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_D DATA FIRST_RESID 1 DATA SEQUENCE GSIINETADD IVYRLTVIID DRYESLKNLI TLRADRLEMI INDNVSTILA DATA SEQUENCE SI 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 45.098 45.100 -0.003 0.000 0.502 2 S N -0.595 115.103 115.700 -0.004 0.000 2.671 2 S HA 0.165 4.635 4.470 0.000 0.000 0.220 2 S C 1.980 176.577 174.600 -0.005 0.000 0.951 2 S CA 0.468 58.666 58.200 -0.004 0.000 0.932 2 S CB -0.003 63.193 63.200 -0.006 0.000 0.777 2 S HN 0.617 nan 8.310 nan 0.000 0.508 3 I N 1.191 121.758 120.570 -0.004 0.000 2.335 3 I HA -0.148 4.022 4.170 0.000 0.000 0.251 3 I C 1.871 177.987 176.117 -0.002 0.000 1.129 3 I CA 1.340 62.638 61.300 -0.004 0.000 1.402 3 I CB -0.064 37.934 38.000 -0.004 0.000 1.069 3 I HN 0.352 nan 8.210 nan 0.000 0.424 4 I N 0.464 121.033 120.570 -0.001 0.000 2.252 4 I HA -0.293 3.877 4.170 0.000 0.000 0.245 4 I C 2.029 178.147 176.117 0.002 0.000 1.102 4 I CA 1.624 62.925 61.300 0.001 0.000 1.385 4 I CB -0.635 37.366 38.000 0.001 0.000 1.064 4 I HN 0.311 nan 8.210 nan 0.000 0.414 5 N N 0.579 119.280 118.700 0.000 0.000 2.084 5 N HA -0.190 4.550 4.740 0.000 0.000 0.190 5 N C 1.704 177.215 175.510 0.000 0.000 1.030 5 N CA 1.113 54.164 53.050 0.001 0.000 0.849 5 N CB -0.037 38.450 38.487 -0.001 0.000 1.012 5 N HN 0.386 nan 8.380 nan 0.000 0.423 6 E N 0.084 120.282 120.200 -0.004 0.000 2.110 6 E HA -0.120 4.230 4.350 0.000 0.000 0.193 6 E C 1.749 178.346 176.600 -0.004 0.000 0.988 6 E CA 1.140 57.534 56.400 -0.009 0.000 0.804 6 E CB -0.032 29.660 29.700 -0.014 0.000 0.745 6 E HN 0.337 nan 8.360 nan 0.000 0.458 7 T N 0.815 115.370 114.554 0.000 0.000 2.821 7 T HA -0.093 4.257 4.350 0.000 0.000 0.267 7 T C 2.000 176.709 174.700 0.014 0.000 1.046 7 T CA 1.044 63.148 62.100 0.006 0.000 1.139 7 T CB -0.149 68.723 68.868 0.006 0.000 0.871 7 T HN 0.235 nan 8.240 nan 0.000 0.454 8 A N 2.024 124.852 122.820 0.013 0.000 1.902 8 A HA -0.154 4.166 4.320 0.000 0.000 0.217 8 A C 2.097 179.698 177.584 0.028 0.000 1.181 8 A CA 1.744 53.791 52.037 0.018 0.000 0.623 8 A CB -0.668 18.340 19.000 0.013 0.000 0.818 8 A HN 0.316 nan 8.150 nan 0.000 0.443 9 D N -0.465 119.950 120.400 0.025 0.000 2.178 9 D HA -0.109 4.531 4.640 0.000 0.000 0.201 9 D C 1.535 177.874 176.300 0.066 0.000 0.980 9 D CA 1.496 55.520 54.000 0.039 0.000 0.842 9 D CB -0.346 40.464 40.800 0.017 0.000 0.948 9 D HN 0.525 nan 8.370 nan 0.000 0.472 10 D N -0.249 120.177 120.400 0.044 0.000 2.144 10 D HA -0.035 4.605 4.640 0.000 0.000 0.200 10 D C 2.107 178.470 176.300 0.106 0.000 0.978 10 D CA 0.493 54.532 54.000 0.065 0.000 0.833 10 D CB 0.009 40.824 40.800 0.024 0.000 0.961 10 D HN 0.134 nan 8.370 nan 0.000 0.470 11 I N -0.384 120.226 120.570 0.068 0.000 2.179 11 I HA -0.229 3.941 4.170 0.000 0.000 0.242 11 I C 2.279 178.434 176.117 0.063 0.000 1.088 11 I CA 0.555 61.889 