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 3kno_1_6 DATA FIRST_RESID 8 DATA SEQUENCE KLLLECTECK RRNYATEKNK RNTPNKLELR KYCPWCRKHT VHREVK 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.597 176.600 -0.005 0.000 0.988 8 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 8 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 9 L N 4.338 125.558 121.223 -0.004 0.000 1.892 9 L HA -0.083 4.257 4.340 -0.000 0.000 0.667 9 L C -0.773 176.095 176.870 -0.002 0.000 1.298 9 L CA -0.571 54.268 54.840 -0.002 0.000 1.348 9 L CB -0.030 42.029 42.059 -0.000 0.000 2.209 9 L HN 0.664 nan 8.230 nan 0.000 0.930 10 L N 3.073 124.294 121.223 -0.004 0.000 2.706 10 L HA 0.127 4.467 4.340 -0.000 0.000 0.282 10 L C 0.162 177.034 176.870 0.002 0.000 1.219 10 L CA 1.194 56.032 54.840 -0.004 0.000 0.935 10 L CB 0.023 42.078 42.059 -0.006 0.000 1.204 10 L HN 0.405 nan 8.230 nan 0.000 0.491 11 L N 4.967 126.194 121.223 0.006 0.000 2.676 11 L HA 0.377 4.717 4.340 -0.000 0.000 0.262 11 L C -0.482 176.407 176.870 0.032 0.000 0.932 11 L CA -0.428 54.424 54.840 0.020 0.000 0.932 11 L CB 2.138 44.209 42.059 0.019 0.000 1.355 11 L HN 0.782 nan 8.230 nan 0.000 0.421 12 E N 3.910 124.149 120.200 0.064 0.000 2.250 12 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 12 E C -0.839 175.853 176.600 0.153 0.000 1.018 12 E CA -0.399 56.068 56.400 0.111 0.000 0.873 12 E CB 1.990 31.793 29.700 0.171 0.000 1.134 12 E HN 0.684 nan 8.360 nan 0.000 0.403 13 C N 0.970 120.372 119.300 0.170 0.000 2.364 13 C HA 0.586 5.046 4.460 -0.000 0.000 0.356 13 C C 0.599 175.708 174.990 0.199 0.000 1.201 13 C CA -0.724 58.410 59.018 0.193 0.000 2.227 13 C CB 0.677 28.544 27.740 0.212 0.000 2.387 13 C HN 0.766 nan 8.230 nan 0.000 0.546 14 T N 0.850 115.459 114.554 0.092 0.000 2.821 14 T HA 0.177 4.527 4.350 -0.000 0.000 0.307 14 T C 0.275 174.802 174.700 -0.289 0.000 1.034 14 T CA -0.195 61.849 62.100 -0.094 0.000 0.953 14 T CB 0.116 68.959 68.868 -0.041 0.000 0.968 14 T HN 0.872 nan 8.240 nan 0.000 0.462 15 E N 4.327 124.205 120.200 -0.536 0.000 3.751 15 E HA -0.147 4.203 4.350 -0.000 0.000 0.256 15 E C 0.457 176.799 176.600 -0.429 0.000 1.062 15 E CA -0.236 55.661 56.400 -0.839 0.000 1.049 15 E CB -1.342 28.096 29.700 -0.437 0.000 0.990 15 E HN 0.859 nan 8.360 nan 0.000 0.416 16 C N 4.551 123.653 119.300 -0.330 0.000 0.637 16 C HA -0.200 4.260 4.460 -0.000 0.000 0.544 16 C C 1.000 175.930 174.990 -0.101 0.000 1.196 16 C CA 1.489 60.426 59.018 -0.136 0.000 2.024 16 C CB -0.857 