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 1z6e_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 0.000 176.603 176.600 0.006 0.000 0.988 87 K CA 0.000 56.290 56.287 0.004 0.000 0.838 87 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 L N -0.818 120.409 121.223 0.007 0.000 6.032 88 L HA -0.508 3.832 4.340 0.000 0.000 0.053 88 L C 1.621 178.495 176.870 0.007 0.000 2.286 88 L CA 1.839 56.685 54.840 0.010 0.000 1.682 88 L CB -1.460 40.607 42.059 0.015 0.000 2.737 88 L HN 0.354 nan 8.230 nan 0.000 0.986 89 C N -0.212 119.093 119.300 0.009 0.000 2.409 89 C HA -0.107 4.354 4.460 0.000 0.000 0.288 89 C C 2.702 177.691 174.990 -0.001 0.000 1.395 89 C CA 1.178 60.198 59.018 0.002 0.000 1.792 89 C CB -1.173 26.567 27.740 0.000 0.000 1.847 89 C HN 0.622 nan 8.230 nan 0.000 0.534 90 S N -0.033 115.668 115.700 0.001 0.000 2.446 90 S HA 0.040 4.510 4.470 0.000 0.000 0.225 90 S C 0.576 175.176 174.600 -0.001 0.000 1.016 90 S CA 0.208 58.408 58.200 -0.000 0.000 0.943 90 S CB -0.163 63.038 63.200 0.001 0.000 0.786 90 S HN 0.515 nan 8.310 nan 0.000 0.508 91 L N 3.343 124.566 121.223 -0.000 0.000 2.334 91 L HA 0.318 4.658 4.340 0.000 0.000 0.286 91 L C -0.362 176.506 176.870 -0.003 0.000 1.108 91 L CA 0.056 54.895 54.840 -0.001 0.000 0.875 91 L CB -0.861 41.199 42.059 0.000 0.000 1.246 91 L HN 0.040 nan 8.230 nan 0.000 0.439 92 D N 3.496 123.893 120.400 -0.005 0.000 2.697 92 D HA -0.303 4.337 4.640 0.000 0.000 0.235 92 D C 0.739 177.032 176.300 -0.010 0.000 1.167 92 D CA 1.316 55.312 54.000 -0.008 0.000 0.656 92 D CB -1.022 39.774 40.800 -0.007 0.000 1.025 92 D HN 0.923 nan 8.370 nan 0.000 0.419 93 N N -0.614 118.080 118.700 -0.010 0.000 2.708 93 N HA -0.237 4.503 4.740 0.000 0.000 0.249 93 N C 1.044 176.547 175.510 -0.011 0.000 1.097 93 N CA 2.407 55.449 53.050 -0.013 0.000 0.710 93 N CB -1.202 37.273 38.487 -0.019 0.000 1.032 93 N HN 1.129 nan 8.380 nan 0.000 0.551 94 G N -0.413 108.383 108.800 -0.006 0.000 2.180 94 G HA2 -0.352 3.608 3.960 0.000 0.000 0.263 94 G HA3 -0.352 3.608 3.960 0.000 0.000 0.263 94 G C 0.506 175.404 174.900 -0.004 0.000 0.989 94 G CA 1.048 46.148 45.100 -0.001 0.000 0.692 94 G HN 0.980 nan 8.290 nan 0.000 0.526 95 D N -2.875 117.519 120.400 -0.010 0.000 3.006 95 D HA -0.194 4.446 4.640 0.000 0.000 0.205 95 D C 0.836 177.124 176.300 -0.020 0.000 1.075 95 D CA 1.233 55.225 54.000 -0.013 0.000 1.000 95 D CB -1.761 39.034 40.800 -0.008 0.000 1.097 95 D HN 0.880 nan 8.370 nan 0.000 0.426 96 c N 0.401 118.986 118.600 -0.024 0.000 2.605 96 c HA 0.258 4.828 4.570 0.000 0.000 0.404 96 c C 1.923 175.973 174.090 -0.066 0.000 1.284 96 c CA -0.707 55.598 56.329 -0.039 0.000 2.199 96 c CB 0.881 43.370 42.510 -0.034 0.000 2.647 96 c HN 0.211 nan 8.230 nan 0.000 0.604 97 D N -0.232 120.112 120.400 -0.094 0.000 2.149 97 D HA -0.032 4.608 4.640 0.000 0.000 0.201 97 