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 2bay_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLCAISGKVP RRPVLSPKSR TIFEKSLLEQ YVKDTGNDPI TNEPLSIEEI DATA SEQUENCE VEIVPS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 L N 2.522 123.703 121.223 -0.071 0.000 2.439 2 L HA 0.523 4.863 4.340 0.000 0.000 0.259 2 L C 0.218 177.018 176.870 -0.117 0.000 1.129 2 L CA -0.554 54.242 54.840 -0.073 0.000 0.803 2 L CB 0.929 42.949 42.059 -0.064 0.000 1.161 2 L HN 0.964 nan 8.230 nan 0.000 0.462 3 C N 1.314 120.557 119.300 -0.095 0.000 2.648 3 C HA 0.385 4.846 4.460 0.000 0.000 0.419 3 C C 1.722 176.600 174.990 -0.186 0.000 1.352 3 C CA -0.213 58.727 59.018 -0.129 0.000 1.816 3 C CB -0.160 27.570 27.740 -0.015 0.000 2.598 3 C HN 0.934 nan 8.230 nan 0.000 0.598 4 A N 4.783 127.362 122.820 -0.401 0.000 2.168 4 A HA 0.063 4.383 4.320 0.000 0.000 0.215 4 A C 1.730 179.253 177.584 -0.102 0.000 1.152 4 A CA 1.200 53.037 52.037 -0.334 0.000 0.716 4 A CB -0.286 18.355 19.000 -0.598 0.000 0.794 4 A HN 0.921 nan 8.150 nan 0.000 0.465 5 I N -0.578 120.005 120.570 0.022 0.000 2.512 5 I HA -0.105 4.065 4.170 0.000 0.000 0.247 5 I C 2.673 178.812 176.117 0.038 0.000 1.094 5 I CA 1.363 62.710 61.300 0.078 0.000 1.427 5 I CB -0.025 38.071 38.000 0.160 0.000 1.149 5 I HN 0.409 nan 8.210 nan 0.000 0.438 6 S N 0.117 115.836 115.700 0.033 0.000 2.486 6 S HA 0.165 4.635 4.470 0.000 0.000 0.220 6 S C 1.796 176.396 174.600 0.001 0.000 1.011 6 S CA 0.517 58.730 58.200 0.021 0.000 0.921 6 S CB 0.411 63.629 63.200 0.029 0.000 0.785 6 S HN 0.576 nan 8.310 nan 0.000 0.517 7 G N 1.237 110.026 108.800 -0.019 0.000 2.168 7 G HA2 -0.232 3.728 3.960 0.000 0.000 0.263 7 G HA3 -0.232 3.728 3.960 0.000 0.000 0.263 7 G C 0.036 174.922 174.900 -0.022 0.000 0.977 7 G CA 0.609 45.692 45.100 -0.028 0.000 0.659 7 G HN 0.529 nan 8.290 nan 0.000 0.533 8 K N -0.181 120.211 120.400 -0.014 0.000 2.139 8 K HA 0.651 4.971 4.320 0.000 0.000 0.243 8 K C 0.565 177.157 176.600 -0.014 0.000 0.983 8 K CA -1.037 55.244 56.287 -0.010 0.000 0.890 8 K CB 1.368 33.868 32.500 0.000 0.000 1.090 8 K HN 0.095 nan 8.250 nan 0.000 0.445 9 V N 4.830 124.738 119.914 -0.011 0.000 2.446 9 V HA 0.064 4.184 4.120 0.000 0.000 0.276 9 V C -1.802 174.291 176.094 -0.002 0.000 1.030 9 V CA -1.161 61.133 62.300 -0.010 0.000 1.033 9 V CB 0.107 31.925 31.823 -0.008 0.000 0.993 9 V HN 0.599 nan 8.190 nan 0.000 0.477 10 P HA 0.213 nan 4.420 nan 0.000 0.271 10 P C 0.272 177.581 