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_9 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 0.000 176.299 176.300 -0.002 0.000 1.140 101 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 101 M CB 0.000 32.600 32.600 0.001 0.000 1.302 102 V N 0.828 120.741 119.914 -0.003 0.000 2.332 102 V HA -0.030 4.091 4.120 0.002 0.000 0.248 102 V C 0.988 177.079 176.094 -0.004 0.000 1.055 102 V CA 1.658 63.955 62.300 -0.005 0.000 1.038 102 V CB -0.360 31.459 31.823 -0.007 0.000 0.651 102 V HN 0.621 nan 8.190 nan 0.000 0.450 103 I N 0.162 120.731 120.570 -0.002 0.000 2.448 103 I HA 0.568 4.739 4.170 0.002 0.000 0.281 103 I C -0.001 176.118 176.117 0.003 0.000 1.027 103 I CA -0.319 60.981 61.300 0.000 0.000 1.111 103 I CB 1.339 39.339 38.000 0.001 0.000 1.236 103 I HN 0.122 nan 8.210 nan 0.000 0.452 104 A N 4.142 126.964 122.820 0.003 0.000 2.252 104 A HA 0.500 4.822 4.320 0.002 0.000 0.305 104 A C 1.209 178.797 177.584 0.006 0.000 1.097 104 A CA -0.256 51.783 52.037 0.004 0.000 0.849 104 A CB 0.600 19.602 19.000 0.003 0.000 1.142 104 A HN 0.688 nan 8.150 nan 0.000 0.499 105 T N 0.762 115.320 114.554 0.006 0.000 2.720 105 T HA -0.164 4.188 4.350 0.002 0.000 0.268 105 T C 1.274 175.978 174.700 0.007 0.000 1.037 105 T CA 2.170 64.274 62.100 0.008 0.000 1.144 105 T CB -0.435 68.437 68.868 0.007 0.000 0.864 105 T HN 0.885 nan 8.240 nan 0.000 0.444 106 D N 1.126 121.530 120.400 0.005 0.000 2.371 106 D HA -0.076 4.566 4.640 0.002 0.000 0.221 106 D C 1.145 177.447 176.300 0.005 0.000 0.986 106 D CA 0.530 54.533 54.000 0.005 0.000 0.899 106 D CB -0.384 40.418 40.800 0.004 0.000 0.902 106 D HN 0.256 nan 8.370 nan 0.000 0.530 107 D N -0.232 120.170 120.400 0.005 0.000 2.347 107 D HA 0.083 4.725 4.640 0.002 0.000 0.213 107 D C 1.789 178.093 176.300 0.007 0.000 0.985 107 D CA 0.258 54.260 54.000 0.004 0.000 0.879 107 D CB 0.553 41.355 40.800 0.002 0.000 0.919 107 D HN 0.336 nan 8.370 nan 0.000 0.526 108 L N -0.105 121.124 121.223 0.009 0.000 2.577 108 L HA 0.213 4.554 4.340 0.002 0.000 0.225 108 L C 0.675 177.554 176.870 0.014 0.000 1.053 108 L CA 0.134 54.982 54.840 0.014 0.000 0.866 108 L CB 0.469 42.538 42.059 0.016 0.000 1.132 108 L HN -0.069 nan 8.230 nan 0.000 0.486 109 E N -0.477 119.730 120.200 0.012 0.000 2.412 109 E HA 0.529 4.880 4.350 0.002 0.000 0.279 109 E C -1.164 175.441 176.600 0.009 0.000 0.984 109 E CA -0.776 55.631 56.400 0.011 0.000 0.788 109 E CB 2.214 31.921 29.700 0.013 0.000 1.277 109 E HN -0.078 nan 8.360 nan 0.000 0.455 110 T N -1.603 112.956 114.554 0.008 0.000 2.883 110 T HA 0.400 4.751 4.350 0.002 0.000 0.301 110 T C -0.210 174.494 174.700 0.006 0.000 1.158 110 T CA -0.798 61.306 62.100 0.006 0.000 1.007 110 T CB 1.280 70.151 68.868 0.005 0.000 1.186 110 T HN 0.388 nan 8.240 nan 0.000 0.499 111 T N 1.571 116.128 114.554 0.005 0.000 2.891 111 T HA 0.074 4.425 4.350 0.002 0.000 0.296 111 T C 0.812 