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 1qg1_1_I DATA FIRST_RESID 1 DATA SEQUENCE DDPSXVNVQN LDK 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 D N 0.908 121.308 120.400 -0.000 0.000 2.192 2 D HA 0.407 5.047 4.640 -0.000 0.000 0.246 2 D C -0.783 175.517 176.300 -0.000 0.000 1.042 2 D CA -1.335 52.665 54.000 -0.000 0.000 0.847 2 D CB 1.006 41.806 40.800 -0.000 0.000 1.186 2 D HN -0.193 8.177 8.370 -0.000 0.000 0.461 3 P HA -0.016 4.404 4.420 -0.000 0.000 0.230 3 P C -0.681 176.619 177.300 -0.000 0.000 1.168 3 P CA 0.011 63.111 63.100 -0.000 0.000 0.793 3 P CB 0.499 32.199 31.700 -0.000 0.000 0.851 7 N N 1.113 119.813 118.700 -0.000 0.000 2.084 7 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 7 N C 0.175 175.685 175.510 -0.000 0.000 1.030 7 N CA 1.069 54.119 53.050 -0.000 0.000 0.849 7 N CB -0.321 38.166 38.487 -0.000 0.000 1.012 7 N HN -0.098 8.282 8.380 -0.000 0.000 0.423 8 V N 2.930 122.844 119.914 -0.000 0.000 3.182 8 V HA -0.387 3.733 4.120 -0.000 0.000 0.271 8 V C -0.900 175.194 176.094 -0.000 0.000 1.563 8 V CA 0.957 63.257 62.300 -0.000 0.000 1.521 8 V CB 0.401 32.224 31.823 -0.000 0.000 0.820 8 V HN -0.390 7.800 8.190 -0.000 0.000 0.434 9 Q N 6.341 126.141 119.800 -0.000 0.000 2.369 9 Q HA -0.216 4.124 4.340 -0.000 0.000 0.295 9 Q C -0.651 175.349 176.000 -0.000 0.000 1.075 9 Q CA 0.502 56.305 55.803 -0.000 0.000 0.941 9 Q CB 0.500 29.238 28.738 -0.000 0.000 1.260 9 Q HN 0.059 8.329 8.270 -0.000 0.000 0.417 10 N N 0.127 118.827 118.700 -0.000 0.000 2.178 10 N HA -0.300 4.440 4.740 -0.000 0.000 0.220 10 N C 1.434 176.944 175.510 -0.000 0.000 1.292 10 N CA 1.164 54.214 53.050 -0.000 0.000 0.871 10 N CB 0.494 38.981 38.487 -0.000 0.000 1.085 10 N HN 0.255 8.635 8.380 -0.000 0.000 0.438 11 L N 0.886 122.109 121.223 -0.000 0.000 2.610 11 L HA -0.053 4.287 4.340 -0.000 0.000 0.232 11 L C -0.144 176.726 176.870 -0.000 0.000 1.149 11 L CA 1.421 56.261 54.840 -0.000 0.000 0.872 11 L CB -0.149 41.910 42.059 -0.000 0.000 0.992 11 L HN 0.458 8.688 8.230 -0.000 0.000 0.447 12 D N -0.655 119.745 120.400 -0.000 0.000 2.170 12 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 12 D C -0.449 175.852 176.300 -0.000 0.000 1.004 12 D CA 1.278 55.278 54.000 -0.000 0.000 0.860 12 D CB 0.004 40.804 40.800 -0.000 0.000 0.931 12 D HN -0.100 8.172 8.370 -0.000 0.098 0.448 13 K N 0.000 120.400 120.400 -0.000 0.000 0.000 13 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 13 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 13 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 13 K HN 0.000 8.240 8.250 -0.000 0.010 0.000