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 2z4n_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.514 122.923 120.400 0.014 0.000 2.477 2 K HA -0.041 4.279 4.320 0.000 0.000 0.275 2 K C -0.255 176.362 176.600 0.028 0.000 1.054 2 K CA 0.451 56.749 56.287 0.018 0.000 1.135 2 K CB 0.422 32.932 32.500 0.017 0.000 0.854 2 K HN 0.288 nan 8.250 nan 0.000 0.484 3 R N 1.268 121.790 120.500 0.036 0.000 2.783 3 R HA 0.014 4.354 4.340 0.000 0.000 0.276 3 R C 0.486 176.831 176.300 0.074 0.000 1.223 3 R CA 0.208 56.341 56.100 0.055 0.000 1.173 3 R CB 0.527 30.869 30.300 0.071 0.000 1.157 3 R HN 0.639 nan 8.270 nan 0.000 0.600 4 T N 1.010 115.622 114.554 0.097 0.000 3.243 4 T HA 0.389 4.739 4.350 0.000 0.000 0.245 4 T C -0.877 173.947 174.700 0.206 0.000 1.263 4 T CA -0.264 61.899 62.100 0.106 0.000 1.228 4 T CB -0.960 67.941 68.868 0.055 0.000 1.097 4 T HN 0.393 nan 8.240 nan 0.000 0.628 5 F N 2.426 122.378 119.950 0.003 0.000 3.667 5 F HA 0.255 4.782 4.527 0.000 0.000 0.396 5 F C -1.250 174.552 175.800 0.004 0.000 1.173 5 F CA -0.967 57.034 58.000 0.002 0.000 1.453 5 F CB 1.001 40.000 39.000 -0.003 0.000 2.117 5 F HN 0.084 nan 8.300 nan 0.000 0.789 6 Q N 6.671 126.533 119.800 0.103 0.000 2.506 6 Q HA 0.312 4.652 4.340 0.000 0.000 0.242 6 Q C -2.179 173.753 176.000 -0.113 0.000 1.060 6 Q CA -1.716 54.043 55.803 -0.073 0.000 0.826 6 Q CB 1.053 29.792 28.738 0.001 0.000 1.169 6 Q HN 0.421 nan 8.270 nan 0.000 0.521 7 P HA 0.016 nan 4.420 nan 0.000 0.269 7 P C -0.321 176.932 177.300 -0.079 0.000 1.211 7 P CA 0.131 63.085 63.100 -0.243 0.000 0.781 7 P CB 0.818 32.277 31.700 -0.400 0.000 0.877 8 S N 1.256 116.949 115.700 -0.012 0.000 2.465 8 S HA 0.052 4.522 4.470 0.000 0.000 0.186 8 S C 0.454 175.074 174.600 0.034 0.000 0.839 8 S CA -0.346 57.859 58.200 0.009 0.000 1.037 8 S CB -0.189 63.025 63.200 0.023 0.000 1.407 8 S HN 0.264 nan 8.310 nan 0.000 0.396 9 V N 5.841 125.769 119.914 0.023 0.000 2.252 9 V HA -0.209 3.911 4.120 0.000 0.000 0.255 9 V C 2.178 178.299 176.094 0.046 0.000 1.071 9 V CA 2.750 65.072 62.300 0.036 0.000 1.050 9 V CB -0.629 31.207 31.823 0.022 0.000 0.654 9 V HN 0.886 nan 8.190 nan 0.000 0.448 10 L N -0.289 120.955 121.223 0.035 0.000 1.997 10 L HA -0.272 4.068 4.340 0.000 0.000 0.216 10 L C 2.589 179.487 176.870 0.047 0.000 1.074 10 L CA 2.963 57.824 54.840 0.035 0.000 0.763 10 L CB -1.020 41.054 42.059 0.025 0.000 0.890 10 L HN 0.460 nan 8.230 nan 0.000 0.434 11 K N -0.690 119.742 