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 2qzo_1_C DATA FIRST_RESID 687 DATA SEQUENCE HKILHRLLQ 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 0.000 175.336 175.328 0.014 0.000 0.993 687 H CA 0.000 56.050 56.048 0.004 0.000 1.023 687 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 688 K N 0.456 120.868 120.400 0.021 0.000 2.334 688 K HA 0.442 4.763 4.320 0.001 0.000 0.195 688 K C 2.005 178.659 176.600 0.089 0.000 1.045 688 K CA 0.900 57.218 56.287 0.052 0.000 1.004 688 K CB -0.262 32.256 32.500 0.030 0.000 0.837 688 K HN 0.635 nan 8.250 nan 0.000 0.510 689 I N 0.451 121.054 120.570 0.055 0.000 2.163 689 I HA -0.247 3.924 4.170 0.001 0.000 0.243 689 I C 2.494 178.641 176.117 0.050 0.000 1.085 689 I CA 1.189 62.516 61.300 0.045 0.000 1.347 689 I CB -0.123 37.893 38.000 0.026 0.000 1.044 689 I HN 0.297 nan 8.210 nan 0.000 0.408 690 L N 0.584 121.840 121.223 0.056 0.000 2.046 690 L HA -0.276 4.065 4.340 0.001 0.000 0.208 690 L C 2.595 179.503 176.870 0.064 0.000 1.077 690 L CA 2.096 56.966 54.840 0.049 0.000 0.747 690 L CB -0.955 41.132 42.059 0.047 0.000 0.896 690 L HN 0.271 nan 8.230 nan 0.000 0.432 691 H N -0.407 118.663 119.070 -0.000 0.000 2.290 691 H HA -0.206 4.350 4.556 -0.000 0.000 0.298 691 H C 2.526 177.854 175.328 -0.000 0.000 1.087 691 H CA 2.368 58.416 56.048 -0.000 0.000 1.291 691 H CB -0.079 29.683 29.762 -0.000 0.000 1.369 691 H HN 0.283 nan 8.280 nan 0.000 0.492 692 R N -0.258 120.246 120.500 0.008 0.000 2.083 692 R HA -0.121 4.220 4.340 0.001 0.000 0.237 692 R C 1.891 178.150 176.300 -0.067 0.000 1.137 692 R CA 1.569 57.642 56.100 -0.046 0.000 0.951 692 R CB -0.146 30.167 30.300 0.021 0.000 0.851 692 R HN 0.315 nan 8.270 nan 0.000 0.434 693 L N 0.822 122.024 121.223 -0.034 0.000 2.141 693 L HA -0.121 4.220 4.340 0.001 0.000 0.209 693 L C 2.282 179.124 176.870 -0.048 0.000 1.094 693 L CA 1.363 56.185 54.840 -0.030 0.000 0.763 693 L CB -0.973 41.079 42.059 -0.011 0.000 0.908 693 L HN 0.310 nan 8.230 nan 0.000 0.437 694 L N -1.149 120.033 121.223 -0.067 0.000 2.217 694 L HA -0.128 4.212 4.340 0.001 0.000 0.211 694 L C 1.554 178.365 176.870 -0.099 0.000 1.107 694 L CA 0.455 55.252 54.840 -0.072 0.000 0.783 694 L CB -0.082 41.938 42.059 -0.065 0.000 0.919 694 L HN 0.371 nan 8.230 nan 0.000 0.442 695 Q N 0.000 119.710 119.800 -0.150 0.000 2.315 695 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 695 Q CA 0.000 55.723 55.803 -0.134 0.000 1.022 695 Q CB 0.000 28.625 28.738 -0.189 0.000 1.108 695 Q HN 0.000 nan 8.270 nan 0.000 0.481