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 2fzz_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLCSLDNGDC DQFCHEEQNS VVCSCARGYT LADNGKACIP TGPYPCGKQT DATA SEQUENCE LE 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 0.000 176.601 176.600 0.002 0.000 0.988 87 K CA 0.000 56.288 56.287 0.001 0.000 0.838 87 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 88 L N 0.620 121.843 121.223 -0.001 0.000 6.079 88 L HA -0.416 3.924 4.340 -0.000 0.000 0.053 88 L C 1.786 178.656 176.870 -0.001 0.000 2.483 88 L CA 2.393 57.231 54.840 -0.003 0.000 1.581 88 L CB -1.951 40.107 42.059 -0.001 0.000 2.843 88 L HN 0.513 nan 8.230 nan 0.000 1.020 89 C N -0.583 118.719 119.300 0.004 0.000 2.419 89 C HA -0.095 4.365 4.460 -0.000 0.000 0.281 89 C C 2.574 177.572 174.990 0.013 0.000 1.336 89 C CA 1.258 60.283 59.018 0.012 0.000 1.770 89 C CB -1.080 26.676 27.740 0.027 0.000 1.929 89 C HN 0.676 nan 8.230 nan 0.000 0.509 90 S N -0.024 115.683 115.700 0.010 0.000 2.489 90 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 90 S C 0.461 175.065 174.600 0.006 0.000 0.995 90 S CA 0.277 58.482 58.200 0.009 0.000 0.934 90 S CB -0.181 63.024 63.200 0.008 0.000 0.771 90 S HN 0.505 nan 8.310 nan 0.000 0.522 91 L N 2.988 124.213 121.223 0.003 0.000 2.282 91 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 91 L C -0.292 176.577 176.870 -0.001 0.000 1.075 91 L CA -0.021 54.819 54.840 0.000 0.000 0.839 91 L CB -0.353 41.706 42.059 -0.001 0.000 1.219 91 L HN -0.011 nan 8.230 nan 0.000 0.434 92 D N 3.634 124.033 120.400 -0.001 0.000 2.701 92 D HA -0.302 4.338 4.640 -0.000 0.000 0.235 92 D C 0.744 177.042 176.300 -0.003 0.000 1.155 92 D CA 1.415 55.413 54.000 -0.003 0.000 0.649 92 D CB -1.026 39.771 40.800 -0.005 0.000 1.050 92 D HN 0.970 nan 8.370 nan 0.000 0.425 93 N N -0.970 117.731 118.700 0.002 0.000 2.714 93 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 93 N C 0.896 176.405 175.510 -0.001 0.000 1.117 93 N CA 2.309 55.362 53.050 0.006 0.000 0.719 93 N CB -1.265 37.224 38.487 0.004 0.000 1.081 93 N HN 1.131 nan 8.380 nan 0.000 0.557 94 G N -0.085 108.712 108.800 -0.005 0.000 2.233 94 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.270 94 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.270 94 G C 0.475 175.364 174.900 -0.018 0.000 1.011 94 G CA 1.076 46.169 45.100 -0.013 0.000 0.762 94 G HN 0.969 nan 8.290 nan 0.000 0.511 95 D N -3.003 117.387 120.400 -0.017 0.000 3.046 95 D HA -0.212 4.428 4.640 -0.000 0.000 0.210 95 D C 1.005 177.287 176.300 -0.030 0.000 1.124 95 D CA 1.345 55.332 54.000 -0.022 0.000 0.986 95 D CB -1.732 39.056 40.800 -0.020 0.000 1.118 95 D HN 0.899 nan 8.370 nan 0.000 0.416 96 C N 0.248 119.530 119.300 -0.031 0.000 2.652 96 C HA 0.176 4.636 4.460 -0.000 0.000 0.412 96 C C 1.985 176.938 174.990 -0.062 0.000 1.294 96 C CA -0.651 58.340 59.018 -0.045 0.000 2.127 96 C CB 0.721 28.441 27.740 -0.034 0.000 2.691 