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 2i2t_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 0.000 174.905 174.900 0.008 0.000 0.946 3 G CA 0.000 45.105 45.100 0.008 0.000 0.502 4 I N -1.706 118.869 120.570 0.009 0.000 4.046 4 I HA -0.271 3.899 4.170 -0.000 0.000 0.120 4 I C 0.499 176.622 176.117 0.011 0.000 0.455 4 I CA 2.232 63.538 61.300 0.009 0.000 1.209 4 I CB -1.103 36.901 38.000 0.008 0.000 1.068 4 I HN 0.329 nan 8.210 nan 0.000 0.196 5 R N 3.514 124.021 120.500 0.011 0.000 2.630 5 R HA 0.165 4.505 4.340 -0.000 0.000 0.286 5 R C 0.221 176.531 176.300 0.017 0.000 1.391 5 R CA 0.437 56.545 56.100 0.014 0.000 1.027 5 R CB -0.786 29.522 30.300 0.013 0.000 1.099 5 R HN 0.640 nan 8.270 nan 0.000 0.525 6 E N 1.849 122.060 120.200 0.017 0.000 2.436 6 E HA -0.049 4.301 4.350 -0.000 0.000 0.262 6 E C 0.005 176.621 176.600 0.026 0.000 1.063 6 E CA 0.553 56.965 56.400 0.020 0.000 0.944 6 E CB 0.785 30.496 29.700 0.019 0.000 0.950 6 E HN 0.162 nan 8.360 nan 0.000 0.444 7 K N 1.827 122.245 120.400 0.030 0.000 2.126 7 K HA 0.371 4.691 4.320 -0.000 0.000 0.257 7 K C -0.364 176.266 176.600 0.050 0.000 1.007 7 K CA -0.481 55.830 56.287 0.041 0.000 0.928 7 K CB 0.753 33.279 32.500 0.043 0.000 1.013 7 K HN 0.282 nan 8.250 nan 0.000 0.473 8 I N 1.936 122.546 120.570 0.067 0.000 2.827 8 I HA 0.205 4.375 4.170 -0.000 0.000 0.298 8 I C -0.918 175.275 176.117 0.127 0.000 1.235 8 I CA -0.968 60.381 61.300 0.082 0.000 1.021 8 I CB 2.042 40.086 38.000 0.072 0.000 1.259 8 I HN 0.612 nan 8.210 nan 0.000 0.427 9 K N 5.022 125.512 120.400 0.150 0.000 2.292 9 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 9 K C -1.626 175.133 176.600 0.264 0.000 0.940 9 K CA -0.756 55.682 56.287 0.252 0.000 0.811 9 K CB 2.373 35.022 32.500 0.248 0.000 1.120 9 K HN 0.275 nan 8.250 nan 0.000 0.428 10 L N 3.013 124.460 121.223 0.373 0.000 2.264 10 L HA 0.251 4.591 4.340 -0.000 0.000 0.287 10 L C -0.361 176.867 176.870 0.595 0.000 1.039 10 L CA -0.632 54.476 54.840 0.447 0.000 0.829 10 L CB 1.470 43.816 42.059 0.478 0.000 1.211 10 L HN 0.409 nan 8.230 nan 0.000 0.427 11 V N 1.505 121.595 119.914 0.293 0.000 2.686 11 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 11 V C 0.782 176.649 176.094 -0.378 0.000 1.057 11 V CA -0.568 61.793 62.300 0.102 0.000 1.012 11 V CB 1.631 33.457 31.823 0.005 0.000 1.006 11 V HN 0.773 nan 8.190 nan 0.000 0.477 12 S N 1.999 117.342 115.700 -0.596 0.000 2.549 12 S HA 0.072 4.542 4.470 -0.000 0.000 0.279 12 S C 1.554 175.876 174.600 -0.464 0.000 1.321 12 S CA 0.038 57.605 58.200 -1.054 0.000 1.054 12 S CB 0.894 63.815 63.200 -0.466 0.000 0.899 12 S HN 1.103 nan 8.310 nan 0.000 0.497 13 S N 4.668 120.141 115.700 -0.379 0.000 2.399 