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 3og0_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 0.000 174.902 174.900 0.003 0.000 0.946 3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 4 I N -1.145 119.427 120.570 0.002 0.000 3.948 4 I HA -0.284 3.886 4.170 0.000 0.000 0.138 4 I C 1.049 177.169 176.117 0.004 0.000 0.375 4 I CA 1.475 62.777 61.300 0.003 0.000 1.240 4 I CB -0.524 37.478 38.000 0.003 0.000 1.093 4 I HN 0.529 nan 8.210 nan 0.000 0.205 5 R N 2.187 122.689 120.500 0.004 0.000 2.393 5 R HA 0.538 4.878 4.340 0.000 0.000 0.310 5 R C -0.114 176.190 176.300 0.006 0.000 0.968 5 R CA -0.600 55.504 56.100 0.006 0.000 0.867 5 R CB 1.418 31.723 30.300 0.007 0.000 1.124 5 R HN 0.219 nan 8.270 nan 0.000 0.450 6 E N 2.052 122.256 120.200 0.007 0.000 2.371 6 E HA 0.122 4.472 4.350 0.000 0.000 0.257 6 E C -0.462 176.143 176.600 0.008 0.000 1.134 6 E CA -0.250 56.154 56.400 0.006 0.000 0.919 6 E CB 1.045 30.748 29.700 0.005 0.000 1.025 6 E HN 0.134 nan 8.360 nan 0.000 0.438 7 K N 1.670 122.074 120.400 0.007 0.000 2.183 7 K HA 0.299 4.619 4.320 0.000 0.000 0.274 7 K C -0.577 176.032 176.600 0.014 0.000 1.009 7 K CA -0.591 55.703 56.287 0.010 0.000 0.888 7 K CB 0.734 33.239 32.500 0.008 0.000 1.078 7 K HN 0.235 nan 8.250 nan 0.000 0.459 8 I N 2.923 123.508 120.570 0.026 0.000 2.822 8 I HA 0.314 4.484 4.170 0.000 0.000 0.312 8 I C -0.168 175.984 176.117 0.057 0.000 1.011 8 I CA -0.941 60.381 61.300 0.038 0.000 1.105 8 I CB 1.554 39.584 38.000 0.050 0.000 1.291 8 I HN 0.569 nan 8.210 nan 0.000 0.474 9 K N 4.451 124.892 120.400 0.068 0.000 2.690 9 K HA 0.413 4.733 4.320 0.000 0.000 0.243 9 K C -1.612 175.082 176.600 0.156 0.000 0.982 9 K CA -0.790 55.566 56.287 0.115 0.000 0.955 9 K CB 1.305 33.817 32.500 0.020 0.000 1.185 9 K HN 0.145 nan 8.250 nan 0.000 0.467 10 L N 3.330 124.695 121.223 0.237 0.000 2.485 10 L HA 0.151 4.491 4.340 0.000 0.000 0.279 10 L C 0.390 177.494 176.870 0.390 0.000 1.124 10 L CA -0.306 54.694 54.840 0.267 0.000 0.888 10 L CB 0.034 42.243 42.059 0.250 0.000 1.217 10 L HN 0.426 nan 8.230 nan 0.000 0.464 11 V N 2.346 122.418 119.914 0.262 0.000 2.775 11 V HA 0.124 4.244 4.120 0.000 0.000 0.299 11 V C 1.090 177.219 176.094 0.057 0.000 1.062 11 V CA -0.325 62.099 62.300 0.207 0.000 1.063 11 V CB 1.450 33.316 31.823 0.071 0.000 0.994 11 V HN 0.885 nan 8.190 nan 0.000 0.483 12 S N 2.077 117.689 115.700 -0.146 0.000 2.549 12 S HA 0.095 4.565 4.470 0.000 0.000 0.279 12 S C 1.353 175.683 174.600 -0.449 0.000 1.321 12 S CA -0.001 57.688 58.200 -0.852 0.000 1.054 12 S CB 0.841 63.731 63.200 -0.517 0.000 0.899 12 S HN 1.080 nan 8.310 nan 0.000 0.497 13 S N 3.466 118.873 115.700 -0.487 