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 1rb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKAYHLE NEVARLKKLV 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 2.077 121.678 119.600 0.002 0.000 2.080 2 M HA -0.064 4.417 4.480 0.002 0.000 0.260 2 M C 1.894 178.196 176.300 0.003 0.000 1.068 2 M CA 2.006 57.307 55.300 0.002 0.000 1.109 2 M CB -0.117 32.484 32.600 0.002 0.000 1.342 2 M HN -0.066 nan 8.290 nan 0.000 0.405 3 K N -0.090 120.312 120.400 0.003 0.000 2.097 3 K HA -0.130 4.191 4.320 0.002 0.000 0.206 3 K C 1.929 178.532 176.600 0.003 0.000 1.049 3 K CA 1.845 58.134 56.287 0.003 0.000 0.933 3 K CB -0.351 32.151 32.500 0.003 0.000 0.717 3 K HN 0.642 nan 8.250 nan 0.000 0.442 4 Q N -0.378 119.423 119.800 0.003 0.000 2.167 4 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 4 Q C 1.892 177.893 176.000 0.003 0.000 0.970 4 Q CA 1.258 57.062 55.803 0.003 0.000 0.855 4 Q CB -0.181 28.558 28.738 0.002 0.000 0.911 4 Q HN 0.228 nan 8.270 nan 0.000 0.438 5 L N 1.239 122.464 121.223 0.003 0.000 2.005 5 L HA -0.159 4.182 4.340 0.002 0.000 0.207 5 L C 1.780 178.653 176.870 0.004 0.000 1.072 5 L CA 1.863 56.705 54.840 0.003 0.000 0.744 5 L CB -0.386 41.675 42.059 0.002 0.000 0.895 5 L HN 0.118 nan 8.230 nan 0.000 0.433 6 E N -0.483 119.720 120.200 0.005 0.000 2.085 6 E HA -0.251 4.101 4.350 0.002 0.000 0.194 6 E C 1.805 178.410 176.600 0.008 0.000 0.994 6 E CA 1.414 57.818 56.400 0.007 0.000 0.801 6 E CB -0.216 29.489 29.700 0.007 0.000 0.743 6 E HN 0.543 nan 8.360 nan 0.000 0.453 7 D N 0.637 121.041 120.400 0.007 0.000 2.117 7 D HA -0.131 4.510 4.640 0.002 0.000 0.197 7 D C 1.735 178.040 176.300 0.008 0.000 0.987 7 D CA 1.124 55.129 54.000 0.008 0.000 0.829 7 D CB -0.058 40.746 40.800 0.006 0.000 0.961 7 D HN 0.111 nan 8.370 nan 0.000 0.460 8 K N 0.187 120.591 120.400 0.007 0.000 2.057 8 K HA -0.045 4.276 4.320 0.002 0.000 0.206 8 K C 2.169 178.774 176.600 0.007 0.000 1.050 8 K CA 0.537 56.828 56.287 0.006 0.000 0.935 8 K CB -0.066 32.437 32.500 0.004 0.000 0.715 8 K HN 0.001 nan 8.250 nan 0.000 0.439 9 V N 2.113 122.031 119.914 0.007 0.000 2.407 9 V HA -0.215 3.906 4.120 0.002 0.000 0.248 9 V C 2.150 178.253 176.094 0.014 0.000 1.055 9 V CA 1.696 64.000 62.300 0.007 0.000 1.049 9 V CB -0.401 31.426 31.823 0.006 0.000 0.662 9 V HN 0.283 nan 8.190 nan 0.000 0.455 10 E N 0.042 120.254 120.200 0.019 0.000 2.072 10 E HA -0.233 4.118 4.350 0.002 0.000 0.191 10 E C 2.159 178.780 176.600 0.035 0.000 0.985 10 E CA 1.335 57.754 56.400 0.031 0.000 0.801 10 E CB -0.285 29.433 29.700 0.029 0.000 0.750 10 E HN 0.796 nan 8.360 nan 0.000 0.452 11 E N 0.838 121.052 120.200 0.023 0.000 2.049 11 E HA -0.224 4.127 4.350 0.002 0.000 0.198 