26.847 27.740 -0.060 0.000 3.556 16 C HN 0.967 nan 8.230 nan 0.000 0.560 17 K N 2.983 123.337 120.400 -0.077 0.000 3.112 17 K HA -0.098 4.222 4.320 -0.000 0.000 0.219 17 K C 0.530 177.094 176.600 -0.060 0.000 1.302 17 K CA 1.359 57.614 56.287 -0.054 0.000 0.804 17 K CB -1.302 31.169 32.500 -0.048 0.000 2.058 17 K HN 1.054 nan 8.250 nan 0.000 0.584 18 R N -1.829 118.623 120.500 -0.080 0.000 4.026 18 R HA 0.165 4.505 4.340 -0.000 0.000 0.098 18 R C 0.743 176.978 176.300 -0.109 0.000 0.670 18 R CA -0.321 55.733 56.100 -0.075 0.000 0.395 18 R CB -0.014 30.242 30.300 -0.074 0.000 1.385 18 R HN -0.011 nan 8.270 nan 0.000 0.327 19 R N 2.546 122.945 120.500 -0.169 0.000 1.511 19 R HA 0.241 4.581 4.340 -0.000 0.000 0.111 19 R C 0.279 176.093 176.300 -0.810 0.000 1.705 19 R CA 0.657 56.554 56.100 -0.339 0.000 1.912 19 R CB -1.495 28.703 30.300 -0.171 0.000 1.115 19 R HN 0.756 nan 8.270 nan 0.000 0.582 20 N N -0.943 117.227 118.700 -0.884 0.000 4.967 20 N HA -0.288 4.452 4.740 -0.000 0.000 0.351 20 N C -1.632 173.175 175.510 -1.171 0.000 1.090 20 N CA 1.236 53.830 53.050 -0.761 0.000 2.869 20 N CB -0.099 38.243 38.487 -0.241 0.000 0.457 20 N HN 0.449 nan 8.380 nan 0.000 0.834 21 Y N -0.909 119.506 120.300 0.191 0.000 2.436 21 Y HA 0.555 5.105 4.550 -0.000 0.000 0.327 21 Y C 0.464 176.527 175.900 0.272 0.000 1.138 21 Y CA -0.216 58.001 58.100 0.196 0.000 1.042 21 Y CB 1.293 39.821 38.460 0.112 0.000 1.302 21 Y HN 0.627 nan 8.280 nan 0.000 0.439 22 A N 1.307 124.334 122.820 0.344 0.000 1.924 22 A HA 0.367 4.687 4.320 -0.000 0.000 0.211 22 A C 0.761 178.351 177.584 0.010 0.000 1.198 22 A CA 1.117 53.194 52.037 0.067 0.000 0.657 22 A CB -0.428 18.327 19.000 -0.407 0.000 0.852 22 A HN 1.577 nan 8.150 nan 0.000 0.454 23 T N -1.601 112.985 114.554 0.054 0.000 1.117 23 T HA -0.030 4.320 4.350 -0.000 0.000 0.715 23 T C -0.811 173.871 174.700 -0.029 0.000 0.976 23 T CA 0.695 62.811 62.100 0.027 0.000 3.779 23 T CB -1.512 67.372 68.868 0.027 0.000 2.152 23 T HN 0.565 nan 8.240 nan 0.000 0.403 24 E N 2.238 122.427 120.200 -0.019 0.000 2.415 24 E HA 0.709 5.059 4.350 -0.000 0.000 0.255 24 E C -0.537 176.050 176.600 -0.023 0.000 0.936 24 E CA -0.992 55.385 56.400 -0.038 0.000 0.876 24 E CB 1.556 31.222 29.700 -0.058 0.000 1.696 24 E HN 0.810 nan 8.360 nan 0.000 0.435 25 K N 0.606 120.990 120.400 -0.028 0.000 2.501 25 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 25 K C -0.238 176.351 176.600 -0.018 0.000 0.934 25 K CA -0.486 55.789 56.287 -0.019 0.000 