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_B DATA FIRST_RESID 1 DATA SEQUENCE MYLTLQEWNA RQRRPRSLET VRRWVRESRI FPPPVKDGRE YLFHESAVKV DATA SEQUENCE DL 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 0.000 176.127 176.300 -0.288 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 2 Y N 3.551 123.874 120.300 0.038 0.000 2.457 2 Y HA 0.808 5.356 4.550 -0.003 0.000 0.333 2 Y C -0.224 175.729 175.900 0.090 0.000 1.119 2 Y CA -0.508 57.639 58.100 0.079 0.000 1.143 2 Y CB 1.733 40.258 38.460 0.109 0.000 1.230 2 Y HN 0.601 nan 8.280 nan 0.000 0.469 3 L N 1.060 122.451 121.223 0.280 0.000 2.333 3 L HA 0.564 4.902 4.340 -0.003 0.000 0.263 3 L C 0.015 177.037 176.870 0.253 0.000 1.014 3 L CA -1.252 53.719 54.840 0.220 0.000 0.820 3 L CB 2.365 44.545 42.059 0.202 0.000 1.352 3 L HN 0.711 nan 8.230 nan 0.000 0.421 4 T N -1.703 112.953 114.554 0.170 0.000 2.802 4 T HA 0.129 4.477 4.350 -0.003 0.000 0.305 4 T C 1.107 175.851 174.700 0.074 0.000 1.053 4 T CA -0.402 61.793 62.100 0.158 0.000 1.058 4 T CB 1.015 69.943 68.868 0.100 0.000 0.988 4 T HN 0.625 nan 8.240 nan 0.000 0.539 5 L N 0.512 121.770 121.223 0.058 0.000 2.013 5 L HA -0.174 4.164 4.340 -0.003 0.000 0.212 5 L C 3.090 179.887 176.870 -0.121 0.000 1.073 5 L CA 1.948 56.648 54.840 -0.233 0.000 0.753 5 L CB -0.535 41.578 42.059 0.089 0.000 0.890 5 L HN 0.967 nan 8.230 nan 0.000 0.432 6 Q N -0.321 119.472 119.800 -0.012 0.000 2.050 6 Q HA -0.273 4.065 4.340 -0.003 0.000 0.202 6 Q C 1.991 177.986 176.000 -0.008 0.000 0.980 6 Q CA 2.258 58.059 55.803 -0.004 0.000 0.840 6 Q CB -0.110 28.633 28.738 0.008 0.000 0.898 6 Q HN 0.657 nan 8.270 nan 0.000 0.424 7 E N -0.468 119.738 120.200 0.009 0.000 2.072 7 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 7 E C 1.547 178.147 176.600 0.000 0.000 0.985 7 E CA 1.162 57.567 56.400 0.008 0.000 0.801 7 E CB -0.359 29.363 29.700 0.036 0.000 0.750 7 E HN 0.503 nan 8.360 nan 0.000 0.452 8 W N 2.731 123.909 121.300 -0.203 0.000 2.333 8 W HA -0.229 4.431 4.660 -0.001 0.000 0.316 8 W C 2.003 178.408 176.519 -0.189 0.000 1.215 8 W CA 2.028 59.229 57.345 -0.240 0.000 1.278 8 W CB -0.397 28.733 29.460 -0.550 0.000 1.154 8 W HN -0.013 nan 8.180 nan 0.000 0.486 9 N N 0.243 118.914 118.700 -0.048 0.000 2.104 9 N HA -0.237 4.501 4.740 -0.003 0.000 0.190 9 N C 1.789 177.156 175.510 -0.238 0.000 1.024 9 N CA 1.838 54.790 53.050 -0.163 0.000 0.853 9 N CB -0.445 38.048 38.487 0.010 0.000 1.008 9 N HN 0.245 nan 8.380 nan 0.000 0.424 10 A N 1.022 123.750 122.820 -0.154 0.000 2.019 10 A HA -0.064 4.254 4.320 -0.003 0.000 0.219 10 A C 2.049 179.537 177.584 -0.160 0.000 1.164 10 A CA 0.906 52.868 52.037 -0.125 0.000 0.644 10 A CB -0.222 18.732 19.000 -0.076 0.000 0.805 10 A HN 0.378 nan 8.150 nan 0.000 0.449 11 R N -0.784 119.578 120.500 -0.230 0.000 2.334 11 R HA 