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 3erd_1_D DATA FIRST_RESID 686 DATA SEQUENCE KHKILHRLLQ DS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 686 K C 0.000 176.724 176.600 0.207 0.000 0.988 686 K CA 0.000 56.365 56.287 0.130 0.000 0.838 686 K CB 0.000 32.570 32.500 0.116 0.000 1.064 687 H N 1.370 120.507 119.070 0.111 0.000 2.668 687 H HA 0.597 5.153 4.556 0.000 0.000 0.303 687 H C -0.456 174.932 175.328 0.100 0.000 1.074 687 H CA 0.324 56.451 56.048 0.131 0.000 1.406 687 H CB 0.603 30.405 29.762 0.067 0.000 1.442 687 H HN 0.473 nan 8.280 nan 0.000 0.482 688 K N 5.105 125.382 120.400 -0.206 0.000 2.427 688 K HA 0.191 4.511 4.320 0.001 0.000 0.252 688 K C 0.516 176.910 176.600 -0.344 0.000 0.931 688 K CA -0.739 55.374 56.287 -0.290 0.000 0.793 688 K CB 2.073 34.139 32.500 -0.724 0.000 1.211 688 K HN 0.593 nan 8.250 nan 0.000 0.426 689 I N 2.013 122.494 120.570 -0.148 0.000 2.361 689 I HA -0.269 3.901 4.170 0.001 0.000 0.251 689 I C 2.028 178.079 176.117 -0.111 0.000 1.133 689 I CA 1.000 62.254 61.300 -0.077 0.000 1.413 689 I CB -0.042 37.957 38.000 -0.003 0.000 1.073 689 I HN 0.558 nan 8.210 nan 0.000 0.424 690 L N 0.381 121.502 121.223 -0.170 0.000 2.079 690 L HA -0.267 4.074 4.340 0.001 0.000 0.210 690 L C 2.364 179.173 176.870 -0.102 0.000 1.081 690 L CA 2.074 56.823 54.840 -0.151 0.000 0.752 690 L CB -0.861 41.077 42.059 -0.202 0.000 0.896 690 L HN 0.301 nan 8.230 nan 0.000 0.433 691 H N -1.201 117.810 119.070 -0.098 0.000 2.321 691 H HA -0.146 4.410 4.556 0.000 0.000 0.300 691 H C 2.369 177.642 175.328 -0.092 0.000 1.087 691 H CA 1.398 57.386 56.048 -0.100 0.000 1.319 691 H CB -0.003 29.674 29.762 -0.142 0.000 1.379 691 H HN 0.309 nan 8.280 nan 0.000 0.501 692 R N 1.111 121.615 120.500 0.007 0.000 2.073 692 R HA -0.128 4.213 4.340 0.001 0.000 0.234 692 R C 2.073 178.375 176.300 0.004 0.000 1.134 692 R CA 1.355 57.451 56.100 -0.006 0.000 0.952 692 R CB -0.260 30.029 30.300 -0.019 0.000 0.850 692 R HN 0.284 nan 8.270 nan 0.000 0.433 693 L N 0.627 121.848 121.223 -0.003 0.000 2.083 693 L HA -0.168 4.173 4.340 0.001 0.000 0.209 693 L C 2.455 179.328 176.870 0.004 0.000 1.083 693 L CA 1.001 55.840 54.840 -0.001 0.000 0.752 693 L CB -0.308 41.746 42.059 -0.008 0.000 0.899 693 L HN 0.286 nan 8.230 nan 0.000 0.433 694 L N -0.842 120.387 121.223 0.011 0.000 2.217 694 L HA -0.165 4.175 4.340 0.001 0.000 0.211 694 L C 2.325 179.204 176.870 0.015 0.000 1.107 694 L CA 1.002 55.852 54.840 0.017 0.000 0.783 694 L CB -0.158 41.921 42.059 0.033 0.000 0.919 694 L HN 0.354 nan 8.230 nan 0.000 0.442 695 Q N -1.112 118.697 119.800 0.015 0.000 2.392 695 Q HA -0.014 4.326 4.340 0.001 0.000 0.203 695 Q C -0.227 175.775 176.000 0.005 0.000 0.917 695 Q CA -0.209 55.599 55.803 0.007 0.000 0.939 695 Q CB 0.301 29.041 28.738 0.003 0.000 1.063 695 Q HN 0.254 nan 8.270 nan 0.000 0.516 696 D N 1.956 122.360 120.400 0.006 0.000 2.503 696 D HA 0.118 4.759 4.640 0.001 0.000 0.280 696 D C -0.078 176.225 176.300 0.004 0.000 1.405 696 D CA 0.989 54.992 54.000 0.006 0.000 1.049 696 D CB -0.207 40.596 40.800 0.006 0.000 1.127 696 D HN 0.331 nan 8.370 nan 0.000 0.551 697 S N 0.000 115.702 115.700 0.004 0.000 2.498 697 S HA 0.000 4.470 4.470 0.001 0.000 0.327 697 S CA 0.000 nan 58.200 nan 0.000 1.107 697 S CB 0.000 nan 63.200 nan 0.000 0.593 697 S HN 0.000 nan 8.310 nan 0.000 0.517