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 2a26_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMASEELQK DLEEVKVLLE KATRKRVRDA LTAEKSKIET EIKNKM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.641 174.600 0.068 0.000 1.055 -1 S CA 0.000 58.230 58.200 0.050 0.000 1.107 -1 S CB 0.000 63.230 63.200 0.050 0.000 0.593 0 H N 1.786 120.856 119.070 -0.000 0.000 3.125 0 H HA 0.297 4.853 4.556 -0.000 0.000 0.310 0 H C 1.215 176.543 175.328 -0.000 0.000 0.980 0 H CA 1.922 57.970 56.048 -0.000 0.000 1.422 0 H CB -0.010 29.752 29.762 -0.000 0.000 1.432 0 H HN 0.669 nan 8.280 nan 0.000 0.577 1 M N 1.355 120.706 119.600 -0.414 0.000 2.908 1 M HA -0.232 4.249 4.480 0.002 0.000 0.191 1 M C 0.286 176.503 176.300 -0.139 0.000 0.619 1 M CA 1.074 56.175 55.300 -0.333 0.000 0.709 1 M CB -2.453 29.894 32.600 -0.420 0.000 2.554 1 M HN 0.683 nan 8.290 nan 0.000 0.356 2 A N 0.185 122.956 122.820 -0.082 0.000 2.445 2 A HA 0.426 4.747 4.320 0.002 0.000 0.242 2 A C 1.468 179.027 177.584 -0.042 0.000 1.075 2 A CA 0.732 52.744 52.037 -0.042 0.000 0.777 2 A CB 0.295 19.284 19.000 -0.019 0.000 1.013 2 A HN 0.452 nan 8.150 nan 0.000 0.493 3 S N 0.354 116.036 115.700 -0.031 0.000 2.374 3 S HA -0.240 4.231 4.470 0.002 0.000 0.227 3 S C 1.840 176.428 174.600 -0.021 0.000 1.037 3 S CA 2.104 60.288 58.200 -0.026 0.000 1.024 3 S CB -0.397 62.792 63.200 -0.018 0.000 0.861 3 S HN 0.936 nan 8.310 nan 0.000 0.456 4 E N 1.060 121.251 120.200 -0.016 0.000 2.150 4 E HA -0.138 4.213 4.350 0.002 0.000 0.193 4 E C 1.655 178.247 176.600 -0.012 0.000 0.985 4 E CA 0.996 57.390 56.400 -0.011 0.000 0.814 4 E CB -0.199 29.497 29.700 -0.007 0.000 0.752 4 E HN 0.329 nan 8.360 nan 0.000 0.466 5 E N 1.196 121.386 120.200 -0.017 0.000 2.072 5 E HA -0.098 4.253 4.350 0.002 0.000 0.191 5 E C 2.332 178.918 176.600 -0.022 0.000 0.985 5 E CA 0.809 57.199 56.400 -0.017 0.000 0.801 5 E CB -0.193 29.496 29.700 -0.019 0.000 0.750 5 E HN 0.414 nan 8.360 nan 0.000 0.452 6 L N 1.014 122.217 121.223 -0.033 0.000 2.083 6 L HA -0.194 4.148 4.340 0.002 0.000 0.209 6 L C 2.565 179.423 176.870 -0.020 0.000 1.083 6 L CA 0.941 55.762 54.840 -0.032 0.000 0.752 6 L CB -0.394 41.641 42.059 -0.040 0.000 0.899 6 L HN 0.057 nan 8.230 nan 0.000 0.433 7 Q N 0.413 120.203 119.800 -0.016 0.000 2.119 7 Q HA -0.175 4.166 4.340 0.002 0.000 0.201 7 Q C 2.162 178.157 176.000 -0.008 0.000 0.972 7 Q CA 1.360 57.156 55.803 -0.011 0.000 0.847 7 Q CB -0.119 28.613 28.738 -0.010 0.000 0.903 7 Q HN 0.523 nan 8.270 nan 0.000 0.433 8 K N 0.526 120.921 120.400 -0.008 0.000 2.057 8 K HA -0.120 4.202 4.320 0.002 0.000 0.206 8 K C 1.663 178.261 176.600 -0.004 0.000 1.050 8 K CA 1.150 57.435 56.287 -0.004 0.000 0.935 8 K CB 0.047 32.546 32.500 -0.002 0.000 0.715 8 K HN 0.124 nan 8.250 nan 0.000 0.439 9 D N 1.244 121.641 120.400 -0.006 0.000 2.092 9 D HA -0.187 4.454 4.640 0.002 0.000 0.193 9 D C 1.870 178.167 176.300 -0.005 0.000 0.994 9 D CA 0.973 54.970 54.000 -0.005 0.000 0.828 9 D CB -0.309 40.487 40.800 -0.008 0.000 0.963 9 D HN 0.016 nan 8.370 nan 0.000 0.450 10 L N 1.134 122.353 121.223 -0.007 0.000 2.046 10 L HA -0.162 4.179 4.340 0.002 0.000 0.208 10 L C 2.121 178.988 176.870 -0.004 0.000 1.077 10 L CA 1.793 56.629 54.840 -0.006 0.000 0.747 10 L CB -0.626 41.429 42.059 -0.008 0.000 0.896 10 L HN -0.153 nan 8.230 nan 0.000 0.432 11 E N -0.089 120.108 120.200 -0.004 0.000 2.077 11 E HA -0.289 4.062 4.350 0.002 0.000 0.193 11 E C 2.176 178.775 176.600 -0.002 0.000 0.989 11 E CA 1.670 58.068 56.400 -0.003 0.000 0.800 11 E CB -0.190 29.508 29.700 -0.002 0.000 0.746 11 E HN 0.651 nan 8.360 nan 0.000 0.452 12 E N -0.723 119.476 120.200 -0.001 0.000 2.077 12 E HA -0.156 4.195 4.350 0.002 0.000 0.193 12 E C 1.954 178.554 176.600 -0.000 0.000 0.989 12 E CA 1.422 57.822 56.400 -0.000 0.000 0.800 12 E CB 0.016 29.716 29.700 0.001 0.000 0.746 12 E HN 0.170 nan 8.360 nan 0.000 0.452 13 V N 1.215 121.129 119.914 -0.001 0.000 2.407 13 V HA -0.257 3.864 4.120 0.002 0.000 0.248 13 V C 2.206 178.300 176.094 -0.001 0.000 1.055 13 V CA 2.047 64.347 62.300 -0.000 0.000 1.049 13 V CB -0.408 31.415 31.823 -0.001 0.000 0.662 13 V HN 0.251 nan 8.190 nan 0.000 0.455 14 K N -0.422 119.978 120.400 -0.001 0.000 2.097 14 K HA -0.107 4.214 4.320 0.002 0.000 0.205 14 K C 2.079 178.679 176.600 -0.001 0.000 1.050 14 K CA 1.205 57.491 56.287 -0.001 0.000 0.938 14 K CB -0.355 32.144 32.500 -0.002 0.000 0.718 14 K HN 0.318 nan 8.250 nan 0.000 0.442 15 V N 1.994 121.908 119.914 -0.001 0.000 2.287 15 V HA -0.248 3.873 4.120 0.002 0.000 0.248 15 V C 2.171 178.265 176.094 0.000 0.000 1.053 15 V CA 1.677 63.977 62.300 -0.000 0.000 1.027 15 V CB -0.397 31.426 31.823 0.000 0.000 0.646 15 V HN 0.281 nan 8.190 nan 0.000 0.447 16 L N -1.064 120.159 121.223 0.000 0.000 2.109 16 L HA -0.117 4.224 4.340 0.002 0.000 0.207 16 L C 2.365 179.235 176.870 0.000 0.000 1.086 16 L CA 1.157 55.998 54.840 0.001 0.000 0.760 16 L CB -0.509 41.550 42.059 0.001 0.000 0.910 16 L HN 0.286 nan 8.230 nan 0.000 0.437 17 L N -0.065 121.158 121.223 0.000 0.000 2.131 17 L HA -0.222 4.119 4.340 0.002 