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_H 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 0.000 176.299 176.300 -0.002 0.000 1.140 101 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 101 M CB 0.000 32.600 32.600 0.000 0.000 1.302 102 V N 0.635 120.547 119.914 -0.004 0.000 2.255 102 V HA -0.058 4.063 4.120 0.000 0.000 0.247 102 V C 1.058 177.149 176.094 -0.005 0.000 1.051 102 V CA 1.729 64.025 62.300 -0.006 0.000 1.018 102 V CB -0.430 31.388 31.823 -0.008 0.000 0.641 102 V HN 0.634 nan 8.190 nan 0.000 0.445 103 I N 0.319 120.887 120.570 -0.003 0.000 2.437 103 I HA 0.565 4.735 4.170 0.000 0.000 0.279 103 I C 0.016 176.134 176.117 0.002 0.000 1.028 103 I CA -0.303 60.996 61.300 -0.001 0.000 1.142 103 I CB 1.269 39.268 38.000 -0.002 0.000 1.266 103 I HN 0.162 nan 8.210 nan 0.000 0.461 104 A N 4.122 126.943 122.820 0.002 0.000 2.252 104 A HA 0.476 4.796 4.320 0.000 0.000 0.305 104 A C 1.258 178.845 177.584 0.005 0.000 1.097 104 A CA -0.265 51.774 52.037 0.003 0.000 0.849 104 A CB 0.578 19.580 19.000 0.002 0.000 1.142 104 A HN 0.691 nan 8.150 nan 0.000 0.499 105 T N 0.558 115.116 114.554 0.006 0.000 2.665 105 T HA -0.153 4.197 4.350 0.000 0.000 0.268 105 T C 1.014 175.718 174.700 0.007 0.000 1.035 105 T CA 2.278 64.382 62.100 0.007 0.000 1.151 105 T CB -0.387 68.485 68.868 0.007 0.000 0.862 105 T HN 0.690 nan 8.240 nan 0.000 0.438 106 D N 0.970 121.373 120.400 0.005 0.000 2.351 106 D HA -0.051 4.589 4.640 0.000 0.000 0.216 106 D C 1.514 177.817 176.300 0.004 0.000 0.968 106 D CA 0.656 54.658 54.000 0.004 0.000 0.899 106 D CB -0.281 40.520 40.800 0.003 0.000 0.907 106 D HN 0.375 nan 8.370 nan 0.000 0.514 107 D N -0.685 119.717 120.400 0.004 0.000 2.348 107 D HA 0.060 4.701 4.640 0.000 0.000 0.211 107 D C 1.905 178.208 176.300 0.005 0.000 0.998 107 D CA 0.205 54.207 54.000 0.003 0.000 0.873 107 D CB 0.494 41.295 40.800 0.001 0.000 0.925 107 D HN 0.279 nan 8.370 nan 0.000 0.524 108 L N -0.119 121.109 121.223 0.008 0.000 2.547 108 L HA 0.214 4.554 4.340 0.000 0.000 0.218 108 L C 0.730 177.607 176.870 0.013 0.000 1.048 108 L CA 0.153 55.000 54.840 0.012 0.000 0.859 108 L CB 0.396 42.464 42.059 0.015 0.000 1.128 108 L HN -0.075 nan 8.230 nan 0.000 0.483 109 E N -0.141 120.066 120.200 0.011 0.000 2.383 109 E HA 0.546 4.896 4.350 0.000 0.000 0.275 109 E C -1.125 175.479 176.600 0.008 0.000 0.918 109 E CA -0.768 55.639 56.400 0.010 0.000 0.764 109 E CB 2.308 32.015 29.700 0.012 0.000 1.252 109 E HN -0.052 nan 8.360 nan 0.000 0.449 110 T N -1.400 113.159 114.554 0.007 0.000 2.903 110 T HA 0.369 4.719 4.350 0.000 0.000 0.299 110 T C -0.130 174.573 174.700 0.005 0.000 1.093 110 T CA -0.827 61.276 62.100 0.005 0.000 1.002 110 T CB 1.334 70.204 68.868 0.004 0.000 1.127 110 T HN 0.375 nan 8.240 nan 0.000 0.488 111 T N 1.777 116.334 114.554 0.004 0.000 2.849 111 T