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 1ncq_1_D DATA FIRST_RESID 29 DATA SEQUENCE INYYKDAAST SSAGQSLSMD PSKFTEPVKD LMLKGAPALN 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 29 I HA 0.000 nan 4.170 nan 0.000 0.288 29 I C 0.000 175.785 176.117 -0.553 0.000 1.063 29 I CA 0.000 61.122 61.300 -0.297 0.000 1.566 29 I CB 0.000 37.837 38.000 -0.272 0.000 1.214 30 N N 4.993 123.450 118.700 -0.405 0.000 2.426 30 N HA 0.349 5.089 4.740 -0.000 0.000 0.275 30 N C -0.326 174.945 175.510 -0.398 0.000 1.019 30 N CA -0.566 52.256 53.050 -0.380 0.000 0.941 30 N CB 1.107 39.511 38.487 -0.138 0.000 1.123 30 N HN 0.498 nan 8.380 nan 0.000 0.486 31 Y N 0.738 120.950 120.300 -0.148 0.000 2.517 31 Y HA 0.116 4.666 4.550 -0.000 0.000 0.281 31 Y C -0.196 175.398 175.900 -0.509 0.000 1.125 31 Y CA 0.126 57.999 58.100 -0.379 0.000 1.283 31 Y CB -0.063 38.038 38.460 -0.598 0.000 1.042 31 Y HN 0.495 nan 8.280 nan 0.000 0.547 32 Y N -0.120 120.250 120.300 0.116 0.000 2.487 32 Y HA 0.310 4.860 4.550 -0.000 0.000 0.337 32 Y C 1.408 177.329 175.900 0.034 0.000 1.076 32 Y CA -1.875 56.270 58.100 0.074 0.000 1.115 32 Y CB 1.300 39.802 38.460 0.071 0.000 1.235 32 Y HN -0.305 nan 8.280 nan 0.000 0.468 33 K N 0.495 121.016 120.400 0.201 0.000 2.097 33 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 33 K C -0.540 176.113 176.600 0.087 0.000 1.050 33 K CA 1.120 57.472 56.287 0.108 0.000 0.938 33 K CB 0.034 32.587 32.500 0.088 0.000 0.718 33 K HN 0.709 nan 8.250 nan 0.000 0.442 34 D N -0.308 120.151 120.400 0.097 0.000 2.264 34 D HA 0.077 4.717 4.640 -0.000 0.000 0.249 34 D C 0.526 176.856 176.300 0.051 0.000 1.070 34 D CA 0.160 54.193 54.000 0.055 0.000 0.912 34 D CB 1.772 42.590 40.800 0.031 0.000 1.193 34 D HN 0.203 nan 8.370 nan 0.000 0.427 35 A N 1.851 124.690 122.820 0.031 0.000 1.930 35 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 35 A C 2.068 179.664 177.584 0.020 0.000 1.175 35 A CA 1.742 53.793 52.037 0.025 0.000 0.627 35 A CB -0.529 18.480 19.000 0.015 0.000 0.815 35 A HN 0.652 nan 8.150 nan 0.000 0.443 36 A N 0.447 123.273 122.820 0.010 0.000 2.024 36 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 36 A C 2.345 179.924 177.584 -0.007 0.000 1.164 36 A CA 2.161 54.197 52.037 -0.001 0.000 0.643 36 A CB -0.823 18.170 19.000 -0.011 0.000 0.806 36 A HN 1.016 nan 8.150 nan 0.000 0.451 37 S N -0.365 115.333 115.700 -0.003 0.000 2.562 37 S HA 0.029 4.499 4.470 -0.000 0.000 0.221 37 S C 1.067 175.703 174.600 0.059 0.000 0.975 37 S CA 0.637 58.826 58.200 -0.017 0.000 0.918 37 S CB -1.217 61.929 63.200 -0.089 0.000 0.772 37 S HN 0.734 nan 8.310 nan 0.000 0.531 38 T N 1.464 116.054 114.554 0.060 0.000 2.813 38 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 38 T C 0.547 