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 1hvw_1_A DATA FIRST_RESID 1 DATA SEQUENCE cIPSGQPcPY NENccSQScT GGRcD 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 4.575 4.570 0.009 0.000 0.325 1 c C 0.000 174.094 174.090 0.007 0.000 1.270 1 c CA 0.000 56.334 56.329 0.008 0.000 1.963 1 c CB 0.000 42.515 42.510 0.008 0.000 2.134 2 I N 2.702 123.276 120.570 0.007 0.000 2.648 2 I HA 0.232 4.405 4.170 0.004 0.000 0.284 2 I C -1.423 174.696 176.117 0.004 0.000 1.153 2 I CA -1.538 59.765 61.300 0.005 0.000 1.426 2 I CB 0.520 38.523 38.000 0.005 0.000 1.381 2 I HN 0.590 8.806 8.210 0.010 0.000 0.571 3 P HA 0.235 4.657 4.420 0.003 0.000 0.278 3 P C -0.752 176.549 177.300 0.001 0.000 1.258 3 P CA -1.107 61.994 63.100 0.002 0.000 0.811 3 P CB 0.983 32.683 31.700 0.001 0.000 1.063 4 S N 1.047 116.748 115.700 0.001 0.000 2.549 4 S HA -0.504 4.034 4.470 -0.000 -0.067 0.286 4 S C 1.042 175.641 174.600 -0.002 0.000 1.314 4 S CA 1.752 59.952 58.200 -0.000 0.000 1.062 4 S CB -0.036 63.164 63.200 0.000 0.000 0.865 4 S HN 0.028 8.339 8.310 0.001 0.000 0.498 5 G N 6.883 115.681 108.800 -0.003 0.000 2.259 5 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.217 5 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.217 5 G C -0.667 174.230 174.900 -0.006 0.000 1.001 5 G CA -0.194 44.904 45.100 -0.004 0.000 0.627 5 G HN 0.638 8.926 8.290 -0.003 0.000 0.501 6 Q N 1.583 121.380 119.800 -0.005 0.000 2.256 6 Q HA 0.533 4.869 4.340 -0.008 0.000 0.232 6 Q C -2.195 173.798 176.000 -0.011 0.000 0.965 6 Q CA -2.830 52.969 55.803 -0.007 0.000 0.908 6 Q CB 0.283 29.018 28.738 -0.005 0.000 1.209 6 Q HN -0.576 7.613 8.270 -0.004 0.078 0.489 7 P HA 0.479 5.104 4.420 -0.025 -0.221 0.282 7 P C -0.664 176.622 177.300 -0.025 0.000 1.249 7 P CA -1.038 62.048 63.100 -0.023 0.000 0.806 7 P CB 0.907 32.592 31.700 -0.026 0.000 0.984 8 c N 0.113 118.692 118.600 -0.036 0.000 2.971 8 c HA 0.451 5.008 4.570 -0.021 0.000 0.310 8 c C -1.333 172.708 174.090 -0.081 0.000 1.285 8 c CA -3.359 52.949 56.329 -0.035 0.000 1.593 8 c CB -0.433 42.068 42.510 -0.015 0.000 2.076 8 c HN 0.001 8.205 8.230 -0.043 0.000 0.472 9 P HA 0.074 4.335 4.420 -0.264 0.000 0.216 9 P C -1.408 175.613 177.300 -0.465 0.000 1.151 9 P CA 1.363 64.335 63.100 -0.214 0.000 0.863 9 P CB 0.533 32.211 31.700 -0.037 0.000 0.790 10 Y N -5.144 115.156 120.300 -0.000 0.000 2.677 10 Y HA 0.090 4.640 4.550 -0.000 0.000 0.334 10 Y C -1.022 174.878 175.900 -0.000 0.000 1.154 10 Y CA -1.693 56.407 58.100 -0.000 0.000 1.070 10 Y CB 2.389 40.849 38.460 -0.000 0.000 1.294 10 Y HN -0.964 7.371 8.280 0.093 0.000 0.475 11 N N 3.136 121.959 118.700 0.205 0.000 3.193 11 N HA -0.145 4.638 4.740 0.072 0.000 0.312 11 N C -0.931 174.630 175.510 0.086 0.000 1.261 11 N CA 0.844 53.955 53.050 0.103 0.000 1.208 11 N CB -1.228 37.308 38.487 0.082 0.000 1.471 11 N HN 0.341 8.891 8.380 0.282 0.000 0.548 12 E N -0.529 119.723 120.200 0.087 0.000 3.545 12 E HA 0.069 4.443 4.350 0.041 0.000 0.137 12 E C -1.722 174.911 176.600 0.055 0.000 0.961 12 E CA 0.391 56.826 56.400 0.058 0.000 1.550 12 E CB 0.687 30.417 29.700 0.049 0.000 1.080 12 E HN 0.245 8.599 8.360 0.099 0.066 0.368 13 N N -1.805 116.926 118.700 0.051 0.000 2.471 13 N HA 0.101 4.862 4.740 0.034 0.000 0.270 13 N C -2.291 173.235 175.510 0.026 0.000 1.490 13 N CA 0.495 53.569 53.050 0.040 0.000 0.850 13 N CB 1.914 40.431 38.487 0.050 0.000 1.411 