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 3izs_1_p DATA FIRST_RESID 13 DATA SEQUENCE YNCDKSVCRK CYARLPPRAT NCRKRKCGHT NQLRPKKKLK 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 13 Y HA 0.000 nan 4.550 nan 0.000 0.201 13 Y C 0.000 175.901 175.900 0.002 0.000 1.272 13 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 13 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 14 N N 0.380 119.204 118.700 0.206 0.000 2.374 14 N HA 0.090 4.830 4.740 -0.000 0.000 0.272 14 N C -0.474 175.076 175.510 0.067 0.000 1.340 14 N CA 0.433 53.548 53.050 0.109 0.000 0.919 14 N CB -0.626 37.910 38.487 0.080 0.000 1.087 14 N HN 0.559 nan 8.380 nan 0.000 0.454 15 C N 2.056 121.384 119.300 0.047 0.000 1.028 15 C HA -0.095 4.364 4.460 -0.000 0.000 0.505 15 C C 0.749 175.756 174.990 0.028 0.000 1.348 15 C CA -0.117 58.921 59.018 0.033 0.000 1.848 15 C CB -1.773 25.982 27.740 0.026 0.000 3.319 15 C HN 0.411 nan 8.230 nan 0.000 0.566 16 D N 1.917 122.332 120.400 0.024 0.000 2.560 16 D HA 0.332 4.972 4.640 -0.000 0.000 0.277 16 D C 0.101 176.412 176.300 0.018 0.000 1.194 16 D CA -0.578 53.434 54.000 0.019 0.000 1.092 16 D CB 0.601 41.411 40.800 0.017 0.000 1.169 16 D HN 0.508 nan 8.370 nan 0.000 0.607 17 K N 0.314 120.724 120.400 0.017 0.000 2.202 17 K HA 0.274 4.594 4.320 -0.000 0.000 0.264 17 K C -0.000 176.612 176.600 0.021 0.000 1.010 17 K CA -0.243 56.055 56.287 0.018 0.000 0.940 17 K CB 0.974 33.485 32.500 0.018 0.000 0.983 17 K HN 0.357 nan 8.250 nan 0.000 0.475 18 S N -0.053 115.660 115.700 0.021 0.000 2.462 18 S HA 0.439 4.909 4.470 -0.000 0.000 0.294 18 S C -0.277 174.340 174.600 0.028 0.000 1.144 18 S CA -0.911 57.302 58.200 0.022 0.000 1.088 18 S CB 1.176 64.386 63.200 0.017 0.000 1.009 18 S HN 0.235 nan 8.310 nan 0.000 0.484 19 V N 2.384 122.321 119.914 0.038 0.000 2.448 19 V HA 0.328 4.448 4.120 -0.000 0.000 0.295 19 V C 0.166 176.297 176.094 0.063 0.000 1.025 19 V CA -1.039 61.295 62.300 0.058 0.000 0.859 19 V CB 0.965 32.831 31.823 0.070 0.000 0.988 19 V HN 1.124 nan 8.190 nan 0.000 0.431 20 C N 4.958 124.291 119.300 0.055 0.000 2.648 20 C HA 0.188 4.648 4.460 -0.000 0.000 0.419 20 C C 2.091 177.071 174.990 -0.017 0.000 1.352 20 C CA -0.354 58.660 59.018 -0.007 0.000 1.816 20 C CB -0.505 27.196 27.740 -0.065 0.000 2.598 20 C HN 0.953 nan 8.230 nan 0.000 0.598 21 R N 1.735 122.209 120.500 -0.043 0.000 2.092 21 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 21 R C 2.036 178.163 176.300 -0.290 0.000 1.119 21 R CA 1.172 57.249 56.100 -0.040 0.000 0.970 21 R CB -0.039 30.254 30.300 -0.013 0.000 0.864 21 R HN 0.704 nan 8.270 nan 0.000 0.440 22 K N 0.349 120.538 120.400 -0.351 0.000 1.975 22 K HA -0.082 4.237 4.320 -0.000 0.000 0.210 22 K C 1.956 178.023 