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 2q5d_1_C DATA FIRST_RESID 26 DATA SEQUENCE PRLSQYKSKY XXXEQSERRR RLLELQKSKR LDYVNHARR 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.302 177.300 0.004 0.000 1.155 26 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 26 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 27 R N -0.158 120.346 120.500 0.007 0.000 2.508 27 R HA 0.312 4.653 4.340 0.003 0.000 0.300 27 R C 1.298 177.618 176.300 0.034 0.000 0.970 27 R CA -0.175 55.935 56.100 0.017 0.000 1.102 27 R CB 0.323 30.634 30.300 0.018 0.000 1.246 27 R HN 0.009 nan 8.270 nan 0.000 0.539 28 L N 1.373 122.613 121.223 0.028 0.000 2.283 28 L HA -0.231 4.111 4.340 0.003 0.000 0.217 28 L C 1.511 178.428 176.870 0.078 0.000 1.104 28 L CA 1.814 56.683 54.840 0.049 0.000 0.772 28 L CB -0.275 41.800 42.059 0.026 0.000 0.899 28 L HN 0.074 nan 8.230 nan 0.000 0.439 29 S N -1.363 114.367 115.700 0.050 0.000 2.423 29 S HA -0.172 4.299 4.470 0.003 0.000 0.231 29 S C 1.687 176.310 174.600 0.039 0.000 1.014 29 S CA 1.239 59.463 58.200 0.040 0.000 0.965 29 S CB -0.278 62.933 63.200 0.019 0.000 0.785 29 S HN 0.674 nan 8.310 nan 0.000 0.495 30 Q N -0.171 119.660 119.800 0.052 0.000 2.204 30 Q HA 0.113 4.455 4.340 0.003 0.000 0.198 30 Q C 0.287 176.332 176.000 0.076 0.000 0.946 30 Q CA 0.087 55.915 55.803 0.042 0.000 0.859 30 Q CB -0.199 28.559 28.738 0.033 0.000 0.946 30 Q HN 0.626 nan 8.270 nan 0.000 0.474 31 Y N 3.344 123.639 120.300 -0.008 0.000 2.805 31 Y HA -0.137 4.413 4.550 -0.001 0.000 0.331 31 Y C 0.066 175.965 175.900 -0.002 0.000 1.241 31 Y CA 0.326 58.423 58.100 -0.005 0.000 1.546 31 Y CB 0.104 38.562 38.460 -0.003 0.000 1.248 31 Y HN 0.047 nan 8.280 nan 0.000 0.559 32 K N 3.252 123.354 120.400 -0.498 0.000 3.257 32 K HA -0.195 4.126 4.320 0.003 0.000 0.270 32 K C -0.194 176.302 176.600 -0.173 0.000 0.984 32 K CA 0.765 56.802 56.287 -0.417 0.000 0.739 32 K CB -1.550 30.578 32.500 -0.620 0.000 1.351 32 K HN 0.796 nan 8.250 nan 0.000 0.463 33 S N 0.270 115.908 115.700 -0.104 0.000 2.555 33 S HA 0.024 4.495 4.470 0.003 0.000 0.293 33 S C 1.125 175.708 174.600 -0.029 0.000 1.248 33 S CA -0.282 57.887 58.200 -0.053 0.000 1.096 33 S CB 1.014 64.179 63.200 -0.058 0.000 0.881 33 S HN 0.185 nan 8.310 nan 0.000 0.498 34 K N 1.905 122.309 120.400 0.007 0.000 2.139 34 K HA 0.271 4.593 4.320 0.003 0.000 0.217 34 K C -0.052 176.653 176.600 0.175 0.000 1.025 34 K CA 0.353 56.674 56.287 0.057 0.000 0.947 34 K CB -0.409 32.120 32.500 0.048 0.000 0.897 34 K HN 0.705 nan 8.250 nan 0.000 0.457 40 Q N 0.412 120.218 119.800 0.011 0.000 2.226 40 Q HA -0.062 4.279 4.340 0.003 0.000 0.204 40 Q C 1.842 177.848 176.000 0.010 0.000 0.975 40 Q CA 2.298 58.106 55.803 0.008 0.000 0.866 40 Q CB -0.329 28.414 28.738 0.007 0.000 0.915 40 Q HN 0.587 nan 8.270 nan 0.000 0.440 41 S N 0.288 115.996 115.700 0.013 0.000 2.388 41 S HA -0.059 4.412 4.470 0.003 0.000 0.223 41 S C 1.751 176.362 174.600 0.018 0.000 1.034 41 S CA 0.335 58.544 58.200 0.015 0.000 0.963 41 S CB 0.004 63.214 63.200 0.017 0.000 0.827 41 S HN 0.164 nan 8.310 nan 0.000 0.481 42 E N 2.596 122.809 120.200 0.022 