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 3dxa_1_M DATA FIRST_RESID 1 DATA SEQUENCE EENLLDFVRF 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 E N 0.684 120.880 120.200 -0.008 0.000 2.312 2 E HA 0.325 4.675 4.350 -0.000 0.000 0.259 2 E C -0.763 175.829 176.600 -0.014 0.000 1.122 2 E CA -0.604 55.790 56.400 -0.010 0.000 0.922 2 E CB 0.913 30.608 29.700 -0.009 0.000 1.109 2 E HN 0.231 nan 8.360 nan 0.000 0.442 3 N N 1.617 120.306 118.700 -0.018 0.000 2.448 3 N HA 0.193 4.933 4.740 -0.000 0.000 0.279 3 N C -1.871 173.618 175.510 -0.036 0.000 1.025 3 N CA -0.475 52.559 53.050 -0.027 0.000 0.898 3 N CB 0.656 39.125 38.487 -0.030 0.000 1.303 3 N HN 0.168 nan 8.380 nan 0.000 0.495 4 L N 4.762 125.961 121.223 -0.039 0.000 2.317 4 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 4 L C 0.823 177.642 176.870 -0.085 0.000 1.024 4 L CA -0.457 54.353 54.840 -0.051 0.000 0.810 4 L CB 1.492 43.532 42.059 -0.032 0.000 1.240 4 L HN 0.695 nan 8.230 nan 0.000 0.427 5 L N 2.974 124.114 121.223 -0.138 0.000 1.950 5 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 5 L C 1.385 178.101 176.870 -0.257 0.000 1.079 5 L CA 2.326 57.008 54.840 -0.263 0.000 0.754 5 L CB 0.258 42.059 42.059 -0.430 0.000 0.889 5 L HN 0.920 nan 8.230 nan 0.000 0.433 6 D N -1.828 118.449 120.400 -0.205 0.000 2.463 6 D HA -0.146 4.494 4.640 -0.000 0.000 0.237 6 D C 1.844 178.063 176.300 -0.136 0.000 1.013 6 D CA 0.249 54.174 54.000 -0.125 0.000 0.910 6 D CB -0.765 40.038 40.800 0.005 0.000 1.080 6 D HN 0.408 nan 8.370 nan 0.000 0.498 7 F N 0.908 120.868 119.950 0.017 0.000 2.608 7 F HA 0.051 4.578 4.527 -0.000 0.000 0.293 7 F C 0.819 176.633 175.800 0.023 0.000 1.163 7 F CA -0.372 57.639 58.000 0.019 0.000 1.488 7 F CB -1.023 37.985 39.000 0.013 0.000 1.116 7 F HN -0.105 nan 8.300 nan 0.000 0.613 8 V N 3.973 123.793 119.914 -0.157 0.000 2.425 8 V HA 0.266 4.386 4.120 -0.000 0.000 0.276 8 V C -0.027 176.097 176.094 0.050 0.000 1.017 8 V CA -0.158 62.110 62.300 -0.053 0.000 1.062 8 V CB -0.244 31.504 31.823 -0.124 0.000 0.997 8 V HN 0.524 nan 8.190 nan 0.000 0.476 9 R N 4.976 125.537 120.500 0.101 0.000 2.740 9 R HA 0.457 4.797 4.340 -0.000 0.000 0.273 9 R C -0.699 175.715 176.300 0.190 0.000 0.998 9 R CA -0.785 55.412 56.100 0.162 0.000 0.900 9 R CB 1.710 32.097 30.300 0.144 0.000 1.223 9 R HN 0.591 nan 8.270 nan 0.000 0.466 10 F N 0.000 119.960 119.950 0.016 0.000 2.286 10 F HA 0.000 4.527 4.527 0.000 0.000 0.279 10 F CA 0.000 58.009 58.000 0.015 0.000 1.383 10 F CB 0.000 39.006 39.000 0.010 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574