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 2g5o_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 0.000 176.646 176.600 0.076 0.000 0.988 688 K CA 0.000 56.312 56.287 0.041 0.000 0.838 688 K CB 0.000 32.517 32.500 0.029 0.000 1.064 689 I N 2.906 123.506 120.570 0.050 0.000 2.252 689 I HA -0.213 3.957 4.170 0.000 0.000 0.245 689 I C 1.771 177.917 176.117 0.048 0.000 1.102 689 I CA 0.768 62.093 61.300 0.042 0.000 1.385 689 I CB -0.212 37.803 38.000 0.025 0.000 1.064 689 I HN 0.629 nan 8.210 nan 0.000 0.414 690 L N 0.683 121.938 121.223 0.054 0.000 2.012 690 L HA -0.307 4.033 4.340 0.000 0.000 0.210 690 L C 2.670 179.581 176.870 0.069 0.000 1.073 690 L CA 2.048 56.919 54.840 0.051 0.000 0.748 690 L CB -1.155 40.934 42.059 0.051 0.000 0.891 690 L HN 0.313 nan 8.230 nan 0.000 0.431 691 H N -0.484 118.586 119.070 -0.000 0.000 2.352 691 H HA -0.243 4.313 4.556 -0.000 0.000 0.299 691 H C 2.433 177.761 175.328 -0.000 0.000 1.097 691 H CA 2.110 58.158 56.048 -0.000 0.000 1.311 691 H CB 0.253 30.015 29.762 -0.000 0.000 1.377 691 H HN 0.320 nan 8.280 nan 0.000 0.504 692 R N -0.097 120.416 120.500 0.022 0.000 2.075 692 R HA -0.094 4.246 4.340 0.000 0.000 0.232 692 R C 2.364 178.633 176.300 -0.051 0.000 1.126 692 R CA 0.971 57.052 56.100 -0.033 0.000 0.963 692 R CB -0.169 30.145 30.300 0.024 0.000 0.858 692 R HN 0.180 nan 8.270 nan 0.000 0.435 693 L N 0.738 121.946 121.223 -0.024 0.000 2.131 693 L HA -0.055 4.285 4.340 0.000 0.000 0.210 693 L C 1.952 178.799 176.870 -0.039 0.000 1.092 693 L CA 1.459 56.285 54.840 -0.023 0.000 0.759 693 L CB -0.430 41.625 42.059 -0.006 0.000 0.903 693 L HN 0.282 nan 8.230 nan 0.000 0.435 694 L N -0.971 120.216 121.223 -0.059 0.000 2.395 694 L HA -0.147 4.193 4.340 0.000 0.000 0.218 694 L C 1.901 178.716 176.870 -0.092 0.000 1.130 694 L CA 0.610 55.410 54.840 -0.067 0.000 0.826 694 L CB -0.131 41.889 42.059 -0.064 0.000 0.941 694 L HN 0.484 nan 8.230 nan 0.000 0.451 695 Q N -2.274 117.453 119.800 -0.122 0.000 2.247 695 Q HA 0.186 4.526 4.340 0.000 0.000 0.211 695 Q C -0.222 175.737 176.000 -0.068 0.000 0.861 695 Q CA -0.333 55.405 55.803 -0.109 0.000 0.949 695 Q CB 0.416 29.057 28.738 -0.161 0.000 1.115 695 Q HN 0.208 nan 8.270 nan 0.000 0.507 696 D N 0.000 120.367 120.400 -0.054 0.000 6.856 696 D HA 0.000 4.640 4.640 0.000 0.000 0.175 696 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 696 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 696 D HN 0.000 nan 8.370 nan 0.000 0.683