96 C HN 0.232 nan 8.230 nan 0.000 0.615 97 D N -0.285 120.059 120.400 -0.092 0.000 2.117 97 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 97 D C 1.622 177.817 176.300 -0.176 0.000 0.982 97 D CA 1.551 55.474 54.000 -0.128 0.000 0.828 97 D CB 0.274 40.981 40.800 -0.156 0.000 0.967 97 D HN 0.727 nan 8.370 nan 0.000 0.464 98 Q N -1.556 118.110 119.800 -0.223 0.000 2.623 98 Q HA 0.226 4.566 4.340 -0.000 0.000 0.204 98 Q C -0.425 175.499 176.000 -0.127 0.000 0.942 98 Q CA -0.690 54.920 55.803 -0.321 0.000 0.459 98 Q CB 0.293 28.596 28.738 -0.725 0.000 4.000 98 Q HN -0.035 nan 8.270 nan 0.000 0.282 99 F N 1.152 121.086 119.950 -0.027 0.000 2.484 99 F HA 0.270 4.797 4.527 -0.000 0.000 0.360 99 F C 0.188 176.007 175.800 0.032 0.000 1.101 99 F CA -1.218 56.794 58.000 0.021 0.000 1.251 99 F CB 0.506 39.538 39.000 0.054 0.000 1.132 99 F HN 0.235 nan 8.300 nan 0.000 0.570 100 C N 5.990 125.442 119.300 0.254 0.000 2.482 100 C HA 0.698 5.158 4.460 -0.000 0.000 0.317 100 C C -0.833 174.265 174.990 0.180 0.000 1.197 100 C CA -0.203 58.890 59.018 0.124 0.000 1.432 100 C CB 0.202 27.979 27.740 0.061 0.000 2.062 100 C HN 0.977 nan 8.230 nan 0.000 0.471 101 H N 2.045 121.142 119.070 0.046 0.000 3.008 101 H HA 0.557 5.113 4.556 0.000 0.000 0.354 101 H C -1.534 173.805 175.328 0.019 0.000 1.252 101 H CA -0.736 55.327 56.048 0.024 0.000 1.117 101 H CB 1.164 30.934 29.762 0.014 0.000 1.857 101 H HN 0.647 nan 8.280 nan 0.000 0.547 102 E N 1.264 121.524 120.200 0.100 0.000 2.134 102 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 102 E C -0.822 175.822 176.600 0.072 0.000 0.959 102 E CA -0.499 55.920 56.400 0.032 0.000 0.783 102 E CB 1.900 31.620 29.700 0.033 0.000 1.095 102 E HN 0.427 nan 8.360 nan 0.000 0.399 103 E N 2.700 122.919 120.200 0.031 0.000 2.158 103 E HA 0.103 4.453 4.350 -0.000 0.000 0.271 103 E C -0.643 175.971 176.600 0.024 0.000 0.911 103 E CA -0.513 55.918 56.400 0.052 0.000 0.767 103 E CB 1.256 30.990 29.700 0.056 0.000 1.120 103 E HN 0.408 nan 8.360 nan 0.000 0.405 104 Q N 2.515 122.331 119.800 0.026 0.000 2.416 104 Q HA -0.321 4.019 4.340 -0.000 0.000 0.319 104 Q C -0.286 175.720 176.000 0.009 0.000 1.318 104 Q CA 0.641 56.453 55.803 0.016 0.000 0.915 104 Q CB -1.279 27.467 28.738 0.013 0.000 1.184 104 Q HN 0.760 nan 8.270 nan 0.000 0.444 105 N N -1.371 117.335 118.700 0.010 0.000 2.829 105 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 105 N C -1.281 174.229 175.510 -0.001 0.000 1.090 105 N CA 1.324 54.377 53.050 0.005 0.000 0.781 105 N CB -0.658 37.832 38.487 0.004 0.000 1.124 105 N HN 0.501 nan 8.380 nan 0.000 0.559 106 S N -1.603 114.093 115.700 -0.007 0.000 2.595 106 S HA 0.692 5.162 4.470 -0.000 0.000 0.281 106 S C -0.477 174.100 174.600 -0.038 0.000 1.117 106 S CA -0.445 57.744 58.200 -0.018 0.000 0.873 106 S CB 1.607 64.796 63.200 -0.018 0.000 1.108 106 S HN 0.119 nan 8.310 nan 0.000 0.477 107 V N 3.453 123.339 