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 1uti_1_D DATA FIRST_RESID 1 DATA SEQUENCE GQPPLVPPRK EKMRGK 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 Q N 1.638 121.438 119.800 -0.000 0.000 2.327 2 Q HA 0.415 4.755 4.340 -0.000 0.000 0.254 2 Q C -2.166 173.834 176.000 -0.000 0.000 0.952 2 Q CA -1.261 54.542 55.803 -0.000 0.000 0.884 2 Q CB 0.978 29.716 28.738 -0.000 0.000 1.224 2 Q HN 0.201 8.471 8.270 -0.000 0.000 0.422 3 P HA 0.106 4.526 4.420 -0.000 0.000 0.270 3 P C -2.262 175.038 177.300 -0.000 0.000 1.223 3 P CA -0.829 62.271 63.100 -0.000 0.000 0.785 3 P CB -0.322 31.378 31.700 -0.000 0.000 0.923 4 P HA 0.146 4.566 4.420 -0.000 0.000 0.274 4 P C -0.329 176.971 177.300 -0.000 0.000 1.256 4 P CA -0.296 62.804 63.100 -0.000 0.000 0.795 4 P CB 0.611 32.311 31.700 -0.000 0.000 1.038 5 L N 0.157 121.380 121.223 -0.000 0.000 2.483 5 L HA 0.097 4.437 4.340 -0.000 0.000 0.275 5 L C 0.548 177.418 176.870 -0.000 0.000 1.220 5 L CA -0.564 54.276 54.840 -0.000 0.000 0.833 5 L CB 0.105 42.164 42.059 -0.000 0.000 1.102 5 L HN 0.109 8.339 8.230 -0.000 0.000 0.490 6 V N 2.998 122.912 119.914 -0.000 0.000 2.614 6 V HA 0.158 4.278 4.120 -0.000 0.000 0.291 6 V C -1.498 174.596 176.094 -0.000 0.000 1.049 6 V CA -1.290 61.010 62.300 -0.000 0.000 1.038 6 V CB 0.584 32.407 31.823 -0.000 0.000 0.980 6 V HN 0.707 8.897 8.190 -0.000 0.000 0.481 7 P HA 0.235 4.655 4.420 -0.000 0.000 0.271 7 P C -2.691 174.609 177.300 -0.000 0.000 1.233 7 P CA -1.349 61.751 63.100 -0.000 0.000 0.789 7 P CB -0.491 31.209 31.700 -0.000 0.000 0.951 8 P HA 0.101 4.521 4.420 -0.000 0.000 0.264 8 P C 0.831 178.131 177.300 -0.000 0.000 1.183 8 P CA 0.110 63.210 63.100 -0.000 0.000 0.763 8 P CB 0.315 32.015 31.700 -0.000 0.000 0.807 9 R N 3.123 123.623 120.500 -0.000 0.000 2.152 9 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 9 R C 2.011 178.311 176.300 -0.000 0.000 1.117 9 R CA 1.476 57.576 56.100 -0.000 0.000 0.981 9 R CB -0.546 29.754 30.300 -0.000 0.000 0.870 9 R HN 0.563 8.833 8.270 -0.000 0.000 0.451 10 K N 0.260 120.660 120.400 -0.000 0.000 2.280 10 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 10 K C 0.869 177.469 176.600 -0.000 0.000 1.047 10 K CA 1.552 57.840 56.287 -0.000 0.000 0.942 10 K CB -0.033 32.467 32.500 -0.000 0.000 0.739 10 K HN 0.224 8.474 8.250 -0.000 0.000 0.457 11 E N 1.121 121.321 120.200 -0.000 0.000 2.511 11 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 11 E C 1.266 177.866 176.600 -0.000 0.000 1.066 11 E CA 0.183 56.583 56.400 -0.000 0.000 0.871 11 E CB 0.205 29.905 29.700 -0.000 0.000 0.863 11 E HN 0.351 8.711 8.360 -0.000 0.000 0.520 12 K N 0.279 120.679 120.400 -0.000 0.000 2.147 12 K HA -0.040 4.279 4.320 -0.000 0.000 0.205 12 K C 1.043 177.643 176.600 -0.000 0.000 1.049 12 K CA 0.625 56.912 56.287 -0.000 0.000 0.936 12 K CB 0.044 32.544 32.500 -0.000 0.000 0.722 12 K HN 0.147 8.397 8.250 -0.000 0.000 0.446 13 M N 1.002 120.602 119.600 -0.000 0.000 2.219 13 M HA 0.033 4.513 4.480 -0.000 0.000 0.307 13 M C 0.640 176.940 176.300 -0.000 0.000 1.116 13 M CA 0.161 55.461 55.300 -0.000 0.000 1.181 13 M CB 0.217 32.817 32.600 -0.000 0.000 1.410 13 M HN 0.033 8.323 8.290 -0.000 0.000 0.454 14 R N -0.167 120.333 120.500 -0.000 0.000 2.738 14 R HA 0.213 4.553 4.340 -0.000 0.000 0.268 14 R C 0.787 177.087 176.300 -0.000 0.000 1.062 14 R CA 1.183 57.283 56.100 -0.000 0.000 1.158 14 R CB 0.291 30.591 30.300 -0.000 0.000 1.046 14 R HN 0.965 9.235 8.270 -0.000 0.000 0.493 15 G N 2.444 111.244 108.800 -0.000 0.000 2.147 15 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.244 15 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.244 15 G C 0.044 174.944 174.900 -0.000 0.000 1.005 15 G CA 0.701 45.801 45.100 -0.000 0.000 0.713 15 G HN 0.966 9.256 8.290 -0.000 0.000 0.515 16 K N 0.000 120.400 120.400 -0.000 0.000 2.780 16 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 16 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 16 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 16 K HN 0.000 8.250 8.250 -0.000 0.000 0.543