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 3diw_1_C DATA FIRST_RESID 773 DATA SEQUENCE QLAWFDTDL 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 773 Q HA 0.000 nan 4.340 nan 0.000 0.214 773 Q C 0.000 176.038 176.000 0.064 0.000 1.003 773 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 773 Q CB 0.000 28.759 28.738 0.036 0.000 1.108 774 L N 2.745 124.015 121.223 0.078 0.000 2.369 774 L HA 0.766 5.132 4.340 0.044 0.000 0.279 774 L C -0.199 176.765 176.870 0.156 0.000 1.108 774 L CA 0.413 55.322 54.840 0.115 0.000 0.852 774 L CB 0.578 42.710 42.059 0.123 0.000 1.169 774 L HN 0.362 nan 8.230 nan 0.000 0.452 775 A N 4.824 127.758 122.820 0.190 0.000 2.313 775 A HA 0.193 4.540 4.320 0.044 0.000 0.261 775 A C -0.877 176.916 177.584 0.349 0.000 1.090 775 A CA -0.512 51.670 52.037 0.240 0.000 0.807 775 A CB 0.012 19.133 19.000 0.200 0.000 1.055 775 A HN 0.828 nan 8.150 nan 0.000 0.492 776 W N 2.147 123.524 121.300 0.128 0.000 2.368 776 W HA 0.471 5.121 4.660 -0.015 0.000 0.316 776 W C -0.588 176.029 176.519 0.163 0.000 1.375 776 W CA 0.680 58.064 57.345 0.064 0.000 1.261 776 W CB 0.297 29.770 29.460 0.021 0.000 1.298 776 W HN 0.518 nan 8.180 nan 0.000 0.539 777 F N 3.975 123.786 119.950 -0.233 0.000 2.662 777 F HA 0.570 5.132 4.527 0.059 0.000 0.312 777 F C -1.060 174.515 175.800 -0.375 0.000 1.113 777 F CA -1.538 56.366 58.000 -0.159 0.000 0.951 777 F CB 1.027 39.984 39.000 -0.071 0.000 1.344 777 F HN 0.241 nan 8.300 nan 0.000 0.462 778 D N -0.140 120.252 120.400 -0.012 0.000 2.374 778 D HA 0.636 5.302 4.640 0.044 0.000 0.239 778 D C -1.056 175.284 176.300 0.068 0.000 0.991 778 D CA -0.509 53.408 54.000 -0.138 0.000 0.960 778 D CB 1.774 42.526 40.800 -0.079 0.000 1.284 778 D HN 0.855 nan 8.370 nan 0.000 0.512 779 T N -2.288 112.257 114.554 -0.015 0.000 2.893 779 T HA 0.458 4.834 4.350 0.044 0.000 0.293 779 T C -0.897 173.806 174.700 0.005 0.000 1.027 779 T CA -1.011 61.111 62.100 0.037 0.000 0.988 779 T CB 1.531 70.424 68.868 0.041 0.000 1.043 779 T HN 0.241 nan 8.240 nan 0.000 0.461 780 D N 2.025 122.436 120.400 0.018 0.000 2.256 780 D HA 0.602 5.269 4.640 0.044 0.000 0.250 780 D C -0.235 176.067 176.300 0.003 0.000 1.093 780 D CA -0.240 53.765 54.000 0.010 0.000 0.882 780 D CB 1.517 42.326 40.800 0.015 0.000 1.185 780 D HN 0.262 nan 8.370 nan 0.000 0.437 781 L N 0.000 121.223 121.223 -0.001 0.000 2.949 781 L HA 0.000 4.366 4.340 0.044 0.000 0.249 781 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 781 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 781 L HN 0.000 nan 8.230 nan 0.000 0.502