177.300 0.014 0.000 1.218 10 P CA -0.233 62.875 63.100 0.014 0.000 0.780 10 P CB 0.975 32.689 31.700 0.023 0.000 0.901 11 R N 1.531 122.042 120.500 0.017 0.000 2.210 11 R HA 0.100 4.440 4.340 0.000 0.000 0.203 11 R C 0.762 177.073 176.300 0.017 0.000 1.010 11 R CA 0.695 56.804 56.100 0.015 0.000 1.008 11 R CB 0.144 30.453 30.300 0.014 0.000 0.923 11 R HN 0.427 nan 8.270 nan 0.000 0.469 12 R N 1.252 121.767 120.500 0.024 0.000 2.585 12 R HA 0.245 4.585 4.340 0.000 0.000 0.278 12 R C -2.646 173.676 176.300 0.037 0.000 1.663 12 R CA -1.652 54.464 56.100 0.027 0.000 1.592 12 R CB 1.525 31.841 30.300 0.027 0.000 1.200 12 R HN 0.002 nan 8.270 nan 0.000 0.611 13 P HA 0.053 nan 4.420 nan 0.000 0.271 13 P C -0.118 177.215 177.300 0.055 0.000 1.216 13 P CA -0.079 63.046 63.100 0.042 0.000 0.771 13 P CB 1.433 33.147 31.700 0.023 0.000 0.864 14 V N 1.566 121.533 119.914 0.088 0.000 3.130 14 V HA 0.712 4.832 4.120 0.000 0.000 0.310 14 V C -1.095 175.087 176.094 0.146 0.000 1.158 14 V CA -1.291 61.067 62.300 0.097 0.000 1.029 14 V CB 2.105 33.980 31.823 0.087 0.000 1.057 14 V HN 0.436 nan 8.190 nan 0.000 0.436 15 L N 2.002 123.300 121.223 0.124 0.000 2.362 15 L HA 0.785 5.125 4.340 0.000 0.000 0.275 15 L C 0.116 177.072 176.870 0.144 0.000 0.998 15 L CA -0.210 54.720 54.840 0.150 0.000 0.820 15 L CB 2.102 44.209 42.059 0.081 0.000 1.270 15 L HN 1.049 nan 8.230 nan 0.000 0.415 16 S N 5.339 121.166 115.700 0.213 0.000 2.499 16 S HA 0.434 4.904 4.470 0.000 0.000 0.275 16 S C -1.595 173.058 174.600 0.089 0.000 1.257 16 S CA -1.289 56.976 58.200 0.108 0.000 1.050 16 S CB 0.986 64.242 63.200 0.094 0.000 0.937 16 S HN 0.641 nan 8.310 nan 0.000 0.490 17 P HA -0.013 nan 4.420 nan 0.000 0.233 17 P C 0.680 178.002 177.300 0.037 0.000 1.167 17 P CA 0.586 63.710 63.100 0.039 0.000 0.770 17 P CB 0.220 31.936 31.700 0.026 0.000 0.837 18 K N 0.617 121.041 120.400 0.040 0.000 2.021 18 K HA 0.017 4.337 4.320 0.000 0.000 0.205 18 K C 2.165 178.793 176.600 0.046 0.000 1.047 18 K CA 1.748 58.057 56.287 0.036 0.000 0.943 18 K CB -0.980 31.537 32.500 0.029 0.000 0.725 18 K HN 0.249 nan 8.250 nan 0.000 0.439 19 S N 0.301 116.045 115.700 0.074 0.000 2.548 19 S HA 0.109 4.580 4.470 0.000 0.000 0.215 19 S C 0.461 175.101 174.600 0.066 0.000 0.976 19 S CA -0.301 57.948 58.200 0.082 0.000 0.908 19 S CB -0.046 63.237 63.200 0.139 0.000 0.781 19 S HN 0.236 nan 8.310 nan 0.000 0.519 20 R N 0.677 121.218 120.500 0.069 0.000 3.516 20 R HA -0.111 