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 2qbc_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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 2.492 122.900 120.400 0.013 0.000 2.316 2 K HA 0.262 4.582 4.320 0.000 0.000 0.289 2 K C -0.465 176.151 176.600 0.027 0.000 1.070 2 K CA -0.321 55.976 56.287 0.016 0.000 0.928 2 K CB 0.744 33.252 32.500 0.013 0.000 1.039 2 K HN 0.261 nan 8.250 nan 0.000 0.480 3 R N 1.612 122.133 120.500 0.035 0.000 2.801 3 R HA -0.003 4.337 4.340 0.000 0.000 0.273 3 R C 0.203 176.549 176.300 0.077 0.000 1.080 3 R CA 0.121 56.256 56.100 0.058 0.000 1.197 3 R CB 0.748 31.093 30.300 0.076 0.000 1.109 3 R HN 0.704 nan 8.270 nan 0.000 0.535 4 T N 1.870 116.483 114.554 0.098 0.000 3.855 4 T HA 0.359 4.709 4.350 0.000 0.000 0.306 4 T C -0.718 174.116 174.700 0.224 0.000 1.575 4 T CA -0.212 61.956 62.100 0.113 0.000 1.214 4 T CB -1.107 67.803 68.868 0.070 0.000 1.262 4 T HN 0.430 nan 8.240 nan 0.000 0.883 5 F N 2.950 122.902 119.950 0.004 0.000 3.764 5 F HA 0.222 4.749 4.527 0.000 0.000 0.411 5 F C -1.188 174.615 175.800 0.005 0.000 1.073 5 F CA -0.990 57.013 58.000 0.004 0.000 1.540 5 F CB 0.784 39.783 39.000 -0.002 0.000 2.372 5 F HN 0.111 nan 8.300 nan 0.000 0.816 6 Q N 6.230 125.983 119.800 -0.077 0.000 2.465 6 Q HA 0.319 4.659 4.340 0.000 0.000 0.237 6 Q C -2.176 173.654 176.000 -0.283 0.000 1.051 6 Q CA -1.867 53.814 55.803 -0.204 0.000 0.874 6 Q CB 0.799 29.496 28.738 -0.068 0.000 1.207 6 Q HN 0.387 nan 8.270 nan 0.000 0.508 7 P HA -0.014 nan 4.420 nan 0.000 0.264 7 P C -0.453 176.760 177.300 -0.145 0.000 1.183 7 P CA 0.203 63.067 63.100 -0.392 0.000 0.763 7 P CB 0.803 32.225 31.700 -0.462 0.000 0.807 8 S N 2.332 118.003 115.700 -0.047 0.000 2.609 8 S HA 0.095 4.565 4.470 0.000 0.000 0.250 8 S C 0.526 175.141 174.600 0.026 0.000 1.112 8 S CA -0.718 57.477 58.200 -0.008 0.000 1.102 8 S CB 0.761 63.967 63.200 0.009 0.000 1.124 8 S HN 0.220 nan 8.310 nan 0.000 0.460 9 V N 6.299 126.223 119.914 0.017 0.000 2.453 9 V HA -0.120 4.000 4.120 0.000 0.000 0.252 9 V C 1.850 177.969 176.094 0.042 0.000 1.068 9 V CA 2.548 64.868 62.300 0.033 0.000 1.070 9 V CB -0.564 31.271 31.823 0.020 0.000 0.664 9 V HN 0.886 nan 8.190 nan 0.000 0.461 10 L N -0.573 120.670 121.223 0.033 0.000 1.982 10 L HA -0.151 4.189 4.340 0.000 0.000 0.206 10 L C 2.718 179.615 176.870 0.045 0.000 1.078 10 L CA 2.142 57.002 54.840 0.033 0.000 0.749 10 L CB -0.497 41.575 42.059 0.022 0.000 0.894 10 L HN 