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 3hjw_1_B DATA FIRST_RESID 3 DATA SEQUENCE FRIRKcPKcG RYTLKEVcPV cGEKTKVAHP PRFSPEDPYG EYRRRWKREV DATA SEQUENCE LGI 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.846 175.800 0.076 0.000 0.967 3 F CA 0.000 58.006 58.000 0.011 0.000 1.383 3 F CB 0.000 38.991 39.000 -0.016 0.000 1.145 4 R N 1.663 122.330 120.500 0.278 0.000 2.237 4 R HA 0.347 4.687 4.340 0.000 0.000 0.195 4 R C 0.241 176.660 176.300 0.198 0.000 0.956 4 R CA 0.158 56.370 56.100 0.186 0.000 1.029 4 R CB 0.619 30.992 30.300 0.121 0.000 0.972 4 R HN 0.447 nan 8.270 nan 0.000 0.493 5 I N 2.841 123.569 120.570 0.263 0.000 2.598 5 I HA -0.000 4.170 4.170 0.000 0.000 0.284 5 I C 0.348 176.573 176.117 0.179 0.000 1.140 5 I CA 0.563 61.990 61.300 0.213 0.000 1.420 5 I CB 0.325 38.440 38.000 0.191 0.000 1.387 5 I HN -0.033 nan 8.210 nan 0.000 0.553 6 R N 5.998 126.586 120.500 0.146 0.000 2.919 6 R HA 0.727 5.067 4.340 0.000 0.000 0.260 6 R C -1.031 175.272 176.300 0.006 0.000 1.067 6 R CA -1.157 54.988 56.100 0.075 0.000 1.003 6 R CB 2.371 32.705 30.300 0.056 0.000 1.192 6 R HN 0.568 nan 8.270 nan 0.000 0.488 7 K N -0.846 119.486 120.400 -0.112 0.000 2.523 7 K HA 0.335 4.655 4.320 0.000 0.000 0.257 7 K C -0.899 175.591 176.600 -0.185 0.000 0.932 7 K CA -0.916 55.200 56.287 -0.286 0.000 0.812 7 K CB 1.840 33.913 32.500 -0.710 0.000 1.326 7 K HN 0.673 nan 8.250 nan 0.000 0.433 8 c N 4.066 122.565 118.600 -0.167 0.000 2.576 8 c HA 0.355 4.925 4.570 0.000 0.000 0.401 8 c C -0.784 173.241 174.090 -0.108 0.000 1.314 8 c CA -1.517 54.751 56.329 -0.103 0.000 1.855 8 c CB 0.077 42.546 42.510 -0.069 0.000 2.537 8 c HN 0.835 nan 8.230 nan 0.000 0.578 9 P HA -0.090 nan 4.420 nan 0.000 0.225 9 P C 0.978 178.247 177.300 -0.051 0.000 1.148 9 P CA 1.383 64.447 63.100 -0.060 0.000 0.779 9 P CB 0.247 31.926 31.700 -0.034 0.000 0.780 10 K N 0.368 120.739 120.400 -0.048 0.000 2.157 10 K HA 0.009 4.329 4.320 0.000 0.000 0.207 10 K C 2.206 178.781 176.600 -0.042 0.000 1.030 10 K CA 1.301 57.566 56.287 -0.037 0.000 0.965 10 K CB -1.064 31.421 32.500 -0.026 0.000 0.877 10 K HN 0.088 nan 8.250 nan 0.000 0.460 11 c N -0.479 118.093 118.600 -0.047 0.000 2.429 11 c HA 0.257 4.827 4.570 0.000 0.000 0.277 11 c C 1.977 176.029 174.090 -0.064 0.000 1.262 11 c CA 0.375 56.677 56.329 -0.046 0.000 1.733 11 c CB -1.449 41.037 42.510 -0.040 0.000 2.010 11 c HN 0.711 nan 8.230 nan 0.000 0.483 12 G N 0.585 109.322 108.800 -0.105 0.000 2.176 12 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 12 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 12 G C 0.224 174.990 174.900 -0.222 0.000 0.979 12 G CA 0.403 45.408 45.100 -0.158 0.000 0.641 12 G HN 0.894 nan 8.290 nan 0.000 0.530 13 R N 0.240 120.648 120.500 -0.153 0.000 2.489 13 R HA 0.486 4.826 4.340 0.000 0.000 0.287 