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_A 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 1.176 120.777 119.600 0.000 0.000 2.132 2 M HA -0.137 4.346 4.480 0.006 0.000 0.263 2 M C 2.075 178.375 176.300 0.000 0.000 1.065 2 M CA 1.724 57.024 55.300 0.000 0.000 1.122 2 M CB -0.140 32.460 32.600 0.000 0.000 1.365 2 M HN -0.095 nan 8.290 nan 0.000 0.411 3 K N 0.402 120.802 120.400 0.000 0.000 2.032 3 K HA -0.174 4.149 4.320 0.006 0.000 0.209 3 K C 1.936 178.536 176.600 0.000 0.000 1.048 3 K CA 1.615 57.902 56.287 0.000 0.000 0.927 3 K CB -0.370 32.130 32.500 0.000 0.000 0.712 3 K HN 0.236 nan 8.250 nan 0.000 0.441 4 Q N 0.116 119.916 119.800 0.000 0.000 2.096 4 Q HA -0.150 4.193 4.340 0.006 0.000 0.204 4 Q C 2.226 178.226 176.000 0.000 0.000 0.982 4 Q CA 1.917 57.721 55.803 0.000 0.000 0.850 4 Q CB -0.206 28.532 28.738 0.000 0.000 0.901 4 Q HN 0.435 nan 8.270 nan 0.000 0.422 5 I N 0.606 121.176 120.570 0.000 0.000 2.163 5 I HA -0.291 3.882 4.170 0.006 0.000 0.243 5 I C 2.146 178.263 176.117 0.000 0.000 1.085 5 I CA 1.336 62.636 61.300 0.000 0.000 1.347 5 I CB -0.206 37.794 38.000 0.000 0.000 1.044 5 I HN 0.225 nan 8.210 nan 0.000 0.408 6 E N 0.502 120.702 120.200 0.000 0.000 2.110 6 E HA -0.235 4.119 4.350 0.006 0.000 0.193 6 E C 1.704 178.304 176.600 0.000 0.000 0.988 6 E CA 1.338 57.738 56.400 0.000 0.000 0.804 6 E CB -0.058 29.642 29.700 0.000 0.000 0.745 6 E HN 0.453 nan 8.360 nan 0.000 0.458 7 D N 0.575 120.975 120.400 0.000 0.000 2.117 7 D HA -0.109 4.535 4.640 0.006 0.000 0.198 7 D C 1.692 177.992 176.300 0.000 0.000 0.982 7 D CA 1.050 55.050 54.000 0.000 0.000 0.828 7 D CB -0.046 40.755 40.800 0.000 0.000 0.967 7 D HN 0.071 nan 8.370 nan 0.000 0.464 8 K N 0.233 120.633 120.400 0.000 0.000 2.097 8 K HA -0.036 4.288 4.320 0.006 0.000 0.206 8 K C 2.281 178.881 176.600 0.000 0.000 1.049 8 K CA 0.545 56.832 56.287 0.000 0.000 0.933 8 K CB -0.012 32.488 32.500 0.000 0.000 0.717 8 K HN 0.160 nan 8.250 nan 0.000 0.442 9 I N 1.254 121.824 120.570 0.000 0.000 2.163 9 I HA -0.293 3.881 4.170 0.006 0.000 0.243 9 I C 2.280 178.397 176.117 0.000 0.000 1.085 9 I CA 1.411 62.711 61.300 0.000 0.000 1.347 9 I CB -0.231 37.769 38.000 0.000 0.000 1.044 9 I HN 0.250 nan 8.210 nan 0.000 0.408 10 E N 0.424 120.624 120.200 0.000 0.000 2.058 10 E HA -0.315 4.038 4.350 0.006 0.000 0.194 10 E C 2.082 178.682 176.600 0.000 0.000 0.997 10 E CA 1.664 58.064 56.400 -0.000 