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 2vvv_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LERR 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.604 176.600 0.006 0.000 0.988 87 K CA 0.000 56.290 56.287 0.005 0.000 0.838 87 K CB 0.000 32.503 32.500 0.004 0.000 1.064 88 L N 0.773 121.998 121.223 0.003 0.000 2.388 88 L HA 0.381 4.721 4.340 -0.000 0.000 0.264 88 L C 0.786 177.655 176.870 -0.002 0.000 0.998 88 L CA -0.945 53.897 54.840 0.003 0.000 0.817 88 L CB 2.025 44.085 42.059 0.002 0.000 1.338 88 L HN 0.835 nan 8.230 nan 0.000 0.414 89 c N -0.630 117.968 118.600 -0.004 0.000 2.437 89 c HA -0.089 4.480 4.570 -0.000 0.000 0.283 89 c C 2.477 176.558 174.090 -0.015 0.000 1.424 89 c CA 0.983 57.303 56.329 -0.016 0.000 1.782 89 c CB -0.922 41.570 42.510 -0.029 0.000 1.833 89 c HN 0.958 nan 8.230 nan 0.000 0.532 90 S N -0.357 115.338 115.700 -0.009 0.000 2.561 90 S HA 0.192 4.662 4.470 -0.000 0.000 0.225 90 S C 0.298 174.894 174.600 -0.007 0.000 0.977 90 S CA 0.555 58.750 58.200 -0.008 0.000 0.926 90 S CB -0.312 62.886 63.200 -0.004 0.000 0.769 90 S HN 0.596 nan 8.310 nan 0.000 0.533 91 L N 2.466 123.684 121.223 -0.007 0.000 2.342 91 L HA 0.394 4.734 4.340 -0.000 0.000 0.276 91 L C -0.703 176.161 176.870 -0.009 0.000 0.997 91 L CA -0.498 54.338 54.840 -0.007 0.000 0.838 91 L CB 1.208 43.264 42.059 -0.005 0.000 1.224 91 L HN 0.019 nan 8.230 nan 0.000 0.416 92 D N 2.089 122.483 120.400 -0.011 0.000 2.811 92 D HA -0.252 4.388 4.640 -0.000 0.000 0.231 92 D C 0.552 176.841 176.300 -0.018 0.000 1.157 92 D CA 1.180 55.172 54.000 -0.013 0.000 0.716 92 D CB -0.913 39.880 40.800 -0.012 0.000 1.077 92 D HN 0.898 nan 8.370 nan 0.000 0.428 93 N N -0.728 117.961 118.700 -0.019 0.000 2.708 93 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 93 N C 0.920 176.415 175.510 -0.024 0.000 1.097 93 N CA 2.354 55.389 53.050 -0.025 0.000 0.710 93 N CB -1.187 37.282 38.487 -0.030 0.000 1.032 93 N HN 0.862 nan 8.380 nan 0.000 0.551 94 G N -0.212 108.578 108.800 -0.017 0.000 2.187 94 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.261 94 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.261 94 G C 0.367 175.259 174.900 -0.012 0.000 1.000 94 G CA 0.583 45.677 45.100 -0.011 0.000 0.718 94 G HN 0.741 nan 8.290 nan 0.000 0.519 95 D N -2.681 117.710 120.400 -0.017 0.000 3.077 95 D HA -0.194 4.446 4.640 -0.000 0.000 0.212 95 D C 0.868 177.152 176.300 -0.027 0.000 1.125 95 D CA 1.331 55.320 54.000 -0.019 0.000 0.970 95 D CB -2.019 38.773 40.800 -0.013 0.000 1.110 95 D HN 0.762 nan 8.370 nan 0.000 0.419 96 c N 0.823 119.403 118.600 -0.033 0.000 2.536 96 c HA 0.160 4.730 4.570 -0.000 0.000 0.396 96 c C 2.017 176.063 174.090 -0.072 0.000 1.279 96 c CA -0.684 55.616 56.329 -0.048 0.000 2.148 96 c CB 1.040 43.523 42.510 -0.045 0.000 2.584 96 c HN 0.158 nan 8.230 nan 0.000 0.579 97 D N -0.001 120.340 120.400 -0.097 0.000 2.144 97 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 97 D C 1.590 177.775 176.300 -0.191 0.000 0.978 97 D CA 1.573 