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 1rh6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYLTLQEWNA RQRRPRSLET VRRWVRESRI FPPPVKDGRE YLFHESAVKV DATA SEQUENCE DLNRP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.211 176.300 -0.149 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 Y N 1.227 121.523 120.300 -0.007 0.000 2.485 2 Y HA 0.805 5.355 4.550 -0.000 0.000 0.345 2 Y C -0.715 175.242 175.900 0.095 0.000 0.998 2 Y CA -0.646 57.482 58.100 0.046 0.000 1.059 2 Y CB 1.767 40.269 38.460 0.071 0.000 1.234 2 Y HN 0.437 nan 8.280 nan 0.000 0.461 3 L N 2.132 123.536 121.223 0.300 0.000 2.362 3 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 3 L C 0.229 177.325 176.870 0.375 0.000 1.002 3 L CA -1.067 53.945 54.840 0.286 0.000 0.818 3 L CB 2.246 44.481 42.059 0.292 0.000 1.298 3 L HN 0.745 nan 8.230 nan 0.000 0.420 4 T N -1.357 113.368 114.554 0.286 0.000 2.698 4 T HA 0.133 4.482 4.350 -0.000 0.000 0.295 4 T C 1.132 176.068 174.700 0.394 0.000 1.007 4 T CA -0.369 61.914 62.100 0.305 0.000 0.980 4 T CB 0.937 69.917 68.868 0.187 0.000 1.036 4 T HN 0.544 nan 8.240 nan 0.000 0.526 5 L N 0.549 122.015 121.223 0.405 0.000 1.989 5 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 5 L C 3.212 180.209 176.870 0.213 0.000 1.071 5 L CA 1.667 56.724 54.840 0.362 0.000 0.749 5 L CB -0.537 41.729 42.059 0.345 0.000 0.890 5 L HN 0.692 nan 8.230 nan 0.000 0.431 6 Q N -0.454 119.444 119.800 0.163 0.000 2.112 6 Q HA -0.289 4.051 4.340 -0.000 0.000 0.206 6 Q C 2.120 178.175 176.000 0.090 0.000 0.987 6 Q CA 2.203 58.069 55.803 0.104 0.000 0.858 6 Q CB -0.238 28.547 28.738 0.078 0.000 0.905 6 Q HN 0.674 nan 8.270 nan 0.000 0.420 7 E N -0.576 119.697 120.200 0.122 0.000 2.107 7 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 7 E C 1.616 178.266 176.600 0.082 0.000 0.982 7 E CA 0.565 57.020 56.400 0.093 0.000 0.809 7 E CB -0.169 29.603 29.700 0.120 0.000 0.756 7 E HN 0.381 nan 8.360 nan 0.000 0.459 8 W N 2.325 123.573 121.300 -0.086 0.000 2.355 8 W HA -0.179 4.480 4.660 -0.000 0.000 0.309 8 W C 1.982 178.392 176.519 -0.182 0.000 1.206 8 W CA 1.829 59.057 57.345 -0.195 0.000 1.284 8 W CB -0.266 28.892 29.460 -0.503 0.000 1.145 8 W HN -0.018 nan 8.180 nan 0.000 0.502 9 N N 0.223 118.928 118.700 0.009 0.000 2.142 9 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 9 N C 1.778 177.157 175.510 -0.218 0.000 1.023 9 N CA 1.662 54.629 53.050 -0.140 0.000 0.852 9 N CB -0.392 38.139 38.487 0.073 0.000 0.998 9 N HN 0.205 nan 8.380 nan 0.000 0.424 10 A N 0.965 123.708 122.820 -0.128 0.000 2.067 10 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 10 A C 2.017 179.510 177.584 -0.152 0.000 1.158 10 A CA 0.815 52.787 52.037 -0.108 0.000 0.661 10 A CB -0.218 18.748 19.000 -0.056 0.000 0.801 10 A HN 0.332 nan 8.150 nan 0.000 0.452 11 R N -0.550 119.812 120.500 -0.231 0.000 2.317 11 R HA 0.113 4.453 4.340 -0.000 0.000 0.208 11 R C -0.103 175.996 176.300 -0.335 0.000 0.914 11 R CA -0.073 55.880 56.100 -0.245 0.000 1.060 