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 3jxt_1_D DATA FIRST_RESID 102 DATA SEQUENCE RTTPV 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 102 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 102 R C 0.000 176.300 176.300 -0.000 0.000 0.893 102 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 102 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 103 T N -0.055 114.499 114.554 -0.000 0.000 2.906 103 T HA 0.627 4.977 4.350 -0.000 0.000 0.295 103 T C -0.790 173.910 174.700 -0.000 0.000 1.061 103 T CA -0.711 61.389 62.100 -0.000 0.000 1.000 103 T CB 2.131 70.999 68.868 -0.000 0.000 1.103 103 T HN 0.423 8.663 8.240 -0.000 0.000 0.486 104 T N 3.377 117.931 114.554 -0.000 0.000 2.809 104 T HA 0.609 4.959 4.350 -0.000 0.000 0.284 104 T C -2.562 172.138 174.700 -0.000 0.000 0.992 104 T CA -0.835 61.265 62.100 -0.000 0.000 0.957 104 T CB 1.030 69.898 68.868 -0.000 0.000 0.942 104 T HN 0.614 8.854 8.240 -0.000 0.000 0.439 105 P HA 0.397 4.817 4.420 -0.000 0.000 0.271 105 P C -0.544 176.756 177.300 -0.000 0.000 1.220 105 P CA -0.466 62.633 63.100 -0.000 0.000 0.768 105 P CB 0.463 32.163 31.700 -0.000 0.000 0.848 106 V N 0.000 119.914 119.914 -0.000 0.000 0.000 106 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 106 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 106 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 106 V HN 0.000 8.190 8.190 -0.000 0.000 0.000