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 1jmb_1_C DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 1 D CB 0.000 40.832 40.800 0.053 0.000 0.688 2 Y N 1.417 121.723 120.300 0.011 0.000 2.314 2 Y HA 0.233 4.783 4.550 0.000 0.000 0.293 2 Y C 2.276 178.185 175.900 0.015 0.000 1.129 2 Y CA 0.626 58.732 58.100 0.011 0.000 1.201 2 Y CB -0.659 37.806 38.460 0.009 0.000 0.999 2 Y HN -0.071 nan 8.280 nan 0.000 0.541 3 L N 0.413 121.224 121.223 -0.686 0.000 2.095 3 L HA -0.039 4.301 4.340 0.000 0.000 0.204 3 L C 2.607 179.362 176.870 -0.193 0.000 1.080 3 L CA 1.007 55.572 54.840 -0.459 0.000 0.759 3 L CB -0.452 41.276 42.059 -0.552 0.000 0.914 3 L HN 0.139 nan 8.230 nan 0.000 0.439 4 R N -0.176 120.233 120.500 -0.151 0.000 2.189 4 R HA -0.108 4.232 4.340 0.000 0.000 0.223 4 R C 1.914 178.192 176.300 -0.036 0.000 1.092 4 R CA 0.699 56.756 56.100 -0.071 0.000 0.989 4 R CB -0.091 30.174 30.300 -0.058 0.000 0.876 4 R HN 0.356 nan 8.270 nan 0.000 0.457 5 E N 0.399 120.580 120.200 -0.031 0.000 2.170 5 E HA -0.045 4.305 4.350 0.000 0.000 0.191 5 E C 1.910 178.514 176.600 0.008 0.000 0.981 5 E CA 0.484 56.885 56.400 0.002 0.000 0.830 5 E CB 0.068 29.783 29.700 0.025 0.000 0.775 5 E HN 0.100 nan 8.360 nan 0.000 0.470 6 L N 0.753 121.976 121.223 -0.000 0.000 2.093 6 L HA -0.098 4.242 4.340 0.000 0.000 0.208 6 L C 2.365 179.245 176.870 0.016 0.000 1.085 6 L CA 1.019 55.868 54.840 0.014 0.000 0.755 6 L CB -1.058 41.004 42.059 0.005 0.000 0.904 6 L HN 0.150 nan 8.230 nan 0.000 0.435 7 L N -0.673 120.551 121.223 0.001 0.000 2.093 7 L HA -0.165 4.175 4.340 0.000 0.000 0.208 7 L C 2.401 179.279 176.870 0.014 0.000 1.085 7 L CA 1.642 56.488 54.840 0.010 0.000 0.755 7 L CB -0.471 41.585 42.059 -0.005 0.000 0.904 7 L HN 0.089 nan 8.230 nan 0.000 0.435 8 K N -0.619 119.786 120.400 0.009 0.000 2.097 8 K HA -0.107 4.213 4.320 0.000 0.000 0.206 8 K C 2.055 178.667 176.600 0.019 0.000 1.049 8 K CA 1.665 57.959 56.287 0.011 0.000 0.933 8 K CB -0.228 32.276 32.500 0.008 0.000 0.717 8 K HN 0.343 nan 8.250 nan 0.000 0.442 9 L N 0.818 122.057 121.223 0.025 0.000 2.027 9 L HA -0.171 4.170 4.340 0.000 0.000 0.206 9 L C 2.260 179.160 176.870 0.051 0.000 1.074 9 L CA 1.019 55.880 54.840 0.035 0.000 0.745 9 L CB -0.370 41.712 42.059 0.038 0.000 0.898 9 L HN 0.214 nan 8.230 nan 0.000 0.433 10 E N 0.116 120.351 120.200 0.058 0.000 2.097 10 E HA -0.235 4.115 4.350 0.000 0.000 0.196 10 E C 2.227 178.860 176.600 0.055 0.000 1.000 10 E CA 1.084 57.528 56.400 0.073 0.000 0.804 10 E CB -0.344 29.399 29.700 0.072 0.000 0.740 10 E HN 0.259 nan 8.360 nan 0.000 