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 1ybk_1_C DATA FIRST_RESID 4 DATA SEQUENCE INETADDIVY RLTVIIDDRY ESLKNLITLR ADRLEMIIND NVSTILASI 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.119 176.117 0.003 0.000 1.063 4 I CA 0.000 61.301 61.300 0.003 0.000 1.566 4 I CB 0.000 38.001 38.000 0.002 0.000 1.214 5 N N 2.099 120.800 118.700 0.002 0.000 2.188 5 N HA -0.160 4.579 4.740 -0.001 0.000 0.184 5 N C 1.282 176.794 175.510 0.002 0.000 1.018 5 N CA 1.855 54.907 53.050 0.002 0.000 0.858 5 N CB 0.106 38.593 38.487 -0.000 0.000 0.989 5 N HN 0.514 nan 8.380 nan 0.000 0.426 6 E N -0.627 119.573 120.200 -0.000 0.000 2.150 6 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 6 E C 1.659 178.262 176.600 0.005 0.000 0.985 6 E CA 1.260 57.658 56.400 -0.002 0.000 0.814 6 E CB -0.019 29.677 29.700 -0.007 0.000 0.752 6 E HN 0.405 nan 8.360 nan 0.000 0.466 7 T N 0.917 115.476 114.554 0.008 0.000 2.777 7 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 7 T C 2.035 176.747 174.700 0.019 0.000 1.040 7 T CA 1.124 63.232 62.100 0.013 0.000 1.141 7 T CB -0.165 68.710 68.868 0.011 0.000 0.868 7 T HN 0.233 nan 8.240 nan 0.000 0.444 8 A N 2.026 124.856 122.820 0.016 0.000 1.902 8 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 8 A C 2.099 179.701 177.584 0.030 0.000 1.181 8 A CA 1.736 53.785 52.037 0.020 0.000 0.623 8 A CB -0.663 18.345 19.000 0.014 0.000 0.818 8 A HN 0.327 nan 8.150 nan 0.000 0.443 9 D N -0.303 120.113 120.400 0.027 0.000 2.117 9 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 9 D C 1.600 177.944 176.300 0.073 0.000 0.987 9 D CA 1.625 55.649 54.000 0.039 0.000 0.829 9 D CB -0.435 40.372 40.800 0.013 0.000 0.961 9 D HN 0.543 nan 8.370 nan 0.000 0.460 10 D N -0.016 120.420 120.400 0.060 0.000 2.117 10 D HA -0.084 4.556 4.640 -0.001 0.000 0.197 10 D C 2.134 178.503 176.300 0.114 0.000 0.987 10 D CA 0.672 54.728 54.000 0.093 0.000 0.829 10 D CB -0.090 40.743 40.800 0.056 0.000 0.961 10 D HN 0.147 nan 8.370 nan 0.000 0.460 11 I N -0.385 120.227 120.570 0.069 0.000 2.179 11 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 11 I C 2.375 178.521 176.117 0.049 0.000 1.088 11 I CA 0.566 61.896 61.300 0.050 0.000 1.357 11 I CB -0.196 37.822 38.000 0.030 0.000 1.051 11 I HN -0.006 nan 8.210 nan 0.000 0.409 12 V N 0.225 120.175 119.914 0.059 0.000 2.343 12 V HA -0.321 3.799 4.120 -0.001 0.000 0.247 12 V C 2.288 178.422 176.094 0.067 0.000 1.051 12 V CA 1.999 64.329 62.300 0.051 0.000 1.036 12 V CB -0.794 31.060 31.823 0.052 0.000 0.654 12 V HN 0.415 nan 8.190 nan 0.000 0.451 13 Y N 1.472 121.770 120.300 -0.003 0.000 2.114 13 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 13 Y C 2.714 178.614 175.900 0.000 0.000 1.143 13 Y CA 1.869 59.968 58.100 -0.002 0.000 1.135 13 Y CB -0.338 