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 3m9h_1_D DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRL 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.630 174.600 0.050 0.000 1.055 52 S CA 0.000 58.218 58.200 0.030 0.000 1.107 52 S CB 0.000 63.212 63.200 0.019 0.000 0.593 53 A N 2.503 125.365 122.820 0.071 0.000 1.986 53 A HA -0.090 4.231 4.320 0.001 0.000 0.220 53 A C 2.140 179.854 177.584 0.217 0.000 1.171 53 A CA 1.866 53.992 52.037 0.148 0.000 0.640 53 A CB -0.626 18.466 19.000 0.153 0.000 0.811 53 A HN 0.597 nan 8.150 nan 0.000 0.451 54 R N 0.755 121.322 120.500 0.113 0.000 2.112 54 R HA -0.154 4.186 4.340 0.001 0.000 0.242 54 R C 1.715 178.068 176.300 0.088 0.000 1.137 54 R CA 1.914 58.065 56.100 0.085 0.000 0.944 54 R CB -0.803 29.521 30.300 0.040 0.000 0.857 54 R HN 0.549 nan 8.270 nan 0.000 0.435 55 D N 0.110 120.545 120.400 0.059 0.000 2.097 55 D HA -0.129 4.511 4.640 0.001 0.000 0.195 55 D C 1.893 178.209 176.300 0.027 0.000 0.989 55 D CA 1.191 55.213 54.000 0.036 0.000 0.827 55 D CB -0.184 40.628 40.800 0.021 0.000 0.966 55 D HN 0.092 nan 8.370 nan 0.000 0.456 56 I N 0.703 121.282 120.570 0.015 0.000 2.252 56 I HA -0.202 3.968 4.170 0.001 0.000 0.245 56 I C 2.070 178.122 176.117 -0.108 0.000 1.102 56 I CA 1.303 62.566 61.300 -0.062 0.000 1.385 56 I CB -0.482 37.448 38.000 -0.117 0.000 1.064 56 I HN 0.041 nan 8.210 nan 0.000 0.414 57 H N -0.456 118.614 119.070 -0.000 0.000 2.423 57 H HA -0.076 4.480 4.556 -0.000 0.000 0.297 57 H C 2.181 177.509 175.328 -0.000 0.000 1.075 57 H CA 1.142 57.190 56.048 -0.000 0.000 1.342 57 H CB -0.103 29.659 29.762 -0.000 0.000 1.395 57 H HN 0.408 nan 8.280 nan 0.000 0.530 58 Q N 0.125 119.988 119.800 0.105 0.000 2.079 58 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 58 Q C 2.165 178.182 176.000 0.028 0.000 0.974 58 Q CA 1.129 56.966 55.803 0.056 0.000 0.840 58 Q CB -0.015 28.748 28.738 0.042 0.000 0.898 58 Q HN 0.461 nan 8.270 nan 0.000 0.430 59 L N 0.589 121.819 121.223 0.011 0.000 2.046 59 L HA -0.205 4.135 4.340 0.001 0.000 0.208 59 L C 2.199 179.063 176.870 -0.010 0.000 1.077 59 L CA 1.267 56.104 54.840 -0.004 0.000 0.747 59 L CB -0.425 41.625 42.059 -0.016 0.000 0.896 59 L HN 0.240 nan 8.230 nan 0.000 0.432 60 E N 0.300 120.486 120.200 -0.025 0.000 2.085 60 E HA -0.247 4.103 4.350 0.001 0.000 0.194 60 E C 2.325 178.927 176.600 0.003 0.000 0.994 60 E CA 1.239 57.623 56.400 -0.027 0.000 0.801 60 E CB -0.239 29.422 29.700 -0.065 0.000 0.743 60 E HN 0.508 nan 8.360 nan 0.000 0.453 61 A N 1.523 124.357 122.820 0.024 0.000 1.908 61 A HA -0.209 4.111 4.320 0.001 0.000 0.218 61 A C 2.105 179.698 177.584 0.015 0.000 1.181 61 A CA 1.237 53.290 52.037 0.027 0.000 0.627 61 A CB -0.351 18.671 19.000 0.037 0.000 0.818 61 A HN 0.046 nan 8.150 nan 0.000 0.445 62 R N -0.705 119.802 120.500 0.011 0.000 2.075 62 R HA -0.034 4.307 4.340 0.001 0.000 0.232 62 R C 2.058 178.359 176.300 0.003 0.000 1.126 62 R CA 1.519 57.623 