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 1vq5_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 K N 1.220 121.619 120.400 -0.002 0.000 2.394 2 K HA 0.315 4.635 4.320 -0.000 0.000 0.260 2 K C -0.045 176.554 176.600 -0.002 0.000 0.967 2 K CA -0.644 55.642 56.287 -0.002 0.000 0.855 2 K CB 2.113 34.612 32.500 -0.002 0.000 1.101 2 K HN 0.808 nan 8.250 nan 0.000 0.433 3 K N 0.111 120.509 120.400 -0.003 0.000 2.098 3 K HA 0.395 4.715 4.320 -0.000 0.000 0.261 3 K C 0.269 176.868 176.600 -0.001 0.000 0.987 3 K CA -0.557 55.729 56.287 -0.001 0.000 0.916 3 K CB 1.161 33.660 32.500 -0.002 0.000 1.039 3 K HN 0.475 nan 8.250 nan 0.000 0.455 4 S N 0.678 116.378 115.700 -0.000 0.000 2.686 4 S HA 0.112 4.582 4.470 -0.000 0.000 0.270 4 S C 1.031 175.631 174.600 -0.000 0.000 1.194 4 S CA -0.625 57.575 58.200 0.000 0.000 0.990 4 S CB 1.373 64.574 63.200 0.001 0.000 1.029 4 S HN 0.860 nan 8.310 nan 0.000 0.560 5 K N 0.053 120.454 120.400 0.000 0.000 2.057 5 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 5 K C 2.181 178.782 176.600 0.001 0.000 1.049 5 K CA 1.236 57.523 56.287 0.000 0.000 0.931 5 K CB -0.857 31.643 32.500 0.000 0.000 0.714 5 K HN 0.715 nan 8.250 nan 0.000 0.440 6 A N 0.412 123.233 122.820 0.002 0.000 1.873 6 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 6 A C 2.201 179.787 177.584 0.004 0.000 1.186 6 A CA 2.060 54.099 52.037 0.003 0.000 0.616 6 A CB -1.028 17.974 19.000 0.003 0.000 0.823 6 A HN 0.392 nan 8.150 nan 0.000 0.442 7 T N -0.418 114.138 114.554 0.003 0.000 2.684 7 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 7 T C 2.000 176.702 174.700 0.004 0.000 1.036 7 T CA 1.838 63.940 62.100 0.004 0.000 1.148 7 T CB -0.203 68.667 68.868 0.003 0.000 0.863 7 T HN 0.584 nan 8.240 nan 0.000 0.436 8 K N 0.765 121.166 120.400 0.002 0.000 2.103 8 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 8 K C 2.189 178.790 176.600 0.002 0.000 1.048 8 K CA 1.287 57.574 56.287 0.000 0.000 0.930 8 K CB 0.009 32.508 32.500 -0.002 0.000 0.716 8 K HN 0.258 nan 8.250 nan 0.000 0.444 9 K N -0.066 120.336 120.400 0.003 0.000 2.057 9 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 9 K C 2.257 178.861 176.600 0.006 0.000 1.050 9 K CA 1.242 57.532 56.287 0.004 0.000 0.935 9 K CB -0.052 32.451 32.500 0.005 0.000 0.715 9 K HN 0.106 nan 8.250 nan 0.000 0.439 10 R N 0.775 121.279 120.500 0.007 0.000 2.075 10 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 10 R C 2.345 178.651 176.300 0.011 0.000 1.126 10 R CA 1.037 57.142 56.100 0.009 0.000 0.963 10 R CB -0.298 30.007 30.300 0.009 0.000 0.858 10 R HN 0.151 nan 8.270 nan 0.000 0.435 11 L N -0.005 121.223 121.223 0.009 0.000 2.046 11 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 11 L C 2.678 179.554 176.870 0.010 0.000 1.077 11 L CA 1.168 56.014 54.840 0.010 0.000 0.747 11 L CB -0.627 41.435 42.059 0.005 0.000 0.896 11 L HN 0.258 nan 8.230 nan 0.000 0.432 12 A N 0.336 123.160 122.820 0.006 0.000 1.865 12 