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 2bi6_1_L DATA FIRST_RESID 1 DATA SEQUENCE TACSECVCPL R 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 A N 1.378 124.198 122.820 -0.000 0.000 2.454 2 A HA 0.120 4.440 4.320 -0.000 0.000 0.256 2 A C 0.088 177.672 177.584 -0.000 0.000 1.132 2 A CA -0.232 51.805 52.037 -0.000 0.000 0.810 2 A CB 0.858 19.858 19.000 -0.000 0.000 1.083 2 A HN -0.146 8.004 8.150 -0.000 0.000 0.516 3 C N -1.498 117.802 119.300 -0.000 0.000 2.563 3 C HA 0.063 4.523 4.460 -0.000 0.000 0.358 3 C C 0.919 175.909 174.990 -0.000 0.000 1.336 3 C CA -1.684 57.334 59.018 -0.000 0.000 2.454 3 C CB 0.117 27.857 27.740 -0.000 0.000 2.448 3 C HN 0.228 8.458 8.230 -0.000 0.000 0.670 4 S N -0.654 115.046 115.700 -0.000 0.000 2.522 4 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 4 S C 0.493 175.093 174.600 -0.000 0.000 0.986 4 S CA 1.261 59.461 58.200 -0.000 0.000 0.929 4 S CB -0.247 62.953 63.200 -0.000 0.000 0.769 4 S HN 0.109 8.419 8.310 -0.000 0.000 0.529 5 E N 2.437 122.637 120.200 -0.000 0.000 2.282 5 E HA 0.110 4.460 4.350 -0.000 0.000 0.247 5 E C -1.441 175.159 176.600 -0.000 0.000 1.113 5 E CA -1.271 55.129 56.400 -0.000 0.000 1.095 5 E CB -1.367 28.333 29.700 -0.000 0.000 1.328 5 E HN -0.124 8.184 8.360 -0.000 0.052 0.463 6 C N 1.387 120.687 119.300 -0.000 0.000 2.527 6 C HA 0.192 4.652 4.460 -0.000 0.000 0.396 6 C C -0.238 174.752 174.990 -0.000 0.000 1.289 6 C CA -1.282 57.736 59.018 -0.000 0.000 2.047 6 C CB -0.187 27.553 27.740 -0.000 0.000 2.568 6 C HN -0.301 7.929 8.230 -0.000 0.000 0.573 7 V N 3.867 123.781 119.914 -0.000 0.000 2.384 7 V HA 0.143 4.263 4.120 -0.000 0.000 0.287 7 V C -0.526 175.568 176.094 -0.000 0.000 1.020 7 V CA 0.331 62.631 62.300 -0.000 0.000 0.850 7 V CB 0.713 32.536 31.823 -0.000 0.000 0.987 7 V HN 0.036 8.226 8.190 -0.000 0.000 0.436 8 C N 6.839 126.139 119.300 -0.000 0.000 3.181 8 C HA 0.342 4.802 4.460 -0.000 0.000 0.216 8 C C -2.164 172.826 174.990 -0.000 0.000 1.834 8 C CA -2.202 56.816 59.018 -0.000 0.000 1.208 8 C CB -0.007 27.733 27.740 -0.000 0.000 2.103 8 C HN 0.494 8.724 8.230 -0.000 0.000 0.579 9 P HA 0.211 4.631 4.420 -0.000 0.000 0.282 9 P C -1.154 176.146 177.300 -0.000 0.000 1.274 9 P CA -0.033 63.067 63.100 -0.000 0.000 0.770 9 P CB 0.226 31.926 31.700 -0.000 0.000 0.867 10 L N 1.683 122.906 121.223 -0.000 0.000 2.629 10 L HA -0.297 4.043 4.340 -0.000 0.000 0.595 10 L C -0.453 176.417 176.870 -0.000 0.000 1.000 10 L CA -0.225 54.615 54.840 -0.000 0.000 1.304 10 L CB 0.628 42.687 42.059 -0.000 0.000 1.841 10 L HN 0.029 8.259 8.230 -0.000 0.000 0.901 11 R N 0.000 120.500 120.500 -0.000 0.000 0.000 11 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 11 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 11 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 11 R HN 0.000 8.270 8.270 -0.000 0.000 0.000