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 1x7r_1_B 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 0.000 175.358 175.328 0.050 0.000 0.993 687 H CA 0.000 56.063 56.048 0.025 0.000 1.023 687 H CB 0.000 29.765 29.762 0.004 0.000 1.292 688 K N 1.567 122.070 120.400 0.173 0.000 2.097 688 K HA 0.038 4.357 4.320 -0.001 0.000 0.206 688 K C 1.769 178.437 176.600 0.114 0.000 1.049 688 K CA 1.754 58.079 56.287 0.063 0.000 0.933 688 K CB 0.248 32.766 32.500 0.030 0.000 0.717 688 K HN 0.303 nan 8.250 nan 0.000 0.442 689 I N 0.825 121.457 120.570 0.103 0.000 2.202 689 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 689 I C 2.357 178.517 176.117 0.071 0.000 1.091 689 I CA 0.597 61.940 61.300 0.073 0.000 1.368 689 I CB -0.221 37.812 38.000 0.056 0.000 1.058 689 I HN 0.107 nan 8.210 nan 0.000 0.410 690 L N 0.869 122.146 121.223 0.091 0.000 2.012 690 L HA -0.297 4.043 4.340 -0.001 0.000 0.210 690 L C 2.642 179.562 176.870 0.083 0.000 1.073 690 L CA 2.216 57.103 54.840 0.078 0.000 0.748 690 L CB -0.987 41.128 42.059 0.093 0.000 0.891 690 L HN 0.276 nan 8.230 nan 0.000 0.431 691 H N -0.477 118.604 119.070 0.018 0.000 2.319 691 H HA -0.206 4.350 4.556 0.000 0.000 0.299 691 H C 2.500 177.825 175.328 -0.005 0.000 1.092 691 H CA 2.359 58.406 56.048 -0.001 0.000 1.302 691 H CB -0.093 29.652 29.762 -0.027 0.000 1.373 691 H HN 0.343 nan 8.280 nan 0.000 0.497 692 R N -0.459 120.018 120.500 -0.038 0.000 2.070 692 R HA -0.118 4.221 4.340 -0.001 0.000 0.233 692 R C 2.021 178.263 176.300 -0.096 0.000 1.137 692 R CA 1.662 57.708 56.100 -0.091 0.000 0.945 692 R CB -0.250 30.053 30.300 0.004 0.000 0.845 692 R HN 0.307 nan 8.270 nan 0.000 0.430 693 L N 0.957 122.154 121.223 -0.044 0.000 2.079 693 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 693 L C 2.252 179.090 176.870 -0.053 0.000 1.081 693 L CA 1.484 56.303 54.840 -0.035 0.000 0.752 693 L CB -0.591 41.462 42.059 -0.010 0.000 0.896 693 L HN 0.272 nan 8.230 nan 0.000 0.433 694 L N -1.653 119.528 121.223 -0.069 0.000 2.156 694 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 694 L C 1.526 178.334 176.870 -0.103 0.000 1.095 694 L CA 0.490 55.288 54.840 -0.070 0.000 0.770 694 L CB -0.185 41.844 42.059 -0.051 0.000 0.914 694 L HN 0.361 nan 8.230 nan 0.000 0.439 695 Q N 0.000 119.695 119.800 -0.175 0.000 2.315 695 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 695 Q CA 0.000 55.702 55.803 -0.169 0.000 1.022 695 Q CB 0.000 28.572 28.738 -0.277 0.000 1.108 695 Q HN 0.000 nan 8.270 nan 0.000 0.481