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 3e7k_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGSRVTFERV EQMSIQIKEV GDRVNYIKRS LQSLDSQIGH LQDLSALTVD DATA SEQUENCE TLKT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.019 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 G N 1.005 109.816 108.800 0.018 0.000 2.440 3 G HA2 -0.142 3.821 3.960 0.005 0.000 0.218 3 G HA3 -0.142 3.821 3.960 0.005 0.000 0.218 3 G C 1.836 176.757 174.900 0.034 0.000 1.154 3 G CA 2.781 47.895 45.100 0.023 0.000 0.767 3 G HN 1.428 nan 8.290 nan 0.000 0.552 4 S N 0.157 115.877 115.700 0.033 0.000 2.387 4 S HA -0.002 4.471 4.470 0.005 0.000 0.226 4 S C 2.158 176.803 174.600 0.074 0.000 1.026 4 S CA 1.034 59.264 58.200 0.050 0.000 0.972 4 S CB -0.260 62.961 63.200 0.036 0.000 0.814 4 S HN 0.439 nan 8.310 nan 0.000 0.477 5 R N 0.823 121.350 120.500 0.045 0.000 2.080 5 R HA -0.037 4.306 4.340 0.005 0.000 0.236 5 R C 2.254 178.622 176.300 0.113 0.000 1.137 5 R CA 1.674 57.805 56.100 0.051 0.000 0.943 5 R CB -0.758 29.547 30.300 0.008 0.000 0.846 5 R HN 0.364 nan 8.270 nan 0.000 0.431 6 V N 0.623 120.584 119.914 0.079 0.000 2.515 6 V HA -0.181 3.942 4.120 0.005 0.000 0.250 6 V C 1.842 177.989 176.094 0.087 0.000 1.058 6 V CA 2.280 64.626 62.300 0.076 0.000 1.064 6 V CB -0.176 31.674 31.823 0.045 0.000 0.675 6 V HN 0.529 nan 8.190 nan 0.000 0.461 7 T N -0.087 114.520 114.554 0.089 0.000 2.746 7 T HA -0.191 4.162 4.350 0.005 0.000 0.267 7 T C 1.564 176.327 174.700 0.105 0.000 1.039 7 T CA 2.034 64.180 62.100 0.076 0.000 1.142 7 T CB -0.400 68.507 68.868 0.064 0.000 0.866 7 T HN 0.634 nan 8.240 nan 0.000 0.444 8 F N 2.016 121.966 119.950 0.000 0.000 2.171 8 F HA -0.101 4.426 4.527 0.000 0.000 0.300 8 F C 2.228 178.028 175.800 0.000 0.000 1.090 8 F CA 1.328 59.328 58.000 0.000 0.000 1.293 8 F CB -0.146 38.854 39.000 0.000 0.000 1.013 8 F HN 0.188 nan 8.300 nan 0.000 0.486 9 E N 0.141 120.502 120.200 0.269 0.000 2.077 9 E HA -0.231 4.122 4.350 0.005 0.000 0.193 9 E C 2.231 178.816 176.600 -0.026 0.000 0.989 9 E CA 1.410 57.886 56.400 0.127 0.000 0.800 9 E CB -0.197 29.591 29.700 0.146 0.000 0.746 9 E HN 0.457 nan 8.360 nan 0.000 0.452 10 R N 0.284 120.774 120.500 -0.016 0.000 2.073 10 R HA -0.059 4.284 4.340 0.005 0.000 0.229 10 R C 2.404 178.656 176.300 -0.079 0.000 1.120 10 R CA 0.773 56.853 56.100 -0.034 0.000 0.967 10 R CB -0.176 30.118 30.300 -0.010 0.000 0.862 10 R HN 0.018 nan 8.270 nan 0.000 0.436 11 V N 0.583 120.424 