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 2x7a_1_H DATA FIRST_RESID 89 DATA SEQUENCE ATCNHTVXAL XASLDAEKAQ GQKKVEELEG EITTLNHKLQ DASAEVERLR DATA SEQUENCE RENQ 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 89 A HA 0.000 nan 4.320 nan 0.000 0.244 89 A C 0.000 177.620 177.584 0.059 0.000 1.274 89 A CA 0.000 52.049 52.037 0.020 0.000 0.836 89 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 90 T N 0.150 114.759 114.554 0.091 0.000 2.788 90 T HA -0.151 4.199 4.350 0.000 0.000 0.268 90 T C 1.927 176.674 174.700 0.079 0.000 1.044 90 T CA 2.169 64.341 62.100 0.121 0.000 1.139 90 T CB -0.483 68.428 68.868 0.072 0.000 0.867 90 T HN 0.931 nan 8.240 nan 0.000 0.454 91 C N 1.815 121.132 119.300 0.028 0.000 2.446 91 C HA -0.052 4.408 4.460 0.000 0.000 0.277 91 C C 2.601 177.588 174.990 -0.006 0.000 1.275 91 C CA 0.605 59.630 59.018 0.012 0.000 1.727 91 C CB -1.413 26.328 27.740 0.001 0.000 2.010 91 C HN 0.466 nan 8.230 nan 0.000 0.486 92 N N 0.550 119.218 118.700 -0.053 0.000 2.036 92 N HA -0.155 4.585 4.740 0.000 0.000 0.195 92 N C 1.365 176.814 175.510 -0.102 0.000 1.037 92 N CA 2.064 55.048 53.050 -0.111 0.000 0.855 92 N CB -0.933 37.431 38.487 -0.206 0.000 1.033 92 N HN 0.712 nan 8.380 nan 0.000 0.423 93 H N -0.764 118.306 119.070 -0.000 0.000 2.387 93 H HA -0.041 4.515 4.556 0.000 0.000 0.299 93 H C 1.823 177.151 175.328 -0.000 0.000 1.099 93 H CA 1.808 57.856 56.048 -0.000 0.000 1.315 93 H CB -0.076 29.686 29.762 -0.000 0.000 1.380 93 H HN 0.210 nan 8.280 nan 0.000 0.513 94 T N 0.391 115.014 114.554 0.114 0.000 2.770 94 T HA -0.049 4.301 4.350 0.000 0.000 0.263 94 T C 1.275 175.999 174.700 0.039 0.000 1.039 94 T CA 0.543 62.682 62.100 0.066 0.000 1.142 94 T CB -0.191 68.705 68.868 0.046 0.000 0.868 94 T HN -0.021 nan 8.240 nan 0.000 0.435 101 S N -0.280 115.425 115.700 0.009 0.000 2.383 101 S HA -0.066 4.404 4.470 0.000 0.000 0.227 101 S C 1.858 176.461 174.600 0.005 0.000 1.026 101 S CA 1.703 59.907 58.200 0.007 0.000 0.981 101 S CB -0.283 62.921 63.200 0.008 0.000 0.818 101 S HN 0.599 nan 8.310 nan 0.000 0.472 102 L N 1.872 123.098 121.223 0.005 0.000 2.093 102 L HA -0.017 4.323 4.340 0.000 0.000 0.208 102 L C 1.607 178.479 176.870 0.004 0.000 1.085 102 L CA 1.844 56.687 54.840 0.004 0.000 0.755 102 L CB -0.880 41.181 42.059 0.004 0.000 0.904 102 L HN 0.125 nan 8.230 nan 0.000 0.435 103 D N -0.183 120.219 120.400 0.004 0.000 2.097 103 D HA -0.150 4.490 4.640 0.000 0.000 0.195 103 D C 2.213 178.515 176.300 0.003 0.000 0.989 103 D CA 1.556 55.559 54.000 0.003 0.000 0.827 103 D CB -0.149 40.654 40.800 0.004 0.000 0.966 103 D HN 0.447 nan 8.370 nan 0.000 0.456 104 A N 0.756 123.578 122.820 0.004 0.000 1.877 104 A HA -0.227 4.093 4.320 0.000 0.000 