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 1dlk_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL SGL 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 0.545 109.345 108.800 -0.000 0.000 2.187 2 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.261 2 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.261 2 G C -0.192 174.708 174.900 -0.000 0.000 1.000 2 G CA 0.556 45.656 45.100 -0.000 0.000 0.718 2 G HN 2.044 10.334 8.290 -0.000 0.000 0.519 3 V N 1.632 121.546 119.914 -0.000 0.000 2.439 3 V HA 0.381 4.501 4.120 -0.000 0.000 0.277 3 V C -1.635 174.459 176.094 -0.000 0.000 1.008 3 V CA -1.467 60.833 62.300 -0.000 0.000 0.846 3 V CB 1.629 33.452 31.823 -0.000 0.000 1.031 3 V HN 0.264 8.454 8.190 -0.000 0.000 0.441 4 P HA 0.349 4.769 4.420 -0.000 0.000 0.271 4 P C 0.831 178.131 177.300 -0.000 0.000 1.216 4 P CA -0.231 62.869 63.100 -0.000 0.000 0.776 4 P CB 1.376 33.076 31.700 -0.000 0.000 0.881 5 A N 2.966 125.786 122.820 -0.000 0.000 1.930 5 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 5 A C 1.056 178.640 177.584 -0.000 0.000 1.175 5 A CA 0.828 52.865 52.037 -0.000 0.000 0.627 5 A CB -0.635 18.365 19.000 -0.000 0.000 0.815 5 A HN 0.591 8.741 8.150 -0.000 0.000 0.443 6 I N 0.513 121.083 120.570 -0.000 0.000 2.307 6 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 6 I C 0.061 176.178 176.117 -0.000 0.000 1.021 6 I CA -0.328 60.972 61.300 -0.000 0.000 1.224 6 I CB 1.318 39.318 38.000 -0.000 0.000 1.376 6 I HN 0.261 8.471 8.210 -0.000 0.000 0.470 7 Q N 7.485 127.285 119.800 -0.000 0.000 2.274 7 Q HA 0.163 4.503 4.340 -0.000 0.000 0.280 7 Q C -2.030 173.970 176.000 -0.000 0.000 1.047 7 Q CA -1.406 54.397 55.803 -0.000 0.000 0.907 7 Q CB 0.640 29.378 28.738 -0.000 0.000 1.171 7 Q HN 0.340 8.610 8.270 -0.000 0.000 0.381 8 P HA 0.023 4.443 4.420 -0.000 0.000 0.268 8 P C -1.301 175.999 177.300 -0.000 0.000 1.205 8 P CA -0.069 63.031 63.100 -0.000 0.000 0.771 8 P CB 0.692 32.392 31.700 -0.000 0.000 0.858 9 V N 4.459 124.373 119.914 -0.000 0.000 2.376 9 V HA 0.322 4.442 4.120 -0.000 0.000 0.287 9 V C 0.154 176.248 176.094 -0.000 0.000 1.015 9 V CA -0.387 61.913 62.300 -0.000 0.000 0.834 9 V CB 0.917 32.740 31.823 -0.000 0.000 1.001 9 V HN 0.384 8.574 8.190 -0.000 0.000 0.428 10 L N 2.998 124.221 121.223 -0.000 0.000 2.342 10 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 10 L C 1.268 178.138 176.870 -0.000 0.000 1.008 10 L CA -0.171 54.669 54.840 -0.000 0.000 0.818 10 L CB 2.236 44.295 42.059 -0.000 0.000 1.296 10 L HN 0.530 8.760 8.230 -0.000 0.000 0.427 11 S N 0.830 116.530 115.700 -0.000 0.000 2.436 11 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 11 S C 1.481 176.081 174.600 -0.000 0.000 1.014 11 S CA 1.018 59.218 58.200 -0.000 0.000 0.950 11 S CB 0.047 63.247 63.200 -0.000 0.000 0.784 11 S HN 0.938 9.248 8.310 -0.000 0.000 0.504 12 G N 0.430 109.230 108.800 -0.000 0.000 3.189 12 G HA2 0.506 4.466 3.960 -0.000 0.000 0.225 12 G HA3 0.506 4.466 3.960 -0.000 0.000 0.225 12 G C 0.133 175.033 174.900 -0.000 0.000 1.159 12 G CA -0.099 45.001 45.100 -0.000 0.000 0.763 12 G HN 0.350 8.640 8.290 -0.000 0.000 0.549 13 L N 0.000 121.223 121.223 -0.000 0.000 0.000 13 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 13 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 13 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 13 L HN 0.000 8.230 8.230 -0.000 0.000 0.000