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 3qii_1_A DATA FIRST_RESID 86 DATA SEQUENCE EFQINEQVLA CWSDCRFYPA KVTAVNKDGT YTVKFYDGVV QTVKHIHVKA DATA SEQUENCE FS 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 86 E HA 0.000 nan 4.350 nan 0.000 0.291 86 E C 0.000 176.466 176.600 -0.223 0.000 1.382 86 E CA 0.000 56.248 56.400 -0.254 0.000 0.976 86 E CB 0.000 29.616 29.700 -0.140 0.000 0.812 87 F N 1.300 121.339 119.950 0.147 0.000 2.410 87 F HA 0.364 4.887 4.527 -0.006 0.000 0.334 87 F C 1.066 176.859 175.800 -0.012 0.000 1.134 87 F CA -0.025 57.963 58.000 -0.021 0.000 1.227 87 F CB 0.640 39.493 39.000 -0.245 0.000 1.194 87 F HN 0.217 nan 8.300 nan 0.000 0.571 88 Q N 0.973 120.865 119.800 0.152 0.000 2.378 88 Q HA 0.521 4.859 4.340 -0.003 0.000 0.276 88 Q C -0.585 175.453 176.000 0.064 0.000 1.083 88 Q CA -1.266 54.596 55.803 0.099 0.000 0.856 88 Q CB 2.479 31.258 28.738 0.068 0.000 1.383 88 Q HN 0.465 nan 8.270 nan 0.000 0.458 89 I N 2.346 122.951 120.570 0.058 0.000 2.815 89 I HA -0.207 3.961 4.170 -0.003 0.000 0.291 89 I C 0.241 176.371 176.117 0.022 0.000 1.209 89 I CA 0.630 61.952 61.300 0.036 0.000 1.431 89 I CB 0.024 38.048 38.000 0.039 0.000 1.351 89 I HN 0.707 nan 8.210 nan 0.000 0.585 90 N N 2.087 120.790 118.700 0.005 0.000 2.909 90 N HA -0.209 4.529 4.740 -0.003 0.000 0.242 90 N C 0.024 175.539 175.510 0.008 0.000 0.975 90 N CA 1.025 54.078 53.050 0.006 0.000 0.921 90 N CB -1.067 37.430 38.487 0.017 0.000 1.112 90 N HN 0.724 nan 8.380 nan 0.000 0.581 91 E N 0.539 120.739 120.200 0.000 0.000 2.313 91 E HA 0.252 4.600 4.350 -0.003 0.000 0.272 91 E C -0.270 176.302 176.600 -0.047 0.000 1.038 91 E CA -0.294 56.114 56.400 0.013 0.000 0.863 91 E CB 0.726 30.462 29.700 0.060 0.000 1.060 91 E HN 0.100 nan 8.360 nan 0.000 0.402 92 Q N 1.672 121.473 119.800 0.001 0.000 2.235 92 Q HA 0.418 4.757 4.340 -0.003 0.000 0.250 92 Q C -0.683 175.252 176.000 -0.108 0.000 0.909 92 Q CA -0.696 55.085 55.803 -0.037 0.000 0.910 92 Q CB 1.820 30.642 28.738 0.140 0.000 1.223 92 Q HN 0.449 nan 8.270 nan 0.000 0.432 93 V N -0.425 119.322 119.914 -0.279 0.000 3.167 93 V HA 0.607 4.726 4.120 -0.003 0.000 0.310 93 V C -1.018 174.918 176.094 -0.263 0.000 1.207 93 V CA -1.202 60.871 62.300 -0.378 0.000 1.059 93 V CB 1.599 32.988 31.823 -0.723 0.000 1.079 93 V HN 0.643 nan 8.190 nan 0.000 0.446 94 L N 2.230 123.359 121.223 -0.156 0.000 2.275 94 L HA 0.840 5.178 4.340 -0.003 0.000 0.288 94 L C 0.348 177.318 176.870 0.167 0.000 1.046 94 L CA -0.219 54.612 54.840 -0.014 0.000 0.805 94 L CB 1.270 43.321 42.059 -0.015 0.000 1.193 94 L HN 1.029 nan 8.230 nan 0.000 0.426 95 A N 2.751 125.721 122.820 0.250 0.000 2.374 95 A HA 0.518 4.836 4.320 -0.003 0.000 0.317 95 A C -0.800 176.999 177.584 0.359 0.000 1.094 95 A CA -0.514 51.689 52.037 0.277 0.000 0.765 95 A CB 1.617 20.622 19.000 0.008 0.000 1.268 95 A HN 0.777 nan 8.150 nan 0.000 0.438 96 C N 2.717 122.075 119.300 0.098 0.000 2.514 