HA 0.043 4.393 4.350 0.000 0.000 0.289 111 T C 0.872 175.574 174.700 0.004 0.000 1.010 111 T CA -0.137 61.966 62.100 0.004 0.000 1.161 111 T CB -0.502 68.368 68.868 0.003 0.000 0.989 111 T HN 0.982 nan 8.240 nan 0.000 0.523 112 C N 8.531 127.834 119.300 0.005 0.000 2.638 112 C HA 0.157 4.617 4.460 0.000 0.000 0.410 112 C C -0.359 174.633 174.990 0.004 0.000 1.404 112 C CA -1.745 57.275 59.018 0.004 0.000 1.651 112 C CB -0.104 27.639 27.740 0.005 0.000 2.495 112 C HN 0.688 nan 8.230 nan 0.000 0.606 113 P HA -0.037 nan 4.420 nan 0.000 0.229 113 P C 0.671 177.973 177.300 0.002 0.000 1.160 113 P CA 1.359 64.461 63.100 0.002 0.000 0.777 113 P CB 0.115 31.816 31.700 0.002 0.000 0.814 114 N N 0.012 118.714 118.700 0.003 0.000 2.305 114 N HA -0.054 4.687 4.740 0.000 0.000 0.179 114 N C 1.717 177.228 175.510 0.003 0.000 1.019 114 N CA 1.325 54.376 53.050 0.003 0.000 0.869 114 N CB -0.891 37.598 38.487 0.003 0.000 1.000 114 N HN 0.327 nan 8.380 nan 0.000 0.431 115 C N -1.171 118.131 119.300 0.003 0.000 3.070 115 C HA 0.432 4.892 4.460 0.000 0.000 0.280 115 C C 0.439 175.431 174.990 0.003 0.000 1.264 115 C CA -0.653 58.367 59.018 0.003 0.000 1.690 115 C CB -0.751 26.991 27.740 0.003 0.000 2.049 115 C HN 0.280 nan 8.230 nan 0.000 0.636 116 N N 1.222 119.923 118.700 0.003 0.000 2.741 116 N HA -0.164 4.577 4.740 0.000 0.000 0.251 116 N C 1.048 176.559 175.510 0.003 0.000 1.112 116 N CA 1.818 54.870 53.050 0.003 0.000 0.750 116 N CB -1.617 36.871 38.487 0.002 0.000 1.119 116 N HN 1.452 nan 8.380 nan 0.000 0.561 117 G N -1.954 106.848 108.800 0.003 0.000 2.201 117 G HA2 -0.325 3.635 3.960 0.000 0.000 0.212 117 G HA3 -0.325 3.635 3.960 0.000 0.000 0.212 117 G C 0.934 175.836 174.900 0.004 0.000 0.994 117 G CA 1.163 46.265 45.100 0.004 0.000 0.644 117 G HN 0.989 nan 8.290 nan 0.000 0.508 118 S N 0.117 115.819 115.700 0.003 0.000 2.406 118 S HA 0.330 4.800 4.470 0.000 0.000 0.228 118 S C 2.500 177.103 174.600 0.003 0.000 1.020 118 S CA 1.783 59.985 58.200 0.003 0.000 0.965 118 S CB -0.274 62.927 63.200 0.003 0.000 0.798 118 S HN 2.412 nan 8.310 nan 0.000 0.488 119 G N 1.218 110.020 108.800 0.004 0.000 2.162 119 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 119 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 119 G C 0.075 174.978 174.900 0.004 0.000 0.976 119 G CA 0.289 45.391 45.100 0.004 0.000 0.655 119 G HN 0.577 nan 8.290 nan 0.000 0.533 120 R N -0.162 120.340 120.500 0.003 0.000 2.854 120 R HA 0.715 5.055 4.340 0.000 0.000 0.271 120 R C -0.394 175.907 176.300 0.003 0.000 0.994 120 R CA -0.836 55.266 56.100 0.003 0.000 0.945 120 R CB 1.604 31.906 30.300 0.003 0.000 1.194 120 R HN 0.398 nan 8.270 nan 0.000 0.476 121 E N 1.668 121.870 120.200 0.003 0.000 3.544 121 E HA 0.098 4.448 4.350 0.000 0.000 0.264 121 E C -0.852 175.749 176.600 0.002 0.000 1.225 121 E CA -0.244 56.158 