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 3orb_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.903 174.900 0.005 0.000 0.946 3 G CA 0.000 45.103 45.100 0.005 0.000 0.502 4 I N -1.340 119.232 120.570 0.004 0.000 3.832 4 I HA -0.235 3.935 4.170 0.000 0.000 0.153 4 I C 0.376 176.496 176.117 0.005 0.000 0.360 4 I CA 2.036 63.339 61.300 0.004 0.000 1.243 4 I CB -0.475 37.527 38.000 0.003 0.000 1.088 4 I HN 0.585 nan 8.210 nan 0.000 0.223 5 R N 2.662 123.166 120.500 0.006 0.000 2.229 5 R HA 0.504 4.844 4.340 0.000 0.000 0.332 5 R C -0.354 175.950 176.300 0.008 0.000 0.989 5 R CA -0.424 55.681 56.100 0.007 0.000 0.842 5 R CB 0.851 31.155 30.300 0.007 0.000 1.119 5 R HN 0.490 nan 8.270 nan 0.000 0.456 6 E N 3.080 123.285 120.200 0.008 0.000 2.248 6 E HA 0.162 4.512 4.350 0.000 0.000 0.272 6 E C -0.818 175.789 176.600 0.012 0.000 1.008 6 E CA -0.761 55.644 56.400 0.008 0.000 0.856 6 E CB 1.502 31.205 29.700 0.005 0.000 1.120 6 E HN 0.323 nan 8.360 nan 0.000 0.397 7 K N 2.341 122.748 120.400 0.013 0.000 2.250 7 K HA 0.165 4.485 4.320 0.000 0.000 0.285 7 K C -0.176 176.434 176.600 0.018 0.000 1.097 7 K CA -0.387 55.911 56.287 0.020 0.000 0.913 7 K CB 0.163 32.677 32.500 0.024 0.000 1.179 7 K HN 0.237 nan 8.250 nan 0.000 0.462 8 I N 3.076 123.660 120.570 0.023 0.000 3.381 8 I HA -0.044 4.126 4.170 0.000 0.000 0.275 8 I C 0.647 176.786 176.117 0.036 0.000 1.252 8 I CA 0.010 61.324 61.300 0.025 0.000 1.292 8 I CB 0.032 38.052 38.000 0.033 0.000 1.396 8 I HN 0.561 nan 8.210 nan 0.000 0.637 9 K N 4.126 124.542 120.400 0.028 0.000 2.637 9 K HA 0.442 4.762 4.320 0.000 0.000 0.248 9 K C -1.392 175.262 176.600 0.089 0.000 0.971 9 K CA -0.515 55.800 56.287 0.046 0.000 0.858 9 K CB 0.939 33.369 32.500 -0.117 0.000 1.170 9 K HN 0.413 nan 8.250 nan 0.000 0.443 10 L N 2.604 123.940 121.223 0.188 0.000 2.313 10 L HA 0.326 4.666 4.340 0.000 0.000 0.282 10 L C -0.046 177.086 176.870 0.437 0.000 1.092 10 L CA -0.962 54.033 54.840 0.257 0.000 0.831 10 L CB 0.903 43.094 42.059 0.220 0.000 1.159 10 L HN 0.260 nan 8.230 nan 0.000 0.442 11 V N 1.766 121.890 119.914 0.350 0.000 2.581 11 V HA 0.257 4.377 4.120 0.000 0.000 0.303 11 V C 0.373 176.494 176.094 0.044 0.000 1.041 11 V CA -0.694 61.773 62.300 0.278 0.000 0.907 11 V CB 1.791 33.651 31.823 0.061 0.000 0.994 11 V HN 0.789 nan 8.190 nan 0.000 0.442 12 S N 1.904 117.487 115.700 -0.195 0.000 2.516 12 S HA 0.030 4.500 4.470 0.000 0.000 0.282 12 S C 1.594 175.972 174.600 -0.371 0.000 1.286 12 S CA 0.301 58.040 58.200 -0.769 0.000 1.066 12 S CB 0.692 63.646 63.200 -0.410 0.000 0.884 12 S HN 1.178 nan 8.310 nan 0.000 0.491 13 S N 4.513 119.985 115.700 -0.381 0.000 2.469 13 S