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 1wqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPcYEVcLQQ HGNVKEcEEA cKHPVEY 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 D HA 0.000 4.665 4.640 0.041 0.000 0.175 1 D C 0.000 176.325 176.300 0.041 0.000 2.045 1 D CA 0.000 54.033 54.000 0.056 0.000 0.868 1 D CB 0.000 40.832 40.800 0.053 0.000 0.688 2 P HA -0.026 4.385 4.420 -0.015 0.000 0.215 2 P C 1.431 178.696 177.300 -0.058 0.000 1.157 2 P CA 2.008 65.092 63.100 -0.028 0.000 0.859 2 P CB 0.370 32.049 31.700 -0.035 0.000 0.786 3 c N -2.026 116.495 118.600 -0.131 0.000 2.436 3 c HA -0.246 4.235 4.570 -0.147 0.000 0.277 3 c C 1.416 175.487 174.090 -0.030 0.000 1.241 3 c CA 3.276 59.505 56.329 -0.166 0.000 1.721 3 c CB -1.625 40.630 42.510 -0.425 0.000 2.043 3 c HN 0.081 8.202 8.230 -0.180 0.000 0.472 4 Y N 0.257 120.479 120.300 -0.130 0.000 2.097 4 Y HA -0.452 4.054 4.550 -0.074 0.000 0.282 4 Y C 1.615 177.479 175.900 -0.060 0.000 1.152 4 Y CA 2.409 60.461 58.100 -0.081 0.000 1.136 4 Y CB -0.363 38.055 38.460 -0.070 0.000 0.975 4 Y HN -0.326 8.011 8.280 0.094 0.000 0.498 5 E N -0.852 119.324 120.200 -0.039 0.000 2.058 5 E HA -0.461 3.774 4.350 -0.191 0.000 0.194 5 E C 2.497 179.027 176.600 -0.116 0.000 0.997 5 E CA 3.592 59.925 56.400 -0.111 0.000 0.801 5 E CB -0.220 29.455 29.700 -0.040 0.000 0.746 5 E HN -0.606 7.795 8.360 0.069 0.000 0.450 6 V N -0.804 119.060 119.914 -0.082 0.000 2.324 6 V HA -0.500 3.579 4.120 -0.068 0.000 0.250 6 V C 1.910 177.946 176.094 -0.097 0.000 1.060 6 V CA 4.259 66.512 62.300 -0.079 0.000 1.042 6 V CB -0.440 31.340 31.823 -0.072 0.000 0.650 6 V HN -0.082 8.070 8.190 -0.063 0.000 0.450 7 c N 0.353 118.884 118.600 -0.114 0.000 2.455 7 c HA -0.431 4.053 4.570 -0.143 0.000 0.281 7 c C 1.934 175.966 174.090 -0.097 0.000 1.237 7 c CA 3.316 59.573 56.329 -0.119 0.000 1.726 7 c CB -1.764 40.692 42.510 -0.089 0.000 2.068 7 c HN -0.291 7.799 8.230 -0.105 0.077 0.466 8 L N -0.026 121.064 121.223 -0.221 0.000 2.103 8 L HA -0.457 3.759 4.340 -0.207 0.000 0.215 8 L C 3.273 180.069 176.870 -0.123 0.000 1.080 8 L CA 2.998 57.693 54.840 -0.243 0.000 0.764 8 L CB -0.620 41.183 42.059 -0.426 0.000 0.890 8 L HN 0.604 8.530 8.230 -0.328 0.108 0.435 9 Q N -1.063 118.674 119.800 -0.106 0.000 2.173 9 Q HA -0.326 3.974 4.340 -0.067 0.000 0.208 9 Q C 0.985 176.962 176.000 -0.038 0.000 0.989 9 Q CA 2.748 58.511 55.803 -0.066 0.000 0.872 9 Q CB 0.431 29.134 28.738 -0.059 0.000 0.909 9 Q HN 0.088 