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 2kj7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KcNTATcATQ RLANFLVRSS NNLGPVLPPT NVGSNTY 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 4.328 4.320 0.013 0.000 0.191 1 K C 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 c N -0.586 118.019 118.600 0.008 0.000 2.568 2 c HA 0.085 4.659 4.570 0.006 0.000 0.284 2 c C 0.442 174.535 174.090 0.005 0.000 1.338 2 c CA 1.283 57.616 56.329 0.006 0.000 1.724 2 c CB 0.306 42.820 42.510 0.006 0.000 2.131 2 c HN 0.786 9.021 8.230 0.009 0.000 0.513 3 N N -2.077 116.626 118.700 0.005 0.000 2.441 3 N HA 0.091 4.833 4.740 0.004 0.000 0.257 3 N C -0.399 175.114 175.510 0.004 0.000 1.058 3 N CA 0.395 53.447 53.050 0.004 0.000 0.853 3 N CB 1.611 40.100 38.487 0.003 0.000 1.694 3 N HN -0.120 8.264 8.380 0.005 0.000 0.542 4 T N -1.403 113.154 114.554 0.004 0.000 2.735 4 T HA 0.279 4.631 4.350 0.004 0.000 0.262 4 T C -0.246 174.457 174.700 0.006 0.000 0.955 4 T CA -2.442 59.660 62.100 0.004 0.000 1.022 4 T CB 1.903 70.772 68.868 0.002 0.000 1.455 4 T HN -0.595 7.647 8.240 0.004 0.000 0.583 5 A N -0.496 122.326 122.820 0.005 0.000 1.903 5 A HA -0.023 4.304 4.320 0.011 0.000 0.213 5 A C 1.616 179.204 177.584 0.007 0.000 1.185 5 A CA 2.560 54.601 52.037 0.007 0.000 0.628 5 A CB 0.132 19.134 19.000 0.004 0.000 0.830 5 A HN 0.420 8.572 8.150 0.002 0.000 0.446 6 T N -1.322 113.233 114.554 0.002 0.000 2.665 6 T HA -0.472 3.877 4.350 -0.002 0.000 0.268 6 T C 1.164 175.867 174.700 0.006 0.000 1.035 6 T CA 3.663 65.763 62.100 0.000 0.000 1.151 6 T CB 0.039 68.905 68.868 -0.003 0.000 0.862 6 T HN -0.058 8.182 8.240 -0.000 0.000 0.438 7 c N 0.741 119.345 118.600 0.006 0.000 2.398 7 c HA -0.276 4.299 4.570 0.007 0.000 0.276 7 c C 1.917 176.014 174.090 0.013 0.000 1.222 7 c CA 2.138 58.472 56.329 0.008 0.000 1.746 7 c CB -1.656 40.858 42.510 0.007 0.000 2.039 7 c HN 0.181 8.413 8.230 0.005 0.000 0.470 8 A N -1.661 121.168 122.820 0.015 0.000 1.855 8 A HA -0.284 4.049 4.320 0.022 0.000 0.213 8 A C 2.242 179.845 177.584 0.031 0.000 1.195 8 A CA 2.618 54.669 52.037 0.023 0.000 0.610 8 A CB -0.212 18.802 19.000 0.023 0.000 0.837 8 A HN -0.719 7.363 8.150 0.013 0.075 0.444 9 T N 1.838 116.408 114.554 0.028 0.000 2.977 9 T HA -0.463 3.919 4.350 0.053 0.000 0.271 9 T C 1.758 176.473 174.700 0.025 0.000 1.105 9 T CA 4.222 66.341 62.100 0.030 0.000 1.116 9 T CB -0.266 68.607 68.868 0.009 0.000 0.878 9 T HN 0.729 8.840 8.240 0.021 0.141 0.509 10 Q N 1.009 120.821 119.800 