175.515 174.700 0.005 0.000 1.025 111 T CA -0.185 61.917 62.100 0.005 0.000 1.149 111 T CB -0.439 68.431 68.868 0.004 0.000 1.007 111 T HN 0.971 nan 8.240 nan 0.000 0.528 112 C N 8.425 127.728 119.300 0.005 0.000 2.651 112 C HA 0.186 4.647 4.460 0.002 0.000 0.410 112 C C -0.263 174.729 174.990 0.004 0.000 1.372 112 C CA -1.854 57.167 59.018 0.005 0.000 1.707 112 C CB -0.136 27.608 27.740 0.006 0.000 2.501 112 C HN 0.695 nan 8.230 nan 0.000 0.598 113 P HA -0.083 nan 4.420 nan 0.000 0.220 113 P C 0.867 178.169 177.300 0.003 0.000 1.148 113 P CA 1.572 64.674 63.100 0.003 0.000 0.803 113 P CB 0.101 31.803 31.700 0.003 0.000 0.782 114 N N 0.032 118.734 118.700 0.004 0.000 2.216 114 N HA -0.087 4.654 4.740 0.002 0.000 0.183 114 N C 1.740 177.252 175.510 0.003 0.000 1.017 114 N CA 1.534 54.586 53.050 0.003 0.000 0.861 114 N CB -0.862 37.628 38.487 0.004 0.000 0.986 114 N HN 0.360 nan 8.380 nan 0.000 0.428 115 C N -1.989 117.313 119.300 0.004 0.000 3.228 115 C HA 0.439 4.901 4.460 0.002 0.000 0.290 115 C C 0.379 175.371 174.990 0.003 0.000 1.301 115 C CA -0.706 58.314 59.018 0.003 0.000 1.703 115 C CB -0.714 27.028 27.740 0.004 0.000 2.141 115 C HN 0.260 nan 8.230 nan 0.000 0.656 116 N N 1.216 119.918 118.700 0.003 0.000 2.741 116 N HA -0.149 4.593 4.740 0.002 0.000 0.251 116 N C 1.030 176.541 175.510 0.003 0.000 1.112 116 N CA 1.924 54.976 53.050 0.003 0.000 0.750 116 N CB -1.657 36.831 38.487 0.003 0.000 1.119 116 N HN 1.521 nan 8.380 nan 0.000 0.561 117 G N -2.024 106.778 108.800 0.004 0.000 2.176 117 G HA2 -0.328 3.633 3.960 0.002 0.000 0.232 117 G HA3 -0.328 3.633 3.960 0.002 0.000 0.232 117 G C 0.927 175.830 174.900 0.004 0.000 0.986 117 G CA 1.275 46.377 45.100 0.004 0.000 0.643 117 G HN 1.095 nan 8.290 nan 0.000 0.522 118 S N -0.209 115.494 115.700 0.004 0.000 2.414 118 S HA 0.367 4.838 4.470 0.002 0.000 0.227 118 S C 2.404 177.007 174.600 0.004 0.000 1.022 118 S CA 1.689 59.891 58.200 0.003 0.000 0.958 118 S CB -0.095 63.106 63.200 0.003 0.000 0.797 118 S HN 2.386 nan 8.310 nan 0.000 0.493 119 G N 1.248 110.050 108.800 0.004 0.000 2.148 119 G HA2 -0.196 3.765 3.960 0.002 0.000 0.254 119 G HA3 -0.196 3.765 3.960 0.002 0.000 0.254 119 G C -0.001 174.901 174.900 0.004 0.000 0.981 119 G CA 0.167 45.269 45.100 0.004 0.000 0.670 119 G HN 0.575 nan 8.290 nan 0.000 0.528 120 R N -0.123 120.379 120.500 0.004 0.000 2.750 120 R HA 0.657 4.998 4.340 0.002 0.000 0.281 120 R C -0.587 175.715 176.300 0.003 0.000 0.972 120 R CA -0.831 55.271 56.100 0.003 0.000 0.912 120 R CB 1.724 32.026 30.300 0.003 0.000 1.187 120 R HN 0.394 nan 8.270 nan 0.000 0.464 121 E N 2.096 122.297 120.200 0.003 0.000 3.386 121 E HA 0.096 4.448 4.350 0.002 0.000 0.236 121 E C -0.782 175.820 176.600 0.003 0.000 1.227 121 E CA -0.257 56.145 56.400 0.003 0.000 0.970 121 E CB 0.573 30.275 29.700 0.003 0.000 1.343 121 E HN 0.301 nan 8.360 nan 0.000 0.397 122 E N 