13 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 13 S C 0.962 175.501 174.600 -0.102 0.000 1.022 13 S CA 0.535 58.644 58.200 -0.152 0.000 0.983 13 S CB -0.736 62.424 63.200 -0.065 0.000 0.803 13 S HN 1.035 nan 8.310 nan 0.000 0.480 14 A N 1.042 123.802 122.820 -0.101 0.000 2.425 14 A HA 0.576 4.896 4.320 -0.000 0.000 0.242 14 A C 1.657 179.209 177.584 -0.054 0.000 1.077 14 A CA 0.022 52.027 52.037 -0.053 0.000 0.781 14 A CB -0.517 18.464 19.000 -0.032 0.000 1.020 14 A HN 0.508 nan 8.150 nan 0.000 0.494 15 G N 0.387 109.168 108.800 -0.031 0.000 2.499 15 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.221 15 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.221 15 G C 1.044 175.930 174.900 -0.022 0.000 1.109 15 G CA 1.429 46.513 45.100 -0.026 0.000 0.749 15 G HN 1.097 nan 8.290 nan 0.000 0.568 16 T N -0.336 114.207 114.554 -0.018 0.000 2.906 16 T HA 0.298 4.648 4.350 -0.000 0.000 0.329 16 T C 1.683 176.393 174.700 0.018 0.000 1.091 16 T CA 0.714 62.815 62.100 0.002 0.000 1.127 16 T CB 1.081 69.951 68.868 0.003 0.000 1.035 16 T HN 0.113 nan 8.240 nan 0.000 0.547 17 G N 2.226 111.053 108.800 0.045 0.000 2.838 17 G HA2 0.029 3.989 3.960 -0.000 0.000 0.210 17 G HA3 0.029 3.989 3.960 -0.000 0.000 0.210 17 G C 0.687 175.680 174.900 0.155 0.000 1.153 17 G CA -0.064 45.068 45.100 0.055 0.000 0.778 17 G HN 0.972 nan 8.290 nan 0.000 0.539 18 H N 0.636 119.752 119.070 0.076 0.000 2.948 18 H HA 0.231 4.787 4.556 0.000 0.000 0.351 18 H C -0.557 174.929 175.328 0.263 0.000 1.079 18 H CA 0.233 56.352 56.048 0.118 0.000 1.407 18 H CB 0.137 29.887 29.762 -0.019 0.000 1.373 18 H HN 0.133 nan 8.280 nan 0.000 0.605 19 F N 3.113 122.799 119.950 -0.440 0.000 2.662 19 F HA 0.490 5.017 4.527 -0.000 0.000 0.312 19 F C -2.153 173.483 175.800 -0.274 0.000 1.113 19 F CA -1.420 56.553 58.000 -0.044 0.000 0.951 19 F CB 0.513 39.502 39.000 -0.017 0.000 1.344 19 F HN 0.302 nan 8.300 nan 0.000 0.462 20 Y N -0.140 120.210 120.300 0.084 0.000 2.567 20 Y HA 0.671 5.221 4.550 -0.000 0.000 0.333 20 Y C 0.161 176.041 175.900 -0.033 0.000 1.106 20 Y CA -0.648 57.381 58.100 -0.119 0.000 1.157 20 Y CB 2.187 40.600 38.460 -0.077 0.000 1.277 20 Y HN 0.892 nan 8.280 nan 0.000 0.490 21 T N 0.614 115.243 114.554 0.125 0.000 2.886 21 T HA 0.650 5.000 4.350 -0.000 0.000 0.292 21 T C -0.889 173.867 174.700 0.095 0.000 1.012 21 T CA -0.165 62.003 62.100 0.113 0.000 0.982 21 T CB 1.226 70.120 68.868 0.043 0.000 1.018 21 T HN 0.804 nan 8.240 nan 0.000 0.451 22 T N 1.733 116.340 114.554 0.090 0.000 2.658 22 T HA 0.690 5.040 4.350 -0.000 0.000 0.305 22 T C -0.841 173.892 174.700 0.055 0.000 1.551 22 T CA 0.091 62.225 62.100 0.058 0.000 0.985 22 T CB 1.088 69.981 68.868 0.042 