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 3ipu_1_D DATA FIRST_RESID 681 DATA SEQUENCE SLTERHKILH RLLQE 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 681 S HA 0.000 nan 4.470 nan 0.000 0.327 681 S C 0.000 174.617 174.600 0.029 0.000 1.055 681 S CA 0.000 58.201 58.200 0.001 0.000 1.107 681 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 682 L N 0.898 122.141 121.223 0.034 0.000 2.083 682 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 682 L C 2.746 179.714 176.870 0.163 0.000 1.083 682 L CA 1.905 56.809 54.840 0.107 0.000 0.752 682 L CB -1.162 40.885 42.059 -0.021 0.000 0.899 682 L HN 0.910 nan 8.230 nan 0.000 0.433 683 T N -0.065 114.494 114.554 0.009 0.000 2.684 683 T HA -0.243 4.106 4.350 -0.000 0.000 0.267 683 T C 1.651 176.333 174.700 -0.030 0.000 1.036 683 T CA 1.879 63.933 62.100 -0.076 0.000 1.148 683 T CB -0.329 68.391 68.868 -0.247 0.000 0.863 683 T HN 0.606 nan 8.240 nan 0.000 0.436 684 E N 1.264 121.453 120.200 -0.017 0.000 2.204 684 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 684 E C 1.977 178.581 176.600 0.005 0.000 0.990 684 E CA 0.886 57.284 56.400 -0.004 0.000 0.821 684 E CB -0.206 29.490 29.700 -0.008 0.000 0.750 684 E HN 0.381 nan 8.360 nan 0.000 0.477 685 R N -0.224 120.287 120.500 0.019 0.000 2.317 685 R HA 0.130 4.470 4.340 -0.000 0.000 0.208 685 R C -0.131 175.970 176.300 -0.331 0.000 0.914 685 R CA 0.189 56.224 56.100 -0.109 0.000 1.060 685 R CB 0.263 30.493 30.300 -0.117 0.000 1.015 685 R HN 0.282 nan 8.270 nan 0.000 0.498 686 H N -0.514 118.562 119.070 0.009 0.000 2.439 686 H HA 0.233 4.789 4.556 -0.000 0.000 0.230 686 H C 0.231 175.601 175.328 0.070 0.000 1.420 686 H CA -0.416 55.650 56.048 0.030 0.000 1.305 686 H CB 0.668 30.443 29.762 0.023 0.000 1.667 686 H HN -0.103 nan 8.280 nan 0.000 0.515 687 K N 0.504 120.968 120.400 0.107 0.000 2.026 687 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 687 K C 1.281 177.950 176.600 0.115 0.000 1.048 687 K CA 1.363 57.728 56.287 0.130 0.000 0.929 687 K CB 0.161 32.703 32.500 0.070 0.000 0.713 687 K HN 0.368 nan 8.250 nan 0.000 0.439 688 I N 1.009 121.625 120.570 0.077 0.000 2.252 688 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 688 I C 2.349 178.509 176.117 0.072 0.000 1.102 688 I CA 0.630 61.963 61.300 0.055 0.000 1.385 688 I CB -0.218 37.804 38.000 0.037 0.000 1.064 688 I HN 0.052 nan 8.210 nan 0.000 0.414 689 L N 0.389 121.681 121.223 0.115 0.000 2.046 689 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 689 L C 2.628 179.576 176.870 0.131 0.000 1.077 689 L CA 1.962 56.870 54.840 0.113 0.000 0.747 689 L CB -1.021 41.119 42.059 0.136 0.000 0.896 689 L HN 0.332 nan 8.230 nan 0.000 0.432 690 H N -1.010 118.093 119.070 0.054 0.000 2.319 690 H HA -0.250 4.306 4.556 0.000 0.000 0.299 690 H C 2.317 177.659 175.328 0.023 0.000 1.092 690 H CA 1.647 57.717 56.048 0.036 0.000 1.302 690 H CB 0.303 30.091 29.762 0.044 0.000 1.373 690 H HN 0.181 nan 8.280 nan 0.000 0.497 691 R N 1.098 121.534 120.500 -0.106 0.000 2.075 691 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 691 R C 2.657 178.908 176.300 -0.082 0.000 1.126 691 R CA 1.213 57.221 56.100 -0.153 0.000 0.963 691 R CB -0.822 29.431 30.300 -0.078 0.000 0.858 691 R HN 0.404 nan 8.270 nan 0.000 0.435 692 L N -0.024 121.183 121.223 -0.027 0.000 2.042 692 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 692 L C 2.334 179.196 176.870 -0.013 0.000 1.076 692 L CA 1.334 56.167 54.840 -0.012 0.000 0.749 692 L CB -0.467 41.598 42.059 0.009 0.000 0.893 692 L HN 0.225 nan 8.230 nan 0.000 0.432 693 L N -0.942 120.279 121.223 -0.003 0.000 2.093 693 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 693 L C 2.684 179.544 176.870 -0.016 0.000 1.085 693 L CA 1.197 56.043 54.840 0.009 0.000 0.755 693 L CB -0.359 41.734 42.059 0.057 0.000 0.904 693 L HN 0.308 nan 8.230 nan 0.000 0.435 694 Q N -0.501 119.255 119.800 -0.073 0.000 2.119 694 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 694 Q C 0.324 176.290 176.000 -0.056 0.000 0.972 694 Q CA 0.920 56.670 55.803 -0.088 0.000 0.847 694 Q CB 0.278 28.903 28.738 -0.189 0.000 0.903 694 Q HN 0.379 nan 8.270 nan 0.000 0.433 695 E N 0.000 120.168 120.200 -0.053 0.000 0.000 695 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 695 E CA 0.000 56.380 56.400 -0.033 0.000 0.000 695 E CB 0.000 29.686 29.700 -0.023 0.000 0.000 695 E HN 0.000 nan 8.360 nan 0.000 0.000