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 3i8h_1_X 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 0.000 174.825 174.900 -0.125 0.000 0.946 2 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 3 K N 0.275 120.595 120.400 -0.135 0.000 2.318 3 K HA -0.177 4.143 4.320 0.000 0.000 0.204 3 K C 2.151 178.475 176.600 -0.460 0.000 1.044 3 K CA 1.809 57.972 56.287 -0.206 0.000 0.932 3 K CB 0.121 32.486 32.500 -0.225 0.000 0.734 3 K HN 0.540 nan 8.250 nan 0.000 0.473 4 G N 0.263 108.802 108.800 -0.435 0.000 2.986 4 G HA2 -0.098 3.862 3.960 0.000 0.000 0.213 4 G HA3 -0.098 3.862 3.960 0.000 0.000 0.213 4 G C -0.131 174.610 174.900 -0.266 0.000 1.156 4 G CA -0.280 44.539 45.100 -0.469 0.000 0.763 4 G HN 0.102 nan 8.290 nan 0.000 0.547 5 D N 0.652 120.935 120.400 -0.194 0.000 2.365 5 D HA 0.248 4.888 4.640 0.000 0.000 0.237 5 D C 0.684 176.896 176.300 -0.146 0.000 1.190 5 D CA -0.459 53.447 54.000 -0.157 0.000 0.867 5 D CB 0.839 41.554 40.800 -0.141 0.000 1.050 5 D HN -0.073 nan 8.370 nan 0.000 0.491 6 R N 2.482 122.899 120.500 -0.138 0.000 2.849 6 R HA 0.153 4.493 4.340 0.000 0.000 0.238 6 R C 0.711 176.864 176.300 -0.245 0.000 1.403 6 R CA 0.317 56.346 56.100 -0.119 0.000 1.303 6 R CB 0.140 30.402 30.300 -0.064 0.000 1.191 6 R HN 0.219 nan 8.270 nan 0.000 0.533 7 R N -0.930 119.348 120.500 -0.370 0.000 2.592 7 R HA 0.106 4.446 4.340 0.000 0.000 0.439 7 R C -0.483 175.443 176.300 -0.624 0.000 0.995 7 R CA 0.035 55.627 56.100 -0.847 0.000 1.141 7 R CB 1.116 30.994 30.300 -0.702 0.000 1.495 7 R HN 0.167 nan 8.270 nan 0.000 0.579 8 T N -3.551 110.857 114.554 -0.242 0.000 2.883 8 T HA 0.354 4.704 4.350 0.000 0.000 0.296 8 T C 0.565 175.281 174.700 0.028 0.000 1.117 8 T CA -1.001 61.069 62.100 -0.050 0.000 1.006 8 T CB 2.734 71.570 68.868 -0.052 0.000 1.191 8 T HN -0.127 nan 8.240 nan 0.000 0.508 9 R N 0.946 121.485 120.500 0.065 0.000 2.205 9 R HA 0.010 4.350 4.340 0.000 0.000 0.221 9 R C 2.265 178.585 176.300 0.033 0.000 1.101 9 R CA 1.790 57.926 56.100 0.060 0.000 0.869 9 R CB -0.878 29.453 30.300 0.053 0.000 0.815 9 R HN 0.728 nan 8.270 nan 0.000 0.434 10 R N -0.119 120.398 120.500 0.029 0.000 2.303 10 R HA -0.066 4.274 4.340 0.000 0.000 0.225 10 R C 2.060 178.394 176.300 0.057 0.000 1.114 10 R CA 0.998 57.120 56.100 0.037 0.000 1.007 10 R CB -0.550 29.774 30.300 0.039 0.000 0.861 10 R HN 0.590 nan 8.270 nan 0.000 0.471 11 G N 1.157 109.972 108.800 0.026 0.000 2.418 11 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 11 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 11 G C 1.493 176.439 174.900 0.078 0.000 1.158 11 G CA 0.555 45.666 45.100 0.018 0.000 0.771 11 G HN 0.166 nan 8.290 nan 0.000 0.545 12 K N 0.461 120.884 120.400 0.039 0.000 2.001 12 K HA 0.092 4.412 4.320 0.000 0.000 0.208 12 K C 2.453 179.055 176.600 0.003 0.000 1.048 12 K CA 0.764 57.061 56.287 0.016 0.000 0.932 12 K CB -0.524 31.956 32.500 -0.033 0.000 0.715 12 K HN 0.364 nan 8.250 nan 0.000 0.437 13 I N -0.701 119.856 120.570 -0.021 0.000 2.181 13 I HA -0.355 3.815 4.170 0.000 0.000 0.247 13 I C 2.089 178.215 176.117 0.015 0.000 1.081 13 I CA 1.806 63.082 61.300 -0.041 0.000 1.340 13 I CB -0.429 37.566 38.000 -0.008 0.000 1.036 13 I HN 0.370 nan 8.210 nan 0.000 0.417 14 W N 1.883 123.143 121.300 -0.066 0.000 2.329 14 W HA -0.205 4.455 4.660 0.000 0.000 0.324 14 W C 