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 2jrj_1_A DATA FIRST_RESID 10 DATA SEQUENCE ENVSQQNCPI CLEDIHTSRV VAHVLPCGHL LHRTCYEEML KEGYRCPLCM DATA SEQUENCE HS 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 10 E HA 0.000 4.363 4.350 0.022 0.000 0.291 10 E C 0.000 176.621 176.600 0.034 0.000 1.382 10 E CA 0.000 56.416 56.400 0.027 0.000 0.976 10 E CB 0.000 29.719 29.700 0.031 0.000 0.812 11 N N 5.743 124.462 118.700 0.032 0.000 2.605 11 N HA 0.064 4.827 4.740 0.037 0.000 0.282 11 N C -0.233 175.310 175.510 0.055 0.000 1.206 11 N CA 0.234 53.306 53.050 0.037 0.000 1.074 11 N CB -0.302 38.201 38.487 0.027 0.000 1.434 11 N HN 0.347 8.743 8.380 0.026 0.000 0.506 12 V N -2.300 117.662 119.914 0.080 0.000 3.354 12 V HA 0.119 4.329 4.120 0.149 0.000 0.258 12 V C 0.877 177.069 176.094 0.163 0.000 1.159 12 V CA 0.839 63.228 62.300 0.149 0.000 1.125 12 V CB 0.671 32.600 31.823 0.177 0.000 0.774 12 V HN -0.369 7.836 8.190 0.066 0.024 0.464 13 S N -0.883 114.874 115.700 0.096 0.000 2.474 13 S HA -0.218 4.306 4.470 0.090 0.000 0.235 13 S C -0.334 174.318 174.600 0.086 0.000 0.997 13 S CA 2.100 60.350 58.200 0.083 0.000 0.949 13 S CB 0.097 63.328 63.200 0.051 0.000 0.766 13 S HN 0.264 8.577 8.310 0.072 0.040 0.517 14 Q N 0.055 119.901 119.800 0.076 0.000 2.347 14 Q HA 0.165 4.546 4.340 0.069 0.000 0.262 14 Q C -1.051 174.979 176.000 0.051 0.000 0.980 14 Q CA -1.116 54.724 55.803 0.062 0.000 0.867 14 Q CB 0.581 29.344 28.738 0.041 0.000 1.242 14 Q HN -0.573 7.693 8.270 0.073 0.048 0.453 15 Q N 4.519 124.354 119.800 0.058 0.000 2.382 15 Q HA 0.069 4.378 4.340 -0.052 0.000 0.229 15 Q C -0.470 175.526 176.000 -0.006 0.000 1.006 15 Q CA -0.293 55.516 55.803 0.011 0.000 0.916 15 Q CB 1.437 30.205 28.738 0.050 0.000 1.235 15 Q HN 0.453 8.769 8.270 0.077 0.000 0.512 16 N N -2.572 116.093 118.700 -0.059 0.000 2.455 16 N HA -0.061 4.696 4.740 0.028 0.000 0.278 16 N C -1.677 173.821 175.510 -0.020 0.000 1.291 16 N CA -1.090 51.947 53.050 -0.021 0.000 0.780 16 N CB 2.557 41.020 38.487 -0.040 0.000 1.520 16 N HN -0.065 8.234 8.380 -0.134 0.000 0.486 17 C N 1.654 120.973 119.300 0.031 0.000 2.256 17 C HA 0.412 4.856 4.460 -0.027 0.000 0.333 17 C C -0.638 174.362 174.990 0.017 0.000 1.183 17 C CA -3.739 55.290 59.018 0.019 0.000 1.692 17 C CB 0.369 28.161 27.740 0.087 0.000 2.274 17 C HN 0.581 8.737 8.230 0.069 0.116 0.509 18 P HA -0.045 4.375 4.420 -0.000 0.000 