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 1n4h_1_B DATA FIRST_RESID 691 DATA SEQUENCE HKILHRLLQE 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 691 H HA 0.000 nan 4.556 nan 0.000 0.296 691 H C 0.000 175.383 175.328 0.092 0.000 0.993 691 H CA 0.000 56.087 56.048 0.066 0.000 1.023 691 H CB 0.000 29.803 29.762 0.068 0.000 1.292 692 K N 1.315 121.775 120.400 0.101 0.000 2.009 692 K HA -0.104 4.219 4.320 0.005 0.000 0.210 692 K C 1.344 178.010 176.600 0.110 0.000 1.049 692 K CA 1.956 58.286 56.287 0.072 0.000 0.929 692 K CB 0.083 32.592 32.500 0.015 0.000 0.714 692 K HN 0.482 nan 8.250 nan 0.000 0.440 693 I N 0.847 121.473 120.570 0.094 0.000 2.142 693 I HA -0.291 3.883 4.170 0.005 0.000 0.240 693 I C 2.411 178.585 176.117 0.096 0.000 1.078 693 I CA 0.722 62.070 61.300 0.081 0.000 1.343 693 I CB -0.355 37.681 38.000 0.060 0.000 1.046 693 I HN 0.209 nan 8.210 nan 0.000 0.405 694 L N 0.343 121.633 121.223 0.111 0.000 2.079 694 L HA -0.281 4.062 4.340 0.005 0.000 0.210 694 L C 2.656 179.570 176.870 0.073 0.000 1.081 694 L CA 1.995 56.877 54.840 0.070 0.000 0.752 694 L CB -1.015 41.071 42.059 0.046 0.000 0.896 694 L HN 0.297 nan 8.230 nan 0.000 0.433 695 H N -0.240 118.857 119.070 0.046 0.000 2.353 695 H HA -0.162 4.395 4.556 0.002 0.000 0.300 695 H C 2.436 177.776 175.328 0.022 0.000 1.090 695 H CA 1.949 58.017 56.048 0.034 0.000 1.327 695 H CB 0.170 29.962 29.762 0.049 0.000 1.383 695 H HN 0.338 nan 8.280 nan 0.000 0.508 696 R N 0.368 120.983 120.500 0.191 0.000 2.075 696 R HA -0.081 4.262 4.340 0.005 0.000 0.232 696 R C 2.627 178.969 176.300 0.071 0.000 1.126 696 R CA 1.071 57.240 56.100 0.116 0.000 0.963 696 R CB -0.173 30.171 30.300 0.073 0.000 0.858 696 R HN 0.276 nan 8.270 nan 0.000 0.435 697 L N 0.705 121.959 121.223 0.051 0.000 2.083 697 L HA -0.193 4.150 4.340 0.005 0.000 0.209 697 L C 2.507 179.383 176.870 0.009 0.000 1.083 697 L CA 1.057 55.912 54.840 0.025 0.000 0.752 697 L CB -0.409 41.660 42.059 0.018 0.000 0.899 697 L HN 0.294 nan 8.230 nan 0.000 0.433 698 L N -0.504 120.715 121.223 -0.006 0.000 2.191 698 L HA -0.220 4.123 4.340 0.005 0.000 0.212 698 L C 2.272 179.133 176.870 -0.016 0.000 1.103 698 L CA 1.290 56.109 54.840 -0.035 0.000 0.769 698 L CB -0.194 41.804 42.059 -0.101 0.000 0.908 698 L HN 0.446 nan 8.230 nan 0.000 0.438 699 Q N -1.218 118.591 119.800 0.016 0.000 2.282 699 Q HA 0.031 4.374 4.340 0.005 0.000 0.206 699 Q C 0.467 176.483 176.000 0.026 0.000 0.878 699 Q CA -0.241 55.579 55.803 0.029 0.000 0.944 699 Q CB 0.561 29.340 28.738 0.069 0.000 1.100 699 Q HN 0.275 nan 8.270 nan 0.000 0.509 700 E N 0.000 120.214 120.200 0.023 0.000 2.725 700 E HA 0.000 4.353 4.350 0.005 0.000 0.291 700 E CA 0.000 56.411 56.400 0.018 0.000 0.976 700 E CB 0.000 29.710 29.700 0.016 0.000 0.812 700 E HN 0.000 nan 8.360 nan 0.000 0.440