0.115 4.453 4.340 -0.003 0.000 0.216 11 R C -0.050 176.071 176.300 -0.298 0.000 0.905 11 R CA -0.159 55.806 56.100 -0.225 0.000 1.064 11 R CB 0.150 30.330 30.300 -0.200 0.000 1.046 11 R HN 0.424 nan 8.270 nan 0.000 0.508 12 Q N 0.762 120.314 119.800 -0.414 0.000 2.417 12 Q HA 0.014 4.352 4.340 -0.003 0.000 0.241 12 Q C 0.922 176.798 176.000 -0.208 0.000 1.008 12 Q CA 0.178 55.739 55.803 -0.403 0.000 0.901 12 Q CB 0.899 29.320 28.738 -0.529 0.000 1.259 12 Q HN -0.036 nan 8.270 nan 0.000 0.489 13 R N 1.219 121.628 120.500 -0.151 0.000 2.091 13 R HA -0.163 4.175 4.340 -0.003 0.000 0.238 13 R C 0.291 176.555 176.300 -0.059 0.000 1.136 13 R CA 1.633 57.682 56.100 -0.085 0.000 0.959 13 R CB 0.229 30.493 30.300 -0.060 0.000 0.856 13 R HN 0.235 nan 8.270 nan 0.000 0.437 14 R N 0.479 120.953 120.500 -0.044 0.000 2.443 14 R HA 0.375 4.713 4.340 -0.003 0.000 0.287 14 R C -2.694 173.613 176.300 0.011 0.000 1.425 14 R CA -2.941 53.159 56.100 -0.001 0.000 1.300 14 R CB 0.684 31.008 30.300 0.039 0.000 1.129 14 R HN 0.047 nan 8.270 nan 0.000 0.577 15 P HA 0.139 nan 4.420 nan 0.000 0.266 15 P C -0.490 176.806 177.300 -0.005 0.000 1.195 15 P CA -0.047 63.029 63.100 -0.041 0.000 0.768 15 P CB 0.633 32.295 31.700 -0.064 0.000 0.838 16 R N 0.555 121.038 120.500 -0.028 0.000 3.018 16 R HA 0.497 4.835 4.340 -0.003 0.000 0.243 16 R C 0.102 176.339 176.300 -0.104 0.000 1.315 16 R CA -0.821 55.238 56.100 -0.068 0.000 1.039 16 R CB 0.614 30.823 30.300 -0.151 0.000 1.315 16 R HN 0.565 nan 8.270 nan 0.000 0.492 17 S N -0.035 115.593 115.700 -0.121 0.000 2.579 17 S HA 0.111 4.579 4.470 -0.003 0.000 0.275 17 S C 1.670 176.188 174.600 -0.136 0.000 1.345 17 S CA -0.497 57.640 58.200 -0.105 0.000 1.031 17 S CB 0.339 63.488 63.200 -0.085 0.000 0.892 17 S HN 0.521 nan 8.310 nan 0.000 0.529 18 L N 0.602 121.773 121.223 -0.086 0.000 2.131 18 L HA -0.089 4.249 4.340 -0.003 0.000 0.210 18 L C 2.732 179.549 176.870 -0.088 0.000 1.092 18 L CA 1.235 56.032 54.840 -0.071 0.000 0.759 18 L CB -0.679 41.364 42.059 -0.026 0.000 0.903 18 L HN 0.681 nan 8.230 nan 0.000 0.435 19 E N -0.045 120.104 120.200 -0.086 0.000 2.077 19 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 19 E C 2.206 178.712 176.600 -0.157 0.000 0.989 19 E CA 1.622 57.973 56.400 -0.082 0.000 0.800 19 E CB -0.421 29.244 29.700 -0.060 0.000 0.746 19 E HN 0.376 nan 8.360 nan 0.000 0.452 20 T N 0.994 115.398 114.554 -0.250 0.000 2.708 20 T HA -0.111 4.237 4.350 -0.003 0.000 0.266 20 T C 2.088 176.317 174.700 -0.784 0.000 1.037 20 T CA 1.500 63.326 62.100 -0.457 0.000 1.146 20 T CB -0.246 68.328 68.868 -0.492 0.000 0.865 20 T HN -0.023 nan 8.240 nan 0.000 0.435 21 V N 1.333 120.843 119.914 -0.674 0.000 2.343 21 V HA -0.177 3.941 4.120 -0.003 0.000 0.247 21 V C 2.553 178.563 176.094 -0.140 0.000 1.051 21 V CA 1.668 63.671 