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_W DATA FIRST_RESID 101 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 -0.003 0.000 1.140 101 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 101 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 102 V N 0.954 120.865 119.914 -0.005 0.000 2.343 102 V HA -0.003 4.117 4.120 0.000 0.000 0.247 102 V C 0.965 177.056 176.094 -0.006 0.000 1.051 102 V CA 1.513 63.809 62.300 -0.007 0.000 1.036 102 V CB -0.420 31.397 31.823 -0.010 0.000 0.654 102 V HN 0.662 nan 8.190 nan 0.000 0.451 103 I N 0.157 120.724 120.570 -0.005 0.000 2.411 103 I HA 0.622 4.792 4.170 0.000 0.000 0.284 103 I C -0.053 176.064 176.117 0.001 0.000 1.012 103 I CA -0.322 60.976 61.300 -0.003 0.000 1.119 103 I CB 1.453 39.452 38.000 -0.003 0.000 1.261 103 I HN 0.118 nan 8.210 nan 0.000 0.448 104 A N 4.184 127.005 122.820 0.001 0.000 2.269 104 A HA 0.564 4.884 4.320 0.000 0.000 0.327 104 A C 1.106 178.692 177.584 0.004 0.000 1.112 104 A CA -0.328 51.710 52.037 0.002 0.000 0.865 104 A CB 0.766 19.767 19.000 0.001 0.000 1.227 104 A HN 0.702 nan 8.150 nan 0.000 0.498 105 T N 0.464 115.021 114.554 0.005 0.000 2.684 105 T HA -0.134 4.216 4.350 0.000 0.000 0.267 105 T C 0.893 175.597 174.700 0.006 0.000 1.036 105 T CA 2.307 64.411 62.100 0.007 0.000 1.148 105 T CB -0.402 68.469 68.868 0.007 0.000 0.863 105 T HN 0.690 nan 8.240 nan 0.000 0.436 106 D N 1.001 121.404 120.400 0.005 0.000 2.378 106 D HA -0.027 4.613 4.640 0.000 0.000 0.222 106 D C 1.457 177.759 176.300 0.004 0.000 0.980 106 D CA 0.503 54.506 54.000 0.004 0.000 0.907 106 D CB -0.277 40.525 40.800 0.003 0.000 0.899 106 D HN 0.325 nan 8.370 nan 0.000 0.527 107 D N -0.566 119.836 120.400 0.004 0.000 2.347 107 D HA 0.048 4.688 4.640 0.000 0.000 0.213 107 D C 1.843 178.146 176.300 0.005 0.000 0.985 107 D CA 0.291 54.292 54.000 0.003 0.000 0.879 107 D CB 0.413 41.214 40.800 0.001 0.000 0.919 107 D HN 0.280 nan 8.370 nan 0.000 0.526 108 L N -0.112 121.115 121.223 0.008 0.000 2.500 108 L HA 0.209 4.549 4.340 0.000 0.000 0.219 108 L C 0.635 177.514 176.870 0.013 0.000 1.057 108 L CA 0.170 55.017 54.840 0.012 0.000 0.854 108 L CB 0.399 42.467 42.059 0.015 0.000 1.078 108 L HN -0.063 nan 8.230 nan 0.000 0.480 109 E N -0.304 119.902 120.200 0.011 0.000 2.390 109 E HA 0.498 4.848 4.350 0.000 0.000 0.277 109 E C -1.126 175.479 176.600 0.008 0.000 0.939 109 E CA -0.763 55.643 56.400 0.011 0.000 0.769 109 E CB 2.176 31.883 29.700 0.012 0.000 1.251 109 E HN -0.058 nan 8.360 nan 0.000 0.450 110 T N -1.285 113.274 114.554 0.007 0.000 2.887 110 T HA 0.427 4.777 4.350 0.000 0.000 0.292 110 T C -0.007 174.696 174.700 0.006 0.000 1.087 110 T CA -0.764 61.340 62.100 0.006 0.000 1.009 110 T CB 1.365 70.236 68.868 0.005 0.000 1.203 110 T HN 0.362 nan 8.240 nan 0.000 0.518 111 T N 1.498 116.054 114.554 0.005 0.000 2.908 111 T HA 0.107 4.457 4.350 0.000 0.000 0.301 111 T C 