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 1mbf_1_A DATA FIRST_RESID 38 DATA SEQUENCE LGKTRWTREE DEKLKKLVEQ NGTDDWKVIA NYLPNRTDVQ CQHRWQKVLN DATA SEQUENCE PE 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 38 L HA 0.000 4.347 4.340 0.011 0.000 0.249 38 L C 0.000 176.881 176.870 0.019 0.000 1.165 38 L CA 0.000 54.848 54.840 0.013 0.000 0.813 38 L CB 0.000 42.065 42.059 0.011 0.000 0.961 39 G N 1.411 110.222 108.800 0.019 0.000 2.782 39 G HA2 -0.095 3.880 3.960 0.024 0.000 0.228 39 G HA3 -0.095 3.886 3.960 0.035 0.000 0.228 39 G C -2.070 172.851 174.900 0.035 0.000 1.372 39 G CA -0.811 44.306 45.100 0.028 0.000 0.862 39 G HN 0.064 8.362 8.290 0.014 0.000 0.547 40 K N 0.384 120.814 120.400 0.051 0.000 2.561 40 K HA 0.114 4.462 4.320 0.046 0.000 0.254 40 K C -1.216 175.437 176.600 0.088 0.000 0.942 40 K CA -0.690 55.631 56.287 0.056 0.000 0.818 40 K CB 1.960 34.489 32.500 0.049 0.000 1.306 40 K HN -0.031 8.255 8.250 0.060 0.000 0.435 41 T N -0.446 114.155 114.554 0.079 0.000 3.639 41 T HA -0.400 3.983 4.350 0.055 0.000 0.386 41 T C -0.424 174.383 174.700 0.179 0.000 0.764 41 T CA 1.045 63.204 62.100 0.098 0.000 1.954 41 T CB -1.260 67.674 68.868 0.110 0.000 1.755 41 T HN 0.550 8.823 8.240 0.055 0.000 0.715 42 R N -1.183 119.405 120.500 0.146 0.000 2.756 42 R HA -0.105 4.381 4.340 0.243 0.000 0.264 42 R C -0.476 175.982 176.300 0.263 0.000 1.026 42 R CA 0.539 56.761 56.100 0.202 0.000 1.121 42 R CB 0.485 30.856 30.300 0.119 0.000 0.999 42 R HN -0.114 8.212 8.270 0.094 0.000 0.449 43 W N -0.251 121.061 121.300 0.020 0.000 2.767 43 W HA 0.286 4.960 4.660 0.024 0.000 0.375 43 W C -0.378 176.156 176.519 0.025 0.000 1.461 43 W CA -0.848 56.512 57.345 0.025 0.000 1.415 43 W CB 1.072 30.553 29.460 0.035 0.000 1.581 43 W HN 0.066 8.501 8.180 0.425 0.000 0.672 44 T N -0.825 113.887 114.554 0.263 0.000 2.907 44 T HA 0.282 4.715 4.350 0.140 0.000 0.292 44 T C 0.492 175.308 174.700 0.194 0.000 1.043 44 T CA -1.634 60.562 62.100 0.160 0.000 1.003 44 T CB 1.883 70.793 68.868 0.070 0.000 1.084 44 T HN -0.329 8.087 8.240 0.294 0.000 0.483 45 R N 5.698 126.280 120.500 0.137 0.000 2.105 45 R HA -0.250 4.176 4.340 0.142 0.000 0.239 45 R C 1.924 178.303 176.300 0.132 0.000 1.135 45 R CA 2.972 59.148 56.100 0.127 0.000 0.967 45 R CB -0.187 30.165 30.300 0.086 0.000 0.861 45 R HN 0.607 8.941 8.270 0.107 0.000 0.442 46 E N -0.808 119.457 120.200 0.108 0.000 2.058 46 E HA -0.365 4.035 4.350 