0.019 0.000 2.197 10 Q HA -0.403 3.942 4.340 0.007 0.000 0.207 10 Q C 1.907 177.923 176.000 0.027 0.000 0.984 10 Q CA 3.709 59.522 55.803 0.015 0.000 0.869 10 Q CB -0.123 28.622 28.738 0.013 0.000 0.906 10 Q HN 0.593 8.624 8.270 0.017 0.249 0.426 11 R N -2.869 117.655 120.500 0.040 0.000 2.066 11 R HA -0.093 4.274 4.340 0.043 0.000 0.224 11 R C 2.498 178.852 176.300 0.091 0.000 1.122 11 R CA 2.432 58.564 56.100 0.053 0.000 0.974 11 R CB -0.517 29.811 30.300 0.048 0.000 0.871 11 R HN -0.569 7.704 8.270 0.039 0.020 0.435 12 L N -0.725 120.575 121.223 0.127 0.000 2.313 12 L HA 0.075 4.618 4.340 0.338 0.000 0.214 12 L C 1.353 178.289 176.870 0.111 0.000 1.119 12 L CA 1.385 56.382 54.840 0.261 0.000 0.809 12 L CB -1.324 40.965 42.059 0.383 0.000 0.933 12 L HN -0.646 7.646 8.230 0.104 0.000 0.449 13 A N 0.343 123.175 122.820 0.021 0.000 1.940 13 A HA -0.531 3.718 4.320 -0.118 0.000 0.221 13 A C 1.549 179.104 177.584 -0.047 0.000 1.190 13 A CA 3.521 55.525 52.037 -0.054 0.000 0.647 13 A CB -1.119 17.867 19.000 -0.023 0.000 0.821 13 A HN 1.076 9.099 8.150 0.038 0.150 0.457 14 N N -1.249 117.466 118.700 0.026 0.000 2.069 14 N HA -0.327 4.428 4.740 0.025 0.000 0.191 14 N C 2.030 177.599 175.510 0.099 0.000 1.031 14 N CA 3.478 56.559 53.050 0.052 0.000 0.852 14 N CB -0.200 38.332 38.487 0.075 0.000 1.018 14 N HN -0.573 7.824 8.380 0.046 0.011 0.423 15 F N 0.894 120.844 119.950 0.000 0.000 2.192 15 F HA -0.243 4.285 4.527 0.000 0.000 0.301 15 F C 0.164 175.964 175.800 0.000 0.000 1.079 15 F CA 2.554 60.554 58.000 0.000 0.000 1.303 15 F CB -0.444 38.556 39.000 0.000 0.000 1.024 15 F HN -0.330 8.031 8.300 0.279 0.106 0.494 16 L N -3.466 117.488 121.223 -0.448 0.000 2.189 16 L HA -0.009 4.006 4.340 -0.542 0.000 0.199 16 L C 2.125 178.882 176.870 -0.188 0.000 1.074 16 L CA 2.132 56.669 54.840 -0.506 0.000 0.783 16 L CB 0.798 42.463 42.059 -0.657 0.000 0.955 16 L HN -0.420 7.465 8.230 -0.360 0.129 0.460 17 V N -3.517 116.319 119.914 -0.130 0.000 2.490 17 V HA -0.386 3.692 4.120 -0.070 0.000 0.250 17 V C 2.608 178.684 176.094 -0.029 0.000 1.061 17 V CA 3.272 65.532 62.300 -0.066 0.000 1.064 17 V CB -0.953 30.841 31.823 -0.048 0.000 0.670 17 V HN 0.643 8.621 8.190 -0.144 0.125 0.461 18 R N 0.224 120.721 120.500 -0.005 0.000 2.153 18 R HA -0.192 4.157 4.340 0.016 0.000 0.218 18 R C 1.892 178.212 176.300 0.033 0.000 1.072 18 R CA 2.865 58.980 56.100 0.024 0.000 0.990 18 R CB -0.332 29.999 30.300 0.051 0.000 0.889 18 R HN 0.364 8.502 8.270 -0.006 0.128 0.452 19 S N -1.609 114.112 115.700 0.035 0.000 2.440 19 S HA -0.294 4.229 4.470 0.089 0.000 0.238 19 S C 1.234 175.847 174.600 0.021 0.000 1.010 19 S CA 2.773 61.004 58.200 0.052 0.000 0.972 19 S CB -0.689 62.532 63.200 0.035 0.000 0.774 19 S HN -0.280 7.885 8.310 0.012 0.152 0.501 20 S N 1.010 116.711 115.700 0.001 0.000 2.547 20 S HA -0.264 4.204 4.470 -0.003 0.000 0.235 20 S C 1.581 176.185 174.600 0.007 0.000 0.980 20 S CA 1.220 59.419 58.200 -0.002 0.000 0.941 20 S CB -0.598 62.595 63.200 -0.011 0.000 0.763 20 S HN -0.723 7.531 8.310 -0.009 0.051 0.532 21 N N 1.904 120.613 118.700 0.015 0.000 2.036 21 N HA -0.373 4.375 4.740 0.012 0.000 0.195 21 N C 1.388 176.907 175.510 0.015 0.000 1.037 21 N CA 3.478 56.538 53.050 0.016 0.000 0.855 21 N CB 0.106 38.606 38.487 0.022 0.000 1.033 21 N HN 0.207 8.401 8.380 0.019 0.198 0.423 22 N N -0.930 117.781 118.700 0.019 0.000 2.084 22 N HA -0.270 4.479 4.740 0.015 0.000 0.190 22 N C 2.538 178.055 175.510 0.012 0.000 1.030 22 N CA 2.096 55.155 53.050 0.016 0.000 0.849 22 N CB -0.096 38.404 38.487 0.021 0.000 1.012 22 N HN -0.651 7.743 8.380 0.024 0.000 0.423 23 L N -1.783 119.446 121.223 0.010 0.000 2.013 23 L HA -0.263 4.081 4.340 0.006 0.000 0.212 23 L C 1.350 178.223 176.870 0.005 0.000 1.073 23 L CA 1.592 56.435 54.840 0.006 0.000 0.753 23 L CB -0.342 41.719 42.059 0.002 0.000 0.890 23 L HN -0.557 7.681 8.230 0.012 0.000 0.432 24 G N -1.115 107.688 108.800 0.005 0.000 2.352 24 G HA2 -0.234 3.728 3.960 0.004 0.000 0.283 24 G HA3 -0.234 3.729 3.960 0.006 0.000 0.283 24 G C -1.750 173.151 174.900 0.003 0.000 0.946 24 G CA -0.077 45.026 45.100 0.005 0.000 1.317 24 G HN -0.235 8.058 8.290 0.006 0.000 0.478 25 P HA -0.182 4.239 4.420 0.000 0.000 0.219 25 P C -1.166 176.134 177.300 0.001 0.000 1.146 25 P CA 1.051 64.151 63.100 0.000 0.000 0.808 25 P CB 0.568 32.267 31.700 -0.002 0.000 0.779 26 V N -4.544 115.371 119.914 0.002 0.000 3.159 26 V HA 0.107 4.228 4.120 0.002 0.000 0.308 26 V C -2.347 173.749 176.094 0.004 0.000 1.190 26 V CA -1.252 61.050 62.300 0.002 0.000 1.037 26 V CB 3.400 35.224 31.823 0.002 0.000 1.060 26 V HN -0.771 7.382 8.190 0.002 0.038 0.437 27 L N -0.117 121.109 121.223 0.004 0.000 2.727 27 L HA 0.491 4.835 4.340 0.006 0.000 0.255 27 L C -2.424 174.450 176.870 0.006 0.000 0.983 27 L CA -1.389 53.455 54.840 0.006 0.000 0.945 27 L CB 0.182 42.245 42.059 0.007 0.000 1.242 27 L HN -0.124 8.109 8.230 0.004 0.000 0.449 28 P HA 0.050 4.473 4.420 0.005 0.000 0.217 28 P C -0.670 176.635 177.300 0.007 0.000 