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 2pqr_1_D DATA FIRST_RESID 94 DATA SEQUENCE YADSATTFRI LAHLDEQRYP LPNGAAEKNL PSLFEGFKAT VSIIQ 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 94 Y HA 0.000 nan 4.550 nan 0.000 0.201 94 Y C 0.000 175.904 175.900 0.007 0.000 1.272 94 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 94 Y CB 0.000 38.463 38.460 0.006 0.000 1.050 95 A N 0.334 123.118 122.820 -0.059 0.000 2.351 95 A HA 0.511 4.831 4.320 0.000 0.000 0.296 95 A C -2.134 175.449 177.584 -0.002 0.000 1.028 95 A CA 0.034 52.003 52.037 -0.114 0.000 0.575 95 A CB 0.121 18.973 19.000 -0.247 0.000 1.461 95 A HN 0.237 nan 8.150 nan 0.000 0.589 96 D N -0.922 119.479 120.400 0.002 0.000 2.478 96 D HA 0.463 5.103 4.640 0.000 0.000 0.240 96 D C 0.960 177.279 176.300 0.031 0.000 1.364 96 D CA 0.459 54.458 54.000 -0.003 0.000 0.987 96 D CB 1.323 42.110 40.800 -0.022 0.000 1.328 96 D HN 0.906 nan 8.370 nan 0.000 0.584 97 S N 2.623 118.346 115.700 0.039 0.000 2.420 97 S HA -0.235 4.235 4.470 0.000 0.000 0.237 97 S C 2.107 176.769 174.600 0.104 0.000 1.023 97 S CA 1.029 59.267 58.200 0.063 0.000 0.991 97 S CB -0.362 62.865 63.200 0.045 0.000 0.792 97 S HN 0.517 nan 8.310 nan 0.000 0.488 98 A N 1.839 124.713 122.820 0.089 0.000 1.908 98 A HA -0.071 4.250 4.320 0.000 0.000 0.218 98 A C 2.454 180.147 177.584 0.181 0.000 1.181 98 A CA 2.171 54.299 52.037 0.152 0.000 0.627 98 A CB -1.732 17.323 19.000 0.092 0.000 0.818 98 A HN 0.581 nan 8.150 nan 0.000 0.445 99 T N -0.160 114.448 114.554 0.091 0.000 2.708 99 T HA -0.130 4.221 4.350 0.000 0.000 0.266 99 T C 2.030 176.758 174.700 0.048 0.000 1.037 99 T CA 2.004 64.133 62.100 0.049 0.000 1.146 99 T CB -0.607 68.269 68.868 0.014 0.000 0.865 99 T HN 0.586 nan 8.240 nan 0.000 0.435 100 T N 2.141 116.739 114.554 0.073 0.000 2.708 100 T HA -0.072 4.278 4.350 0.000 0.000 0.266 100 T C 1.581 176.333 174.700 0.086 0.000 1.037 100 T CA 1.211 63.354 62.100 0.072 0.000 1.146 100 T CB -0.583 68.336 68.868 0.085 0.000 0.865 100 T HN 0.414 nan 8.240 nan 0.000 0.435 101 F N 2.534 122.492 119.950 0.013 0.000 2.091 101 F HA -0.159 4.368 4.527 0.000 0.000 0.299 101 F C 2.312 178.125 175.800 0.022 0.000 1.103 101 F CA 1.370 59.378 58.000 0.014 0.000 1.228 101 F CB -0.339 38.667 39.000 0.009 0.000 0.984 101 F HN -0.060 nan 8.300 nan 0.000 0.477 102 R N 0.237 120.543 120.500 -0.323 0.000 2.115 102 R HA -0.083 4.257 4.340 0.000 0.000 0.230 102 R C 2.299 178.448 176.300 -0.251 0.000 1.111 102 R CA 1.792 57.642 