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 2el6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAGV NPYKCSQCEK SFSGKLRLLV HQRMHTREKP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.428 116.125 115.700 -0.005 0.000 2.532 2 S HA 0.140 4.608 4.470 -0.004 0.000 0.299 2 S C 0.003 174.600 174.600 -0.005 0.000 1.105 2 S CA -0.274 57.923 58.200 -0.005 0.000 1.018 2 S CB 1.415 64.612 63.200 -0.005 0.000 1.021 2 S HN 0.184 8.490 8.310 -0.006 0.000 0.483 3 S N 5.386 121.083 115.700 -0.004 0.000 2.494 3 S HA 0.037 4.505 4.470 -0.004 0.000 0.312 3 S C -0.505 174.093 174.600 -0.004 0.000 1.121 3 S CA 0.194 58.392 58.200 -0.004 0.000 1.068 3 S CB -0.073 63.125 63.200 -0.003 0.000 1.141 3 S HN 0.509 8.817 8.310 -0.003 0.000 0.527 4 G N 5.054 113.851 108.800 -0.004 0.000 3.017 4 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.680 4 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.680 4 G C -1.455 173.442 174.900 -0.006 0.000 1.179 4 G CA -0.723 44.374 45.100 -0.005 0.000 1.142 4 G HN -0.096 8.191 8.290 -0.005 0.000 0.489 5 S N 3.703 119.399 115.700 -0.007 0.000 2.539 5 S HA 0.203 4.668 4.470 -0.008 0.000 0.235 5 S C -0.781 173.814 174.600 -0.009 0.000 1.326 5 S CA -0.007 58.188 58.200 -0.008 0.000 1.183 5 S CB 1.302 64.496 63.200 -0.009 0.000 1.073 5 S HN 0.081 8.387 8.310 -0.006 0.000 0.480 6 S N 4.430 120.125 115.700 -0.008 0.000 2.474 6 S HA 0.139 4.604 4.470 -0.009 0.000 0.321 6 S C 0.295 174.889 174.600 -0.011 0.000 1.080 6 S CA -0.102 58.093 58.200 -0.009 0.000 1.106 6 S CB 0.702 63.898 63.200 -0.007 0.000 0.984 6 S HN 0.281 8.586 8.310 -0.008 0.000 0.464 7 G N 4.573 113.366 108.800 -0.012 0.000 2.221 7 G HA2 -0.310 3.641 3.960 -0.015 0.000 0.265 7 G HA3 -0.310 3.641 3.960 -0.014 0.000 0.265 7 G C -0.497 174.393 174.900 -0.017 0.000 1.041 7 G CA -0.004 45.087 45.100 -0.015 0.000 0.807 7 G HN 0.445 8.728 8.290 -0.012 0.000 0.502 8 A N 0.932 123.742 122.820 -0.016 0.000 2.545 8 A HA -0.035 4.275 4.320 -0.018 0.000 0.297 8 A C 1.088 178.659 177.584 -0.023 0.000 1.340 8 A CA -0.188 51.838 52.037 -0.018 0.000 1.016 8 A CB -0.604 18.387 19.000 -0.016 0.000 1.122 8 A HN -0.084 8.042 8.150 -0.015 0.016 0.537 9 G N 2.432 111.216 108.800 -0.027 0.000 2.460 9 G HA2 -0.206 3.734 3.960 -0.033 0.000 0.230 9 G HA3 -0.206 3.730 3.960 -0.039 0.000 0.230 9 G C -1.113 173.767 174.900 -0.033 0.000 1.248 9 G CA 0.024 45.104 45.100 -0.033 0.000 0.863 9 G HN -0.098 8.176 8.290 -0.026 0.000 0.549 10 V N 0.419 120.312 119.914 -0.035 0.000 2.235 10 