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 1mvj_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKLKGQScRK TSYDccSGSc GRSGKc 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 c HA 0.000 4.579 4.570 0.015 0.000 0.325 1 c C 0.000 174.097 174.090 0.012 0.000 1.270 1 c CA 0.000 56.338 56.329 0.014 0.000 1.963 1 c CB 0.000 42.521 42.510 0.019 0.000 2.134 2 K N -0.825 119.584 120.400 0.015 0.000 2.520 2 K HA 0.275 4.690 4.320 0.008 -0.090 0.256 2 K C -1.292 175.316 176.600 0.014 0.000 1.033 2 K CA -1.875 54.419 56.287 0.011 0.000 1.007 2 K CB 1.156 33.661 32.500 0.008 0.000 1.330 2 K HN 0.176 8.437 8.250 0.020 0.000 0.507 3 L N -0.622 120.608 121.223 0.012 0.000 2.257 3 L HA 0.274 4.623 4.340 0.015 0.000 0.257 3 L C -1.417 175.461 176.870 0.013 0.000 1.033 3 L CA -1.923 52.925 54.840 0.012 0.000 0.835 3 L CB 3.800 45.865 42.059 0.009 0.000 1.398 3 L HN 0.208 8.443 8.230 0.008 0.000 0.429 4 K N 0.331 120.740 120.400 0.014 0.000 2.447 4 K HA -0.291 4.040 4.320 0.020 0.000 0.281 4 K C 0.558 177.164 176.600 0.009 0.000 1.031 4 K CA 1.652 57.948 56.287 0.015 0.000 1.019 4 K CB -0.451 32.057 32.500 0.015 0.000 0.918 4 K HN 0.167 8.426 8.250 0.014 0.000 0.476 5 G N 5.869 114.674 108.800 0.008 0.000 2.141 5 G HA2 -0.493 3.468 3.960 0.002 0.000 0.242 5 G HA3 -0.493 3.468 3.960 0.003 0.000 0.242 5 G C -1.181 173.719 174.900 -0.001 0.000 0.982 5 G CA -0.150 44.952 45.100 0.003 0.000 0.662 5 G HN 0.327 8.624 8.290 0.011 0.000 0.527 6 Q N 0.815 120.615 119.800 -0.001 0.000 2.256 6 Q HA 0.097 4.434 4.340 -0.005 0.000 0.254 6 Q C -0.284 175.708 176.000 -0.012 0.000 0.916 6 Q CA -1.306 54.494 55.803 -0.005 0.000 0.932 6 Q CB 1.947 30.684 28.738 -0.002 0.000 1.207 6 Q HN -0.576 7.650 8.270 0.002 0.044 0.426 7 S N 4.175 119.866 115.700 -0.014 0.000 2.629 7 S HA -0.207 4.463 4.470 -0.024 -0.215 0.302 7 S C -0.371 174.212 174.600 -0.029 0.000 1.244 7 S CA 1.021 59.209 58.200 -0.021 0.000 1.098 7 S CB -0.611 62.579 63.200 -0.017 0.000 0.858 7 S HN 0.308 8.611 8.310 -0.011 0.000 0.502 8 c N 0.894 119.468 118.600 -0.044 0.000 3.307 8 c HA 0.197 4.737 4.570 -0.051 0.000 0.333 8 c C -1.409 172.625 174.090 -0.093 0.000 1.291 8 c CA -2.002 54.290 56.329 -0.062 0.000 1.273 8 c CB 2.780 45.252 42.510 -0.064 0.000 1.580 8 c HN -0.384 7.771 8.230 -0.046 0.047 0.481 9 R N 0.915 121.352 120.500 -0.106 0.000 2.442 9 R HA -0.027 4.251 4.340 -0.103 0.000 0.291 9 R C 1.409 177.567 176.300 -0.235 0.000 1.069 9 R