175.274 174.700 0.044 0.000 1.036 38 T CA -0.172 61.964 62.100 0.060 0.000 1.044 38 T CB 0.913 69.799 68.868 0.031 0.000 0.993 38 T HN 0.438 nan 8.240 nan 0.000 0.535 39 S N 1.260 116.985 115.700 0.042 0.000 2.640 39 S HA 0.380 4.850 4.470 -0.000 0.000 0.262 39 S C 0.403 175.015 174.600 0.020 0.000 1.232 39 S CA -0.909 57.312 58.200 0.034 0.000 0.988 39 S CB -0.120 63.104 63.200 0.039 0.000 1.034 39 S HN 0.839 nan 8.310 nan 0.000 0.569 40 S N 0.427 116.138 115.700 0.018 0.000 2.554 40 S HA 0.255 4.725 4.470 -0.000 0.000 0.290 40 S C 1.588 176.194 174.600 0.010 0.000 1.309 40 S CA -0.055 58.153 58.200 0.012 0.000 1.047 40 S CB 0.180 63.387 63.200 0.012 0.000 0.828 40 S HN 0.964 nan 8.310 nan 0.000 0.509 41 A N 2.746 125.571 122.820 0.008 0.000 1.972 41 A HA 0.376 4.696 4.320 -0.000 0.000 0.219 41 A C 1.276 178.863 177.584 0.006 0.000 1.169 41 A CA 1.047 53.088 52.037 0.007 0.000 0.635 41 A CB -1.246 17.758 19.000 0.007 0.000 0.810 41 A HN 1.953 nan 8.150 nan 0.000 0.446 42 G N -1.438 107.366 108.800 0.007 0.000 2.719 42 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 42 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 42 G C -0.359 174.545 174.900 0.007 0.000 1.201 42 G CA -0.093 45.011 45.100 0.006 0.000 0.768 42 G HN 0.838 nan 8.290 nan 0.000 0.629 43 Q N 0.947 120.751 119.800 0.007 0.000 2.478 43 Q HA 0.185 4.525 4.340 -0.000 0.000 0.323 43 Q C 1.899 177.905 176.000 0.009 0.000 1.087 43 Q CA 1.018 56.826 55.803 0.008 0.000 1.056 43 Q CB 0.269 29.012 28.738 0.008 0.000 1.018 43 Q HN 1.268 nan 8.270 nan 0.000 0.387 44 S N 4.368 120.075 115.700 0.011 0.000 2.380 44 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 44 S C 1.079 175.687 174.600 0.012 0.000 1.043 44 S CA 1.488 59.696 58.200 0.013 0.000 1.038 44 S CB -0.330 62.881 63.200 0.018 0.000 0.872 44 S HN 0.846 nan 8.310 nan 0.000 0.456 45 L N 0.652 121.882 121.223 0.013 0.000 3.660 45 L HA -0.214 4.126 4.340 -0.000 0.000 0.440 45 L C 0.661 177.538 176.870 0.012 0.000 1.262 45 L CA 0.803 55.650 54.840 0.011 0.000 0.837 45 L CB -1.523 40.541 42.059 0.008 0.000 1.689 45 L HN 0.343 nan 8.230 nan 0.000 0.890 46 S N -0.569 115.141 115.700 0.016 0.000 3.036 46 S HA 0.444 4.914 4.470 -0.000 0.000 0.194 46 S C 0.479 175.091 174.600 0.019 0.000 0.797 46 S CA 0.336 58.545 58.200 0.015 0.000 0.822 46 S CB 0.283 63.494 63.200 0.017 0.000 0.810 46 S HN 0.441 nan 8.310 nan 0.000 0.629 47 M N 2.248 121.867 119.600 0.030 0.000 3.958 47 M HA -0.158 4.322 4.480 -0.000 0.000 0.158 47 M C -1.532 174.789 176.300 0.035 0.000 1.517 47 M CA 0.298 55.622 55.300 0.039 0.000 1.070 47 M CB -1.016 31.602 32.600 0.031 0.000 1.339 47 M HN 0.450 nan 8.290 nan 0.000 0.286 48 D N 5.242 125.668 120.400 0.043 0.000 2.346 48 D HA 0.459 5.098 4.640 -0.000 0.000 0.255 48 D C -1.275 175.049 176.300 0.041 0.000 1.276 48 D CA -1.166 52.846 54.000 0.021 0.000 0.941 48 D CB 1.220 42.012 40.800 -0.015 0.000 1.199 48 D HN 0.233 nan 8.370 nan 0.000 0.537 49 P HA -0.122 nan 4.420 nan 0.000 0.223 49 P C 1.267 178.619 177.300 0.088 0.000 1.151 49 P CA 0.522 63.718 63.100 0.160 0.000 0.787 49 P CB 0.198 31.973 31.700 0.125 0.000 0.788 50 S N 2.220 117.921 115.700 0.003 0.000 2.402 50 S HA -0.226 4.244 4.470 -0.000 0.000 0.233 50 S C 1.940 176.473 174.600 -0.112 0.000 1.030 50 S CA 1.567 59.747 58.200 -0.033 0.000 1.003 50 S CB -1.177 62.002 63.200 -0.036 0.000 0.813 50 S HN 0.452 nan 8.310 nan 0.000 0.477 51 K N 0.214 120.450 120.400 -0.273 0.000 2.442 51 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 51 K C 1.156 177.455 176.600 -0.502 0.000 1.042 51 K CA 1.182 57.205 56.287 -0.440 0.000 0.958 51 K CB -0.438 31.691 32.500 -0.618 0.000 0.766 51 K HN 0.558 nan 8.250 nan 0.000 0.474 52 F N 0.955 120.905 119.950 -0.000 0.000 2.592 52 F HA 0.063 4.590 4.527 -0.000 0.000 0.280 52 F C 2.528 178.328 175.800 -0.000 0.000 1.083 52 F CA 0.358 58.358 58.000 -0.000 0.000 1.365 52 F CB 0.145 39.145 39.000 -0.000 0.000 1.100 52 F HN 0.090 nan 8.300 nan 0.000 0.633 53 T N -2.072 112.583 114.554 0.168 0.000 2.978 53 T HA 0.043 4.393 4.350 -0.000 0.000 0.262 53 T C 0.747 175.476 174.700 0.049 0.000 1.063 53 T CA 0.792 62.951 62.100 0.098 0.000 1.140 53 T CB -0.201 68.715 68.868 0.080 0.000 0.886 53 T HN 0.212 nan 8.240 nan 0.000 0.470 54 E N 2.096 122.310 120.200 0.022 0.000 4.052 54 E HA 0.204 4.554 4.350 -0.000 0.000 0.219 54 E C -2.498 174.095 176.600 -0.013 0.000 1.166 54 E CA -1.435 54.968 56.400 0.005 0.000 1.338 54 E CB 1.227 30.926 29.700 -0.001 0.000 1.212 54 E HN 0.407 nan 8.360 nan 0.000 0.432 55 P HA 0.017 nan 4.420 nan 0.000 0.226 55 P C 0.091 177.384 177.300 -0.011 0.000 1.758 55 P CA 0.073 63.159 63.100 -0.023 0.000 0.896 55 P CB -0.249 31.444 31.700 -0.013 0.000 1.784 56 V N -2.427 117.481 119.914 -0.010 0.000 2.716 56 V HA 0.355 4.475 4.120 -0.000 0.000 0.304 56 V C 1.733 177.822 176.094 -0.010 0.000 1.053 56 V CA -0.777 61.520 62.300 -0.006 0.000 0.984 56 V CB 2.069 33.891 31.823 -0.002 0.000 1.021 56 V HN -0.078 nan 8.190 nan 0.000 0.467 57 K N 0.792 121.188 120.400 -0.007 0.000 2.025 57 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 57 K C 0.280 176.875 176.600 -0.008 0.000 1.049 57 K CA 1.423 57.706 56.287 -0.008 0.000 0.933 57 K CB 0.110 32.607 32.500 -0.006 0.000 0.714 57 K HN 0.907 nan 8.250 nan 0.000 0.438 58 D N 1.848 122.244 120.400 -0.006 0.000 2.317 58 D HA 0.070 4.710 4.640 -0.000 0.000 0.234 58 D C -0.494 175.803 176.300 -0.005 0.000 1.112 58 D CA -0.422 53.575 54.000 -0.005 0.000 0.840 58 D CB 1.421 