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 3cen_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 0.005 0.000 0.988 87 K CA 0.000 56.289 56.287 0.004 0.000 0.838 87 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 L N -0.304 120.923 121.223 0.007 0.000 5.176 88 L HA -0.557 3.783 4.340 -0.000 0.000 0.053 88 L C 1.519 178.393 176.870 0.007 0.000 2.911 88 L CA 2.066 56.912 54.840 0.009 0.000 1.597 88 L CB -1.690 40.378 42.059 0.014 0.000 2.854 88 L HN 0.312 nan 8.230 nan 0.000 0.903 89 C N -0.344 118.960 119.300 0.008 0.000 2.419 89 C HA -0.097 4.363 4.460 -0.000 0.000 0.281 89 C C 2.786 177.773 174.990 -0.004 0.000 1.336 89 C CA 1.224 60.242 59.018 0.000 0.000 1.770 89 C CB -0.995 26.742 27.740 -0.005 0.000 1.929 89 C HN 0.623 nan 8.230 nan 0.000 0.509 90 S N -0.128 115.571 115.700 -0.002 0.000 2.489 90 S HA 0.069 4.539 4.470 -0.000 0.000 0.228 90 S C 0.669 175.267 174.600 -0.003 0.000 0.995 90 S CA 0.357 58.555 58.200 -0.003 0.000 0.934 90 S CB -0.139 63.060 63.200 -0.001 0.000 0.771 90 S HN 0.605 nan 8.310 nan 0.000 0.522 91 L N 2.946 124.168 121.223 -0.002 0.000 2.302 91 L HA 0.173 4.513 4.340 -0.000 0.000 0.285 91 L C -0.389 176.478 176.870 -0.004 0.000 1.090 91 L CA -0.062 54.777 54.840 -0.002 0.000 0.866 91 L CB 0.084 42.143 42.059 -0.001 0.000 1.244 91 L HN 0.090 nan 8.230 nan 0.000 0.435 92 D N 3.350 123.746 120.400 -0.006 0.000 2.704 92 D HA -0.293 4.347 4.640 -0.000 0.000 0.232 92 D C 0.761 177.055 176.300 -0.010 0.000 1.183 92 D CA 1.225 55.220 54.000 -0.008 0.000 0.647 92 D CB -0.757 40.038 40.800 -0.008 0.000 1.013 92 D HN 0.861 nan 8.370 nan 0.000 0.415 93 N N -0.545 118.149 118.700 -0.010 0.000 2.708 93 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 93 N C 0.955 176.459 175.510 -0.009 0.000 1.097 93 N CA 2.353 55.397 53.050 -0.011 0.000 0.710 93 N CB -1.249 37.228 38.487 -0.016 0.000 1.032 93 N HN 1.157 nan 8.380 nan 0.000 0.551 94 G N -0.075 108.722 108.800 -0.004 0.000 2.233 94 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.270 94 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.270 94 G C 0.436 175.334 174.900 -0.003 0.000 1.011 94 G CA 1.047 46.147 45.100 0.000 0.000 0.762 94 G HN 0.966 nan 8.290 nan 0.000 0.511 95 D N -2.892 117.503 120.400 -0.009 0.000 3.079 95 D HA -0.203 4.437 4.640 -0.000 0.000 0.214 95 D C 0.860 177.148 176.300 -0.020 0.000 1.145 95 D CA 1.294 55.286 54.000 -0.013 0.000 0.958 95 D CB -1.676 39.118 40.800 -0.009 0.000 1.117 95 D HN 0.833 nan 8.370 nan 0.000 0.416 96 c N -0.098 118.488 118.600 -0.022 0.000 2.534 96 c HA 0.266 4.836 4.570 -0.000 0.000 0.385 96 c C 1.945 175.997 174.090 -0.063 0.000 1.264 96 c CA -0.707 55.601 56.329 -0.035 0.000 2.342 96 c CB 1.028 43.524 42.510 -0.023 0.000 2.564 96 c HN 0.237 nan 8.230 nan 0.000 0.603 97 D N -0.426 119.917 120.400 -0.095 0.000 2.137 97 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 