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 3ag2_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.004 0.000 1.214 2 T N 3.706 118.261 114.554 0.003 0.000 2.885 2 T HA 0.963 5.313 4.350 0.000 0.000 0.285 2 T C -0.672 174.030 174.700 0.003 0.000 1.019 2 T CA -0.156 61.945 62.100 0.003 0.000 1.010 2 T CB 1.888 70.757 68.868 0.002 0.000 1.022 2 T HN 1.081 nan 8.240 nan 0.000 0.466 3 A N 2.425 125.247 122.820 0.003 0.000 2.556 3 A HA 0.747 5.067 4.320 0.000 0.000 0.294 3 A C -0.321 177.264 177.584 0.002 0.000 1.091 3 A CA -1.179 50.860 52.037 0.003 0.000 0.704 3 A CB 1.262 20.264 19.000 0.003 0.000 1.300 3 A HN 0.908 nan 8.150 nan 0.000 0.406 4 K N 0.747 121.148 120.400 0.002 0.000 2.286 4 K HA 0.341 4.661 4.320 0.000 0.000 0.256 4 K C -2.176 174.425 176.600 0.002 0.000 0.999 4 K CA -0.872 55.416 56.287 0.002 0.000 0.908 4 K CB -0.296 32.206 32.500 0.002 0.000 0.981 4 K HN 0.463 nan 8.250 nan 0.000 0.500 5 P HA 0.029 nan 4.420 nan 0.000 0.272 5 P C -1.071 176.230 177.300 0.002 0.000 1.223 5 P CA -0.295 62.806 63.100 0.002 0.000 0.784 5 P CB 0.426 32.126 31.700 0.001 0.000 0.923 6 A N 2.388 125.209 122.820 0.002 0.000 2.580 6 A HA -0.087 4.233 4.320 0.000 0.000 0.244 6 A C 1.367 178.952 177.584 0.002 0.000 1.045 6 A CA 0.362 52.401 52.037 0.002 0.000 0.761 6 A CB -0.335 18.666 19.000 0.002 0.000 0.962 6 A HN 0.553 nan 8.150 nan 0.000 0.512 7 K N 0.869 121.270 120.400 0.002 0.000 2.097 7 K HA -0.092 4.228 4.320 0.000 0.000 0.206 7 K C 0.487 177.088 176.600 0.002 0.000 1.049 7 K CA 1.797 58.086 56.287 0.002 0.000 0.933 7 K CB -0.047 32.455 32.500 0.002 0.000 0.717 7 K HN 0.894 nan 8.250 nan 0.000 0.442 8 T N -0.088 114.467 114.554 0.002 0.000 3.542 8 T HA 0.299 4.649 4.350 0.000 0.000 0.276 8 T C -2.756 171.945 174.700 0.002 0.000 1.412 8 T CA -1.767 60.334 62.100 0.002 0.000 1.664 8 T CB 0.841 69.710 68.868 0.003 0.000 0.863 8 T HN -0.183 nan 8.240 nan 0.000 0.661 9 P HA 0.138 nan 4.420 nan 0.000 0.264 9 P C -0.195 177.105 177.300 -0.000 0.000 1.173 9 P CA 0.270 63.370 63.100 0.000 0.000 0.761 9 P CB 0.305 32.005 31.700 -0.000 0.000 0.794 10 T N 1.771 116.325 114.554 -0.000 0.000 2.853 10 T HA 0.309 4.659 4.350 0.000 0.000 0.317 10 T C 0.401 175.098 174.700 -0.004 0.000 1.059 10 T CA -0.609 61.490 62.100 -0.001 0.000 0.954 10 T CB 0.017 68.886 68.868 0.000 0.000 0.994 10 T HN 0.450 nan 8.240 nan 0.000 0.479 11 S N 3.917 119.614 115.700 -0.005 0.000 2.589 11 S HA 0.179 4.649 4.470 0.000 0.000 0.265 11 S C -1.569 173.025 174.600 -0.011 0.000 1.342 11 S CA -1.019 57.177 58.200 -0.007 0.000 1.005 11 S CB 0.483 63.679 63.200 -0.007 0.000 0.909 11 S HN 0.237 nan 8.310 nan 0.000 0.555 12 P HA -0.128 nan 4.420 nan 0.000 0.216 12 P C 1.521 178.809 177.300 -0.020 0.000 1.150 12 P CA 1.154 64.244 63.100 -0.018 0.000 0.843 12 P CB 0.052 31.742 31.700 -0.017 