0.000 0.801 10 E CB -0.082 29.618 29.700 -0.000 0.000 0.746 10 E HN 0.448 nan 8.360 nan 0.000 0.450 11 E N 0.579 120.779 120.200 0.000 0.000 2.051 11 E HA -0.211 4.142 4.350 0.006 0.000 0.192 11 E C 2.083 178.683 176.600 0.000 0.000 0.991 11 E CA 1.124 57.524 56.400 0.000 0.000 0.799 11 E CB -0.068 29.632 29.700 0.000 0.000 0.748 11 E HN 0.223 nan 8.360 nan 0.000 0.449 12 I N 0.923 121.493 120.570 0.000 0.000 2.163 12 I HA -0.277 3.897 4.170 0.006 0.000 0.243 12 I C 2.336 178.453 176.117 0.000 0.000 1.085 12 I CA 1.466 62.766 61.300 0.000 0.000 1.347 12 I CB -0.307 37.694 38.000 0.000 0.000 1.044 12 I HN 0.176 nan 8.210 nan 0.000 0.408 13 E N 0.197 120.397 120.200 0.000 0.000 2.085 13 E HA -0.247 4.106 4.350 0.006 0.000 0.194 13 E C 2.281 178.881 176.600 0.000 0.000 0.994 13 E CA 1.675 58.075 56.400 0.000 0.000 0.801 13 E CB -0.181 29.519 29.700 0.000 0.000 0.743 13 E HN 0.348 nan 8.360 nan 0.000 0.453 14 S N 0.463 116.163 115.700 -0.000 0.000 2.370 14 S HA -0.210 4.264 4.470 0.006 0.000 0.226 14 S C 1.909 176.509 174.600 -0.000 0.000 1.033 14 S CA 1.533 59.733 58.200 -0.000 0.000 1.011 14 S CB -0.001 63.199 63.200 -0.000 0.000 0.852 14 S HN -0.020 nan 8.310 nan 0.000 0.457 15 K N 0.949 121.349 120.400 0.000 0.000 2.097 15 K HA 0.087 4.411 4.320 0.006 0.000 0.205 15 K C 2.505 179.106 176.600 0.000 0.000 1.050 15 K CA 1.281 57.568 56.287 0.000 0.000 0.938 15 K CB -0.250 32.250 32.500 0.000 0.000 0.718 15 K HN 0.478 nan 8.250 nan 0.000 0.442 16 Q N 0.030 119.830 119.800 0.000 0.000 2.084 16 Q HA -0.164 4.179 4.340 0.006 0.000 0.202 16 Q C 1.862 177.863 176.000 0.000 0.000 0.978 16 Q CA 1.550 57.353 55.803 0.000 0.000 0.844 16 Q CB -0.054 28.684 28.738 0.000 0.000 0.898 16 Q HN 0.236 nan 8.270 nan 0.000 0.426 17 K N 0.869 121.269 120.400 0.000 0.000 2.057 17 K HA -0.179 4.145 4.320 0.006 0.000 0.207 17 K C 2.085 178.685 176.600 -0.000 0.000 1.049 17 K CA 1.185 57.472 56.287 -0.000 0.000 0.931 17 K CB -0.111 32.388 32.500 -0.000 0.000 0.714 17 K HN 0.043 nan 8.250 nan 0.000 0.440 18 K N 1.330 121.730 120.400 -0.000 0.000 2.063 18 K HA -0.158 4.165 4.320 0.006 0.000 0.208 18 K C 2.012 178.612 176.600 0.000 0.000 1.048 18 K CA 1.386 57.673 56.287 -0.000 0.000 0.928 18 K CB -0.090 32.410 32.500 0.000 0.000 0.713 18 K HN 0.064 nan 8.250 nan 0.000 0.442 19 I N 1.256 121.826 120.570 0.001 0.000 2.226 19 I HA -0.235 3.938 4.170 0.006 0.000 0.245 19 I C 2.374 178.491 176.117 