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 1quz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AScRTPKDcA DPcRKETGcP YGKcMNRKcK cNRc 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 S N -0.854 114.849 115.700 0.006 0.000 2.681 2 S HA 0.852 5.472 4.470 0.006 -0.147 0.299 2 S C 0.042 174.646 174.600 0.006 0.000 1.113 2 S CA -0.908 57.295 58.200 0.006 0.000 1.013 2 S CB 1.926 65.129 63.200 0.004 0.000 1.076 2 S HN 0.116 8.429 8.310 0.005 0.000 0.534 3 c N -1.325 117.279 118.600 0.006 0.000 3.259 3 c HA 0.316 4.890 4.570 0.007 0.000 0.328 3 c C -1.053 173.040 174.090 0.005 0.000 1.425 3 c CA -2.021 54.312 56.329 0.006 0.000 1.465 3 c CB 3.394 45.909 42.510 0.008 0.000 1.890 3 c HN 0.485 8.718 8.230 0.005 0.000 0.450 4 R N -1.363 119.140 120.500 0.005 0.000 2.197 4 R HA 0.185 4.527 4.340 0.003 0.000 0.188 4 R C 0.533 176.835 176.300 0.003 0.000 1.015 4 R CA 0.763 56.865 56.100 0.003 0.000 1.132 4 R CB 1.870 32.172 30.300 0.003 0.000 1.134 4 R HN 0.188 8.612 8.270 0.006 -0.151 0.560 5 T N -3.509 111.047 114.554 0.004 0.000 2.916 5 T HA 0.568 4.919 4.350 0.002 0.000 0.292 5 T C -1.804 172.899 174.700 0.005 0.000 1.055 5 T CA -3.499 58.603 62.100 0.003 0.000 1.009 5 T CB 1.426 70.295 68.868 0.002 0.000 1.118 5 T HN -0.345 8.170 8.240 0.005 -0.272 0.497 6 P HA -0.024 4.401 4.420 0.010 0.000 0.230 6 P C 0.648 177.957 177.300 0.014 0.000 1.158 6 P CA 1.490 64.595 63.100 0.008 0.000 0.769 6 P CB -0.159 31.543 31.700 0.002 0.000 0.807 7 K N -2.678 117.730 120.400 0.013 0.000 2.432 7 K HA -0.128 4.206 4.320 0.024 0.000 0.196 7 K C 1.349 177.959 176.600 0.017 0.000 1.038 7 K CA 1.486 57.783 56.287 0.017 0.000 0.986 7 K CB -0.738 31.770 32.500 0.014 0.000 0.782 7 K HN 0.128 8.332 8.250 0.009 0.052 0.485 8 D N -0.994 119.414 120.400 0.014 0.000 2.347 8 D HA -0.053 4.594 4.640 0.012 0.000 0.215 8 D C 0.355 176.664 176.300 0.014 0.000 0.976 8 D CA 2.445 56.452 54.000 0.012 0.000 0.884 8 D CB -0.157 40.648 40.800 0.009 0.000 0.915 8 D HN -0.281 8.059 8.370 0.012 0.036 0.526 9 c N -0.494 118.118 118.600 0.019 0.000 2.594 9 c HA 0.197 4.778 4.570 0.018 0.000 0.265 9 c C 0.837 174.944 174.090 0.029 0.000 1.351 9 c CA -0.567 55.776 56.329 0.023 0.000 1.744 9 c CB -1.278 41.248 42.510 0.026 0.000 1.890 9 c HN -0.524 7.563 8.230 0.020 0.155 0.551 10 A N 0.767 123.606 122.820 0.031 0.000 2.019 10 A HA -0.379 3.968 4.320 0.046 0.000 0.219 10 A C 0.821 178.417 177.584 0.021 0.000 1.164 10 A CA 3.532 55.589 52.037 0.034 0.000 0.644 10 A CB -0.524 18.497 19.000 0.035 0.000 0.805 10 A HN -0.352 7.649 8.150 0.028 0.166 0.449 11 D N -2.657 117.753 120.400 0.016 0.000 2.146 11 D HA 0.081 4.726 4.640 0.008 0.000 0.209 11 D C -0.025 176.279 176.300 0.008 0.000 0.973 11 D CA 4.036 58.042 54.000 0.010 0.000 0.860 11 D CB -2.136 38.669 40.800 0.008 0.000 1.015 11 D HN 0.016 8.368 8.370 0.016 0.028 0.465 12 P HA -0.081 4.342 4.420 0.005 0.000 0.218 12 P C 1.319 178.623 177.300 0.007 0.000 1.149 12 P CA 1.732 64.837 63.100 0.007 0.000 0.817 12 P CB -0.249 31.456 31.700 0.008 