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 3knm_1_4 DATA FIRST_RESID 36 DATA SEQUENCE VPARIICGCG NVIETYSTKP EIYVEVCSKC HPFYXQQRFV DTEGRVERFQ 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.180 176.094 0.144 0.000 1.182 36 V CA 0.000 62.373 62.300 0.122 0.000 1.235 36 V CB 0.000 31.851 31.823 0.047 0.000 1.184 37 P HA 0.525 nan 4.420 nan 0.000 0.269 37 P C -0.256 176.880 177.300 -0.274 0.000 1.263 37 P CA 0.663 63.527 63.100 -0.393 0.000 0.813 37 P CB 0.945 32.382 31.700 -0.438 0.000 0.868 38 A N 5.146 127.817 122.820 -0.248 0.000 2.389 38 A HA 0.864 5.184 4.320 0.000 0.000 0.293 38 A C -0.357 177.142 177.584 -0.142 0.000 1.186 38 A CA -0.875 51.074 52.037 -0.146 0.000 0.828 38 A CB 1.496 20.451 19.000 -0.076 0.000 1.369 38 A HN 0.449 nan 8.150 nan 0.000 0.446 39 R N -0.773 119.670 120.500 -0.096 0.000 2.621 39 R HA 0.534 4.874 4.340 0.000 0.000 0.284 39 R C -1.886 174.386 176.300 -0.046 0.000 0.998 39 R CA -0.464 55.595 56.100 -0.068 0.000 0.895 39 R CB 1.794 32.057 30.300 -0.061 0.000 1.195 39 R HN 0.470 nan 8.270 nan 0.000 0.450 40 I N 4.205 124.764 120.570 -0.019 0.000 2.307 40 I HA 0.217 4.387 4.170 0.000 0.000 0.287 40 I C -0.392 175.748 176.117 0.038 0.000 1.054 40 I CA -0.247 61.054 61.300 0.003 0.000 1.218 40 I CB 0.803 38.811 38.000 0.013 0.000 1.398 40 I HN 0.403 nan 8.210 nan 0.000 0.475 41 I N 6.207 126.822 120.570 0.076 0.000 2.352 41 I HA 0.224 4.394 4.170 0.000 0.000 0.290 41 I C 0.644 176.872 176.117 0.184 0.000 1.036 41 I CA -0.186 61.205 61.300 0.151 0.000 1.336 41 I CB 0.579 38.747 38.000 0.279 0.000 1.407 41 I HN 0.687 nan 8.210 nan 0.000 0.497 42 C N 3.712 123.077 119.300 0.109 0.000 2.924 42 C HA 0.850 5.310 4.460 0.000 0.000 0.399 42 C C 1.612 176.629 174.990 0.046 0.000 1.795 42 C CA 0.051 59.120 59.018 0.085 0.000 1.685 42 C CB 1.005 28.785 27.740 0.065 0.000 2.218 42 C HN 0.798 nan 8.230 nan 0.000 0.474 43 G N -0.735 108.084 108.800 0.031 0.000 2.426 43 G HA2 -0.030 3.930 3.960 0.000 0.000 0.214 43 G HA3 -0.030 3.930 3.960 0.000 0.000 0.214 43 G C 1.112 176.022 174.900 0.016 0.000 1.156 43 G CA 1.076 46.182 45.100 0.010 0.000 0.802 43 G HN 0.920 nan 8.290 nan 0.000 0.534 44 C N 1.215 120.532 119.300 0.029 0.000 2.422 44 C HA 0.263 4.723 4.460 0.000 0.000 0.308 44 C C 2.419 177.420 174.990 0.017 0.000 1.511 44 C CA 0.450 59.485 59.018 0.028 0.000 1.731 44 C CB -1.553 26.212 27.740 0.041 0.000 1.581 44 C HN 0.811 nan 8.230 nan 0.000 0.596 45 G N 0.883 109.691 108.800 0.015 0.000 2.212 45 G HA2 -0.330 3.630 3.960 0.000 0.000 0.266 