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 2r5d_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 2.051 121.651 119.600 0.000 0.000 2.175 2 M HA 0.030 4.507 4.480 -0.005 0.000 0.264 2 M C 1.784 178.084 176.300 -0.000 0.000 1.063 2 M CA 1.867 57.167 55.300 -0.000 0.000 1.119 2 M CB -0.137 32.463 32.600 -0.000 0.000 1.377 2 M HN 0.041 nan 8.290 nan 0.000 0.415 3 K N 0.081 120.481 120.400 -0.000 0.000 2.032 3 K HA -0.238 4.079 4.320 -0.005 0.000 0.209 3 K C 2.121 178.721 176.600 -0.000 0.000 1.048 3 K CA 2.265 58.552 56.287 -0.000 0.000 0.927 3 K CB -0.593 31.907 32.500 -0.000 0.000 0.712 3 K HN 0.599 nan 8.250 nan 0.000 0.441 4 Q N -0.049 119.751 119.800 -0.000 0.000 2.084 4 Q HA -0.115 4.222 4.340 -0.005 0.000 0.202 4 Q C 2.056 178.056 176.000 0.000 0.000 0.978 4 Q CA 2.073 57.876 55.803 0.000 0.000 0.844 4 Q CB -0.150 28.588 28.738 0.000 0.000 0.898 4 Q HN 0.449 nan 8.270 nan 0.000 0.426 5 I N 0.446 121.016 120.570 0.000 0.000 2.163 5 I HA -0.305 3.862 4.170 -0.005 0.000 0.243 5 I C 2.138 178.255 176.117 0.000 0.000 1.085 5 I CA 1.599 62.900 61.300 0.000 0.000 1.347 5 I CB -0.222 37.778 38.000 0.000 0.000 1.044 5 I HN 0.325 nan 8.210 nan 0.000 0.408 6 E N 0.562 120.762 120.200 -0.000 0.000 2.051 6 E HA -0.233 4.115 4.350 -0.005 0.000 0.192 6 E C 1.798 178.398 176.600 -0.000 0.000 0.991 6 E CA 1.428 57.828 56.400 -0.000 0.000 0.799 6 E CB -0.064 29.636 29.700 -0.000 0.000 0.748 6 E HN 0.436 nan 8.360 nan 0.000 0.449 7 D N 0.714 121.113 120.400 -0.000 0.000 2.104 7 D HA -0.149 4.489 4.640 -0.005 0.000 0.194 7 D C 1.740 178.039 176.300 -0.000 0.000 0.994 7 D CA 1.183 55.183 54.000 -0.000 0.000 0.830 7 D CB -0.110 40.690 40.800 -0.000 0.000 0.959 7 D HN 0.091 nan 8.370 nan 0.000 0.452 8 K N 0.132 120.532 120.400 -0.000 0.000 2.148 8 K HA -0.024 4.293 4.320 -0.005 0.000 0.204 8 K C 2.320 178.920 176.600 0.000 0.000 1.050 8 K CA 0.435 56.722 56.287 0.000 0.000 0.942 8 K CB 0.021 32.521 32.500 0.000 0.000 0.724 8 K HN 0.176 nan 8.250 nan 0.000 0.446 9 I N 1.355 121.925 120.570 0.000 0.000 2.179 9 I HA -0.263 3.904 4.170 -0.005 0.000 0.242 9 I C 2.258 178.375 176.117 -0.000 0.000 1.088 9 I CA 1.335 62.635 61.300 0.000 0.000 1.357 9 I CB -0.175 37.825 38.000 -0.000 0.000 1.051 9 I HN 0.220 nan 8.210 nan 0.000 0.409 10 E N 0.568 120.767 120.200 -0.000 0.000 2.085 10 E HA -0.271 4.076 4.350 -0.005 0.000 0.194 10 E C 2.058 178.658 176.600 -0.000 0.000 0.994 10 E CA 1.419 57.819 56.400 -0.000 0.000 0.801 10 E CB -0.094 29.606 29.700 -0.000 0.000 0.743 10 E HN 0.549 nan 8.360 nan 0.000 0.453 11 E N 0.437 120.637 120.200 -0.000 0.000 2.077 11 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 11 E C 2.160 178.760 176.600 -0.000 0.000 0.989 11 E CA 0.743 57.143 56.400 -0.000 0.000 0.800 11 E CB -0.053 29.646 29.700 -0.000 0.000 0.746 11 E HN 0.263 nan 8.360 nan 0.000 0.452 12 I N 1.185 121.756 120.570 0.000 0.000 2.179 12 I HA -0.271 3.896 4.170 -0.005 0.000 0.242 12 I C 2.230 178.347 176.117 0.000 0.000 1.088 12 I CA 1.283 62.583 61.300 0.000 0.000 1.357 12 I CB -0.201 37.800 38.000 0.000 0.000 1.051 12 I HN 0.105 nan 8.210 nan 0.000 0.409 13 E N 0.237 120.437 120.200 -0.000 0.000 2.077 13 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 13 E C 2.342 178.942 176.600 -0.000 0.000 0.989 13 E CA 1.472 57.872 56.400 -0.000 0.000 0.800 13 E CB -0.047 29.652 29.700 -0.000 0.000 0.746 13 E HN 0.327 nan 8.360 nan 0.000 0.452 14 S N 0.656 116.356 115.700 -0.000 0.000 2.356 14 S HA -0.169 4.298 4.470 -0.005 0.000 0.223 14 S C 1.886 176.486 174.600 -0.000 0.000 1.032 14 S CA 1.317 59.517 58.200 -0.000 0.000 1.005 14 S CB -0.100 63.100 63.200 -0.000 0.000 0.867 14 S HN 0.057 nan 8.310 nan 0.000 0.449 15 K N 1.564 121.964 120.400 -0.000 0.000 2.147 15 K HA -0.035 4.283 4.320 -0.005 0.000 0.205 15 K C 2.140 178.740 176.600 0.000 0.000 1.049 15 K CA 1.293 57.580 56.287 0.000 0.000 0.936 15 K CB -0.272 32.228 32.500 0.000 0.000 0.722 15 K HN 0.319 nan 8.250 nan 0.000 0.446 16 Q N 0.141 119.941 119.800 0.000 0.000 2.119 16 Q HA -0.103 4.234 4.340 -0.005 0.000 0.201 16 Q C 1.583 177.583 176.000 -0.000 0.000 0.972 16 Q CA 1.516 57.319 55.803 0.000 0.000 0.847 16 Q CB 0.111 28.849 28.738 0.000 0.000 0.903 16 Q HN 0.246 nan 8.270 nan 0.000 0.433 17 K N 0.272 120.672 120.400 -0.000 0.000 2.057 17 K HA -0.145 4.172 4.320 -0.005 0.000 0.206 17 K C 2.115 178.715 176.600 -0.001 0.000 1.050 17 K CA 0.936 57.223 56.287 -0.001 0.000 0.935 17 K CB -0.102 32.397 32.500 -0.001 0.000 0.715 17 K HN 0.077 nan 8.250 nan 0.000 0.439 18 K N 1.451 121.850 120.400 -0.001 0.000 2.032 18 K HA -0.160 4.157 4.320 -0.005 0.000 0.209 18 K C 2.084 178.684 176.600 -0.000 0.000 1.048 18 K CA 1.407 57.694 56.287 -0.000 0.000 0.927 18 K CB -0.167 32.332 32.500 -0.000 0.000 0.712 18 K HN 0.080 nan 8.250 nan 0.000 0.441 19 I N 1.033 121.603 120.570 0.000 0.000 2.179 19 I HA -0.273 3.894 4.170 -0.005 0.000 0.242 19 I C 