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_A 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 3.960 3.960 0.000 0.000 0.244 63 G C 0.000 174.980 174.900 0.134 0.000 0.946 63 G CA 0.000 45.164 45.100 0.108 0.000 0.502 64 K N -0.239 120.238 120.400 0.128 0.000 2.160 64 K HA -0.076 4.244 4.320 0.000 0.000 0.206 64 K C 1.780 178.484 176.600 0.174 0.000 1.047 64 K CA 1.916 58.279 56.287 0.126 0.000 0.930 64 K CB -0.387 32.175 32.500 0.104 0.000 0.720 64 K HN 0.606 nan 8.250 nan 0.000 0.450 65 W N 1.016 122.341 121.300 0.043 0.000 2.378 65 W HA -0.074 4.586 4.660 -0.000 0.000 0.313 65 W C 1.951 178.505 176.519 0.058 0.000 1.197 65 W CA 1.496 58.869 57.345 0.046 0.000 1.304 65 W CB -0.212 29.281 29.460 0.055 0.000 1.148 65 W HN -0.046 nan 8.180 nan 0.000 0.494 66 R N -0.140 120.450 120.500 0.150 0.000 2.117 66 R HA -0.227 4.114 4.340 0.000 0.000 0.243 66 R C 1.977 178.235 176.300 -0.070 0.000 1.143 66 R CA 1.900 57.992 56.100 -0.013 0.000 0.968 66 R CB -0.435 29.957 30.300 0.154 0.000 0.863 66 R HN 0.138 nan 8.270 nan 0.000 0.444 67 E N 0.518 120.706 120.200 -0.019 0.000 2.112 67 E HA -0.115 4.235 4.350 0.000 0.000 0.190 67 E C 1.782 178.344 176.600 -0.062 0.000 0.979 67 E CA 1.215 57.605 56.400 -0.018 0.000 0.814 67 E CB 0.122 29.831 29.700 0.015 0.000 0.762 67 E HN 0.243 nan 8.360 nan 0.000 0.460 68 Q N -0.228 119.510 119.800 -0.102 0.000 2.119 68 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 68 Q C 2.258 178.124 176.000 -0.224 0.000 0.972 68 Q CA 0.966 56.687 55.803 -0.137 0.000 0.847 68 Q CB -0.004 28.667 28.738 -0.112 0.000 0.903 68 Q HN 0.336 nan 8.270 nan 0.000 0.433 69 L N -0.433 120.573 121.223 -0.362 0.000 1.976 69 L HA -0.160 4.180 4.340 0.000 0.000 0.209 69 L C 2.374 179.176 176.870 -0.114 0.000 1.071 69 L CA 1.367 55.979 54.840 -0.379 0.000 0.746 69 L CB -0.876 40.892 42.059 -0.484 0.000 0.890 69 L HN 0.353 nan 8.230 nan 0.000 0.432 70 G N -1.078 107.726 108.800 0.007 0.000 2.485 70 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 70 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 70 G C 1.458 176.394 174.900 0.061 0.000 1.115 70 G CA 0.666 45.834 45.100 0.113 0.000 0.751 70 G HN 0.442 nan 8.290 nan 0.000 0.567 71 Q N -0.255 119.531 119.800 -0.024 0.000 2.187 71 Q HA 0.097 4.437 4.340 0.000 0.000 0.199 71 Q C 2.532 178.506 176.000 -0.043 0.000 0.957 71 Q CA 0.788 56.575 55.803 -0.026 0.000 0.857 71 Q CB 0.006 28.719 28.738 -0.043 0.000 0.929 71 Q HN 0.388 nan 8.270 nan 0.000 0.453 72 K N -0.020 120.305 