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 1pd3_1_B DATA FIRST_RESID 63 DATA SEQUENCE GKWREQLGQK FEEIRWLIEE VRHRLKITEN SFEQITFMQA LQLLLEVEQE DATA SEQUENCE IRTF 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 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 63 G C 0.000 174.802 174.900 -0.164 0.000 0.946 63 G CA 0.000 45.158 45.100 0.097 0.000 0.502 64 K N 0.725 121.126 120.400 0.002 0.000 2.589 64 K HA -0.044 4.277 4.320 0.001 0.000 0.195 64 K C 1.874 178.485 176.600 0.019 0.000 1.040 64 K CA 2.030 58.308 56.287 -0.014 0.000 0.950 64 K CB -0.114 32.408 32.500 0.037 0.000 0.781 64 K HN 0.695 nan 8.250 nan 0.000 0.486 65 W N -0.781 120.522 121.300 0.006 0.000 2.409 65 W HA -0.045 4.615 4.660 0.001 0.000 0.299 65 W C 1.292 177.810 176.519 -0.002 0.000 1.203 65 W CA 0.264 57.608 57.345 -0.002 0.000 1.298 65 W CB -0.858 28.607 29.460 0.008 0.000 1.127 65 W HN -0.024 nan 8.180 nan 0.000 0.528 66 R N 0.880 121.005 120.500 -0.625 0.000 2.120 66 R HA -0.172 4.169 4.340 0.001 0.000 0.234 66 R C 2.194 178.337 176.300 -0.262 0.000 1.123 66 R CA 2.065 57.801 56.100 -0.606 0.000 0.975 66 R CB -0.148 29.593 30.300 -0.932 0.000 0.866 66 R HN 0.059 nan 8.270 nan 0.000 0.446 67 E N -0.206 119.862 120.200 -0.221 0.000 2.250 67 E HA -0.079 4.272 4.350 0.001 0.000 0.192 67 E C 1.622 178.169 176.600 -0.088 0.000 0.986 67 E CA 0.892 57.212 56.400 -0.132 0.000 0.849 67 E CB 0.290 29.920 29.700 -0.117 0.000 0.797 67 E HN 0.216 nan 8.360 nan 0.000 0.482 68 Q N -0.631 119.130 119.800 -0.064 0.000 2.137 68 Q HA -0.024 4.316 4.340 0.001 0.000 0.198 68 Q C 1.720 177.652 176.000 -0.113 0.000 0.960 68 Q CA 0.670 56.439 55.803 -0.057 0.000 0.847 68 Q CB 0.078 28.805 28.738 -0.018 0.000 0.915 68 Q HN 0.231 nan 8.270 nan 0.000 0.448 69 L N -0.278 120.869 121.223 -0.126 0.000 2.027 69 L HA -0.023 4.318 4.340 0.001 0.000 0.206 69 L C 2.160 178.762 176.870 -0.447 0.000 1.074 69 L CA 2.087 56.756 54.840 -0.285 0.000 0.745 69 L CB -1.133 40.848 42.059 -0.131 0.000 0.898 69 L HN 0.248 nan 8.230 nan 0.000 0.433 70 G N -1.375 107.333 108.800 -0.153 0.000 2.469 70 G HA2 -0.293 3.668 3.960 0.001 0.000 0.220 70 G HA3 -0.293 3.668 3.960 0.001 0.000 0.220 70 G C 1.367 176.247 174.900 -0.034 0.000 1.136 70 G CA 0.623 45.724 45.100 0.001 0.000 0.759 70 G HN 0.415 nan 8.290 nan 0.000 0.562 71 Q N 0.240 119.993 119.800 -0.079 0.000 2.167 71 Q HA 0.017 4.358 4.340 0.001 0.000 0.202 71 Q C 2.391 178.355 176.000 -0.060 0.000 0.970 71 Q CA 1.054 56.827 55.803 -0.050 0.000 0.855 71 Q CB -0.290 28.418 28.738 -0.050 0.000 0.911 71 Q HN 0.463 nan 8.270 nan 0.000 0.438 72 K N -0.132 120.164 120.400 -0.173 0.000 2.057 72 K HA -0.022 4.299 4.320 0.001 0.000 0.206 72 K C 1.944 178.491 176.600 -0.088 0.000 1.050 72 K CA 0.954 57.131 56.287 -0.183 0.000 0.935 72 K CB -0.119 32.196 32.500 -0.308 0.000 0.715 72 K HN 0.129 nan 8.250 nan 0.000 0.439 73 F N 1.312 121.288 119.950 0.042 0.000 2.146 73 F HA -0.178 4.350 4.527 0.001 0.000 0.298 73 F C 2.346 178.183 175.800 0.061 0.000 1.096 73 F CA 0.328 58.357 58.000 0.048 0.000 1.275 73 F CB -0.051 38.972 39.000 0.039 0.000 1.008 73 F HN 0.010 nan 8.300 nan 0.000 0.480 74 E N 0.640 120.975 120.200 0.225 0.000 2.049 74 E HA -0.272 4.078 4.350 0.001 0.000 0.198 74 E C 1.984 178.693 176.600 0.181 0.000 1.007 74 E CA 1.648 58.142 56.400 0.156 0.000 0.809 74 E CB -0.536 29.208 29.700 0.074 0.000 0.749 74 E HN 0.342 nan 8.360 nan 0.000 0.450 75 E N 0.735 121.023 120.200 0.147 0.000 2.106 75 E HA -0.085 4.266 4.350 0.001 0.000 0.192 75 E C 2.124 178.857 176.600 0.222 0.000 0.984 75 E CA 0.717 57.230 56.400 0.188 0.000 0.806 75 E CB -0.296 29.471 29.700 0.112 0.000 0.750 75 E HN 0.266 nan 8.360 nan 0.000 0.458 76 I N -0.140 120.544 120.570 0.189 0.000 2.202 76 I HA -0.224 3.947 4.170 0.001 0.000 0.242 76 I C 2.724 178.944 176.117 0.170 0.000 1.091 76 I CA 1.098 62.499 61.300 0.169 0.000 1.368 76 I CB -0.280 37.838 38.000 0.198 0.000 1.058 76 I HN 0.099 nan 8.210 nan 0.000 0.410 77 R N 0.700 121.320 120.500 0.199 0.000 2.080 77 R HA -0.257 4.084 4.340 0.001 0.000 0.236 77 R C 2.431 178.853 176.300 0.203 0.000 1.137 77 R CA 2.117 58.324 56.100 0.178 0.000 0.943 77 R CB -0.554 29.849 30.300 0.172 0.000 0.846 77 R HN 0.559 nan 8.270 nan 0.000 0.431 78 W N 0.766 122.097 121.300 0.051 0.000 2.318 78 W HA -0.267 4.393 4.660 0.001 0.000 0.313 78 W C 1.264 177.807 176.519 0.040 0.000 1.221 78 W CA 0.812 58.176 57.345 0.032 0.000 1.266 78 W CB -0.078 29.397 29.460 0.023 0.000 1.150 78 W HN 0.184 nan 8.180 nan 0.000 0.496 79 L N 0.956 122.162 121.223 -0.028 0.000 2.056 79 L HA -0.177 4.163 4.340 0.001 0.000 0.207 79 L C 2.460 179.249 176.870 -0.134 0.000 1.078 79 L CA 1.528 56.259 54.840 -0.181 0.000 0.749 79 L CB -1.678 40.378 42.059 -0.005 0.000 0.901 79 L HN 0.027 nan 8.230 nan 0.000 0.433 80 I N -0.501 120.068 120.570 -0.003 0.000 2.264 80 I HA -0.315 3.855 4.170 0.001 0.000 0.248 80 I C 2.445 178.569 176.117 0.012 0.000 1.111 80 I CA 1.133 62.482 61.300 0.081 0.000 1.382 80 I CB -0.101 37.990 38.000 0.152 0.000 