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 1osv_1_E DATA FIRST_RESID 1 DATA SEQUENCE ENALLRYLLD KD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.016 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 N N 2.440 121.150 118.700 0.018 0.000 2.399 2 N HA 0.093 4.833 4.740 0.000 0.000 0.284 2 N C 0.732 176.261 175.510 0.032 0.000 1.283 2 N CA 0.817 53.881 53.050 0.022 0.000 0.972 2 N CB 0.935 39.435 38.487 0.022 0.000 1.328 2 N HN 0.347 nan 8.380 nan 0.000 0.486 3 A N 4.260 127.098 122.820 0.030 0.000 1.940 3 A HA -0.199 4.122 4.320 0.000 0.000 0.219 3 A C 1.996 179.621 177.584 0.069 0.000 1.176 3 A CA 0.935 52.995 52.037 0.038 0.000 0.631 3 A CB -0.352 18.659 19.000 0.019 0.000 0.814 3 A HN 0.635 nan 8.150 nan 0.000 0.446 4 L N -0.411 120.851 121.223 0.065 0.000 1.994 4 L HA -0.091 4.249 4.340 0.000 0.000 0.208 4 L C 2.303 179.248 176.870 0.125 0.000 1.071 4 L CA 1.748 56.652 54.840 0.106 0.000 0.745 4 L CB -0.726 41.377 42.059 0.073 0.000 0.892 4 L HN 0.435 nan 8.230 nan 0.000 0.431 5 L N -0.648 120.618 121.223 0.071 0.000 1.990 5 L HA -0.283 4.057 4.340 0.000 0.000 0.213 5 L C 2.853 179.751 176.870 0.047 0.000 1.072 5 L CA 1.573 56.440 54.840 0.045 0.000 0.755 5 L CB -0.501 41.574 42.059 0.027 0.000 0.889 5 L HN 0.369 nan 8.230 nan 0.000 0.432 6 R N -0.697 119.840 120.500 0.060 0.000 2.133 6 R HA -0.277 4.063 4.340 0.000 0.000 0.247 6 R C 2.112 178.468 176.300 0.094 0.000 1.151 6 R CA 2.134 58.272 56.100 0.062 0.000 0.971 6 R CB -0.828 29.510 30.300 0.065 0.000 0.866 6 R HN 0.466 nan 8.270 nan 0.000 0.447 7 Y N 0.479 120.779 120.300 -0.000 0.000 2.365 7 Y HA 0.015 4.565 4.550 -0.000 0.000 0.293 7 Y C 2.010 177.910 175.900 -0.000 0.000 1.119 7 Y CA 0.982 59.082 58.100 -0.000 0.000 1.203 7 Y CB -0.176 38.284 38.460 -0.000 0.000 1.026 7 Y HN -0.040 nan 8.280 nan 0.000 0.549 8 L N -0.423 120.735 121.223 -0.109 0.000 2.217 8 L HA -0.133 4.207 4.340 0.000 0.000 0.211 8 L C 1.908 178.684 176.870 -0.157 0.000 1.107 8 L CA 0.769 55.498 54.840 -0.184 0.000 0.783 8 L CB -0.411 41.618 42.059 -0.051 0.000 0.919 8 L HN 0.214 nan 8.230 nan 0.000 0.442 9 L N -0.782 120.386 121.223 -0.092 0.000 2.599 9 L HA 0.014 4.354 4.340 0.000 0.000 0.230 9 L C 0.803 177.625 176.870 -0.080 0.000 1.141 9 L CA 0.166 54.966 54.840 -0.067 0.000 0.877 9 L CB -0.267 41.773 42.059 -0.030 0.000 1.009 9 L HN 0.235 nan 8.230 nan 0.000 0.447 10 D N 2.323 122.647 120.400 -0.127 0.000 2.225 10 D HA 0.146 4.786 4.640 0.000 0.000 0.248 10 D C -0.495 175.723 176.300 -0.137 0.000 1.096 10 D CA -0.243 53.691 54.000 -0.109 0.000 0.863 10 D CB 1.025 41.774 40.800 -0.084 0.000 1.156 10 D HN 0.146 nan 8.370 nan 0.000 0.450 11 K N 1.091 121.443 120.400 -0.080 0.000 2.656 11 K HA 0.450 4.770 4.320 0.000 0.000 0.241 11 K C -0.354 176.223 176.600 -0.039 0.000 0.967 11 K CA -0.839 55.407 56.287 -0.069 0.000 0.946 11 K CB 0.832 33.298 32.500 -0.057 0.000 1.164 11 K HN 0.357 nan 8.250 nan 0.000 0.459 12 D N 0.000 120.381 120.400 -0.031 0.000 6.856 12 D HA 0.000 4.640 4.640 0.000 0.000 0.175 12 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 12 D CB 0.000 40.802 40.800 0.004 0.000 0.688 12 D HN 0.000 nan 8.370 nan 0.000 0.683