56.100 0.007 0.000 0.963 62 R CB -0.548 29.755 30.300 0.005 0.000 0.858 62 R HN 0.637 nan 8.270 nan 0.000 0.435 63 I N 0.917 121.487 120.570 -0.001 0.000 2.226 63 I HA -0.266 3.905 4.170 0.001 0.000 0.245 63 I C 1.708 177.825 176.117 -0.001 0.000 1.100 63 I CA 1.218 62.516 61.300 -0.003 0.000 1.374 63 I CB -0.296 37.698 38.000 -0.009 0.000 1.057 63 I HN 0.044 nan 8.210 nan 0.000 0.413 64 D N 0.147 120.548 120.400 0.001 0.000 2.117 64 D HA -0.183 4.458 4.640 0.001 0.000 0.197 64 D C 2.322 178.625 176.300 0.004 0.000 0.987 64 D CA 1.366 55.369 54.000 0.004 0.000 0.829 64 D CB -0.239 40.566 40.800 0.009 0.000 0.961 64 D HN 0.121 nan 8.370 nan 0.000 0.460 65 S N -0.362 115.341 115.700 0.005 0.000 2.370 65 S HA -0.095 4.375 4.470 0.001 0.000 0.226 65 S C 2.089 176.691 174.600 0.003 0.000 1.033 65 S CA 0.687 58.890 58.200 0.005 0.000 1.011 65 S CB -0.264 62.939 63.200 0.006 0.000 0.852 65 S HN 0.183 nan 8.310 nan 0.000 0.457 66 L N 0.777 122.001 121.223 0.002 0.000 2.083 66 L HA -0.073 4.268 4.340 0.001 0.000 0.209 66 L C 2.826 179.696 176.870 0.001 0.000 1.083 66 L CA 1.203 56.044 54.840 0.001 0.000 0.752 66 L CB -0.590 41.469 42.059 -0.000 0.000 0.899 66 L HN 0.392 nan 8.230 nan 0.000 0.433 67 A N -0.172 122.648 122.820 0.000 0.000 1.930 67 A HA -0.146 4.174 4.320 0.001 0.000 0.217 67 A C 2.504 180.089 177.584 0.001 0.000 1.175 67 A CA 1.584 53.621 52.037 0.000 0.000 0.627 67 A CB -0.631 18.369 19.000 -0.000 0.000 0.815 67 A HN 0.403 nan 8.150 nan 0.000 0.443 68 A N -0.074 122.747 122.820 0.002 0.000 1.933 68 A HA -0.156 4.164 4.320 0.001 0.000 0.218 68 A C 2.251 179.836 177.584 0.002 0.000 1.175 68 A CA 1.462 53.500 52.037 0.002 0.000 0.628 68 A CB -0.431 18.571 19.000 0.003 0.000 0.814 68 A HN 0.558 nan 8.150 nan 0.000 0.444 69 R N -0.382 120.119 120.500 0.002 0.000 2.092 69 R HA -0.104 4.237 4.340 0.001 0.000 0.231 69 R C 2.221 178.521 176.300 0.001 0.000 1.119 69 R CA 1.121 57.222 56.100 0.001 0.000 0.970 69 R CB -0.510 29.790 30.300 0.001 0.000 0.864 69 R HN 0.687 nan 8.270 nan 0.000 0.440 70 N N 0.773 119.473 118.700 0.001 0.000 2.061 70 N HA -0.166 4.575 4.740 0.001 0.000 0.193 70 N C 1.445 176.955 175.510 0.000 0.000 1.030 70 N CA 1.740 54.790 53.050 0.000 0.000 0.856 70 N CB 0.030 38.517 38.487 -0.000 0.000 1.023 70 N HN 0.035 nan 8.380 nan 0.000 0.424 71 S N 0.697 116.398 115.700 0.001 0.000 2.368 71 S HA -0.106 4.365 4.470 0.001 0.000 0.225 71 S C 1.819 176.420 174.600 0.001 0.000 1.030 71 S CA 0.980 59.181 58.200 0.001 0.000 0.999 71 S CB -0.168 63.033 63.200 0.001 0.000 0.844 71 S HN 0.447 nan 8.310 nan 0.000 0.459 72 K N 1.076 121.477 120.400 0.001 0.000 2.032 72 K HA -0.092 4.228 4.320 0.001 0.000 0.209 72 K C 1.979 178.579 176.600 0.001 0.000 1.048 72 K CA 1.207 57.495 56.287 0.001 0.000 0.927 72 K CB -0.297 32.204 32.500 0.001 0.000 0.712 72 K HN 0.271 nan 8.250 nan 0.000 0.441 73 L N 0.316 121.539 121.223 0.001 0.000 2.012 73 L HA -0.219 4.121 4.340 0.001 0.000 0.210 