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 1eph_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSYPGcPSSY DGYcLNGGVc MHIESLDSYT cNcVIGYSGD RcQTRDLRWW DATA SEQUENCE ELR 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 N HA 0.000 4.656 4.740 -0.140 0.000 0.220 1 N C 0.000 175.431 175.510 -0.132 0.000 1.280 1 N CA 0.000 52.962 53.050 -0.147 0.000 0.885 1 N CB 0.000 38.329 38.487 -0.263 0.000 1.341 2 S N -1.456 114.190 115.700 -0.090 0.000 2.450 2 S HA -0.408 3.980 4.470 -0.136 0.000 0.248 2 S C -0.654 173.919 174.600 -0.045 0.000 1.240 2 S CA 1.554 59.698 58.200 -0.094 0.000 1.532 2 S CB -0.896 62.265 63.200 -0.065 0.000 1.941 2 S HN -0.605 7.734 8.310 -0.069 -0.071 0.623 3 Y N 0.592 120.839 120.300 -0.088 0.000 2.720 3 Y HA -0.315 4.245 4.550 0.016 0.000 0.112 3 Y C -2.349 173.579 175.900 0.047 0.000 1.788 3 Y CA 0.135 58.230 58.100 -0.008 0.000 1.228 3 Y CB -0.650 37.826 38.460 0.027 0.000 1.862 3 Y HN -0.212 7.808 8.280 -0.178 0.153 0.292 4 P HA -0.173 4.319 4.420 0.120 0.000 0.269 4 P C -0.376 177.037 177.300 0.189 0.000 1.215 4 P CA 0.074 63.258 63.100 0.140 0.000 0.780 4 P CB 0.649 32.393 31.700 0.074 0.000 0.898 5 G N 2.464 111.351 108.800 0.145 0.000 2.545 5 G HA2 -0.221 3.833 3.960 0.062 0.000 0.216 5 G HA3 -0.221 3.808 3.960 0.115 0.000 0.216 5 G C -2.267 172.715 174.900 0.137 0.000 1.314 5 G CA -0.442 44.726 45.100 0.113 0.000 0.906 5 G HN -0.048 8.311 8.290 0.116 0.000 0.563 6 c N -3.258 115.379 118.600 0.062 0.000 3.284 6 c HA 0.454 5.034 4.570 0.016 0.000 0.338 6 c C -2.689 171.369 174.090 -0.052 0.000 1.237 6 c CA -3.194 53.109 56.329 -0.043 0.000 1.276 6 c CB 1.251 43.610 42.510 -0.252 0.000 1.601 6 c HN -0.103 8.157 8.230 0.050 0.000 0.494 7 P HA -0.132 4.218 4.420 -0.116 0.000 0.255 7 P C 0.335 177.624 177.300 -0.019 0.000 1.151 7 P CA 0.517 63.532 63.100 -0.142 0.000 0.767 7 P CB -0.089 31.406 31.700 -0.341 0.000 0.736 8 S N 5.844 121.530 115.700 -0.022 0.000 2.428 8 S HA -0.357 4.134 4.470 0.035 0.000 0.240 8 S C 1.054 175.639 174.600 -0.025 0.000 1.036 8 S CA 2.705 60.905 58.200 0.001 0.000 1.009 8 S CB -0.182 63.011 63.200 -0.013 0.000 0.803 8 S HN 0.340 8.629 8.310 -0.034 0.000 0.486 9 S N -0.410 115.224 115.700 -0.110 0.000 2.461 9 S HA -0.235 4.149 4.470 -0.142 0.000 0.246 9 S C 0.224 174.679 174.600 -0.242 0.000 1.007 9 S CA 2.238 60.317 58.200 -0.201 0.000 0.976 9 S CB 0.007 63.019 63.200 -0.314 0.000 0.763 9 S HN -0.289 7.903 8.310 -0.121 0.045 0.508 10 Y N -1.176 119.059 