120.400 -0.126 0.000 2.097 72 K HA -0.095 4.226 4.320 0.000 0.000 0.205 72 K C 1.682 178.170 176.600 -0.187 0.000 1.050 72 K CA 1.082 57.249 56.287 -0.200 0.000 0.938 72 K CB -0.052 32.246 32.500 -0.336 0.000 0.718 72 K HN 0.152 nan 8.250 nan 0.000 0.442 73 F N 1.439 121.358 119.950 -0.051 0.000 2.146 73 F HA -0.165 4.362 4.527 0.000 0.000 0.298 73 F C 2.515 178.319 175.800 0.007 0.000 1.096 73 F CA 0.781 58.764 58.000 -0.028 0.000 1.275 73 F CB -0.042 38.931 39.000 -0.045 0.000 1.008 73 F HN -0.022 nan 8.300 nan 0.000 0.480 74 E N 0.578 120.893 120.200 0.192 0.000 2.118 74 E HA -0.232 4.118 4.350 0.000 0.000 0.195 74 E C 1.939 178.626 176.600 0.145 0.000 0.992 74 E CA 1.273 57.752 56.400 0.131 0.000 0.804 74 E CB -0.256 29.482 29.700 0.064 0.000 0.741 74 E HN 0.341 nan 8.360 nan 0.000 0.458 75 E N 0.126 120.390 120.200 0.107 0.000 2.072 75 E HA -0.073 4.277 4.350 0.000 0.000 0.191 75 E C 2.055 178.762 176.600 0.179 0.000 0.985 75 E CA 1.024 57.512 56.400 0.147 0.000 0.801 75 E CB -0.353 29.388 29.700 0.068 0.000 0.750 75 E HN 0.315 nan 8.360 nan 0.000 0.452 76 I N 0.348 120.981 120.570 0.104 0.000 2.194 76 I HA -0.323 3.847 4.170 0.000 0.000 0.246 76 I C 2.790 178.986 176.117 0.131 0.000 1.093 76 I CA 1.651 63.007 61.300 0.093 0.000 1.355 76 I CB -0.356 37.687 38.000 0.073 0.000 1.046 76 I HN 0.136 nan 8.210 nan 0.000 0.413 77 R N 0.583 121.188 120.500 0.174 0.000 2.066 77 R HA -0.215 4.125 4.340 0.000 0.000 0.232 77 R C 2.423 178.840 176.300 0.194 0.000 1.131 77 R CA 1.601 57.801 56.100 0.166 0.000 0.955 77 R CB -0.467 29.928 30.300 0.159 0.000 0.851 77 R HN 0.581 nan 8.270 nan 0.000 0.432 78 W N 1.473 122.793 121.300 0.034 0.000 2.335 78 W HA -0.244 4.417 4.660 0.001 0.000 0.311 78 W C 1.350 177.885 176.519 0.027 0.000 1.213 78 W CA 1.216 58.573 57.345 0.019 0.000 1.274 78 W CB -0.287 29.177 29.460 0.007 0.000 1.148 78 W HN 0.144 nan 8.180 nan 0.000 0.498 79 L N 0.632 121.823 121.223 -0.054 0.000 2.083 79 L HA -0.259 4.081 4.340 0.000 0.000 0.209 79 L C 2.532 179.316 176.870 -0.143 0.000 1.083 79 L CA 1.304 56.023 54.840 -0.202 0.000 0.752 79 L CB -0.869 41.174 42.059 -0.027 0.000 0.899 79 L HN -0.035 nan 8.230 nan 0.000 0.433 80 I N -0.572 119.986 120.570 -0.019 0.000 2.315 80 I HA -0.222 3.948 4.170 0.000 0.000 0.248 80 I C 2.570 178.689 176.117 0.002 0.000 1.117 80 I CA 1.001 62.343 61.300 0.070 0.000 1.404 80 I CB -0.269 37.816 38.000 0.141 0.000 1.071 80 I HN 0.255 nan 8.210 nan 0.000 0.419 81 E N 0.750 120.887 120.200 -0.104 