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 1ugy_1_D DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 4 S N -0.374 115.325 115.700 -0.002 0.000 2.713 4 S HA 0.802 5.272 4.470 -0.000 0.000 0.277 4 S C 1.194 175.793 174.600 -0.001 0.000 1.168 4 S CA 0.097 58.297 58.200 -0.001 0.000 0.994 4 S CB 1.457 64.656 63.200 -0.002 0.000 1.054 4 S HN 2.061 nan 8.310 nan 0.000 0.555 5 G N -0.467 108.332 108.800 -0.001 0.000 3.383 5 G HA2 0.344 4.304 3.960 -0.000 0.000 0.251 5 G HA3 0.344 4.304 3.960 -0.000 0.000 0.251 5 G C -0.038 174.862 174.900 0.000 0.000 1.203 5 G CA -0.367 44.733 45.100 -0.000 0.000 0.852 5 G HN 0.619 nan 8.290 nan 0.000 0.531 6 I N 1.153 121.722 120.570 -0.000 0.000 2.321 6 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 6 I C 0.589 176.706 176.117 0.000 0.000 0.998 6 I CA -0.540 60.760 61.300 0.000 0.000 1.227 6 I CB 1.805 39.804 38.000 -0.000 0.000 1.368 6 I HN -0.013 nan 8.210 nan 0.000 0.466 7 S N 5.666 121.367 115.700 0.001 0.000 2.572 7 S HA 0.194 4.664 4.470 -0.000 0.000 0.279 7 S C -0.297 174.304 174.600 0.001 0.000 1.341 7 S CA -0.110 58.091 58.200 0.001 0.000 1.043 7 S CB 0.556 63.757 63.200 0.002 0.000 0.887 7 S HN 0.587 nan 8.310 nan 0.000 0.516 8 Q N 0.932 120.733 119.800 0.001 0.000 2.387 8 Q HA 0.629 4.969 4.340 -0.000 0.000 0.273 8 Q C -0.659 175.343 176.000 0.003 0.000 1.089 8 Q CA -0.871 54.933 55.803 0.001 0.000 0.824 8 Q CB 2.209 30.947 28.738 -0.000 0.000 1.367 8 Q HN 0.813 nan 8.270 nan 0.000 0.443 9 T N -2.545 112.011 114.554 0.004 0.000 2.868 9 T HA 0.465 4.815 4.350 -0.000 0.000 0.306 9 T C -0.706 173.998 174.700 0.006 0.000 1.224 9 T CA -0.626 61.477 62.100 0.006 0.000 1.012 9 T CB 1.133 70.006 68.868 0.009 0.000 1.221 9 T HN 0.276 nan 8.240 nan 0.000 0.499 10 V N 3.252 123.171 119.914 0.009 0.000 2.655 10 V HA 0.314 4.434 4.120 -0.000 0.000 0.300 10 V C -0.111 175.991 176.094 0.013 0.000 1.044 10 V CA -0.243 62.062 62.300 0.009 0.000 1.095 10 V CB 0.233 32.065 31.823 0.015 0.000 0.952 10 V HN 0.672 nan 8.190 nan 0.000 0.485 11 I N 5.852 126.425 120.570 0.004 0.000 2.447 11 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 11 I C -0.145 175.962 176.117 -0.016 0.000 1.023 11 I CA -0.664 60.637 61.300 0.002 0.000 1.083 11 I CB 1.584 39.577 38.000 -0.011 0.000 1.245 11 I HN 0.447 nan 8.210 nan 0.000 0.434 12 V N 2.710 122.628 119.914 0.006 0.000 2.667 12 V HA 1.119 5.239 4.120 -0.000 0.000 0.308 12 V C 0.261 176.236 176.094 -0.198 0.000 1.048 12 V CA -0.116 62.156 62.300 -0.047 0.000 0.928 12 V CB 1.174 33.064 31.823 0.111 0.000 1.004 12 V HN 1.221 nan 8.190 nan 0.000 0.444 13 G N 3.318 111.771 108.800 -0.580 0.000 2.331 13 G HA2 0.232 4.192 3.960 -0.000 0.000 0.402 13 G HA3 0.232 4.192 3.960 -0.000 0.000 0.402 13 G C -2.907 171.671 174.900 -0.537 0.000 1.275 13 G CA -0.227 44.332 45.100 -0.903 0.000 1.003 13 G HN 1.082 nan 8.290 nan 0.000 0.500 14 P HA 0.654 nan 4.420 nan 0.000 0.280 14 P C -1.131 175.881 177.300 -0.479 0.000 1.272 14 P CA -0.504 62.392 63.100 -0.340 0.000 0.819 14 P CB 1.084 32.706 31.700 -0.130 0.000 1.122 15 W N -0.451 120.849 121.300 -0.000 0.000 2.656 15 W HA 0.483 5.143 4.660 -0.000 0.000 0.327 15 W C 0.422 176.941 176.519 -0.000 0.000 1.041 15 W CA 0.560 57.905 57.345 -0.000 0.000 1.229 15 W CB 1.893 31.352 29.460 -0.000 0.000 1.397 15 W HN 0.982 nan 8.180 nan 0.000 0.479 16 G N 0.955 109.868 108.800 0.188 0.000 2.337 16 G HA2 0.219 4.179 3.960 -0.000 0.000 0.197 16 G HA3 0.219 4.179 3.960 -0.000 0.000 0.197 16 G C -0.486 174.449 174.900 0.058 0.000 1.238 16 G CA -0.355 44.812 45.100 0.112 0.000 1.119 16 G HN 0.817 nan 8.290 nan 0.000 0.514 17 A N -0.021 122.823 122.820 0.040 0.000 2.577 17 A HA 0.530 4.850 4.320 -0.000 0.000 0.233 17 A C 0.678 178.266 177.584 0.006 0.000 1.076 17 A CA 2.143 54.193 52.037 0.021 0.000 0.767 17 A CB 0.342 19.352 19.000 0.017 0.000 1.017 17 A HN 1.499 nan 8.150 nan 0.000 0.511 18 K N 0.000 120.399 120.400 -0.001 0.000 2.780 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 18 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 18 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543