V HA 0.100 4.197 4.120 -0.038 0.000 0.266 10 V C -1.206 174.863 176.094 -0.042 0.000 1.055 10 V CA -1.384 60.894 62.300 -0.037 0.000 0.844 10 V CB 0.165 31.969 31.823 -0.032 0.000 1.097 10 V HN -0.001 8.168 8.190 -0.035 0.000 0.453 11 N N 8.081 126.752 118.700 -0.047 0.000 2.314 11 N HA 0.368 5.086 4.740 -0.037 0.000 0.304 11 N C -2.047 173.400 175.510 -0.105 0.000 1.073 11 N CA -1.626 51.397 53.050 -0.045 0.000 0.822 11 N CB 0.786 39.264 38.487 -0.016 0.000 1.280 11 N HN 0.028 8.381 8.380 -0.045 0.000 0.489 12 P HA -0.044 4.143 4.420 -0.389 0.000 0.223 12 P C -1.380 175.475 177.300 -0.742 0.000 1.151 12 P CA 1.308 64.083 63.100 -0.542 0.000 0.787 12 P CB 0.539 31.771 31.700 -0.780 0.000 0.788 13 Y N -2.036 118.301 120.300 0.062 0.000 2.386 13 Y HA 0.112 4.698 4.550 0.061 0.000 0.334 13 Y C -1.821 174.145 175.900 0.110 0.000 1.002 13 Y CA -1.381 56.770 58.100 0.085 0.000 1.068 13 Y CB 2.023 40.546 38.460 0.105 0.000 1.203 13 Y HN -0.674 7.571 8.280 -0.001 0.034 0.443 14 K N 5.037 125.561 120.400 0.207 0.000 2.413 14 K HA 0.303 4.812 4.320 0.156 -0.095 0.257 14 K C -1.452 175.243 176.600 0.159 0.000 0.946 14 K CA -1.950 54.425 56.287 0.148 0.000 0.823 14 K CB 1.408 33.946 32.500 0.064 0.000 1.109 14 K HN 0.103 8.461 8.250 0.181 0.000 0.427 15 C N 7.834 127.255 119.300 0.201 0.000 2.592 15 C HA -0.196 4.374 4.460 0.184 0.000 0.408 15 C C 1.142 176.176 174.990 0.073 0.000 1.436 15 C CA 0.671 59.801 59.018 0.187 0.000 1.595 15 C CB -0.420 27.518 27.740 0.330 0.000 2.487 15 C HN 0.506 8.755 8.230 0.224 0.116 0.610 16 S N 7.826 123.539 115.700 0.022 0.000 2.428 16 S HA -0.216 4.260 4.470 0.010 0.000 0.230 16 S C 1.235 175.801 174.600 -0.057 0.000 1.014 16 S CA 2.355 60.549 58.200 -0.009 0.000 0.957 16 S CB 0.358 63.552 63.200 -0.010 0.000 0.784 16 S HN 0.112 8.622 8.310 0.028 -0.183 0.499 17 Q N -0.499 119.201 119.800 -0.166 0.000 1.967 17 Q HA -0.145 4.098 4.340 -0.162 0.000 0.202 17 Q C 0.439 176.378 176.000 -0.101 0.000 0.985 17 Q CA 1.411 57.051 55.803 -0.271 0.000 0.839 17 Q CB 0.161 28.328 28.738 -0.953 0.000 0.906 17 Q HN -0.081 8.049 8.270 -0.192 0.024 0.423 18 C N -4.464 114.817 119.300 -0.031 0.000 2.857 18 C HA 0.333 4.840 4.460 0.079 0.000 0.397 18 C C 0.316 175.360 174.990 0.089 0.000 1.558 18 C CA -2.882 56.199 59.018 0.104 0.000 1.694 18 C CB 2.787 30.678 27.740 0.252 0.000 2.120 18 C HN -0.584 7.595 8.230 -0.085 0.000 0.475 19 E N -0.571 119.675 120.200 0.077 0.000 2.330 19 E HA -0.223 4.145 4.350 0.030 0.000 0.210 19 E C -1.345 175.263 