119.914 -0.046 0.000 2.521 107 V HA 0.324 4.444 4.120 -0.000 0.000 0.286 107 V C -0.309 175.713 176.094 -0.120 0.000 1.034 107 V CA -0.077 62.178 62.300 -0.075 0.000 1.045 107 V CB 0.984 32.775 31.823 -0.053 0.000 0.974 107 V HN 0.641 nan 8.190 nan 0.000 0.480 108 V N 5.026 124.800 119.914 -0.233 0.000 2.409 108 V HA 0.369 4.489 4.120 -0.000 0.000 0.291 108 V C 0.015 175.927 176.094 -0.303 0.000 1.020 108 V CA -0.578 61.541 62.300 -0.302 0.000 0.848 108 V CB 1.546 33.084 31.823 -0.474 0.000 0.990 108 V HN 0.982 nan 8.190 nan 0.000 0.430 109 C N 3.885 123.105 119.300 -0.134 0.000 2.364 109 C HA 0.912 5.372 4.460 -0.000 0.000 0.356 109 C C 0.728 175.726 174.990 0.014 0.000 1.201 109 C CA -0.335 58.653 59.018 -0.051 0.000 2.227 109 C CB 0.905 28.619 27.740 -0.043 0.000 2.387 109 C HN 1.058 nan 8.230 nan 0.000 0.546 110 S N 0.149 115.901 115.700 0.088 0.000 2.688 110 S HA 0.821 5.291 4.470 -0.000 0.000 0.275 110 S C -1.185 173.409 174.600 -0.010 0.000 1.175 110 S CA -0.669 57.608 58.200 0.128 0.000 0.818 110 S CB 0.682 64.056 63.200 0.290 0.000 1.157 110 S HN 0.846 nan 8.310 nan 0.000 0.482 111 C N 0.850 120.133 119.300 -0.028 0.000 2.889 111 C HA 0.966 5.426 4.460 -0.000 0.000 0.307 111 C C 0.941 175.843 174.990 -0.147 0.000 1.251 111 C CA -0.554 58.275 59.018 -0.316 0.000 1.593 111 C CB 0.891 28.548 27.740 -0.140 0.000 2.104 111 C HN 1.254 nan 8.230 nan 0.000 0.476 112 A N 1.131 123.755 122.820 -0.327 0.000 2.386 112 A HA 0.511 4.831 4.320 -0.000 0.000 0.246 112 A C 0.184 177.929 177.584 0.267 0.000 1.089 112 A CA -0.103 52.015 52.037 0.135 0.000 0.790 112 A CB 0.094 19.148 19.000 0.089 0.000 1.042 112 A HN 0.906 nan 8.150 nan 0.000 0.497 113 R N 0.174 120.820 120.500 0.244 0.000 2.585 113 R HA 0.396 4.736 4.340 -0.000 0.000 0.275 113 R C 1.263 177.654 176.300 0.151 0.000 1.018 113 R CA 1.102 57.306 56.100 0.172 0.000 1.072 113 R CB -0.061 30.314 30.300 0.125 0.000 0.953 113 R HN 1.655 nan 8.270 nan 0.000 0.419 114 G N 0.303 109.143 108.800 0.067 0.000 2.195 114 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 114 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 114 G C -0.541 174.226 174.900 -0.222 0.000 0.984 114 G CA -0.314 44.741 45.100 -0.075 0.000 0.633 114 G HN 0.510 nan 8.290 nan 0.000 0.525 115 Y N 0.378 120.674 120.300 -0.006 0.000 2.549 115 Y HA 0.703 5.253 4.550 -0.000 0.000 0.339 115 Y C 0.598 176.489 175.900 -0.014 0.000 1.053 115 Y CA -0.424 57.662 58.100 -0.024 0.000 1.105 115 Y CB 2.295 40.721 38.460 -0.057 0.000 1.258 115 Y HN 0.044 nan 8.280 nan 0.000 0.478 116 T N 2.932 117.574 114.554 0.147 0.000 2.841 116 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 116 T C -1.154 173.587 174.700 0.068 0.000 1.000 116 T CA -0.666 61.484 62.100 0.082 0.000 0.977 116 T CB 1.212 70.107 68.868 0.045 0.000 0.979 116 T HN 0.362 nan 8.240 nan 0.000 0.446 117 L N 3.779 125.029 121.223 0.045 0.000 2.462 117 L HA 0.539 4.879 