HA 0.063 4.533 4.470 0.000 0.000 0.238 13 S C 0.873 175.393 174.600 -0.134 0.000 0.998 13 S CA 0.492 58.585 58.200 -0.179 0.000 0.957 13 S CB -0.436 62.687 63.200 -0.129 0.000 0.764 13 S HN 0.899 nan 8.310 nan 0.000 0.514 14 A N 0.414 123.136 122.820 -0.164 0.000 2.267 14 A HA 0.667 4.987 4.320 0.000 0.000 0.271 14 A C 1.659 179.201 177.584 -0.069 0.000 1.131 14 A CA -0.076 51.901 52.037 -0.099 0.000 0.818 14 A CB -0.631 18.309 19.000 -0.099 0.000 1.118 14 A HN 0.425 nan 8.150 nan 0.000 0.501 15 G N -0.611 108.162 108.800 -0.044 0.000 2.421 15 G HA2 0.004 3.964 3.960 0.000 0.000 0.216 15 G HA3 0.004 3.964 3.960 0.000 0.000 0.216 15 G C 1.112 176.003 174.900 -0.015 0.000 1.171 15 G CA 1.518 46.602 45.100 -0.027 0.000 0.775 15 G HN 1.511 nan 8.290 nan 0.000 0.543 16 T N -1.164 113.382 114.554 -0.012 0.000 2.882 16 T HA 0.240 4.590 4.350 0.000 0.000 0.330 16 T C 1.510 176.241 174.700 0.051 0.000 1.075 16 T CA 0.700 62.811 62.100 0.019 0.000 1.129 16 T CB 1.109 69.991 68.868 0.022 0.000 1.071 16 T HN 0.320 nan 8.240 nan 0.000 0.531 17 G N 0.544 109.396 108.800 0.087 0.000 2.985 17 G HA2 0.048 4.008 3.960 0.000 0.000 0.209 17 G HA3 0.048 4.008 3.960 0.000 0.000 0.209 17 G C 0.690 175.731 174.900 0.235 0.000 1.165 17 G CA -0.102 45.071 45.100 0.123 0.000 0.776 17 G HN 1.060 nan 8.290 nan 0.000 0.541 18 H N 0.405 119.549 119.070 0.123 0.000 2.913 18 H HA 0.292 4.848 4.556 0.000 0.000 0.365 18 H C -0.715 174.819 175.328 0.343 0.000 1.155 18 H CA 0.513 56.631 56.048 0.117 0.000 1.417 18 H CB 0.341 30.105 29.762 0.003 0.000 1.386 18 H HN 0.165 nan 8.280 nan 0.000 0.614 19 F N 1.814 121.194 119.950 -0.950 0.000 2.669 19 F HA 0.310 4.837 4.527 -0.000 0.000 0.315 19 F C -2.162 173.292 175.800 -0.577 0.000 1.109 19 F CA -1.189 56.594 58.000 -0.361 0.000 1.028 19 F CB 0.069 39.018 39.000 -0.084 0.000 1.287 19 F HN 0.320 nan 8.300 nan 0.000 0.452 20 Y N 0.658 120.840 120.300 -0.196 0.000 2.286 20 Y HA 0.671 5.221 4.550 -0.000 0.000 0.347 20 Y C 0.745 176.704 175.900 0.099 0.000 1.351 20 Y CA 0.022 58.025 58.100 -0.161 0.000 1.640 20 Y CB 1.242 39.573 38.460 -0.214 0.000 1.560 20 Y HN 0.839 nan 8.280 nan 0.000 0.574 21 T N -0.373 114.319 114.554 0.230 0.000 3.435 21 T HA 0.460 4.810 4.350 0.000 0.000 0.344 21 T C -0.850 173.919 174.700 0.116 0.000 1.211 21 T CA -0.311 61.905 62.100 0.193 0.000 1.104 21 T CB 1.105 70.085 68.868 0.186 0.000 1.196 21 T HN 0.831 nan 8.240 nan 0.000 0.471 22 T N 2.089 116.696 114.554 0.089 0.000 2.606 22 T HA 0.849 5.199 4.350 0.000 0.000 0.289 22 T C -1.072 173.654 174.700 0.042 0.000 1.113 22 T CA 0.305 62.438 62.100 0.055 0.000 1.106 22 T CB 1.190 70.081 68.868 0.040 0.000 1.611 22 T HN 1.150 