0.252 nan 8.230 nan 0.000 0.436 11 K N -0.417 120.011 120.400 0.047 0.000 2.034 11 K HA -0.316 4.004 4.320 0.000 0.000 0.214 11 K C 2.149 178.806 176.600 0.094 0.000 1.051 11 K CA 2.177 58.499 56.287 0.058 0.000 0.931 11 K CB -0.410 32.129 32.500 0.064 0.000 0.715 11 K HN 0.274 nan 8.250 nan 0.000 0.446 12 R N 1.406 121.987 120.500 0.135 0.000 2.115 12 R HA -0.225 4.115 4.340 0.000 0.000 0.239 12 R C 1.868 178.286 176.300 0.196 0.000 1.133 12 R CA 2.390 58.619 56.100 0.216 0.000 0.935 12 R CB -0.399 30.000 30.300 0.165 0.000 0.853 12 R HN 0.337 nan 8.270 nan 0.000 0.433 13 N N -0.222 118.550 118.700 0.120 0.000 2.061 13 N HA -0.216 4.524 4.740 0.000 0.000 0.193 13 N C 1.604 177.157 175.510 0.070 0.000 1.030 13 N CA 1.737 54.845 53.050 0.097 0.000 0.856 13 N CB -0.157 38.373 38.487 0.071 0.000 1.023 13 N HN 0.420 nan 8.380 nan 0.000 0.424 14 R N -0.120 120.406 120.500 0.043 0.000 2.313 14 R HA 0.245 4.585 4.340 0.000 0.000 0.199 14 R C 1.091 177.363 176.300 -0.046 0.000 0.958 14 R CA 0.506 56.610 56.100 0.007 0.000 1.047 14 R CB 0.313 30.617 30.300 0.006 0.000 0.955 14 R HN -0.002 nan 8.270 nan 0.000 0.481 15 S N -0.031 115.624 115.700 -0.076 0.000 2.545 15 S HA 0.090 4.560 4.470 0.000 0.000 0.232 15 S C -0.036 174.206 174.600 -0.596 0.000 1.070 15 S CA 0.027 58.031 58.200 -0.327 0.000 0.923 15 S CB 0.327 63.323 63.200 -0.340 0.000 0.806 15 S HN 0.535 nan 8.310 nan 0.000 0.506 16 H N 0.296 119.383 119.070 0.028 0.000 2.790 16 H HA 0.493 5.049 4.556 0.000 0.000 0.232 16 H C 0.381 175.734 175.328 0.041 0.000 1.313 16 H CA -0.415 55.648 56.048 0.025 0.000 1.011 16 H CB 0.069 29.846 29.762 0.027 0.000 2.105 16 H HN 0.266 nan 8.280 nan 0.000 0.580 17 G N -0.930 107.933 108.800 0.106 0.000 2.502 17 G HA2 0.220 4.180 3.960 0.000 0.000 0.305 17 G HA3 0.220 4.180 3.960 0.000 0.000 0.305 17 G C 0.397 175.372 174.900 0.126 0.000 1.190 17 G CA -0.645 44.530 45.100 0.126 0.000 0.933 17 G HN 0.325 nan 8.290 nan 0.000 0.503 18 F N 0.338 120.306 119.950 0.029 0.000 2.046 18 F HA -0.094 4.433 4.527 0.000 0.000 0.297 18 F C 2.937 178.744 175.800 0.013 0.000 1.123 18 F CA 1.765 59.777 58.000 0.020 0.000 1.199 18 F CB 0.102 39.112 39.000 0.017 0.000 0.972 18 F HN 0.386 nan 8.300 nan 0.000 0.474 19 R N 0.050 120.662 120.500 0.187 0.000 2.127 19 R HA -0.163 4.177 4.340 0.000 0.000 0.238 19 R C 2.358 178.634 176.300 -0.040 0.000 1.134 19 R CA 1.079 57.216 56.100 0.062 0.000 0.975 19 R CB -0.762 29.605 30.300 0.112 0.000 0.865 19 R HN 