38.122 38.460 -0.001 0.000 0.980 13 Y HN 0.090 nan 8.280 nan 0.000 0.499 14 R N -0.070 120.397 120.500 -0.055 0.000 2.091 14 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 14 R C 2.312 178.522 176.300 -0.150 0.000 1.136 14 R CA 1.987 58.007 56.100 -0.134 0.000 0.959 14 R CB -0.574 29.736 30.300 0.016 0.000 0.856 14 R HN 0.389 nan 8.270 nan 0.000 0.437 15 L N -0.319 120.853 121.223 -0.086 0.000 2.217 15 L HA -0.089 4.251 4.340 -0.001 0.000 0.211 15 L C 2.131 178.945 176.870 -0.093 0.000 1.107 15 L CA 0.991 55.790 54.840 -0.069 0.000 0.783 15 L CB -0.345 41.695 42.059 -0.033 0.000 0.919 15 L HN 0.225 nan 8.230 nan 0.000 0.442 16 T N -0.578 113.900 114.554 -0.126 0.000 2.821 16 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 16 T C 2.024 176.628 174.700 -0.160 0.000 1.046 16 T CA 1.128 63.154 62.100 -0.124 0.000 1.139 16 T CB -0.088 68.715 68.868 -0.109 0.000 0.871 16 T HN 0.046 nan 8.240 nan 0.000 0.454 17 V N 1.389 121.139 119.914 -0.273 0.000 2.343 17 V HA -0.140 3.980 4.120 -0.001 0.000 0.247 17 V C 2.334 178.356 176.094 -0.120 0.000 1.051 17 V CA 1.491 63.646 62.300 -0.242 0.000 1.036 17 V CB -0.549 31.057 31.823 -0.362 0.000 0.654 17 V HN 0.497 nan 8.190 nan 0.000 0.451 18 I N -0.634 119.874 120.570 -0.103 0.000 2.286 18 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 18 I C 2.267 178.370 176.117 -0.024 0.000 1.104 18 I CA 1.598 62.867 61.300 -0.052 0.000 1.397 18 I CB -0.279 37.694 38.000 -0.044 0.000 1.072 18 I HN 0.222 nan 8.210 nan 0.000 0.417 19 I N 0.790 121.343 120.570 -0.028 0.000 2.226 19 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 19 I C 2.044 178.185 176.117 0.041 0.000 1.100 19 I CA 1.419 62.719 61.300 -0.000 0.000 1.374 19 I CB -0.439 37.547 38.000 -0.023 0.000 1.057 19 I HN 0.223 nan 8.210 nan 0.000 0.413 20 D N 0.500 120.910 120.400 0.017 0.000 2.117 20 D HA -0.227 4.413 4.640 -0.001 0.000 0.197 20 D C 1.853 178.223 176.300 0.116 0.000 0.987 20 D CA 1.243 55.288 54.000 0.075 0.000 0.829 20 D CB -0.424 40.387 40.800 0.019 0.000 0.961 20 D HN 0.388 nan 8.370 nan 0.000 0.460 21 D N 0.251 120.678 120.400 0.045 0.000 2.097 21 D HA -0.163 4.477 4.640 -0.001 0.000 0.195 21 D C 1.803 178.122 176.300 0.031 0.000 0.989 21 D CA 0.796 54.814 54.000 0.029 0.000 0.827 21 D CB 0.321 41.122 40.800 0.002 0.000 0.966 21 D HN -0.015 nan 8.370 nan 0.000 0.456 22 R N -0.095 120.429 120.500 0.040 0.000 2.092 22 R HA -0.150 4.190 4.340 -0.001 0.000 0.231 22 R C 2.310 178.636 176.300 0.044 0.000 1.119 22 R CA 0.647 56.766 56.100 0.031 0.000 0.970 22 R CB -1.529 28.789 30.300 0.031 0.000 0.864 22 R HN 0.458 nan 8.270 nan 0.000 0.440 23 Y N 2.582 122.871 120.300 -0.017 0.000 2.145 23 Y HA -0.179 4.370 4.550 -0.000 0.000 0.286 23 Y C 2.021 177.914 175.900 -0.012 0.000 1.145 23 Y CA 