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 1vt2_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 0.000 174.901 174.900 0.001 0.000 0.946 3 G CA 0.000 45.100 45.100 0.001 0.000 0.502 4 I N -1.186 119.385 120.570 0.001 0.000 4.124 4 I HA -0.295 3.875 4.170 0.000 0.000 0.108 4 I C 1.241 177.359 176.117 0.002 0.000 0.470 4 I CA 1.508 62.809 61.300 0.001 0.000 1.213 4 I CB -0.578 37.423 38.000 0.002 0.000 1.074 4 I HN 0.516 nan 8.210 nan 0.000 0.185 5 R N 2.273 122.774 120.500 0.002 0.000 2.428 5 R HA 0.531 4.871 4.340 0.000 0.000 0.294 5 R C -0.203 176.098 176.300 0.002 0.000 1.000 5 R CA -0.513 55.589 56.100 0.003 0.000 0.960 5 R CB 1.210 31.513 30.300 0.005 0.000 1.076 5 R HN 0.243 nan 8.270 nan 0.000 0.475 6 E N 1.870 122.071 120.200 0.002 0.000 2.283 6 E HA 0.193 4.543 4.350 0.000 0.000 0.271 6 E C -0.578 176.022 176.600 0.001 0.000 1.031 6 E CA -0.571 55.829 56.400 -0.000 0.000 0.868 6 E CB 1.504 31.203 29.700 -0.002 0.000 1.094 6 E HN 0.117 nan 8.360 nan 0.000 0.401 7 K N 1.741 122.140 120.400 -0.003 0.000 2.205 7 K HA 0.287 4.607 4.320 0.000 0.000 0.279 7 K C -0.552 176.046 176.600 -0.003 0.000 1.027 7 K CA -0.540 55.746 56.287 -0.001 0.000 0.932 7 K CB 0.649 33.146 32.500 -0.006 0.000 1.032 7 K HN 0.226 nan 8.250 nan 0.000 0.466 8 I N 2.988 123.562 120.570 0.008 0.000 2.648 8 I HA 0.269 4.439 4.170 0.000 0.000 0.304 8 I C -0.273 175.856 176.117 0.021 0.000 1.009 8 I CA -1.093 60.216 61.300 0.014 0.000 1.114 8 I CB 1.656 39.675 38.000 0.032 0.000 1.293 8 I HN 0.528 nan 8.210 nan 0.000 0.449 9 K N 5.167 125.574 120.400 0.013 0.000 2.559 9 K HA 0.509 4.829 4.320 0.000 0.000 0.249 9 K C -1.492 175.161 176.600 0.089 0.000 0.958 9 K CA -0.882 55.420 56.287 0.025 0.000 0.901 9 K CB 1.568 33.995 32.500 -0.122 0.000 1.124 9 K HN 0.105 nan 8.250 nan 0.000 0.437 10 L N 3.528 124.859 121.223 0.180 0.000 2.369 10 L HA 0.166 4.506 4.340 0.000 0.000 0.279 10 L C 0.121 177.210 176.870 0.364 0.000 1.108 10 L CA -0.513 54.466 54.840 0.231 0.000 0.852 10 L CB 0.534 42.712 42.059 0.197 0.000 1.169 10 L HN 0.434 nan 8.230 nan 0.000 0.452 11 V N 1.778 121.849 119.914 0.261 0.000 2.686 11 V HA 0.338 4.458 4.120 0.000 0.000 0.295 11 V C 0.887 176.986 176.094 0.009 0.000 1.057 11 V CA -0.697 61.723 62.300 0.200 0.000 1.012 11 V CB 1.454 33.319 31.823 0.070 0.000 1.006 11 V HN 0.834 nan 8.190 nan 0.000 0.477 12 S N 1.816 117.392 115.700 -0.208 0.000 2.564 12 S HA 0.115 4.585 4.470 0.000 0.000 0.278 12 S C 1.328 175.664 174.600 -0.440 0.000 1.333 12 S CA 0.041 57.738 58.200 -0.839 0.000 1.048 12 S CB 0.836 63.740 63.200 -0.495 0.000 0.900 12 S HN 1.093 nan 8.310 nan 0.000 0.505 13 S N 3.238 118.659 115.700 -0.465 