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 3ld0_1_l DATA FIRST_RESID 101 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IH 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.298 176.300 -0.004 0.000 1.140 101 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 101 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 102 V N 1.172 121.083 119.914 -0.006 0.000 2.282 102 V HA -0.108 4.012 4.120 0.000 0.000 0.249 102 V C 0.977 177.066 176.094 -0.008 0.000 1.057 102 V CA 1.914 64.209 62.300 -0.008 0.000 1.032 102 V CB -0.408 31.409 31.823 -0.010 0.000 0.645 102 V HN 0.673 nan 8.190 nan 0.000 0.447 103 I N -0.338 120.228 120.570 -0.006 0.000 2.439 103 I HA 0.606 4.776 4.170 0.000 0.000 0.285 103 I C -0.136 175.981 176.117 -0.001 0.000 1.021 103 I CA -0.294 61.003 61.300 -0.004 0.000 1.091 103 I CB 1.538 39.535 38.000 -0.005 0.000 1.242 103 I HN 0.136 nan 8.210 nan 0.000 0.439 104 A N 4.030 126.849 122.820 -0.001 0.000 2.269 104 A HA 0.562 4.882 4.320 0.000 0.000 0.327 104 A C 1.058 178.644 177.584 0.003 0.000 1.112 104 A CA -0.353 51.684 52.037 0.001 0.000 0.865 104 A CB 0.842 19.842 19.000 0.000 0.000 1.227 104 A HN 0.715 nan 8.150 nan 0.000 0.498 105 T N 0.904 115.461 114.554 0.004 0.000 2.720 105 T HA -0.174 4.176 4.350 0.000 0.000 0.268 105 T C 1.372 176.074 174.700 0.005 0.000 1.037 105 T CA 2.152 64.256 62.100 0.005 0.000 1.144 105 T CB -0.417 68.454 68.868 0.005 0.000 0.864 105 T HN 0.882 nan 8.240 nan 0.000 0.444 106 D N 1.435 121.837 120.400 0.003 0.000 2.309 106 D HA -0.114 4.526 4.640 0.000 0.000 0.212 106 D C 1.224 177.525 176.300 0.002 0.000 0.968 106 D CA 0.783 54.785 54.000 0.003 0.000 0.882 106 D CB -0.424 40.377 40.800 0.002 0.000 0.918 106 D HN 0.267 nan 8.370 nan 0.000 0.503 107 D N -0.258 120.144 120.400 0.002 0.000 2.323 107 D HA 0.078 4.718 4.640 0.000 0.000 0.209 107 D C 2.013 178.315 176.300 0.003 0.000 0.973 107 D CA 0.231 54.232 54.000 0.001 0.000 0.874 107 D CB 0.374 41.174 40.800 -0.001 0.000 0.930 107 D HN 0.330 nan 8.370 nan 0.000 0.521 108 L N -0.002 121.224 121.223 0.006 0.000 2.388 108 L HA 0.191 4.532 4.340 0.000 0.000 0.209 108 L C 0.738 177.615 176.870 0.011 0.000 1.061 108 L CA 0.291 55.137 54.840 0.010 0.000 0.834 108 L CB 0.279 42.346 42.059 0.012 0.000 1.029 108 L HN -0.036 nan 8.230 nan 0.000 0.473 109 E N -0.547 119.658 120.200 0.009 0.000 2.413 109 E HA 0.538 4.888 4.350 0.000 0.000 0.277 109 E C -1.128 175.476 176.600 0.006 0.000 0.958 109 E CA -0.807 55.598 56.400 0.009 0.000 0.779 109 E CB 2.182 31.888 29.700 0.010 0.000 1.278 109 E HN -0.058 nan 8.360 nan 0.000 0.456 110 T N -1.714 112.844 114.554 0.006 0.000 2.864 110 T HA 0.396 4.746 4.350 0.000 0.000 0.299 110 T C -0.162 174.541 174.700 0.005 0.000 1.166 110 T CA -0.823 61.279 62.100 0.005 0.000 1.007 110 T CB 1.335 70.205 68.868 0.003 0.000 1.219 110 T HN 0.357 nan 8.240 nan 