0.723 175.426 174.700 0.005 0.000 1.019 111 T CA -0.238 61.865 62.100 0.005 0.000 1.152 111 T CB -0.333 68.537 68.868 0.004 0.000 0.966 111 T HN 0.937 nan 8.240 nan 0.000 0.540 112 C N 8.176 127.479 119.300 0.005 0.000 2.633 112 C HA 0.166 4.626 4.460 0.000 0.000 0.415 112 C C -0.331 174.662 174.990 0.004 0.000 1.393 112 C CA -1.705 57.316 59.018 0.005 0.000 1.700 112 C CB -0.026 27.717 27.740 0.006 0.000 2.541 112 C HN 0.698 nan 8.230 nan 0.000 0.603 113 P HA -0.093 nan 4.420 nan 0.000 0.218 113 P C 1.157 178.459 177.300 0.003 0.000 1.152 113 P CA 1.449 64.551 63.100 0.003 0.000 0.826 113 P CB 0.037 31.739 31.700 0.003 0.000 0.790 114 N N 1.029 119.731 118.700 0.004 0.000 2.051 114 N HA -0.135 4.606 4.740 0.000 0.000 0.192 114 N C 1.737 177.249 175.510 0.003 0.000 1.049 114 N CA 2.114 55.166 53.050 0.003 0.000 0.845 114 N CB -1.092 37.398 38.487 0.004 0.000 1.031 114 N HN 0.193 nan 8.380 nan 0.000 0.425 115 C N -0.701 118.601 119.300 0.004 0.000 2.576 115 C HA 0.422 4.882 4.460 0.000 0.000 0.267 115 C C 0.453 175.445 174.990 0.003 0.000 1.364 115 C CA -0.166 58.855 59.018 0.003 0.000 1.723 115 C CB -2.111 25.632 27.740 0.004 0.000 1.778 115 C HN 0.569 nan 8.230 nan 0.000 0.572 116 N N 0.457 119.159 118.700 0.003 0.000 2.747 116 N HA -0.117 4.623 4.740 0.000 0.000 0.249 116 N C 0.887 176.398 175.510 0.003 0.000 1.107 116 N CA 0.740 53.791 53.050 0.003 0.000 0.707 116 N CB -1.524 36.964 38.487 0.003 0.000 1.054 116 N HN 1.199 nan 8.380 nan 0.000 0.555 117 G N -1.655 107.147 108.800 0.004 0.000 2.175 117 G HA2 -0.346 3.614 3.960 0.000 0.000 0.244 117 G HA3 -0.346 3.614 3.960 0.000 0.000 0.244 117 G C 0.964 175.866 174.900 0.004 0.000 0.982 117 G CA 0.932 46.034 45.100 0.004 0.000 0.641 117 G HN 0.929 nan 8.290 nan 0.000 0.527 118 S N -0.217 115.485 115.700 0.004 0.000 2.425 118 S HA 0.380 4.850 4.470 0.000 0.000 0.225 118 S C 2.355 176.958 174.600 0.004 0.000 1.024 118 S CA 1.624 59.826 58.200 0.004 0.000 0.951 118 S CB -0.043 63.159 63.200 0.003 0.000 0.796 118 S HN 2.380 nan 8.310 nan 0.000 0.498 119 G N 1.358 110.161 108.800 0.004 0.000 2.143 119 G HA2 -0.188 3.772 3.960 0.000 0.000 0.248 119 G HA3 -0.188 3.772 3.960 0.000 0.000 0.248 119 G C -0.055 174.848 174.900 0.004 0.000 0.991 119 G CA 0.095 45.198 45.100 0.005 0.000 0.689 119 G HN 0.561 nan 8.290 nan 0.000 0.522 120 R N -0.232 120.271 120.500 0.004 0.000 2.744 120 R HA 0.653 4.993 4.340 0.000 0.000 0.279 120 R C -0.544 175.758 176.300 0.003 0.000 0.977 120 R CA -0.845 55.257 56.100 0.004 0.000 0.906 120 R CB 1.734 32.036 30.300 0.003 0.000 1.197 120 R HN 0.405 nan 8.270 nan 0.000 0.463 121 E N 2.044 122.245 120.200 0.003 0.000 3.626 121 E HA 0.099 4.449 4.350 0.000 0.000 0.245 121 E C -0.788 175.814 176.600 0.003 0.000 1.236 121 E CA -0.264 56.138 56.400 0.003 0.000 1.072 121 E CB 0.509 30.211 29.700 0.003 0.000 1.309 121 E HN 0.304 nan 8.360 nan 0.000 0.400 122 E N 1.926 