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 2uuc_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 0.000 174.797 174.900 -0.172 0.000 0.946 2 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 3 K N -0.231 120.021 120.400 -0.246 0.000 2.589 3 K HA 0.011 4.331 4.320 -0.000 0.000 0.195 3 K C 1.849 178.126 176.600 -0.539 0.000 1.040 3 K CA 1.043 57.100 56.287 -0.383 0.000 0.950 3 K CB -0.012 32.102 32.500 -0.644 0.000 0.781 3 K HN 0.456 nan 8.250 nan 0.000 0.486 4 G N 0.098 108.662 108.800 -0.394 0.000 2.939 4 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 4 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 4 G C -0.095 174.694 174.900 -0.185 0.000 1.125 4 G CA -0.286 44.605 45.100 -0.347 0.000 0.766 4 G HN 0.106 nan 8.290 nan 0.000 0.541 5 D N 0.828 121.136 120.400 -0.154 0.000 2.402 5 D HA 0.189 4.829 4.640 -0.000 0.000 0.235 5 D C 1.501 177.734 176.300 -0.110 0.000 1.226 5 D CA -0.266 53.659 54.000 -0.125 0.000 0.918 5 D CB 0.553 41.278 40.800 -0.127 0.000 1.043 5 D HN 0.093 nan 8.370 nan 0.000 0.506 6 R N 2.119 122.565 120.500 -0.089 0.000 2.127 6 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 6 R C 1.086 177.305 176.300 -0.136 0.000 1.134 6 R CA 0.810 56.876 56.100 -0.058 0.000 0.975 6 R CB 0.209 30.495 30.300 -0.022 0.000 0.865 6 R HN 0.269 nan 8.270 nan 0.000 0.447 7 R N 1.277 121.601 120.500 -0.294 0.000 3.298 7 R HA 0.015 4.355 4.340 -0.000 0.000 0.249 7 R C 0.131 176.012 176.300 -0.697 0.000 1.563 7 R CA 0.384 56.033 56.100 -0.753 0.000 1.378 7 R CB 0.003 29.808 30.300 -0.826 0.000 1.250 7 R HN 0.219 nan 8.270 nan 0.000 0.580 8 T N -4.663 109.743 114.554 -0.247 0.000 2.841 8 T HA 0.291 4.641 4.350 -0.000 0.000 0.296 8 T C 0.779 175.507 174.700 0.046 0.000 1.166 8 T CA -1.021 61.037 62.100 -0.071 0.000 1.007 8 T CB 2.398 71.223 68.868 -0.072 0.000 1.253 8 T HN -0.062 nan 8.240 nan 0.000 0.511 9 R N 0.580 121.127 120.500 0.079 0.000 2.103 9 R HA 0.028 4.368 4.340 -0.000 0.000 0.234 9 R C 2.613 178.951 176.300 0.062 0.000 1.132 9 R CA 2.040 58.191 56.100 0.085 0.000 0.925 9 R CB -0.642 29.702 30.300 0.073 0.000 0.842 9 R HN 0.744 nan 8.270 nan 0.000 0.430 10 R N -0.964 119.564 120.500 0.046 0.000 2.105 10 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 10 R C 2.288 178.636 176.300 0.081 0.000 1.135 10 R CA 1.338 57.471 56.100 0.056 0.000 0.967 10 R CB -0.681 29.635 30.300 0.027 0.000 0.861 10 R HN 0.496 nan 8.270 nan 0.000 0.442 11 G N 1.349 110.172 108.800 0.038 0.000 2.446 11 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 11 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 11 G C 1.327 176.294 174.900 0.112 0.000 1.168 11 G CA 0.915 46.043 45.100 0.046 0.000 0.771 11 G HN 0.153 nan 8.290 nan 0.000 0.551 12 K N 0.354 120.797 120.400 0.071 0.000 2.001 12 K HA 0.131 4.451 4.320 -0.000 0.000 0.208 12 K C 2.474 179.071 176.600 -0.006 0.000 1.048 12 K CA 0.620 56.928 56.287 0.034 0.000 0.932 12 K CB -0.603 31.917 32.500 0.033 0.000 0.715 12 K HN 0.391 nan 8.250 nan 0.000 0.437 13 I N -0.969 119.609 120.570 0.012 0.000 2.118 13 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 13 I C 2.092 178.227 176.117 0.030 0.000 1.070 13 I CA 1.593 62.887 61.300 -0.010 0.000 1.327 13 I CB -0.393 37.628 38.000 0.035 0.000 1.034 13 I HN 0.314 nan 8.210 nan 0.000 0.405 14 W N 2.253 123.516 121.300 -0.061 