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 3kno_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 0.000 176.243 176.094 0.248 0.000 1.182 36 V CA 0.000 62.381 62.300 0.135 0.000 1.235 36 V CB 0.000 31.869 31.823 0.077 0.000 1.184 37 P HA 0.561 nan 4.420 nan 0.000 0.271 37 P C -0.460 176.842 177.300 0.003 0.000 1.220 37 P CA 0.620 63.827 63.100 0.178 0.000 0.768 37 P CB 1.318 33.141 31.700 0.205 0.000 0.848 38 A N 4.283 127.041 122.820 -0.104 0.000 2.556 38 A HA 0.692 5.012 4.320 0.000 0.000 0.294 38 A C -0.325 177.201 177.584 -0.097 0.000 1.091 38 A CA -0.967 51.027 52.037 -0.072 0.000 0.704 38 A CB 1.595 20.568 19.000 -0.044 0.000 1.300 38 A HN 0.486 nan 8.150 nan 0.000 0.406 39 R N -0.413 120.056 120.500 -0.052 0.000 2.596 39 R HA 0.707 5.047 4.340 0.000 0.000 0.267 39 R C -1.467 174.828 176.300 -0.009 0.000 1.026 39 R CA -0.591 55.489 56.100 -0.032 0.000 1.087 39 R CB 0.869 31.169 30.300 -0.001 0.000 1.132 39 R HN 0.417 nan 8.270 nan 0.000 0.531 40 I N 2.258 122.834 120.570 0.010 0.000 2.495 40 I HA 0.176 4.346 4.170 0.000 0.000 0.277 40 I C -0.733 175.429 176.117 0.075 0.000 1.045 40 I CA -0.272 61.052 61.300 0.040 0.000 1.135 40 I CB 1.443 39.453 38.000 0.016 0.000 1.241 40 I HN 0.440 nan 8.210 nan 0.000 0.469 41 I N 4.741 125.403 120.570 0.154 0.000 2.278 41 I HA 0.056 4.226 4.170 0.000 0.000 0.300 41 I C 0.583 176.749 176.117 0.081 0.000 1.174 41 I CA -0.172 61.213 61.300 0.141 0.000 1.347 41 I CB -0.046 38.110 38.000 0.261 0.000 1.473 41 I HN 0.554 nan 8.210 nan 0.000 0.595 42 C N 4.793 124.116 119.300 0.039 0.000 2.463 42 C HA 0.544 5.004 4.460 0.000 0.000 0.380 42 C C 2.098 177.078 174.990 -0.016 0.000 1.264 42 C CA -0.107 58.924 59.018 0.023 0.000 2.161 42 C CB 0.662 28.421 27.740 0.032 0.000 2.515 42 C HN 0.960 nan 8.230 nan 0.000 0.565 43 G N 2.714 111.499 108.800 -0.025 0.000 2.469 43 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 43 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 43 G C 1.181 176.065 174.900 -0.027 0.000 1.150 43 G CA 1.389 46.462 45.100 -0.044 0.000 0.763 43 G HN 0.957 nan 8.290 nan 0.000 0.561 44 C N 1.305 120.602 119.300 -0.006 0.000 2.498 44 C HA 0.423 4.883 4.460 0.000 0.000 0.316 44 C C 2.405 177.394 174.990 -0.002 0.000 1.454 44 C CA -0.342 58.677 59.018 0.002 0.000 1.577 44 C CB -1.935 25.820 27.740 0.025 0.000 1.559 44 C HN 0.878 nan 8.230 nan 0.000 0.605 45 G N 1.330 110.123 108.800 -0.013 0.000 3.639 45 G HA2 -0.415 3.545 3.960 0.000 0.000 0.224 45 G HA3 -0.415 3.545 3.960 0.000 0.000 0.224 45 G C 0.306 175.205 174.900 -0.003 0.000 1.339 45 G CA 0.521 45.613 45.100 -0.014 0.000 0.933 45 G HN 0.697 nan 8.290 nan 0.000 0.568 46 N N 0.693 119.397 118.700 0.006 0.000 2.160 46 N HA 0.171 4.911 4.740 0.000 0.000 0.283 46 N C -0.557 174.962 175.510 0.015 0.000 1.363 46 N CA 0.388 53.447 53.050 0.014 0.000 0.848 46 N CB 0.080 38.583 38.487 0.028 0.000 1.127 46 N HN 0.332 nan 8.380 nan 0.000 0.493 47 V N 5.566 125.487 119.914 0.010 0.000 2.443 47 V HA 0.389 4.509 4.120 0.000 0.000 0.293 47 V C -0.075 176.020 176.094 0.001 0.000 1.021 47 V CA -0.726 61.581 62.300 0.011 0.000 0.848 47 V CB 1.170 33.001 31.823 0.014 0.000 0.998 47 V HN 0.450 nan 8.190 nan 0.000 0.424 48 I N 2.516 123.082 120.570 -0.006 0.000 3.076 48 I HA 0.719 4.889 4.170 0.000 0.000 0.313 48 I C -0.109 175.976 176.117 -0.054 0.000 1.053 48 I CA -1.112 60.172 61.300 -0.026 0.000 1.048 48 I CB 1.276 39.262 38.000 -0.024 0.000 1.264 48 I HN 0.605 nan 8.210 nan 0.000 0.498 49 E N 0.444 120.586 120.200 -0.096 0.000 2.409 49 E HA 0.433 4.783 4.350 0.000 0.000 0.259 49 E C -0.767 175.636 176.600 -0.329 0.000 0.932 49 E CA -0.317 55.984 56.400 -0.164 0.000 0.809 49 E CB 1.064 30.687 29.700 -0.129 0.000 1.341 49 E HN 0.900 nan 8.360 nan 0.000 0.405 50 T N 0.846 115.159 114.554 -0.403 0.000 2.664 50 T HA 0.527 4.877 4.350 0.000 0.000 0.232 50 T C -0.591 173.516 174.700 -0.988 0.000 0.958 50 T CA -0.234 61.433 62.100 -0.722 0.000 1.095 50 T CB 0.365 69.081 68.868 -0.254 0.000 1.938 50 T HN 0.268 nan 8.240 nan 0.000 0.536 51 Y N -0.403 119.899 120.300 0.004 0.000 2.609 51 Y HA 0.742 5.292 4.550 0.000 0.000 0.342 51 Y C 0.858 176.757 175.900 -0.001 0.000 1.058 51 Y CA -0.110 57.991 58.100 0.001 0.000 1.055 51 Y CB 2.271 40.731 38.460 0.001 0.000 1.292 51 Y HN 1.159 nan 8.280 nan 0.000 0.476 52 S N -0.929 114.859 115.700 0.147 0.000 6.581 52 S HA 0.276 4.746 4.470 0.000 0.000 0.133 52 S C -0.952 173.679 174.600 0.052 0.000 1.455 52 S CA -0.175 58.072 58.200 0.078 0.000 0.984 52 S CB 0.030 63.255 63.200 0.042 0.000 1.363 52 S HN 0.841 nan 8.310 nan 0.000 0.510 53 T N 1.907 116.476 114.554 0.025 0.000 2.906 53 T HA 0.736 5.086 4.350 0.000 0.000 0.295 53 T C -1.621 173.076 174.700 -0.005 0.000 1.061 53 T CA -0.474 61.633 62.100 0.012 0.000 1.000 53 T CB 1.526 70.397 68.868 0.004 0.000 1.103 53 T HN 1.336 nan 8.240 nan 0.000 0.486 54 K N -1.028 119.366 120.400 -0.011 0.000 5.135 54 K HA -0.162 4.158 4.320 0.000 0.000 0.556 54 K C -2.550 174.026 176.600 -0.040 0.000 1.469 54 K CA -0.124 56.145 56.287 -0.029 0.000 1.255 54 K CB -1.304 31.169 32.500 -0.045 0.000 1.862 54 K HN 0.343 nan 8.250 nan 0.000 0.289 55 P HA -0.136 nan 4.420 nan 0.000 0.250 55 P C -0.369 176.896 177.300 -0.058 0.000 1.239 55 P CA 0.853 63.930 63.100 -0.037 0.000 0.756 55 P CB 0.190 31.876 31.700 -0.022 0.000 1.013 56 E N 1.267 121.405 120.200 -0.103 0.000 1.998 56 E HA 0.150 4.500 4.350 0.000 0.000 0.257 56 E C -0.759 175.686 176.600 -0.259 0.000 1.038 56 E CA -0.459 55.816 56.400 -0.208 0.000 0.869 56 E CB 0.004 29.540 29.700 -0.274 0.000 1.135 56 E HN -0.027 nan 8.360 nan 0.000 0.430 57 I N 4.699 125.186 120.570 -0.138 0.000 2.378 57 I HA 0.213 4.383 4.170 0.000 0.000 0.291 57 I C -0.607 175.613 176.117 0.173 0.000 0.992 57 I CA -0.653 60.620 61.300 -0.044 0.000 1.154 57 I CB 1.112 39.117 38.000 0.008 0.000 1.315 57 I HN 0.514 nan 8.210 nan 0.000 0.448 58 Y N 5.435 125.735 120.300 -0.000 0.000 2.575 58 Y HA 0.353 4.903 4.550 0.000 0.000 0.326 58 Y C 0.140 176.043 175.900 0.005 0.000 0.979 58 Y CA -1.057 57.044 58.100 0.002 0.000 1.286 58 Y CB 1.992 40.454 38.460 0.002 0.000 1.093 58 Y HN 0.176 nan 8.280 nan 0.000 0.501 59 V N 3.568 123.575 119.914 0.156 0.000 2.488 59 V HA 0.024 4.144 4.120 0.000 0.000 0.277 59 V C 0.190 176.320 176.094 0.060 0.000 1.046 59 V CA -0.167 62.186 62.300 0.088 0.000 0.986 59 V CB 1.152 33.016 31.823 0.067 0.000 0.989 59 V HN 0.672 nan 8.190 nan 0.000 0.475 60 E N 3.775 124.009 120.200 0.057 0.000 2.122 60 E HA 0.462 4.812 4.350 0.000 0.000 0.288 60 E C -0.639 175.986 176.600 0.043 0.000 1.260 60 E CA 0.125 56.548 56.400 0.039 0.000 1.344 60 E CB 0.185 29.909 29.700 0.040 0.000 1.337 60 E HN 0.507 nan 8.360 nan 0.000 0.484 61 V N 0.911 120.851 119.914 0.043 0.000 3.364 61 V HA -0.237 3.883 4.120 0.000 0.000 0.428 61 V C 0.665 176.816 176.094 0.096 0.000 0.674 61 V CA 0.200 62.536 62.300 0.059 0.000 1.911 61 V CB -2.235 29.615 31.823 0.045 0.000 2.379 61 V HN 0.755 nan 8.190 nan 0.000 0.487 62 C N 2.459 121.808 119.300 0.082 0.000 2.097 62 C HA 0.716 5.176 4.460 0.000 0.000 0.316 62 C C 2.259 177.307 174.990 0.096 0.000 2.863 62 C CA 0.411 59.476 59.018 0.079 0.000 1.809 62 C CB 0.845 28.620 27.740 0.058 0.000 2.092 62 C HN 1.787 nan 8.230 nan 0.000 0.382 63 S N -0.195 115.548 115.700 0.071 0.000 3.009 63 S HA 0.152 4.622 4.470 0.000 0.000 0.243 63 S C 0.008 174.684 174.600 0.127 0.000 1.012 63 S CA 0.319 58.562 58.200 0.071 0.000 1.113 63 S CB -0.925 