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 2uxc_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.798 174.900 -0.171 0.000 0.946 2 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 3 K N -0.296 119.959 120.400 -0.241 0.000 2.589 3 K HA -0.014 4.306 4.320 0.000 0.000 0.195 3 K C 1.798 178.098 176.600 -0.500 0.000 1.042 3 K CA 1.156 57.228 56.287 -0.358 0.000 0.940 3 K CB -0.028 32.086 32.500 -0.644 0.000 0.776 3 K HN 0.472 nan 8.250 nan 0.000 0.487 4 G N 0.086 108.659 108.800 -0.378 0.000 3.159 4 G HA2 -0.080 3.880 3.960 0.000 0.000 0.232 4 G HA3 -0.080 3.880 3.960 0.000 0.000 0.232 4 G C -0.307 174.497 174.900 -0.159 0.000 1.116 4 G CA -0.309 44.595 45.100 -0.327 0.000 0.767 4 G HN 0.094 nan 8.290 nan 0.000 0.547 5 D N 1.262 121.583 120.400 -0.132 0.000 2.441 5 D HA 0.156 4.796 4.640 0.000 0.000 0.221 5 D C 1.921 178.166 176.300 -0.091 0.000 1.156 5 D CA -0.551 53.384 54.000 -0.109 0.000 0.896 5 D CB 1.015 41.743 40.800 -0.120 0.000 1.028 5 D HN 0.296 nan 8.370 nan 0.000 0.509 6 R N 3.230 123.693 120.500 -0.063 0.000 2.133 6 R HA -0.150 4.190 4.340 0.000 0.000 0.247 6 R C 0.993 177.228 176.300 -0.109 0.000 1.151 6 R CA 1.266 57.348 56.100 -0.030 0.000 0.971 6 R CB -0.319 29.981 30.300 0.001 0.000 0.866 6 R HN 0.160 nan 8.270 nan 0.000 0.447 7 R N 1.857 122.190 120.500 -0.278 0.000 4.054 7 R HA 0.084 4.424 4.340 0.000 0.000 0.227 7 R C -0.373 175.527 176.300 -0.667 0.000 1.902 7 R CA 0.640 56.283 56.100 -0.762 0.000 1.590 7 R CB -0.212 29.567 30.300 -0.868 0.000 1.245 7 R HN 0.562 nan 8.270 nan 0.000 0.647 8 T N -4.821 109.586 114.554 -0.245 0.000 2.841 8 T HA 0.290 4.640 4.350 0.000 0.000 0.296 8 T C 0.629 175.350 174.700 0.034 0.000 1.166 8 T CA -1.111 60.937 62.100 -0.088 0.000 1.007 8 T CB 2.173 70.993 68.868 -0.081 0.000 1.253 8 T HN -0.063 nan 8.240 nan 0.000 0.511 9 R N 0.452 120.988 120.500 0.059 0.000 2.080 9 R HA 0.082 4.422 4.340 0.000 0.000 0.236 9 R C 2.516 178.844 176.300 0.046 0.000 1.137 9 R CA 1.784 57.926 56.100 0.069 0.000 0.943 9 R CB -0.605 29.730 30.300 0.060 0.000 0.846 9 R HN 0.727 nan 8.270 nan 0.000 0.431 10 R N -1.096 119.424 120.500 0.033 0.000 2.120 10 R HA -0.014 4.326 4.340 0.000 0.000 0.234 10 R C 2.260 178.603 176.300 0.073 0.000 1.123 10 R CA 1.195 57.322 56.100 0.045 0.000 0.975 10 R CB -0.526 29.785 30.300 0.019 0.000 0.866 10 R HN 0.443 nan 8.270 nan 0.000 0.446 11 G N 1.182 110.004 108.800 0.036 0.000 2.440 11 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 11 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 11 G C 1.359 176.323 174.900 0.106 0.000 1.154 11 G CA 0.759 45.890 45.100 0.052 0.000 0.767 11 G HN 0.140 nan 8.290 nan 0.000 0.552 12 K N 0.216 120.654 120.400 0.064 0.000 2.031 12 K HA 0.194 4.514 4.320 0.000 0.000 0.205 12 K C 2.418 178.998 176.600 -0.033 0.000 1.049 12 K CA 0.386 56.686 56.287 0.022 0.000 0.939 12 K CB -0.437 32.069 32.500 0.011 0.000 0.717 12 K HN 0.379 nan 8.250 nan 0.000 0.438 13 I N -0.904 119.655 120.570 -0.018 0.000 2.052 13 I HA -0.330 3.840 4.170 0.000 0.000 0.235 13 I C 2.091 178.213 176.117 0.007 0.000 1.046 13 I CA 1.794 63.069 61.300 -0.041 0.000 1.308 13 I CB -0.518 37.491 38.000 0.016 0.000 1.031 13 I HN 0.310 nan 8.210 nan 0.000 0.395 14 W N 1.959 123.220 121.300 -0.065 0.000 2.305 