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_C 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 0.000 175.777 175.800 -0.038 0.000 0.967 1 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 1 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 2 A N 6.412 129.085 122.820 -0.244 0.000 2.340 2 A HA 0.761 5.052 4.320 -0.047 0.000 0.268 2 A C -2.333 175.067 177.584 -0.308 0.000 1.100 2 A CA -1.208 50.701 52.037 -0.214 0.000 0.803 2 A CB -0.157 18.725 19.000 -0.195 0.000 1.043 2 A HN 0.465 nan 8.150 nan 0.000 0.488 3 P HA 0.209 nan 4.420 nan 0.000 0.269 3 P C 0.413 177.379 177.300 -0.556 0.000 1.209 3 P CA 0.214 63.043 63.100 -0.451 0.000 0.776 3 P CB 0.721 31.955 31.700 -0.778 0.000 0.876 4 G N 1.183 109.648 108.800 -0.558 0.000 3.805 4 G HA2 0.430 4.362 3.960 -0.047 0.000 0.290 4 G HA3 0.430 4.362 3.960 -0.047 0.000 0.290 4 G C -0.513 173.808 174.900 -0.965 0.000 1.077 4 G CA -0.374 44.398 45.100 -0.548 0.000 0.852 4 G HN 0.471 nan 8.290 nan 0.000 0.531 5 F N -1.337 117.994 119.950 -1.032 0.000 2.539 5 F HA 0.761 5.290 4.527 0.004 0.000 0.318 5 F C -1.346 173.896 175.800 -0.929 0.000 1.135 5 F CA -3.142 54.295 58.000 -0.938 0.000 0.915 5 F CB 1.090 39.861 39.000 -0.382 0.000 1.176 5 F HN -0.101 nan 8.300 nan 0.000 0.440 6 F N 3.299 123.279 119.950 0.050 0.000 2.453 6 F HA 0.557 5.041 4.527 -0.071 0.000 0.358 6 F C -2.399 173.294 175.800 -0.179 0.000 1.129 6 F CA -1.984 55.952 58.000 -0.107 0.000 1.200 6 F CB 0.175 39.067 39.000 -0.179 0.000 1.431 6 F HN 0.280 nan 8.300 nan 0.000 0.503 7 P HA 0.292 nan 4.420 nan 0.000 0.276 7 P C -1.341 175.882 177.300 -0.127 0.000 1.252 7 P CA -0.516 62.586 63.100 0.004 0.000 0.802 7 P CB 0.894 32.648 31.700 0.090 0.000 1.035 8 Y N -0.894 119.458 120.300 0.087 0.000 2.409 8 Y HA 0.359 4.892 4.550 -0.028 0.000 0.339 8 Y C 0.934 176.863 175.900 0.048 0.000 1.033 8 Y CA -0.958 57.181 58.100 0.064 0.000 1.094 8 Y CB 1.155 39.646 38.460 0.053 0.000 1.210 8 Y HN 0.119 nan 8.280 nan 0.000 0.456 9 L N 0.000 121.341 121.223 0.197 0.000 2.949 9 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 9 L CA 0.000 54.913 54.840 0.122 0.000 0.813 9 L CB 0.000 42.111 42.059 0.087 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502