55.496 54.000 -0.129 0.000 0.833 97 D CB 0.313 41.027 40.800 -0.142 0.000 0.961 97 D HN 0.720 nan 8.370 nan 0.000 0.470 98 Q N -1.463 118.181 119.800 -0.260 0.000 3.016 98 Q HA 0.241 4.581 4.340 -0.000 0.000 0.209 98 Q C -0.414 175.440 176.000 -0.243 0.000 1.139 98 Q CA -0.683 54.876 55.803 -0.406 0.000 0.342 98 Q CB 0.227 28.470 28.738 -0.826 0.000 5.522 98 Q HN -0.024 nan 8.270 nan 0.000 0.305 99 F N 1.074 120.960 119.950 -0.107 0.000 2.484 99 F HA 0.277 4.804 4.527 0.001 0.000 0.360 99 F C 0.226 175.924 175.800 -0.169 0.000 1.101 99 F CA -1.228 56.688 58.000 -0.141 0.000 1.251 99 F CB 0.440 39.397 39.000 -0.071 0.000 1.132 99 F HN 0.227 nan 8.300 nan 0.000 0.570 100 c N 3.866 122.408 118.600 -0.096 0.000 2.455 100 c HA 0.769 5.339 4.570 -0.000 0.000 0.320 100 c C -0.775 173.065 174.090 -0.415 0.000 1.226 100 c CA -0.422 55.819 56.329 -0.147 0.000 1.569 100 c CB 0.025 42.483 42.510 -0.085 0.000 2.200 100 c HN 0.911 nan 8.230 nan 0.000 0.491 101 H N 1.556 120.654 119.070 0.047 0.000 2.851 101 H HA 0.407 4.962 4.556 -0.001 0.000 0.372 101 H C -1.058 174.281 175.328 0.018 0.000 1.158 101 H CA -0.480 55.583 56.048 0.025 0.000 1.159 101 H CB 1.347 31.120 29.762 0.018 0.000 1.757 101 H HN 0.594 nan 8.280 nan 0.000 0.546 102 E N 1.638 121.919 120.200 0.135 0.000 1.993 102 E HA 0.146 4.496 4.350 -0.000 0.000 0.271 102 E C -0.687 175.954 176.600 0.068 0.000 1.008 102 E CA -0.327 56.119 56.400 0.076 0.000 0.814 102 E CB 1.103 30.832 29.700 0.048 0.000 1.098 102 E HN 0.403 nan 8.360 nan 0.000 0.407 103 E N 2.549 122.784 120.200 0.059 0.000 2.212 103 E HA 0.109 4.459 4.350 -0.000 0.000 0.268 103 E C -0.608 176.005 176.600 0.021 0.000 0.902 103 E CA -0.556 55.864 56.400 0.033 0.000 0.779 103 E CB 0.766 30.482 29.700 0.027 0.000 1.172 103 E HN 0.317 nan 8.360 nan 0.000 0.409 104 Q N 2.643 122.450 119.800 0.012 0.000 2.416 104 Q HA -0.297 4.043 4.340 -0.000 0.000 0.319 104 Q C -0.754 175.253 176.000 0.012 0.000 1.318 104 Q CA 0.842 56.651 55.803 0.009 0.000 0.915 104 Q CB -1.632 27.111 28.738 0.008 0.000 1.184 104 Q HN 0.750 nan 8.270 nan 0.000 0.444 105 N N -1.466 117.242 118.700 0.014 0.000 2.721 105 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 105 N C -0.972 174.548 175.510 0.017 0.000 1.072 105 N CA 1.407 54.466 53.050 0.015 0.000 0.710 105 N CB -0.798 37.696 38.487 0.011 0.000 0.993 105 N HN 0.466 nan 8.380 nan 0.000 0.547 106 S N -1.289 114.424 115.700 0.022 0.000 2.536 106 S HA 0.559 5.029 4.470 -0.000 0.000 0.271 106 S C -0.485 174.135 174.600 0.034 0.000 1.134 106 S CA -0.787 57.427 58.200 0.023 0.000 0.897 106 S CB 1.447 64.659 63.200 0.019 0.000 1.094 106 S HN 0.093 nan 8.310 nan 0.000 0.473 107 V N 4.309 124.241 119.914 0.030 0.000 2.529 107 V HA 0.318 4.437 4.120 -0.000 0.000 0.292 107 V C -0.208 175.913 176.094 0.045 0.000 1.028 107 V CA 0.173 62.496 62.300 0.038 0.000 1.074 107 V CB 0.990 32.827 31.823 0.023 0.000 0.958 107 V HN 0.676 nan 8.190 nan 0.000 0.481 108 V N 5.128 125.084 119.914 0.070 0.000 2.531 108 