119.914 -0.122 0.000 2.427 11 V HA -0.246 3.877 4.120 0.005 0.000 0.248 11 V C 2.450 178.416 176.094 -0.213 0.000 1.051 11 V CA 2.127 64.335 62.300 -0.154 0.000 1.048 11 V CB -0.144 31.583 31.823 -0.161 0.000 0.666 11 V HN 0.440 nan 8.190 nan 0.000 0.456 12 E N -0.545 119.459 120.200 -0.327 0.000 2.110 12 E HA -0.294 4.059 4.350 0.005 0.000 0.193 12 E C 2.197 178.709 176.600 -0.147 0.000 0.988 12 E CA 1.852 58.075 56.400 -0.296 0.000 0.804 12 E CB -0.319 29.148 29.700 -0.389 0.000 0.745 12 E HN 0.792 nan 8.360 nan 0.000 0.458 13 Q N -1.101 118.634 119.800 -0.107 0.000 2.123 13 Q HA -0.047 4.296 4.340 0.005 0.000 0.199 13 Q C 2.463 178.431 176.000 -0.054 0.000 0.966 13 Q CA 1.659 57.426 55.803 -0.060 0.000 0.845 13 Q CB -0.156 28.558 28.738 -0.040 0.000 0.907 13 Q HN 0.507 nan 8.270 nan 0.000 0.439 14 M N -0.593 118.970 119.600 -0.061 0.000 2.117 14 M HA -0.168 4.315 4.480 0.005 0.000 0.262 14 M C 2.450 178.721 176.300 -0.049 0.000 1.065 14 M CA 1.356 56.627 55.300 -0.048 0.000 1.114 14 M CB -0.279 32.292 32.600 -0.047 0.000 1.361 14 M HN 0.142 nan 8.290 nan 0.000 0.408 15 S N 1.000 116.660 115.700 -0.067 0.000 2.359 15 S HA -0.156 4.317 4.470 0.005 0.000 0.224 15 S C 1.767 176.340 174.600 -0.045 0.000 1.035 15 S CA 1.399 59.563 58.200 -0.060 0.000 1.018 15 S CB -0.364 62.786 63.200 -0.084 0.000 0.876 15 S HN 0.389 nan 8.310 nan 0.000 0.448 16 I N 1.129 121.672 120.570 -0.046 0.000 2.163 16 I HA -0.259 3.914 4.170 0.005 0.000 0.243 16 I C 2.767 178.869 176.117 -0.024 0.000 1.085 16 I CA 1.679 62.959 61.300 -0.032 0.000 1.347 16 I CB -0.465 37.517 38.000 -0.030 0.000 1.044 16 I HN 0.439 nan 8.210 nan 0.000 0.408 17 Q N 0.350 120.135 119.800 -0.024 0.000 2.172 17 Q HA -0.103 4.240 4.340 0.005 0.000 0.200 17 Q C 2.322 178.313 176.000 -0.014 0.000 0.964 17 Q CA 1.199 56.991 55.803 -0.017 0.000 0.855 17 Q CB -0.006 28.722 28.738 -0.016 0.000 0.918 17 Q HN 0.549 nan 8.270 nan 0.000 0.444 18 I N 0.824 121.384 120.570 -0.018 0.000 2.315 18 I HA -0.262 3.911 4.170 0.005 0.000 0.248 18 I C 2.459 178.570 176.117 -0.010 0.000 1.117 18 I CA 1.045 62.336 61.300 -0.014 0.000 1.404 18 I CB -0.157 37.832 38.000 -0.018 0.000 1.071 18 I HN 0.122 nan 8.210 nan 0.000 0.419 19 K N 0.856 121.248 120.400 -0.013 0.000 2.097 19 K HA -0.164 4.159 4.320 0.005 0.000 0.205 19 K C 2.158 178.755 176.600 -0.005 0.000 1.050 19 K CA 1.475 57.756 56.287 -0.010 0.000 0.938 19 K CB 0.114 32.606 32.500 -0.013 0.000 0.718 19 K HN 0.138 nan 8.250 nan 