0.084 0.000 0.194 46 E C 2.150 178.829 176.600 0.131 0.000 0.997 46 E CA 3.433 59.890 56.400 0.094 0.000 0.801 46 E CB -0.291 29.445 29.700 0.059 0.000 0.746 46 E HN -0.507 7.893 8.360 0.092 0.015 0.450 47 E N -1.090 119.209 120.200 0.166 0.000 2.106 47 E HA -0.277 4.175 4.350 0.171 0.000 0.192 47 E C 2.424 179.277 176.600 0.423 0.000 0.984 47 E CA 3.005 59.551 56.400 0.243 0.000 0.806 47 E CB -0.395 29.382 29.700 0.128 0.000 0.750 47 E HN -0.606 7.841 8.360 0.145 0.000 0.458 48 D N 0.057 120.700 120.400 0.405 0.000 2.084 48 D HA -0.315 4.515 4.640 0.317 0.000 0.194 48 D C 2.388 178.831 176.300 0.238 0.000 0.990 48 D CA 3.721 57.906 54.000 0.308 0.000 0.826 48 D CB -0.465 40.461 40.800 0.209 0.000 0.971 48 D HN 0.059 8.569 8.370 0.355 0.073 0.453 49 E N -0.048 120.264 120.200 0.186 0.000 2.051 49 E HA -0.343 4.096 4.350 0.148 0.000 0.192 49 E C 2.069 178.752 176.600 0.138 0.000 0.991 49 E CA 3.147 59.634 56.400 0.145 0.000 0.799 49 E CB -0.004 29.761 29.700 0.108 0.000 0.748 49 E HN 0.010 8.476 8.360 0.177 0.000 0.449 50 K N -0.573 119.914 120.400 0.145 0.000 2.032 50 K HA -0.334 4.038 4.320 0.087 0.000 0.209 50 K C 2.326 179.011 176.600 0.141 0.000 1.048 50 K CA 3.218 59.580 56.287 0.125 0.000 0.927 50 K CB -0.012 32.565 32.500 0.128 0.000 0.712 50 K HN -0.439 7.905 8.250 0.157 0.000 0.441 51 L N -0.295 121.057 121.223 0.215 0.000 1.994 51 L HA -0.355 4.109 4.340 0.207 0.000 0.208 51 L C 1.154 178.059 176.870 0.059 0.000 1.071 51 L CA 3.534 58.499 54.840 0.207 0.000 0.745 51 L CB -0.256 41.996 42.059 0.320 0.000 0.892 51 L HN 0.268 8.553 8.230 0.275 0.111 0.431 52 K N -1.386 119.084 120.400 0.116 0.000 2.020 52 K HA -0.517 3.698 4.320 -0.175 0.000 0.212 52 K C 2.019 178.590 176.600 -0.047 0.000 1.050 52 K CA 3.683 60.010 56.287 0.066 0.000 0.929 52 K CB -0.333 32.345 32.500 0.297 0.000 0.714 52 K HN 0.120 8.495 8.250 0.208 0.000 0.443 53 K N -0.926 119.486 120.400 0.020 0.000 2.009 53 K HA -0.289 4.034 4.320 0.004 0.000 0.210 53 K C 2.522 179.092 176.600 -0.050 0.000 1.049 53 K CA 3.379 59.665 56.287 -0.002 0.000 0.929 53 K CB -0.315 32.196 32.500 0.018 0.000 0.714 53 K HN -0.246 8.044 8.250 0.067 0.000 0.440 54 L N -1.452 119.749 121.223 -0.037 0.000 2.046 54 L HA -0.398 3.911 4.340 -0.051 0.000 0.208 54 L C 2.349 179.149 176.870 -0.116 0.000 1.077 54 L CA 3.073 57.891 54.840 -0.037 0.000 0.747 54 L CB -0.141 41.959 42.059 0.068 0.000 0.896 54 L HN -0.224 8.008 8.230 0.003 