0.797 25 K CB 2.306 34.793 32.500 -0.021 0.000 1.270 25 K HN 0.347 nan 8.250 nan 0.000 0.431 26 N N 0.837 119.531 118.700 -0.011 0.000 3.312 26 N HA 0.442 5.182 4.740 -0.000 0.000 0.361 26 N C -0.730 174.775 175.510 -0.008 0.000 1.476 26 N CA -0.889 52.155 53.050 -0.009 0.000 0.669 26 N CB 0.816 39.301 38.487 -0.004 0.000 1.629 26 N HN 0.221 nan 8.380 nan 0.000 0.612 27 K N 0.808 121.204 120.400 -0.005 0.000 3.413 27 K HA 0.212 4.532 4.320 -0.000 0.000 0.170 27 K C 0.187 176.785 176.600 -0.003 0.000 1.005 27 K CA -0.084 56.200 56.287 -0.005 0.000 0.925 27 K CB 0.301 32.797 32.500 -0.006 0.000 0.686 27 K HN 0.536 nan 8.250 nan 0.000 0.432 28 R N 0.708 121.207 120.500 -0.001 0.000 2.547 28 R HA -0.371 3.969 4.340 -0.000 0.000 0.238 28 R C 1.278 177.578 176.300 -0.000 0.000 0.765 28 R CA 2.722 58.822 56.100 0.000 0.000 0.190 28 R CB -0.914 29.386 30.300 0.000 0.000 0.584 28 R HN 0.354 nan 8.270 nan 0.000 0.225 29 N N 0.420 119.119 118.700 -0.001 0.000 2.053 29 N HA -0.092 4.648 4.740 -0.000 0.000 0.187 29 N C 0.611 176.120 175.510 -0.002 0.000 1.089 29 N CA 1.523 54.572 53.050 -0.001 0.000 0.888 29 N CB -1.371 37.115 38.487 -0.001 0.000 1.047 29 N HN 0.600 nan 8.380 nan 0.000 0.434 30 T N 0.389 114.941 114.554 -0.002 0.000 2.897 30 T HA -0.020 4.330 4.350 -0.000 0.000 0.304 30 T C -2.511 172.187 174.700 -0.003 0.000 1.051 30 T CA -0.882 61.216 62.100 -0.003 0.000 1.132 30 T CB -0.617 68.249 68.868 -0.004 0.000 1.066 30 T HN 0.148 nan 8.240 nan 0.000 0.518 31 P HA -0.141 nan 4.420 nan 0.000 0.169 31 P C -0.119 177.179 177.300 -0.004 0.000 0.878 31 P CA 1.307 64.405 63.100 -0.004 0.000 0.999 31 P CB -0.581 31.115 31.700 -0.005 0.000 1.234 32 N N 1.839 120.538 118.700 -0.002 0.000 4.397 32 N HA 0.286 5.026 4.740 -0.000 0.000 0.215 32 N C -1.644 173.867 175.510 0.002 0.000 1.272 32 N CA -0.646 52.403 53.050 -0.001 0.000 0.813 32 N CB 0.823 39.309 38.487 -0.001 0.000 1.493 32 N HN -0.020 nan 8.380 nan 0.000 0.466 33 K N 1.810 122.212 120.400 0.004 0.000 2.149 33 K HA 0.109 4.429 4.320 -0.000 0.000 0.252 33 K C -1.529 175.076 176.600 0.008 0.000 1.179 33 K CA 0.037 56.327 56.287 0.006 0.000 0.482 33 K CB -1.671 30.832 32.500 0.004 0.000 2.551 33 K HN 0.767 nan 8.250 nan 0.000 0.561 34 L N 0.008 121.238 121.223 0.011 0.000 1.986 34 L HA -0.089 4.251 4.340 -0.000 0.000 0.683 34 L C -0.220 176.660 176.870 0.016 0.000 1.327 34 L CA -0.021 54.828 54.840 0.015 0.000 1.361 34 L CB -0.198 41.869 42.059 0.013 0.000 2.217 34 L HN 0.297 nan 8.230 nan 0.000 