D C 1.565 177.753 176.300 -0.187 0.000 0.972 97 D CA 1.481 55.405 54.000 -0.126 0.000 0.835 97 D CB 0.306 41.021 40.800 -0.142 0.000 0.966 97 D HN 0.721 nan 8.370 nan 0.000 0.476 98 Q N -1.421 118.233 119.800 -0.243 0.000 2.964 98 Q HA 0.241 4.581 4.340 0.000 0.000 0.209 98 Q C -0.425 175.462 176.000 -0.189 0.000 1.114 98 Q CA -0.713 54.876 55.803 -0.356 0.000 0.368 98 Q CB 0.254 28.541 28.738 -0.751 0.000 5.277 98 Q HN -0.045 nan 8.270 nan 0.000 0.295 99 F N 1.164 121.040 119.950 -0.124 0.000 2.529 99 F HA 0.222 4.749 4.527 0.000 0.000 0.365 99 F C 0.198 175.883 175.800 -0.191 0.000 1.102 99 F CA -1.177 56.721 58.000 -0.169 0.000 1.271 99 F CB 0.343 39.245 39.000 -0.164 0.000 1.120 99 F HN 0.226 nan 8.300 nan 0.000 0.579 100 C N 5.004 124.268 119.300 -0.060 0.000 2.441 100 C HA 0.607 5.067 4.460 0.000 0.000 0.318 100 C C -0.810 174.032 174.990 -0.247 0.000 1.222 100 C CA -0.368 58.592 59.018 -0.097 0.000 1.474 100 C CB 0.196 27.912 27.740 -0.039 0.000 2.125 100 C HN 0.770 nan 8.230 nan 0.000 0.479 101 H N 2.689 121.788 119.070 0.047 0.000 2.637 101 H HA 0.397 4.953 4.556 0.000 0.000 0.363 101 H C -0.900 174.439 175.328 0.018 0.000 1.131 101 H CA -0.326 55.737 56.048 0.025 0.000 1.183 101 H CB 1.911 31.687 29.762 0.024 0.000 1.637 101 H HN 0.665 nan 8.280 nan 0.000 0.531 102 E N 2.098 122.387 120.200 0.148 0.000 2.081 102 E HA 0.254 4.604 4.350 0.000 0.000 0.276 102 E C -0.678 175.960 176.600 0.062 0.000 0.950 102 E CA -0.346 56.102 56.400 0.080 0.000 0.776 102 E CB 1.298 31.029 29.700 0.052 0.000 1.094 102 E HN 0.460 nan 8.360 nan 0.000 0.402 103 E N 3.247 123.475 120.200 0.046 0.000 2.244 103 E HA 0.126 4.476 4.350 0.000 0.000 0.260 103 E C -0.868 175.742 176.600 0.017 0.000 0.884 103 E CA -0.728 55.686 56.400 0.023 0.000 0.777 103 E CB 1.385 31.093 29.700 0.013 0.000 1.197 103 E HN 0.271 nan 8.360 nan 0.000 0.416 104 Q N 2.130 121.937 119.800 0.012 0.000 2.459 104 Q HA -0.238 4.102 4.340 0.000 0.000 0.322 104 Q C -0.602 175.405 176.000 0.012 0.000 1.427 104 Q CA 0.649 56.458 55.803 0.009 0.000 0.861 104 Q CB -1.925 26.817 28.738 0.007 0.000 1.137 104 Q HN 0.892 nan 8.270 nan 0.000 0.394 105 N N -1.539 117.169 118.700 0.014 0.000 2.661 105 N HA -0.213 4.528 4.740 0.000 0.000 0.249 105 N C -0.474 175.046 175.510 0.016 0.000 1.142 105 N CA 1.487 54.546 53.050 0.014 0.000 0.727 105 N CB -0.434 38.059 38.487 0.010 0.000 1.099 105 N HN 0.476 nan 8.380 nan 0.000 0.558 106 S N -0.935 114.777 115.700 0.020 0.000 2.536 106 S HA 0.668 5.138 4.470 0.000 0.000 0.298 106 S C -0.224 174.395 174.600 0.033 0.000 1.083 106 S CA -0.771 57.442 58.200 0.022 0.000 0.995 106 S CB 1.445 64.657 63.200 0.020 0.000 1.058 106 S HN 0.035 nan 8.310 nan 0.000 0.488 107 V N 3.953 123.886 119.914 0.032 0.000 2.546 107 V HA 0.469 4.589 4.120 0.000 0.000 0.284 107 V C -0.484 175.642 176.094 0.052 0.000 1.050 