13 R C -0.238 175.948 176.300 -0.189 0.000 1.053 13 R CA -0.309 55.730 56.100 -0.102 0.000 1.036 13 R CB -0.088 30.189 30.300 -0.038 0.000 0.966 13 R HN 0.231 nan 8.270 nan 0.000 0.432 14 Y N 2.842 123.134 120.300 -0.014 0.000 2.304 14 Y HA 0.374 4.924 4.550 0.001 0.000 0.328 14 Y C 0.825 176.723 175.900 -0.003 0.000 1.123 14 Y CA 0.595 58.686 58.100 -0.015 0.000 1.218 14 Y CB 1.859 40.307 38.460 -0.021 0.000 1.207 14 Y HN 0.738 nan 8.280 nan 0.000 0.495 15 T N 2.703 117.345 114.554 0.147 0.000 2.802 15 T HA 0.345 4.695 4.350 0.000 0.000 0.311 15 T C -0.066 174.688 174.700 0.091 0.000 1.405 15 T CA -0.654 61.500 62.100 0.091 0.000 1.016 15 T CB 0.698 69.592 68.868 0.044 0.000 1.352 15 T HN 0.615 nan 8.240 nan 0.000 0.498 16 L N 1.064 122.330 121.223 0.072 0.000 2.529 16 L HA 0.367 4.707 4.340 0.000 0.000 0.223 16 L C 1.040 177.942 176.870 0.053 0.000 1.113 16 L CA 0.120 55.001 54.840 0.069 0.000 0.861 16 L CB -0.114 41.982 42.059 0.061 0.000 1.012 16 L HN 0.382 nan 8.230 nan 0.000 0.461 17 K N 0.342 120.767 120.400 0.042 0.000 2.098 17 K HA 0.139 4.459 4.320 0.000 0.000 0.257 17 K C 0.557 177.174 176.600 0.027 0.000 0.999 17 K CA -0.398 55.907 56.287 0.031 0.000 0.924 17 K CB 1.150 33.664 32.500 0.024 0.000 1.028 17 K HN -0.034 nan 8.250 nan 0.000 0.466 18 E N 0.298 120.512 120.200 0.023 0.000 2.208 18 E HA -0.084 4.266 4.350 0.000 0.000 0.193 18 E C 0.410 177.017 176.600 0.012 0.000 0.988 18 E CA 0.595 57.007 56.400 0.020 0.000 0.828 18 E CB 0.317 30.028 29.700 0.019 0.000 0.763 18 E HN 0.385 nan 8.360 nan 0.000 0.478 19 V N -1.192 118.728 119.914 0.010 0.000 2.540 19 V HA 0.312 4.433 4.120 0.000 0.000 0.302 19 V C -0.126 175.970 176.094 0.003 0.000 1.035 19 V CA -1.577 60.726 62.300 0.005 0.000 0.873 19 V CB 1.285 33.111 31.823 0.005 0.000 0.992 19 V HN 0.079 nan 8.190 nan 0.000 0.428 20 c N 9.014 127.611 118.600 -0.004 0.000 2.590 20 c HA 0.303 4.873 4.570 0.000 0.000 0.411 20 c C 0.058 174.147 174.090 -0.002 0.000 1.420 20 c CA -0.065 56.260 56.329 -0.008 0.000 1.643 20 c CB 0.288 42.787 42.510 -0.019 0.000 2.528 20 c HN 0.938 nan 8.230 nan 0.000 0.606 21 P HA -0.063 nan 4.420 nan 0.000 0.226 21 P C 1.225 178.527 177.300 0.003 0.000 1.153 21 P CA 1.252 64.355 63.100 0.006 0.000 0.777 21 P CB 0.106 31.812 31.700 0.011 0.000 0.794 22 V N 0.958 120.872 119.914 -0.001 0.000 2.423 22 V HA -0.125 3.995 4.120 0.000 0.000 0.233 22 V C 3.116 179.207 176.094 -0.005 0.000 1.067 22 V CA 1.769 64.068 62.300 -0.002 0.000 1.073 22 V CB -1.542 30.278 31.823 -0.004 0.000 0.715 22 V HN 0.219 nan 8.190 nan 0.000 0.485 23 c N 0.872 119.466 118.600 -0.010 0.000 2.457 23 c HA 0.385 4.955 4.570 0.000 0.000 0.278 23 c C 2.211 176.297 174.090 -0.008 0.000 1.309 23 c CA 0.324 56.646 56.329 -0.011 0.000 1.735 23 c CB -0.734 41.766 42.510 -0.017 0.000 1.992 23 c HN 