176.600 -0.888 0.000 1.041 22 K CA 1.589 57.582 56.287 -0.489 0.000 0.942 22 K CB -0.120 32.232 32.500 -0.246 0.000 0.729 22 K HN 0.139 nan 8.250 nan 0.000 0.439 23 C N -0.578 118.398 119.300 -0.540 0.000 2.467 23 C HA 0.086 4.546 4.460 -0.000 0.000 0.279 23 C C 0.019 174.877 174.990 -0.220 0.000 1.347 23 C CA 0.149 58.961 59.018 -0.344 0.000 1.748 23 C CB -0.969 26.695 27.740 -0.126 0.000 1.977 23 C HN 0.748 nan 8.230 nan 0.000 0.501 24 Y N -1.430 118.872 120.300 0.003 0.000 4.545 24 Y HA -0.171 4.379 4.550 -0.000 0.000 0.244 24 Y C 0.442 176.343 175.900 0.003 0.000 1.121 24 Y CA 0.190 58.292 58.100 0.002 0.000 2.110 24 Y CB -2.258 36.203 38.460 0.002 0.000 1.623 24 Y HN 0.346 nan 8.280 nan 0.000 0.711 25 A N 1.030 123.911 122.820 0.101 0.000 2.290 25 A HA 0.763 5.083 4.320 -0.000 0.000 0.310 25 A C 0.394 178.009 177.584 0.051 0.000 1.202 25 A CA -0.766 51.311 52.037 0.065 0.000 0.837 25 A CB 0.643 19.663 19.000 0.033 0.000 1.139 25 A HN 0.312 nan 8.150 nan 0.000 0.509 26 R N 2.252 122.778 120.500 0.044 0.000 2.202 26 R HA 0.497 4.837 4.340 -0.000 0.000 0.334 26 R C -0.883 175.432 176.300 0.025 0.000 1.036 26 R CA -0.047 56.074 56.100 0.035 0.000 0.878 26 R CB 0.582 30.900 30.300 0.030 0.000 1.067 26 R HN 0.683 nan 8.270 nan 0.000 0.457 27 L N 4.541 125.777 121.223 0.022 0.000 2.286 27 L HA 0.586 4.926 4.340 -0.000 0.000 0.265 27 L C -2.056 174.824 176.870 0.017 0.000 1.012 27 L CA -2.615 52.235 54.840 0.018 0.000 0.818 27 L CB 2.011 44.079 42.059 0.015 0.000 1.337 27 L HN 0.385 nan 8.230 nan 0.000 0.438 28 P HA 0.094 nan 4.420 nan 0.000 0.272 28 P C -2.332 174.977 177.300 0.015 0.000 1.230 28 P CA -1.288 61.821 63.100 0.015 0.000 0.788 28 P CB 0.021 31.730 31.700 0.014 0.000 0.949 29 P HA -0.033 nan 4.420 nan 0.000 0.223 29 P C 1.151 178.459 177.300 0.014 0.000 1.151 29 P CA 1.423 64.531 63.100 0.014 0.000 0.787 29 P CB 0.150 31.859 31.700 0.015 0.000 0.788 30 R N 0.034 120.543 120.500 0.014 0.000 2.153 30 R HA 0.221 4.561 4.340 -0.000 0.000 0.218 30 R C 1.264 177.574 176.300 0.016 0.000 1.072 30 R CA 0.303 56.411 56.100 0.014 0.000 0.990 30 R CB -0.526 29.782 30.300 0.013 0.000 0.889 30 R HN 0.100 nan 8.270 nan 0.000 0.452 31 A N 1.278 124.108 122.820 0.017 0.000 2.488 31 A HA 0.053 4.373 4.320 -0.000 0.000 0.249 31 A C 1.342 178.939 177.584 0.022 0.000 1.083 31 A CA 0.198 52.248 52.037 0.021 0.000 0.768 31 A CB 0.366 19.379 19.000 0.022 0.000 1.017 31 A HN 0.411 nan 8.150 nan 0.000 0.496 32 T N 0.519 115.092 114.554 0.032 0.000 2.951 32 T HA 0.010 4.359 4.350 -0.000 0.000 0.268 32 T C 0.666 175.383 174.700 0.027 0.000 1.073 32 T CA 1.073 63.192 62.100 0.033 0.000 1.134 32 T CB -0.272 68.629 68.868 0.054 0.000 0.884 32 T HN 0.614 nan 8.240 nan 0.000 0.479 33 N N -0.953 