0.001 0.000 1.100 19 I CA 1.086 62.387 61.300 0.001 0.000 1.374 19 I CB -0.182 37.819 38.000 0.001 0.000 1.057 19 I HN 0.225 nan 8.210 nan 0.000 0.413 20 E N 0.750 120.950 120.200 0.001 0.000 2.110 20 E HA -0.203 4.150 4.350 0.006 0.000 0.193 20 E C 1.833 178.433 176.600 0.000 0.000 0.988 20 E CA 1.200 57.600 56.400 0.001 0.000 0.804 20 E CB -0.384 29.316 29.700 0.000 0.000 0.745 20 E HN 0.495 nan 8.360 nan 0.000 0.458 21 N N 0.944 119.644 118.700 -0.000 0.000 2.188 21 N HA -0.111 4.633 4.740 0.006 0.000 0.184 21 N C 1.632 177.142 175.510 -0.000 0.000 1.018 21 N CA 0.828 53.877 53.050 -0.001 0.000 0.858 21 N CB -0.136 38.350 38.487 -0.001 0.000 0.989 21 N HN 0.278 nan 8.380 nan 0.000 0.426 22 E N 0.230 120.430 120.200 0.000 0.000 2.077 22 E HA -0.088 4.265 4.350 0.006 0.000 0.193 22 E C 1.790 178.391 176.600 0.002 0.000 0.989 22 E CA 0.714 57.115 56.400 0.001 0.000 0.800 22 E CB -0.080 29.620 29.700 0.001 0.000 0.746 22 E HN 0.366 nan 8.360 nan 0.000 0.452 23 I N 0.998 121.569 120.570 0.002 0.000 2.252 23 I HA -0.255 3.918 4.170 0.006 0.000 0.245 23 I C 2.553 178.671 176.117 0.003 0.000 1.102 23 I CA 0.779 62.081 61.300 0.003 0.000 1.385 23 I CB -0.315 37.687 38.000 0.003 0.000 1.064 23 I HN 0.089 nan 8.210 nan 0.000 0.414 24 A N 1.072 123.892 122.820 0.001 0.000 1.892 24 A HA -0.250 4.074 4.320 0.006 0.000 0.218 24 A C 2.401 179.985 177.584 -0.000 0.000 1.188 24 A CA 1.768 53.805 52.037 0.000 0.000 0.631 24 A CB -0.634 18.365 19.000 -0.001 0.000 0.822 24 A HN 0.337 nan 8.150 nan 0.000 0.447 25 R N -0.821 119.679 120.500 -0.000 0.000 2.075 25 R HA -0.005 4.339 4.340 0.006 0.000 0.232 25 R C 2.060 178.361 176.300 0.002 0.000 1.126 25 R CA 1.455 57.555 56.100 -0.001 0.000 0.963 25 R CB -0.480 29.820 30.300 -0.001 0.000 0.858 25 R HN 0.584 nan 8.270 nan 0.000 0.435 26 I N 1.117 121.689 120.570 0.004 0.000 2.179 26 I HA -0.298 3.876 4.170 0.006 0.000 0.242 26 I C 2.225 178.347 176.117 0.008 0.000 1.088 26 I CA 1.482 62.785 61.300 0.006 0.000 1.357 26 I CB -0.197 37.807 38.000 0.006 0.000 1.051 26 I HN 0.124 nan 8.210 nan 0.000 0.409 27 K N 0.760 121.164 120.400 0.007 0.000 2.063 27 K HA -0.208 4.115 4.320 0.006 0.000 0.208 27 K C 2.156 178.762 176.600 0.010 0.000 1.048 27 K CA 1.447 57.740 56.287 0.009 0.000 0.928 27 K CB -0.124 32.380 32.500 0.007 0.000 0.713 27 K HN 0.259 nan 8.250 nan 0.000 0.442 28 K N 0.567 120.969 120.400 0.004 0.000 2.026 28 K HA -0.159 4.165 