0.000 0.442 20 E N -0.071 120.124 120.200 -0.007 0.000 2.106 20 E HA -0.116 4.237 4.350 0.005 0.000 0.192 20 E C 2.039 178.641 176.600 0.004 0.000 0.984 20 E CA 1.117 57.514 56.400 -0.005 0.000 0.806 20 E CB -0.543 29.152 29.700 -0.008 0.000 0.750 20 E HN 0.247 nan 8.360 nan 0.000 0.458 21 V N 0.980 120.896 119.914 0.004 0.000 2.261 21 V HA -0.195 3.928 4.120 0.005 0.000 0.246 21 V C 2.686 178.789 176.094 0.016 0.000 1.047 21 V CA 2.104 64.410 62.300 0.010 0.000 1.015 21 V CB -1.413 30.414 31.823 0.005 0.000 0.642 21 V HN 0.551 nan 8.190 nan 0.000 0.446 22 G N -0.012 108.794 108.800 0.011 0.000 2.574 22 G HA2 -0.355 3.608 3.960 0.005 0.000 0.220 22 G HA3 -0.355 3.608 3.960 0.005 0.000 0.220 22 G C 1.249 176.164 174.900 0.025 0.000 1.173 22 G CA 1.386 46.494 45.100 0.014 0.000 0.772 22 G HN 0.518 nan 8.290 nan 0.000 0.585 23 D N 0.231 120.645 120.400 0.023 0.000 2.149 23 D HA -0.065 4.578 4.640 0.005 0.000 0.198 23 D C 2.677 179.016 176.300 0.065 0.000 0.990 23 D CA 0.727 54.745 54.000 0.032 0.000 0.839 23 D CB -0.242 40.564 40.800 0.009 0.000 0.948 23 D HN 0.301 nan 8.370 nan 0.000 0.460 24 R N 0.193 120.730 120.500 0.063 0.000 2.075 24 R HA -0.055 4.288 4.340 0.005 0.000 0.232 24 R C 2.440 178.812 176.300 0.120 0.000 1.126 24 R CA 0.621 56.786 56.100 0.109 0.000 0.963 24 R CB -0.269 30.076 30.300 0.075 0.000 0.858 24 R HN 0.062 nan 8.270 nan 0.000 0.435 25 V N 1.779 121.733 119.914 0.067 0.000 2.343 25 V HA -0.256 3.867 4.120 0.005 0.000 0.247 25 V C 1.738 177.862 176.094 0.050 0.000 1.051 25 V CA 1.692 64.019 62.300 0.045 0.000 1.036 25 V CB -0.543 31.295 31.823 0.025 0.000 0.654 25 V HN 0.351 nan 8.190 nan 0.000 0.451 26 N N -0.510 118.228 118.700 0.065 0.000 2.166 26 N HA -0.190 4.553 4.740 0.005 0.000 0.186 26 N C 1.779 177.350 175.510 0.102 0.000 1.019 26 N CA 1.599 54.687 53.050 0.063 0.000 0.856 26 N CB -0.469 38.053 38.487 0.058 0.000 0.993 26 N HN 0.637 nan 8.380 nan 0.000 0.426 27 Y N 1.691 121.990 120.300 -0.001 0.000 2.165 27 Y HA -0.074 4.479 4.550 0.005 0.000 0.286 27 Y C 2.152 178.052 175.900 0.000 0.000 1.155 27 Y CA 1.191 59.291 58.100 -0.000 0.000 1.164 27 Y CB -0.527 37.933 38.460 -0.000 0.000 0.978 27 Y HN -0.024 nan 8.280 nan 0.000 0.513 28 I N 0.089 120.580 120.570 -0.132 0.000 2.226 28 I HA -0.324 3.849 4.170 0.005 0.000 0.245 28 I C 2.365 178.393 176.117 -0.148 0.000 1.100 28 I CA 1.559 62.734 61.300 -0.208 0.000 1.374 28 I CB -0.370 37.584 38.000 -0.076 0.000 1.057 28 I HN 0.141 nan 8.210 