0.000 0.210 17 L C 2.610 179.480 176.870 -0.000 0.000 1.092 17 L CA 1.212 56.052 54.840 -0.000 0.000 0.759 17 L CB -0.373 41.686 42.059 -0.000 0.000 0.903 17 L HN 0.339 nan 8.230 nan 0.000 0.435 18 E N 0.371 120.571 120.200 -0.000 0.000 2.204 18 E HA -0.229 4.123 4.350 0.002 0.000 0.195 18 E C 1.970 178.570 176.600 0.000 0.000 0.990 18 E CA 1.085 57.485 56.400 -0.000 0.000 0.821 18 E CB 0.216 29.915 29.700 -0.000 0.000 0.750 18 E HN 0.445 nan 8.360 nan 0.000 0.477 19 K N 0.043 120.443 120.400 0.000 0.000 2.211 19 K HA 0.137 4.458 4.320 0.002 0.000 0.201 19 K C 0.605 177.205 176.600 0.000 0.000 1.052 19 K CA 0.413 56.700 56.287 0.000 0.000 0.973 19 K CB 0.329 32.829 32.500 0.000 0.000 0.766 19 K HN 0.002 nan 8.250 nan 0.000 0.466 20 A N 1.440 124.261 122.820 0.000 0.000 2.401 20 A HA 0.128 4.449 4.320 0.002 0.000 0.259 20 A C 0.938 178.522 177.584 0.000 0.000 1.103 20 A CA 0.059 52.096 52.037 0.000 0.000 0.789 20 A CB 0.246 19.246 19.000 0.001 0.000 1.035 20 A HN 0.343 nan 8.150 nan 0.000 0.491 21 T N -0.556 113.998 114.554 0.000 0.000 2.959 21 T HA 0.192 4.543 4.350 0.002 0.000 0.254 21 T C 0.617 175.317 174.700 0.000 0.000 1.003 21 T CA -0.273 61.827 62.100 0.000 0.000 0.950 21 T CB 0.112 68.980 68.868 0.000 0.000 1.090 21 T HN 0.500 nan 8.240 nan 0.000 0.503 22 R N 2.308 122.808 120.500 0.000 0.000 2.340 22 R HA 0.357 4.698 4.340 0.002 0.000 0.300 22 R C 1.306 177.606 176.300 0.000 0.000 1.069 22 R CA -0.277 55.823 56.100 0.000 0.000 0.984 22 R CB 1.320 31.620 30.300 0.001 0.000 1.003 22 R HN 0.393 nan 8.270 nan 0.000 0.459 23 K N 3.300 123.700 120.400 0.000 0.000 2.074 23 K HA -0.236 4.085 4.320 0.002 0.000 0.209 23 K C 1.797 178.398 176.600 0.001 0.000 1.048 23 K CA 1.785 58.072 56.287 0.000 0.000 0.926 23 K CB 0.071 32.571 32.500 0.000 0.000 0.713 23 K HN 0.406 nan 8.250 nan 0.000 0.444 24 R N 0.188 120.688 120.500 0.001 0.000 2.096 24 R HA -0.105 4.236 4.340 0.002 0.000 0.235 24 R C 2.008 178.309 176.300 0.001 0.000 1.127 24 R CA 1.551 57.652 56.100 0.001 0.000 0.968 24 R CB -0.060 30.241 30.300 0.001 0.000 0.861 24 R HN 0.106 nan 8.270 nan 0.000 0.440 25 V N 0.857 120.772 119.914 0.001 0.000 2.379 25 V HA -0.159 3.962 4.120 0.002 0.000 0.245 25 V C 2.362 178.457 176.094 0.001 0.000 1.044 25 V CA 1.757 64.058 62.300 0.001 0.000 1.036 25 V CB -0.545 31.278 31.823 0.001 0.000 0.664 25 V HN 0.359 nan 8.190 nan 0.000 0.453 26 R N 0.201 120.701 120.500 0.001 0.000 2.091 26 R HA -0.182 4.159 4.340 0.002 0.000 0.238 26 R C 2.068 178.369 176.300 0.001 0.000 1.136 26 R CA 1.820 