4.229 4.340 0.000 0.000 0.271 20 R C -0.869 175.448 176.300 0.028 0.000 1.098 20 R CA 0.997 57.125 56.100 0.045 0.000 0.732 20 R CB -2.812 27.501 30.300 0.022 0.000 1.152 20 R HN 0.461 nan 8.270 nan 0.000 0.455 21 T N 0.372 114.961 114.554 0.057 0.000 2.893 21 T HA 0.592 4.942 4.350 0.000 0.000 0.291 21 T C 0.519 175.150 174.700 -0.116 0.000 1.028 21 T CA -0.699 61.355 62.100 -0.078 0.000 0.995 21 T CB 2.053 70.833 68.868 -0.147 0.000 1.051 21 T HN 0.089 nan 8.240 nan 0.000 0.470 22 I N 2.689 123.093 120.570 -0.277 0.000 2.472 22 I HA 0.478 4.648 4.170 0.000 0.000 0.290 22 I C -0.866 174.961 176.117 -0.483 0.000 1.016 22 I CA -0.265 60.919 61.300 -0.193 0.000 1.348 22 I CB 0.676 38.603 38.000 -0.122 0.000 1.417 22 I HN 0.504 nan 8.210 nan 0.000 0.521 23 F N 2.288 122.227 119.950 -0.017 0.000 2.629 23 F HA 0.312 4.839 4.527 0.000 0.000 0.316 23 F C 0.160 175.956 175.800 -0.008 0.000 1.081 23 F CA -1.030 56.960 58.000 -0.018 0.000 0.954 23 F CB 1.077 40.064 39.000 -0.022 0.000 1.337 23 F HN 0.304 nan 8.300 nan 0.000 0.474 24 E N 1.655 121.973 120.200 0.196 0.000 2.324 24 E HA 0.087 4.437 4.350 0.000 0.000 0.271 24 E C 1.016 177.685 176.600 0.116 0.000 1.028 24 E CA 0.161 56.633 56.400 0.119 0.000 0.890 24 E CB 1.067 30.819 29.700 0.087 0.000 1.004 24 E HN 0.576 nan 8.360 nan 0.000 0.431 25 K N 2.544 122.992 120.400 0.079 0.000 2.015 25 K HA -0.250 4.071 4.320 0.000 0.000 0.216 25 K C 1.640 178.263 176.600 0.039 0.000 1.052 25 K CA 2.093 58.412 56.287 0.053 0.000 0.937 25 K CB -0.181 32.342 32.500 0.038 0.000 0.719 25 K HN 0.516 nan 8.250 nan 0.000 0.446 26 S N 0.955 116.679 115.700 0.039 0.000 2.370 26 S HA -0.103 4.367 4.470 0.000 0.000 0.226 26 S C 1.877 176.500 174.600 0.038 0.000 1.033 26 S CA 1.405 59.624 58.200 0.032 0.000 1.011 26 S CB -0.212 63.006 63.200 0.030 0.000 0.852 26 S HN 0.275 nan 8.310 nan 0.000 0.457 27 L N 0.418 121.675 121.223 0.056 0.000 2.109 27 L HA -0.024 4.317 4.340 0.000 0.000 0.207 27 L C 2.351 179.250 176.870 0.049 0.000 1.086 27 L CA 0.612 55.494 54.840 0.071 0.000 0.760 27 L CB -0.486 41.633 42.059 0.100 0.000 0.910 27 L HN 0.273 nan 8.230 nan 0.000 0.437 28 L N 0.025 121.244 121.223 -0.008 0.000 2.056 28 L HA -0.146 4.194 4.340 0.000 0.000 0.207 28 L C 2.408 179.239 176.870 -0.064 0.000 1.078 28 L CA 1.706 56.441 54.840 -0.176 0.000 0.749 28 L CB -0.471 41.366 42.059 -0.370 0.000 0.901 28 L HN 0.184 nan 8.230 nan 0.000 0.433 29 E N -0.605 119.580 120.200 -0.026 0.000 