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 1i7r_1_F DATA FIRST_RESID 1 DATA SEQUENCE FAPGFFPYL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.778 175.800 -0.036 0.000 0.967 1 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 1 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 2 A N 6.292 128.955 122.820 -0.261 0.000 2.351 2 A HA 0.761 5.081 4.320 -0.000 0.000 0.257 2 A C -2.347 175.050 177.584 -0.312 0.000 1.087 2 A CA -1.182 50.723 52.037 -0.221 0.000 0.798 2 A CB -0.166 18.711 19.000 -0.205 0.000 1.033 2 A HN 0.459 nan 8.150 nan 0.000 0.488 3 P HA 0.243 nan 4.420 nan 0.000 0.271 3 P C 0.351 177.322 177.300 -0.547 0.000 1.218 3 P CA 0.167 63.006 63.100 -0.435 0.000 0.780 3 P CB 0.813 32.066 31.700 -0.744 0.000 0.901 4 G N 1.403 109.880 108.800 -0.538 0.000 3.936 4 G HA2 0.441 4.401 3.960 -0.000 0.000 0.296 4 G HA3 0.441 4.401 3.960 -0.000 0.000 0.296 4 G C -0.562 173.756 174.900 -0.969 0.000 1.121 4 G CA -0.379 44.388 45.100 -0.556 0.000 0.899 4 G HN 0.469 nan 8.290 nan 0.000 0.542 5 F N -1.323 118.000 119.950 -1.045 0.000 2.539 5 F HA 0.764 5.291 4.527 0.000 0.000 0.318 5 F C -1.425 173.844 175.800 -0.885 0.000 1.135 5 F CA -3.152 54.293 58.000 -0.925 0.000 0.915 5 F CB 1.078 39.853 39.000 -0.375 0.000 1.176 5 F HN -0.097 nan 8.300 nan 0.000 0.440 6 F N 3.386 123.370 119.950 0.056 0.000 2.451 6 F HA 0.571 5.098 4.527 -0.000 0.000 0.367 6 F C -2.425 173.278 175.800 -0.162 0.000 1.100 6 F CA -1.987 55.952 58.000 -0.102 0.000 1.171 6 F CB 0.291 39.188 39.000 -0.173 0.000 1.405 6 F HN 0.280 nan 8.300 nan 0.000 0.482 7 P HA 0.311 nan 4.420 nan 0.000 0.276 7 P C -1.367 175.864 177.300 -0.116 0.000 1.252 7 P CA -0.549 62.563 63.100 0.019 0.000 0.802 7 P CB 0.901 32.661 31.700 0.100 0.000 1.035 8 Y N -0.820 119.532 120.300 0.087 0.000 2.409 8 Y HA 0.367 4.917 4.550 -0.000 0.000 0.339 8 Y C 0.908 176.837 175.900 0.048 0.000 1.033 8 Y CA -0.911 57.227 58.100 0.063 0.000 1.094 8 Y CB 1.091 39.582 38.460 0.052 0.000 1.210 8 Y HN 0.118 nan 8.280 nan 0.000 0.456 9 L N 0.000 121.339 121.223 0.193 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.911 54.840 0.118 0.000 0.813 9 L CB 0.000 42.109 42.059 0.083 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502