0.000 0.506 111 T N 1.580 116.137 114.554 0.004 0.000 2.908 111 T HA 0.129 4.479 4.350 0.000 0.000 0.301 111 T C 0.762 175.464 174.700 0.004 0.000 1.019 111 T CA -0.137 61.965 62.100 0.004 0.000 1.152 111 T CB -0.354 68.516 68.868 0.003 0.000 0.966 111 T HN 0.940 nan 8.240 nan 0.000 0.540 112 C N 8.127 127.429 119.300 0.004 0.000 2.634 112 C HA 0.228 4.688 4.460 0.000 0.000 0.418 112 C C -0.678 174.314 174.990 0.003 0.000 1.373 112 C CA -1.625 57.395 59.018 0.004 0.000 1.756 112 C CB 0.010 27.753 27.740 0.005 0.000 2.589 112 C HN 0.688 nan 8.230 nan 0.000 0.602 113 P HA 0.034 nan 4.420 nan 0.000 0.255 113 P C 0.588 177.889 177.300 0.003 0.000 1.248 113 P CA 0.948 64.050 63.100 0.003 0.000 0.807 113 P CB 0.011 31.712 31.700 0.002 0.000 1.150 114 N N 0.316 119.018 118.700 0.003 0.000 2.432 114 N HA -0.048 4.692 4.740 0.000 0.000 0.174 114 N C 1.286 176.798 175.510 0.003 0.000 1.037 114 N CA 0.922 53.974 53.050 0.003 0.000 0.892 114 N CB -0.205 38.284 38.487 0.003 0.000 1.049 114 N HN 0.155 nan 8.380 nan 0.000 0.442 115 C N -2.272 117.030 119.300 0.003 0.000 3.642 115 C HA 0.509 4.969 4.460 0.000 0.000 0.305 115 C C 0.301 175.293 174.990 0.003 0.000 1.492 115 C CA -0.626 58.394 59.018 0.003 0.000 1.809 115 C CB -1.002 26.740 27.740 0.003 0.000 2.639 115 C HN 0.242 nan 8.230 nan 0.000 0.672 116 N N 1.513 120.214 118.700 0.003 0.000 2.708 116 N HA -0.120 4.620 4.740 0.000 0.000 0.249 116 N C 1.091 176.603 175.510 0.003 0.000 1.097 116 N CA 2.192 55.244 53.050 0.003 0.000 0.710 116 N CB -1.533 36.955 38.487 0.002 0.000 1.032 116 N HN 1.567 nan 8.380 nan 0.000 0.551 117 G N -2.641 106.160 108.800 0.003 0.000 2.238 117 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 117 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 117 G C 0.933 175.835 174.900 0.003 0.000 0.996 117 G CA 0.996 46.098 45.100 0.003 0.000 0.632 117 G HN 1.079 nan 8.290 nan 0.000 0.503 118 S N 0.534 116.235 115.700 0.003 0.000 2.453 118 S HA 0.348 4.818 4.470 0.000 0.000 0.231 118 S C 2.453 177.055 174.600 0.003 0.000 1.005 118 S CA 1.676 59.878 58.200 0.003 0.000 0.949 118 S CB -0.230 62.972 63.200 0.003 0.000 0.774 118 S HN 2.399 nan 8.310 nan 0.000 0.510 119 G N 1.373 110.175 108.800 0.004 0.000 2.175 119 G HA2 -0.252 3.708 3.960 0.000 0.000 0.265 119 G HA3 -0.252 3.708 3.960 0.000 0.000 0.265 119 G C 0.131 175.033 174.900 0.004 0.000 0.979 119 G CA 0.494 45.596 45.100 0.004 0.000 0.663 119 G HN 0.563 nan 8.290 nan 0.000 0.533 120 R N -0.222 120.280 120.500 0.003 0.000 2.832 120 R HA 0.736 5.076 4.340 0.000 0.000 0.271 120 R C -0.121 176.180 176.300 0.003 0.000 0.996 120 R CA -0.841 55.260 56.100 0.003 0.000 0.977 120 R CB 1.488 31.789 30.300 0.003 0.000 1.168 120 R HN 0.394 nan 8.270 nan 0.000 0.482 121 E N 1.451 121.652 120.200 0.003 0.000 3.711 121 E HA 0.076 4.426 4.350 0.000 0.000 0.267 121 E C -0.884 175.718 176.600 0.002 