0.216 104 A C 2.155 179.741 177.584 0.003 0.000 1.186 104 A CA 2.052 54.091 52.037 0.003 0.000 0.620 104 A CB -0.667 18.335 19.000 0.004 0.000 0.822 104 A HN 0.175 nan 8.150 nan 0.000 0.443 105 E N 0.205 120.406 120.200 0.003 0.000 2.085 105 E HA -0.199 4.151 4.350 0.000 0.000 0.194 105 E C 1.946 178.547 176.600 0.002 0.000 0.994 105 E CA 1.985 58.386 56.400 0.002 0.000 0.801 105 E CB -0.231 29.471 29.700 0.003 0.000 0.743 105 E HN 0.617 nan 8.360 nan 0.000 0.453 106 K N -0.643 119.759 120.400 0.002 0.000 2.097 106 K HA -0.039 4.281 4.320 0.000 0.000 0.205 106 K C 2.054 178.655 176.600 0.002 0.000 1.050 106 K CA 1.048 57.336 56.287 0.002 0.000 0.938 106 K CB -0.112 32.389 32.500 0.002 0.000 0.718 106 K HN 0.205 nan 8.250 nan 0.000 0.442 107 A N 1.222 124.043 122.820 0.002 0.000 1.898 107 A HA -0.194 4.126 4.320 0.000 0.000 0.214 107 A C 2.098 179.682 177.584 0.001 0.000 1.183 107 A CA 1.246 53.284 52.037 0.001 0.000 0.622 107 A CB -0.482 18.518 19.000 0.002 0.000 0.824 107 A HN 0.394 nan 8.150 nan 0.000 0.444 108 Q N -0.188 119.613 119.800 0.001 0.000 2.181 108 Q HA -0.089 4.251 4.340 0.000 0.000 0.205 108 Q C 1.816 177.817 176.000 0.001 0.000 0.980 108 Q CA 1.949 57.753 55.803 0.001 0.000 0.862 108 Q CB -0.565 28.174 28.738 0.002 0.000 0.905 108 Q HN 0.478 nan 8.270 nan 0.000 0.429 109 G N 0.200 109.001 108.800 0.001 0.000 2.396 109 G HA2 -0.256 3.704 3.960 0.000 0.000 0.214 109 G HA3 -0.256 3.704 3.960 0.000 0.000 0.214 109 G C 1.383 176.284 174.900 0.001 0.000 1.166 109 G CA 0.595 45.696 45.100 0.001 0.000 0.793 109 G HN 0.313 nan 8.290 nan 0.000 0.533 110 Q N 1.005 120.805 119.800 0.001 0.000 2.124 110 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 110 Q C 2.378 178.378 176.000 0.001 0.000 0.977 110 Q CA 1.929 57.732 55.803 0.001 0.000 0.850 110 Q CB -0.320 28.418 28.738 0.001 0.000 0.901 110 Q HN 0.621 nan 8.270 nan 0.000 0.429 111 K N -0.548 119.853 120.400 0.001 0.000 2.103 111 K HA -0.165 4.155 4.320 0.000 0.000 0.204 111 K C 1.945 178.546 176.600 0.001 0.000 1.052 111 K CA 1.325 57.612 56.287 0.000 0.000 0.945 111 K CB -0.135 32.365 32.500 0.000 0.000 0.722 111 K HN -0.083 nan 8.250 nan 0.000 0.443 112 K N 1.189 121.589 120.400 0.001 0.000 2.032 112 K HA -0.084 4.236 4.320 0.000 0.000 0.209 112 K C 1.889 178.490 176.600 0.001 0.000 1.048 112 K CA 1.604 57.892 56.287 0.001 0.000 0.927 112 K CB -0.543 31.957 32.500 0.001 0.000 0.712 112 K HN 0.095 nan 8.250 nan 0.000 0.441 113 V N 0.727 120.641 119.914 0.001 0.000 2.295 113 V HA -0.222 3.899 4.120 0.000 0.000 0.246 113 V C 2.333 178.428 176.094 0.001 0.000 1.049 113 V CA 2.220 64.521 62.300 0.002 0.000 1.024 113 V CB -0.491 31.333 31.823 0.001 0.000 0.648 113 V HN 0.475 nan 8.190 nan 0.000 0.447 