0.229 18 P C -0.392 176.931 177.300 0.037 0.000 1.160 18 P CA 1.419 64.520 63.100 0.003 0.000 0.777 18 P CB 0.120 31.811 31.700 -0.015 0.000 0.814 19 I N -4.534 116.065 120.570 0.048 0.000 2.567 19 I HA -0.270 3.968 4.170 0.113 0.000 0.257 19 I C 0.782 176.939 176.117 0.067 0.000 1.184 19 I CA 0.548 61.895 61.300 0.079 0.000 1.451 19 I CB -1.106 36.937 38.000 0.071 0.000 1.089 19 I HN -0.613 7.557 8.210 0.022 0.054 0.441 20 C N -5.055 114.291 119.300 0.078 0.000 3.903 20 C HA 0.138 4.622 4.460 0.041 0.000 0.320 20 C C -0.473 174.554 174.990 0.061 0.000 2.651 20 C CA -1.813 57.248 59.018 0.071 0.000 1.535 20 C CB 0.472 28.275 27.740 0.106 0.000 3.119 20 C HN -0.605 7.631 8.230 0.079 0.042 0.398 21 L N -1.000 120.254 121.223 0.052 0.000 3.717 21 L HA -0.402 3.996 4.340 0.025 -0.043 0.414 21 L C -0.570 176.328 176.870 0.046 0.000 1.228 21 L CA 1.320 56.181 54.840 0.035 0.000 0.918 21 L CB -2.957 39.113 42.059 0.018 0.000 1.865 21 L HN 0.059 8.319 8.230 0.049 0.000 0.922 22 E N -1.558 118.694 120.200 0.087 0.000 2.446 22 E HA 0.198 4.576 4.350 0.046 0.000 0.251 22 E C -1.391 175.275 176.600 0.109 0.000 1.087 22 E CA -2.045 54.409 56.400 0.090 0.000 0.937 22 E CB 2.324 32.083 29.700 0.099 0.000 1.254 22 E HN -0.596 7.812 8.360 0.118 0.023 0.479 23 D N -1.027 119.434 120.400 0.103 0.000 2.354 23 D HA -0.040 4.645 4.640 0.075 0.000 0.247 23 D C -1.226 175.189 176.300 0.192 0.000 1.138 23 D CA 0.892 54.955 54.000 0.104 0.000 0.958 23 D CB 1.067 41.901 40.800 0.057 0.000 1.144 23 D HN 0.137 8.549 8.370 0.069 0.000 0.458 24 I N -2.107 118.567 120.570 0.174 0.000 2.882 24 I HA 0.196 4.570 4.170 0.340 0.000 0.298 24 I C -2.656 173.620 176.117 0.265 0.000 1.462 24 I CA -0.830 60.607 61.300 0.229 0.000 1.000 24 I CB 3.511 41.576 38.000 0.109 0.000 1.340 24 I HN -0.242 8.043 8.210 0.124 0.000 0.462 25 H N 0.161 119.261 119.070 0.050 0.000 3.008 25 H HA 0.425 5.003 4.556 0.036 0.000 0.354 25 H C -0.946 174.402 175.328 0.034 0.000 1.252 25 H CA -1.606 54.465 56.048 0.039 0.000 1.117 25 H CB 2.361 32.144 29.762 0.036 0.000 1.857 25 H HN 0.008 8.408 8.280 0.200 0.000 0.547 26 T N -5.645 108.925 114.554 0.027 0.000 2.929 26 T HA -0.283 4.047 4.350 -0.033 0.000 0.271 26 T C 0.488 175.113 174.700 -0.125 0.000 1.085 26 T CA 1.701 63.779 62.100 -0.036 0.000 1.125 26 T CB -0.135 68.743 68.868 0.017 0.000 0.874 26 T HN 0.041 8.358 8.240 0.129 0.000 0.494 27 S N 1.443 117.017 115.700 -0.209 0.000 2.571 27 S HA -0.162 4.251 4.470 -0.094 0.000 0.297 27 S C 0.458 174.896 174.600 -0.270 0.000 1.234 27 S CA 0.164 58.240 58.200 -0.207 0.000 1.120 27 S CB 0.648 63.780 63.200 -0.114 0.000 0.923 27 S HN -0.282 7.894 8.310 -0.166 0.034 0.504 28 R N 8.001 128.409 120.500 -0.153 0.000 2.466 28 R HA 0.152 4.505 4.340 -0.158 -0.108 0.279 28 R C -0.525 175.705 176.300 -0.117 0.000 0.976 28 R CA -0.664 55.352 56.100 -0.140 0.000 1.081 28 R CB -1.446 28.780 30.300 -0.125 0.000 1.215 28 R HN 0.333 8.536 8.270 -0.111 0.000 0.546 29 V N 0.598 120.459 119.914 -0.089 0.000 2.488 29 V HA -0.178 3.902 4.120 -0.067 0.000 0.246 29 V C 0.347 176.419 176.094 -0.035 0.000 1.046 29 V CA 2.754 65.021 62.300 -0.056 0.000 1.053 29 V CB 0.432 32.240 31.823 -0.025 0.000 0.679 29 V HN -0.654 7.401 8.190 -0.093 0.080 0.458 30 V N -0.201 119.697 119.914 -0.028 0.000 2.581 30 V HA -0.103 4.037 4.120 0.033 0.000 0.240 30 V C -0.662 175.446 176.094 0.023 0.000 1.054 30 V CA 1.196 63.509 62.300 0.022 0.000 1.076 30 V CB 0.531 32.404 31.823 0.082 0.000 0.748 30 V HN -0.674 7.480 8.190 -0.059 0.000 0.474 31 A N -1.685 121.113 122.820 -0.036 0.000 2.404 31 A HA -0.059 4.382 4.320 0.050 -0.091 0.273 31 A C -1.889 175.676 177.584 -0.032 0.000 1.144 31 A CA -0.599 51.426 52.037 -0.021 0.000 0.806 31 A CB 0.213 19.159 19.000 -0.089 0.000 1.080 31 A HN -0.673 7.411 8.150 -0.109 0.000 0.509 32 H N 5.800 124.812 119.070 -0.098 0.000 2.764 32 H HA -0.068 4.376 4.556 -0.187 0.000 0.341 32 H C -0.558 174.675 175.328 -0.157 0.000 1.072 32 H CA 0.148 56.082 56.048 -0.190 0.000 1.444 32 H CB 1.949 31.494 29.762 -0.362 0.000 1.458 32 H HN 0.253 8.605 8.280 0.121 0.000 0.572 33 V N 7.077 126.828 119.914 -0.272 0.000 2.408 33 V HA 0.135 4.411 4.120 -0.032 -0.176 0.267 33 V C 0.009 176.134 176.094 0.052 0.000 1.047 33 V CA -0.596 61.642 62.300 -0.103 0.000 0.937 33 V CB 0.047 31.767 31.823 -0.171 0.000 0.999 33 V HN 0.155 7.943 8.190 -0.670 0.000 0.472 34 L N 8.380 129.681 121.223 0.130 0.000 2.467 34 L HA 0.159 4.667 4.340 0.281 0.000 0.270 34 L C 0.459 177.358 176.870 0.048 0.000 1.205 34 L CA -1.286 53.654 54.840 0.168 0.000 0.828 34 L CB -0.278 41.891 42.059 0.183 0.000 1.101 34 L HN 0.811 9.007 8.230 0.118 0.105 0.479 35 P HA -0.036 4.380 4.420 -0.008 0.000 0.234 35 P C -0.301 176.968 177.300 -0.052 0.000 1.167 35 P CA 1.560 64.664 63.100 0.006 0.000 0.763 35 P CB -0.088 31.633 31.700 