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 1bkv_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPXGPXGITG ARGLAGPXGP XGPXGPXG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.900 174.900 -0.000 0.000 0.946 3 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 10 I N -0.856 119.714 120.570 -0.000 0.000 2.779 10 I HA 0.540 4.710 4.170 -0.000 0.000 0.285 10 I C 0.481 176.598 176.117 -0.000 0.000 1.134 10 I CA -0.401 60.899 61.300 -0.000 0.000 1.398 10 I CB 0.716 38.716 38.000 -0.000 0.000 1.404 10 I HN 0.379 8.589 8.210 -0.000 0.000 0.587 11 T N 4.266 118.820 114.554 -0.000 0.000 2.926 11 T HA 0.288 4.638 4.350 -0.000 0.000 0.307 11 T C 0.690 175.390 174.700 -0.000 0.000 1.059 11 T CA 0.131 62.231 62.100 -0.000 0.000 1.122 11 T CB 0.777 69.645 68.868 -0.000 0.000 0.972 11 T HN 0.925 9.165 8.240 -0.000 0.000 0.545 12 G N 0.570 109.370 108.800 -0.000 0.000 2.667 12 G HA2 0.480 4.440 3.960 -0.000 0.000 0.250 12 G HA3 0.480 4.440 3.960 -0.000 0.000 0.250 12 G C 0.152 175.052 174.900 -0.000 0.000 1.212 12 G CA -0.507 44.593 45.100 -0.000 0.000 0.874 12 G HN 1.011 9.301 8.290 -0.000 0.000 0.561 13 A N 0.427 123.247 122.820 -0.000 0.000 2.332 13 A HA 0.520 4.840 4.320 -0.000 0.000 0.258 13 A C 0.997 178.581 177.584 -0.000 0.000 1.087 13 A CA -0.427 51.610 52.037 -0.000 0.000 0.802 13 A CB 0.325 19.325 19.000 -0.000 0.000 1.042 13 A HN 0.728 8.878 8.150 -0.000 0.000 0.489 14 R N 0.145 120.645 120.500 -0.000 0.000 2.643 14 R HA 0.271 4.611 4.340 -0.000 0.000 0.270 14 R C 0.869 177.169 176.300 -0.000 0.000 1.061 14 R CA 0.637 56.737 56.100 -0.000 0.000 1.107 14 R CB 0.382 30.682 30.300 -0.000 0.000 0.999 14 R HN 0.905 9.175 8.270 -0.000 0.000 0.460 15 G N 2.305 111.105 108.800 -0.000 0.000 2.667 15 G HA2 0.129 4.089 3.960 -0.000 0.000 0.250 15 G HA3 0.129 4.089 3.960 -0.000 0.000 0.250 15 G C -0.509 174.391 174.900 -0.000 0.000 1.212 15 G CA -0.682 44.417 45.100 -0.000 0.000 0.874 15 G HN 0.520 8.810 8.290 -0.000 0.000 0.561 16 L N 0.849 122.072 121.223 -0.000 0.000 2.461 16 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 16 L C 1.147 178.017 176.870 -0.000 0.000 1.197 16 L CA 0.027 54.867 54.840 -0.000 0.000 0.836 16 L CB 0.409 42.468 42.059 -0.000 0.000 1.105 16 L HN 0.750 8.980 8.230 -0.000 0.000 0.477 17 A N 3.460 126.280 122.820 -0.000 0.000 2.483 17 A HA 0.470 4.790 4.320 -0.000 0.000 0.238 17 A C 0.641 178.225 177.584 -0.000 0.000 1.070 17 A CA 0.120 52.157 52.037 -0.000 0.000 0.770 17 A CB -0.510 18.490 19.000 -0.000 0.000 1.008 17 A HN 1.004 9.154 8.150 -0.000 0.000 0.497 18 G N 1.303 110.103 108.800 -0.000 0.000 2.634 18 G HA2 0.476 4.436 3.960 -0.000 0.000 0.255 18 G HA3 0.476 4.436 3.960 -0.000 0.000 0.255 18 G C -1.207 173.693 174.900 -0.000 0.000 1.205 18 G CA -0.508 44.592 45.100 -0.000 0.000 0.884 18 G HN 0.823 9.113 8.290 -0.000 0.000 0.549 30 G N 0.000 108.800 108.800 -0.000 0.000 5.446 30 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 30 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 30 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 30 G HN 0.000 8.290 8.290 -0.000 0.000 0.925