62.301 63.200 0.044 0.000 0.827 63 S HN 0.813 nan 8.310 nan 0.000 0.495 64 K N 0.406 120.896 120.400 0.149 0.000 3.088 64 K HA 0.407 4.727 4.320 0.000 0.000 0.193 64 K C -1.322 175.378 176.600 0.167 0.000 1.176 64 K CA -0.298 56.105 56.287 0.192 0.000 0.907 64 K CB 0.424 32.996 32.500 0.120 0.000 1.139 64 K HN 0.275 nan 8.250 nan 0.000 0.597 65 C N 3.860 123.288 119.300 0.213 0.000 2.111 65 C HA 0.201 4.661 4.460 0.000 0.000 0.388 65 C C -0.694 174.372 174.990 0.127 0.000 0.630 65 C CA -0.343 58.757 59.018 0.137 0.000 0.838 65 C CB -1.618 26.159 27.740 0.062 0.000 1.143 65 C HN 0.971 nan 8.230 nan 0.000 0.708 66 H N 0.756 119.872 119.070 0.077 0.000 3.582 66 H HA 0.180 4.736 4.556 0.000 0.000 0.110 66 H C -2.228 173.069 175.328 -0.051 0.000 1.280 66 H CA 0.885 56.936 56.048 0.005 0.000 1.036 66 H CB -0.879 28.870 29.762 -0.022 0.000 0.848 66 H HN 0.365 nan 8.280 nan 0.000 0.182 67 P HA 0.279 nan 4.420 nan 0.000 0.212 67 P C -0.598 176.433 177.300 -0.449 0.000 1.816 67 P CA 0.483 63.451 63.100 -0.219 0.000 0.944 67 P CB -0.447 31.065 31.700 -0.313 0.000 1.896 68 F N -1.045 118.932 119.950 0.046 0.000 1.855 68 F HA 0.182 4.709 4.527 0.000 0.000 0.228 68 F C 1.973 177.783 175.800 0.016 0.000 1.236 68 F CA -0.268 57.748 58.000 0.026 0.000 1.308 68 F CB -0.771 38.243 39.000 0.022 0.000 1.877 68 F HN -0.103 nan 8.300 nan 0.000 0.272 72 Q N -0.646 119.155 119.800 0.002 0.000 2.751 72 Q HA 0.430 4.770 4.340 0.000 0.000 0.338 72 Q C 0.767 176.769 176.000 0.004 0.000 1.085 72 Q CA 1.666 57.470 55.803 0.003 0.000 1.123 72 Q CB -1.477 27.262 28.738 0.001 0.000 0.975 72 Q HN 2.177 nan 8.270 nan 0.000 0.399 73 R N 0.813 121.316 120.500 0.006 0.000 2.694 73 R HA 0.590 4.930 4.340 0.000 0.000 0.334 73 R C 0.591 176.895 176.300 0.006 0.000 1.143 73 R CA 0.703 56.808 56.100 0.007 0.000 1.073 73 R CB -1.087 29.219 30.300 0.010 0.000 1.366 73 R HN 1.370 nan 8.270 nan 0.000 0.577 74 F N -1.625 118.327 119.950 0.005 0.000 2.750 74 F HA 0.773 5.300 4.527 0.000 0.000 0.295 74 F C 1.851 177.654 175.800 0.003 0.000 1.251 74 F CA -0.752 57.250 58.000 0.004 0.000 1.043 74 F CB -0.110 38.892 39.000 0.003 0.000 1.928 74 F HN 1.323 nan 8.300 nan 0.000 0.526 75 V N -0.945 118.971 119.914 0.003 0.000 5.149 75 V HA 0.368 4.488 4.120 0.000 0.000 0.365 75 V C -0.766 175.330 176.094 0.003 0.000 0.607 75 V CA 1.513 63.815 62.300 0.002 0.000 1.433 75 V CB -2.556 29.269 31.823 0.002 0.000 1.723 75 V HN 3.038 nan 8.190 nan 0.000 0.491 76 D N 1.666 122.068 120.400 