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 2ezw_1_B DATA FIRST_RESID 12 DATA SEQUENCE SLRECELYVQ KHNIQALLKD SIVQLCTARP ERPMAFLREY FEKLEKEEAK 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 12 S HA 0.000 4.474 4.470 0.006 0.000 0.327 12 S C 0.000 174.605 174.600 0.008 0.000 1.055 12 S CA 0.000 58.204 58.200 0.006 0.000 1.107 12 S CB 0.000 63.202 63.200 0.004 0.000 0.593 13 L N 1.058 122.286 121.223 0.009 0.000 2.341 13 L HA -0.052 4.294 4.340 0.011 0.000 0.214 13 L C 0.963 177.843 176.870 0.016 0.000 1.115 13 L CA 1.385 56.231 54.840 0.011 0.000 0.820 13 L CB -0.024 42.040 42.059 0.009 0.000 0.944 13 L HN -0.101 8.133 8.230 0.007 0.000 0.452 14 R N -0.802 119.708 120.500 0.016 0.000 2.066 14 R HA -0.178 4.174 4.340 0.020 0.000 0.232 14 R C 2.373 178.689 176.300 0.026 0.000 1.131 14 R CA 2.854 58.966 56.100 0.019 0.000 0.955 14 R CB -0.883 29.426 30.300 0.015 0.000 0.851 14 R HN 0.354 8.599 8.270 0.013 0.033 0.432 15 E N -0.335 119.880 120.200 0.024 0.000 2.160 15 E HA -0.187 4.183 4.350 0.033 0.000 0.195 15 E C 2.178 178.803 176.600 0.041 0.000 0.991 15 E CA 2.398 58.816 56.400 0.030 0.000 0.810 15 E CB -0.984 28.729 29.700 0.022 0.000 0.742 15 E HN 0.446 8.817 8.360 0.019 0.000 0.466 16 C N -0.281 119.039 119.300 0.034 0.000 2.435 16 C HA -0.093 4.389 4.460 0.036 0.000 0.279 16 C C 1.609 176.642 174.990 0.071 0.000 1.321 16 C CA 2.489 61.531 59.018 0.040 0.000 1.752 16 C CB -1.432 26.322 27.740 0.022 0.000 1.959 16 C HN -0.098 8.129 8.230 0.026 0.018 0.500 17 E N -0.194 120.042 120.200 0.061 0.000 2.511 17 E HA -0.111 4.289 4.350 0.084 0.000 0.196 17 E C 0.319 176.969 176.600 0.083 0.000 1.066 17 E CA 0.821 57.264 56.400 0.070 0.000 0.871 17 E CB -0.539 29.186 29.700 0.042 0.000 0.863 17 E HN -0.484 7.777 8.360 0.045 0.127 0.520 18 L N -2.302 118.976 121.223 0.092 0.000 2.362 18 L HA -0.201 4.179 4.340 0.066 0.000 0.219 18 L C 0.955 177.904 176.870 0.132 0.000 1.134 18 L CA 1.757 56.652 54.840 0.092 0.000 0.807 18 L CB 0.168 42.277 42.059 0.084 0.000 0.927 18 L HN -0.675 7.402 8.230 0.086 0.204 0.447 19 Y N -1.477 118.841 120.300 0.031 0.000 2.301 19 Y HA -0.120 4.458 4.550 0.047 0.000 0.295 19 Y C 0.751 176.679 175.900 0.046 0.000 1.119 19 Y CA 2.462 60.585 58.100 0.038 0.000 1.162 19 Y CB 1.567 40.040 38.460 0.020 0.000 1.046 19 Y HN -0.824 7.565 8.280 0.259 0.046 0.538 20 V N -3.939 116.031 119.914 0.094 0.000 2.743 20 V HA -0.052 4.001 4.120 -0.112 0.000 0.356 20 V C -0.528 175.541 176.094 -0.042 0.000 1.594 20 V CA -0.925 61.372 62.300 -0.004 0.000 1.652 20 V CB -1.928 29.953 31.823 0.096 0.000 1.389 20 V HN -0.211 8.111 8.190 0.221 0.000 0.514 21 Q N 1.309 121.063 119.800 -0.077 0.000 3.052 21 Q HA 0.008 4.316 4.340 -0.052 0.000 0.218 21 Q C 0.967 176.871 176.000 -0.160 0.000 1.162 21 Q CA 0.084 55.841 