4.320 0.006 0.000 0.208 28 K C 2.114 178.717 176.600 0.005 0.000 1.048 28 K CA 1.074 57.361 56.287 0.000 0.000 0.929 28 K CB -0.178 32.317 32.500 -0.007 0.000 0.713 28 K HN 0.019 nan 8.250 nan 0.000 0.439 29 L N 1.133 122.361 121.223 0.008 0.000 2.056 29 L HA -0.098 4.246 4.340 0.006 0.000 0.207 29 L C 2.009 178.895 176.870 0.027 0.000 1.078 29 L CA 1.276 56.124 54.840 0.014 0.000 0.749 29 L CB -0.521 41.545 42.059 0.012 0.000 0.901 29 L HN 0.073 nan 8.230 nan 0.000 0.433 30 L N -0.463 120.775 121.223 0.025 0.000 2.042 30 L HA -0.215 4.129 4.340 0.006 0.000 0.210 30 L C 2.483 179.381 176.870 0.047 0.000 1.076 30 L CA 1.735 56.594 54.840 0.033 0.000 0.749 30 L CB -0.879 41.194 42.059 0.025 0.000 0.893 30 L HN 0.378 nan 8.230 nan 0.000 0.432 31 Q N -0.604 119.221 119.800 0.043 0.000 2.124 31 Q HA -0.164 4.179 4.340 0.006 0.000 0.202 31 Q C 2.375 178.434 176.000 0.098 0.000 0.977 31 Q CA 1.660 57.499 55.803 0.061 0.000 0.850 31 Q CB -0.414 28.349 28.738 0.041 0.000 0.901 31 Q HN 0.535 nan 8.270 nan 0.000 0.429 32 L N 0.510 121.777 121.223 0.074 0.000 2.056 32 L HA -0.176 4.168 4.340 0.006 0.000 0.207 32 L C 2.615 179.593 176.870 0.179 0.000 1.078 32 L CA 1.732 56.633 54.840 0.101 0.000 0.749 32 L CB -0.776 41.304 42.059 0.036 0.000 0.901 32 L HN 0.337 nan 8.230 nan 0.000 0.433 33 T N -3.469 111.156 114.554 0.118 0.000 2.777 33 T HA -0.128 4.225 4.350 0.006 0.000 0.266 33 T C 1.825 176.590 174.700 0.107 0.000 1.040 33 T CA 1.162 63.325 62.100 0.106 0.000 1.141 33 T CB -0.758 68.148 68.868 0.063 0.000 0.868 33 T HN 0.066 nan 8.240 nan 0.000 0.444 34 V N 0.127 120.105 119.914 0.106 0.000 2.287 34 V HA -0.144 3.979 4.120 0.006 0.000 0.248 34 V C 2.241 178.396 176.094 0.103 0.000 1.053 34 V CA 2.027 64.378 62.300 0.084 0.000 1.027 34 V CB -1.023 30.849 31.823 0.080 0.000 0.646 34 V HN 0.714 nan 8.190 nan 0.000 0.447 35 W N 1.201 122.501 121.300 -0.000 0.000 2.335 35 W HA -0.135 4.525 4.660 -0.000 0.000 0.311 35 W C 2.361 178.881 176.519 -0.000 0.000 1.213 35 W CA 2.110 59.455 57.345 -0.000 0.000 1.274 35 W CB -0.747 28.713 29.460 -0.000 0.000 1.148 35 W HN 0.252 nan 8.180 nan 0.000 0.498 36 G N 0.501 109.453 108.800 0.253 0.000 2.418 36 G HA2 -0.283 3.681 3.960 0.006 0.000 0.217 36 G HA3 -0.283 3.681 3.960 0.006 0.000 0.217 36 G C 1.469 176.304 174.900 -0.108 0.000 1.158 36 G CA 1.430 46.578 45.100 0.081 0.000 0.771 36 G HN 0.364 nan 8.290 nan 0.000 0.545 37 I N 0.215 