2.749 179.238 176.519 -0.049 0.000 1.222 14 W CA 1.292 58.608 57.345 -0.049 0.000 1.270 14 W CB -0.196 29.239 29.460 -0.042 0.000 1.167 14 W HN -0.142 nan 8.180 nan 0.000 0.467 15 R N 0.627 121.357 120.500 0.383 0.000 2.249 15 R HA -0.041 4.299 4.340 0.000 0.000 0.230 15 R C 1.411 177.692 176.300 -0.032 0.000 1.121 15 R CA 1.302 57.528 56.100 0.211 0.000 0.997 15 R CB -1.574 28.874 30.300 0.246 0.000 0.867 15 R HN 0.439 nan 8.270 nan 0.000 0.465 16 G N 1.470 110.224 108.800 -0.077 0.000 2.314 16 G HA2 -0.289 3.671 3.960 0.000 0.000 0.292 16 G HA3 -0.289 3.671 3.960 0.000 0.000 0.292 16 G C 0.131 174.969 174.900 -0.103 0.000 1.059 16 G CA 0.873 45.898 45.100 -0.125 0.000 0.982 16 G HN 0.522 nan 8.290 nan 0.000 0.505 17 T N -3.028 111.439 114.554 -0.146 0.000 2.696 17 T HA 0.768 5.118 4.350 0.000 0.000 0.291 17 T C -0.837 173.710 174.700 -0.255 0.000 1.095 17 T CA -1.113 60.944 62.100 -0.072 0.000 1.026 17 T CB 2.062 70.955 68.868 0.043 0.000 1.390 17 T HN 0.569 nan 8.240 nan 0.000 0.513 18 Y N -1.088 119.241 120.300 0.049 0.000 2.462 18 Y HA 0.781 5.331 4.550 -0.000 0.000 0.346 18 Y C 0.650 176.589 175.900 0.065 0.000 0.976 18 Y CA -0.409 57.723 58.100 0.054 0.000 1.044 18 Y CB 2.632 41.115 38.460 0.038 0.000 1.230 18 Y HN 1.270 nan 8.280 nan 0.000 0.455 19 G N 0.884 109.820 108.800 0.227 0.000 2.682 19 G HA2 0.218 4.178 3.960 0.000 0.000 0.303 19 G HA3 0.218 4.178 3.960 0.000 0.000 0.303 19 G C -0.214 174.781 174.900 0.159 0.000 1.341 19 G CA -0.932 44.280 45.100 0.187 0.000 0.784 19 G HN 0.536 nan 8.290 nan 0.000 0.497 20 K N -1.204 119.268 120.400 0.120 0.000 2.218 20 K HA -0.110 4.210 4.320 0.000 0.000 0.205 20 K C 1.300 177.803 176.600 -0.162 0.000 1.046 20 K CA 1.686 57.941 56.287 -0.053 0.000 0.933 20 K CB -0.236 32.164 32.500 -0.167 0.000 0.728 20 K HN 0.499 nan 8.250 nan 0.000 0.454 21 Y N -0.309 120.015 120.300 0.039 0.000 2.482 21 Y HA 0.166 4.716 4.550 -0.000 0.000 0.270 21 Y C 0.604 176.526 175.900 0.036 0.000 1.152 21 Y CA 0.138 58.256 58.100 0.031 0.000 1.292 21 Y CB 0.591 39.063 38.460 0.020 0.000 1.070 21 Y HN -0.092 nan 8.280 nan 0.000 0.528 22 R N 1.464 122.069 120.500 0.174 0.000 2.985 22 R HA 0.216 4.556 4.340 0.000 0.000 0.259 22 R C -3.382 173.056 176.300 0.230 0.000 1.815 22 R CA -1.646 54.543 56.100 0.147 0.000 1.278 22 R CB 1.116 31.455 30.300 0.064 0.000 1.403 22 R HN -0.109 nan 8.270 nan 0.000 0.534 23 P HA 0.129 nan 4.420 nan 0.000 0.274 23 P C -1.099 176.325 177.300 0.206 0.000 1.231 23 P CA -0.496 62.700 63.100 0.160 0.000 0.790 23 P CB 1.027 32.769 31.700 0.070 0.000 0.951 24 R N 2.070 122.576 120.500 0.008 0.000 2.522 24 R HA 0.378 4.718 4.340 0.000 0.000 0.290 24 R C -0.589 175.639 176.300 -0.120 0.000 1.216 24 R CA -0.391 55.565 56.100 -0.240 0.000 1.250 24 R CB -0.308 29.587 30.300 -0.676 0.000 1.143 24 R HN 0.289 nan 8.270 nan 0.000 0.553 25 K N 2.798 123.179 120.400 -0.031 0.000 2.575 25 K HA 0.210 4.530 4.320 0.000 0.000 0.255 25 K C -1.725 174.881 176.600 0.009 0.000 0.953 25 K CA -0.824 55.452 56.287 -0.020 0.000 0.840 25 K CB 0.866 33.358 32.500 -0.012 0.000 1.303 25 K HN 0.394 nan 8.250 nan 0.000 0.438 26 K N 0.000 120.402 120.400 0.003 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 56.295 56.287 0.014 0.000 0.000 26 K CB 0.000 32.508 32.500 0.014 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000