56.400 0.002 0.000 1.045 121 E CB 0.480 30.181 29.700 0.003 0.000 1.338 121 E HN 0.291 nan 8.360 nan 0.000 0.395 122 E N 2.202 122.403 120.200 0.002 0.000 2.975 122 E HA -0.091 4.259 4.350 0.000 0.000 0.269 122 E C -1.636 174.965 176.600 0.002 0.000 0.905 122 E CA -0.220 56.181 56.400 0.002 0.000 0.967 122 E CB 0.310 30.011 29.700 0.002 0.000 0.925 122 E HN 0.434 nan 8.360 nan 0.000 0.507 123 P HA 0.192 nan 4.420 nan 0.000 0.249 123 P C -0.337 176.964 177.300 0.002 0.000 1.583 123 P CA 0.108 63.209 63.100 0.002 0.000 0.988 123 P CB 0.684 32.385 31.700 0.002 0.000 1.530 124 E N 1.334 121.535 120.200 0.002 0.000 2.263 124 E HA 0.409 4.759 4.350 0.000 0.000 0.264 124 E C -2.649 173.952 176.600 0.003 0.000 0.923 124 E CA -2.523 53.879 56.400 0.002 0.000 0.802 124 E CB 1.308 31.009 29.700 0.002 0.000 1.228 124 E HN 0.076 nan 8.360 nan 0.000 0.417 125 P HA -0.010 nan 4.420 nan 0.000 0.269 125 P C 0.211 177.513 177.300 0.004 0.000 1.209 125 P CA -0.270 62.832 63.100 0.003 0.000 0.776 125 P CB 0.514 32.216 31.700 0.004 0.000 0.876 126 C N 5.630 124.932 119.300 0.004 0.000 2.651 126 C HA 0.132 4.592 4.460 0.000 0.000 0.410 126 C C -0.944 174.049 174.990 0.004 0.000 1.372 126 C CA -1.285 57.735 59.018 0.004 0.000 1.707 126 C CB -1.038 26.704 27.740 0.004 0.000 2.501 126 C HN 0.446 nan 8.230 nan 0.000 0.598 127 P HA -0.083 nan 4.420 nan 0.000 0.222 127 P C 1.331 178.634 177.300 0.005 0.000 1.147 127 P CA 1.248 64.350 63.100 0.005 0.000 0.790 127 P CB -0.033 31.669 31.700 0.004 0.000 0.780 128 K N -0.097 120.306 120.400 0.005 0.000 2.186 128 K HA -0.041 4.279 4.320 0.000 0.000 0.202 128 K C 1.182 177.786 176.600 0.007 0.000 1.052 128 K CA 1.461 57.752 56.287 0.005 0.000 0.965 128 K CB -0.040 32.463 32.500 0.005 0.000 0.746 128 K HN 0.255 nan 8.250 nan 0.000 0.457 129 C N -1.177 118.127 119.300 0.007 0.000 3.491 129 C HA 0.436 4.896 4.460 0.000 0.000 0.298 129 C C 0.926 175.921 174.990 0.008 0.000 1.424 129 C CA -0.807 58.216 59.018 0.008 0.000 1.772 129 C CB -0.719 27.026 27.740 0.007 0.000 2.447 129 C HN 0.538 nan 8.230 nan 0.000 0.670 130 L N 1.375 122.603 121.223 0.007 0.000 3.717 130 L HA -0.183 4.158 4.340 0.000 0.000 0.414 130 L C 1.249 178.123 176.870 0.006 0.000 1.228 130 L CA 0.883 55.727 54.840 0.007 0.000 0.918 130 L CB -1.333 40.731 42.059 0.008 0.000 1.865 130 L HN 1.052 nan 8.230 nan 0.000 0.922 131 G N -0.832 107.971 108.800 0.006 0.000 2.179 131 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 131 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 131 G C 0.804 175.707 174.900 0.006 0.000 0.977 131 G CA 0.559 45.663 45.100 0.005 0.000 0.641 131 G HN 0.535 nan 8.290 nan 0.000 0.533 132 K N -0.067 120.336 120.400 0.006 0.000 2.305 132 K HA 0.333 4.654 4.320 0.000 0.000 0.199 132 K C 2.105 178.709 176.600 0.006 0.000 1.047 132 K CA 0.758 57.049 56.287 0.007 