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 3ag1_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 0.000 176.118 176.117 0.002 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 0.003 0.000 1.214 2 T N 3.957 118.513 114.554 0.002 0.000 2.895 2 T HA 0.945 5.295 4.350 0.000 0.000 0.283 2 T C -0.246 174.455 174.700 0.002 0.000 1.014 2 T CA -0.356 61.745 62.100 0.002 0.000 1.037 2 T CB 1.924 70.793 68.868 0.002 0.000 1.006 2 T HN 0.840 nan 8.240 nan 0.000 0.468 3 A N 2.226 125.048 122.820 0.002 0.000 2.380 3 A HA 0.700 5.020 4.320 0.000 0.000 0.315 3 A C -0.052 177.533 177.584 0.002 0.000 1.101 3 A CA -1.144 50.895 52.037 0.002 0.000 0.771 3 A CB 1.072 20.073 19.000 0.002 0.000 1.287 3 A HN 0.869 nan 8.150 nan 0.000 0.436 4 K N 1.106 121.507 120.400 0.002 0.000 2.276 4 K HA 0.322 4.642 4.320 0.000 0.000 0.259 4 K C -2.163 174.438 176.600 0.001 0.000 1.001 4 K CA -0.935 55.353 56.287 0.001 0.000 0.927 4 K CB -0.165 32.336 32.500 0.002 0.000 0.969 4 K HN 0.468 nan 8.250 nan 0.000 0.490 5 P HA -0.024 nan 4.420 nan 0.000 0.267 5 P C -1.019 176.282 177.300 0.001 0.000 1.200 5 P CA -0.155 62.946 63.100 0.001 0.000 0.772 5 P CB 0.397 32.097 31.700 0.000 0.000 0.855 6 A N 2.666 125.486 122.820 0.001 0.000 2.580 6 A HA -0.103 4.217 4.320 0.000 0.000 0.244 6 A C 1.450 179.035 177.584 0.001 0.000 1.045 6 A CA 0.390 52.428 52.037 0.001 0.000 0.761 6 A CB -0.278 18.723 19.000 0.001 0.000 0.962 6 A HN 0.575 nan 8.150 nan 0.000 0.512 7 K N 0.578 120.979 120.400 0.001 0.000 2.211 7 K HA -0.076 4.244 4.320 0.000 0.000 0.203 7 K C 0.425 177.026 176.600 0.001 0.000 1.050 7 K CA 1.681 57.968 56.287 0.001 0.000 0.945 7 K CB 0.003 32.504 32.500 0.002 0.000 0.732 7 K HN 0.934 nan 8.250 nan 0.000 0.451 8 T N -0.248 114.306 114.554 0.001 0.000 3.428 8 T HA 0.288 4.638 4.350 0.000 0.000 0.301 8 T C -2.802 171.899 174.700 0.000 0.000 1.323 8 T CA -1.784 60.317 62.100 0.001 0.000 1.647 8 T CB 0.980 69.849 68.868 0.001 0.000 0.871 8 T HN -0.188 nan 8.240 nan 0.000 0.627 9 P HA 0.206 nan 4.420 nan 0.000 0.264 9 P C -0.242 177.057 177.300 -0.002 0.000 1.179 9 P CA 0.149 63.249 63.100 -0.001 0.000 0.763 9 P CB 0.331 32.030 31.700 -0.002 0.000 0.806 10 T N 1.469 116.022 114.554 -0.002 0.000 2.801 10 T HA 0.325 4.675 4.350 0.000 0.000 0.306 10 T C 0.394 175.091 174.700 -0.006 0.000 1.020 10 T CA -0.604 61.494 62.100 -0.004 0.000 0.948 10 T CB 0.121 68.987 68.868 -0.003 0.000 0.962 10 T HN 0.473 nan 8.240 nan 0.000 0.465 11 S N 3.905 119.601 115.700 -0.007 0.000 2.589 11 S HA 0.181 4.651 4.470 0.000 0.000 0.265 11 S C -1.597 172.996 174.600 -0.012 0.000 1.342 11 S CA -0.989 57.206 58.200 -0.008 0.000 1.005 11 S CB 0.474 63.669 63.200 -0.008 0.000 0.909 11 S HN 0.246 nan 8.310 nan 0.000 0.555 12 P HA -0.146 nan 4.420 nan 0.000 0.217 12 P C 1.454 178.742 177.300 -0.021 0.000 1.148 12 P CA 1.235 64.325 