2.077 29 E HA -0.311 4.039 4.350 0.000 0.000 0.193 29 E C 2.026 178.627 176.600 0.003 0.000 0.989 29 E CA 1.477 57.870 56.400 -0.012 0.000 0.800 29 E CB -0.126 29.572 29.700 -0.004 0.000 0.746 29 E HN 0.789 nan 8.360 nan 0.000 0.452 30 Q N -0.007 119.805 119.800 0.020 0.000 2.119 30 Q HA -0.223 4.117 4.340 0.000 0.000 0.201 30 Q C 1.997 178.003 176.000 0.011 0.000 0.972 30 Q CA 1.491 57.303 55.803 0.015 0.000 0.847 30 Q CB -0.638 28.116 28.738 0.027 0.000 0.903 30 Q HN 0.335 nan 8.270 nan 0.000 0.433 31 Y N 1.047 121.311 120.300 -0.061 0.000 2.181 31 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 31 Y C 2.062 177.919 175.900 -0.072 0.000 1.146 31 Y CA 1.527 59.587 58.100 -0.067 0.000 1.164 31 Y CB 0.012 38.414 38.460 -0.097 0.000 0.982 31 Y HN 0.014 nan 8.280 nan 0.000 0.515 32 V N 0.407 120.356 119.914 0.057 0.000 2.358 32 V HA -0.287 3.833 4.120 0.000 0.000 0.246 32 V C 2.150 178.206 176.094 -0.063 0.000 1.047 32 V CA 2.197 64.497 62.300 -0.000 0.000 1.035 32 V CB -0.494 31.329 31.823 -0.001 0.000 0.658 32 V HN 0.319 nan 8.190 nan 0.000 0.452 33 K N -0.168 120.198 120.400 -0.056 0.000 2.097 33 K HA -0.239 4.081 4.320 0.000 0.000 0.206 33 K C 1.939 178.485 176.600 -0.090 0.000 1.049 33 K CA 1.935 58.186 56.287 -0.059 0.000 0.933 33 K CB -0.264 32.211 32.500 -0.041 0.000 0.717 33 K HN 0.453 nan 8.250 nan 0.000 0.442 34 D N -0.364 119.952 120.400 -0.139 0.000 2.103 34 D HA -0.110 4.530 4.640 0.000 0.000 0.199 34 D C 1.854 178.029 176.300 -0.208 0.000 0.978 34 D CA 1.744 55.638 54.000 -0.176 0.000 0.829 34 D CB 0.196 40.861 40.800 -0.225 0.000 0.981 34 D HN 0.283 nan 8.370 nan 0.000 0.464 35 T N -4.724 109.652 114.554 -0.296 0.000 2.971 35 T HA 0.327 4.677 4.350 0.000 0.000 0.252 35 T C 1.693 176.310 174.700 -0.138 0.000 1.022 35 T CA 0.638 62.573 62.100 -0.275 0.000 0.980 35 T CB 0.526 69.090 68.868 -0.507 0.000 1.044 35 T HN 0.199 nan 8.240 nan 0.000 0.501 36 G N 1.685 110.423 108.800 -0.103 0.000 2.155 36 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 36 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 36 G C -0.174 174.725 174.900 -0.001 0.000 0.983 36 G CA 0.199 45.274 45.100 -0.042 0.000 0.676 36 G HN 0.688 nan 8.290 nan 0.000 0.528 37 N N -0.174 118.550 118.700 0.039 0.000 2.405 37 N HA 0.424 5.164 4.740 0.000 0.000 0.285 37 N C -1.377 174.244 175.510 0.185 0.000 1.262 37 N CA -0.742 52.374 53.050 0.110 0.000 0.773 37 N CB 1.340 39.915 38.487 0.147 0.000 1.490 37 N HN 0.190 nan 