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 1q1j_1_P DATA FIRST_RESID 305 DATA SEQUENCE KRIHIXXGPG RA 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 305 K HA 0.000 nan 4.320 nan 0.000 0.191 305 K C 0.000 176.584 176.600 -0.027 0.000 0.988 305 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 305 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 306 R N 1.090 121.565 120.500 -0.042 0.000 2.594 306 R HA 0.628 4.968 4.340 -0.000 0.000 0.265 306 R C -1.177 175.001 176.300 -0.203 0.000 1.070 306 R CA -1.089 54.926 56.100 -0.141 0.000 0.909 306 R CB 1.705 31.907 30.300 -0.162 0.000 1.243 306 R HN 0.515 nan 8.270 nan 0.000 0.455 307 I N 2.832 123.226 120.570 -0.294 0.000 2.433 307 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 307 I C -0.191 175.691 176.117 -0.391 0.000 1.001 307 I CA -0.578 60.589 61.300 -0.222 0.000 1.119 307 I CB 1.533 39.469 38.000 -0.106 0.000 1.289 307 I HN 0.510 nan 8.210 nan 0.000 0.438 308 H N 6.296 125.366 119.070 -0.000 0.000 2.539 308 H HA 0.535 5.091 4.556 -0.000 0.000 0.332 308 H C -0.270 175.058 175.328 -0.000 0.000 1.031 308 H CA -0.503 55.545 56.048 -0.000 0.000 1.206 308 H CB 2.589 32.351 29.762 -0.000 0.000 1.446 308 H HN 0.298 nan 8.280 nan 0.000 0.496 313 P HA 0.341 nan 4.420 nan 0.000 0.271 313 P C 1.049 178.350 177.300 0.001 0.000 1.226 313 P CA 1.474 64.578 63.100 0.007 0.000 0.765 313 P CB 1.037 32.740 31.700 0.005 0.000 0.835 314 G N 2.327 111.126 108.800 -0.001 0.000 2.189 314 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.267 314 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.267 314 G C 0.528 175.418 174.900 -0.017 0.000 0.975 314 G CA -0.116 44.978 45.100 -0.009 0.000 0.644 314 G HN 0.543 nan 8.290 nan 0.000 0.537 315 R N 0.201 120.696 120.500 -0.008 0.000 2.527 315 R HA 0.845 5.185 4.340 -0.000 0.000 0.236 315 R C 0.749 177.051 176.300 0.003 0.000 1.257 315 R CA 0.244 56.336 56.100 -0.015 0.000 1.088 315 R CB -0.195 30.119 30.300 0.024 0.000 1.396 315 R HN 0.706 nan 8.270 nan 0.000 0.571 316 A N 0.000 122.838 122.820 0.029 0.000 2.254 316 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 316 A CA 0.000 52.061 52.037 0.040 0.000 0.836 316 A CB 0.000 19.033 19.000 0.054 0.000 0.831 316 A HN 0.000 nan 8.150 nan 0.000 0.486