97 D C 1.591 177.778 176.300 -0.189 0.000 0.970 97 D CA 1.500 55.419 54.000 -0.135 0.000 0.837 97 D CB 0.328 41.029 40.800 -0.165 0.000 0.981 97 D HN 0.701 nan 8.370 nan 0.000 0.475 98 Q N -1.475 118.182 119.800 -0.239 0.000 3.016 98 Q HA 0.245 4.585 4.340 -0.000 0.000 0.209 98 Q C -0.460 175.446 176.000 -0.157 0.000 1.139 98 Q CA -0.703 54.896 55.803 -0.339 0.000 0.342 98 Q CB 0.281 28.584 28.738 -0.726 0.000 5.522 98 Q HN -0.031 nan 8.270 nan 0.000 0.305 99 F N 1.111 121.011 119.950 -0.083 0.000 2.529 99 F HA 0.199 4.726 4.527 0.000 0.000 0.365 99 F C 0.213 175.960 175.800 -0.088 0.000 1.102 99 F CA -1.094 56.852 58.000 -0.090 0.000 1.271 99 F CB 0.295 39.261 39.000 -0.056 0.000 1.120 99 F HN 0.216 nan 8.300 nan 0.000 0.579 100 C N 5.054 124.385 119.300 0.051 0.000 2.441 100 C HA 0.625 5.085 4.460 -0.000 0.000 0.318 100 C C -0.540 174.373 174.990 -0.128 0.000 1.222 100 C CA -0.275 58.741 59.018 -0.004 0.000 1.474 100 C CB 0.115 27.849 27.740 -0.009 0.000 2.125 100 C HN 0.817 nan 8.230 nan 0.000 0.479 101 H N 1.933 121.031 119.070 0.047 0.000 2.907 101 H HA 0.504 5.060 4.556 -0.000 0.000 0.361 101 H C -1.040 174.299 175.328 0.018 0.000 1.194 101 H CA -0.439 55.624 56.048 0.025 0.000 1.152 101 H CB 2.070 31.846 29.762 0.023 0.000 1.867 101 H HN 0.662 nan 8.280 nan 0.000 0.561 102 E N 1.484 121.797 120.200 0.188 0.000 2.182 102 E HA 0.250 4.600 4.350 -0.000 0.000 0.258 102 E C -0.905 175.731 176.600 0.060 0.000 0.879 102 E CA -0.382 56.074 56.400 0.093 0.000 0.754 102 E CB 1.860 31.599 29.700 0.065 0.000 1.162 102 E HN 0.375 nan 8.360 nan 0.000 0.419 103 E N 3.077 123.301 120.200 0.041 0.000 2.155 103 E HA 0.119 4.469 4.350 -0.000 0.000 0.264 103 E C -0.621 175.987 176.600 0.013 0.000 0.886 103 E CA -0.629 55.780 56.400 0.015 0.000 0.752 103 E CB 1.096 30.799 29.700 0.005 0.000 1.133 103 E HN 0.304 nan 8.360 nan 0.000 0.414 104 Q N 2.059 121.864 119.800 0.009 0.000 2.478 104 Q HA -0.265 4.075 4.340 -0.000 0.000 0.286 104 Q C -0.374 175.632 176.000 0.011 0.000 1.299 104 Q CA 0.849 56.657 55.803 0.007 0.000 0.826 104 Q CB -2.176 26.565 28.738 0.006 0.000 1.199 104 Q HN 0.922 nan 8.270 nan 0.000 0.451 105 N N -1.050 117.658 118.700 0.014 0.000 2.735 105 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 105 N C -1.192 174.328 175.510 0.016 0.000 1.083 105 N CA 1.302 54.361 53.050 0.015 0.000 0.703 105 N CB -0.561 37.932 38.487 0.011 0.000 1.005 105 N HN 0.561 nan 8.380 nan 0.000 0.550 106 S N -1.390 114.323 115.700 0.021 0.000 2.546 106 S HA 0.646 5.116 4.470 -0.000 0.000 0.274 106 S C -0.435 174.183 174.600 0.031 0.000 1.121 106 S CA -0.498 57.715 58.200 0.022 0.000 0.887 106 S CB 1.523 64.734 63.200 0.018 0.000 1.094 106 S HN 0.167 nan 8.310 nan 0.000 0.474 107 V N 3.718 123.650 119.914 0.029 0.000 2.572 107 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 107 V C -0.305 175.816 176.094 0.046 