1.596 59.688 58.100 -0.014 0.000 1.148 23 Y CB -0.072 38.379 38.460 -0.015 0.000 0.981 23 Y HN -0.054 nan 8.280 nan 0.000 0.507 24 E N 0.013 120.107 120.200 -0.175 0.000 2.110 24 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 24 E C 2.397 178.871 176.600 -0.210 0.000 0.988 24 E CA 1.376 57.624 56.400 -0.253 0.000 0.804 24 E CB -0.434 29.241 29.700 -0.042 0.000 0.745 24 E HN 0.488 nan 8.360 nan 0.000 0.458 25 S N 0.911 116.537 115.700 -0.123 0.000 2.368 25 S HA -0.054 4.415 4.470 -0.001 0.000 0.224 25 S C 2.138 176.670 174.600 -0.114 0.000 1.029 25 S CA 0.647 58.792 58.200 -0.091 0.000 0.988 25 S CB -0.147 63.023 63.200 -0.050 0.000 0.838 25 S HN 0.183 nan 8.310 nan 0.000 0.462 26 L N 1.302 122.442 121.223 -0.138 0.000 2.056 26 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 26 L C 2.559 179.327 176.870 -0.171 0.000 1.078 26 L CA 1.205 55.970 54.840 -0.124 0.000 0.749 26 L CB -0.439 41.566 42.059 -0.090 0.000 0.901 26 L HN 0.286 nan 8.230 nan 0.000 0.433 27 K N 0.624 120.839 120.400 -0.308 0.000 2.032 27 K HA -0.255 4.065 4.320 -0.001 0.000 0.209 27 K C 1.922 178.421 176.600 -0.168 0.000 1.048 27 K CA 1.922 58.032 56.287 -0.295 0.000 0.927 27 K CB -0.202 31.998 32.500 -0.499 0.000 0.712 27 K HN 0.328 nan 8.250 nan 0.000 0.441 28 N N 0.391 119.000 118.700 -0.152 0.000 2.120 28 N HA -0.184 4.555 4.740 -0.001 0.000 0.188 28 N C 2.077 177.545 175.510 -0.069 0.000 1.024 28 N CA 0.959 53.954 53.050 -0.093 0.000 0.852 28 N CB -0.025 38.415 38.487 -0.078 0.000 1.003 28 N HN 0.169 nan 8.380 nan 0.000 0.424 29 L N 1.576 122.756 121.223 -0.071 0.000 2.017 29 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 29 L C 2.097 178.940 176.870 -0.045 0.000 1.073 29 L CA 1.406 56.215 54.840 -0.050 0.000 0.745 29 L CB -0.548 41.483 42.059 -0.047 0.000 0.894 29 L HN 0.204 nan 8.230 nan 0.000 0.432 30 I N -0.919 119.619 120.570 -0.053 0.000 2.163 30 I HA -0.321 3.849 4.170 -0.001 0.000 0.243 30 I C 2.243 178.340 176.117 -0.035 0.000 1.085 30 I CA 1.801 63.077 61.300 -0.040 0.000 1.347 30 I CB -0.759 37.214 38.000 -0.044 0.000 1.044 30 I HN 0.310 nan 8.210 nan 0.000 0.408 31 T N 1.274 115.803 114.554 -0.042 0.000 2.708 31 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 31 T C 1.957 176.641 174.700 -0.026 0.000 1.037 31 T CA 1.276 63.356 62.100 -0.033 0.000 1.146 31 T CB -0.332 68.513 68.868 -0.038 0.000 0.865 31 T HN 0.228 nan 8.240 nan 0.000 0.435 32 L N 0.280 121.486 121.223 -0.029 0.000 2.046 32 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 32 L C 3.021 179.880 176.870 -0.019 0.000 1.077 32 L CA 1.108 55.934 54.840 -0.022 0.000 0.747 32 L CB -0.430 41.615 42.059 -0.024 0.000 0.896 32 L HN 0.063 nan 8.230 nan 0.000 0.432 33 R N 0.094 120.582 120.500 -0.020 0.000 2.092 33 R HA -0.044 4.295 4.340 -0.001 0.000 0.231 33 R C 2.278 178.570 176.300 -0.013 0.000 1.119 33 R CA 1.378 57.468 56.100 -0.016 0.000 0.970 33 R CB -0.808 29.482 30.300 -0.016 0.000 0.864 33 R HN 0.347 nan 8.270 nan 0.000 0.440 34 A N 1.411 124.223 122.820 -0.014 0.000 1.898 34 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 34 A C 1.666 179.245 177.584 -0.010 0.000 1.181 34 A CA 1.656 53.686 52.037 -0.011 0.000 0.620 34 A CB -0.335 18.658 19.000 -0.011 0.000 0.819 34 A HN 0.143 nan 8.150 nan 0.000 0.442 35 D N -0.698 119.696 120.400 -0.011 0.000 2.123 35 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 35 D C 2.072 178.367 176.300 -0.008 0.000 0.992 35 D CA 1.407 55.401 54.000 -0.009 0.000 0.833 35 D CB -0.328 40.465 40.800 -0.010 0.000 0.954 35 D HN 0.534 nan 8.370 nan 0.000 0.455 36 R N 0.325 120.820 120.500 -0.009 0.000 2.081 36 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 36 R C 2.428 178.724 176.300 -0.007 0.000 1.131 36 R CA 0.779 56.874 56.100 -0.008 0.000 0.960 36 R CB -0.352 29.942 30.300 -0.009 0.000 0.856 36 R HN 0.169 nan 8.270 nan 0.000 0.436 37 L N 0.629 121.848 121.223 -0.007 0.000 2.046 37 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 37 L C 2.374 179.241 176.870 -0.005 0.000 1.077 37 L CA 1.591 56.427 54.840 -0.006 0.000 0.747 37 L CB -0.354 41.701 42.059 -0.006 0.000 0.896 37 L HN 0.332 nan 8.230 nan 0.000 0.432 38 E N -0.406 119.791 120.200 -0.005 0.000 2.077 38 E HA -0.301 4.048 4.350 -0.001 0.000 0.193 38 E C 2.167 178.765 176.600 -0.004 0.000 0.989 38 E CA 1.508 57.905 56.400 -0.004 0.000 0.800 38 E CB -0.160 29.537 29.700 -0.004 0.000 0.746 38 E HN 0.462 nan 8.360 nan 0.000 0.452 39 M N 0.746 120.344 119.600 -0.004 0.000 2.086 39 M HA -0.175 4.305 4.480 -0.001 0.000 0.261 39 M C 2.141 178.439 176.300 -0.004 0.000 1.067 39 M CA 1.550 56.847 55.300 -0.004 0.000 1.116 39 M CB -0.027 32.570 32.600 -0.004 0.000 1.348 39 M HN 0.070 nan 8.290 nan 0.000 0.407 40 I N 0.281 120.848 120.570 -0.004 0.000 2.226 40 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 40 I C 2.243 178.358 176.117 -0.003 0.000 1.100 40 I CA 1.267 62.565 61.300 -0.004 0.000 1.374 40 I CB -0.373 37.624 38.000 -0.004 0.000 1.057 40 I HN 0.352 nan 8.210 nan 0.000 0.413 41 I N 0.709 121.277 120.570 -0.003 0.000 2.179 41 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 41 I C 2.253 178.369 176.117 -0.002 0.000 1.088 41 I CA 1.338 62.637 61.300 -0.003 0.000 1.357 41 I CB -0.526 37.472 38.000 -0.003 0.000 1.051 41 I HN 0.301 nan 8.210 nan 0.000 0.409 42 N N 0.777 119.475 118.700 -0.002 0.000 2.120 42 N HA -0.174 4.565 4.740 -0.001 0.000 0.188 42 N C 1.438 176.947 175.510 -0.002 0.000 1.024 42 N CA 1.393 54.441 53.050 -0.002 0.000 0.852 42 N CB -0.424 38.062 38.487 -0.002 0.000 1.003 42 N HN 0.327 nan 8.380 nan 0.000 