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 2k1o_1_B DATA FIRST_RESID 21 DATA SEQUENCE KRNFSVTFYL SKEEHDVLRR LADEEVESVN SFVKRHILKT IIYKKGTNQD DATA SEQUENCE SSIN 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 21 K HA 0.000 4.347 4.320 0.044 0.000 0.191 21 K C 0.000 176.634 176.600 0.057 0.000 0.988 21 K CA 0.000 56.314 56.287 0.045 0.000 0.838 21 K CB 0.000 32.529 32.500 0.048 0.000 1.064 22 R N 1.281 121.830 120.500 0.081 0.000 2.863 22 R HA 0.027 4.390 4.340 0.040 0.000 0.273 22 R C -0.031 176.353 176.300 0.139 0.000 1.057 22 R CA -0.354 55.797 56.100 0.085 0.000 1.191 22 R CB 0.376 30.732 30.300 0.093 0.000 1.104 22 R HN 0.190 8.515 8.270 0.092 0.000 0.519 23 N N 0.218 118.973 118.700 0.091 0.000 2.265 23 N HA 0.191 5.068 4.740 0.228 0.000 0.300 23 N C -1.217 174.326 175.510 0.054 0.000 1.148 23 N CA -0.384 52.745 53.050 0.132 0.000 0.772 23 N CB 1.587 40.108 38.487 0.056 0.000 1.434 23 N HN 0.078 8.455 8.380 -0.004 0.000 0.481 24 F N 0.086 120.041 119.950 0.009 0.000 2.540 24 F HA 0.225 4.759 4.527 0.011 0.000 0.317 24 F C -0.065 175.745 175.800 0.017 0.000 1.104 24 F CA -0.499 57.509 58.000 0.012 0.000 0.913 24 F CB 2.073 41.081 39.000 0.012 0.000 1.170 24 F HN -0.008 8.488 8.300 0.327 0.000 0.450 25 S N 3.400 119.177 115.700 0.129 0.000 2.607 25 S HA 0.229 4.751 4.470 0.088 0.000 0.303 25 S C -1.152 173.513 174.600 0.109 0.000 1.086 25 S CA -0.600 57.650 58.200 0.084 0.000 0.995 25 S CB 1.625 64.835 63.200 0.017 0.000 1.084 25 S HN 0.087 8.434 8.310 0.061 0.000 0.507 26 V N 2.884 122.858 119.914 0.101 0.000 2.623 26 V HA 0.182 4.395 4.120 0.155 0.000 0.304 26 V C -0.830 175.329 176.094 0.109 0.000 1.054 26 V CA 0.027 62.417 62.300 0.149 0.000 0.882 26 V CB 2.058 34.005 31.823 0.206 0.000 1.002 26 V HN 0.062 8.297 8.190 0.075 0.000 0.424 27 T N 3.595 118.227 114.554 0.129 0.000 2.952 27 T HA 0.342 4.563 4.350 -0.215 0.000 0.305 27 T C -1.134 173.632 174.700 0.110 0.000 1.064 27 T CA -0.068 62.016 62.100 -0.027 0.000 1.008 27 T CB 0.997 69.824 68.868 -0.068 0.000 1.078 27 T HN 0.055 8.402 8.240 0.179 0.000 0.459 28 F N 2.275 122.179 119.950 -0.077 0.000 3.169 28 F HA 0.217 4.746 4.527 0.003 0.000 0.325 28 F C -2.483 173.252 175.800 -0.108 0.000 1.175 28 F CA -1.010 56.971 58.000 -0.032 0.000 0.887 28 F CB 0.844 39.869 39.000 0.042 0.000 1.457 28 F HN -0.291 7.604 8.300 -0.674 0.000 0.496 29 Y N -0.352 120.125 120.300 0.296 0.000 2.499 29 Y HA 0.280 4.867 4.550 0.061 0.000 0.347 29 Y C -0.901 175.168 175.900 0.281 0.000 0.987 29 Y CA -0.265 57.940 58.100 0.174 0.000 