120.300 -0.109 0.000 2.201 10 Y HA -0.149 4.382 4.550 -0.032 0.000 0.274 10 Y C 0.219 176.117 175.900 -0.005 0.000 1.085 10 Y CA 2.381 60.454 58.100 -0.045 0.000 1.079 10 Y CB 0.717 39.152 38.460 -0.042 0.000 1.017 10 Y HN -0.035 8.054 8.280 0.031 0.210 0.480 11 D N -2.506 118.013 120.400 0.198 0.000 2.781 11 D HA -0.352 4.332 4.640 0.074 0.000 0.225 11 D C -0.074 176.277 176.300 0.085 0.000 1.177 11 D CA 1.557 55.614 54.000 0.095 0.000 0.620 11 D CB -0.874 39.956 40.800 0.051 0.000 1.038 11 D HN 0.284 8.791 8.370 0.229 0.000 0.415 12 G N -5.361 103.518 108.800 0.132 0.000 4.452 12 G HA2 -0.129 3.865 3.960 0.058 0.000 0.157 12 G HA3 -0.129 3.885 3.960 0.090 0.000 0.157 12 G C -0.870 174.121 174.900 0.152 0.000 0.823 12 G CA 0.506 45.668 45.100 0.102 0.000 0.808 12 G HN 0.051 8.433 8.290 0.208 0.033 0.443 13 Y N -1.088 119.275 120.300 0.104 0.000 2.337 13 Y HA -0.063 4.527 4.550 0.067 0.000 0.293 13 Y C -0.812 175.111 175.900 0.039 0.000 1.123 13 Y CA -0.392 57.764 58.100 0.094 0.000 1.201 13 Y CB 0.201 38.775 38.460 0.190 0.000 1.011 13 Y HN -0.461 8.072 8.280 0.422 0.000 0.545 14 c N -0.047 118.269 118.600 -0.473 0.000 2.629 14 c HA -0.095 3.942 4.570 -0.889 0.000 0.410 14 c C -0.281 173.644 174.090 -0.275 0.000 1.339 14 c CA 1.112 57.090 56.329 -0.586 0.000 1.810 14 c CB -1.165 41.077 42.510 -0.448 0.000 2.549 14 c HN -0.088 8.011 8.230 -0.218 0.000 0.589 15 L N 6.928 128.008 121.223 -0.238 0.000 2.352 15 L HA 0.213 4.498 4.340 -0.091 0.000 0.269 15 L C -1.263 175.509 176.870 -0.164 0.000 1.034 15 L CA -0.976 53.788 54.840 -0.127 0.000 0.806 15 L CB 3.191 45.217 42.059 -0.056 0.000 1.244 15 L HN 0.222 8.278 8.230 -0.290 0.000 0.447 16 N N 0.846 119.483 118.700 -0.105 0.000 2.661 16 N HA -0.301 4.397 4.740 -0.071 0.000 0.304 16 N C 0.628 175.700 175.510 -0.731 0.000 1.273 16 N CA 1.035 53.977 53.050 -0.180 0.000 0.684 16 N CB -0.267 38.312 38.487 0.152 0.000 1.036 16 N HN 0.277 8.632 8.380 -0.041 0.000 0.527 17 G N -0.920 107.494 108.800 -0.644 0.000 2.441 17 G HA2 -0.373 3.388 3.960 -0.333 0.000 0.298 17 G HA3 -0.373 2.931 3.960 -1.095 0.000 0.298 17 G C -0.291 174.270 174.900 -0.564 0.000 0.949 17 G CA 0.445 45.128 45.100 -0.694 0.000 1.072 17 G HN 0.190 8.287 8.290 -0.320 0.000 0.512 18 G N -2.272 106.303 108.800 -0.375 0.000 2.356 18 G HA2 0.311 4.297 3.960 -0.292 0.000 0.312 18 G HA3 0.311 4.156 3.960 -0.299 -0.065 0.312 18 G C -0.798 173.967 174.900 -0.225 0.000 1.096 18 G CA -1.601 43.322 45.100 -0.296 