2.251 122.453 120.200 0.002 0.000 2.892 122 E HA -0.095 4.256 4.350 0.002 0.000 0.273 122 E C -1.567 175.035 176.600 0.002 0.000 0.921 122 E CA -0.209 56.193 56.400 0.002 0.000 0.968 122 E CB 0.352 30.053 29.700 0.002 0.000 0.941 122 E HN 0.454 nan 8.360 nan 0.000 0.492 123 P HA 0.166 nan 4.420 nan 0.000 0.254 123 P C -0.269 177.033 177.300 0.002 0.000 1.494 123 P CA 0.196 63.297 63.100 0.002 0.000 0.961 123 P CB 0.692 32.393 31.700 0.002 0.000 1.493 124 E N 1.225 121.426 120.200 0.002 0.000 2.299 124 E HA 0.435 4.786 4.350 0.002 0.000 0.260 124 E C -2.656 173.945 176.600 0.003 0.000 0.944 124 E CA -2.436 53.965 56.400 0.003 0.000 0.815 124 E CB 1.093 30.795 29.700 0.003 0.000 1.252 124 E HN 0.082 nan 8.360 nan 0.000 0.418 125 P HA 0.048 nan 4.420 nan 0.000 0.274 125 P C 0.122 177.425 177.300 0.004 0.000 1.231 125 P CA -0.386 62.717 63.100 0.004 0.000 0.790 125 P CB 0.620 32.322 31.700 0.004 0.000 0.951 126 C N 4.977 124.280 119.300 0.004 0.000 2.648 126 C HA 0.144 4.605 4.460 0.002 0.000 0.415 126 C C -0.954 174.039 174.990 0.005 0.000 1.366 126 C CA -1.253 57.768 59.018 0.005 0.000 1.756 126 C CB -0.950 26.793 27.740 0.005 0.000 2.549 126 C HN 0.445 nan 8.230 nan 0.000 0.597 127 P HA -0.075 nan 4.420 nan 0.000 0.221 127 P C 1.386 178.690 177.300 0.007 0.000 1.150 127 P CA 1.277 64.381 63.100 0.006 0.000 0.800 127 P CB -0.034 31.669 31.700 0.005 0.000 0.787 128 K N -0.041 120.363 120.400 0.006 0.000 2.116 128 K HA -0.063 4.259 4.320 0.002 0.000 0.203 128 K C 1.298 177.903 176.600 0.008 0.000 1.052 128 K CA 1.600 57.892 56.287 0.007 0.000 0.952 128 K CB -0.118 32.386 32.500 0.006 0.000 0.729 128 K HN 0.254 nan 8.250 nan 0.000 0.446 129 C N -0.774 118.531 119.300 0.008 0.000 3.183 129 C HA 0.394 4.856 4.460 0.002 0.000 0.285 129 C C 0.694 175.689 174.990 0.009 0.000 1.313 129 C CA -0.822 58.202 59.018 0.009 0.000 1.711 129 C CB -0.717 27.028 27.740 0.008 0.000 2.135 129 C HN 0.538 nan 8.230 nan 0.000 0.651 130 L N 1.680 122.907 121.223 0.008 0.000 3.839 130 L HA -0.055 4.286 4.340 0.002 0.000 0.416 130 L C 1.234 178.108 176.870 0.007 0.000 1.195 130 L CA 1.401 56.246 54.840 0.008 0.000 0.946 130 L CB -1.481 40.584 42.059 0.009 0.000 1.891 130 L HN 1.447 nan 8.230 nan 0.000 0.963 131 G N -1.518 107.286 108.800 0.006 0.000 2.179 131 G HA2 -0.384 3.578 3.960 0.002 0.000 0.260 131 G HA3 -0.384 3.578 3.960 0.002 0.000 0.260 131 G C 1.044 175.948 174.900 0.006 0.000 0.977 131 G CA 0.524 45.628 45.100 0.006 0.000 0.641 131 G HN 0.561 nan 8.290 nan 0.000 0.533 132 K N -0.130 120.274 120.400 0.007 0.000 2.305 132 K HA 0.354 4.675 4.320 0.002 0.000 0.199 132 K C 2.087 178.691 176.600 0.007 0.000 1.047 132 K CA 0.731 57.022 56.287 0.007 0.000 0.976 132 K CB 0.019 32.524 32.500 0.009 0.000 0.765 132 K HN 1.293 nan 8.250 nan 0.000 0.474 133 G N 1.360 110.163 108.800 0.006 0.000 2.179 133 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 