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 2qgw_1_D DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQD 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 688 K HA 0.000 nan 4.320 nan 0.000 0.191 688 K C 0.000 176.642 176.600 0.070 0.000 0.988 688 K CA 0.000 56.304 56.287 0.028 0.000 0.838 688 K CB 0.000 32.509 32.500 0.015 0.000 1.064 689 I N 2.911 123.511 120.570 0.049 0.000 2.179 689 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 689 I C 1.946 178.095 176.117 0.053 0.000 1.088 689 I CA 1.056 62.383 61.300 0.045 0.000 1.357 689 I CB -0.244 37.772 38.000 0.027 0.000 1.051 689 I HN 0.677 nan 8.210 nan 0.000 0.409 690 L N 0.705 121.961 121.223 0.055 0.000 2.012 690 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 690 L C 2.581 179.485 176.870 0.057 0.000 1.073 690 L CA 2.159 57.027 54.840 0.047 0.000 0.748 690 L CB -1.053 41.033 42.059 0.045 0.000 0.891 690 L HN 0.262 nan 8.230 nan 0.000 0.431 691 H N -0.497 118.573 119.070 -0.000 0.000 2.319 691 H HA -0.210 4.346 4.556 -0.000 0.000 0.297 691 H C 2.532 177.860 175.328 -0.000 0.000 1.097 691 H CA 2.398 58.446 56.048 -0.000 0.000 1.285 691 H CB -0.029 29.733 29.762 -0.000 0.000 1.368 691 H HN 0.314 nan 8.280 nan 0.000 0.495 692 R N -0.446 120.104 120.500 0.082 0.000 2.070 692 R HA -0.130 4.210 4.340 -0.000 0.000 0.233 692 R C 2.047 178.331 176.300 -0.027 0.000 1.137 692 R CA 1.584 57.697 56.100 0.023 0.000 0.945 692 R CB -0.293 30.038 30.300 0.052 0.000 0.845 692 R HN 0.288 nan 8.270 nan 0.000 0.430 693 L N 1.087 122.303 121.223 -0.012 0.000 2.081 693 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 693 L C 2.234 179.080 176.870 -0.041 0.000 1.080 693 L CA 1.535 56.364 54.840 -0.019 0.000 0.754 693 L CB -0.663 41.392 42.059 -0.007 0.000 0.893 693 L HN 0.288 nan 8.230 nan 0.000 0.433 694 L N -1.483 119.700 121.223 -0.068 0.000 2.275 694 L HA -0.204 4.135 4.340 -0.000 0.000 0.215 694 L C 2.378 179.188 176.870 -0.101 0.000 1.119 694 L CA 0.761 55.549 54.840 -0.086 0.000 0.790 694 L CB -0.290 41.703 42.059 -0.110 0.000 0.919 694 L HN 0.407 nan 8.230 nan 0.000 0.443 695 Q N -0.673 119.056 119.800 -0.118 0.000 2.331 695 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 695 Q C 0.263 176.231 176.000 -0.052 0.000 0.944 695 Q CA 0.102 55.848 55.803 -0.096 0.000 0.892 695 Q CB 0.117 28.793 28.738 -0.103 0.000 0.983 695 Q HN 0.442 nan 8.270 nan 0.000 0.482 696 D N 0.000 120.376 120.400 -0.041 0.000 6.856 696 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 696 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 696 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683