0.927 35 E N 2.931 123.142 120.200 0.018 0.000 2.324 35 E HA 0.566 4.916 4.350 -0.000 0.000 0.271 35 E C -0.470 176.149 176.600 0.032 0.000 1.028 35 E CA -0.029 56.381 56.400 0.018 0.000 0.890 35 E CB 0.667 30.375 29.700 0.013 0.000 1.004 35 E HN 0.356 nan 8.360 nan 0.000 0.431 36 L N 2.125 123.366 121.223 0.029 0.000 2.617 36 L HA 0.675 5.015 4.340 -0.000 0.000 0.259 36 L C -0.884 176.007 176.870 0.036 0.000 0.995 36 L CA -1.035 53.835 54.840 0.049 0.000 0.899 36 L CB 1.289 43.376 42.059 0.047 0.000 1.181 36 L HN 0.201 nan 8.230 nan 0.000 0.437 37 R N 1.762 122.281 120.500 0.031 0.000 2.854 37 R HA 0.601 4.941 4.340 -0.000 0.000 0.271 37 R C -0.677 175.605 176.300 -0.029 0.000 0.996 37 R CA -0.769 55.324 56.100 -0.011 0.000 0.961 37 R CB 1.960 32.229 30.300 -0.051 0.000 1.182 37 R HN 0.519 nan 8.270 nan 0.000 0.479 38 K N 1.330 121.709 120.400 -0.036 0.000 2.237 38 K HA 0.253 4.573 4.320 -0.000 0.000 0.270 38 K C -1.147 175.423 176.600 -0.050 0.000 1.015 38 K CA 0.040 56.298 56.287 -0.049 0.000 0.949 38 K CB 0.710 33.162 32.500 -0.080 0.000 0.976 38 K HN 0.539 nan 8.250 nan 0.000 0.472 39 Y N 1.547 121.677 120.300 -0.283 0.000 2.273 39 Y HA 0.047 4.597 4.550 0.000 0.000 0.316 39 Y C -0.874 175.024 175.900 -0.004 0.000 1.294 39 Y CA -1.246 56.708 58.100 -0.243 0.000 1.198 39 Y CB -0.068 38.096 38.460 -0.494 0.000 1.299 39 Y HN 0.788 nan 8.280 nan 0.000 0.413 40 C N 9.486 128.668 119.300 -0.196 0.000 2.611 40 C HA 0.551 5.011 4.460 -0.000 0.000 0.416 40 C C -2.355 172.349 174.990 -0.476 0.000 1.366 40 C CA -0.259 58.586 59.018 -0.289 0.000 1.761 40 C CB -0.292 27.244 27.740 -0.340 0.000 2.619 40 C HN 0.638 nan 8.230 nan 0.000 0.606 41 P HA 0.185 nan 4.420 nan 0.000 0.308 41 P C 0.007 177.353 177.300 0.076 0.000 1.416 41 P CA -0.775 62.274 63.100 -0.085 0.000 1.059 41 P CB 0.873 32.569 31.700 -0.006 0.000 1.289 42 W N 2.229 123.458 121.300 -0.119 0.000 2.560 42 W HA -0.055 4.605 4.660 -0.000 0.000 0.252 42 W C -0.278 176.197 176.519 -0.073 0.000 1.242 42 W CA -0.054 57.242 57.345 -0.082 0.000 1.242 42 W CB 0.302 29.735 29.460 -0.044 0.000 1.136 42 W HN 0.178 nan 8.180 nan 0.000 0.625 43 C N 2.245 121.626 119.300 0.136 0.000 2.627 43 C HA 0.391 4.851 4.460 -0.000 0.000 0.369 43 C C 0.493 175.482 174.990 -0.001 0.000 1.246 43 C CA -0.545 58.485 59.018 0.020 0.000 1.663 43 C CB -0.651 27.083 27.740 -0.010 0.000 1.778 43 C HN 0.333 nan 8.230 nan 0.000 0.516 44 R N 0.471 120.974 120.500 0.004 0.000 2.977 44 R HA -0.099 4.241 4.340 -0.000 