nan 0.000 0.413 29 K N 0.464 120.821 120.400 -0.073 0.000 2.063 29 K HA -0.175 4.148 4.320 0.005 0.000 0.208 29 K C 2.262 178.827 176.600 -0.059 0.000 1.048 29 K CA 1.375 57.633 56.287 -0.050 0.000 0.928 29 K CB -0.179 32.311 32.500 -0.017 0.000 0.713 29 K HN 0.271 nan 8.250 nan 0.000 0.442 30 R N 0.292 120.757 120.500 -0.058 0.000 2.081 30 R HA -0.065 4.278 4.340 0.005 0.000 0.235 30 R C 2.475 178.720 176.300 -0.092 0.000 1.131 30 R CA 1.452 57.523 56.100 -0.047 0.000 0.960 30 R CB -0.249 30.054 30.300 0.006 0.000 0.856 30 R HN 0.093 nan 8.270 nan 0.000 0.436 31 S N 1.282 116.864 115.700 -0.197 0.000 2.382 31 S HA -0.119 4.354 4.470 0.005 0.000 0.228 31 S C 1.832 176.360 174.600 -0.120 0.000 1.027 31 S CA 0.874 58.949 58.200 -0.208 0.000 0.991 31 S CB -0.164 62.822 63.200 -0.356 0.000 0.823 31 S HN 0.149 nan 8.310 nan 0.000 0.469 32 L N 1.550 122.709 121.223 -0.106 0.000 2.141 32 L HA -0.062 4.281 4.340 0.005 0.000 0.209 32 L C 2.392 179.235 176.870 -0.045 0.000 1.094 32 L CA 1.488 56.288 54.840 -0.066 0.000 0.763 32 L CB -0.493 41.532 42.059 -0.058 0.000 0.908 32 L HN 0.163 nan 8.230 nan 0.000 0.437 33 Q N -0.655 119.120 119.800 -0.042 0.000 2.020 33 Q HA -0.158 4.185 4.340 0.005 0.000 0.202 33 Q C 2.288 178.277 176.000 -0.019 0.000 0.982 33 Q CA 2.307 58.094 55.803 -0.027 0.000 0.838 33 Q CB -0.463 28.263 28.738 -0.021 0.000 0.899 33 Q HN 0.523 nan 8.270 nan 0.000 0.423 34 S N 0.451 116.138 115.700 -0.021 0.000 2.374 34 S HA -0.179 4.294 4.470 0.005 0.000 0.227 34 S C 1.701 176.300 174.600 -0.002 0.000 1.037 34 S CA 1.320 59.516 58.200 -0.006 0.000 1.024 34 S CB -0.542 62.651 63.200 -0.013 0.000 0.861 34 S HN 0.433 nan 8.310 nan 0.000 0.456 35 L N 2.105 123.317 121.223 -0.018 0.000 2.093 35 L HA -0.062 4.281 4.340 0.005 0.000 0.208 35 L C 1.835 178.701 176.870 -0.006 0.000 1.085 35 L CA 1.837 56.670 54.840 -0.012 0.000 0.755 35 L CB -0.798 41.246 42.059 -0.026 0.000 0.904 35 L HN 0.091 nan 8.230 nan 0.000 0.435 36 D N -1.396 118.995 120.400 -0.015 0.000 2.117 36 D HA -0.206 4.437 4.640 0.005 0.000 0.197 36 D C 2.357 178.643 176.300 -0.023 0.000 0.987 36 D CA 1.344 55.332 54.000 -0.020 0.000 0.829 36 D CB 0.028 40.813 40.800 -0.025 0.000 0.961 36 D HN 0.404 nan 8.370 nan 0.000 0.460 37 S N -0.842 114.850 115.700 -0.012 0.000 2.368 37 S HA -0.168 4.305 4.470 0.005 0.000 0.225 37 S C 1.901 176.528 174.600 0.045 0.000 1.030 37 S CA 1.217 59.407 58.200 -0.017 0.000 0.999 37 S CB -0.176 63.042 63.200 0.029 0.000 