62.300 -0.495 0.000 1.036 21 V CB -0.596 31.141 31.823 -0.144 0.000 0.654 21 V HN 0.372 nan 8.190 nan 0.000 0.451 22 R N -0.221 120.230 120.500 -0.082 0.000 2.096 22 R HA -0.121 4.217 4.340 -0.003 0.000 0.235 22 R C 2.543 178.848 176.300 0.008 0.000 1.127 22 R CA 1.417 57.526 56.100 0.016 0.000 0.968 22 R CB -0.349 29.990 30.300 0.065 0.000 0.861 22 R HN 0.484 nan 8.270 nan 0.000 0.440 23 R N -0.498 119.981 120.500 -0.036 0.000 2.081 23 R HA -0.156 4.182 4.340 -0.003 0.000 0.235 23 R C 1.907 178.296 176.300 0.149 0.000 1.131 23 R CA 1.443 57.561 56.100 0.031 0.000 0.960 23 R CB -0.202 30.102 30.300 0.008 0.000 0.856 23 R HN 0.281 nan 8.270 nan 0.000 0.436 24 W N 0.227 121.540 121.300 0.022 0.000 2.358 24 W HA -0.090 4.567 4.660 -0.004 0.000 0.303 24 W C 2.106 178.590 176.519 -0.059 0.000 1.208 24 W CA 0.298 57.648 57.345 0.010 0.000 1.274 24 W CB -1.074 28.419 29.460 0.054 0.000 1.138 24 W HN -0.119 nan 8.180 nan 0.000 0.515 25 V N 0.833 120.806 119.914 0.099 0.000 2.295 25 V HA -0.291 3.827 4.120 -0.003 0.000 0.246 25 V C 2.424 178.465 176.094 -0.089 0.000 1.049 25 V CA 2.011 64.217 62.300 -0.157 0.000 1.024 25 V CB -0.841 30.676 31.823 -0.509 0.000 0.648 25 V HN 0.097 nan 8.190 nan 0.000 0.447 26 R N 0.043 120.538 120.500 -0.009 0.000 2.127 26 R HA -0.187 4.151 4.340 -0.003 0.000 0.238 26 R C 2.026 178.348 176.300 0.038 0.000 1.134 26 R CA 1.667 57.787 56.100 0.034 0.000 0.975 26 R CB -0.260 30.076 30.300 0.060 0.000 0.865 26 R HN 0.632 nan 8.270 nan 0.000 0.447 27 E N 0.010 120.245 120.200 0.060 0.000 2.478 27 E HA 0.074 4.422 4.350 -0.003 0.000 0.194 27 E C -0.213 176.407 176.600 0.033 0.000 1.045 27 E CA -0.067 56.369 56.400 0.059 0.000 0.868 27 E CB 0.470 30.227 29.700 0.095 0.000 0.885 27 E HN 0.028 nan 8.360 nan 0.000 0.505 28 S N 0.541 116.249 115.700 0.013 0.000 3.697 28 S HA -0.201 4.267 4.470 -0.003 0.000 0.388 28 S C 0.580 175.179 174.600 -0.002 0.000 0.941 28 S CA 0.352 58.546 58.200 -0.011 0.000 1.247 28 S CB -0.958 62.238 63.200 -0.006 0.000 0.904 28 S HN 0.373 nan 8.310 nan 0.000 0.518 29 R N 0.012 120.513 120.500 0.001 0.000 2.393 29 R HA 0.251 4.589 4.340 -0.003 0.000 0.244 29 R C 0.132 176.407 176.300 -0.042 0.000 0.920 29 R CA 0.110 56.184 56.100 -0.042 0.000 1.076 29 R CB 0.363 30.596 30.300 -0.111 0.000 1.119 29 R HN 0.324 nan 8.270 nan 0.000 0.524 30 I N 0.705 121.260 120.570 -0.025 0.000 2.406 30 I HA 0.280 4.448 4.170 -0.003 0.000 0.290 30 I C -0.778 175.342 176.117 0.005 0.000 0.999 30 I CA -1.094 60.183 61.300 -0.038 0.000 1.124 30 I CB 1.289 39.159 38.000 -0.216 0.000 1.289 30 I HN -0.113 nan 8.210 nan 0.000 0.441 31 F N 9.013 128.927 119.950 -0.059 0.000 2.518 31 F HA 0.658 5.183 4.527 -0.004 0.000 0.323 31 F C -2.444 173.354 175.800 -0.004 0.000 1.129 31 F CA -2.055 55.918 58.000 -0.045 0.000 0.920 31 F CB 