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 1fm6_1_Y DATA FIRST_RESID 684 DATA SEQUENCE TERHKILHRL LQE 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 684 T HA 0.000 nan 4.350 nan 0.000 0.228 684 T C 0.000 174.690 174.700 -0.017 0.000 1.109 684 T CA 0.000 62.088 62.100 -0.021 0.000 1.349 684 T CB 0.000 68.908 68.868 0.066 0.000 0.612 685 E N 0.454 120.711 120.200 0.095 0.000 2.347 685 E HA 0.061 4.411 4.350 0.000 0.000 0.196 685 E C 1.764 178.344 176.600 -0.034 0.000 1.008 685 E CA 0.629 57.069 56.400 0.066 0.000 0.852 685 E CB -0.290 29.440 29.700 0.049 0.000 0.783 685 E HN 0.403 nan 8.360 nan 0.000 0.505 686 R N 0.411 120.853 120.500 -0.095 0.000 2.148 686 R HA 0.040 4.380 4.340 0.000 0.000 0.223 686 R C 0.154 176.087 176.300 -0.611 0.000 1.088 686 R CA 0.744 56.654 56.100 -0.315 0.000 0.985 686 R CB -0.088 30.014 30.300 -0.331 0.000 0.880 686 R HN 0.424 nan 8.270 nan 0.000 0.451 687 H N 0.330 119.312 119.070 -0.147 0.000 2.791 687 H HA 0.250 4.806 4.556 0.000 0.000 0.272 687 H C 0.329 175.582 175.328 -0.125 0.000 1.188 687 H CA -0.316 55.644 56.048 -0.146 0.000 1.436 687 H CB 1.326 30.975 29.762 -0.188 0.000 1.467 687 H HN -0.073 nan 8.280 nan 0.000 0.500 688 K N 1.670 122.087 120.400 0.028 0.000 1.965 688 K HA -0.044 4.276 4.320 0.000 0.000 0.214 688 K C 1.856 178.521 176.600 0.107 0.000 1.046 688 K CA 1.029 57.366 56.287 0.084 0.000 0.944 688 K CB 0.281 32.808 32.500 0.046 0.000 0.726 688 K HN 0.327 nan 8.250 nan 0.000 0.441 689 I N 1.133 121.745 120.570 0.070 0.000 2.194 689 I HA -0.290 3.880 4.170 0.000 0.000 0.246 689 I C 2.366 178.529 176.117 0.076 0.000 1.093 689 I CA 0.905 62.244 61.300 0.064 0.000 1.355 689 I CB -0.308 37.718 38.000 0.044 0.000 1.046 689 I HN 0.122 nan 8.210 nan 0.000 0.413 690 L N 0.146 121.415 121.223 0.076 0.000 2.083 690 L HA -0.231 4.109 4.340 0.000 0.000 0.209 690 L C 2.564 179.498 176.870 0.107 0.000 1.083 690 L CA 1.904 56.777 54.840 0.055 0.000 0.752 690 L CB -0.960 41.104 42.059 0.009 0.000 0.899 690 L HN 0.228 nan 8.230 nan 0.000 0.433 691 H N 0.137 119.236 119.070 0.049 0.000 2.293 691 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 691 H C 2.332 177.673 175.328 0.021 0.000 1.082 691 H CA 1.864 57.933 56.048 0.035 0.000 1.308 691 H CB -0.167 29.621 29.762 0.043 0.000 1.375 691 H HN 0.341 nan 8.280 nan 0.000 0.495 692 R N 0.598 121.194 120.500 0.159 0.000 2.133 692 R HA -0.141 4.199 4.340 0.000 0.000 0.247 692 R C 2.241 178.573 176.300 0.054 0.000 1.151 692 R CA 1.985 58.129 56.100 0.073 0.000 0.971 692 R CB -0.952 29.383 30.300 0.058 0.000 0.866 692 R HN 0.262 nan 8.270 nan 0.000 0.447 693 L N 0.668 121.929 121.223 0.064 0.000 2.046 693 L HA -0.143 4.197 4.340 0.000 0.000 0.208 693 L C 2.645 179.539 176.870 0.039 0.000 1.077 693 L CA 1.220 56.086 54.840 0.043 0.000 0.747 693 L CB -0.398 41.684 42.059 0.039 0.000 0.896 693 L HN 0.232 nan 8.230 nan 0.000 0.432 694 L N -1.019 120.238 121.223 0.057 0.000 2.044 694 L HA -0.219 4.121 4.340 0.000 0.000 0.205 694 L C 2.670 179.552 176.870 0.020 0.000 1.075 694 L CA 1.202 56.068 54.840 0.044 0.000 0.747 694 L CB -0.388 41.715 42.059 0.073 0.000 0.903 694 L HN 0.266 nan 8.230 nan 0.000 0.435 695 Q N -0.229 119.576 119.800 0.008 0.000 2.096 695 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 695 Q C 1.218 177.215 176.000 -0.005 0.000 0.982 695 Q CA 1.263 57.057 55.803 -0.015 0.000 0.850 695 Q CB -0.014 28.703 28.738 -0.036 0.000 0.901 695 Q HN 0.391 nan 8.270 nan 0.000 0.422 696 E N 0.000 120.203 120.200 0.004 0.000 0.000 696 E HA 0.000 4.350 4.350 0.000 0.000 0.000 696 E CA 0.000 56.403 56.400 0.005 0.000 0.000 696 E CB 0.000 29.706 29.700 0.009 0.000 0.000 696 E HN 0.000 nan 8.360 nan 0.000 0.000