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 3cdg_1_P DATA FIRST_RESID 1 DATA SEQUENCE VMAPRTLFL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.088 176.094 -0.010 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2 M N 3.180 122.773 119.600 -0.012 0.000 2.242 2 M HA 0.854 5.334 4.480 -0.000 0.000 0.344 2 M C 0.768 177.057 176.300 -0.017 0.000 1.140 2 M CA 0.357 55.648 55.300 -0.015 0.000 1.160 2 M CB 0.964 33.553 32.600 -0.018 0.000 1.491 2 M HN 1.482 nan 8.290 nan 0.000 0.459 3 A N 3.694 126.503 122.820 -0.019 0.000 2.608 3 A HA 0.115 4.435 4.320 -0.000 0.000 0.239 3 A C -1.023 176.547 177.584 -0.024 0.000 1.018 3 A CA -0.792 51.233 52.037 -0.020 0.000 0.766 3 A CB -0.855 18.131 19.000 -0.023 0.000 0.928 3 A HN 0.869 nan 8.150 nan 0.000 0.512 4 P HA -0.139 nan 4.420 nan 0.000 0.213 4 P C 0.567 177.850 177.300 -0.029 0.000 1.170 4 P CA 1.293 64.380 63.100 -0.020 0.000 0.898 4 P CB 0.083 31.775 31.700 -0.014 0.000 0.787 5 R N -0.436 120.045 120.500 -0.031 0.000 2.604 5 R HA 0.460 4.800 4.340 -0.000 0.000 0.287 5 R C -0.312 175.953 176.300 -0.059 0.000 0.970 5 R CA -0.380 55.694 56.100 -0.044 0.000 0.946 5 R CB 1.418 31.702 30.300 -0.027 0.000 1.127 5 R HN -0.081 nan 8.270 nan 0.000 0.473 6 T N 2.304 116.800 114.554 -0.097 0.000 2.960 6 T HA 0.421 4.771 4.350 -0.000 0.000 0.279 6 T C -0.527 174.104 174.700 -0.115 0.000 1.171 6 T CA -0.745 61.290 62.100 -0.109 0.000 0.952 6 T CB 0.363 69.144 68.868 -0.145 0.000 2.127 6 T HN 0.428 nan 8.240 nan 0.000 0.573 7 L N 0.676 121.816 121.223 -0.139 0.000 2.436 7 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 7 L C -1.557 175.245 176.870 -0.113 0.000 0.974 7 L CA -0.776 54.014 54.840 -0.083 0.000 0.826 7 L CB 1.791 43.835 42.059 -0.025 0.000 1.291 7 L HN 0.583 nan 8.230 nan 0.000 0.406 8 F N 4.920 124.870 119.950 -0.000 0.000 2.423 8 F HA 0.276 4.803 4.527 -0.000 0.000 0.356 8 F C 0.681 176.481 175.800 -0.000 0.000 1.170 8 F CA -0.448 57.551 58.000 -0.000 0.000 1.163 8 F CB 0.535 39.535 39.000 -0.000 0.000 1.318 8 F HN 0.287 nan 8.300 nan 0.000 0.569 9 L N 0.000 121.326 121.223 0.171 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.906 54.840 0.109 0.000 0.813 9 L CB 0.000 42.099 42.059 0.067 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502