0.000 0.785 13 c N -1.739 116.868 118.600 0.012 0.000 2.467 13 c HA -0.096 4.480 4.570 0.010 0.000 0.279 13 c C 1.832 175.922 174.090 -0.001 0.000 1.347 13 c CA 1.786 58.123 56.329 0.013 0.000 1.748 13 c CB -1.591 40.938 42.510 0.032 0.000 1.977 13 c HN 0.606 8.742 8.230 0.017 0.105 0.501 14 R N -1.078 119.421 120.500 -0.002 0.000 2.236 14 R HA -0.247 4.080 4.340 -0.026 -0.002 0.208 14 R C 1.918 178.211 176.300 -0.013 0.000 1.036 14 R CA 3.087 59.179 56.100 -0.013 0.000 1.001 14 R CB -0.390 29.905 30.300 -0.008 0.000 0.896 14 R HN -0.364 7.909 8.270 0.006 0.000 0.464 15 K N 0.111 120.507 120.400 -0.007 0.000 2.168 15 K HA -0.048 4.267 4.320 -0.008 0.000 0.201 15 K C 1.351 177.946 176.600 -0.008 0.000 1.049 15 K CA 2.300 58.583 56.287 -0.006 0.000 0.974 15 K CB -0.032 32.466 32.500 -0.003 0.000 0.792 15 K HN -0.556 7.536 8.250 -0.003 0.157 0.463 16 E N -2.130 118.066 120.200 -0.006 0.000 2.140 16 E HA -0.070 4.277 4.350 -0.006 0.000 0.191 16 E C 1.600 178.195 176.600 -0.010 0.000 0.973 16 E CA 1.732 58.129 56.400 -0.005 0.000 0.829 16 E CB 0.823 30.523 29.700 -0.001 0.000 0.781 16 E HN 0.184 8.438 8.360 -0.003 0.104 0.466 17 T N -3.765 110.781 114.554 -0.014 0.000 3.044 17 T HA 0.108 4.445 4.350 -0.021 0.000 0.237 17 T C 1.518 176.195 174.700 -0.038 0.000 1.001 17 T CA 0.230 62.315 62.100 -0.024 0.000 1.160 17 T CB 2.339 71.192 68.868 -0.025 0.000 0.889 17 T HN -0.278 7.955 8.240 -0.013 0.000 0.442 18 G N 1.210 109.984 108.800 -0.044 0.000 2.551 18 G HA2 -0.197 3.898 3.960 -0.036 0.000 0.186 18 G HA3 -0.197 3.732 3.960 -0.053 0.000 0.186 18 G C -1.056 173.800 174.900 -0.073 0.000 1.002 18 G CA -0.290 44.780 45.100 -0.050 0.000 0.723 18 G HN 0.103 8.268 8.290 -0.036 0.103 0.481 19 c N 0.474 119.007 118.600 -0.111 0.000 2.614 19 c HA 0.570 5.063 4.570 -0.127 0.000 0.320 19 c C -1.601 172.424 174.090 -0.108 0.000 1.200 19 c CA -3.324 52.902 56.329 -0.172 0.000 1.700 19 c CB 1.883 44.169 42.510 -0.372 0.000 2.275 19 c HN -0.617 7.551 8.230 -0.103 0.000 0.492 20 P HA 0.107 4.563 4.420 0.059 0.000 0.208 20 P C -2.367 175.091 177.300 0.263 0.000 1.837 20 P CA -0.341 62.811 63.100 0.087 0.000 0.953 20 P CB -1.517 30.230 31.700 0.077 0.000 1.870 21 Y N 2.090 122.390 120.300 -0.000 0.000 2.593 21 Y HA 0.112 4.662 4.550 -0.000 0.000 0.331 21 Y C -1.665 174.235 175.900 -0.000 0.000 0.986 21 Y CA -2.606 55.494 58.100 -0.000 0.000 1.262 21 Y CB -0.638 37.822 38.460 -0.000 0.000 1.098 21 Y HN -0.476 7.842 8.280 0.162 0.059 0.506 22 G N 0.098 108.973 108.800 0.124 0.000 2.746 22 G HA2 0.250 4.451 3.960 0.069 0.000 0.297 22 G HA3 0.250 4.246 3.960 0.060 0.000 0.297 22 G C -2.110 172.811 174.900 0.035 0.000 1.426 22 G CA -0.294 44.848 45.100 0.069 0.000 0.989 22 G HN -0.273 8.079 8.290 0.104 0.000 0.520 23 K N 0.546 120.958 120.400 0.021 0.000 2.156 23 K HA 0.382 4.703 4.320 0.003 0.000 0.254 23 K C -0.887 175.718 176.600 0.008 0.000 0.950 23 K CA -2.735 53.556 56.287 0.007 0.000 0.849 23 K CB 2.937 35.436 32.500 -0.000 0.000 1.100 23 K HN 0.130 8.294 8.250 0.024 0.101 0.434 