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 3o4l_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLCTLVAML 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 L N 0.346 121.569 121.223 -0.000 0.000 2.464 2 L HA 0.374 4.714 4.340 -0.000 0.000 0.264 2 L C 1.164 178.034 176.870 -0.000 0.000 1.199 2 L CA -0.543 54.297 54.840 -0.000 0.000 0.818 2 L CB 1.006 43.065 42.059 -0.000 0.000 1.102 2 L HN 0.635 8.865 8.230 -0.000 0.000 0.473 3 C N 0.952 120.252 119.300 -0.000 0.000 2.527 3 C HA 0.216 4.676 4.460 -0.000 0.000 0.396 3 C C 1.839 176.829 174.990 -0.000 0.000 1.289 3 C CA -0.076 58.942 59.018 -0.000 0.000 2.047 3 C CB 0.438 28.178 27.740 -0.000 0.000 2.568 3 C HN 0.961 9.191 8.230 -0.000 0.000 0.573 4 T N 3.476 118.030 114.554 -0.000 0.000 3.088 4 T HA 0.028 4.378 4.350 -0.000 0.000 0.259 4 T C 0.777 175.477 174.700 -0.000 0.000 1.122 4 T CA 0.150 62.250 62.100 -0.000 0.000 1.095 4 T CB -0.219 68.649 68.868 -0.000 0.000 0.930 4 T HN 0.682 8.922 8.240 -0.000 0.000 0.508 5 L N 2.806 124.029 121.223 -0.000 0.000 2.584 5 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 5 L C -0.772 176.098 176.870 -0.000 0.000 1.195 5 L CA -0.106 54.734 54.840 -0.000 0.000 0.920 5 L CB 0.526 42.585 42.059 -0.000 0.000 1.173 5 L HN 0.102 8.332 8.230 -0.000 0.000 0.489 6 V N 5.626 125.540 119.914 -0.000 0.000 2.311 6 V HA 0.531 4.651 4.120 -0.000 0.000 0.275 6 V C 0.216 176.310 176.094 -0.000 0.000 1.022 6 V CA -0.380 61.920 62.300 -0.000 0.000 0.830 6 V CB 1.135 32.958 31.823 -0.000 0.000 1.012 6 V HN 0.845 9.035 8.190 -0.000 0.000 0.452 7 A N 6.218 129.038 122.820 -0.000 0.000 2.522 7 A HA 0.798 5.118 4.320 -0.000 0.000 0.285 7 A C -0.632 176.952 177.584 -0.000 0.000 1.198 7 A CA -0.604 51.433 52.037 -0.000 0.000 0.742 7 A CB 0.834 19.834 19.000 -0.000 0.000 1.176 7 A HN 0.684 8.834 8.150 -0.000 0.000 0.444 8 M N 2.248 121.848 119.600 -0.000 0.000 2.228 8 M HA 0.306 4.786 4.480 -0.000 0.000 0.351 8 M C 0.254 176.554 176.300 -0.000 0.000 1.233 8 M CA -0.076 55.224 55.300 -0.000 0.000 1.129 8 M CB 0.073 32.673 32.600 -0.000 0.000 1.604 8 M HN 0.610 8.900 8.290 -0.000 0.000 0.457 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502