107 V CA -0.280 62.045 62.300 0.041 0.000 0.981 107 V CB 1.489 33.328 31.823 0.028 0.000 0.990 107 V HN 0.697 nan 8.190 nan 0.000 0.474 108 V N 4.397 124.361 119.914 0.083 0.000 2.443 108 V HA 0.352 4.472 4.120 0.000 0.000 0.293 108 V C -0.122 176.043 176.094 0.120 0.000 1.021 108 V CA -0.603 61.756 62.300 0.098 0.000 0.848 108 V CB 1.443 33.335 31.823 0.115 0.000 0.998 108 V HN 0.974 nan 8.190 nan 0.000 0.424 109 c N 3.816 122.465 118.600 0.082 0.000 2.398 109 c HA 0.902 5.473 4.570 0.000 0.000 0.364 109 c C 0.780 174.930 174.090 0.101 0.000 1.219 109 c CA -0.329 56.041 56.329 0.068 0.000 2.312 109 c CB 0.873 43.395 42.510 0.020 0.000 2.428 109 c HN 1.036 nan 8.230 nan 0.000 0.564 110 S N 0.123 115.888 115.700 0.109 0.000 2.625 110 S HA 0.820 5.290 4.470 0.000 0.000 0.271 110 S C -1.018 173.572 174.600 -0.016 0.000 1.161 110 S CA -0.683 57.603 58.200 0.144 0.000 0.820 110 S CB 0.598 63.988 63.200 0.316 0.000 1.137 110 S HN 0.851 nan 8.310 nan 0.000 0.470 111 C N 0.596 119.873 119.300 -0.038 0.000 2.973 111 C HA 1.003 5.463 4.460 0.000 0.000 0.329 111 C C 1.006 175.864 174.990 -0.220 0.000 1.327 111 C CA -0.534 58.281 59.018 -0.339 0.000 1.632 111 C CB 0.848 28.497 27.740 -0.153 0.000 2.098 111 C HN 1.232 nan 8.230 nan 0.000 0.469 112 A N 0.462 123.058 122.820 -0.373 0.000 2.296 112 A HA 0.660 4.980 4.320 0.000 0.000 0.264 112 A C -0.099 177.620 177.584 0.226 0.000 1.097 112 A CA -0.232 51.832 52.037 0.045 0.000 0.811 112 A CB 0.089 19.064 19.000 -0.040 0.000 1.072 112 A HN 0.853 nan 8.150 nan 0.000 0.495 113 R N -0.088 120.553 120.500 0.234 0.000 2.522 113 R HA 0.415 4.755 4.340 0.000 0.000 0.284 113 R C 1.173 177.587 176.300 0.191 0.000 1.032 113 R CA 1.066 57.275 56.100 0.181 0.000 1.049 113 R CB -0.468 29.913 30.300 0.136 0.000 0.956 113 R HN 1.750 nan 8.270 nan 0.000 0.422 114 G N 0.299 109.166 108.800 0.112 0.000 2.176 114 G HA2 -0.264 3.696 3.960 0.000 0.000 0.232 114 G HA3 -0.264 3.696 3.960 0.000 0.000 0.232 114 G C -0.597 174.201 174.900 -0.171 0.000 0.986 114 G CA -0.378 44.711 45.100 -0.020 0.000 0.643 114 G HN 0.486 nan 8.290 nan 0.000 0.522 115 Y N 0.207 120.501 120.300 -0.010 0.000 2.536 115 Y HA 0.668 5.218 4.550 0.000 0.000 0.347 115 Y C 0.423 176.312 175.900 -0.018 0.000 1.000 115 Y CA -0.539 57.544 58.100 -0.028 0.000 1.051 115 Y CB 2.381 40.803 38.460 -0.064 0.000 1.259 115 Y HN 0.058 nan 8.280 nan 0.000 0.468 116 T N 3.452 118.086 114.554 0.134 0.000 2.807 116 T HA 0.308 4.658 4.350 0.000 0.000 0.279 116 T C -1.000 173.742 174.700 0.070 0.000 0.993 116 T CA -0.637 61.509 62.100 0.076 0.000 0.970 116 T CB 1.098 69.988 68.868 0.037 0.000 0.950 116 T HN 0.333 nan 8.240 nan 0.000 0.441 117 L N 3.880 125.134 121.223 0.052 0.000 2.462 117 L HA 0.514 4.854 4.340 0.000 0.000 0.272 117 L C 0.750 177.636 176.870 0.027 0.000 1.166 117 L CA 0.115 54.974 54.840 0.033 