57.920 56.100 0.000 0.000 0.959 26 R CB -0.500 29.800 30.300 0.000 0.000 0.856 26 R HN 0.511 nan 8.270 nan 0.000 0.437 27 D N 0.531 120.932 120.400 0.001 0.000 2.117 27 D HA -0.122 4.519 4.640 0.002 0.000 0.197 27 D C 1.829 178.129 176.300 0.001 0.000 0.987 27 D CA 1.527 55.528 54.000 0.001 0.000 0.829 27 D CB -0.269 40.531 40.800 0.001 0.000 0.961 27 D HN 0.245 nan 8.370 nan 0.000 0.460 28 A N 0.553 123.374 122.820 0.001 0.000 1.902 28 A HA -0.123 4.198 4.320 0.002 0.000 0.217 28 A C 2.394 179.978 177.584 0.001 0.000 1.181 28 A CA 0.953 52.991 52.037 0.002 0.000 0.623 28 A CB -0.775 18.226 19.000 0.002 0.000 0.818 28 A HN 0.207 nan 8.150 nan 0.000 0.443 29 L N -0.905 120.319 121.223 0.001 0.000 2.056 29 L HA -0.145 4.196 4.340 0.002 0.000 0.207 29 L C 2.766 179.637 176.870 0.000 0.000 1.078 29 L CA 1.731 56.572 54.840 0.001 0.000 0.749 29 L CB -0.817 41.243 42.059 0.001 0.000 0.901 29 L HN 0.327 nan 8.230 nan 0.000 0.433 30 T N -0.186 114.368 114.554 0.000 0.000 2.788 30 T HA -0.145 4.206 4.350 0.002 0.000 0.268 30 T C 1.995 176.695 174.700 -0.000 0.000 1.044 30 T CA 1.201 63.301 62.100 -0.000 0.000 1.139 30 T CB -0.183 68.685 68.868 -0.000 0.000 0.867 30 T HN 0.441 nan 8.240 nan 0.000 0.454 31 A N 1.325 124.146 122.820 0.000 0.000 1.902 31 A HA -0.113 4.208 4.320 0.002 0.000 0.217 31 A C 2.216 179.800 177.584 0.000 0.000 1.181 31 A CA 1.825 53.862 52.037 0.000 0.000 0.623 31 A CB -0.532 18.469 19.000 0.001 0.000 0.818 31 A HN 0.420 nan 8.150 nan 0.000 0.443 32 E N -0.007 120.194 120.200 0.001 0.000 2.072 32 E HA -0.157 4.194 4.350 0.002 0.000 0.191 32 E C 1.988 178.587 176.600 -0.001 0.000 0.985 32 E CA 1.563 57.964 56.400 0.001 0.000 0.801 32 E CB -0.197 29.504 29.700 0.002 0.000 0.750 32 E HN 0.609 nan 8.360 nan 0.000 0.452 33 K N -0.357 120.042 120.400 -0.002 0.000 2.032 33 K HA -0.145 4.176 4.320 0.002 0.000 0.209 33 K C 2.184 178.782 176.600 -0.004 0.000 1.048 33 K CA 1.706 57.991 56.287 -0.003 0.000 0.927 33 K CB -0.201 32.297 32.500 -0.002 0.000 0.712 33 K HN 0.030 nan 8.250 nan 0.000 0.441 34 S N 0.768 116.466 115.700 -0.003 0.000 2.356 34 S HA -0.115 4.356 4.470 0.002 0.000 0.223 34 S C 1.690 176.287 174.600 -0.004 0.000 1.032 34 S CA 1.429 59.627 58.200 -0.003 0.000 1.005 34 S CB -0.140 63.059 63.200 -0.002 0.000 0.867 34 S HN 0.335 nan 8.310 nan 0.000 0.449 35 K N 0.770 121.168 120.400 -0.004 0.000 2.032 35 K HA -0.051 4.270 4.320 0.002 0.000 0.209 35 K C 1.969 178.564 176.600 -0.009 0.000 1.048 35 K CA 1.401 57.685 56.287 -0.005 0.000 0.927 35 K CB -0.370 32.129 