122.128 120.200 0.002 0.000 3.048 122 E HA -0.119 4.231 4.350 0.000 0.000 0.280 122 E C -1.661 174.941 176.600 0.002 0.000 0.905 122 E CA -0.065 56.336 56.400 0.002 0.000 0.977 122 E CB 0.248 29.949 29.700 0.002 0.000 0.954 122 E HN 0.426 nan 8.360 nan 0.000 0.500 123 P HA 0.170 nan 4.420 nan 0.000 0.254 123 P C -0.289 177.012 177.300 0.002 0.000 1.494 123 P CA 0.172 63.273 63.100 0.002 0.000 0.961 123 P CB 0.694 32.395 31.700 0.002 0.000 1.493 124 E N 1.214 121.416 120.200 0.003 0.000 2.281 124 E HA 0.422 4.772 4.350 0.000 0.000 0.262 124 E C -2.633 173.969 176.600 0.003 0.000 0.933 124 E CA -2.461 53.941 56.400 0.003 0.000 0.809 124 E CB 1.084 30.786 29.700 0.003 0.000 1.242 124 E HN 0.075 nan 8.360 nan 0.000 0.418 125 P HA 0.008 nan 4.420 nan 0.000 0.272 125 P C 0.145 177.448 177.300 0.004 0.000 1.223 125 P CA -0.312 62.790 63.100 0.004 0.000 0.784 125 P CB 0.570 32.273 31.700 0.004 0.000 0.923 126 C N 4.692 123.994 119.300 0.005 0.000 2.648 126 C HA 0.164 4.624 4.460 0.000 0.000 0.415 126 C C -0.963 174.030 174.990 0.005 0.000 1.366 126 C CA -1.375 57.646 59.018 0.005 0.000 1.756 126 C CB -0.933 26.810 27.740 0.005 0.000 2.549 126 C HN 0.443 nan 8.230 nan 0.000 0.597 127 P HA -0.117 nan 4.420 nan 0.000 0.218 127 P C 1.422 178.726 177.300 0.007 0.000 1.149 127 P CA 1.419 64.523 63.100 0.006 0.000 0.817 127 P CB -0.001 31.702 31.700 0.005 0.000 0.785 128 K N -0.081 120.323 120.400 0.006 0.000 2.116 128 K HA -0.079 4.242 4.320 0.000 0.000 0.203 128 K C 1.305 177.910 176.600 0.008 0.000 1.052 128 K CA 1.630 57.921 56.287 0.007 0.000 0.952 128 K CB -0.199 32.304 32.500 0.006 0.000 0.729 128 K HN 0.262 nan 8.250 nan 0.000 0.446 129 C N -0.651 118.654 119.300 0.008 0.000 3.104 129 C HA 0.412 4.872 4.460 0.000 0.000 0.284 129 C C 0.713 175.708 174.990 0.009 0.000 1.326 129 C CA -0.814 58.210 59.018 0.009 0.000 1.725 129 C CB -0.747 26.998 27.740 0.008 0.000 2.156 129 C HN 0.558 nan 8.230 nan 0.000 0.638 130 L N 1.555 122.783 121.223 0.009 0.000 3.843 130 L HA -0.062 4.278 4.340 0.000 0.000 0.411 130 L C 1.230 178.105 176.870 0.007 0.000 1.205 130 L CA 1.454 56.299 54.840 0.008 0.000 0.945 130 L CB -1.451 40.614 42.059 0.010 0.000 1.929 130 L HN 1.417 nan 8.230 nan 0.000 0.934 131 G N -1.603 107.201 108.800 0.007 0.000 2.157 131 G HA2 -0.365 3.595 3.960 0.000 0.000 0.248 131 G HA3 -0.365 3.595 3.960 0.000 0.000 0.248 131 G C 0.990 175.894 174.900 0.006 0.000 0.979 131 G CA 0.450 45.554 45.100 0.006 0.000 0.650 131 G HN 0.535 nan 8.290 nan 0.000 0.529 132 K N -0.122 120.282 120.400 0.007 0.000 2.361 132 K HA 0.362 4.682 4.320 0.000 0.000 0.196 132 K C 2.063 178.667 176.600 0.007 0.000 1.039 132 K CA 0.669 56.961 56.287 0.008 0.000 1.001 132 K CB 0.044 32.549 32.500 0.009 0.000 0.795 132 K HN 1.260 nan 8.250 nan 0.000 0.495 133 G N 1.547 110.351 108.800 0.007 0.000 2.162 133 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 133 