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 3lmp_1_C DATA FIRST_RESID 686 DATA SEQUENCE RHKILHRLLQ E 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 0.000 176.254 176.300 -0.077 0.000 0.893 686 R CA 0.000 55.984 56.100 -0.193 0.000 0.921 686 R CB 0.000 30.042 30.300 -0.430 0.000 0.687 687 H N 0.554 119.668 119.070 0.072 0.000 2.973 687 H HA -0.139 4.417 4.556 -0.000 0.000 0.285 687 H C 0.024 175.466 175.328 0.190 0.000 1.277 687 H CA 1.030 57.162 56.048 0.140 0.000 1.137 687 H CB -1.096 28.788 29.762 0.204 0.000 1.326 687 H HN 0.615 nan 8.280 nan 0.000 0.398 688 K N 0.355 120.832 120.400 0.128 0.000 2.063 688 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 688 K C 2.262 178.936 176.600 0.124 0.000 1.048 688 K CA 1.723 58.057 56.287 0.078 0.000 0.928 688 K CB 0.169 32.678 32.500 0.015 0.000 0.713 688 K HN 0.302 nan 8.250 nan 0.000 0.442 689 I N 1.116 121.750 120.570 0.108 0.000 2.202 689 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 689 I C 2.298 178.476 176.117 0.102 0.000 1.091 689 I CA 1.124 62.476 61.300 0.087 0.000 1.368 689 I CB -0.308 37.730 38.000 0.063 0.000 1.058 689 I HN 0.097 nan 8.210 nan 0.000 0.410 690 L N -0.066 121.233 121.223 0.126 0.000 2.079 690 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 690 L C 2.754 179.649 176.870 0.042 0.000 1.081 690 L CA 1.347 56.229 54.840 0.070 0.000 0.752 690 L CB -0.905 41.185 42.059 0.052 0.000 0.896 690 L HN 0.374 nan 8.230 nan 0.000 0.433 691 H N 0.589 119.684 119.070 0.043 0.000 2.319 691 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 691 H C 2.373 177.712 175.328 0.018 0.000 1.092 691 H CA 1.966 58.031 56.048 0.028 0.000 1.302 691 H CB 0.071 29.856 29.762 0.038 0.000 1.373 691 H HN 0.445 nan 8.280 nan 0.000 0.497 692 R N 0.562 121.149 120.500 0.145 0.000 2.153 692 R HA -0.002 4.338 4.340 -0.000 0.000 0.218 692 R C 2.373 178.701 176.300 0.046 0.000 1.072 692 R CA 0.612 56.760 56.100 0.081 0.000 0.990 692 R CB -0.495 29.843 30.300 0.063 0.000 0.889 692 R HN 0.220 nan 8.270 nan 0.000 0.452 693 L N 1.058 122.304 121.223 0.039 0.000 2.083 693 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 693 L C 2.445 179.317 176.870 0.003 0.000 1.083 693 L CA 1.145 55.995 54.840 0.018 0.000 0.752 693 L CB -0.352 41.715 42.059 0.014 0.000 0.899 693 L HN 0.174 nan 8.230 nan 0.000 0.433 694 L N -0.874 120.343 121.223 -0.009 0.000 2.156 694 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 694 L C 0.864 177.727 176.870 -0.012 0.000 1.095 694 L CA 0.693 55.516 54.840 -0.030 0.000 0.770 694 L CB -0.082 41.930 42.059 -0.078 0.000 0.914 694 L HN 0.318 nan 8.230 nan 0.000 0.439 695 Q N 0.858 120.663 119.800 0.008 0.000 2.360 695 Q HA 0.137 4.477 4.340 -0.000 0.000 0.254 695 Q C -0.106 175.903 176.000 0.015 0.000 0.975 695 Q CA -0.496 55.317 55.803 0.016 0.000 0.912 695 Q CB 1.452 30.211 28.738 0.035 0.000 1.212 695 Q HN 0.016 nan 8.270 nan 0.000 0.452 696 E N 0.000 120.205 120.200 0.009 0.000 0.000 696 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 696 E CA 0.000 56.404 56.400 0.008 0.000 0.000 696 E CB 0.000 29.703 29.700 0.005 0.000 0.000 696 E HN 0.000 nan 8.360 nan 0.000 0.000