4.340 -0.000 0.000 0.272 117 L C 0.711 177.592 176.870 0.018 0.000 1.166 117 L CA 0.168 55.022 54.840 0.022 0.000 0.880 117 L CB -0.355 41.716 42.059 0.019 0.000 1.142 117 L HN 0.848 nan 8.230 nan 0.000 0.473 118 A N 3.796 126.622 122.820 0.010 0.000 2.325 118 A HA 0.148 4.468 4.320 -0.000 0.000 0.260 118 A C 0.960 178.546 177.584 0.003 0.000 1.133 118 A CA 0.123 52.164 52.037 0.007 0.000 0.801 118 A CB -0.011 18.990 19.000 0.002 0.000 1.092 118 A HN 0.847 nan 8.150 nan 0.000 0.504 119 D N -0.170 120.231 120.400 0.002 0.000 2.219 119 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 119 D C 1.363 177.661 176.300 -0.003 0.000 0.970 119 D CA 1.689 55.690 54.000 0.000 0.000 0.851 119 D CB -0.186 40.614 40.800 0.000 0.000 0.943 119 D HN 0.687 nan 8.370 nan 0.000 0.488 120 N N -0.109 118.587 118.700 -0.005 0.000 2.521 120 N HA 0.008 4.748 4.740 -0.000 0.000 0.188 120 N C 1.319 176.822 175.510 -0.012 0.000 1.146 120 N CA 0.937 53.982 53.050 -0.009 0.000 0.893 120 N CB -0.329 38.152 38.487 -0.010 0.000 0.975 120 N HN 0.090 nan 8.380 nan 0.000 0.451 121 G N -0.340 108.454 108.800 -0.010 0.000 2.179 121 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 121 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 121 G C 0.654 175.540 174.900 -0.023 0.000 1.010 121 G CA 0.952 46.044 45.100 -0.014 0.000 0.736 121 G HN 0.547 nan 8.290 nan 0.000 0.513 122 K N -0.970 119.414 120.400 -0.025 0.000 2.585 122 K HA 0.536 4.856 4.320 -0.000 0.000 0.198 122 K C 1.405 177.978 176.600 -0.046 0.000 1.403 122 K CA 0.352 56.618 56.287 -0.035 0.000 1.021 122 K CB 0.478 32.959 32.500 -0.031 0.000 1.558 122 K HN 0.557 nan 8.250 nan 0.000 0.524 123 A N 1.161 123.960 122.820 -0.036 0.000 2.351 123 A HA 0.376 4.696 4.320 -0.000 0.000 0.257 123 A C -0.269 177.291 177.584 -0.040 0.000 1.087 123 A CA -0.182 51.830 52.037 -0.040 0.000 0.798 123 A CB 0.235 19.223 19.000 -0.021 0.000 1.033 123 A HN 0.404 nan 8.150 nan 0.000 0.488 124 C N 2.495 121.762 119.300 -0.055 0.000 2.345 124 C HA 0.571 5.031 4.460 -0.000 0.000 0.323 124 C C -0.332 174.735 174.990 0.129 0.000 1.276 124 C CA -0.616 58.387 59.018 -0.025 0.000 1.543 124 C CB -0.113 27.479 27.740 -0.247 0.000 2.211 124 C HN 0.588 nan 8.230 nan 0.000 0.493 125 I N 5.790 126.468 120.570 0.181 0.000 2.362 125 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 125 I C -2.045 174.142 176.117 0.117 0.000 0.994 125 I CA -2.891 58.494 61.300 0.142 0.000 1.158 125 I CB 1.483 39.516 38.000 0.054 0.000 1.315 125 I HN 0.358 nan 8.210 nan 0.000 0.451 126 P HA 0.117 nan 4.420 nan 0.000 0.271 126 P C 0.684 177.874 177.300 -0.183 0.000 1.216 126 P CA 0.026 62.937 63.100 -0.315 0.000 0.776 126 P CB 0.676 32.190 31.700 -0.309 0.000 0.881 127 T N -0.478 113.955 114.554 -0.202 0.000 3.044 127 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 127 T C 0.890 175.529 174.700 -0.102 0.000 1.081 127 T CA 0.266 62.299 62.100 -0.111 0.000 