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 12 A C 2.391 179.982 177.584 0.011 0.000 1.191 12 A CA 2.248 54.288 52.037 0.006 0.000 0.623 12 A CB -0.547 18.455 19.000 0.005 0.000 0.826 12 A HN 0.345 nan 8.150 nan 0.000 0.444 13 K N -0.409 119.999 120.400 0.012 0.000 2.032 13 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 13 K C 1.947 178.558 176.600 0.017 0.000 1.048 13 K CA 1.625 57.921 56.287 0.014 0.000 0.927 13 K CB -0.361 32.147 32.500 0.013 0.000 0.712 13 K HN 0.469 nan 8.250 nan 0.000 0.441 14 L N 0.808 122.043 121.223 0.019 0.000 2.042 14 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 14 L C 2.302 179.190 176.870 0.029 0.000 1.076 14 L CA 1.728 56.583 54.840 0.025 0.000 0.749 14 L CB -0.512 41.563 42.059 0.027 0.000 0.893 14 L HN 0.378 nan 8.230 nan 0.000 0.432 15 D N -0.192 120.223 120.400 0.025 0.000 2.144 15 D HA -0.237 4.403 4.640 -0.000 0.000 0.199 15 D C 1.934 178.249 176.300 0.026 0.000 0.984 15 D CA 1.419 55.435 54.000 0.027 0.000 0.834 15 D CB -0.035 40.775 40.800 0.016 0.000 0.955 15 D HN 0.253 nan 8.370 nan 0.000 0.465 16 N N -0.675 118.038 118.700 0.021 0.000 2.171 16 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 16 N C 1.634 177.155 175.510 0.019 0.000 1.021 16 N CA 0.481 53.542 53.050 0.019 0.000 0.854 16 N CB 0.021 38.519 38.487 0.018 0.000 0.994 16 N HN 0.260 nan 8.380 nan 0.000 0.426 17 Q N 0.180 119.992 119.800 0.019 0.000 2.439 17 Q HA -0.074 4.266 4.340 -0.000 0.000 0.211 17 Q C 0.698 176.708 176.000 0.017 0.000 0.978 17 Q CA 0.662 56.475 55.803 0.016 0.000 0.897 17 Q CB -0.273 28.477 28.738 0.019 0.000 0.956 17 Q HN 0.436 nan 8.270 nan 0.000 0.483 18 N N 0.856 119.571 118.700 0.026 0.000 2.362 18 N HA -0.010 4.730 4.740 -0.000 0.000 0.211 18 N C -0.437 175.089 175.510 0.027 0.000 1.170 18 N CA -0.364 52.707 53.050 0.034 0.000 0.828 18 N CB 0.456 38.975 38.487 0.054 0.000 1.034 18 N HN 0.118 nan 8.380 nan 0.000 0.475 19 S N -0.664 115.044 115.700 0.013 0.000 2.713 19 S HA 0.381 4.851 4.470 -0.000 0.000 0.283 19 S C 0.049 174.640 174.600 -0.015 0.000 1.161 19 S CA -0.904 57.299 58.200 0.006 0.000 0.999 19 S CB 2.203 65.408 63.200 0.007 0.000 1.039 19 S HN 0.227 nan 8.310 nan 0.000 0.548 20 R N -0.026 120.460 120.500 -0.023 0.000 2.528 20 R HA 0.510 4.850 4.340 -0.000 0.000 0.271 20 R C -0.969 175.281 176.300 -0.084 0.000 1.056 20 R CA -0.648 55.422 56.100 -0.050 0.000 1.117 20 R CB 0.579 30.853 30.300 -0.042 0.000 1.085 20 R HN 0.602 nan 8.270 nan 0.000 0.530 21 V N 5.939 125.782 119.914 -0.119 0.000 2.450 21 V HA 0.105 4.225 4.120 -0.000 0.000 0.281 21 V C -1.645 174.321 176.094 -0.213 0.000 1.019 21 V CA -1.027 61.164 62.300 -0.180 0.000 1.062 21 V CB 0.300 32.009 31.823 -0.191 0.000 0.979 21 V HN 0.855 nan 8.190 nan 0.000 0.477 22 P HA -0.003 nan 4.420 nan 0.000 0.266 22 P C 0.768 177.864 177.300 -0.339 0.000 1.193 22 P CA 0.276 63.192 63.100 -0.307 0.000 0.770 22 P CB 0.790 32.235 31.700 -0.425 0.000 0.836 23 A N 