1.044 29 Y CB 1.754 40.279 38.460 0.108 0.000 1.245 29 Y HN -0.088 8.568 8.280 0.627 0.000 0.461 30 L N 1.483 122.964 121.223 0.431 0.000 2.301 30 L HA 0.391 5.013 4.340 0.293 -0.106 0.264 30 L C -0.710 176.295 176.870 0.224 0.000 1.016 30 L CA -1.473 53.563 54.840 0.326 0.000 0.821 30 L CB 3.403 45.679 42.059 0.363 0.000 1.346 30 L HN 0.180 8.672 8.230 0.436 0.000 0.429 31 S N 0.686 116.483 115.700 0.161 0.000 2.603 31 S HA 0.146 4.657 4.470 0.068 0.000 0.268 31 S C 0.701 175.362 174.600 0.102 0.000 1.317 31 S CA -0.462 57.797 58.200 0.098 0.000 1.012 31 S CB 1.294 64.537 63.200 0.072 0.000 0.926 31 S HN 0.422 9.223 8.310 0.167 -0.390 0.539 32 K N 3.286 123.719 120.400 0.056 0.000 2.044 32 K HA -0.395 3.941 4.320 0.028 0.000 0.210 32 K C 2.053 178.697 176.600 0.072 0.000 1.049 32 K CA 3.752 60.066 56.287 0.044 0.000 0.927 32 K CB -0.435 32.075 32.500 0.017 0.000 0.713 32 K HN 0.606 8.878 8.250 0.036 0.000 0.443 33 E N -1.361 118.876 120.200 0.062 0.000 2.072 33 E HA -0.178 4.201 4.350 0.048 0.000 0.190 33 E C 2.206 178.849 176.600 0.071 0.000 0.982 33 E CA 2.768 59.201 56.400 0.055 0.000 0.803 33 E CB -0.758 28.964 29.700 0.038 0.000 0.755 33 E HN 0.462 8.852 8.360 0.050 0.000 0.453 34 E N -0.380 119.872 120.200 0.086 0.000 2.106 34 E HA -0.279 4.105 4.350 0.058 0.000 0.192 34 E C 2.256 178.922 176.600 0.110 0.000 0.984 34 E CA 2.755 59.206 56.400 0.086 0.000 0.806 34 E CB -0.685 29.067 29.700 0.087 0.000 0.750 34 E HN 0.345 8.757 8.360 0.086 0.000 0.458 35 H N 1.170 120.271 119.070 0.053 0.000 2.357 35 H HA -0.246 4.346 4.556 0.060 0.000 0.301 35 H C 1.855 177.194 175.328 0.017 0.000 1.082 35 H CA 4.067 60.144 56.048 0.047 0.000 1.342 35 H CB 0.433 30.227 29.762 0.053 0.000 1.389 35 H HN -0.021 8.403 8.280 0.241 0.000 0.511 36 D N -0.752 119.761 120.400 0.189 0.000 2.117 36 D HA -0.292 4.423 4.640 0.125 0.000 0.197 36 D C 2.353 178.667 176.300 0.023 0.000 0.987 36 D CA 3.455 57.514 54.000 0.099 0.000 0.829 36 D CB -0.099 40.741 40.800 0.067 0.000 0.961 36 D HN -0.219 8.261 8.370 0.185 0.000 0.460 37 V N 0.785 120.709 119.914 0.016 0.000 2.295 37 V HA -0.466 3.640 4.120 -0.022 0.000 0.246 37 V C 1.701 177.760 176.094 -0.060 0.000 1.049 37 V CA 4.538 66.830 62.300 -0.015 0.000 1.024 37 V CB -0.033 31.793 31.823 0.004 0.000 0.648 37 V HN 0.025 8.240 8.190 0.041 0.000 0.447 38 L N -1.853 119.331 121.223 -0.064 0.000 2.131 38 L HA -0.399 3.887 4.340 -0.089 0.000 0.210 38 L C 2.216 178.928 176.870 -0.263 0.000 1.092 38 L CA 3.017 57.788 54.840 -0.115 0.000 0.759 38 L CB -0.854 41.172 