1.040 127 T CB -0.161 68.661 68.868 -0.077 0.000 0.962 127 T HN 0.505 nan 8.240 nan 0.000 0.506 128 G N 1.331 110.049 108.800 -0.136 0.000 2.949 128 G HA2 0.583 4.543 3.960 -0.000 0.000 0.285 128 G HA3 0.583 4.543 3.960 -0.000 0.000 0.285 128 G C -2.048 172.765 174.900 -0.145 0.000 1.395 128 G CA -1.269 43.770 45.100 -0.101 0.000 0.901 128 G HN -0.069 nan 8.290 nan 0.000 0.519 129 P HA 0.043 nan 4.420 nan 0.000 0.225 129 P C -0.583 176.319 177.300 -0.663 0.000 1.156 129 P CA 0.938 63.818 63.100 -0.366 0.000 0.787 129 P CB 0.213 31.722 31.700 -0.317 0.000 0.802 130 Y N 1.294 121.558 120.300 -0.061 0.000 2.511 130 Y HA 0.330 4.880 4.550 -0.000 0.000 0.356 130 Y C -1.947 173.907 175.900 -0.076 0.000 1.002 130 Y CA -2.569 55.501 58.100 -0.051 0.000 1.127 130 Y CB 0.173 38.615 38.460 -0.030 0.000 1.137 130 Y HN 0.007 nan 8.280 nan 0.000 0.652 131 P HA 0.104 nan 4.420 nan 0.000 0.272 131 P C 0.238 177.538 177.300 -0.001 0.000 1.223 131 P CA -0.274 62.711 63.100 -0.191 0.000 0.784 131 P CB 0.956 32.347 31.700 -0.514 0.000 0.923 132 C N -0.542 118.795 119.300 0.062 0.000 2.703 132 C HA 0.541 5.001 4.460 -0.000 0.000 0.411 132 C C 1.712 176.829 174.990 0.212 0.000 1.290 132 C CA 0.494 59.603 59.018 0.152 0.000 2.054 132 C CB -0.951 26.889 27.740 0.167 0.000 2.732 132 C HN 1.026 nan 8.230 nan 0.000 0.650 133 G N 1.507 110.392 108.800 0.142 0.000 2.184 133 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.264 133 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.264 133 G C -0.048 174.915 174.900 0.105 0.000 0.975 133 G CA 0.547 45.716 45.100 0.115 0.000 0.642 133 G HN 0.868 nan 8.290 nan 0.000 0.536 134 K N 1.288 121.759 120.400 0.119 0.000 2.211 134 K HA 0.366 4.686 4.320 -0.000 0.000 0.275 134 K C 0.707 177.355 176.600 0.081 0.000 1.024 134 K CA -0.419 55.923 56.287 0.092 0.000 0.887 134 K CB 1.219 33.771 32.500 0.085 0.000 1.084 134 K HN 0.542 nan 8.250 nan 0.000 0.463 135 Q N 1.031 120.868 119.800 0.062 0.000 2.361 135 Q HA 0.021 4.361 4.340 -0.000 0.000 0.276 135 Q C 0.134 176.176 176.000 0.069 0.000 1.022 135 Q CA 0.451 56.290 55.803 0.060 0.000 0.898 135 Q CB 0.247 29.010 28.738 0.042 0.000 1.246 135 Q HN 0.527 nan 8.270 nan 0.000 0.410 136 T N 0.109 114.717 114.554 0.090 0.000 2.749 136 T HA 0.407 4.757 4.350 -0.000 0.000 0.295 136 T C 0.568 175.313 174.700 0.075 0.000 0.936 136 T CA -0.560 61.611 62.100 0.119 0.000 1.060 136 T CB 0.533 69.529 68.868 0.213 0.000 0.904 136 T HN 0.494 nan 8.240 nan 0.000 0.500 137 L N 1.255 122.505 121.223 0.045 0.000 2.924 137 L HA 0.267 4.607 4.340 -0.000 0.000 0.172 137 L C 1.668 178.551 176.870 0.023 0.000 1.292 137 L CA -0.703 54.153 54.840 0.026 0.000 0.870 137 L CB -0.602 41.462 42.059 0.009 0.000 1.305 137 L HN 0.732 nan 8.230 nan 0.000 0.535 138 E N 0.000 120.199 120.200 -0.002 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 138 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440