2.045 41.031 39.000 -0.025 0.000 1.160 31 F HN 0.232 nan 8.300 nan 0.000 0.440 32 P HA 0.254 nan 4.420 nan 0.000 0.274 32 P C -2.853 174.168 177.300 -0.464 0.000 1.237 32 P CA -1.602 60.881 63.100 -1.029 0.000 0.793 32 P CB 0.184 31.397 31.700 -0.812 0.000 0.977 33 P HA 0.238 nan 4.420 nan 0.000 0.271 33 P C -2.386 174.703 177.300 -0.352 0.000 1.216 33 P CA -1.348 61.568 63.100 -0.306 0.000 0.771 33 P CB -1.088 30.503 31.700 -0.182 0.000 0.864 34 P HA 0.061 nan 4.420 nan 0.000 0.269 34 P C -0.339 176.866 177.300 -0.157 0.000 1.215 34 P CA 0.019 62.818 63.100 -0.501 0.000 0.780 34 P CB 0.328 31.394 31.700 -1.057 0.000 0.898 35 V N 2.766 122.666 119.914 -0.022 0.000 2.465 35 V HA 0.168 4.286 4.120 -0.003 0.000 0.279 35 V C 0.643 176.805 176.094 0.114 0.000 1.045 35 V CA -0.318 61.993 62.300 0.018 0.000 0.938 35 V CB 0.879 32.668 31.823 -0.057 0.000 0.986 35 V HN 0.434 nan 8.190 nan 0.000 0.467 36 K N 3.577 124.017 120.400 0.067 0.000 2.267 36 K HA 0.248 4.567 4.320 -0.003 0.000 0.282 36 K C -0.661 175.875 176.600 -0.106 0.000 1.078 36 K CA -0.393 55.824 56.287 -0.117 0.000 0.903 36 K CB 0.399 32.749 32.500 -0.251 0.000 1.111 36 K HN 0.676 nan 8.250 nan 0.000 0.475 37 D N 4.412 124.750 120.400 -0.103 0.000 2.485 37 D HA 0.311 4.949 4.640 -0.003 0.000 0.229 37 D C 0.680 176.928 176.300 -0.086 0.000 1.101 37 D CA 0.661 54.612 54.000 -0.081 0.000 0.906 37 D CB 0.521 41.283 40.800 -0.063 0.000 1.019 37 D HN 0.780 nan 8.370 nan 0.000 0.516 38 G N 5.033 113.781 108.800 -0.087 0.000 2.557 38 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.292 38 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.292 38 G C 0.933 175.769 174.900 -0.106 0.000 1.162 38 G CA 0.449 45.502 45.100 -0.079 0.000 0.964 38 G HN 0.639 nan 8.290 nan 0.000 0.541 39 R N 1.865 122.310 120.500 -0.091 0.000 2.317 39 R HA 0.386 4.724 4.340 -0.003 0.000 0.208 39 R C 0.828 177.044 176.300 -0.140 0.000 0.914 39 R CA 1.147 57.184 56.100 -0.106 0.000 1.060 39 R CB -0.031 30.231 30.300 -0.063 0.000 1.015 39 R HN 0.798 nan 8.270 nan 0.000 0.498 40 E N 0.202 120.320 120.200 -0.137 0.000 2.312 40 E HA 0.224 4.573 4.350 -0.003 0.000 0.267 40 E C -1.426 175.099 176.600 -0.124 0.000 0.894 40 E CA -1.134 55.207 56.400 -0.099 0.000 0.773 40 E CB 1.012 30.714 29.700 0.004 0.000 1.241 40 E HN 0.059 nan 8.360 nan 0.000 0.432 41 Y N 0.961 121.317 120.300 0.093 0.000 2.307 41 Y HA 0.346 4.894 4.550 -0.003 0.000 0.324 41 Y C 0.009 176.019 175.900 0.184 0.000 1.238 41 Y CA -0.680 57.485 58.100 0.109 0.000 1.280 41 Y CB 1.226 39.789 38.460 0.172 0.000 1.248 41 Y HN 0.286 nan 8.280 nan 0.000 0.508 42 L N 3.776 125.192 121.223 0.321 0.000 2.349 42 L HA 0.395 4.733 4.340 -0.003 0.000 0.278 42 L C -1.296 175.809 176.870 0.392 0.000 0.996 42 L CA -0.564 54.482 54.840 0.343 0.000 0.825 42 L CB 0.948 43.104 