117.771 118.700 0.040 0.000 2.525 33 N HA 0.405 5.145 4.740 -0.000 0.000 0.270 33 N C -1.678 173.850 175.510 0.029 0.000 1.321 33 N CA -0.626 52.449 53.050 0.042 0.000 0.797 33 N CB 1.753 40.306 38.487 0.109 0.000 1.529 33 N HN 0.117 nan 8.380 nan 0.000 0.491 34 C N 1.950 121.261 119.300 0.019 0.000 2.285 34 C HA 0.595 5.055 4.460 -0.000 0.000 0.335 34 C C 0.181 175.174 174.990 0.005 0.000 1.267 34 C CA -0.484 58.537 59.018 0.005 0.000 1.762 34 C CB -0.915 26.816 27.740 -0.014 0.000 2.365 34 C HN 0.552 nan 8.230 nan 0.000 0.527 35 R N 3.821 124.324 120.500 0.005 0.000 2.584 35 R HA 0.346 4.686 4.340 -0.000 0.000 0.276 35 R C -0.461 175.838 176.300 -0.002 0.000 1.046 35 R CA -0.609 55.489 56.100 -0.002 0.000 0.906 35 R CB 0.758 31.059 30.300 0.001 0.000 1.215 35 R HN 0.715 nan 8.270 nan 0.000 0.449 36 K N 1.428 121.823 120.400 -0.009 0.000 2.128 36 K HA 0.241 4.561 4.320 -0.000 0.000 0.202 36 K C -0.184 176.414 176.600 -0.004 0.000 1.050 36 K CA 0.683 56.968 56.287 -0.004 0.000 0.966 36 K CB 0.474 32.971 32.500 -0.005 0.000 0.759 36 K HN 0.583 nan 8.250 nan 0.000 0.454 37 R N 0.070 120.565 120.500 -0.009 0.000 2.879 37 R HA 0.083 4.423 4.340 -0.000 0.000 0.291 37 R C -1.083 175.211 176.300 -0.009 0.000 1.246 37 R CA -0.220 55.877 56.100 -0.006 0.000 1.083 37 R CB 1.124 31.421 30.300 -0.004 0.000 1.274 37 R HN 0.124 nan 8.270 nan 0.000 0.393 38 K N -0.313 120.084 120.400 -0.006 0.000 3.349 38 K HA -0.278 4.042 4.320 -0.000 0.000 0.310 38 K C 0.792 177.389 176.600 -0.005 0.000 1.267 38 K CA 1.200 57.484 56.287 -0.005 0.000 0.920 38 K CB -1.914 30.582 32.500 -0.005 0.000 1.240 38 K HN 0.646 nan 8.250 nan 0.000 0.453 39 C N 0.454 119.749 119.300 -0.008 0.000 2.446 39 C HA -0.001 4.459 4.460 -0.000 0.000 0.277 39 C C 1.680 176.677 174.990 0.011 0.000 1.275 39 C CA 0.575 59.587 59.018 -0.010 0.000 1.727 39 C CB -1.131 26.594 27.740 -0.025 0.000 2.010 39 C HN 0.801 nan 8.230 nan 0.000 0.486 40 G N 0.331 109.142 108.800 0.018 0.000 2.290 40 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.270 40 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.270 40 G C 0.210 175.155 174.900 0.076 0.000 0.891 40 G CA 1.296 46.414 45.100 0.029 0.000 1.321 40 G HN 1.149 nan 8.290 nan 0.000 0.425 41 H N -0.979 118.082 119.070 -0.014 0.000 2.820 41 H HA -0.289 4.266 4.556 -0.000 0.000 0.295 41 H C 1.908 177.227 175.328 -0.016 0.000 1.187 41 H CA 2.113 58.153 56.048 -0.013 0.000 1.144 41 H CB -1.140 28.616 29.762 -0.009 0.000 1.354 41 H HN 1.105 nan 8.280 nan 0.000 0.395 42 T N -2.863 111.742 114.554 0.086 0.000 3.051 42 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 42 T C 1.275 175.941 174.700 -0.057 0.000 1.127 42 T CA 0.677 62.779 62.100 0.004 0.000 1.107 42 T CB -0.028 68.830 