0.000 0.432 55 V N 0.246 120.015 119.914 -0.241 0.000 2.295 55 V HA -0.488 3.375 4.120 -0.428 0.000 0.246 55 V C 2.726 178.605 176.094 -0.359 0.000 1.049 55 V CA 4.276 66.300 62.300 -0.460 0.000 1.024 55 V CB -0.276 30.973 31.823 -0.956 0.000 0.648 55 V HN 0.417 8.473 8.190 -0.222 0.000 0.447 56 E N -2.097 117.943 120.200 -0.266 0.000 2.107 56 E HA -0.293 3.997 4.350 -0.100 0.000 0.191 56 E C 1.949 178.498 176.600 -0.085 0.000 0.982 56 E CA 2.461 58.790 56.400 -0.118 0.000 0.809 56 E CB -0.200 29.483 29.700 -0.027 0.000 0.756 56 E HN -0.185 8.009 8.360 -0.277 0.000 0.459 57 Q N -1.359 118.390 119.800 -0.086 0.000 1.990 57 Q HA -0.215 4.096 4.340 -0.049 0.000 0.200 57 Q C 1.722 177.680 176.000 -0.071 0.000 0.980 57 Q CA 2.417 58.180 55.803 -0.067 0.000 0.832 57 Q CB 0.363 29.060 28.738 -0.068 0.000 0.897 57 Q HN -0.029 8.001 8.270 -0.100 0.179 0.427 58 N N -4.030 114.620 118.700 -0.084 0.000 2.251 58 N HA -0.010 4.698 4.740 -0.054 0.000 0.181 58 N C -0.032 175.415 175.510 -0.106 0.000 1.019 58 N CA 0.998 54.005 53.050 -0.071 0.000 0.862 58 N CB 2.041 40.513 38.487 -0.024 0.000 0.992 58 N HN -0.023 8.300 8.380 -0.095 0.000 0.429 59 G N -1.237 107.464 108.800 -0.166 0.000 2.375 59 G HA2 -0.168 3.710 3.960 -0.162 0.000 0.663 59 G HA3 -0.168 3.701 3.960 -0.152 0.000 0.663 59 G C -1.146 173.550 174.900 -0.340 0.000 1.391 59 G CA -0.626 44.358 45.100 -0.193 0.000 0.949 59 G HN -0.431 7.649 8.290 -0.191 0.096 0.646 60 T N 1.883 116.228 114.554 -0.348 0.000 3.820 60 T HA -0.027 3.755 4.350 -0.947 0.000 0.224 60 T C -0.996 173.376 174.700 -0.546 0.000 0.869 60 T CA 0.358 62.120 62.100 -0.563 0.000 0.932 60 T CB -1.155 67.578 68.868 -0.226 0.000 1.259 60 T HN 0.137 8.250 8.240 -0.211 0.000 0.676 61 D N 1.871 121.964 120.400 -0.512 0.000 2.311 61 D HA 0.039 4.521 4.640 -0.263 0.000 0.284 61 D C -0.865 175.150 176.300 -0.474 0.000 1.182 61 D CA -0.205 53.577 54.000 -0.363 0.000 1.111 61 D CB 1.525 42.191 40.800 -0.223 0.000 1.176 61 D HN -0.503 7.480 8.370 -0.489 0.094 0.539 62 D N 0.036 120.270 120.400 -0.276 0.000 2.451 62 D HA -0.099 4.473 4.640 -0.112 0.000 0.254 62 D C 1.249 177.414 176.300 -0.224 0.000 1.204 62 D CA 1.410 55.300 54.000 -0.184 0.000 0.896 62 D CB 0.280 41.021 40.800 -0.098 0.000 1.136 62 D HN 0.083 8.332 8.370 -0.201 0.000 0.499 63 W N 3.976 125.253 121.300 -0.038 0.000 2.699 63 W HA -0.323 4.306 4.660 -0.052 0.000 0.249 63 W C 1.312 177.788 176.519 -0.071 0.000 1.280 