0.000 2.558 13 S HA 0.374 4.844 4.470 0.000 0.000 0.217 13 S C 0.634 175.129 174.600 -0.176 0.000 0.975 13 S CA -0.017 58.042 58.200 -0.234 0.000 0.912 13 S CB -0.059 63.033 63.200 -0.181 0.000 0.776 13 S HN 0.791 nan 8.310 nan 0.000 0.526 14 A N 0.844 123.540 122.820 -0.207 0.000 2.248 14 A HA 0.750 5.070 4.320 0.000 0.000 0.316 14 A C 1.337 178.861 177.584 -0.099 0.000 1.101 14 A CA -0.302 51.657 52.037 -0.131 0.000 0.875 14 A CB -0.102 18.821 19.000 -0.128 0.000 1.207 14 A HN 0.371 nan 8.150 nan 0.000 0.504 15 G N -0.253 108.509 108.800 -0.063 0.000 2.708 15 G HA2 0.178 4.138 3.960 0.000 0.000 0.210 15 G HA3 0.178 4.138 3.960 0.000 0.000 0.210 15 G C 0.732 175.619 174.900 -0.022 0.000 1.141 15 G CA 1.030 46.108 45.100 -0.037 0.000 0.788 15 G HN 1.093 nan 8.290 nan 0.000 0.531 16 T N -2.466 112.070 114.554 -0.030 0.000 2.919 16 T HA 0.442 4.792 4.350 0.000 0.000 0.302 16 T C 1.628 176.358 174.700 0.050 0.000 1.031 16 T CA 0.060 62.165 62.100 0.009 0.000 1.127 16 T CB 1.951 70.830 68.868 0.019 0.000 0.952 16 T HN 0.006 nan 8.240 nan 0.000 0.540 17 G N 0.717 109.563 108.800 0.076 0.000 2.394 17 G HA2 -0.102 3.858 3.960 0.000 0.000 0.214 17 G HA3 -0.102 3.858 3.960 0.000 0.000 0.214 17 G C 0.767 175.763 174.900 0.161 0.000 1.176 17 G CA 0.217 45.385 45.100 0.113 0.000 0.786 17 G HN 1.082 nan 8.290 nan 0.000 0.533 18 H N 0.459 119.529 119.070 -0.000 0.000 3.144 18 H HA 0.090 4.646 4.556 0.000 0.000 0.336 18 H C -0.352 175.028 175.328 0.085 0.000 1.065 18 H CA 0.916 56.879 56.048 -0.143 0.000 1.338 18 H CB -0.031 29.675 29.762 -0.093 0.000 1.251 18 H HN 0.205 nan 8.280 nan 0.000 0.602 19 F N 2.013 121.562 119.950 -0.669 0.000 2.692 19 F HA 0.457 4.984 4.527 0.000 0.000 0.320 19 F C -1.645 173.875 175.800 -0.466 0.000 1.123 19 F CA -1.231 56.559 58.000 -0.351 0.000 0.961 19 F CB 0.559 39.513 39.000 -0.076 0.000 1.383 19 F HN 0.324 nan 8.300 nan 0.000 0.483 20 Y N -0.321 119.946 120.300 -0.054 0.000 2.679 20 Y HA 0.731 5.281 4.550 -0.000 0.000 0.331 20 Y C -0.025 175.943 175.900 0.113 0.000 1.183 20 Y CA -0.863 57.193 58.100 -0.075 0.000 1.290 20 Y CB 1.857 40.188 38.460 -0.215 0.000 1.489 20 Y HN 0.831 nan 8.280 nan 0.000 0.583 21 T N 0.513 115.122 114.554 0.091 0.000 3.767 21 T HA 0.457 4.807 4.350 0.000 0.000 0.360 21 T C -1.118 173.595 174.700 0.021 0.000 1.181 21 T CA -0.295 61.841 62.100 0.059 0.000 1.110 21 T CB 0.601 69.501 68.868 0.055 0.000 1.201 21 T HN 0.782 nan 8.240 nan 0.000 0.474 22 T N 1.909 116.492 114.554 0.048 0.000 2.647 22 T HA 0.799 5.149 4.350 0.000 0.000 0.295 22 T C -0.735 173.984 174.700 0.031 0.000 1.126 22 T CA 0.083 62.209 62.100 0.043 0.000 1.040 22 T CB 1.522 70.440 68.868 0.083 