0.000 2.562 13 S HA 0.336 4.806 4.470 0.000 0.000 0.221 13 S C 0.630 175.120 174.600 -0.184 0.000 0.975 13 S CA 0.046 58.101 58.200 -0.242 0.000 0.918 13 S CB -0.126 62.963 63.200 -0.185 0.000 0.772 13 S HN 0.807 nan 8.310 nan 0.000 0.531 14 A N 0.610 123.299 122.820 -0.219 0.000 2.261 14 A HA 0.768 5.088 4.320 0.000 0.000 0.323 14 A C 1.386 178.911 177.584 -0.098 0.000 1.107 14 A CA -0.333 51.622 52.037 -0.136 0.000 0.883 14 A CB 0.017 18.936 19.000 -0.134 0.000 1.251 14 A HN 0.340 nan 8.150 nan 0.000 0.502 15 G N -0.330 108.433 108.800 -0.061 0.000 2.586 15 G HA2 0.072 4.032 3.960 0.000 0.000 0.215 15 G HA3 0.072 4.032 3.960 0.000 0.000 0.215 15 G C 0.826 175.718 174.900 -0.013 0.000 1.128 15 G CA 1.222 46.302 45.100 -0.033 0.000 0.774 15 G HN 1.220 nan 8.290 nan 0.000 0.543 16 T N -1.638 112.906 114.554 -0.017 0.000 2.867 16 T HA 0.379 4.729 4.350 0.000 0.000 0.297 16 T C 1.593 176.344 174.700 0.086 0.000 0.989 16 T CA 0.120 62.239 62.100 0.032 0.000 1.159 16 T CB 1.768 70.661 68.868 0.040 0.000 0.928 16 T HN 0.041 nan 8.240 nan 0.000 0.538 17 G N 1.057 109.926 108.800 0.114 0.000 2.484 17 G HA2 -0.097 3.863 3.960 0.000 0.000 0.218 17 G HA3 -0.097 3.863 3.960 0.000 0.000 0.218 17 G C 0.734 175.797 174.900 0.272 0.000 1.130 17 G CA 0.035 45.232 45.100 0.162 0.000 0.784 17 G HN 1.035 nan 8.290 nan 0.000 0.543 18 H N 0.208 119.361 119.070 0.139 0.000 2.948 18 H HA 0.247 4.803 4.556 0.000 0.000 0.351 18 H C -0.074 175.417 175.328 0.271 0.000 1.079 18 H CA 0.399 56.491 56.048 0.074 0.000 1.407 18 H CB 0.292 30.062 29.762 0.015 0.000 1.373 18 H HN 0.135 nan 8.280 nan 0.000 0.605 19 F N 2.487 122.084 119.950 -0.589 0.000 2.876 19 F HA 0.520 5.047 4.527 0.000 0.000 0.358 19 F C -1.607 173.963 175.800 -0.382 0.000 1.209 19 F CA -1.166 56.678 58.000 -0.259 0.000 1.051 19 F CB 0.518 39.483 39.000 -0.059 0.000 1.474 19 F HN 0.361 nan 8.300 nan 0.000 0.521 20 Y N -1.052 119.250 120.300 0.003 0.000 2.698 20 Y HA 0.676 5.226 4.550 0.000 0.000 0.332 20 Y C -0.589 175.379 175.900 0.114 0.000 1.119 20 Y CA -1.242 56.800 58.100 -0.095 0.000 1.109 20 Y CB 2.132 40.474 38.460 -0.197 0.000 1.308 20 Y HN 0.841 nan 8.280 nan 0.000 0.499 21 T N 0.634 115.184 114.554 -0.007 0.000 3.193 21 T HA 0.587 4.937 4.350 0.000 0.000 0.332 21 T C -1.109 173.570 174.700 -0.035 0.000 1.208 21 T CA -0.049 62.064 62.100 0.022 0.000 1.080 21 T CB 1.190 70.071 68.868 0.022 0.000 1.180 21 T HN 0.848 nan 8.240 nan 0.000 0.469 22 T N 1.480 116.046 114.554 0.020 0.000 2.647 22 T HA 0.725 5.075 4.350 0.000 0.000 0.302 22 T C -1.153 173.561 174.700 0.023 0.000 1.389 22 T CA 0.188 62.298 62.100 0.017 0.000 1.037 22 T CB 1.042 69.944 68.868 0.056 0.000 1.755 22 T