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 2bvx_1_I DATA FIRST_RESID 9 DATA SEQUENCE GDFEEIPEEX L 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.979 174.900 0.132 0.000 0.946 9 G CA 0.000 45.181 45.100 0.136 0.000 0.502 10 D N -0.519 119.993 120.400 0.186 0.000 2.479 10 D HA 0.287 4.927 4.640 0.000 0.000 0.221 10 D C 0.925 177.225 176.300 -0.001 0.000 1.104 10 D CA -0.346 53.675 54.000 0.036 0.000 0.849 10 D CB 0.140 40.897 40.800 -0.071 0.000 1.072 10 D HN 0.189 nan 8.370 nan 0.000 0.502 11 F N 1.508 121.458 119.950 -0.000 0.000 2.050 11 F HA 0.325 4.851 4.527 -0.000 0.000 0.254 11 F C 1.192 176.992 175.800 -0.000 0.000 1.096 11 F CA -0.326 57.674 58.000 -0.000 0.000 1.215 11 F CB -0.075 38.925 39.000 -0.000 0.000 1.757 11 F HN -0.170 nan 8.300 nan 0.000 0.510 12 E N -0.437 119.910 120.200 0.245 0.000 2.235 12 E HA 0.197 4.547 4.350 0.000 0.000 0.265 12 E C -1.274 175.383 176.600 0.095 0.000 0.940 12 E CA -0.749 55.724 56.400 0.122 0.000 0.819 12 E CB 0.992 30.745 29.700 0.088 0.000 1.206 12 E HN 0.236 nan 8.360 nan 0.000 0.409 13 E N 2.049 122.284 120.200 0.058 0.000 2.257 13 E HA 0.161 4.511 4.350 0.000 0.000 0.278 13 E C -0.514 176.101 176.600 0.026 0.000 1.049 13 E CA -0.196 56.226 56.400 0.037 0.000 0.876 13 E CB 0.576 30.292 29.700 0.027 0.000 1.035 13 E HN 0.326 nan 8.360 nan 0.000 0.419 14 I N 5.511 126.090 120.570 0.014 0.000 2.440 14 I HA 0.141 4.311 4.170 0.000 0.000 0.294 14 I C -1.802 174.317 176.117 0.003 0.000 0.995 14 I CA -2.296 59.008 61.300 0.007 0.000 1.306 14 I CB 0.321 38.318 38.000 -0.005 0.000 1.407 14 I HN 0.246 nan 8.210 nan 0.000 0.501 15 P HA 0.040 nan 4.420 nan 0.000 0.264 15 P C 0.204 177.503 177.300 -0.002 0.000 1.193 15 P CA -0.031 63.070 63.100 0.002 0.000 0.763 15 P CB 0.551 32.253 31.700 0.002 0.000 0.810 16 E N 2.048 122.247 120.200 -0.002 0.000 2.086 16 E HA -0.247 4.103 4.350 0.000 0.000 0.200 16 E C 0.857 177.454 176.600 -0.005 0.000 1.012 16 E CA 1.121 57.519 56.400 -0.004 0.000 0.812 16 E CB -0.290 29.408 29.700 -0.003 0.000 0.743 16 E HN 0.727 nan 8.360 nan 0.000 0.453 19 L N 0.000 121.215 121.223 -0.013 0.000 0.000 19 L HA 0.000 4.340 4.340 0.000 0.000 0.000 19 L CA 0.000 54.831 54.840 -0.016 0.000 0.000 19 L CB 0.000 42.050 42.059 -0.015 0.000 0.000 19 L HN 0.000 nan 8.230 nan 0.000 0.000