0.000 0.787 13 K N 0.187 120.577 120.400 -0.016 0.000 2.026 13 K HA -0.157 4.163 4.320 0.000 0.000 0.208 13 K C 1.949 178.538 176.600 -0.018 0.000 1.048 13 K CA 1.515 57.792 56.287 -0.017 0.000 0.929 13 K CB -0.409 32.083 32.500 -0.012 0.000 0.713 13 K HN 0.248 nan 8.250 nan 0.000 0.439 14 E N 0.389 120.581 120.200 -0.013 0.000 2.110 14 E HA -0.198 4.152 4.350 0.000 0.000 0.193 14 E C 2.160 178.751 176.600 -0.015 0.000 0.988 14 E CA 0.979 57.373 56.400 -0.011 0.000 0.804 14 E CB 0.004 29.701 29.700 -0.006 0.000 0.745 14 E HN 0.390 nan 8.360 nan 0.000 0.458 15 Q N 0.294 120.082 119.800 -0.020 0.000 2.124 15 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 15 Q C 2.268 178.239 176.000 -0.048 0.000 0.977 15 Q CA 1.205 56.991 55.803 -0.028 0.000 0.850 15 Q CB -0.160 28.562 28.738 -0.027 0.000 0.901 15 Q HN 0.225 nan 8.270 nan 0.000 0.429 16 A N 1.014 123.803 122.820 -0.051 0.000 1.902 16 A HA -0.175 4.145 4.320 0.000 0.000 0.217 16 A C 2.044 179.591 177.584 -0.062 0.000 1.181 16 A CA 1.134 53.130 52.037 -0.069 0.000 0.623 16 A CB -0.579 18.388 19.000 -0.055 0.000 0.818 16 A HN 0.278 nan 8.150 nan 0.000 0.443 17 I N -0.398 120.150 120.570 -0.036 0.000 2.113 17 I HA -0.190 3.980 4.170 0.000 0.000 0.238 17 I C 2.786 178.895 176.117 -0.015 0.000 1.070 17 I CA 1.206 62.493 61.300 -0.022 0.000 1.332 17 I CB -0.787 37.206 38.000 -0.011 0.000 1.044 17 I HN 0.382 nan 8.210 nan 0.000 0.402 18 G N 1.029 109.823 108.800 -0.009 0.000 2.476 18 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 18 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 18 G C 1.636 176.543 174.900 0.011 0.000 1.164 18 G CA 0.894 46.000 45.100 0.010 0.000 0.768 18 G HN 0.214 nan 8.290 nan 0.000 0.560 19 L N 1.211 122.406 121.223 -0.047 0.000 1.970 19 L HA -0.048 4.292 4.340 0.000 0.000 0.212 19 L C 3.078 179.852 176.870 -0.159 0.000 1.071 19 L CA 2.519 57.276 54.840 -0.137 0.000 0.751 19 L CB -0.920 40.969 42.059 -0.285 0.000 0.889 19 L HN 0.215 nan 8.230 nan 0.000 0.432 20 S N -1.075 114.538 115.700 -0.145 0.000 2.372 20 S HA -0.223 4.247 4.470 0.000 0.000 0.227 20 S C 1.994 176.628 174.600 0.058 0.000 1.044 20 S CA 1.611 59.777 58.200 -0.057 0.000 1.050 20 S CB -0.662 62.512 63.200 -0.043 0.000 0.901 20 S HN 0.349 nan 8.310 nan 0.000 0.447 21 V N 1.514 121.462 119.914 0.056 0.000 2.343 21 V HA -0.189 3.931 4.120 0.000 0.000 0.247 21 V C 2.530 178.721 176.094 0.162 0.000 1.051 21 V CA 2.128 64.481 62.300 0.089 0.000 1.036 21 V CB -1.293 30.566 31.823 0.060 0.000 0.654 21 V HN 0.523 nan 8.190 nan 0.000 0.451 22 T N -0.187 114.487 114.554 0.200 0.000 2.674 22 T HA -0.159 4.191 4.350 0.000 0.000 0.265 22 T C 1.708 176.698 174.700 0.484 0.000 1.039 22 T CA 1.778 64.073 62.100 0.326 0.000 1.150 22 T CB -0.444 68.619 68.868 0.326 0.000 0.864 22 T HN 0.400 nan 8.240 nan 0.000 0.427 23 F N 0.889 