0.000 1.039 107 V CA -0.007 62.316 62.300 0.037 0.000 1.055 107 V CB 1.059 32.898 31.823 0.026 0.000 0.969 107 V HN 0.663 nan 8.190 nan 0.000 0.482 108 V N 4.808 124.764 119.914 0.070 0.000 2.525 108 V HA 0.352 4.472 4.120 -0.000 0.000 0.299 108 V C -0.120 176.035 176.094 0.101 0.000 1.034 108 V CA -0.566 61.781 62.300 0.079 0.000 0.863 108 V CB 1.687 33.563 31.823 0.088 0.000 0.999 108 V HN 1.009 nan 8.190 nan 0.000 0.423 109 c N 3.592 122.236 118.600 0.074 0.000 2.351 109 c HA 0.931 5.501 4.570 -0.000 0.000 0.359 109 c C 0.709 174.858 174.090 0.097 0.000 1.193 109 c CA -0.377 55.995 56.329 0.071 0.000 2.270 109 c CB 1.046 43.569 42.510 0.022 0.000 2.369 109 c HN 1.031 nan 8.230 nan 0.000 0.553 110 S N -0.111 115.659 115.700 0.116 0.000 2.625 110 S HA 0.821 5.291 4.470 -0.000 0.000 0.271 110 S C -1.126 173.468 174.600 -0.009 0.000 1.161 110 S CA -0.656 57.633 58.200 0.149 0.000 0.820 110 S CB 0.665 64.051 63.200 0.311 0.000 1.137 110 S HN 0.860 nan 8.310 nan 0.000 0.470 111 c N 0.739 119.321 118.600 -0.030 0.000 3.044 111 c HA 0.990 5.560 4.570 -0.000 0.000 0.315 111 c C 0.951 174.949 174.090 -0.153 0.000 1.320 111 c CA -0.501 55.628 56.329 -0.333 0.000 1.582 111 c CB 0.982 43.398 42.510 -0.156 0.000 2.039 111 c HN 1.252 nan 8.230 nan 0.000 0.466 112 A N 0.715 123.367 122.820 -0.280 0.000 2.296 112 A HA 0.559 4.879 4.320 -0.000 0.000 0.264 112 A C 0.203 177.945 177.584 0.265 0.000 1.097 112 A CA -0.254 51.879 52.037 0.161 0.000 0.811 112 A CB 0.146 19.228 19.000 0.136 0.000 1.072 112 A HN 0.876 nan 8.150 nan 0.000 0.495 113 R N -0.459 120.182 120.500 0.234 0.000 2.585 113 R HA 0.337 4.677 4.340 -0.000 0.000 0.275 113 R C 1.185 177.558 176.300 0.122 0.000 1.018 113 R CA 1.360 57.555 56.100 0.158 0.000 1.072 113 R CB 0.071 30.440 30.300 0.116 0.000 0.953 113 R HN 1.495 nan 8.270 nan 0.000 0.419 114 G N 1.344 110.170 108.800 0.045 0.000 2.176 114 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.232 114 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.232 114 G C -0.646 174.113 174.900 -0.236 0.000 0.986 114 G CA -0.415 44.624 45.100 -0.101 0.000 0.643 114 G HN 0.539 nan 8.290 nan 0.000 0.522 115 Y N 0.489 120.784 120.300 -0.009 0.000 2.485 115 Y HA 0.685 5.235 4.550 -0.000 0.000 0.345 115 Y C 0.491 176.380 175.900 -0.018 0.000 0.998 115 Y CA -0.451 57.633 58.100 -0.027 0.000 1.059 115 Y CB 2.381 40.803 38.460 -0.063 0.000 1.234 115 Y HN 0.059 nan 8.280 nan 0.000 0.461 116 T N 3.519 118.163 114.554 0.149 0.000 2.856 116 T HA 0.351 4.701 4.350 -0.000 0.000 0.283 116 T C -1.045 173.696 174.700 0.068 0.000 1.008 116 T CA -0.670 61.480 62.100 0.084 0.000 0.997 116 T CB 1.236 70.133 68.868 0.048 0.000 0.992 116 T HN 0.399 nan 8.240 nan 0.000 0.454 117 L N 3.593 124.844 121.223 0.047 0.000 2.462 117 L HA 0.558 4.898 4.340 -0.000 0.000 0.272 117 L C 0.653 177.537 176.870 0.022 0.000 1.166 117 L CA 0.069 54.925 