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 3bc1_1_B DATA FIRST_RESID 5 DATA SEQUENCE GSPEFEEQEA IMKVLQRDAA LKRAEEERVR HLPEKIKDDQ QLKNMSGQWF DATA SEQUENCE YE 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 5 G C 0.000 174.997 174.900 0.162 0.000 0.946 5 G CA 0.000 45.222 45.100 0.203 0.000 0.502 6 S N 0.181 115.974 115.700 0.155 0.000 2.589 6 S HA 0.415 4.887 4.470 0.003 0.000 0.265 6 S C -1.340 173.339 174.600 0.132 0.000 1.342 6 S CA -0.258 58.011 58.200 0.115 0.000 1.005 6 S CB 1.680 64.933 63.200 0.088 0.000 0.909 6 S HN 0.272 nan 8.310 nan 0.000 0.555 7 P HA -0.110 nan 4.420 nan 0.000 0.215 7 P C 1.490 178.824 177.300 0.056 0.000 1.157 7 P CA 1.239 64.371 63.100 0.054 0.000 0.868 7 P CB -0.012 31.708 31.700 0.034 0.000 0.788 8 E N -1.606 118.637 120.200 0.071 0.000 2.086 8 E HA -0.251 4.101 4.350 0.003 0.000 0.205 8 E C 1.838 178.501 176.600 0.105 0.000 1.027 8 E CA 1.320 57.765 56.400 0.076 0.000 0.830 8 E CB -0.566 29.184 29.700 0.084 0.000 0.751 8 E HN 0.170 nan 8.360 nan 0.000 0.456 9 F N 1.657 121.607 119.950 0.001 0.000 2.146 9 F HA -0.100 4.427 4.527 0.000 0.000 0.298 9 F C 2.061 177.861 175.800 0.001 0.000 1.096 9 F CA 1.457 59.458 58.000 0.001 0.000 1.275 9 F CB -0.125 38.876 39.000 0.000 0.000 1.008 9 F HN -0.042 nan 8.300 nan 0.000 0.480 10 E N 0.095 120.235 120.200 -0.101 0.000 2.118 10 E HA -0.237 4.114 4.350 0.003 0.000 0.195 10 E C 2.104 178.592 176.600 -0.187 0.000 0.992 10 E CA 1.583 57.869 56.400 -0.189 0.000 0.804 10 E CB -0.222 29.458 29.700 -0.033 0.000 0.741 10 E HN 0.603 nan 8.360 nan 0.000 0.458 11 E N 0.359 120.493 120.200 -0.111 0.000 2.051 11 E HA -0.200 4.152 4.350 0.003 0.000 0.192 11 E C 2.217 178.746 176.600 -0.118 0.000 0.991 11 E CA 0.766 57.115 56.400 -0.086 0.000 0.799 11 E CB 0.016 29.692 29.700 -0.040 0.000 0.748 11 E HN 0.207 nan 8.360 nan 0.000 0.449 12 Q N 0.798 120.508 119.800 -0.151 0.000 2.084 12 Q HA -0.152 4.189 4.340 0.003 0.000 0.202 12 Q C 1.960 177.831 176.000 -0.216 0.000 0.978 12 Q CA 1.101 56.815 55.803 -0.148 0.000 0.844 12 Q CB -0.237 28.438 28.738 -0.105 0.000 0.898 12 Q HN 0.413 nan 8.270 nan 0.000 0.426 13 E N 0.616 120.581 120.200 -0.392 0.000 2.070 13 E HA -0.190 4.162 4.350 0.003 0.000 0.197 13 E C 1.913 178.399 176.600 -0.189 0.000 1.004 13 E CA 1.180 57.365 56.400 -0.358 0.000 0.805 13 E CB -0.080 29.319 29.700 -0.502 0.000 0.744 13 E HN 0.336 nan 8.360 nan 0.000 0.451 14 A N 1.131 123.856 122.820 -0.159 0.000 1.877 14 A HA -0.166 4.156 4.320 0.003 0.000 0.216 14 A C 2.176 179.716 177.584 -0.073 0.000 1.186 14 A CA 1.150 53.129 52.037 -0.096 0.000 0.620 14 A CB -0.584 18.369 19.000 -0.078 0.000 0.822 14 A HN 0.141 nan 8.150 nan 0.000 0.443 15 I N -0.641 119.885 120.570 -0.074 0.000 2.315 15 I HA -0.260 3.911 4.170 0.003 0.000 0.248 15 I C 2.556 178.645 176.117 -0.047 0.000 