0.000 1.999 42 E HA -0.121 4.231 4.350 0.003 0.000 0.194 42 E C 2.472 179.082 176.600 0.017 0.000 0.995 42 E CA 1.467 57.882 56.400 0.026 0.000 0.825 42 E CB -0.562 29.158 29.700 0.033 0.000 0.777 42 E HN 0.748 nan 8.360 nan 0.000 0.459 43 R N 1.035 121.541 120.500 0.011 0.000 2.165 43 R HA -0.192 4.150 4.340 0.003 0.000 0.254 43 R C 2.333 178.635 176.300 0.004 0.000 1.153 43 R CA 1.850 57.953 56.100 0.005 0.000 0.971 43 R CB -0.623 29.678 30.300 0.002 0.000 0.878 43 R HN 0.058 nan 8.270 nan 0.000 0.449 44 R N 0.264 120.768 120.500 0.006 0.000 2.061 44 R HA -0.046 4.296 4.340 0.003 0.000 0.230 44 R C 2.643 178.946 176.300 0.006 0.000 1.140 44 R CA 1.499 57.602 56.100 0.005 0.000 0.940 44 R CB -0.512 29.791 30.300 0.005 0.000 0.839 44 R HN 0.308 nan 8.270 nan 0.000 0.429 45 R N 1.317 121.823 120.500 0.011 0.000 2.091 45 R HA -0.144 4.197 4.340 0.003 0.000 0.238 45 R C 2.175 178.483 176.300 0.014 0.000 1.136 45 R CA 1.572 57.680 56.100 0.014 0.000 0.959 45 R CB -0.240 30.072 30.300 0.019 0.000 0.856 45 R HN 0.109 nan 8.270 nan 0.000 0.437 46 R N 0.467 120.976 120.500 0.014 0.000 2.189 46 R HA -0.105 4.237 4.340 0.003 0.000 0.218 46 R C 2.153 178.456 176.300 0.004 0.000 1.074 46 R CA 0.793 56.900 56.100 0.012 0.000 0.991 46 R CB -0.083 30.223 30.300 0.010 0.000 0.883 46 R HN 0.267 nan 8.270 nan 0.000 0.457 47 L N 0.569 121.793 121.223 0.002 0.000 2.127 47 L HA -0.000 4.341 4.340 0.003 0.000 0.203 47 L C 1.908 178.776 176.870 -0.003 0.000 1.080 47 L CA 1.310 56.148 54.840 -0.003 0.000 0.768 47 L CB -0.136 41.921 42.059 -0.005 0.000 0.924 47 L HN 0.105 nan 8.230 nan 0.000 0.444 48 L N -0.204 121.019 121.223 0.000 0.000 2.056 48 L HA -0.179 4.162 4.340 0.003 0.000 0.207 48 L C 2.507 179.379 176.870 0.003 0.000 1.078 48 L CA 1.649 56.490 54.840 0.000 0.000 0.749 48 L CB -1.117 40.943 42.059 0.003 0.000 0.901 48 L HN 0.430 nan 8.230 nan 0.000 0.433 49 E N 0.818 121.022 120.200 0.007 0.000 2.160 49 E HA -0.272 4.080 4.350 0.003 0.000 0.195 49 E C 2.167 178.771 176.600 0.007 0.000 0.991 49 E CA 1.379 57.785 56.400 0.010 0.000 0.810 49 E CB -0.333 29.376 29.700 0.014 0.000 0.742 49 E HN 0.362 nan 8.360 nan 0.000 0.466 50 L N 0.859 122.083 121.223 0.003 0.000 2.068 50 L HA -0.049 4.292 4.340 0.003 0.000 0.204 50 L C 2.287 179.155 176.870 -0.004 0.000 1.076 50 L CA 1.687 56.527 54.840 -0.001 0.000 0.753 50 L CB -0.342 41.714 42.059 -0.005 0.000 0.910 50 L HN 0.074 nan 8.230 nan 0.000 0.439 51 Q N -0.687 119.109 119.800 -0.007 0.000 2.368 51 Q HA -0.242 4.100 4.340 0.003 0.000 0.210 51 Q C 1.966 177.962 176.000 -0.007 0.000 0.982 51 Q CA 1.358 57.153 55.803 -0.014 0.000 0.884 51 Q CB -0.027 28.701 28.738 -0.016 0.000 0.933 51 Q HN 0.477 nan 8.270 nan 0.000 0.460 52 K N -0.278 120.123 120.400 0.002 0.000 2.166 52 K HA -0.038 4.283 4.320 0.003 0.000 0.201 52 K C 2.332 178.942 176.600 0.017 0.000 1.052 52 K CA 1.063 57.356 56.287 0.010 0.000 0.969 52 K CB 0.267 32.774 32.500 0.011 0.000 0.761 52 K HN 0.144 nan 8.250 nan 0.000 0.459 53 S N 0.957 116.666 115.700 0.015 0.000 2.387 53 S HA -0.051 4.421 4.470 0.003 0.000 0.226 53 S C 1.664 176.279 174.600 0.026 0.000 1.026 