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_A 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 1.064 122.292 121.223 0.009 0.000 2.341 13 L HA -0.050 4.297 4.340 0.011 0.000 0.214 13 L C 0.961 177.841 176.870 0.016 0.000 1.115 13 L CA 1.380 56.226 54.840 0.011 0.000 0.820 13 L CB -0.019 42.045 42.059 0.009 0.000 0.944 13 L HN -0.103 8.131 8.230 0.007 0.000 0.452 14 R N -0.805 119.705 120.500 0.016 0.000 2.066 14 R HA -0.178 4.173 4.340 0.020 0.000 0.232 14 R C 2.374 178.690 176.300 0.026 0.000 1.131 14 R CA 2.851 58.963 56.100 0.019 0.000 0.955 14 R CB -0.879 29.430 30.300 0.015 0.000 0.851 14 R HN 0.357 8.602 8.270 0.013 0.033 0.432 15 E N -0.358 119.857 120.200 0.024 0.000 2.160 15 E HA -0.184 4.186 4.350 0.033 0.000 0.195 15 E C 2.168 178.792 176.600 0.041 0.000 0.991 15 E CA 2.388 58.806 56.400 0.030 0.000 0.810 15 E CB -0.979 28.734 29.700 0.022 0.000 0.742 15 E HN 0.443 8.814 8.360 0.019 0.000 0.466 16 C N -0.279 119.042 119.300 0.034 0.000 2.435 16 C HA -0.092 4.389 4.460 0.036 0.000 0.279 16 C C 1.607 176.639 174.990 0.071 0.000 1.321 16 C CA 2.507 61.549 59.018 0.040 0.000 1.752 16 C CB -1.434 26.319 27.740 0.022 0.000 1.959 16 C HN -0.093 8.135 8.230 0.026 0.018 0.500 17 E N -0.194 120.043 120.200 0.061 0.000 2.511 17 E HA -0.114 4.287 4.350 0.085 0.000 0.196 17 E C 0.325 176.974 176.600 0.083 0.000 1.066 17 E CA 0.845 57.287 56.400 0.070 0.000 0.871 17 E CB -0.536 29.189 29.700 0.042 0.000 0.863 17 E HN -0.487 7.774 8.360 0.045 0.125 0.520 18 L N -2.311 118.968 121.223 0.092 0.000 2.362 18 L HA -0.201 4.179 4.340 0.066 0.000 0.219 18 L C 0.957 177.906 176.870 0.132 0.000 1.134 18 L CA 1.755 56.650 54.840 0.092 0.000 0.807 18 L CB 0.167 42.276 42.059 0.084 0.000 0.927 18 L HN -0.675 7.403 8.230 0.086 0.204 0.447 19 Y N -1.479 118.839 120.300 0.031 0.000 2.301 19 Y HA -0.119 4.459 4.550 0.047 0.000 0.295 19 Y C 0.753 176.681 175.900 0.047 0.000 1.119 19 Y CA 2.465 60.588 58.100 0.038 0.000 1.162 19 Y CB 1.578 40.050 38.460 0.021 0.000 1.046 19 Y HN -0.824 7.564 8.280 0.259 0.047 0.538 20 V N -3.917 116.056 119.914 0.099 0.000 2.743 20 V HA -0.054 4.002 4.120 -0.105 0.000 0.356 20 V C -0.527 175.542 176.094 -0.041 0.000 1.594 20 V CA -0.914 61.385 62.300 -0.001 0.000 1.652 20 V CB -1.934 29.948 31.823 0.098 0.000 1.389 20 V HN -0.212 8.112 8.190 0.224 0.000 0.514 21 Q N 1.322 121.077 119.800 -0.076 0.000 3.052 21 Q HA 0.008 4.316 4.340 -0.052 0.000 0.218 21 Q C 0.970 176.874 176.000 -0.160 0.000 1.162 21 Q CA 0.085 55.841 55.803 -0.078 0.000 0.379 21 Q CB 1.432 30.153 28.738 -0.029 0.000 5.651 21 Q HN -0.326 7.785 8.270 -0.115 0.090 0.323 22 K N -1.408 118.805 120.400 -0.313 0.000 2.596 22 K HA 0.005 4.188 4.320 -0.227 0.000 0.211 22 K C -0.117 176.142 176.600 -0.568 0.000 1.046 22 K CA 0.844 56.890 56.287 -0.402 0.000 1.202 22 K CB -0.831 31.412 32.500 -0.429 0.000 0.925 22 K HN 0.363 8.412 8.250 -0.335 0.000 0.486 23 H N -4.914 114.093 119.070 -0.105 0.000 3.241 23 H HA 0.172 4.682 4.556 -0.077 0.000 0.260 23 H C -0.339 174.891 175.328 -0.163 0.000 1.084 23 H CA 0.232 56.206 56.048 -0.123 0.000 1.203 23 H CB 1.269 30.937 29.762 -0.157 0.000 1.524 23 H HN -0.119 7.927 8.280 -0.209 0.109 0.521 24 N N -0.329 118.308 118.700 -0.105 0.000 2.804 24 N HA 0.010 4.690 4.740 -0.100 0.000 0.233 24 N C 0.524 176.009 175.510 -0.042 0.000 1.020 24 N CA 1.190 54.167 53.050 -0.123 0.000 1.164 24 N CB 1.438 39.766 38.487 -0.266 0.000 1.571 24 N HN -0.667 7.638 8.380 -0.125 0.000 0.551 25 I N 0.732 121.278 120.570 -0.041 0.000 3.428 25 I HA -0.083 4.082 4.170 -0.009 0.000 0.286 25 I C 1.044 177.162 176.117 0.002 0.000 1.287 25 I CA 0.272 61.564 61.300 -0.014 0.000 1.396 25 I CB -0.009 37.981 38.000 -0.018 0.000 1.062 25 I HN 0.080 8.253 8.210 -0.061 0.000 0.471 26 Q N 1.223 121.012 119.800 -0.019 0.000 2.030 26 Q HA -0.416 3.914 4.340 -0.017 0.000 0.204 26 Q C 1.888 177.917 176.000 0.049 0.000 0.986 26 Q CA 3.966 59.762 55.803 -0.013 0.000 0.843 26 Q CB -0.727 27.970 28.738 -0.069 0.000 0.904 26 Q HN 0.103 8.282 8.270 -0.046 0.063 0.420 27 A N -2.474 120.390 122.820 0.073 0.000 2.032 27 A HA -0.227 4.157 4.320 0.108 0.000 0.221 27 A C 2.377 180.108 177.584 0.246 0.000 1.165 27 A CA 2.834 54.954 52.037 0.138 0.000 0.645 27 A CB -0.954 18.137 19.000 0.152 0.000 0.807 27 A HN 0.319 8.498 8.150 0.049 0.000 0.453 28 L N -2.838 118.536 121.223 0.252 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 2.709 57.779 54.840 0.383 0.000 0.780 28 L CB 0.234 42.408 42.059 0.190 0.000 0.939 28 L HN -0.926 7.257 8.230 0.153 0.139 0.451 29 L N -1.136 120.144 121.223 0.096 0.000 2.156 29 L HA -0.317 4.021 4.340 -0.004 0.000 0.208 29 L C 1.917 178.840 176.870 0.088 0.000 1.095 29 L CA 2.364 57.230 54.840 0.045 0.000 0.770 29 L CB -1.498 40.569 42.059 0.014 0.000 0.914 29 L HN 0.510 8.609 8.230 0.079 0.178 0.439 30 K N 0.695 121.156 120.400 0.102 0.000 1.988 30 K HA -0.483 3.873 4.320 0.061 0.000 0.221 30 K C 2.265 178.944 176.600 0.132 0.000 1.053 30 K CA 4.126 60.468 56.287 0.092 0.000 0.959 30 K CB -0.621 31.927 32.500 0.081 0.000 0.728 30 K HN 0.555 8.736 8.250 0.101 0.130 0.447 31 D N -2.352 118.166 120.400 0.196 0.000 2.269 31 D HA -0.116 4.609 4.640 0.143 0.000 0.208 31 D C 2.506 179.046 176.300 0.400 0.000 0.963 31 D CA 2.605 56.744 54.000 0.232 0.000 0.864 31 D CB -0.671 