11 E C 2.216 178.832 176.600 0.026 0.000 1.007 11 E CA 1.151 57.565 56.400 0.022 0.000 0.809 11 E CB -0.145 29.563 29.700 0.013 0.000 0.749 11 E HN 0.118 nan 8.360 nan 0.000 0.450 12 L N 0.930 122.163 121.223 0.017 0.000 1.989 12 L HA -0.185 4.156 4.340 0.002 0.000 0.211 12 L C 2.466 179.339 176.870 0.004 0.000 1.071 12 L CA 1.777 56.621 54.840 0.008 0.000 0.749 12 L CB -0.881 41.175 42.059 -0.004 0.000 0.890 12 L HN 0.352 nan 8.230 nan 0.000 0.431 13 L N -0.902 120.325 121.223 0.006 0.000 2.079 13 L HA -0.183 4.158 4.340 0.002 0.000 0.210 13 L C 2.718 179.643 176.870 0.092 0.000 1.081 13 L CA 2.065 56.900 54.840 -0.008 0.000 0.752 13 L CB -0.848 41.232 42.059 0.034 0.000 0.896 13 L HN 0.539 nan 8.230 nan 0.000 0.433 14 S N -1.031 114.746 115.700 0.128 0.000 2.383 14 S HA -0.200 4.271 4.470 0.002 0.000 0.227 14 S C 2.068 176.766 174.600 0.163 0.000 1.026 14 S CA 1.365 59.668 58.200 0.171 0.000 0.981 14 S CB -0.186 63.071 63.200 0.094 0.000 0.818 14 S HN 0.544 nan 8.310 nan 0.000 0.472 15 K N 0.727 121.189 120.400 0.103 0.000 2.097 15 K HA 0.088 4.409 4.320 0.002 0.000 0.205 15 K C 2.442 179.107 176.600 0.108 0.000 1.050 15 K CA 1.053 57.411 56.287 0.118 0.000 0.938 15 K CB -0.357 32.186 32.500 0.071 0.000 0.718 15 K HN 0.436 nan 8.250 nan 0.000 0.442 16 A N 0.648 123.485 122.820 0.029 0.000 1.902 16 A HA -0.170 4.151 4.320 0.002 0.000 0.217 16 A C 1.854 179.431 177.584 -0.011 0.000 1.181 16 A CA 1.281 53.291 52.037 -0.045 0.000 0.623 16 A CB -0.716 18.190 19.000 -0.157 0.000 0.818 16 A HN 0.236 nan 8.150 nan 0.000 0.443 17 Y N -0.635 119.693 120.300 0.047 0.000 2.224 17 Y HA -0.211 4.340 4.550 0.001 0.000 0.289 17 Y C 2.437 178.380 175.900 0.071 0.000 1.146 17 Y CA 1.396 59.523 58.100 0.047 0.000 1.182 17 Y CB -0.751 37.736 38.460 0.046 0.000 0.983 17 Y HN 0.607 nan 8.280 nan 0.000 0.524 18 H N -0.117 119.049 119.070 0.159 0.000 2.321 18 H HA -0.156 4.400 4.556 0.001 0.000 0.300 18 H C 2.091 177.456 175.328 0.062 0.000 1.087 18 H CA 1.762 57.862 56.048 0.088 0.000 1.319 18 H CB -0.236 29.563 29.762 0.061 0.000 1.379 18 H HN 0.299 nan 8.280 nan 0.000 0.501 19 L N 0.667 121.853 121.223 -0.063 0.000 2.042 19 L HA -0.192 4.149 4.340 0.002 0.000 0.210 19 L C 2.787 179.609 176.870 -0.080 0.000 1.076 19 L CA 1.653 56.421 54.840 -0.120 0.000 0.749 19 L CB -0.469 41.566 42.059 -0.040 0.000 0.893 19 L HN 0.414 nan 8.230 nan 0.000 0.432 20 E N 0.259 120.452 120.200 -0.012 0.000 2.058 20 E HA -0.253 4.098 4.350 0.002 0.000 0.194 20 E C 1.955 178.556 176.600 0.001 0.000 0.997 20 E CA 1.542 57.949 56.400 0.011 0.000 0.801 20 E CB 0.099 29.841 29.700 0.071 0.000 0.746 20 E HN 0.443 nan 8.360 nan 0.000 0.450 21 N N 0.677 119.380 118.700 0.006 0.000 