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 2gs0_1_B DATA FIRST_RESID 45 DATA SEQUENCE LSPDDIEQWF TEDP 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 45 L HA 0.000 4.349 4.340 0.014 0.000 0.249 45 L C 0.000 176.877 176.870 0.011 0.000 1.165 45 L CA 0.000 54.852 54.840 0.020 0.000 0.813 45 L CB 0.000 42.073 42.059 0.024 0.000 0.961 46 S N 0.146 115.856 115.700 0.017 0.000 2.638 46 S HA 0.453 4.924 4.470 0.003 0.000 0.302 46 S C -1.683 172.921 174.600 0.007 0.000 1.096 46 S CA -1.516 56.691 58.200 0.010 0.000 0.953 46 S CB 1.598 64.808 63.200 0.016 0.000 1.107 46 S HN -0.429 7.898 8.310 0.028 0.000 0.503 47 P HA -0.218 4.190 4.420 -0.020 0.000 0.216 47 P C 0.849 178.158 177.300 0.015 0.000 1.153 47 P CA 2.028 65.124 63.100 -0.006 0.000 0.858 47 P CB 0.077 31.771 31.700 -0.010 0.000 0.789 48 D N -5.164 115.251 120.400 0.026 0.000 2.221 48 D HA -0.269 4.594 4.640 0.046 -0.195 0.204 48 D C 2.149 178.499 176.300 0.083 0.000 0.982 48 D CA 2.785 56.813 54.000 0.048 0.000 0.857 48 D CB -0.917 39.907 40.800 0.040 0.000 0.934 48 D HN 0.204 8.575 8.370 0.019 0.011 0.475 49 D N -0.776 119.671 120.400 0.077 0.000 2.097 49 D HA -0.183 4.544 4.640 0.146 0.000 0.195 49 D C 2.130 178.533 176.300 0.172 0.000 0.989 49 D CA 2.803 56.878 54.000 0.125 0.000 0.827 49 D CB 0.105 40.963 40.800 0.097 0.000 0.966 49 D HN -0.235 8.008 8.370 0.051 0.157 0.456 50 I N -1.968 118.619 120.570 0.029 0.000 2.493 50 I HA -0.304 3.562 4.170 -0.506 0.000 0.254 50 I C 2.608 178.824 176.117 0.166 0.000 1.160 50 I CA 1.747 62.963 61.300 -0.140 0.000 1.445 50 I CB -0.862 37.012 38.000 -0.210 0.000 1.086 50 I HN -0.739 7.474 8.210 0.005 0.000 0.433 51 E N 0.015 120.343 120.200 0.214 0.000 2.150 51 E HA -0.337 4.248 4.350 0.391 0.000 0.193 51 E C 2.633 179.469 176.600 0.392 0.000 0.985 51 E CA 2.875 59.452 56.400 0.294 0.000 0.814 51 E CB -0.711 29.060 29.700 0.118 0.000 0.752 51 E HN -0.344 7.965 8.360 0.130 0.129 0.466 52 Q N -0.240 119.758 119.800 0.331 0.000 2.170 52 Q HA -0.294 4.173 4.340 0.211 0.000 0.203 52 Q C 1.754 177.945 176.000 0.318 0.000 0.976 52 Q CA 3.000 58.972 55.803 0.282 0.000 0.858 52 Q CB -0.164 28.708 28.738 0.224 0.000 0.907 52 Q HN -0.437 7.888 8.270 0.292 0.120 0.433 53 W N -1.231 120.102 121.300 0.054 0.000 2.350 53 W HA -0.280 4.329 4.660 -0.085 0.000 0.289 53 W C 1.687 178.099 176.519 -0.179 0.000 1.215 53 W CA 3.481 60.762 57.345 -0.106 0.000 1.236 53 W CB -0.509 28.810 29.460 -0.234 0.000 1.130 53 W HN -0.450 8.052 8.180 0.759 0.133 0.541 54 F N -3.787 116.298 119.950 0.226 0.000 2.416 54 F HA -0.113 4.489 4.527 0.124 0.000 0.296 54 F C 1.691 177.538 175.800 0.079 0.000 1.099 54 F CA 2.559 60.634 58.000 0.126 0.000 1.427 54 F CB -0.610 38.446 39.000 0.093 0.000 1.079 54 F HN -0.552 7.980 8.300 0.611 0.135 0.536 55 T N -1.277 113.426 114.554 0.250 0.000 2.851 55 T HA -0.123 4.308 4.350 0.135 0.000 0.262 55 T C 0.067 174.813 174.700 0.076 0.000 1.043 55 T CA 1.522 63.707 62.100 0.141 0.000 1.140 55 T CB 0.546 69.487 68.868 0.122 0.000 0.872 55 T HN -0.728 7.571 8.240 0.295 0.118 0.446 56 E N -0.658 119.570 120.200 0.047 0.000 5.391 56 E HA -0.288 4.031 4.350 -0.052 0.000 0.186 56 E C -1.464 175.131 176.600 -0.008 0.000 1.508 56 E CA 1.978 58.368 56.400 -0.016 0.000 2.573 56 E CB 0.120 29.799 29.700 -0.035 0.000 2.040 56 E HN 0.275 8.571 8.360 0.072 0.107 0.432 57 D N -0.549 119.836 120.400 -0.026 0.000 2.879 57 D HA 0.239 4.876 4.640 -0.005 0.000 0.236 57 D C -2.050 174.239 176.300 -0.019 0.000 1.171 57 D CA -1.622 52.368 54.000 -0.018 0.000 0.868 57 D CB 1.119 41.904 40.800 -0.024 0.000 1.598 57 D HN 0.036 8.379 8.370 -0.044 0.000 0.497 58 P HA 0.000 4.414 4.420 -0.010 0.000 0.216 58 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 58 P CB 0.000 31.698 31.700 -0.003 0.000 0.726