nan 8.240 nan 0.000 0.471 23 T N -0.090 114.481 114.554 0.029 0.000 2.883 23 T HA 0.820 5.170 4.350 0.000 0.000 0.296 23 T C -1.249 173.461 174.700 0.017 0.000 1.117 23 T CA -0.858 61.256 62.100 0.022 0.000 1.006 23 T CB 1.992 70.871 68.868 0.019 0.000 1.191 23 T HN 0.977 nan 8.240 nan 0.000 0.508 24 K N 0.258 120.667 120.400 0.014 0.000 2.522 24 K HA 0.551 4.871 4.320 0.000 0.000 0.275 24 K C -1.300 175.305 176.600 0.009 0.000 1.006 24 K CA -1.038 55.256 56.287 0.012 0.000 0.890 24 K CB 1.517 34.024 32.500 0.012 0.000 1.475 24 K HN 0.439 nan 8.250 nan 0.000 0.441 25 N N 1.611 120.315 118.700 0.008 0.000 2.521 25 N HA 0.037 4.777 4.740 0.000 0.000 0.236 25 N C 0.382 175.895 175.510 0.006 0.000 1.067 25 N CA -0.011 53.043 53.050 0.006 0.000 0.939 25 N CB 1.234 39.724 38.487 0.005 0.000 1.201 25 N HN 0.746 nan 8.380 nan 0.000 0.511 26 K N 3.647 124.050 120.400 0.005 0.000 2.127 26 K HA -0.189 4.131 4.320 0.000 0.000 0.212 26 K C 1.422 178.024 176.600 0.004 0.000 1.050 26 K CA 1.780 58.069 56.287 0.004 0.000 0.929 26 K CB 0.095 32.597 32.500 0.003 0.000 0.715 26 K HN 0.522 nan 8.250 nan 0.000 0.457 27 R N -0.975 119.527 120.500 0.004 0.000 2.065 27 R HA -0.029 4.311 4.340 0.000 0.000 0.224 27 R C 1.982 178.284 176.300 0.004 0.000 1.161 27 R CA 1.789 57.891 56.100 0.003 0.000 0.923 27 R CB -1.080 29.222 30.300 0.003 0.000 0.822 27 R HN 0.462 nan 8.270 nan 0.000 0.437 28 T N -0.365 114.191 114.554 0.004 0.000 3.541 28 T HA 0.064 4.414 4.350 0.000 0.000 0.255 28 T C 0.622 175.324 174.700 0.005 0.000 1.158 28 T CA 0.565 62.668 62.100 0.004 0.000 1.000 28 T CB 0.041 68.912 68.868 0.004 0.000 1.008 28 T HN -0.028 nan 8.240 nan 0.000 0.568 29 K N 0.914 121.317 120.400 0.005 0.000 3.520 29 K HA 0.170 4.490 4.320 0.000 0.000 0.163 29 K C -2.682 173.922 176.600 0.007 0.000 1.113 29 K CA -0.638 55.653 56.287 0.006 0.000 0.736 29 K CB 1.324 33.828 32.500 0.007 0.000 0.884 29 K HN 0.132 nan 8.250 nan 0.000 0.492 30 P HA -0.091 nan 4.420 nan 0.000 0.227 30 P C 0.223 177.527 177.300 0.006 0.000 1.161 30 P CA 0.537 63.640 63.100 0.005 0.000 0.788 30 P CB 0.105 31.808 31.700 0.004 0.000 0.822 31 E N 2.395 122.599 120.200 0.007 0.000 2.480 31 E HA -0.036 4.314 4.350 0.000 0.000 0.258 31 E C -0.439 176.167 176.600 0.011 0.000 0.984 31 E CA 0.091 56.495 56.400 0.008 0.000 0.930 31 E CB 0.436 30.141 29.700 0.009 0.000 0.936 31 E HN 0.200 nan 8.360 nan 0.000 0.466 32 K N 2.862 123.269 120.400 0.011 0.000 2.491 32 K HA -0.027 4.293 4.320 0.000 0.000 0.279 32 K C 0.255 176.868 176.600 0.021 0.000 1.026 32 K CA -0.126 56.170 56.287 0.015 0.000 1.070 32 K CB 0.092 32.601 32.500 0.014 0.000 0.887 32 K HN 0.447 nan 8.250 nan 0.000 0.481 