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 1dw5_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKGKGAKcSR LMYDccTGSc RSGKc 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 4.582 4.570 0.019 0.000 0.325 1 c C 0.000 174.098 174.090 0.013 0.000 1.270 1 c CA 0.000 56.339 56.329 0.016 0.000 1.963 1 c CB 0.000 42.521 42.510 0.018 0.000 2.134 2 K N 1.224 121.633 120.400 0.015 0.000 2.106 2 K HA 0.352 4.677 4.320 0.008 0.000 0.246 2 K C -0.092 176.515 176.600 0.011 0.000 0.987 2 K CA -1.444 54.849 56.287 0.011 0.000 0.904 2 K CB 1.785 34.290 32.500 0.009 0.000 1.071 2 K HN 0.234 8.496 8.250 0.019 0.000 0.453 3 G N -1.107 107.698 108.800 0.008 0.000 2.471 3 G HA2 0.136 4.102 3.960 0.010 0.000 0.332 3 G HA3 0.136 4.100 3.960 0.007 0.000 0.332 3 G C -1.412 173.492 174.900 0.007 0.000 1.176 3 G CA -1.801 43.303 45.100 0.008 0.000 0.949 3 G HN -0.043 8.250 8.290 0.006 0.000 0.488 4 K N -0.101 120.303 120.400 0.008 0.000 2.552 4 K HA -0.539 3.692 4.320 0.007 0.094 0.276 4 K C 1.347 177.949 176.600 0.003 0.000 0.960 4 K CA 2.287 58.578 56.287 0.006 0.000 0.961 4 K CB 0.385 32.889 32.500 0.006 0.000 0.902 4 K HN 0.042 8.297 8.250 0.008 0.000 0.515 5 G N -0.675 108.126 108.800 0.002 0.000 2.200 5 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.267 5 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 5 G C 0.223 175.122 174.900 -0.001 0.000 0.993 5 G CA 1.134 46.233 45.100 -0.000 0.000 0.701 5 G HN -0.167 8.040 8.290 0.002 0.084 0.524 6 A N -1.908 120.912 122.820 -0.001 0.000 2.265 6 A HA -0.135 4.185 4.320 -0.001 0.000 0.213 6 A C -0.902 176.679 177.584 -0.005 0.000 1.255 6 A CA -0.737 51.299 52.037 -0.001 0.000 0.862 6 A CB 0.070 19.070 19.000 0.001 0.000 0.852 6 A HN -0.600 7.475 8.150 0.001 0.076 0.484 7 K N -5.538 114.858 120.400 -0.007 0.000 5.288 7 K HA -0.302 4.011 4.320 -0.012 0.000 0.571 7 K C -1.102 175.489 176.600 -0.016 0.000 2.580 7 K CA 1.136 57.416 56.287 -0.011 0.000 2.030 7 K CB 0.298 32.792 32.500 -0.010 0.000 2.497 7 K HN -0.587 7.540 8.250 -0.006 0.120 0.162 8 c N -1.486 117.100 118.600 -0.022 0.000 3.302 8 c HA 0.178 4.730 4.570 -0.031 0.000 0.318 8 c C -2.782 171.283 174.090 -0.041 0.000 2.009 8 c CA -1.410 54.899 56.329 -0.034 0.000 1.085 8 c CB 0.691 43.177 42.510 -0.041 0.000 2.243 8 c HN 0.553 8.770 8.230 -0.021 0.000 0.387 9 S N 0.156 115.820 115.700 -0.060 0.000 3.923 9 S HA 0.212 4.654 4.470 -0.046 0.000 0.280 9 S C -1.639 172.914 174.600 -0.078 0.000 1.070 9 S CA -0.332 57.832 58.200 -0.061 0.000 1.300 9 S CB 1.727 64.889 63.200 -0.063 0.000 1.322 9 S HN -0.107 8.158 8.310 -0.075 0.000 0.762 10 R N 1.176 121.624 120.500 -0.087 0.000 2.272 10 R HA 0.160 4.447 4.340 -0.088 0.000 0.323 10 R C -0.920 175.288 176.300 -0.154 0.000 1.002 10 R CA -1.044 54.999 56.100 -0.094 0.000 0.900 10 R CB -1.151 29.113 30.300 -0.059 0.000 1.151 10 R HN 0.351 8.574 8.270 -0.078 0.000 0.507 11 L N 5.549 126.623 121.223 -0.249 0.000 2.649 11 L HA -0.230 3.701 4.340 -0.682 0.000 0.719 11 L C -1.173 175.298 176.870 -0.666 0.000 1.174 11 L CA 0.434 54.974 54.840 -0.501 0.000 1.384 11 L CB -0.142 41.760 42.059 -0.263 0.000 2.099 11 L HN 0.737 8.838 8.230 -0.215 0.000 0.951 12 M N 2.638 121.785 119.600 -0.755 0.000 2.429 12 M HA 0.023 4.297 4.480 -0.343 0.000 0.230 12 M C -0.376 175.702 176.300 -0.370 0.000 1.469 12 M CA 0.559 55.590 55.300 -0.447 0.000 1.097 12 M CB 1.024 33.504 32.600 -0.200 0.000 1.490 12 M HN 0.066 7.921 8.290 -0.725 0.000 0.556 13 Y N -3.753 116.547 120.300 -0.000 0.000 3.290 13 Y HA -0.272 4.278 4.550 -0.000 