0.454 11 L N 1.426 122.670 121.223 0.034 0.000 2.012 11 L HA -0.194 4.146 4.340 0.000 0.000 0.210 11 L C 2.499 179.385 176.870 0.026 0.000 1.073 11 L CA 1.629 56.483 54.840 0.024 0.000 0.748 11 L CB -1.335 40.732 42.059 0.013 0.000 0.891 11 L HN 0.218 nan 8.230 nan 0.000 0.431 12 Q N -0.908 118.907 119.800 0.024 0.000 2.084 12 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 12 Q C 2.039 178.053 176.000 0.024 0.000 0.978 12 Q CA 1.888 57.701 55.803 0.016 0.000 0.844 12 Q CB 0.063 28.808 28.738 0.011 0.000 0.898 12 Q HN 0.517 nan 8.270 nan 0.000 0.426 13 A N 0.193 123.047 122.820 0.057 0.000 2.119 13 A HA -0.059 4.261 4.320 0.000 0.000 0.217 13 A C 1.843 179.539 177.584 0.186 0.000 1.153 13 A CA 0.539 52.637 52.037 0.101 0.000 0.692 13 A CB -0.316 18.799 19.000 0.193 0.000 0.799 13 A HN 0.408 nan 8.150 nan 0.000 0.458 14 I N -1.124 119.520 120.570 0.122 0.000 2.716 14 I HA -0.115 4.055 4.170 0.000 0.000 0.259 14 I C 2.345 178.516 176.117 0.091 0.000 1.172 14 I CA 1.430 62.803 61.300 0.122 0.000 1.478 14 I CB 0.041 38.069 38.000 0.047 0.000 1.104 14 I HN 0.336 nan 8.210 nan 0.000 0.439 15 K N 0.749 121.179 120.400 0.050 0.000 2.243 15 K HA -0.075 4.245 4.320 0.000 0.000 0.201 15 K C 1.984 178.588 176.600 0.007 0.000 1.051 15 K CA 1.048 57.350 56.287 0.026 0.000 0.970 15 K CB 0.112 32.617 32.500 0.009 0.000 0.755 15 K HN 0.239 nan 8.250 nan 0.000 0.465 16 Q N -0.886 118.899 119.800 -0.025 0.000 2.096 16 Q HA -0.093 4.247 4.340 0.000 0.000 0.197 16 Q C 1.590 177.526 176.000 -0.107 0.000 0.964 16 Q CA 1.397 57.144 55.803 -0.094 0.000 0.838 16 Q CB -0.098 28.552 28.738 -0.147 0.000 0.906 16 Q HN 0.417 nan 8.270 nan 0.000 0.444 17 Y N 0.375 120.675 120.300 -0.000 0.000 2.274 17 Y HA -0.205 4.346 4.550 0.000 0.000 0.290 17 Y C 2.497 178.399 175.900 0.004 0.000 1.145 17 Y CA 1.119 59.220 58.100 0.002 0.000 1.203 17 Y CB 0.048 38.503 38.460 -0.009 0.000 0.984 17 Y HN 0.015 nan 8.280 nan 0.000 0.533 18 R N 0.134 120.722 120.500 0.147 0.000 2.057 18 R HA -0.148 4.192 4.340 0.000 0.000 0.229 18 R C 2.102 178.441 176.300 0.065 0.000 1.136 18 R CA 1.607 57.759 56.100 0.087 0.000 0.952 18 R CB -0.242 30.092 30.300 0.056 0.000 0.848 18 R HN 0.248 nan 8.270 nan 0.000 0.430 19 E N -0.064 120.160 120.200 0.040 0.000 2.136 19 E HA -0.290 4.061 4.350 0.000 0.000 0.202 19 E C 1.832 178.469 176.600 0.062 0.000 1.019 19 E CA 1.920 58.339 56.400 0.031 0.000 0.819 19 E CB -0.153 29.543 29.700 -0.007 0.000 0.739 19 E HN 0.436 nan 8.360 nan 0.000 0.458 20 A N 0.681 123.535 122.820 0.058 0.000 1.877 20 A HA -0.173 4.147 4.320 0.000 0.000 0.216 