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 1yye_1_D DATA FIRST_RESID 604 DATA SEQUENCE HKLVQLLTTT 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 604 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 604 H C 0.000 175.328 175.328 -0.000 0.000 0.993 604 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 604 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 605 K N 2.169 122.663 120.400 0.156 0.000 2.015 605 K HA -0.117 4.204 4.320 0.000 0.000 0.216 605 K C 2.123 178.756 176.600 0.054 0.000 1.052 605 K CA 2.014 58.343 56.287 0.069 0.000 0.937 605 K CB -0.640 31.877 32.500 0.029 0.000 0.719 605 K HN 0.138 nan 8.250 nan 0.000 0.446 606 L N 0.192 121.447 121.223 0.054 0.000 1.994 606 L HA -0.121 4.219 4.340 0.000 0.000 0.208 606 L C 2.160 179.049 176.870 0.032 0.000 1.071 606 L CA 1.619 56.481 54.840 0.037 0.000 0.745 606 L CB -0.857 41.224 42.059 0.035 0.000 0.892 606 L HN 0.068 nan 8.230 nan 0.000 0.431 607 V N -0.274 119.662 119.914 0.037 0.000 2.392 607 V HA -0.345 3.775 4.120 0.000 0.000 0.249 607 V C 2.597 178.699 176.094 0.014 0.000 1.059 607 V CA 2.037 64.347 62.300 0.016 0.000 1.051 607 V CB -0.751 31.070 31.823 -0.002 0.000 0.658 607 V HN 0.575 nan 8.190 nan 0.000 0.455 608 Q N -0.383 119.433 119.800 0.027 0.000 2.020 608 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 608 Q C 2.320 178.330 176.000 0.017 0.000 0.982 608 Q CA 1.653 57.470 55.803 0.023 0.000 0.838 608 Q CB -0.288 28.472 28.738 0.036 0.000 0.899 608 Q HN 0.544 nan 8.270 nan 0.000 0.423 609 L N 0.289 121.523 121.223 0.019 0.000 2.131 609 L HA -0.200 4.140 4.340 0.000 0.000 0.210 609 L C 2.271 179.146 176.870 0.010 0.000 1.092 609 L CA 0.849 55.698 54.840 0.014 0.000 0.759 609 L CB -0.373 41.694 42.059 0.014 0.000 0.903 609 L HN 0.254 nan 8.230 nan 0.000 0.435 610 L N -0.769 120.460 121.223 0.010 0.000 2.109 610 L HA -0.122 4.218 4.340 0.000 0.000 0.207 610 L C 2.591 179.463 176.870 0.004 0.000 1.086 610 L CA 1.824 56.668 54.840 0.006 0.000 0.760 610 L CB -0.476 41.586 42.059 0.006 0.000 0.910 610 L HN 0.458 nan 8.230 nan 0.000 0.437 611 T N -7.425 107.131 114.554 0.003 0.000 2.978 611 T HA 0.017 4.367 4.350 0.000 0.000 0.248 611 T C 1.623 176.323 174.700 0.001 0.000 1.018 611 T CA 0.496 62.596 62.100 0.000 0.000 1.026 611 T CB 0.158 69.024 68.868 -0.003 0.000 1.032 611 T HN -0.033 nan 8.240 nan 0.000 0.485 612 T N 2.270 116.826 114.554 0.003 0.000 3.054 612 T HA 0.205 4.555 4.350 0.000 0.000 0.259 612 T C 0.766 175.469 174.700 0.005 0.000 1.092 612 T CA 0.657 62.759 62.100 0.004 0.000 1.121 612 T CB -0.010 68.862 68.868 0.006 0.000 0.912 612 T HN 0.470 nan 8.240 nan 0.000 0.489 613 T N 0.000 114.557 114.554 0.005 0.000 3.816 613 T HA 0.000 4.350 4.350 0.000 0.000 0.228 613 T CA 0.000 62.103 62.100 0.005 0.000 1.349 613 T CB 0.000 68.872 68.868 0.007 0.000 0.612 613 T HN 0.000 nan 8.240 nan 0.000 0.658