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 2k8x_1_A DATA FIRST_RESID 0 DATA SEQUENCE GAGSSSLEAV RRKIRSLQEQ NYHLENEVAR LKKLVGER 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.101 45.100 0.002 0.000 0.502 1 A N -2.452 120.369 122.820 0.001 0.000 1.428 1 A HA 0.736 5.056 4.320 0.001 0.000 0.209 1 A C 0.247 177.832 177.584 0.001 0.000 1.887 1 A CA 1.779 53.817 52.037 0.001 0.000 1.545 1 A CB 0.670 19.671 19.000 0.001 0.000 1.456 1 A HN 2.142 10.293 8.150 0.002 0.000 0.330 2 G N -1.157 107.644 108.800 0.001 0.000 2.547 2 G HA2 0.035 3.996 3.960 0.001 0.000 0.291 2 G HA3 0.035 3.996 3.960 0.001 0.000 0.291 2 G C -0.825 174.076 174.900 0.001 0.000 1.471 2 G CA -0.043 45.057 45.100 0.001 0.000 0.798 2 G HN -0.470 7.821 8.290 0.001 0.000 0.504 3 S N 0.374 116.074 115.700 0.001 0.000 2.357 3 S HA -0.188 4.283 4.470 0.001 0.000 0.221 3 S C 1.559 176.160 174.600 0.001 0.000 1.031 3 S CA 2.757 60.958 58.200 0.001 0.000 0.982 3 S CB -0.040 63.161 63.200 0.001 0.000 0.853 3 S HN 0.405 8.715 8.310 0.001 0.000 0.458 4 S N 0.767 116.468 115.700 0.001 0.000 2.382 4 S HA -0.111 4.359 4.470 0.001 0.000 0.228 4 S C 1.840 176.441 174.600 0.001 0.000 1.027 4 S CA 2.779 60.980 58.200 0.001 0.000 0.991 4 S CB -0.472 62.728 63.200 0.000 0.000 0.823 4 S HN 0.077 8.388 8.310 0.001 0.000 0.469 5 S N 1.484 117.185 115.700 0.001 0.000 2.368 5 S HA -0.127 4.344 4.470 0.001 0.000 0.224 5 S C 1.501 176.102 174.600 0.002 0.000 1.029 5 S CA 2.650 60.851 58.200 0.001 0.000 0.988 5 S CB -0.435 62.766 63.200 0.001 0.000 0.838 5 S HN -0.294 8.006 8.310 0.001 0.011 0.462 6 L N 1.685 122.909 121.223 0.002 0.000 2.056 6 L HA -0.244 4.098 4.340 0.003 0.000 0.207 6 L C 1.419 178.290 176.870 0.003 0.000 1.078 6 L CA 2.939 57.781 54.840 0.003 0.000 0.749 6 L CB -0.355 41.705 42.059 0.003 0.000 0.901 6 L HN 0.152 8.275 8.230 0.002 0.108 0.433 7 E N -1.260 118.941 120.200 0.002 0.000 2.058 7 E HA -0.449 3.903 4.350 0.003 0.000 0.194 7 E C 2.344 178.945 176.600 0.002 0.000 0.997 7 E CA 3.179 59.580 56.400 0.002 0.000 0.801 7 E CB -0.607 29.094 29.700 0.001 0.000 0.746 7 E HN 0.252 8.613 8.360 0.002 0.000 0.450 8 A N -0.174 122.647 122.820 0.002 0.000 1.865 8 A HA -0.250 4.070 4.320 0.001 0.000 0.217 8 A C 2.488 180.074 177.584 0.002 0.000 1.191 8 A CA 3.277 55.315 52.037 0.001 0.000 0.623 8 A CB -0.721 18.280 19.000 0.001 0.000 0.826 8 A HN 0.004 8.155 8.150 0.001 0.000 0.444 9 V N -1.152 118.764 119.914 0.003 0.000 2.261 9 V HA -0.492 3.630 4.120 0.003 0.000 0.246 9 V C 2.037 178.134 176.094 0.005 0.000 1.047 9 V CA 4.055 66.357 62.300 0.003 0.000 1.015 9 V CB -1.022 30.803 31.823 0.003 0.000 0.642 9 V HN -0.128 8.064 8.190 0.002 0.000 0.446 10 R N -0.270 120.234 120.500 0.006 0.000 2.073 10 R HA -0.385 3.960 4.340 0.009 0.000 0.234 10 R C 2.037 178.342 176.300 0.009 0.000 1.134 10 R CA 3.926 60.031 56.100 0.008 0.000 0.952 10 R CB -0.121 30.183 30.300 0.007 0.000 0.850 10 R HN 0.295 8.461 8.270 0.005 0.107 0.433 11 R N -1.728 118.776 120.500 0.007 0.000 2.115 11 R HA -0.278 4.067 4.340 0.008 0.000 0.230 11 R C 2.323 178.627 176.300 0.006 0.000 1.111 11 R CA 3.316 59.420 56.100 0.006 0.000 0.976 11 R CB -0.196 30.106 30.300 0.003 0.000 0.870 11 R HN 0.155 8.320 8.270 0.005 0.108 0.445 12 K N 0.397 120.800 120.400 0.005 0.000 2.001 12 K HA -0.227 4.094 4.320 0.002 0.000 0.208 12 K C 2.486 179.090 176.600 0.007 0.000 1.048 12 K CA 2.841 59.131 56.287 0.004 0.000 0.932 12 K CB -0.439 32.062 32.500 0.002 0.000 0.715 12 K HN -0.376 7.861 8.250 0.004 0.015 0.437 13 I N -4.046 116.530 120.570 0.009 0.000 2.546 13 I HA -0.272 3.903 4.170 0.009 0.000 0.255 13 I C 1.821 177.951 176.117 0.022 0.000 1.163 13 I CA 2.824 64.132 61.300 0.012 0.000 1.457 13 I CB -0.512 37.495 38.000 0.011 0.000 1.092 13 I HN -0.185 8.030 8.210 0.008 0.000 0.434 14 R N 0.268 120.782 120.500 0.024 0.000 2.090 14 R HA -0.311 4.057 4.340 0.047 0.000 0.228 14 R C 2.159 178.483 176.300 0.040 0.000 1.110 14 R CA 3.593 59.714 56.100 0.035 0.000 0.973 14 R CB -0.166 30.150 30.300 0.027 0.000 0.869 14 R HN 0.364 8.626 8.270 0.018 0.019 0.440 15 S N 0.132 115.847 115.700 0.024 0.000 2.383 15 S HA -0.248 4.236 4.470 0.022 0.000 0.227 15 S C 1.855 176.468 174.600 0.022 0.000 1.026 15 S CA 3.292 61.503 58.200 0.019 0.000 0.981 15 S CB -0.113 63.089 63.200 0.004 0.000 0.818 15 S HN -0.152 8.063 8.310 0.017 0.105 0.472 16 L N 2.640 123.874 121.223 0.018 0.000 2.012 16 L HA -0.202 4.141 4.340 0.005 0.000 0.210 16 L C 1.620 178.500 176.870 0.017 0.000 1.073 16 L CA 2.975 57.822 54.840 0.010 0.000 0.748 16 L CB -0.329 41.731 42.059 0.002 0.000 0.891 16 L HN 0.109 8.266 8.230 0.016 0.083 0.431 17 Q N -2.280 117.545 119.800 0.041 0.000 2.124 17 Q HA -0.464 3.869 4.340 -0.013 0.000 0.202 17 Q C 2.259 178.367 176.000 0.179 0.000 0.977 17 Q CA 3.572 59.423 55.803 0.079 0.000 0.850 17 Q CB -0.343 28.483 28.738 0.147 0.000 0.901 17 Q HN -0.176 8.047 8.270 0.043 0.073 0.429 18 E N 0.218 120.512 120.200 0.157 0.000 2.051 18 E HA -0.429 4.076 4.350 0.259 0.000 0.192 18 E C 1.959 178.656 176.600 0.162 0.000 0.991 18 E CA 3.073 59.577 56.400 0.173 0.000 0.799 18 E CB -0.245 29.505 29.700 0.084 0.000 0.748 18 E HN -0.294 8.052 8.360 0.106 0.078 0.449 19 Q N -0.545 119.304 119.800 0.083 0.000 2.096 19 Q HA -0.419 3.975 4.340 0.090 0.000 0.204 