0.000 1.198 121 E CA -0.153 56.249 56.400 0.003 0.000 1.150 121 E CB 0.418 30.120 29.700 0.003 0.000 1.297 121 E HN 0.328 nan 8.360 nan 0.000 0.399 122 E N 1.766 121.967 120.200 0.002 0.000 3.048 122 E HA -0.109 4.241 4.350 0.000 0.000 0.280 122 E C -1.628 174.973 176.600 0.002 0.000 0.905 122 E CA -0.027 56.374 56.400 0.002 0.000 0.977 122 E CB 0.275 29.976 29.700 0.002 0.000 0.954 122 E HN 0.404 nan 8.360 nan 0.000 0.500 123 P HA 0.174 nan 4.420 nan 0.000 0.249 123 P C -0.303 176.999 177.300 0.002 0.000 1.583 123 P CA 0.152 63.253 63.100 0.002 0.000 0.988 123 P CB 0.671 32.372 31.700 0.002 0.000 1.530 124 E N 1.291 121.492 120.200 0.002 0.000 2.299 124 E HA 0.438 4.788 4.350 0.000 0.000 0.260 124 E C -2.713 173.889 176.600 0.003 0.000 0.944 124 E CA -2.485 53.917 56.400 0.003 0.000 0.815 124 E CB 1.054 30.756 29.700 0.003 0.000 1.252 124 E HN 0.084 nan 8.360 nan 0.000 0.418 125 P HA 0.060 nan 4.420 nan 0.000 0.280 125 P C 0.166 177.468 177.300 0.004 0.000 1.244 125 P CA -0.388 62.715 63.100 0.003 0.000 0.784 125 P CB 0.534 32.236 31.700 0.004 0.000 0.913 126 C N 6.672 125.975 119.300 0.004 0.000 2.517 126 C HA 0.055 4.515 4.460 0.000 0.000 0.403 126 C C -0.823 174.169 174.990 0.005 0.000 1.467 126 C CA -0.981 58.039 59.018 0.004 0.000 1.542 126 C CB -1.290 26.453 27.740 0.004 0.000 2.482 126 C HN 0.472 nan 8.230 nan 0.000 0.610 127 P HA -0.126 nan 4.420 nan 0.000 0.219 127 P C 1.395 178.698 177.300 0.006 0.000 1.146 127 P CA 1.455 64.558 63.100 0.005 0.000 0.808 127 P CB 0.018 31.721 31.700 0.005 0.000 0.779 128 K N -0.252 120.152 120.400 0.006 0.000 2.137 128 K HA -0.052 4.268 4.320 0.000 0.000 0.202 128 K C 1.370 177.974 176.600 0.007 0.000 1.052 128 K CA 1.495 57.785 56.287 0.006 0.000 0.961 128 K CB -0.160 32.343 32.500 0.005 0.000 0.741 128 K HN 0.254 nan 8.250 nan 0.000 0.452 129 C N -0.745 118.559 119.300 0.007 0.000 3.183 129 C HA 0.481 4.941 4.460 0.000 0.000 0.285 129 C C 0.830 175.824 174.990 0.007 0.000 1.313 129 C CA -0.817 58.205 59.018 0.007 0.000 1.711 129 C CB -0.934 26.810 27.740 0.007 0.000 2.135 129 C HN 0.532 nan 8.230 nan 0.000 0.651 130 L N 1.249 122.476 121.223 0.007 0.000 3.843 130 L HA -0.192 4.148 4.340 0.000 0.000 0.411 130 L C 1.480 178.354 176.870 0.006 0.000 1.205 130 L CA 0.947 55.791 54.840 0.007 0.000 0.945 130 L CB -1.760 40.304 42.059 0.007 0.000 1.929 130 L HN 0.928 nan 8.230 nan 0.000 0.934 131 G N -1.339 107.464 108.800 0.005 0.000 2.179 131 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 131 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 131 G C 0.849 175.752 174.900 0.005 0.000 0.977 131 G CA 0.550 45.653 45.100 0.005 0.000 0.641 131 G HN 0.479 nan 8.290 nan 0.000 0.533 132 K N -0.161 120.242 120.400 0.006 0.000 2.243 132 K HA 0.323 4.643 4.320 0.000 0.000 0.201 132 K C 2.074 178.677 176.600 0.006 0.000 1.051 132 K CA 0.823 57.114 56.287 