73 L C 2.774 179.645 176.870 0.000 0.000 1.073 73 L CA 1.363 56.203 54.840 0.000 0.000 0.748 73 L CB -0.392 41.668 42.059 0.000 0.000 0.891 73 L HN 0.321 nan 8.230 nan 0.000 0.431 74 M N -0.006 119.594 119.600 0.000 0.000 2.117 74 M HA -0.221 4.260 4.480 0.001 0.000 0.262 74 M C 2.104 178.404 176.300 0.000 0.000 1.065 74 M CA 1.745 57.045 55.300 0.000 0.000 1.114 74 M CB -0.199 32.401 32.600 0.000 0.000 1.361 74 M HN 0.059 nan 8.290 nan 0.000 0.408 75 E N -0.838 119.362 120.200 0.000 0.000 2.077 75 E HA -0.130 4.221 4.350 0.001 0.000 0.193 75 E C 1.746 178.347 176.600 0.000 0.000 0.989 75 E CA 2.082 58.482 56.400 0.000 0.000 0.800 75 E CB -0.467 29.234 29.700 0.001 0.000 0.746 75 E HN 0.561 nan 8.360 nan 0.000 0.452 76 T N 0.806 115.360 114.554 0.000 0.000 2.746 76 T HA -0.112 4.239 4.350 0.001 0.000 0.267 76 T C 1.867 176.567 174.700 0.000 0.000 1.039 76 T CA 1.264 63.364 62.100 0.000 0.000 1.142 76 T CB -0.280 68.588 68.868 0.000 0.000 0.866 76 T HN 0.123 nan 8.240 nan 0.000 0.444 77 L N 0.433 121.656 121.223 0.000 0.000 2.083 77 L HA -0.126 4.214 4.340 0.001 0.000 0.209 77 L C 2.667 179.537 176.870 0.000 0.000 1.083 77 L CA 1.408 56.248 54.840 0.000 0.000 0.752 77 L CB -0.443 41.616 42.059 0.000 0.000 0.899 77 L HN 0.234 nan 8.230 nan 0.000 0.433 78 K N 0.004 120.404 120.400 0.000 0.000 2.057 78 K HA -0.197 4.123 4.320 0.001 0.000 0.207 78 K C 1.970 178.570 176.600 0.000 0.000 1.049 78 K CA 1.549 57.836 56.287 0.000 0.000 0.931 78 K CB -0.112 32.388 32.500 0.000 0.000 0.714 78 K HN 0.404 nan 8.250 nan 0.000 0.440 79 E N 0.614 120.814 120.200 0.000 0.000 2.077 79 E HA -0.174 4.176 4.350 0.001 0.000 0.193 79 E C 2.069 178.669 176.600 0.000 0.000 0.989 79 E CA 1.048 57.448 56.400 0.000 0.000 0.800 79 E CB -0.137 29.563 29.700 0.000 0.000 0.746 79 E HN 0.320 nan 8.360 nan 0.000 0.452 80 A N 1.849 124.670 122.820 0.000 0.000 1.902 80 A HA -0.219 4.101 4.320 0.001 0.000 0.217 80 A C 2.148 179.732 177.584 0.000 0.000 1.181 80 A CA 1.469 53.506 52.037 0.000 0.000 0.623 80 A CB -0.492 18.509 19.000 0.000 0.000 0.818 80 A HN 0.082 nan 8.150 nan 0.000 0.443 81 R N -0.227 120.273 120.500 0.000 0.000 2.091 81 R HA -0.205 4.135 4.340 0.001 0.000 0.238 81 R C 2.272 178.572 176.300 0.000 0.000 1.136 81 R CA 2.019 58.120 56.100 0.000 0.000 0.959 81 R CB -0.392 29.908 30.300 0.000 0.000 0.856 81 R HN 0.731 nan 8.270 nan 0.000 0.437 82 Q N -0.213 119.587 119.800 0.000 0.000 2.084 82 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 82 Q C 2.294 178.295 176.000 0.000 0.000 0.978 82 Q CA 1.600 57.403 55.803 0.000 0.000 0.844 82 Q CB -0.046 28.692 28.738 0.000 0.000 0.898 82 Q HN 0.481 nan 8.270 nan 0.000 0.426 83 Q N 0.331 120.131 119.800 0.000 0.000 2.079 83 Q HA -0.098 4.243 4.340 0.001 0.000 0.200 83 Q C 2.283 178.283 176.000 0.000 0.000 0.974 83 Q CA 0.894 56.697 55.803 0.000 0.000 0.840 83 Q CB -0.094 28.645 28.738 0.000 0.000 0.898 83 Q HN 0.421 nan 8.270 nan 0.000 0.430 84 L N 0.500 