120.400 0.054 0.000 2.001 11 K HA -0.204 4.116 4.320 0.000 0.000 0.208 11 K C 2.077 178.742 176.600 0.108 0.000 1.048 11 K CA 1.426 57.754 56.287 0.067 0.000 0.932 11 K CB -0.327 32.215 32.500 0.070 0.000 0.715 11 K HN 0.249 nan 8.250 nan 0.000 0.437 12 R N 1.571 122.151 120.500 0.134 0.000 2.140 12 R HA -0.238 4.102 4.340 0.000 0.000 0.250 12 R C 1.531 177.954 176.300 0.206 0.000 1.150 12 R CA 2.219 58.435 56.100 0.193 0.000 0.966 12 R CB -0.290 30.095 30.300 0.141 0.000 0.869 12 R HN 0.342 nan 8.270 nan 0.000 0.445 13 N N -0.108 118.669 118.700 0.128 0.000 2.081 13 N HA -0.167 4.573 4.740 0.000 0.000 0.191 13 N C 1.628 177.190 175.510 0.087 0.000 1.053 13 N CA 1.234 54.350 53.050 0.110 0.000 0.846 13 N CB -0.238 38.297 38.487 0.080 0.000 1.032 13 N HN 0.322 nan 8.380 nan 0.000 0.431 14 R N 0.917 121.450 120.500 0.054 0.000 2.417 14 R HA 0.038 4.378 4.340 0.000 0.000 0.220 14 R C 1.216 177.501 176.300 -0.025 0.000 1.128 14 R CA 1.046 57.157 56.100 0.019 0.000 1.048 14 R CB -0.140 30.169 30.300 0.014 0.000 0.835 14 R HN 0.084 nan 8.270 nan 0.000 0.483 15 S N -0.036 115.644 115.700 -0.034 0.000 2.517 15 S HA 0.053 4.523 4.470 0.000 0.000 0.228 15 S C 0.108 174.435 174.600 -0.456 0.000 1.060 15 S CA 0.298 58.348 58.200 -0.250 0.000 0.937 15 S CB 0.238 63.296 63.200 -0.236 0.000 0.840 15 S HN 0.591 nan 8.310 nan 0.000 0.546 16 H N 0.372 119.458 119.070 0.026 0.000 2.676 16 H HA 0.524 5.080 4.556 0.000 0.000 0.238 16 H C 0.276 175.629 175.328 0.042 0.000 1.276 16 H CA -0.516 55.547 56.048 0.024 0.000 0.983 16 H CB -0.000 29.776 29.762 0.023 0.000 2.000 16 H HN 0.278 nan 8.280 nan 0.000 0.584 17 G N -0.586 108.288 108.800 0.123 0.000 2.367 17 G HA2 0.202 4.162 3.960 0.000 0.000 0.314 17 G HA3 0.202 4.162 3.960 0.000 0.000 0.314 17 G C 0.491 175.473 174.900 0.137 0.000 1.130 17 G CA -0.678 44.504 45.100 0.137 0.000 0.864 17 G HN 0.389 nan 8.290 nan 0.000 0.486 18 F N 1.600 121.570 119.950 0.033 0.000 2.176 18 F HA -0.221 4.306 4.527 0.000 0.000 0.301 18 F C 2.541 178.351 175.800 0.015 0.000 1.071 18 F CA 1.843 59.856 58.000 0.023 0.000 1.289 18 F CB 0.276 39.288 39.000 0.019 0.000 1.028 18 F HN 0.407 nan 8.300 nan 0.000 0.494 19 R N 0.504 121.108 120.500 0.173 0.000 2.070 19 R HA -0.067 4.273 4.340 0.000 0.000 0.227 19 R C 2.418 178.693 176.300 -0.042 0.000 1.147 19 R CA 1.446 57.590 56.100 0.075 0.000 0.924 19 R CB -1.339 29.023 30.300 0.105 0.000 0.827 19 R HN 0.352 nan 8.270 nan 0.000 0.431 20 A