61.300 0.057 0.000 1.357 11 I CB -0.119 37.902 38.000 0.035 0.000 1.051 11 I HN -0.021 nan 8.210 nan 0.000 0.409 12 V N 0.073 120.027 119.914 0.067 0.000 2.343 12 V HA -0.321 3.799 4.120 0.000 0.000 0.247 12 V C 2.256 178.393 176.094 0.072 0.000 1.051 12 V CA 1.913 64.246 62.300 0.056 0.000 1.036 12 V CB -0.794 31.060 31.823 0.052 0.000 0.654 12 V HN 0.402 nan 8.190 nan 0.000 0.451 13 Y N 1.259 121.559 120.300 -0.001 0.000 2.114 13 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 13 Y C 2.753 178.654 175.900 0.002 0.000 1.143 13 Y CA 1.882 59.981 58.100 -0.000 0.000 1.135 13 Y CB -0.182 38.278 38.460 0.000 0.000 0.980 13 Y HN 0.083 nan 8.280 nan 0.000 0.499 14 R N -0.190 120.397 120.500 0.145 0.000 2.081 14 R HA -0.158 4.182 4.340 0.000 0.000 0.235 14 R C 2.267 178.550 176.300 -0.028 0.000 1.131 14 R CA 1.873 58.009 56.100 0.060 0.000 0.960 14 R CB -0.550 29.808 30.300 0.097 0.000 0.856 14 R HN 0.378 nan 8.270 nan 0.000 0.436 15 L N -0.141 121.074 121.223 -0.015 0.000 2.217 15 L HA -0.098 4.242 4.340 0.000 0.000 0.211 15 L C 2.155 178.991 176.870 -0.057 0.000 1.107 15 L CA 0.980 55.805 54.840 -0.025 0.000 0.783 15 L CB -0.345 41.710 42.059 -0.007 0.000 0.919 15 L HN 0.228 nan 8.230 nan 0.000 0.442 16 T N -0.582 113.914 114.554 -0.096 0.000 2.746 16 T HA -0.149 4.201 4.350 0.000 0.000 0.267 16 T C 2.021 176.635 174.700 -0.143 0.000 1.039 16 T CA 1.229 63.255 62.100 -0.123 0.000 1.142 16 T CB -0.110 68.660 68.868 -0.163 0.000 0.866 16 T HN 0.053 nan 8.240 nan 0.000 0.444 17 V N 1.902 121.693 119.914 -0.205 0.000 2.287 17 V HA -0.154 3.966 4.120 0.000 0.000 0.248 17 V C 2.486 178.535 176.094 -0.074 0.000 1.053 17 V CA 1.268 63.468 62.300 -0.165 0.000 1.027 17 V CB -0.567 31.145 31.823 -0.186 0.000 0.646 17 V HN 0.430 nan 8.190 nan 0.000 0.447 18 I N -0.282 120.256 120.570 -0.054 0.000 2.142 18 I HA -0.224 3.946 4.170 0.000 0.000 0.240 18 I C 2.386 178.499 176.117 -0.006 0.000 1.078 18 I CA 1.911 63.198 61.300 -0.021 0.000 1.343 18 I CB -0.979 37.013 38.000 -0.013 0.000 1.046 18 I HN 0.259 nan 8.210 nan 0.000 0.405 19 I N 0.842 121.405 120.570 -0.012 0.000 2.163 19 I HA -0.338 3.832 4.170 0.000 0.000 0.243 19 I C 2.290 178.432 176.117 0.042 0.000 1.085 19 I CA 1.924 63.229 61.300 0.007 0.000 1.347 19 I CB -0.428 37.562 38.000 -0.016 0.000 1.044 19 I HN 0.229 nan 8.210 nan 0.000 0.408 20 D N 0.573 120.983 120.400 0.018 0.000 2.144 20 D HA -0.248 4.392 4.640 0.000 0.000 0.200 20 D C 1.789 178.157 176.300 0.114 0.000 0.978 20 D CA 1.387 55.429 54.000 0.070 0.000 0.833 20 D CB 0.007 40.812 40.800 0.008 0.000 0.961 20 D HN 0.313 nan 8.370 nan 0.000 0.470 21 D N -0.975 119.453 120.400 0.047 0.000 2.117 21 D HA -0.145 4.495 4.640 0.000 0.000 0.197 21 D C 1.906 178.224 176.300 0.030 0.000 0.987 21 D CA 0.936 54.955 54.000 0.030 0.000 0.829 21 D CB 0.207 41.011 40.800 0.007 