55.803 -0.077 0.000 0.379 21 Q CB 1.432 30.153 28.738 -0.028 0.000 5.651 21 Q HN -0.337 7.774 8.270 -0.115 0.090 0.323 22 K N -1.410 118.803 120.400 -0.312 0.000 2.596 22 K HA 0.006 4.189 4.320 -0.227 0.000 0.211 22 K C -0.121 176.137 176.600 -0.569 0.000 1.046 22 K CA 0.840 56.886 56.287 -0.401 0.000 1.202 22 K CB -0.830 31.413 32.500 -0.429 0.000 0.925 22 K HN 0.364 8.414 8.250 -0.334 0.000 0.486 23 H N -4.906 114.101 119.070 -0.105 0.000 3.241 23 H HA 0.172 4.682 4.556 -0.076 0.000 0.260 23 H C -0.331 174.899 175.328 -0.163 0.000 1.084 23 H CA 0.239 56.214 56.048 -0.123 0.000 1.203 23 H CB 1.277 30.946 29.762 -0.156 0.000 1.524 23 H HN -0.120 7.925 8.280 -0.209 0.109 0.521 24 N N -0.321 118.315 118.700 -0.106 0.000 2.804 24 N HA 0.009 4.687 4.740 -0.103 0.000 0.233 24 N C 0.531 176.014 175.510 -0.044 0.000 1.020 24 N CA 1.197 54.171 53.050 -0.125 0.000 1.164 24 N CB 1.432 39.756 38.487 -0.272 0.000 1.571 24 N HN -0.667 7.638 8.380 -0.125 0.000 0.551 25 I N 0.724 121.268 120.570 -0.043 0.000 3.428 25 I HA -0.082 4.081 4.170 -0.011 0.000 0.286 25 I C 1.041 177.158 176.117 0.001 0.000 1.287 25 I CA 0.262 61.552 61.300 -0.016 0.000 1.396 25 I CB -0.016 37.972 38.000 -0.019 0.000 1.062 25 I HN 0.081 8.253 8.210 -0.063 0.000 0.471 26 Q N 1.227 121.015 119.800 -0.020 0.000 2.030 26 Q HA -0.417 3.912 4.340 -0.017 0.000 0.204 26 Q C 1.888 177.917 176.000 0.048 0.000 0.986 26 Q CA 3.968 59.763 55.803 -0.013 0.000 0.843 26 Q CB -0.726 27.970 28.738 -0.070 0.000 0.904 26 Q HN 0.097 8.275 8.270 -0.048 0.063 0.420 27 A N -2.503 120.360 122.820 0.072 0.000 2.032 27 A HA -0.227 4.158 4.320 0.108 0.000 0.221 27 A C 2.383 180.115 177.584 0.246 0.000 1.165 27 A CA 2.827 54.947 52.037 0.138 0.000 0.645 27 A CB -0.953 18.138 19.000 0.152 0.000 0.807 27 A HN 0.325 8.504 8.150 0.048 0.000 0.453 28 L N -2.843 118.530 121.223 0.251 0.000 2.168 28 L HA -0.146 4.638 4.340 0.741 0.000 0.203 28 L C 2.093 179.090 176.870 0.211 0.000 1.078 28 L CA 2.706 57.775 54.840 0.381 0.000 0.780 28 L CB 0.239 42.410 42.059 0.187 0.000 0.939 28 L HN -0.921 7.260 8.230 0.151 0.140 0.451 29 L N -1.135 120.145 121.223 0.095 0.000 2.156 29 L HA -0.315 4.022 4.340 -0.005 0.000 0.208 29 L C 1.914 178.837 176.870 0.088 0.000 1.095 29 L CA 2.355 57.221 54.840 0.044 0.000 0.770 29 L CB -1.498 40.569 42.059 0.013 0.000 0.914 29 L HN 0.501 8.600 8.230 0.078 0.178 0.439 30 K N 0.708 121.169 120.400 0.102 0.000 1.988 30 K HA -0.482 3.875 4.320 0.061 0.000 0.221 30 K C 2.264 178.944 176.600 0.132 0.000 1.053 30 K CA 4.130 60.472 56.287 0.092 0.000 0.959 30 K CB -0.620 31.928 32.500 0.081 0.000 0.728 30 K HN 0.554 8.735 8.250 0.102 0.130 0.447 31 D N -2.347 118.171 120.400 0.197 0.000 2.264 31 D HA -0.117 4.609 4.640 0.144 0.000 0.208 31 D C 2.505 179.046 176.300 0.402 0.000 0.966 