45 G HA3 -0.330 3.630 3.960 0.000 0.000 0.266 45 G C 0.058 174.967 174.900 0.015 0.000 0.978 45 G CA 0.476 45.582 45.100 0.010 0.000 0.632 45 G HN 0.705 nan 8.290 nan 0.000 0.537 46 N N -0.233 118.479 118.700 0.021 0.000 2.514 46 N HA 0.445 5.185 4.740 0.000 0.000 0.277 46 N C -0.038 175.489 175.510 0.029 0.000 1.126 46 N CA -0.246 52.817 53.050 0.022 0.000 0.978 46 N CB 0.879 39.381 38.487 0.024 0.000 1.106 46 N HN 0.057 nan 8.380 nan 0.000 0.461 47 V N 4.176 124.103 119.914 0.022 0.000 2.667 47 V HA 0.521 4.641 4.120 0.000 0.000 0.308 47 V C 0.112 176.214 176.094 0.014 0.000 1.048 47 V CA -0.709 61.604 62.300 0.022 0.000 0.928 47 V CB 1.737 33.569 31.823 0.015 0.000 1.004 47 V HN 0.576 nan 8.190 nan 0.000 0.444 48 I N 2.029 122.604 120.570 0.009 0.000 2.569 48 I HA 0.486 4.656 4.170 0.000 0.000 0.296 48 I C -0.730 175.379 176.117 -0.012 0.000 1.028 48 I CA -0.715 60.589 61.300 0.006 0.000 1.082 48 I CB 2.342 40.351 38.000 0.015 0.000 1.264 48 I HN 0.536 nan 8.210 nan 0.000 0.429 49 E N 4.155 124.349 120.200 -0.009 0.000 2.063 49 E HA 0.425 4.775 4.350 0.000 0.000 0.265 49 E C -0.535 176.065 176.600 -0.001 0.000 0.919 49 E CA -0.172 56.208 56.400 -0.034 0.000 0.756 49 E CB 0.838 30.524 29.700 -0.022 0.000 1.120 49 E HN 0.743 nan 8.360 nan 0.000 0.414 50 T N 0.089 114.621 114.554 -0.037 0.000 2.606 50 T HA 0.565 4.915 4.350 0.000 0.000 0.280 50 T C -1.127 173.577 174.700 0.006 0.000 1.074 50 T CA -0.605 61.576 62.100 0.136 0.000 1.140 50 T CB 0.524 69.477 68.868 0.141 0.000 1.631 50 T HN 0.120 nan 8.240 nan 0.000 0.464 51 Y N -0.107 120.189 120.300 -0.007 0.000 2.597 51 Y HA 0.803 5.353 4.550 0.000 0.000 0.340 51 Y C 0.392 176.286 175.900 -0.011 0.000 1.097 51 Y CA -0.201 57.894 58.100 -0.010 0.000 1.037 51 Y CB 2.184 40.639 38.460 -0.008 0.000 1.305 51 Y HN 1.336 nan 8.280 nan 0.000 0.463 52 S N -1.434 114.350 115.700 0.140 0.000 2.721 52 S HA 0.475 4.945 4.470 0.000 0.000 0.283 52 S C -1.394 173.231 174.600 0.043 0.000 1.220 52 S CA -1.048 57.195 58.200 0.072 0.000 1.138 52 S CB 0.873 64.098 63.200 0.042 0.000 1.284 52 S HN 0.451 nan 8.310 nan 0.000 0.459 53 T N 2.833 117.399 114.554 0.020 0.000 2.882 53 T HA 0.643 4.993 4.350 0.000 0.000 0.287 53 T C -1.048 173.647 174.700 -0.008 0.000 0.992 53 T CA -0.194 61.910 62.100 0.008 0.000 1.076 53 T CB 0.530 69.401 68.868 0.004 0.000 0.961 53 T HN 1.157 nan 8.240 nan 0.000 0.490 54 K N 0.099 120.490 120.400 -0.016 0.000 6.744 54 K HA -0.142 4.178 4.320 0.000 0.000 0.720 54 K C -2.801 173.769 176.600 -0.051 0.000 2.325 54 K CA -0.231 56.035 56.287 -0.034 0.000 1.691 54 K CB -1.300 31.177 32.500 -0.039 0.000 1.863 54 K HN 0.335 nan 8.250 nan 0.000 0.302 55 P HA -0.141 nan 4.420 nan 0.000 0.234 55 P C -0.150 177.082 177.300 -0.114 0.000 1.167 55 P CA 1.016 64.069 63.100 -0.079 0.000 0.763 55 P CB 0.223 31.880 31.700 -0.071 0.000 0.835 56 E N 1.276 121.390 120.200 -0.143 0.000 2.167 56 E HA 0.281 4.631 4.350 0.000 0.000 0.284 56 E C -0.901 175.541 176.600 -0.262 0.000 1.016 56 E CA -0.390 55.859 56.400 -0.251 0.000 0.817 56 E CB 0.278 29.820 29.700 -0.263 0.000 1.080 56 E HN -0.125 nan 8.360 nan 0.000 0.397 57 I N 6.224 126.602 120.570 -0.320 0.000 2.586 57 I HA 0.150 4.320 4.170 0.000 0.000 0.281 57 I C -1.458 174.597 176.117 -0.104 0.000 1.145 57 I CA -0.448 60.741 61.300 -0.186 0.000 1.073 57 I CB 1.009 38.965 38.000 -0.074 0.000 1.238 57 I HN 0.655 nan 8.210 nan 0.000 0.461 58 Y N 4.930 125.232 120.300 0.003 0.000 2.335 58 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 58 Y C 0.376 176.281 175.900 0.008 0.000 0.987 58 Y CA -1.091 57.012 58.100 0.005 0.000 1.140 58 Y CB 2.095 40.557 38.460 0.004 0.000 1.173 58 Y HN 0.165 nan 8.280 nan 0.000 0.486 59 V N 3.550 123.568 119.914 0.174 0.000 2.459 59 V HA 0.140 4.260 4.120 0.000 0.000 0.295 59 V C -0.105 176.036 176.094 0.078 0.000 1.029 59 V CA -1.035 61.326 62.300 0.101 0.000 0.874 59 V CB 1.694 33.561 31.823 0.073 0.000 0.985 59 V HN 0.693 nan 8.190 nan 0.000 0.438 60 E N 3.752 123.991 120.200 0.065 0.000 2.323 60 E HA 0.410 4.760 4.350 0.000 0.000 0.313 60 E C -0.557 176.077 176.600 0.055 0.000 1.236 60 E CA 0.388 56.819 56.400 0.050 0.000 1.333 60 E CB -0.322 29.405 29.700 0.045 0.000 1.138 60 E HN 0.549 nan 8.360 nan 0.000 0.492 61 V N -0.567 119.381 119.914 0.057 0.000 3.441 61 V HA -0.267 3.853 4.120 0.000 0.000 0.493 61 V C 0.326 176.460 176.094 0.066 0.000 0.682 61 V CA 0.090 62.430 62.300 0.067 0.000 2.041 61 V CB -1.834 30.039 31.823 0.084 0.000 2.480 61 V HN 0.736 nan 8.190 nan 0.000 0.505 62 C N 1.403 120.744 119.300 0.068 0.000 3.205 62 C HA 0.896 5.356 4.460 0.000 0.000 0.372 62 C C 1.848 176.873 174.990 0.058 0.000 1.892 62 C CA 0.084 59.133 59.018 0.053 0.000 1.516 62 C CB 1.280 29.049 27.740 0.048 0.000 2.371 62 C HN 1.967 nan 8.230 nan 0.000 0.468 63 S N -0.659 115.066 115.700 0.041 0.000 2.727 63 S HA 0.039 4.509 4.470 0.000 0.000 0.226 63 S C 0.389 175.061 174.600 0.121 0.000 0.963 63 S CA 0.572 58.802 58.200 0.050 0.000 0.950 63 S CB -0.696 62.521 63.200 0.028 0.000 0.779 63 S HN 0.749 nan 8.310 nan 0.000 0.532 64 K N 