8.075 8.270 -0.126 0.207 0.420 10 Q N -4.498 115.292 119.800 -0.016 0.000 2.781 10 Q HA 0.213 4.558 4.340 0.007 0.000 0.316 10 Q C -1.790 174.277 176.000 0.111 0.000 0.768 10 Q CA -0.178 55.636 55.803 0.019 0.000 1.035 10 Q CB 1.520 30.262 28.738 0.006 0.000 1.466 10 Q HN -0.150 7.973 8.270 -0.022 0.134 0.379 11 H N -0.160 118.867 119.070 -0.073 0.000 2.948 11 H HA 0.195 4.724 4.556 -0.044 0.000 0.315 11 H C -0.421 174.866 175.328 -0.069 0.000 1.360 11 H CA -0.330 55.680 56.048 -0.063 0.000 1.125 11 H CB 3.542 33.265 29.762 -0.065 0.000 1.844 11 H HN -0.726 7.583 8.280 0.047 0.000 0.529 12 G N 0.130 108.725 108.800 -0.342 0.000 2.481 12 G HA2 -0.106 3.768 3.960 -0.143 0.000 0.251 12 G HA3 -0.106 3.701 3.960 -0.255 0.000 0.251 12 G C -0.932 173.905 174.900 -0.106 0.000 1.492 12 G CA -0.558 44.416 45.100 -0.210 0.000 1.060 12 G HN 0.324 8.078 8.290 -0.893 0.000 0.553 13 N N -1.020 117.646 118.700 -0.056 0.000 2.381 13 N HA -0.077 4.660 4.740 -0.006 0.000 0.289 13 N C 1.743 177.308 175.510 0.092 0.000 1.288 13 N CA -0.181 52.878 53.050 0.015 0.000 0.960 13 N CB 1.203 39.710 38.487 0.034 0.000 1.116 13 N HN -0.129 8.211 8.380 -0.066 0.000 0.557 14 V N 0.985 120.987 119.914 0.146 0.000 2.266 14 V HA -0.528 3.764 4.120 0.288 0.000 0.234 14 V C 1.372 177.536 176.094 0.116 0.000 1.008 14 V CA 4.472 66.853 62.300 0.135 0.000 0.999 14 V CB 0.077 31.847 31.823 -0.089 0.000 0.650 14 V HN 0.306 8.569 8.190 0.122 0.000 0.477 15 K N -2.093 118.368 120.400 0.101 0.000 2.463 15 K HA -0.547 3.833 4.320 0.100 0.000 0.142 15 K C 1.724 178.378 176.600 0.090 0.000 0.694 15 K CA 3.206 59.548 56.287 0.090 0.000 0.875 15 K CB -1.057 31.482 32.500 0.065 0.000 0.380 15 K HN 0.199 8.518 8.250 0.114 0.000 1.004 16 E N -1.321 118.924 120.200 0.076 0.000 2.031 16 E HA -0.280 4.127 4.350 0.095 0.000 0.193 16 E C 2.347 179.058 176.600 0.185 0.000 0.994 16 E CA 2.861 59.325 56.400 0.107 0.000 0.800 16 E CB -0.271 29.472 29.700 0.073 0.000 0.752 16 E HN 0.229 8.616 8.360 0.046 0.000 0.447 17 c N 0.725 119.467 118.600 0.237 0.000 2.396 17 c HA -0.364 4.451 4.570 0.408 0.000 0.277 17 c C 2.006 176.213 174.090 0.195 0.000 1.231 17 c CA 2.730 59.248 56.329 0.315 0.000 1.775 17 c CB -1.683 41.017 42.510 0.317 0.000 2.036 17 c HN -0.148 8.175 8.230 0.155 0.000 0.484 18 E N 0.324 120.620 120.200 0.160 0.000 2.031 18 E HA -0.449 3.969 4.350 0.113 0.000 0.193 18 E C 2.295 178.952 176.600 0.096 0.000 0.994 18 E CA 3.891 60.358 56.400 0.111 0.000 0.800 18 E CB -0.358 29.388 29.700 0.077 0.000 0.752 18 E HN 0.243 8.470 8.360 0.155 0.226 0.447 19 E N -1.261 118.994 120.200 0.091 0.000 2.160 19 E HA -0.245 4.144 4.350 0.065 0.000 0.195 19 E C 1.471 178.111 176.600 0.066 0.000 0.991 19 E CA 2.109 58.553 56.400 0.073 0.000 0.810 19 E CB -0.158 29.583 29.700 0.068 0.000 0.742 19 E HN -0.572 7.781 8.360 0.099 0.066 0.466 20 A N -2.063 120.800 122.820 0.071 0.000 1.930 20 A HA -0.131 4.203 4.320 0.023 0.000 0.215 20 A C 1.357 178.954 177.584 0.021 0.000 1.176 20 A CA 1.917 53.971 52.037 0.029 0.000 0.632 20 A CB 0.255 19.243 19.000 -0.020 0.000 0.819 20 A HN 0.056 8.145 8.150 0.099 0.120 0.445 21 c N -2.480 116.150 118.600 0.049 0.000 2.495 21 c HA -0.007 4.566 4.570 0.005 0.000 0.275 21 c C -0.133 174.036 174.090 0.130 0.000 1.392 21 c CA 0.747 57.107 56.329 0.051 0.000 1.766 21 c CB -0.466 42.079 42.510 0.059 0.000 1.933 21 c HN -0.289 7.892 8.230 0.073 0.093 0.519 22 K N -2.640 117.830 120.400 0.117 0.000 3.012 22 K HA -0.462 3.907 4.320 0.082 0.000 0.259 22 K C -1.124 175.575 176.600 0.165 0.000 0.989 22 K CA 1.338 57.694 56.287 0.115 0.000 0.728 22 K CB -3.162 29.391 32.500 0.088 0.000 1.260 22 K HN -0.012 8.159 8.250 0.091 0.133 0.480 23 H N -0.279 118.796 119.070 0.008 0.000 2.697 23 H HA 0.365 4.921 4.556 0.000 0.000 0.270 23 H C -1.522 173.798 175.328 -0.013 0.000 1.188 23 H CA -2.629 53.418 56.048 -0.002 0.000 1.322 23 H CB 2.137 31.898 29.762 -0.001 0.000 1.405 23 H HN -0.331 8.061 8.280 0.211 0.015 0.502 24 P HA 0.013 4.446 4.420 0.021 0.000 0.231 24 P C -1.025 176.272 177.300 -0.006 0.000 1.756 24 P CA -0.368 62.731 63.100 -0.001 0.000 0.990 24 P CB -1.098 30.591 31.700 -0.019 0.000 1.973 25 V N 1.485 121.405 119.914 0.010 0.000 3.709 25 V HA 0.040 4.161 4.120 0.002 0.000 0.276 25 V C 0.543 176.641 176.094 0.006 0.000 0.967 25 V CA -1.679 60.623 62.300 0.004 0.000 0.944 25 V CB 1.460 33.289 31.823 0.009 0.000 1.243 25 V HN 0.121 8.255 8.190 0.025 0.070 0.413 26 E N 3.248 123.451 120.200 0.005 0.000 2.614 26 E HA -0.137 4.241 4.350 0.046 0.000 0.321 26 E C -0.645 176.008 176.600 0.089 0.000 1.354 26 E CA 0.568 56.990 56.400 0.037 0.000 1.469 26 E CB -1.993 27.723 29.700 0.027 0.000 1.197 26 E HN 0.351 8.709 8.360 -0.003 0.000 0.497 27 Y N 0.000 120.248 120.300 -0.087 0.000 2.660 27 Y HA 0.000 4.491 4.550 -0.098 0.000 0.201 27 Y CA 0.000 58.033 58.100 -0.112 0.000 1.940 27 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 27 Y HN 0.000 8.270 8.280 0.099 0.070 0.758