0.000 0.976 132 K CB -0.004 32.501 32.500 0.008 0.000 0.765 132 K HN 1.292 nan 8.250 nan 0.000 0.474 133 G N 1.387 110.190 108.800 0.006 0.000 2.179 133 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 133 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 133 G C 0.133 175.037 174.900 0.006 0.000 0.977 133 G CA 0.407 45.511 45.100 0.005 0.000 0.641 133 G HN 0.264 nan 8.290 nan 0.000 0.533 134 V N -1.259 118.660 119.914 0.007 0.000 3.007 134 V HA 0.901 5.021 4.120 0.000 0.000 0.311 134 V C 0.172 176.271 176.094 0.009 0.000 1.120 134 V CA -1.047 61.257 62.300 0.008 0.000 0.980 134 V CB 2.080 33.908 31.823 0.008 0.000 1.033 134 V HN 1.044 nan 8.190 nan 0.000 0.429 135 I N 0.446 121.021 120.570 0.008 0.000 2.910 135 I HA 0.693 4.863 4.170 0.000 0.000 0.310 135 I C -0.520 175.604 176.117 0.011 0.000 1.043 135 I CA -1.172 60.134 61.300 0.010 0.000 1.053 135 I CB 1.995 40.000 38.000 0.008 0.000 1.242 135 I HN 0.582 nan 8.210 nan 0.000 0.452 136 L N 2.541 123.772 121.223 0.013 0.000 2.417 136 L HA 0.368 4.709 4.340 0.000 0.000 0.268 136 L C 0.855 177.731 176.870 0.011 0.000 1.158 136 L CA -0.400 54.449 54.840 0.015 0.000 0.819 136 L CB 1.237 43.309 42.059 0.021 0.000 1.112 136 L HN 0.833 nan 8.230 nan 0.000 0.458 137 T N -1.162 113.398 114.554 0.011 0.000 2.810 137 T HA 0.407 4.758 4.350 0.000 0.000 0.277 137 T C 1.135 175.839 174.700 0.006 0.000 0.973 137 T CA -0.168 61.936 62.100 0.007 0.000 0.949 137 T CB 1.439 70.310 68.868 0.005 0.000 1.075 137 T HN 0.611 nan 8.240 nan 0.000 0.537 138 A N 0.073 122.894 122.820 0.001 0.000 1.902 138 A HA -0.110 4.211 4.320 0.000 0.000 0.217 138 A C 2.399 179.984 177.584 0.001 0.000 1.181 138 A CA 2.071 54.107 52.037 -0.002 0.000 0.623 138 A CB -1.313 17.682 19.000 -0.008 0.000 0.818 138 A HN 0.874 nan 8.150 nan 0.000 0.443 139 Q N -0.079 119.723 119.800 0.002 0.000 2.084 139 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 139 Q C 1.947 177.956 176.000 0.016 0.000 0.978 139 Q CA 2.267 58.072 55.803 0.003 0.000 0.844 139 Q CB -1.033 27.705 28.738 -0.001 0.000 0.898 139 Q HN 0.480 nan 8.270 nan 0.000 0.426 140 G N -0.579 108.233 108.800 0.019 0.000 2.418 140 G HA2 -0.274 3.687 3.960 0.000 0.000 0.217 140 G HA3 -0.274 3.687 3.960 0.000 0.000 0.217 140 G C 1.573 176.501 174.900 0.047 0.000 1.158 140 G CA 0.982 46.101 45.100 0.031 0.000 0.771 140 G HN 0.460 nan 8.290 nan 0.000 0.545 141 S N -0.209 115.515 115.700 0.040 0.000 2.382 141 S HA -0.111 4.359 4.470 0.000 0.000 0.228 141 S C 2.485 177.133 174.600 0.081 0.000 1.027 141 S CA 2.173 60.405 58.200 0.053 0.000 0.991 141 S CB -0.561 62.653 63.200 0.024 0.000 0.823 141 S HN 0.342 nan 8.310 nan 0.000 0.469 142 T N 2.564 117.151 114.554 0.056 0.000 2.746 142 T HA 0.051 4.401 4.350 0.000 0.000 0.267 142 T C 1.685 176.468 174.700 0.138 0.000 1.039 142 T CA 1.434 63.577 62.100 0.071 