0.000 0.203 13 Y C -0.526 175.374 175.900 -0.000 0.000 1.548 13 Y CA 0.364 58.464 58.100 -0.000 0.000 1.405 13 Y CB -3.441 35.019 38.460 -0.000 0.000 1.500 13 Y HN 0.161 8.186 8.280 -0.426 0.000 0.521 14 D N -4.751 115.704 120.400 0.092 0.000 2.473 14 D HA 0.071 4.753 4.640 0.070 0.000 0.230 14 D C -0.063 176.266 176.300 0.048 0.000 1.097 14 D CA 0.279 54.314 54.000 0.058 0.000 0.861 14 D CB 1.490 42.304 40.800 0.023 0.000 1.114 14 D HN 0.101 8.501 8.370 0.049 0.000 0.500 15 c N 0.588 119.217 118.600 0.048 0.000 2.523 15 c HA -0.164 4.536 4.570 0.025 -0.114 0.406 15 c C 1.989 176.102 174.090 0.039 0.000 1.449 15 c CA 1.147 57.498 56.329 0.037 0.000 1.588 15 c CB -1.649 40.885 42.510 0.039 0.000 2.514 15 c HN -0.351 7.910 8.230 0.052 0.000 0.606 16 c N 6.004 124.621 118.600 0.027 0.000 2.410 16 c HA -0.259 4.326 4.570 0.024 0.000 0.281 16 c C 0.343 174.446 174.090 0.022 0.000 1.318 16 c CA 2.082 58.425 56.329 0.023 0.000 1.776 16 c CB -0.397 42.122 42.510 0.016 0.000 1.942 16 c HN 1.153 9.262 8.230 0.022 0.134 0.508 17 T N -1.063 113.505 114.554 0.023 0.000 3.318 17 T HA 0.074 4.437 4.350 0.021 0.000 0.304 17 T C -0.982 173.733 174.700 0.025 0.000 1.051 17 T CA 0.151 62.263 62.100 0.021 0.000 1.546 17 T CB -0.960 67.916 68.868 0.014 0.000 0.875 17 T HN -0.266 7.958 8.240 0.024 0.031 0.578 18 G N 4.231 113.052 108.800 0.036 0.000 2.350 18 G HA2 -0.117 3.865 3.960 0.037 0.000 0.282 18 G HA3 -0.117 3.862 3.960 0.031 0.000 0.282 18 G C -2.766 172.173 174.900 0.064 0.000 1.314 18 G CA 0.178 45.302 45.100 0.040 0.000 0.915 18 G HN -0.342 7.974 8.290 0.043 0.000 0.499 19 S N -1.381 114.355 115.700 0.059 0.000 2.921 19 S HA 0.292 4.825 4.470 0.105 0.000 0.315 19 S C -1.245 173.369 174.600 0.024 0.000 1.087 19 S CA -0.666 57.578 58.200 0.073 0.000 0.877 19 S CB 2.556 65.815 63.200 0.099 0.000 1.340 19 S HN -0.002 8.335 8.310 0.044 0.000 0.622 20 c N 2.072 120.668 118.600 -0.006 0.000 2.555 20 c HA 0.137 4.890 4.570 -0.021 -0.196 0.385 20 c C 0.220 174.303 174.090 -0.012 0.000 1.296 20 c CA -0.162 56.152 56.329 -0.025 0.000 1.757 20 c CB -1.582 40.891 42.510 -0.062 0.000 2.445 20 c HN 0.132 8.354 8.230 -0.014 0.000 0.571 21 R N 5.335 125.831 120.500 -0.007 0.000 2.310 21 R HA 0.177 4.516 4.340 -0.002 0.000 0.324 21 R C -0.229 176.068 176.300 -0.006 0.000 0.955 21 R CA -0.658 55.441 56.100 -0.003 0.000 0.830 21 R CB 1.614 31.915 30.300 0.002 0.000 1.154 21 R HN 1.023 9.177 8.270 -0.007 0.112 0.458 22 S N 6.111 121.806 115.700 -0.007 0.000 3.672 22 S HA -0.272 4.194 4.470 -0.008 0.000 0.319 22 S C -0.100 174.493 174.600 -0.012 0.000 1.151 22 S CA 0.339 58.534 58.200 -0.008 0.000 0.911 22 S CB -1.373 61.824 63.200 -0.005 0.000 0.939 22 S HN 1.136 9.442 8.310 -0.007 0.000 0.524 23 G N -4.255 104.535 108.800 -0.017 0.000 2.234 23 G HA2 -0.408 3.535 3.960 -0.028 0.000 0.260 23 G HA3 -0.408 3.541 3.960 -0.018 0.000 0.260 23 G C -1.030 173.857 174.900 -0.022 0.000 0.987 23 G CA 0.240 45.328 45.100 -0.022 0.000 0.625 23 G HN 0.746 9.010 8.290 -0.018 0.015 0.532 24 K N -1.185 119.205 120.400 -0.017 0.000 2.312 24 K HA 0.395 4.696 4.320 -0.017 0.010 0.236 24 K C -0.623 175.969 176.600 -0.013 0.000 1.079 24 K CA -1.870 54.409 56.287 -0.014 0.000 0.900 24 K CB 2.727 35.222 32.500 -0.009 0.000 1.297 24 K HN -0.490 7.541 8.250 -0.014 0.211 0.498 25 c N 0.000 118.595 118.600 -0.008 0.000 0.000 25 c HA 0.000 4.662 4.570 -0.003 -0.094 0.000 25 c CA 0.000 56.328 56.329 -0.001 0.000 0.000 25 c CB 0.000 42.512 42.510 0.003 0.000 0.000 25 c HN 0.000 8.324 8.230 -0.007 -0.098 0.000