1.184 nan 8.230 nan 0.000 0.493 24 G N 0.024 108.820 108.800 -0.007 0.000 2.176 24 G HA2 -0.144 3.816 3.960 0.000 0.000 0.232 24 G HA3 -0.144 3.816 3.960 0.000 0.000 0.232 24 G C -0.220 174.677 174.900 -0.005 0.000 0.986 24 G CA 0.271 45.368 45.100 -0.004 0.000 0.643 24 G HN 0.641 nan 8.290 nan 0.000 0.522 25 E N 0.754 120.948 120.200 -0.009 0.000 2.374 25 E HA 0.337 4.687 4.350 0.000 0.000 0.260 25 E C 0.463 177.058 176.600 -0.007 0.000 1.101 25 E CA -0.397 55.998 56.400 -0.009 0.000 0.907 25 E CB 0.522 30.213 29.700 -0.014 0.000 1.014 25 E HN 0.080 nan 8.360 nan 0.000 0.427 26 K N 1.817 122.215 120.400 -0.003 0.000 2.447 26 K HA 0.063 4.384 4.320 0.000 0.000 0.281 26 K C 0.301 176.898 176.600 -0.005 0.000 1.031 26 K CA 0.048 56.335 56.287 -0.000 0.000 1.019 26 K CB -0.119 32.384 32.500 0.005 0.000 0.918 26 K HN 0.598 nan 8.250 nan 0.000 0.476 27 T N 0.464 115.016 114.554 -0.004 0.000 2.899 27 T HA 0.449 4.799 4.350 0.000 0.000 0.284 27 T C 0.108 174.808 174.700 -0.001 0.000 1.004 27 T CA -0.690 61.403 62.100 -0.013 0.000 1.043 27 T CB 1.361 70.223 68.868 -0.011 0.000 1.013 27 T HN 0.315 nan 8.240 nan 0.000 0.518 28 K N 0.802 121.196 120.400 -0.010 0.000 2.281 28 K HA 0.607 4.927 4.320 0.000 0.000 0.242 28 K C -0.719 175.892 176.600 0.017 0.000 0.971 28 K CA -1.114 55.178 56.287 0.008 0.000 0.834 28 K CB 2.125 34.627 32.500 0.003 0.000 1.181 28 K HN 0.452 nan 8.250 nan 0.000 0.435 29 V N 2.334 122.277 119.914 0.050 0.000 2.617 29 V HA -0.078 4.043 4.120 0.000 0.000 0.304 29 V C 1.251 177.365 176.094 0.034 0.000 1.040 29 V CA 0.544 62.894 62.300 0.083 0.000 1.149 29 V CB 0.778 32.680 31.823 0.133 0.000 0.914 29 V HN 1.044 nan 8.190 nan 0.000 0.487 30 A N 4.092 126.912 122.820 -0.000 0.000 1.968 30 A HA -0.021 4.299 4.320 0.000 0.000 0.217 30 A C 1.012 178.471 177.584 -0.209 0.000 1.169 30 A CA 0.643 52.617 52.037 -0.105 0.000 0.638 30 A CB -0.427 18.540 19.000 -0.056 0.000 0.812 30 A HN 0.890 nan 8.150 nan 0.000 0.446 31 H N 0.886 119.902 119.070 -0.089 0.000 2.683 31 H HA 0.283 4.839 4.556 0.000 0.000 0.339 31 H C -2.124 173.143 175.328 -0.101 0.000 1.081 31 H CA -1.407 54.533 56.048 -0.180 0.000 1.432 31 H CB 0.160 29.625 29.762 -0.494 0.000 1.462 31 H HN 0.323 nan 8.280 nan 0.000 0.557 32 P HA 0.119 nan 4.420 nan 0.000 0.274 32 P C -2.320 175.016 177.300 0.060 0.000 1.237 32 P CA -1.228 61.896 63.100 0.040 0.000 0.793 32 P CB -0.146 31.572 31.700 0.029 0.000 0.977 33 P HA 0.139 nan 4.420 nan 0.000 0.268 33 P C -0.015 177.362 177.300 0.129 0.000 1.208 33 P CA 0.023 63.186 63.100 0.105 0.000 0.777 33 P CB 0.602 32.373 31.700 0.117 0.000 0.875 34 R N 0.890 121.468 120.500 0.130 0.000 2.643 34 R HA 0.374 4.714 4.340 0.000 0.000 0.270 34 R C -0.198 176.223 176.300 0.201 0.000 1.061 34 R CA 0.012 56.200 56.100 0.146 0.000 1.107 34 R CB 0.107 30.475 30.300 