11 R CB 0.199 30.369 30.300 -0.218 0.000 1.015 11 R HN 0.465 nan 8.270 nan 0.000 0.498 12 Q N 0.320 119.861 119.800 -0.431 0.000 2.256 12 Q HA 0.102 4.442 4.340 -0.000 0.000 0.232 12 Q C 0.721 176.591 176.000 -0.216 0.000 0.965 12 Q CA -0.063 55.492 55.803 -0.413 0.000 0.908 12 Q CB 0.943 29.340 28.738 -0.567 0.000 1.209 12 Q HN 0.035 nan 8.270 nan 0.000 0.489 13 R N 0.482 120.885 120.500 -0.163 0.000 2.105 13 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 13 R C -0.090 176.167 176.300 -0.071 0.000 1.135 13 R CA 1.375 57.417 56.100 -0.097 0.000 0.967 13 R CB 0.458 30.713 30.300 -0.075 0.000 0.861 13 R HN 0.236 nan 8.270 nan 0.000 0.442 14 R N 0.627 121.090 120.500 -0.062 0.000 2.487 14 R HA 0.327 4.667 4.340 -0.000 0.000 0.288 14 R C -2.659 173.641 176.300 0.001 0.000 1.394 14 R CA -2.261 53.829 56.100 -0.017 0.000 1.155 14 R CB 1.561 31.874 30.300 0.022 0.000 1.156 14 R HN 0.129 nan 8.270 nan 0.000 0.553 15 P HA 0.132 nan 4.420 nan 0.000 0.265 15 P C 0.040 177.343 177.300 0.006 0.000 1.193 15 P CA -0.015 63.062 63.100 -0.037 0.000 0.765 15 P CB 0.836 32.502 31.700 -0.056 0.000 0.823 16 R N 0.776 121.275 120.500 -0.001 0.000 3.084 16 R HA 0.509 4.849 4.340 -0.000 0.000 0.234 16 R C 0.238 176.480 176.300 -0.097 0.000 1.433 16 R CA -0.824 55.247 56.100 -0.049 0.000 1.053 16 R CB 0.074 30.316 30.300 -0.096 0.000 1.449 16 R HN 0.541 nan 8.270 nan 0.000 0.505 17 S N -0.003 115.620 115.700 -0.127 0.000 2.585 17 S HA 0.120 4.589 4.470 -0.000 0.000 0.273 17 S C 1.704 176.215 174.600 -0.147 0.000 1.339 17 S CA -0.517 57.615 58.200 -0.113 0.000 1.028 17 S CB 0.303 63.445 63.200 -0.097 0.000 0.906 17 S HN 0.500 nan 8.310 nan 0.000 0.528 18 L N 0.745 121.917 121.223 -0.086 0.000 2.079 18 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 18 L C 2.883 179.692 176.870 -0.102 0.000 1.081 18 L CA 1.955 56.755 54.840 -0.066 0.000 0.752 18 L CB -0.812 41.242 42.059 -0.009 0.000 0.896 18 L HN 0.928 nan 8.230 nan 0.000 0.433 19 E N 0.181 120.321 120.200 -0.101 0.000 2.070 19 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 19 E C 2.003 178.482 176.600 -0.200 0.000 1.004 19 E CA 2.100 58.434 56.400 -0.109 0.000 0.805 19 E CB 0.042 29.693 29.700 -0.081 0.000 0.744 19 E HN 0.372 nan 8.360 nan 0.000 0.451 20 T N 0.147 114.514 114.554 -0.312 0.000 2.777 20 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 20 T C 1.878 176.012 174.700 -0.944 0.000 1.040 20 T CA 1.246 63.003 62.100 -0.573 0.000 1.141 20 T CB -0.097 68.415 68.868 -0.594 0.000 0.868 20 T HN 0.041 nan 8.240 nan 0.000 0.444 21 V N 1.440 120.925 119.914 -0.715 0.000 2.343 21 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 21 V C 2.597 178.573 176.094 -0.198 0.000 1.051 21 V CA 1.571 63.580 62.300 -0.486 0.000 1.036 21 V CB -0.552 31.202 31.823 -0.114 0.000 0.654 21 V HN 0.374 nan 8.190 nan 0.000 0.451 22 R N -0.323 120.088 120.500 -0.147 0.000 2.096 22 R HA -0.166 4.173 4.340 -0.000 0.000 0.235 22 R C 2.535 178.783 176.300 -0.087 0.000 1.127 22 R CA 1.609 57.662 56.100 -0.078 0.000 0.968 22 R CB -0.394 29.899 30.300 -0.012 0.000 0.861 22 R HN 0.449 nan 8.270 nan 0.000 0.440 23 R N 0.259 120.686 120.500 -0.120 0.000 2.083 23 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 23 R C 1.761 178.109 176.300 0.081 0.000 1.137 23 R CA 1.728 57.800 56.100 -0.045 0.000 0.951 23 R CB -0.169 30.085 30.300 -0.077 0.000 0.851 23 R HN 0.238 nan 8.270 nan 0.000 0.434 24 W N 0.219 121.503 121.300 -0.026 0.000 2.338 24 W HA -0.117 4.543 4.660 -0.000 0.000 0.304 24 W C 2.170 178.622 176.519 -0.111 0.000 1.212 24 W CA 0.457 57.780 57.345 -0.037 0.000 1.264 24 W CB -1.082 28.381 29.460 0.006 0.000 1.142 24 W HN -0.008 nan 8.180 nan 0.000 0.512 25 V N 0.722 120.664 119.914 0.047 0.000 2.295 25 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 25 V C 2.456 178.437 176.094 -0.189 0.000 1.049 25 V CA 1.911 64.090 62.300 -0.202 0.000 1.024 25 V CB -0.815 30.689 31.823 -0.532 0.000 0.648 25 V HN 0.110 nan 8.190 nan 0.000 0.447 26 R N -0.119 120.313 120.500 -0.113 0.000 2.152 26 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 26 R C 1.949 178.234 176.300 -0.024 0.000 1.117 26 R CA 1.328 57.393 56.100 -0.057 0.000 0.981 26 R CB -0.184 30.107 30.300 -0.015 0.000 0.870 26 R HN 0.633 nan 8.270 nan 0.000 0.451 27 E N -0.041 120.164 120.200 0.007 0.000 2.489 27 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 27 E C -0.196 176.406 176.600 0.002 0.000 1.057 27 E CA -0.083 56.335 56.400 0.030 0.000 0.866 27 E CB 0.469 30.219 29.700 0.083 0.000 0.916 27 E HN 0.033 nan 8.360 nan 0.000 0.500 28 S N 0.330 115.993 115.700 -0.062 0.000 3.783 28 S HA -0.204 4.266 4.470 -0.000 0.000 0.360 28 S C 0.756 175.245 174.600 -0.185 0.000 1.006 28 S CA 0.441 58.549 58.200 -0.153 0.000 1.115 28 S CB -0.999 62.150 63.200 -0.085 0.000 0.893 28 S HN 0.387 nan 8.310 nan 0.000 0.475 29 R N -0.400 120.020 120.500 -0.132 0.000 2.362 29 R HA 0.335 4.675 4.340 -0.000 0.000 0.227 29 R C 0.393 176.631 176.300 -0.103 0.000 0.905 29 R CA 0.359 56.434 56.100 -0.042 0.000 1.067 29 R CB 0.395 30.669 30.300 -0.043 0.000 1.078 29 R HN 0.459 nan 8.270 nan 0.000 0.516 30 I N 1.083 121.468 120.570 -0.308 0.000 2.354 30 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 30 I C -0.860 174.961 176.117 -0.493 0.000 0.989 30 I CA -0.572 60.606 61.300 -0.204 0.000 1.188 30 I CB 1.203 39.136 38.000 -0.111 0.000 1.342 30 I HN -0.198 nan 8.210 nan 0.000 0.457 31 F N 6.947 126.926 119.950 0.048 0.000 2.547 31 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 31 F C -2.149 173.694 175.800 0.072 0.000 1.121 31 F CA -2.176 55.848 58.000 0.039 0.000 0.911 31 F CB 1.785 40.797 39.000 0.020 0.000 1.179 31 F HN 0.235 nan 8.300 nan 0.000 0.443 32 P HA 0.165 nan 4.420 nan 0.000 0.272 32 P C -2.715 174.562 177.300 -0.038 0.000 1.230 32 P CA -1.403 61.775 63.100 0.130 0.000 0.788 32 P CB 0.099 31.855 31.700 0.093 0.000 0.949 33 P HA 0.190 nan 4.420 nan 0.000 0.271 33 P C -2.275 174.901 177.300 -0.208 0.000 1.218 33 P CA -1.413 61.530 63.100 -0.262 0.000 