8.380 nan 0.000 0.486 38 D N 1.097 121.553 120.400 0.094 0.000 2.351 38 D HA 0.122 4.762 4.640 0.000 0.000 0.251 38 D C -1.583 174.693 176.300 -0.040 0.000 1.137 38 D CA -1.423 52.578 54.000 0.002 0.000 0.879 38 D CB 1.551 42.351 40.800 -0.001 0.000 1.181 38 D HN 0.218 nan 8.370 nan 0.000 0.448 39 P HA -0.039 nan 4.420 nan 0.000 0.226 39 P C 1.443 178.633 177.300 -0.183 0.000 1.153 39 P CA 0.736 63.449 63.100 -0.644 0.000 0.777 39 P CB 0.519 31.593 31.700 -1.043 0.000 0.794 40 I N -0.381 120.164 120.570 -0.042 0.000 2.729 40 I HA -0.055 4.115 4.170 0.000 0.000 0.256 40 I C 2.289 178.419 176.117 0.020 0.000 1.115 40 I CA 1.720 63.029 61.300 0.015 0.000 1.446 40 I CB -0.692 37.346 38.000 0.064 0.000 1.176 40 I HN -0.008 nan 8.210 nan 0.000 0.446 41 T N -3.043 111.528 114.554 0.028 0.000 3.057 41 T HA 0.139 4.489 4.350 0.000 0.000 0.254 41 T C 0.762 175.484 174.700 0.035 0.000 1.094 41 T CA 0.548 62.666 62.100 0.030 0.000 1.088 41 T CB -0.319 68.567 68.868 0.030 0.000 0.934 41 T HN 0.386 nan 8.240 nan 0.000 0.497 42 N N 0.925 119.654 118.700 0.048 0.000 2.828 42 N HA -0.158 4.582 4.740 0.000 0.000 0.248 42 N C -0.614 174.928 175.510 0.052 0.000 1.044 42 N CA 0.865 53.955 53.050 0.067 0.000 0.851 42 N CB -1.452 37.071 38.487 0.060 0.000 1.136 42 N HN 0.671 nan 8.380 nan 0.000 0.572 43 E N 0.830 121.054 120.200 0.040 0.000 2.392 43 E HA 0.216 4.566 4.350 0.000 0.000 0.259 43 E C -2.348 174.271 176.600 0.032 0.000 1.108 43 E CA -1.677 54.741 56.400 0.030 0.000 0.916 43 E CB 0.432 30.146 29.700 0.024 0.000 0.989 43 E HN 0.044 nan 8.360 nan 0.000 0.432 44 P HA 0.018 nan 4.420 nan 0.000 0.268 44 P C -1.119 176.189 177.300 0.014 0.000 1.205 44 P CA 0.060 63.170 63.100 0.017 0.000 0.771 44 P CB 0.402 32.107 31.700 0.009 0.000 0.858 45 L N 2.549 123.779 121.223 0.011 0.000 2.464 45 L HA 0.543 4.883 4.340 0.000 0.000 0.266 45 L C -0.510 176.358 176.870 -0.003 0.000 0.965 45 L CA -0.433 54.409 54.840 0.003 0.000 0.833 45 L CB 1.868 43.926 42.059 -0.002 0.000 1.296 45 L HN 0.423 nan 8.230 nan 0.000 0.405 46 S N 4.643 120.339 115.700 -0.006 0.000 2.651 46 S HA 0.497 4.967 4.470 0.000 0.000 0.291 46 S C 1.259 175.852 174.600 -0.012 0.000 1.141 46 S CA -0.883 57.312 58.200 -0.009 0.000 1.027 46 S CB 1.091 64.288 63.200 -0.006 0.000 1.043 46 S HN 0.585 nan 8.310 nan 0.000 0.530 47 I N 1.300 121.862 120.570 -0.013 0.000 2.264 47 I HA -0.132 4.038 4.170 0.000 0.000 0.248 47 I C 2.151 178.263 176.117 -0.008 0.000 1.111 47 I