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 2qba_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 2.463 122.871 120.400 0.013 0.000 2.312 2 K HA 0.263 4.583 4.320 -0.000 0.000 0.287 2 K C -0.487 176.129 176.600 0.027 0.000 1.062 2 K CA -0.317 55.980 56.287 0.016 0.000 0.934 2 K CB 0.754 33.261 32.500 0.013 0.000 1.027 2 K HN 0.260 nan 8.250 nan 0.000 0.478 3 R N 1.612 122.133 120.500 0.035 0.000 2.801 3 R HA 0.006 4.346 4.340 -0.000 0.000 0.273 3 R C 0.181 176.528 176.300 0.078 0.000 1.080 3 R CA 0.083 56.217 56.100 0.058 0.000 1.197 3 R CB 0.828 31.174 30.300 0.075 0.000 1.109 3 R HN 0.694 nan 8.270 nan 0.000 0.535 4 T N 1.966 116.579 114.554 0.098 0.000 3.855 4 T HA 0.355 4.705 4.350 -0.000 0.000 0.306 4 T C -0.728 174.106 174.700 0.224 0.000 1.575 4 T CA -0.194 61.974 62.100 0.113 0.000 1.214 4 T CB -1.113 67.797 68.868 0.070 0.000 1.262 4 T HN 0.431 nan 8.240 nan 0.000 0.883 5 F N 2.957 122.909 119.950 0.004 0.000 3.764 5 F HA 0.220 4.747 4.527 0.000 0.000 0.411 5 F C -1.203 174.600 175.800 0.005 0.000 1.073 5 F CA -0.997 57.006 58.000 0.004 0.000 1.540 5 F CB 0.778 39.778 39.000 -0.001 0.000 2.372 5 F HN 0.107 nan 8.300 nan 0.000 0.816 6 Q N 6.265 126.022 119.800 -0.071 0.000 2.465 6 Q HA 0.320 4.660 4.340 -0.000 0.000 0.237 6 Q C -2.180 173.654 176.000 -0.276 0.000 1.051 6 Q CA -1.874 53.809 55.803 -0.201 0.000 0.874 6 Q CB 0.818 29.516 28.738 -0.066 0.000 1.207 6 Q HN 0.387 nan 8.270 nan 0.000 0.508 7 P HA -0.012 nan 4.420 nan 0.000 0.264 7 P C -0.460 176.756 177.300 -0.139 0.000 1.183 7 P CA 0.203 63.074 63.100 -0.382 0.000 0.763 7 P CB 0.806 32.234 31.700 -0.455 0.000 0.807 8 S N 2.335 118.009 115.700 -0.042 0.000 2.609 8 S HA 0.098 4.568 4.470 -0.000 0.000 0.250 8 S C 0.525 175.141 174.600 0.028 0.000 1.112 8 S CA -0.723 57.474 58.200 -0.005 0.000 1.102 8 S CB 0.809 64.016 63.200 0.012 0.000 1.124 8 S HN 0.222 nan 8.310 nan 0.000 0.460 9 V N 6.359 126.284 119.914 0.019 0.000 2.453 9 V HA -0.115 4.005 4.120 -0.000 0.000 0.252 9 V C 1.850 177.970 176.094 0.043 0.000 1.068 9 V CA 2.533 64.853 62.300 0.034 0.000 1.070 9 V CB -0.567 31.268 31.823 0.021 0.000 0.664 9 V HN 0.885 nan 8.190 nan 0.000 0.461 10 L N -0.525 120.718 121.223 0.033 0.000 1.982 10 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 10 L C 2.724 179.622 176.870 0.045 0.000 1.078 10 L CA 2.163 57.024 54.840 0.034 0.000 0.749 10 L CB -0.509 41.563 42.059 0.022 0.000 0.894 10 L HN 0.252 nan 8.230 nan 0.000 0.436 11 K N -0.421 120.007 120.400 0.047 0.000 2.052 11 K HA -0.322 3.998 4.320 -0.000 0.000 0.215 11 K C 2.140 178.795 176.600 0.092 0.000 1.053 11 K CA 2.203 58.525 56.287 0.057 0.000 0.934 11 K CB -0.435 32.103 32.500 0.064 0.000 0.717 11 K HN 0.282 nan 8.250 nan 0.000 0.450 12 R N 1.416 121.995 120.500 0.133 0.000 2.115 12 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 12 R C 1.882 178.296 176.300 0.191 0.000 1.133 12 R CA 2.381 58.608 56.100 0.212 0.000 0.935 12 R CB -0.392 30.006 30.300 0.164 0.000 0.853 12 R HN 0.337 nan 8.270 nan 0.000 0.433 13 N N -0.227 118.543 118.700 0.117 0.000 2.061 13 N HA -0.216 4.524 4.740 -0.000 0.000 0.193 13 N C 1.610 177.161 175.510 0.069 0.000 1.030 13 N CA 1.743 54.850 53.050 0.095 0.000 0.856 13 N CB -0.154 38.376 38.487 0.070 0.000 1.023 13 N HN 0.418 nan 8.380 nan 0.000 0.424 14 R N -0.108 120.417 120.500 0.042 0.000 2.313 14 R HA 0.243 4.583 4.340 -0.000 0.000 0.199 14 R C 1.103 177.375 176.300 -0.047 0.000 0.958 14 R CA 0.512 56.615 56.100 0.006 0.000 1.047 14 R CB 0.305 30.608 30.300 0.005 0.000 0.955 14 R HN -0.000 nan 8.270 nan 0.000 0.481 15 S N -0.014 115.640 115.700 -0.077 0.000 2.545 15 S HA 0.088 4.558 4.470 -0.000 0.000 0.232 15 S C -0.016 174.226 174.600 -0.598 0.000 1.070 15 S CA 0.048 58.052 58.200 -0.327 0.000 0.923 15 S CB 0.318 63.317 63.200 -0.335 0.000 0.806 15 S HN 0.536 nan 8.310 nan 0.000 0.506 16 H N 0.275 119.361 119.070 0.027 0.000 2.767 16 H HA 0.486 5.042 4.556 -0.000 0.000 0.235 16 H C 0.391 175.743 175.328 0.041 0.000 1.256 16 H CA -0.410 55.653 56.048 0.025 0.000 0.957 16 H CB 0.067 29.845 29.762 0.026 0.000 2.117 16 H HN 0.267 nan 8.280 nan 0.000 0.602 17 G N -0.916 107.947 108.800 0.106 0.000 2.502 17 G HA2 0.217 4.177 3.960 -0.000 0.000 0.305 17 G HA3 0.217 4.177 3.960 -0.000 0.000 0.305 17 G C 0.419 175.395 174.900 0.126 0.000 1.190 17 G CA -0.636 44.539 45.100 0.126 0.000 0.933 17 G HN 0.324 nan 8.290 nan 0.000 0.503 18 F N 0.384 120.351 119.950 0.029 0.000 2.026 18 F HA -0.106 4.421 4.527 -0.000 0.000 0.296 18 F C 2.951 178.759 175.800 0.013 0.000 1.133 18 F CA 1.807 59.819 58.000 0.020 0.000 1.188 18 F CB 0.086 39.096 39.000 0.017 0.000 0.968 18 F HN 0.391 nan 8.300 nan 0.000 0.476 19 R N 0.091 120.701 120.500 0.183 0.000 2.127 19 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 19 R C 2.361 178.634 176.300 -0.044 0.000 1.134 19 R CA 1.131 57.266 56.100 0.057 0.000 0.975 19 R CB -0.808 29.558 30.300 0.110 0.000 0.865 19 R HN 0.442 nan 8.270 nan 0.000 0.447 20 A N 0.783 123.589 122.820 -0.024 0.000 1.933 20 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 20 A C 2.105 179.634 177.584 -0.092 0.000 1.175 20 A CA 1.306 53.314 52.037 -0.048 0.000 0.628 20 A CB -0.270 18.709 19.000 -0.035 0.000 0.814 20 A HN 0.137 nan 8.150 nan 0.000 0.444 21 R N -1.235 119.184 120.500 -0.135 0.000 2.062 21 R HA 0.119 4.459 4.340 -0.000 0.000 0.229 21 R C 1.156 177.320 176.300 -0.227 0.000 1.128 21 R CA 1.002 56.998 56.100 -0.173 0.000 0.960 21 R CB -0.174 30.003 30.300 -0.205 0.000 0.855 21 R HN 0.330 nan 8.270 nan 0.000 0.432 22 M N 0.262 119.652 119.600 -0.350 0.000 3.201 22 M HA 0.102 4.582 4.480 -0.000 0.000 0.194 22 M C 0.298 176.508 176.300 -0.150 0.000 1.313 22 M CA 0.345 55.464 55.300 -0.303 0.000 1.332 22 M CB 0.015 32.360 32.600 -0.425 0.000 1.542 22 M HN 0.238 nan 8.290 nan 0.000 0.428 23 A N -0.806 121.945 122.820 -0.115 0.000 2.263 23 A HA 0.189 4.509 4.320 -0.000 0.000 0.200 23 A C 0.904 178.454 177.584 -0.058 0.000 1.428 23 A CA 0.398 52.393 52.037 -0.070 0.000 1.050 23 A CB 0.525 19.490 19.000 -0.058 0.000 1.226 23 A HN 0.435 nan 8.150 nan 0.000 0.501 24 T N -3.177 111.338 114.554 -0.066 0.000 2.901 24 T HA 0.495 4.845 