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 133 G C 0.078 174.982 174.900 0.006 0.000 0.976 133 G CA 0.528 45.632 45.100 0.006 0.000 0.655 133 G HN 0.290 nan 8.290 nan 0.000 0.533 134 V N -1.719 118.199 119.914 0.008 0.000 2.971 134 V HA 0.888 5.008 4.120 0.000 0.000 0.309 134 V C 0.061 176.161 176.094 0.010 0.000 1.130 134 V CA -1.017 61.288 62.300 0.008 0.000 0.964 134 V CB 2.127 33.955 31.823 0.009 0.000 1.029 134 V HN 1.096 nan 8.190 nan 0.000 0.427 135 I N 0.823 121.399 120.570 0.010 0.000 2.797 135 I HA 0.696 4.866 4.170 0.000 0.000 0.307 135 I C -0.594 175.530 176.117 0.012 0.000 1.033 135 I CA -1.185 60.122 61.300 0.011 0.000 1.071 135 I CB 2.116 40.121 38.000 0.009 0.000 1.255 135 I HN 0.616 nan 8.210 nan 0.000 0.445 136 L N 2.668 123.900 121.223 0.015 0.000 2.395 136 L HA 0.359 4.699 4.340 0.000 0.000 0.269 136 L C 0.907 177.784 176.870 0.013 0.000 1.133 136 L CA -0.403 54.447 54.840 0.017 0.000 0.812 136 L CB 1.325 43.398 42.059 0.024 0.000 1.125 136 L HN 0.843 nan 8.230 nan 0.000 0.452 137 T N -1.140 113.421 114.554 0.012 0.000 2.814 137 T HA 0.390 4.740 4.350 0.000 0.000 0.284 137 T C 1.122 175.826 174.700 0.008 0.000 0.998 137 T CA -0.120 61.984 62.100 0.008 0.000 0.935 137 T CB 1.311 70.183 68.868 0.006 0.000 1.167 137 T HN 0.607 nan 8.240 nan 0.000 0.545 138 A N -0.087 122.735 122.820 0.003 0.000 1.898 138 A HA -0.063 4.257 4.320 0.000 0.000 0.216 138 A C 2.405 179.991 177.584 0.003 0.000 1.181 138 A CA 1.922 53.959 52.037 -0.000 0.000 0.620 138 A CB -1.297 17.699 19.000 -0.006 0.000 0.819 138 A HN 0.858 nan 8.150 nan 0.000 0.442 139 Q N 0.044 119.846 119.800 0.003 0.000 2.084 139 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 139 Q C 1.933 177.944 176.000 0.018 0.000 0.978 139 Q CA 2.280 58.086 55.803 0.005 0.000 0.844 139 Q CB -1.038 27.700 28.738 0.000 0.000 0.898 139 Q HN 0.474 nan 8.270 nan 0.000 0.426 140 G N -0.596 108.217 108.800 0.021 0.000 2.421 140 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 140 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 140 G C 1.596 176.526 174.900 0.049 0.000 1.171 140 G CA 0.942 46.062 45.100 0.032 0.000 0.775 140 G HN 0.450 nan 8.290 nan 0.000 0.543 141 S N -0.184 115.542 115.700 0.042 0.000 2.368 141 S HA -0.127 4.343 4.470 0.000 0.000 0.225 141 S C 2.530 177.182 174.600 0.086 0.000 1.030 141 S CA 2.208 60.441 58.200 0.055 0.000 0.999 141 S CB -0.546 62.670 63.200 0.026 0.000 0.844 141 S HN 0.391 nan 8.310 nan 0.000 0.459 142 T N 2.429 117.020 114.554 0.061 0.000 2.777 142 T HA 0.045 4.395 4.350 0.000 0.000 0.266 142 T C 1.723 176.507 174.700 0.140 0.000 1.040 142 T CA 1.351 63.497 62.100 0.077 0.000 1.141 142 T CB -0.309 68.573 68.868 0.024 0.000 0.868 142 T HN 0.303 nan 8.240 nan 0.000 0.444 143 L N 0.201 121.489 121.223 0.108 0.000 2.072 143 L HA 0.007 4.347 4.340 0.000 0.000 0.205 143 L C 2.401 179.391 176.870 0.201 0.000 1.079 143 L CA 