96 C HA 0.651 5.109 4.460 -0.003 0.000 0.392 96 C C -0.108 174.975 174.990 0.156 0.000 1.294 96 C CA -0.195 58.687 59.018 -0.227 0.000 1.957 96 C CB -0.687 26.780 27.740 -0.455 0.000 2.541 96 C HN 0.781 nan 8.230 nan 0.000 0.569 97 W N 3.280 124.525 121.300 -0.092 0.000 2.630 97 W HA 0.431 5.090 4.660 -0.002 0.000 0.365 97 W C 1.331 177.790 176.519 -0.100 0.000 1.270 97 W CA -0.410 56.881 57.345 -0.090 0.000 1.291 97 W CB 1.054 30.382 29.460 -0.219 0.000 1.440 97 W HN 0.648 nan 8.180 nan 0.000 0.652 98 S N 0.727 115.746 115.700 -1.135 0.000 2.469 98 S HA -0.201 4.267 4.470 -0.003 0.000 0.238 98 S C 0.953 175.220 174.600 -0.555 0.000 0.998 98 S CA 1.589 59.245 58.200 -0.907 0.000 0.957 98 S CB -0.335 62.104 63.200 -1.268 0.000 0.764 98 S HN 0.575 nan 8.310 nan 0.000 0.514 99 D N -0.232 119.940 120.400 -0.380 0.000 2.340 99 D HA 0.084 4.723 4.640 -0.003 0.000 0.220 99 D C 0.411 176.663 176.300 -0.080 0.000 1.039 99 D CA -0.256 53.674 54.000 -0.115 0.000 0.866 99 D CB -0.869 40.004 40.800 0.122 0.000 0.913 99 D HN 0.238 nan 8.370 nan 0.000 0.523 100 C N 0.549 119.763 119.300 -0.142 0.000 4.529 100 C HA -0.165 4.293 4.460 -0.003 0.000 0.296 100 C C 0.140 175.022 174.990 -0.180 0.000 1.353 100 C CA -0.002 58.910 59.018 -0.178 0.000 2.011 100 C CB -2.400 25.259 27.740 -0.134 0.000 1.235 100 C HN 0.451 nan 8.230 nan 0.000 0.784 101 R N -1.215 119.170 120.500 -0.191 0.000 2.854 101 R HA 0.749 5.088 4.340 -0.003 0.000 0.271 101 R C -0.649 175.371 176.300 -0.467 0.000 0.994 101 R CA -0.627 55.303 56.100 -0.284 0.000 0.945 101 R CB 1.043 31.167 30.300 -0.292 0.000 1.194 101 R HN 0.205 nan 8.270 nan 0.000 0.476 102 F N 1.084 120.807 119.950 -0.379 0.000 2.399 102 F HA 0.426 4.952 4.527 -0.002 0.000 0.334 102 F C -0.350 175.131 175.800 -0.532 0.000 1.097 102 F CA -0.076 57.762 58.000 -0.271 0.000 1.076 102 F CB 0.887 39.812 39.000 -0.124 0.000 1.162 102 F HN 0.282 nan 8.300 nan 0.000 0.495 103 Y N 1.268 121.713 120.300 0.241 0.000 2.581 103 Y HA 0.454 5.002 4.550 -0.004 0.000 0.345 103 Y C -2.542 173.326 175.900 -0.053 0.000 1.036 103 Y CA -3.054 55.089 58.100 0.073 0.000 1.042 103 Y CB 1.411 39.872 38.460 0.001 0.000 1.289 103 Y HN 0.324 nan 8.280 nan 0.000 0.471 104 P HA 0.397 nan 4.420 nan 0.000 0.276 104 P C -1.255 175.682 177.300 -0.606 0.000 1.235 104 P CA 0.004 62.690 63.100 -0.690 0.000 0.772 104 P CB 0.767 31.762 31.700 -1.175 0.000 0.871 105 A N 2.768 125.270 122.820 -0.530 0.000 2.449 105 A HA 0.572 4.890 4.320 -0.003 0.000 0.302 105 A C -0.713 176.627 177.584 -0.407 0.000 1.048 105 A CA -0.822 50.877 52.037 -0.562 0.000 0.708 105 A CB 1.195 19.697 19.000 -0.830 0.000 1.274 105 A HN 0.417 nan 8.150 nan 0.000 0.410 106 K N 1.778 121.991 120.400 -0.313 0.000 2.234 106 K HA 0.493 4.811 4.320 -0.003 0.000 0.282 106 K C -0.691 175.798 176.600 -0.185 0.000 1.039 106 K CA -0.397 55.775 56.287 -0.192 0.000 0.928 106 K CB 0.822 33.260 32.500 -0.104 0.000 1.039 106 K HN 0.456 