31 D CA 2.610 56.750 54.000 0.234 0.000 0.864 31 D CB -0.670 40.221 40.800 0.153 0.000 0.933 31 D HN 0.081 8.577 8.370 0.211 0.000 0.499 32 S N 0.230 116.163 115.700 0.389 0.000 2.378 32 S HA -0.335 4.326 4.470 0.318 0.000 0.221 32 S C 2.067 176.796 174.600 0.215 0.000 1.037 32 S CA 3.713 62.040 58.200 0.211 0.000 1.069 32 S CB -0.230 62.921 63.200 -0.081 0.000 1.006 32 S HN -0.465 7.922 8.310 0.333 0.123 0.423 33 I N -1.556 119.087 120.570 0.121 0.000 2.264 33 I HA -0.430 3.778 4.170 0.064 0.000 0.248 33 I C 1.355 177.527 176.117 0.092 0.000 1.111 33 I CA 3.419 64.768 61.300 0.081 0.000 1.382 33 I CB -0.625 37.405 38.000 0.049 0.000 1.060 33 I HN -0.305 7.962 8.210 0.095 0.000 0.418 34 V N -0.799 119.182 119.914 0.113 0.000 2.660 34 V HA -0.461 3.696 4.120 0.062 0.000 0.257 34 V C 1.388 177.544 176.094 0.103 0.000 1.088 34 V CA 3.544 65.900 62.300 0.093 0.000 1.106 34 V CB -1.080 30.801 31.823 0.096 0.000 0.686 34 V HN -0.591 7.665 8.190 0.127 0.010 0.481 35 Q N -3.162 116.738 119.800 0.166 0.000 2.304 35 Q HA -0.051 4.353 4.340 0.106 0.000 0.204 35 Q C 2.531 178.541 176.000 0.016 0.000 0.936 35 Q CA 1.804 57.696 55.803 0.149 0.000 0.878 35 Q CB 1.275 30.254 28.738 0.403 0.000 0.983 35 Q HN -0.360 7.879 8.270 0.224 0.166 0.516 36 L N -0.114 121.117 121.223 0.013 0.000 2.465 36 L HA -0.192 4.044 4.340 -0.173 0.000 0.224 36 L C 2.234 179.081 176.870 -0.039 0.000 1.145 36 L CA 2.586 57.381 54.840 -0.075 0.000 0.834 36 L CB -0.350 41.684 42.059 -0.041 0.000 0.944 36 L HN 0.022 8.314 8.230 0.104 0.000 0.451 37 C N 0.911 120.208 119.300 -0.005 0.000 2.403 37 C HA -0.377 4.080 4.460 -0.004 0.000 0.277 37 C C 1.633 176.613 174.990 -0.017 0.000 1.248 37 C CA 3.320 62.336 59.018 -0.004 0.000 1.762 37 C CB -1.756 25.990 27.740 0.010 0.000 2.014 37 C HN 0.725 8.834 8.230 0.020 0.133 0.486 38 T N 1.064 115.603 114.554 -0.025 0.000 3.051 38 T HA -0.167 4.170 4.350 -0.021 0.000 0.269 38 T C -0.065 174.610 174.700 -0.042 0.000 1.127 38 T CA 1.676 63.758 62.100 -0.030 0.000 1.107 38 T CB 0.140 68.988 68.868 -0.034 0.000 0.898 38 T HN -0.527 7.682 8.240 -0.025 0.017 0.517 39 A N 0.731 123.519 122.820 -0.054 0.000 2.667 39 A HA -0.389 3.921 4.320 -0.065 -0.028 0.298 39 A C -0.907 176.638 177.584 -0.066 0.000 1.483 39 A CA 1.162 53.165 52.037 -0.057 0.000 0.738 39 A CB -1.645 17.332 19.000 -0.037 0.000 1.067 39 A HN 0.177 8.082 8.150 -0.056 0.211 0.451 40 R N -3.846 116.598 120.500 -0.093 0.000 2.648 40 R HA 0.262 4.561 4.340 -0.069 0.000 0.341 40 R C -2.384 173.837 176.300 -0.133 0.000 1.154 40 R CA -2.391 53.656 56.100 -0.089 0.000 1.228 40 R CB -0.253 30.006 30.300 -0.068 0.000 1.311 40 R HN 0.144 8.343 8.270 -0.119 0.000 0.659 41 P HA 0.083 4.293 4.420 -0.351 0.000 0.268 41 P C -0.934 176.294 177.300 -0.120 0.000 1.485 41 P CA -0.431 62.531 