0.006 0.000 0.970 132 K CB -0.082 32.422 32.500 0.007 0.000 0.755 132 K HN 1.309 nan 8.250 nan 0.000 0.465 133 G N 1.314 110.117 108.800 0.005 0.000 2.159 133 G HA2 -0.240 3.720 3.960 0.000 0.000 0.256 133 G HA3 -0.240 3.720 3.960 0.000 0.000 0.256 133 G C 0.014 174.918 174.900 0.005 0.000 0.977 133 G CA 0.341 45.444 45.100 0.005 0.000 0.652 133 G HN 0.288 nan 8.290 nan 0.000 0.531 134 V N -1.751 118.166 119.914 0.006 0.000 3.049 134 V HA 0.900 5.020 4.120 0.000 0.000 0.309 134 V C 0.060 176.158 176.094 0.008 0.000 1.148 134 V CA -1.010 61.294 62.300 0.007 0.000 0.990 134 V CB 2.120 33.947 31.823 0.007 0.000 1.039 134 V HN 1.067 nan 8.190 nan 0.000 0.430 135 I N 0.376 120.951 120.570 0.008 0.000 2.957 135 I HA 0.701 4.871 4.170 0.000 0.000 0.310 135 I C -0.575 175.548 176.117 0.010 0.000 1.063 135 I CA -1.228 60.078 61.300 0.009 0.000 1.033 135 I CB 2.100 40.105 38.000 0.008 0.000 1.230 135 I HN 0.595 nan 8.210 nan 0.000 0.447 136 L N 2.204 123.434 121.223 0.012 0.000 2.395 136 L HA 0.397 4.737 4.340 0.000 0.000 0.269 136 L C 0.820 177.696 176.870 0.011 0.000 1.133 136 L CA -0.408 54.440 54.840 0.014 0.000 0.812 136 L CB 1.298 43.369 42.059 0.020 0.000 1.125 136 L HN 0.832 nan 8.230 nan 0.000 0.452 137 T N -1.357 113.203 114.554 0.010 0.000 2.849 137 T HA 0.433 4.784 4.350 0.000 0.000 0.276 137 T C 1.085 175.788 174.700 0.006 0.000 0.971 137 T CA -0.163 61.941 62.100 0.006 0.000 0.949 137 T CB 1.507 70.377 68.868 0.004 0.000 1.093 137 T HN 0.605 nan 8.240 nan 0.000 0.545 138 A N 0.046 122.867 122.820 0.001 0.000 1.902 138 A HA -0.084 4.236 4.320 0.000 0.000 0.217 138 A C 2.376 179.960 177.584 -0.000 0.000 1.181 138 A CA 1.962 53.997 52.037 -0.003 0.000 0.623 138 A CB -1.274 17.721 19.000 -0.009 0.000 0.818 138 A HN 0.851 nan 8.150 nan 0.000 0.443 139 Q N 0.063 119.863 119.800 -0.000 0.000 2.124 139 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 139 Q C 1.907 177.915 176.000 0.013 0.000 0.977 139 Q CA 2.221 58.023 55.803 -0.000 0.000 0.850 139 Q CB -1.016 27.720 28.738 -0.004 0.000 0.901 139 Q HN 0.480 nan 8.270 nan 0.000 0.429 140 G N -0.646 108.164 108.800 0.017 0.000 2.404 140 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 140 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 140 G C 1.564 176.490 174.900 0.044 0.000 1.174 140 G CA 0.894 46.011 45.100 0.028 0.000 0.780 140 G HN 0.457 nan 8.290 nan 0.000 0.537 141 S N -0.061 115.662 115.700 0.037 0.000 2.368 141 S HA -0.131 4.339 4.470 0.000 0.000 0.225 141 S C 2.491 177.138 174.600 0.077 0.000 1.030 141 S CA 2.283 60.514 58.200 0.051 0.000 0.999 141 S CB -0.615 62.599 63.200 0.024 0.000 0.844 141 S HN 0.349 nan 8.310 nan 0.000 0.459 142 T N 2.263 116.847 114.554 0.050 0.000 2.746 142 T HA -0.040 4.310 4.350 0.000 0.000 0.267 142 T C 1.680 176.460 174.700 0.133 0.000 1.039 142 T CA 1.479 63.616 62.100 0.063 0.000 1.142 142 T