20 A C 2.172 179.840 177.584 0.140 0.000 1.186 20 A CA 1.009 53.108 52.037 0.102 0.000 0.620 20 A CB -0.644 18.392 19.000 0.061 0.000 0.822 20 A HN 0.258 nan 8.150 nan 0.000 0.443 21 L N -0.491 120.802 121.223 0.116 0.000 2.013 21 L HA -0.252 4.089 4.340 0.000 0.000 0.212 21 L C 2.571 179.483 176.870 0.070 0.000 1.073 21 L CA 2.591 57.481 54.840 0.084 0.000 0.753 21 L CB -0.735 41.363 42.059 0.066 0.000 0.890 21 L HN 0.653 nan 8.230 nan 0.000 0.432 22 E N -1.028 119.220 120.200 0.081 0.000 2.058 22 E HA -0.316 4.034 4.350 0.000 0.000 0.194 22 E C 2.126 178.781 176.600 0.093 0.000 0.997 22 E CA 1.883 58.327 56.400 0.073 0.000 0.801 22 E CB -0.306 29.439 29.700 0.076 0.000 0.746 22 E HN 0.503 nan 8.360 nan 0.000 0.450 23 Y N -0.255 120.048 120.300 0.005 0.000 2.263 23 Y HA -0.071 4.479 4.550 0.000 0.000 0.292 23 Y C 1.491 177.394 175.900 0.004 0.000 1.130 23 Y CA 1.434 59.535 58.100 0.002 0.000 1.179 23 Y CB 0.375 38.834 38.460 -0.001 0.000 0.998 23 Y HN -0.005 nan 8.280 nan 0.000 0.532 24 V N -1.728 118.109 119.914 -0.130 0.000 3.477 24 V HA 0.271 4.391 4.120 0.000 0.000 0.297 24 V C 0.639 176.682 176.094 -0.085 0.000 1.433 24 V CA 0.282 62.464 62.300 -0.196 0.000 1.052 24 V CB 0.162 31.938 31.823 -0.077 0.000 0.895 24 V HN 0.116 nan 8.190 nan 0.000 0.438 25 K N -0.620 119.757 120.400 -0.037 0.000 3.377 25 K HA -0.235 4.085 4.320 0.000 0.000 0.314 25 K C 0.129 176.723 176.600 -0.011 0.000 1.246 25 K CA 0.912 57.185 56.287 -0.023 0.000 0.961 25 K CB -2.480 29.998 32.500 -0.037 0.000 1.233 25 K HN 0.547 nan 8.250 nan 0.000 0.428 26 L N 1.403 122.626 121.223 -0.001 0.000 2.628 26 L HA -0.063 4.277 4.340 0.000 0.000 0.274 26 L C -0.868 176.007 176.870 0.008 0.000 1.209 26 L CA -0.917 53.927 54.840 0.007 0.000 0.930 26 L CB 0.167 42.240 42.059 0.025 0.000 1.183 26 L HN -0.016 nan 8.230 nan 0.000 0.492 27 P HA -0.185 nan 4.420 nan 0.000 0.218 27 P C 1.573 178.865 177.300 -0.012 0.000 1.146 27 P CA 0.685 63.781 63.100 -0.008 0.000 0.813 27 P CB 0.252 31.946 31.700 -0.011 0.000 0.778 28 V N -0.907 119.004 119.914 -0.004 0.000 2.626 28 V HA -0.161 3.959 4.120 0.000 0.000 0.252 28 V C 1.940 178.018 176.094 -0.026 0.000 1.067 28 V CA 1.436 63.728 62.300 -0.012 0.000 1.081 28 V CB -0.996 30.829 31.823 0.005 0.000 0.686 28 V HN -0.048 nan 8.190 nan 0.000 0.468 29 L N 0.476 121.705 121.223 0.009 0.000 2.083 29 L HA 0.002 4.342 4.340 0.000 0.000 0.209 29 L C 2.680 179.519 176.870 -0.052 0.000 1.083 29 L CA 2.297 57.157 54.840 0.032 0.000 0.752 29 L CB -1.695 40.426 42.059 0.103 0.000 0.899 29 L HN 0.409 nan 8.230 nan 0.000 0.433 30 A N -1.382 121.414 122.820 -0.040 0.000 1.897 30 A HA -0.146 4.174 4.320 0.000 0.000 0.215 30 A C 2.373 179.899 177.584 -0.098 0.000 1.181 30 A CA 1.078 53.081 52.037 -0.056 0.000 0.620 30 A CB -0.323 18.657 19.000 -0.034 0.000 0.821 30 A HN 0.180 nan 8.150 nan 0.000 0.443 31 K N -0.005 120.338 120.400 -0.095 0.000 2.147 31 K HA -0.040 4.280 4.320 0.000 0.000 0.205 31 K C 1.781 178.276 176.600 -0.174 0.000 1.049 31 K CA 1.151 57.372 56.287 -0.111 0.000 0.936 31 K CB -0.382 32.072 32.500 -0.078 0.000 0.722 31 K HN 0.585 nan 8.250 nan 0.000 0.446 32 I N 0.774 121.201 120.570 -0.239 0.000 2.163 32 I HA -0.293 3.877 4.170 0.000 0.000 0.240 32 I C 2.366 178.211 176.117 -0.453 0.000 1.081 32 I CA 0.755 61.820 61.300 -0.392 0.000 1.353 32 I CB -0.235 37.390 38.000 -0.626 0.000 1.054 32 I HN 0.093 nan 8.210 nan 0.000 0.407 33 L N 0.466 121.445 121.223 -0.407 0.000 2.103 33 L HA -0.323 4.017 4.340 0.000 0.000 0.215 33 L C 2.516 179.241 176.870 -0.241 0.000 1.080 33 L CA 1.723 56.400 54.840 -0.271 0.000 0.764 33 L CB -0.521 41.456 42.059 -0.136 0.000 0.890 33 L HN 0.366 nan 8.230 nan 0.000 0.435 34 E N -0.431 119.633 120.200 -0.226 0.000 2.106 34 E HA -0.217 4.134 4.350 0.000 0.000 0.192 34 E C 1.720 178.131 176.600 -0.315 0.000 0.984 34 E CA 1.185 57.452 56.400 -0.221 0.000 0.806 34 E CB 0.109 29.707 29.700 -0.169 0.000 0.750 34 E HN 0.489 nan 8.360 nan 0.000 0.458 35 D N 0.586 120.762 120.400 -0.373 0.000 2.117 35 D HA -0.162 4.479 4.640 0.000 0.000 0.197 35 D C 1.807 177.533 176.300 -0.958 0.000 0.987 35 D CA 0.875 54.514 54.000 -0.601 0.000 0.829 35 D CB -0.134 40.373 40.800 -0.488 0.000 0.961 35 D HN 0.162 nan 8.370 nan 0.000 0.460 36 E N 0.896 120.717 120.200 -0.632 0.000 2.077 36 E HA -0.162 4.189 4.350 0.000 0.000 0.193 36 E C 2.040 178.436 176.600 -0.340 0.000 0.989 36 E CA 0.679 56.816 56.400 -0.438 0.000 0.800 36 E CB -0.314 29.283 29.700 -0.170 0.000 0.746 36 E HN 0.446 nan 8.360 nan 0.000 0.452 37 E N 0.785 120.796 120.200 -0.315 0.000 2.150 37 E HA -0.146 4.204 4.350 0.000 0.000 0.193 37 E C 2.041 178.427 176.600 -0.357 0.000 0.985 37 E CA 1.159 57.409 56.400 -0.250 0.000 0.814 37 E CB 0.015 29.604 29.700 -0.185 0.000 0.752 37 E HN 0.211 nan 8.360 nan 0.000 0.466 38 K N -0.115 119.960 120.400 -0.541 0.000 2.296 38 K HA -0.111 4.209 4.320 0.000 0.000 0.200 38 K C 1.278 177.230 176.600 -1.079 0.000 1.048 38 K CA 1.067 56.871 56.287 -0.806 0.000 0.966 38 K CB -0.175 31.768 32.500 -0.928 0.000 0.754 38 K HN 0.347 nan 8.250 nan 0.000 0.466 39 H N 0.991 119.632 119.070 -0.715 0.000 2.293 39 H HA -0.051 4.505 4.556 0.000 0.000 0.300 