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 1tfc_1_D DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQE 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.350 175.328 0.037 0.000 0.993 687 H CA 0.000 56.055 56.048 0.011 0.000 1.023 687 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 688 K N 1.103 121.531 120.400 0.048 0.000 2.063 688 K HA 0.413 4.733 4.320 0.000 0.000 0.204 688 K C 2.163 178.826 176.600 0.104 0.000 1.039 688 K CA 1.071 57.410 56.287 0.086 0.000 0.957 688 K CB -0.743 31.789 32.500 0.054 0.000 0.764 688 K HN 0.540 nan 8.250 nan 0.000 0.447 689 I N 0.774 121.379 120.570 0.058 0.000 2.068 689 I HA -0.286 3.884 4.170 0.000 0.000 0.238 689 I C 2.624 178.766 176.117 0.043 0.000 1.046 689 I CA 1.678 63.002 61.300 0.040 0.000 1.306 689 I CB -0.410 37.605 38.000 0.025 0.000 1.023 689 I HN 0.307 nan 8.210 nan 0.000 0.399 690 L N 0.663 121.916 121.223 0.050 0.000 2.089 690 L HA -0.301 4.039 4.340 0.000 0.000 0.213 690 L C 2.620 179.533 176.870 0.071 0.000 1.079 690 L CA 2.184 57.053 54.840 0.048 0.000 0.758 690 L CB -0.975 41.112 42.059 0.048 0.000 0.891 690 L HN 0.325 nan 8.230 nan 0.000 0.433 691 H N -0.308 118.762 119.070 -0.000 0.000 2.321 691 H HA -0.177 4.379 4.556 -0.000 0.000 0.300 691 H C 2.483 177.811 175.328 -0.000 0.000 1.087 691 H CA 2.250 58.298 56.048 -0.000 0.000 1.319 691 H CB -0.084 29.678 29.762 -0.000 0.000 1.379 691 H HN 0.400 nan 8.280 nan 0.000 0.501 692 R N 0.013 120.453 120.500 -0.099 0.000 2.070 692 R HA -0.094 4.246 4.340 0.000 0.000 0.233 692 R C 2.384 178.616 176.300 -0.113 0.000 1.137 692 R CA 1.819 57.834 56.100 -0.141 0.000 0.945 692 R CB -0.402 29.873 30.300 -0.042 0.000 0.845 692 R HN 0.396 nan 8.270 nan 0.000 0.430 693 L N 0.652 121.841 121.223 -0.057 0.000 2.012 693 L HA -0.216 4.124 4.340 0.000 0.000 0.210 693 L C 2.520 179.360 176.870 -0.050 0.000 1.073 693 L CA 1.367 56.183 54.840 -0.041 0.000 0.748 693 L CB -0.474 41.575 42.059 -0.018 0.000 0.891 693 L HN 0.308 nan 8.230 nan 0.000 0.431 694 L N -0.946 120.246 121.223 -0.052 0.000 2.141 694 L HA -0.208 4.132 4.340 0.000 0.000 0.209 694 L C 2.636 179.462 176.870 -0.074 0.000 1.094 694 L CA 0.995 55.809 54.840 -0.044 0.000 0.763 694 L CB -0.496 41.555 42.059 -0.012 0.000 0.908 694 L HN 0.360 nan 8.230 nan 0.000 0.437 695 Q N 0.284 119.995 119.800 -0.149 0.000 2.224 695 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 695 Q C 0.665 176.605 176.000 -0.099 0.000 0.970 695 Q CA 0.679 56.379 55.803 -0.171 0.000 0.865 695 Q CB 0.207 28.747 28.738 -0.330 0.000 0.922 695 Q HN 0.496 nan 8.270 nan 0.000 0.445 696 E N 0.000 120.153 120.200 -0.079 0.000 2.725 696 E HA 0.000 4.350 4.350 0.000 0.000 0.291 696 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 696 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 696 E HN 0.000 nan 8.360 nan 0.000 0.440