114 E N 0.011 120.212 120.200 0.001 0.000 2.070 114 E HA -0.268 4.082 4.350 0.000 0.000 0.197 114 E C 2.208 178.808 176.600 0.000 0.000 1.004 114 E CA 1.835 58.235 56.400 0.000 0.000 0.805 114 E CB -0.099 29.601 29.700 -0.001 0.000 0.744 114 E HN 0.681 nan 8.360 nan 0.000 0.451 115 E N -0.204 119.996 120.200 0.000 0.000 2.023 115 E HA -0.227 4.123 4.350 0.000 0.000 0.196 115 E C 2.075 178.676 176.600 0.002 0.000 1.003 115 E CA 1.118 57.518 56.400 0.001 0.000 0.809 115 E CB -0.129 29.572 29.700 0.001 0.000 0.755 115 E HN 0.196 nan 8.360 nan 0.000 0.449 116 L N 1.282 122.507 121.223 0.002 0.000 2.127 116 L HA -0.172 4.168 4.340 0.000 0.000 0.211 116 L C 1.971 178.843 176.870 0.004 0.000 1.089 116 L CA 1.624 56.466 54.840 0.003 0.000 0.757 116 L CB -0.486 41.575 42.059 0.003 0.000 0.899 116 L HN 0.125 nan 8.230 nan 0.000 0.434 117 E N -1.518 118.684 120.200 0.003 0.000 2.299 117 E HA -0.057 4.293 4.350 0.000 0.000 0.193 117 E C 2.140 178.743 176.600 0.004 0.000 0.998 117 E CA 0.619 57.021 56.400 0.004 0.000 0.851 117 E CB -0.144 29.558 29.700 0.003 0.000 0.795 117 E HN 0.542 nan 8.360 nan 0.000 0.492 118 G N 1.041 109.842 108.800 0.002 0.000 2.396 118 G HA2 -0.224 3.736 3.960 0.000 0.000 0.214 118 G HA3 -0.224 3.736 3.960 0.000 0.000 0.214 118 G C 1.299 176.202 174.900 0.004 0.000 1.166 118 G CA 0.229 45.329 45.100 0.001 0.000 0.793 118 G HN 0.149 nan 8.290 nan 0.000 0.533 119 E N 0.103 120.307 120.200 0.006 0.000 2.031 119 E HA -0.102 4.248 4.350 0.000 0.000 0.193 119 E C 2.465 179.074 176.600 0.014 0.000 0.994 119 E CA 0.754 57.160 56.400 0.010 0.000 0.800 119 E CB -0.185 29.520 29.700 0.008 0.000 0.752 119 E HN 0.427 nan 8.360 nan 0.000 0.447 120 I N 0.979 121.557 120.570 0.013 0.000 2.315 120 I HA -0.297 3.873 4.170 0.000 0.000 0.251 120 I C 2.473 178.603 176.117 0.022 0.000 1.125 120 I CA 1.099 62.408 61.300 0.016 0.000 1.392 120 I CB -0.225 37.782 38.000 0.012 0.000 1.065 120 I HN 0.126 nan 8.210 nan 0.000 0.424 121 T N -0.220 114.345 114.554 0.019 0.000 2.639 121 T HA -0.177 4.173 4.350 0.000 0.000 0.261 121 T C 1.905 176.631 174.700 0.043 0.000 1.053 121 T CA 2.129 64.243 62.100 0.024 0.000 1.158 121 T CB -0.334 68.538 68.868 0.006 0.000 0.863 121 T HN 0.356 nan 8.240 nan 0.000 0.413 122 T N 2.731 117.304 114.554 0.032 0.000 2.564 122 T HA -0.173 4.177 4.350 0.000 0.000 0.264 122 T C 1.962 176.712 174.700 0.084 0.000 1.100 122 T CA 1.626 63.757 62.100 0.052 0.000 1.171 122 T CB -0.838 68.049 68.868 0.032 0.000 0.863 122 T HN 0.204 nan 8.240 nan 0.000 0.430 123 L N 0.991 122.245 121.223 0.053 0.000 2.013 123 L HA -0.183 4.157 4.340 0.000 0.000 0.212 123 L C 2.701 179.597 176.870 0.045 0.000 1.073 123 L CA 1.275 56.141 54.840 0.042 0.000 0.753 123 L CB -0.612 41.462 42.059 0.025 0.000 0.890 123 L HN 0.245 nan 8.230 nan 0.000 0.432 124 N N -1.278 117.452 118.700 0.051 0.000 2.223 124 N HA -0.226 4.514 4.740 0.000 0.000 0.185 124 N C 1.743 177.290 175.510 0.062 0.000 1.016 124 N CA 1.055 54.132 53.050 0.045 0.000 0.863 124 N CB -0.275 38.238 38.487 0.043 0.000 0.983 124 N HN 0.490 nan 8.380 nan 0.000 0.429 125 H N 1.756 120.826 119.070 0.000 0.000 2.256 125 H HA -0.081 4.475 4.556 -0.000 0.000 0.301 125 H C 1.724 177.052 175.328 0.000 0.000 1.062 125 H CA 1.809 57.857 56.048 0.000 0.000 1.283 125 H CB 0.148 29.910 29.762 0.000 0.000 1.379 125 H HN 0.231 nan 8.280 nan 0.000 0.493 126 K N 0.824 121.227 120.400 0.004 0.000 2.442 126 K HA -0.090 4.230 4.320 0.000 0.000 0.198 126 K C 2.126 178.684 176.600 -0.069 0.000 1.044 126 K CA 1.070 57.317 56.287 -0.066 0.000 0.948 126 K CB -0.152 32.367 32.500 0.032 0.000 0.762 126 K HN 0.192 nan 8.250 nan 0.000 0.472 127 L N 2.169 123.364 121.223 -0.047 0.000 2.072 127 L HA -0.145 4.195 4.340 0.000 0.000 0.205 127 L C 2.628 179.460 176.870 -0.063 0.000 1.079 127 L CA 1.728 56.545 54.840 -0.040 0.000 0.752 127 L CB -0.534 41.515 42.059 -0.017 0.000 0.906 127 L HN 0.480 nan 8.230 nan 0.000 0.436 128 Q N -1.658 118.085 119.800 -0.094 0.000 2.137 128 Q HA -0.167 4.173 4.340 0.000 0.000 0.198 128 Q C 1.455 177.378 176.000 -0.128 0.000 0.960 128 Q CA 1.397 57.142 55.803 -0.097 0.000 0.847 128 Q CB -0.411 28.272 28.738 -0.091 0.000 0.915 128 Q HN 0.387 nan 8.270 nan 0.000 0.448 129 D N 1.854 122.130 120.400 -0.207 0.000 2.095 129 D HA -0.144 4.496 4.640 0.000 0.000 0.192 129 D C 2.039 178.282 176.300 -0.095 0.000 0.990 129 D CA 2.190 56.083 54.000 -0.178 0.000 0.836 129 D CB -0.520 40.145 40.800 -0.225 0.000 0.979 129 D HN 0.421 nan 8.370 nan 0.000 0.447 130 A N 0.141 122.915 122.820 -0.076 0.000 1.948 130 A HA -0.223 4.097 4.320 0.000 0.000 0.220 130 A C 2.378 179.938 177.584 -0.040 0.000 1.177 130 A CA 2.314 54.323 52.037 -0.046 0.000 0.636 130 A CB -0.848 18.132 19.000 -0.034 0.000 0.815 130 A HN 0.206 nan 8.150 nan 0.000 0.449 131 S N -0.987 114.685 115.700 -0.046 0.000 2.368 131 S HA 0.001 4.471 4.470 0.000 0.000 0.225 131 S C 2.252 176.834 174.600 -0.031 0.000 1.030 131 S CA 1.294 59.474 58.200 -0.034 0.000 0.999 131 S CB -0.394 62.786 63.200 -0.033 0.000 0.844 131 S HN 0.808 nan 8.310 nan 0.000 0.459 132 A N 0.978 123.774 122.820 -0.039 0.000 1.898 132 A HA -0.108 4.212 4.320 0.000 0.000 0.216 132 A C 1.915 179.484 177.584 -0.025 0.000 1.181 132 A CA 1.997 54.015 52.037 -0.031 0.000 0.620 132 A CB -0.819 18.160 19.000 -0.036 0.000 0.819 132 A HN 0.582 nan 8.150 nan 0.000 0.442 133 E N -0.117 120.066 120.200 -0.028 0.000 2.097 133 E HA -0.161 4.189 4.350 0.000 0.000 0.196 133 E