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 2knu_1_A DATA FIRST_RESID 1 DATA SEQUENCE TGHRMAWDMM MNWSPTAALV VAQLLRIPQ 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 1 T HA 0.000 4.377 4.350 0.046 0.000 0.228 1 T C 0.000 174.754 174.700 0.090 0.000 1.109 1 T CA 0.000 62.133 62.100 0.054 0.000 1.349 1 T CB 0.000 68.882 68.868 0.024 0.000 0.612 2 G N 1.923 110.760 108.800 0.062 0.000 5.431 2 G HA2 -0.370 3.606 3.960 0.027 0.000 0.322 2 G HA3 -0.370 nan 3.960 nan 0.000 0.322 2 G C -0.732 174.247 174.900 0.133 0.000 1.370 2 G CA 0.143 45.276 45.100 0.055 0.000 0.963 2 G HN 0.190 8.502 8.290 0.038 0.000 0.797 3 H N 0.274 119.334 119.070 -0.015 0.000 1.452 3 H HA -0.453 4.122 4.556 0.031 0.000 0.090 3 H C -0.055 175.238 175.328 -0.059 0.000 2.537 3 H CA 1.384 57.440 56.048 0.012 0.000 1.901 3 H CB -0.044 29.754 29.762 0.061 0.000 2.257 3 H HN -0.111 8.237 8.280 0.166 0.032 0.961 4 R N 0.161 120.741 120.500 0.133 0.000 2.965 4 R HA -0.376 4.097 4.340 0.221 0.000 0.245 4 R C -1.256 174.881 176.300 -0.271 0.000 0.861 4 R CA 1.012 57.144 56.100 0.052 0.000 0.614 4 R CB -1.690 28.653 30.300 0.072 0.000 1.229 4 R HN 0.374 8.834 8.270 0.317 0.000 0.503 5 M N -8.305 110.767 119.600 -0.880 0.000 3.046 5 M HA -0.316 1.725 4.480 -4.064 0.000 0.221 5 M C -0.262 175.289 176.300 -1.249 0.000 0.559 5 M CA 0.778 55.013 55.300 -1.775 0.000 0.844 5 M CB -1.056 30.951 32.600 -0.987 0.000 3.005 5 M HN -0.198 7.646 8.290 -0.744 0.000 0.304 6 A N -0.128 122.249 122.820 -0.738 0.000 1.915 6 A HA -0.438 3.780 4.320 -0.258 -0.053 0.220 6 A C 0.717 178.127 177.584 -0.290 0.000 1.198 6 A CA 3.979 55.789 52.037 -0.379 0.000 0.647 6 A CB -0.608 18.255 19.000 -0.228 0.000 0.825 6 A HN 0.374 7.974 8.150 -0.562 0.213 0.456 7 W N -6.627 114.645 121.300 -0.047 0.000 2.321 7 W HA -0.278 4.365 4.660 -0.028 0.000 0.285 7 W C -0.507 176.019 176.519 0.013 0.000 1.213 7 W CA 0.283 57.609 57.345 -0.031 0.000 1.205 7 W CB -0.639 28.785 29.460 -0.061 0.000 1.134 7 W HN -0.425 7.351 8.180 -0.662 0.006 0.549 8 D N -0.629 119.748 120.400 -0.038 0.000 2.879 8 D HA 0.204 4.932 4.640 0.146 0.000 0.351 8 D C -2.066 174.184 176.300 -0.084 0.000 1.239 8 D CA -0.034 53.991 54.000 0.042 0.000 0.771 8 D CB 0.413 41.326 40.800 0.189 0.000 1.176 8 D HN -0.412 7.405 8.370 -0.653 0.162 0.496 9 M N -0.416 119.151 119.600 -0.054 0.000 1.550 9 M HA 0.084 4.583 4.480 0.031 0.000 0.181 9 M C -0.821 175.476 176.300 -0.004 0.000 1.127 9 M CA 1.793 57.069 55.300 -0.040 0.000 0.795 9 M CB 1.347 33.854 32.600 -0.156 0.000 1.653 9 M HN 0.308 8.513 8.290 -0.022 0.072 0.622 10 M N -2.398 117.177 119.600 -0.041 0.000 2.435 10 M HA -0.119 4.338 4.480 -0.039 0.000 