2.172 178.290 176.117 0.000 0.000 1.088 19 I CA 1.449 62.749 61.300 0.000 0.000 1.357 19 I CB -0.227 37.773 38.000 0.001 0.000 1.051 19 I HN 0.266 nan 8.210 nan 0.000 0.409 20 E N 0.678 120.878 120.200 0.000 0.000 2.085 20 E HA -0.223 4.124 4.350 -0.005 0.000 0.194 20 E C 1.907 178.507 176.600 -0.000 0.000 0.994 20 E CA 1.244 57.644 56.400 0.000 0.000 0.801 20 E CB -0.125 29.575 29.700 -0.000 0.000 0.743 20 E HN 0.442 nan 8.360 nan 0.000 0.453 21 N N 0.956 119.656 118.700 -0.001 0.000 2.084 21 N HA -0.161 4.576 4.740 -0.005 0.000 0.190 21 N C 1.564 177.074 175.510 -0.001 0.000 1.030 21 N CA 1.073 54.123 53.050 -0.001 0.000 0.849 21 N CB -0.186 38.300 38.487 -0.002 0.000 1.012 21 N HN 0.261 nan 8.380 nan 0.000 0.423 22 E N 0.458 120.658 120.200 -0.000 0.000 2.085 22 E HA -0.111 4.236 4.350 -0.005 0.000 0.194 22 E C 2.035 178.635 176.600 0.001 0.000 0.994 22 E CA 0.702 57.102 56.400 0.000 0.000 0.801 22 E CB -0.128 29.573 29.700 0.001 0.000 0.743 22 E HN 0.348 nan 8.360 nan 0.000 0.453 23 I N 1.112 121.682 120.570 0.001 0.000 2.163 23 I HA -0.304 3.863 4.170 -0.005 0.000 0.243 23 I C 2.606 178.724 176.117 0.001 0.000 1.085 23 I CA 0.974 62.275 61.300 0.002 0.000 1.347 23 I CB -0.404 37.597 38.000 0.002 0.000 1.044 23 I HN 0.099 nan 8.210 nan 0.000 0.408 24 A N 0.836 123.656 122.820 0.000 0.000 1.903 24 A HA -0.288 4.029 4.320 -0.005 0.000 0.219 24 A C 2.358 179.941 177.584 -0.002 0.000 1.191 24 A CA 2.134 54.170 52.037 -0.001 0.000 0.638 24 A CB -0.654 18.345 19.000 -0.003 0.000 0.823 24 A HN 0.318 nan 8.150 nan 0.000 0.451 25 R N -0.773 119.726 120.500 -0.002 0.000 2.073 25 R HA 0.089 4.426 4.340 -0.005 0.000 0.229 25 R C 2.047 178.348 176.300 0.000 0.000 1.120 25 R CA 1.354 57.453 56.100 -0.002 0.000 0.967 25 R CB -0.435 29.863 30.300 -0.002 0.000 0.862 25 R HN 0.606 nan 8.270 nan 0.000 0.436 26 I N 0.870 121.441 120.570 0.002 0.000 2.208 26 I HA -0.346 3.821 4.170 -0.005 0.000 0.245 26 I C 2.004 178.125 176.117 0.007 0.000 1.097 26 I CA 1.531 62.834 61.300 0.005 0.000 1.363 26 I CB -0.176 37.827 38.000 0.005 0.000 1.051 26 I HN 0.140 nan 8.210 nan 0.000 0.413 27 K N 0.636 121.039 120.400 0.005 0.000 2.097 27 K HA -0.174 4.143 4.320 -0.005 0.000 0.206 27 K C 2.125 178.729 176.600 0.007 0.000 1.049 27 K CA 1.285 57.576 56.287 0.007 0.000 0.933 27 K CB -0.067 32.436 32.500 0.005 0.000 0.717 27 K HN 0.264 nan 8.250 nan 0.000 0.442 28 K N 0.570 120.971 120.400 0.001 0.000 2.026 28 K HA -0.147 4.170 