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 3i6g_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLMWLSYFV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.848 174.900 -0.087 0.000 0.946 0 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 1 L N 2.099 123.229 121.223 -0.155 0.000 2.479 1 L HA 0.391 4.731 4.340 -0.000 0.000 0.270 1 L C 1.598 178.343 176.870 -0.208 0.000 1.236 1 L CA -0.412 54.316 54.840 -0.187 0.000 0.823 1 L CB 0.697 42.603 42.059 -0.255 0.000 1.098 1 L HN 0.750 nan 8.230 nan 0.000 0.500 2 M N -0.601 118.910 119.600 -0.149 0.000 2.242 2 M HA 0.086 4.566 4.480 -0.000 0.000 0.344 2 M C -0.153 176.050 176.300 -0.162 0.000 1.140 2 M CA 0.164 55.415 55.300 -0.082 0.000 1.160 2 M CB 0.706 33.304 32.600 -0.004 0.000 1.491 2 M HN 0.481 nan 8.290 nan 0.000 0.459 3 W N 2.178 123.449 121.300 -0.050 0.000 3.003 3 W HA 0.261 4.921 4.660 -0.000 0.000 0.257 3 W C 0.010 176.455 176.519 -0.123 0.000 1.308 3 W CA -0.477 56.828 57.345 -0.068 0.000 1.529 3 W CB 0.210 29.645 29.460 -0.042 0.000 1.115 3 W HN 0.528 nan 8.180 nan 0.000 0.659 4 L N 0.194 121.429 121.223 0.020 0.000 2.276 4 L HA 0.553 4.893 4.340 -0.000 0.000 0.286 4 L C 0.197 176.718 176.870 -0.580 0.000 1.061 4 L CA -0.543 54.155 54.840 -0.237 0.000 0.807 4 L CB 0.887 42.849 42.059 -0.161 0.000 1.177 4 L HN -0.367 nan 8.230 nan 0.000 0.429 5 S N 1.864 117.171 115.700 -0.655 0.000 2.509 5 S HA 0.728 5.198 4.470 -0.000 0.000 0.297 5 S C -0.967 173.089 174.600 -0.906 0.000 1.118 5 S CA -0.477 57.320 58.200 -0.671 0.000 1.074 5 S CB 0.947 63.898 63.200 -0.415 0.000 1.038 5 S HN 0.483 nan 8.310 nan 0.000 0.498 6 Y N 0.513 120.661 120.300 -0.253 0.000 2.433 6 Y HA 0.515 5.064 4.550 -0.001 0.000 0.337 6 Y C -0.929 174.820 175.900 -0.251 0.000 1.026 6 Y CA -1.076 56.943 58.100 -0.134 0.000 1.037 6 Y CB 1.121 39.557 38.460 -0.039 0.000 1.245 6 Y HN 0.525 nan 8.280 nan 0.000 0.443 7 F N 2.393 122.436 119.950 0.156 0.000 2.421 7 F HA 0.532 5.059 4.527 0.000 0.000 0.337 7 F C 0.623 176.468 175.800 0.075 0.000 1.105 7 F CA -1.110 56.942 58.000 0.086 0.000 1.049 7 F CB 1.064 40.098 39.000 0.057 0.000 1.139 7 F HN 0.320 nan 8.300 nan 0.000 0.479 8 V N 0.000 120.038 119.914 0.207 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.379 62.300 0.131 0.000 1.235 8 V CB 0.000 31.875 31.823 0.087 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556