N 0.731 123.540 122.820 -0.020 0.000 2.186 20 A HA -0.181 4.139 4.320 0.000 0.000 0.219 20 A C 2.154 179.687 177.584 -0.085 0.000 1.159 20 A CA 1.492 53.501 52.037 -0.047 0.000 0.680 20 A CB -0.373 18.602 19.000 -0.040 0.000 0.787 20 A HN 0.261 nan 8.150 nan 0.000 0.467 21 R N -0.986 119.442 120.500 -0.120 0.000 2.055 21 R HA 0.123 4.463 4.340 0.000 0.000 0.226 21 R C 1.624 177.783 176.300 -0.235 0.000 1.135 21 R CA 1.188 57.187 56.100 -0.167 0.000 0.959 21 R CB -0.207 29.974 30.300 -0.197 0.000 0.854 21 R HN 0.351 nan 8.270 nan 0.000 0.431 22 M N 0.489 119.869 119.600 -0.366 0.000 2.704 22 M HA 0.089 4.569 4.480 0.000 0.000 0.215 22 M C 0.812 177.012 176.300 -0.166 0.000 1.156 22 M CA 0.402 55.504 55.300 -0.329 0.000 1.002 22 M CB 0.190 32.513 32.600 -0.462 0.000 1.781 22 M HN 0.341 nan 8.290 nan 0.000 0.486 23 A N -0.400 122.344 122.820 -0.127 0.000 2.140 23 A HA 0.102 4.422 4.320 0.000 0.000 0.209 23 A C 1.147 178.693 177.584 -0.064 0.000 1.181 23 A CA 0.591 52.582 52.037 -0.077 0.000 0.824 23 A CB 0.135 19.098 19.000 -0.061 0.000 0.879 23 A HN 0.443 nan 8.150 nan 0.000 0.480 24 T N -3.512 110.999 114.554 -0.072 0.000 2.932 24 T HA 0.492 4.842 4.350 0.000 0.000 0.289 24 T C 0.652 175.319 174.700 -0.054 0.000 1.039 24 T CA -0.083 61.984 62.100 -0.055 0.000 1.024 24 T CB 2.065 70.903 68.868 -0.050 0.000 1.090 24 T HN 0.065 nan 8.240 nan 0.000 0.496 25 K N 1.957 122.332 120.400 -0.041 0.000 1.969 25 K HA -0.138 4.182 4.320 0.000 0.000 0.216 25 K C 1.561 178.139 176.600 -0.037 0.000 1.048 25 K CA 2.345 58.611 56.287 -0.035 0.000 0.948 25 K CB -1.041 31.444 32.500 -0.026 0.000 0.726 25 K HN 0.673 nan 8.250 nan 0.000 0.442 26 N N -0.129 118.551 118.700 -0.032 0.000 2.573 26 N HA 0.011 4.751 4.740 0.000 0.000 0.187 26 N C 1.382 176.870 175.510 -0.037 0.000 1.107 26 N CA 0.944 53.977 53.050 -0.029 0.000 0.918 26 N CB -0.218 38.256 38.487 -0.023 0.000 0.966 26 N HN 0.466 nan 8.380 nan 0.000 0.448 27 G N 0.906 109.675 108.800 -0.051 0.000 2.425 27 G HA2 -0.180 3.780 3.960 0.000 0.000 0.213 27 G HA3 -0.180 3.780 3.960 0.000 0.000 0.213 27 G C 1.454 176.303 174.900 -0.084 0.000 1.201 27 G CA 0.027 45.086 45.100 -0.068 0.000 0.799 27 G HN 0.198 nan 8.290 nan 0.000 0.534 28 R N 0.295 120.738 120.500 -0.096 0.000 2.303 28 R HA -0.027 4.313 4.340 0.000 0.000 0.225 28 R C 2.631 178.897 176.300 -0.057 0.000 1.114 28 R CA 0.907 56.946 56.100 -0.101 0.000 1.007 28 R CB -0.099 30.147 30.300 -0.089 0.000 0.861 28 R