0.000 1.731 22 T HN 1.038 nan 8.240 nan 0.000 0.486 23 T N -0.009 114.568 114.554 0.039 0.000 0.000 23 T HA 0.890 5.240 4.350 -0.000 0.000 0.000 23 T C -1.064 173.653 174.700 0.030 0.000 0.000 23 T CA -0.709 61.411 62.100 0.035 0.000 0.000 23 T CB 1.926 70.811 68.868 0.027 0.000 0.000 23 T HN 0.795 nan 8.240 nan 0.000 0.000 24 K N 0.667 121.083 120.400 0.026 0.000 2.653 24 K HA 0.151 4.471 4.320 -0.000 0.000 0.274 24 K C -1.937 174.674 176.600 0.019 0.000 0.974 24 K CA -0.564 55.737 56.287 0.022 0.000 0.868 24 K CB 1.790 34.306 32.500 0.026 0.000 1.408 24 K HN 0.690 nan 8.250 nan 0.000 0.397 25 N N 3.429 122.138 118.700 0.016 0.000 2.466 25 N HA -0.003 4.737 4.740 -0.000 0.000 0.263 25 N C 0.639 176.157 175.510 0.014 0.000 1.178 25 N CA 0.277 53.335 53.050 0.013 0.000 0.983 25 N CB 0.944 39.437 38.487 0.011 0.000 1.331 25 N HN 0.605 nan 8.380 nan 0.000 0.500 26 K N 3.718 124.127 120.400 0.014 0.000 2.127 26 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 26 K C 1.571 178.178 176.600 0.012 0.000 1.047 26 K CA 1.499 57.794 56.287 0.014 0.000 0.927 26 K CB 0.084 32.592 32.500 0.013 0.000 0.716 26 K HN 0.447 nan 8.250 nan 0.000 0.450 27 R N -0.333 120.173 120.500 0.010 0.000 2.124 27 R HA -0.089 4.251 4.340 -0.000 0.000 0.215 27 R C 2.392 178.697 176.300 0.008 0.000 1.145 27 R CA 2.014 58.119 56.100 0.009 0.000 0.898 27 R CB -1.310 28.994 30.300 0.008 0.000 0.790 27 R HN 0.577 nan 8.270 nan 0.000 0.458 28 T N 1.254 115.812 114.554 0.008 0.000 2.567 28 T HA -0.199 4.151 4.350 -0.000 0.000 0.261 28 T C 0.664 175.369 174.700 0.008 0.000 1.123 28 T CA 1.410 63.514 62.100 0.008 0.000 1.166 28 T CB -0.345 68.528 68.868 0.007 0.000 0.860 28 T HN 0.044 nan 8.240 nan 0.000 0.436 29 K N 2.641 123.046 120.400 0.010 0.000 2.266 29 K HA 0.369 4.689 4.320 -0.000 0.000 0.274 29 K C -2.204 174.404 176.600 0.012 0.000 1.090 29 K CA -2.713 53.580 56.287 0.011 0.000 0.925 29 K CB 1.398 33.905 32.500 0.012 0.000 1.225 29 K HN 0.234 nan 8.250 nan 0.000 0.458 30 P HA -0.182 nan 4.420 nan 0.000 0.213 30 P C 0.116 177.424 177.300 0.013 0.000 1.170 30 P CA 1.187 64.294 63.100 0.011 0.000 0.893 30 P CB 0.099 31.805 31.700 0.009 0.000 0.784 31 E N 2.395 122.603 120.200 0.014 0.000 2.508 31 E HA -0.122 4.228 4.350 -0.000 0.000 0.266 31 E C -0.196 176.416 176.600 0.020 0.000 1.010 31 E CA 0.345 56.755 56.400 0.016 0.000 0.955 31 E CB 0.012 29.721 29.700 0.016 0.000 0.946 31 E HN 0.305 nan 8.360 nan 0.000 0.454 32 K N 2.106 122.520 120.400 0.023 0.000 2.174 32 K HA 0.397 4.717 4.320 -0.000 0.000 0.275 32 K C 0.033 176.655 176.600 0.036 0.000 1.015 32 K CA -1.002 55.303 56.287 0.030 0.000 0.933 32 K CB 0.836 33.354 32.500 0.030 0.000 1.025 32 K HN 0.363 nan 8.250 nan 0.000 