1.203 121.670 120.400 0.111 0.000 3.082 64 K HA 0.548 4.868 4.320 0.000 0.000 0.203 64 K C -0.905 175.772 176.600 0.128 0.000 1.177 64 K CA -0.666 55.684 56.287 0.106 0.000 1.041 64 K CB -0.292 32.238 32.500 0.051 0.000 1.312 64 K HN 0.418 nan 8.250 nan 0.000 0.526 65 C N -0.052 119.388 119.300 0.233 0.000 2.514 65 C HA 0.248 4.708 4.460 0.000 0.000 0.279 65 C C -0.270 174.928 174.990 0.348 0.000 1.192 65 C CA 0.217 59.391 59.018 0.260 0.000 1.178 65 C CB -0.005 27.828 27.740 0.155 0.000 1.222 65 C HN 0.940 nan 8.230 nan 0.000 0.512 66 H N 0.627 119.784 119.070 0.145 0.000 4.658 66 H HA -0.102 4.454 4.556 0.000 0.000 0.074 66 H C -2.549 172.762 175.328 -0.027 0.000 0.627 66 H CA 1.621 57.701 56.048 0.053 0.000 0.905 66 H CB -2.346 27.434 29.762 0.030 0.000 0.407 66 H HN 0.668 nan 8.280 nan 0.000 0.814 67 P HA 0.447 nan 4.420 nan 0.000 0.219 67 P C -0.602 176.116 177.300 -0.969 0.000 1.847 67 P CA 0.210 63.156 63.100 -0.257 0.000 1.110 67 P CB -0.525 31.006 31.700 -0.282 0.000 1.839 68 F N -0.791 119.192 119.950 0.054 0.000 1.814 68 F HA 0.132 4.659 4.527 0.000 0.000 0.234 68 F C 1.834 177.642 175.800 0.014 0.000 1.260 68 F CA -0.042 57.977 58.000 0.031 0.000 1.272 68 F CB -0.662 38.356 39.000 0.031 0.000 2.003 68 F HN -0.031 nan 8.300 nan 0.000 0.142 72 Q N 0.198 119.995 119.800 -0.005 0.000 2.465 72 Q HA 0.534 4.874 4.340 0.000 0.000 0.237 72 Q C 0.692 176.690 176.000 -0.004 0.000 1.288 72 Q CA 0.741 56.542 55.803 -0.003 0.000 0.888 72 Q CB -1.680 27.056 28.738 -0.003 0.000 1.570 72 Q HN 1.950 nan 8.270 nan 0.000 0.532 73 R N 0.577 121.076 120.500 -0.002 0.000 2.824 73 R HA 0.581 4.921 4.340 0.000 0.000 0.240 73 R C 0.293 176.591 176.300 -0.002 0.000 1.548 73 R CA 0.955 57.053 56.100 -0.003 0.000 1.119 73 R CB -1.556 28.744 30.300 -0.000 0.000 1.189 73 R HN 2.016 nan 8.270 nan 0.000 0.596 74 F N -2.752 117.196 119.950 -0.003 0.000 3.749 74 F HA 0.743 5.270 4.527 0.000 0.000 0.319 74 F C -0.298 175.500 175.800 -0.003 0.000 0.973 74 F CA -0.990 57.009 58.000 -0.002 0.000 0.800 74 F CB 0.064 39.063 39.000 -0.001 0.000 1.713 74 F HN 1.716 nan 8.300 nan 0.000 0.447 75 V N -1.188 118.725 119.914 -0.002 0.000 2.699 75 V HA 0.712 4.832 4.120 0.000 0.000 0.236 75 V C -0.496 175.597 176.094 -0.002 0.000 1.914 75 V CA 1.248 63.547 62.300 -0.002 0.000 0.746 75 V CB -0.115 31.706 31.823 -0.003 0.000 1.275 75 V HN 3.451 nan 8.190 nan 0.000 0.543 76 D N 4.233 124.632 120.400 -0.002 0.000 4.938 76 D HA 0.510 5.150 4.640 0.000 0.000 0.132 76 D C 1.511 177.810 176.300 -0.001 0.000 0.666 76 