2.120 21 N HA -0.153 4.588 4.740 0.002 0.000 0.188 21 N C 1.583 177.057 175.510 -0.059 0.000 1.024 21 N CA 1.224 54.269 53.050 -0.008 0.000 0.852 21 N CB -0.214 38.288 38.487 0.024 0.000 1.003 21 N HN 0.333 nan 8.380 nan 0.000 0.424 22 E N 0.289 120.401 120.200 -0.147 0.000 2.110 22 E HA -0.078 4.273 4.350 0.002 0.000 0.193 22 E C 1.903 178.454 176.600 -0.081 0.000 0.988 22 E CA 0.689 57.000 56.400 -0.149 0.000 0.804 22 E CB 0.070 29.616 29.700 -0.257 0.000 0.745 22 E HN 0.072 nan 8.360 nan 0.000 0.458 23 V N 1.285 121.158 119.914 -0.068 0.000 2.427 23 V HA -0.240 3.881 4.120 0.002 0.000 0.248 23 V C 2.287 178.365 176.094 -0.026 0.000 1.051 23 V CA 1.750 64.025 62.300 -0.040 0.000 1.048 23 V CB -0.554 31.249 31.823 -0.033 0.000 0.666 23 V HN 0.304 nan 8.190 nan 0.000 0.456 24 A N -0.107 122.701 122.820 -0.021 0.000 1.930 24 A HA -0.196 4.125 4.320 0.002 0.000 0.217 24 A C 2.378 179.956 177.584 -0.011 0.000 1.175 24 A CA 1.586 53.617 52.037 -0.010 0.000 0.627 24 A CB -0.440 18.559 19.000 -0.002 0.000 0.815 24 A HN 0.494 nan 8.150 nan 0.000 0.443 25 R N -0.755 119.735 120.500 -0.016 0.000 2.081 25 R HA -0.007 4.334 4.340 0.002 0.000 0.235 25 R C 2.093 178.386 176.300 -0.012 0.000 1.131 25 R CA 1.336 57.429 56.100 -0.012 0.000 0.960 25 R CB -0.492 29.800 30.300 -0.013 0.000 0.856 25 R HN 0.486 nan 8.270 nan 0.000 0.436 26 L N 0.923 122.135 121.223 -0.018 0.000 2.056 26 L HA -0.191 4.150 4.340 0.002 0.000 0.207 26 L C 2.658 179.522 176.870 -0.010 0.000 1.078 26 L CA 1.343 56.174 54.840 -0.014 0.000 0.749 26 L CB -0.313 41.735 42.059 -0.019 0.000 0.901 26 L HN 0.174 nan 8.230 nan 0.000 0.433 27 K N 0.483 120.876 120.400 -0.010 0.000 2.113 27 K HA -0.295 4.026 4.320 0.002 0.000 0.208 27 K C 2.166 178.763 176.600 -0.005 0.000 1.047 27 K CA 1.902 58.184 56.287 -0.007 0.000 0.928 27 K CB 0.042 32.538 32.500 -0.007 0.000 0.716 27 K HN 0.002 nan 8.250 nan 0.000 0.446 28 K N 0.728 121.125 120.400 -0.005 0.000 2.103 28 K HA -0.042 4.279 4.320 0.002 0.000 0.204 28 K C 1.933 178.531 176.600 -0.003 0.000 1.052 28 K CA 0.962 57.248 56.287 -0.003 0.000 0.945 28 K CB -0.051 32.448 32.500 -0.002 0.000 0.722 28 K HN 0.146 nan 8.250 nan 0.000 0.443 29 L N 0.281 121.502 121.223 -0.003 0.000 2.056 29 L HA -0.054 4.287 4.340 0.002 0.000 0.207 29 L C 1.014 177.883 176.870 -0.003 0.000 1.078 29 L CA 0.355 55.194 54.840 -0.003 0.000 0.749 29 L CB -0.247 41.810 42.059 -0.003 0.000 0.901 29 L HN -0.017 nan 8.230 nan 0.000 0.433 30 V N 0.000 119.912 119.914 -0.004 0.000 2.409 30 V HA 0.000 4.121 4.120 0.002 0.000 0.244 30 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 30 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 30 V HN 0.000 nan 8.190 nan 0.000 0.556