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 1qk6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcKGVFDAcT PGKNEccPNR VcSDKHKWcK WKL 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 A HA 0.000 4.323 4.320 0.005 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 c N -0.015 118.582 118.600 -0.004 0.000 3.161 2 c HA 0.329 4.891 4.570 -0.012 0.000 0.330 2 c C -0.229 173.851 174.090 -0.018 0.000 1.396 2 c CA -1.845 54.475 56.329 -0.014 0.000 1.536 2 c CB 1.700 44.195 42.510 -0.025 0.000 1.978 2 c HN -0.014 8.216 8.230 -0.001 0.000 0.454 3 K N 2.075 122.460 120.400 -0.025 0.000 2.273 3 K HA 0.181 4.493 4.320 -0.014 0.000 0.240 3 K C 0.787 177.365 176.600 -0.038 0.000 1.056 3 K CA -0.211 56.062 56.287 -0.023 0.000 0.910 3 K CB 0.921 33.410 32.500 -0.019 0.000 1.196 3 K HN 0.379 8.612 8.250 -0.029 0.000 0.509 4 G N -1.533 107.249 108.800 -0.030 0.000 2.494 4 G HA2 0.083 4.032 3.960 -0.018 0.000 0.270 4 G HA3 0.083 4.019 3.960 -0.039 0.000 0.270 4 G C -0.418 174.438 174.900 -0.073 0.000 1.423 4 G CA -0.955 44.123 45.100 -0.037 0.000 1.055 4 G HN 0.126 8.405 8.290 -0.018 0.000 0.536 5 V N -0.672 119.204 119.914 -0.064 0.000 2.997 5 V HA -0.167 3.845 4.120 -0.179 0.000 0.311 5 V C -0.213 175.918 176.094 0.063 0.000 1.066 5 V CA -0.940 61.312 62.300 -0.080 0.000 1.039 5 V CB 1.046 32.825 31.823 -0.073 0.000 1.081 5 V HN -0.035 8.138 8.190 -0.029 0.000 0.467 6 F N -2.218 117.602 119.950 -0.215 0.000 3.091 6 F HA -0.432 3.847 4.527 -0.550 -0.082 0.288 6 F C -1.701 174.016 175.800 -0.137 0.000 0.907 6 F CA 1.169 58.957 58.000 -0.353 0.000 1.028 6 F CB -1.235 37.476 39.000 -0.481 0.000 1.022 6 F HN 0.135 8.328 8.300 -0.027 0.091 0.665 7 D N -0.290 120.132 120.400 0.037 0.000 2.280 7 D HA 0.041 4.719 4.640 0.063 0.000 0.236 7 D C -0.732 175.620 176.300 0.087 0.000 1.082 7 D CA -0.636 53.396 54.000 0.054 0.000 0.834 7 D CB 1.909 42.719 40.800 0.017 0.000 1.100 7 D HN -0.350 8.008 8.370 0.007 0.016 0.486 8 A N 6.244 129.128 122.820 0.107 0.000 2.505 8 A HA -0.017 4.597 4.320 0.143 -0.208 0.271 8 A C -0.698 176.916 177.584 0.050 0.000 1.112 8 A CA 0.536 52.636 52.037 0.104 0.000 0.781 8 A CB -0.309 18.750 19.000 0.098 0.000 1.059 8 A HN 0.451 8.662 8.150 0.101 0.000 0.508 9 c N 0.074 118.693 118.600 0.031 0.000 3.044 9 c HA 0.243 4.817 4.570 0.007 0.000 0.315 9 c C -0.857 173.227 174.090 -0.009 0.000 1.320 9 c CA -2.716 53.616 56.329 0.006 0.000 1.582 9 c CB 3.635 46.143 42.510 -0.004 0.000 2.039 9 c HN -0.260 7.992 8.230 0.036 0.000 0.466 10 T N 3.927 118.473 114.554 -0.013 0.000 2.817 10 T HA 0.358 4.694 4.350 -0.024 0.000 0.293 10 T C -1.297 173.387 174.700 -0.025 0.000 0.964 10 T CA -1.293 60.795 62.100 -0.020 0.000 1.085 10 T CB 0.128 68.986 68.868 -0.015 0.000 0.921 10 T HN 0.303 8.538 8.240 -0.010 0.000 0.502 11 P HA 0.041 4.440 4.420 -0.035 0.000 0.280 11 P C 0.460 177.744 177.300 -0.027 0.000 1.244 11 P CA 0.041 63.120 63.100 -0.035 0.000 0.784 11 P CB 0.265 31.937 31.700 -0.047 0.000 0.913 12 G N 3.105 111.892 108.800 -0.023 0.000 2.234 