0.002 0.000 2.959 76 D HA 0.935 5.575 4.640 0.000 0.000 0.325 76 D C 1.310 177.611 176.300 0.002 0.000 1.351 76 D CA 1.362 55.363 54.000 0.002 0.000 0.734 76 D CB -0.401 40.401 40.800 0.003 0.000 1.303 76 D HN 3.169 nan 8.370 nan 0.000 0.450 77 T N 1.214 115.770 114.554 0.002 0.000 2.553 77 T HA 0.287 4.637 4.350 0.000 0.000 0.502 77 T C 0.340 175.041 174.700 0.002 0.000 0.809 77 T CA 1.211 63.312 62.100 0.002 0.000 2.657 77 T CB -1.662 67.207 68.868 0.002 0.000 1.692 77 T HN 1.334 nan 8.240 nan 0.000 0.515 78 E N 1.211 121.411 120.200 0.002 0.000 2.468 78 E HA 0.307 4.657 4.350 0.000 0.000 0.236 78 E C 0.959 177.560 176.600 0.001 0.000 1.240 78 E CA 1.156 57.556 56.400 0.001 0.000 0.965 78 E CB -0.992 28.709 29.700 0.001 0.000 1.087 78 E HN 1.128 nan 8.360 nan 0.000 0.470 79 G N 1.438 110.238 108.800 0.001 0.000 2.569 79 G HA2 0.785 4.745 3.960 0.000 0.000 0.300 79 G HA3 0.785 4.745 3.960 0.000 0.000 0.300 79 G C 0.056 174.956 174.900 0.001 0.000 1.269 79 G CA -0.514 44.586 45.100 0.001 0.000 0.959 79 G HN 0.429 nan 8.290 nan 0.000 0.478 80 R N -1.689 118.811 120.500 0.001 0.000 4.716 80 R HA 0.257 4.597 4.340 0.000 0.000 0.243 80 R C -0.084 176.217 176.300 0.001 0.000 0.903 80 R CA -0.282 55.818 56.100 0.001 0.000 0.619 80 R CB -0.707 29.593 30.300 0.001 0.000 2.060 80 R HN 0.508 nan 8.270 nan 0.000 0.364 81 V N -0.067 119.847 119.914 0.000 0.000 4.164 81 V HA 0.367 4.487 4.120 0.000 0.000 0.262 81 V C 0.290 176.384 176.094 0.000 0.000 0.858 81 V CA 0.528 62.829 62.300 0.000 0.000 0.792 81 V CB -0.102 31.721 31.823 0.000 0.000 1.143 81 V HN 0.790 nan 8.190 nan 0.000 0.368 82 E N -1.755 118.445 120.200 0.000 0.000 3.194 82 E HA 0.475 4.825 4.350 0.000 0.000 0.312 82 E C -0.570 176.030 176.600 0.000 0.000 1.159 82 E CA 0.535 56.936 56.400 0.000 0.000 0.913 82 E CB 0.623 30.324 29.700 0.000 0.000 1.131 82 E HN 0.949 nan 8.360 nan 0.000 0.487 83 R N 0.570 121.070 120.500 0.000 0.000 3.977 83 R HA 0.475 4.815 4.340 0.000 0.000 0.093 83 R C 0.150 176.450 176.300 0.000 0.000 0.611 83 R CA 0.700 56.800 56.100 0.000 0.000 0.434 83 R CB -1.393 28.907 30.300 0.000 0.000 1.155 83 R HN 1.772 nan 8.270 nan 0.000 0.329 84 F N 0.878 120.828 119.950 0.000 0.000 1.934 84 F HA 0.415 4.942 4.527 0.000 0.000 0.146 84 F C 0.683 176.483 175.800 0.000 0.000 0.987 84 F CA 2.343 60.343 58.000 0.000 0.000 0.618 84 F CB -2.159 36.841 39.000 0.000 0.000 0.785 84 F HN 2.683 nan 8.300 nan 0.000 0.747 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