0.780 33 P CB -0.892 30.657 31.700 -0.251 0.000 0.901 34 P HA 0.045 nan 4.420 nan 0.000 0.272 34 P C -0.286 176.917 177.300 -0.161 0.000 1.223 34 P CA -0.043 62.794 63.100 -0.438 0.000 0.784 34 P CB 0.377 31.429 31.700 -1.079 0.000 0.923 35 V N 2.570 122.436 119.914 -0.080 0.000 2.572 35 V HA 0.058 4.177 4.120 -0.000 0.000 0.291 35 V C 1.071 177.130 176.094 -0.060 0.000 1.039 35 V CA 0.006 62.268 62.300 -0.063 0.000 1.055 35 V CB -0.143 31.619 31.823 -0.101 0.000 0.969 35 V HN 0.531 nan 8.190 nan 0.000 0.482 36 K N 3.406 123.768 120.400 -0.063 0.000 2.258 36 K HA 0.277 4.597 4.320 -0.000 0.000 0.284 36 K C -0.807 175.668 176.600 -0.209 0.000 1.051 36 K CA -0.387 55.775 56.287 -0.208 0.000 0.923 36 K CB 0.572 32.979 32.500 -0.156 0.000 1.046 36 K HN 0.755 nan 8.250 nan 0.000 0.474 37 D N 3.979 124.222 120.400 -0.262 0.000 2.400 37 D HA 0.286 4.926 4.640 -0.000 0.000 0.272 37 D C 0.563 176.749 176.300 -0.190 0.000 1.220 37 D CA 0.632 54.525 54.000 -0.178 0.000 0.897 37 D CB 0.561 41.283 40.800 -0.130 0.000 1.134 37 D HN 0.823 nan 8.370 nan 0.000 0.507 38 G N 3.731 112.424 108.800 -0.179 0.000 2.646 38 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.324 38 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.324 38 G C 1.009 175.779 174.900 -0.216 0.000 1.195 38 G CA 0.673 45.678 45.100 -0.158 0.000 0.976 38 G HN 0.540 nan 8.290 nan 0.000 0.546 39 R N 1.231 121.632 120.500 -0.165 0.000 2.297 39 R HA 0.441 4.781 4.340 -0.000 0.000 0.197 39 R C 0.612 176.801 176.300 -0.185 0.000 0.943 39 R CA 0.812 56.819 56.100 -0.155 0.000 1.038 39 R CB 0.248 30.506 30.300 -0.070 0.000 0.957 39 R HN 0.394 nan 8.270 nan 0.000 0.484 40 E N 0.396 120.465 120.200 -0.219 0.000 2.214 40 E HA 0.256 4.605 4.350 -0.000 0.000 0.274 40 E C -1.381 175.018 176.600 -0.334 0.000 0.977 40 E CA -0.985 55.330 56.400 -0.142 0.000 0.827 40 E CB 0.658 30.325 29.700 -0.055 0.000 1.130 40 E HN 0.023 nan 8.360 nan 0.000 0.394 41 Y N 2.452 122.730 120.300 -0.036 0.000 2.377 41 Y HA 0.454 5.004 4.550 -0.000 0.000 0.339 41 Y C -0.362 175.439 175.900 -0.166 0.000 1.011 41 Y CA -0.854 57.130 58.100 -0.194 0.000 1.093 41 Y CB 1.368 39.630 38.460 -0.330 0.000 1.201 41 Y HN 0.268 nan 8.280 nan 0.000 0.455 42 L N 4.576 125.757 121.223 -0.070 0.000 2.325 42 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 42 L C -1.311 175.606 176.870 0.079 0.000 1.004 42 L CA -0.553 54.342 54.840 0.092 0.000 0.823 42 L CB 0.986 43.096 42.059 0.084 0.000 1.236 42 L HN 0.512 nan 8.230 nan 0.000 0.415 43 F N 1.699 121.766 119.950 0.194 0.000 2.427 43 F HA 0.317 4.844 4.527 -0.000 0.000 0.346 43 F C 0.867 176.670 175.800 0.004 0.000 1.120 43 F CA -0.521 57.506 58.000 0.044 0.000 1.033 43 F CB 0.767 39.627 39.000 -0.234 0.000 1.126 43 F HN 0.435 nan 8.300 nan 0.000 0.462 44 H N 4.129 123.115 119.070 -0.139 0.000 3.038 44 H HA -0.048 4.508 4.556 -0.000 0.000 0.338 44 H C 1.246 176.509 175.328 -0.109 0.000 1.041 44 H CA 0.840 56.526 56.048 -0.604 0.000 1.394 44 H CB 1.005 30.504 29.762 -0.437 