63 W CA 1.659 58.978 57.345 -0.043 0.000 1.345 63 W CB 0.238 29.693 29.460 -0.009 0.000 1.128 63 W HN 0.413 8.657 8.180 0.107 0.000 0.642 64 K N 0.077 120.535 120.400 0.097 0.000 2.025 64 K HA -0.377 3.964 4.320 0.035 0.000 0.207 64 K C 1.426 177.965 176.600 -0.101 0.000 1.049 64 K CA 3.463 59.756 56.287 0.010 0.000 0.933 64 K CB -0.490 32.008 32.500 -0.004 0.000 0.714 64 K HN -0.443 7.803 8.250 0.079 0.051 0.438 65 V N -1.012 118.803 119.914 -0.165 0.000 2.343 65 V HA -0.421 3.491 4.120 -0.347 0.000 0.247 65 V C 2.100 177.806 176.094 -0.647 0.000 1.051 65 V CA 3.725 65.818 62.300 -0.345 0.000 1.036 65 V CB -0.083 31.600 31.823 -0.232 0.000 0.654 65 V HN -0.745 7.373 8.190 -0.120 0.000 0.451 66 I N -1.299 119.072 120.570 -0.331 0.000 2.252 66 I HA -0.561 3.476 4.170 -0.222 0.000 0.245 66 I C 1.607 177.661 176.117 -0.105 0.000 1.102 66 I CA 3.795 64.989 61.300 -0.178 0.000 1.385 66 I CB -0.424 37.617 38.000 0.068 0.000 1.064 66 I HN -0.939 7.158 8.210 -0.189 0.000 0.414 67 A N -0.818 121.992 122.820 -0.017 0.000 1.940 67 A HA -0.312 4.065 4.320 0.095 0.000 0.219 67 A C 2.616 180.166 177.584 -0.057 0.000 1.176 67 A CA 2.871 54.921 52.037 0.021 0.000 0.631 67 A CB -0.535 18.488 19.000 0.037 0.000 0.814 67 A HN 0.375 8.425 8.150 0.023 0.113 0.446 68 N N -1.183 117.397 118.700 -0.201 0.000 2.205 68 N HA -0.245 4.451 4.740 -0.073 0.000 0.186 68 N C 1.278 176.772 175.510 -0.026 0.000 1.015 68 N CA 2.446 55.395 53.050 -0.169 0.000 0.862 68 N CB -0.348 37.972 38.487 -0.277 0.000 0.986 68 N HN -0.317 7.788 8.380 -0.291 0.100 0.429 69 Y N -5.411 114.908 120.300 0.032 0.000 2.516 69 Y HA -0.015 4.545 4.550 0.016 0.000 0.291 69 Y C -0.915 175.005 175.900 0.034 0.000 1.131 69 Y CA -0.415 57.701 58.100 0.026 0.000 1.281 69 Y CB 0.352 38.826 38.460 0.023 0.000 1.013 69 Y HN -0.500 7.395 8.280 -0.427 0.129 0.554 70 L N -1.358 119.961 121.223 0.160 0.000 2.445 70 L HA 0.423 4.819 4.340 0.094 0.000 0.252 70 L C -2.221 174.672 176.870 0.037 0.000 1.105 70 L CA -2.501 52.402 54.840 0.105 0.000 0.943 70 L CB 0.987 43.138 42.059 0.153 0.000 1.277 70 L HN -0.646 7.476 8.230 0.109 0.173 0.465 71 P HA -0.047 4.370 4.420 -0.004 0.000 0.267 71 P C 0.722 177.993 177.300 -0.048 0.000 1.201 71 P CA 0.489 63.583 63.100 -0.010 0.000 0.775 71 P CB 0.461 32.158 31.700 -0.006 0.000 0.854 72 N N -2.977 115.693 118.700 -0.051 0.000 2.319 72 N HA -0.432 4.271 4.740 -0.060 0.000 0.215 72 N C -0.654 174.802 175.510 -0.089 0.000 1.091 72 N CA 2.138 55.142 53.050 -0.078 0.000 2.762 72 N CB -0.329 38.091 38.487 -0.112 0.000 0.823 72 N HN 0.402 8.761 8.380 -0.034 0.000 0.453 73 R N 2.429 122.872 120.500 -0.096 0.000 2.351 73 R HA 0.080 4.377 4.340 -0.072 0.000 0.321 73 R C 0.101 176.422 176.300 0.035 0.000 1.182 73 R CA -1.778 54.294 56.100 -0.047 0.000 1.011 73 R CB -1.495 28.782 30.300 -0.037 0.000 1.048 73 R HN -0.194 7.899 8.270 -0.093 0.122 0.490 74 T N 2.231 116.795 114.554 0.017 0.000 2.795 74 T HA -0.168 4.188 4.350 0.010 0.000 0.314 74 T C 1.150 175.863 174.700 0.022 0.000 1.069 74 T CA -0.386 61.719 62.100 0.009 0.000 1.071 74 T CB 1.308 70.164 68.868 -0.019 0.000 0.988 74 T HN -0.326 7.914 8.240 -0.000 0.000 0.543 75 D N 1.119 121.533 120.400 0.024 0.000 2.133 75 D HA -0.373 4.353 4.640 0.144 0.000 0.195 75 D C 2.064 178.295 176.300 -0.115 0.000 0.997 75 D CA 3.394 57.426 54.000 0.053 0.000 0.840 75 D CB -1.193 39.669 40.800 0.104 0.000 0.947 75 D HN 0.525 8.907 8.370 0.020 0.000 0.452 76 V N 0.431 120.254 119.914 -0.152 0.000 2.295 76 V HA -0.327 3.597 4.120 -0.327 0.000 0.246 76 V C 2.310 178.149 176.094 -0.426 0.000 1.049 76 V CA 3.695 65.803 62.300 -0.319 0.000 1.024 76 V CB -0.279 31.364 31.823 -0.301 0.000 0.648 76 V HN -0.187 7.942 8.190 -0.094 0.004 0.447 77 Q N -0.448 119.232 119.800 -0.200 0.000 2.079 77 Q HA -0.222 4.078 4.340 -0.067 0.000 0.200 77 Q C 2.906 178.934 176.000 0.047 0.000 0.974 77 Q CA 3.120 58.922 55.803 -0.002 0.000 0.840 77 Q CB -0.748 28.104 28.738 0.191 0.000 0.898 77 Q HN -0.537 7.586 8.270 -0.121 0.074 0.430 78 C N -1.488 117.812 119.300 -0.001 0.000 2.429 78 C HA -0.387 4.147 4.460 0.123 0.000 0.277 78 C C 1.545 176.085 174.990 -0.751 0.000 1.262 78 C CA 5.023 63.977 59.018 -0.107 0.000 1.733 78 C CB -0.109 27.694 27.740 0.104 0.000 2.010 78 C HN 0.180 8.413 8.230 0.006 0.000 0.483 79 Q N -1.038 118.064 119.800 -1.164 0.000 2.050 79 Q HA -0.385 2.423 4.340 -2.552 0.000 0.202 79 Q C 1.666 177.392 176.000 -0.457 0.000 0.980 79 Q CA 2.936 57.870 55.803 -1.449 0.000 0.840 79 Q CB 0.178 28.231 28.738 -1.142 0.000 0.898 79 Q HN -0.132 7.636 8.270 -0.836 0.000 0.424 80 H N -2.137 116.694 119.070 -0.398 0.000 2.387 80 H HA -0.187 4.247 4.556 -0.204 0.000 0.299 80 H C 2.002 177.154 175.328 -0.292 0.000 1.099 80 H CA 1.847 57.744 56.048 -0.252 0.000 1.315 80 H CB 0.450 30.115 29.762 -0.162 0.000 1.380 80 H HN -0.050 8.009 8.280 -0.190 0.107 0.513 81 R N -1.280 