0.000 0.961 21 D HN -0.034 nan 8.370 nan 0.000 0.460 22 R N -0.492 120.032 120.500 0.041 0.000 2.090 22 R HA -0.133 4.207 4.340 0.000 0.000 0.228 22 R C 2.245 178.567 176.300 0.037 0.000 1.110 22 R CA 0.941 57.059 56.100 0.029 0.000 0.973 22 R CB -1.328 28.991 30.300 0.033 0.000 0.869 22 R HN 0.484 nan 8.270 nan 0.000 0.440 23 Y N 2.418 122.707 120.300 -0.018 0.000 2.114 23 Y HA -0.179 4.372 4.550 0.000 0.000 0.284 23 Y C 2.116 178.007 175.900 -0.014 0.000 1.143 23 Y CA 1.590 59.681 58.100 -0.016 0.000 1.135 23 Y CB 0.010 38.459 38.460 -0.018 0.000 0.980 23 Y HN -0.070 nan 8.280 nan 0.000 0.499 24 E N 0.214 120.302 120.200 -0.187 0.000 2.085 24 E HA -0.177 4.173 4.350 0.000 0.000 0.194 24 E C 2.386 178.849 176.600 -0.229 0.000 0.994 24 E CA 1.418 57.658 56.400 -0.267 0.000 0.801 24 E CB -0.418 29.259 29.700 -0.038 0.000 0.743 24 E HN 0.502 nan 8.360 nan 0.000 0.453 25 S N 0.955 116.574 115.700 -0.134 0.000 2.368 25 S HA -0.086 4.384 4.470 0.000 0.000 0.225 25 S C 2.155 176.680 174.600 -0.124 0.000 1.030 25 S CA 0.761 58.901 58.200 -0.099 0.000 0.999 25 S CB -0.201 62.966 63.200 -0.055 0.000 0.844 25 S HN 0.190 nan 8.310 nan 0.000 0.459 26 L N 1.292 122.425 121.223 -0.150 0.000 2.056 26 L HA -0.096 4.244 4.340 0.000 0.000 0.207 26 L C 2.612 179.371 176.870 -0.186 0.000 1.078 26 L CA 1.202 55.961 54.840 -0.136 0.000 0.749 26 L CB -0.456 41.542 42.059 -0.101 0.000 0.901 26 L HN 0.286 nan 8.230 nan 0.000 0.433 27 K N 0.354 120.551 120.400 -0.339 0.000 2.032 27 K HA -0.205 4.115 4.320 0.000 0.000 0.209 27 K C 1.885 178.374 176.600 -0.184 0.000 1.048 27 K CA 1.702 57.792 56.287 -0.328 0.000 0.927 27 K CB -0.006 32.150 32.500 -0.575 0.000 0.712 27 K HN 0.298 nan 8.250 nan 0.000 0.441 28 N N 1.226 119.826 118.700 -0.167 0.000 2.188 28 N HA -0.166 4.574 4.740 0.000 0.000 0.184 28 N C 1.780 177.246 175.510 -0.075 0.000 1.018 28 N CA 0.847 53.837 53.050 -0.101 0.000 0.858 28 N CB -0.345 38.091 38.487 -0.084 0.000 0.989 28 N HN 0.170 nan 8.380 nan 0.000 0.426 29 L N 1.291 122.468 121.223 -0.077 0.000 2.017 29 L HA 0.020 4.360 4.340 0.000 0.000 0.208 29 L C 1.973 178.814 176.870 -0.047 0.000 1.073 29 L CA 1.255 56.062 54.840 -0.054 0.000 0.745 29 L CB -0.533 41.496 42.059 -0.050 0.000 0.894 29 L HN 0.054 nan 8.230 nan 0.000 0.432 30 I N -0.926 119.611 120.570 -0.056 0.000 2.226 30 I HA -0.306 3.864 4.170 0.000 0.000 0.245 30 I C 2.186 178.282 176.117 -0.036 0.000 1.100 30 I CA 1.730 63.005 61.300 -0.042 0.000 1.374 30 I CB -0.667 37.306 38.000 -0.045 0.000 1.057 30 I HN 0.294 nan 8.210 nan 0.000 0.413 31 T N 1.104 115.632 114.554 -0.044 0.000 2.777 31 T HA -0.166 4.184 4.350 0.000 0.000 0.266 31 T C 1.847 176.531 174.700 -0.027 0.000 1.040 31 T CA 1.246 63.325 62.100 -0.033 0.000 1.141 31 T CB -0.328 68.517 68.868 -0.039 0.000 0.868 31 T HN 0.187 nan 8.240 nan 0.000 0.444 32 L N 1.332 