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 3n93_1_C DATA FIRST_RESID 26 DATA SEQUENCE NLRAQAAANA HLMAQI 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.515 175.510 0.008 0.000 1.280 26 N CA 0.000 53.054 53.050 0.007 0.000 0.885 26 N CB 0.000 38.490 38.487 0.005 0.000 1.341 27 L N 1.205 122.432 121.223 0.007 0.000 2.509 27 L HA 0.322 4.663 4.340 0.000 0.000 0.222 27 L C 1.895 178.770 176.870 0.009 0.000 1.123 27 L CA 0.407 55.252 54.840 0.008 0.000 0.856 27 L CB -0.027 42.035 42.059 0.005 0.000 0.985 27 L HN 0.285 nan 8.230 nan 0.000 0.456 28 R N -0.505 120.001 120.500 0.010 0.000 2.100 28 R HA 0.040 4.380 4.340 0.000 0.000 0.220 28 R C 2.332 178.643 176.300 0.019 0.000 1.091 28 R CA 1.071 57.179 56.100 0.012 0.000 0.986 28 R CB -0.300 30.007 30.300 0.011 0.000 0.888 28 R HN 0.267 nan 8.270 nan 0.000 0.444 29 A N 0.733 123.565 122.820 0.019 0.000 2.014 29 A HA -0.112 4.208 4.320 0.000 0.000 0.218 29 A C 1.974 179.576 177.584 0.029 0.000 1.163 29 A CA 0.870 52.922 52.037 0.025 0.000 0.652 29 A CB -0.107 18.904 19.000 0.018 0.000 0.808 29 A HN 0.133 nan 8.150 nan 0.000 0.449 30 Q N -0.355 119.458 119.800 0.021 0.000 2.020 30 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 30 Q C 2.501 178.515 176.000 0.024 0.000 0.974 30 Q CA 1.635 57.450 55.803 0.021 0.000 0.829 30 Q CB -0.737 28.010 28.738 0.014 0.000 0.894 30 Q HN 0.599 nan 8.270 nan 0.000 0.433 31 A N 1.028 123.859 122.820 0.019 0.000 1.917 31 A HA -0.181 4.139 4.320 0.000 0.000 0.219 31 A C 2.294 179.891 177.584 0.021 0.000 1.182 31 A CA 2.272 54.317 52.037 0.013 0.000 0.633 31 A CB -0.799 18.205 19.000 0.006 0.000 0.819 31 A HN 0.391 nan 8.150 nan 0.000 0.448 32 A N -0.386 122.458 122.820 0.041 0.000 1.933 32 A HA 0.154 4.474 4.320 0.000 0.000 0.218 32 A C 2.469 180.154 177.584 0.169 0.000 1.175 32 A CA 2.100 54.190 52.037 0.088 0.000 0.628 32 A CB -0.899 18.165 19.000 0.106 0.000 0.814 32 A HN 1.085 nan 8.150 nan 0.000 0.444 33 A N 0.272 123.158 122.820 0.111 0.000 1.930 33 A HA -0.146 4.174 4.320 0.000 0.000 0.217 33 A C 1.875 179.516 177.584 0.095 0.000 1.175 33 A CA 1.641 53.743 52.037 0.107 0.000 0.627 33 A CB -0.523 18.509 19.000 0.054 0.000 0.815 33 A HN 0.547 nan 8.150 nan 0.000 0.443 34 N N 0.805 119.537 118.700 0.054 0.000 2.142 34 N HA -0.065 4.675 4.740 0.000 0.000 0.186 34 N C 1.840 177.359 175.510 0.014 0.000 1.023 34 N CA 1.535 54.603 53.050 0.030 0.000 0.852 34 N CB -0.679 37.816 38.487 0.014 0.000 0.998 34 N HN 0.444 nan 8.380 nan 0.000 0.424 35 A N 1.282 124.092 122.820 -0.017 0.000 1.940 35 A HA -0.181 4.139 4.320 0.000 0.000 0.219 35 A C 1.866 179.361 177.584 -0.148 0.000 1.176 35 A CA 1.279 53.255 52.037 -0.103 0.000 0.631 35 A CB -0.689 18.209 19.000 -0.171 0.000 0.814 35 A HN 0.361 nan 8.150 nan 0.000 0.446 36 H N -1.549 117.521 119.070 -0.000 0.000 2.403 36 H HA -0.038 4.518 4.556 -0.000 0.000 0.298 36 H C 2.082 177.410 175.328 -0.000 0.000 1.059 36 H CA 1.537 57.585 56.048 -0.000 0.000 1.363 36 H CB -0.244 29.518 29.762 -0.000 0.000 1.410 36 H HN 0.428 nan 8.280 nan 0.000 0.528 37 L N 0.927 122.215 121.223 0.107 0.000 2.017 37 L HA -0.138 4.202 4.340 0.000 0.000 0.208 37 L C 2.370 179.257 176.870 0.029 0.000 1.073 37 L CA 1.425 56.298 54.840 0.056 0.000 0.745 37 L CB -0.736 41.347 42.059 0.041 0.000 0.894 37 L HN 0.109 nan 8.230 nan 0.000 0.432 38 M N -0.969 118.638 119.600 0.012 0.000 2.149 38 M HA -0.229 4.251 4.480 0.000 0.000 0.261 38 M C 2.224 178.520 176.300 -0.008 0.000 1.064 38 M CA 1.929 57.227 55.300 -0.004 0.000 1.102 38 M CB -0.538 32.051 32.600 -0.018 0.000 1.369 38 M HN 0.453 nan 8.290 nan 0.000 0.408 39 A N -0.170 122.641 122.820 -0.014 0.000 1.902 39 A HA -0.211 4.109 4.320 0.000 0.000 0.217 39 A C 1.955 179.547 177.584 0.012 0.000 1.181 39 A CA 1.595 53.625 52.037 -0.011 0.000 0.623 39 A CB -0.602 18.383 19.000 -0.024 0.000 0.818 39 A HN 0.557 nan 8.150 nan 0.000 0.443 40 Q N -0.766 119.051 119.800 0.027 0.000 2.083 40 Q HA -0.002 4.338 4.340 0.000 0.000 0.198 40 Q C 0.588 176.597 176.000 0.016 0.000 0.969 40 Q CA 0.476 56.295 55.803 0.027 0.000 0.838 40 Q CB -0.151 28.608 28.738 0.034 0.000 0.900 40 Q HN 0.497 nan 8.270 nan 0.000 0.436 41 I N 0.000 120.578 120.570 0.013 0.000 2.984 41 I HA 0.000 4.170 4.170 0.000 0.000 0.288 41 I CA 0.000 61.305 61.300 0.008 0.000 1.566 41 I CB 0.000 38.005 38.000 0.008 0.000 1.214 41 I HN 0.000 nan 8.210 nan 0.000 0.494