32.500 -0.002 0.000 0.712 35 K HN 0.332 nan 8.250 nan 0.000 0.441 36 I N 1.127 121.691 120.570 -0.009 0.000 2.252 36 I HA -0.246 3.925 4.170 0.002 0.000 0.245 36 I C 2.125 178.234 176.117 -0.014 0.000 1.102 36 I CA 1.326 62.618 61.300 -0.014 0.000 1.385 36 I CB -0.234 37.759 38.000 -0.012 0.000 1.064 36 I HN 0.188 nan 8.210 nan 0.000 0.414 37 E N 0.267 120.461 120.200 -0.010 0.000 2.118 37 E HA -0.194 4.157 4.350 0.002 0.000 0.195 37 E C 2.148 178.742 176.600 -0.010 0.000 0.992 37 E CA 1.806 58.200 56.400 -0.009 0.000 0.804 37 E CB -0.134 29.561 29.700 -0.007 0.000 0.741 37 E HN 0.456 nan 8.360 nan 0.000 0.458 38 T N 0.918 115.467 114.554 -0.010 0.000 2.777 38 T HA -0.142 4.209 4.350 0.002 0.000 0.266 38 T C 1.584 176.276 174.700 -0.013 0.000 1.040 38 T CA 1.233 63.328 62.100 -0.009 0.000 1.141 38 T CB -0.163 68.700 68.868 -0.007 0.000 0.868 38 T HN 0.218 nan 8.240 nan 0.000 0.444 39 E N 0.554 120.744 120.200 -0.017 0.000 2.110 39 E HA -0.074 4.277 4.350 0.002 0.000 0.193 39 E C 2.116 178.701 176.600 -0.025 0.000 0.988 39 E CA 0.931 57.316 56.400 -0.024 0.000 0.804 39 E CB -0.274 29.405 29.700 -0.034 0.000 0.745 39 E HN 0.481 nan 8.360 nan 0.000 0.458 40 I N 1.074 121.631 120.570 -0.022 0.000 2.202 40 I HA -0.273 3.898 4.170 0.002 0.000 0.242 40 I C 2.577 178.685 176.117 -0.015 0.000 1.091 40 I CA 1.110 62.398 61.300 -0.019 0.000 1.368 40 I CB -0.182 37.808 38.000 -0.016 0.000 1.058 40 I HN 0.003 nan 8.210 nan 0.000 0.410 41 K N 0.951 121.344 120.400 -0.012 0.000 2.097 41 K HA -0.199 4.122 4.320 0.002 0.000 0.206 41 K C 1.858 178.452 176.600 -0.010 0.000 1.049 41 K CA 1.472 57.753 56.287 -0.010 0.000 0.933 41 K CB -0.025 32.470 32.500 -0.008 0.000 0.717 41 K HN 0.247 nan 8.250 nan 0.000 0.442 42 N N 1.272 119.965 118.700 -0.011 0.000 2.272 42 N HA -0.148 4.593 4.740 0.002 0.000 0.185 42 N C 1.108 176.611 175.510 -0.011 0.000 1.014 42 N CA 1.125 54.168 53.050 -0.011 0.000 0.870 42 N CB -0.015 38.465 38.487 -0.012 0.000 0.975 42 N HN 0.293 nan 8.380 nan 0.000 0.433 43 K N -0.032 120.360 120.400 -0.013 0.000 2.362 43 K HA -0.031 4.290 4.320 0.002 0.000 0.200 43 K C 0.652 177.247 176.600 -0.009 0.000 1.046 43 K CA -0.131 56.148 56.287 -0.012 0.000 0.952 43 K CB -0.015 32.475 32.500 -0.015 0.000 0.753 43 K HN 0.064 nan 8.250 nan 0.000 0.466 44 M N 0.000 119.595 119.600 -0.008 0.000 2.572 44 M HA 0.000 4.481 4.480 0.002 0.000 0.227 44 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 44 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 44 M HN 0.000 nan 8.290 nan 0.000 0.411