0.844 37 S HN 0.311 nan 8.310 nan 0.000 0.459 38 Q N 0.150 120.004 119.800 0.091 0.000 2.084 38 Q HA -0.044 4.299 4.340 0.005 0.000 0.202 38 Q C 2.219 178.271 176.000 0.087 0.000 0.978 38 Q CA 1.634 57.517 55.803 0.133 0.000 0.844 38 Q CB -0.331 28.450 28.738 0.071 0.000 0.898 38 Q HN 0.593 nan 8.270 nan 0.000 0.426 39 I N 0.604 121.193 120.570 0.031 0.000 2.264 39 I HA -0.245 3.928 4.170 0.005 0.000 0.248 39 I C 2.301 178.413 176.117 -0.008 0.000 1.111 39 I CA 1.151 62.458 61.300 0.011 0.000 1.382 39 I CB -0.616 37.382 38.000 -0.004 0.000 1.060 39 I HN 0.286 nan 8.210 nan 0.000 0.418 40 G N 0.044 108.810 108.800 -0.057 0.000 2.433 40 G HA2 -0.244 3.719 3.960 0.005 0.000 0.216 40 G HA3 -0.244 3.719 3.960 0.005 0.000 0.216 40 G C 1.516 176.354 174.900 -0.105 0.000 1.186 40 G CA 0.638 45.663 45.100 -0.124 0.000 0.779 40 G HN 0.368 nan 8.290 nan 0.000 0.543 41 H N -0.293 118.774 119.070 -0.005 0.000 2.387 41 H HA -0.047 4.512 4.556 0.005 0.000 0.299 41 H C 2.516 177.841 175.328 -0.004 0.000 1.099 41 H CA 1.423 57.469 56.048 -0.004 0.000 1.315 41 H CB -0.266 29.494 29.762 -0.004 0.000 1.380 41 H HN 0.320 nan 8.280 nan 0.000 0.513 42 L N 1.212 122.497 121.223 0.104 0.000 2.109 42 L HA -0.114 4.229 4.340 0.005 0.000 0.207 42 L C 2.272 179.161 176.870 0.032 0.000 1.086 42 L CA 1.356 56.231 54.840 0.058 0.000 0.760 42 L CB -0.385 41.698 42.059 0.040 0.000 0.910 42 L HN 0.074 nan 8.230 nan 0.000 0.437 43 Q N -0.534 119.276 119.800 0.017 0.000 2.079 43 Q HA -0.198 4.145 4.340 0.005 0.000 0.200 43 Q C 1.802 177.807 176.000 0.007 0.000 0.974 43 Q CA 1.716 57.522 55.803 0.005 0.000 0.840 43 Q CB -0.165 28.568 28.738 -0.009 0.000 0.898 43 Q HN 0.525 nan 8.270 nan 0.000 0.430 44 D N 0.584 120.990 120.400 0.011 0.000 2.123 44 D HA -0.167 4.476 4.640 0.005 0.000 0.196 44 D C 1.809 178.125 176.300 0.025 0.000 0.992 44 D CA 0.840 54.850 54.000 0.017 0.000 0.833 44 D CB -0.189 40.627 40.800 0.027 0.000 0.954 44 D HN 0.117 nan 8.370 nan 0.000 0.455 45 L N 0.541 121.786 121.223 0.036 0.000 2.027 45 L HA -0.084 4.259 4.340 0.005 0.000 0.206 45 L C 2.276 179.157 176.870 0.018 0.000 1.074 45 L CA 1.613 56.471 54.840 0.029 0.000 0.745 45 L CB -1.046 41.033 42.059 0.033 0.000 0.898 45 L HN -0.088 nan 8.230 nan 0.000 0.433 46 S N -0.531 115.178 115.700 0.016 0.000 2.365 46 S HA -0.252 4.221 4.470 0.005 0.000 0.225 46 S C 2.164 176.768 174.600 0.007 0.000 1.039 46 S CA 1.575 59.781 58.200 0.010 0.000 1.033 46 S CB -0.594 62.611 63.200 0.008 