0.114 0.000 0.999 34 R HN 0.458 nan 8.270 nan 0.000 0.460 35 F N 0.410 120.385 119.950 0.042 0.000 2.529 35 F HA 0.326 4.853 4.527 0.000 0.000 0.320 35 F C -0.837 174.979 175.800 0.027 0.000 1.118 35 F CA -0.462 57.561 58.000 0.037 0.000 0.915 35 F CB 1.980 41.002 39.000 0.035 0.000 1.161 35 F HN 0.361 nan 8.300 nan 0.000 0.445 36 S N 7.460 122.718 115.700 -0.737 0.000 2.451 36 S HA 0.322 4.792 4.470 0.000 0.000 0.301 36 S C -1.943 172.165 174.600 -0.819 0.000 1.116 36 S CA -1.162 56.711 58.200 -0.545 0.000 1.093 36 S CB 1.738 64.725 63.200 -0.355 0.000 1.017 36 S HN 0.549 nan 8.310 nan 0.000 0.482 37 P HA -0.108 nan 4.420 nan 0.000 0.218 37 P C 0.618 177.824 177.300 -0.157 0.000 1.149 37 P CA 1.123 64.159 63.100 -0.108 0.000 0.817 37 P CB 0.225 31.939 31.700 0.023 0.000 0.785 38 E N -0.156 119.932 120.200 -0.187 0.000 2.110 38 E HA -0.128 4.222 4.350 0.000 0.000 0.193 38 E C 0.633 177.104 176.600 -0.215 0.000 0.988 38 E CA 0.787 57.089 56.400 -0.163 0.000 0.804 38 E CB -1.181 28.429 29.700 -0.150 0.000 0.745 38 E HN 0.144 nan 8.360 nan 0.000 0.458 39 D N -0.677 119.521 120.400 -0.337 0.000 2.890 39 D HA -0.132 4.509 4.640 0.000 0.000 0.226 39 D C -1.843 174.302 176.300 -0.259 0.000 1.207 39 D CA 0.337 54.136 54.000 -0.335 0.000 0.764 39 D CB -0.225 40.407 40.800 -0.280 0.000 0.948 39 D HN 0.103 nan 8.370 nan 0.000 0.404 40 P HA -0.137 nan 4.420 nan 0.000 0.218 40 P C 0.628 177.556 177.300 -0.621 0.000 1.148 40 P CA 1.345 64.061 63.100 -0.641 0.000 0.822 40 P CB -0.002 31.034 31.700 -1.108 0.000 0.784 41 Y N -2.593 117.747 120.300 0.067 0.000 2.660 41 Y HA 0.378 4.929 4.550 0.000 0.000 0.254 41 Y C 2.288 178.286 175.900 0.162 0.000 1.176 41 Y CA -0.346 57.849 58.100 0.159 0.000 1.195 41 Y CB -0.399 38.130 38.460 0.115 0.000 1.190 41 Y HN -0.123 nan 8.280 nan 0.000 0.535 42 G N 0.900 109.796 108.800 0.160 0.000 2.513 42 G HA2 -0.363 3.597 3.960 0.000 0.000 0.219 42 G HA3 -0.363 3.597 3.960 0.000 0.000 0.219 42 G C 1.501 176.481 174.900 0.132 0.000 1.160 42 G CA 1.456 46.645 45.100 0.149 0.000 0.767 42 G HN 0.482 nan 8.290 nan 0.000 0.571 43 E N -0.465 119.773 120.200 0.063 0.000 2.070 43 E HA -0.203 4.147 4.350 0.000 0.000 0.197 43 E C 2.228 178.748 176.600 -0.133 0.000 1.004 43 E CA 1.299 57.644 56.400 -0.093 0.000 0.805 43 E CB -0.237 29.314 29.700 -0.247 0.000 0.744 43 E HN 0.654 nan 8.360 nan 0.000 0.451 44 Y N 0.056 120.446 120.300 0.150 0.000 2.286 44 Y HA -0.041 4.509 4.550 0.000 0.000 0.293 44 Y C 2.623 178.635 175.900 0.187 0.000 1.124 44 Y CA 1.224 59.410 58.100 0.143 0.000 1.178 44 Y CB -0.194 38.335 38.460 0.115 0.000 1.010 44 Y HN -0.000 nan 8.280 nan 0.000 0.536 45 R N 0.896 121.606 120.500 0.349 0.000 2.081 45 R HA -0.176 4.164 4.340 0.000 0.000 0.235 45 R C 2.203 178.748 176.300 0.409 0.000 1.131 45 R CA 1.479 57.818 56.100 0.398 