0.000 1.472 22 T HN 1.000 nan 8.240 nan 0.000 0.500 23 T N 0.661 115.233 114.554 0.030 0.000 2.875 23 T HA 0.768 5.118 4.350 0.000 0.000 0.284 23 T C -0.717 173.998 174.700 0.025 0.000 0.995 23 T CA -0.673 61.440 62.100 0.022 0.000 1.060 23 T CB 1.159 70.037 68.868 0.017 0.000 0.967 23 T HN 0.705 nan 8.240 nan 0.000 0.476 24 K N 2.245 122.656 120.400 0.019 0.000 2.592 24 K HA 0.146 4.466 4.320 0.000 0.000 0.259 24 K C -1.852 174.755 176.600 0.012 0.000 0.937 24 K CA -0.565 55.733 56.287 0.018 0.000 0.874 24 K CB 1.496 34.009 32.500 0.022 0.000 1.339 24 K HN 0.785 nan 8.250 nan 0.000 0.425 25 N N 3.928 122.635 118.700 0.011 0.000 2.422 25 N HA 0.054 4.794 4.740 0.000 0.000 0.266 25 N C 0.515 176.030 175.510 0.007 0.000 1.007 25 N CA -0.040 53.015 53.050 0.008 0.000 0.941 25 N CB 1.725 40.216 38.487 0.007 0.000 1.115 25 N HN 0.647 nan 8.380 nan 0.000 0.492 26 K N 4.259 124.663 120.400 0.005 0.000 1.980 26 K HA -0.162 4.158 4.320 0.000 0.000 0.223 26 K C 1.548 178.151 176.600 0.005 0.000 1.052 26 K CA 1.930 58.219 56.287 0.005 0.000 0.974 26 K CB -0.128 32.373 32.500 0.002 0.000 0.734 26 K HN 0.577 nan 8.250 nan 0.000 0.447 27 R N -0.126 120.376 120.500 0.004 0.000 2.127 27 R HA -0.115 4.225 4.340 0.000 0.000 0.238 27 R C 2.372 178.675 176.300 0.005 0.000 1.134 27 R CA 1.834 57.936 56.100 0.004 0.000 0.975 27 R CB -0.803 29.499 30.300 0.003 0.000 0.865 27 R HN 0.667 nan 8.270 nan 0.000 0.447 28 T N -0.975 113.582 114.554 0.006 0.000 2.737 28 T HA -0.061 4.289 4.350 0.000 0.000 0.265 28 T C 0.698 175.403 174.700 0.007 0.000 1.038 28 T CA 0.862 62.966 62.100 0.007 0.000 1.144 28 T CB 0.172 69.045 68.868 0.007 0.000 0.866 28 T HN -0.035 nan 8.240 nan 0.000 0.434 29 K N 1.599 122.004 120.400 0.008 0.000 2.716 29 K HA 0.308 4.628 4.320 0.000 0.000 0.249 29 K C -2.795 173.810 176.600 0.009 0.000 1.004 29 K CA -1.653 54.640 56.287 0.009 0.000 0.968 29 K CB 2.458 34.965 32.500 0.012 0.000 1.214 29 K HN 0.058 nan 8.250 nan 0.000 0.476 30 P HA -0.119 nan 4.420 nan 0.000 0.221 30 P C 0.063 177.368 177.300 0.008 0.000 1.155 30 P CA 0.815 63.919 63.100 0.007 0.000 0.812 30 P CB 0.316 32.019 31.700 0.005 0.000 0.801 31 E N 1.758 121.963 120.200 0.009 0.000 2.316 31 E HA 0.067 4.417 4.350 0.000 0.000 0.275 31 E C -0.393 176.215 176.600 0.012 0.000 1.029 31 E CA -0.209 56.197 56.400 0.009 0.000 0.871 31 E CB 0.769 30.474 29.700 0.009 0.000 1.022 31 E HN 0.154 nan 8.360 nan 0.000 0.418 32 K N 1.656 122.064 120.400 0.013 0.000 2.402 32 K HA 0.057 4.377 4.320 0.000 0.000 0.265 32 K C -0.207 176.406 176.600 0.022 0.000 0.978 32 K CA -0.298 55.999 56.287 0.017 0.000 0.913 32 K CB 0.231 32.740 32.500 0.015 0.000 0.954 32 K HN 