0.000 0.887 46 S HN 0.686 nan 8.310 nan 0.000 0.447 47 A N 1.034 123.858 122.820 0.007 0.000 1.972 47 A HA -0.007 4.316 4.320 0.005 0.000 0.219 47 A C 2.135 179.722 177.584 0.006 0.000 1.169 47 A CA 1.641 53.681 52.037 0.005 0.000 0.635 47 A CB -0.770 18.231 19.000 0.003 0.000 0.810 47 A HN 0.587 nan 8.150 nan 0.000 0.446 48 L N -0.246 120.982 121.223 0.008 0.000 2.056 48 L HA -0.078 4.265 4.340 0.005 0.000 0.207 48 L C 2.349 179.223 176.870 0.006 0.000 1.078 48 L CA 2.842 57.687 54.840 0.008 0.000 0.749 48 L CB -1.163 40.903 42.059 0.012 0.000 0.901 48 L HN 0.341 nan 8.230 nan 0.000 0.433 49 T N -1.129 113.429 114.554 0.007 0.000 2.777 49 T HA -0.130 4.223 4.350 0.005 0.000 0.266 49 T C 2.006 176.708 174.700 0.004 0.000 1.040 49 T CA 1.537 63.640 62.100 0.005 0.000 1.141 49 T CB -0.429 68.442 68.868 0.005 0.000 0.868 49 T HN 0.188 nan 8.240 nan 0.000 0.444 50 V N 1.763 121.679 119.914 0.004 0.000 2.295 50 V HA -0.203 3.920 4.120 0.005 0.000 0.246 50 V C 2.412 178.507 176.094 0.002 0.000 1.049 50 V CA 2.063 64.364 62.300 0.002 0.000 1.024 50 V CB -0.639 31.185 31.823 0.002 0.000 0.648 50 V HN 0.478 nan 8.190 nan 0.000 0.447 51 D N -0.343 120.058 120.400 0.003 0.000 2.104 51 D HA -0.187 4.456 4.640 0.005 0.000 0.194 51 D C 2.169 178.470 176.300 0.002 0.000 0.994 51 D CA 2.036 56.038 54.000 0.002 0.000 0.830 51 D CB -0.120 40.682 40.800 0.003 0.000 0.959 51 D HN 0.419 nan 8.370 nan 0.000 0.452 52 T N 0.078 114.634 114.554 0.003 0.000 2.788 52 T HA -0.097 4.256 4.350 0.005 0.000 0.268 52 T C 1.984 176.685 174.700 0.002 0.000 1.044 52 T CA 0.633 62.734 62.100 0.002 0.000 1.139 52 T CB -0.285 68.584 68.868 0.003 0.000 0.867 52 T HN 0.186 nan 8.240 nan 0.000 0.454 53 L N 0.328 121.552 121.223 0.002 0.000 2.261 53 L HA -0.081 4.262 4.340 0.005 0.000 0.216 53 L C 2.342 179.213 176.870 0.001 0.000 1.114 53 L CA 1.258 56.098 54.840 0.001 0.000 0.777 53 L CB -0.401 41.659 42.059 0.001 0.000 0.910 53 L HN 0.273 nan 8.230 nan 0.000 0.440 54 K N -0.876 119.525 120.400 0.001 0.000 2.400 54 K HA 0.013 4.336 4.320 0.005 0.000 0.194 54 K C 1.118 177.718 176.600 0.001 0.000 1.033 54 K CA 0.434 56.721 56.287 0.001 0.000 1.021 54 K CB 0.160 32.660 32.500 0.001 0.000 0.808 54 K HN 0.378 nan 8.250 nan 0.000 0.505 55 T N 0.000 114.555 114.554 0.001 0.000 3.816 55 T HA 0.000 4.353 4.350 0.005 0.000 0.228 55 T CA 0.000 62.101 62.100 0.001 0.000 1.349 55 T CB 0.000 68.869 68.868 0.001 0.000 0.612 55 T HN 0.000 nan 8.240 nan 0.000 0.658