42.059 -0.056 0.000 0.903 38 L HN -0.133 8.078 8.230 -0.030 0.000 0.435 39 R N -0.545 119.840 120.500 -0.192 0.000 2.081 39 R HA -0.361 3.853 4.340 -0.210 0.000 0.235 39 R C 2.123 178.306 176.300 -0.194 0.000 1.131 39 R CA 3.285 59.285 56.100 -0.166 0.000 0.960 39 R CB -0.474 29.814 30.300 -0.021 0.000 0.856 39 R HN 0.436 8.453 8.270 -0.125 0.178 0.436 40 R N -0.519 119.890 120.500 -0.151 0.000 2.073 40 R HA -0.262 4.008 4.340 -0.116 0.000 0.234 40 R C 2.500 178.669 176.300 -0.219 0.000 1.134 40 R CA 3.584 59.600 56.100 -0.140 0.000 0.952 40 R CB -0.341 29.910 30.300 -0.081 0.000 0.850 40 R HN -0.216 7.989 8.270 -0.108 0.000 0.433 41 L N -2.751 118.298 121.223 -0.291 0.000 2.083 41 L HA -0.317 3.895 4.340 -0.213 0.000 0.209 41 L C 1.506 177.860 176.870 -0.861 0.000 1.083 41 L CA 2.915 57.518 54.840 -0.394 0.000 0.752 41 L CB -0.529 41.383 42.059 -0.244 0.000 0.899 41 L HN -0.054 8.035 8.230 -0.236 0.000 0.433 42 A N -1.436 120.649 122.820 -1.224 0.000 1.855 42 A HA -0.314 3.078 4.320 -1.546 0.000 0.215 42 A C 1.224 178.567 177.584 -0.401 0.000 1.191 42 A CA 2.873 54.256 52.037 -1.091 0.000 0.613 42 A CB -0.187 18.377 19.000 -0.727 0.000 0.829 42 A HN 0.065 7.520 8.150 -0.981 0.107 0.442 43 D N -1.802 118.435 120.400 -0.271 0.000 2.221 43 D HA -0.304 4.274 4.640 -0.102 0.000 0.204 43 D C 2.208 178.447 176.300 -0.102 0.000 0.982 43 D CA 2.818 56.735 54.000 -0.138 0.000 0.857 43 D CB 0.075 40.812 40.800 -0.106 0.000 0.934 43 D HN 0.031 8.111 8.370 -0.300 0.110 0.475 44 E N -2.460 117.668 120.200 -0.121 0.000 2.209 44 E HA -0.238 4.084 4.350 -0.046 0.000 0.196 44 E C 0.974 177.558 176.600 -0.026 0.000 0.993 44 E CA 2.038 58.400 56.400 -0.064 0.000 0.819 44 E CB 0.278 29.941 29.700 -0.062 0.000 0.745 44 E HN -0.378 7.856 8.360 -0.181 0.017 0.477 45 E N -4.737 115.450 120.200 -0.022 0.000 3.001 45 E HA 0.123 4.489 4.350 0.027 0.000 0.211 45 E C -0.024 176.599 176.600 0.038 0.000 1.026 45 E CA 0.431 56.850 56.400 0.031 0.000 1.614 45 E CB 4.100 33.853 29.700 0.088 0.000 1.672 45 E HN -0.032 8.132 8.360 -0.070 0.154 0.869 46 V N -2.009 117.929 119.914 0.040 0.000 2.629 46 V HA 0.287 4.431 4.120 0.040 0.000 0.263 46 V C -0.991 175.115 176.094 0.019 0.000 0.959 46 V CA -0.835 61.500 62.300 0.058 0.000 0.869 46 V CB 0.664 32.562 31.823 0.124 0.000 1.060 46 V HN -0.038 8.155 8.190 0.005 0.000 0.474 47 E N 1.419 121.611 120.200 -0.014 0.000 2.331 47 E HA -0.364 3.928 4.350 -0.095 0.002 0.199 47 E C 0.152 176.740 176.600 -0.020 0.000 1.008 47 E CA 1.667 58.042 56.400 -0.043 0.000 0.843 47 E CB -0.186 