0.000 0.950 18 G HN -0.559 7.537 8.290 -0.320 0.002 0.428 19 V N 5.095 124.903 119.914 -0.178 0.000 2.479 19 V HA -0.142 3.914 4.120 -0.106 0.000 0.281 19 V C -0.132 175.892 176.094 -0.118 0.000 1.031 19 V CA -0.707 61.522 62.300 -0.119 0.000 1.038 19 V CB 0.038 31.812 31.823 -0.082 0.000 0.981 19 V HN 0.197 8.278 8.190 -0.181 0.000 0.478 20 c N 9.400 127.936 118.600 -0.107 0.000 2.416 20 c HA -0.043 4.556 4.570 -0.149 -0.118 0.355 20 c C -0.822 173.255 174.090 -0.022 0.000 1.211 20 c CA -0.396 55.868 56.329 -0.109 0.000 1.699 20 c CB -1.592 40.840 42.510 -0.129 0.000 2.310 20 c HN 0.613 8.788 8.230 -0.091 0.000 0.539 21 M N 7.025 126.631 119.600 0.010 0.000 2.368 21 M HA 0.213 4.744 4.480 0.084 0.000 0.311 21 M C -1.540 174.879 176.300 0.198 0.000 1.168 21 M CA -0.871 54.478 55.300 0.081 0.000 1.044 21 M CB 2.732 35.363 32.600 0.051 0.000 1.506 21 M HN -0.323 7.959 8.290 -0.013 0.000 0.475 22 H N 1.366 120.490 119.070 0.091 0.000 3.181 22 H HA 0.205 4.841 4.556 0.134 0.000 0.331 22 H C -1.867 173.479 175.328 0.030 0.000 0.988 22 H CA -1.656 54.470 56.048 0.130 0.000 1.449 22 H CB 2.796 32.720 29.762 0.271 0.000 1.749 22 H HN 0.019 8.415 8.280 0.192 0.000 0.501 23 I N 6.550 127.201 120.570 0.134 0.000 2.416 23 I HA 0.111 4.227 4.170 -0.089 0.000 0.288 23 I C -0.981 175.045 176.117 -0.152 0.000 1.051 23 I CA -1.438 59.831 61.300 -0.053 0.000 1.375 23 I CB -0.226 37.752 38.000 -0.037 0.000 1.407 23 I HN -0.034 8.258 8.210 0.136 0.000 0.516 24 E N 6.935 126.990 120.200 -0.242 0.000 2.405 24 E HA -0.078 4.155 4.350 -0.195 0.000 0.253 24 E C 1.120 177.693 176.600 -0.045 0.000 1.257 24 E CA 0.523 56.820 56.400 -0.172 0.000 0.960 24 E CB 1.219 30.848 29.700 -0.117 0.000 1.077 24 E HN 0.273 8.513 8.360 -0.200 0.000 0.512 25 S N -1.408 114.292 115.700 -0.000 0.000 1.577 25 S HA -0.339 4.142 4.470 0.017 0.000 0.240 25 S C -0.038 174.565 174.600 0.005 0.000 0.755 25 S CA 2.187 60.390 58.200 0.005 0.000 1.398 25 S CB -0.665 62.530 63.200 -0.009 0.000 1.552 25 S HN 0.203 8.525 8.310 0.021 0.000 0.510 26 L N 2.051 123.265 121.223 -0.015 0.000 2.599 26 L HA 0.078 4.408 4.340 -0.017 0.000 0.230 26 L C -1.140 175.697 176.870 -0.054 0.000 1.141 26 L CA 1.095 55.918 54.840 -0.030 0.000 0.877 26 L CB 0.261 42.293 42.059 -0.044 0.000 1.009 26 L HN -0.224 7.924 8.230 -0.025 0.067 0.447 27 D N -7.675 112.719 120.400 -0.010 0.000 2.782 27 D HA -0.408 4.491 4.640 0.324 -0.064 0.230 27 D C 0.025 176.015 176.300 -0.517 0.000 1.165 27 D CA 