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 2zfr_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEE 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 54 G C 0.000 174.995 174.900 0.158 0.000 0.946 54 G CA 0.000 45.192 45.100 0.154 0.000 0.502 55 D N 0.111 120.634 120.400 0.205 0.000 2.363 55 D HA 0.183 4.823 4.640 -0.001 0.000 0.220 55 D C -0.025 176.211 176.300 -0.106 0.000 0.994 55 D CA -0.203 53.805 54.000 0.012 0.000 0.890 55 D CB -0.112 40.639 40.800 -0.081 0.000 0.906 55 D HN 0.142 nan 8.370 nan 0.000 0.530 56 F N 1.446 121.396 119.950 -0.000 0.000 2.404 56 F HA 0.249 4.776 4.527 -0.000 0.000 0.345 56 F C 0.935 176.735 175.800 -0.000 0.000 1.110 56 F CA -0.958 57.042 58.000 -0.000 0.000 1.130 56 F CB 0.839 39.839 39.000 -0.000 0.000 1.129 56 F HN -0.199 nan 8.300 nan 0.000 0.500 57 E N 2.148 122.419 120.200 0.119 0.000 2.452 57 E HA 0.199 4.548 4.350 -0.001 0.000 0.261 57 E C 0.092 176.763 176.600 0.119 0.000 0.987 57 E CA -0.135 56.319 56.400 0.089 0.000 0.926 57 E CB 0.578 30.308 29.700 0.049 0.000 0.934 57 E HN 0.728 nan 8.360 nan 0.000 0.452 58 E N 4.180 124.426 120.200 0.077 0.000 2.415 58 E HA 0.211 4.560 4.350 -0.001 0.000 0.263 58 E C 0.094 176.722 176.600 0.047 0.000 0.995 58 E CA 0.379 56.814 56.400 0.058 0.000 0.915 58 E CB -0.166 29.557 29.700 0.038 0.000 0.951 58 E HN 0.511 nan 8.360 nan 0.000 0.449 59 I N -0.684 119.908 120.570 0.037 0.000 2.797 59 I HA 0.656 4.825 4.170 -0.001 0.000 0.310 59 I C -2.152 173.975 176.117 0.017 0.000 0.990 59 I CA -2.586 58.731 61.300 0.028 0.000 1.228 59 I CB 1.096 39.109 38.000 0.022 0.000 1.406 59 I HN 0.229 nan 8.210 nan 0.000 0.534 60 P HA 0.162 nan 4.420 nan 0.000 0.262 60 P C 0.774 178.077 177.300 0.006 0.000 1.199 60 P CA 0.410 63.516 63.100 0.010 0.000 0.763 60 P CB 0.703 32.409 31.700 0.009 0.000 0.790 61 E N 2.973 123.176 120.200 0.005 0.000 2.208 61 E HA -0.271 4.078 4.350 -0.001 0.000 0.202 61 E C 0.887 177.487 176.600 0.001 0.000 1.014 61 E CA 1.813 58.214 56.400 0.003 0.000 0.819 61 E CB -1.035 28.667 29.700 0.003 0.000 0.735 61 E HN 0.821 nan 8.360 nan 0.000 0.469 62 E N 0.000 120.201 120.200 0.002 0.000 2.725 62 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 62 E CA 0.000 56.400 56.400 0.001 0.000 0.976 62 E CB 0.000 29.701 29.700 0.002 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440