D CA 3.186 57.186 54.000 -0.001 0.000 0.987 76 D CB -1.742 39.057 40.800 -0.001 0.000 0.667 76 D HN 3.432 nan 8.370 nan 0.000 0.594 77 T N -1.686 112.867 114.554 -0.001 0.000 5.975 77 T HA 0.136 4.486 4.350 0.000 0.000 0.273 77 T C 1.213 175.913 174.700 -0.000 0.000 2.189 77 T CA 2.245 64.345 62.100 -0.000 0.000 3.660 77 T CB -2.186 66.682 68.868 -0.000 0.000 1.044 77 T HN 2.428 nan 8.240 nan 0.000 1.166 78 E N -1.474 118.726 120.200 -0.000 0.000 2.960 78 E HA -0.177 4.173 4.350 0.000 0.000 0.268 78 E C 0.993 177.592 176.600 -0.000 0.000 1.104 78 E CA 1.624 58.023 56.400 -0.000 0.000 0.773 78 E CB -2.410 27.290 29.700 -0.000 0.000 1.383 78 E HN 1.949 nan 8.360 nan 0.000 0.451 79 G N 0.278 109.078 108.800 -0.000 0.000 2.684 79 G HA2 0.444 4.404 3.960 0.000 0.000 0.255 79 G HA3 0.444 4.404 3.960 0.000 0.000 0.255 79 G C 0.755 175.654 174.900 -0.000 0.000 1.219 79 G CA 0.636 45.736 45.100 -0.000 0.000 0.901 79 G HN 0.392 nan 8.290 nan 0.000 0.548 80 R N -2.742 117.758 120.500 -0.000 0.000 4.858 80 R HA 0.076 4.416 4.340 0.000 0.000 0.240 80 R C -0.581 175.719 176.300 -0.000 0.000 0.898 80 R CA -0.217 55.882 56.100 -0.000 0.000 0.595 80 R CB -0.590 29.710 30.300 -0.000 0.000 2.095 80 R HN 0.474 nan 8.270 nan 0.000 0.360 81 V N -0.036 119.878 119.914 -0.000 0.000 4.735 81 V HA 0.645 4.765 4.120 0.000 0.000 0.274 81 V C 0.143 176.237 176.094 -0.000 0.000 1.331 81 V CA 0.292 62.592 62.300 -0.000 0.000 0.760 81 V CB 0.709 32.532 31.823 -0.000 0.000 1.280 81 V HN 0.829 nan 8.190 nan 0.000 0.416 82 E N -2.261 117.939 120.200 -0.000 0.000 2.357 82 E HA 0.522 4.872 4.350 0.000 0.000 0.275 82 E C -0.420 176.180 176.600 -0.000 0.000 1.208 82 E CA 0.446 56.846 56.400 -0.000 0.000 0.929 82 E CB 0.897 30.597 29.700 0.000 0.000 1.283 82 E HN 0.724 nan 8.360 nan 0.000 0.411 83 R N -0.487 120.013 120.500 -0.000 0.000 2.230 83 R HA 0.116 4.456 4.340 0.000 0.000 0.028 83 R C 0.570 176.870 176.300 -0.000 0.000 0.822 83 R CA 0.559 56.660 56.100 -0.000 0.000 3.410 83 R CB -1.505 28.795 30.300 -0.000 0.000 0.797 83 R HN 1.235 nan 8.270 nan 0.000 0.568 84 F N 2.755 122.705 119.950 -0.000 0.000 2.306 84 F HA 0.469 4.996 4.527 0.000 0.000 0.412 84 F C 0.854 176.654 175.800 -0.000 0.000 0.951 84 F CA 2.297 60.297 58.000 -0.000 0.000 1.022 84 F CB -1.569 37.431 39.000 -0.000 0.000 0.852 84 F HN 2.047 nan 8.300 nan 0.000 0.511 85 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 85 Q CA 0.000 nan 55.803 nan 0.000 0.000 85 Q CB 0.000 nan 28.738 nan 0.000 0.000 85 Q HN 0.000 nan 8.270 nan 0.000 0.000