0.000 1.142 142 T CB -0.310 68.570 68.868 0.020 0.000 0.866 142 T HN 0.327 nan 8.240 nan 0.000 0.444 143 L N 0.089 121.377 121.223 0.108 0.000 2.072 143 L HA 0.013 4.354 4.340 0.000 0.000 0.205 143 L C 2.412 179.401 176.870 0.199 0.000 1.079 143 L CA 0.683 55.608 54.840 0.141 0.000 0.752 143 L CB -0.465 41.643 42.059 0.082 0.000 0.906 143 L HN 0.212 nan 8.230 nan 0.000 0.436 144 L N -0.757 120.555 121.223 0.147 0.000 2.056 144 L HA -0.245 4.096 4.340 0.000 0.000 0.207 144 L C 2.687 179.639 176.870 0.136 0.000 1.078 144 L CA 1.741 56.654 54.840 0.121 0.000 0.749 144 L CB -0.772 41.339 42.059 0.088 0.000 0.901 144 L HN 0.270 nan 8.230 nan 0.000 0.433 145 H N -1.453 117.665 119.070 0.081 0.000 2.321 145 H HA -0.250 4.306 4.556 0.000 0.000 0.300 145 H C 2.151 177.538 175.328 0.099 0.000 1.087 145 H CA 2.278 58.364 56.048 0.063 0.000 1.319 145 H CB -0.212 29.587 29.762 0.061 0.000 1.379 145 H HN 0.436 nan 8.280 nan 0.000 0.501 146 F N 1.483 121.514 119.950 0.135 0.000 2.069 146 F HA -0.244 4.283 4.527 0.000 0.000 0.298 146 F C 2.419 178.292 175.800 0.122 0.000 1.113 146 F CA 1.321 59.409 58.000 0.148 0.000 1.214 146 F CB -0.557 38.524 39.000 0.135 0.000 0.978 146 F HN 0.056 nan 8.300 nan 0.000 0.474 147 I N 0.863 121.465 120.570 0.054 0.000 2.127 147 I HA -0.309 3.861 4.170 0.000 0.000 0.241 147 I C 2.303 178.328 176.117 -0.154 0.000 1.075 147 I CA 1.666 62.915 61.300 -0.085 0.000 1.334 147 I CB -1.490 36.538 38.000 0.047 0.000 1.040 147 I HN 0.241 nan 8.210 nan 0.000 0.405 148 K N 0.568 120.882 120.400 -0.143 0.000 2.063 148 K HA -0.222 4.099 4.320 0.000 0.000 0.208 148 K C 2.142 178.513 176.600 -0.382 0.000 1.048 148 K CA 1.373 57.538 56.287 -0.204 0.000 0.928 148 K CB -0.180 32.212 32.500 -0.180 0.000 0.713 148 K HN 0.232 nan 8.250 nan 0.000 0.442 149 K N 0.455 120.567 120.400 -0.481 0.000 2.032 149 K HA -0.182 4.138 4.320 0.000 0.000 0.209 149 K C 1.809 177.948 176.600 -0.769 0.000 1.048 149 K CA 1.492 57.371 56.287 -0.679 0.000 0.927 149 K CB 0.018 32.131 32.500 -0.645 0.000 0.712 149 K HN 0.346 nan 8.250 nan 0.000 0.441 150 H N -0.897 117.897 119.070 -0.460 0.000 2.544 150 H HA 0.090 4.647 4.556 0.000 0.000 0.269 150 H C 1.887 177.126 175.328 -0.147 0.000 0.970 150 H CA 0.873 56.727 56.048 -0.322 0.000 1.219 150 H CB 0.506 29.989 29.762 -0.465 0.000 1.421 150 H HN 0.239 nan 8.280 nan 0.000 0.555 151 I N -1.008 119.526 120.570 -0.060 0.000 3.172 151 I HA -0.017 4.153 4.170 0.000 0.000 0.278 151 I C 0.220 176.417 176.117 0.133 0.000 1.174 151 I CA 0.281 61.599 61.300 0.029 0.000 1.445 151 I CB 0.406 38.398 38.000 -0.013 0.000 1.175 151 I HN 0.212 nan 8.210 nan 0.000 0.447 152 H N 0.000 119.009 119.070 -0.101 0.000 2.539 152 H HA 0.000 4.556 4.556 0.000 0.000 0.296 152 H CA 0.000 55.992 56.048 -0.094 0.000 1.023 152 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496