nan 8.250 nan 0.000 0.470 107 V N 4.808 124.621 119.914 -0.169 0.000 2.446 107 V HA -0.024 4.095 4.120 -0.003 0.000 0.276 107 V C 1.345 177.409 176.094 -0.050 0.000 1.030 107 V CA 0.383 62.604 62.300 -0.132 0.000 1.033 107 V CB 0.570 32.292 31.823 -0.168 0.000 0.993 107 V HN 1.080 nan 8.190 nan 0.000 0.477 108 T N 1.139 115.680 114.554 -0.022 0.000 3.014 108 T HA 0.559 4.907 4.350 -0.003 0.000 0.250 108 T C 0.437 175.158 174.700 0.035 0.000 1.060 108 T CA 0.483 62.585 62.100 0.002 0.000 1.040 108 T CB 0.513 69.377 68.868 -0.007 0.000 0.971 108 T HN 0.993 nan 8.240 nan 0.000 0.497 109 A N 0.604 123.465 122.820 0.069 0.000 2.566 109 A HA 0.661 4.980 4.320 -0.003 0.000 0.297 109 A C -1.320 176.365 177.584 0.169 0.000 1.059 109 A CA -0.725 51.366 52.037 0.091 0.000 0.691 109 A CB 1.718 20.756 19.000 0.063 0.000 1.282 109 A HN 0.225 nan 8.150 nan 0.000 0.401 110 V N 3.474 123.485 119.914 0.163 0.000 2.370 110 V HA 0.377 4.495 4.120 -0.003 0.000 0.283 110 V C -0.446 175.684 176.094 0.061 0.000 1.023 110 V CA -0.899 61.516 62.300 0.192 0.000 0.857 110 V CB 1.249 33.195 31.823 0.204 0.000 0.985 110 V HN 0.819 nan 8.190 nan 0.000 0.443 111 N N 3.592 122.291 118.700 -0.003 0.000 2.456 111 N HA 0.366 5.104 4.740 -0.003 0.000 0.296 111 N C 0.755 176.232 175.510 -0.055 0.000 1.102 111 N CA -0.653 52.383 53.050 -0.024 0.000 0.924 111 N CB 2.165 40.636 38.487 -0.027 0.000 1.186 111 N HN 0.478 nan 8.380 nan 0.000 0.492 112 K N 0.183 120.560 120.400 -0.037 0.000 2.280 112 K HA -0.128 4.190 4.320 -0.003 0.000 0.202 112 K C 0.431 176.997 176.600 -0.056 0.000 1.047 112 K CA 1.073 57.334 56.287 -0.044 0.000 0.942 112 K CB 0.046 32.529 32.500 -0.027 0.000 0.739 112 K HN 0.566 nan 8.250 nan 0.000 0.457 113 D N -0.291 120.076 120.400 -0.055 0.000 2.352 113 D HA -0.019 4.620 4.640 -0.003 0.000 0.232 113 D C 0.974 177.225 176.300 -0.082 0.000 1.055 113 D CA 0.736 54.703 54.000 -0.055 0.000 0.891 113 D CB -0.047 40.730 40.800 -0.038 0.000 0.897 113 D HN 0.245 nan 8.370 nan 0.000 0.529 114 G N -0.107 108.616 108.800 -0.128 0.000 2.141 114 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.242 114 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.242 114 G C 0.373 175.121 174.900 -0.252 0.000 0.982 114 G CA 0.519 45.509 45.100 -0.184 0.000 0.662 114 G HN 0.814 nan 8.290 nan 0.000 0.527 115 T N -2.054 112.358 114.554 -0.238 0.000 2.952 115 T HA 0.763 5.111 4.350 -0.003 0.000 0.286 115 T C -0.468 174.037 174.700 -0.324 0.000 1.024 115 T CA -0.895 61.068 62.100 -0.228 0.000 1.029 115 T CB 2.263 71.091 68.868 -0.067 0.000 1.094 115 T HN 0.401 nan 8.240 nan 0.000 0.515 116 Y N -0.470 119.873 120.300 0.072 0.000 2.485 116 Y HA 0.530 5.080 4.550 -0.001 0.000 0.345 116 Y C 0.648 176.562 175.900 0.023 0.000 0.998 116 Y CA -1.063 57.069 58.100 0.053 0.000 1.059 116 Y CB 1.979 40.479 38.460 0.066 0.000 1.234 116 Y HN 0.696 nan 8.280 nan 0.000 0.461 117 T N 3.727 118.388 114.554 0.178 0.000 2.806 