0.035 0.000 0.835 36 C N -1.839 117.404 119.300 -0.095 0.000 2.855 36 C HA 0.248 4.621 4.460 -0.146 0.000 0.279 36 C C 0.305 175.020 174.990 -0.458 0.000 1.270 36 C CA -1.768 57.123 59.018 -0.211 0.000 1.702 36 C CB -1.224 26.428 27.740 -0.147 0.000 1.949 36 C HN -0.373 7.759 8.230 -0.048 0.069 0.618 37 G N 0.532 109.138 108.800 -0.323 0.000 2.157 37 G HA2 -0.256 3.606 3.960 -0.163 0.000 0.239 37 G HA3 -0.256 3.536 3.960 -0.280 0.000 0.239 37 G C -1.103 173.635 174.900 -0.270 0.000 0.982 37 G CA 0.195 45.127 45.100 -0.280 0.000 0.650 37 G HN 0.134 8.119 8.290 -0.190 0.191 0.527 38 H N -0.723 118.346 119.070 -0.000 0.000 2.488 38 H HA 0.288 4.842 4.556 -0.002 0.000 0.347 38 H C -1.272 174.055 175.328 -0.003 0.000 1.174 38 H CA -0.624 55.423 56.048 -0.001 0.000 1.307 38 H CB 1.775 31.534 29.762 -0.004 0.000 1.517 38 H HN -0.639 7.414 8.280 -0.305 0.044 0.554 39 L N -0.560 120.735 121.223 0.119 0.000 2.334 39 L HA 0.631 5.178 4.340 0.032 -0.188 0.276 39 L C -1.043 175.825 176.870 -0.004 0.000 1.014 39 L CA -1.165 53.695 54.840 0.034 0.000 0.815 39 L CB 2.453 44.503 42.059 -0.014 0.000 1.268 39 L HN 0.227 8.541 8.230 0.140 0.000 0.428 40 L N -5.910 115.295 121.223 -0.029 0.000 2.545 40 L HA 0.498 4.639 4.340 -0.331 0.000 0.258 40 L C -1.539 175.253 176.870 -0.129 0.000 0.942 40 L CA -1.810 52.925 54.840 -0.176 0.000 0.855 40 L CB 2.336 44.335 42.059 -0.101 0.000 1.374 40 L HN 0.194 8.433 8.230 0.016 0.000 0.411 41 H N -0.623 118.505 119.070 0.097 0.000 2.929 41 H HA -0.038 4.567 4.556 0.082 0.000 0.358 41 H C 1.298 176.696 175.328 0.118 0.000 1.111 41 H CA 0.195 56.299 56.048 0.094 0.000 1.409 41 H CB 0.516 30.326 29.762 0.081 0.000 1.373 41 H HN 0.419 7.942 8.280 -1.261 0.000 0.610 42 R N 1.266 121.906 120.500 0.234 0.000 2.112 42 R HA -0.405 4.038 4.340 0.172 0.000 0.242 42 R C 2.168 178.588 176.300 0.199 0.000 1.137 42 R CA 3.706 59.918 56.100 0.186 0.000 0.944 42 R CB -1.421 28.963 30.300 0.141 0.000 0.857 42 R HN 0.727 9.135 8.270 0.230 0.000 0.435 43 T N 2.565 117.229 114.554 0.183 0.000 2.720 43 T HA -0.297 4.302 4.350 0.107 -0.184 0.268 43 T C 2.057 176.846 174.700 0.148 0.000 1.037 43 T CA 4.378 66.563 62.100 0.142 0.000 1.144 43 T CB -0.550 68.387 68.868 0.115 0.000 0.864 43 T HN 0.112 8.464 8.240 0.187 0.000 0.444 44 C N 2.255 121.687 119.300 0.219 0.000 2.446 44 C HA -0.082 4.628 4.460 0.129 -0.172 0.279 44 C C 2.009 177.058 174.990 0.099 0.000 