133 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 133 G C 0.099 175.003 174.900 0.006 0.000 0.977 133 G CA 0.365 45.469 45.100 0.006 0.000 0.641 133 G HN 0.282 nan 8.290 nan 0.000 0.533 134 V N -1.436 118.483 119.914 0.007 0.000 3.049 134 V HA 0.896 5.017 4.120 0.002 0.000 0.309 134 V C 0.092 176.192 176.094 0.009 0.000 1.148 134 V CA -1.007 61.298 62.300 0.008 0.000 0.990 134 V CB 2.139 33.967 31.823 0.009 0.000 1.039 134 V HN 1.115 nan 8.190 nan 0.000 0.430 135 I N 0.555 121.130 120.570 0.009 0.000 2.797 135 I HA 0.691 4.862 4.170 0.002 0.000 0.307 135 I C -0.569 175.556 176.117 0.012 0.000 1.033 135 I CA -1.171 60.136 61.300 0.011 0.000 1.071 135 I CB 2.091 40.096 38.000 0.009 0.000 1.255 135 I HN 0.624 nan 8.210 nan 0.000 0.445 136 L N 2.863 124.096 121.223 0.015 0.000 2.417 136 L HA 0.340 4.681 4.340 0.002 0.000 0.268 136 L C 0.950 177.828 176.870 0.014 0.000 1.158 136 L CA -0.382 54.468 54.840 0.017 0.000 0.819 136 L CB 1.164 43.238 42.059 0.024 0.000 1.112 136 L HN 0.834 nan 8.230 nan 0.000 0.458 137 T N -1.073 113.488 114.554 0.013 0.000 2.814 137 T HA 0.394 4.745 4.350 0.002 0.000 0.284 137 T C 1.156 175.861 174.700 0.009 0.000 0.998 137 T CA -0.136 61.969 62.100 0.009 0.000 0.935 137 T CB 1.318 70.190 68.868 0.007 0.000 1.167 137 T HN 0.608 nan 8.240 nan 0.000 0.545 138 A N -0.044 122.778 122.820 0.004 0.000 1.902 138 A HA -0.086 4.235 4.320 0.002 0.000 0.217 138 A C 2.396 179.983 177.584 0.005 0.000 1.181 138 A CA 2.005 54.043 52.037 0.001 0.000 0.623 138 A CB -1.315 17.683 19.000 -0.004 0.000 0.818 138 A HN 0.869 nan 8.150 nan 0.000 0.443 139 Q N -0.038 119.765 119.800 0.005 0.000 2.119 139 Q HA -0.010 4.331 4.340 0.002 0.000 0.201 139 Q C 1.897 177.909 176.000 0.020 0.000 0.972 139 Q CA 2.084 57.891 55.803 0.007 0.000 0.847 139 Q CB -0.935 27.804 28.738 0.002 0.000 0.903 139 Q HN 0.484 nan 8.270 nan 0.000 0.433 140 G N -0.515 108.299 108.800 0.023 0.000 2.421 140 G HA2 -0.282 3.680 3.960 0.002 0.000 0.216 140 G HA3 -0.282 3.680 3.960 0.002 0.000 0.216 140 G C 1.557 176.487 174.900 0.050 0.000 1.171 140 G CA 0.942 46.063 45.100 0.034 0.000 0.775 140 G HN 0.457 nan 8.290 nan 0.000 0.543 141 S N -0.024 115.703 115.700 0.044 0.000 2.359 141 S HA -0.153 4.319 4.470 0.002 0.000 0.224 141 S C 2.507 177.162 174.600 0.092 0.000 1.035 141 S CA 2.368 60.603 58.200 0.060 0.000 1.018 141 S CB -0.759 62.460 63.200 0.031 0.000 0.876 141 S HN 0.361 nan 8.310 nan 0.000 0.448 142 T N 2.810 117.402 114.554 0.064 0.000 2.684 142 T HA -0.046 4.306 4.350 0.002 0.000 0.267 142 T C 1.737 176.526 174.700 0.147 0.000 1.036 142 T CA 1.698 63.845 62.100 0.079 0.000 1.148 142 T CB -0.437 68.446 68.868 0.025 0.000 0.863 142 T HN 0.337 nan 8.240 nan 0.000 0.436 143 L N -0.029 121.263 121.223 0.116 0.000 2.027 143 L HA -0.004 4.338 4.340 0.002 0.000 0.206 143 L C 2.469 179.462 176.870 0.205 0.000 1.074 143 L CA 0.759 55.693 