158 31.700 -0.443 0.000 1.006 44 C N -1.827 117.557 119.300 0.141 0.000 2.700 44 C HA 0.573 5.033 4.460 -0.000 0.000 0.397 44 C C 1.672 176.786 174.990 0.206 0.000 1.301 44 C CA 0.446 59.571 59.018 0.178 0.000 2.219 44 C CB -0.968 26.882 27.740 0.183 0.000 2.699 44 C HN 0.995 nan 8.230 nan 0.000 0.669 45 G N 1.310 110.189 108.800 0.132 0.000 2.180 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.263 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.263 45 G C -0.144 174.813 174.900 0.095 0.000 0.989 45 G CA 0.616 45.775 45.100 0.098 0.000 0.692 45 G HN 0.867 nan 8.290 nan 0.000 0.526 46 K N 0.528 120.993 120.400 0.108 0.000 2.274 46 K HA 0.388 4.708 4.320 -0.000 0.000 0.262 46 K C 0.509 177.153 176.600 0.074 0.000 0.961 46 K CA -0.530 55.808 56.287 0.084 0.000 0.833 46 K CB 1.409 33.957 32.500 0.080 0.000 1.102 46 K HN 0.474 nan 8.250 nan 0.000 0.436 47 Q N 1.150 120.983 119.800 0.055 0.000 2.311 47 Q HA 0.057 4.397 4.340 -0.000 0.000 0.272 47 Q C -0.090 175.946 176.000 0.059 0.000 1.012 47 Q CA 0.195 56.031 55.803 0.055 0.000 0.891 47 Q CB 0.359 29.119 28.738 0.038 0.000 1.201 47 Q HN 0.504 nan 8.270 nan 0.000 0.391 48 T N 0.541 115.150 114.554 0.091 0.000 2.784 48 T HA 0.127 4.477 4.350 -0.000 0.000 0.291 48 T C 0.897 175.637 174.700 0.066 0.000 0.942 48 T CA -0.209 61.961 62.100 0.118 0.000 1.161 48 T CB 0.279 69.284 68.868 0.228 0.000 0.885 48 T HN 0.530 nan 8.240 nan 0.000 0.534 49 L N 1.712 122.947 121.223 0.020 0.000 2.509 49 L HA 0.257 4.597 4.340 -0.000 0.000 0.222 49 L C 1.261 178.138 176.870 0.011 0.000 1.123 49 L CA 0.386 55.229 54.840 0.005 0.000 0.856 49 L CB -0.279 41.768 42.059 -0.021 0.000 0.985 49 L HN 0.925 nan 8.230 nan 0.000 0.456 50 E N 0.000 120.216 120.200 0.027 0.000 2.725 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 50 E CA 0.000 56.430 56.400 0.050 0.000 0.976 50 E CB 0.000 29.704 29.700 0.006 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440