0.424 43 D N 0.890 121.289 120.400 -0.002 0.000 2.117 43 D HA -0.073 4.566 4.640 -0.001 0.000 0.197 43 D C 1.570 177.869 176.300 -0.002 0.000 0.987 43 D CA 0.714 54.712 54.000 -0.002 0.000 0.829 43 D CB -0.359 40.440 40.800 -0.002 0.000 0.961 43 D HN 0.234 nan 8.370 nan 0.000 0.460 44 N N 0.283 118.981 118.700 -0.002 0.000 2.188 44 N HA -0.094 4.645 4.740 -0.001 0.000 0.184 44 N C 1.985 177.494 175.510 -0.002 0.000 1.018 44 N CA 0.461 53.510 53.050 -0.002 0.000 0.858 44 N CB -0.022 38.464 38.487 -0.002 0.000 0.989 44 N HN 0.062 nan 8.380 nan 0.000 0.426 45 V N 1.026 120.939 119.914 -0.002 0.000 2.427 45 V HA -0.158 3.961 4.120 -0.001 0.000 0.248 45 V C 2.255 178.348 176.094 -0.001 0.000 1.051 45 V CA 1.341 63.640 62.300 -0.001 0.000 1.048 45 V CB -0.509 31.314 31.823 -0.001 0.000 0.666 45 V HN 0.250 nan 8.190 nan 0.000 0.456 46 S N -0.265 115.434 115.700 -0.001 0.000 2.370 46 S HA -0.215 4.255 4.470 -0.001 0.000 0.226 46 S C 2.091 176.691 174.600 -0.001 0.000 1.033 46 S CA 2.018 60.218 58.200 -0.001 0.000 1.011 46 S CB -0.416 62.783 63.200 -0.001 0.000 0.852 46 S HN 0.690 nan 8.310 nan 0.000 0.457 47 T N 2.520 117.073 114.554 -0.001 0.000 2.746 47 T HA 0.030 4.379 4.350 -0.001 0.000 0.267 47 T C 1.730 176.430 174.700 -0.001 0.000 1.039 47 T CA 1.042 63.141 62.100 -0.001 0.000 1.142 47 T CB -0.376 68.491 68.868 -0.001 0.000 0.866 47 T HN 0.317 nan 8.240 nan 0.000 0.444 48 I N 0.706 121.276 120.570 -0.001 0.000 2.179 48 I HA -0.133 4.036 4.170 -0.001 0.000 0.242 48 I C 2.253 178.369 176.117 -0.001 0.000 1.088 48 I CA 1.243 62.543 61.300 -0.001 0.000 1.357 48 I CB -0.404 37.596 38.000 -0.001 0.000 1.051 48 I HN 0.199 nan 8.210 nan 0.000 0.409 49 L N 0.523 121.745 121.223 -0.001 0.000 2.083 49 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 49 L C 2.634 179.503 176.870 -0.001 0.000 1.083 49 L CA 1.204 56.044 54.840 -0.001 0.000 0.752 49 L CB -0.637 41.421 42.059 -0.001 0.000 0.899 49 L HN 0.234 nan 8.230 nan 0.000 0.433 50 A N -1.406 121.414 122.820 -0.001 0.000 2.206 50 A HA -0.032 4.287 4.320 -0.001 0.000 0.211 50 A C 2.249 179.833 177.584 -0.001 0.000 1.158 50 A CA 1.103 53.140 52.037 -0.001 0.000 0.761 50 A CB -0.181 18.819 19.000 -0.001 0.000 0.801 50 A HN 0.338 nan 8.150 nan 0.000 0.473 51 S N -1.793 113.907 115.700 -0.001 0.000 2.517 51 S HA 0.490 4.959 4.470 -0.001 0.000 0.214 51 S C 0.521 175.121 174.600 -0.001 0.000 0.991 51 S CA 0.899 59.099 58.200 -0.001 0.000 0.906 51 S CB -0.259 62.941 63.200 -0.001 0.000 0.789 51 S HN 1.491 nan 8.310 nan 0.000 0.513 52 I N 0.000 120.570 120.570 -0.001 0.000 2.984 52 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 52 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 52 I CB 0.000 nan 38.000 nan 0.000 1.214 52 I HN 0.000 nan 8.210 nan 0.000 0.494