1.060 80 I HN 0.301 nan 8.210 nan 0.000 0.418 81 E N 0.567 120.710 120.200 -0.096 0.000 2.106 81 E HA -0.205 4.145 4.350 0.001 0.000 0.192 81 E C 2.047 178.457 176.600 -0.317 0.000 0.984 81 E CA 1.013 57.307 56.400 -0.175 0.000 0.806 81 E CB 0.127 29.781 29.700 -0.076 0.000 0.750 81 E HN 0.469 nan 8.360 nan 0.000 0.458 82 E N -0.360 119.531 120.200 -0.515 0.000 2.072 82 E HA -0.145 4.205 4.350 0.001 0.000 0.191 82 E C 2.130 178.603 176.600 -0.212 0.000 0.985 82 E CA 1.008 57.128 56.400 -0.467 0.000 0.801 82 E CB 0.117 29.453 29.700 -0.608 0.000 0.750 82 E HN 0.115 nan 8.360 nan 0.000 0.452 83 V N 1.388 121.207 119.914 -0.159 0.000 2.358 83 V HA -0.233 3.888 4.120 0.001 0.000 0.246 83 V C 2.414 178.406 176.094 -0.170 0.000 1.047 83 V CA 1.812 64.071 62.300 -0.067 0.000 1.035 83 V CB -0.363 31.493 31.823 0.055 0.000 0.658 83 V HN 0.125 nan 8.190 nan 0.000 0.452 84 R N 0.327 120.589 120.500 -0.397 0.000 2.105 84 R HA -0.237 4.104 4.340 0.001 0.000 0.239 84 R C 2.222 178.302 176.300 -0.366 0.000 1.135 84 R CA 2.185 57.808 56.100 -0.795 0.000 0.967 84 R CB -1.009 28.668 30.300 -1.037 0.000 0.861 84 R HN 0.690 nan 8.270 nan 0.000 0.442 85 H N 0.124 119.007 119.070 -0.312 0.000 2.457 85 H HA 0.034 4.591 4.556 0.001 0.000 0.297 85 H C 1.176 176.408 175.328 -0.159 0.000 1.092 85 H CA 1.736 57.658 56.048 -0.211 0.000 1.309 85 H CB 0.163 29.811 29.762 -0.191 0.000 1.382 85 H HN 0.142 nan 8.280 nan 0.000 0.535 86 R N -0.175 120.179 120.500 -0.244 0.000 2.276 86 R HA 0.138 4.478 4.340 0.001 0.000 0.196 86 R C 0.125 176.309 176.300 -0.193 0.000 0.961 86 R CA 0.058 56.010 56.100 -0.246 0.000 1.024 86 R CB 0.358 30.585 30.300 -0.122 0.000 0.940 86 R HN 0.288 nan 8.270 nan 0.000 0.480 87 L N 1.208 122.321 121.223 -0.183 0.000 2.379 87 L HA 0.298 4.638 4.340 0.001 0.000 0.269 87 L C -0.036 176.758 176.870 -0.128 0.000 1.084 87 L CA -0.434 54.333 54.840 -0.121 0.000 0.802 87 L CB 0.813 42.818 42.059 -0.090 0.000 1.175 87 L HN -0.283 nan 8.230 nan 0.000 0.448 88 K N 3.696 124.048 120.400 -0.079 0.000 2.425 88 K HA 0.658 4.979 4.320 0.001 0.000 0.259 88 K C -1.096 175.486 176.600 -0.030 0.000 0.978 88 K CA -0.123 56.126 56.287 -0.063 0.000 0.883 88 K CB 1.244 33.711 32.500 -0.056 0.000 1.110 88 K HN 0.425 nan 8.250 nan 0.000 0.436 89 I N -1.438 119.117 120.570 -0.025 0.000 3.102 89 I HA 0.524 4.694 4.170 0.001 0.000 0.310 89 I C -0.133 175.987 176.117 0.005 0.000 1.246 89 I CA -1.077 60.227 61.300 0.006 0.000 0.979 89 I CB 2.135 40.155 38.000 0.033 0.000 1.267 89 I HN 0.405 