14 W HA -0.260 4.400 4.660 -0.000 0.000 0.308 14 W C 2.509 178.998 176.519 -0.050 0.000 1.226 14 W CA 1.670 58.985 57.345 -0.049 0.000 1.253 14 W CB -0.162 29.275 29.460 -0.038 0.000 1.146 14 W HN -0.046 nan 8.180 nan 0.000 0.507 15 R N 0.318 120.915 120.500 0.161 0.000 2.346 15 R HA 0.139 4.479 4.340 0.000 0.000 0.225 15 R C 1.054 177.280 176.300 -0.124 0.000 0.987 15 R CA 0.558 56.661 56.100 0.004 0.000 1.106 15 R CB -0.936 29.477 30.300 0.188 0.000 1.090 15 R HN 0.154 nan 8.270 nan 0.000 0.502 16 G N 1.818 110.512 108.800 -0.176 0.000 2.306 16 G HA2 -0.325 3.635 3.960 0.000 0.000 0.274 16 G HA3 -0.325 3.635 3.960 0.000 0.000 0.274 16 G C -0.091 174.714 174.900 -0.158 0.000 0.890 16 G CA 1.010 46.000 45.100 -0.184 0.000 1.298 16 G HN 0.526 nan 8.290 nan 0.000 0.445 17 T N -2.355 112.064 114.554 -0.226 0.000 2.648 17 T HA 0.755 5.105 4.350 0.000 0.000 0.304 17 T C -0.672 173.798 174.700 -0.383 0.000 1.312 17 T CA -0.986 61.011 62.100 -0.170 0.000 1.023 17 T CB 1.894 70.752 68.868 -0.017 0.000 1.612 17 T HN 0.659 nan 8.240 nan 0.000 0.487 18 Y N -1.261 119.063 120.300 0.040 0.000 2.728 18 Y HA 0.788 5.338 4.550 0.000 0.000 0.330 18 Y C 0.702 176.631 175.900 0.048 0.000 1.234 18 Y CA 0.068 58.193 58.100 0.043 0.000 1.070 18 Y CB 2.145 40.620 38.460 0.024 0.000 1.300 18 Y HN 1.369 nan 8.280 nan 0.000 0.467 19 G N 0.274 109.221 108.800 0.245 0.000 2.350 19 G HA2 0.023 3.983 3.960 0.000 0.000 0.276 19 G HA3 0.023 3.983 3.960 0.000 0.000 0.276 19 G C -0.246 174.687 174.900 0.056 0.000 1.313 19 G CA -0.316 44.860 45.100 0.126 0.000 0.903 19 G HN 0.625 nan 8.290 nan 0.000 0.490 20 K N -0.765 119.600 120.400 -0.058 0.000 2.000 20 K HA -0.127 4.193 4.320 0.000 0.000 0.218 20 K C 2.107 178.568 176.600 -0.232 0.000 1.053 20 K CA 2.631 58.777 56.287 -0.234 0.000 0.946 20 K CB -0.470 31.731 32.500 -0.499 0.000 0.723 20 K HN 0.490 nan 8.250 nan 0.000 0.446 21 Y N -0.169 120.159 120.300 0.048 0.000 2.716 21 Y HA -0.049 4.501 4.550 0.000 0.000 0.302 21 Y C 0.734 176.665 175.900 0.053 0.000 1.160 21 Y CA 0.555 58.681 58.100 0.042 0.000 1.362 21 Y CB 0.105 38.584 38.460 0.032 0.000 0.988 21 Y HN 0.071 nan 8.280 nan 0.000 0.546 22 R N 0.866 121.468 120.500 0.170 0.000 3.190 22 R HA 0.176 4.516 4.340 0.000 0.000 0.244 22 R C -3.467 172.991 176.300 0.264 0.000 1.788 22 R CA -1.387 54.821 56.100 0.179 0.000 1.160 22 R CB 1.116 31.488 30.300 0.121 0.000 1.494 22 R HN -0.103 nan 8.270 nan 0.000 0.499 23 P HA 0.258 nan 4.420 nan 0.000 0.285 23 P C -0.710 176.648 177.300 0.097 0.000 1.269 23 P CA -0.699 62.472 63.100 0.118 0.000 0.844 23 P CB 1.005 32.725 31.700 0.033 0.000 1.094 24 R N 2.096 122.531 120.500 -0.108 0.000 4.792 24 R HA 0.214 4.554 4.340 0.000 0.000 0.205 24 R C 0.254 176.500 176.300 -0.089 0.000 1.875 24 R CA -0.263 55.705 56.100 -0.221 0.000 1.588 24 R CB -1.256 28.753 30.300 -0.485 0.000 1.401 24 R HN 0.510 nan 8.270 nan 0.000 0.834 25 K N -0.948 119.443 120.400 -0.015 0.000 1.016 25 K HA -0.248 4.072 4.320 0.000 0.000 0.786 25 K C -0.041 176.547 176.600 -0.021 0.000 1.947 25 K CA 1.584 57.866 56.287 -0.007 0.000 1.330 25 K CB -0.869 31.626 32.500 -0.008 0.000 2.468 25 K HN 0.702 nan 8.250 nan 0.000 0.366 26 K N 0.000 120.391 120.400 -0.015 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000