29.496 29.700 -0.031 0.000 0.761 47 E HN 0.172 8.528 8.360 -0.008 0.000 0.507 48 S N -0.431 115.281 115.700 0.019 0.000 2.670 48 S HA -0.064 4.421 4.470 0.025 0.000 0.328 48 S C 0.508 175.147 174.600 0.064 0.000 1.179 48 S CA -1.033 57.190 58.200 0.038 0.000 1.194 48 S CB -0.571 62.657 63.200 0.046 0.000 1.359 48 S HN -0.492 7.773 8.310 0.030 0.063 0.555 49 V N 7.715 127.647 119.914 0.031 0.000 2.332 49 V HA -0.485 3.652 4.120 0.028 0.000 0.248 49 V C 1.240 177.380 176.094 0.077 0.000 1.055 49 V CA 3.958 66.270 62.300 0.020 0.000 1.038 49 V CB -0.221 31.551 31.823 -0.085 0.000 0.651 49 V HN -0.096 8.102 8.190 0.014 0.000 0.450 50 N N -2.115 116.612 118.700 0.045 0.000 2.188 50 N HA -0.339 4.415 4.740 0.024 0.000 0.184 50 N C 1.531 177.082 175.510 0.070 0.000 1.018 50 N CA 3.055 56.127 53.050 0.035 0.000 0.858 50 N CB -1.323 37.162 38.487 -0.004 0.000 0.989 50 N HN 0.421 8.823 8.380 0.036 0.000 0.426 51 S N 0.966 116.717 115.700 0.084 0.000 2.368 51 S HA -0.267 4.241 4.470 0.063 0.000 0.224 51 S C 1.902 176.577 174.600 0.125 0.000 1.029 51 S CA 2.828 61.081 58.200 0.089 0.000 0.988 51 S CB -0.002 63.245 63.200 0.079 0.000 0.838 51 S HN -0.686 7.670 8.310 0.077 0.000 0.462 52 F N 2.990 122.950 119.950 0.016 0.000 2.126 52 F HA -0.347 4.203 4.527 0.039 0.000 0.299 52 F C 0.965 176.800 175.800 0.058 0.000 1.096 52 F CA 3.760 61.776 58.000 0.026 0.000 1.255 52 F CB 0.122 39.120 39.000 -0.004 0.000 0.997 52 F HN 0.132 8.602 8.300 0.282 0.000 0.479 53 V N -0.019 119.960 119.914 0.109 0.000 2.295 53 V HA -0.631 3.489 4.120 0.000 0.000 0.246 53 V C 1.452 177.587 176.094 0.068 0.000 1.049 53 V CA 4.965 67.308 62.300 0.071 0.000 1.024 53 V CB -0.443 31.472 31.823 0.154 0.000 0.648 53 V HN 0.239 8.567 8.190 0.230 0.000 0.447 54 K N -0.200 120.239 120.400 0.065 0.000 2.044 54 K HA -0.461 3.901 4.320 0.071 0.000 0.210 54 K C 2.119 178.722 176.600 0.005 0.000 1.049 54 K CA 3.792 60.108 56.287 0.049 0.000 0.927 54 K CB -0.199 32.330 32.500 0.048 0.000 0.713 54 K HN -0.034 8.261 8.250 0.076 0.000 0.443 55 R N -2.829 117.652 120.500 -0.031 0.000 2.081 55 R HA -0.377 3.940 4.340 -0.039 0.000 0.235 55 R C 2.444 178.680 176.300 -0.107 0.000 1.131 55 R CA 3.538 59.597 56.100 -0.068 0.000 0.960 55 R CB -0.248 30.005 30.300 -0.079 0.000 0.856 55 R HN 0.167 8.425 8.270 -0.020 0.000 0.436 56 H N 0.772 119.674 119.070 -0.280 0.000 2.319 56 H HA -0.276 4.130 4.556 -0.251 0.000 0.299 56 H C 2.224 177.480 175.328 -0.120 0.000 1.092 56 H CA 3.935 59.830 56.048 -0.255 0.000 1.302 56 H CB -0.044 29.512 29.762 -0.343 