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 3knn_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 0.000 174.818 174.900 -0.136 0.000 0.946 2 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 3 K N -0.520 119.748 120.400 -0.220 0.000 2.589 3 K HA -0.005 4.315 4.320 -0.000 0.000 0.195 3 K C 1.687 178.014 176.600 -0.455 0.000 1.042 3 K CA 1.157 57.230 56.287 -0.356 0.000 0.940 3 K CB 0.041 32.146 32.500 -0.658 0.000 0.776 3 K HN 0.518 nan 8.250 nan 0.000 0.487 4 G N -0.072 108.544 108.800 -0.307 0.000 2.801 4 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.213 4 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.213 4 G C -0.142 174.692 174.900 -0.109 0.000 1.052 4 G CA -0.313 44.647 45.100 -0.232 0.000 0.868 4 G HN 0.091 nan 8.290 nan 0.000 0.589 5 D N 1.201 121.539 120.400 -0.105 0.000 2.498 5 D HA 0.164 4.804 4.640 -0.000 0.000 0.229 5 D C 1.677 177.929 176.300 -0.080 0.000 1.188 5 D CA -0.205 53.743 54.000 -0.087 0.000 1.028 5 D CB 0.267 41.021 40.800 -0.077 0.000 1.087 5 D HN 0.157 nan 8.370 nan 0.000 0.510 6 R N 1.147 121.604 120.500 -0.073 0.000 2.133 6 R HA -0.131 4.209 4.340 -0.000 0.000 0.247 6 R C 1.103 177.309 176.300 -0.156 0.000 1.151 6 R CA 1.006 57.070 56.100 -0.060 0.000 0.971 6 R CB 0.013 30.286 30.300 -0.045 0.000 0.866 6 R HN 0.274 nan 8.270 nan 0.000 0.447 7 R N 1.578 121.886 120.500 -0.321 0.000 4.806 7 R HA -0.023 4.317 4.340 -0.000 0.000 0.194 7 R C 0.003 176.136 176.300 -0.279 0.000 2.211 7 R CA 0.670 56.332 56.100 -0.729 0.000 1.801 7 R CB -0.639 29.190 30.300 -0.786 0.000 1.251 7 R HN 0.318 nan 8.270 nan 0.000 0.747 8 T N -4.808 109.732 114.554 -0.022 0.000 2.718 8 T HA 0.232 4.582 4.350 -0.000 0.000 0.306 8 T C 0.537 175.318 174.700 0.136 0.000 1.485 8 T CA -1.116 61.054 62.100 0.117 0.000 0.997 8 T CB 1.772 70.673 68.868 0.054 0.000 1.504 8 T HN 0.051 nan 8.240 nan 0.000 0.497 9 R N 0.771 121.345 120.500 0.122 0.000 2.126 9 R HA 0.140 4.480 4.340 -0.000 0.000 0.224 9 R C 2.372 178.738 176.300 0.110 0.000 1.128 9 R CA 1.967 58.135 56.100 0.112 0.000 0.895 9 R CB -0.951 29.399 30.300 0.084 0.000 0.817 9 R HN 0.726 nan 8.270 nan 0.000 0.435 10 R N -0.478 120.075 120.500 0.088 0.000 2.293 10 R HA -0.033 4.307 4.340 -0.000 0.000 0.219 10 R C 2.002 178.368 176.300 0.109 0.000 1.091 10 R CA 1.004 57.162 56.100 0.098 0.000 1.004 10 R CB -0.470 29.871 30.300 0.067 0.000 0.865 10 R HN 0.565 nan 8.270 nan 0.000 0.469 11 G N 0.194 109.041 108.800 0.079 0.000 2.509 11 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 11 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 11 G C 1.453 176.426 174.900 0.122 0.000 1.124 11 G CA 0.470 45.608 45.100 0.062 0.000 0.776 11 G HN 0.123 nan 8.290 nan 0.000 0.547 12 K N -0.271 120.213 120.400 0.141 0.000 2.399 12 K HA 0.365 4.685 4.320 -0.000 0.000 0.196 12 K C 2.073 178.762 176.600 0.148 0.000 1.103 12 K CA -0.073 56.304 56.287 0.149 0.000 0.986 12 K CB 0.010 32.610 32.500 0.167 0.000 0.952 12 K HN 0.264 nan 8.250 nan 0.000 0.541 13 I N -0.687 119.981 120.570 0.163 0.000 2.676 13 I HA -0.151 4.019 4.170 -0.000 0.000 0.259 13 I C 1.608 177.812 176.117 0.145 0.000 1.194 13 I CA 0.783 62.166 61.300 0.138 0.000 1.473 13 I CB -0.088 37.994 38.000 0.137 0.000 1.096 13 I HN 0.246 nan 8.210 nan 0.000 0.443 14 W N 1.796 123.100 121.300 0.005 0.000 2.539 