19 Q C 2.282 178.328 176.000 0.076 0.000 0.982 19 Q CA 3.508 59.355 55.803 0.073 0.000 0.850 19 Q CB -0.166 28.587 28.738 0.025 0.000 0.901 19 Q HN 0.351 8.542 8.270 0.055 0.112 0.422 20 N N -0.038 118.661 118.700 -0.002 0.000 2.025 20 N HA -0.373 4.308 4.740 -0.097 0.000 0.194 20 N C 2.541 177.972 175.510 -0.132 0.000 1.044 20 N CA 3.560 56.529 53.050 -0.134 0.000 0.851 20 N CB 0.190 38.485 38.487 -0.320 0.000 1.036 20 N HN 0.092 8.274 8.380 0.002 0.199 0.422 21 Y N -1.999 118.332 120.300 0.051 0.000 2.242 21 Y HA -0.246 4.317 4.550 0.021 0.000 0.291 21 Y C 2.367 178.295 175.900 0.048 0.000 1.137 21 Y CA 3.413 61.537 58.100 0.040 0.000 1.181 21 Y CB -0.350 38.132 38.460 0.037 0.000 0.989 21 Y HN -0.261 8.039 8.280 0.033 0.000 0.527 22 H N 0.852 120.007 119.070 0.141 0.000 2.293 22 H HA -0.333 4.273 4.556 0.083 0.000 0.300 22 H C 2.163 177.518 175.328 0.046 0.000 1.082 22 H CA 4.171 60.267 56.048 0.080 0.000 1.308 22 H CB 0.358 30.156 29.762 0.059 0.000 1.375 22 H HN 0.253 8.727 8.280 0.323 0.000 0.495 23 L N -1.090 120.207 121.223 0.124 0.000 2.083 23 L HA -0.432 3.944 4.340 0.060 0.000 0.209 23 L C 1.290 178.151 176.870 -0.016 0.000 1.083 23 L CA 3.369 58.238 54.840 0.050 0.000 0.752 23 L CB -0.242 41.850 42.059 0.055 0.000 0.899 23 L HN 0.655 8.877 8.230 0.184 0.118 0.433 24 E N -0.491 119.702 120.200 -0.011 0.000 2.038 24 E HA -0.492 3.845 4.350 -0.021 0.000 0.195 24 E C 2.453 179.038 176.600 -0.026 0.000 1.000 24 E CA 3.685 60.076 56.400 -0.015 0.000 0.803 24 E CB -0.356 29.345 29.700 0.001 0.000 0.750 24 E HN -0.126 8.231 8.360 0.006 0.007 0.448 25 N N -1.364 117.311 118.700 -0.042 0.000 2.270 25 N HA -0.238 4.480 4.740 -0.036 0.000 0.181 25 N C 2.344 177.786 175.510 -0.112 0.000 1.016 25 N CA 3.139 56.149 53.050 -0.068 0.000 0.870 25 N CB 0.017 38.460 38.487 -0.074 0.000 0.979 25 N HN -0.413 7.952 8.380 -0.026 0.000 0.431 26 E N 1.743 121.837 120.200 -0.176 0.000 2.031 26 E HA -0.239 4.006 4.350 -0.174 0.000 0.193 26 E C 2.309 178.868 176.600 -0.068 0.000 0.994 26 E CA 2.870 59.175 56.400 -0.159 0.000 0.800 26 E CB -0.155 29.445 29.700 -0.167 0.000 0.752 26 E HN 0.179 8.215 8.360 -0.202 0.203 0.447 27 V N -0.471 119.416 119.914 -0.046 0.000 2.667 27 V HA -0.342 3.766 4.120 -0.019 0.000 0.252 27 V C 1.014 177.094 176.094 -0.023 0.000 1.065 27 V CA 2.683 64.969 62.300 -0.024 0.000 1.083 27 V CB -0.282 31.532 31.823 -0.015 0.000 0.692 27 V HN 0.308 8.360 8.190 -0.049 0.108 0.468 28 A N 0.476 123.280 122.820 -0.028 0.000 1.858 28 A HA -0.356 3.955 4.320 -0.015 0.000 0.216 28 A C 1.615 179.186 177.584 -0.020 0.000 1.190 28 A CA 3.426 55.451 52.037 -0.021 0.000 0.617 28 A CB -1.023 17.966 19.000 -0.019 0.000 0.827 28 A HN -0.158 7.871 8.150 -0.036 0.099 0.443 29 R N -1.361 119.121 120.500 -0.029 0.000 2.115 29 R HA -0.263 4.066 4.340 -0.019 0.000 0.230 29 R C 2.133 178.422 176.300 -0.018 0.000 1.111 29 R CA 2.778 58.864 56.100 -0.024 0.000 0.976 29 R CB -0.056 30.224 30.300 -0.032 0.000 0.870 29 R HN -0.354 7.892 8.270 -0.040 0.000 0.445 30 L N -0.519 120.693 121.223 -0.019 0.000 1.970 30 L HA -0.369 3.966 4.340 -0.009 0.000 0.212 30 L C 1.198 178.063 176.870 -0.008 0.000 1.071 30 L CA 3.270 58.103 54.840 -0.012 0.000 0.751 30 L CB -0.043 42.009 42.059 -0.011 0.000 0.889 30 L HN 0.034 8.153 8.230 -0.025 0.095 0.432 31 K N -3.276 117.119 120.400 -0.009 0.000 2.365 31 K HA -0.334 3.983 4.320 -0.005 0.000 0.199 31 K C 2.088 178.684 176.600 -0.006 0.000 1.045 31 K CA 2.766 59.049 56.287 -0.007 0.000 0.962 31 K CB -0.510 31.986 32.500 -0.007 0.000 0.759 31 K HN 0.306 8.441 8.250 -0.011 0.109 0.469 32 K N -0.426 119.969 120.400 -0.008 0.000 2.062 32 K HA -0.213 4.104 4.320 -0.005 0.000 0.205 32 K C 2.551 179.147 176.600 -0.005 0.000 1.051 32 K CA 2.196 58.479 56.287 -0.006 0.000 0.941 32 K CB -0.417 32.078 32.500 -0.008 0.000 0.719 32 K HN -0.503 7.619 8.250 -0.010 0.122 0.440 33 L N -1.431 119.789 121.223 -0.006 0.000 2.005 33 L HA -0.198 4.140 4.340 -0.004 0.000 0.207 33 L C 1.452 178.320 176.870 -0.003 0.000 1.072 33 L CA 2.915 57.753 54.840 -0.004 0.000 0.744 33 L CB -0.041 42.015 42.059 -0.004 0.000 0.895 33 L HN -0.272 7.867 8.230 -0.007 0.086 0.433 34 V N -3.975 115.937 119.914 -0.003 0.000 2.788 34 V HA -0.096 4.023 4.120 -0.001 0.000 0.251 34 V C 1.318 177.410 176.094 -0.002 0.000 1.068 34 V CA 1.533 63.832 62.300 -0.002 0.000 1.090 34 V CB 0.582 32.404 31.823 -0.002 0.000 0.710 34 V HN -0.331 7.857 8.190 -0.004 0.000 0.467 35 G N -0.239 108.559 108.800 -0.003 0.000 2.454 35 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.214 35 G HA3 -0.144 3.928 3.960 -0.003 -0.113 0.214 35 G C -0.450 174.448 174.900 -0.002 0.000 1.217 35 G CA 0.784 45.882 45.100 -0.002 0.000 0.799 35 G HN -0.563 7.596 8.290 -0.003 0.129 0.538 36 E N 0.000 120.199 120.200 -0.002 0.000 2.317 36 E HA 0.193 4.542 4.350 -0.002 0.000 0.270 36 E C -1.376 175.222 176.600 -0.002 0.000 0.899 36 E CA -0.552 55.847 56.400 -0.002 0.000 0.814 36 E CB 0.961 30.660 29.700 -0.002 0.000 1.296 36 E HN -0.618 7.740 8.360 -0.003 0.000 0.404 37 R N 0.000 120.499 120.500 -0.002 0.000 0.000 37 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 37 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 37 R CB 0.000 30.299 30.300 -0.001 0.000 0.000 37 R HN 0.000 8.269 8.270 -0.001 0.000 0.000