0.000 2.110 81 E HA -0.223 4.127 4.350 0.000 0.000 0.193 81 E C 2.006 178.424 176.600 -0.303 0.000 0.988 81 E CA 1.161 57.451 56.400 -0.182 0.000 0.804 81 E CB -0.159 29.443 29.700 -0.163 0.000 0.745 81 E HN 0.595 nan 8.360 nan 0.000 0.458 82 E N 0.459 120.372 120.200 -0.477 0.000 2.047 82 E HA -0.129 4.221 4.350 0.000 0.000 0.191 82 E C 2.398 178.874 176.600 -0.207 0.000 0.987 82 E CA 1.447 57.581 56.400 -0.444 0.000 0.799 82 E CB -0.121 29.196 29.700 -0.639 0.000 0.752 82 E HN 0.214 nan 8.360 nan 0.000 0.449 83 V N 0.630 120.449 119.914 -0.158 0.000 2.407 83 V HA -0.207 3.913 4.120 0.000 0.000 0.248 83 V C 2.326 178.312 176.094 -0.180 0.000 1.055 83 V CA 2.004 64.260 62.300 -0.073 0.000 1.049 83 V CB -0.527 31.328 31.823 0.055 0.000 0.662 83 V HN 0.060 nan 8.190 nan 0.000 0.455 84 R N 0.747 121.015 120.500 -0.386 0.000 2.148 84 R HA -0.185 4.156 4.340 0.000 0.000 0.227 84 R C 2.223 178.299 176.300 -0.373 0.000 1.103 84 R CA 2.185 57.807 56.100 -0.798 0.000 0.983 84 R CB -1.331 28.333 30.300 -1.059 0.000 0.874 84 R HN 0.828 nan 8.270 nan 0.000 0.451 85 H N -0.074 118.808 119.070 -0.313 0.000 2.428 85 H HA 0.157 4.713 4.556 0.000 0.000 0.296 85 H C 1.222 176.451 175.328 -0.166 0.000 1.062 85 H CA 1.391 57.308 56.048 -0.218 0.000 1.350 85 H CB 0.147 29.792 29.762 -0.194 0.000 1.403 85 H HN 0.136 nan 8.280 nan 0.000 0.533 86 R N 0.070 120.423 120.500 -0.246 0.000 2.323 86 R HA 0.101 4.441 4.340 0.000 0.000 0.198 86 R C -0.126 176.054 176.300 -0.199 0.000 0.988 86 R CA 0.156 56.105 56.100 -0.251 0.000 1.041 86 R CB 0.118 30.338 30.300 -0.134 0.000 0.926 86 R HN 0.307 nan 8.270 nan 0.000 0.476 87 L N 0.709 121.811 121.223 -0.200 0.000 2.352 87 L HA 0.378 4.718 4.340 0.000 0.000 0.269 87 L C 0.147 176.936 176.870 -0.135 0.000 1.034 87 L CA -0.881 53.876 54.840 -0.138 0.000 0.806 87 L CB 1.003 42.990 42.059 -0.119 0.000 1.244 87 L HN -0.280 nan 8.230 nan 0.000 0.447 88 K N 3.761 124.111 120.400 -0.084 0.000 2.559 88 K HA 0.604 4.925 4.320 0.000 0.000 0.249 88 K C -1.009 175.569 176.600 -0.036 0.000 0.958 88 K CA -0.191 56.055 56.287 -0.068 0.000 0.901 88 K CB 1.647 34.112 32.500 -0.058 0.000 1.124 88 K HN 0.565 nan 8.250 nan 0.000 0.437 89 I N -1.520 119.031 120.570 -0.031 0.000 3.095 89 I HA 0.557 4.728 4.170 0.000 0.000 0.310 89 I C 0.292 176.410 176.117 0.002 0.000 1.196 89 I CA -1.065 60.235 61.300 0.000 0.000 0.985 89 I CB 2.170 40.184 38.000 0.023 0.000 1.250 89 I HN 0.323 nan 8.210 nan 0.000 0.446 90 T N -1.689 112.877 114.554 0.019 0.000 