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 2av7_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 0.000 176.899 176.870 0.048 0.000 1.165 1 L CA 0.000 54.857 54.840 0.029 0.000 0.813 1 L CB 0.000 42.076 42.059 0.028 0.000 0.961 2 L N 3.148 124.396 121.223 0.042 0.000 2.453 2 L HA 0.346 4.686 4.340 -0.000 0.000 0.261 2 L C -0.178 176.764 176.870 0.120 0.000 1.179 2 L CA -0.343 54.539 54.840 0.070 0.000 0.813 2 L CB 0.618 42.697 42.059 0.033 0.000 1.110 2 L HN 0.569 nan 8.230 nan 0.000 0.466 3 F N 0.660 120.616 119.950 0.010 0.000 2.538 3 F HA 0.230 4.756 4.527 -0.001 0.000 0.371 3 F C 1.041 176.855 175.800 0.023 0.000 1.087 3 F CA -0.781 57.242 58.000 0.039 0.000 1.250 3 F CB 1.071 40.099 39.000 0.046 0.000 1.110 3 F HN 0.409 nan 8.300 nan 0.000 0.570 4 G N 4.897 113.378 108.800 -0.532 0.000 3.189 4 G HA2 0.041 4.001 3.960 -0.000 0.000 0.225 4 G HA3 0.041 4.001 3.960 -0.000 0.000 0.225 4 G C -0.830 173.569 174.900 -0.835 0.000 1.159 4 G CA 0.077 44.839 45.100 -0.563 0.000 0.763 4 G HN 0.526 nan 8.290 nan 0.000 0.549 5 Y N 0.745 120.460 120.300 -0.976 0.000 2.425 5 Y HA 0.419 4.968 4.550 -0.001 0.000 0.344 5 Y C -1.988 173.691 175.900 -0.368 0.000 0.969 5 Y CA -2.433 55.296 58.100 -0.618 0.000 1.052 5 Y CB 2.332 40.406 38.460 -0.643 0.000 1.215 5 Y HN -0.081 nan 8.280 nan 0.000 0.451 6 P HA 0.165 nan 4.420 nan 0.000 0.271 6 P C -1.048 176.264 177.300 0.019 0.000 1.216 6 P CA 0.022 63.088 63.100 -0.056 0.000 0.771 6 P CB 1.349 33.057 31.700 0.012 0.000 0.864 7 V N 4.615 124.468 119.914 -0.101 0.000 2.525 7 V HA 0.301 4.421 4.120 -0.000 0.000 0.299 7 V C -0.807 175.180 176.094 -0.179 0.000 1.034 7 V CA -0.513 61.787 62.300 -0.000 0.000 0.863 7 V CB 1.175 33.059 31.823 0.102 0.000 0.999 7 V HN 0.405 nan 8.190 nan 0.000 0.423 8 Y N 3.180 123.518 120.300 0.063 0.000 2.364 8 Y HA 0.623 5.174 4.550 0.002 0.000 0.340 8 Y C 0.486 176.407 175.900 0.036 0.000 0.975 8 Y CA -0.929 57.197 58.100 0.044 0.000 1.089 8 Y CB 1.990 40.471 38.460 0.035 0.000 1.192 8 Y HN 0.609 nan 8.280 nan 0.000 0.454 9 V N 0.000 120.010 119.914 0.161 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.362 62.300 0.103 0.000 1.235 9 V CB 0.000 31.863 31.823 0.067 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556