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 2wdh_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 0.000 174.786 174.900 -0.190 0.000 0.946 2 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 3 K N 0.264 120.503 120.400 -0.268 0.000 2.678 3 K HA 0.027 4.347 4.320 -0.000 0.000 0.194 3 K C 1.605 177.817 176.600 -0.646 0.000 1.031 3 K CA 0.970 56.985 56.287 -0.454 0.000 0.961 3 K CB -0.123 31.960 32.500 -0.694 0.000 0.793 3 K HN 0.472 nan 8.250 nan 0.000 0.492 4 G N 0.511 109.072 108.800 -0.398 0.000 2.826 4 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.197 4 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.197 4 G C -0.291 174.502 174.900 -0.178 0.000 1.072 4 G CA -0.337 44.558 45.100 -0.342 0.000 0.733 4 G HN 0.226 nan 8.290 nan 0.000 0.674 5 D N 0.793 121.105 120.400 -0.147 0.000 2.368 5 D HA 0.171 4.811 4.640 -0.000 0.000 0.268 5 D C 1.770 178.003 176.300 -0.112 0.000 1.298 5 D CA -0.101 53.830 54.000 -0.116 0.000 0.938 5 D CB 0.665 41.400 40.800 -0.107 0.000 1.101 5 D HN 0.187 nan 8.370 nan 0.000 0.509 6 R N 2.863 123.304 120.500 -0.098 0.000 2.113 6 R HA -0.166 4.174 4.340 -0.000 0.000 0.244 6 R C 1.256 177.455 176.300 -0.168 0.000 1.142 6 R CA 1.196 57.244 56.100 -0.087 0.000 0.953 6 R CB -0.258 30.000 30.300 -0.070 0.000 0.860 6 R HN 0.432 nan 8.270 nan 0.000 0.438 7 R N 1.711 122.036 120.500 -0.291 0.000 3.425 7 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 7 R C 0.215 176.302 176.300 -0.355 0.000 1.890 7 R CA 0.794 56.535 56.100 -0.598 0.000 1.589 7 R CB -0.787 29.109 30.300 -0.673 0.000 1.095 7 R HN 0.421 nan 8.270 nan 0.000 0.547 8 T N -4.901 109.571 114.554 -0.137 0.000 2.654 8 T HA 0.329 4.679 4.350 -0.000 0.000 0.289 8 T C 0.651 175.365 174.700 0.023 0.000 1.062 8 T CA -1.077 61.016 62.100 -0.012 0.000 1.041 8 T CB 1.747 70.597 68.868 -0.030 0.000 1.417 8 T HN -0.052 nan 8.240 nan 0.000 0.510 9 R N 0.471 120.987 120.500 0.026 0.000 2.072 9 R HA 0.243 4.583 4.340 -0.000 0.000 0.221 9 R C 2.603 178.907 176.300 0.005 0.000 1.166 9 R CA 1.592 57.701 56.100 0.015 0.000 0.917 9 R CB -0.932 29.376 30.300 0.014 0.000 0.815 9 R HN 0.719 nan 8.270 nan 0.000 0.444 10 R N -0.365 120.140 120.500 0.009 0.000 2.170 10 R HA -0.065 4.275 4.340 -0.000 0.000 0.242 10 R C 2.214 178.547 176.300 0.056 0.000 1.145 10 R CA 1.213 57.333 56.100 0.034 0.000 0.984 10 R CB -0.679 29.626 30.300 0.008 0.000 0.869 10 R HN 0.487 nan 8.270 nan 0.000 0.455 11 G N 1.208 110.011 108.800 0.005 0.000 2.442 11 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 11 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 11 G C 1.525 176.465 174.900 0.067 0.000 1.141 11 G CA 0.820 45.921 45.100 0.001 0.000 0.763 11 G HN 0.165 nan 8.290 nan 0.000 0.554 12 K N -0.331 120.091 120.400 0.036 0.000 2.335 12 K HA 0.372 4.692 4.320 -0.000 0.000 0.195 12 K C 2.293 178.888 176.600 -0.009 0.000 1.058 12 K CA -0.048 56.248 56.287 0.016 0.000 0.988 12 K CB -0.095 32.386 32.500 -0.031 0.000 0.880 12 K HN 0.312 nan 8.250 nan 0.000 0.513 13 I N -0.837 119.732 120.570 -0.001 0.000 2.315 13 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 13 I C 1.812 177.968 176.117 0.064 0.000 1.117 13 I CA 1.098 62.388 61.300 -0.018 0.000 1.404 13 I CB -0.184 37.819 38.000 0.006 0.000 1.071 13 I HN 0.277 nan 8.210 nan 0.000 0.419 14 W N 1.909 123.178 