0.307 nan 8.250 nan 0.000 0.511 33 L N 2.477 123.718 121.223 0.029 0.000 2.296 33 L HA 0.277 4.617 4.340 0.000 0.000 0.286 33 L C -0.651 176.243 176.870 0.040 0.000 1.023 33 L CA -0.011 54.850 54.840 0.035 0.000 0.812 33 L CB 1.263 43.347 42.059 0.041 0.000 1.223 33 L HN 0.566 nan 8.230 nan 0.000 0.421 34 E N 3.818 124.040 120.200 0.036 0.000 2.256 34 E HA 0.745 5.096 4.350 0.000 0.000 0.267 34 E C -0.058 176.566 176.600 0.040 0.000 0.892 34 E CA -0.473 55.952 56.400 0.040 0.000 0.775 34 E CB 2.061 31.778 29.700 0.029 0.000 1.207 34 E HN 0.502 nan 8.360 nan 0.000 0.420 35 L N -1.379 119.873 121.223 0.048 0.000 4.269 35 L HA 0.420 4.760 4.340 0.000 0.000 0.423 35 L C -0.872 176.034 176.870 0.060 0.000 1.158 35 L CA -0.880 53.987 54.840 0.046 0.000 1.472 35 L CB -0.148 41.935 42.059 0.039 0.000 1.521 35 L HN 0.376 nan 8.230 nan 0.000 0.603 36 K N 2.153 122.602 120.400 0.081 0.000 6.536 36 K HA -0.046 4.274 4.320 0.000 0.000 0.703 36 K C -1.057 175.626 176.600 0.139 0.000 1.892 36 K CA 0.726 57.090 56.287 0.127 0.000 1.651 36 K CB -0.287 32.291 32.500 0.130 0.000 1.852 36 K HN 0.267 nan 8.250 nan 0.000 0.324 37 K N 3.112 123.582 120.400 0.116 0.000 2.471 37 K HA 0.319 4.639 4.320 0.000 0.000 0.252 37 K C -0.107 176.489 176.600 -0.006 0.000 0.938 37 K CA -0.846 55.387 56.287 -0.089 0.000 0.796 37 K CB 1.123 33.172 32.500 -0.751 0.000 1.161 37 K HN 0.288 nan 8.250 nan 0.000 0.425 38 F N 3.176 122.952 119.950 -0.290 0.000 2.646 38 F HA -0.074 4.453 4.527 -0.000 0.000 0.321 38 F C 0.699 176.472 175.800 -0.046 0.000 1.241 38 F CA 1.140 58.927 58.000 -0.354 0.000 1.365 38 F CB 0.559 39.257 39.000 -0.504 0.000 1.143 38 F HN 0.667 nan 8.300 nan 0.000 0.601 39 D N 1.248 121.123 120.400 -0.876 0.000 2.648 39 D HA 0.201 4.841 4.640 0.000 0.000 0.244 39 D C -2.897 173.040 176.300 -0.605 0.000 1.244 39 D CA -1.444 52.321 54.000 -0.392 0.000 0.772 39 D CB 1.491 42.322 40.800 0.052 0.000 1.379 39 D HN 0.135 nan 8.370 nan 0.000 0.428 40 P HA 0.172 nan 4.420 nan 0.000 0.255 40 P C 0.956 178.186 177.300 -0.117 0.000 1.248 40 P CA 0.175 63.204 63.100 -0.118 0.000 0.807 40 P CB 0.567 32.194 31.700 -0.121 0.000 1.150 41 V N -2.053 117.774 119.914 -0.144 0.000 3.570 41 V HA 0.061 4.181 4.120 0.000 0.000 0.257 41 V C 1.668 177.705 176.094 -0.095 0.000 1.272 41 V CA 0.636 62.884 62.300 -0.086 0.000 1.079 41 V CB 0.261 32.055 31.823 -0.049 0.000 0.829 41 V HN -0.131 nan 8.190 nan 0.000 0.454 42 V N -0.488 119.333 119.914 -0.155 0.000 3.578 42 V HA 0.230 4.350 4.120 0.000 0.000 0.290 42 V C 1.270 177.269 176.094 -0.159 0.000 1.376 42 V CA 0.144 62.361 62.300 -0.138 0.000 1.083 42 V CB -0.390 31.350 31.823 -0.138 0.000 0.911 42 V HN 0.579 