0.434 nan 8.270 nan 0.000 0.447 20 A N 0.763 123.569 122.820 -0.022 0.000 1.930 20 A HA -0.167 4.153 4.320 0.000 0.000 0.217 20 A C 2.098 179.628 177.584 -0.090 0.000 1.175 20 A CA 1.258 53.267 52.037 -0.046 0.000 0.627 20 A CB -0.256 18.724 19.000 -0.034 0.000 0.815 20 A HN 0.134 nan 8.150 nan 0.000 0.443 21 R N -1.234 119.186 120.500 -0.133 0.000 2.062 21 R HA 0.120 4.460 4.340 0.000 0.000 0.229 21 R C 1.148 177.314 176.300 -0.224 0.000 1.128 21 R CA 1.000 56.998 56.100 -0.171 0.000 0.960 21 R CB -0.172 30.007 30.300 -0.203 0.000 0.855 21 R HN 0.327 nan 8.270 nan 0.000 0.432 22 M N 0.274 119.667 119.600 -0.345 0.000 3.201 22 M HA 0.098 4.578 4.480 0.000 0.000 0.194 22 M C 0.285 176.496 176.300 -0.148 0.000 1.313 22 M CA 0.352 55.473 55.300 -0.299 0.000 1.332 22 M CB 0.023 32.370 32.600 -0.422 0.000 1.542 22 M HN 0.236 nan 8.290 nan 0.000 0.428 23 A N -0.810 121.942 122.820 -0.114 0.000 2.377 23 A HA 0.197 4.517 4.320 0.000 0.000 0.209 23 A C 0.877 178.427 177.584 -0.057 0.000 1.359 23 A CA 0.378 52.374 52.037 -0.069 0.000 1.026 23 A CB 0.532 19.498 19.000 -0.057 0.000 1.224 23 A HN 0.434 nan 8.150 nan 0.000 0.528 24 T N -3.220 111.295 114.554 -0.065 0.000 2.901 24 T HA 0.494 4.844 4.350 0.000 0.000 0.293 24 T C 0.645 175.315 174.700 -0.050 0.000 1.084 24 T CA 0.050 62.120 62.100 -0.050 0.000 1.008 24 T CB 2.016 70.856 68.868 -0.046 0.000 1.170 24 T HN 0.003 nan 8.240 nan 0.000 0.509 25 K N 1.765 122.143 120.400 -0.037 0.000 1.977 25 K HA -0.124 4.196 4.320 0.000 0.000 0.218 25 K C 1.712 178.291 176.600 -0.035 0.000 1.051 25 K CA 2.659 58.926 56.287 -0.033 0.000 0.953 25 K CB -0.984 31.502 32.500 -0.024 0.000 0.727 25 K HN 0.745 nan 8.250 nan 0.000 0.445 26 N N -0.480 118.201 118.700 -0.031 0.000 2.519 26 N HA -0.023 4.717 4.740 0.000 0.000 0.186 26 N C 1.502 176.990 175.510 -0.038 0.000 1.062 26 N CA 0.902 53.935 53.050 -0.029 0.000 0.910 26 N CB -0.176 38.297 38.487 -0.022 0.000 0.958 26 N HN 0.424 nan 8.380 nan 0.000 0.445 27 G N 1.232 110.002 108.800 -0.051 0.000 2.424 27 G HA2 -0.191 3.769 3.960 0.000 0.000 0.214 27 G HA3 -0.191 3.769 3.960 0.000 0.000 0.214 27 G C 1.495 176.341 174.900 -0.091 0.000 1.202 27 G CA 0.153 45.210 45.100 -0.071 0.000 0.793 27 G HN 0.219 nan 8.290 nan 0.000 0.534 28 R N 0.154 120.594 120.500 -0.099 0.000 2.235 28 R HA 0.044 4.384 4.340 0.000 0.000 0.213 28 R C 2.402 178.663 176.300 -0.064 0.000 1.059 28 R CA 0.753 56.787 56.100 -0.109 0.000 0.997 28 R CB -0.154 30.087 30.300 -0.098 0.000 0.884 28 R HN 0.418 nan 8.270 nan 0.000 0.462 29 Q N 0.767 120.538 119.800 -0.047 0.000 2.472 29 Q HA -0.026 4.314 4.340 0.000 0.000 0.208 29 Q C 1.388 177.374 176.000 -0.023 0.000 0.958 29 Q CA 0.440 56.226 55.803 -0.029 0.000 0.932 29 Q CB 0.475 29.199 28.738 -0.024 0.000 1.007 29 Q HN 0.180 nan 8.270 nan 0.000 0.508 30 V N 0.014 119.909 119.914 -0.032 0.000 2.403 30 V HA -0.170 3.950 4.120 0.000 0.000 0.239 30 V C 2.049 178.136 176.094 -0.012 0.000 1.041 30 V CA 0.932 63.220 62.300 -0.019 0.000 1.051 30 V CB -0.301 31.509 31.823 -0.021 0.000 0.704 30 V HN 0.361 nan 8.190 nan 0.000 0.472 31 L N 0.634 121.841 121.223 -0.027 0.000 2.129 31 L HA -0.209 4.131 4.340 0.000 0.000 0.212 31 L C 2.672 179.552 176.870 0.017 0.000 1.087 31 L CA 1.685 56.526 54.840 0.001 0.000 0.757 31 L CB -0.958 41.083 42.059 -0.030 0.000 0.896 31 L HN 0.387 nan 8.230 nan 0.000 0.434 32 A N 0.187 123.008 122.820 0.001 0.000 1.873 32 A HA -0.207 4.113 4.320 0.000 0.000 0.215 32 A C 2.427 180.016 177.584 0.010 0.000 1.186 32 A CA 1.578 53.620 52.037 0.008 0.000 0.616 32 A CB -0.454 18.546 19.000 -0.001 0.000 0.823 32 A HN 0.268 nan 8.150 nan 0.000 0.442 33 R N -0.578 119.925 120.500 0.005 0.000 2.081 33 R HA -0.081 4.259 4.340 0.000 0.000 0.235 33 R C 2.499 178.805 176.300 0.011 0.000 1.131 33 R CA 1.824 57.928 56.100 0.006 0.000 0.960 33 R CB -0.215 30.086 30.300 0.002 0.000 0.856 33 R HN 0.537 nan 8.270 nan 0.000 0.436 34 R N -0.646 119.864 120.500 0.016 0.000 2.075 34 R HA -0.044 4.296 4.340 0.000 0.000 0.232 34 R C 2.375 178.691 176.300 0.026 0.000 1.126 34 R CA 1.301 57.415 56.100 0.022 0.000 0.963 34 R CB -0.219 30.099 30.300 0.031 0.000 0.858 34 R HN 0.133 nan 8.270 nan 0.000 0.435 35 R N 0.459 120.978 120.500 0.032 0.000 2.091 35 R HA -0.129 4.211 4.340 0.000 0.000 0.238 35 R C 2.354 178.668 176.300 0.023 0.000 1.136 35 R CA 1.530 57.651 56.100 0.034 0.000 0.959 35 R CB -0.374 29.951 30.300 0.041 0.000 0.856 35 R HN 0.228 nan 8.270 nan 0.000 0.437 36 A N 1.288 124.119 122.820 0.018 0.000 1.851 36 A HA -0.253 4.067 4.320 0.000 0.000 0.216 36 A C 1.982 179.573 177.584 0.011 0.000 1.195 36 A CA 1.741 53.786 52.037 0.013 0.000 0.622 36 A CB -0.536 18.470 19.000 0.009 0.000 0.831 36 A HN 0.267 nan 8.150 nan 0.000 0.444 37 K N -0.590 119.816 120.400 0.011 0.000 2.520 37 K HA -0.006 4.314 4.320 0.000 0.000 0.197 37 K C 0.782 177.388 176.600 0.011 0.000 1.043 37 K CA 0.760 57.052 56.287 0.009 0.000 0.944 37 K CB -0.713 