0.000 0.880 117 L CB -0.412 41.666 42.059 0.032 0.000 1.142 117 L HN 0.858 nan 8.230 nan 0.000 0.473 118 A N 3.888 126.719 122.820 0.020 0.000 2.346 118 A HA 0.098 4.418 4.320 0.000 0.000 0.255 118 A C 1.096 178.687 177.584 0.012 0.000 1.113 118 A CA 0.124 52.170 52.037 0.015 0.000 0.798 118 A CB -0.002 19.005 19.000 0.010 0.000 1.073 118 A HN 0.856 nan 8.150 nan 0.000 0.502 119 D N 0.247 120.653 120.400 0.009 0.000 2.218 119 D HA -0.164 4.476 4.640 0.000 0.000 0.204 119 D C 1.253 177.558 176.300 0.008 0.000 0.976 119 D CA 1.784 55.789 54.000 0.008 0.000 0.853 119 D CB -0.231 40.573 40.800 0.006 0.000 0.939 119 D HN 0.726 nan 8.370 nan 0.000 0.481 120 N N 0.224 118.927 118.700 0.006 0.000 2.521 120 N HA -0.018 4.722 4.740 0.000 0.000 0.188 120 N C 1.371 176.885 175.510 0.007 0.000 1.146 120 N CA 1.018 54.071 53.050 0.005 0.000 0.893 120 N CB -0.470 38.018 38.487 0.002 0.000 0.975 120 N HN 0.114 nan 8.380 nan 0.000 0.451 121 G N -0.290 108.516 108.800 0.009 0.000 2.198 121 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 121 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 121 G C 0.603 175.509 174.900 0.009 0.000 1.025 121 G CA 0.957 46.065 45.100 0.013 0.000 0.769 121 G HN 0.549 nan 8.290 nan 0.000 0.507 122 K N -0.987 119.413 120.400 0.000 0.000 2.606 122 K HA 0.517 4.837 4.320 0.000 0.000 0.199 122 K C 1.358 177.942 176.600 -0.027 0.000 1.403 122 K CA 0.323 56.603 56.287 -0.011 0.000 1.011 122 K CB 0.445 32.939 32.500 -0.010 0.000 1.623 122 K HN 0.578 nan 8.250 nan 0.000 0.512 123 A N 1.402 124.210 122.820 -0.020 0.000 2.371 123 A HA 0.356 4.676 4.320 0.000 0.000 0.257 123 A C -0.202 177.371 177.584 -0.019 0.000 1.089 123 A CA -0.192 51.830 52.037 -0.025 0.000 0.794 123 A CB 0.167 19.162 19.000 -0.009 0.000 1.029 123 A HN 0.413 nan 8.150 nan 0.000 0.488 124 C N 3.028 122.311 119.300 -0.028 0.000 2.322 124 C HA 0.566 5.026 4.460 0.000 0.000 0.324 124 C C -0.166 174.923 174.990 0.166 0.000 1.284 124 C CA -0.644 58.385 59.018 0.019 0.000 1.606 124 C CB -0.296 27.343 27.740 -0.169 0.000 2.251 124 C HN 0.587 nan 8.230 nan 0.000 0.502 125 I N 4.518 125.194 120.570 0.178 0.000 2.377 125 I HA 0.363 4.533 4.170 0.000 0.000 0.293 125 I C -2.372 173.770 176.117 0.043 0.000 0.987 125 I CA -2.999 58.372 61.300 0.119 0.000 1.185 125 I CB 1.181 39.204 38.000 0.038 0.000 1.341 125 I HN 0.246 nan 8.210 nan 0.000 0.455 126 P HA 0.105 nan 4.420 nan 0.000 0.271 126 P C 1.078 178.242 177.300 -0.226 0.000 1.226 126 P CA 0.059 62.904 63.100 -0.425 0.000 0.765 126 P CB 0.601 32.073 31.700 -0.379 0.000 0.835 127 T N 0.488 114.911 114.554 -0.217 0.000 2.857 127 T HA 0.116 4.466 4.350 0.000 0.000 0.266 127 T C 0.975 175.612 174.700 -0.105 0.000 1.048 127 T CA 0.982 63.013 62.100 -0.115 0.000 1.139 127 T CB -0.478 68.342 68.868 -0.080 0.000 0.874 127 T HN 0.445 nan 8.240 nan 0.000 0.455 128 G N 