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 8gch_1_E 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 0.126 108.926 108.800 -0.000 0.000 2.186 2 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.266 2 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.266 2 G C -0.137 174.763 174.900 -0.000 0.000 0.982 2 G CA 0.597 45.697 45.100 -0.000 0.000 0.670 2 G HN 2.008 10.298 8.290 -0.000 0.000 0.533 3 V N 1.719 121.633 119.914 -0.000 0.000 2.305 3 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 3 V C -1.484 174.610 176.094 -0.000 0.000 1.020 3 V CA -1.572 60.728 62.300 -0.000 0.000 0.811 3 V CB 1.267 33.090 31.823 -0.000 0.000 1.031 3 V HN 0.207 8.397 8.190 -0.000 0.000 0.439 4 P HA 0.231 4.651 4.420 -0.000 0.000 0.266 4 P C 0.938 178.238 177.300 -0.000 0.000 1.195 4 P CA -0.025 63.075 63.100 -0.000 0.000 0.768 4 P CB 1.096 32.796 31.700 -0.000 0.000 0.838 5 A N 3.436 126.256 122.820 -0.000 0.000 1.930 5 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 5 A C 0.988 178.572 177.584 -0.000 0.000 1.175 5 A CA 0.941 52.978 52.037 -0.000 0.000 0.627 5 A CB -0.608 18.392 19.000 -0.000 0.000 0.815 5 A HN 0.588 8.738 8.150 -0.000 0.000 0.443 6 I N 0.662 121.232 120.570 -0.000 0.000 2.306 6 I HA 0.139 4.309 4.170 -0.000 0.000 0.288 6 I C 0.154 176.271 176.117 -0.000 0.000 1.036 6 I CA -0.299 61.001 61.300 -0.000 0.000 1.221 6 I CB 1.141 39.141 38.000 -0.000 0.000 1.385 6 I HN 0.322 8.532 8.210 -0.000 0.000 0.472 7 Q N 8.310 128.110 119.800 -0.000 0.000 2.289 7 Q HA 0.201 4.541 4.340 -0.000 0.000 0.273 7 Q C -2.064 173.936 176.000 -0.000 0.000 1.029 7 Q CA -1.407 54.396 55.803 -0.000 0.000 0.896 7 Q CB 0.864 29.602 28.738 -0.000 0.000 1.182 7 Q HN 0.360 8.630 8.270 -0.000 0.000 0.385 8 P HA 0.045 4.465 4.420 -0.000 0.000 0.275 8 P C -1.219 176.081 177.300 -0.000 0.000 1.228 8 P CA -0.264 62.836 63.100 -0.000 0.000 0.786 8 P CB 1.082 32.782 31.700 -0.000 0.000 0.927 9 V N 4.291 124.205 119.914 -0.000 0.000 2.376 9 V HA 0.270 4.390 4.120 -0.000 0.000 0.287 9 V C -0.658 175.436 176.094 -0.000 0.000 1.015 9 V CA -0.844 61.456 62.300 -0.000 0.000 0.834 9 V CB 0.863 32.686 31.823 -0.000 0.000 1.001 9 V HN 0.250 8.440 8.190 -0.000 0.000 0.428 10 L N 6.135 127.358 121.223 -0.000 0.000 2.439 10 L HA 0.952 5.292 4.340 -0.000 0.000 0.261 10 L C 0.676 177.546 176.870 -0.000 0.000 1.153 10 L CA 1.584 56.424 54.840 -0.000 0.000 0.808 10 L CB 1.105 43.164 42.059 -0.000 0.000 1.126 10 L HN 1.100 9.330 8.230 -0.000 0.000 0.460 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