1.366 44 C CA 2.591 61.699 59.018 0.150 0.000 1.763 44 C CB -2.470 25.329 27.740 0.099 0.000 1.929 44 C HN -0.219 8.105 8.230 0.319 0.097 0.509 45 Y N 1.499 121.791 120.300 -0.014 0.000 2.181 45 Y HA -0.516 4.002 4.550 -0.053 0.000 0.288 45 Y C 1.497 177.359 175.900 -0.063 0.000 1.146 45 Y CA 3.430 61.486 58.100 -0.074 0.000 1.164 45 Y CB -0.494 37.845 38.460 -0.201 0.000 0.982 45 Y HN 0.169 8.457 8.280 0.232 0.131 0.515 46 E N -1.599 118.514 120.200 -0.145 0.000 2.047 46 E HA -0.460 3.664 4.350 -0.377 0.000 0.191 46 E C 2.387 178.906 176.600 -0.135 0.000 0.987 46 E CA 3.332 59.611 56.400 -0.200 0.000 0.799 46 E CB -0.362 29.305 29.700 -0.055 0.000 0.752 46 E HN -0.517 7.793 8.360 0.053 0.082 0.449 47 E N -0.944 119.230 120.200 -0.043 0.000 2.070 47 E HA -0.397 3.939 4.350 -0.023 0.000 0.197 47 E C 2.473 179.073 176.600 0.001 0.000 1.004 47 E CA 2.880 59.273 56.400 -0.013 0.000 0.805 47 E CB -0.130 29.586 29.700 0.026 0.000 0.744 47 E HN -0.103 8.197 8.360 -0.004 0.057 0.451 48 M N -0.534 119.082 119.600 0.027 0.000 2.077 48 M HA -0.211 4.463 4.480 0.324 0.000 0.261 48 M C 2.001 178.331 176.300 0.051 0.000 1.070 48 M CA 2.091 57.476 55.300 0.142 0.000 1.125 48 M CB -0.149 32.520 32.600 0.116 0.000 1.339 48 M HN 0.057 8.240 8.290 0.005 0.110 0.409 49 L N -0.613 120.523 121.223 -0.146 0.000 2.191 49 L HA -0.316 3.945 4.340 -0.131 0.000 0.212 49 L C 1.548 178.352 176.870 -0.111 0.000 1.103 49 L CA 2.532 57.249 54.840 -0.204 0.000 0.769 49 L CB -0.410 41.346 42.059 -0.506 0.000 0.908 49 L HN -0.101 7.983 8.230 -0.245 0.000 0.438 50 K N -2.785 117.559 120.400 -0.092 0.000 2.020 50 K HA -0.327 3.956 4.320 -0.062 0.000 0.212 50 K C 2.238 178.832 176.600 -0.010 0.000 1.050 50 K CA 2.688 58.944 56.287 -0.052 0.000 0.929 50 K CB -0.220 32.252 32.500 -0.046 0.000 0.714 50 K HN -0.007 8.157 8.250 -0.115 0.017 0.443 51 E N -4.164 116.057 120.200 0.035 0.000 2.076 51 E HA -0.096 4.267 4.350 0.021 0.000 0.190 51 E C 1.566 178.238 176.600 0.121 0.000 0.979 51 E CA 0.210 56.654 56.400 0.073 0.000 0.807 51 E CB 0.681 30.423 29.700 0.071 0.000 0.761 51 E HN -0.524 7.777 8.360 0.049 0.088 0.454 52 G N 0.376 109.261 108.800 0.143 0.000 2.179 52 G HA2 -0.415 3.558 3.960 0.021 0.000 0.257 52 G HA3 -0.415 3.570 3.960 0.041 0.000 0.257 52 G C -0.483 174.475 174.900 0.097 0.000 1.010 52 G CA 0.900 46.044 45.100 0.073 0.000 0.736 52 G HN 0.175 8.557 8.290 0.155 0.000 0.513 53 