120.746 120.570 -0.064 0.000 2.202 37 I HA -0.118 4.056 4.170 0.006 0.000 0.242 37 I C 2.686 178.713 176.117 -0.149 0.000 1.091 37 I CA 1.322 62.574 61.300 -0.080 0.000 1.368 37 I CB -0.195 37.783 38.000 -0.037 0.000 1.058 37 I HN 0.114 nan 8.210 nan 0.000 0.410 38 K N 0.547 120.827 120.400 -0.200 0.000 2.044 38 K HA -0.316 4.008 4.320 0.006 0.000 0.210 38 K C 2.245 178.635 176.600 -0.351 0.000 1.049 38 K CA 1.934 58.069 56.287 -0.254 0.000 0.927 38 K CB -0.061 32.268 32.500 -0.286 0.000 0.713 38 K HN 0.105 nan 8.250 nan 0.000 0.443 39 Q N 0.840 120.301 119.800 -0.564 0.000 2.020 39 Q HA -0.097 4.246 4.340 0.006 0.000 0.202 39 Q C 1.983 177.807 176.000 -0.293 0.000 0.982 39 Q CA 1.632 57.085 55.803 -0.583 0.000 0.838 39 Q CB -0.219 27.950 28.738 -0.949 0.000 0.899 39 Q HN 0.368 nan 8.270 nan 0.000 0.423 40 L N 0.168 121.262 121.223 -0.216 0.000 2.042 40 L HA -0.248 4.096 4.340 0.006 0.000 0.210 40 L C 2.733 179.542 176.870 -0.102 0.000 1.076 40 L CA 1.895 56.663 54.840 -0.120 0.000 0.749 40 L CB -0.631 41.380 42.059 -0.080 0.000 0.893 40 L HN 0.445 nan 8.230 nan 0.000 0.432 41 Q N -0.008 119.726 119.800 -0.111 0.000 2.061 41 Q HA -0.255 4.088 4.340 0.006 0.000 0.204 41 Q C 2.286 178.235 176.000 -0.086 0.000 0.984 41 Q CA 2.025 57.776 55.803 -0.087 0.000 0.846 41 Q CB -0.094 28.593 28.738 -0.085 0.000 0.902 41 Q HN 0.525 nan 8.270 nan 0.000 0.421 42 A N 0.907 123.659 122.820 -0.114 0.000 1.877 42 A HA -0.166 4.158 4.320 0.006 0.000 0.216 42 A C 2.069 179.607 177.584 -0.077 0.000 1.186 42 A CA 1.300 53.279 52.037 -0.098 0.000 0.620 42 A CB -0.428 18.497 19.000 -0.125 0.000 0.822 42 A HN 0.259 nan 8.150 nan 0.000 0.443 43 R N -0.587 119.861 120.500 -0.087 0.000 2.115 43 R HA 0.020 4.364 4.340 0.006 0.000 0.230 43 R C 1.685 177.959 176.300 -0.042 0.000 1.111 43 R CA 1.059 57.123 56.100 -0.060 0.000 0.976 43 R CB -0.491 29.773 30.300 -0.060 0.000 0.870 43 R HN 0.533 nan 8.270 nan 0.000 0.445 44 I N -0.196 120.347 120.570 -0.045 0.000 3.194 44 I HA 0.110 4.284 4.170 0.006 0.000 0.271 44 I C 1.329 177.429 176.117 -0.030 0.000 1.150 44 I CA 0.305 61.586 61.300 -0.033 0.000 1.440 44 I CB -0.662 37.319 38.000 -0.031 0.000 1.276 44 I HN -0.072 nan 8.210 nan 0.000 0.457 45 L N 0.000 121.202 121.223 -0.035 0.000 2.949 45 L HA 0.000 4.344 4.340 0.006 0.000 0.249 45 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 45 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502