C 1.693 178.283 176.600 -0.017 0.000 1.000 133 E CA 1.753 58.141 56.400 -0.021 0.000 0.804 133 E CB -0.354 29.332 29.700 -0.023 0.000 0.740 133 E HN 0.236 nan 8.360 nan 0.000 0.454 134 V N 0.442 120.345 119.914 -0.018 0.000 2.515 134 V HA -0.174 3.946 4.120 0.000 0.000 0.250 134 V C 2.270 178.357 176.094 -0.012 0.000 1.058 134 V CA 1.940 64.232 62.300 -0.014 0.000 1.064 134 V CB -0.446 31.369 31.823 -0.014 0.000 0.675 134 V HN 0.312 nan 8.190 nan 0.000 0.461 135 E N 0.616 120.808 120.200 -0.013 0.000 2.046 135 E HA -0.186 4.164 4.350 0.000 0.000 0.190 135 E C 2.413 179.008 176.600 -0.009 0.000 0.982 135 E CA 1.092 57.485 56.400 -0.011 0.000 0.800 135 E CB -0.342 29.351 29.700 -0.012 0.000 0.756 135 E HN 0.285 nan 8.360 nan 0.000 0.449 136 R N 0.657 121.150 120.500 -0.010 0.000 2.073 136 R HA -0.104 4.236 4.340 0.000 0.000 0.234 136 R C 2.309 178.605 176.300 -0.007 0.000 1.134 136 R CA 1.490 57.585 56.100 -0.008 0.000 0.952 136 R CB -0.795 29.500 30.300 -0.009 0.000 0.850 136 R HN 0.349 nan 8.270 nan 0.000 0.433 137 L N 1.229 122.447 121.223 -0.008 0.000 2.017 137 L HA -0.175 4.165 4.340 0.000 0.000 0.208 137 L C 2.884 179.751 176.870 -0.006 0.000 1.073 137 L CA 1.841 56.677 54.840 -0.006 0.000 0.745 137 L CB -0.779 41.276 42.059 -0.007 0.000 0.894 137 L HN 0.274 nan 8.230 nan 0.000 0.432 138 R N 1.159 121.655 120.500 -0.006 0.000 2.159 138 R HA -0.311 4.029 4.340 0.000 0.000 0.249 138 R C 2.338 178.636 176.300 -0.004 0.000 1.136 138 R CA 2.548 58.645 56.100 -0.005 0.000 0.951 138 R CB -0.994 29.303 30.300 -0.006 0.000 0.876 138 R HN 0.294 nan 8.270 nan 0.000 0.440 139 R N 1.517 122.014 120.500 -0.005 0.000 2.189 139 R HA -0.063 4.277 4.340 0.000 0.000 0.223 139 R C 2.049 178.347 176.300 -0.003 0.000 1.092 139 R CA 1.689 57.787 56.100 -0.004 0.000 0.989 139 R CB -1.041 29.257 30.300 -0.004 0.000 0.876 139 R HN 0.740 nan 8.270 nan 0.000 0.457 140 E N 0.492 120.690 120.200 -0.004 0.000 2.058 140 E HA -0.172 4.178 4.350 0.000 0.000 0.194 140 E C 1.710 178.309 176.600 -0.003 0.000 0.997 140 E CA 1.318 57.716 56.400 -0.003 0.000 0.801 140 E CB -0.180 29.518 29.700 -0.003 0.000 0.746 140 E HN 0.671 nan 8.360 nan 0.000 0.450 141 N N 0.301 118.999 118.700 -0.003 0.000 2.223 141 N HA -0.134 4.606 4.740 0.000 0.000 0.185 141 N C 1.426 176.934 175.510 -0.002 0.000 1.016 141 N CA 0.730 53.778 53.050 -0.003 0.000 0.863 141 N CB 0.035 38.520 38.487 -0.003 0.000 0.983 141 N HN 0.190 nan 8.380 nan 0.000 0.429 142 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 142 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 142 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 142 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 142 Q HN 0.000 nan 8.270 nan 0.000 0.481