121.300 -0.052 0.000 2.413 14 W HA -0.179 4.481 4.660 -0.000 0.000 0.315 14 W C 2.763 179.267 176.519 -0.025 0.000 1.186 14 W CA 1.234 58.559 57.345 -0.032 0.000 1.326 14 W CB -0.231 29.212 29.460 -0.029 0.000 1.153 14 W HN -0.139 nan 8.180 nan 0.000 0.489 15 R N 0.510 121.192 120.500 0.304 0.000 2.211 15 R HA -0.059 4.281 4.340 -0.000 0.000 0.240 15 R C 1.583 177.884 176.300 0.001 0.000 1.144 15 R CA 1.702 57.897 56.100 0.159 0.000 0.992 15 R CB -0.884 29.523 30.300 0.178 0.000 0.869 15 R HN 0.326 nan 8.270 nan 0.000 0.462 16 G N -0.491 108.302 108.800 -0.013 0.000 2.160 16 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 16 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 16 G C 0.069 175.011 174.900 0.069 0.000 1.022 16 G CA 0.653 45.747 45.100 -0.009 0.000 0.741 16 G HN 0.606 nan 8.290 nan 0.000 0.508 17 T N -3.150 111.442 114.554 0.065 0.000 2.858 17 T HA 0.818 5.168 4.350 -0.000 0.000 0.285 17 T C -0.582 174.199 174.700 0.136 0.000 1.052 17 T CA -1.033 61.165 62.100 0.164 0.000 1.009 17 T CB 2.518 71.455 68.868 0.115 0.000 1.241 17 T HN 0.450 nan 8.240 nan 0.000 0.542 18 Y N -1.386 118.939 120.300 0.042 0.000 2.634 18 Y HA 0.833 5.383 4.550 0.000 0.000 0.340 18 Y C 0.780 176.718 175.900 0.063 0.000 1.058 18 Y CA -0.084 58.047 58.100 0.051 0.000 1.081 18 Y CB 2.331 40.813 38.460 0.038 0.000 1.295 18 Y HN 1.315 nan 8.280 nan 0.000 0.487 19 G N 0.237 109.183 108.800 0.244 0.000 2.356 19 G HA2 0.073 4.033 3.960 -0.000 0.000 0.281 19 G HA3 0.073 4.033 3.960 -0.000 0.000 0.281 19 G C -0.121 174.879 174.900 0.168 0.000 1.246 19 G CA -0.363 44.849 45.100 0.186 0.000 0.889 19 G HN 0.529 nan 8.290 nan 0.000 0.486 20 K N -0.966 119.541 120.400 0.178 0.000 2.103 20 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 20 K C 1.398 177.979 176.600 -0.033 0.000 1.048 20 K CA 2.018 58.340 56.287 0.059 0.000 0.930 20 K CB -0.289 32.230 32.500 0.031 0.000 0.716 20 K HN 0.421 nan 8.250 nan 0.000 0.444 21 Y N -0.056 120.258 120.300 0.023 0.000 2.470 21 Y HA 0.261 4.811 4.550 0.000 0.000 0.284 21 Y C 0.124 176.023 175.900 -0.001 0.000 1.188 21 Y CA -0.063 58.043 58.100 0.010 0.000 1.269 21 Y CB 0.544 39.007 38.460 0.004 0.000 1.094 21 Y HN -0.042 nan 8.280 nan 0.000 0.518 22 R N 0.596 121.174 120.500 0.131 0.000 3.189 22 R HA 0.208 4.548 4.340 -0.000 0.000 0.222 22 R C -3.483 172.898 176.300 0.134 0.000 1.735 22 R CA -1.252 54.882 56.100 0.056 0.000 1.129 22 R CB 0.819 31.083 30.300 -0.059 0.000 1.549 22 R HN -0.014 nan 8.270 nan 0.000 0.525 23 P HA 0.212 nan 4.420 nan 0.000 0.274 23 P C -0.267 177.198 177.300 0.274 0.000 1.246 23 P CA -0.375 62.829 63.100 0.173 0.000 0.795 23 P CB 0.647 32.398 31.700 0.085 0.000 1.006 24 R N 0.980 121.600 120.500 0.200 0.000 2.480 24 R HA 0.228 4.568 4.340 -0.000 0.000 0.277 24 R C 0.122 176.465 176.300 0.072 0.000 1.008 24 R CA -0.211 55.968 56.100 0.132 0.000 1.090 24 R CB -0.288 29.949 30.300 -0.105 0.000 1.234 24 R HN 0.472 nan 8.270 nan 0.000 0.549 25 K N -0.621 119.825 120.400 0.077 0.000 5.816 25 K HA -0.191 4.129 4.320 -0.000 0.000 0.946 25 K C -1.272 175.344 176.600 0.026 0.000 2.373 25 K CA 0.786 57.100 56.287 0.046 0.000 1.325 25 K CB -0.397 32.126 32.500 0.039 0.000 2.481 25 K HN 0.232 nan 8.250 nan 0.000 0.258 26 K N 0.000 120.411 120.400 0.018 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