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 1x7e_1_D DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQD S 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 687 H HA 0.000 nan 4.556 nan 0.000 0.296 687 H C 0.000 175.417 175.328 0.149 0.000 0.993 687 H CA 0.000 56.102 56.048 0.090 0.000 1.023 687 H CB 0.000 29.831 29.762 0.116 0.000 1.292 688 K N 1.231 121.723 120.400 0.154 0.000 2.097 688 K HA 0.004 4.324 4.320 0.000 0.000 0.205 688 K C 1.837 178.490 176.600 0.087 0.000 1.050 688 K CA 0.881 57.219 56.287 0.086 0.000 0.938 688 K CB -0.186 32.337 32.500 0.038 0.000 0.718 688 K HN 0.432 nan 8.250 nan 0.000 0.442 689 I N 0.968 121.587 120.570 0.081 0.000 2.118 689 I HA -0.320 3.850 4.170 0.000 0.000 0.241 689 I C 2.314 178.460 176.117 0.049 0.000 1.070 689 I CA 0.994 62.328 61.300 0.058 0.000 1.327 689 I CB -0.317 37.715 38.000 0.053 0.000 1.034 689 I HN 0.046 nan 8.210 nan 0.000 0.405 690 L N 0.073 121.331 121.223 0.057 0.000 2.083 690 L HA -0.238 4.102 4.340 0.000 0.000 0.209 690 L C 2.566 179.398 176.870 -0.064 0.000 1.083 690 L CA 1.984 56.826 54.840 0.003 0.000 0.752 690 L CB -1.004 41.075 42.059 0.033 0.000 0.899 690 L HN 0.251 nan 8.230 nan 0.000 0.433 691 H N -0.228 118.788 119.070 -0.090 0.000 2.293 691 H HA -0.146 4.410 4.556 0.001 0.000 0.300 691 H C 2.420 177.711 175.328 -0.062 0.000 1.082 691 H CA 1.968 57.946 56.048 -0.117 0.000 1.308 691 H CB 0.020 29.672 29.762 -0.184 0.000 1.375 691 H HN 0.325 nan 8.280 nan 0.000 0.495 692 R N 0.403 120.959 120.500 0.093 0.000 2.094 692 R HA -0.159 4.181 4.340 0.000 0.000 0.239 692 R C 2.271 178.588 176.300 0.028 0.000 1.137 692 R CA 1.466 57.593 56.100 0.046 0.000 0.943 692 R CB -0.243 30.076 30.300 0.031 0.000 0.850 692 R HN 0.088 nan 8.270 nan 0.000 0.433 693 L N 0.908 122.143 121.223 0.019 0.000 2.187 693 L HA -0.142 4.198 4.340 0.000 0.000 0.213 693 L C 2.165 179.036 176.870 0.002 0.000 1.100 693 L CA 1.399 56.244 54.840 0.008 0.000 0.765 693 L CB -0.438 41.625 42.059 0.005 0.000 0.904 693 L HN 0.282 nan 8.230 nan 0.000 0.437 694 L N -1.593 119.627 121.223 -0.005 0.000 2.478 694 L HA -0.134 4.207 4.340 0.000 0.000 0.223 694 L C 2.140 179.012 176.870 0.004 0.000 1.140 694 L CA 0.657 55.490 54.840 -0.011 0.000 0.842 694 L CB -0.109 41.926 42.059 -0.040 0.000 0.953 694 L HN 0.402 nan 8.230 nan 0.000 0.452 695 Q N -1.198 118.611 119.800 0.015 0.000 2.392 695 Q HA -0.069 4.271 4.340 0.000 0.000 0.219 695 Q C 1.086 177.091 176.000 0.009 0.000 0.895 695 Q CA -0.019 55.794 55.803 0.016 0.000 0.929 695 Q CB 0.400 29.153 28.738 0.024 0.000 1.077 695 Q HN 0.275 nan 8.270 nan 0.000 0.532 696 D N 1.572 121.977 120.400 0.008 0.000 2.432 696 D HA -0.173 4.468 4.640 0.000 0.000 0.200 696 D C 0.347 176.649 176.300 0.004 0.000 1.021 696 D CA 1.141 55.145 54.000 0.005 0.000 0.936 696 D CB -0.320 40.483 40.800 0.005 0.000 0.881 696 D HN 0.045 nan 8.370 nan 0.000 0.459 697 S N 0.000 115.702 115.700 0.004 0.000 0.000 697 S HA 0.000 4.470 4.470 0.000 0.000 0.000 697 S CA 0.000 58.202 58.200 0.003 0.000 0.000 697 S CB 0.000 63.202 63.200 0.003 0.000 0.000 697 S HN 0.000 nan 8.310 nan 0.000 0.000