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 1mzn_1_B DATA FIRST_RESID 471 DATA SEQUENCE KHKILHRLLQ D 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 471 K HA 0.000 nan 4.320 nan 0.000 0.191 471 K C 0.000 176.331 176.600 -0.449 0.000 0.988 471 K CA 0.000 55.992 56.287 -0.491 0.000 0.838 471 K CB 0.000 32.271 32.500 -0.381 0.000 1.064 472 H N 0.836 119.938 119.070 0.053 0.000 2.592 472 H HA -0.233 4.321 4.556 -0.003 0.000 0.323 472 H C 1.036 176.480 175.328 0.193 0.000 1.117 472 H CA 1.364 57.507 56.048 0.159 0.000 1.120 472 H CB -0.989 28.945 29.762 0.287 0.000 1.561 472 H HN 0.633 nan 8.280 nan 0.000 0.409 473 K N 0.682 121.147 120.400 0.108 0.000 2.015 473 K HA -0.164 4.150 4.320 -0.010 0.000 0.216 473 K C 2.121 178.794 176.600 0.121 0.000 1.052 473 K CA 2.081 58.407 56.287 0.065 0.000 0.937 473 K CB -0.017 32.495 32.500 0.019 0.000 0.719 473 K HN 0.413 nan 8.250 nan 0.000 0.446 474 I N 0.789 121.425 120.570 0.109 0.000 2.142 474 I HA -0.293 3.871 4.170 -0.010 0.000 0.240 474 I C 2.446 178.622 176.117 0.098 0.000 1.078 474 I CA 0.755 62.107 61.300 0.086 0.000 1.343 474 I CB -0.376 37.661 38.000 0.062 0.000 1.046 474 I HN 0.257 nan 8.210 nan 0.000 0.405 475 L N 0.664 121.958 121.223 0.117 0.000 2.043 475 L HA -0.277 4.057 4.340 -0.010 0.000 0.212 475 L C 2.469 179.360 176.870 0.034 0.000 1.075 475 L CA 2.153 57.026 54.840 0.055 0.000 0.752 475 L CB -0.928 41.142 42.059 0.019 0.000 0.891 475 L HN 0.219 nan 8.230 nan 0.000 0.432 476 H N -0.683 118.422 119.070 0.058 0.000 2.353 476 H HA -0.046 4.506 4.556 -0.007 0.000 0.300 476 H C 2.379 177.724 175.328 0.028 0.000 1.090 476 H CA 1.942 58.017 56.048 0.046 0.000 1.327 476 H CB -0.068 29.725 29.762 0.053 0.000 1.383 476 H HN 0.288 nan 8.280 nan 0.000 0.508 477 R N 0.036 120.627 120.500 0.151 0.000 2.096 477 R HA -0.087 4.247 4.340 -0.010 0.000 0.235 477 R C 2.165 178.495 176.300 0.050 0.000 1.127 477 R CA 1.234 57.384 56.100 0.083 0.000 0.968 477 R CB -0.278 30.059 30.300 0.063 0.000 0.861 477 R HN 0.286 nan 8.270 nan 0.000 0.440 478 L N 0.345 121.592 121.223 0.040 0.000 2.156 478 L HA -0.138 4.196 4.340 -0.010 0.000 0.208 478 L C 2.222 179.095 176.870 0.005 0.000 1.095 478 L CA 0.982 55.833 54.840 0.018 0.000 0.770 478 L CB -0.242 41.824 42.059 0.011 0.000 0.914 478 L HN 0.195 nan 8.230 nan 0.000 0.439 479 L N -0.795 120.425 121.223 -0.005 0.000 2.131 479 L HA -0.137 4.197 4.340 -0.010 0.000 0.206 479 L C 2.720 179.588 176.870 -0.003 0.000 1.087 479 L CA 0.714 55.542 54.840 -0.020 0.000 0.767 479 L CB -0.472 41.551 42.059 -0.060 0.000 0.917 479 L HN 0.330 nan 8.230 nan 0.000 0.441 480 Q N 0.535 120.345 119.800 0.016 0.000 2.083 480 Q HA -0.104 4.230 4.340 -0.010 0.000 0.198 480 Q C 0.278 176.289 176.000 0.018 0.000 0.969 480 Q CA 0.965 56.783 55.803 0.024 0.000 0.838 480 Q CB -0.169 28.596 28.738 0.045 0.000 0.900 480 Q HN 0.385 nan 8.270 nan 0.000 0.436 481 D N 0.000 120.411 120.400 0.019 0.000 0.000 481 D HA 0.000 4.634 4.640 -0.010 0.000 0.000 481 D CA 0.000 54.008 54.000 0.014 0.000 0.000 481 D CB 0.000 40.808 40.800 0.013 0.000 0.000 481 D HN 0.000 nan 8.370 nan 0.000 0.000