122.536 121.223 -0.030 0.000 2.017 32 L HA -0.030 4.310 4.340 0.000 0.000 0.208 32 L C 2.350 179.209 176.870 -0.019 0.000 1.073 32 L CA 1.732 56.557 54.840 -0.024 0.000 0.745 32 L CB -0.415 41.628 42.059 -0.026 0.000 0.894 32 L HN -0.048 nan 8.230 nan 0.000 0.432 33 R N 0.113 120.600 120.500 -0.020 0.000 2.115 33 R HA 0.039 4.379 4.340 0.000 0.000 0.230 33 R C 2.220 178.512 176.300 -0.013 0.000 1.111 33 R CA 1.239 57.329 56.100 -0.016 0.000 0.976 33 R CB -1.490 28.800 30.300 -0.017 0.000 0.870 33 R HN 0.540 nan 8.270 nan 0.000 0.445 34 A N 1.530 124.341 122.820 -0.014 0.000 1.873 34 A HA -0.151 4.169 4.320 0.000 0.000 0.215 34 A C 1.702 179.280 177.584 -0.010 0.000 1.186 34 A CA 1.642 53.672 52.037 -0.011 0.000 0.616 34 A CB -0.351 18.642 19.000 -0.011 0.000 0.823 34 A HN 0.140 nan 8.150 nan 0.000 0.442 35 D N -0.458 119.935 120.400 -0.011 0.000 2.117 35 D HA -0.128 4.512 4.640 0.000 0.000 0.197 35 D C 2.189 178.484 176.300 -0.008 0.000 0.987 35 D CA 1.089 55.084 54.000 -0.009 0.000 0.829 35 D CB -0.330 40.464 40.800 -0.011 0.000 0.961 35 D HN 0.420 nan 8.370 nan 0.000 0.460 36 R N 0.068 120.562 120.500 -0.009 0.000 2.073 36 R HA -0.049 4.291 4.340 0.000 0.000 0.234 36 R C 2.591 178.887 176.300 -0.007 0.000 1.134 36 R CA 0.663 56.758 56.100 -0.008 0.000 0.952 36 R CB -0.384 29.911 30.300 -0.009 0.000 0.850 36 R HN 0.210 nan 8.270 nan 0.000 0.433 37 L N 0.646 121.864 121.223 -0.007 0.000 2.046 37 L HA -0.186 4.154 4.340 0.000 0.000 0.208 37 L C 2.267 179.134 176.870 -0.005 0.000 1.077 37 L CA 1.422 56.258 54.840 -0.006 0.000 0.747 37 L CB -0.343 41.712 42.059 -0.006 0.000 0.896 37 L HN 0.258 nan 8.230 nan 0.000 0.432 38 E N -0.330 119.867 120.200 -0.005 0.000 2.077 38 E HA -0.296 4.054 4.350 0.000 0.000 0.193 38 E C 2.160 178.758 176.600 -0.004 0.000 0.989 38 E CA 1.544 57.941 56.400 -0.004 0.000 0.800 38 E CB -0.168 29.530 29.700 -0.004 0.000 0.746 38 E HN 0.464 nan 8.360 nan 0.000 0.452 39 M N 0.792 120.389 119.600 -0.004 0.000 2.099 39 M HA -0.159 4.321 4.480 0.000 0.000 0.262 39 M C 2.125 178.423 176.300 -0.004 0.000 1.067 39 M CA 1.517 56.815 55.300 -0.004 0.000 1.124 39 M CB -0.011 32.587 32.600 -0.005 0.000 1.353 39 M HN 0.048 nan 8.290 nan 0.000 0.410 40 I N 0.411 120.979 120.570 -0.004 0.000 2.163 40 I HA -0.334 3.836 4.170 0.000 0.000 0.243 40 I C 2.266 178.381 176.117 -0.003 0.000 1.085 40 I CA 1.456 62.753 61.300 -0.004 0.000 1.347 40 I CB -0.438 37.560 38.000 -0.004 0.000 1.044 40 I HN 0.362 nan 8.210 nan 0.000 0.408 41 I N 0.716 121.284 120.570 -0.003 0.000 2.179 41 I HA -0.311 3.859 4.170 0.000 0.000 0.242 41 I C 2.260 178.376 176.117 -0.002 0.000 1.088 41 I CA 1.357 62.655 61.300 -0.003 0.000 1.357 41 I CB -0.556 37.443 38.000 -0.003 0.000 1.051 41 I HN 0.310 nan 8.210 nan 0.000 0.409 42 N N 0.789 119.488 118.700 -0.002 0.000 2.120 42 N HA -0.173 4.567 4.740 