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 4cha_1_A 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 0.434 109.234 108.800 -0.000 0.000 2.258 2 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.274 2 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.274 2 G C -0.183 174.717 174.900 -0.000 0.000 1.021 2 G CA 0.565 45.665 45.100 -0.000 0.000 0.798 2 G HN 2.001 10.291 8.290 -0.000 0.000 0.507 3 V N 1.273 121.187 119.914 -0.000 0.000 2.327 3 V HA 0.331 4.452 4.120 -0.000 0.000 0.272 3 V C -1.562 174.532 176.094 -0.000 0.000 1.019 3 V CA -1.483 60.817 62.300 -0.000 0.000 0.814 3 V CB 1.412 33.235 31.823 -0.000 0.000 1.040 3 V HN 0.249 8.439 8.190 -0.000 0.000 0.440 4 P HA 0.301 4.721 4.420 -0.000 0.000 0.268 4 P C 0.933 178.233 177.300 -0.000 0.000 1.205 4 P CA -0.097 63.003 63.100 -0.000 0.000 0.771 4 P CB 1.229 32.928 31.700 -0.000 0.000 0.858 5 A N 3.222 126.042 122.820 -0.000 0.000 1.898 5 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 5 A C 0.999 178.583 177.584 -0.000 0.000 1.181 5 A CA 0.941 52.978 52.037 -0.000 0.000 0.620 5 A CB -0.732 18.268 19.000 -0.000 0.000 0.819 5 A HN 0.592 8.742 8.150 -0.000 0.000 0.442 6 I N 1.385 121.955 120.570 -0.000 0.000 2.287 6 I HA 0.104 4.274 4.170 -0.000 0.000 0.290 6 I C -0.439 175.678 176.117 -0.000 0.000 1.069 6 I CA -0.288 61.011 61.300 -0.000 0.000 1.237 6 I CB 1.088 39.088 38.000 -0.000 0.000 1.418 6 I HN 0.322 8.532 8.210 -0.000 0.000 0.481 7 Q N 7.420 127.220 119.800 -0.000 0.000 2.311 7 Q HA 0.216 4.556 4.340 -0.000 0.000 0.272 7 Q C -1.975 174.025 176.000 -0.000 0.000 1.012 7 Q CA -1.662 54.141 55.803 -0.000 0.000 0.891 7 Q CB 0.068 28.806 28.738 -0.000 0.000 1.201 7 Q HN 0.376 8.646 8.270 -0.000 0.000 0.391 8 P HA 0.068 4.488 4.420 -0.000 0.000 0.269 8 P C -0.934 176.366 177.300 -0.000 0.000 1.215 8 P CA -0.265 62.835 63.100 -0.000 0.000 0.780 8 P CB 0.704 32.404 31.700 -0.000 0.000 0.898 9 V N 4.827 124.741 119.914 -0.000 0.000 2.604 9 V HA 0.287 4.407 4.120 -0.000 0.000 0.305 9 V C 0.538 176.632 176.094 -0.000 0.000 1.043 9 V CA -0.872 61.428 62.300 -0.000 0.000 0.888 9 V CB 1.014 32.837 31.823 -0.000 0.000 0.995 9 V HN 0.707 8.897 8.190 -0.000 0.000 0.429 10 L N 5.317 126.540 121.223 -0.000 0.000 3.976 10 L HA -0.175 4.165 4.340 -0.000 0.000 0.418 10 L C -0.267 176.603 176.870 -0.000 0.000 1.177 10 L CA 1.928 56.768 54.840 -0.000 0.000 0.968 10 L CB -1.439 40.620 42.059 -0.000 0.000 1.933 10 L HN 0.838 9.068 8.230 -0.000 0.000 0.976 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