120.905 119.950 0.110 0.000 2.126 23 F HA -0.078 4.449 4.527 0.000 0.000 0.299 23 F C 2.193 178.083 175.800 0.149 0.000 1.096 23 F CA 0.613 58.663 58.000 0.083 0.000 1.255 23 F CB -0.383 38.628 39.000 0.018 0.000 0.997 23 F HN 0.077 nan 8.300 nan 0.000 0.479 24 L N -0.257 121.153 121.223 0.312 0.000 2.131 24 L HA -0.214 4.126 4.340 0.000 0.000 0.210 24 L C 2.601 179.583 176.870 0.186 0.000 1.092 24 L CA 1.424 56.387 54.840 0.206 0.000 0.759 24 L CB -0.726 41.416 42.059 0.139 0.000 0.903 24 L HN 0.189 nan 8.230 nan 0.000 0.435 25 S N -0.756 115.068 115.700 0.206 0.000 2.428 25 S HA -0.087 4.383 4.470 0.000 0.000 0.230 25 S C 1.758 176.406 174.600 0.081 0.000 1.014 25 S CA 0.674 58.938 58.200 0.107 0.000 0.957 25 S CB -0.498 62.741 63.200 0.065 0.000 0.784 25 S HN 0.302 nan 8.310 nan 0.000 0.499 26 F N 1.248 121.213 119.950 0.026 0.000 2.335 26 F HA 0.399 4.926 4.527 0.000 0.000 0.296 26 F C 2.073 177.883 175.800 0.017 0.000 1.091 26 F CA 0.464 58.465 58.000 0.002 0.000 1.399 26 F CB -0.179 38.790 39.000 -0.050 0.000 1.067 26 F HN 0.159 nan 8.300 nan 0.000 0.520 27 L N -0.902 120.464 121.223 0.239 0.000 2.162 27 L HA -0.075 4.265 4.340 0.000 0.000 0.205 27 L C 2.169 179.129 176.870 0.151 0.000 1.086 27 L CA 0.649 55.587 54.840 0.163 0.000 0.778 27 L CB -0.442 41.697 42.059 0.134 0.000 0.928 27 L HN 0.147 nan 8.230 nan 0.000 0.446 28 L N -0.077 121.230 121.223 0.140 0.000 2.023 28 L HA -0.098 4.242 4.340 0.000 0.000 0.205 28 L C -0.103 176.868 176.870 0.168 0.000 1.073 28 L CA 1.329 56.250 54.840 0.135 0.000 0.745 28 L CB -1.738 40.379 42.059 0.097 0.000 0.900 28 L HN 0.201 nan 8.230 nan 0.000 0.435 29 P HA -0.120 nan 4.420 nan 0.000 0.216 29 P C 1.492 178.931 177.300 0.233 0.000 1.153 29 P CA 1.643 64.823 63.100 0.133 0.000 0.848 29 P CB 0.001 31.726 31.700 0.043 0.000 0.787 30 A N 0.121 123.053 122.820 0.186 0.000 1.858 30 A HA -0.107 4.213 4.320 0.000 0.000 0.216 30 A C 2.543 180.267 177.584 0.232 0.000 1.190 30 A CA 2.221 54.375 52.037 0.195 0.000 0.617 30 A CB -2.002 17.087 19.000 0.149 0.000 0.827 30 A HN 0.256 nan 8.150 nan 0.000 0.443 31 G N -1.618 107.310 108.800 0.213 0.000 2.505 31 G HA2 -0.351 3.609 3.960 0.000 0.000 0.220 31 G HA3 -0.351 3.609 3.960 0.000 0.000 0.220 31 G C 1.429 176.500 174.900 0.285 0.000 1.145 31 G CA 1.237 46.461 45.100 0.206 0.000 0.761 31 G HN 0.719 nan 8.290 nan 0.000 0.571 32 W N 0.705 122.104 121.300 0.164 0.000 2.358 32 W HA -0.093 4.567 4.660 -0.000 0.000 0.303 32 W C 2.532 179.293 176.519 0.403 0.000 1.208 32 W CA 1.837 59.338 57.345 0.261 0.000 1.274 32 W CB -0.213 29.352 29.460 0.176 0.000 1.138 32 W HN 0.047 nan 8.180 nan 0.000 0.515 33 V N 0.396 120.661 119.914 0.585 0.000 2.379 33 V HA -0.281 3.839 4.120 0.000 0.000 0.245 33 V C 2.207 178.467 176.094 0.276 0.000 1.044 33 V CA 1.410 64.013 62.300 0.505 0.000 