0.000 0.000 0.188 42 N C 1.454 176.963 175.510 -0.002 0.000 1.024 42 N CA 1.430 54.479 53.050 -0.002 0.000 0.852 42 N CB -0.445 38.041 38.487 -0.002 0.000 1.003 42 N HN 0.341 nan 8.380 nan 0.000 0.424 43 D N 0.909 121.307 120.400 -0.002 0.000 2.117 43 D HA -0.065 4.575 4.640 0.000 0.000 0.197 43 D C 1.525 177.824 176.300 -0.002 0.000 0.987 43 D CA 0.751 54.750 54.000 -0.002 0.000 0.829 43 D CB -0.375 40.423 40.800 -0.002 0.000 0.961 43 D HN 0.215 nan 8.370 nan 0.000 0.460 44 N N 0.380 119.079 118.700 -0.002 0.000 2.188 44 N HA -0.093 4.647 4.740 0.000 0.000 0.184 44 N C 2.016 177.525 175.510 -0.002 0.000 1.018 44 N CA 0.397 53.446 53.050 -0.002 0.000 0.858 44 N CB -0.202 38.284 38.487 -0.002 0.000 0.989 44 N HN 0.077 nan 8.380 nan 0.000 0.426 45 V N 0.927 120.840 119.914 -0.002 0.000 2.427 45 V HA -0.148 3.972 4.120 0.000 0.000 0.248 45 V C 2.228 178.321 176.094 -0.001 0.000 1.051 45 V CA 1.340 63.639 62.300 -0.001 0.000 1.048 45 V CB -0.533 31.289 31.823 -0.001 0.000 0.666 45 V HN 0.250 nan 8.190 nan 0.000 0.456 46 S N -0.207 115.492 115.700 -0.001 0.000 2.368 46 S HA -0.205 4.265 4.470 0.000 0.000 0.225 46 S C 2.111 176.710 174.600 -0.001 0.000 1.030 46 S CA 1.991 60.190 58.200 -0.001 0.000 0.999 46 S CB -0.418 62.781 63.200 -0.001 0.000 0.844 46 S HN 0.682 nan 8.310 nan 0.000 0.459 47 T N 2.670 117.223 114.554 -0.001 0.000 2.708 47 T HA 0.001 4.351 4.350 0.000 0.000 0.266 47 T C 1.749 176.448 174.700 -0.001 0.000 1.037 47 T CA 1.146 63.245 62.100 -0.001 0.000 1.146 47 T CB -0.428 68.439 68.868 -0.001 0.000 0.865 47 T HN 0.299 nan 8.240 nan 0.000 0.435 48 I N 0.763 121.332 120.570 -0.001 0.000 2.179 48 I HA -0.153 4.017 4.170 0.000 0.000 0.242 48 I C 2.286 178.402 176.117 -0.001 0.000 1.088 48 I CA 1.298 62.597 61.300 -0.001 0.000 1.357 48 I CB -0.433 37.567 38.000 -0.001 0.000 1.051 48 I HN 0.198 nan 8.210 nan 0.000 0.409 49 L N 0.447 121.670 121.223 -0.001 0.000 2.127 49 L HA -0.198 4.142 4.340 0.000 0.000 0.211 49 L C 2.644 179.514 176.870 -0.001 0.000 1.089 49 L CA 1.243 56.083 54.840 -0.001 0.000 0.757 49 L CB -0.641 41.418 42.059 -0.001 0.000 0.899 49 L HN 0.265 nan 8.230 nan 0.000 0.434 50 A N -1.450 121.369 122.820 -0.001 0.000 2.123 50 A HA -0.036 4.284 4.320 0.000 0.000 0.214 50 A C 2.352 179.935 177.584 -0.001 0.000 1.152 50 A CA 1.091 53.128 52.037 -0.001 0.000 0.728 50 A CB -0.142 18.857 19.000 -0.001 0.000 0.814 50 A HN 0.321 nan 8.150 nan 0.000 0.464 51 S N -1.569 114.131 115.700 -0.001 0.000 2.501 51 S HA 0.449 4.919 4.470 0.000 0.000 0.220 51 S C 0.610 175.210 174.600 -0.001 0.000 0.997 51 S CA 1.054 59.254 58.200 -0.001 0.000 0.919 51 S CB -0.320 62.880 63.200 -0.001 0.000 0.778 51 S HN 1.401 nan 8.310 nan 0.000 0.523 52 I N 0.000 120.570 120.570 -0.001 0.000 2.984 52 I HA 0.000 4.170 4.170 0.000 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