0.265 10 M C 0.972 177.274 176.300 0.005 0.000 1.104 10 M CA 1.202 56.483 55.300 -0.031 0.000 1.140 10 M CB 1.719 34.291 32.600 -0.047 0.000 1.372 10 M HN -0.249 7.850 8.290 -0.094 0.135 0.456 11 M N -0.240 119.408 119.600 0.079 0.000 2.408 11 M HA -0.220 4.312 4.480 0.087 0.000 0.363 11 M C -0.511 175.811 176.300 0.035 0.000 1.636 11 M CA 0.963 56.349 55.300 0.143 0.000 1.029 11 M CB -0.275 32.508 32.600 0.305 0.000 2.068 11 M HN -0.706 7.636 8.290 0.087 0.000 0.466 12 N N 5.592 124.244 118.700 -0.080 0.000 2.663 12 N HA -0.048 4.378 4.740 -0.524 0.000 0.250 12 N C -0.248 175.150 175.510 -0.187 0.000 1.129 12 N CA -0.389 52.498 53.050 -0.272 0.000 0.995 12 N CB -0.361 38.019 38.487 -0.180 0.000 1.324 12 N HN 0.264 8.630 8.380 -0.023 0.000 0.512 13 W N 3.297 124.599 121.300 0.004 0.000 2.121 13 W HA 0.099 4.764 4.660 0.009 0.000 0.298 13 W C 0.122 176.644 176.519 0.005 0.000 0.996 13 W CA 0.166 57.516 57.345 0.008 0.000 1.142 13 W CB -0.716 28.751 29.460 0.012 0.000 1.200 13 W HN -0.502 6.918 8.180 -1.267 0.000 0.470 14 S N -0.455 115.255 115.700 0.017 0.000 2.359 14 S HA 0.334 4.700 4.470 -0.175 0.000 0.148 14 S C -1.679 172.710 174.600 -0.352 0.000 1.610 14 S CA -2.854 55.291 58.200 -0.091 0.000 1.274 14 S CB -0.034 63.239 63.200 0.122 0.000 1.380 14 S HN -0.287 8.202 8.310 0.298 0.000 0.380 15 P HA 0.136 4.010 4.420 -0.909 0.000 0.262 15 P C 0.463 177.584 177.300 -0.297 0.000 1.647 15 P CA -0.165 62.410 63.100 -0.875 0.000 0.865 15 P CB -1.582 29.534 31.700 -0.973 0.000 1.834 16 T N 1.044 115.518 114.554 -0.134 0.000 2.592 16 T HA -0.486 3.819 4.350 -0.075 0.000 0.267 16 T C 1.097 175.773 174.700 -0.040 0.000 1.060 16 T CA 3.824 65.890 62.100 -0.056 0.000 1.167 16 T CB -0.879 67.993 68.868 0.006 0.000 0.863 16 T HN 0.401 8.490 8.240 -0.086 0.099 0.431 17 A N -0.422 122.396 122.820 -0.004 0.000 1.975 17 A HA 0.043 4.358 4.320 -0.008 0.000 0.215 17 A C 1.451 179.027 177.584 -0.013 0.000 1.170 17 A CA 1.600 53.638 52.037 0.001 0.000 0.656 17 A CB -0.381 18.636 19.000 0.027 0.000 0.821 17 A HN 0.296 8.463 8.150 0.029 0.000 0.449 18 A N -0.175 122.633 122.820 -0.020 0.000 1.940 18 A HA -0.238 4.092 4.320 0.016 0.000 0.219 18 A C 1.957 179.508 177.584 -0.056 0.000 1.176 18 A CA 2.700 54.726 52.037 -0.019 0.000 0.631 18 A CB -0.793 18.209 19.000 0.002 0.000 0.814 18 A HN 0.047 8.107 8.150 -0.021 0.077 0.446 19 L N -5.888 115.277 121.223 -0.096 0.000 2.265 19 L HA -0.196 4.093 4.340 -0.084 0.000 0.215 19 L C 0.803 177.641 176.870 -0.052 0.000 1.117 19 L CA 3.064 57.853 54.840 -0.085 0.000 0.782 19 L CB -0.589 41.405 42.059 -0.109 0.000 0.914 19 L HN -0.166 7.980 8.230 -0.127 0.008 0.441 20 V N -2.178 117.712 