4.350 -0.000 0.000 0.293 24 T C 0.672 175.342 174.700 -0.050 0.000 1.084 24 T CA 0.068 62.138 62.100 -0.050 0.000 1.008 24 T CB 2.022 70.862 68.868 -0.046 0.000 1.170 24 T HN 0.009 nan 8.240 nan 0.000 0.509 25 K N 1.634 122.012 120.400 -0.037 0.000 1.987 25 K HA -0.107 4.213 4.320 -0.000 0.000 0.216 25 K C 1.728 178.307 176.600 -0.035 0.000 1.051 25 K CA 2.597 58.865 56.287 -0.033 0.000 0.942 25 K CB -0.938 31.547 32.500 -0.024 0.000 0.722 25 K HN 0.739 nan 8.250 nan 0.000 0.444 26 N N -0.475 118.206 118.700 -0.031 0.000 2.520 26 N HA -0.015 4.725 4.740 -0.000 0.000 0.185 26 N C 1.515 177.003 175.510 -0.037 0.000 1.068 26 N CA 0.902 53.935 53.050 -0.028 0.000 0.911 26 N CB -0.166 38.307 38.487 -0.022 0.000 0.961 26 N HN 0.414 nan 8.380 nan 0.000 0.446 27 G N 1.274 110.044 108.800 -0.051 0.000 2.424 27 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.214 27 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.214 27 G C 1.493 176.339 174.900 -0.090 0.000 1.202 27 G CA 0.177 45.235 45.100 -0.070 0.000 0.793 27 G HN 0.220 nan 8.290 nan 0.000 0.534 28 R N 0.153 120.594 120.500 -0.099 0.000 2.235 28 R HA 0.042 4.382 4.340 -0.000 0.000 0.213 28 R C 2.409 178.671 176.300 -0.063 0.000 1.059 28 R CA 0.761 56.795 56.100 -0.109 0.000 0.997 28 R CB -0.165 30.076 30.300 -0.098 0.000 0.884 28 R HN 0.419 nan 8.270 nan 0.000 0.462 29 Q N 0.774 120.546 119.800 -0.047 0.000 2.472 29 Q HA -0.030 4.310 4.340 -0.000 0.000 0.208 29 Q C 1.411 177.397 176.000 -0.023 0.000 0.958 29 Q CA 0.455 56.241 55.803 -0.028 0.000 0.932 29 Q CB 0.465 29.189 28.738 -0.023 0.000 1.007 29 Q HN 0.182 nan 8.270 nan 0.000 0.508 30 V N 0.013 119.909 119.914 -0.030 0.000 2.403 30 V HA -0.174 3.946 4.120 -0.000 0.000 0.239 30 V C 2.052 178.140 176.094 -0.010 0.000 1.041 30 V CA 0.945 63.234 62.300 -0.018 0.000 1.051 30 V CB -0.314 31.498 31.823 -0.020 0.000 0.704 30 V HN 0.361 nan 8.190 nan 0.000 0.472 31 L N 0.654 121.862 121.223 -0.025 0.000 2.129 31 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 31 L C 2.666 179.547 176.870 0.019 0.000 1.087 31 L CA 1.708 56.550 54.840 0.004 0.000 0.757 31 L CB -0.970 41.074 42.059 -0.025 0.000 0.896 31 L HN 0.389 nan 8.230 nan 0.000 0.434 32 A N 0.166 122.987 122.820 0.003 0.000 1.898 32 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 32 A C 2.428 180.018 177.584 0.010 0.000 1.181 32 A CA 1.590 53.632 52.037 0.009 0.000 0.620 32 A CB -0.452 18.548 19.000 -0.000 0.000 0.819 32 A HN 0.271 nan 8.150 nan 0.000 0.442 33 R N -0.571 119.932 120.500 0.005 0.000 2.073 33 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 33 R C 2.499 178.806 176.300 0.011 0.000 1.134 33 R CA 1.822 57.926 56.100 0.006 0.000 0.952 33 R CB -0.217 30.084 30.300 0.003 0.000 0.850 33 R HN 0.538 nan 8.270 nan 0.000 0.433 34 R N -0.639 119.871 120.500 0.016 0.000 2.075 34 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 34 R C 2.377 178.693 176.300 0.026 0.000 1.126 34 R CA 1.313 57.426 56.100 0.022 0.000 0.963 34 R CB -0.224 30.094 30.300 0.031 0.000 0.858 34 R HN 0.134 nan 8.270 nan 0.000 0.435 35 R N 0.458 120.977 