nan 8.190 nan 0.000 0.433 43 R N 0.225 120.581 120.500 -0.239 0.000 3.722 43 R HA -0.205 4.135 4.340 0.000 0.000 0.284 43 R C 0.278 176.548 176.300 -0.050 0.000 1.165 43 R CA 0.728 56.761 56.100 -0.111 0.000 0.779 43 R CB -1.041 29.285 30.300 0.043 0.000 1.179 43 R HN 0.402 nan 8.270 nan 0.000 0.491 44 Q N -0.715 118.925 119.800 -0.268 0.000 2.418 44 Q HA 0.207 4.547 4.340 0.000 0.000 0.282 44 Q C -1.219 174.716 176.000 -0.110 0.000 1.044 44 Q CA -0.848 54.929 55.803 -0.043 0.000 0.813 44 Q CB 1.387 30.122 28.738 -0.005 0.000 1.428 44 Q HN 0.301 nan 8.270 nan 0.000 0.402 45 H N 0.467 119.596 119.070 0.098 0.000 3.513 45 H HA 0.205 4.761 4.556 -0.000 0.000 0.253 45 H C 0.377 175.732 175.328 0.046 0.000 1.514 45 H CA 0.352 56.477 56.048 0.127 0.000 1.565 45 H CB 0.042 29.900 29.762 0.160 0.000 1.776 45 H HN 0.137 nan 8.280 nan 0.000 0.562 46 V N 3.255 123.194 119.914 0.041 0.000 3.264 46 V HA 0.067 4.187 4.120 0.000 0.000 0.304 46 V C 0.288 176.414 176.094 0.054 0.000 1.086 46 V CA -0.547 61.755 62.300 0.004 0.000 1.090 46 V CB 0.639 32.396 31.823 -0.110 0.000 1.112 46 V HN 0.505 nan 8.190 nan 0.000 0.472 47 I N 4.632 125.197 120.570 -0.009 0.000 2.276 47 I HA 0.279 4.449 4.170 0.000 0.000 0.290 47 I C -0.583 175.517 176.117 -0.028 0.000 1.109 47 I CA 0.180 61.490 61.300 0.016 0.000 1.229 47 I CB -0.076 37.926 38.000 0.003 0.000 1.452 47 I HN 0.416 nan 8.210 nan 0.000 0.497 48 Y N 6.484 126.749 120.300 -0.059 0.000 2.377 48 Y HA 0.320 4.870 4.550 -0.000 0.000 0.330 48 Y C 0.849 176.720 175.900 -0.048 0.000 1.108 48 Y CA 0.272 58.325 58.100 -0.078 0.000 1.308 48 Y CB 0.704 39.062 38.460 -0.169 0.000 1.216 48 Y HN 0.543 nan 8.280 nan 0.000 0.518 49 K N 1.383 121.836 120.400 0.087 0.000 2.263 49 K HA 0.606 4.926 4.320 0.000 0.000 0.249 49 K C -1.180 175.464 176.600 0.073 0.000 1.076 49 K CA -1.042 55.282 56.287 0.063 0.000 0.884 49 K CB 1.888 34.398 32.500 0.016 0.000 1.394 49 K HN 0.451 nan 8.250 nan 0.000 0.476 50 E N -0.797 119.431 120.200 0.047 0.000 7.510 50 E HA -0.135 4.215 4.350 0.000 0.000 0.317 50 E C -1.990 174.638 176.600 0.046 0.000 0.733 50 E CA 0.788 57.211 56.400 0.039 0.000 1.377 50 E CB -0.903 28.817 29.700 0.032 0.000 0.921 50 E HN 0.899 nan 8.360 nan 0.000 0.263 51 A N 5.598 128.437 122.820 0.032 0.000 3.370 51 A HA 0.538 4.858 4.320 0.000 0.000 0.295 51 A C 0.102 177.696 177.584 0.016 0.000 1.030 51 A CA 0.553 52.608 52.037 0.030 0.000 0.883 51 A CB 0.445 19.466 19.000 0.035 0.000 1.191 51 A HN 0.578 nan 8.150 nan 0.000 0.507 52 K N 0.000 120.405 120.400 0.008 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 32.501 32.500 0.002 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000