33 L N 2.714 123.952 121.223 0.025 0.000 2.281 33 L HA 0.199 4.539 4.340 0.000 0.000 0.285 33 L C -0.588 176.308 176.870 0.043 0.000 1.074 33 L CA 0.408 55.265 54.840 0.029 0.000 0.817 33 L CB 0.679 42.752 42.059 0.024 0.000 1.168 33 L HN 0.509 nan 8.230 nan 0.000 0.434 34 E N 6.451 126.677 120.200 0.044 0.000 2.244 34 E HA 0.833 5.183 4.350 0.000 0.000 0.266 34 E C -1.128 175.508 176.600 0.060 0.000 0.914 34 E CA -0.903 55.535 56.400 0.063 0.000 0.794 34 E CB 2.455 32.187 29.700 0.054 0.000 1.210 34 E HN 0.767 nan 8.360 nan 0.000 0.414 35 L N -2.064 119.209 121.223 0.084 0.000 2.845 35 L HA 0.491 4.831 4.340 0.000 0.000 0.256 35 L C -1.532 175.402 176.870 0.107 0.000 0.968 35 L CA -1.329 53.553 54.840 0.070 0.000 0.944 35 L CB 1.348 43.424 42.059 0.028 0.000 1.494 35 L HN 0.350 nan 8.230 nan 0.000 0.419 36 K N 2.257 122.724 120.400 0.111 0.000 2.350 36 K HA 0.524 4.844 4.320 0.000 0.000 0.279 36 K C -0.859 175.791 176.600 0.083 0.000 1.027 36 K CA -0.278 56.110 56.287 0.168 0.000 0.969 36 K CB 1.004 33.624 32.500 0.200 0.000 0.954 36 K HN 0.502 nan 8.250 nan 0.000 0.474 37 K N 1.580 122.009 120.400 0.048 0.000 2.533 37 K HA 0.268 4.588 4.320 0.000 0.000 0.272 37 K C -1.236 175.225 176.600 -0.233 0.000 0.985 37 K CA -0.986 55.112 56.287 -0.314 0.000 0.876 37 K CB 1.239 33.224 32.500 -0.859 0.000 1.452 37 K HN 0.292 nan 8.250 nan 0.000 0.439 38 F N 2.706 122.340 119.950 -0.526 0.000 2.472 38 F HA 0.085 4.612 4.527 -0.000 0.000 0.364 38 F C 0.122 175.989 175.800 0.111 0.000 1.090 38 F CA -0.331 57.476 58.000 -0.320 0.000 1.188 38 F CB 0.469 39.328 39.000 -0.235 0.000 1.105 38 F HN 0.317 nan 8.300 nan 0.000 0.536 39 D N 9.202 129.342 120.400 -0.434 0.000 2.396 39 D HA 0.200 4.840 4.640 0.000 0.000 0.225 39 D C -1.938 173.819 176.300 -0.905 0.000 1.121 39 D CA -2.121 51.628 54.000 -0.420 0.000 0.853 39 D CB 1.828 42.557 40.800 -0.117 0.000 1.043 39 D HN 0.298 nan 8.370 nan 0.000 0.500 40 P HA -0.103 nan 4.420 nan 0.000 0.225 40 P C 1.452 178.546 177.300 -0.344 0.000 1.156 40 P CA 0.394 63.134 63.100 -0.600 0.000 0.787 40 P CB 0.250 31.733 31.700 -0.362 0.000 0.802 41 V N -2.235 117.493 119.914 -0.310 0.000 2.951 41 V HA 0.030 4.150 4.120 0.000 0.000 0.255 41 V C 1.790 177.803 176.094 -0.135 0.000 1.088 41 V CA 1.185 63.391 62.300 -0.157 0.000 1.109 41 V CB -0.718 31.051 31.823 -0.090 0.000 0.724 41 V HN -0.089 nan 8.190 nan 0.000 0.471 42 V N 0.412 120.208 119.914 -0.196 0.000 3.578 42 V HA 0.350 4.470 4.120 0.000 0.000 0.290 42 V C 1.427 177.438 176.094 -0.137 0.000 1.376 42 V CA 0.501 62.718 62.300 -0.138 0.000 1.083 42 V CB -0.622 31.129 31.823 -0.120 0.000 0.911 42 V HN 0.777 nan 8.190 nan 0.000 0.433 43 R N 