0.000 0.492 44 R C -0.448 175.848 176.300 -0.006 0.000 0.642 44 R CA 0.597 56.694 56.100 -0.006 0.000 1.341 44 R CB -1.243 29.050 30.300 -0.011 0.000 2.048 44 R HN 0.671 nan 8.270 nan 0.000 0.403 45 K N 0.844 121.227 120.400 -0.027 0.000 3.998 45 K HA -0.105 4.215 4.320 -0.000 0.000 0.883 45 K C -0.349 176.249 176.600 -0.004 0.000 1.208 45 K CA 1.237 57.441 56.287 -0.138 0.000 1.362 45 K CB -2.630 29.790 32.500 -0.135 0.000 2.730 45 K HN 0.751 nan 8.250 nan 0.000 0.258 46 H N -0.548 118.536 119.070 0.024 0.000 2.313 46 H HA -0.214 4.342 4.556 -0.000 0.000 0.262 46 H C -0.334 175.065 175.328 0.120 0.000 0.700 46 H CA 0.992 57.088 56.048 0.080 0.000 1.098 46 H CB -0.577 29.199 29.762 0.023 0.000 1.321 46 H HN 0.652 nan 8.280 nan 0.000 0.362 47 T N 2.440 117.219 114.554 0.374 0.000 2.664 47 T HA 0.368 4.718 4.350 -0.000 0.000 0.232 47 T C 1.795 176.691 174.700 0.326 0.000 0.958 47 T CA -0.231 62.003 62.100 0.224 0.000 1.095 47 T CB 0.474 69.383 68.868 0.067 0.000 1.938 47 T HN 0.408 nan 8.240 nan 0.000 0.536 48 V N -0.642 119.432 119.914 0.266 0.000 2.436 48 V HA 0.212 4.332 4.120 -0.000 0.000 0.240 48 V C 0.194 176.558 176.094 0.450 0.000 1.040 48 V CA 0.778 63.240 62.300 0.269 0.000 1.052 48 V CB -1.329 30.561 31.823 0.111 0.000 0.707 48 V HN 0.934 nan 8.190 nan 0.000 0.469 49 H N -0.751 118.350 119.070 0.051 0.000 4.861 49 H HA -0.034 4.522 4.556 -0.000 0.000 0.261 49 H C 0.617 175.970 175.328 0.042 0.000 0.539 49 H CA 0.603 56.687 56.048 0.060 0.000 0.738 49 H CB -0.481 29.348 29.762 0.111 0.000 0.876 49 H HN 0.215 nan 8.280 nan 0.000 0.310 50 R N 0.581 121.173 120.500 0.152 0.000 2.969 50 R HA 0.453 4.793 4.340 -0.000 0.000 0.094 50 R C -0.209 176.141 176.300 0.083 0.000 0.687 50 R CA 0.100 56.256 56.100 0.093 0.000 0.508 50 R CB 0.460 30.795 30.300 0.058 0.000 0.445 50 R HN 0.730 nan 8.270 nan 0.000 0.332 51 E N -0.313 119.930 120.200 0.072 0.000 2.233 51 E HA 0.610 4.960 4.350 -0.000 0.000 0.223 51 E C -1.442 175.204 176.600 0.077 0.000 1.048 51 E CA -0.926 55.516 56.400 0.069 0.000 0.883 51 E CB 2.483 32.211 29.700 0.047 0.000 1.925 51 E HN -0.000 nan 8.360 nan 0.000 0.460 52 V N -0.063 119.888 119.914 0.062 0.000 2.699 52 V HA 0.474 4.594 4.120 -0.000 0.000 0.236 52 V C -1.109 175.008 176.094 0.038 0.000 1.914 52 V CA 0.054 62.387 62.300 0.056 0.000 0.746 52 V CB 0.658 32.530 31.823 0.081 0.000 1.275 52 V HN 0.954 nan 8.190 nan 0.000 0.543 53 K N 0.000 120.416 120.400 0.027 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543