39 H C 2.267 177.490 175.328 -0.174 0.000 1.082 39 H CA 1.506 57.321 56.048 -0.388 0.000 1.308 39 H CB -0.013 29.650 29.762 -0.165 0.000 1.375 39 H HN 0.063 nan 8.280 nan 0.000 0.495 40 I N 0.942 121.490 120.570 -0.037 0.000 2.118 40 I HA -0.312 3.859 4.170 0.000 0.000 0.241 40 I C 2.536 178.646 176.117 -0.012 0.000 1.070 40 I CA 1.423 62.711 61.300 -0.019 0.000 1.327 40 I CB -0.196 37.775 38.000 -0.048 0.000 1.034 40 I HN 0.360 nan 8.210 nan 0.000 0.405 41 E N 0.085 120.237 120.200 -0.080 0.000 2.086 41 E HA -0.281 4.069 4.350 0.000 0.000 0.205 41 E C 2.030 178.722 176.600 0.154 0.000 1.027 41 E CA 2.143 58.528 56.400 -0.024 0.000 0.830 41 E CB -0.137 29.501 29.700 -0.103 0.000 0.751 41 E HN 0.450 nan 8.360 nan 0.000 0.456 42 W N 0.064 121.383 121.300 0.033 0.000 2.374 42 W HA -0.077 4.583 4.660 0.000 0.000 0.288 42 W C 2.032 178.558 176.519 0.011 0.000 1.218 42 W CA 0.515 57.876 57.345 0.026 0.000 1.245 42 W CB -0.954 28.531 29.460 0.043 0.000 1.126 42 W HN 0.203 nan 8.180 nan 0.000 0.545 43 L N -0.220 121.134 121.223 0.218 0.000 2.095 43 L HA -0.118 4.223 4.340 0.000 0.000 0.204 43 L C 2.392 179.304 176.870 0.070 0.000 1.080 43 L CA 1.640 56.547 54.840 0.113 0.000 0.759 43 L CB -0.878 41.219 42.059 0.063 0.000 0.914 43 L HN -0.077 nan 8.230 nan 0.000 0.439 44 E N -0.426 119.816 120.200 0.070 0.000 2.265 44 E HA -0.197 4.154 4.350 0.000 0.000 0.196 44 E C 1.706 178.338 176.600 0.053 0.000 0.996 44 E CA 1.503 57.930 56.400 0.044 0.000 0.832 44 E CB 0.128 29.846 29.700 0.031 0.000 0.756 44 E HN 0.299 nan 8.360 nan 0.000 0.491 45 T N -0.016 114.590 114.554 0.086 0.000 3.054 45 T HA 0.104 4.455 4.350 0.000 0.000 0.259 45 T C 1.582 176.309 174.700 0.045 0.000 1.092 45 T CA 0.450 62.592 62.100 0.071 0.000 1.121 45 T CB 0.025 68.955 68.868 0.103 0.000 0.912 45 T HN 0.165 nan 8.240 nan 0.000 0.489 46 I N 0.619 121.215 120.570 0.043 0.000 2.500 46 I HA 0.053 4.223 4.170 0.000 0.000 0.252 46 I C 1.610 177.726 176.117 -0.001 0.000 1.142 46 I CA 0.959 62.269 61.300 0.016 0.000 1.451 46 I CB -0.050 37.955 38.000 0.008 0.000 1.093 46 I HN 0.157 nan 8.210 nan 0.000 0.430 47 L N 0.745 121.967 121.223 -0.001 0.000 2.610 47 L HA 0.183 4.523 4.340 0.000 0.000 0.232 47 L C 1.219 178.087 176.870 -0.003 0.000 1.149 47 L CA -0.070 54.761 54.840 -0.016 0.000 0.872 47 L CB -1.197 40.849 42.059 -0.021 0.000 0.992 47 L HN 0.409 nan 8.230 nan 0.000 0.447 48 G N 0.000 108.804 108.800 0.007 0.000 5.446 48 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 48 G CA 0.000 45.106 45.100 0.010 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925