nan 8.210 nan 0.000 0.451 90 T N -1.720 112.847 114.554 0.022 0.000 2.936 90 T HA 0.406 4.756 4.350 0.001 0.000 0.282 90 T C 0.635 175.347 174.700 0.021 0.000 1.003 90 T CA -0.008 62.103 62.100 0.017 0.000 1.005 90 T CB 1.607 70.487 68.868 0.020 0.000 1.097 90 T HN 0.918 nan 8.240 nan 0.000 0.532 91 E N 0.408 120.618 120.200 0.015 0.000 2.427 91 E HA -0.007 4.344 4.350 0.001 0.000 0.196 91 E C 1.245 177.857 176.600 0.021 0.000 1.028 91 E CA 0.457 56.866 56.400 0.014 0.000 0.864 91 E CB -0.059 29.646 29.700 0.009 0.000 0.813 91 E HN 0.517 nan 8.360 nan 0.000 0.514 92 N N 1.069 119.786 118.700 0.028 0.000 2.187 92 N HA 0.044 4.785 4.740 0.001 0.000 0.212 92 N C -0.523 175.023 175.510 0.058 0.000 1.152 92 N CA 0.281 53.353 53.050 0.037 0.000 0.872 92 N CB 0.884 39.391 38.487 0.033 0.000 1.025 92 N HN 0.211 nan 8.380 nan 0.000 0.514 93 S N -0.050 115.690 115.700 0.067 0.000 2.568 93 S HA -0.011 4.459 4.470 0.001 0.000 0.282 93 S C 1.288 175.969 174.600 0.135 0.000 1.338 93 S CA -0.585 57.680 58.200 0.109 0.000 1.045 93 S CB 0.461 63.724 63.200 0.105 0.000 0.873 93 S HN 0.245 nan 8.310 nan 0.000 0.516 94 F N 1.724 121.690 119.950 0.026 0.000 2.120 94 F HA -0.122 4.405 4.527 0.001 0.000 0.300 94 F C 2.254 178.073 175.800 0.031 0.000 1.095 94 F CA 2.181 60.193 58.000 0.020 0.000 1.249 94 F CB -0.544 38.461 39.000 0.007 0.000 0.995 94 F HN 0.819 nan 8.300 nan 0.000 0.480 95 E N 0.200 120.438 120.200 0.065 0.000 2.070 95 E HA -0.333 4.017 4.350 0.001 0.000 0.197 95 E C 2.199 178.835 176.600 0.060 0.000 1.004 95 E CA 1.931 58.343 56.400 0.021 0.000 0.805 95 E CB -0.377 29.441 29.700 0.197 0.000 0.744 95 E HN 0.546 nan 8.360 nan 0.000 0.451 96 Q N 0.183 120.033 119.800 0.083 0.000 2.079 96 Q HA -0.056 4.284 4.340 0.001 0.000 0.200 96 Q C 2.043 178.064 176.000 0.035 0.000 0.974 96 Q CA 1.624 57.487 55.803 0.099 0.000 0.840 96 Q CB -0.335 28.433 28.738 0.050 0.000 0.898 96 Q HN 0.455 nan 8.270 nan 0.000 0.430 97 I N -0.094 120.443 120.570 -0.055 0.000 2.163 97 I HA -0.304 3.867 4.170 0.001 0.000 0.243 97 I C 1.993 178.012 176.117 -0.163 0.000 1.085 97 I CA 1.709 62.952 61.300 -0.096 0.000 1.347 97 I CB -0.351 37.582 38.000 -0.112 0.000 1.044 97 I HN 0.253 nan 8.210 nan 0.000 0.408 98 T N 0.308 114.655 114.554 -0.345 0.000 2.737 98 T HA -0.123 4.228 4.350 0.001 0.000 0.265 98 T C 1.684 176.228 174.700 -0.260 0.000 1.038 98 T CA 1.269 63.115 62.100 -0.423 0.000 1.144 98 T CB -0.417 67.983 68.868 -0.780 0.000 0.866 98 T HN 0.136 nan 8.240 nan 0.000 0.434 99 F N 1.094 