54.840 0.026 0.000 0.880 117 L CB -0.269 41.806 42.059 0.027 0.000 1.142 117 L HN 0.835 nan 8.230 nan 0.000 0.473 118 A N 3.773 126.601 122.820 0.013 0.000 2.366 118 A HA 0.136 4.456 4.320 -0.000 0.000 0.250 118 A C 1.008 178.598 177.584 0.009 0.000 1.099 118 A CA 0.077 52.121 52.037 0.011 0.000 0.794 118 A CB 0.008 19.011 19.000 0.005 0.000 1.056 118 A HN 0.869 nan 8.150 nan 0.000 0.499 119 D N 0.308 120.713 120.400 0.008 0.000 2.149 119 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 119 D C 1.404 177.708 176.300 0.006 0.000 0.990 119 D CA 1.961 55.965 54.000 0.007 0.000 0.839 119 D CB -0.280 40.523 40.800 0.005 0.000 0.948 119 D HN 0.744 nan 8.370 nan 0.000 0.460 120 N N -0.027 118.675 118.700 0.003 0.000 2.571 120 N HA -0.003 4.737 4.740 -0.000 0.000 0.189 120 N C 1.348 176.860 175.510 0.003 0.000 1.154 120 N CA 1.033 54.084 53.050 0.002 0.000 0.907 120 N CB -0.433 38.053 38.487 -0.001 0.000 0.977 120 N HN 0.146 nan 8.380 nan 0.000 0.449 121 G N -0.400 108.404 108.800 0.006 0.000 2.168 121 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.257 121 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.257 121 G C 0.738 175.641 174.900 0.005 0.000 0.997 121 G CA 1.024 46.130 45.100 0.009 0.000 0.708 121 G HN 0.553 nan 8.290 nan 0.000 0.520 122 K N -0.705 119.692 120.400 -0.005 0.000 2.485 122 K HA 0.548 4.868 4.320 -0.000 0.000 0.200 122 K C 1.480 178.059 176.600 -0.036 0.000 1.344 122 K CA 0.376 56.653 56.287 -0.016 0.000 0.948 122 K CB 0.452 32.943 32.500 -0.015 0.000 1.454 122 K HN 0.519 nan 8.250 nan 0.000 0.502 123 A N 1.240 124.042 122.820 -0.031 0.000 2.386 123 A HA 0.316 4.636 4.320 -0.000 0.000 0.248 123 A C -0.257 177.298 177.584 -0.048 0.000 1.082 123 A CA -0.175 51.837 52.037 -0.042 0.000 0.789 123 A CB 0.219 19.205 19.000 -0.023 0.000 1.025 123 A HN 0.410 nan 8.150 nan 0.000 0.490 124 c N 1.997 120.551 118.600 -0.076 0.000 2.281 124 c HA 0.540 5.110 4.570 -0.000 0.000 0.323 124 c C 0.022 174.170 174.090 0.096 0.000 1.270 124 c CA -0.359 55.931 56.329 -0.064 0.000 1.559 124 c CB -0.885 41.427 42.510 -0.330 0.000 2.239 124 c HN 0.628 nan 8.230 nan 0.000 0.488 125 I N 6.687 127.355 120.570 0.163 0.000 2.339 125 I HA 0.302 4.471 4.170 -0.000 0.000 0.290 125 I C -1.892 174.323 176.117 0.164 0.000 0.994 125 I CA -1.742 59.651 61.300 0.155 0.000 1.191 125 I CB 1.518 39.556 38.000 0.063 0.000 1.343 125 I HN 0.390 nan 8.210 nan 0.000 0.458 126 P HA 0.036 nan 4.420 nan 0.000 0.269 126 P C 0.469 177.670 177.300 -0.164 0.000 1.215 126 P CA -0.039 62.905 63.100 -0.261 0.000 0.780 126 P CB 0.921 32.461 31.700 -0.267 0.000 0.898 127 T N -1.194 113.237 114.554 -0.205 0.000 3.014 127 T HA 0.322 4.672 4.350 -0.000 0.000 0.250 127 T C 0.932 175.569 174.700 -0.105 0.000 1.060 127 T CA 0.239 62.270 62.100 -0.115 0.000 1.040 127 T CB -0.143 68.674 68.868 -0.086 0.000 0.971 127 T HN 0.536 nan 8.240 nan 0.000 