63.100 -0.017 0.000 0.834 12 P CB 0.073 31.764 31.700 -0.016 0.000 0.783 13 K N 0.157 120.547 120.400 -0.017 0.000 2.116 13 K HA -0.110 4.210 4.320 0.000 0.000 0.203 13 K C 1.826 178.414 176.600 -0.019 0.000 1.052 13 K CA 1.180 57.456 56.287 -0.018 0.000 0.952 13 K CB -0.144 32.348 32.500 -0.014 0.000 0.729 13 K HN 0.152 nan 8.250 nan 0.000 0.446 14 E N 0.629 120.819 120.200 -0.015 0.000 2.077 14 E HA -0.208 4.142 4.350 0.000 0.000 0.193 14 E C 2.151 178.740 176.600 -0.018 0.000 0.989 14 E CA 1.119 57.511 56.400 -0.013 0.000 0.800 14 E CB 0.007 29.701 29.700 -0.009 0.000 0.746 14 E HN 0.409 nan 8.360 nan 0.000 0.452 15 Q N 0.069 119.856 119.800 -0.022 0.000 2.167 15 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 15 Q C 2.180 178.151 176.000 -0.049 0.000 0.970 15 Q CA 1.094 56.879 55.803 -0.030 0.000 0.855 15 Q CB -0.091 28.629 28.738 -0.030 0.000 0.911 15 Q HN 0.216 nan 8.270 nan 0.000 0.438 16 A N 0.696 123.486 122.820 -0.050 0.000 1.933 16 A HA -0.158 4.162 4.320 0.000 0.000 0.218 16 A C 1.954 179.498 177.584 -0.066 0.000 1.175 16 A CA 1.030 53.026 52.037 -0.068 0.000 0.628 16 A CB -0.468 18.500 19.000 -0.054 0.000 0.814 16 A HN 0.296 nan 8.150 nan 0.000 0.444 17 I N -0.496 120.050 120.570 -0.041 0.000 2.286 17 I HA -0.137 4.033 4.170 0.000 0.000 0.245 17 I C 2.722 178.826 176.117 -0.022 0.000 1.104 17 I CA 1.007 62.291 61.300 -0.027 0.000 1.397 17 I CB -0.647 37.345 38.000 -0.014 0.000 1.072 17 I HN 0.370 nan 8.210 nan 0.000 0.417 18 G N 1.199 109.986 108.800 -0.021 0.000 2.440 18 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 18 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 18 G C 1.638 176.531 174.900 -0.013 0.000 1.154 18 G CA 0.741 45.839 45.100 -0.004 0.000 0.767 18 G HN 0.229 nan 8.290 nan 0.000 0.552 19 L N 1.117 122.292 121.223 -0.079 0.000 2.023 19 L HA 0.068 4.408 4.340 0.000 0.000 0.205 19 L C 2.962 179.705 176.870 -0.213 0.000 1.073 19 L CA 2.318 57.044 54.840 -0.190 0.000 0.745 19 L CB -0.865 41.007 42.059 -0.311 0.000 0.900 19 L HN 0.184 nan 8.230 nan 0.000 0.435 20 S N -0.840 114.766 115.700 -0.156 0.000 2.365 20 S HA -0.210 4.260 4.470 0.000 0.000 0.225 20 S C 1.988 176.619 174.600 0.051 0.000 1.039 20 S CA 1.671 59.830 58.200 -0.069 0.000 1.033 20 S CB -0.641 62.532 63.200 -0.044 0.000 0.887 20 S HN 0.353 nan 8.310 nan 0.000 0.447 21 V N 1.483 121.428 119.914 0.052 0.000 2.358 21 V HA -0.162 3.958 4.120 0.000 0.000 0.246 21 V C 2.523 178.716 176.094 0.164 0.000 1.047 21 V CA 2.021 64.374 62.300 0.088 0.000 1.035 21 V CB -1.259 30.598 31.823 0.056 0.000 0.658 21 V HN 0.513 nan 8.190 nan 0.000 0.452 22 T N -0.207 114.469 114.554 0.203 0.000 2.708 22 T HA -0.170 4.180 4.350 0.000 0.000 0.266 22 T C 1.704 176.707 174.700 0.505 0.000 1.037 22 T CA 1.755 64.052 62.100 0.328 0.000 1.146 22 T CB -0.406 68.653 68.868 0.319 0.000 0.865 22 T HN 0.420 