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 2q7i_1_B DATA FIRST_RESID 21 DATA SEQUENCE GAFQNLFQSV 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 21 G C 0.000 174.941 174.900 0.069 0.000 0.946 21 G CA 0.000 45.134 45.100 0.057 0.000 0.502 22 A N 0.645 123.513 122.820 0.080 0.000 1.873 22 A HA 0.213 4.534 4.320 0.000 0.000 0.215 22 A C 1.944 179.586 177.584 0.097 0.000 1.186 22 A CA 1.859 53.941 52.037 0.076 0.000 0.616 22 A CB -0.525 18.520 19.000 0.075 0.000 0.823 22 A HN 0.678 nan 8.150 nan 0.000 0.442 23 F N 0.548 120.514 119.950 0.028 0.000 2.075 23 F HA -0.219 4.308 4.527 0.001 0.000 0.297 23 F C 2.518 178.363 175.800 0.075 0.000 1.113 23 F CA 2.353 60.380 58.000 0.044 0.000 1.218 23 F CB -0.476 38.536 39.000 0.019 0.000 0.984 23 F HN 0.383 nan 8.300 nan 0.000 0.472 24 Q N 0.260 120.136 119.800 0.126 0.000 2.096 24 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 24 Q C 1.958 177.967 176.000 0.015 0.000 0.982 24 Q CA 2.017 57.854 55.803 0.057 0.000 0.850 24 Q CB -0.248 28.542 28.738 0.087 0.000 0.901 24 Q HN 0.390 nan 8.270 nan 0.000 0.422 25 N N 0.464 119.166 118.700 0.002 0.000 2.104 25 N HA -0.179 4.561 4.740 0.000 0.000 0.190 25 N C 1.660 177.139 175.510 -0.052 0.000 1.024 25 N CA 1.180 54.224 53.050 -0.010 0.000 0.853 25 N CB -0.441 38.045 38.487 -0.001 0.000 1.008 25 N HN 0.273 nan 8.380 nan 0.000 0.424 26 L N 0.013 121.169 121.223 -0.113 0.000 2.017 26 L HA -0.059 4.281 4.340 0.000 0.000 0.208 26 L C 2.079 178.836 176.870 -0.189 0.000 1.073 26 L CA 1.464 56.207 54.840 -0.161 0.000 0.745 26 L CB -0.933 40.997 42.059 -0.214 0.000 0.894 26 L HN 0.093 nan 8.230 nan 0.000 0.432 27 F N 0.315 119.992 119.950 -0.454 0.000 2.126 27 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 27 F C 2.443 178.140 175.800 -0.173 0.000 1.096 27 F CA 2.160 59.939 58.000 -0.368 0.000 1.255 27 F CB -0.208 38.543 39.000 -0.414 0.000 0.997 27 F HN 0.252 nan 8.300 nan 0.000 0.479 28 Q N -0.690 119.133 119.800 0.038 0.000 2.311 28 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 28 Q C 2.188 178.140 176.000 -0.080 0.000 0.954 28 Q CA 1.214 57.015 55.803 -0.002 0.000 0.885 28 Q CB -0.127 28.654 28.738 0.072 0.000 0.963 28 Q HN 0.503 nan 8.270 nan 0.000 0.471 29 S N -1.137 114.508 115.700 -0.093 0.000 2.562 29 S HA 0.139 4.609 4.470 0.000 0.000 0.221 29 S C 0.626 175.160 174.600 -0.109 0.000 0.975 29 S CA -0.111 58.038 58.200 -0.084 0.000 0.918 29 S CB 0.098 63.258 63.200 -0.067 0.000 0.772 29 S HN 0.125 nan 8.310 nan 0.000 0.531 30 V N 0.000 119.813 119.914 -0.169 0.000 2.409 30 V HA 0.000 4.120 4.120 0.000 0.000 0.244 30 V CA 0.000 62.193 62.300 -0.179 0.000 1.235 30 V CB 0.000 31.724 31.823 -0.164 0.000 1.184 30 V HN 0.000 nan 8.190 nan 0.000 0.556