0.463 33 L N 2.502 123.750 121.223 0.042 0.000 2.410 33 L HA 0.110 4.450 4.340 -0.000 0.000 0.273 33 L C -0.936 175.973 176.870 0.064 0.000 1.152 33 L CA 0.852 55.720 54.840 0.047 0.000 0.855 33 L CB 0.032 42.119 42.059 0.047 0.000 1.129 33 L HN 0.786 nan 8.230 nan 0.000 0.463 34 E N 6.631 126.868 120.200 0.062 0.000 2.275 34 E HA 0.512 4.862 4.350 -0.000 0.000 0.270 34 E C -0.507 176.138 176.600 0.075 0.000 0.882 34 E CA -0.441 56.007 56.400 0.080 0.000 0.758 34 E CB 1.855 31.594 29.700 0.064 0.000 1.195 34 E HN 0.728 nan 8.360 nan 0.000 0.419 35 L N -0.701 120.582 121.223 0.100 0.000 3.659 35 L HA 0.350 4.690 4.340 -0.000 0.000 0.372 35 L C -0.917 176.000 176.870 0.079 0.000 1.332 35 L CA -0.886 53.995 54.840 0.069 0.000 1.045 35 L CB -0.192 41.884 42.059 0.028 0.000 1.360 35 L HN 0.443 nan 8.230 nan 0.000 0.600 36 K N 0.343 120.839 120.400 0.161 0.000 0.828 36 K HA -0.113 4.207 4.320 -0.000 0.000 0.748 36 K C -0.474 176.155 176.600 0.048 0.000 2.472 36 K CA 1.344 57.753 56.287 0.203 0.000 1.651 36 K CB -0.613 31.988 32.500 0.168 0.000 2.739 36 K HN 0.492 nan 8.250 nan 0.000 0.233 37 K N -1.198 119.246 120.400 0.073 0.000 3.499 37 K HA 0.513 4.833 4.320 -0.000 0.000 0.407 37 K C -1.948 174.567 176.600 -0.141 0.000 0.972 37 K CA -0.630 55.543 56.287 -0.189 0.000 0.764 37 K CB 0.494 32.490 32.500 -0.839 0.000 1.440 37 K HN 0.415 nan 8.250 nan 0.000 0.509 38 F N 3.172 122.889 119.950 -0.389 0.000 2.612 38 F HA 0.374 4.901 4.527 0.000 0.000 0.332 38 F C -1.660 174.026 175.800 -0.189 0.000 1.167 38 F CA -0.902 56.851 58.000 -0.412 0.000 0.970 38 F CB 0.983 39.536 39.000 -0.745 0.000 1.234 38 F HN 0.348 nan 8.300 nan 0.000 0.453 39 D N 7.189 127.114 120.400 -0.791 0.000 2.317 39 D HA 0.310 4.950 4.640 -0.000 0.000 0.234 39 D C -2.408 173.175 176.300 -1.195 0.000 1.112 39 D CA -2.316 50.999 54.000 -1.143 0.000 0.840 39 D CB 1.743 42.106 40.800 -0.727 0.000 1.078 39 D HN 0.256 nan 8.370 nan 0.000 0.486 40 P HA -0.280 nan 4.420 nan 0.000 0.219 40 P C 1.754 178.869 177.300 -0.307 0.000 1.158 40 P CA 2.278 64.999 63.100 -0.632 0.000 0.895 40 P CB 0.060 31.577 31.700 -0.305 0.000 0.792 41 V N -2.150 117.614 119.914 -0.251 0.000 2.220 41 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 41 V C 2.108 178.157 176.094 -0.075 0.000 1.053 41 V CA 2.748 64.980 62.300 -0.113 0.000 1.019 41 V CB -2.136 29.643 31.823 -0.074 0.000 0.646 41 V HN -0.043 nan 8.190 nan 0.000 0.455 42 V N 0.194 120.058 119.914 -0.084 0.000 3.026 42 V HA -0.098 4.022 4.120 -0.000 0.000 0.265 42 V C 1.920 178.042 176.094 0.046 0.000 1.121 42 V CA 1.772 64.064 62.300 -0.013 0.000 1.142 42 V CB -1.640 30.182 31.823 -0.001 0.000 0.730 42 V HN 0.773 nan 8.190 nan 0.000 0.503 43 R N -1.035 119.490 120.500 0.041 0.000 3.946 43 R HA -0.188 4.152 4.340 -0.000 0.000 0.329 43 R C 0.079 176.672 176.300 0.488 0.000 1.209 43 R CA 0.972 57.249 56.100 0.295 0.000 0.909 43 R CB -1.230 29.180 30.300 0.183 0.000 1.355 43 R HN 0.536 nan 8.270 nan 0.000 0.539 44 Q N -0.577 119.446 119.800 0.372 0.000 2.421 44 Q HA 0.316 4.656 4.340 -0.000 0.000 0.280 44 Q C -0.695 175.547 176.000 0.402 0.000 1.085 44 Q CA -0.912 55.103 55.803 0.354 0.000 0.807 44 Q CB 1.449 30.304 28.738 0.195 0.000 1.405 44 Q HN 0.179 nan 8.270 nan 0.000 0.419 45 H N -0.270 118.984 119.070 0.306 0.000 2.771 45 H HA 0.482 5.038 4.556 -0.000 0.000 0.364 45 H C -0.268 175.180 175.328 0.201 0.000 1.133 45 H CA 0.497 56.703 56.048 0.263 0.000 1.423 45 H CB 0.938 30.785 29.762 0.141 0.000 1.425 45 H HN 0.249 nan 8.280 nan 0.000 0.606 46 V N 2.986 123.102 119.914 0.338 0.000 3.279 46 V HA 0.158 4.278 4.120 -0.000 0.000 0.281 46 V C -1.084 175.209 176.094 0.332 0.000 1.601 46 V CA -0.858 61.603 62.300 0.268 0.000 1.044 46 V CB 1.482 33.419 31.823 0.191 0.000 1.205 46 V HN 0.579 nan 8.190 nan 0.000 0.464 47 I N 3.254 123.956 120.570 0.220 0.000 2.892 47 I HA 0.206 4.376 4.170 -0.000 0.000 0.287 47 I C -0.678 175.598 176.117 0.264 0.000 1.205 47 I CA 0.969 62.398 61.300 0.216 0.000 1.409 47 I CB 0.074 38.140 38.000 0.109 0.000 1.367 47 I HN 0.515 nan 8.210 nan 0.000 0.597 48 Y N 4.391 124.738 120.300 0.080 0.000 2.329 48 Y HA 0.455 5.005 4.550 -0.000 0.000 0.328 48 Y C 0.116 176.063 175.900 0.079 0.000 0.992 48 Y CA -0.841 57.319 58.100 0.099 0.000 1.151 48 Y CB 1.611 40.147 38.460 0.126 0.000 1.150 48 Y HN 0.449 nan 8.280 nan 0.000 0.450 49 K N 1.135 121.595 120.400 0.101 0.000 2.450 49 K HA 0.438 4.758 4.320 -0.000 0.000 0.248 49 K C -0.790 175.865 176.600 0.091 0.000 1.056 49 K CA -0.520 55.816 56.287 0.082 0.000 0.974 49 K CB 0.658 33.177 32.500 0.032 0.000 1.334 49 K HN 0.571 nan 8.250 nan 0.000 0.516 50 E N -0.590 119.647 120.200 0.063 0.000 7.387 50 E HA -0.195 4.155 4.350 -0.000 0.000 0.318 50 E C -1.855 174.790 176.600 0.074 0.000 0.824 50 E CA 0.933 57.367 56.400 0.056 0.000 1.347 50 E CB -0.940 28.787 29.700 0.045 0.000 0.927 50 E HN 0.632 nan 8.360 nan 0.000 0.269 51 A N 5.690 128.544 122.820 0.056 0.000 3.224 51 A HA 0.310 4.630 4.320 -0.000 0.000 0.198 51 A C 0.285 177.892 177.584 0.039 0.000 1.080 51 A CA 0.384 52.455 52.037 0.056 0.000 1.184 51 A CB 0.291 19.328 19.000 0.062 0.000 1.277 51 A HN 0.543 nan 8.150 nan 0.000 0.680 52 K N 0.000 120.419 120.400 0.032 0.000 0.000 52 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 52 K CA 0.000 56.301 56.287 0.023 0.000 0.000 52 K CB 0.000 32.513 32.500 0.022 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000