12 G HA2 -0.320 3.629 3.960 -0.018 0.000 0.235 12 G HA3 -0.320 3.631 3.960 -0.016 0.000 0.235 12 G C 0.318 175.210 174.900 -0.014 0.000 0.997 12 G CA 0.084 45.174 45.100 -0.018 0.000 0.623 12 G HN 0.310 8.586 8.290 -0.023 0.000 0.514 13 K N -0.115 120.276 120.400 -0.015 0.000 2.356 13 K HA -0.059 4.254 4.320 -0.010 0.000 0.195 13 K C -0.237 176.357 176.600 -0.011 0.000 1.037 13 K CA -0.185 56.095 56.287 -0.012 0.000 1.014 13 K CB 0.560 33.053 32.500 -0.012 0.000 0.815 13 K HN -0.509 7.639 8.250 -0.018 0.091 0.507 14 N N -3.095 115.596 118.700 -0.014 0.000 2.738 14 N HA -0.280 4.451 4.740 -0.016 0.000 0.249 14 N C -0.377 175.125 175.510 -0.014 0.000 1.047 14 N CA 1.050 54.092 53.050 -0.013 0.000 0.707 14 N CB -1.470 37.011 38.487 -0.009 0.000 0.937 14 N HN 0.191 8.522 8.380 -0.016 0.039 0.545 15 E N -2.991 117.199 120.200 -0.016 0.000 2.122 15 E HA -0.055 4.288 4.350 -0.012 0.000 0.190 15 E C -0.019 176.568 176.600 -0.021 0.000 0.977 15 E CA 1.657 58.048 56.400 -0.015 0.000 0.820 15 E CB 1.019 30.711 29.700 -0.012 0.000 0.770 15 E HN 0.161 8.510 8.360 -0.017 0.000 0.462 16 c N -1.948 116.634 118.600 -0.030 0.000 2.640 16 c HA -0.064 4.479 4.570 -0.045 0.000 0.330 16 c C 0.268 174.329 174.090 -0.049 0.000 1.416 16 c CA 0.618 56.918 56.329 -0.047 0.000 2.396 16 c CB 0.057 42.528 42.510 -0.066 0.000 2.330 16 c HN -0.140 8.073 8.230 -0.029 0.000 0.704 17 c N 3.092 121.649 118.600 -0.072 0.000 2.705 17 c HA 0.044 4.596 4.570 -0.030 0.000 0.365 17 c C -0.751 173.315 174.090 -0.039 0.000 1.353 17 c CA -0.356 55.941 56.329 -0.053 0.000 2.339 17 c CB -0.972 41.493 42.510 -0.075 0.000 2.576 17 c HN 0.505 8.675 8.230 -0.100 0.000 0.716 18 P HA -0.069 4.355 4.420 0.005 0.000 0.221 18 P C -0.238 177.084 177.300 0.037 0.000 1.155 18 P CA 1.362 64.470 63.100 0.013 0.000 0.812 18 P CB 0.440 32.156 31.700 0.025 0.000 0.801 19 N N -2.104 116.633 118.700 0.062 0.000 2.396 19 N HA -0.222 4.621 4.740 0.172 0.000 0.180 19 N C -0.504 175.073 175.510 0.110 0.000 1.028 19 N CA 1.514 54.664 53.050 0.168 0.000 0.893 19 N CB 0.262 38.960 38.487 0.352 0.000 0.967 19 N HN 0.331 8.739 8.380 0.048 0.000 0.440 20 R N -3.698 116.745 120.500 -0.096 0.000 2.782 20 R HA 0.239 4.569 4.340 -0.142 -0.075 0.258 20 R C -0.495 175.753 176.300 -0.087 0.000 1.055 20 R CA -0.820 55.158 56.100 -0.204 0.000 1.065 20 R CB 2.698 32.722 30.300 -0.459 0.000 1.172 20 R HN -0.713 7.361 8.270 -0.102 0.134 0.510 21 V N -4.912 114.959 119.914 -0.072 0.000 3.007 21 V HA 0.451 4.548 4.120 -0.038 0.000 0.311 21 V C -1.644 174.421 176.094 -0.048 0.000 1.120 21 V CA -3.014 59.262 62.300 -0.039 0.000 0.980 21 V CB 3.396 35.214 31.823 -0.010 0.000 1.033 21 V HN 0.223 8.360 8.190 -0.090 0.000 0.429 22 c N 3.835 122.408 118.600 -0.045 0.000 2.442 22 c HA 0.203 4.746 4.570 -0.046 0.000 0.362 22 c C 0.694 174.734 174.090 -0.083 0.000 1.242 22 c CA 0.132 56.429 56.329 -0.054 0.000 1.741 22 c CB -1.824 40.659 42.510 -0.044 0.000 2.378 22 c HN 0.365 8.572 8.230 -0.039 0.000 0.549 23 S N 5.077 120.697 115.700 -0.134 