0.000 1.357 44 H HN 0.931 nan 8.280 nan 0.000 0.600 45 E N 1.708 121.483 120.200 -0.708 0.000 2.209 45 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 45 E C 1.378 177.995 176.600 0.028 0.000 0.993 45 E CA 1.408 57.677 56.400 -0.219 0.000 0.819 45 E CB -0.038 29.508 29.700 -0.256 0.000 0.745 45 E HN 0.526 nan 8.360 nan 0.000 0.477 46 S N 0.301 116.107 115.700 0.177 0.000 2.593 46 S HA 0.333 4.803 4.470 -0.000 0.000 0.217 46 S C 0.872 175.652 174.600 0.301 0.000 0.966 46 S CA -0.169 58.190 58.200 0.265 0.000 0.914 46 S CB 0.170 63.566 63.200 0.327 0.000 0.776 46 S HN 0.452 nan 8.310 nan 0.000 0.523 47 A N 1.794 124.855 122.820 0.401 0.000 2.407 47 A HA 0.618 4.937 4.320 -0.000 0.000 0.248 47 A C 0.200 178.113 177.584 0.548 0.000 1.082 47 A CA -0.289 51.992 52.037 0.407 0.000 0.785 47 A CB 0.406 19.608 19.000 0.337 0.000 1.020 47 A HN 1.177 nan 8.150 nan 0.000 0.489 48 V N -0.026 120.129 119.914 0.402 0.000 2.789 48 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 48 V C -0.276 175.998 176.094 0.299 0.000 1.073 48 V CA -1.157 61.359 62.300 0.360 0.000 0.921 48 V CB 1.525 33.463 31.823 0.191 0.000 1.009 48 V HN 0.942 nan 8.190 nan 0.000 0.426 49 K N 2.499 123.049 120.400 0.249 0.000 2.350 49 K HA 0.593 4.913 4.320 -0.000 0.000 0.279 49 K C -0.297 176.285 176.600 -0.030 0.000 1.027 49 K CA -0.046 56.245 56.287 0.006 0.000 0.969 49 K CB 1.430 33.716 32.500 -0.356 0.000 0.954 49 K HN 1.098 nan 8.250 nan 0.000 0.474 50 V N -0.122 119.796 119.914 0.007 0.000 3.158 50 V HA 0.467 4.587 4.120 -0.000 0.000 0.315 50 V C -0.875 175.193 176.094 -0.044 0.000 1.148 50 V CA -1.053 61.247 62.300 -0.000 0.000 1.042 50 V CB 1.859 33.722 31.823 0.067 0.000 1.101 50 V HN 0.627 nan 8.190 nan 0.000 0.448 51 D N 1.432 121.809 120.400 -0.039 0.000 2.313 51 D HA 0.450 5.090 4.640 -0.000 0.000 0.239 51 D C 0.961 177.259 176.300 -0.004 0.000 1.142 51 D CA -0.037 53.944 54.000 -0.032 0.000 0.847 51 D CB 1.779 42.558 40.800 -0.035 0.000 1.082 51 D HN 0.572 nan 8.370 nan 0.000 0.480 52 L N 1.790 123.025 121.223 0.019 0.000 2.217 52 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 52 L C 0.410 177.287 176.870 0.011 0.000 1.107 52 L CA 0.838 55.697 54.840 0.033 0.000 0.783 52 L CB -0.179 41.918 42.059 0.064 0.000 0.919 52 L HN 0.168 nan 8.230 nan 0.000 0.442 53 N N -0.654 118.050 118.700 0.006 0.000 2.319 53 N HA 0.362 5.102 4.740 -0.000 0.000 0.305 53 N C -0.628 174.879 175.510 -0.004 0.000 1.103 53 N CA -0.783 52.268 53.050 0.003 0.000 0.815 53 N CB 1.336 39.828 38.487 0.010 0.000 1.288 53 N HN -0.040 nan 8.380 nan 0.000 0.493 54 R N 1.281 121.778 120.500 -0.006 0.000 2.734 54 R HA 0.186 4.526 4.340 -0.000 0.000 0.266 54 R C -1.646 174.652 176.300 -0.004 0.000 1.044 54 R CA -0.872 55.224 56.100 -0.008 0.000 1.128 54 R CB -0.188 30.107 30.300 -0.008 0.000 1.010 54 R HN 0.488 nan 8.270 nan 0.000 0.461 55 P HA 0.000 nan 4.420 nan 0.000 0.216 55 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 55 P CB 0.000 31.699 31.700 -0.002 0.000 0.726