42.219 40.800 -0.003 0.000 1.078 58 D HN 0.082 nan 8.370 nan 0.000 0.486 59 L N 2.374 123.594 121.223 -0.006 0.000 2.615 59 L HA -0.042 4.298 4.340 -0.000 0.000 0.284 59 L C -0.331 176.536 176.870 -0.004 0.000 1.237 59 L CA 0.802 55.639 54.840 -0.006 0.000 0.905 59 L CB -0.004 42.051 42.059 -0.007 0.000 1.149 59 L HN 0.314 nan 8.230 nan 0.000 0.499 60 M N 6.224 125.822 119.600 -0.002 0.000 2.114 60 M HA 0.291 4.771 4.480 -0.000 0.000 0.332 60 M C -1.073 175.227 176.300 -0.000 0.000 1.014 60 M CA -0.880 54.419 55.300 -0.001 0.000 0.956 60 M CB 1.490 34.091 32.600 0.001 0.000 1.551 60 M HN 0.353 nan 8.290 nan 0.000 0.427 61 L N 4.152 125.375 121.223 -0.000 0.000 2.305 61 L HA 0.302 4.642 4.340 -0.000 0.000 0.281 61 L C 0.497 177.368 176.870 0.001 0.000 1.085 61 L CA 0.162 55.002 54.840 0.000 0.000 0.813 61 L CB 0.727 42.786 42.059 -0.000 0.000 1.157 61 L HN 0.553 nan 8.230 nan 0.000 0.436 62 K N 2.476 122.877 120.400 0.002 0.000 2.472 62 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 62 K C 0.973 177.574 176.600 0.002 0.000 1.028 62 K CA 1.076 57.364 56.287 0.003 0.000 1.045 62 K CB 0.118 32.620 32.500 0.003 0.000 0.902 62 K HN 0.840 nan 8.250 nan 0.000 0.478 63 G N 2.246 111.047 108.800 0.002 0.000 2.279 63 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.223 63 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.223 63 G C 0.017 174.918 174.900 0.002 0.000 1.015 63 G CA 0.022 45.124 45.100 0.002 0.000 0.621 63 G HN 0.916 nan 8.290 nan 0.000 0.506 64 A N 2.033 124.853 122.820 0.001 0.000 2.340 64 A HA 0.704 5.024 4.320 -0.000 0.000 0.268 64 A C -1.378 176.206 177.584 0.001 0.000 1.100 64 A CA -0.593 51.445 52.037 0.001 0.000 0.803 64 A CB 0.160 19.160 19.000 0.001 0.000 1.043 64 A HN 0.399 nan 8.150 nan 0.000 0.488 65 P HA 0.069 nan 4.420 nan 0.000 0.260 65 P C 0.787 178.088 177.300 0.002 0.000 1.185 65 P CA 0.704 63.805 63.100 0.002 0.000 0.763 65 P CB 0.815 32.516 31.700 0.001 0.000 0.776 66 A N 5.062 127.883 122.820 0.002 0.000 1.917 66 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 66 A C 1.237 178.823 177.584 0.002 0.000 1.182 66 A CA 1.186 53.225 52.037 0.003 0.000 0.633 66 A CB -0.613 18.389 19.000 0.003 0.000 0.819 66 A HN 0.596 nan 8.150 nan 0.000 0.448 67 L N 1.304 122.528 121.223 0.002 0.000 2.318 67 L HA 0.290 4.630 4.340 -0.000 0.000 0.277 67 L C -0.751 176.120 176.870 0.001 0.000 1.008 67 L CA -0.957 53.884 54.840 0.002 0.000 0.846 67 L CB 1.223 43.283 42.059 0.002 0.000 1.220 67 L HN 0.420 nan 8.230 nan 0.000 0.423 68 N N 0.000 118.701 118.700 0.001 0.000 1.763 68 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 68 N CA 0.000 53.050 53.050 0.001 0.000 0.885 68 N CB 0.000 38.487 38.487 0.000 0.000 1.341 68 N HN 0.000 nan 8.380 nan 0.000 0.667