0.000 2.562 23 S HA -0.029 4.369 4.470 -0.119 0.000 0.281 23 S C -0.174 174.303 174.600 -0.205 0.000 1.333 23 S CA 0.324 58.411 58.200 -0.187 0.000 1.052 23 S CB 1.496 64.495 63.200 -0.336 0.000 0.884 23 S HN 0.388 8.519 8.310 -0.132 0.100 0.506 24 D N 5.463 125.759 120.400 -0.174 0.000 2.259 24 D HA -0.047 4.504 4.640 -0.149 0.000 0.216 24 D C 1.522 177.680 176.300 -0.236 0.000 0.961 24 D CA 2.189 56.088 54.000 -0.168 0.000 0.878 24 D CB 0.493 41.221 40.800 -0.119 0.000 1.009 24 D HN 0.395 8.679 8.370 -0.144 0.000 0.490 25 K N -1.614 118.610 120.400 -0.294 0.000 2.097 25 K HA -0.164 3.966 4.320 -0.316 0.000 0.205 25 K C 1.630 177.843 176.600 -0.646 0.000 1.050 25 K CA 2.052 58.083 56.287 -0.427 0.000 0.938 25 K CB 0.210 32.421 32.500 -0.482 0.000 0.718 25 K HN 0.328 8.431 8.250 -0.244 0.000 0.442 26 H N -1.920 116.775 119.070 -0.626 0.000 2.497 26 H HA 0.052 4.040 4.556 -0.948 0.000 0.282 26 H C -0.590 174.179 175.328 -0.932 0.000 1.003 26 H CA 0.713 56.052 56.048 -1.181 0.000 1.307 26 H CB 0.840 29.238 29.762 -2.274 0.000 1.437 26 H HN -0.730 7.212 8.280 -0.563 0.000 0.544 27 K N -3.821 116.275 120.400 -0.507 0.000 3.291 27 K HA -0.292 4.046 4.320 -0.187 -0.130 0.290 27 K C -2.039 174.500 176.600 -0.101 0.000 1.235 27 K CA 0.905 57.051 56.287 -0.235 0.000 0.848 27 K CB -1.189 31.235 32.500 -0.126 0.000 1.295 27 K HN 0.196 7.991 8.250 -0.473 0.172 0.497 28 W N -6.777 114.451 121.300 -0.120 0.000 3.047 28 W HA 0.355 5.047 4.660 -0.135 -0.113 0.341 28 W C -1.902 174.474 176.519 -0.238 0.000 1.225 28 W CA -3.491 53.733 57.345 -0.201 0.000 1.150 28 W CB 0.484 29.739 29.460 -0.341 0.000 1.470 28 W HN -0.736 7.025 8.180 -0.660 0.023 0.578 29 c N 2.686 121.394 118.600 0.181 0.000 2.601 29 c HA 0.602 5.374 4.570 0.001 -0.201 0.409 29 c C -0.637 173.476 174.090 0.039 0.000 1.293 29 c CA -0.473 55.880 56.329 0.039 0.000 2.101 29 c CB -0.441 42.041 42.510 -0.048 0.000 2.639 29 c HN 0.463 8.729 8.230 0.150 0.054 0.592 30 K N 3.789 124.159 120.400 -0.050 0.000 2.571 30 K HA 0.223 4.473 4.320 -0.117 0.000 0.289 30 K C -2.276 174.238 176.600 -0.142 0.000 1.028 30 K CA -1.323 54.928 56.287 -0.060 0.000 0.895 30 K CB 2.100 34.676 32.500 0.128 0.000 1.534 30 K HN 0.080 8.283 8.250 -0.078 0.000 0.421 31 W N -0.857 120.498 121.300 0.091 0.000 2.129 31 W HA 0.063 4.755 4.660 0.054 0.000 0.349 31 W C 0.846 177.395 176.519 0.050 0.000 1.279 31 W CA 0.234 57.617 57.345 0.063 0.000 1.306 31 W CB 0.877 30.373 29.460 0.059 0.000 1.140 31 W HN 0.357 8.663 8.180 0.210 0.000 0.613 32 K N -0.236 120.388 120.400 0.373 0.000 2.244 32 K HA -0.084 4.329 4.320 0.155 0.000 0.200 32 K C -0.827 175.872 176.600 0.164 0.000 1.052 32 K CA 1.392 57.800 56.287 0.201 0.000 0.980 32 K CB 0.615 33.211 32.500 0.160 0.000 0.838 32 K HN 0.507 9.070 8.250 0.521 0.000 0.481 33 L N 0.000 121.322 121.223 0.164 0.000 2.949 33 L HA 0.000 4.387 4.340 0.078 0.000 0.249 33 L CA 0.000 54.886 54.840 0.077 0.000 0.813 33 L CB 0.000 42.088 42.059 0.048 0.000 0.961 33 L HN 0.000 8.365 8.230 0.225 0.000 0.502