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 1k7l_1_F DATA FIRST_RESID 685 DATA SEQUENCE ERHKILHRLL QEG 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 685 E HA 0.000 nan 4.350 nan 0.000 0.291 685 E C 0.000 176.570 176.600 -0.049 0.000 1.382 685 E CA 0.000 56.418 56.400 0.030 0.000 0.976 685 E CB 0.000 29.864 29.700 0.273 0.000 0.812 686 R N 0.190 120.758 120.500 0.114 0.000 1.247 686 R HA -0.278 4.061 4.340 -0.002 0.000 0.031 686 R C -0.412 176.048 176.300 0.267 0.000 0.958 686 R CA 2.882 59.044 56.100 0.103 0.000 1.979 686 R CB -2.298 28.005 30.300 0.005 0.000 0.185 686 R HN 0.718 nan 8.270 nan 0.000 0.728 687 H N -1.466 117.681 119.070 0.128 0.000 2.557 687 H HA -0.181 4.375 4.556 -0.001 0.000 0.319 687 H C 1.291 176.761 175.328 0.236 0.000 1.102 687 H CA 1.738 57.873 56.048 0.146 0.000 1.126 687 H CB -1.401 28.421 29.762 0.100 0.000 1.498 687 H HN 0.742 nan 8.280 nan 0.000 0.411 688 K N 0.648 121.167 120.400 0.198 0.000 2.063 688 K HA -0.112 4.206 4.320 -0.002 0.000 0.208 688 K C 1.993 178.682 176.600 0.148 0.000 1.048 688 K CA 1.886 58.259 56.287 0.144 0.000 0.928 688 K CB -0.426 32.102 32.500 0.048 0.000 0.713 688 K HN 0.591 nan 8.250 nan 0.000 0.442 689 I N 0.017 120.651 120.570 0.106 0.000 2.252 689 I HA -0.154 4.015 4.170 -0.002 0.000 0.245 689 I C 2.642 178.812 176.117 0.089 0.000 1.102 689 I CA 0.954 62.301 61.300 0.079 0.000 1.385 689 I CB -0.152 37.878 38.000 0.050 0.000 1.064 689 I HN 0.236 nan 8.210 nan 0.000 0.414 690 L N 0.200 121.487 121.223 0.107 0.000 2.083 690 L HA -0.250 4.089 4.340 -0.002 0.000 0.209 690 L C 2.816 179.700 176.870 0.023 0.000 1.083 690 L CA 1.462 56.334 54.840 0.054 0.000 0.752 690 L CB -0.586 41.505 42.059 0.054 0.000 0.899 690 L HN 0.375 nan 8.230 nan 0.000 0.433 691 H N 0.053 119.155 119.070 0.054 0.000 2.353 691 H HA -0.128 4.427 4.556 -0.002 0.000 0.300 691 H C 2.346 177.688 175.328 0.022 0.000 1.090 691 H CA 1.513 57.582 56.048 0.035 0.000 1.327 691 H CB 0.139 29.927 29.762 0.042 0.000 1.383 691 H HN 0.351 nan 8.280 nan 0.000 0.508 692 R N 0.133 120.723 120.500 0.150 0.000 2.148 692 R HA -0.021 4.317 4.340 -0.002 0.000 0.223 692 R C 2.524 178.857 176.300 0.054 0.000 1.088 692 R CA 0.479 56.630 56.100 0.085 0.000 0.985 692 R CB -0.040 30.297 30.300 0.062 0.000 0.880 692 R HN 0.226 nan 8.270 nan 0.000 0.451 693 L N 0.383 121.633 121.223 0.045 0.000 2.156 693 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 693 L C 2.043 178.921 176.870 0.015 0.000 1.095 693 L CA 0.976 55.830 54.840 0.023 0.000 0.770 693 L CB -0.190 41.879 42.059 0.015 0.000 0.914 693 L HN 0.183 nan 8.230 nan 0.000 0.439 694 L N -1.189 120.042 121.223 0.013 0.000 2.270 694 L HA -0.090 4.249 4.340 -0.002 0.000 0.210 694 L C 2.688 179.570 176.870 0.021 0.000 1.104 694 L CA 0.325 55.166 54.840 0.002 0.000 0.804 694 L CB -0.357 41.683 42.059 -0.032 0.000 0.937 694 L HN 0.259 nan 8.230 nan 0.000 0.450 695 Q N 0.345 120.170 119.800 0.042 0.000 2.046 695 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 695 Q C 1.301 177.316 176.000 0.025 0.000 0.975 695 Q CA 1.578 57.406 55.803 0.040 0.000 0.836 695 Q CB 0.048 28.816 28.738 0.049 0.000 0.896 695 Q HN 0.582 nan 8.270 nan 0.000 0.428 696 E N -0.944 119.269 120.200 0.022 0.000 3.045 696 E HA 0.425 4.774 4.350 -0.002 0.000 0.219 696 E C 0.356 176.963 176.600 0.012 0.000 1.168 696 E CA 0.457 56.866 56.400 0.015 0.000 1.067 696 E CB 0.137 29.846 29.700 0.015 0.000 2.714 696 E HN 0.229 nan 8.360 nan 0.000 0.562 697 G N 0.000 108.807 108.800 0.012 0.000 0.000 697 G HA2 0.000 3.959 3.960 -0.002 0.000 0.000 697 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 697 G CA 0.000 45.106 45.100 0.009 0.000 0.000 697 G HN 0.000 nan 8.290 nan 0.000 0.000