1.117 15 I CA 0.973 62.243 61.300 -0.051 0.000 1.404 15 I CB -0.331 37.643 38.000 -0.044 0.000 1.071 15 I HN 0.247 nan 8.210 nan 0.000 0.419 16 M N 0.619 120.183 119.600 -0.061 0.000 2.108 16 M HA -0.208 4.273 4.480 0.003 0.000 0.261 16 M C 2.231 178.508 176.300 -0.039 0.000 1.066 16 M CA 1.822 57.094 55.300 -0.048 0.000 1.107 16 M CB -1.037 31.528 32.600 -0.057 0.000 1.356 16 M HN 0.192 nan 8.290 nan 0.000 0.406 17 K N -0.393 119.979 120.400 -0.047 0.000 2.097 17 K HA -0.101 4.221 4.320 0.003 0.000 0.206 17 K C 2.022 178.606 176.600 -0.026 0.000 1.049 17 K CA 1.134 57.401 56.287 -0.035 0.000 0.933 17 K CB -0.262 32.214 32.500 -0.039 0.000 0.717 17 K HN 0.148 nan 8.250 nan 0.000 0.442 18 V N 1.899 121.796 119.914 -0.028 0.000 2.295 18 V HA -0.231 3.890 4.120 0.003 0.000 0.246 18 V C 2.199 178.284 176.094 -0.016 0.000 1.049 18 V CA 1.592 63.880 62.300 -0.021 0.000 1.024 18 V CB -0.425 31.385 31.823 -0.021 0.000 0.648 18 V HN 0.281 nan 8.190 nan 0.000 0.447 19 L N -0.618 120.595 121.223 -0.017 0.000 2.131 19 L HA -0.245 4.097 4.340 0.003 0.000 0.210 19 L C 2.643 179.507 176.870 -0.009 0.000 1.092 19 L CA 1.556 56.389 54.840 -0.011 0.000 0.759 19 L CB -0.579 41.473 42.059 -0.011 0.000 0.903 19 L HN 0.390 nan 8.230 nan 0.000 0.435 20 Q N -0.328 119.464 119.800 -0.012 0.000 2.079 20 Q HA -0.167 4.174 4.340 0.003 0.000 0.200 20 Q C 2.363 178.358 176.000 -0.008 0.000 0.974 20 Q CA 1.324 57.121 55.803 -0.009 0.000 0.840 20 Q CB -0.020 28.711 28.738 -0.011 0.000 0.898 20 Q HN 0.401 nan 8.270 nan 0.000 0.430 21 R N 0.370 120.864 120.500 -0.010 0.000 2.081 21 R HA -0.158 4.184 4.340 0.003 0.000 0.235 21 R C 1.878 178.174 176.300 -0.007 0.000 1.131 21 R CA 1.541 57.636 56.100 -0.009 0.000 0.960 21 R CB -0.201 30.093 30.300 -0.011 0.000 0.856 21 R HN 0.256 nan 8.270 nan 0.000 0.436 22 D N 0.417 120.813 120.400 -0.007 0.000 2.117 22 D HA -0.124 4.518 4.640 0.003 0.000 0.197 22 D C 1.786 178.084 176.300 -0.002 0.000 0.987 22 D CA 1.486 55.484 54.000 -0.004 0.000 0.829 22 D CB -0.002 40.797 40.800 -0.003 0.000 0.961 22 D HN 0.230 nan 8.370 nan 0.000 0.460 23 A N 0.459 123.277 122.820 -0.002 0.000 1.902 23 A HA 0.021 4.343 4.320 0.003 0.000 0.217 23 A C 2.388 179.971 177.584 -0.002 0.000 1.181 23 A CA 2.248 54.285 52.037 -0.001 0.000 0.623 23 A CB -1.088 17.910 19.000 -0.002 0.000 0.818 23 A HN 0.326 nan 8.150 nan 0.000 0.443 24 A N -0.564 122.253 122.820 -0.004 0.000 1.902 24 A HA -0.021 4.301 4.320 0.003 0.000 0.217 24 A C 2.130 179.710 177.584 -0.006 0.000 1.181 24 A CA 1.726 53.760 52.037 -0.005 0.000 0.623 24 A CB -0.605 18.391 19.000 -0.006 0.000 0.818 24 A HN 0.706 nan 8.150 nan 0.000 0.443 25 L N -0.223 120.997 121.223 -0.005 0.000 2.046 25 L HA -0.114 4.228 4.340 0.003 0.000 0.208 25 L C 2.159 179.028 176.870 -0.002 0.000 1.077 25 L CA 2.296 57.133 54.840 -0.005 0.000 