24 c N 4.531 123.134 118.600 0.004 0.000 2.183 24 c HA 0.368 5.080 4.570 0.007 -0.138 0.409 24 c C -0.138 173.953 174.090 0.002 0.000 1.022 24 c CA -0.716 55.615 56.329 0.004 0.000 1.367 24 c CB -1.702 40.810 42.510 0.004 0.000 1.650 24 c HN 0.650 8.881 8.230 0.001 0.000 0.499 25 M N 6.742 126.344 119.600 0.003 0.000 2.152 25 M HA 0.042 4.523 4.480 0.001 0.000 0.354 25 M C -0.326 175.975 176.300 0.003 0.000 1.173 25 M CA -2.688 52.614 55.300 0.002 0.000 1.110 25 M CB -1.814 30.787 32.600 0.003 0.000 1.366 25 M HN -0.128 8.165 8.290 0.005 0.000 0.415 26 N N 4.967 123.668 118.700 0.002 0.000 2.740 26 N HA -0.363 4.377 4.740 0.001 0.000 0.248 26 N C -0.843 174.669 175.510 0.002 0.000 1.062 26 N CA 1.137 54.188 53.050 0.002 0.000 0.704 26 N CB -0.648 37.840 38.487 0.001 0.000 0.968 26 N HN 0.672 9.052 8.380 0.001 0.000 0.547 27 R N -10.184 110.318 120.500 0.003 0.000 3.532 27 R HA -0.496 3.846 4.340 0.004 0.000 0.284 27 R C -1.903 174.400 176.300 0.004 0.000 1.140 27 R CA 1.016 57.118 56.100 0.003 0.000 0.768 27 R CB -2.589 27.713 30.300 0.003 0.000 1.252 27 R HN 0.242 8.514 8.270 0.003 0.000 0.454 28 K N -2.760 117.643 120.400 0.005 0.000 2.468 28 K HA 0.667 5.174 4.320 0.006 -0.183 0.252 28 K C -0.817 175.788 176.600 0.009 0.000 0.932 28 K CA -2.062 54.229 56.287 0.006 0.000 0.794 28 K CB 3.685 36.188 32.500 0.006 0.000 1.241 28 K HN -0.856 7.397 8.250 0.005 0.000 0.428 29 c N 5.147 123.753 118.600 0.010 0.000 2.573 29 c HA -0.061 4.519 4.570 0.016 0.000 0.369 29 c C 0.329 174.429 174.090 0.016 0.000 1.205 29 c CA 0.505 56.842 56.329 0.014 0.000 1.535 29 c CB -2.138 40.381 42.510 0.015 0.000 2.159 29 c HN 0.629 8.864 8.230 0.009 0.000 0.558 30 K N 6.249 126.660 120.400 0.018 0.000 2.142 30 K HA 0.178 4.509 4.320 0.018 0.000 0.250 30 K C -0.626 175.993 176.600 0.031 0.000 1.148 30 K CA -2.143 54.156 56.287 0.020 0.000 1.040 30 K CB -2.081 30.428 32.500 0.015 0.000 1.569 30 K HN 0.336 8.595 8.250 0.016 0.000 0.361 31 c N 5.699 124.320 118.600 0.034 0.000 2.595 31 c HA 0.325 5.083 4.570 0.061 -0.151 0.384 31 c C -0.142 173.981 174.090 0.055 0.000 1.289 31 c CA 0.019 56.375 56.329 0.046 0.000 2.372 31 c CB 0.760 43.289 42.510 0.031 0.000 2.593 31 c HN 0.178 8.395 8.230 0.026 0.029 0.639 32 N N 1.634 120.381 118.700 0.079 0.000 3.278 32 N HA 0.433 5.209 4.740 0.060 0.000 0.307 32 N C -2.548 172.986 175.510 0.040 0.000 1.551 32 N CA -1.157 51.946 53.050 0.088 0.000 0.794 32 N CB 2.959 41.547 38.487 0.168 0.000 1.770 32 N HN 0.413 8.848 8.380 0.093 0.000 0.612 33 R N -1.067 119.445 120.500 0.019 0.000 2.782 33 R HA 0.368 4.649 4.340 -0.098 0.000 0.258 33 R C -0.826 175.359 176.300 -0.192 0.000 1.055 33 R CA -1.257 54.802 56.100 -0.068 0.000 1.065 33 R CB 0.645 30.927 30.300 -0.029 0.000 1.172 33 R HN 0.213 8.521 8.270 0.064 0.000 0.510 34 c N 0.000 118.421 118.600 -0.299 0.000 2.653 34 c HA 0.000 4.173 4.570 -0.662 0.000 0.325 34 c CA 0.000 56.080 56.329 -0.415 0.000 1.963 34 c CB 0.000 42.234 42.510 -0.460 0.000 2.134 34 c HN 0.000 8.097 8.230 -0.221 0.000 0.568