117 T HA 0.559 4.907 4.350 -0.003 0.000 0.290 117 T C -0.353 174.366 174.700 0.032 0.000 0.966 117 T CA -0.588 61.562 62.100 0.083 0.000 1.060 117 T CB 0.296 69.195 68.868 0.053 0.000 0.927 117 T HN 0.550 nan 8.240 nan 0.000 0.485 118 V N 0.838 120.720 119.914 -0.054 0.000 3.040 118 V HA 0.818 4.937 4.120 -0.003 0.000 0.312 118 V C -0.868 175.066 176.094 -0.268 0.000 1.115 118 V CA -1.250 60.936 62.300 -0.190 0.000 0.998 118 V CB 2.209 33.856 31.823 -0.295 0.000 1.042 118 V HN 0.791 nan 8.190 nan 0.000 0.433 119 K N 2.272 122.483 120.400 -0.315 0.000 2.507 119 K HA 0.593 4.911 4.320 -0.003 0.000 0.252 119 K C -1.365 175.033 176.600 -0.337 0.000 0.943 119 K CA -0.604 55.531 56.287 -0.253 0.000 0.808 119 K CB 1.440 33.875 32.500 -0.108 0.000 1.142 119 K HN 0.639 nan 8.250 nan 0.000 0.426 120 F N 2.086 121.942 119.950 -0.157 0.000 2.426 120 F HA 0.102 4.627 4.527 -0.003 0.000 0.309 120 F C 1.465 177.146 175.800 -0.198 0.000 1.246 120 F CA -0.054 57.788 58.000 -0.263 0.000 1.229 120 F CB 0.129 38.947 39.000 -0.303 0.000 1.255 120 F HN 0.582 nan 8.300 nan 0.000 0.558 121 Y N 0.436 120.765 120.300 0.049 0.000 2.274 121 Y HA -0.196 4.351 4.550 -0.005 0.000 0.290 121 Y C 2.150 178.021 175.900 -0.050 0.000 1.145 121 Y CA 1.433 59.514 58.100 -0.032 0.000 1.203 121 Y CB -0.973 37.449 38.460 -0.064 0.000 0.984 121 Y HN 0.474 nan 8.280 nan 0.000 0.533 122 D N -1.778 118.664 120.400 0.070 0.000 2.349 122 D HA 0.094 4.733 4.640 -0.003 0.000 0.224 122 D C 1.854 178.155 176.300 0.002 0.000 1.029 122 D CA 0.878 54.869 54.000 -0.015 0.000 0.879 122 D CB -0.346 40.376 40.800 -0.129 0.000 0.906 122 D HN 0.339 nan 8.370 nan 0.000 0.528 123 G N -0.601 108.221 108.800 0.038 0.000 2.175 123 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.244 123 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.244 123 G C 0.165 175.095 174.900 0.049 0.000 0.982 123 G CA 0.084 45.204 45.100 0.033 0.000 0.641 123 G HN 0.380 nan 8.290 nan 0.000 0.527 124 V N 1.439 121.403 119.914 0.082 0.000 2.479 124 V HA 0.424 4.543 4.120 -0.003 0.000 0.281 124 V C 0.958 177.171 176.094 0.199 0.000 1.031 124 V CA -0.165 62.224 62.300 0.149 0.000 1.038 124 V CB 1.457 33.360 31.823 0.134 0.000 0.981 124 V HN 0.267 nan 8.190 nan 0.000 0.478 125 V N 5.593 125.586 119.914 0.132 0.000 2.532 125 V HA 0.550 4.668 4.120 -0.003 0.000 0.295 125 V C -0.122 176.043 176.094 0.117 0.000 1.041 125 V CA -0.432 61.910 62.300 0.070 0.000 0.926 125 V CB 1.627 33.476 31.823 0.043 0.000 0.992 125 V HN 0.964 nan 8.190 nan 0.000 0.457 126 Q N 1.205 121.047 119.800 0.069 0.000 2.353 126 Q HA 0.475 4.814 4.340 -0.003 0.000 0.275 126 Q C -1.384 174.657 176.000 0.068 0.000 1.029 126 Q CA -0.511 55.360 55.803 0.113 0.000 0.848 126 Q CB 2.549 31.410 28.738 0.204 0.000 1.390 126 Q HN 0.784 nan 8.270 nan 0.000 0.401 127 T N 2.117 116.721 114.554 0.084 0.000 2.795 127 T HA 0.614 4.963 4.350 -0.003 0.000 0.282 127 T C -0.718 174.045 174.700 0.104 