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 2gj6_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGKPVYV 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 0.000 176.900 176.870 0.051 0.000 1.165 1 L CA 0.000 54.859 54.840 0.031 0.000 0.813 1 L CB 0.000 42.077 42.059 0.029 0.000 0.961 2 L N 3.343 124.597 121.223 0.052 0.000 2.476 2 L HA 0.241 4.581 4.340 0.000 0.000 0.264 2 L C 0.014 176.963 176.870 0.132 0.000 1.224 2 L CA 0.034 54.923 54.840 0.081 0.000 0.821 2 L CB 0.244 42.334 42.059 0.051 0.000 1.101 2 L HN 0.581 nan 8.230 nan 0.000 0.488 3 F N 0.291 120.236 119.950 -0.008 0.000 2.429 3 F HA 0.343 4.870 4.527 -0.000 0.000 0.348 3 F C 1.016 176.807 175.800 -0.015 0.000 1.109 3 F CA -0.864 57.129 58.000 -0.011 0.000 1.232 3 F CB 1.258 40.251 39.000 -0.011 0.000 1.157 3 F HN 0.396 nan 8.300 nan 0.000 0.564 4 G N 4.003 112.490 108.800 -0.522 0.000 2.986 4 G HA2 0.002 3.962 3.960 0.000 0.000 0.213 4 G HA3 0.002 3.962 3.960 0.000 0.000 0.213 4 G C 0.443 174.925 174.900 -0.695 0.000 1.156 4 G CA -0.086 44.729 45.100 -0.476 0.000 0.763 4 G HN 0.360 nan 8.290 nan 0.000 0.547 5 K N 1.560 121.106 120.400 -1.423 0.000 2.877 5 K HA 0.272 4.592 4.320 0.000 0.000 0.176 5 K C -2.702 173.525 176.600 -0.621 0.000 1.075 5 K CA -1.430 54.351 56.287 -0.843 0.000 0.939 5 K CB 1.751 33.943 32.500 -0.514 0.000 1.237 5 K HN 0.179 nan 8.250 nan 0.000 0.607 6 P HA 0.207 nan 4.420 nan 0.000 0.275 6 P C -0.312 176.908 177.300 -0.134 0.000 1.227 6 P CA -0.398 62.649 63.100 -0.088 0.000 0.781 6 P CB 1.541 33.213 31.700 -0.047 0.000 0.906 7 V N 3.898 123.775 119.914 -0.063 0.000 2.735 7 V HA 0.198 4.318 4.120 0.000 0.000 0.310 7 V C -0.338 175.728 176.094 -0.045 0.000 1.061 7 V CA -0.804 61.412 62.300 -0.140 0.000 0.913 7 V CB 1.400 33.193 31.823 -0.051 0.000 1.005 7 V HN 0.373 nan 8.190 nan 0.000 0.428 8 Y N 3.128 123.439 120.300 0.019 0.000 2.903 8 Y HA 0.133 4.683 4.550 0.000 0.000 0.338 8 Y C 0.907 176.820 175.900 0.020 0.000 1.265 8 Y CA 0.189 58.299 58.100 0.017 0.000 1.532 8 Y CB -0.039 38.427 38.460 0.010 0.000 1.293 8 Y HN 0.555 nan 8.280 nan 0.000 0.609 9 V N 0.000 120.030 119.914 0.194 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.365 62.300 0.108 0.000 1.235 9 V CB 0.000 31.866 31.823 0.071 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556