40.220 40.800 0.151 0.000 0.936 31 D HN 0.081 8.577 8.370 0.209 0.000 0.505 32 S N 0.233 116.166 115.700 0.388 0.000 2.378 32 S HA -0.335 4.327 4.470 0.320 0.000 0.221 32 S C 2.064 176.793 174.600 0.216 0.000 1.037 32 S CA 3.714 62.041 58.200 0.212 0.000 1.069 32 S CB -0.231 62.921 63.200 -0.080 0.000 1.006 32 S HN -0.466 7.921 8.310 0.332 0.122 0.423 33 I N -1.554 119.088 120.570 0.121 0.000 2.264 33 I HA -0.429 3.780 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 3.417 64.766 61.300 0.081 0.000 1.382 33 I CB -0.628 37.401 38.000 0.050 0.000 1.060 33 I HN -0.304 7.963 8.210 0.095 0.000 0.418 34 V N -0.792 119.189 119.914 0.113 0.000 2.660 34 V HA -0.462 3.695 4.120 0.062 0.000 0.257 34 V C 1.389 177.545 176.094 0.103 0.000 1.088 34 V CA 3.544 65.900 62.300 0.093 0.000 1.106 34 V CB -1.081 30.800 31.823 0.096 0.000 0.686 34 V HN -0.590 7.666 8.190 0.127 0.009 0.481 35 Q N -3.159 116.740 119.800 0.166 0.000 2.304 35 Q HA -0.051 4.352 4.340 0.106 0.000 0.204 35 Q C 2.535 178.545 176.000 0.016 0.000 0.936 35 Q CA 1.805 57.698 55.803 0.149 0.000 0.878 35 Q CB 1.276 30.256 28.738 0.403 0.000 0.983 35 Q HN -0.366 7.872 8.270 0.224 0.166 0.516 36 L N -0.116 121.115 121.223 0.013 0.000 2.465 36 L HA -0.196 4.041 4.340 -0.173 0.000 0.224 36 L C 2.228 179.074 176.870 -0.039 0.000 1.145 36 L CA 2.593 57.387 54.840 -0.076 0.000 0.834 36 L CB -0.361 41.673 42.059 -0.041 0.000 0.944 36 L HN 0.029 8.321 8.230 0.105 0.000 0.451 37 C N 0.953 120.250 119.300 -0.005 0.000 2.403 37 C HA -0.380 4.077 4.460 -0.004 0.000 0.277 37 C C 1.637 176.617 174.990 -0.017 0.000 1.248 37 C CA 3.330 62.346 59.018 -0.004 0.000 1.762 37 C CB -1.749 25.998 27.740 0.010 0.000 2.014 37 C HN 0.729 8.837 8.230 0.020 0.134 0.486 38 T N 1.091 115.630 114.554 -0.025 0.000 3.051 38 T HA -0.169 4.168 4.350 -0.021 0.000 0.269 38 T C -0.055 174.620 174.700 -0.042 0.000 1.127 38 T CA 1.665 63.747 62.100 -0.030 0.000 1.107 38 T CB 0.128 68.975 68.868 -0.034 0.000 0.898 38 T HN -0.523 7.686 8.240 -0.025 0.016 0.517 39 A N 0.726 123.514 122.820 -0.054 0.000 2.667 39 A HA -0.390 3.920 4.320 -0.065 -0.028 0.298 39 A C -0.897 176.647 177.584 -0.066 0.000 1.483 39 A CA 1.169 53.172 52.037 -0.057 0.000 0.738 39 A CB -1.641 17.337 19.000 -0.037 0.000 1.067 39 A HN 0.194 8.097 8.150 -0.056 0.214 0.451 40 R N -3.877 116.567 120.500 -0.093 0.000 2.648 40 R HA 0.266 4.564 4.340 -0.069 0.000 0.341 40 R C -2.375 173.845 176.300 -0.133 0.000 1.154 40 R CA -2.425 53.621 56.100 -0.089 0.000 1.228 40 R CB -0.252 30.007 30.300 -0.068 0.000 1.311 40 R HN 0.142 8.341 8.270 -0.119 0.000 0.659 41 P HA 0.083 4.293 4.420 -0.350 0.000 0.268 41 P C -0.934 176.294 