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 2ian_1_M DATA FIRST_RESID 23 DATA SEQUENCE GELIGTLNAA KVPAD 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 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 C 0.000 174.900 174.900 -0.000 0.000 0.946 23 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 24 E N -0.341 119.859 120.200 -0.000 0.000 2.421 24 E HA 0.583 4.933 4.350 -0.000 0.000 0.253 24 E C -0.594 176.006 176.600 -0.000 0.000 1.277 24 E CA -0.404 55.996 56.400 -0.000 0.000 0.968 24 E CB 0.510 30.210 29.700 -0.000 0.000 1.040 24 E HN 0.193 8.553 8.360 -0.000 0.000 0.512 25 L N 2.006 123.229 121.223 -0.000 0.000 2.295 25 L HA 0.416 4.756 4.340 -0.000 0.000 0.285 25 L C -0.254 176.616 176.870 -0.000 0.000 1.035 25 L CA -0.177 54.663 54.840 -0.000 0.000 0.806 25 L CB 0.956 43.015 42.059 -0.000 0.000 1.214 25 L HN 0.545 8.775 8.230 -0.000 0.000 0.426 26 I N 1.999 122.569 120.570 -0.000 0.000 2.472 26 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 26 I C 0.889 177.006 176.117 -0.000 0.000 1.016 26 I CA -0.046 61.254 61.300 -0.000 0.000 1.348 26 I CB 1.434 39.434 38.000 -0.000 0.000 1.417 26 I HN 0.685 8.895 8.210 -0.000 0.000 0.521 27 G N 3.249 112.049 108.800 -0.000 0.000 2.400 27 G HA2 0.566 4.526 3.960 -0.000 0.000 0.301 27 G HA3 0.566 4.526 3.960 -0.000 0.000 0.301 27 G C -0.756 174.144 174.900 -0.000 0.000 1.154 27 G CA -0.210 44.891 45.100 -0.000 0.000 0.852 27 G HN 0.499 8.789 8.290 -0.000 0.000 0.511 28 T N 1.267 115.821 114.554 -0.000 0.000 2.829 28 T HA 0.403 4.753 4.350 -0.000 0.000 0.280 28 T C -0.759 173.941 174.700 -0.000 0.000 0.999 28 T CA -0.419 61.681 62.100 -0.000 0.000 0.983 28 T CB 1.734 70.602 68.868 -0.000 0.000 0.968 28 T HN 0.246 8.486 8.240 -0.000 0.000 0.446 29 L N 4.741 125.964 121.223 -0.000 0.000 2.275 29 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 29 L C 0.505 177.375 176.870 -0.000 0.000 1.046 29 L CA -0.563 54.277 54.840 -0.000 0.000 0.805 29 L CB 0.414 42.473 42.059 -0.000 0.000 1.193 29 L HN 0.731 8.961 8.230 -0.000 0.000 0.426 30 N N 3.082 121.782 118.700 -0.000 0.000 2.513 30 N HA 0.473 5.213 4.740 -0.000 0.000 0.274 30 N C -0.508 175.002 175.510 -0.000 0.000 1.189 30 N CA -0.802 52.248 53.050 -0.000 0.000 0.975 30 N CB 1.064 39.551 38.487 -0.000 0.000 1.157 30 N HN 0.690 9.070 8.380 -0.000 0.000 0.465 31 A N 0.930 123.750 122.820 -0.000 0.000 2.444 31 A HA 0.430 4.750 4.320 -0.000 0.000 0.273 31 A C 0.421 178.005 177.584 -0.000 0.000 1.136 31 A CA -0.650 51.387 52.037 -0.000 0.000 0.799 31 A CB -0.362 18.638 19.000 -0.000 0.000 1.081 31 A HN 0.842 8.992 8.150 -0.000 0.000 0.509 32 A N 4.269 127.089 122.820 -0.000 0.000 2.409 32 A HA 0.421 4.741 4.320 -0.000 0.000 0.267 32 A C 0.484 178.068 177.584 -0.000 0.000 1.127 32 A CA -0.421 51.616 52.037 -0.000 0.000 0.795 32 A CB 0.035 19.035 19.000 -0.000 0.000 1.061 32 A HN 0.791 8.941 8.150 -0.000 0.000 0.502 33 K N 1.905 122.305 120.400 -0.000 0.000 2.401 33 K HA 0.287 4.607 4.320 -0.000 0.000 0.278 33 K C 0.392 176.992 176.600 -0.000 0.000 1.018 33 K CA -0.360 55.927 56.287 -0.000 0.000 0.981 33 K CB 0.716 33.216 32.500 -0.000 0.000 0.933 33 K HN 0.615 8.865 8.250 -0.000 0.000 0.477 34 V N 0.287 120.201 119.914 -0.000 0.000 2.924 34 V HA 0.184 4.304 4.120 -0.000 0.000 0.305 34 V C -1.790 174.304 176.094 -0.000 0.000 1.073 34 V CA -1.694 60.606 62.300 -0.000 0.000 1.098 34 V CB -0.261 31.562 31.823 -0.000 0.000 1.000 34 V HN 0.683 8.873 8.190 -0.000 0.000 0.484 35 P HA 0.262 4.682 4.420 -0.000 0.000 0.267 35 P C 0.092 177.392 177.300 -0.000 0.000 1.205 35 P CA 0.230 63.330 63.100 -0.000 0.000 0.765 35 P CB 0.345 32.045 31.700 -0.000 0.000 0.828 36 A N 3.849 126.669 122.820 -0.000 0.000 2.609 36 A HA 0.002 4.322 4.320 -0.000 0.000 0.232 36 A C 0.437 178.021 177.584 -0.000 0.000 1.041 36 A CA -0.003 52.034 52.037 -0.000 0.000 0.753 36 A CB -0.523 18.477 19.000 -0.000 0.000 0.966 36 A HN 0.637 8.787 8.150 -0.000 0.000 0.510 37 D N 0.000 120.400 120.400 -0.000 0.000 0.000 37 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 37 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 37 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 37 D HN 0.000 8.370 8.370 -0.000 0.000 0.000