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 2zgx_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.232 176.300 -0.113 0.000 2.045 55 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 55 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 56 F N 2.581 122.531 119.950 -0.000 0.000 2.408 56 F HA 0.373 4.900 4.527 -0.000 0.000 0.344 56 F C 0.855 176.655 175.800 -0.000 0.000 1.112 56 F CA -0.627 57.373 58.000 -0.000 0.000 1.096 56 F CB 1.326 40.326 39.000 -0.000 0.000 1.129 56 F HN -0.215 8.085 8.300 -0.000 0.000 0.486 57 E N 2.428 122.710 120.200 0.136 0.000 2.465 57 E HA 0.200 4.550 4.350 0.001 0.000 0.260 57 E C 0.183 176.848 176.600 0.109 0.000 0.980 57 E CA -0.170 56.285 56.400 0.091 0.000 0.927 57 E CB 0.577 30.309 29.700 0.055 0.000 0.934 57 E HN 0.748 9.108 8.360 -0.000 0.000 0.459 58 E N 4.517 124.760 120.200 0.073 0.000 2.415 58 E HA 0.164 4.514 4.350 0.001 0.000 0.262 58 E C 0.304 176.931 176.600 0.045 0.000 1.038 58 E CA 0.452 56.885 56.400 0.055 0.000 0.921 58 E CB 0.119 29.841 29.700 0.037 0.000 0.950 58 E HN 0.527 8.887 8.360 -0.000 0.000 0.438 59 I N -1.595 118.994 120.570 0.033 0.000 2.793 59 I HA 0.706 4.876 4.170 0.001 0.000 0.313 59 I C -2.246 173.881 176.117 0.016 0.000 0.998 59 I CA -2.608 58.706 61.300 0.025 0.000 1.140 59 I CB 1.464 39.476 38.000 0.019 0.000 1.327 59 I HN 0.242 8.452 8.210 -0.000 0.000 0.491 60 P HA 0.153 4.573 4.420 -0.000 0.000 0.263 60 P C 0.774 178.077 177.300 0.005 0.000 1.195 60 P CA 0.424 63.529 63.100 0.009 0.000 0.762 60 P CB 0.685 32.389 31.700 0.008 0.000 0.799 61 E N 2.865 123.067 120.200 0.005 0.000 2.187 61 E HA -0.249 4.101 4.350 0.001 0.000 0.199 61 E C 0.712 177.312 176.600 0.000 0.000 1.004 61 E CA 1.660 58.061 56.400 0.002 0.000 0.813 61 E CB -1.093 28.609 29.700 0.003 0.000 0.736 61 E HN 0.811 9.171 8.360 -0.000 0.000 0.468 64 L N 0.000 121.219 121.223 -0.007 0.000 2.949 64 L HA 0.000 4.340 4.340 0.001 0.000 0.249 64 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 64 L HN 0.000 8.230 8.230 -0.000 0.000 0.502