0.747 25 L CB -0.593 41.464 42.059 -0.005 0.000 0.896 25 L HN 0.336 nan 8.230 nan 0.000 0.432 26 K N -1.038 119.363 120.400 0.001 0.000 2.063 26 K HA -0.134 4.187 4.320 0.003 0.000 0.208 26 K C 2.189 178.790 176.600 0.003 0.000 1.048 26 K CA 1.271 57.561 56.287 0.006 0.000 0.928 26 K CB -0.131 32.374 32.500 0.008 0.000 0.713 26 K HN 0.194 nan 8.250 nan 0.000 0.442 27 R N 0.244 120.743 120.500 -0.001 0.000 2.081 27 R HA -0.055 4.287 4.340 0.003 0.000 0.235 27 R C 2.294 178.589 176.300 -0.009 0.000 1.131 27 R CA 1.431 57.530 56.100 -0.003 0.000 0.960 27 R CB -0.750 29.548 30.300 -0.004 0.000 0.856 27 R HN 0.234 nan 8.270 nan 0.000 0.436 28 A N 1.270 124.082 122.820 -0.013 0.000 1.883 28 A HA -0.231 4.090 4.320 0.003 0.000 0.217 28 A C 2.161 179.731 177.584 -0.024 0.000 1.186 28 A CA 1.864 53.887 52.037 -0.024 0.000 0.624 28 A CB -0.407 18.580 19.000 -0.022 0.000 0.822 28 A HN 0.322 nan 8.150 nan 0.000 0.444 29 E N 0.400 120.594 120.200 -0.009 0.000 2.077 29 E HA -0.197 4.155 4.350 0.003 0.000 0.193 29 E C 1.787 178.391 176.600 0.008 0.000 0.989 29 E CA 1.946 58.347 56.400 0.002 0.000 0.800 29 E CB -0.393 29.314 29.700 0.012 0.000 0.746 29 E HN 0.703 nan 8.360 nan 0.000 0.452 30 E N -0.222 119.983 120.200 0.009 0.000 2.110 30 E HA -0.215 4.136 4.350 0.003 0.000 0.193 30 E C 1.954 178.565 176.600 0.019 0.000 0.988 30 E CA 1.311 57.721 56.400 0.017 0.000 0.804 30 E CB -0.110 29.598 29.700 0.013 0.000 0.745 30 E HN 0.235 nan 8.360 nan 0.000 0.458 31 E N 1.035 121.231 120.200 -0.007 0.000 2.150 31 E HA -0.152 4.199 4.350 0.003 0.000 0.193 31 E C 1.912 178.459 176.600 -0.090 0.000 0.985 31 E CA 0.974 57.352 56.400 -0.035 0.000 0.814 31 E CB 0.019 29.669 29.700 -0.084 0.000 0.752 31 E HN 0.074 nan 8.360 nan 0.000 0.466 32 R N -0.306 120.150 120.500 -0.072 0.000 2.073 32 R HA -0.099 4.243 4.340 0.003 0.000 0.234 32 R C 2.114 178.435 176.300 0.035 0.000 1.134 32 R CA 1.624 57.694 56.100 -0.051 0.000 0.952 32 R CB -0.346 29.938 30.300 -0.026 0.000 0.850 32 R HN 0.155 nan 8.270 nan 0.000 0.433 33 V N 1.312 121.254 119.914 0.047 0.000 2.332 33 V HA -0.248 3.874 4.120 0.003 0.000 0.248 33 V C 2.475 178.626 176.094 0.095 0.000 1.055 33 V CA 1.916 64.258 62.300 0.069 0.000 1.038 33 V CB -0.587 31.273 31.823 0.061 0.000 0.651 33 V HN 0.395 nan 8.190 nan 0.000 0.450 34 R N -0.813 119.758 120.500 0.118 0.000 2.117 34 R HA -0.166 4.176 4.340 0.003 0.000 0.243 34 R C 2.079 178.492 176.300 0.189 0.000 1.143 34 R CA 1.639 57.831 56.100 0.155 0.000 0.968 34 R CB -0.368 30.057 30.300 0.208 0.000 0.863 34 R HN 0.675 nan 8.270 nan 0.000 0.444 35 H N -0.289 118.790 119.070 0.015 0.000 2.539 35 H HA 0.074 4.632 4.556 0.003 0.000 0.267 35 H C 1.973 177.310 175.328 0.015 0.000 0.982 35 H CA -0.022 56.035 56.048 0.013 0.000 1.146 35 H CB 0.331 30.101 29.762 0.012 0.000 1.382 35 H HN 0.158 