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 108 V C -0.035 176.117 176.094 0.096 0.000 1.034 108 V CA -0.653 61.694 62.300 0.078 0.000 0.865 108 V CB 1.749 33.625 31.823 0.089 0.000 0.995 108 V HN 0.981 nan 8.190 nan 0.000 0.424 109 c N 3.598 122.238 118.600 0.067 0.000 2.382 109 c HA 0.902 5.472 4.570 -0.000 0.000 0.363 109 c C 0.790 174.935 174.090 0.092 0.000 1.213 109 c CA -0.281 56.084 56.329 0.059 0.000 2.363 109 c CB 0.907 43.423 42.510 0.010 0.000 2.397 109 c HN 1.071 nan 8.230 nan 0.000 0.573 110 S N -0.154 115.609 115.700 0.105 0.000 2.688 110 S HA 0.814 5.284 4.470 -0.000 0.000 0.275 110 S C -1.261 173.309 174.600 -0.051 0.000 1.175 110 S CA -0.659 57.615 58.200 0.124 0.000 0.818 110 S CB 0.784 64.153 63.200 0.281 0.000 1.157 110 S HN 0.833 nan 8.310 nan 0.000 0.482 111 c N 0.702 119.272 118.600 -0.050 0.000 2.994 111 c HA 0.952 5.522 4.570 -0.000 0.000 0.304 111 c C 0.869 174.875 174.090 -0.140 0.000 1.273 111 c CA -0.441 55.686 56.329 -0.336 0.000 1.537 111 c CB 1.124 43.538 42.510 -0.159 0.000 2.001 111 c HN 1.256 nan 8.230 nan 0.000 0.471 112 A N 1.168 123.815 122.820 -0.288 0.000 2.386 112 A HA 0.512 4.832 4.320 -0.000 0.000 0.246 112 A C 0.422 178.140 177.584 0.225 0.000 1.089 112 A CA -0.062 52.048 52.037 0.121 0.000 0.790 112 A CB 0.141 19.190 19.000 0.082 0.000 1.042 112 A HN 0.931 nan 8.150 nan 0.000 0.497 113 R N -0.138 120.494 120.500 0.219 0.000 2.538 113 R HA 0.301 4.641 4.340 -0.000 0.000 0.282 113 R C 1.129 177.543 176.300 0.190 0.000 1.009 113 R CA 1.505 57.709 56.100 0.173 0.000 1.063 113 R CB -0.227 30.149 30.300 0.127 0.000 0.945 113 R HN 1.757 nan 8.270 nan 0.000 0.414 114 G N 2.317 111.185 108.800 0.112 0.000 2.176 114 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 114 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 114 G C -0.889 173.908 174.900 -0.173 0.000 0.986 114 G CA 0.010 45.096 45.100 -0.023 0.000 0.643 114 G HN 0.577 nan 8.290 nan 0.000 0.522 115 Y N -0.033 120.263 120.300 -0.007 0.000 2.545 115 Y HA 0.697 5.247 4.550 -0.001 0.000 0.348 115 Y C 0.346 176.236 175.900 -0.017 0.000 1.002 115 Y CA -0.588 57.497 58.100 -0.025 0.000 1.039 115 Y CB 2.279 40.705 38.460 -0.056 0.000 1.271 115 Y HN 0.064 nan 8.280 nan 0.000 0.467 116 T N 3.163 117.800 114.554 0.139 0.000 2.829 116 T HA 0.362 4.712 4.350 -0.000 0.000 0.280 116 T C -1.051 173.689 174.700 0.068 0.000 0.999 116 T CA -0.637 61.511 62.100 0.081 0.000 0.983 116 T CB 1.196 70.090 68.868 0.043 0.000 0.968 116 T HN 0.426 nan 8.240 nan 0.000 0.446 117 L N 3.799 125.050 121.223 0.047 0.000 2.455 117 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 117 L C 0.695 177.579 176.870 0.022 0.000 1.174 117 L CA 0.096 54.951 54.840 0.025 0.000 0.869 117 L CB -0.237 41.836 42.059 0.023 0.000 1.130 117 L HN 0.831 nan 8.230 nan 0.000 0.474 118 A N 3.798 126.628 122.820 0.015 0.000 2.409 118 A HA 0.113 4.432 4.320 -0.000 0.000 0.246 118 A C 1.002 178.592 177.584 0.010 0.000 1.099 118 A CA 0.114 52.158 52.037 0.012 0.000 0.789 118 A CB 0.006 19.011 