120.943 119.950 -0.168 0.000 2.154 99 F HA -0.105 4.422 4.527 0.001 0.000 0.301 99 F C 2.423 178.175 175.800 -0.079 0.000 1.087 99 F CA 1.241 59.182 58.000 -0.099 0.000 1.274 99 F CB -0.389 38.566 39.000 -0.074 0.000 1.009 99 F HN 0.130 nan 8.300 nan 0.000 0.485 100 M N -1.083 118.576 119.600 0.099 0.000 2.394 100 M HA -0.134 4.346 4.480 0.001 0.000 0.266 100 M C 2.046 178.352 176.300 0.010 0.000 1.098 100 M CA 1.020 56.354 55.300 0.056 0.000 1.149 100 M CB -0.338 32.282 32.600 0.033 0.000 1.369 100 M HN 0.129 nan 8.290 nan 0.000 0.450 101 Q N 0.595 120.377 119.800 -0.030 0.000 2.096 101 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 101 Q C 2.203 178.181 176.000 -0.037 0.000 0.982 101 Q CA 1.914 57.692 55.803 -0.041 0.000 0.850 101 Q CB -0.470 28.230 28.738 -0.063 0.000 0.901 101 Q HN 0.558 nan 8.270 nan 0.000 0.422 102 A N 0.827 123.620 122.820 -0.046 0.000 1.877 102 A HA -0.143 4.178 4.320 0.001 0.000 0.216 102 A C 2.107 179.690 177.584 -0.001 0.000 1.186 102 A CA 1.201 53.214 52.037 -0.040 0.000 0.620 102 A CB -0.633 18.325 19.000 -0.069 0.000 0.822 102 A HN 0.281 nan 8.150 nan 0.000 0.443 103 L N -0.915 120.329 121.223 0.035 0.000 2.072 103 L HA -0.218 4.123 4.340 0.001 0.000 0.205 103 L C 2.879 179.756 176.870 0.011 0.000 1.079 103 L CA 1.439 56.306 54.840 0.043 0.000 0.752 103 L CB -0.614 41.485 42.059 0.068 0.000 0.906 103 L HN 0.447 nan 8.230 nan 0.000 0.436 104 Q N -0.071 119.731 119.800 0.003 0.000 2.077 104 Q HA -0.246 4.095 4.340 0.001 0.000 0.206 104 Q C 2.372 178.355 176.000 -0.029 0.000 0.989 104 Q CA 1.590 57.386 55.803 -0.012 0.000 0.853 104 Q CB -0.273 28.459 28.738 -0.011 0.000 0.907 104 Q HN 0.488 nan 8.270 nan 0.000 0.418 105 L N 0.115 121.316 121.223 -0.036 0.000 2.056 105 L HA -0.192 4.148 4.340 0.001 0.000 0.207 105 L C 2.265 179.081 176.870 -0.089 0.000 1.078 105 L CA 0.772 55.579 54.840 -0.055 0.000 0.749 105 L CB -0.224 41.804 42.059 -0.050 0.000 0.901 105 L HN 0.261 nan 8.230 nan 0.000 0.433 106 L N -0.748 120.427 121.223 -0.081 0.000 2.079 106 L HA -0.257 4.083 4.340 0.001 0.000 0.210 106 L C 2.391 179.161 176.870 -0.167 0.000 1.081 106 L CA 1.226 55.984 54.840 -0.137 0.000 0.752 106 L CB -0.327 41.700 42.059 -0.054 0.000 0.896 106 L HN 0.260 nan 8.230 nan 0.000 0.433 107 L N -0.780 120.392 121.223 -0.085 0.000 2.072 107 L HA -0.176 4.164 4.340 0.001 0.000 0.205 107 L C 2.616 179.436 176.870 -0.084 0.000 1.079 107 L CA 1.121 55.921 54.840 -0.066 0.000 0.752 107 L CB -0.451 41.596 42.059 -0.021 0.000 0.906 107 L HN 