nan 8.240 nan 0.000 0.435 23 F N 0.561 120.590 119.950 0.132 0.000 2.234 23 F HA 0.055 4.582 4.527 0.000 0.000 0.299 23 F C 2.124 178.025 175.800 0.169 0.000 1.087 23 F CA 0.384 58.458 58.000 0.122 0.000 1.340 23 F CB -0.170 38.858 39.000 0.047 0.000 1.031 23 F HN 0.078 nan 8.300 nan 0.000 0.500 24 L N -0.441 120.981 121.223 0.331 0.000 2.156 24 L HA -0.182 4.158 4.340 0.000 0.000 0.208 24 L C 2.580 179.551 176.870 0.168 0.000 1.095 24 L CA 1.353 56.318 54.840 0.207 0.000 0.770 24 L CB -0.613 41.531 42.059 0.143 0.000 0.914 24 L HN 0.164 nan 8.230 nan 0.000 0.439 25 S N -0.953 114.851 115.700 0.174 0.000 2.453 25 S HA -0.077 4.393 4.470 0.000 0.000 0.231 25 S C 1.718 176.314 174.600 -0.006 0.000 1.005 25 S CA 0.563 58.798 58.200 0.058 0.000 0.949 25 S CB -0.442 62.769 63.200 0.019 0.000 0.774 25 S HN 0.259 nan 8.310 nan 0.000 0.510 26 F N 1.488 121.455 119.950 0.028 0.000 2.179 26 F HA 0.350 4.877 4.527 0.000 0.000 0.292 26 F C 2.119 177.924 175.800 0.009 0.000 1.089 26 F CA 0.747 58.745 58.000 -0.004 0.000 1.295 26 F CB -0.280 38.679 39.000 -0.068 0.000 1.041 26 F HN 0.134 nan 8.300 nan 0.000 0.487 27 L N -0.804 120.550 121.223 0.218 0.000 2.131 27 L HA -0.122 4.218 4.340 0.000 0.000 0.206 27 L C 2.266 179.218 176.870 0.136 0.000 1.087 27 L CA 0.576 55.505 54.840 0.149 0.000 0.767 27 L CB -0.584 41.548 42.059 0.123 0.000 0.917 27 L HN 0.143 nan 8.230 nan 0.000 0.441 28 L N 0.057 121.354 121.223 0.124 0.000 1.994 28 L HA -0.122 4.218 4.340 0.000 0.000 0.208 28 L C 0.071 177.036 176.870 0.158 0.000 1.071 28 L CA 1.749 56.662 54.840 0.123 0.000 0.745 28 L CB -1.936 40.172 42.059 0.082 0.000 0.892 28 L HN 0.240 nan 8.230 nan 0.000 0.431 29 P HA -0.100 nan 4.420 nan 0.000 0.216 29 P C 1.490 178.927 177.300 0.229 0.000 1.153 29 P CA 1.586 64.767 63.100 0.136 0.000 0.848 29 P CB -0.009 31.712 31.700 0.034 0.000 0.787 30 A N -0.014 122.907 122.820 0.170 0.000 1.933 30 A HA -0.055 4.265 4.320 0.000 0.000 0.218 30 A C 2.493 180.205 177.584 0.212 0.000 1.175 30 A CA 1.976 54.120 52.037 0.178 0.000 0.628 30 A CB -1.901 17.177 19.000 0.131 0.000 0.814 30 A HN 0.273 nan 8.150 nan 0.000 0.444 31 G N -1.629 107.295 108.800 0.207 0.000 2.418 31 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 31 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 31 G C 1.354 176.424 174.900 0.282 0.000 1.158 31 G CA 1.051 46.273 45.100 0.203 0.000 0.771 31 G HN 0.664 nan 8.290 nan 0.000 0.545 32 W N 0.941 122.337 121.300 0.159 0.000 2.317 32 W HA -0.163 4.497 4.660 -0.000 0.000 0.318 32 W C 2.597 179.358 176.519 0.403 0.000 1.227 32 W CA 2.134 59.629 57.345 0.251 0.000 1.269 32 W CB -0.445 29.104 29.460 0.148 0.000 1.155 32 W HN 0.046 nan 8.180 nan 0.000 0.484 33 V N 0.220 120.416 119.914 0.470 0.000 2.358 33 V HA -0.284 3.836 4.120 0.000 0.000 0.246 33 V C 2.187 178.423 176.094 0.237 0.000 1.047 33 V CA 