HN 0.474 nan 8.270 nan 0.000 0.471 29 Q N -0.203 119.572 119.800 -0.042 0.000 2.123 29 Q HA -0.055 4.285 4.340 0.000 0.000 0.196 29 Q C 2.236 178.225 176.000 -0.018 0.000 0.958 29 Q CA 1.039 56.828 55.803 -0.024 0.000 0.841 29 Q CB 0.129 28.855 28.738 -0.020 0.000 0.915 29 Q HN 0.169 nan 8.270 nan 0.000 0.455 30 V N 1.824 121.724 119.914 -0.022 0.000 2.282 30 V HA -0.309 3.811 4.120 0.000 0.000 0.249 30 V C 2.325 178.418 176.094 -0.002 0.000 1.057 30 V CA 1.711 64.005 62.300 -0.010 0.000 1.032 30 V CB -0.650 31.166 31.823 -0.012 0.000 0.645 30 V HN 0.302 nan 8.190 nan 0.000 0.447 31 L N -0.188 121.028 121.223 -0.012 0.000 1.948 31 L HA -0.160 4.179 4.340 0.000 0.000 0.212 31 L C 2.808 179.693 176.870 0.026 0.000 1.074 31 L CA 1.754 56.603 54.840 0.015 0.000 0.753 31 L CB -1.012 41.042 42.059 -0.009 0.000 0.888 31 L HN 0.345 nan 8.230 nan 0.000 0.432 32 A N -0.119 122.710 122.820 0.014 0.000 1.971 32 A HA -0.344 3.976 4.320 0.000 0.000 0.222 32 A C 2.265 179.858 177.584 0.016 0.000 1.182 32 A CA 2.371 54.419 52.037 0.018 0.000 0.649 32 A CB -0.678 18.326 19.000 0.007 0.000 0.818 32 A HN 0.330 nan 8.150 nan 0.000 0.458 33 R N -0.420 120.087 120.500 0.011 0.000 2.097 33 R HA -0.136 4.204 4.340 0.000 0.000 0.236 33 R C 2.422 178.731 176.300 0.015 0.000 1.135 33 R CA 2.276 58.382 56.100 0.010 0.000 0.934 33 R CB -0.372 29.932 30.300 0.007 0.000 0.846 33 R HN 0.641 nan 8.270 nan 0.000 0.431 34 R N -0.881 119.631 120.500 0.021 0.000 2.066 34 R HA -0.023 4.317 4.340 0.000 0.000 0.232 34 R C 2.462 178.779 176.300 0.028 0.000 1.131 34 R CA 1.501 57.617 56.100 0.025 0.000 0.955 34 R CB -0.352 29.969 30.300 0.034 0.000 0.851 34 R HN 0.133 nan 8.270 nan 0.000 0.432 35 R N 0.425 120.947 120.500 0.036 0.000 2.133 35 R HA -0.203 4.137 4.340 0.000 0.000 0.247 35 R C 2.141 178.456 176.300 0.025 0.000 1.151 35 R CA 1.737 57.859 56.100 0.037 0.000 0.971 35 R CB -0.214 30.113 30.300 0.046 0.000 0.866 35 R HN 0.284 nan 8.270 nan 0.000 0.447 36 A N 0.315 123.147 122.820 0.020 0.000 1.874 36 A HA -0.111 4.209 4.320 0.000 0.000 0.214 36 A C 1.869 179.461 177.584 0.013 0.000 1.189 36 A CA 1.050 53.095 52.037 0.015 0.000 0.615 36 A CB -0.278 18.729 19.000 0.012 0.000 0.830 36 A HN 0.203 nan 8.150 nan 0.000 0.443 37 K N -0.327 120.081 120.400 0.013 0.000 2.574 37 K HA 0.044 4.364 4.320 0.000 0.000 0.193 37 K C 0.707 177.314 176.600 0.012 0.000 1.035 37 K CA 0.572 56.866 56.287 0.011 0.000 0.982 37 K CB -0.653 31.853 32.500 