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 2zy0_1_B DATA FIRST_RESID 472 DATA SEQUENCE HKILHRLLQD 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 472 H HA 0.000 nan 4.556 nan 0.000 0.296 472 H C 0.000 175.431 175.328 0.172 0.000 0.993 472 H CA 0.000 56.109 56.048 0.102 0.000 1.023 472 H CB 0.000 29.775 29.762 0.021 0.000 1.292 473 K N 0.875 121.375 120.400 0.167 0.000 1.991 473 K HA -0.106 4.217 4.320 0.004 0.000 0.212 473 K C 1.338 178.020 176.600 0.137 0.000 1.049 473 K CA 2.053 58.422 56.287 0.137 0.000 0.932 473 K CB 0.040 32.580 32.500 0.066 0.000 0.717 473 K HN 0.382 nan 8.250 nan 0.000 0.441 474 I N 0.922 121.548 120.570 0.093 0.000 2.226 474 I HA -0.270 3.902 4.170 0.004 0.000 0.245 474 I C 2.373 178.519 176.117 0.048 0.000 1.100 474 I CA 0.681 62.017 61.300 0.060 0.000 1.374 474 I CB -0.321 37.702 38.000 0.039 0.000 1.057 474 I HN 0.099 nan 8.210 nan 0.000 0.413 475 L N 0.648 121.888 121.223 0.029 0.000 2.012 475 L HA -0.255 4.088 4.340 0.004 0.000 0.210 475 L C 2.499 179.334 176.870 -0.058 0.000 1.073 475 L CA 2.132 56.941 54.840 -0.051 0.000 0.748 475 L CB -0.972 41.004 42.059 -0.137 0.000 0.891 475 L HN 0.229 nan 8.230 nan 0.000 0.431 476 H N -1.086 118.013 119.070 0.048 0.000 2.353 476 H HA -0.096 4.461 4.556 0.002 0.000 0.300 476 H C 2.368 177.711 175.328 0.025 0.000 1.090 476 H CA 1.860 57.932 56.048 0.039 0.000 1.327 476 H CB 0.037 29.829 29.762 0.049 0.000 1.383 476 H HN 0.260 nan 8.280 nan 0.000 0.508 477 R N 0.084 120.672 120.500 0.147 0.000 2.096 477 R HA -0.074 4.268 4.340 0.004 0.000 0.235 477 R C 2.083 178.414 176.300 0.052 0.000 1.127 477 R CA 1.114 57.263 56.100 0.082 0.000 0.968 477 R CB -0.128 30.209 30.300 0.063 0.000 0.861 477 R HN 0.296 nan 8.270 nan 0.000 0.440 478 L N 0.185 121.430 121.223 0.037 0.000 2.240 478 L HA -0.065 4.278 4.340 0.004 0.000 0.211 478 L C 1.983 178.860 176.870 0.012 0.000 1.106 478 L CA 0.711 55.561 54.840 0.017 0.000 0.793 478 L CB -0.088 41.974 42.059 0.005 0.000 0.927 478 L HN 0.215 nan 8.230 nan 0.000 0.446 479 L N -0.928 120.303 121.223 0.013 0.000 2.341 479 L HA -0.099 4.244 4.340 0.004 0.000 0.214 479 L C 2.461 179.346 176.870 0.025 0.000 1.115 479 L CA 0.262 55.107 54.840 0.009 0.000 0.820 479 L CB -0.068 41.985 42.059 -0.009 0.000 0.944 479 L HN 0.234 nan 8.230 nan 0.000 0.452 480 Q N 0.523 120.348 119.800 0.041 0.000 2.049 480 Q HA -0.085 4.258 4.340 0.004 0.000 0.198 480 Q C 0.602 176.617 176.000 0.025 0.000 0.971 480 Q CA 1.181 57.008 55.803 0.040 0.000 0.833 480 Q CB 0.007 28.774 28.738 0.050 0.000 0.896 480 Q HN 0.530 nan 8.270 nan 0.000 0.434 481 D N 0.000 120.413 120.400 0.022 0.000 6.856 481 D HA 0.000 4.643 4.640 0.004 0.000 0.175 481 D CA 0.000 54.009 54.000 0.015 0.000 0.868 481 D CB 0.000 40.808 40.800 0.014 0.000 0.688 481 D HN 0.000 nan 8.370 nan 0.000 0.683