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 3ixa_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.888 176.870 0.030 0.000 1.165 1 L CA 0.000 54.849 54.840 0.015 0.000 0.813 1 L CB 0.000 42.069 42.059 0.016 0.000 0.961 2 L N 3.302 124.538 121.223 0.022 0.000 2.473 2 L HA 0.234 4.577 4.340 0.005 0.000 0.268 2 L C 0.021 176.945 176.870 0.090 0.000 1.215 2 L CA -0.044 54.824 54.840 0.046 0.000 0.823 2 L CB 0.210 42.274 42.059 0.009 0.000 1.099 2 L HN 0.551 nan 8.230 nan 0.000 0.483 3 F N 0.640 120.560 119.950 -0.051 0.000 2.529 3 F HA 0.204 4.734 4.527 0.004 0.000 0.365 3 F C 1.116 176.828 175.800 -0.147 0.000 1.102 3 F CA -0.725 57.240 58.000 -0.058 0.000 1.271 3 F CB 1.093 40.082 39.000 -0.019 0.000 1.120 3 F HN 0.431 nan 8.300 nan 0.000 0.579 4 G N 4.416 112.810 108.800 -0.676 0.000 2.777 4 G HA2 -0.107 3.856 3.960 0.005 0.000 0.211 4 G HA3 -0.107 3.856 3.960 0.005 0.000 0.211 4 G C -0.334 173.643 174.900 -1.539 0.000 1.149 4 G CA 0.213 44.684 45.100 -1.048 0.000 0.785 4 G HN 0.586 nan 8.290 nan 0.000 0.536 5 Y N 1.255 120.726 120.300 -1.382 0.000 2.470 5 Y HA 0.320 4.872 4.550 0.003 0.000 0.352 5 Y C -2.210 173.312 175.900 -0.628 0.000 0.967 5 Y CA -2.876 54.690 58.100 -0.891 0.000 1.121 5 Y CB 0.837 38.935 38.460 -0.602 0.000 1.149 5 Y HN -0.009 nan 8.280 nan 0.000 0.641 6 P HA 0.181 nan 4.420 nan 0.000 0.271 6 P C -0.277 176.987 177.300 -0.060 0.000 1.216 6 P CA 0.110 63.217 63.100 0.012 0.000 0.776 6 P CB 2.328 34.037 31.700 0.015 0.000 0.881 7 V N 3.674 123.588 119.914 0.000 0.000 2.769 7 V HA 0.264 4.387 4.120 0.005 0.000 0.312 7 V C -0.018 176.056 176.094 -0.033 0.000 1.061 7 V CA -0.897 61.343 62.300 -0.099 0.000 0.931 7 V CB 1.275 33.103 31.823 0.008 0.000 1.010 7 V HN 0.435 nan 8.190 nan 0.000 0.433 8 Y N 2.372 122.701 120.300 0.048 0.000 2.702 8 Y HA 0.212 4.763 4.550 0.002 0.000 0.336 8 Y C 1.016 176.938 175.900 0.037 0.000 1.235 8 Y CA -0.256 57.866 58.100 0.037 0.000 1.492 8 Y CB 0.624 39.100 38.460 0.027 0.000 1.308 8 Y HN 0.616 nan 8.280 nan 0.000 0.589 9 V N 0.000 120.036 119.914 0.203 0.000 2.409 9 V HA 0.000 4.123 4.120 0.005 0.000 0.244 9 V CA 0.000 62.371 62.300 0.118 0.000 1.235 9 V CB 0.000 31.870 31.823 0.078 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556