HN 1.036 nan 8.240 nan 0.000 0.467 23 T N 0.352 114.921 114.554 0.025 0.000 2.888 23 T HA 0.813 5.163 4.350 0.000 0.000 0.284 23 T C -0.962 173.754 174.700 0.026 0.000 1.017 23 T CA -0.676 61.437 62.100 0.021 0.000 1.022 23 T CB 1.536 70.412 68.868 0.015 0.000 1.013 23 T HN 0.826 nan 8.240 nan 0.000 0.465 24 K N 2.180 122.593 120.400 0.021 0.000 2.594 24 K HA 0.122 4.442 4.320 0.000 0.000 0.274 24 K C -1.851 174.759 176.600 0.016 0.000 1.025 24 K CA -0.595 55.705 56.287 0.021 0.000 1.010 24 K CB 1.186 33.702 32.500 0.027 0.000 1.377 24 K HN 0.761 nan 8.250 nan 0.000 0.429 25 N N 3.539 122.247 118.700 0.014 0.000 2.514 25 N HA 0.055 4.795 4.740 0.000 0.000 0.277 25 N C 0.476 175.992 175.510 0.011 0.000 1.126 25 N CA 0.067 53.123 53.050 0.011 0.000 0.978 25 N CB 1.809 40.301 38.487 0.009 0.000 1.106 25 N HN 0.693 nan 8.380 nan 0.000 0.461 26 K N 3.862 124.267 120.400 0.009 0.000 1.965 26 K HA -0.055 4.265 4.320 0.000 0.000 0.214 26 K C 1.703 178.308 176.600 0.007 0.000 1.046 26 K CA 1.712 58.004 56.287 0.008 0.000 0.944 26 K CB -0.199 32.305 32.500 0.006 0.000 0.726 26 K HN 0.568 nan 8.250 nan 0.000 0.441 27 R N -0.046 120.458 120.500 0.006 0.000 2.105 27 R HA -0.119 4.221 4.340 0.000 0.000 0.239 27 R C 2.322 178.626 176.300 0.006 0.000 1.135 27 R CA 1.967 58.071 56.100 0.006 0.000 0.967 27 R CB -0.845 29.458 30.300 0.005 0.000 0.861 27 R HN 0.617 nan 8.270 nan 0.000 0.442 28 T N -1.123 113.436 114.554 0.007 0.000 2.788 28 T HA -0.067 4.283 4.350 0.000 0.000 0.268 28 T C 0.670 175.376 174.700 0.009 0.000 1.044 28 T CA 0.973 63.078 62.100 0.008 0.000 1.139 28 T CB 0.171 69.044 68.868 0.009 0.000 0.867 28 T HN -0.046 nan 8.240 nan 0.000 0.454 29 K N 1.297 121.703 120.400 0.010 0.000 2.731 29 K HA 0.294 4.614 4.320 0.000 0.000 0.257 29 K C -2.796 173.811 176.600 0.012 0.000 1.032 29 K CA -1.554 54.740 56.287 0.012 0.000 0.983 29 K CB 2.429 34.938 32.500 0.014 0.000 1.248 29 K HN -0.004 nan 8.250 nan 0.000 0.484 30 P HA -0.147 nan 4.420 nan 0.000 0.215 30 P C 0.138 177.444 177.300 0.011 0.000 1.157 30 P CA 0.990 64.095 63.100 0.009 0.000 0.856 30 P CB 0.225 31.930 31.700 0.007 0.000 0.786 31 E N 1.783 121.990 120.200 0.011 0.000 2.413 31 E HA -0.005 4.345 4.350 0.000 0.000 0.263 31 E C -0.312 176.298 176.600 0.017 0.000 1.015 31 E CA 0.164 56.572 56.400 0.013 0.000 0.916 31 E CB 0.508 30.215 29.700 0.012 0.000 0.947 31 E HN 0.166 nan 8.360 nan 0.000 0.440 32 K N 1.328 121.739 120.400 0.018 0.000 2.286 32 K HA 0.159 4.479 4.320 0.000 0.000 0.256 32 K C -0.299 176.318 176.600 0.029 0.000 0.999 32 K CA -0.497 55.804 56.287 0.023 0.000 0.908 32 K CB 0.284 32.797 32.500 0.022 0.000 0.981 32 K HN 0.278 nan 8.250 nan 0.000 