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 2f9u_1_D DATA FIRST_RESID 21 DATA SEQUENCE GSVVIVGRIV LSGKPAIIP 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 21 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.900 174.900 -0.000 0.000 0.946 21 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 22 S N -1.839 113.861 115.700 -0.000 0.000 2.550 22 S HA 0.594 5.064 4.470 -0.000 0.000 0.270 22 S C -0.973 173.627 174.600 -0.000 0.000 1.145 22 S CA -0.413 57.787 58.200 -0.000 0.000 0.852 22 S CB 1.753 64.953 63.200 -0.000 0.000 1.119 22 S HN 1.081 9.391 8.310 -0.000 0.000 0.465 23 V N 4.227 124.141 119.914 -0.000 0.000 2.432 23 V HA 0.424 4.544 4.120 -0.000 0.000 0.271 23 V C 0.329 176.423 176.094 -0.000 0.000 1.046 23 V CA -0.405 61.895 62.300 -0.000 0.000 0.945 23 V CB 0.659 32.482 31.823 -0.000 0.000 0.992 23 V HN 0.688 8.878 8.190 -0.000 0.000 0.471 24 V N 3.809 123.723 119.914 -0.000 0.000 2.630 24 V HA 0.642 4.762 4.120 -0.000 0.000 0.305 24 V C -0.229 175.865 176.094 -0.000 0.000 1.046 24 V CA -0.887 61.413 62.300 -0.000 0.000 0.934 24 V CB 1.797 33.620 31.823 -0.000 0.000 1.003 24 V HN 0.623 8.813 8.190 -0.000 0.000 0.451 25 I N 3.956 124.526 120.570 -0.000 0.000 2.312 25 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 25 I C 1.045 177.162 176.117 -0.000 0.000 1.031 25 I CA -0.323 60.977 61.300 -0.000 0.000 1.293 25 I CB 1.816 39.816 38.000 -0.000 0.000 1.403 25 I HN 0.755 8.965 8.210 -0.000 0.000 0.484 26 V N 2.869 122.783 119.914 -0.000 0.000 3.644 26 V HA 0.582 4.702 4.120 -0.000 0.000 0.267 26 V C 0.668 176.762 176.094 -0.000 0.000 1.277 26 V CA 0.563 62.863 62.300 -0.000 0.000 1.096 26 V CB -0.148 31.675 31.823 -0.000 0.000 0.828 26 V HN 0.789 8.979 8.190 -0.000 0.000 0.446 27 G N -0.172 108.628 108.800 -0.000 0.000 2.550 27 G HA2 0.732 4.692 3.960 -0.000 0.000 0.293 27 G HA3 0.732 4.692 3.960 -0.000 0.000 0.293 27 G C -1.643 173.257 174.900 -0.000 0.000 1.402 27 G CA -1.191 43.909 45.100 -0.000 0.000 0.784 27 G HN 0.270 8.560 8.290 -0.000 0.000 0.482 28 R N -1.065 119.435 120.500 -0.000 0.000 2.668 28 R HA 0.622 4.962 4.340 -0.000 0.000 0.272 28 R C -1.137 175.163 176.300 -0.000 0.000 1.019 28 R CA -0.681 55.419 56.100 -0.000 0.000 0.894 28 R CB 2.649 32.949 30.300 -0.000 0.000 1.228 28 R HN 0.405 8.675 8.270 -0.000 0.000 0.460 29 I N 2.072 122.642 120.570 -0.000 0.000 2.436 29 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 29 I C -0.710 175.407 176.117 -0.000 0.000 1.010 29 I CA -1.078 60.222 61.300 -0.000 0.000 1.098 29 I CB 2.185 40.185 38.000 -0.000 0.000 1.266 29 I HN 0.260 8.470 8.210 -0.000 0.000 0.434 30 V N 7.703 127.617 119.914 -0.000 0.000 2.333 30 V HA 0.255 4.375 4.120 -0.000 0.000 0.274 30 V C 0.860 176.954 176.094 -0.000 0.000 1.028 30 V CA -0.141 62.159 62.300 -0.000 0.000 0.851 30 V CB 1.225 33.048 31.823 -0.000 0.000 1.000 30 V HN 0.717 8.907 8.190 -0.000 0.000 0.456 31 L N 4.764 125.987 121.223 -0.000 0.000 2.191 31 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 31 L C 2.419 179.289 176.870 -0.000 0.000 1.103 31 L CA 1.675 56.515 54.840 -0.000 0.000 0.769 31 L CB -0.389 41.670 42.059 -0.000 0.000 0.908 31 L HN 0.878 9.108 8.230 -0.000 0.000 0.438 32 S N -0.786 114.914 115.700 -0.000 0.000 2.527 32 S HA 0.103 4.573 4.470 -0.000 0.000 0.222 32 S C 1.612 176.212 174.600 -0.000 0.000 0.985 32 S CA 0.387 58.587 58.200 -0.000 0.000 0.921 32 S CB 0.189 63.389 63.200 -0.000 0.000 0.772 32 S HN 0.520 8.830 8.310 -0.000 0.000 0.529 33 G N 1.545 110.345 108.800 -0.000 0.000 2.147 33 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 33 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 33 G C -0.064 174.836 174.900 -0.000 0.000 1.005 33 G CA 0.233 45.333 45.100 -0.000 0.000 0.713 33 G HN 0.717 9.007 8.290 -0.000 0.000 0.515 34 K N 1.210 121.610 120.400 -0.000 0.000 2.430 34 K HA 0.210 4.530 4.320 -0.000 0.000 0.280 34 K C 0.345 176.945 176.600 -0.000 0.000 1.063 34 K CA -0.403 55.884 56.287 -0.000 0.000 1.071 34 K CB 0.725 33.225 32.500 -0.000 0.000 0.899 34 K HN 0.205 8.455 8.250 -0.000 0.000 0.473 35 P HA -0.007 4.413 4.420 -0.000 0.000 0.215 35 P C -0.279 177.021 177.300 -0.000 0.000 1.157 35 P CA 0.789 63.889 63.100 -0.000 0.000 0.856 35 P CB 0.344 32.044 31.700 -0.000 0.000 0.786 36 A N -1.149 121.671 122.820 -0.000 0.000 2.799 36 A HA 0.562 4.882 4.320 -0.000 0.000 0.308 36 A C -0.191 177.393 177.584 -0.000 0.000 1.108 36 A CA -0.233 51.804 52.037 -0.000 0.000 0.600 36 A CB -0.399 18.601 19.000 -0.000 0.000 1.452 36 A HN 0.310 8.460 8.150 -0.000 0.000 0.617 37 I N -2.193 118.377 120.570 -0.000 0.000 8.560 37 I HA -0.238 3.932 4.170 -0.000 0.000 0.126 37 I C -0.207 175.910 176.117 -0.000 0.000 1.727 37 I CA 0.829 62.129 61.300 -0.000 0.000 2.205 37 I CB -0.866 37.134 38.000 -0.000 0.000 3.618 37 I HN 1.479 9.689 8.210 -0.000 0.000 0.218 38 I N -0.502 120.068 120.570 -0.000 0.000 2.607 38 I HA 0.782 4.952 4.170 -0.000 0.000 0.305 38 I C -1.922 174.195 176.117 -0.000 0.000 0.995 38 I CA -1.717 59.583 61.300 -0.000 0.000 1.148 38 I CB 0.874 38.874 38.000 -0.000 0.000 1.323 38 I HN 0.684 8.894 8.210 -0.000 0.000 0.461 39 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 39 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 39 P CB 0.000 31.700 31.700 -0.000 0.000 0.726