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 1ca0_1_F DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.454 109.254 108.800 -0.000 0.000 2.203 2 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.263 2 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.263 2 G C -0.182 174.718 174.900 -0.000 0.000 1.012 2 G CA 0.517 45.617 45.100 -0.000 0.000 0.749 2 G HN 2.046 10.336 8.290 -0.000 0.000 0.512 3 V N 0.977 120.891 119.914 -0.000 0.000 2.454 3 V HA 0.303 4.423 4.120 -0.000 0.000 0.267 3 V C -1.701 174.393 176.094 -0.000 0.000 0.993 3 V CA -1.427 60.873 62.300 -0.000 0.000 0.836 3 V CB 1.407 33.230 31.823 -0.000 0.000 1.055 3 V HN 0.216 8.406 8.190 -0.000 0.000 0.452 4 P HA 0.227 4.647 4.420 -0.000 0.000 0.264 4 P C 1.044 178.344 177.300 -0.000 0.000 1.193 4 P CA 0.153 63.253 63.100 -0.000 0.000 0.763 4 P CB 1.271 32.971 31.700 -0.000 0.000 0.810 5 A N 4.061 126.881 122.820 -0.000 0.000 1.902 5 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 5 A C 1.416 179.000 177.584 -0.000 0.000 1.181 5 A CA 1.146 53.183 52.037 -0.000 0.000 0.623 5 A CB -0.779 18.221 19.000 -0.000 0.000 0.818 5 A HN 0.523 8.673 8.150 -0.000 0.000 0.443 6 I N -1.950 118.620 120.570 -0.000 0.000 3.190 6 I HA 0.120 4.290 4.170 -0.000 0.000 0.163 6 I C 0.805 176.922 176.117 -0.000 0.000 1.480 6 I CA 0.058 61.358 61.300 -0.000 0.000 0.670 6 I CB -0.099 37.901 38.000 -0.000 0.000 1.887 6 I HN 0.424 8.634 8.210 -0.000 0.000 1.011 7 Q N 1.623 121.423 119.800 -0.000 0.000 2.313 7 Q HA 0.349 4.689 4.340 -0.000 0.000 0.260 7 Q C -2.735 173.265 176.000 -0.000 0.000 0.972 7 Q CA -1.414 54.389 55.803 -0.000 0.000 0.886 7 Q CB 2.343 31.081 28.738 -0.000 0.000 1.373 7 Q HN 0.298 8.568 8.270 -0.000 0.000 0.416 8 P HA 0.202 4.622 4.420 -0.000 0.000 0.292 8 P C -0.680 176.620 177.300 -0.000 0.000 1.326 8 P CA -0.366 62.734 63.100 -0.000 0.000 0.787 8 P CB 1.056 32.756 31.700 -0.000 0.000 0.903 9 V N 2.106 122.020 119.914 -0.000 0.000 2.328 9 V HA 0.292 4.412 4.120 -0.000 0.000 0.278 9 V C 0.105 176.199 176.094 -0.000 0.000 1.021 9 V CA -0.754 61.545 62.300 -0.000 0.000 0.838 9 V CB 1.197 33.020 31.823 -0.000 0.000 0.999 9 V HN 0.330 8.520 8.190 -0.000 0.000 0.447 10 L N 5.414 126.637 121.223 -0.000 0.000 2.719 10 L HA 0.627 4.967 4.340 -0.000 0.000 0.236 10 L C 0.425 177.295 176.870 -0.000 0.000 1.285 10 L CA 0.762 55.602 54.840 -0.000 0.000 1.222 10 L CB -1.473 40.586 42.059 -0.000 0.000 1.493 10 L HN 1.195 9.425 8.230 -0.000 0.000 0.415 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000