176.600 0.013 0.000 1.256 19 E CA -0.007 56.416 56.400 0.037 0.000 1.346 19 E CB -1.811 27.901 29.700 0.021 0.000 1.308 19 E HN 0.241 8.652 8.360 0.086 0.000 0.441 20 K N 0.383 120.810 120.400 0.045 0.000 2.095 20 K HA 0.176 4.396 4.320 -0.167 0.000 0.252 20 K C -1.454 175.078 176.600 -0.113 0.000 0.977 20 K CA -0.531 55.709 56.287 -0.078 0.000 0.900 20 K CB 2.021 34.505 32.500 -0.028 0.000 1.060 20 K HN -0.219 7.973 8.250 0.113 0.126 0.449 21 S N -1.469 113.975 115.700 -0.426 0.000 2.596 21 S HA 0.439 5.063 4.470 0.101 -0.093 0.270 21 S C -1.665 172.517 174.600 -0.696 0.000 1.155 21 S CA -0.926 57.127 58.200 -0.246 0.000 0.827 21 S CB 2.780 65.907 63.200 -0.122 0.000 1.130 21 S HN -0.077 7.785 8.310 -0.748 0.000 0.467 22 F N -1.326 118.654 119.950 0.049 0.000 2.668 22 F HA 0.199 4.742 4.527 0.027 0.000 0.309 22 F C -1.387 174.532 175.800 0.199 0.000 1.117 22 F CA -0.620 57.422 58.000 0.070 0.000 0.951 22 F CB 3.816 42.828 39.000 0.021 0.000 1.323 22 F HN 0.712 9.114 8.300 0.348 0.107 0.451 23 S N 0.159 116.057 115.700 0.331 0.000 2.593 23 S HA -0.063 4.564 4.470 0.260 0.000 0.217 23 S C -0.743 174.115 174.600 0.431 0.000 0.966 23 S CA 0.782 59.160 58.200 0.297 0.000 0.914 23 S CB 0.148 63.441 63.200 0.154 0.000 0.776 23 S HN 0.134 8.610 8.310 0.275 0.000 0.523 24 G N -0.485 108.513 108.800 0.330 0.000 2.609 24 G HA2 0.236 4.292 3.960 0.160 0.000 0.308 24 G HA3 0.236 4.192 3.960 -0.006 0.000 0.308 24 G C -0.951 173.561 174.900 -0.646 0.000 1.369 24 G CA -1.437 43.670 45.100 0.011 0.000 0.958 24 G HN -0.725 7.698 8.290 0.344 0.074 0.499 25 K N 6.649 126.190 120.400 -1.431 0.000 2.059 25 K HA -0.399 2.489 4.320 -2.387 0.000 0.212 25 K C 0.964 177.192 176.600 -0.619 0.000 1.050 25 K CA 3.085 58.466 56.287 -1.510 0.000 0.927 25 K CB -0.182 31.836 32.500 -0.803 0.000 0.714 25 K HN 0.077 7.752 8.250 -0.959 0.000 0.447 26 L N -2.265 118.726 121.223 -0.386 0.000 1.943 26 L HA -0.276 3.936 4.340 -0.214 0.000 0.215 26 L C 1.902 178.600 176.870 -0.287 0.000 1.074 26 L CA 3.134 57.824 54.840 -0.250 0.000 0.759 26 L CB -1.129 40.832 42.059 -0.163 0.000 0.888 26 L HN -0.111 7.908 8.230 -0.352 0.000 0.433 27 R N -2.661 117.664 120.500 -0.292 0.000 2.196 27 R HA -0.394 3.757 4.340 -0.315 0.000 0.259 27 R C 2.770 178.593 176.300 -0.796 0.000 1.154 27 R CA 2.964 58.806 56.100 -0.430 0.000 0.976 27 R CB -1.042 29.088 30.300 -0.283 0.000 0.888 27 R HN 0.188 8.323 8.270 -0.225 0.000 0.453 28 L N -0.639 120.176 121.223 -0.680 0.000 1.961 28 L HA -0.306 3.493 4.340 -0.903 0.000 0.210 28 L C 1.395 178.120 176.870 -0.241 0.000 1.072 28 L CA 3.196 57.730 54.840 -0.510 0.000 0.749 28 L CB -0.227 41.746 42.059 -0.143 0.000 0.889 28 L HN -0.691 7.230 8.230 -0.497 0.011 0.432 29 L N -2.108 119.004 121.223 -0.186 0.000 1.976 29 L HA -0.455 3.847 4.340 -0.064 0.000 0.223 29 L C 2.713 179.528 176.870 -0.092 0.000 1.081 29 L CA 2.775 57.551 54.840 -0.107 0.000 0.784 29 L CB -2.144 39.849 42.059 -0.109 0.000 0.896 29 L HN -0.543 7.551 8.230 -0.227 0.000 0.438 30 V N -2.928 116.911 119.914 -0.125 0.000 2.439 30 V HA -0.505 3.573 4.120 -0.070 0.000 0.253 30 V C 1.321 177.377 176.094 -0.064 0.000 1.074 30 V CA 3.802 66.046 62.300 -0.093 0.000 1.076 30 V CB 0.066 31.827 31.823 -0.104 0.000 0.664 30 V HN -0.341 7.752 8.190 -0.161 0.000 0.461 31 H N -2.073 116.875 119.070 -0.204 0.000 2.436 31 H HA -0.121 4.404 4.556 -0.052 0.000 0.294 31 H C 2.278 177.657 175.328 0.084 0.000 1.048 31 H CA 2.397 58.383 56.048 -0.103 0.000 1.353 31 H CB 0.186 29.785 29.762 -0.272 0.000 1.414 31 H HN -0.436 7.619 8.280 -0.145 0.138 0.536 32 Q N -0.811 118.996 119.800 0.012 0.000 2.369 32 Q HA -0.200 4.208 4.340 0.113 0.000 0.206 32 Q C 2.194 178.237 176.000 0.072 0.000 0.963 32 Q CA 2.386 58.224 55.803 0.058 0.000 0.894 32 Q CB -0.069 28.680 28.738 0.019 0.000 0.965 32 Q HN 0.423 8.491 8.270 0.021 0.215 0.475 33 R N -1.187 119.309 120.500 -0.006 0.000 2.115 33 R HA -0.241 4.097 4.340 -0.003 0.000 0.230 33 R C 1.543 177.817 176.300 -0.043 0.000 1.111 33 R CA 2.607 58.696 56.100 -0.019 0.000 0.976 33 R CB -0.695 29.583 30.300 -0.036 0.000 0.870 33 R HN -0.312 7.782 8.270 -0.031 0.157 0.445 34 M N -2.693 116.836 119.600 -0.117 0.000 2.202 34 M HA -0.288 4.099 4.480 -0.155 0.000 0.262 34 M C 1.606 177.749 176.300 -0.262 0.000 1.063 34 M CA 2.940 58.103 55.300 -0.229 0.000 1.097 34 M CB 0.097 32.468 32.600 -0.381 0.000 1.382 34 M HN -0.679 7.514 8.290 -0.132 0.018 0.413 35 H N -2.079 116.918 119.070 -0.121 0.000 2.989 35 H HA 0.069 4.588 4.556 -0.062 0.000 0.284 35 H C -0.779 174.519 175.328 -0.049 0.000 1.440 35 H CA -0.893 55.110 56.048 -0.074 0.000 1.209 35 H CB -1.801 27.921 29.762 -0.067 0.000 1.453 35 H HN -0.636 7.555 8.280 0.069 0.130 0.550 36 T N 0.481 115.045 114.554 0.017 0.000 2.918 36 T HA 0.121 4.487 4.350 0.026 0.000 0.286 36 T C -0.827 173.871 174.700 -0.003 0.000 1.026 36 T CA -1.252 60.854 62.100 0.010 0.000 1.031 36 T CB 1.516 70.382 68.868 -0.004 0.000 1.046 36 T HN -0.495 7.616 8.240 -0.034 0.109 0.479 37 R N 4.825 125.326 