4.549 127.296 122.820 -0.122 0.000 1.892 23 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 23 A C 2.084 179.658 177.584 -0.017 0.000 1.188 23 A CA 2.007 54.021 52.037 -0.038 0.000 0.631 23 A CB -1.765 17.270 19.000 0.058 0.000 0.822 23 A HN 0.848 nan 8.150 nan 0.000 0.447 24 W N 0.070 121.368 121.300 -0.004 0.000 2.350 24 W HA -0.101 4.559 4.660 -0.000 0.000 0.289 24 W C 1.401 177.918 176.519 -0.003 0.000 1.215 24 W CA 1.342 58.685 57.345 -0.003 0.000 1.236 24 W CB -1.458 28.001 29.460 -0.002 0.000 1.130 24 W HN 0.140 nan 8.180 nan 0.000 0.541 25 V N 2.244 121.802 119.914 -0.592 0.000 2.490 25 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 25 V C 2.784 178.766 176.094 -0.187 0.000 1.061 25 V CA 2.140 64.138 62.300 -0.504 0.000 1.064 25 V CB -0.797 30.591 31.823 -0.725 0.000 0.670 25 V HN 0.072 nan 8.190 nan 0.000 0.461 26 M N -0.691 118.819 119.600 -0.150 0.000 2.159 26 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 26 M C 2.158 178.447 176.300 -0.017 0.000 1.063 26 M CA 1.837 57.092 55.300 -0.075 0.000 1.110 26 M CB -1.037 31.526 32.600 -0.062 0.000 1.374 26 M HN 0.311 nan 8.290 nan 0.000 0.411 27 L N -0.486 120.752 121.223 0.025 0.000 2.044 27 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 27 L C 2.533 179.443 176.870 0.066 0.000 1.075 27 L CA 1.049 55.922 54.840 0.055 0.000 0.747 27 L CB -0.768 41.345 42.059 0.090 0.000 0.903 27 L HN 0.282 nan 8.230 nan 0.000 0.435 28 K N 0.230 120.694 120.400 0.107 0.000 2.281 28 K HA -0.169 4.151 4.320 -0.000 0.000 0.203 28 K C 1.561 178.198 176.600 0.062 0.000 1.046 28 K CA 1.750 58.108 56.287 0.118 0.000 0.938 28 K CB 0.039 32.672 32.500 0.222 0.000 0.737 28 K HN 0.436 nan 8.250 nan 0.000 0.458 29 T N -2.592 111.978 114.554 0.025 0.000 3.085 29 T HA 0.094 4.444 4.350 -0.000 0.000 0.264 29 T C -0.202 174.501 174.700 0.005 0.000 1.019 29 T CA -0.155 61.950 62.100 0.008 0.000 0.910 29 T CB 0.132 68.990 68.868 -0.018 0.000 1.059 29 T HN 0.167 nan 8.240 nan 0.000 0.542 30 D N 2.181 122.587 120.400 0.011 0.000 2.737 30 D HA -0.186 4.454 4.640 -0.000 0.000 0.233 30 D C 0.321 176.621 176.300 -0.001 0.000 1.155 30 D CA 1.224 55.229 54.000 0.008 0.000 0.667 30 D CB -0.951 39.855 40.800 0.011 0.000 1.060 30 D HN 0.748 nan 8.370 nan 0.000 0.427 36 N N 2.331 120.847 118.700 -0.306 0.000 2.678 36 N HA 0.114 4.854 4.740 -0.000 0.000 0.231 36 N C -0.297 175.112 175.510 -0.169 0.000 1.038 36 N CA -0.083 52.832 53.050 -0.224 0.000 0.932 36 N CB 0.479 38.900 38.487 -0.110 0.000 1.176 36 N HN 0.633 nan 8.380 nan 0.000 0.511 37 H N 1.521 120.581 119.070 -0.016 0.000 2.574 37 H HA 0.080 4.636 4.556 0.000 0.000 0.277 37 H C 0.300 175.624 175.328 -0.006 0.000 1.058 37 H CA 0.655 56.697 56.048 -0.011 0.000 1.171 37 H CB 0.528 30.282 29.762 -0.012 0.000 1.304 37 H HN 0.327 nan 8.280 nan 0.000 0.620 38 K N 0.705 121.147 120.400 0.070 0.000 2.706 38 K HA 0.165 4.485 4.320 -0.000 0.000 0.203 38 K C -0.277 176.346 176.600 0.038 0.000 1.102 38 