1.036 33 V CB -1.047 31.052 31.823 0.461 0.000 0.664 33 V HN 0.102 nan 8.190 nan 0.000 0.453 34 L N -0.880 120.466 121.223 0.206 0.000 2.046 34 L HA -0.178 4.162 4.340 0.000 0.000 0.208 34 L C 2.287 179.148 176.870 -0.014 0.000 1.077 34 L CA 1.949 56.849 54.840 0.100 0.000 0.747 34 L CB -1.411 40.709 42.059 0.103 0.000 0.896 34 L HN 0.465 nan 8.230 nan 0.000 0.432 35 Y N 0.094 120.300 120.300 -0.155 0.000 2.165 35 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 35 Y C 2.281 177.835 175.900 -0.576 0.000 1.155 35 Y CA 1.984 59.875 58.100 -0.348 0.000 1.164 35 Y CB -0.237 37.976 38.460 -0.411 0.000 0.978 35 Y HN 0.365 nan 8.280 nan 0.000 0.513 36 H N -0.505 118.299 119.070 -0.444 0.000 2.526 36 H HA 0.122 4.678 4.556 0.000 0.000 0.274 36 H C 1.939 176.614 175.328 -1.088 0.000 0.999 36 H CA 0.205 55.772 56.048 -0.802 0.000 1.157 36 H CB -0.060 29.050 29.762 -1.087 0.000 1.407 36 H HN 0.342 nan 8.280 nan 0.000 0.568 37 L N 0.080 120.978 121.223 -0.543 0.000 2.081 37 L HA -0.241 4.099 4.340 0.000 0.000 0.212 37 L C 1.864 178.542 176.870 -0.322 0.000 1.080 37 L CA 1.448 56.091 54.840 -0.328 0.000 0.754 37 L CB -0.109 41.889 42.059 -0.102 0.000 0.893 37 L HN 0.352 nan 8.230 nan 0.000 0.433 38 D N -0.141 120.060 120.400 -0.331 0.000 2.144 38 D HA -0.151 4.489 4.640 0.000 0.000 0.199 38 D C 1.750 177.927 176.300 -0.205 0.000 0.984 38 D CA 0.872 54.735 54.000 -0.229 0.000 0.834 38 D CB -0.023 40.640 40.800 -0.227 0.000 0.955 38 D HN 0.310 nan 8.370 nan 0.000 0.465 39 N N -0.760 117.750 118.700 -0.316 0.000 2.459 39 N HA -0.109 4.631 4.740 0.000 0.000 0.181 39 N C 1.458 176.931 175.510 -0.061 0.000 1.046 39 N CA 0.535 53.460 53.050 -0.209 0.000 0.904 39 N CB -0.372 37.991 38.487 -0.208 0.000 0.964 39 N HN 0.503 nan 8.380 nan 0.000 0.444 40 Y N 1.446 121.737 120.300 -0.016 0.000 2.177 40 Y HA 0.049 4.599 4.550 0.000 0.000 0.291 40 Y C 2.143 178.041 175.900 -0.003 0.000 1.117 40 Y CA 0.101 58.201 58.100 -0.000 0.000 1.114 40 Y CB -0.044 38.420 38.460 0.006 0.000 1.017 40 Y HN -0.133 nan 8.280 nan 0.000 0.505 41 K N 0.810 121.294 120.400 0.140 0.000 1.987 41 K HA -0.245 4.075 4.320 0.000 0.000 0.232 41 K C 0.893 177.521 176.600 0.048 0.000 1.003 41 K CA 1.571 57.899 56.287 0.068 0.000 1.066 41 K CB -0.367 32.145 32.500 0.019 0.000 0.718 41 K HN -0.167 nan 8.250 nan 0.000 0.477 42 K N 1.506 121.918 120.400 0.020 0.000 2.220 42 K HA 0.163 4.483 4.320 0.000 0.000 0.283 42 K C -1.285 175.332 176.600 0.029 0.000 1.098 42 K CA 0.299 56.597 56.287 0.019 0.000 0.928 42 K CB 0.402 32.905 32.500 0.004 0.000 1.214 42 K HN 0.271 nan 8.250 nan 0.000 0.442 43 S N 0.000 115.728 115.700 0.047 0.000 2.498 43 S HA 0.000 4.470 4.470 0.000 0.000 0.327 43 S CA 0.000 58.233 58.200 0.056 0.000 1.107 43 S CB 0.000 63.252 63.200 0.087 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517