2.902 90 T HA 0.354 4.704 4.350 0.000 0.000 0.280 90 T C 0.578 175.291 174.700 0.022 0.000 0.992 90 T CA -0.171 61.939 62.100 0.017 0.000 1.015 90 T CB 1.854 70.736 68.868 0.022 0.000 1.044 90 T HN 0.790 nan 8.240 nan 0.000 0.520 91 E N 0.159 120.369 120.200 0.016 0.000 2.347 91 E HA 0.020 4.370 4.350 0.000 0.000 0.196 91 E C 1.198 177.811 176.600 0.022 0.000 1.008 91 E CA 0.702 57.110 56.400 0.014 0.000 0.852 91 E CB -0.082 29.623 29.700 0.009 0.000 0.783 91 E HN 0.609 nan 8.360 nan 0.000 0.505 92 N N -0.006 118.712 118.700 0.030 0.000 2.235 92 N HA 0.037 4.777 4.740 0.000 0.000 0.231 92 N C -0.871 174.677 175.510 0.063 0.000 1.177 92 N CA 0.209 53.282 53.050 0.039 0.000 0.874 92 N CB 0.426 38.934 38.487 0.035 0.000 1.097 92 N HN 0.055 nan 8.380 nan 0.000 0.518 93 S N -0.093 115.651 115.700 0.073 0.000 2.558 93 S HA -0.059 4.411 4.470 0.000 0.000 0.291 93 S C 1.332 176.028 174.600 0.161 0.000 1.306 93 S CA -0.526 57.745 58.200 0.119 0.000 1.056 93 S CB 0.279 63.548 63.200 0.116 0.000 0.836 93 S HN 0.284 nan 8.310 nan 0.000 0.504 94 F N 1.885 121.851 119.950 0.027 0.000 2.192 94 F HA -0.123 4.404 4.527 0.000 0.000 0.301 94 F C 2.180 178.004 175.800 0.040 0.000 1.079 94 F CA 2.094 60.108 58.000 0.023 0.000 1.303 94 F CB -0.313 38.693 39.000 0.011 0.000 1.024 94 F HN 0.847 nan 8.300 nan 0.000 0.494 95 E N 0.135 120.455 120.200 0.201 0.000 2.051 95 E HA -0.294 4.057 4.350 0.000 0.000 0.192 95 E C 2.220 178.896 176.600 0.126 0.000 0.991 95 E CA 1.465 57.929 56.400 0.106 0.000 0.799 95 E CB -0.331 29.512 29.700 0.238 0.000 0.748 95 E HN 0.505 nan 8.360 nan 0.000 0.449 96 Q N 0.730 120.607 119.800 0.129 0.000 2.045 96 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 96 Q C 2.001 178.024 176.000 0.039 0.000 0.991 96 Q CA 2.228 58.094 55.803 0.106 0.000 0.851 96 Q CB -0.475 28.293 28.738 0.050 0.000 0.911 96 Q HN 0.482 nan 8.270 nan 0.000 0.418 97 I N -0.181 120.359 120.570 -0.050 0.000 2.208 97 I HA -0.309 3.861 4.170 0.000 0.000 0.245 97 I C 2.055 178.066 176.117 -0.178 0.000 1.097 97 I CA 1.676 62.917 61.300 -0.099 0.000 1.363 97 I CB -0.483 37.450 38.000 -0.112 0.000 1.051 97 I HN 0.287 nan 8.210 nan 0.000 0.413 98 T N 0.495 114.835 114.554 -0.357 0.000 2.777 98 T HA -0.127 4.224 4.350 0.000 0.000 0.266 98 T C 1.679 176.222 174.700 -0.261 0.000 1.040 98 T CA 1.351 63.189 62.100 -0.436 0.000 1.141 98 T CB -0.378 68.032 68.868 -0.763 0.000 0.868 98 T HN 0.150 nan 8.240 nan 0.000 0.444 99 F N 1.149 121.004 119.950 -0.159 0.000 2.102 99 F HA -0.043 4.485 4.527 0.000 0.000 0.298 99 F C 2.533 178.287 175.800 -0.076 0.000 1.105 99 F CA 1.175 59.118 58.000 -0.095 0.000 1.239 99 F CB -0.431 38.526 39.000 -0.072 0.000 0.991 99 F HN 0.071 nan 8.300 nan 0.000 0.474 100 M N -0.638 119.042 119.600 0.133 0.000 2.149 100 M HA -0.289 4.191 4.480 0.000 0.000 0.261 100 M C 2.283 178.592 176.300 0.015 0.000 1.064 100 M CA 1.685 57.019 55.300 0.057 0.000 1.102 100 M CB -0.541 32.074 32.600 0.025 0.000 1.369 100 M HN 0.237 nan 8.290 nan 0.000 0.408 101 Q N -0.097 119.687 119.800 -0.026 0.000 2.172 101 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 101 Q C 1.932 177.909 176.000 -0.038 0.000 0.964 101 Q CA 1.308 57.085 55.803 -0.044 0.000 0.855 101 Q CB 0.088 28.778 28.738 -0.080 0.000 0.918 101 Q HN 0.526 nan 8.270 nan 0.000 0.444 102 A N 0.518 123.312 122.820 -0.044 0.000 1.897 102 A HA -0.082 4.238 4.320 0.000 0.000 0.215 102 A C 1.976 179.566 177.584 0.010 0.000 1.181 102 A CA 0.710 52.725 52.037 -0.036 0.000 0.620 102 A CB -0.541 18.413 19.000 -0.075 0.000 0.821 102 A HN 0.400 nan 8.150 nan 0.000 0.443 103 L N -0.535 120.715 121.223 0.044 0.000 2.046 103 L HA -0.273 4.067 4.340 0.000 0.000 0.208 103 L C 2.900 179.783 176.870 0.022 0.000 1.077 103 L CA 1.678 56.550 54.840 0.054 0.000 0.747 103 L CB -0.598 41.503 42.059 0.071 0.000 0.896 103 L HN 0.485 nan 8.230 nan 0.000 0.432 104 Q N -0.655 119.150 119.800 0.009 0.000 2.124 104 Q HA -0.235 4.106 4.340 0.000 0.000 0.202 104 Q C 2.194 178.182 176.000 -0.020 0.000 0.977 104 Q CA 1.211 57.011 55.803 -0.006 0.000 0.850 104 Q CB -0.213 28.520 28.738 -0.009 0.000 0.901 104 Q HN 0.319 nan 8.270 nan 0.000 0.429 105 L N 0.233 121.444 121.223 -0.021 0.000 2.109 105 L HA -0.095 4.245 4.340 0.000 0.000 0.207 105 L C 1.913 178.754 176.870 -0.048 0.000 1.086 105 L CA 1.162 55.983 54.840 -0.031 0.000 0.760 105 L CB -0.454 41.590 42.059 -0.025 0.000 0.910 105 L HN 0.186 nan 8.230 nan 0.000 0.437 106 L N -0.879 120.327 121.223 -0.028 0.000 2.017 106 L HA -0.169 4.171 4.340 0.000 0.000 0.208 106 L C 2.362 179.169 176.870 -0.104 0.000 1.073 106 L CA 1.751 56.570 54.840 -0.035 0.000 0.745 106 L CB -0.761 41.323 42.059 0.041 0.000 0.894 106 L HN 0.229 nan 8.230 nan 0.000 0.432 107 L N -0.739 120.447 121.223 -0.062 0.000 2.079 107 L HA -0.243 4.097 4.340 0.000 0.000 0.210 107 L C 2.546 179.351 176.870 -0.109 0.000 1.081 107 L CA 1.706 56.502 54.840 -0.074 0.000 0.752 107 L CB -0.534 41.505 42.059 -0.034 0.000 0.896 107 L HN 0.432 nan 8.230 nan 0.000 0.433 108 