0.010 0.000 0.795 37 K HN 0.672 nan 8.250 nan 0.000 0.491 38 G N 2.190 110.999 108.800 0.014 0.000 2.359 38 G HA2 -0.295 3.665 3.960 0.000 0.000 0.298 38 G HA3 -0.295 3.665 3.960 0.000 0.000 0.298 38 G C -0.277 174.631 174.900 0.014 0.000 1.030 38 G CA 0.392 45.501 45.100 0.014 0.000 1.149 38 G HN 0.312 nan 8.290 nan 0.000 0.512 39 R N -0.248 120.263 120.500 0.019 0.000 2.641 39 R HA 0.641 4.981 4.340 0.000 0.000 0.269 39 R C 1.696 178.006 176.300 0.018 0.000 1.074 39 R CA 0.854 56.965 56.100 0.019 0.000 1.133 39 R CB 0.421 30.736 30.300 0.025 0.000 1.029 39 R HN 0.576 nan 8.270 nan 0.000 0.488 40 A N 3.675 126.503 122.820 0.014 0.000 1.824 40 A HA 0.013 4.333 4.320 0.000 0.000 0.215 40 A C 0.158 177.750 177.584 0.013 0.000 1.244 40 A CA 1.033 53.077 52.037 0.011 0.000 0.604 40 A CB -0.239 18.766 19.000 0.007 0.000 0.900 40 A HN 0.605 nan 8.150 nan 0.000 0.455 41 R N 0.679 121.188 120.500 0.016 0.000 2.230 41 R HA 0.322 4.662 4.340 0.000 0.000 0.337 41 R C 0.687 177.010 176.300 0.038 0.000 1.063 41 R CA -0.540 55.572 56.100 0.020 0.000 0.935 41 R CB 0.723 31.034 30.300 0.017 0.000 1.121 41 R HN 0.357 nan 8.270 nan 0.000 0.486 42 L N 1.310 122.565 121.223 0.053 0.000 1.987 42 L HA -0.215 4.125 4.340 0.000 0.000 0.230 42 L C 0.892 177.823 176.870 0.103 0.000 1.089 42 L CA 2.190 57.086 54.840 0.093 0.000 0.802 42 L CB -0.742 41.410 42.059 0.155 0.000 0.905 42 L HN 0.705 nan 8.230 nan 0.000 0.441 43 T N -4.322 110.307 114.554 0.125 0.000 3.509 43 T HA 0.433 4.783 4.350 0.000 0.000 0.330 43 T C -0.192 174.576 174.700 0.112 0.000 0.851 43 T CA -0.653 61.521 62.100 0.122 0.000 1.057 43 T CB 1.098 70.061 68.868 0.157 0.000 1.023 43 T HN -0.039 nan 8.240 nan 0.000 0.470 44 V N 2.447 122.405 119.914 0.073 0.000 5.771 44 V HA -0.309 3.811 4.120 0.000 0.000 0.180 44 V C 2.211 178.343 176.094 0.064 0.000 0.710 44 V CA 1.136 63.473 62.300 0.062 0.000 0.522 44 V CB -2.947 28.918 31.823 0.070 0.000 0.231 44 V HN 1.197 nan 8.190 nan 0.000 0.424 45 S N 0.764 116.489 115.700 0.042 0.000 2.482 45 S HA -0.177 4.293 4.470 0.000 0.000 0.226 45 S C 0.886 175.497 174.600 0.019 0.000 1.048 45 S CA 1.594 59.804 58.200 0.017 0.000 1.158 45 S CB 0.031 63.226 63.200 -0.009 0.000 1.130 45 S HN 0.714 nan 8.310 nan 0.000 0.413 46 K N 0.000 120.408 120.400 0.013 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.295 56.287 0.014 0.000 0.838 46 K CB 0.000 32.502 32.500 0.003 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543