0.627 55.553 54.840 0.143 0.000 0.752 143 L CB -0.454 41.655 42.059 0.083 0.000 0.906 143 L HN 0.205 nan 8.230 nan 0.000 0.436 144 L N -0.739 120.572 121.223 0.146 0.000 2.046 144 L HA -0.261 4.079 4.340 0.000 0.000 0.208 144 L C 2.664 179.615 176.870 0.136 0.000 1.077 144 L CA 1.829 56.740 54.840 0.120 0.000 0.747 144 L CB -0.876 41.236 42.059 0.089 0.000 0.896 144 L HN 0.295 nan 8.230 nan 0.000 0.432 145 H N -1.431 117.691 119.070 0.087 0.000 2.353 145 H HA -0.248 4.308 4.556 0.000 0.000 0.300 145 H C 2.117 177.512 175.328 0.113 0.000 1.090 145 H CA 2.178 58.271 56.048 0.076 0.000 1.327 145 H CB -0.198 29.608 29.762 0.074 0.000 1.383 145 H HN 0.459 nan 8.280 nan 0.000 0.508 146 F N 1.392 121.407 119.950 0.108 0.000 2.102 146 F HA -0.192 4.335 4.527 0.000 0.000 0.298 146 F C 2.357 178.202 175.800 0.075 0.000 1.105 146 F CA 1.091 59.155 58.000 0.106 0.000 1.239 146 F CB -0.444 38.612 39.000 0.094 0.000 0.991 146 F HN 0.055 nan 8.300 nan 0.000 0.474 147 I N 0.655 121.212 120.570 -0.022 0.000 2.226 147 I HA -0.259 3.911 4.170 0.000 0.000 0.245 147 I C 2.265 178.257 176.117 -0.207 0.000 1.100 147 I CA 1.453 62.660 61.300 -0.156 0.000 1.374 147 I CB -1.346 36.655 38.000 0.000 0.000 1.057 147 I HN 0.217 nan 8.210 nan 0.000 0.413 148 K N 0.687 120.982 120.400 -0.176 0.000 2.097 148 K HA -0.199 4.121 4.320 0.000 0.000 0.206 148 K C 2.158 178.504 176.600 -0.425 0.000 1.049 148 K CA 1.150 57.307 56.287 -0.217 0.000 0.933 148 K CB -0.114 32.295 32.500 -0.153 0.000 0.717 148 K HN 0.203 nan 8.250 nan 0.000 0.442 149 K N 0.373 120.463 120.400 -0.516 0.000 2.097 149 K HA -0.164 4.156 4.320 0.000 0.000 0.206 149 K C 1.644 177.662 176.600 -0.971 0.000 1.049 149 K CA 1.348 57.193 56.287 -0.737 0.000 0.933 149 K CB 0.069 32.194 32.500 -0.624 0.000 0.717 149 K HN 0.346 nan 8.250 nan 0.000 0.442 150 H N -0.830 117.870 119.070 -0.618 0.000 2.547 150 H HA 0.107 4.663 4.556 0.000 0.000 0.272 150 H C 1.917 177.045 175.328 -0.334 0.000 0.971 150 H CA 0.805 56.567 56.048 -0.477 0.000 1.245 150 H CB 0.555 29.985 29.762 -0.553 0.000 1.440 150 H HN 0.206 nan 8.280 nan 0.000 0.540 151 I N -1.099 119.333 120.570 -0.230 0.000 3.172 151 I HA -0.105 4.065 4.170 0.000 0.000 0.278 151 I C 1.199 177.310 176.117 -0.011 0.000 1.174 151 I CA 0.309 61.553 61.300 -0.094 0.000 1.445 151 I CB 0.302 38.258 38.000 -0.074 0.000 1.175 151 I HN 0.230 nan 8.210 nan 0.000 0.447 152 H N -0.145 118.865 119.070 -0.100 0.000 4.823 152 H HA -0.258 4.298 4.556 0.000 0.000 0.064 152 H C 0.975 176.265 175.328 -0.062 0.000 0.599 152 H CA 1.903 57.898 56.048 -0.090 0.000 0.956 152 H CB -0.998 28.715 29.762 -0.082 0.000 0.432 152 H HN 0.378 nan 8.280 nan 0.000 0.798 153 E N 0.000 120.256 120.200 0.094 0.000 0.000 153 E HA 0.000 4.350 4.350 0.000 0.000 0.000 153 E CA 0.000 56.423 56.400 0.039 0.000 0.000 153 E CB 0.000 29.716 29.700 0.026 0.000 0.000 153 E HN 0.000 nan 8.360 nan 0.000 0.000