nan 8.280 nan 0.000 0.577 36 L N 0.932 122.232 121.223 0.128 0.000 2.017 36 L HA -0.121 4.221 4.340 0.003 0.000 0.208 36 L C -0.493 176.408 176.870 0.051 0.000 1.073 36 L CA 1.121 56.009 54.840 0.080 0.000 0.745 36 L CB -1.416 40.685 42.059 0.070 0.000 0.894 36 L HN 0.180 nan 8.230 nan 0.000 0.432 37 P HA -0.206 nan 4.420 nan 0.000 0.218 37 P C 1.133 178.438 177.300 0.007 0.000 1.146 37 P CA 1.290 64.401 63.100 0.019 0.000 0.820 37 P CB -0.040 31.666 31.700 0.009 0.000 0.778 38 E N -0.522 119.680 120.200 0.003 0.000 2.160 38 E HA -0.182 4.169 4.350 0.003 0.000 0.195 38 E C 1.695 178.301 176.600 0.010 0.000 0.991 38 E CA 1.102 57.499 56.400 -0.005 0.000 0.810 38 E CB -0.151 29.542 29.700 -0.013 0.000 0.742 38 E HN 0.384 nan 8.360 nan 0.000 0.466 39 K N -0.121 120.292 120.400 0.022 0.000 2.367 39 K HA 0.216 4.538 4.320 0.003 0.000 0.198 39 K C 0.865 177.476 176.600 0.020 0.000 1.132 39 K CA 0.077 56.378 56.287 0.022 0.000 0.941 39 K CB 0.826 33.343 32.500 0.029 0.000 1.052 39 K HN 0.064 nan 8.250 nan 0.000 0.507 40 I N -0.663 119.921 120.570 0.024 0.000 2.389 40 I HA 0.303 4.475 4.170 0.003 0.000 0.288 40 I C -0.290 175.840 176.117 0.021 0.000 0.999 40 I CA -0.497 60.816 61.300 0.022 0.000 1.129 40 I CB 1.661 39.676 38.000 0.025 0.000 1.288 40 I HN -0.094 nan 8.210 nan 0.000 0.444 41 K N 3.957 124.368 120.400 0.017 0.000 2.402 41 K HA 0.151 4.473 4.320 0.003 0.000 0.204 41 K C -0.099 176.511 176.600 0.017 0.000 1.056 41 K CA -0.207 56.089 56.287 0.016 0.000 1.069 41 K CB 0.414 32.921 32.500 0.011 0.000 0.888 41 K HN 0.681 nan 8.250 nan 0.000 0.546 42 D N 2.755 123.165 120.400 0.017 0.000 2.338 42 D HA -0.048 4.594 4.640 0.003 0.000 0.255 42 D C 0.303 176.618 176.300 0.025 0.000 1.237 42 D CA 0.063 54.074 54.000 0.018 0.000 0.883 42 D CB 1.074 41.883 40.800 0.014 0.000 1.087 42 D HN 0.168 nan 8.370 nan 0.000 0.485 43 D N 3.068 123.484 120.400 0.027 0.000 2.218 43 D HA -0.263 4.379 4.640 0.003 0.000 0.204 43 D C 1.531 177.858 176.300 0.045 0.000 0.976 43 D CA 0.945 54.967 54.000 0.036 0.000 0.853 43 D CB -0.093 40.727 40.800 0.033 0.000 0.939 43 D HN 0.351 nan 8.370 nan 0.000 0.481 44 Q N 0.271 120.094 119.800 0.038 0.000 2.079 44 Q HA -0.107 4.235 4.340 0.003 0.000 0.200 44 Q C 2.192 178.217 176.000 0.042 0.000 0.974 44 Q CA 1.486 57.315 55.803 0.042 0.000 0.840 44 Q CB -0.299 28.455 28.738 0.027 0.000 0.898 44 Q HN 0.388 nan 8.270 nan 0.000 0.430 45 Q N -0.459 119.359 119.800 0.030 0.000 2.124 45 Q HA -0.111 4.230 4.340 0.003 0.000 0.202 45 Q C 2.125 178.155 176.000 0.050 0.000 0.977 45 Q CA 1.309 57.128 55.803 0.028 0.000 0.850 45 Q CB -0.067 28.682 28.738 0.018 0.000 0.901 45 Q HN 0.432 nan 8.270 nan 0.000 0.429 46 L N 0.544 121.801 121.223 0.056 0.000 2.012 46 L HA -0.247 4.095 4.340 0.003 0.000 0.210 46 L C 2.474 179.406 176.870 0.103 0.000 1.073 46 L CA 