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 3gis_1_E DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.000 174.999 174.990 0.015 0.000 1.270 1 C CA 0.000 59.026 59.018 0.013 0.000 1.963 1 C CB 0.000 27.746 27.740 0.010 0.000 2.134 2 G N 0.866 109.677 108.800 0.018 0.000 2.189 2 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.267 2 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.267 2 G C -0.296 174.621 174.900 0.028 0.000 0.975 2 G CA 0.747 45.858 45.100 0.019 0.000 0.644 2 G HN 1.384 nan 8.290 nan 0.000 0.537 3 L N 1.054 122.296 121.223 0.033 0.000 2.295 3 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 3 L C 0.798 177.703 176.870 0.058 0.000 1.018 3 L CA -0.910 53.956 54.840 0.043 0.000 0.841 3 L CB 1.198 43.276 42.059 0.032 0.000 1.218 3 L HN 0.080 nan 8.230 nan 0.000 0.424 4 R N 3.740 124.296 120.500 0.094 0.000 2.401 4 R HA 0.130 4.470 4.340 -0.000 0.000 0.299 4 R C -1.579 174.770 176.300 0.082 0.000 1.064 4 R CA -1.523 54.651 56.100 0.124 0.000 1.000 4 R CB 0.590 31.047 30.300 0.261 0.000 0.973 4 R HN 0.299 nan 8.270 nan 0.000 0.438 5 P HA -0.177 nan 4.420 nan 0.000 0.216 5 P C 0.644 177.892 177.300 -0.087 0.000 1.150 5 P CA 1.071 64.160 63.100 -0.019 0.000 0.843 5 P CB 0.240 31.926 31.700 -0.024 0.000 0.787 6 L N -3.527 117.589 121.223 -0.179 0.000 2.591 6 L HA 0.131 4.471 4.340 -0.000 0.000 0.228 6 L C 1.098 177.487 176.870 -0.802 0.000 1.133 6 L CA 1.243 55.793 54.840 -0.484 0.000 0.880 6 L CB -0.888 40.780 42.059 -0.652 0.000 1.033 6 L HN -0.081 nan 8.230 nan 0.000 0.450 7 F N -1.814 118.136 119.950 -0.000 0.000 1.939 7 F HA 0.144 4.671 4.527 -0.000 0.000 0.225 7 F C 2.088 177.888 175.800 -0.000 0.000 1.213 7 F CA -0.252 57.748 58.000 -0.000 0.000 1.303 7 F CB -0.326 38.674 39.000 -0.000 0.000 1.808 7 F HN -0.246 nan 8.300 nan 0.000 0.329 8 E N 1.055 121.386 120.200 0.218 0.000 2.058 8 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 8 E C 1.772 178.410 176.600 0.064 0.000 0.997 8 E CA 1.279 57.746 56.400 0.112 0.000 0.801 8 E CB -0.177 29.574 29.700 0.084 0.000 0.746 8 E HN 0.040 nan 8.360 nan 0.000 0.450 9 K N 0.556 120.984 120.400 0.048 0.000 2.360 9 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 9 K C 0.843 177.447 176.600 0.006 0.000 1.046 9 K CA 0.993 57.291 56.287 0.018 0.000 0.940 9 K CB 0.058 32.561 32.500 0.004 0.000 0.748 9 K HN 0.157 nan 8.250 nan 0.000 0.465 10 K N -0.259 120.145 120.400 0.007 0.000 2.478 10 K HA 0.144 4.464 4.320 -0.000 0.000 0.205 10 K C -0.168 176.443 176.600 0.020 0.000 1.033 10 K CA -0.058 56.227 56.287 -0.004 0.000 1.091 10 K CB 0.722 33.198 32.500 -0.041 0.000 0.844 10 K HN -0.141 nan 8.250 nan 0.000 0.507 11 S N 1.005 116.728 115.700 0.039 0.000 3.521 11 S HA -0.165 4.305 4.470 -0.000 0.000 0.328 11 S C 0.065 174.703 174.600 0.065 0.000 1.165 11 S CA 0.660 58.887 58.200 0.046 0.000 0.941 11 S CB -1.325 61.892 63.200 0.028 0.000 0.951 11 S HN 0.359 nan 8.310 nan 0.000 0.539 12 L N 0.461 121.746 121.223 0.102 0.000 2.334 12 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 12 L C 0.901 177.913 176.870 0.236 0.000 1.020 12 L CA -0.609 54.322 54.840 0.151 0.000 0.812 12 L CB 1.330 43.475 42.059 0.144 0.000 1.264 12 L HN 0.216 nan 8.230 nan 0.000 0.439 13 E N 0.063 120.369 120.200 0.178 0.000 2.754 13 E HA 0.703 5.053 4.350 -0.000 0.000 0.224 13 E C -0.559 176.051 176.600 0.016 0.000 0.851 13 E CA -0.893 55.550 56.400 0.071 0.000 1.047 13 E CB 1.642 31.352 29.700 0.016 0.000 1.584 13 E HN 0.664 nan 8.360 nan 0.000 0.429 14 G N -0.281 108.518 108.800 -0.003 0.000 2.718 14 G HA2 0.531 4.491 3.960 -0.000 0.000 0.295 14 G HA3 0.531 4.491 3.960 -0.000 0.000 0.295 14 G C -1.175 173.724 174.900 -0.002 0.000 1.421 14 G CA -0.597 44.501 45.100 -0.002 0.000 0.902 14 G HN 0.178 nan 8.290 nan 0.000 0.501 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535