CA 0.533 56.555 56.100 -0.129 0.000 1.022 9 R CB 0.885 31.126 30.300 -0.098 0.000 0.976 9 R HN 0.510 8.727 8.270 -0.088 0.000 0.443 10 K N 3.688 123.960 120.400 -0.214 0.000 2.173 10 K HA -0.341 3.897 4.320 -0.341 -0.123 0.207 10 K C 0.248 176.545 176.600 -0.504 0.000 1.046 10 K CA 2.548 58.656 56.287 -0.299 0.000 0.929 10 K CB -0.580 31.838 32.500 -0.138 0.000 0.720 10 K HN 0.458 8.622 8.250 -0.142 0.000 0.453 11 T N -3.351 111.019 114.554 -0.307 0.000 3.258 11 T HA 0.101 4.395 4.350 -0.093 0.000 0.259 11 T C -0.774 173.850 174.700 -0.127 0.000 0.963 11 T CA -0.450 61.552 62.100 -0.164 0.000 0.919 11 T CB -0.852 68.006 68.868 -0.017 0.000 1.110 11 T HN -0.515 7.568 8.240 -0.206 0.033 0.550 12 S N 1.861 117.370 115.700 -0.318 0.000 2.930 12 S HA 0.007 4.481 4.470 0.006 0.000 0.253 12 S C 0.139 174.746 174.600 0.011 0.000 1.083 12 S CA 0.635 58.775 58.200 -0.099 0.000 0.836 12 S CB 1.339 64.475 63.200 -0.106 0.000 0.814 12 S HN -0.245 7.587 8.310 -0.656 0.085 0.467 13 Y N -1.809 118.491 120.300 -0.000 0.000 3.491 13 Y HA -0.335 4.215 4.550 -0.000 0.000 0.215 13 Y C 0.063 175.963 175.900 -0.000 0.000 1.219 13 Y CA 0.883 58.983 58.100 -0.000 0.000 1.485 13 Y CB -2.792 35.668 38.460 -0.000 0.000 1.450 13 Y HN -0.475 7.402 8.280 -0.671 0.000 0.603 14 D N -0.735 119.699 120.400 0.056 0.000 2.354 14 D HA -0.220 4.451 4.640 0.052 0.000 0.216 14 D C -0.038 176.288 176.300 0.043 0.000 0.970 14 D CA 1.937 55.961 54.000 0.040 0.000 0.905 14 D CB 0.418 41.221 40.800 0.006 0.000 0.903 14 D HN -0.040 8.299 8.370 -0.014 0.023 0.508 15 c N -2.046 116.587 118.600 0.055 0.000 2.657 15 c HA -0.160 4.438 4.570 0.030 -0.010 0.404 15 c C 1.760 175.880 174.090 0.050 0.000 1.291 15 c CA 0.359 56.716 56.329 0.047 0.000 2.218 15 c CB -0.492 42.049 42.510 0.053 0.000 2.687 15 c HN -0.545 7.644 8.230 0.066 0.081 0.634 16 c N 4.027 122.647 118.600 0.034 0.000 2.388 16 c HA -0.309 4.276 4.570 0.025 0.000 0.277 16 c C 1.934 176.041 174.090 0.029 0.000 1.210 16 c CA 3.855 60.200 56.329 0.027 0.000 1.743 16 c CB -1.145 41.376 42.510 0.019 0.000 2.047 16 c HN 0.671 8.795 8.230 0.028 0.122 0.458 17 S N -0.600 115.118 115.700 0.030 0.000 2.481 17 S HA -0.135 4.345 4.470 0.017 0.000 0.231 17 S C -0.255 174.368 174.600 0.039 0.000 0.996 17 S CA 1.035 59.251 58.200 0.027 0.000 0.942 17 S CB 0.266 63.481 63.200 0.025 0.000 0.768 17 S HN 0.070 8.399 8.310 0.030 0.000 0.520 18 G N 0.913 109.757 108.800 0.072 0.000 3.396 18 G HA2 -0.150 4.140 3.960 0.203 0.000 0.682 18 G HA3 -0.150 3.853 3.960 0.071 0.000 0.682 18 G C -0.566 174.441 174.900 0.178 0.000 0.924 18 G CA 0.123 45.304 45.100 0.134 0.000 0.770 18 G HN -0.530 7.628 8.290 0.070 0.174 0.484 19 S N 3.790 119.677 115.700 0.313 0.000 2.501 19 S HA -0.008 4.607 4.470 0.242 0.000 0.250 19 S C 0.620 175.354 174.600 0.224 0.000 0.959 19 S CA 0.271 58.621 58.200 0.250 0.000 1.250 19 S CB 0.998 64.265 63.200 0.112 0.000 0.933 19 S HN 0.235 8.759 8.310 0.357 0.000 0.420 20 c N 4.403 123.034 118.600 0.052 0.000 1.353 20 c HA -0.393 4.350 4.570 -0.100 -0.233 0.468 20 c C 0.703 174.644 174.090 -0.248 0.000 1.448 20 c CA 1.729 57.949 56.329 -0.182 0.000 1.697 20 c CB -2.083 40.212 42.510 -0.358 0.000 3.088 20 c HN -0.322 7.964 8.230 0.094 0.000 0.567 21 G N 2.791 111.518 108.800 -0.121 0.000 2.665 21 G HA2 -0.159 3.743 3.960 -0.096 0.000 0.220 21 G HA3 -0.159 3.778 3.960 -0.038 0.000 0.220 21 G C -0.855 174.032 174.900 -0.021 0.000 1.002 21 G CA -0.101 44.956 45.100 -0.071 0.000 0.893 21 G HN 0.229 8.466 8.290 -0.089 0.000 0.586 22 R N 1.794 122.281 120.500 -0.022 0.000 2.721 22 R HA 0.147 4.487 4.340 0.001 0.000 0.296 22 R C -0.780 175.512 176.300 -0.014 0.000 1.174 22 R CA -1.280 54.815 56.100 -0.008 0.000 1.129 22 R CB -0.126 30.173 30.300 -0.003 0.000 1.316 22 R HN -0.355 7.892 8.270 -0.038 0.000 0.571 23 S N -3.004 112.684 115.700 -0.021 0.000 3.808 23 S HA -0.122 4.335 4.470 -0.022 0.000 0.312 23 S C -0.001 174.583 174.600 -0.027 0.000 1.134 23 S CA 0.241 58.428 58.200 -0.021 0.000 0.884 23 S CB -1.084 62.109 63.200 -0.012 0.000 0.918 23 S HN 0.007 8.159 8.310 -0.025 0.143 0.523 24 G N -3.091 105.686 108.800 -0.039 0.000 2.141 24 G HA2 -0.334 3.727 3.960 -0.057 0.000 0.195 24 G HA3 -0.334 3.605 3.960 -0.035 0.000 0.195 24 G C -2.179 172.697 174.900 -0.039 0.000 1.012 24 G CA -0.484 44.590 45.100 -0.043 0.000 0.696 24 G HN 0.370 8.631 8.290 -0.048 0.000 0.508 25 K N -2.077 118.299 120.400 -0.040 0.000 2.536 25 K HA 0.452 4.899 4.320 -0.028 -0.144 0.269 25 K C -0.998 175.585 176.600 -0.029 0.000 0.965 25 K CA -1.508 54.761 56.287 -0.029 0.000 0.860 25 K CB 2.685 35.175 32.500 -0.016 0.000 1.423 25 K HN -0.579 7.644 8.250 -0.045 0.000 0.438 26 c N 0.000 118.590 118.600 -0.016 0.000 2.653 26 c HA 0.000 4.649 4.570 -0.008 -0.084 0.325 26 c CA 0.000 56.329 56.329 0.001 0.000 1.963 26 c CB 0.000 42.517 42.510 0.012 0.000 2.134 26 c HN 0.000 8.191 8.230 -0.013 0.031 0.568