1.150 28 P CA 1.163 64.266 63.100 0.006 0.000 0.832 28 P CB -1.065 30.638 31.700 0.005 0.000 0.787 29 P HA -0.178 4.248 4.420 0.010 0.000 0.214 29 P C -0.063 177.244 177.300 0.011 0.000 1.164 29 P CA 1.524 64.630 63.100 0.010 0.000 0.942 29 P CB 0.035 31.742 31.700 0.012 0.000 0.791 30 T N -6.689 107.872 114.554 0.012 0.000 2.800 30 T HA -0.019 4.338 4.350 0.012 0.000 0.327 30 T C -2.082 172.626 174.700 0.013 0.000 1.838 30 T CA -0.643 61.465 62.100 0.014 0.000 1.024 30 T CB 0.147 69.026 68.868 0.018 0.000 1.755 30 T HN -0.599 7.648 8.240 0.012 0.000 0.507 31 N N 1.460 120.168 118.700 0.013 0.000 2.390 31 N HA 0.253 5.000 4.740 0.011 0.000 0.259 31 N C -0.115 175.403 175.510 0.013 0.000 1.395 31 N CA -0.158 52.898 53.050 0.012 0.000 0.852 31 N CB 0.828 39.320 38.487 0.009 0.000 1.371 31 N HN 0.255 8.643 8.380 0.013 0.000 0.491 32 V N -5.336 114.588 119.914 0.017 0.000 3.497 32 V HA 0.370 4.499 4.120 0.015 0.000 0.272 32 V C 0.150 176.259 176.094 0.025 0.000 1.474 32 V CA 0.659 62.970 62.300 0.019 0.000 1.025 32 V CB 1.383 33.218 31.823 0.019 0.000 0.820 32 V HN -0.745 7.457 8.190 0.019 0.000 0.437 33 G N 3.304 112.123 108.800 0.031 0.000 4.487 33 G HA2 0.275 4.260 3.960 0.042 0.000 0.339 33 G HA3 0.275 4.274 3.960 0.065 0.000 0.339 33 G C -0.562 174.358 174.900 0.034 0.000 1.482 33 G CA 0.395 45.521 45.100 0.045 0.000 1.069 33 G HN -0.346 7.961 8.290 0.029 0.000 0.515 34 S N 1.407 117.117 115.700 0.017 0.000 2.650 34 S HA 0.203 4.681 4.470 0.013 0.000 0.240 34 S C 0.237 174.833 174.600 -0.008 0.000 1.007 34 S CA 0.267 58.471 58.200 0.008 0.000 0.984 34 S CB 0.681 63.886 63.200 0.007 0.000 0.910 34 S HN 0.196 8.514 8.310 0.013 0.000 0.509 35 N N -0.151 118.539 118.700 -0.017 0.000 2.168 35 N HA 0.182 4.901 4.740 -0.035 0.000 0.216 35 N C -0.017 175.446 175.510 -0.078 0.000 1.259 35 N CA 0.516 53.544 53.050 -0.037 0.000 0.902 35 N CB 0.958 39.429 38.487 -0.027 0.000 1.079 35 N HN 0.143 8.457 8.380 -0.008 0.060 0.507 36 T N -0.210 114.287 114.554 -0.094 0.000 3.425 36 T HA 0.102 4.285 4.350 -0.277 0.000 0.225 36 T C -1.030 173.464 174.700 -0.343 0.000 0.992 36 T CA 1.188 63.144 62.100 -0.239 0.000 1.174 36 T CB 0.139 68.902 68.868 -0.175 0.000 1.240 36 T HN -0.073 8.139 8.240 -0.046 0.000 0.350 37 Y N 0.000 120.301 120.300 0.001 0.000 2.660 37 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 37 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 37 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 37 Y HN 0.000 8.319 8.280 0.065 0.000 0.758