CA 1.534 62.827 61.300 -0.013 0.000 1.382 47 I CB -1.469 36.524 38.000 -0.011 0.000 1.060 47 I HN 0.724 nan 8.210 nan 0.000 0.418 48 E N 0.711 120.908 120.200 -0.005 0.000 2.204 48 E HA -0.166 4.184 4.350 0.000 0.000 0.194 48 E C 1.987 178.587 176.600 0.000 0.000 0.989 48 E CA 0.681 57.080 56.400 -0.002 0.000 0.824 48 E CB -0.187 29.512 29.700 -0.002 0.000 0.756 48 E HN 0.498 nan 8.360 nan 0.000 0.477 49 E N -0.026 120.174 120.200 -0.001 0.000 2.358 49 E HA 0.016 4.366 4.350 0.000 0.000 0.195 49 E C 0.144 176.747 176.600 0.005 0.000 1.010 49 E CA -0.085 56.316 56.400 0.002 0.000 0.856 49 E CB 0.117 29.818 29.700 0.001 0.000 0.795 49 E HN 0.266 nan 8.360 nan 0.000 0.504 50 I N 1.783 122.353 120.570 0.000 0.000 2.710 50 I HA -0.061 4.109 4.170 0.000 0.000 0.286 50 I C -0.102 176.024 176.117 0.016 0.000 1.181 50 I CA -0.075 61.228 61.300 0.005 0.000 1.430 50 I CB 0.800 38.797 38.000 -0.006 0.000 1.367 50 I HN -0.218 nan 8.210 nan 0.000 0.577 51 V N 6.602 126.532 119.914 0.027 0.000 2.328 51 V HA 0.195 4.315 4.120 0.000 0.000 0.278 51 V C 0.157 176.270 176.094 0.032 0.000 1.021 51 V CA -0.775 61.541 62.300 0.027 0.000 0.838 51 V CB 0.832 32.672 31.823 0.028 0.000 0.999 51 V HN 0.655 nan 8.190 nan 0.000 0.447 52 E N 4.611 124.826 120.200 0.025 0.000 2.354 52 E HA 0.408 4.758 4.350 0.000 0.000 0.269 52 E C -0.750 175.864 176.600 0.024 0.000 1.036 52 E CA -0.279 56.137 56.400 0.027 0.000 0.876 52 E CB 1.713 31.425 29.700 0.021 0.000 1.009 52 E HN 0.537 nan 8.360 nan 0.000 0.416 53 I N 2.661 123.246 120.570 0.026 0.000 2.336 53 I HA 0.097 4.267 4.170 0.000 0.000 0.292 53 I C -0.165 175.962 176.117 0.016 0.000 0.991 53 I CA -0.858 60.454 61.300 0.020 0.000 1.227 53 I CB 1.441 39.453 38.000 0.021 0.000 1.366 53 I HN 0.188 nan 8.210 nan 0.000 0.466 54 V N 8.243 128.164 119.914 0.012 0.000 2.479 54 V HA 0.118 4.238 4.120 0.000 0.000 0.281 54 V C -1.609 174.490 176.094 0.008 0.000 1.031 54 V CA -1.202 61.103 62.300 0.009 0.000 1.038 54 V CB -0.178 31.649 31.823 0.008 0.000 0.981 54 V HN 0.639 nan 8.190 nan 0.000 0.478 55 P HA 0.137 nan 4.420 nan 0.000 0.270 55 P C 0.288 177.590 177.300 0.004 0.000 1.227 55 P CA -0.052 63.052 63.100 0.006 0.000 0.788 55 P CB 0.398 32.102 31.700 0.006 0.000 0.926 56 S N 0.000 115.702 115.700 0.003 0.000 0.000 56 S HA 0.000 4.470 4.470 0.000 0.000 0.000 56 S CA 0.000 58.201 58.200 0.002 0.000 0.000 56 S CB 0.000 63.200 63.200 0.000 0.000 0.000 56 S HN 0.000 nan 8.310 nan 0.000 0.000