13 N HN -0.121 8.289 8.380 0.050 0.000 0.488 14 c N -2.697 115.916 118.600 0.022 0.000 2.848 14 c HA 0.314 4.983 4.570 0.012 -0.091 0.317 14 c C 0.162 174.259 174.090 0.012 0.000 1.260 14 c CA -0.945 55.392 56.329 0.015 0.000 1.656 14 c CB 2.263 44.780 42.510 0.013 0.000 2.174 14 c HN -0.484 7.761 8.230 0.025 0.000 0.479 15 c N 1.492 120.098 118.600 0.009 0.000 2.446 15 c HA -0.202 4.372 4.570 0.008 0.000 0.277 15 c C 1.760 175.854 174.090 0.008 0.000 1.275 15 c CA 2.641 58.975 56.329 0.008 0.000 1.727 15 c CB -0.464 42.049 42.510 0.006 0.000 2.010 15 c HN 0.866 9.101 8.230 0.008 0.000 0.486 16 S N 0.050 115.754 115.700 0.008 0.000 2.528 16 S HA -0.229 4.245 4.470 0.007 0.000 0.219 16 S C 0.059 174.665 174.600 0.010 0.000 0.985 16 S CA 1.225 59.429 58.200 0.008 0.000 0.914 16 S CB 0.328 63.532 63.200 0.006 0.000 0.776 16 S HN -0.212 8.102 8.310 0.007 0.000 0.526 17 Q N -1.054 118.754 119.800 0.013 0.000 2.494 17 Q HA -0.401 3.952 4.340 0.022 0.000 0.266 17 Q C -2.213 173.798 176.000 0.019 0.000 1.053 17 Q CA 1.216 57.030 55.803 0.018 0.000 1.029 17 Q CB -1.371 27.376 28.738 0.016 0.000 1.423 17 Q HN 0.170 8.258 8.270 0.013 0.190 0.516 18 S N -0.361 115.348 115.700 0.015 0.000 2.532 18 S HA 0.250 4.847 4.470 0.017 -0.117 0.256 18 S C -1.361 173.246 174.600 0.011 0.000 1.298 18 S CA -1.675 56.533 58.200 0.014 0.000 1.166 18 S CB 0.905 64.111 63.200 0.010 0.000 1.022 18 S HN -0.614 7.674 8.310 0.013 0.030 0.480 19 c N 7.335 125.944 118.600 0.015 0.000 2.464 19 c HA 0.228 4.956 4.570 0.001 -0.157 0.370 19 c C -0.056 174.035 174.090 0.002 0.000 1.267 19 c CA -0.347 55.985 56.329 0.006 0.000 1.781 19 c CB -1.505 41.009 42.510 0.006 0.000 2.431 19 c HN 0.190 8.753 8.230 0.022 -0.320 0.556 20 T N 6.259 120.811 114.554 -0.003 0.000 2.841 20 T HA 0.157 4.506 4.350 -0.003 0.000 0.285 20 T C 0.041 174.736 174.700 -0.009 0.000 0.991 20 T CA -0.810 61.288 62.100 -0.004 0.000 0.966 20 T CB 1.876 70.743 68.868 -0.001 0.000 0.962 20 T HN 0.880 9.115 8.240 -0.004 0.002 0.438 21 G N 6.474 115.267 108.800 -0.012 0.000 2.198 21 G HA2 -0.332 3.619 3.960 -0.015 0.000 0.260 21 G HA3 -0.332 3.621 3.960 -0.012 0.000 0.260 21 G C 0.147 175.034 174.900 -0.023 0.000 1.025 21 G CA 0.208 45.299 45.100 -0.015 0.000 0.769 21 G HN 0.663 8.947 8.290 -0.010 0.000 0.507 22 G N -3.527 105.255 108.800 -0.030 0.000 2.153 22 G HA2 -0.375 3.549 3.960 -0.060 0.000 0.252 22 G HA3 -0.375 3.557 3.960 -0.046 0.000 0.252 22 G C -1.271 173.608 174.900 -0.036 0.000 0.994 22 G CA 0.104 45.177 45.100 -0.044 0.000 0.698 22 G HN 0.428 8.678 8.290 -0.027 0.023 0.521 23 R N -4.035 116.450 120.500 -0.024 0.000 2.771 23 R HA 0.735 5.181 4.340 -0.020 -0.118 0.274 23 R C -1.228 175.066 176.300 -0.010 0.000 0.987 23 R CA -2.722 53.368 56.100 -0.017 0.000 0.908 23 R CB 2.675 32.967 30.300 -0.014 0.000 1.213 23 R HN -0.705 7.386 8.270 -0.020 0.167 0.468 24 c N 1.402 119.998 118.600 -0.007 0.000 2.653 24 c HA 0.073 4.757 4.570 0.001 -0.114 0.421 24 c C 0.018 174.108 174.090 -0.001 0.000 1.334 24 c CA 1.735 58.063 56.329 -0.001 0.000 1.885 24 c CB -1.957 40.554 42.510 0.001 0.000 2.645 24 c HN 0.801 8.923 8.230 -0.008 0.104 0.601 25 D N 0.000 120.401 120.400 0.001 0.000 0.000 25 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 25 D CA 0.000 54.001 54.000 0.001 0.000 0.000 25 D CB 0.000 40.801 40.800 0.002 0.000 0.000 25 D HN 0.000 8.267 8.370 0.003 0.105 0.000