56.100 -0.417 0.000 0.976 102 R CB -0.441 29.775 30.300 -0.141 0.000 0.870 102 R HN 0.405 nan 8.270 nan 0.000 0.445 103 I N 0.523 121.005 120.570 -0.147 0.000 2.233 103 I HA -0.253 3.918 4.170 0.000 0.000 0.243 103 I C 2.094 178.174 176.117 -0.061 0.000 1.093 103 I CA 1.198 62.444 61.300 -0.090 0.000 1.380 103 I CB -0.177 37.789 38.000 -0.057 0.000 1.067 103 I HN 0.117 nan 8.210 nan 0.000 0.413 104 L N 0.482 121.659 121.223 -0.077 0.000 2.201 104 L HA -0.086 4.254 4.340 0.000 0.000 0.212 104 L C 2.037 178.854 176.870 -0.088 0.000 1.105 104 L CA 0.850 55.663 54.840 -0.045 0.000 0.775 104 L CB -0.452 41.608 42.059 0.003 0.000 0.913 104 L HN 0.232 nan 8.230 nan 0.000 0.440 105 A N -2.094 120.590 122.820 -0.227 0.000 2.507 105 A HA 0.050 4.370 4.320 0.000 0.000 0.270 105 A C 0.460 177.918 177.584 -0.210 0.000 1.318 105 A CA -0.358 51.517 52.037 -0.269 0.000 0.924 105 A CB -0.688 17.994 19.000 -0.531 0.000 1.061 105 A HN 0.312 nan 8.150 nan 0.000 0.516 106 H N 0.276 119.219 119.070 -0.211 0.000 2.722 106 H HA 0.366 4.922 4.556 0.000 0.000 0.328 106 H C -1.387 173.882 175.328 -0.098 0.000 1.067 106 H CA -0.006 55.954 56.048 -0.147 0.000 1.447 106 H CB 0.838 30.541 29.762 -0.098 0.000 1.469 106 H HN 0.263 nan 8.280 nan 0.000 0.544 107 L N 6.638 127.483 121.223 -0.630 0.000 2.342 107 L HA 0.199 4.539 4.340 0.000 0.000 0.276 107 L C -0.840 175.710 176.870 -0.532 0.000 0.997 107 L CA -0.534 54.031 54.840 -0.458 0.000 0.838 107 L CB 1.327 43.242 42.059 -0.240 0.000 1.224 107 L HN 0.629 nan 8.230 nan 0.000 0.416 108 D N 3.477 123.676 120.400 -0.335 0.000 2.380 108 D HA 0.124 4.764 4.640 0.000 0.000 0.230 108 D C 0.587 176.903 176.300 0.028 0.000 1.154 108 D CA 0.054 53.980 54.000 -0.124 0.000 0.859 108 D CB 1.103 41.923 40.800 0.034 0.000 1.045 108 D HN 0.702 nan 8.370 nan 0.000 0.495 109 E N 1.995 122.192 120.200 -0.005 0.000 2.347 109 E HA -0.116 4.234 4.350 0.000 0.000 0.196 109 E C 1.467 178.079 176.600 0.020 0.000 1.008 109 E CA 0.491 56.905 56.400 0.024 0.000 0.852 109 E CB 0.409 30.110 29.700 0.002 0.000 0.783 109 E HN 0.585 nan 8.360 nan 0.000 0.505 110 Q N 0.256 120.057 119.800 0.002 0.000 2.119 110 Q HA -0.080 4.261 4.340 0.000 0.000 0.201 110 Q C 1.970 177.930 176.000 -0.067 0.000 0.972 110 Q CA 0.969 56.759 55.803 -0.021 0.000 0.847 110 Q CB 0.112 28.841 28.738 -0.015 0.000 0.903 110 Q HN 0.166 nan 8.270 nan 0.000 0.433 111 R N -0.980 119.460 120.500 -0.100 0.000 2.161 111 R HA -0.024 4.316 4.340 0.000 0.000 0.213 111 R C 0.044 175.998 