1.457 110.179 108.800 -0.130 0.000 3.086 128 G HA2 0.657 4.617 3.960 0.000 0.000 0.282 128 G HA3 0.657 4.617 3.960 0.000 0.000 0.282 128 G C -2.938 171.889 174.900 -0.122 0.000 1.343 128 G CA -1.457 43.585 45.100 -0.096 0.000 0.895 128 G HN 0.226 nan 8.290 nan 0.000 0.557 129 P HA 0.245 nan 4.420 nan 0.000 0.274 129 P C -1.156 176.092 177.300 -0.086 0.000 1.231 129 P CA 0.023 63.022 63.100 -0.168 0.000 0.790 129 P CB 0.406 32.039 31.700 -0.111 0.000 0.951 130 Y N -1.383 118.884 120.300 -0.055 0.000 3.001 130 Y HA -0.159 4.391 4.550 -0.000 0.000 0.187 130 Y C -1.363 174.500 175.900 -0.062 0.000 1.462 130 Y CA -0.217 57.857 58.100 -0.043 0.000 0.936 130 Y CB -2.684 35.760 38.460 -0.026 0.000 1.337 130 Y HN 0.422 nan 8.280 nan 0.000 0.428 131 P HA 0.282 nan 4.420 nan 0.000 0.274 131 P C 0.481 177.806 177.300 0.042 0.000 1.237 131 P CA -0.155 62.861 63.100 -0.141 0.000 0.793 131 P CB 0.804 32.233 31.700 -0.452 0.000 0.977 132 C N -1.250 118.120 119.300 0.117 0.000 2.689 132 C HA 0.574 5.034 4.460 0.000 0.000 0.409 132 C C 1.704 176.827 174.990 0.221 0.000 1.293 132 C CA 0.530 59.654 59.018 0.177 0.000 2.136 132 C CB -0.887 26.964 27.740 0.185 0.000 2.719 132 C HN 1.000 nan 8.230 nan 0.000 0.644 133 G N 1.300 110.183 108.800 0.139 0.000 2.189 133 G HA2 -0.196 3.764 3.960 0.000 0.000 0.267 133 G HA3 -0.196 3.764 3.960 0.000 0.000 0.267 133 G C -0.095 174.862 174.900 0.094 0.000 0.975 133 G CA 0.602 45.763 45.100 0.102 0.000 0.644 133 G HN 0.852 nan 8.290 nan 0.000 0.537 134 K N 1.040 121.507 120.400 0.113 0.000 2.235 134 K HA 0.385 4.705 4.320 0.000 0.000 0.266 134 K C 0.697 177.346 176.600 0.081 0.000 0.980 134 K CA -0.466 55.874 56.287 0.089 0.000 0.849 134 K CB 1.271 33.825 32.500 0.090 0.000 1.098 134 K HN 0.529 nan 8.250 nan 0.000 0.445 135 Q N 1.016 120.852 119.800 0.061 0.000 2.361 135 Q HA 0.035 4.375 4.340 0.000 0.000 0.276 135 Q C 0.220 176.264 176.000 0.074 0.000 1.022 135 Q CA 0.381 56.220 55.803 0.060 0.000 0.898 135 Q CB 0.248 29.011 28.738 0.041 0.000 1.246 135 Q HN 0.555 nan 8.270 nan 0.000 0.410 136 T N -0.494 114.119 114.554 0.098 0.000 2.869 136 T HA 0.266 4.616 4.350 0.000 0.000 0.295 136 T C 0.436 175.188 174.700 0.087 0.000 0.987 136 T CA -0.645 61.538 62.100 0.139 0.000 1.109 136 T CB 0.627 69.622 68.868 0.212 0.000 0.932 136 T HN 0.364 nan 8.240 nan 0.000 0.518 137 L N 0.821 122.082 121.223 0.063 0.000 2.577 137 L HA 0.374 4.714 4.340 0.000 0.000 0.225 137 L C 1.217 178.111 176.870 0.040 0.000 1.053 137 L CA 0.735 55.595 54.840 0.034 0.000 0.866 137 L CB -0.351 41.711 42.059 0.005 0.000 1.132 137 L HN 0.913 nan 8.230 nan 0.000 0.486 138 E N 0.000 120.232 120.200 0.053 0.000 2.725 138 E HA 0.000 4.350 4.350 0.000 0.000 0.291 138 E CA 0.000 56.439 56.400 0.064 0.000 0.976 138 E CB 0.000 29.706 29.700 0.009 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440