E N -0.020 120.121 120.200 -0.098 0.000 2.072 108 E HA -0.167 4.183 4.350 0.000 0.000 0.190 108 E C 2.247 178.759 176.600 -0.148 0.000 0.982 108 E CA 1.174 57.518 56.400 -0.094 0.000 0.803 108 E CB 0.173 29.835 29.700 -0.064 0.000 0.755 108 E HN 0.257 nan 8.360 nan 0.000 0.453 109 V N 1.379 121.166 119.914 -0.213 0.000 2.358 109 V HA -0.232 3.888 4.120 0.000 0.000 0.246 109 V C 2.401 178.196 176.094 -0.499 0.000 1.047 109 V CA 2.201 64.311 62.300 -0.318 0.000 1.035 109 V CB -0.513 31.108 31.823 -0.338 0.000 0.658 109 V HN 0.365 nan 8.190 nan 0.000 0.452 110 E N -0.407 119.416 120.200 -0.628 0.000 2.118 110 E HA -0.261 4.089 4.350 0.000 0.000 0.195 110 E C 2.302 178.763 176.600 -0.232 0.000 0.992 110 E CA 1.255 57.343 56.400 -0.520 0.000 0.804 110 E CB -0.026 29.459 29.700 -0.358 0.000 0.741 110 E HN 0.580 nan 8.360 nan 0.000 0.458 111 Q N 0.205 119.908 119.800 -0.161 0.000 2.170 111 Q HA -0.190 4.150 4.340 0.000 0.000 0.203 111 Q C 1.943 177.909 176.000 -0.058 0.000 0.976 111 Q CA 1.241 56.995 55.803 -0.083 0.000 0.858 111 Q CB -0.100 28.605 28.738 -0.056 0.000 0.907 111 Q HN 0.478 nan 8.270 nan 0.000 0.433 112 E N 0.399 120.548 120.200 -0.084 0.000 2.072 112 E HA -0.069 4.282 4.350 0.000 0.000 0.190 112 E C 2.052 178.651 176.600 -0.002 0.000 0.982 112 E CA 0.348 56.727 56.400 -0.035 0.000 0.803 112 E CB 0.005 29.669 29.700 -0.061 0.000 0.755 112 E HN 0.291 nan 8.360 nan 0.000 0.453 113 I N 0.692 121.221 120.570 -0.070 0.000 2.454 113 I HA -0.251 3.919 4.170 0.000 0.000 0.254 113 I C 2.555 178.719 176.117 0.078 0.000 1.156 113 I CA 0.850 62.142 61.300 -0.014 0.000 1.433 113 I CB -0.114 37.843 38.000 -0.072 0.000 1.082 113 I HN 0.007 nan 8.210 nan 0.000 0.432 114 R N -0.227 120.296 120.500 0.038 0.000 2.193 114 R HA -0.068 4.272 4.340 0.000 0.000 0.213 114 R C 1.782 178.139 176.300 0.095 0.000 1.055 114 R CA 1.225 57.359 56.100 0.057 0.000 0.995 114 R CB 0.116 30.427 30.300 0.018 0.000 0.893 114 R HN 0.174 nan 8.270 nan 0.000 0.459 115 T N 0.100 114.723 114.554 0.113 0.000 3.001 115 T HA 0.088 4.439 4.350 0.000 0.000 0.251 115 T C 0.086 174.885 174.700 0.165 0.000 1.040 115 T CA -0.408 61.756 62.100 0.106 0.000 0.985 115 T CB -0.012 68.896 68.868 0.068 0.000 1.011 115 T HN 0.044 nan 8.240 nan 0.000 0.509 116 F N 0.000 119.972 119.950 0.036 0.000 2.286 116 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 116 F CA 0.000 58.033 58.000 0.054 0.000 1.383 116 F CB 0.000 39.056 39.000 0.092 0.000 1.145 116 F HN 0.000 nan 8.300 nan 0.000 0.574