1.347 56.230 54.840 0.071 0.000 0.748 46 L CB -0.384 41.710 42.059 0.059 0.000 0.891 46 L HN 0.140 nan 8.230 nan 0.000 0.431 47 K N -0.220 120.248 120.400 0.113 0.000 2.103 47 K HA -0.173 4.149 4.320 0.003 0.000 0.207 47 K C 1.901 178.658 176.600 0.262 0.000 1.048 47 K CA 1.489 57.878 56.287 0.169 0.000 0.930 47 K CB -0.218 32.378 32.500 0.160 0.000 0.716 47 K HN 0.333 nan 8.250 nan 0.000 0.444 48 N N 0.837 119.652 118.700 0.192 0.000 2.062 48 N HA -0.090 4.652 4.740 0.003 0.000 0.191 48 N C 1.805 177.455 175.510 0.233 0.000 1.042 48 N CA 1.384 54.540 53.050 0.176 0.000 0.845 48 N CB -0.240 38.234 38.487 -0.022 0.000 1.024 48 N HN 0.136 nan 8.380 nan 0.000 0.424 49 M N 0.539 120.222 119.600 0.139 0.000 2.213 49 M HA -0.084 4.397 4.480 0.003 0.000 0.263 49 M C 1.934 178.323 176.300 0.148 0.000 1.062 49 M CA 1.256 56.628 55.300 0.120 0.000 1.105 49 M CB -0.300 32.346 32.600 0.076 0.000 1.385 49 M HN 0.201 nan 8.290 nan 0.000 0.417 50 S N -0.683 115.115 115.700 0.163 0.000 2.489 50 S HA 0.122 4.594 4.470 0.003 0.000 0.228 50 S C 1.669 176.375 174.600 0.176 0.000 0.995 50 S CA 0.671 58.958 58.200 0.146 0.000 0.934 50 S CB -0.320 62.956 63.200 0.126 0.000 0.771 50 S HN 0.677 nan 8.310 nan 0.000 0.522 51 G N 1.140 110.095 108.800 0.258 0.000 2.176 51 G HA2 -0.392 3.570 3.960 0.003 0.000 0.253 51 G HA3 -0.392 3.570 3.960 0.003 0.000 0.253 51 G C 0.681 175.638 174.900 0.094 0.000 0.979 51 G CA 0.566 45.770 45.100 0.172 0.000 0.641 51 G HN 0.607 nan 8.290 nan 0.000 0.530 52 Q N -0.047 119.884 119.800 0.220 0.000 2.181 52 Q HA -0.127 4.215 4.340 0.003 0.000 0.205 52 Q C 2.434 178.549 176.000 0.193 0.000 0.980 52 Q CA 1.979 57.926 55.803 0.240 0.000 0.862 52 Q CB -0.400 28.448 28.738 0.182 0.000 0.905 52 Q HN 0.964 nan 8.270 nan 0.000 0.429 53 W N -0.161 121.234 121.300 0.157 0.000 2.331 53 W HA -0.245 4.417 4.660 0.004 0.000 0.291 53 W C 1.285 177.872 176.519 0.114 0.000 1.214 53 W CA 0.388 57.802 57.345 0.114 0.000 1.228 53 W CB -1.158 28.355 29.460 0.087 0.000 1.135 53 W HN 0.198 nan 8.180 nan 0.000 0.537 54 F N 1.499 120.685 119.950 -1.274 0.000 2.365 54 F HA -0.076 4.452 4.527 0.002 0.000 0.300 54 F C 1.286 176.581 175.800 -0.842 0.000 1.090 54 F CA 0.727 57.864 58.000 -1.437 0.000 1.408 54 F CB -0.772 37.246 39.000 -1.636 0.000 1.060 54 F HN -0.194 nan 8.300 nan 0.000 0.534 55 Y N 0.726 120.819 120.300 -0.344 0.000 2.524 55 Y HA 0.231 4.782 4.550 0.002 0.000 0.266 55 Y C 0.583 176.390 175.900 -0.155 0.000 1.180 55 Y CA -0.413 57.520 58.100 -0.278 0.000 1.244 55 Y CB -0.858 37.503 38.460 -0.164 0.000 1.125 55 Y HN 0.010 nan 8.280 nan 0.000 0.524 56 E N 0.000 120.195 120.200 -0.009 0.000 2.725 56 E HA 0.000 4.352 4.350 0.003 0.000 0.291 56 E CA 0.000 56.435 56.400 0.058 0.000 0.976 56 E CB 0.000 29.714 29.700 0.023 0.000 0.812 56 E HN 0.000 nan 8.360 nan 0.000 0.440