0.000 1.373 56 H HN -0.060 8.106 8.280 -0.190 0.000 0.497 57 I N -0.367 120.141 120.570 -0.103 0.000 2.163 57 I HA -0.521 3.539 4.170 -0.182 0.000 0.240 57 I C 1.889 177.941 176.117 -0.108 0.000 1.081 57 I CA 4.367 65.603 61.300 -0.106 0.000 1.353 57 I CB -0.162 37.844 38.000 0.009 0.000 1.054 57 I HN -0.086 8.142 8.210 0.030 0.000 0.407 58 L N -0.632 120.553 121.223 -0.064 0.000 1.971 58 L HA -0.477 3.843 4.340 -0.032 0.000 0.215 58 L C 2.076 178.923 176.870 -0.038 0.000 1.072 58 L CA 3.650 58.466 54.840 -0.041 0.000 0.758 58 L CB -1.403 40.641 42.059 -0.024 0.000 0.889 58 L HN 0.165 8.369 8.230 -0.043 0.000 0.433 59 K N -1.007 119.365 120.400 -0.048 0.000 2.103 59 K HA -0.286 4.218 4.320 0.137 -0.102 0.207 59 K C 2.437 179.010 176.600 -0.045 0.000 1.048 59 K CA 2.692 58.988 56.287 0.015 0.000 0.930 59 K CB -0.241 32.256 32.500 -0.005 0.000 0.716 59 K HN 0.158 8.365 8.250 -0.073 0.000 0.444 60 T N -0.524 113.929 114.554 -0.168 0.000 2.812 60 T HA -0.260 3.988 4.350 -0.170 0.000 0.264 60 T C 1.635 176.273 174.700 -0.102 0.000 1.042 60 T CA 3.136 65.127 62.100 -0.182 0.000 1.140 60 T CB 0.398 69.090 68.868 -0.292 0.000 0.870 60 T HN -0.487 7.597 8.240 -0.235 0.015 0.445 61 I N -1.246 119.277 120.570 -0.079 0.000 2.406 61 I HA -0.103 4.036 4.170 -0.052 0.000 0.249 61 I C 0.564 176.671 176.117 -0.017 0.000 1.122 61 I CA 1.332 62.603 61.300 -0.048 0.000 1.431 61 I CB 0.965 38.937 38.000 -0.046 0.000 1.087 61 I HN -0.123 8.030 8.210 -0.094 0.000 0.424 62 I N -2.442 118.135 120.570 0.011 0.000 2.775 62 I HA 0.134 4.332 4.170 0.046 0.000 0.295 62 I C -2.596 173.598 176.117 0.127 0.000 1.287 62 I CA -0.342 60.985 61.300 0.045 0.000 1.029 62 I CB 2.938 40.944 38.000 0.009 0.000 1.282 62 I HN -0.101 8.113 8.210 0.007 0.000 0.426 63 Y N 6.003 126.279 120.300 -0.040 0.000 2.610 63 Y HA 0.091 4.619 4.550 -0.037 0.000 0.254 63 Y C -1.072 174.812 175.900 -0.027 0.000 1.110 63 Y CA 0.225 58.304 58.100 -0.035 0.000 1.238 63 Y CB 1.012 39.451 38.460 -0.036 0.000 1.322 63 Y HN 0.221 8.596 8.280 0.159 0.000 0.547 64 K N 0.247 120.642 120.400 -0.009 0.000 3.209 64 K HA 0.075 4.336 4.320 -0.098 0.000 0.202 64 K C -1.055 175.522 176.600 -0.039 0.000 1.109 64 K CA -0.400 55.862 56.287 -0.041 0.000 0.968 64 K CB 0.278 32.783 32.500 0.010 0.000 0.732 64 K HN -0.258 8.010 8.250 0.030 0.000 0.450 65 K N 0.397 120.767 120.400 -0.051 0.000 2.489 65 K HA -0.120 4.183 4.320 -0.028 0.000 0.278 65 K C 0.978 177.554 176.600 -0.039 0.000 1.000 65 K CA 0.117 56.380 56.287 -0.040 0.000 1.012 65 K CB 0.716 33.190 32.500 -0.043 0.000 0.903 65 K HN -0.406 7.800 8.250 -0.073 0.000 0.485 66 G N 4.039 112.822 108.800 -0.028 0.000 2.408 66 G HA2 -0.095 3.850 3.960 -0.024 0.000 0.217 66 G HA3 -0.095 3.853 3.960 -0.020 0.000 0.217 66 G C -0.625 174.260 174.900 -0.024 0.000 1.150 66 G CA 0.897 45.982 45.100 -0.024 0.000 0.776 66 G HN 0.404 8.679 8.290 -0.025 0.000 0.542 67 T N -2.127 112.413 114.554 -0.024 0.000 2.894 67 T HA 0.120 4.456 4.350 -0.022 0.000 0.309 67 T C -2.206 172.481 174.700 -0.021 0.000 1.208 67 T CA -0.651 61.437 62.100 -0.020 0.000 1.016 67 T CB 2.299 71.159 68.868 -0.014 0.000 1.192 67 T HN -0.746 7.480 8.240 -0.023 0.000 0.491 68 N N -0.126 118.563 118.700 -0.019 0.000 2.628 68 N HA 0.083 4.814 4.740 -0.016 0.000 0.299 68 N C -0.680 174.823 175.510 -0.011 0.000 1.834 68 N CA -0.407 52.632 53.050 -0.018 0.000 0.871 68 N CB 0.333 38.803 38.487 -0.028 0.000 1.377 68 N HN -0.112 8.257 8.380 -0.018 0.000 0.493 69 Q N 0.951 120.747 119.800 -0.006 0.000 2.540 69 Q HA -0.031 4.306 4.340 -0.004 0.000 0.256 69 Q C -0.445 175.555 176.000 0.000 0.000 1.084 69 Q CA 0.710 56.512 55.803 -0.003 0.000 0.956 69 Q CB 0.662 29.400 28.738 0.000 0.000 1.303 69 Q HN -0.186 8.080 8.270 -0.006 0.000 0.509 70 D N -0.124 120.277 120.400 0.001 0.000 2.552 70 D HA 0.246 4.889 4.640 0.005 0.000 0.239 70 D C -0.531 175.771 176.300 0.004 0.000 1.139 70 D CA -0.709 53.293 54.000 0.003 0.000 0.914 70 D CB 1.958 42.759 40.800 0.002 0.000 1.461 70 D HN -0.027 8.343 8.370 0.000 0.000 0.462 71 S N -0.810 114.893 115.700 0.005 0.000 2.960 71 S HA 0.074 4.546 4.470 0.003 0.000 0.256 71 S C -0.439 174.163 174.600 0.003 0.000 1.017 71 S CA -0.186 58.016 58.200 0.004 0.000 1.144 71 S CB 1.167 64.370 63.200 0.005 0.000 1.109 71 S HN -0.023 8.290 8.310 0.006 0.000 0.638 72 S N 1.647 117.349 115.700 0.004 0.000 2.568 72 S HA 0.128 4.600 4.470 0.003 0.000 0.282 72 S C -1.019 173.582 174.600 0.002 0.000 1.338 72 S CA -0.065 58.136 58.200 0.003 0.000 1.045 72 S CB 0.369 63.571 63.200 0.004 0.000 0.873 72 S HN -0.144 8.168 8.310 0.004 0.000 0.516 73 I N 1.165 121.736 120.570 0.002 0.000 3.095 73 I HA 0.426 4.597 4.170 0.001 0.000 0.310 73 I C -0.797 175.321 176.117 0.001 0.000 1.196 73 I CA -1.298 60.003 61.300 0.001 0.000 0.985 73 I CB 1.460 39.461 38.000 0.001 0.000 1.250 73 I HN 0.403 8.615 8.210 0.002 0.000 0.446 74 N N 0.000 118.701 118.700 0.001 0.000 1.763 74 N HA 0.000 4.741 4.740 0.001 0.000 0.220 74 N CA 0.000 53.050 53.050 0.001 0.000 0.885 74 N CB 0.000 38.487 38.487 0.001 0.000 1.341 74 N HN 0.000 8.380 8.380 0.001 0.000 0.667