1.053 55.051 54.000 -0.002 0.000 0.664 27 D CB -1.958 38.896 40.800 0.090 0.000 1.056 27 D HN -0.082 8.186 8.370 0.024 0.117 0.423 28 S N -1.388 114.007 115.700 -0.509 0.000 2.632 28 S HA -0.016 4.147 4.470 -0.510 0.000 0.267 28 S C -1.728 172.094 174.600 -1.295 0.000 1.193 28 S CA 0.197 58.008 58.200 -0.647 0.000 1.003 28 S CB 1.637 64.701 63.200 -0.227 0.000 1.073 28 S HN -0.868 7.247 8.310 -0.255 0.042 0.553 29 Y N -4.810 115.531 120.300 0.068 0.000 2.609 29 Y HA 0.339 4.908 4.550 0.032 0.000 0.336 29 Y C -0.295 175.620 175.900 0.024 0.000 1.129 29 Y CA -1.114 56.996 58.100 0.017 0.000 1.040 29 Y CB 4.147 42.590 38.460 -0.030 0.000 1.310 29 Y HN 0.020 8.229 8.280 -0.118 0.000 0.460 30 T N -0.156 114.499 114.554 0.168 0.000 2.653 30 T HA 0.351 4.842 4.350 0.234 0.000 0.306 30 T C -2.130 172.645 174.700 0.125 0.000 1.426 30 T CA -1.722 60.477 62.100 0.164 0.000 1.008 30 T CB 1.648 70.571 68.868 0.092 0.000 1.692 30 T HN 0.130 8.469 8.240 0.165 0.000 0.483 31 c N -1.695 116.949 118.600 0.074 0.000 3.332 31 c HA 0.682 5.390 4.570 -0.083 -0.188 0.329 31 c C -1.663 172.390 174.090 -0.062 0.000 1.434 31 c CA -0.855 55.433 56.329 -0.068 0.000 1.314 31 c CB 4.434 46.784 42.510 -0.267 0.000 1.664 31 c HN 0.227 8.516 8.230 0.098 0.000 0.457 32 N N -0.344 118.294 118.700 -0.104 0.000 2.369 32 N HA 0.231 4.934 4.740 -0.062 0.000 0.287 32 N C -0.977 174.459 175.510 -0.124 0.000 1.067 32 N CA -0.262 52.736 53.050 -0.086 0.000 0.888 32 N CB 2.791 41.238 38.487 -0.066 0.000 1.616 32 N HN 0.037 8.330 8.380 -0.145 0.000 0.482 33 c N 2.234 120.773 118.600 -0.101 0.000 1.735 33 c HA 0.463 4.920 4.570 -0.188 0.000 0.301 33 c C -0.395 173.631 174.090 -0.107 0.000 3.001 33 c CA -1.617 54.646 56.329 -0.110 0.000 1.848 33 c CB 1.256 43.747 42.510 -0.031 0.000 2.299 33 c HN 0.534 8.720 8.230 -0.072 0.000 0.308 34 V N -2.740 117.146 119.914 -0.046 0.000 3.129 34 V HA 0.251 4.275 4.120 -0.159 0.000 0.310 34 V C -0.254 175.718 176.094 -0.203 0.000 1.593 34 V CA -1.613 60.592 62.300 -0.159 0.000 0.995 34 V CB 1.970 33.590 31.823 -0.338 0.000 1.033 34 V HN -0.215 8.010 8.190 0.059 0.000 0.482 35 I N 2.049 122.406 120.570 -0.355 0.000 2.872 35 I HA -0.187 3.871 4.170 -0.187 0.000 0.278 35 I C -1.077 174.820 176.117 -0.366 0.000 1.005 35 I CA 0.393 61.524 61.300 -0.282 0.000 2.196 35 I CB -1.969 35.916 38.000 -0.192 0.000 1.438 35 I HN 0.305 8.236 8.210 -0.466 0.000 0.935 36 G N 1.212 109.764 108.800 -0.413 0.000 3.136 36 G HA2 -0.121 3.606 3.960 -0.389 0.000 0.221 36 G HA3 -0.121 3.479 3.960 -0.747 -0.089 0.221 36 G C -2.203 172.315 174.900 -0.637 0.000 0.961 36 G CA 0.190 44.944 45.100 -0.576 0.000 0.983 36 G HN 0.122 8.156 8.290 -0.276 0.090 0.648 37 Y N -0.684 119.526 120.300 -0.150 0.000 2.315 37 Y HA 0.621 5.365 4.550 -0.014 -0.202 0.324 37 Y C -1.641 174.212 175.900 -0.079 0.000 1.062 37 Y CA -2.005 56.043 58.100 -0.087 0.000 1.159 37 Y CB 1.889 40.265 38.460 -0.140 0.000 1.145 37 Y HN -0.504 7.708 8.280 -0.114 0.000 0.442 38 S N 1.582 117.347 115.700 0.109 0.000 3.003 38 S HA 0.299 4.790 4.470 0.036 0.000 0.313 38 S C -1.207 173.422 174.600 0.049 0.000 1.230 38 S CA -0.838 57.391 58.200 0.048 0.000 0.977 38 S CB 1.910 65.121 63.200 0.017 0.000 1.340 38 S HN 0.033 8.315 8.310 0.135 0.109 0.608 39 G N 0.106 108.927 108.800 0.034 0.000 2.508 39 G HA2 -0.331 3.648 3.960 0.032 0.000 0.220 39 G HA3 -0.331 3.656 3.960 0.045 0.000 0.220 39 G C -0.535 174.388 174.900 0.038 0.000 1.287 39 G CA -0.102 45.020 45.100 0.037 0.000 0.916 39 G HN 0.076 8.381 8.290 0.024 0.000 0.574 40 D N 2.833 123.259 120.400 0.044 0.000 2.144 40 D HA -0.253 4.417 4.640 0.051 0.000 0.247 40 D C 1.503 177.837 176.300 0.057 0.000 1.166 40 D CA 2.328 56.360 54.000 0.054 0.000 1.014 40 D CB -0.059 40.779 40.800 0.063 0.000 1.532 40 D HN 0.304 8.702 8.370 0.045 0.000 0.551 41 R N -0.392 120.146 120.500 0.063 0.000 2.060 41 R HA -0.109 4.271 4.340 0.067 0.000 0.225 41 R C -0.665 175.627 176.300 -0.012 0.000 1.155 41 R CA 1.884 58.006 56.100 0.036 0.000 0.930 41 R CB 0.433 30.733 30.300 0.000 0.000 0.829 41 R HN 0.068 8.380 8.270 0.070 0.000 0.433 42 c N -5.737 112.857 118.600 -0.010 0.000 3.884 42 c HA 0.280 4.907 4.570 0.036 -0.036 0.367 42 c C -0.231 173.894 174.090 0.059 0.000 2.861 42 c CA -0.423 55.912 56.329 0.010 0.000 1.539 42 c CB -1.458 41.013 42.510 -0.064 0.000 2.744 42 c HN 0.148 8.379 8.230 0.002 0.000 0.399 43 Q N -1.196 118.640 119.800 0.059 0.000 2.541 43 Q HA -0.198 4.190 4.340 0.081 0.000 0.215 43 Q C 0.187 176.260 176.000 0.121 0.000 0.977 43 Q CA 1.867 57.720 55.803 0.083 0.000 0.934 43 Q CB -0.648 28.129 28.738 0.065 0.000 0.988 43 Q HN -0.115 8.183 8.270 0.047 0.000 0.521 44 T N 4.869 119.498 114.554 0.126 0.000 3.688 44 T HA -0.007 4.413 4.350 0.116 0.000 0.307 44 T C -1.386 173.425 174.700 0.184 0.000 1.382 44 T CA 0.536 62.712 62.100 0.127 0.000 1.136 44 T CB -1.625 67.290 68.868 0.078 0.000 1.207 44 T HN 0.133 8.271 8.240 0.109 0.168 0.854 45 R N 6.372 127.027 