177.300 -0.120 0.000 1.485 41 P CA -0.435 62.528 63.100 -0.229 0.000 1.102 41 P CB -0.318 31.242 31.700 -0.233 0.000 1.501 42 E N 3.134 123.281 120.200 -0.089 0.000 2.273 42 E HA -0.322 4.010 4.350 -0.031 0.000 0.198 42 E C -0.474 176.121 176.600 -0.009 0.000 1.002 42 E CA 1.723 58.103 56.400 -0.033 0.000 0.828 42 E CB 0.426 30.118 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 -4.439 116.061 120.500 -0.000 0.000 3.190 43 R HA 0.273 4.632 4.340 0.032 0.000 0.244 43 R C -2.316 174.044 176.300 0.100 0.000 1.788 43 R CA -1.898 54.231 56.100 0.047 0.000 1.160 43 R CB -0.015 30.328 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 -0.048 4.491 4.420 0.200 0.000 0.217 44 P C 0.918 178.320 177.300 0.171 0.000 1.151 44 P CA 1.950 65.128 63.100 0.129 0.000 0.828 44 P CB 0.384 32.110 31.700 0.042 0.000 0.788 45 M N -1.167 118.495 119.600 0.103 0.000 2.082 45 M HA -0.309 4.212 4.480 0.069 0.000 0.258 45 M C 1.518 177.877 176.300 0.099 0.000 1.069 45 M CA 3.761 59.111 55.300 0.082 0.000 1.102 45 M CB -0.448 32.185 32.600 0.055 0.000 1.336 45 M HN -0.045 8.290 8.290 0.075 0.000 0.404 46 A N -3.215 119.677 122.820 0.121 0.000 2.095 46 A HA 0.087 4.457 4.320 0.083 0.000 0.212 46 A C 1.347 179.033 177.584 0.170 0.000 1.162 46 A CA 1.875 53.982 52.037 0.116 0.000 0.753 46 A CB -1.142 17.918 19.000 0.101 0.000 0.840 46 A HN -0.224 7.998 8.150 0.121 0.000 0.468 47 F N 1.473 121.459 119.950 0.059 0.000 2.065 47 F HA -0.439 4.149 4.527 0.101 0.000 0.298 47 F C 0.979 176.867 175.800 0.146 0.000 1.112 47 F CA 2.875 60.932 58.000 0.095 0.000 1.212 47 F CB 0.089 39.133 39.000 0.073 0.000 0.975 47 F HN -0.113 8.163 8.300 0.335 0.225 0.476 48 L N -2.099 119.113 121.223 -0.019 0.000 2.043 48 L HA -0.534 3.621 4.340 -0.308 0.000 0.212 48 L C 1.256 178.119 176.870 -0.011 0.000 1.075 48 L CA 4.147 58.914 54.840 -0.121 0.000 0.752 48 L CB -0.338 41.697 42.059 -0.040 0.000 0.891 48 L HN -0.526 7.815 8.230 0.184 0.000 0.432 49 R N -1.876 118.635 120.500 0.019 0.000 2.082 49 R HA -0.489 3.878 4.340 0.044 0.000 0.234 49 R C 2.129 178.453 176.300 0.040 0.000 1.136 49 R CA 3.630 59.753 56.100 0.039 0.000 0.935 49 R CB -0.303 30.021 30.300 0.040 0.000 0.842 49 R HN -0.270 7.935 8.270 0.034 0.085 0.430 50 E N -2.346 117.861 120.200 0.011 0.000 2.427 50 E HA -0.233 4.119 4.350 0.004 0.000 0.196 50 E C 2.281 178.830 176.600 -0.085 0.000 1.028 50 E CA 1.869 58.262 56.400 -0.012 0.000 0.864 50 E CB -0.012 29.696 29.700 0.014 0.000 0.813 50 E HN -0.583 7.788 8.360 0.019 0.000 0.514 51 Y N 1.695 121.795 120.300 -0.334 0.000 2.049 51 Y HA -0.432 3.782 4.550 -0.560 0.000 0.277 51 Y C 1.139 176.916 175.900 -0.206 0.000 1.143 