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 3lm1_1_F DATA FIRST_RESID 2 DATA SEQUENCE RNGKSQSIIV GPWGD 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.299 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 3 N N -0.821 117.879 118.700 -0.001 0.000 3.038 3 N HA 0.332 5.072 4.740 0.000 0.000 0.307 3 N C 0.342 175.852 175.510 -0.000 0.000 1.441 3 N CA -0.715 52.335 53.050 -0.001 0.000 0.772 3 N CB 0.596 39.082 38.487 -0.001 0.000 1.651 3 N HN 0.507 nan 8.380 nan 0.000 0.593 4 G N -1.366 107.434 108.800 -0.000 0.000 3.262 4 G HA2 0.011 3.971 3.960 0.000 0.000 0.228 4 G HA3 0.011 3.971 3.960 0.000 0.000 0.228 4 G C -0.134 174.766 174.900 0.001 0.000 1.197 4 G CA -0.117 44.983 45.100 0.000 0.000 0.819 4 G HN 0.604 nan 8.290 nan 0.000 0.531 5 K N 1.039 121.439 120.400 0.000 0.000 2.253 5 K HA 0.387 4.707 4.320 0.000 0.000 0.277 5 K C 0.164 176.765 176.600 0.001 0.000 1.053 5 K CA -0.479 55.808 56.287 0.001 0.000 0.892 5 K CB 0.812 33.312 32.500 0.000 0.000 1.102 5 K HN 0.024 nan 8.250 nan 0.000 0.469 6 S N 3.663 119.364 115.700 0.002 0.000 2.560 6 S HA 0.039 4.509 4.470 0.000 0.000 0.284 6 S C -0.283 174.318 174.600 0.002 0.000 1.327 6 S CA -0.413 57.788 58.200 0.002 0.000 1.055 6 S CB 0.552 63.754 63.200 0.003 0.000 0.868 6 S HN 0.555 nan 8.310 nan 0.000 0.506 7 Q N 2.430 122.231 119.800 0.002 0.000 2.214 7 Q HA 0.544 4.884 4.340 0.000 0.000 0.251 7 Q C -0.589 175.414 176.000 0.004 0.000 0.936 7 Q CA -0.391 55.413 55.803 0.002 0.000 0.894 7 Q CB 1.813 30.551 28.738 0.001 0.000 1.252 7 Q HN 0.687 nan 8.270 nan 0.000 0.448 8 S N 0.666 116.368 115.700 0.005 0.000 2.570 8 S HA 0.585 5.055 4.470 0.000 0.000 0.286 8 S C -0.080 174.525 174.600 0.008 0.000 1.099 8 S CA -0.694 57.510 58.200 0.008 0.000 0.913 8 S CB 1.232 64.438 63.200 0.010 0.000 1.085 8 S HN 0.423 nan 8.310 nan 0.000 0.480 9 I N 2.206 122.783 120.570 0.012 0.000 2.441 9 I HA 0.361 4.531 4.170 0.000 0.000 0.287 9 I C -0.755 175.373 176.117 0.018 0.000 1.049 9 I CA -0.011 61.296 61.300 0.013 0.000 1.381 9 I CB 0.458 38.469 38.000 0.018 0.000 1.409 9 I HN 0.403 nan 8.210 nan 0.000 0.523 10 I N 6.811 127.388 120.570 0.011 0.000 2.499 10 I HA 0.233 4.403 4.170 0.000 0.000 0.288 10 I C -0.474 175.641 176.117 -0.004 0.000 1.048 10 I CA -0.978 60.329 61.300 0.012 0.000 1.062 10 I CB 2.039 40.037 38.000 -0.003 0.000 1.238 10 I HN 0.224 nan 8.210 nan 0.000 0.426 11 V N 3.151 123.080 119.914 0.025 0.000 2.368 11 V HA 0.653 4.773 4.120 0.000 0.000 0.266 11 V C 0.985 176.929 176.094 -0.249 0.000 1.045 11 V CA -0.625 61.662 62.300 -0.021 0.000 0.899 11 V CB 0.265 32.188 31.823 0.168 0.000 1.006 11 V HN 0.916 nan 8.190 nan 0.000 0.470 12 G N 6.262 114.865 108.800 -0.329 0.000 3.799 12 G HA2 -0.001 3.959 3.960 0.000 0.000 0.244 12 G HA3 -0.001 3.959 3.960 0.000 0.000 0.244 12 G C -1.746 172.705 174.900 -0.747 0.000 1.229 12 G CA 0.055 44.882 45.100 -0.456 0.000 0.869 12 G HN 0.877 nan 8.290 nan 0.000 0.570 13 P HA 0.220 nan 4.420 nan 0.000 0.277 13 P C -0.640 176.334 177.300 -0.544 0.000 1.240 13 P CA -0.223 62.640 63.100 -0.395 0.000 0.798 13 P CB 0.928 32.526 31.700 -0.169 0.000 0.979 14 W N 0.210 121.510 121.300 -0.000 0.000 2.656 14 W HA 0.460 5.120 4.660 -0.000 0.000 0.327 14 W C 0.647 177.166 176.519 -0.000 0.000 1.041 14 W CA -0.012 57.333 57.345 -0.000 0.000 1.229 14 W CB 2.104 31.564 29.460 -0.000 0.000 1.397 14 W HN 0.801 nan 8.180 nan 0.000 0.479 15 G N 1.799 110.703 108.800 0.173 0.000 2.164 15 G HA2 -0.183 3.777 3.960 0.000 0.000 0.154 15 G HA3 -0.183 3.777 3.960 0.000 0.000 0.154 15 G C -0.563 174.368 174.900 0.053 0.000 1.014 15 G CA -0.603 44.560 45.100 0.105 0.000 0.683 15 G HN 0.376 nan 8.290 nan 0.000 0.500 16 D N 0.000 120.419 120.400 0.032 0.000 0.000 16 D HA 0.000 4.640 4.640 0.000 0.000 0.000 16 D CA 0.000 54.006 54.000 0.010 0.000 0.000 16 D CB 0.000 40.792 40.800 -0.014 0.000 0.000 16 D HN 0.000 nan 8.370 nan 0.000 0.000