119.052 120.500 -0.280 0.000 3.192 81 R HA -0.038 4.019 4.340 -0.472 0.000 0.264 81 R C -1.305 174.906 176.300 -0.149 0.000 1.464 81 R CA -0.106 55.700 56.100 -0.489 0.000 1.309 81 R CB -1.110 28.435 30.300 -1.259 0.000 1.283 81 R HN -0.277 7.617 8.270 -0.284 0.205 0.584 82 W N -2.197 118.937 121.300 -0.277 0.000 5.446 82 W HA -0.003 4.608 4.660 -0.082 0.000 0.160 82 W C -0.348 176.146 176.519 -0.042 0.000 3.150 82 W CA 0.538 57.824 57.345 -0.098 0.000 1.891 82 W CB 0.897 30.413 29.460 0.092 0.000 0.998 82 W HN -0.826 7.177 8.180 -0.100 0.116 1.058 83 Q N -0.445 119.425 119.800 0.116 0.000 2.380 83 Q HA -0.029 4.308 4.340 -0.005 0.000 0.254 83 Q C -0.557 175.394 176.000 -0.081 0.000 0.927 83 Q CA 1.773 57.606 55.803 0.050 0.000 0.950 83 Q CB -0.826 28.031 28.738 0.198 0.000 1.206 83 Q HN -0.100 8.284 8.270 0.189 0.000 0.414 84 K N -2.880 117.421 120.400 -0.165 0.000 2.473 84 K HA 0.090 4.312 4.320 -0.163 0.000 0.183 84 K C -1.446 175.034 176.600 -0.201 0.000 1.854 84 K CA 1.146 57.322 56.287 -0.186 0.000 1.084 84 K CB 2.441 34.802 32.500 -0.231 0.000 1.684 84 K HN 0.168 8.161 8.250 -0.214 0.129 0.565 85 V N -4.397 115.369 119.914 -0.248 0.000 4.138 85 V HA 0.009 4.009 4.120 -0.199 0.000 0.171 85 V C -0.725 175.174 176.094 -0.324 0.000 1.315 85 V CA 0.378 62.532 62.300 -0.243 0.000 1.238 85 V CB 0.752 32.445 31.823 -0.217 0.000 1.358 85 V HN -0.570 7.342 8.190 -0.286 0.106 0.587 86 L N 1.553 122.501 121.223 -0.457 0.000 2.525 86 L HA -0.090 3.997 4.340 -0.421 0.000 0.278 86 L C -0.290 176.105 176.870 -0.791 0.000 1.218 86 L CA 0.774 55.216 54.840 -0.663 0.000 0.878 86 L CB -0.852 40.585 42.059 -1.037 0.000 1.127 86 L HN -0.300 7.684 8.230 -0.410 0.000 0.492 87 N N 2.568 120.957 118.700 -0.518 0.000 2.976 87 N HA 0.153 4.632 4.740 -0.435 0.000 0.220 87 N C -2.151 173.242 175.510 -0.195 0.000 1.428 87 N CA -1.414 51.420 53.050 -0.360 0.000 0.748 87 N CB 1.597 39.935 38.487 -0.248 0.000 1.484 87 N HN -0.003 8.146 8.380 -0.384 0.000 0.578 88 P HA 0.204 4.604 4.420 -0.032 0.000 0.263 88 P C -0.447 176.848 177.300 -0.007 0.000 1.601 88 P CA -0.255 62.831 63.100 -0.025 0.000 1.161 88 P CB -0.573 31.168 31.700 0.070 0.000 1.730 89 E N 0.000 120.185 120.200 -0.025 0.000 2.725 89 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 89 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 89 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 89 E HN 0.000 8.335 8.360 -0.041 0.000 0.440