121.723 121.223 0.000 0.000 2.042 84 L HA -0.216 4.125 4.340 0.001 0.000 0.210 84 L C 2.414 179.284 176.870 0.000 0.000 1.076 84 L CA 0.972 55.812 54.840 0.000 0.000 0.749 84 L CB -0.429 41.630 42.059 0.000 0.000 0.893 84 L HN 0.197 nan 8.230 nan 0.000 0.432 85 L N -0.753 120.471 121.223 0.000 0.000 2.046 85 L HA -0.199 4.141 4.340 0.001 0.000 0.208 85 L C 2.837 179.707 176.870 0.000 0.000 1.077 85 L CA 1.159 55.999 54.840 0.000 0.000 0.747 85 L CB -0.725 41.334 42.059 0.000 0.000 0.896 85 L HN 0.249 nan 8.230 nan 0.000 0.432 86 A N -0.129 122.691 122.820 0.000 0.000 1.933 86 A HA -0.208 4.112 4.320 0.001 0.000 0.218 86 A C 2.196 179.780 177.584 0.000 0.000 1.175 86 A CA 1.473 53.510 52.037 0.000 0.000 0.628 86 A CB -0.616 18.384 19.000 0.000 0.000 0.814 86 A HN 0.320 nan 8.150 nan 0.000 0.444 87 L N -0.085 121.138 121.223 0.000 0.000 2.046 87 L HA -0.100 4.241 4.340 0.001 0.000 0.208 87 L C 2.399 179.269 176.870 0.000 0.000 1.077 87 L CA 2.349 57.189 54.840 0.000 0.000 0.747 87 L CB -0.588 41.471 42.059 0.000 0.000 0.896 87 L HN 0.466 nan 8.230 nan 0.000 0.432 88 R N -0.594 119.906 120.500 0.000 0.000 2.115 88 R HA -0.138 4.202 4.340 0.001 0.000 0.230 88 R C 2.065 178.365 176.300 0.000 0.000 1.111 88 R CA 1.521 57.621 56.100 0.000 0.000 0.976 88 R CB -0.096 30.204 30.300 0.000 0.000 0.870 88 R HN 0.541 nan 8.270 nan 0.000 0.445 89 E N -0.057 120.143 120.200 0.000 0.000 2.107 89 E HA -0.193 4.157 4.350 0.001 0.000 0.191 89 E C 1.790 178.390 176.600 0.000 0.000 0.982 89 E CA 1.075 57.475 56.400 0.000 0.000 0.809 89 E CB 0.043 29.743 29.700 0.000 0.000 0.756 89 E HN 0.421 nan 8.360 nan 0.000 0.459 90 E N 0.416 120.616 120.200 0.000 0.000 2.110 90 E HA -0.153 4.198 4.350 0.001 0.000 0.193 90 E C 2.051 178.651 176.600 0.000 0.000 0.988 90 E CA 0.772 57.172 56.400 0.000 0.000 0.804 90 E CB 0.209 29.909 29.700 0.000 0.000 0.745 90 E HN 0.013 nan 8.360 nan 0.000 0.458 91 V N 1.553 121.467 119.914 0.000 0.000 2.407 91 V HA -0.240 3.880 4.120 0.001 0.000 0.248 91 V C 1.432 177.526 176.094 0.000 0.000 1.055 91 V CA 1.926 64.226 62.300 0.000 0.000 1.049 91 V CB -0.374 31.449 31.823 0.000 0.000 0.662 91 V HN 0.265 nan 8.190 nan 0.000 0.455 92 D N -0.182 120.218 120.400 0.000 0.000 2.183 92 D HA -0.075 4.566 4.640 0.001 0.000 0.203 92 D C 2.181 178.481 176.300 0.000 0.000 0.969 92 D CA 0.586 54.586 54.000 0.000 0.000 0.842 92 D CB -0.308 40.492 40.800 0.000 0.000 0.957 92 D HN 0.223 nan 8.370 nan 0.000 0.484 93 R N 0.062 120.562 120.500 0.000 0.000 2.357 93 R HA 0.087 4.427 4.340 0.001 0.000 0.202 93 R C 0.513 176.813 176.300 0.000 0.000 1.047 93 R CA 0.062 56.162 56.100 0.000 0.000 1.034 93 R CB -0.756 29.544 30.300 0.000 0.000 0.875 93 R HN 0.233 nan 8.270 nan 0.000 0.473 94 L N 0.000 121.223 121.223 0.000 0.000 2.949 94 L HA 0.000 4.340 4.340 0.001 0.000 0.249 94 L CA 0.000 54.840 54.840 0.000 0.000 0.813 94 L CB 0.000 42.059 42.059 0.000 0.000 0.961 94 L HN 0.000 nan 8.230 nan 0.000 0.502