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 2l1b_1_B DATA FIRST_RESID 19 DATA SEQUENCE QLATKAARXS APATG 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 19 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 19 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 19 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 19 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 20 L N 5.047 126.270 121.223 -0.000 0.000 2.375 20 L HA 0.188 4.528 4.340 -0.000 0.000 0.276 20 L C -0.585 176.285 176.870 -0.000 0.000 1.162 20 L CA -0.296 54.544 54.840 -0.000 0.000 0.991 20 L CB -1.357 40.702 42.059 -0.000 0.000 1.315 20 L HN 0.425 8.655 8.230 -0.000 0.000 0.431 21 A N 4.267 127.087 122.820 -0.000 0.000 2.320 21 A HA 0.217 4.537 4.320 -0.000 0.000 0.287 21 A C -0.123 177.461 177.584 -0.000 0.000 1.181 21 A CA -0.562 51.475 52.037 -0.000 0.000 0.831 21 A CB 0.712 19.712 19.000 -0.000 0.000 1.102 21 A HN -0.037 8.113 8.150 -0.000 0.000 0.513 22 T N 4.078 118.632 114.554 -0.000 0.000 3.462 22 T HA -0.131 4.219 4.350 -0.000 0.000 0.257 22 T C -0.568 174.132 174.700 -0.000 0.000 1.015 22 T CA 0.232 62.332 62.100 -0.000 0.000 1.135 22 T CB -0.345 68.523 68.868 -0.000 0.000 1.061 22 T HN 0.311 8.551 8.240 -0.000 0.000 0.772 23 K N 7.691 128.091 120.400 -0.000 0.000 2.259 23 K HA 0.245 4.565 4.320 -0.000 0.000 0.249 23 K C -1.240 175.360 176.600 -0.000 0.000 0.942 23 K CA -1.046 55.241 56.287 -0.000 0.000 0.816 23 K CB 2.106 34.606 32.500 -0.000 0.000 1.155 23 K HN -0.433 7.795 8.250 -0.000 0.022 0.428 24 A N 2.017 124.837 122.820 -0.000 0.000 2.359 24 A HA 0.323 4.643 4.320 -0.000 0.000 0.303 24 A C -1.034 176.550 177.584 -0.000 0.000 1.066 24 A CA -0.107 51.930 52.037 -0.000 0.000 0.730 24 A CB 1.124 20.124 19.000 -0.000 0.000 1.211 24 A HN 0.233 8.383 8.150 -0.000 0.000 0.439 25 A N 3.082 125.902 122.820 -0.000 0.000 2.468 25 A HA 0.544 4.864 4.320 -0.000 0.000 0.277 25 A C -0.791 176.793 177.584 -0.000 0.000 1.203 25 A CA -0.550 51.487 52.037 -0.000 0.000 0.932 25 A CB 1.071 20.071 19.000 -0.000 0.000 1.438 25 A HN 0.574 8.724 8.150 -0.000 0.000 0.468 29 A N 1.967 124.787 122.820 -0.000 0.000 2.435 29 A HA -0.137 4.183 4.320 -0.000 0.000 0.686 29 A C -2.164 175.420 177.584 -0.000 0.000 0.138 29 A CA 0.283 52.320 52.037 -0.000 0.000 0.025 29 A CB -0.740 18.260 19.000 -0.000 0.000 3.974 29 A HN -0.130 8.020 8.150 -0.000 0.000 0.548 30 P HA -0.126 4.294 4.420 -0.000 0.000 0.220 30 P C -0.266 177.034 177.300 -0.000 0.000 1.148 30 P CA 1.188 64.288 63.100 -0.000 0.000 0.803 30 P CB 0.464 32.164 31.700 -0.000 0.000 0.782 31 A N -0.256 122.564 122.820 -0.000 0.000 2.412 31 A HA 0.296 4.616 4.320 -0.000 0.000 0.334 31 A C -1.072 176.512 177.584 -0.000 0.000 1.419 31 A CA -0.420 51.617 52.037 -0.000 0.000 0.930 31 A CB -0.321 18.679 19.000 -0.000 0.000 1.149 31 A HN -0.230 7.890 8.150 -0.000 0.030 0.515 32 T N 1.719 116.273 114.554 -0.000 0.000 3.097 32 T HA 0.087 4.437 4.350 -0.000 0.000 0.332 32 T C -0.785 173.915 174.700 -0.000 0.000 1.269 32 T CA -0.280 61.820 62.100 -0.000 0.000 1.076 32 T CB 0.850 69.718 68.868 -0.000 0.000 1.209 32 T HN 0.082 8.322 8.240 -0.000 0.000 0.474 33 G N 0.000 108.800 108.800 -0.000 0.000 0.000 33 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 33 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 33 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 33 G HN 0.000 8.290 8.290 -0.000 0.000 0.000