0.000 0.960 45 R CB -0.196 30.312 30.300 0.346 0.000 0.856 45 R HN 0.242 nan 8.270 nan 0.000 0.436 46 R N -0.146 120.495 120.500 0.235 0.000 2.127 46 R HA -0.123 4.217 4.340 0.000 0.000 0.238 46 R C 2.466 178.828 176.300 0.102 0.000 1.134 46 R CA 1.617 57.796 56.100 0.132 0.000 0.975 46 R CB -0.159 30.181 30.300 0.067 0.000 0.865 46 R HN 0.209 nan 8.270 nan 0.000 0.447 47 R N -0.500 120.078 120.500 0.131 0.000 2.092 47 R HA -0.178 4.162 4.340 0.000 0.000 0.231 47 R C 1.944 178.347 176.300 0.172 0.000 1.119 47 R CA 1.591 57.760 56.100 0.115 0.000 0.970 47 R CB -0.255 30.111 30.300 0.111 0.000 0.864 47 R HN 0.322 nan 8.270 nan 0.000 0.440 48 W N 1.546 122.881 121.300 0.058 0.000 2.355 48 W HA -0.164 4.496 4.660 0.000 0.000 0.309 48 W C 1.842 178.383 176.519 0.037 0.000 1.206 48 W CA 1.476 58.850 57.345 0.050 0.000 1.284 48 W CB -0.221 29.275 29.460 0.059 0.000 1.145 48 W HN -0.099 nan 8.180 nan 0.000 0.502 49 K N 0.274 120.507 120.400 -0.278 0.000 2.097 49 K HA -0.152 4.168 4.320 0.000 0.000 0.205 49 K C 2.306 178.723 176.600 -0.305 0.000 1.050 49 K CA 1.487 57.442 56.287 -0.553 0.000 0.938 49 K CB -0.217 32.106 32.500 -0.294 0.000 0.718 49 K HN 0.109 nan 8.250 nan 0.000 0.442 50 R N 0.304 120.720 120.500 -0.141 0.000 2.081 50 R HA -0.152 4.188 4.340 0.000 0.000 0.235 50 R C 2.247 178.489 176.300 -0.097 0.000 1.131 50 R CA 1.662 57.707 56.100 -0.092 0.000 0.960 50 R CB -0.132 30.145 30.300 -0.038 0.000 0.856 50 R HN 0.352 nan 8.270 nan 0.000 0.436 51 E N 0.378 120.523 120.200 -0.091 0.000 2.110 51 E HA -0.147 4.203 4.350 0.000 0.000 0.193 51 E C 1.805 178.335 176.600 -0.117 0.000 0.988 51 E CA 1.008 57.367 56.400 -0.068 0.000 0.804 51 E CB 0.218 29.914 29.700 -0.006 0.000 0.745 51 E HN 0.075 nan 8.360 nan 0.000 0.458 52 V N 0.919 120.692 119.914 -0.235 0.000 2.427 52 V HA -0.194 3.926 4.120 0.000 0.000 0.248 52 V C 2.125 178.114 176.094 -0.174 0.000 1.051 52 V CA 1.247 63.397 62.300 -0.250 0.000 1.048 52 V CB -0.198 31.338 31.823 -0.477 0.000 0.666 52 V HN 0.360 nan 8.190 nan 0.000 0.456 53 L N 0.004 121.127 121.223 -0.168 0.000 2.592 53 L HA 0.294 4.634 4.340 0.000 0.000 0.227 53 L C 1.708 178.529 176.870 -0.081 0.000 1.127 53 L CA 0.786 55.552 54.840 -0.123 0.000 0.884 53 L CB -0.230 41.754 42.059 -0.124 0.000 1.065 53 L HN 0.548 nan 8.230 nan 0.000 0.457 54 G N 1.110 109.867 108.800 -0.072 0.000 2.153 54 G HA2 -0.323 3.637 3.960 0.000 0.000 0.252 54 G HA3 -0.323 3.637 3.960 0.000 0.000 0.252 54 G C 0.082 174.957 174.900 -0.041 0.000 0.994 54 G CA 0.587 45.658 45.100 -0.048 0.000 0.698 54 G HN 0.269 nan 8.290 nan 0.000 0.521 55 I N 0.000 120.541 120.570 -0.048 0.000 0.000 55 I HA 0.000 4.170 4.170 0.000 0.000 0.000 55 I CA 0.000 61.277 61.300 -0.038 0.000 0.000 55 I CB 0.000 37.974 38.000 -0.044 0.000 0.000 55 I HN 0.000 nan 8.210 nan 0.000 0.000