51 Y CA 3.926 61.745 58.100 -0.469 0.000 1.115 51 Y CB 0.166 38.200 38.460 -0.709 0.000 0.975 51 Y HN 0.279 8.251 8.280 -0.097 0.250 0.487 52 F N -2.681 117.301 119.950 0.053 0.000 2.473 52 F HA -0.184 4.240 4.527 -0.173 0.000 0.294 52 F C 1.679 177.441 175.800 -0.063 0.000 1.103 52 F CA 2.405 60.395 58.000 -0.017 0.000 1.442 52 F CB 0.693 39.782 39.000 0.149 0.000 1.097 52 F HN -0.666 7.943 8.300 0.516 0.000 0.547 53 E N 1.148 121.435 120.200 0.144 0.000 2.070 53 E HA -0.498 3.921 4.350 0.114 0.000 0.197 53 E C 1.737 178.333 176.600 -0.006 0.000 1.004 53 E CA 3.685 60.130 56.400 0.074 0.000 0.805 53 E CB -0.224 29.502 29.700 0.043 0.000 0.744 53 E HN -0.421 8.030 8.360 0.151 0.000 0.451 54 K N -2.925 117.429 120.400 -0.077 0.000 2.137 54 K HA -0.181 4.098 4.320 -0.068 0.000 0.202 54 K C 1.656 178.149 176.600 -0.179 0.000 1.052 54 K CA 2.097 58.320 56.287 -0.107 0.000 0.961 54 K CB 0.202 32.636 32.500 -0.110 0.000 0.741 54 K HN -0.805 7.390 8.250 -0.092 0.000 0.452 55 L N -1.671 119.363 121.223 -0.315 0.000 2.191 55 L HA -0.277 3.848 4.340 -0.357 0.000 0.212 55 L C 1.518 178.169 176.870 -0.365 0.000 1.103 55 L CA 2.299 56.873 54.840 -0.444 0.000 0.769 55 L CB 0.077 41.651 42.059 -0.809 0.000 0.908 55 L HN -0.723 7.299 8.230 -0.346 0.000 0.438 56 E N -0.715 119.338 120.200 -0.245 0.000 2.031 56 E HA -0.368 3.944 4.350 -0.064 0.000 0.193 56 E C 1.542 178.111 176.600 -0.051 0.000 0.994 56 E CA 2.818 59.180 56.400 -0.063 0.000 0.800 56 E CB -0.022 29.745 29.700 0.112 0.000 0.752 56 E HN -0.196 7.925 8.360 -0.195 0.121 0.447 57 K N -0.916 119.455 120.400 -0.048 0.000 3.000 57 K HA -0.085 4.222 4.320 -0.021 0.000 0.265 57 K C -0.328 176.236 176.600 -0.059 0.000 1.260 57 K CA -0.032 56.233 56.287 -0.038 0.000 1.209 57 K CB -2.163 30.321 32.500 -0.027 0.000 1.484 57 K HN -0.041 8.180 8.250 -0.049 0.000 0.283 58 E N 0.310 120.466 120.200 -0.073 0.000 2.452 58 E HA 0.065 4.364 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 -0.833 55.519 56.400 -0.079 0.000 1.816 58 E CB -1.564 28.072 29.700 -0.106 0.000 1.494 58 E HN 0.087 8.329 8.360 -0.072 0.076 0.464 59 E N -2.046 118.131 120.200 -0.038 0.000 7.563 59 E HA -0.404 3.933 4.350 -0.021 0.000 0.162 59 E C -1.768 174.819 176.600 -0.021 0.000 1.472 59 E CA 0.909 57.293 56.400 -0.026 0.000 2.554 59 E CB 0.089 29.773 29.700 -0.028 0.000 1.647 59 E HN -0.448 7.800 8.360 -0.038 0.089 0.440 60 A N -0.591 122.220 122.820 -0.016 0.000 2.319 60 A HA 0.244 4.557 4.320 -0.011 0.000 0.310 60 A C -0.049 177.529 177.584 -0.011 0.000 1.152 60 A CA -0.783 51.247 52.037 -0.011 0.000 0.783 60 A CB 1.190 20.186 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