19.000 0.007 0.000 1.053 118 A HN 0.869 nan 8.150 nan 0.000 0.503 119 D N 0.482 120.887 120.400 0.008 0.000 2.178 119 D HA -0.163 4.476 4.640 -0.000 0.000 0.201 119 D C 1.449 177.753 176.300 0.006 0.000 0.980 119 D CA 1.762 55.767 54.000 0.007 0.000 0.842 119 D CB -0.213 40.590 40.800 0.005 0.000 0.948 119 D HN 0.737 nan 8.370 nan 0.000 0.472 120 N N 0.318 119.020 118.700 0.004 0.000 2.550 120 N HA -0.050 4.690 4.740 -0.000 0.000 0.186 120 N C 1.403 176.915 175.510 0.003 0.000 1.110 120 N CA 1.201 54.253 53.050 0.002 0.000 0.912 120 N CB -0.299 38.188 38.487 -0.000 0.000 0.968 120 N HN 0.174 nan 8.380 nan 0.000 0.448 121 G N -0.070 108.733 108.800 0.005 0.000 2.155 121 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.257 121 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.257 121 G C 0.908 175.809 174.900 0.001 0.000 0.983 121 G CA 0.822 45.926 45.100 0.007 0.000 0.676 121 G HN 0.442 nan 8.290 nan 0.000 0.528 122 K N -0.627 119.768 120.400 -0.007 0.000 2.412 122 K HA 0.529 4.849 4.320 -0.000 0.000 0.201 122 K C 1.439 178.019 176.600 -0.033 0.000 1.275 122 K CA 0.846 57.122 56.287 -0.018 0.000 0.910 122 K CB -0.267 32.224 32.500 -0.016 0.000 1.346 122 K HN 0.770 nan 8.250 nan 0.000 0.490 123 A N 1.368 124.174 122.820 -0.024 0.000 2.332 123 A HA 0.369 4.689 4.320 -0.000 0.000 0.258 123 A C -0.195 177.372 177.584 -0.028 0.000 1.087 123 A CA -0.212 51.808 52.037 -0.028 0.000 0.802 123 A CB 0.280 19.273 19.000 -0.011 0.000 1.042 123 A HN 0.367 nan 8.150 nan 0.000 0.489 124 c N 2.512 121.091 118.600 -0.035 0.000 2.298 124 c HA 0.533 5.103 4.570 -0.000 0.000 0.323 124 c C -0.309 173.874 174.090 0.155 0.000 1.284 124 c CA -0.588 55.743 56.329 0.003 0.000 1.577 124 c CB -0.249 42.140 42.510 -0.202 0.000 2.249 124 c HN 0.576 nan 8.230 nan 0.000 0.497 125 I N 5.336 126.009 120.570 0.172 0.000 2.339 125 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 125 I C -2.225 173.933 176.117 0.069 0.000 0.994 125 I CA -2.960 58.409 61.300 0.116 0.000 1.191 125 I CB 1.015 39.041 38.000 0.043 0.000 1.343 125 I HN 0.261 nan 8.210 nan 0.000 0.458 126 P HA 0.106 nan 4.420 nan 0.000 0.268 126 P C 0.877 178.048 177.300 -0.214 0.000 1.205 126 P CA 0.106 62.972 63.100 -0.391 0.000 0.771 126 P CB 0.509 31.994 31.700 -0.358 0.000 0.858 127 T N -0.756 113.664 114.554 -0.222 0.000 3.069 127 T HA 0.395 4.744 4.350 -0.000 0.000 0.252 127 T C 0.734 175.366 174.700 -0.113 0.000 1.053 127 T CA -0.030 61.998 62.100 -0.120 0.000 0.964 127 T CB -0.211 68.612 68.868 -0.075 0.000 1.005 127 T HN 0.472 nan 8.240 nan 0.000 0.532 128 G N 1.412 110.119 108.800 -0.156 0.000 2.708 128 G HA2 0.583 4.542 3.960 -0.000 0.000 0.289 128 G HA3 0.583 4.542 3.960 -0.000 0.000 0.289 128 G C -2.307 172.489 174.900 -0.173 0.000 1.416 128 G CA -1.339 43.689 45.100 -0.120 0.000 0.829 128 G HN -0.120 nan 8.290 nan 0.000 0.480 129 P HA 0.077 nan 4.420 nan 0.000 0.231 129 P C -0.571 176.309 177.300 -0.699 0.000 1.168 129 P CA 0.749 63.605 63.100 -0.406 0.000 0.779 129 P CB 0.249 31.707 31.700 -0.403 0.000 0.844 130 Y N 1.491 121.752 120.300 -0.066 0.000 2.495 130 Y HA 0.332 4.882 4.550 -0.000 0.000 0.362 130 Y C -1.886 173.971 175.900 -0.073 0.000 0.956 130 Y CA -2.696 55.372 58.100 -0.053 0.000 1.127 130 Y CB -0.027 38.415 38.460 -0.030 0.000 1.173 130 Y HN 0.007 nan 8.280 nan 0.000 0.639 131 P HA 0.074 nan 4.420 nan 0.000 0.271 131 P C 0.279 177.599 177.300 0.033 0.000 1.218 131 P CA -0.252 62.745 63.100 -0.172 0.000 0.780 131 P CB 0.912 32.277 31.700 -0.560 0.000 0.901 132 C N 0.155 119.525 119.300 0.117 0.000 2.641 132 C HA 0.468 4.927 4.460 -0.000 0.000 0.412 132 C C 1.657 176.777 174.990 0.216 0.000 1.312 132 C CA 0.470 59.593 59.018 0.175 0.000 1.838 132 C CB -1.244 26.607 27.740 0.184 0.000 2.682 132 C HN 1.047 nan 8.230 nan 0.000 0.627 133 G N 2.041 110.926 108.800 0.141 0.000 2.184 133 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.264 133 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.264 133 G C -0.085 174.879 174.900 0.106 0.000 0.975 133 G CA 0.532 45.699 45.100 0.112 0.000 0.642 133 G HN 0.885 nan 8.290 nan 0.000 0.536 134 K N 1.035 121.509 120.400 0.123 0.000 2.183 134 K HA 0.414 4.734 4.320 -0.000 0.000 0.274 134 K C 0.734 177.383 176.600 0.082 0.000 1.009 134 K CA -0.458 55.885 56.287 0.094 0.000 0.888 134 K CB 1.238 33.789 32.500 0.086 0.000 1.078 134 K HN 0.530 nan 8.250 nan 0.000 0.459 135 Q N 0.641 120.479 119.800 0.063 0.000 2.395 135 Q HA 0.033 4.373 4.340 -0.000 0.000 0.271 135 Q C 0.132 176.176 176.000 0.072 0.000 1.026 135 Q CA 0.351 56.190 55.803 0.060 0.000 0.900 135 Q CB 0.350 29.114 28.738 0.042 0.000 1.266 135 Q HN 0.549 nan 8.270 nan 0.000 0.430 136 T N 0.124 114.733 114.554 0.091 0.000 3.364 136 T HA 0.338 4.687 4.350 -0.000 0.000 0.323 136 T C 0.610 175.357 174.700 0.077 0.000 1.323 136 T CA -0.318 61.857 62.100 0.125 0.000 1.073 136 T CB -0.207 68.783 68.868 0.203 0.000 1.150 136 T HN 0.481 nan 8.240 nan 0.000 0.727 137 L N 0.640 121.891 121.223 0.046 0.000 2.425 137 L HA 0.351 4.691 4.340 -0.000 0.000 0.215 137 L C 1.523 178.405 176.870 0.020 0.000 1.065 137 L CA 0.074 54.931 54.840 0.029 0.000 0.842 137 L CB 0.074 42.144 42.059 0.019 0.000 1.033 137 L HN 0.575 nan 8.230 nan 0.000 0.474 138 E N 3.109 123.313 120.200 0.007 0.000 2.129 138 E HA 0.082 4.431 4.350 -0.000 0.000 0.283 138 E C -0.208 176.399 176.600 0.012 0.000 1.080 138 E CA -0.650 55.748 56.400 -0.003 0.000 0.867 138 E CB 0.694 30.376 29.700 -0.030 0.000 1.056 138 E HN 0.189 nan 8.360 nan 0.000 0.404 139 R N 4.348 124.861 120.500 0.022 0.000 2.537 139 R HA 0.190 4.530 4.340 -0.000 0.000 0.280 139 R C -0.268 176.047 176.300 0.025 0.000 1.058 139 R CA -0.132 55.990 56.100 0.037 0.000 1.057 139 R CB 0.830 31.148 30.300 0.030 0.000 0.973 139 R HN 0.427 nan 8.270 nan 0.000 0.438 140 R N 0.000 120.527 120.500 0.045 0.000 2.786 140 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 140 R CA 0.000 56.116 56.100 0.026 0.000 0.921 140 R CB 0.000 30.322 30.300 0.037 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535