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 1f4v_1_F DATA FIRST_RESID 3 DATA SEQUENCE DSILSQAEID ALLN 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 3 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 3 D C 0.000 176.300 176.300 -0.000 0.000 2.045 3 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 3 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4 S N 0.489 116.189 115.700 -0.000 0.000 3.590 4 S HA -0.172 4.298 4.470 -0.000 0.000 0.527 4 S C -0.394 174.206 174.600 -0.000 0.000 0.745 4 S CA 0.196 58.396 58.200 -0.000 0.000 1.392 4 S CB -1.420 61.780 63.200 -0.000 0.000 0.906 4 S HN 0.310 8.620 8.310 -0.000 0.000 0.760 5 I N 4.743 125.313 120.570 -0.000 0.000 2.412 5 I HA 0.484 4.654 4.170 -0.000 0.000 0.296 5 I C 0.406 176.523 176.117 -0.000 0.000 0.987 5 I CA -0.879 60.420 61.300 -0.000 0.000 1.180 5 I CB 1.547 39.547 38.000 -0.000 0.000 1.340 5 I HN 0.374 8.584 8.210 -0.000 0.000 0.455 6 L N 5.009 126.232 121.223 -0.000 0.000 2.322 6 L HA 0.421 4.761 4.340 -0.000 0.000 0.279 6 L C 0.554 177.424 176.870 -0.000 0.000 1.036 6 L CA -0.511 54.329 54.840 -0.000 0.000 0.807 6 L CB 1.759 43.818 42.059 -0.000 0.000 1.226 6 L HN 0.679 8.909 8.230 -0.000 0.000 0.433 7 S N 0.733 116.433 115.700 -0.000 0.000 2.614 7 S HA 0.069 4.539 4.470 -0.000 0.000 0.265 7 S C 0.632 175.232 174.600 -0.000 0.000 1.303 7 S CA -0.476 57.724 58.200 -0.000 0.000 1.000 7 S CB 1.504 64.704 63.200 -0.000 0.000 0.935 7 S HN 0.657 8.967 8.310 -0.000 0.000 0.551 8 Q N 1.214 121.014 119.800 -0.000 0.000 2.181 8 Q HA -0.053 4.287 4.340 -0.000 0.000 0.205 8 Q C 2.059 178.059 176.000 -0.000 0.000 0.980 8 Q CA 2.214 58.017 55.803 -0.000 0.000 0.862 8 Q CB -1.021 27.717 28.738 -0.000 0.000 0.905 8 Q HN 0.913 9.183 8.270 -0.000 0.000 0.429 9 A N 0.257 123.077 122.820 -0.000 0.000 1.898 9 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 9 A C 1.900 179.484 177.584 -0.000 0.000 1.181 9 A CA 1.497 53.534 52.037 -0.000 0.000 0.620 9 A CB -0.512 18.488 19.000 -0.000 0.000 0.819 9 A HN 0.545 8.695 8.150 -0.000 0.000 0.442 10 E N -0.260 119.940 120.200 -0.000 0.000 2.150 10 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 10 E C 1.814 178.414 176.600 -0.000 0.000 0.985 10 E CA 1.052 57.452 56.400 -0.000 0.000 0.814 10 E CB -0.266 29.434 29.700 -0.000 0.000 0.752 10 E HN 0.692 9.052 8.360 -0.000 0.000 0.466 11 I N 1.585 122.155 120.570 -0.000 0.000 2.252 11 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 11 I C 1.691 177.808 176.117 -0.000 0.000 1.102 11 I CA 0.852 62.152 61.300 -0.000 0.000 1.385 11 I CB -0.201 37.799 38.000 -0.000 0.000 1.064 11 I HN -0.001 8.209 8.210 -0.000 0.000 0.414 12 D N 1.359 121.759 120.400 -0.000 0.000 2.149 12 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 12 D C 2.258 178.558 176.300 -0.000 0.000 0.990 12 D CA 1.474 55.474 54.000 -0.000 0.000 0.839 12 D CB -0.205 40.595 40.800 -0.000 0.000 0.948 12 D HN 0.347 8.717 8.370 -0.000 0.000 0.460 13 A N 0.942 123.762 122.820 -0.000 0.000 1.892 13 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 13 A C 2.235 179.819 177.584 -0.000 0.000 1.188 13 A CA 1.866 53.903 52.037 -0.000 0.000 0.631 13 A CB -0.722 18.278 19.000 -0.000 0.000 0.822 13 A HN 0.433 8.583 8.150 -0.000 0.000 0.447 14 L N -4.888 116.335 121.223 -0.000 0.000 2.664 14 L HA 0.493 4.833 4.340 -0.000 0.000 0.233 14 L C 1.460 178.330 176.870 -0.000 0.000 1.113 14 L CA 0.214 55.054 54.840 -0.000 0.000 0.896 14 L CB 0.189 42.248 42.059 -0.000 0.000 1.163 14 L HN 0.164 8.394 8.230 -0.000 0.000 0.497 15 L N -0.752 120.471 121.223 -0.000 0.000 2.803 15 L HA 0.379 4.719 4.340 -0.000 0.000 0.246 15 L C 0.369 177.239 176.870 -0.000 0.000 1.100 15 L CA -0.055 54.785 54.840 -0.000 0.000 0.919 15 L CB 0.410 42.469 42.059 -0.000 0.000 1.285 15 L HN 0.245 8.475 8.230 -0.000 0.000 0.522 16 N N 0.000 118.700 118.700 -0.000 0.000 1.763 16 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 16 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 16 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 16 N HN 0.000 8.380 8.380 -0.000 0.000 0.667