119.914 -0.040 0.000 2.331 20 V HA -0.221 3.884 4.120 -0.025 0.000 0.242 20 V C 1.982 178.066 176.094 -0.016 0.000 1.034 20 V CA 2.671 64.957 62.300 -0.024 0.000 1.027 20 V CB -0.210 31.603 31.823 -0.017 0.000 0.667 20 V HN -0.246 7.732 8.190 -0.043 0.186 0.457 21 V N 1.502 121.410 119.914 -0.010 0.000 2.324 21 V HA -0.527 3.594 4.120 0.000 0.000 0.250 21 V C 2.102 178.192 176.094 -0.007 0.000 1.060 21 V CA 4.343 66.641 62.300 -0.002 0.000 1.042 21 V CB -1.597 30.232 31.823 0.009 0.000 0.650 21 V HN 0.552 8.626 8.190 -0.009 0.110 0.450 22 A N -2.278 120.533 122.820 -0.015 0.000 1.986 22 A HA -0.316 3.994 4.320 -0.015 0.000 0.220 22 A C 1.302 178.875 177.584 -0.018 0.000 1.171 22 A CA 3.108 55.133 52.037 -0.020 0.000 0.640 22 A CB -0.606 18.375 19.000 -0.033 0.000 0.811 22 A HN 0.359 8.383 8.150 -0.020 0.114 0.451 23 Q N -3.897 115.893 119.800 -0.018 0.000 2.349 23 Q HA -0.097 4.234 4.340 -0.015 0.000 0.209 23 Q C 1.707 177.701 176.000 -0.011 0.000 0.920 23 Q CA 1.323 57.117 55.803 -0.015 0.000 0.901 23 Q CB 0.420 29.147 28.738 -0.018 0.000 1.021 23 Q HN -0.317 7.759 8.270 -0.019 0.183 0.519 24 L N -0.849 120.369 121.223 -0.008 0.000 1.993 24 L HA -0.173 4.164 4.340 -0.005 0.000 0.206 24 L C 1.148 178.016 176.870 -0.003 0.000 1.074 24 L CA 2.621 57.458 54.840 -0.005 0.000 0.746 24 L CB 1.070 43.128 42.059 -0.003 0.000 0.896 24 L HN 0.186 8.227 8.230 -0.010 0.183 0.435 25 L N -4.013 117.209 121.223 -0.002 0.000 2.439 25 L HA 0.246 4.585 4.340 -0.001 0.000 0.264 25 L C -1.356 175.514 176.870 0.000 0.000 1.531 25 L CA 0.274 55.114 54.840 -0.000 0.000 0.727 25 L CB 0.466 42.526 42.059 0.002 0.000 0.952 25 L HN -0.097 8.019 8.230 -0.003 0.111 0.521 26 R N -0.417 120.082 120.500 -0.002 0.000 2.423 26 R HA 0.006 4.346 4.340 0.000 0.000 0.248 26 R C -0.915 175.384 176.300 -0.002 0.000 1.019 26 R CA 0.735 56.833 56.100 -0.003 0.000 1.119 26 R CB -0.366 29.930 30.300 -0.007 0.000 1.176 26 R HN 0.248 8.515 8.270 -0.004 0.000 0.526 27 I N -2.365 118.204 120.570 -0.001 0.000 3.095 27 I HA 0.392 4.562 4.170 -0.001 0.000 0.310 27 I C -1.861 174.256 176.117 0.001 0.000 1.196 27 I CA -4.471 56.828 61.300 -0.001 0.000 0.985 27 I CB 2.108 40.106 38.000 -0.002 0.000 1.250 27 I HN -0.470 7.630 8.210 -0.000 0.110 0.446 28 P HA 0.186 4.608 4.420 0.003 0.000 0.218 28 P C -1.397 175.904 177.300 0.002 0.000 1.793 28 P CA -0.247 62.855 63.100 0.002 0.000 0.941 28 P CB -1.915 29.786 31.700 0.002 0.000 1.919 29 Q N 0.000 119.801 119.800 0.001 0.000 0.000 29 Q HA 0.000 4.341 4.340 0.001 0.000 0.000 29 Q CA 0.000 55.804 55.803 0.001 0.000 0.000 29 Q CB 0.000 28.738 28.738 0.000 0.000 0.000 29 Q HN 0.000 8.181 8.270 0.001 0.090 0.000