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_L DATA FIRST_RESID 12 DATA SEQUENCE GPRLSRLLSY AG 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 12 G C 0.000 174.899 174.900 -0.002 0.000 0.946 12 G CA 0.000 45.100 45.100 0.001 0.000 0.502 13 P HA 0.413 nan 4.420 nan 0.000 0.194 13 P C -0.540 176.758 177.300 -0.004 0.000 1.105 13 P CA 0.178 63.274 63.100 -0.006 0.000 0.797 13 P CB 0.057 31.751 31.700 -0.010 0.000 0.687 14 R N -0.845 119.653 120.500 -0.002 0.000 2.536 14 R HA 0.402 4.742 4.340 0.000 0.000 0.269 14 R C 0.595 176.899 176.300 0.007 0.000 1.113 14 R CA -0.608 55.493 56.100 0.001 0.000 0.948 14 R CB 1.020 31.319 30.300 -0.001 0.000 1.237 14 R HN 0.007 nan 8.270 nan 0.000 0.441 15 L N 0.797 122.026 121.223 0.009 0.000 2.141 15 L HA -0.122 4.218 4.340 0.000 0.000 0.209 15 L C 2.387 179.269 176.870 0.019 0.000 1.094 15 L CA 1.532 56.381 54.840 0.015 0.000 0.763 15 L CB -0.225 41.841 42.059 0.012 0.000 0.908 15 L HN 0.804 nan 8.230 nan 0.000 0.437 16 S N -0.108 115.601 115.700 0.016 0.000 2.368 16 S HA -0.171 4.299 4.470 0.000 0.000 0.225 16 S C 2.139 176.756 174.600 0.028 0.000 1.030 16 S CA 1.243 59.455 58.200 0.019 0.000 0.999 16 S CB -0.019 63.189 63.200 0.014 0.000 0.844 16 S HN 0.336 nan 8.310 nan 0.000 0.459 17 R N 0.305 120.818 120.500 0.022 0.000 2.073 17 R HA -0.008 4.332 4.340 0.000 0.000 0.234 17 R C 2.398 178.732 176.300 0.056 0.000 1.134 17 R CA 1.556 57.670 56.100 0.024 0.000 0.952 17 R CB -0.603 29.693 30.300 -0.007 0.000 0.850 17 R HN 0.381 nan 8.270 nan 0.000 0.433 18 L N 0.625 121.877 121.223 0.049 0.000 2.012 18 L HA -0.221 4.119 4.340 0.000 0.000 0.210 18 L C 2.416 179.340 176.870 0.090 0.000 1.073 18 L CA 1.389 56.274 54.840 0.075 0.000 0.748 18 L CB -0.377 41.710 42.059 0.047 0.000 0.891 18 L HN 0.201 nan 8.230 nan 0.000 0.431 19 L N -1.483 119.776 121.223 0.059 0.000 2.056 19 L HA -0.164 4.176 4.340 0.000 0.000 0.207 19 L C 2.684 179.587 176.870 0.055 0.000 1.078 19 L CA 0.932 55.800 54.840 0.047 0.000 0.749 19 L CB -0.497 41.580 42.059 0.029 0.000 0.901 19 L HN 0.172 nan 8.230 nan 0.000 0.433 20 S N -1.039 114.701 115.700 0.067 0.000 2.383 20 S HA -0.240 4.230 4.470 0.000 0.000 0.229 20 S C 1.837 176.506 174.600 0.115 0.000 1.030 20 S CA 1.474 59.719 58.200 0.075 0.000 1.002 20 S CB -0.334 62.909 63.200 0.073 0.000 0.829 20 S HN 0.398 nan 8.310 nan 0.000 0.467 21 Y N 1.617 121.917 120.300 -0.000 0.000 2.397 21 Y HA 0.303 4.853 4.550 -0.000 0.000 0.292 21 Y C 2.295 178.195 175.900 -0.000 0.000 1.115 21 Y CA 0.229 58.329 58.100 -0.000 0.000 1.208 21 Y CB -0.701 37.759 38.460 -0.000 0.000 1.046 21 Y HN 0.185 nan 8.280 nan 0.000 0.552 22 A N 0.319 123.153 122.820 0.023 0.000 1.940 22 A HA 0.034 4.354 4.320 0.000 0.000 0.219 22 A C 1.758 179.283 177.584 -0.098 0.000 1.176 22 A CA 1.466 53.471 52.037 -0.055 0.000 0.631 22 A CB -1.383 17.621 19.000 0.007 0.000 0.814 22 A HN 0.452 nan 8.150 nan 0.000 0.446 23 G N 0.000 108.763 108.800 -0.061 0.000 5.446 23 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 23 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 23 G HN 0.000 nan 8.290 nan 0.000 0.925