K CA -0.238 56.080 56.287 0.051 0.000 1.058 38 K CB 0.883 33.407 32.500 0.040 0.000 0.779 38 K HN 0.154 nan 8.250 nan 0.000 0.483 39 R N 2.144 122.665 120.500 0.034 0.000 2.387 39 R HA 0.093 4.433 4.340 -0.000 0.000 0.321 39 R C -0.009 176.324 176.300 0.055 0.000 1.174 39 R CA 0.064 56.187 56.100 0.037 0.000 1.002 39 R CB 0.180 30.492 30.300 0.021 0.000 1.028 39 R HN 0.024 nan 8.270 nan 0.000 0.482 40 R N 2.587 123.128 120.500 0.069 0.000 2.229 40 R HA 0.082 4.422 4.340 -0.000 0.000 0.332 40 R C -0.876 175.501 176.300 0.129 0.000 0.989 40 R CA -0.724 55.424 56.100 0.080 0.000 0.842 40 R CB 0.523 30.860 30.300 0.061 0.000 1.119 40 R HN 0.460 nan 8.270 nan 0.000 0.456 41 H N 5.412 124.478 119.070 -0.007 0.000 2.580 41 H HA 0.033 4.589 4.556 -0.000 0.000 0.322 41 H C 0.948 176.242 175.328 -0.057 0.000 1.082 41 H CA -0.498 55.525 56.048 -0.043 0.000 1.383 41 H CB 0.609 30.278 29.762 -0.155 0.000 1.450 41 H HN 0.741 nan 8.280 nan 0.000 0.505 42 W N 4.753 125.803 121.300 -0.417 0.000 2.331 42 W HA -0.179 4.481 4.660 0.000 0.000 0.291 42 W C 1.050 177.404 176.519 -0.275 0.000 1.214 42 W CA 1.009 58.173 57.345 -0.302 0.000 1.228 42 W CB -0.353 28.943 29.460 -0.274 0.000 1.135 42 W HN 0.573 nan 8.180 nan 0.000 0.537 43 R N 0.168 119.872 120.500 -1.326 0.000 2.087 43 R HA 0.054 4.394 4.340 -0.000 0.000 0.213 43 R C 2.617 178.698 176.300 -0.366 0.000 1.137 43 R CA 0.264 55.792 56.100 -0.953 0.000 1.022 43 R CB -0.195 29.230 30.300 -1.458 0.000 0.920 43 R HN -0.241 nan 8.270 nan 0.000 0.451 44 R N 0.723 121.115 120.500 -0.180 0.000 2.235 44 R HA 0.115 4.455 4.340 -0.000 0.000 0.213 44 R C 0.149 176.424 176.300 -0.041 0.000 1.059 44 R CA 0.487 56.553 56.100 -0.057 0.000 0.997 44 R CB -0.390 29.910 30.300 -0.001 0.000 0.884 44 R HN 0.277 nan 8.270 nan 0.000 0.462 45 N N 0.336 119.010 118.700 -0.043 0.000 2.592 45 N HA 0.130 4.870 4.740 -0.000 0.000 0.292 45 N C -1.114 174.390 175.510 -0.010 0.000 1.260 45 N CA -0.369 52.675 53.050 -0.010 0.000 0.910 45 N CB 1.555 40.054 38.487 0.021 0.000 1.257 45 N HN -0.088 nan 8.380 nan 0.000 0.569 46 D N 0.046 120.450 120.400 0.007 0.000 2.964 46 D HA 0.206 4.846 4.640 -0.000 0.000 0.234 46 D C -0.860 175.452 176.300 0.020 0.000 1.223 46 D CA -0.232 53.776 54.000 0.013 0.000 0.889 46 D CB 1.857 42.661 40.800 0.007 0.000 1.609 46 D HN 0.520 nan 8.370 nan 0.000 0.523 47 T N 0.745 115.314 114.554 0.025 0.000 2.927 47 T HA 0.440 4.790 4.350 -0.000 0.000 0.281 47 T C 0.350 175.061 174.700 0.019 0.000 0.998 47 T CA -0.660 61.454 62.100 0.024 0.000 1.019 47 T CB 1.512 70.397 68.868 0.029 0.000 1.061 47 T HN 0.135 nan 8.240 nan 0.000 0.518 48 D N 0.697 121.107 120.400 0.016 0.000 2.372 48 D HA 0.330 4.970 4.640 -0.000 0.000 0.243 48 D C 0.588 176.896 176.300 0.013 0.000 1.297 48 D CA 0.354 54.361 54.000 0.013 0.000 0.958 48 D CB -0.022 40.785 40.800 0.012 0.000 1.114 48 D HN 0.874 nan 8.370 nan 0.000 0.496 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440