54.840 0.156 0.000 0.745 143 L CB -0.522 41.594 42.059 0.095 0.000 0.898 143 L HN 0.206 nan 8.230 nan 0.000 0.433 144 L N -0.684 120.626 121.223 0.145 0.000 2.046 144 L HA -0.261 4.080 4.340 0.002 0.000 0.208 144 L C 2.711 179.655 176.870 0.124 0.000 1.077 144 L CA 1.751 56.659 54.840 0.112 0.000 0.747 144 L CB -0.795 41.313 42.059 0.082 0.000 0.896 144 L HN 0.286 nan 8.230 nan 0.000 0.432 145 H N -1.404 117.715 119.070 0.082 0.000 2.353 145 H HA -0.257 4.301 4.556 0.004 0.000 0.300 145 H C 2.130 177.520 175.328 0.105 0.000 1.090 145 H CA 2.268 58.358 56.048 0.070 0.000 1.327 145 H CB -0.233 29.572 29.762 0.072 0.000 1.383 145 H HN 0.454 nan 8.280 nan 0.000 0.508 146 F N 1.448 121.460 119.950 0.104 0.000 2.102 146 F HA -0.213 4.315 4.527 0.001 0.000 0.298 146 F C 2.394 178.234 175.800 0.067 0.000 1.105 146 F CA 1.181 59.242 58.000 0.102 0.000 1.239 146 F CB -0.529 38.534 39.000 0.104 0.000 0.991 146 F HN 0.060 nan 8.300 nan 0.000 0.474 147 I N 0.866 121.390 120.570 -0.076 0.000 2.179 147 I HA -0.280 3.892 4.170 0.002 0.000 0.242 147 I C 2.278 178.257 176.117 -0.229 0.000 1.088 147 I CA 1.558 62.736 61.300 -0.204 0.000 1.357 147 I CB -1.425 36.557 38.000 -0.031 0.000 1.051 147 I HN 0.231 nan 8.210 nan 0.000 0.409 148 K N 0.631 120.919 120.400 -0.187 0.000 2.097 148 K HA -0.211 4.111 4.320 0.002 0.000 0.206 148 K C 2.111 178.459 176.600 -0.419 0.000 1.049 148 K CA 1.150 57.302 56.287 -0.225 0.000 0.933 148 K CB -0.165 32.239 32.500 -0.160 0.000 0.717 148 K HN 0.237 nan 8.250 nan 0.000 0.442 149 K N 0.563 120.660 120.400 -0.505 0.000 2.063 149 K HA -0.182 4.139 4.320 0.002 0.000 0.208 149 K C 1.747 177.810 176.600 -0.894 0.000 1.048 149 K CA 1.429 57.296 56.287 -0.700 0.000 0.928 149 K CB 0.039 32.176 32.500 -0.607 0.000 0.713 149 K HN 0.327 nan 8.250 nan 0.000 0.442 150 H N -0.995 117.732 119.070 -0.571 0.000 2.562 150 H HA 0.109 4.666 4.556 0.002 0.000 0.267 150 H C 1.827 176.969 175.328 -0.309 0.000 0.959 150 H CA 0.833 56.615 56.048 -0.443 0.000 1.204 150 H CB 0.566 30.033 29.762 -0.493 0.000 1.430 150 H HN 0.229 nan 8.280 nan 0.000 0.545 151 I N -1.097 119.346 120.570 -0.212 0.000 3.172 151 I HA -0.101 4.070 4.170 0.002 0.000 0.278 151 I C 1.183 177.299 176.117 -0.002 0.000 1.174 151 I CA 0.256 61.505 61.300 -0.084 0.000 1.445 151 I CB 0.308 38.265 38.000 -0.072 0.000 1.175 151 I HN 0.224 nan 8.210 nan 0.000 0.447 152 H N -0.230 118.781 119.070 -0.099 0.000 4.905 152 H HA -0.208 4.348 4.556 0.000 0.000 0.065 152 H C 0.678 175.968 175.328 -0.062 0.000 0.584 152 H CA 1.836 57.830 56.048 -0.089 0.000 0.984 152 H CB -1.188 28.526 29.762 -0.079 0.000 0.446 152 H HN 0.293 nan 8.280 nan 0.000 0.786 153 E N 0.000 120.251 120.200 0.085 0.000 0.000 153 E HA 0.000 4.351 4.350 0.002 0.000 0.000 153 E CA 0.000 56.420 56.400 0.033 0.000 0.000 153 E CB 0.000 29.712 29.700 0.020 0.000 0.000 153 E HN 0.000 nan 8.360 nan 0.000 0.000