42.059 0.161 0.000 1.243 42 L HN 0.469 nan 8.230 nan 0.000 0.412 43 F N 1.703 121.764 119.950 0.185 0.000 2.408 43 F HA 0.327 4.853 4.527 -0.001 0.000 0.344 43 F C 0.918 176.770 175.800 0.087 0.000 1.112 43 F CA -0.385 57.631 58.000 0.028 0.000 1.096 43 F CB 0.747 39.606 39.000 -0.236 0.000 1.129 43 F HN 0.409 nan 8.300 nan 0.000 0.486 44 H N 3.098 122.157 119.070 -0.017 0.000 2.871 44 H HA -0.016 4.538 4.556 -0.003 0.000 0.355 44 H C 1.056 176.385 175.328 0.001 0.000 1.092 44 H CA 0.550 56.405 56.048 -0.321 0.000 1.420 44 H CB 0.883 30.437 29.762 -0.346 0.000 1.400 44 H HN 0.803 nan 8.280 nan 0.000 0.604 45 E N 1.529 121.334 120.200 -0.658 0.000 2.147 45 E HA -0.200 4.148 4.350 -0.003 0.000 0.199 45 E C 1.677 178.289 176.600 0.021 0.000 1.005 45 E CA 1.856 58.106 56.400 -0.251 0.000 0.810 45 E CB 0.150 29.602 29.700 -0.413 0.000 0.736 45 E HN 0.631 nan 8.360 nan 0.000 0.460 46 S N -0.547 115.191 115.700 0.063 0.000 2.556 46 S HA 0.329 4.797 4.470 -0.003 0.000 0.216 46 S C 0.602 175.388 174.600 0.309 0.000 0.970 46 S CA -0.110 58.216 58.200 0.210 0.000 0.912 46 S CB 0.581 63.947 63.200 0.277 0.000 0.790 46 S HN 0.242 nan 8.310 nan 0.000 0.504 47 A N 1.931 124.990 122.820 0.399 0.000 2.445 47 A HA 0.589 4.907 4.320 -0.003 0.000 0.242 47 A C 0.315 178.268 177.584 0.615 0.000 1.075 47 A CA -0.090 52.175 52.037 0.380 0.000 0.777 47 A CB 0.176 19.280 19.000 0.174 0.000 1.013 47 A HN 1.214 nan 8.150 nan 0.000 0.493 48 V N -0.329 119.860 119.914 0.457 0.000 3.007 48 V HA 0.607 4.725 4.120 -0.003 0.000 0.311 48 V C -0.255 176.043 176.094 0.341 0.000 1.120 48 V CA -1.228 61.345 62.300 0.454 0.000 0.980 48 V CB 1.621 33.598 31.823 0.256 0.000 1.033 48 V HN 0.958 nan 8.190 nan 0.000 0.429 49 K N 1.706 122.277 120.400 0.285 0.000 2.350 49 K HA 0.606 4.924 4.320 -0.003 0.000 0.279 49 K C -1.153 175.413 176.600 -0.056 0.000 1.027 49 K CA -0.147 56.134 56.287 -0.010 0.000 0.969 49 K CB 1.381 33.662 32.500 -0.365 0.000 0.954 49 K HN 0.698 nan 8.250 nan 0.000 0.474 50 V N 3.315 123.172 119.914 -0.095 0.000 2.914 50 V HA 0.160 4.278 4.120 -0.003 0.000 0.314 50 V C -0.733 175.293 176.094 -0.113 0.000 1.084 50 V CA -0.953 61.304 62.300 -0.071 0.000 0.963 50 V CB 2.194 34.002 31.823 -0.025 0.000 1.025 50 V HN 0.846 nan 8.190 nan 0.000 0.432 51 D N 2.416 122.761 120.400 -0.092 0.000 2.341 51 D HA 0.426 5.064 4.640 -0.003 0.000 0.245 51 D C 0.017 176.278 176.300 -0.065 0.000 1.106 51 D CA 0.127 54.078 54.000 -0.082 0.000 0.905 51 D CB 1.300 42.063 40.800 -0.063 0.000 1.202 51 D HN 0.256 nan 8.370 nan 0.000 0.426 52 L N 0.000 121.191 121.223 -0.053 0.000 2.949 52 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 52 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 52 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 52 L HN 0.000 nan 8.230 nan 0.000 0.502