4.320 -0.005 0.000 0.208 28 K C 2.079 178.679 176.600 0.000 0.000 1.048 28 K CA 1.004 57.288 56.287 -0.004 0.000 0.929 28 K CB -0.183 32.310 32.500 -0.012 0.000 0.713 28 K HN 0.016 nan 8.250 nan 0.000 0.439 29 L N 1.291 122.517 121.223 0.004 0.000 2.056 29 L HA -0.112 4.225 4.340 -0.005 0.000 0.207 29 L C 2.018 178.903 176.870 0.025 0.000 1.078 29 L CA 1.309 56.156 54.840 0.011 0.000 0.749 29 L CB -0.528 41.537 42.059 0.011 0.000 0.901 29 L HN 0.074 nan 8.230 nan 0.000 0.433 30 L N -0.538 120.699 121.223 0.024 0.000 2.042 30 L HA -0.210 4.127 4.340 -0.005 0.000 0.210 30 L C 2.501 179.398 176.870 0.045 0.000 1.076 30 L CA 1.726 56.585 54.840 0.032 0.000 0.749 30 L CB -0.900 41.173 42.059 0.024 0.000 0.893 30 L HN 0.370 nan 8.230 nan 0.000 0.432 31 Q N -0.573 119.251 119.800 0.040 0.000 2.124 31 Q HA -0.166 4.171 4.340 -0.005 0.000 0.202 31 Q C 2.380 178.435 176.000 0.091 0.000 0.977 31 Q CA 1.696 57.532 55.803 0.056 0.000 0.850 31 Q CB -0.486 28.272 28.738 0.033 0.000 0.901 31 Q HN 0.530 nan 8.270 nan 0.000 0.429 32 L N 0.514 121.776 121.223 0.064 0.000 2.012 32 L HA -0.222 4.115 4.340 -0.005 0.000 0.210 32 L C 2.629 179.608 176.870 0.183 0.000 1.073 32 L CA 1.912 56.809 54.840 0.094 0.000 0.748 32 L CB -0.998 41.082 42.059 0.035 0.000 0.891 32 L HN 0.354 nan 8.230 nan 0.000 0.431 33 T N -3.376 111.250 114.554 0.120 0.000 2.821 33 T HA -0.127 4.220 4.350 -0.005 0.000 0.267 33 T C 1.817 176.583 174.700 0.110 0.000 1.046 33 T CA 1.190 63.355 62.100 0.108 0.000 1.139 33 T CB -0.773 68.134 68.868 0.064 0.000 0.871 33 T HN 0.080 nan 8.240 nan 0.000 0.454 34 V N 0.115 120.095 119.914 0.109 0.000 2.287 34 V HA -0.141 3.976 4.120 -0.005 0.000 0.248 34 V C 2.229 178.397 176.094 0.122 0.000 1.053 34 V CA 2.005 64.361 62.300 0.093 0.000 1.027 34 V CB -1.007 30.867 31.823 0.086 0.000 0.646 34 V HN 0.728 nan 8.190 nan 0.000 0.447 35 W N 1.203 122.503 121.300 -0.000 0.000 2.338 35 W HA -0.109 4.551 4.660 -0.000 0.000 0.304 35 W C 2.334 178.853 176.519 -0.000 0.000 1.212 35 W CA 1.966 59.311 57.345 -0.000 0.000 1.264 35 W CB -0.666 28.794 29.460 -0.000 0.000 1.142 35 W HN 0.244 nan 8.180 nan 0.000 0.512 36 G N 0.578 109.517 108.800 0.231 0.000 2.418 36 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.217 36 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.217 36 G C 1.481 176.313 174.900 -0.114 0.000 1.158 36 G CA 1.380 46.505 45.100 0.041 0.000 0.771 36 G HN 0.356 nan 8.290 nan 0.000 0.545 37 I