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 2eqh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENFSGGcVAG YMRTPDGRcK PTF 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 E HA 0.000 4.261 4.350 -0.149 0.000 0.291 1 E C 0.000 176.354 176.600 -0.410 0.000 1.382 1 E CA 0.000 56.232 56.400 -0.280 0.000 0.976 1 E CB 0.000 29.458 29.700 -0.403 0.000 0.812 2 N N 0.801 119.263 118.700 -0.398 0.000 2.405 2 N HA -0.055 4.605 4.740 -0.134 0.000 0.260 2 N C -0.787 174.463 175.510 -0.433 0.000 1.152 2 N CA 0.164 53.048 53.050 -0.276 0.000 0.948 2 N CB -0.406 37.991 38.487 -0.151 0.000 1.111 2 N HN 0.063 8.241 8.380 -0.337 0.000 0.485 3 F N 3.255 123.206 119.950 0.001 0.000 2.678 3 F HA 0.200 4.727 4.527 -0.001 0.000 0.305 3 F C 0.731 176.532 175.800 0.002 0.000 1.090 3 F CA -0.178 57.822 58.000 0.001 0.000 1.272 3 F CB 0.621 39.621 39.000 -0.000 0.000 1.060 3 F HN 0.069 8.429 8.300 0.101 0.000 0.576 4 S N -0.202 115.574 115.700 0.125 0.000 2.685 4 S HA 0.039 4.565 4.470 0.093 0.000 0.240 4 S C 0.154 174.782 174.600 0.047 0.000 0.967 4 S CA 0.333 58.582 58.200 0.081 0.000 1.009 4 S CB -0.207 63.030 63.200 0.062 0.000 0.776 4 S HN -0.238 8.271 8.310 0.081 -0.150 0.467 5 G N 0.192 109.016 108.800 0.040 0.000 3.645 5 G HA2 0.016 3.992 3.960 0.026 0.000 0.122 5 G HA3 0.016 3.983 3.960 0.012 0.000 0.122 5 G C -1.307 173.603 174.900 0.018 0.000 1.252 5 G CA 0.020 45.133 45.100 0.022 0.000 1.225 5 G HN -0.393 7.817 8.290 0.053 0.112 0.541 6 G N -0.444 108.352 108.800 -0.008 0.000 3.967 6 G HA2 -0.153 3.797 3.960 -0.015 0.000 0.210 6 G HA3 -0.153 3.807 3.960 0.000 0.000 0.210 6 G C -1.133 173.741 174.900 -0.043 0.000 1.127 6 G CA 0.160 45.250 45.100 -0.016 0.000 0.887 6 G HN 0.026 8.301 8.290 -0.025 0.000 0.367 7 c N -1.418 117.167 118.600 -0.024 0.000 3.156 7 c HA 0.302 4.822 4.570 -0.083 0.000 0.376 7 c C -0.638 173.444 174.090 -0.014 0.000 2.688 7 c CA -1.688 54.617 56.329 -0.039 0.000 1.735 7 c CB 1.772 44.276 42.510 -0.009 0.000 2.823 7 c HN -0.191 8.039 8.230 0.001 0.000 0.483 8 V N 0.682 120.606 119.914 0.017 0.000 3.287 8 V HA -0.115 4.013 4.120 0.013 0.000 0.306 8 V C 1.390 177.546 176.094 0.103 0.000 1.103 8 V CA 0.377 62.723 62.300 0.077 0.000 1.159 8 V CB 0.019 31.949 31.823 0.178 0.000 1.036 8 V HN 0.025 8.186 8.190 -0.049 0.000 0.487 9 A N 5.209 128.065 122.820 0.060 0.000 1.917 9 A HA -0.188 4.144 4.320 0.019 0.000 0.219 9 A C 0.851 178.441 177.584 0.009 0.000 1.182 9 A CA 2.807 54.861 52.037 0.029 0.000 0.633 9 A CB -0.405 18.606 19.000 0.019 0.000 0.819 9 A HN 0.504 8.683 8.150 0.049 0.000 0.448 10 G N -4.752 104.047 108.800 -0.002 0.000 3.262 10 G HA2 0.010 3.885 3.960 -0.141 0.000 0.228 10 G HA3 0.010 3.838 3.960 -0.220 0.000 0.228 10 G C -2.108 172.546 174.900 -0.410 0.000 1.197 10 G CA -0.105 44.889 45.100 -0.175 0.000 0.819 10 G HN -0.029 8.289 8.290 0.061 0.009 0.531 11 Y N -0.274 119.965 120.300 -0.102 0.000 2.445 11 Y HA 0.643 5.350 4.550 -0.131 -0.235 0.332 11 Y C -1.821 174.036 175.900 -0.072 0.000 1.037 11 Y CA -1.976 56.059 58.100 -0.108 0.000 1.296 11 Y CB 1.056 39.447 38.460 -0.114 0.000 1.099 11 Y HN -0.245 7.869 8.280 0.088 0.219 0.496 12 M