53 S CA 0.657 58.870 58.200 0.020 0.000 0.972 53 S CB -0.084 63.126 63.200 0.016 0.000 0.814 53 S HN 0.089 nan 8.310 nan 0.000 0.477 54 K N 1.400 121.810 120.400 0.017 0.000 2.209 54 K HA 0.028 4.349 4.320 0.003 0.000 0.204 54 K C 2.278 178.905 176.600 0.046 0.000 1.048 54 K CA 0.868 57.166 56.287 0.019 0.000 0.940 54 K CB -0.349 32.145 32.500 -0.010 0.000 0.729 54 K HN 0.453 nan 8.250 nan 0.000 0.451 55 R N 0.580 121.104 120.500 0.041 0.000 2.057 55 R HA -0.060 4.282 4.340 0.003 0.000 0.229 55 R C 2.349 178.709 176.300 0.100 0.000 1.136 55 R CA 0.719 56.862 56.100 0.072 0.000 0.952 55 R CB -0.316 30.010 30.300 0.044 0.000 0.848 55 R HN 0.015 nan 8.270 nan 0.000 0.430 56 L N 1.634 122.896 121.223 0.065 0.000 2.043 56 L HA -0.225 4.116 4.340 0.003 0.000 0.212 56 L C 1.294 178.205 176.870 0.069 0.000 1.075 56 L CA 2.007 56.882 54.840 0.058 0.000 0.752 56 L CB -0.564 41.519 42.059 0.040 0.000 0.891 56 L HN 0.163 nan 8.230 nan 0.000 0.432 57 D N -1.870 118.572 120.400 0.071 0.000 2.097 57 D HA -0.257 4.385 4.640 0.003 0.000 0.195 57 D C 2.031 178.378 176.300 0.078 0.000 0.989 57 D CA 1.615 55.656 54.000 0.068 0.000 0.827 57 D CB -0.417 40.415 40.800 0.054 0.000 0.966 57 D HN 0.451 nan 8.370 nan 0.000 0.456 58 Y N 0.974 121.249 120.300 -0.043 0.000 2.224 58 Y HA -0.181 4.370 4.550 0.002 0.000 0.289 58 Y C 2.077 177.981 175.900 0.006 0.000 1.146 58 Y CA 0.977 59.029 58.100 -0.080 0.000 1.182 58 Y CB -0.116 38.304 38.460 -0.068 0.000 0.983 58 Y HN -0.173 nan 8.280 nan 0.000 0.524 59 V N 0.162 120.131 119.914 0.091 0.000 2.273 59 V HA -0.247 3.874 4.120 0.003 0.000 0.242 59 V C 2.019 178.128 176.094 0.025 0.000 1.035 59 V CA 1.845 64.168 62.300 0.039 0.000 1.013 59 V CB -0.807 31.058 31.823 0.070 0.000 0.652 59 V HN 0.322 nan 8.190 nan 0.000 0.452 60 N N 0.559 119.286 118.700 0.045 0.000 2.037 60 N HA -0.242 4.499 4.740 0.003 0.000 0.196 60 N C 1.890 177.434 175.510 0.057 0.000 1.034 60 N CA 1.936 55.010 53.050 0.041 0.000 0.861 60 N CB -0.781 37.732 38.487 0.044 0.000 1.039 60 N HN 0.723 nan 8.380 nan 0.000 0.427 61 H N 0.102 119.132 119.070 -0.067 0.000 2.457 61 H HA 0.052 4.609 4.556 0.003 0.000 0.297 61 H C 1.215 176.474 175.328 -0.116 0.000 1.092 61 H CA 1.695 57.694 56.048 -0.083 0.000 1.309 61 H CB -0.229 29.482 29.762 -0.085 0.000 1.382 61 H HN 0.210 nan 8.280 nan 0.000 0.535 62 A N 0.960 123.845 122.820 0.108 0.000 2.238 62 A HA 0.129 4.451 4.320 0.003 0.000 0.210 62 A C 2.446 179.984 177.584 -0.077 0.000 1.179 62 A CA -0.122 51.883 52.037 -0.053 0.000 0.827 62 A CB -0.067 18.901 19.000 -0.054 0.000 0.856 62 A HN 0.375 nan 8.150 nan 0.000 0.488 63 R N -0.108 120.363 120.500 -0.048 0.000 2.048 63 R HA 0.115 4.457 4.340 0.003 0.000 0.221 63 R C 0.474 176.740 176.300 -0.057 0.000 1.174 63 R CA 0.531 56.608 56.100 -0.038 0.000 0.971 63 R CB -0.201 30.090 30.300 -0.015 0.000 0.863 63 R HN 0.313 nan 8.270 nan 0.000 0.439 64 R N 0.000 120.464 120.500 -0.061 0.000 2.786 64 R HA 0.000 4.342 4.340 0.003 0.000 0.208 64 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 64 R CB 0.000 30.273 30.300 -0.046 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535