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 2xsy_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 0.000 174.769 174.900 -0.218 0.000 0.946 2 G CA 0.000 45.017 45.100 -0.138 0.000 0.502 3 K N 0.549 120.780 120.400 -0.282 0.000 2.296 3 K HA -0.179 4.140 4.320 -0.000 0.000 0.206 3 K C 1.793 177.984 176.600 -0.681 0.000 1.042 3 K CA 1.538 57.522 56.287 -0.505 0.000 0.934 3 K CB -0.262 31.760 32.500 -0.796 0.000 0.727 3 K HN 0.374 nan 8.250 nan 0.000 0.480 4 G N 0.579 109.062 108.800 -0.528 0.000 3.448 4 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.261 4 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.261 4 G C -0.684 174.072 174.900 -0.239 0.000 1.173 4 G CA -0.361 44.477 45.100 -0.438 0.000 0.835 4 G HN 0.049 nan 8.290 nan 0.000 0.534 5 D N 0.640 120.926 120.400 -0.191 0.000 2.479 5 D HA 0.190 4.829 4.640 -0.000 0.000 0.218 5 D C 1.507 177.730 176.300 -0.127 0.000 1.131 5 D CA -0.536 53.379 54.000 -0.142 0.000 0.916 5 D CB 0.492 41.214 40.800 -0.130 0.000 1.022 5 D HN 0.067 nan 8.370 nan 0.000 0.515 6 R N 1.897 122.331 120.500 -0.110 0.000 2.355 6 R HA -0.070 4.270 4.340 -0.000 0.000 0.219 6 R C 0.676 176.879 176.300 -0.162 0.000 1.107 6 R CA 0.680 56.725 56.100 -0.091 0.000 1.021 6 R CB 0.196 30.461 30.300 -0.059 0.000 0.852 6 R HN 0.223 nan 8.270 nan 0.000 0.475 7 R N 0.935 121.279 120.500 -0.259 0.000 3.179 7 R HA 0.055 4.395 4.340 -0.000 0.000 0.317 7 R C -0.147 175.898 176.300 -0.425 0.000 1.331 7 R CA 0.041 55.822 56.100 -0.531 0.000 1.184 7 R CB 0.650 30.509 30.300 -0.735 0.000 1.408 7 R HN 0.107 nan 8.270 nan 0.000 0.598 8 T N -4.257 110.200 114.554 -0.161 0.000 2.853 8 T HA 0.253 4.603 4.350 -0.000 0.000 0.311 8 T C 0.611 175.324 174.700 0.022 0.000 1.307 8 T CA -1.068 61.010 62.100 -0.036 0.000 1.019 8 T CB 2.230 71.071 68.868 -0.046 0.000 1.264 8 T HN 0.027 nan 8.240 nan 0.000 0.497 9 R N 1.296 121.828 120.500 0.054 0.000 2.196 9 R HA -0.103 4.237 4.340 -0.000 0.000 0.227 9 R C 2.425 178.739 176.300 0.023 0.000 1.108 9 R CA 2.508 58.635 56.100 0.044 0.000 0.884 9 R CB -0.958 29.364 30.300 0.037 0.000 0.839 9 R HN 0.792 nan 8.270 nan 0.000 0.431 10 R N -1.109 119.402 120.500 0.019 0.000 2.154 10 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 10 R C 2.299 178.628 176.300 0.049 0.000 1.121 10 R CA 2.247 58.365 56.100 0.030 0.000 0.915 10 R CB -1.233 29.073 30.300 0.010 0.000 0.856 10 R HN 0.590 nan 8.270 nan 0.000 0.431 11 G N 0.450 109.253 108.800 0.005 0.000 2.507 11 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.221 11 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.221 11 G C 1.410 176.355 174.900 0.075 0.000 1.119 11 G CA 1.265 46.369 45.100 0.007 0.000 0.751 11 G HN 0.221 nan 8.290 nan 0.000 0.574 12 K N 0.119 120.542 120.400 0.039 0.000 2.155 12 K HA 0.184 4.504 4.320 -0.000 0.000 0.203 12 K C 2.359 178.962 176.600 0.004 0.000 1.052 12 K CA 0.484 56.786 56.287 0.026 0.000 0.948 12 K CB -0.274 32.236 32.500 0.017 0.000 0.728 12 K HN 0.435 nan 8.250 nan 0.000 0.448 13 I N -1.524 119.057 120.570 0.019 0.000 2.141 13 I HA -0.214 3.956 4.170 -0.000 0.000 0.236 13 I C 1.803 177.962 176.117 0.071 0.000 1.071 13 I CA 1.062 62.359 61.300 -0.005 0.000 1.345 13 I CB -0.393 37.619 38.000 0.019 0.000 