N 2.839 122.459 119.600 0.033 0.000 2.143 12 M HA 0.250 4.746 4.480 0.027 0.000 0.348 12 M C 0.044 176.364 176.300 0.033 0.000 1.375 12 M CA -0.132 55.181 55.300 0.023 0.000 1.124 12 M CB 0.558 33.154 32.600 -0.005 0.000 1.669 12 M HN -0.351 7.921 8.290 -0.031 0.000 0.469 13 R N 6.536 127.055 120.500 0.031 0.000 2.643 13 R HA 0.181 4.705 4.340 0.032 -0.164 0.270 13 R C -0.012 176.299 176.300 0.017 0.000 1.061 13 R CA 0.218 56.332 56.100 0.024 0.000 1.107 13 R CB 0.713 31.021 30.300 0.014 0.000 0.999 13 R HN 0.424 8.710 8.270 0.028 0.000 0.460 14 T N -0.973 113.589 114.554 0.015 0.000 2.932 14 T HA 0.487 4.843 4.350 0.010 0.000 0.289 14 T C 0.066 174.771 174.700 0.009 0.000 1.039 14 T CA -3.142 58.964 62.100 0.011 0.000 1.024 14 T CB 1.462 70.336 68.868 0.010 0.000 1.090 14 T HN 0.743 8.992 8.240 0.015 0.000 0.496 15 P HA -0.008 4.416 4.420 0.007 0.000 0.239 15 P C -0.824 176.480 177.300 0.006 0.000 1.184 15 P CA 1.937 65.041 63.100 0.007 0.000 0.760 15 P CB -0.174 31.530 31.700 0.006 0.000 0.884 16 D N -2.474 117.929 120.400 0.006 0.000 2.347 16 D HA -0.092 4.551 4.640 0.004 0.000 0.215 16 D C 1.112 177.414 176.300 0.003 0.000 0.976 16 D CA -0.552 53.451 54.000 0.005 0.000 0.884 16 D CB -0.258 40.546 40.800 0.006 0.000 0.915 16 D HN -0.257 8.029 8.370 0.007 0.088 0.526 17 G N -1.572 107.230 108.800 0.003 0.000 2.147 17 G HA2 -0.397 3.598 3.960 0.000 0.000 0.244 17 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.244 17 G C -0.767 174.131 174.900 -0.003 0.000 1.005 17 G CA 0.293 45.393 45.100 -0.000 0.000 0.713 17 G HN -0.102 7.982 8.290 0.005 0.209 0.515 18 R N -1.755 118.747 120.500 0.003 0.000 2.828 18 R HA 0.396 4.735 4.340 -0.002 0.000 0.264 18 R C -1.709 174.603 176.300 0.021 0.000 1.022 18 R CA -1.670 54.434 56.100 0.007 0.000 1.021 18 R CB 3.689 33.997 30.300 0.013 0.000 1.163 18 R HN -0.569 7.663 8.270 0.006 0.042 0.494 19 c N 1.174 119.800 118.600 0.043 0.000 2.329 19 c HA 0.122 4.845 4.570 0.075 -0.107 0.329 19 c C -0.375 173.805 174.090 0.149 0.000 1.275 19 c CA -1.841 54.553 56.329 0.109 0.000 1.726 19 c CB 0.635 43.218 42.510 0.121 0.000 2.291 19 c HN 0.259 8.509 8.230 0.033 0.000 0.514 20 K N 5.896 126.341 120.400 0.075 0.000 2.315 20 K HA 0.256 4.569 4.320 -0.012 0.000 0.291 20 K C -1.832 174.666 176.600 -0.171 0.000 1.074 20 K CA -2.654 53.622 56.287 -0.019 0.000 0.936 20 K CB 0.240 32.721 32.500 -0.032 0.000 1.049 20 K HN 0.837 8.986 8.250 0.067 0.142 0.471 21 P HA 0.375 4.034 4.420 -1.488 -0.131 0.274 21 P C -0.872 176.075 177.300 -0.589 0.000 1.470 21 P CA -0.222 62.425 63.100 -0.754 0.000 1.001 21 P CB -0.438 30.973 31.700 -0.482 0.000 1.332 22 T N 2.668 116.885 114.554 -0.561 0.000 3.022 22 T HA -0.005 4.279 4.350 -0.110 0.000 0.250 22 T C -0.358 174.293 174.700 -0.082 0.000 1.060 22 T CA -0.181 61.783 62.100 -0.227 0.000 1.013 22 T CB 0.949 69.731 68.868 -0.145 0.000 0.982 22 T HN 0.058 7.872 8.240 -0.710 0.000 0.508 23 F N 0.000 119.789 119.950 -0.269 0.000 2.286 23 F HA 0.000 4.410 4.527 -0.195 0.000 0.279 23 F CA 0.000 57.896 58.000 -0.173 0.000 1.383 23 F CB 0.000 38.934 39.000 -0.110 0.000 1.145 23 F HN 0.000 7.790 8.300 -0.850 0.000 0.574