N 0.322 120.860 120.570 -0.054 0.000 2.226 37 I HA -0.141 4.027 4.170 -0.005 0.000 0.245 37 I C 2.688 178.729 176.117 -0.128 0.000 1.100 37 I CA 1.404 62.663 61.300 -0.068 0.000 1.374 37 I CB -0.165 37.819 38.000 -0.026 0.000 1.057 37 I HN 0.144 nan 8.210 nan 0.000 0.413 38 K N 0.486 120.782 120.400 -0.173 0.000 2.032 38 K HA -0.242 4.076 4.320 -0.005 0.000 0.209 38 K C 2.300 178.723 176.600 -0.295 0.000 1.048 38 K CA 1.423 57.582 56.287 -0.214 0.000 0.927 38 K CB 0.026 32.385 32.500 -0.234 0.000 0.712 38 K HN 0.207 nan 8.250 nan 0.000 0.441 39 Q N 0.584 120.096 119.800 -0.480 0.000 2.030 39 Q HA -0.173 4.164 4.340 -0.005 0.000 0.204 39 Q C 2.286 178.133 176.000 -0.256 0.000 0.986 39 Q CA 1.533 57.049 55.803 -0.478 0.000 0.843 39 Q CB -0.328 27.962 28.738 -0.746 0.000 0.904 39 Q HN 0.408 nan 8.270 nan 0.000 0.420 40 L N 0.530 121.635 121.223 -0.198 0.000 2.083 40 L HA -0.212 4.126 4.340 -0.005 0.000 0.209 40 L C 2.732 179.546 176.870 -0.092 0.000 1.083 40 L CA 1.191 55.963 54.840 -0.114 0.000 0.752 40 L CB -0.511 41.501 42.059 -0.078 0.000 0.899 40 L HN 0.350 nan 8.230 nan 0.000 0.433 41 Q N 0.169 119.911 119.800 -0.098 0.000 2.061 41 Q HA -0.256 4.081 4.340 -0.005 0.000 0.204 41 Q C 2.290 178.246 176.000 -0.073 0.000 0.984 41 Q CA 2.080 57.839 55.803 -0.075 0.000 0.846 41 Q CB -0.059 28.636 28.738 -0.071 0.000 0.902 41 Q HN 0.530 nan 8.270 nan 0.000 0.421 42 A N 0.512 123.275 122.820 -0.095 0.000 1.877 42 A HA -0.170 4.147 4.320 -0.005 0.000 0.216 42 A C 2.045 179.588 177.584 -0.070 0.000 1.186 42 A CA 1.559 53.547 52.037 -0.083 0.000 0.620 42 A CB -0.337 18.601 19.000 -0.103 0.000 0.822 42 A HN 0.235 nan 8.150 nan 0.000 0.443 43 R N -0.468 119.983 120.500 -0.081 0.000 2.127 43 R HA 0.251 4.588 4.340 -0.005 0.000 0.217 43 R C 1.820 178.093 176.300 -0.045 0.000 1.074 43 R CA 0.973 57.037 56.100 -0.061 0.000 0.991 43 R CB -0.497 29.762 30.300 -0.069 0.000 0.895 43 R HN 0.641 nan 8.270 nan 0.000 0.450 44 I N -0.438 120.105 120.570 -0.046 0.000 2.364 44 I HA -0.027 4.140 4.170 -0.005 0.000 0.241 44 I C 0.785 176.884 176.117 -0.030 0.000 1.082 44 I CA 0.444 61.723 61.300 -0.034 0.000 1.401 44 I CB -0.017 37.964 38.000 -0.032 0.000 1.126 44 I HN -0.054 nan 8.210 nan 0.000 0.429 45 L N 0.000 121.203 121.223 -0.034 0.000 2.949 45 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 45 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 45 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502