31.792 32.500 0.008 0.000 0.770 37 K HN 0.902 nan 8.250 nan 0.000 0.480 38 G N 1.886 110.694 108.800 0.014 0.000 2.367 38 G HA2 -0.280 3.680 3.960 0.000 0.000 0.295 38 G HA3 -0.280 3.680 3.960 0.000 0.000 0.295 38 G C -0.416 174.493 174.900 0.014 0.000 1.019 38 G CA 0.415 45.524 45.100 0.014 0.000 1.224 38 G HN 0.310 nan 8.290 nan 0.000 0.510 39 R N -0.085 120.426 120.500 0.018 0.000 2.531 39 R HA 0.729 5.069 4.340 0.000 0.000 0.273 39 R C 1.668 177.979 176.300 0.018 0.000 1.070 39 R CA 0.637 56.747 56.100 0.017 0.000 1.112 39 R CB 0.581 30.894 30.300 0.021 0.000 1.049 39 R HN 0.598 nan 8.270 nan 0.000 0.508 40 A N 3.173 126.001 122.820 0.013 0.000 1.832 40 A HA 0.036 4.356 4.320 0.000 0.000 0.214 40 A C 0.324 177.917 177.584 0.015 0.000 1.204 40 A CA 1.043 53.087 52.037 0.011 0.000 0.606 40 A CB -0.166 18.838 19.000 0.007 0.000 0.849 40 A HN 0.539 nan 8.150 nan 0.000 0.445 41 R N 0.529 121.040 120.500 0.018 0.000 2.198 41 R HA 0.326 4.666 4.340 0.000 0.000 0.339 41 R C 0.853 177.177 176.300 0.040 0.000 1.020 41 R CA -0.453 55.661 56.100 0.024 0.000 0.864 41 R CB 0.918 31.230 30.300 0.020 0.000 1.105 41 R HN 0.353 nan 8.270 nan 0.000 0.463 42 L N 1.655 122.913 121.223 0.058 0.000 1.961 42 L HA -0.054 4.286 4.340 0.000 0.000 0.210 42 L C 0.480 177.414 176.870 0.106 0.000 1.072 42 L CA 2.162 57.058 54.840 0.093 0.000 0.749 42 L CB -0.222 41.925 42.059 0.146 0.000 0.889 42 L HN 0.738 nan 8.230 nan 0.000 0.432 43 T N -3.838 110.794 114.554 0.130 0.000 3.578 43 T HA 0.353 4.703 4.350 0.000 0.000 0.329 43 T C -0.263 174.509 174.700 0.121 0.000 0.913 43 T CA -0.656 61.521 62.100 0.130 0.000 1.029 43 T CB 1.021 69.989 68.868 0.167 0.000 1.045 43 T HN -0.109 nan 8.240 nan 0.000 0.460 44 V N 3.059 123.023 119.914 0.083 0.000 5.868 44 V HA -0.298 3.822 4.120 0.000 0.000 0.152 44 V C 2.158 178.295 176.094 0.071 0.000 0.726 44 V CA 1.235 63.578 62.300 0.071 0.000 0.519 44 V CB -2.689 29.187 31.823 0.088 0.000 0.388 44 V HN 1.221 nan 8.190 nan 0.000 0.380 45 S N 1.215 116.943 115.700 0.048 0.000 2.462 45 S HA -0.061 4.409 4.470 0.000 0.000 0.219 45 S C 0.712 175.328 174.600 0.027 0.000 1.048 45 S CA 1.684 59.901 58.200 0.027 0.000 1.119 45 S CB 0.170 63.376 63.200 0.010 0.000 1.100 45 S HN 0.831 nan 8.310 nan 0.000 0.411 46 K N 0.000 120.413 120.400 0.022 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.300 56.287 0.022 0.000 0.838 46 K CB 0.000 32.507 32.500 0.011 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543