1.066 13 I HN 0.256 nan 8.210 nan 0.000 0.406 14 W N 1.868 123.135 121.300 -0.056 0.000 2.436 14 W HA -0.247 4.413 4.660 -0.000 0.000 0.261 14 W C 2.469 178.967 176.519 -0.036 0.000 1.222 14 W CA 1.395 58.716 57.345 -0.040 0.000 1.191 14 W CB 0.025 29.465 29.460 -0.033 0.000 1.132 14 W HN -0.019 nan 8.180 nan 0.000 0.596 15 R N -0.508 120.125 120.500 0.222 0.000 2.146 15 R HA 0.212 4.552 4.340 -0.000 0.000 0.206 15 R C 1.779 178.089 176.300 0.017 0.000 1.049 15 R CA 1.383 57.567 56.100 0.139 0.000 1.029 15 R CB -0.205 30.182 30.300 0.145 0.000 0.949 15 R HN 0.036 nan 8.270 nan 0.000 0.471 16 G N -0.004 108.785 108.800 -0.019 0.000 2.141 16 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 16 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 16 G C 0.112 175.006 174.900 -0.011 0.000 0.984 16 G CA 0.453 45.526 45.100 -0.044 0.000 0.660 16 G HN 0.560 nan 8.290 nan 0.000 0.525 17 T N -2.087 112.460 114.554 -0.012 0.000 2.938 17 T HA 0.800 5.150 4.350 -0.000 0.000 0.285 17 T C -0.655 174.060 174.700 0.024 0.000 1.028 17 T CA -0.972 61.188 62.100 0.099 0.000 1.005 17 T CB 2.395 71.326 68.868 0.104 0.000 1.157 17 T HN 0.526 nan 8.240 nan 0.000 0.550 18 Y N -1.216 119.112 120.300 0.047 0.000 2.477 18 Y HA 0.787 5.337 4.550 -0.000 0.000 0.347 18 Y C 0.591 176.527 175.900 0.059 0.000 0.981 18 Y CA -0.658 57.472 58.100 0.051 0.000 1.033 18 Y CB 2.517 40.999 38.460 0.037 0.000 1.245 18 Y HN 1.289 nan 8.280 nan 0.000 0.455 19 G N 0.820 109.756 108.800 0.227 0.000 2.554 19 G HA2 0.211 4.171 3.960 -0.000 0.000 0.306 19 G HA3 0.211 4.171 3.960 -0.000 0.000 0.306 19 G C -0.108 174.881 174.900 0.147 0.000 1.320 19 G CA -0.743 44.462 45.100 0.175 0.000 0.800 19 G HN 0.546 nan 8.290 nan 0.000 0.481 20 K N -1.159 119.314 120.400 0.123 0.000 2.107 20 K HA -0.181 4.139 4.320 -0.000 0.000 0.211 20 K C 1.407 177.937 176.600 -0.117 0.000 1.049 20 K CA 2.151 58.423 56.287 -0.025 0.000 0.927 20 K CB -0.311 32.139 32.500 -0.084 0.000 0.714 20 K HN 0.460 nan 8.250 nan 0.000 0.452 21 Y N -0.281 120.039 120.300 0.033 0.000 2.490 21 Y HA 0.178 4.728 4.550 0.000 0.000 0.281 21 Y C 0.416 176.330 175.900 0.025 0.000 1.174 21 Y CA 0.146 58.260 58.100 0.024 0.000 1.295 21 Y CB 0.554 39.024 38.460 0.016 0.000 1.062 21 Y HN -0.008 nan 8.280 nan 0.000 0.522 22 R N 0.578 121.167 120.500 0.149 0.000 3.107 22 R HA 0.256 4.596 4.340 -0.000 0.000 0.251 22 R C -3.365 173.020 176.300 0.140 0.000 1.818 22 R CA -1.629 54.537 56.100 0.110 0.000 1.228 22 R CB 0.791 31.133 30.300 0.069 0.000 1.459 22 R HN -0.108 nan 8.270 nan 0.000 0.520 23 P HA 0.017 nan 4.420 nan 0.000 0.267 23 P C -0.233 177.189 177.300 0.203 0.000 1.200 23 P CA -0.071 63.096 63.100 0.112 0.000 0.772 23 P CB 0.574 32.311 31.700 0.061 0.000 0.855 24 R N 2.474 123.067 120.500 0.154 0.000 2.346 24 R HA -0.009 4.331 4.340 -0.000 0.000 0.208 24 R C 0.296 176.644 176.300 0.081 0.000 1.052 24 R CA 0.511 56.667 56.100 0.093 0.000 1.116 24 R CB -0.544 29.638 30.300 -0.197 0.000 1.003 24 R HN 0.424 nan 8.270 nan 0.000 0.482 25 K N 0.000 120.468 120.400 0.114 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.335 56.287 0.080 0.000 0.838 25 K CB 0.000 32.545 32.500 0.074 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543