14 W HA -0.058 4.602 4.660 -0.000 0.000 0.299 14 W C 2.678 179.187 176.519 -0.017 0.000 1.165 14 W CA 0.654 57.996 57.345 -0.006 0.000 1.400 14 W CB -0.014 29.443 29.460 -0.004 0.000 1.123 14 W HN -0.159 nan 8.180 nan 0.000 0.533 15 R N 0.933 121.582 120.500 0.249 0.000 2.200 15 R HA 0.004 4.344 4.340 -0.000 0.000 0.234 15 R C 1.613 177.860 176.300 -0.087 0.000 1.127 15 R CA 1.620 57.763 56.100 0.073 0.000 0.989 15 R CB -0.947 29.439 30.300 0.144 0.000 0.869 15 R HN 0.282 nan 8.270 nan 0.000 0.459 16 G N -0.551 108.204 108.800 -0.075 0.000 2.147 16 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 16 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 16 G C 0.123 174.906 174.900 -0.196 0.000 1.005 16 G CA 0.759 45.772 45.100 -0.145 0.000 0.713 16 G HN 0.651 nan 8.290 nan 0.000 0.515 17 T N -2.469 112.016 114.554 -0.115 0.000 2.938 17 T HA 0.743 5.093 4.350 -0.000 0.000 0.285 17 T C -0.291 174.405 174.700 -0.008 0.000 1.028 17 T CA -0.973 61.051 62.100 -0.125 0.000 1.005 17 T CB 2.213 71.072 68.868 -0.015 0.000 1.157 17 T HN 0.313 nan 8.240 nan 0.000 0.550 18 Y N -1.016 119.307 120.300 0.038 0.000 2.446 18 Y HA 0.635 5.185 4.550 -0.000 0.000 0.345 18 Y C 0.837 176.770 175.900 0.056 0.000 0.984 18 Y CA -0.981 57.146 58.100 0.045 0.000 1.058 18 Y CB 2.531 41.009 38.460 0.030 0.000 1.220 18 Y HN 1.170 nan 8.280 nan 0.000 0.455 19 G N 1.400 110.342 108.800 0.236 0.000 2.604 19 G HA2 0.077 4.037 3.960 -0.000 0.000 0.242 19 G HA3 0.077 4.037 3.960 -0.000 0.000 0.242 19 G C -0.395 174.580 174.900 0.124 0.000 1.208 19 G CA -0.656 44.548 45.100 0.172 0.000 0.912 19 G HN 0.516 nan 8.290 nan 0.000 0.502 20 K N -0.973 119.518 120.400 0.151 0.000 2.305 20 K HA 0.131 4.451 4.320 -0.000 0.000 0.199 20 K C 0.901 177.412 176.600 -0.148 0.000 1.047 20 K CA 0.871 57.158 56.287 -0.001 0.000 0.976 20 K CB -0.088 32.395 32.500 -0.027 0.000 0.765 20 K HN 0.408 nan 8.250 nan 0.000 0.474 21 Y N 0.091 120.412 120.300 0.034 0.000 2.485 21 Y HA 0.272 4.822 4.550 -0.000 0.000 0.260 21 Y C 0.058 175.982 175.900 0.039 0.000 1.173 21 Y CA -0.157 57.963 58.100 0.033 0.000 1.252 21 Y CB 0.798 39.281 38.460 0.038 0.000 1.123 21 Y HN -0.096 nan 8.280 nan 0.000 0.524 22 R N 0.464 121.048 120.500 0.139 0.000 3.066 22 R HA 0.203 4.543 4.340 -0.000 0.000 0.201 22 R C -3.440 172.870 176.300 0.016 0.000 1.606 22 R CA -1.270 54.886 56.100 0.093 0.000 1.062 22 R CB 0.578 30.988 30.300 0.184 0.000 1.545 22 R HN -0.078 nan 8.270 nan 0.000 0.543 23 P HA 0.120 nan 4.420 nan 0.000 0.270 23 P C 0.335 177.461 177.300 -0.290 0.000 1.223 23 P CA -0.422 62.612 63.100 -0.110 0.000 0.785 23 P CB 0.679 32.326 31.700 -0.088 0.000 0.923 24 R N 0.921 121.242 120.500 -0.298 0.000 2.105 24 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 24 R C 0.701 176.800 176.300 -0.335 0.000 1.135 24 R CA 1.540 57.359 56.100 -0.468 0.000 0.967 24 R CB -0.250 29.943 30.300 -0.179 0.000 0.861 24 R HN 0.504 nan 8.270 nan 0.000 0.442 25 K N -2.423 117.862 120.400 -0.191 0.000 2.772 25 K HA 0.421 4.741 4.320 -0.000 0.000 0.292 25 K C -1.728 174.821 176.600 -0.086 0.000 1.049 25 K CA 0.032 56.243 56.287 -0.127 0.000 0.846 25 K CB 1.256 33.700 32.500 -0.094 0.000 1.514 25 K HN -0.018 nan 8.250 nan 0.000 0.373 26 K N 0.000 120.361 120.400 -0.064 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