176.300 -0.576 0.000 1.055 111 R CA 0.673 56.584 56.100 -0.315 0.000 0.996 111 R CB 0.418 30.514 30.300 -0.339 0.000 0.901 111 R HN 0.171 nan 8.270 nan 0.000 0.456 112 Y N 1.244 121.522 120.300 -0.035 0.000 2.658 112 Y HA 0.297 4.847 4.550 0.000 0.000 0.362 112 Y C -2.176 173.705 175.900 -0.031 0.000 1.017 112 Y CA -2.807 55.273 58.100 -0.033 0.000 1.134 112 Y CB 0.712 39.147 38.460 -0.043 0.000 1.144 112 Y HN -0.045 nan 8.280 nan 0.000 0.655 113 P HA 0.036 nan 4.420 nan 0.000 0.271 113 P C -0.205 177.118 177.300 0.037 0.000 1.218 113 P CA -0.364 62.754 63.100 0.031 0.000 0.780 113 P CB 1.687 33.387 31.700 0.001 0.000 0.901 114 L N 5.253 126.491 121.223 0.025 0.000 2.499 114 L HA 0.195 4.535 4.340 0.000 0.000 0.273 114 L C -1.642 175.237 176.870 0.014 0.000 1.195 114 L CA -1.069 53.783 54.840 0.019 0.000 0.882 114 L CB -0.859 41.206 42.059 0.011 0.000 1.133 114 L HN 0.374 nan 8.230 nan 0.000 0.483 115 P HA 0.226 nan 4.420 nan 0.000 0.274 115 P C -1.565 175.740 177.300 0.007 0.000 1.237 115 P CA -0.438 62.669 63.100 0.011 0.000 0.793 115 P CB 0.462 32.170 31.700 0.013 0.000 0.977 116 N N -0.261 118.442 118.700 0.005 0.000 2.372 116 N HA 0.650 5.390 4.740 0.000 0.000 0.285 116 N C -0.486 175.027 175.510 0.004 0.000 1.008 116 N CA -0.736 52.316 53.050 0.004 0.000 0.880 116 N CB 2.016 40.505 38.487 0.002 0.000 1.239 116 N HN 0.646 nan 8.380 nan 0.000 0.484 117 G N -1.103 107.699 108.800 0.005 0.000 2.667 117 G HA2 0.725 4.685 3.960 0.000 0.000 0.294 117 G HA3 0.725 4.685 3.960 0.000 0.000 0.294 117 G C -0.199 174.704 174.900 0.005 0.000 1.467 117 G CA 0.123 45.225 45.100 0.004 0.000 0.852 117 G HN 1.249 nan 8.290 nan 0.000 0.521 118 A N -0.403 122.420 122.820 0.005 0.000 1.567 118 A HA 0.288 4.608 4.320 0.000 0.000 0.210 118 A C 1.641 179.230 177.584 0.008 0.000 0.582 118 A CA 2.062 54.103 52.037 0.006 0.000 1.171 118 A CB -1.401 17.603 19.000 0.006 0.000 1.436 118 A HN 2.632 nan 8.150 nan 0.000 0.715 119 A N -0.878 121.948 122.820 0.009 0.000 2.600 119 A HA 0.585 4.906 4.320 0.000 0.000 0.252 119 A C 0.233 177.822 177.584 0.009 0.000 1.200 119 A CA 1.281 53.322 52.037 0.008 0.000 0.981 119 A CB 0.380 19.385 19.000 0.008 0.000 1.207 119 A HN 0.728 nan 8.150 nan 0.000 0.577 120 E N 1.289 121.496 120.200 0.010 0.000 2.460 120 E HA 0.295 4.645 4.350 0.000 0.000 0.249 120 E C -0.708 175.900 176.600 0.013 0.000 0.962 120 E CA -0.376 56.031 56.400 0.011 0.000 0.787 120 E CB 0.659 30.366 29.700 0.013 0.000 1.341 120 E HN 0.373 nan 8.360 nan 0.000 