Y N -1.649 118.640 120.300 -0.018 0.000 2.260 53 Y HA -0.118 4.427 4.550 -0.008 0.000 0.339 53 Y C -0.702 175.197 175.900 -0.002 0.000 1.317 53 Y CA -2.530 55.564 58.100 -0.011 0.000 1.514 53 Y CB 0.122 38.573 38.460 -0.015 0.000 1.382 53 Y HN -0.721 7.879 8.280 0.586 0.032 0.581 54 R N 0.356 120.812 120.500 -0.074 0.000 2.458 54 R HA -0.082 4.179 4.340 -0.131 0.000 0.303 54 R C -0.426 175.640 176.300 -0.390 0.000 1.013 54 R CA -0.172 55.835 56.100 -0.155 0.000 1.026 54 R CB -0.768 29.520 30.300 -0.019 0.000 0.948 54 R HN 0.172 8.518 8.270 0.127 0.000 0.417 55 C N 3.333 122.431 119.300 -0.336 0.000 2.663 55 C HA 0.112 4.203 4.460 -0.616 0.000 0.398 55 C C 0.569 175.392 174.990 -0.278 0.000 1.356 55 C CA -3.217 55.575 59.018 -0.377 0.000 1.629 55 C CB -1.221 26.423 27.740 -0.160 0.000 2.402 55 C HN 0.317 8.426 8.230 -0.202 0.000 0.598 56 P HA -0.143 4.245 4.420 -0.053 0.000 0.221 56 P C 0.519 177.723 177.300 -0.159 0.000 1.150 56 P CA 2.134 65.174 63.100 -0.101 0.000 0.800 56 P CB 0.058 31.767 31.700 0.014 0.000 0.787 57 L N -2.862 118.155 121.223 -0.343 0.000 2.353 57 L HA -0.220 4.019 4.340 -0.168 0.000 0.220 57 L C 2.000 178.711 176.870 -0.265 0.000 1.133 57 L CA 2.167 56.779 54.840 -0.380 0.000 0.798 57 L CB -1.169 40.507 42.059 -0.638 0.000 0.922 57 L HN -0.326 7.616 8.230 -0.423 0.035 0.445 58 C N -0.654 118.501 119.300 -0.242 0.000 2.430 58 C HA -0.239 4.373 4.460 0.252 0.000 0.288 58 C C 1.439 176.459 174.990 0.050 0.000 1.448 58 C CA 2.738 61.789 59.018 0.056 0.000 1.784 58 C CB -2.062 25.727 27.740 0.081 0.000 1.776 58 C HN -0.278 7.690 8.230 -0.345 0.055 0.547 59 M N -3.259 116.358 119.600 0.027 0.000 2.514 59 M HA -0.072 4.430 4.480 0.036 0.000 0.258 59 M C -0.789 175.562 176.300 0.085 0.000 1.119 59 M CA 1.518 56.847 55.300 0.048 0.000 1.111 59 M CB 0.362 32.987 32.600 0.043 0.000 1.390 59 M HN -0.484 7.630 8.290 -0.010 0.171 0.475 60 H N 2.224 121.293 119.070 -0.002 0.000 2.609 60 H HA 0.173 4.736 4.556 0.012 0.000 0.344 60 H C -1.967 173.378 175.328 0.028 0.000 1.040 60 H CA -0.053 56.000 56.048 0.009 0.000 1.216 60 H CB 2.056 31.819 29.762 0.001 0.000 1.529 60 H HN -0.386 7.808 8.280 0.135 0.167 0.519 61 S N 0.000 115.591 115.700 -0.182 0.000 2.498 61 S HA 0.000 4.513 4.470 0.071 0.000 0.327 61 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 61 S CB 0.000 63.205 63.200 0.009 0.000 0.593 61 S HN 0.000 8.052 8.310 -0.430 0.000 0.517