68.868 -0.017 0.000 0.898 42 T HN 0.711 nan 8.240 nan 0.000 0.517 43 N N 0.887 119.547 118.700 -0.067 0.000 2.753 43 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 43 N C -0.539 174.927 175.510 -0.074 0.000 1.097 43 N CA 0.718 53.698 53.050 -0.117 0.000 0.786 43 N CB -1.030 37.301 38.487 -0.260 0.000 1.137 43 N HN 0.671 nan 8.380 nan 0.000 0.566 44 Q N 0.505 120.273 119.800 -0.053 0.000 2.771 44 Q HA 0.450 4.790 4.340 -0.000 0.000 0.239 44 Q C -0.559 175.421 176.000 -0.034 0.000 1.231 44 Q CA 0.174 55.947 55.803 -0.050 0.000 1.056 44 Q CB 0.499 29.198 28.738 -0.066 0.000 1.284 44 Q HN 0.268 nan 8.270 nan 0.000 0.558 45 L N 0.989 122.198 121.223 -0.022 0.000 2.422 45 L HA 0.635 4.975 4.340 -0.000 0.000 0.264 45 L C -0.528 176.343 176.870 0.002 0.000 0.984 45 L CA -0.932 53.904 54.840 -0.005 0.000 0.819 45 L CB 2.124 44.180 42.059 -0.004 0.000 1.330 45 L HN 0.188 nan 8.230 nan 0.000 0.410 46 R N 2.633 123.143 120.500 0.016 0.000 2.561 46 R HA 0.508 4.848 4.340 -0.000 0.000 0.297 46 R C -2.649 173.664 176.300 0.021 0.000 0.969 46 R CA -1.969 54.142 56.100 0.019 0.000 0.879 46 R CB 2.727 33.045 30.300 0.030 0.000 1.178 46 R HN 0.243 nan 8.270 nan 0.000 0.445 47 P HA 0.084 nan 4.420 nan 0.000 0.272 47 P C -0.622 176.692 177.300 0.023 0.000 1.240 47 P CA -0.280 62.832 63.100 0.021 0.000 0.791 47 P CB 0.886 32.598 31.700 0.020 0.000 0.978 48 K N 1.366 121.779 120.400 0.023 0.000 2.448 48 K HA 0.059 4.379 4.320 -0.000 0.000 0.278 48 K C 0.454 177.066 176.600 0.020 0.000 1.009 48 K CA 0.174 56.474 56.287 0.020 0.000 0.995 48 K CB 0.230 32.740 32.500 0.016 0.000 0.917 48 K HN 0.346 nan 8.250 nan 0.000 0.481 49 K N 3.377 123.788 120.400 0.018 0.000 2.349 49 K HA 0.037 4.357 4.320 -0.000 0.000 0.289 49 K C -0.141 176.467 176.600 0.013 0.000 1.064 49 K CA -0.136 56.163 56.287 0.019 0.000 0.947 49 K CB 0.486 32.996 32.500 0.017 0.000 1.007 49 K HN 0.169 nan 8.250 nan 0.000 0.478 50 K N 3.792 124.203 120.400 0.018 0.000 3.358 50 K HA 0.068 4.388 4.320 -0.000 0.000 0.297 50 K C -0.150 176.441 176.600 -0.016 0.000 1.064 50 K CA 0.270 56.562 56.287 0.008 0.000 1.144 50 K CB -0.405 32.109 32.500 0.024 0.000 1.289 50 K HN 0.538 nan 8.250 nan 0.000 0.372 51 L N -2.161 119.053 121.223 -0.016 0.000 3.723 51 L HA -0.136 4.204 4.340 -0.000 0.000 0.048 51 L C -0.672 176.186 176.870 -0.021 0.000 2.015 51 L CA -0.197 54.631 54.840 -0.019 0.000 0.953 51 L CB -0.759 41.286 42.059 -0.022 0.000 2.144 51 L HN 0.293 nan 8.230 nan 0.000 0.635 52 K N 0.000 120.383 120.400 -0.028 0.000 2.780 52 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 52 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 52 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 52 K HN 0.000 nan 8.250 nan 0.000 0.543