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 3l0l_1_E DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQDS 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 0.000 176.645 176.600 0.075 0.000 0.988 688 K CA 0.000 56.315 56.287 0.047 0.000 0.838 688 K CB 0.000 32.521 32.500 0.035 0.000 1.064 689 I N 1.116 121.715 120.570 0.049 0.000 2.202 689 I HA -0.195 3.977 4.170 0.004 0.000 0.242 689 I C 2.230 178.373 176.117 0.044 0.000 1.091 689 I CA 1.093 62.417 61.300 0.040 0.000 1.368 689 I CB -0.212 37.802 38.000 0.024 0.000 1.058 689 I HN 0.521 nan 8.210 nan 0.000 0.410 690 L N 0.065 121.318 121.223 0.050 0.000 2.013 690 L HA -0.329 4.013 4.340 0.004 0.000 0.212 690 L C 2.802 179.710 176.870 0.063 0.000 1.073 690 L CA 1.748 56.616 54.840 0.047 0.000 0.753 690 L CB -0.774 41.312 42.059 0.047 0.000 0.890 690 L HN 0.463 nan 8.230 nan 0.000 0.432 691 H N 0.367 119.437 119.070 -0.000 0.000 2.319 691 H HA -0.203 4.353 4.556 -0.000 0.000 0.297 691 H C 2.391 177.719 175.328 -0.000 0.000 1.097 691 H CA 1.895 57.943 56.048 -0.000 0.000 1.285 691 H CB 0.169 29.931 29.762 -0.000 0.000 1.368 691 H HN 0.295 nan 8.280 nan 0.000 0.495 692 R N 0.123 120.610 120.500 -0.023 0.000 2.081 692 R HA -0.104 4.238 4.340 0.004 0.000 0.235 692 R C 2.793 179.044 176.300 -0.081 0.000 1.131 692 R CA 1.037 57.093 56.100 -0.073 0.000 0.960 692 R CB -0.294 30.008 30.300 0.003 0.000 0.856 692 R HN 0.356 nan 8.270 nan 0.000 0.436 693 L N 0.716 121.912 121.223 -0.045 0.000 2.131 693 L HA -0.177 4.165 4.340 0.004 0.000 0.210 693 L C 2.221 179.057 176.870 -0.056 0.000 1.092 693 L CA 1.098 55.915 54.840 -0.038 0.000 0.759 693 L CB -0.241 41.807 42.059 -0.018 0.000 0.903 693 L HN 0.213 nan 8.230 nan 0.000 0.435 694 L N -1.061 120.113 121.223 -0.082 0.000 2.395 694 L HA -0.110 4.232 4.340 0.004 0.000 0.218 694 L C 2.312 179.110 176.870 -0.119 0.000 1.130 694 L CA 0.373 55.161 54.840 -0.087 0.000 0.826 694 L CB -0.170 41.844 42.059 -0.076 0.000 0.941 694 L HN 0.306 nan 8.230 nan 0.000 0.451 695 Q N -0.918 118.782 119.800 -0.166 0.000 2.391 695 Q HA 0.036 4.378 4.340 0.004 0.000 0.211 695 Q C 0.196 176.144 176.000 -0.087 0.000 0.908 695 Q CA 0.224 55.936 55.803 -0.152 0.000 0.920 695 Q CB -0.062 28.543 28.738 -0.221 0.000 1.056 695 Q HN 0.305 nan 8.270 nan 0.000 0.523 696 D N 1.961 122.319 120.400 -0.070 0.000 2.382 696 D HA 0.098 4.740 4.640 0.004 0.000 0.259 696 D C -0.312 175.968 176.300 -0.034 0.000 1.224 696 D CA 0.124 54.098 54.000 -0.044 0.000 0.894 696 D CB 0.588 41.368 40.800 -0.034 0.000 1.127 696 D HN 0.047 nan 8.370 nan 0.000 0.487 697 S N 0.000 115.684 115.700 -0.027 0.000 2.498 697 S HA 0.000 4.472 4.470 0.004 0.000 0.327 697 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 697 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 697 S HN 0.000 nan 8.310 nan 0.000 0.517