63.100 -0.230 0.000 1.102 41 P CB -0.318 31.241 31.700 -0.234 0.000 1.501 42 E N 3.131 123.278 120.200 -0.089 0.000 2.273 42 E HA -0.321 4.011 4.350 -0.031 0.000 0.198 42 E C -0.473 176.122 176.600 -0.009 0.000 1.002 42 E CA 1.720 58.100 56.400 -0.033 0.000 0.828 42 E CB 0.427 30.119 29.700 -0.014 0.000 0.747 42 E HN 0.009 8.303 8.360 -0.109 0.000 0.491 43 R N -4.420 116.080 120.500 -0.000 0.000 3.190 43 R HA 0.274 4.633 4.340 0.032 0.000 0.244 43 R C -2.314 174.046 176.300 0.100 0.000 1.788 43 R CA -1.904 54.225 56.100 0.048 0.000 1.160 43 R CB -0.012 30.331 30.300 0.072 0.000 1.494 43 R HN -0.366 7.840 8.270 -0.036 0.042 0.499 44 P HA -0.049 4.490 4.420 0.200 0.000 0.217 44 P C 0.919 178.321 177.300 0.171 0.000 1.151 44 P CA 1.954 65.131 63.100 0.130 0.000 0.828 44 P CB 0.385 32.110 31.700 0.042 0.000 0.788 45 M N -1.166 118.496 119.600 0.103 0.000 2.082 45 M HA -0.310 4.211 4.480 0.069 0.000 0.258 45 M C 1.528 177.888 176.300 0.099 0.000 1.069 45 M CA 3.772 59.121 55.300 0.082 0.000 1.102 45 M CB -0.447 32.186 32.600 0.055 0.000 1.336 45 M HN -0.046 8.289 8.290 0.075 0.000 0.404 46 A N -3.224 119.669 122.820 0.121 0.000 2.095 46 A HA 0.085 4.454 4.320 0.083 0.000 0.212 46 A C 1.348 179.034 177.584 0.170 0.000 1.162 46 A CA 1.880 53.986 52.037 0.116 0.000 0.753 46 A CB -1.152 17.909 19.000 0.101 0.000 0.840 46 A HN -0.220 8.002 8.150 0.121 0.000 0.468 47 F N 1.473 121.458 119.950 0.059 0.000 2.065 47 F HA -0.437 4.151 4.527 0.101 0.000 0.298 47 F C 0.978 176.865 175.800 0.146 0.000 1.112 47 F CA 2.868 60.925 58.000 0.095 0.000 1.212 47 F CB 0.092 39.136 39.000 0.073 0.000 0.975 47 F HN -0.119 8.157 8.300 0.335 0.225 0.476 48 L N -2.092 119.119 121.223 -0.020 0.000 2.043 48 L HA -0.535 3.620 4.340 -0.309 0.000 0.212 48 L C 1.257 178.120 176.870 -0.011 0.000 1.075 48 L CA 4.149 58.916 54.840 -0.122 0.000 0.752 48 L CB -0.337 41.698 42.059 -0.040 0.000 0.891 48 L HN -0.522 7.819 8.230 0.184 0.000 0.432 49 R N -1.874 118.637 120.500 0.018 0.000 2.082 49 R HA -0.488 3.878 4.340 0.044 0.000 0.234 49 R C 2.128 178.452 176.300 0.040 0.000 1.136 49 R CA 3.632 59.755 56.100 0.039 0.000 0.935 49 R CB -0.302 30.022 30.300 0.040 0.000 0.842 49 R HN -0.275 7.930 8.270 0.034 0.085 0.430 50 E N -2.338 117.869 120.200 0.011 0.000 2.427 50 E HA -0.234 4.118 4.350 0.003 0.000 0.196 50 E C 2.281 178.830 176.600 -0.086 0.000 1.028 50 E CA 1.874 58.267 56.400 -0.013 0.000 0.864 50 E CB -0.015 29.693 29.700 0.013 0.000 0.813 50 E HN -0.586 7.785 8.360 0.019 0.000 0.514 51 Y N 1.700 121.800 120.300 -0.335 0.000 2.049 51 Y HA -0.433 3.781 4.550 -0.560 0.000 0.277 51 Y C 1.139 176.915 175.900 -0.206 0.000 1.143 51 Y CA 3.928 61.746 58.100 -0.470 0.000 1.115 51 Y CB 0.163 38.197 38.460 -0.710 0.000 0.975 51 Y HN 0.281 8.252 8.280 -0.098 0.250 0.487 