120.500 0.258 0.000 2.593 45 R HA 0.297 5.061 4.340 0.300 -0.244 0.282 45 R C -1.109 175.457 176.300 0.444 0.000 1.300 45 R CA -0.701 55.629 56.100 0.383 0.000 1.221 45 R CB 0.233 30.810 30.300 0.463 0.000 1.157 45 R HN -0.498 7.872 8.270 0.225 0.036 0.555 46 D N 4.078 124.634 120.400 0.260 0.000 2.592 46 D HA 0.055 4.955 4.640 0.433 0.000 0.259 46 D C -0.739 175.497 176.300 -0.107 0.000 1.144 46 D CA -1.815 52.337 54.000 0.254 0.000 1.080 46 D CB 3.119 43.962 40.800 0.072 0.000 1.225 46 D HN -0.354 8.048 8.370 0.054 0.000 0.619 47 L N 0.879 122.106 121.223 0.008 0.000 2.874 47 L HA -0.203 3.898 4.340 -0.399 0.000 0.270 47 L C -0.342 176.262 176.870 -0.442 0.000 1.404 47 L CA 1.949 56.646 54.840 -0.238 0.000 1.192 47 L CB -1.179 40.894 42.059 0.024 0.000 1.415 47 L HN 0.233 8.559 8.230 0.160 0.000 0.443 48 R N 1.981 121.979 120.500 -0.836 0.000 4.948 48 R HA 0.117 4.254 4.340 -0.338 0.000 0.106 48 R C 0.277 176.259 176.300 -0.531 0.000 1.250 48 R CA -0.649 55.139 56.100 -0.519 0.000 0.850 48 R CB -0.344 29.731 30.300 -0.376 0.000 1.132 48 R HN 0.218 7.517 8.270 -1.560 0.034 0.391 49 W N 1.870 122.641 121.300 -0.882 0.000 2.194 49 W HA -0.367 4.082 4.660 -0.423 -0.043 0.325 49 W C 2.031 178.211 176.519 -0.564 0.000 1.247 49 W CA 1.795 58.723 57.345 -0.696 0.000 1.129 49 W CB -0.167 28.778 29.460 -0.859 0.000 1.146 49 W HN -0.159 7.657 8.180 -0.608 0.000 0.471 50 W N -5.180 116.108 121.300 -0.019 0.000 2.338 50 W HA -0.382 3.859 4.660 -0.698 0.000 0.304 50 W C 0.794 177.212 176.519 -0.167 0.000 1.212 50 W CA 0.935 58.066 57.345 -0.355 0.000 1.264 50 W CB -1.019 28.300 29.460 -0.235 0.000 1.142 50 W HN -0.279 7.063 8.180 -1.396 0.000 0.512 51 E N -3.413 116.734 120.200 -0.089 0.000 2.735 51 E HA -0.444 3.885 4.350 -0.034 0.000 0.261 51 E C -0.290 176.436 176.600 0.211 0.000 1.137 51 E CA 1.312 57.726 56.400 0.023 0.000 0.754 51 E CB -1.371 28.275 29.700 -0.090 0.000 1.352 51 E HN 0.209 8.013 8.360 -0.926 0.000 0.430 52 L N -6.698 114.757 121.223 0.387 0.000 4.988 52 L HA -0.424 3.999 4.340 0.139 0.000 0.439 52 L C -0.043 176.866 176.870 0.067 0.000 1.080 52 L CA 1.388 56.332 54.840 0.173 0.000 1.018 52 L CB -0.416 41.721 42.059 0.130 0.000 1.945 52 L HN -0.325 8.282 8.230 0.741 0.067 0.782 53 R N 0.000 120.524 120.500 0.040 0.000 0.000 53 R HA 0.000 4.337 4.340 -0.005 0.000 0.000 53 R CA 0.000 56.093 56.100 -0.012 0.000 0.000 53 R CB 0.000 30.269 30.300 -0.052 0.000 0.000 53 R HN 0.000 8.169 8.270 0.058 0.135 0.000