CB -0.433 68.442 68.868 0.012 0.000 0.866 142 T HN 0.343 nan 8.240 nan 0.000 0.444 143 L N 0.713 121.998 121.223 0.103 0.000 2.072 143 L HA 0.148 4.488 4.340 0.000 0.000 0.205 143 L C 2.118 179.105 176.870 0.195 0.000 1.079 143 L CA 1.315 56.240 54.840 0.141 0.000 0.752 143 L CB -0.663 41.444 42.059 0.079 0.000 0.906 143 L HN 0.141 nan 8.230 nan 0.000 0.436 144 L N -0.789 120.517 121.223 0.139 0.000 2.046 144 L HA -0.244 4.096 4.340 0.000 0.000 0.208 144 L C 2.669 179.613 176.870 0.123 0.000 1.077 144 L CA 2.014 56.919 54.840 0.110 0.000 0.747 144 L CB -1.047 41.058 42.059 0.078 0.000 0.896 144 L HN 0.497 nan 8.230 nan 0.000 0.432 145 H N -1.326 117.787 119.070 0.071 0.000 2.321 145 H HA -0.261 4.295 4.556 0.000 0.000 0.300 145 H C 2.149 177.534 175.328 0.095 0.000 1.087 145 H CA 2.320 58.403 56.048 0.058 0.000 1.319 145 H CB -0.294 29.506 29.762 0.065 0.000 1.379 145 H HN 0.463 nan 8.280 nan 0.000 0.501 146 F N 1.271 121.313 119.950 0.152 0.000 2.126 146 F HA -0.208 4.319 4.527 0.000 0.000 0.299 146 F C 2.305 178.157 175.800 0.087 0.000 1.096 146 F CA 1.112 59.194 58.000 0.136 0.000 1.255 146 F CB -0.379 38.676 39.000 0.093 0.000 0.997 146 F HN 0.062 nan 8.300 nan 0.000 0.479 147 I N 0.713 121.260 120.570 -0.038 0.000 2.163 147 I HA -0.248 3.922 4.170 0.000 0.000 0.240 147 I C 2.324 178.313 176.117 -0.214 0.000 1.081 147 I CA 1.414 62.618 61.300 -0.160 0.000 1.353 147 I CB -1.414 36.587 38.000 0.002 0.000 1.054 147 I HN 0.181 nan 8.210 nan 0.000 0.407 148 K N 0.794 121.076 120.400 -0.197 0.000 2.044 148 K HA -0.253 4.067 4.320 0.000 0.000 0.210 148 K C 2.154 178.432 176.600 -0.537 0.000 1.049 148 K CA 1.745 57.855 56.287 -0.296 0.000 0.927 148 K CB -0.228 32.116 32.500 -0.260 0.000 0.713 148 K HN 0.191 nan 8.250 nan 0.000 0.443 149 K N 0.310 120.398 120.400 -0.520 0.000 2.074 149 K HA -0.195 4.125 4.320 0.000 0.000 0.209 149 K C 1.681 177.936 176.600 -0.574 0.000 1.048 149 K CA 1.542 57.472 56.287 -0.594 0.000 0.926 149 K CB -0.007 32.220 32.500 -0.456 0.000 0.713 149 K HN 0.368 nan 8.250 nan 0.000 0.444 150 H N -1.170 117.641 119.070 -0.433 0.000 2.553 150 H HA 0.137 4.694 4.556 0.000 0.000 0.265 150 H C 1.531 176.756 175.328 -0.171 0.000 0.964 150 H CA 0.728 56.592 56.048 -0.307 0.000 1.156 150 H CB 0.625 30.098 29.762 -0.483 0.000 1.411 150 H HN 0.240 nan 8.280 nan 0.000 0.558 151 I N -1.650 118.866 120.570 -0.091 0.000 3.623 151 I HA 0.037 4.207 4.170 0.000 0.000 0.253 151 I C 0.173 176.364 176.117 0.123 0.000 1.144 151 I CA 0.058 61.360 61.300 0.004 0.000 1.461 151 I CB 0.659 38.639 38.000 -0.035 0.000 1.575 151 I HN 0.148 nan 8.210 nan 0.000 0.445 152 H N 0.000 119.020 119.070 -0.083 0.000 2.539 152 H HA 0.000 4.556 4.556 0.000 0.000 0.296 152 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 152 H CB 0.000 29.720 29.762 -0.069 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496