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 1rdt_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 0.000 175.375 175.328 0.079 0.000 0.993 687 H CA 0.000 56.064 56.048 0.027 0.000 1.023 687 H CB 0.000 29.780 29.762 0.030 0.000 1.292 688 K N 1.865 122.342 120.400 0.129 0.000 2.089 688 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 688 K C 1.647 178.331 176.600 0.141 0.000 1.048 688 K CA 2.287 58.665 56.287 0.152 0.000 0.926 688 K CB -0.796 31.753 32.500 0.082 0.000 0.714 688 K HN 0.648 nan 8.250 nan 0.000 0.448 689 I N -0.521 120.115 120.570 0.110 0.000 2.193 689 I HA -0.150 4.020 4.170 -0.000 0.000 0.240 689 I C 2.592 178.752 176.117 0.071 0.000 1.084 689 I CA 1.096 62.440 61.300 0.073 0.000 1.365 689 I CB -0.199 37.836 38.000 0.058 0.000 1.064 689 I HN 0.313 nan 8.210 nan 0.000 0.410 690 L N 0.672 121.954 121.223 0.099 0.000 2.017 690 L HA -0.290 4.050 4.340 -0.000 0.000 0.208 690 L C 2.742 179.666 176.870 0.090 0.000 1.073 690 L CA 2.024 56.907 54.840 0.072 0.000 0.745 690 L CB -1.024 41.066 42.059 0.052 0.000 0.894 690 L HN 0.321 nan 8.230 nan 0.000 0.432 691 H N -0.402 118.697 119.070 0.048 0.000 2.353 691 H HA -0.213 4.343 4.556 -0.000 0.000 0.300 691 H C 2.392 177.735 175.328 0.026 0.000 1.090 691 H CA 1.890 57.962 56.048 0.039 0.000 1.327 691 H CB 0.133 29.930 29.762 0.058 0.000 1.383 691 H HN 0.350 nan 8.280 nan 0.000 0.508 692 R N 0.327 120.738 120.500 -0.149 0.000 2.066 692 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 692 R C 2.780 178.998 176.300 -0.137 0.000 1.131 692 R CA 1.263 57.243 56.100 -0.200 0.000 0.955 692 R CB -0.043 30.224 30.300 -0.056 0.000 0.851 692 R HN 0.326 nan 8.270 nan 0.000 0.432 693 L N 0.528 121.711 121.223 -0.066 0.000 2.027 693 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 693 L C 2.427 179.266 176.870 -0.051 0.000 1.074 693 L CA 1.083 55.897 54.840 -0.044 0.000 0.745 693 L CB -0.427 41.621 42.059 -0.018 0.000 0.898 693 L HN 0.252 nan 8.230 nan 0.000 0.433 694 L N -0.567 120.626 121.223 -0.049 0.000 2.127 694 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 694 L C 1.592 178.430 176.870 -0.053 0.000 1.089 694 L CA 0.930 55.748 54.840 -0.036 0.000 0.757 694 L CB -0.427 41.626 42.059 -0.009 0.000 0.899 694 L HN 0.486 nan 8.230 nan 0.000 0.434 695 Q N 0.000 119.738 119.800 -0.104 0.000 2.315 695 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 695 Q CA 0.000 55.745 55.803 -0.097 0.000 1.022 695 Q CB 0.000 28.651 28.738 -0.145 0.000 1.108 695 Q HN 0.000 nan 8.270 nan 0.000 0.481