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 2v1s_1_H DATA FIRST_RESID 13 DATA SEQUENCE PRLSRLLSYA G 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.297 177.300 -0.004 0.000 1.155 13 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 13 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 14 R N 0.459 120.957 120.500 -0.005 0.000 2.388 14 R HA 0.508 4.848 4.340 0.000 0.000 0.314 14 R C 0.746 177.048 176.300 0.004 0.000 0.959 14 R CA -0.406 55.694 56.100 -0.002 0.000 0.851 14 R CB 0.260 30.557 30.300 -0.005 0.000 1.168 14 R HN 0.434 nan 8.270 nan 0.000 0.472 15 L N 1.455 122.682 121.223 0.007 0.000 2.013 15 L HA -0.224 4.116 4.340 0.000 0.000 0.212 15 L C 1.680 178.561 176.870 0.017 0.000 1.073 15 L CA 1.641 56.488 54.840 0.012 0.000 0.753 15 L CB -0.333 41.733 42.059 0.011 0.000 0.890 15 L HN 0.683 nan 8.230 nan 0.000 0.432 16 S N -0.427 115.281 115.700 0.014 0.000 2.370 16 S HA -0.207 4.263 4.470 0.000 0.000 0.226 16 S C 2.011 176.627 174.600 0.026 0.000 1.033 16 S CA 1.363 59.574 58.200 0.018 0.000 1.011 16 S CB -0.247 62.961 63.200 0.013 0.000 0.852 16 S HN 0.385 nan 8.310 nan 0.000 0.457 17 R N 0.596 121.107 120.500 0.019 0.000 2.075 17 R HA 0.034 4.375 4.340 0.000 0.000 0.232 17 R C 2.292 178.620 176.300 0.047 0.000 1.126 17 R CA 1.071 57.183 56.100 0.020 0.000 0.963 17 R CB -0.525 29.768 30.300 -0.011 0.000 0.858 17 R HN 0.349 nan 8.270 nan 0.000 0.435 18 L N 0.338 121.585 121.223 0.040 0.000 1.976 18 L HA -0.210 4.130 4.340 0.000 0.000 0.209 18 L C 2.300 179.223 176.870 0.088 0.000 1.071 18 L CA 0.971 55.849 54.840 0.064 0.000 0.746 18 L CB -0.530 41.553 42.059 0.040 0.000 0.890 18 L HN 0.170 nan 8.230 nan 0.000 0.432 19 L N -0.429 120.829 121.223 0.058 0.000 2.012 19 L HA -0.200 4.140 4.340 0.000 0.000 0.210 19 L C 2.721 179.626 176.870 0.058 0.000 1.073 19 L CA 1.743 56.612 54.840 0.048 0.000 0.748 19 L CB -1.556 40.521 42.059 0.031 0.000 0.891 19 L HN 0.250 nan 8.230 nan 0.000 0.431 20 S N -1.338 114.403 115.700 0.070 0.000 2.383 20 S HA -0.224 4.246 4.470 0.000 0.000 0.229 20 S C 1.811 176.479 174.600 0.114 0.000 1.030 20 S CA 1.079 59.325 58.200 0.076 0.000 1.002 20 S CB -0.407 62.838 63.200 0.075 0.000 0.829 20 S HN 0.436 nan 8.310 nan 0.000 0.467 21 Y N 1.630 121.930 120.300 -0.000 0.000 2.511 21 Y HA 0.385 4.935 4.550 -0.000 0.000 0.279 21 Y C 2.067 177.967 175.900 -0.000 0.000 1.157 21 Y CA -0.197 57.903 58.100 -0.000 0.000 1.300 21 Y CB -0.458 38.002 38.460 -0.000 0.000 1.052 21 Y HN 0.210 nan 8.280 nan 0.000 0.529 22 A N 0.351 123.194 122.820 0.039 0.000 1.940 22 A HA -0.016 4.304 4.320 0.000 0.000 0.219 22 A C 1.927 179.456 177.584 -0.092 0.000 1.176 22 A CA 1.210 53.239 52.037 -0.013 0.000 0.631 22 A CB -1.427 17.581 19.000 0.013 0.000 0.814 22 A HN 0.451 nan 8.150 nan 0.000 0.446 23 G N 0.000 108.738 108.800 -0.103 0.000 0.000 23 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 23 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 23 G CA 0.000 45.034 45.100 -0.110 0.000 0.000 23 G HN 0.000 nan 8.290 nan 0.000 0.000