120.500 0.002 0.000 2.502 37 R HA 0.275 4.611 4.340 -0.008 0.000 0.298 37 R C -0.385 175.913 176.300 -0.003 0.000 1.018 37 R CA -0.157 55.941 56.100 -0.002 0.000 0.899 37 R CB 1.351 31.652 30.300 0.003 0.000 1.181 37 R HN 0.268 8.542 8.270 0.006 0.000 0.444 38 E N 4.156 124.353 120.200 -0.006 0.000 2.075 38 E HA -0.205 4.142 4.350 -0.004 0.000 0.190 38 E C -0.220 176.378 176.600 -0.004 0.000 0.969 38 E CA 0.904 57.301 56.400 -0.005 0.000 0.815 38 E CB 0.438 30.134 29.700 -0.007 0.000 0.776 38 E HN 0.288 8.643 8.360 -0.008 0.000 0.457 39 K N -0.544 119.853 120.400 -0.004 0.000 2.267 39 K HA 0.403 4.721 4.320 -0.002 0.000 0.246 39 K C -2.415 174.184 176.600 -0.002 0.000 0.954 39 K CA -2.945 53.340 56.287 -0.003 0.000 0.824 39 K CB -0.099 32.398 32.500 -0.004 0.000 1.167 39 K HN -0.296 7.950 8.250 -0.006 0.000 0.431 40 P HA 0.165 4.586 4.420 0.001 0.000 0.259 40 P C -0.838 176.461 177.300 -0.001 0.000 1.635 40 P CA -0.158 62.942 63.100 -0.000 0.000 1.199 40 P CB -0.995 30.705 31.700 0.000 0.000 1.850 41 S N 3.424 119.123 115.700 -0.001 0.000 2.414 41 S HA -0.321 4.147 4.470 -0.003 0.000 0.225 41 S C 0.395 174.995 174.600 -0.001 0.000 1.041 41 S CA 1.926 60.125 58.200 -0.002 0.000 1.114 41 S CB 0.331 63.529 63.200 -0.003 0.000 1.064 41 S HN 0.097 8.379 8.310 -0.001 0.027 0.420 42 G N -0.404 108.397 108.800 0.001 0.000 2.509 42 G HA2 0.534 4.495 3.960 0.001 0.000 0.328 42 G HA3 0.534 4.495 3.960 0.002 0.000 0.328 42 G C -2.744 172.157 174.900 0.002 0.000 1.194 42 G CA -2.043 43.058 45.100 0.001 0.000 0.967 42 G HN -0.121 8.169 8.290 0.001 0.000 0.488 43 P HA 0.096 4.517 4.420 0.003 0.000 0.273 43 P C -0.562 176.741 177.300 0.004 0.000 1.250 43 P CA -0.662 62.440 63.100 0.003 0.000 0.793 43 P CB 1.013 32.715 31.700 0.003 0.000 1.011 44 S N -0.261 115.441 115.700 0.004 0.000 2.531 44 S HA 0.022 4.495 4.470 0.006 0.000 0.279 44 S C -0.305 174.298 174.600 0.005 0.000 1.305 44 S CA 0.816 59.019 58.200 0.005 0.000 1.058 44 S CB 0.066 63.269 63.200 0.005 0.000 0.899 44 S HN -0.013 8.299 8.310 0.004 0.000 0.493 45 S N 3.218 118.922 115.700 0.006 0.000 2.638 45 S HA 0.482 4.955 4.470 0.005 0.000 0.274 45 S C -0.743 173.862 174.600 0.007 0.000 1.157 45 S CA -0.419 57.784 58.200 0.006 0.000 0.826 45 S CB 1.885 65.088 63.200 0.006 0.000 1.139 45 S HN 0.209 8.523 8.310 0.007 0.000 0.474 46 G N 0.000 108.804 108.800 0.007 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 46 G CA 0.000 45.105 45.100 0.008 0.000 0.502 46 G HN 0.000 8.294 8.290 0.006 0.000 0.925