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 2av1_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 0.000 176.890 176.870 0.034 0.000 1.165 1 L CA 0.000 54.850 54.840 0.016 0.000 0.813 1 L CB 0.000 42.067 42.059 0.014 0.000 0.961 2 L N 3.185 124.423 121.223 0.026 0.000 2.473 2 L HA 0.237 4.577 4.340 -0.001 0.000 0.268 2 L C -0.062 176.866 176.870 0.096 0.000 1.215 2 L CA -0.045 54.826 54.840 0.052 0.000 0.823 2 L CB 0.290 42.359 42.059 0.017 0.000 1.099 2 L HN 0.564 nan 8.230 nan 0.000 0.483 3 F N 0.698 120.635 119.950 -0.022 0.000 2.529 3 F HA 0.243 4.770 4.527 -0.001 0.000 0.365 3 F C 1.038 176.805 175.800 -0.055 0.000 1.102 3 F CA -0.803 57.191 58.000 -0.009 0.000 1.271 3 F CB 1.044 40.055 39.000 0.019 0.000 1.120 3 F HN 0.392 nan 8.300 nan 0.000 0.579 4 G N 4.775 113.170 108.800 -0.674 0.000 3.337 4 G HA2 0.083 4.043 3.960 -0.001 0.000 0.246 4 G HA3 0.083 4.043 3.960 -0.001 0.000 0.246 4 G C -0.955 173.339 174.900 -1.008 0.000 1.131 4 G CA 0.082 44.745 45.100 -0.729 0.000 0.773 4 G HN 0.489 nan 8.290 nan 0.000 0.544 5 Y N 0.525 120.222 120.300 -1.004 0.000 2.462 5 Y HA 0.462 5.011 4.550 -0.001 0.000 0.346 5 Y C -2.070 173.616 175.900 -0.355 0.000 0.976 5 Y CA -2.726 54.999 58.100 -0.625 0.000 1.044 5 Y CB 2.270 40.350 38.460 -0.634 0.000 1.230 5 Y HN -0.083 nan 8.280 nan 0.000 0.455 6 P HA 0.289 nan 4.420 nan 0.000 0.276 6 P C -1.119 176.170 177.300 -0.018 0.000 1.230 6 P CA -0.157 62.897 63.100 -0.076 0.000 0.776 6 P CB 1.466 33.141 31.700 -0.042 0.000 0.888 7 V N 4.200 124.032 119.914 -0.137 0.000 2.531 7 V HA 0.349 4.469 4.120 -0.001 0.000 0.301 7 V C -0.876 175.090 176.094 -0.212 0.000 1.034 7 V CA -0.499 61.784 62.300 -0.028 0.000 0.865 7 V CB 1.315 33.184 31.823 0.077 0.000 0.995 7 V HN 0.418 nan 8.190 nan 0.000 0.424 8 Y N 2.907 123.244 120.300 0.062 0.000 2.376 8 Y HA 0.608 5.158 4.550 0.001 0.000 0.340 8 Y C 0.430 176.350 175.900 0.034 0.000 0.965 8 Y CA -0.967 57.158 58.100 0.043 0.000 1.078 8 Y CB 2.070 40.550 38.460 0.034 0.000 1.193 8 Y HN 0.625 nan 8.280 nan 0.000 0.452 9 V N 0.000 120.013 119.914 0.166 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 9 V CA 0.000 62.363 62.300 0.105 0.000 1.235 9 V CB 0.000 31.865 31.823 0.070 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556