0.000 2.333 14 W HA -0.205 4.455 4.660 -0.000 0.000 0.316 14 W C 2.512 178.997 176.519 -0.056 0.000 1.215 14 W CA 1.518 58.833 57.345 -0.049 0.000 1.278 14 W CB -0.167 29.270 29.460 -0.038 0.000 1.154 14 W HN -0.059 nan 8.180 nan 0.000 0.486 15 R N 0.152 120.738 120.500 0.144 0.000 2.328 15 R HA 0.125 4.465 4.340 -0.000 0.000 0.200 15 R C 1.635 177.864 176.300 -0.119 0.000 0.983 15 R CA 0.643 56.735 56.100 -0.012 0.000 1.062 15 R CB -0.812 29.560 30.300 0.120 0.000 0.956 15 R HN 0.337 nan 8.270 nan 0.000 0.479 16 G N 1.839 110.547 108.800 -0.154 0.000 2.244 16 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.274 16 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.274 16 G C 0.475 175.207 174.900 -0.280 0.000 1.002 16 G CA 1.225 46.199 45.100 -0.211 0.000 0.740 16 G HN 0.521 nan 8.290 nan 0.000 0.516 17 T N -3.189 111.223 114.554 -0.237 0.000 2.888 17 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 17 T C 0.030 174.478 174.700 -0.419 0.000 1.013 17 T CA -0.583 61.382 62.100 -0.225 0.000 0.938 17 T CB 1.817 70.661 68.868 -0.040 0.000 1.298 17 T HN 0.365 nan 8.240 nan 0.000 0.580 18 Y N -1.740 118.586 120.300 0.045 0.000 2.715 18 Y HA 0.696 5.246 4.550 0.000 0.000 0.331 18 Y C 0.725 176.658 175.900 0.055 0.000 1.197 18 Y CA -0.340 57.789 58.100 0.047 0.000 1.079 18 Y CB 2.240 40.718 38.460 0.030 0.000 1.298 18 Y HN 1.269 nan 8.280 nan 0.000 0.477 19 G N 0.220 109.174 108.800 0.256 0.000 2.352 19 G HA2 0.012 3.972 3.960 -0.000 0.000 0.283 19 G HA3 0.012 3.972 3.960 -0.000 0.000 0.283 19 G C -0.265 174.686 174.900 0.085 0.000 1.308 19 G CA -0.365 44.823 45.100 0.147 0.000 0.892 19 G HN 0.614 nan 8.290 nan 0.000 0.504 20 K N -0.874 119.527 120.400 0.002 0.000 2.032 20 K HA -0.185 4.135 4.320 -0.000 0.000 0.218 20 K C 1.990 178.454 176.600 -0.227 0.000 1.054 20 K CA 2.631 58.810 56.287 -0.180 0.000 0.941 20 K CB -0.411 31.871 32.500 -0.362 0.000 0.720 20 K HN 0.484 nan 8.250 nan 0.000 0.449 21 Y N -0.254 120.076 120.300 0.049 0.000 2.680 21 Y HA 0.030 4.580 4.550 0.000 0.000 0.303 21 Y C 0.632 176.569 175.900 0.062 0.000 1.166 21 Y CA 0.422 58.550 58.100 0.047 0.000 1.344 21 Y CB 0.242 38.723 38.460 0.036 0.000 1.002 21 Y HN 0.051 nan 8.280 nan 0.000 0.537 22 R N 0.444 121.052 120.500 0.180 0.000 3.172 22 R HA 0.217 4.557 4.340 -0.000 0.000 0.259 22 R C -3.520 172.928 176.300 0.246 0.000 1.618 22 R CA -1.496 54.721 56.100 0.195 0.000 1.047 22 R CB 1.039 31.449 30.300 0.184 0.000 1.438 22 R HN -0.107 nan 8.270 nan 0.000 0.427 23 P HA 0.291 nan 4.420 nan 0.000 0.281 23 P C -0.596 176.697 177.300 -0.012 0.000 1.249 23 P CA -0.556 62.580 63.100 0.060 0.000 0.810 23 P CB 0.724 32.428 31.700 0.007 0.000 1.008 24 R N 1.685 122.054 120.500 -0.218 0.000 3.907 24 R HA 0.141 4.481 4.340 -0.000 0.000 0.241 24 R C 0.088 176.281 176.300 -0.178 0.000 1.784 24 R CA -0.011 55.843 56.100 -0.410 0.000 1.509 24 R CB -0.890 29.093 30.300 -0.529 0.000 1.275 24 R HN 0.454 nan 8.270 nan 0.000 0.642 25 K N -1.282 119.069 120.400 -0.081 0.000 0.937 25 K HA -0.268 4.052 4.320 -0.000 0.000 0.807 25 K C -0.460 176.113 176.600 -0.045 0.000 2.012 25 K CA 1.327 57.589 56.287 -0.042 0.000 1.378 25 K CB -0.374 32.103 32.500 -0.038 0.000 2.580 25 K HN 0.360 nan 8.250 nan 0.000 0.292 26 K N 0.000 120.381 120.400 -0.031 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