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 2hpq_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.996 174.990 0.011 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 0.704 109.510 108.800 0.011 0.000 2.449 2 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.304 2 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.304 2 G C -0.714 174.195 174.900 0.015 0.000 0.962 2 G CA 0.938 46.044 45.100 0.010 0.000 0.943 2 G HN 1.402 nan 8.290 nan 0.000 0.514 3 L N -0.060 121.177 121.223 0.024 0.000 2.377 3 L HA 0.439 4.779 4.340 -0.000 0.000 0.270 3 L C 0.661 177.563 176.870 0.053 0.000 0.991 3 L CA -1.132 53.729 54.840 0.036 0.000 0.851 3 L CB 1.479 43.555 42.059 0.029 0.000 1.218 3 L HN 0.220 nan 8.230 nan 0.000 0.420 4 R N 5.328 125.877 120.500 0.082 0.000 2.370 4 R HA 0.159 4.499 4.340 -0.000 0.000 0.309 4 R C -1.468 174.906 176.300 0.124 0.000 1.059 4 R CA -1.345 54.834 56.100 0.133 0.000 0.981 4 R CB 0.575 31.007 30.300 0.221 0.000 0.972 4 R HN 0.368 nan 8.270 nan 0.000 0.437 5 P HA -0.120 nan 4.420 nan 0.000 0.217 5 P C 0.719 178.018 177.300 -0.001 0.000 1.150 5 P CA 1.162 64.283 63.100 0.035 0.000 0.832 5 P CB 0.210 31.922 31.700 0.020 0.000 0.787 6 L N -2.976 118.245 121.223 -0.003 0.000 2.645 6 L HA 0.161 4.501 4.340 -0.000 0.000 0.234 6 L C 1.009 177.559 176.870 -0.533 0.000 1.165 6 L CA 0.471 55.163 54.840 -0.246 0.000 0.944 6 L CB -0.431 41.471 42.059 -0.263 0.000 1.149 6 L HN -0.119 nan 8.230 nan 0.000 0.446 7 F N -2.279 117.671 119.950 -0.000 0.000 1.918 7 F HA 0.120 4.647 4.527 -0.000 0.000 0.223 7 F C 1.851 177.651 175.800 -0.000 0.000 1.269 7 F CA -0.434 57.566 58.000 -0.000 0.000 1.256 7 F CB -0.180 38.819 39.000 -0.000 0.000 1.985 7 F HN -0.302 nan 8.300 nan 0.000 0.131 8 E N 1.670 122.015 120.200 0.242 0.000 2.108 8 E HA -0.212 4.138 4.350 -0.000 0.000 0.203 8 E C 1.605 178.251 176.600 0.077 0.000 1.022 8 E CA 1.873 58.345 56.400 0.120 0.000 0.823 8 E CB -0.608 29.141 29.700 0.081 0.000 0.744 8 E HN 0.408 nan 8.360 nan 0.000 0.456 9 K N 0.403 120.841 120.400 0.063 0.000 2.288 9 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 9 K C 1.579 178.183 176.600 0.007 0.000 1.048 9 K CA 0.658 56.962 56.287 0.029 0.000 0.956 9 K CB 0.092 32.604 32.500 0.020 0.000 0.746 9 K HN 0.065 nan 8.250 nan 0.000 0.461 10 K N 0.387 120.782 120.400 -0.008 0.000 2.361 10 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 10 K C 0.291 176.883 176.600 -0.013 0.000 1.032 10 K CA 0.067 56.333 56.287 -0.034 0.000 1.048 10 K CB 0.638 33.082 32.500 -0.092 0.000 0.842 10 K HN -0.051 nan 8.250 nan 0.000 0.526 11 S N 0.737 116.447 115.700 0.018 0.000 3.968 11 S HA -0.106 4.364 4.470 -0.000 0.000 0.373 11 S C -0.466 174.162 174.600 0.047 0.000 0.974 11 S CA 0.060 58.282 58.200 0.036 0.000 1.124 11 S CB -1.455 61.757 63.200 0.020 0.000 0.862 11 S HN 0.242 nan 8.310 nan 0.000 0.492 12 L N 1.493 122.767 121.223 0.085 0.000 2.354 12 L HA 0.671 5.011 4.340 -0.000 0.000 0.269 12 L C 0.738 177.791 176.870 0.305 0.000 1.005 12 L CA -0.908 54.010 54.840 0.130 0.000 0.819 12 L CB 1.493 43.545 42.059 -0.011 0.000 1.311 12 L HN 0.284 nan 8.230 nan 0.000 0.423 13 E N 0.842 121.188 120.200 0.243 0.000 2.803 13 E HA 0.619 4.969 4.350 -0.000 0.000 0.250 13 E C -1.470 175.257 176.600 0.212 0.000 1.102 13 E CA -0.587 55.923 56.400 0.184 0.000 1.017 13 E CB 1.383 31.134 29.700 0.085 0.000 1.346 13 E HN 0.717 nan 8.360 nan 0.000 0.532 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683