0.407 121 K N 1.967 122.374 120.400 0.012 0.000 2.136 121 K HA 0.247 4.567 4.320 0.000 0.000 0.237 121 K C 0.502 177.110 176.600 0.013 0.000 1.048 121 K CA -0.507 55.788 56.287 0.013 0.000 0.880 121 K CB 0.342 32.848 32.500 0.011 0.000 1.105 121 K HN 0.503 nan 8.250 nan 0.000 0.507 122 N N -0.923 117.786 118.700 0.014 0.000 2.857 122 N HA -0.219 4.521 4.740 0.000 0.000 0.242 122 N C -0.677 174.842 175.510 0.015 0.000 0.983 122 N CA 0.765 53.823 53.050 0.013 0.000 0.934 122 N CB -1.078 37.416 38.487 0.011 0.000 1.115 122 N HN 0.317 nan 8.380 nan 0.000 0.593 123 L N 2.587 123.820 121.223 0.018 0.000 2.272 123 L HA 0.451 4.791 4.340 0.000 0.000 0.284 123 L C -1.962 174.924 176.870 0.026 0.000 1.045 123 L CA -1.494 53.358 54.840 0.020 0.000 0.842 123 L CB 0.609 42.680 42.059 0.020 0.000 1.224 123 L HN -0.132 nan 8.230 nan 0.000 0.430 124 P HA 0.182 nan 4.420 nan 0.000 0.267 124 P C -0.600 176.728 177.300 0.047 0.000 1.200 124 P CA -0.145 62.975 63.100 0.034 0.000 0.772 124 P CB 0.433 32.149 31.700 0.027 0.000 0.855 125 S N 1.863 117.603 115.700 0.066 0.000 2.568 125 S HA 0.045 4.515 4.470 0.000 0.000 0.282 125 S C 1.344 176.002 174.600 0.097 0.000 1.338 125 S CA -0.468 57.786 58.200 0.090 0.000 1.045 125 S CB 0.077 63.359 63.200 0.136 0.000 0.873 125 S HN 0.347 nan 8.310 nan 0.000 0.516 126 L N 0.984 122.268 121.223 0.101 0.000 2.043 126 L HA -0.092 4.248 4.340 0.000 0.000 0.212 126 L C 2.333 179.303 176.870 0.167 0.000 1.075 126 L CA 1.752 56.657 54.840 0.109 0.000 0.752 126 L CB -0.628 41.487 42.059 0.092 0.000 0.891 126 L HN 0.801 nan 8.230 nan 0.000 0.432 127 F N 0.983 120.961 119.950 0.047 0.000 2.171 127 F HA -0.251 4.276 4.527 0.000 0.000 0.300 127 F C 2.497 178.380 175.800 0.137 0.000 1.090 127 F CA 1.863 59.910 58.000 0.078 0.000 1.293 127 F CB -0.186 38.823 39.000 0.015 0.000 1.013 127 F HN 0.117 nan 8.300 nan 0.000 0.486 128 E N -0.277 119.949 120.200 0.042 0.000 2.097 128 E HA -0.198 4.152 4.350 0.000 0.000 0.196 128 E C 2.479 179.031 176.600 -0.080 0.000 1.000 128 E CA 1.363 57.733 56.400 -0.049 0.000 0.804 128 E CB -0.739 28.975 29.700 0.023 0.000 0.740 128 E HN 0.506 nan 8.360 nan 0.000 0.454 129 G N 0.095 108.885 108.800 -0.017 0.000 2.408 129 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 129 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 129 G C 1.337 176.214 174.900 -0.038 0.000 1.150 129 G CA 0.578 45.668 45.100 -0.017 0.000 0.776 129 G HN 0.380 nan 8.290 nan 0.000 0.542 130 F N 1.682 121.530 119.950 -0.170 0.000 2.095 130 F HA -0.060 4.467 4.527 0.000 0.000 0.298 130 F C 2.606 178.245 175.800 -0.269 0.000 1.104 130 F CA 2.213 60.098 58.000 -0.192 0.000 1.232 130 F CB -0.131 38.762 39.000 -0.179 0.000 0.987 130 F HN 0.149 nan 8.300 nan 0.000 0.475 131 K N 0.437 120.633 120.400 -0.339 0.000 2.032 131 K HA -0.211 4.109 4.320 0.000 0.000 0.209 131 K C 2.200 178.629 176.600 -0.285 0.000 1.048 131 K CA 1.531 57.599 56.287 -0.365 0.000 0.927 131 K CB -0.556 31.735 32.500 -0.347 0.000 0.712 131 K HN 0.345 nan 8.250 nan 0.000 0.441 132 A N 0.548 123.242 122.820 -0.209 0.000 1.877 132 A HA -0.124 4.196 4.320 0.000 0.000 0.216 132 A C 2.226 179.708 177.584 -0.169 0.000 1.186 132 A CA 2.149 54.095 52.037 -0.151 0.000 0.620 132 A CB -1.070 17.870 19.000 -0.100 0.000 0.822 132 A HN 0.482 nan 8.150 nan 0.000 0.443 133 T N -0.252 114.180 114.554 -0.202 0.000 2.708 133 T HA -0.134 4.217 4.350 0.000 0.000 0.266 133 T C 1.877 176.421 174.700 -0.261 0.000 1.037 133 T CA 1.640 63.618 62.100 -0.204 0.000 1.146 133 T CB -0.482 68.273 68.868 -0.189 0.000 0.865 133 T HN 0.139 nan 8.240 nan 0.000 0.435 134 V N 1.396 121.054 119.914 -0.427 0.000 2.332 134 V HA -0.184 3.937 4.120 0.000 0.000 0.248 134 V C 2.727 178.686 176.094 -0.225 0.000 1.055 134 V CA 2.024 64.089 62.300 -0.392 0.000 1.038 134 V CB -0.811 30.657 31.823 -0.593 0.000 0.651 134 V HN 0.545 nan 8.190 nan 0.000 0.450 135 S N -0.398 115.183 115.700 -0.199 0.000 2.368 135 S HA -0.173 4.297 4.470 0.000 0.000 0.225 135 S C 1.942 176.483 174.600 -0.098 0.000 1.030 135 S CA 1.744 59.870 58.200 -0.124 0.000 0.999 135 S CB -0.383 62.753 63.200 -0.107 0.000 0.844 135 S HN 0.518 nan 8.310 nan 0.000 0.459 136 I N 1.116 121.624 120.570 -0.104 0.000 2.208 136 I HA -0.177 3.994 4.170 0.000 0.000 0.245 136 I C 2.143 178.215 176.117 -0.075 0.000 1.097 136 I CA 1.403 62.654 61.300 -0.080 0.000 1.363 136 I CB -0.326 37.626 38.000 -0.080 0.000 1.051 136 I HN 0.345 nan 8.210 nan 0.000 0.413 137 I N -0.720 119.793 120.570 -0.094 0.000 2.454 137 I HA -0.217 3.953 4.170 0.000 0.000 0.254 137 I C 0.832 176.911 176.117 -0.063 0.000 1.156 137 I CA 0.774 62.028 61.300 -0.077 0.000 1.433 137 I CB -0.255 37.691 38.000 -0.091 0.000 1.082 137 I HN 0.430 nan 8.210 nan 0.000 0.432 138 Q N 0.000 119.758 119.800 -0.070 0.000 2.315 138 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 138 Q CA 0.000 55.770 55.803 -0.054 0.000 1.022 138 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 138 Q HN 0.000 nan 8.270 nan 0.000 0.481