0.000 0.980 127 T CA -0.498 61.651 62.100 0.082 0.000 1.012 127 T CB 0.967 69.873 68.868 0.064 0.000 0.936 127 T HN 0.449 nan 8.240 nan 0.000 0.457 128 V N 0.525 120.516 119.914 0.127 0.000 2.971 128 V HA 0.640 4.759 4.120 -0.003 0.000 0.309 128 V C -0.688 175.488 176.094 0.136 0.000 1.130 128 V CA -1.426 60.973 62.300 0.165 0.000 0.964 128 V CB 1.840 33.784 31.823 0.201 0.000 1.029 128 V HN 0.703 nan 8.190 nan 0.000 0.427 129 K N 1.154 121.625 120.400 0.119 0.000 2.295 129 K HA 0.200 4.518 4.320 -0.003 0.000 0.270 129 K C 0.991 177.618 176.600 0.045 0.000 1.011 129 K CA -0.083 56.197 56.287 -0.012 0.000 0.953 129 K CB 0.774 33.168 32.500 -0.177 0.000 0.956 129 K HN 1.009 nan 8.250 nan 0.000 0.477 130 H N 3.273 122.277 119.070 -0.110 0.000 2.390 130 H HA -0.149 4.405 4.556 -0.004 0.000 0.298 130 H C 1.551 176.973 175.328 0.157 0.000 1.106 130 H CA 2.287 58.379 56.048 0.074 0.000 1.297 130 H CB -0.086 29.643 29.762 -0.055 0.000 1.375 130 H HN 0.664 nan 8.280 nan 0.000 0.509 131 I N -2.590 117.905 120.570 -0.125 0.000 3.001 131 I HA -0.048 4.120 4.170 -0.003 0.000 0.268 131 I C 0.980 177.092 176.117 -0.008 0.000 1.267 131 I CA 1.325 62.526 61.300 -0.166 0.000 1.472 131 I CB -0.412 37.480 38.000 -0.180 0.000 1.089 131 I HN 0.253 nan 8.210 nan 0.000 0.468 132 H N 0.689 119.816 119.070 0.096 0.000 2.594 132 H HA 0.366 4.920 4.556 -0.003 0.000 0.279 132 H C 0.253 175.712 175.328 0.219 0.000 1.042 132 H CA -0.455 55.681 56.048 0.147 0.000 1.177 132 H CB 0.694 30.526 29.762 0.117 0.000 1.524 132 H HN 0.331 nan 8.280 nan 0.000 0.537 133 V N -1.609 118.470 119.914 0.274 0.000 2.919 133 V HA 0.556 4.674 4.120 -0.003 0.000 0.316 133 V C -0.490 175.657 176.094 0.088 0.000 1.077 133 V CA -1.060 61.355 62.300 0.192 0.000 0.977 133 V CB 2.673 34.541 31.823 0.076 0.000 1.039 133 V HN 0.022 nan 8.190 nan 0.000 0.441 134 K N 1.662 122.041 120.400 -0.034 0.000 2.350 134 K HA 0.843 5.162 4.320 -0.003 0.000 0.241 134 K C -0.252 176.292 176.600 -0.094 0.000 0.994 134 K CA -0.320 55.934 56.287 -0.055 0.000 0.839 134 K CB 2.095 34.460 32.500 -0.225 0.000 1.244 134 K HN 1.167 nan 8.250 nan 0.000 0.443 135 A N 1.324 124.203 122.820 0.097 0.000 2.540 135 A HA 0.141 4.459 4.320 -0.003 0.000 0.239 135 A C -0.857 176.773 177.584 0.077 0.000 1.061 135 A CA 0.338 52.450 52.037 0.125 0.000 0.758 135 A CB -0.314 18.816 19.000 0.217 0.000 0.991 135 A HN 0.550 nan 8.150 nan 0.000 0.502 136 F N 2.454 122.344 119.950 -0.100 0.000 2.411 136 F HA 0.628 5.157 4.527 0.004 0.000 0.352 136 F C 0.361 176.150 175.800 -0.017 0.000 1.123 136 F CA -0.093 57.867 58.000 -0.068 0.000 1.044 136 F CB 0.669 39.615 39.000 -0.089 0.000 1.135 136 F HN 0.809 nan 8.300 nan 0.000 0.461 137 S N 0.000 115.383 115.700 -0.528 0.000 2.498 137 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 137 S CA 0.000 57.935 58.200 -0.442 0.000 1.107 137 S CB 0.000 63.091 63.200 -0.181 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517