52 F N -2.684 117.298 119.950 0.053 0.000 2.416 52 F HA -0.187 4.237 4.527 -0.172 0.000 0.296 52 F C 1.689 177.451 175.800 -0.063 0.000 1.099 52 F CA 2.423 60.413 58.000 -0.016 0.000 1.427 52 F CB 0.684 39.774 39.000 0.150 0.000 1.079 52 F HN -0.665 7.945 8.300 0.517 0.000 0.536 53 E N 1.144 121.429 120.200 0.143 0.000 2.070 53 E HA -0.496 3.922 4.350 0.114 0.000 0.197 53 E C 1.740 178.335 176.600 -0.008 0.000 1.004 53 E CA 3.677 60.121 56.400 0.073 0.000 0.805 53 E CB -0.221 29.505 29.700 0.043 0.000 0.744 53 E HN -0.422 8.028 8.360 0.149 0.000 0.451 54 K N -2.894 117.459 120.400 -0.078 0.000 2.137 54 K HA -0.183 4.095 4.320 -0.069 0.000 0.202 54 K C 1.666 178.157 176.600 -0.181 0.000 1.052 54 K CA 2.114 58.336 56.287 -0.108 0.000 0.961 54 K CB 0.199 32.633 32.500 -0.111 0.000 0.741 54 K HN -0.804 7.390 8.250 -0.093 0.000 0.452 55 L N -1.703 119.330 121.223 -0.317 0.000 2.191 55 L HA -0.276 3.849 4.340 -0.358 0.000 0.212 55 L C 1.510 178.158 176.870 -0.369 0.000 1.103 55 L CA 2.296 56.868 54.840 -0.446 0.000 0.769 55 L CB 0.074 41.647 42.059 -0.810 0.000 0.908 55 L HN -0.722 7.300 8.230 -0.348 0.000 0.438 56 E N -0.733 119.317 120.200 -0.250 0.000 2.031 56 E HA -0.366 3.941 4.350 -0.071 0.000 0.193 56 E C 1.530 178.097 176.600 -0.054 0.000 0.994 56 E CA 2.810 59.169 56.400 -0.068 0.000 0.800 56 E CB -0.020 29.745 29.700 0.108 0.000 0.752 56 E HN -0.219 7.899 8.360 -0.201 0.121 0.447 57 K N -0.912 119.458 120.400 -0.050 0.000 3.000 57 K HA -0.084 4.222 4.320 -0.022 0.000 0.265 57 K C -0.331 176.233 176.600 -0.060 0.000 1.260 57 K CA -0.028 56.235 56.287 -0.039 0.000 1.209 57 K CB -2.161 30.322 32.500 -0.028 0.000 1.484 57 K HN -0.041 8.178 8.250 -0.051 0.000 0.283 58 E N 0.341 120.497 120.200 -0.074 0.000 2.452 58 E HA 0.067 4.366 4.350 -0.085 0.000 0.293 58 E C -0.406 176.163 176.600 -0.051 0.000 1.535 58 E CA -0.840 55.513 56.400 -0.080 0.000 1.816 58 E CB -1.560 28.076 29.700 -0.106 0.000 1.494 58 E HN 0.087 8.328 8.360 -0.073 0.075 0.464 59 E N -2.042 118.135 120.200 -0.039 0.000 7.563 59 E HA -0.404 3.933 4.350 -0.022 0.000 0.162 59 E C -1.767 174.820 176.600 -0.022 0.000 1.472 59 E CA 0.910 57.294 56.400 -0.027 0.000 2.554 59 E CB 0.090 29.773 29.700 -0.028 0.000 1.647 59 E HN -0.451 7.797 8.360 -0.039 0.089 0.440 60 A N -0.594 122.216 122.820 -0.016 0.000 2.319 60 A HA 0.244 4.557 4.320 -0.011 0.000 0.310 60 A C -0.051 177.526 177.584 -0.011 0.000 1.152 60 A CA -0.783 51.247 52.037 -0.011 0.000 0.783 60 A CB 1.194 20.190 19.000 -0.007 0.000 1.184 60 A HN 0.190 8.331 8.150 -0.015 0.000 0.474 61 K N 0.000 120.394 120.400 -0.010 0.000 0.000 61 K HA 0.000 4.313 4.320 -0.012 0.000 0.000 61 K CA 0.000 56.281 56.287 -0.009 0.000 0.000 61 K CB 0.000 32.495 32.500 -0.008 0.000 0.000 61 K HN 0.000 8.244 8.250 -0.010 0.000 0.000