0.500 33 L N 2.655 123.901 121.223 0.039 0.000 2.280 33 L HA 0.267 4.607 4.340 0.000 0.000 0.287 33 L C -0.680 176.223 176.870 0.054 0.000 1.023 33 L CA 0.010 54.877 54.840 0.046 0.000 0.819 33 L CB 1.111 43.202 42.059 0.054 0.000 1.212 33 L HN 0.547 nan 8.230 nan 0.000 0.420 34 E N 3.941 124.169 120.200 0.046 0.000 2.207 34 E HA 0.776 5.126 4.350 0.000 0.000 0.270 34 E C -0.133 176.496 176.600 0.050 0.000 0.927 34 E CA -0.441 55.989 56.400 0.051 0.000 0.799 34 E CB 1.852 31.573 29.700 0.035 0.000 1.172 34 E HN 0.493 nan 8.360 nan 0.000 0.404 35 L N -1.192 120.066 121.223 0.058 0.000 3.982 35 L HA 0.387 4.727 4.340 0.000 0.000 0.402 35 L C -0.916 175.988 176.870 0.056 0.000 1.254 35 L CA -0.944 53.926 54.840 0.049 0.000 1.286 35 L CB -0.324 41.764 42.059 0.049 0.000 1.420 35 L HN 0.359 nan 8.230 nan 0.000 0.591 36 K N 1.993 122.440 120.400 0.078 0.000 6.527 36 K HA -0.074 4.246 4.320 0.000 0.000 0.707 36 K C -0.961 175.728 176.600 0.148 0.000 2.023 36 K CA 0.851 57.206 56.287 0.113 0.000 1.629 36 K CB -0.168 32.370 32.500 0.063 0.000 1.835 36 K HN 0.276 nan 8.250 nan 0.000 0.314 37 K N 3.211 123.733 120.400 0.203 0.000 2.471 37 K HA 0.309 4.629 4.320 0.000 0.000 0.252 37 K C -0.239 176.467 176.600 0.177 0.000 0.938 37 K CA -0.838 55.476 56.287 0.045 0.000 0.796 37 K CB 1.061 33.158 32.500 -0.673 0.000 1.161 37 K HN 0.326 nan 8.250 nan 0.000 0.425 38 F N 3.214 123.158 119.950 -0.011 0.000 2.640 38 F HA -0.016 4.511 4.527 -0.000 0.000 0.329 38 F C 0.519 176.279 175.800 -0.067 0.000 1.224 38 F CA 0.976 58.804 58.000 -0.287 0.000 1.373 38 F CB 0.590 39.234 39.000 -0.592 0.000 1.129 38 F HN 0.634 nan 8.300 nan 0.000 0.610 39 D N 2.241 122.056 120.400 -0.975 0.000 2.654 39 D HA 0.234 4.874 4.640 0.000 0.000 0.231 39 D C -2.844 173.025 176.300 -0.719 0.000 1.239 39 D CA -1.715 51.998 54.000 -0.480 0.000 0.790 39 D CB 1.401 42.193 40.800 -0.014 0.000 1.480 39 D HN 0.128 nan 8.370 nan 0.000 0.442 40 P HA 0.050 nan 4.420 nan 0.000 0.227 40 P C 1.298 178.509 177.300 -0.148 0.000 1.161 40 P CA 0.343 63.357 63.100 -0.143 0.000 0.788 40 P CB 0.465 32.078 31.700 -0.146 0.000 0.822 41 V N -1.390 118.425 119.914 -0.164 0.000 3.354 41 V HA -0.005 4.115 4.120 0.000 0.000 0.258 41 V C 1.832 177.860 176.094 -0.110 0.000 1.159 41 V CA 1.076 63.319 62.300 -0.096 0.000 1.125 41 V CB -0.210 31.587 31.823 -0.043 0.000 0.774 41 V HN -0.061 nan 8.190 nan 0.000 0.464 42 V N -1.013 118.789 119.914 -0.187 0.000 3.605 42 V HA 0.236 4.356 4.120 0.000 0.000 0.284 42 V C 1.400 177.372 176.094 -0.204 0.000 1.386 42 V CA 0.138 62.334 62.300 -0.173 0.000 1.053 42 V CB -0.200 31.518 31.823 -0.173 0.000 0.857 42 V HN 0.508 nan 8.190 nan 0.000 0.436 43 R N -0.132 120.189 120.500 -0.298 0.000 3.989 43 R HA -0.210 4.130 4.340 0.000 0.000 0.335 43 R C 0.480 176.722 176.300 -0.098 0.000 1.223 43 R CA 1.082 57.095 56.100 -0.146 0.000 0.962 43 R CB -0.906 29.401 30.300 0.011 0.000 1.393 43 R HN 0.423 nan 8.270 nan 0.000 0.554 44 Q N -0.435 119.178 119.800 -0.312 0.000 2.389 44 Q HA 0.229 4.569 4.340 0.000 0.000 0.277 44 Q C -1.256 174.637 176.000 -0.178 0.000 1.082 44 Q CA -0.778 54.966 55.803 -0.099 0.000 0.810 44 Q CB 1.523 30.242 28.738 -0.031 0.000 1.374 44 Q HN 0.292 nan 8.270 nan 0.000 0.422 45 H N 0.432 119.549 119.070 0.078 0.000 3.289 45 H HA 0.202 4.758 4.556 0.000 0.000 0.248 45 H C 0.229 175.574 175.328 0.027 0.000 1.175 45 H CA 0.304 56.412 56.048 0.101 0.000 1.496 45 H CB 0.391 30.248 29.762 0.159 0.000 1.571 45 H HN 0.125 nan 8.280 nan 0.000 0.495 46 V N 4.209 124.170 119.914 0.078 0.000 3.134 46 V HA 0.151 4.271 4.120 0.000 0.000 0.313 46 V C 0.112 176.246 176.094 0.068 0.000 1.069 46 V CA -0.755 61.555 62.300 0.016 0.000 1.048 46 V CB 0.913 32.666 31.823 -0.115 0.000 1.119 46 V HN 0.556 nan 8.190 nan 0.000 0.461 47 I N 4.615 125.182 120.570 -0.006 0.000 2.241 47 I HA 0.263 4.433 4.170 0.000 0.000 0.294 47 I C -0.491 175.617 176.117 -0.014 0.000 1.145 47 I CA 0.089 61.401 61.300 0.021 0.000 1.261 47 I CB -0.559 37.442 38.000 0.002 0.000 1.475 47 I HN 0.403 nan 8.210 nan 0.000 0.533 48 Y N 6.040 126.313 120.300 -0.044 0.000 2.526 48 Y HA 0.203 4.753 4.550 -0.000 0.000 0.330 48 Y C 0.997 176.878 175.900 -0.031 0.000 1.156 48 Y CA 0.454 58.517 58.100 -0.062 0.000 1.419 48 Y CB 0.496 38.863 38.460 -0.155 0.000 1.250 48 Y HN 0.529 nan 8.280 nan 0.000 0.540 49 K N 1.313 121.773 120.400 0.101 0.000 2.283 49 K HA 0.603 4.923 4.320 0.000 0.000 0.257 49 K C -1.132 175.517 176.600 0.081 0.000 1.066 49 K CA -1.165 55.166 56.287 0.074 0.000 0.891 49 K CB 1.876 34.391 32.500 0.025 0.000 1.438 49 K HN 0.447 nan 8.250 nan 0.000 0.464 50 E N -0.856 119.377 120.200 0.056 0.000 7.527 50 E HA -0.164 4.186 4.350 0.000 0.000 0.389 50 E C -1.838 174.798 176.600 0.061 0.000 0.568 50 E CA 0.824 57.252 56.400 0.048 0.000 1.067 50 E CB -0.808 28.916 29.700 0.039 0.000 0.942 50 E HN 0.955 nan 8.360 nan 0.000 0.262 51 A N 5.178 128.025 122.820 0.045 0.000 3.339 51 A HA 0.482 4.802 4.320 0.000 0.000 0.219 51 A C 0.040 177.641 177.584 0.028 0.000 0.974 51 A CA 0.647 52.711 52.037 0.045 0.000 1.050 51 A CB 0.385 19.416 19.000 0.051 0.000 1.271 51 A HN 0.579 nan 8.150 nan 0.000 0.565 52 K N 0.000 120.412 120.400 0.020 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.293 56.287 0.011 0.000 0.000 52 K CB 0.000 32.506 32.500 0.011 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000