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 2hcd_1_B DATA FIRST_RESID 686 DATA SEQUENCE RHKILHRLLQ 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 686 R HA 0.000 nan 4.340 nan 0.000 0.208 686 R C 0.000 176.285 176.300 -0.024 0.000 0.893 686 R CA 0.000 56.015 56.100 -0.142 0.000 0.921 686 R CB 0.000 nan 30.300 nan 0.000 0.687 687 H N 1.371 120.479 119.070 0.064 0.000 2.819 687 H HA -0.144 4.412 4.556 0.000 0.000 0.323 687 H C 0.846 176.243 175.328 0.116 0.000 1.243 687 H CA 1.018 57.123 56.048 0.095 0.000 1.163 687 H CB -1.681 28.163 29.762 0.137 0.000 1.493 687 H HN 0.774 nan 8.280 nan 0.000 0.434 688 K N 0.314 120.794 120.400 0.132 0.000 2.000 688 K HA -0.168 4.152 4.320 0.000 0.000 0.218 688 K C 2.263 178.937 176.600 0.124 0.000 1.053 688 K CA 2.040 58.383 56.287 0.093 0.000 0.946 688 K CB -0.024 32.501 32.500 0.041 0.000 0.723 688 K HN 0.293 nan 8.250 nan 0.000 0.446 689 I N 1.275 121.906 120.570 0.102 0.000 2.099 689 I HA -0.307 3.863 4.170 0.000 0.000 0.239 689 I C 2.480 178.647 176.117 0.084 0.000 1.066 689 I CA 1.283 62.631 61.300 0.080 0.000 1.324 689 I CB -0.381 37.654 38.000 0.060 0.000 1.037 689 I HN 0.170 nan 8.210 nan 0.000 0.401 690 L N -0.166 121.111 121.223 0.089 0.000 2.263 690 L HA -0.287 4.053 4.340 0.000 0.000 0.216 690 L C 2.502 179.376 176.870 0.005 0.000 1.111 690 L CA 1.453 56.307 54.840 0.025 0.000 0.773 690 L CB -0.490 41.548 42.059 -0.035 0.000 0.906 690 L HN 0.363 nan 8.230 nan 0.000 0.439 691 H N -1.362 117.729 119.070 0.035 0.000 2.343 691 H HA -0.051 4.505 4.556 -0.000 0.000 0.303 691 H C 2.396 177.734 175.328 0.017 0.000 1.068 691 H CA 1.049 57.114 56.048 0.028 0.000 1.359 691 H CB 0.256 30.045 29.762 0.045 0.000 1.402 691 H HN -0.023 nan 8.280 nan 0.000 0.515 692 R N 0.583 121.175 120.500 0.154 0.000 2.096 692 R HA -0.096 4.244 4.340 0.000 0.000 0.235 692 R C 2.155 178.482 176.300 0.045 0.000 1.127 692 R CA 1.023 57.175 56.100 0.087 0.000 0.968 692 R CB -0.472 29.867 30.300 0.066 0.000 0.861 692 R HN 0.373 nan 8.270 nan 0.000 0.440 693 L N 0.419 121.659 121.223 0.029 0.000 2.093 693 L HA -0.127 4.213 4.340 0.000 0.000 0.208 693 L C 1.982 178.845 176.870 -0.011 0.000 1.085 693 L CA 0.875 55.718 54.840 0.006 0.000 0.755 693 L CB -0.320 41.739 42.059 -0.001 0.000 0.904 693 L HN 0.140 nan 8.230 nan 0.000 0.435 694 L N 0.504 121.708 121.223 -0.032 0.000 2.737 694 L HA 0.023 4.363 4.340 0.000 0.000 0.246 694 L C 1.013 177.867 176.870 -0.026 0.000 1.153 694 L CA 0.201 55.010 54.840 -0.051 0.000 0.920 694 L CB -1.536 40.457 42.059 -0.110 0.000 1.090 694 L HN 0.523 nan 8.230 nan 0.000 0.430 695 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 695 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 695 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 695 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 695 Q HN 0.000 nan 8.270 nan 0.000 0.481