0.290 nan 8.230 nan 0.000 0.436 108 E N 0.343 120.497 120.200 -0.077 0.000 2.051 108 E HA -0.212 4.138 4.350 0.001 0.000 0.192 108 E C 2.224 178.760 176.600 -0.106 0.000 0.991 108 E CA 1.705 58.063 56.400 -0.069 0.000 0.799 108 E CB 0.030 29.698 29.700 -0.053 0.000 0.748 108 E HN 0.217 nan 8.360 nan 0.000 0.449 109 V N 1.465 121.272 119.914 -0.179 0.000 2.380 109 V HA -0.286 3.834 4.120 0.001 0.000 0.251 109 V C 2.449 178.337 176.094 -0.342 0.000 1.063 109 V CA 2.380 64.520 62.300 -0.268 0.000 1.055 109 V CB -0.648 30.927 31.823 -0.414 0.000 0.657 109 V HN 0.428 nan 8.190 nan 0.000 0.455 110 E N -0.782 119.179 120.200 -0.399 0.000 2.274 110 E HA -0.216 4.135 4.350 0.001 0.000 0.194 110 E C 2.224 178.812 176.600 -0.020 0.000 0.996 110 E CA 0.915 57.182 56.400 -0.223 0.000 0.840 110 E CB 0.004 29.629 29.700 -0.126 0.000 0.772 110 E HN 0.665 nan 8.360 nan 0.000 0.491 111 Q N -0.069 119.707 119.800 -0.041 0.000 2.163 111 Q HA -0.078 4.262 4.340 0.001 0.000 0.198 111 Q C 1.857 177.879 176.000 0.036 0.000 0.954 111 Q CA 0.696 56.502 55.803 0.006 0.000 0.851 111 Q CB 0.222 28.958 28.738 -0.003 0.000 0.928 111 Q HN 0.325 nan 8.270 nan 0.000 0.459 112 E N 0.440 120.657 120.200 0.028 0.000 2.058 112 E HA -0.219 4.131 4.350 0.001 0.000 0.194 112 E C 1.851 178.536 176.600 0.143 0.000 0.997 112 E CA 0.961 57.409 56.400 0.080 0.000 0.801 112 E CB -0.015 29.713 29.700 0.047 0.000 0.746 112 E HN 0.228 nan 8.360 nan 0.000 0.450 113 I N 0.823 121.475 120.570 0.137 0.000 2.208 113 I HA -0.292 3.879 4.170 0.001 0.000 0.245 113 I C 2.508 178.731 176.117 0.178 0.000 1.097 113 I CA 1.296 62.728 61.300 0.221 0.000 1.363 113 I CB -0.180 38.007 38.000 0.311 0.000 1.051 113 I HN -0.003 nan 8.210 nan 0.000 0.413 114 R N -0.233 120.333 120.500 0.110 0.000 2.066 114 R HA -0.161 4.180 4.340 0.001 0.000 0.232 114 R C 2.264 178.605 176.300 0.067 0.000 1.131 114 R CA 2.120 58.251 56.100 0.051 0.000 0.955 114 R CB -0.296 30.026 30.300 0.037 0.000 0.851 114 R HN 0.555 nan 8.270 nan 0.000 0.432 115 T N -1.008 113.604 114.554 0.096 0.000 2.764 115 T HA -0.054 4.297 4.350 0.001 0.000 0.243 115 T C 1.054 175.843 174.700 0.149 0.000 1.065 115 T CA 0.129 62.278 62.100 0.082 0.000 1.219 115 T CB -0.790 68.114 68.868 0.060 0.000 0.918 115 T HN 0.200 nan 8.240 nan 0.000 0.409 116 F N 0.000 119.993 119.950 0.071 0.000 2.286 116 F HA 0.000 4.527 4.527 0.001 0.000 0.279 116 F CA 0.000 58.067 58.000 0.111 0.000 1.383 116 F CB 0.000 39.107 39.000 0.178 0.000 1.145 116 F HN 0.000 nan 8.300 nan 0.000 0.574