0.497 128 G N 1.487 110.204 108.800 -0.138 0.000 2.818 128 G HA2 0.589 4.549 3.960 -0.000 0.000 0.286 128 G HA3 0.589 4.549 3.960 -0.000 0.000 0.286 128 G C -2.082 172.725 174.900 -0.156 0.000 1.364 128 G CA -1.438 43.598 45.100 -0.106 0.000 0.938 128 G HN -0.070 nan 8.290 nan 0.000 0.490 129 P HA 0.048 nan 4.420 nan 0.000 0.233 129 P C -0.739 176.131 177.300 -0.718 0.000 1.167 129 P CA 0.770 63.616 63.100 -0.423 0.000 0.770 129 P CB 0.196 31.631 31.700 -0.442 0.000 0.837 130 Y N 1.428 121.691 120.300 -0.061 0.000 2.470 130 Y HA 0.327 4.877 4.550 -0.000 0.000 0.352 130 Y C -1.873 173.978 175.900 -0.082 0.000 0.967 130 Y CA -2.745 55.323 58.100 -0.053 0.000 1.121 130 Y CB 0.145 38.584 38.460 -0.034 0.000 1.149 130 Y HN 0.008 nan 8.280 nan 0.000 0.641 131 P HA 0.108 nan 4.420 nan 0.000 0.272 131 P C 0.275 177.566 177.300 -0.014 0.000 1.223 131 P CA -0.223 62.762 63.100 -0.192 0.000 0.784 131 P CB 1.069 32.491 31.700 -0.462 0.000 0.923 132 C N -0.633 118.682 119.300 0.024 0.000 2.703 132 C HA 0.536 4.996 4.460 -0.000 0.000 0.411 132 C C 1.699 176.808 174.990 0.198 0.000 1.290 132 C CA 0.456 59.552 59.018 0.130 0.000 2.054 132 C CB -0.947 26.882 27.740 0.148 0.000 2.732 132 C HN 1.023 nan 8.230 nan 0.000 0.650 133 G N 1.452 110.333 108.800 0.134 0.000 2.189 133 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.267 133 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.267 133 G C -0.101 174.859 174.900 0.100 0.000 0.975 133 G CA 0.610 45.775 45.100 0.109 0.000 0.644 133 G HN 0.860 nan 8.290 nan 0.000 0.537 134 K N 1.046 121.514 120.400 0.114 0.000 2.265 134 K HA 0.401 4.721 4.320 -0.000 0.000 0.267 134 K C 0.693 177.343 176.600 0.083 0.000 0.994 134 K CA -0.454 55.889 56.287 0.093 0.000 0.860 134 K CB 1.329 33.888 32.500 0.097 0.000 1.099 134 K HN 0.537 nan 8.250 nan 0.000 0.448 135 Q N 0.699 120.537 119.800 0.063 0.000 2.395 135 Q HA 0.043 4.383 4.340 -0.000 0.000 0.271 135 Q C 0.124 176.169 176.000 0.075 0.000 1.026 135 Q CA 0.405 56.244 55.803 0.060 0.000 0.900 135 Q CB 0.331 29.094 28.738 0.042 0.000 1.266 135 Q HN 0.528 nan 8.270 nan 0.000 0.430 136 T N 0.198 114.806 114.554 0.090 0.000 2.891 136 T HA 0.419 4.769 4.350 -0.000 0.000 0.315 136 T C -0.456 174.291 174.700 0.080 0.000 1.054 136 T CA -0.833 61.341 62.100 0.123 0.000 0.958 136 T CB 0.078 69.062 68.868 0.193 0.000 1.008 136 T HN 0.195 nan 8.240 nan 0.000 0.521 137 L N 4.430 125.686 121.223 0.054 0.000 2.324 137 L HA 0.655 4.995 4.340 -0.000 0.000 0.274 137 L C 0.156 177.042 176.870 0.027 0.000 1.012 137 L CA -0.423 54.438 54.840 0.036 0.000 0.859 137 L CB -0.152 41.921 42.059 0.024 0.000 1.224 137 L HN 0.996 nan 8.230 nan 0.000 0.429 138 E N 0.000 120.219 120.200 0.031 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.413 56.400 0.021 0.000 0.976 138 E CB 0.000 29.709 29.700 0.015 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440