1.502 64.033 62.300 0.386 0.000 1.035 33 V CB -1.039 31.009 31.823 0.375 0.000 0.658 33 V HN 0.117 nan 8.190 nan 0.000 0.452 34 L N -1.108 120.224 121.223 0.182 0.000 2.027 34 L HA -0.114 4.226 4.340 0.000 0.000 0.206 34 L C 2.265 179.134 176.870 -0.002 0.000 1.074 34 L CA 1.865 56.761 54.840 0.094 0.000 0.745 34 L CB -1.464 40.653 42.059 0.096 0.000 0.898 34 L HN 0.430 nan 8.230 nan 0.000 0.433 35 Y N 0.633 120.854 120.300 -0.132 0.000 2.096 35 Y HA -0.343 4.207 4.550 0.000 0.000 0.278 35 Y C 2.318 177.914 175.900 -0.507 0.000 1.192 35 Y CA 2.273 60.188 58.100 -0.309 0.000 1.143 35 Y CB -0.357 37.876 38.460 -0.379 0.000 0.963 35 Y HN 0.398 nan 8.280 nan 0.000 0.505 36 H N -0.502 118.361 119.070 -0.345 0.000 2.536 36 H HA 0.118 4.674 4.556 0.000 0.000 0.276 36 H C 1.896 176.650 175.328 -0.957 0.000 1.019 36 H CA 0.251 55.881 56.048 -0.696 0.000 1.159 36 H CB -0.155 29.017 29.762 -0.983 0.000 1.373 36 H HN 0.367 nan 8.280 nan 0.000 0.584 37 L N -0.110 120.855 121.223 -0.431 0.000 2.131 37 L HA -0.183 4.157 4.340 0.000 0.000 0.210 37 L C 1.649 178.393 176.870 -0.210 0.000 1.092 37 L CA 1.306 56.025 54.840 -0.202 0.000 0.759 37 L CB -0.000 42.030 42.059 -0.048 0.000 0.903 37 L HN 0.338 nan 8.230 nan 0.000 0.435 38 D N -0.197 120.036 120.400 -0.279 0.000 2.123 38 D HA -0.149 4.491 4.640 0.000 0.000 0.200 38 D C 1.784 177.972 176.300 -0.187 0.000 0.976 38 D CA 0.805 54.685 54.000 -0.201 0.000 0.831 38 D CB 0.069 40.735 40.800 -0.224 0.000 0.974 38 D HN 0.203 nan 8.370 nan 0.000 0.469 39 N N -0.577 117.941 118.700 -0.303 0.000 2.364 39 N HA -0.164 4.576 4.740 0.000 0.000 0.183 39 N C 1.266 176.727 175.510 -0.080 0.000 1.022 39 N CA 0.764 53.678 53.050 -0.227 0.000 0.883 39 N CB -0.357 37.955 38.487 -0.291 0.000 0.965 39 N HN 0.521 nan 8.380 nan 0.000 0.438 40 Y N 0.374 120.659 120.300 -0.024 0.000 2.448 40 Y HA 0.120 4.670 4.550 0.000 0.000 0.289 40 Y C 2.125 178.019 175.900 -0.011 0.000 1.114 40 Y CA 0.009 58.102 58.100 -0.012 0.000 1.235 40 Y CB 0.318 38.772 38.460 -0.009 0.000 1.045 40 Y HN -0.059 nan 8.280 nan 0.000 0.554 41 K N 0.843 121.313 120.400 0.116 0.000 1.995 41 K HA -0.089 4.231 4.320 0.000 0.000 0.217 41 K C 1.018 177.640 176.600 0.038 0.000 1.030 41 K CA 0.698 57.022 56.287 0.061 0.000 0.971 41 K CB -0.141 32.373 32.500 0.023 0.000 0.775 41 K HN -0.290 nan 8.250 nan 0.000 0.446 42 K N 1.490 121.898 120.400 0.012 0.000 2.686 42 K HA 0.133 4.453 4.320 0.000 0.000 0.244 42 K C -1.305 175.305 176.600 0.016 0.000 1.262 42 K CA 0.195 56.487 56.287 0.009 0.000 1.199 42 K CB -0.520 31.977 32.500 -0.004 0.000 1.428 42 K HN 0.186 nan 8.250 nan 0.000 0.247 43 S N 0.000 115.722 115.700 0.037 0.000 2.498 43 S HA 0.000 4.470 4.470 0.000 0.000 0.327 43 S CA 0.000 58.228 58.200 0.047 0.000 1.107 43 S CB 0.000 63.236 63.200 0.061 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517