0.308 120.664 120.500 -0.240 0.000 3.627 43 R HA -0.190 4.150 4.340 0.000 0.000 0.281 43 R C 0.083 176.428 176.300 0.075 0.000 1.140 43 R CA 0.657 56.708 56.100 -0.081 0.000 0.761 43 R CB -1.378 28.992 30.300 0.116 0.000 1.181 43 R HN 0.407 nan 8.270 nan 0.000 0.472 44 Q N -0.778 118.916 119.800 -0.175 0.000 2.501 44 Q HA 0.296 4.636 4.340 0.000 0.000 0.288 44 Q C -1.020 175.071 176.000 0.152 0.000 1.051 44 Q CA -0.970 54.916 55.803 0.138 0.000 0.788 44 Q CB 1.476 30.264 28.738 0.083 0.000 1.469 44 Q HN 0.219 nan 8.270 nan 0.000 0.416 45 H N -0.065 119.147 119.070 0.237 0.000 2.800 45 H HA 0.457 5.013 4.556 0.000 0.000 0.291 45 H C -0.318 175.098 175.328 0.147 0.000 1.076 45 H CA 0.185 56.378 56.048 0.241 0.000 1.452 45 H CB 0.467 30.360 29.762 0.220 0.000 1.461 45 H HN 0.120 nan 8.280 nan 0.000 0.488 46 V N 3.777 123.808 119.914 0.196 0.000 3.155 46 V HA 0.314 4.434 4.120 0.000 0.000 0.313 46 V C -0.116 176.066 176.094 0.145 0.000 1.162 46 V CA -1.198 61.167 62.300 0.109 0.000 1.048 46 V CB 1.961 33.765 31.823 -0.030 0.000 1.092 46 V HN 0.437 nan 8.190 nan 0.000 0.447 47 I N 1.374 121.980 120.570 0.059 0.000 2.396 47 I HA 0.286 4.456 4.170 0.000 0.000 0.289 47 I C -0.566 175.574 176.117 0.039 0.000 1.056 47 I CA 0.248 61.602 61.300 0.090 0.000 1.365 47 I CB -0.469 37.560 38.000 0.048 0.000 1.407 47 I HN 0.397 nan 8.210 nan 0.000 0.509 48 Y N 5.992 126.320 120.300 0.046 0.000 2.342 48 Y HA 0.561 5.111 4.550 -0.000 0.000 0.334 48 Y C 0.567 176.494 175.900 0.045 0.000 1.067 48 Y CA -0.264 57.874 58.100 0.064 0.000 1.128 48 Y CB 1.539 40.051 38.460 0.087 0.000 1.200 48 Y HN 0.542 nan 8.280 nan 0.000 0.464 49 K N 1.041 121.533 120.400 0.153 0.000 2.149 49 K HA 0.491 4.811 4.320 0.000 0.000 0.241 49 K C -1.210 175.442 176.600 0.086 0.000 1.083 49 K CA -0.762 55.579 56.287 0.090 0.000 0.885 49 K CB 1.690 34.212 32.500 0.037 0.000 1.374 49 K HN 0.698 nan 8.250 nan 0.000 0.511 50 E N -1.113 119.114 120.200 0.047 0.000 8.073 50 E HA -0.167 4.183 4.350 0.000 0.000 0.466 50 E C -1.869 174.754 176.600 0.039 0.000 0.782 50 E CA 1.126 57.544 56.400 0.030 0.000 1.366 50 E CB -0.824 28.887 29.700 0.019 0.000 0.986 50 E HN 0.742 nan 8.360 nan 0.000 0.263 51 A N 3.771 126.604 122.820 0.023 0.000 2.134 51 A HA 0.339 4.659 4.320 0.000 0.000 0.229 51 A C 0.058 177.650 177.584 0.013 0.000 2.614 51 A CA 0.226 52.277 52.037 0.023 0.000 1.956 51 A CB -0.308 18.710 19.000 0.030 0.000 0.478 51 A HN 0.655 nan 8.150 nan 0.000 0.878 52 K N 0.000 120.403 120.400 0.005 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.288 56.287 0.001 0.000 0.000 52 K CB 0.000 32.502 32.500 0.002 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000