120.500 0.032 0.000 2.091 35 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 35 R C 2.352 178.666 176.300 0.023 0.000 1.136 35 R CA 1.525 57.645 56.100 0.034 0.000 0.959 35 R CB -0.365 29.959 30.300 0.042 0.000 0.856 35 R HN 0.229 nan 8.270 nan 0.000 0.437 36 A N 1.259 124.090 122.820 0.018 0.000 1.851 36 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 36 A C 1.985 179.576 177.584 0.011 0.000 1.195 36 A CA 1.730 53.774 52.037 0.013 0.000 0.622 36 A CB -0.537 18.469 19.000 0.010 0.000 0.831 36 A HN 0.264 nan 8.150 nan 0.000 0.444 37 K N -0.681 119.726 120.400 0.011 0.000 2.442 37 K HA -0.017 4.303 4.320 -0.000 0.000 0.199 37 K C 0.787 177.394 176.600 0.010 0.000 1.044 37 K CA 0.775 57.067 56.287 0.009 0.000 0.941 37 K CB -0.672 31.833 32.500 0.008 0.000 0.759 37 K HN 0.918 nan 8.250 nan 0.000 0.472 38 G N 1.838 110.646 108.800 0.014 0.000 2.370 38 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.295 38 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.295 38 G C -0.422 174.486 174.900 0.014 0.000 1.045 38 G CA 0.385 45.494 45.100 0.014 0.000 1.199 38 G HN 0.297 nan 8.290 nan 0.000 0.513 39 R N -0.137 120.374 120.500 0.018 0.000 2.582 39 R HA 0.729 5.069 4.340 -0.000 0.000 0.271 39 R C 1.678 177.988 176.300 0.017 0.000 1.078 39 R CA 0.654 56.764 56.100 0.017 0.000 1.127 39 R CB 0.573 30.885 30.300 0.021 0.000 1.038 39 R HN 0.606 nan 8.270 nan 0.000 0.500 40 A N 3.154 125.982 122.820 0.013 0.000 1.832 40 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 40 A C 0.325 177.918 177.584 0.014 0.000 1.204 40 A CA 1.035 53.078 52.037 0.011 0.000 0.606 40 A CB -0.157 18.847 19.000 0.007 0.000 0.849 40 A HN 0.535 nan 8.150 nan 0.000 0.445 41 R N 0.534 121.045 120.500 0.017 0.000 2.198 41 R HA 0.327 4.667 4.340 -0.000 0.000 0.339 41 R C 0.854 177.178 176.300 0.039 0.000 1.020 41 R CA -0.451 55.663 56.100 0.024 0.000 0.864 41 R CB 0.919 31.230 30.300 0.020 0.000 1.105 41 R HN 0.352 nan 8.270 nan 0.000 0.463 42 L N 1.649 122.907 121.223 0.057 0.000 1.961 42 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 42 L C 0.472 177.405 176.870 0.106 0.000 1.072 42 L CA 2.158 57.054 54.840 0.093 0.000 0.749 42 L CB -0.217 41.928 42.059 0.144 0.000 0.889 42 L HN 0.738 nan 8.230 nan 0.000 0.432 43 T N -3.816 110.816 114.554 0.129 0.000 3.578 43 T HA 0.353 4.703 4.350 -0.000 0.000 0.329 43 T C -0.264 174.508 174.700 0.121 0.000 0.913 43 T CA -0.660 61.517 62.100 0.129 0.000 1.029 43 T CB 1.047 70.015 68.868 0.167 0.000 1.045 43 T HN -0.108 nan 8.240 nan 0.000 0.460 44 V N 3.066 123.029 119.914 0.082 0.000 5.868 44 V HA -0.298 3.822 4.120 -0.000 0.000 0.152 44 V C 2.151 178.287 176.094 0.071 0.000 0.726 44 V CA 1.232 63.575 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 1.218 nan 8.190 nan 0.000 0.380 45 S N 1.225 116.954 115.700 0.048 0.000 2.462 45 S HA -0.056 4.414 4.470 -0.000 0.000 0.219 45 S C 0.707 175.323 174.600 0.027 0.000 1.048 45 S CA 1.674 59.890 58.200 0.027 0.000 1.119 45 S CB 0.167 63.373 63.200 0.009 0.000 1.100 45 S HN 0.825 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