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_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKAYHLE NEVARLKKL 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 0.000 176.299 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 2 M N 2.329 121.928 119.600 -0.001 0.000 2.132 2 M HA -0.082 4.398 4.480 -0.001 0.000 0.263 2 M C 2.028 178.328 176.300 -0.001 0.000 1.065 2 M CA 1.758 57.058 55.300 -0.001 0.000 1.122 2 M CB 0.091 32.691 32.600 -0.001 0.000 1.365 2 M HN -0.044 nan 8.290 nan 0.000 0.411 3 K N -0.328 120.072 120.400 -0.001 0.000 2.026 3 K HA -0.229 4.090 4.320 -0.001 0.000 0.208 3 K C 1.937 178.536 176.600 -0.001 0.000 1.048 3 K CA 1.762 58.049 56.287 -0.000 0.000 0.929 3 K CB -1.333 31.167 32.500 -0.000 0.000 0.713 3 K HN 0.554 nan 8.250 nan 0.000 0.439 4 Q N 0.516 120.315 119.800 -0.001 0.000 2.084 4 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 4 Q C 2.228 178.227 176.000 -0.003 0.000 0.978 4 Q CA 1.175 56.977 55.803 -0.002 0.000 0.844 4 Q CB -0.040 28.697 28.738 -0.002 0.000 0.898 4 Q HN 0.309 nan 8.270 nan 0.000 0.426 5 L N 1.336 122.558 121.223 -0.003 0.000 2.017 5 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 5 L C 1.839 178.706 176.870 -0.004 0.000 1.073 5 L CA 1.978 56.815 54.840 -0.004 0.000 0.745 5 L CB -0.454 41.603 42.059 -0.004 0.000 0.894 5 L HN 0.193 nan 8.230 nan 0.000 0.432 6 E N -0.563 119.636 120.200 -0.003 0.000 2.085 6 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 6 E C 1.808 178.407 176.600 -0.002 0.000 0.994 6 E CA 1.409 57.808 56.400 -0.002 0.000 0.801 6 E CB -0.225 29.475 29.700 0.000 0.000 0.743 6 E HN 0.547 nan 8.360 nan 0.000 0.453 7 D N 0.509 120.908 120.400 -0.001 0.000 2.097 7 D HA -0.118 4.521 4.640 -0.001 0.000 0.195 7 D C 1.822 178.120 176.300 -0.003 0.000 0.989 7 D CA 0.924 54.923 54.000 -0.001 0.000 0.827 7 D CB -0.016 40.783 40.800 -0.001 0.000 0.966 7 D HN -0.014 nan 8.370 nan 0.000 0.456 8 K N 0.548 120.945 120.400 -0.005 0.000 2.097 8 K HA -0.019 4.301 4.320 -0.001 0.000 0.205 8 K C 2.249 178.842 176.600 -0.012 0.000 1.050 8 K CA 0.260 56.542 56.287 -0.007 0.000 0.938 8 K CB -0.571 31.924 32.500 -0.007 0.000 0.718 8 K HN 0.098 nan 8.250 nan 0.000 0.442 9 V N 2.058 121.965 119.914 -0.013 0.000 2.343 9 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 9 V C 2.290 178.370 176.094 -0.023 0.000 1.051 9 V CA 1.644 63.933 62.300 -0.020 0.000 1.036 9 V CB -0.323 31.489 31.823 -0.017 0.000 0.654 9 V HN 0.261 nan 8.190 nan 0.000 0.451 10 E N -0.066 120.128 120.200 -0.011 0.000 2.110 10 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 10 E C 2.188 178.785 176.600 -0.005 0.000 0.988 10 E CA 1.398 57.796 56.400 -0.004 0.000 0.804 10 E CB -0.184 29.522 29.700 0.009 0.000 0.745 10 E HN 0.770 nan 8.360 nan 0.000 0.458 11 E N 0.465 120.661 120.200 -0.006 0.000 2.072 11 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 11 E C 2.200 178.791 176.600 -0.015 0.000 0.985 11 E CA 0.644 57.041 56.400 -0.005 0.000 0.801 11 E CB -0.061 29.637 29.700 -0.004 0.000 0.750 11 E HN 0.093 nan 8.360 nan 0.000 0.452 12 L N 0.786 121.992 121.223 -0.027 0.000 2.046 12 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 12 L C 2.280 179.100 176.870 -0.083 0.000 1.077 12 L CA 1.389 56.204 54.840 -0.042 0.000 0.747 12 L CB -0.589 41.444 42.059 -0.043 0.000 0.896 12 L HN 0.285 nan 8.230 nan 0.000 0.432 13 L N -0.930 120.224 121.223 -0.115 0.000 2.017 13 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 13 L C 2.739 179.454 176.870 -0.258 0.000 1.073 13 L CA 2.198 56.884 54.840 -0.257 0.000 0.745 13 L CB -1.039 40.884 42.059 -0.226 0.000 0.894 13 L HN 0.504 nan 8.230 nan 0.000 0.432 14 S N -1.028 114.647 115.700 -0.041 0.000 2.382 14 S HA -0.217 4.253 4.470 -0.001 0.000 0.228 14 S C 2.062 176.723 174.600 0.101 0.000 1.027 14 S CA 1.456 59.721 58.200 0.108 0.000 0.991 14 S CB -0.261 62.990 63.200 0.084 0.000 0.823 14 S HN 0.554 nan 8.310 nan 0.000 0.469 15 K N 0.680 121.105 120.400 0.042 0.000 2.097 15 K HA 0.095 4.415 4.320 -0.001 0.000 0.205 15 K C 2.438 179.084 176.600 0.077 0.000 1.050 15 K CA 1.013 57.349 56.287 0.080 0.000 0.938 15 K CB -0.347 32.181 32.500 0.047 0.000 0.718 15 K HN 0.451 nan 8.250 nan 0.000 0.442 16 A N 0.699 123.508 122.820 -0.019 0.000 1.898 16 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 16 A C 1.796 179.394 177.584 0.024 0.000 1.181 16 A CA 1.257 53.261 52.037 -0.055 0.000 0.620 16 A CB -0.661 18.232 19.000 -0.178 0.000 0.819 16 A HN 0.219 nan 8.150 nan 0.000 0.442 17 Y N -0.647 119.686 120.300 0.054 0.000 2.242 17 Y HA -0.189 4.361 4.550 0.000 0.000 0.291 17 Y C 2.397 178.352 175.900 0.092 0.000 1.137 17 Y CA 1.041 59.175 58.100 0.056 0.000 1.181 17 Y CB -1.011 37.479 38.460 0.051 0.000 0.989 17 Y HN 0.603 nan 8.280 nan 0.000 0.527 18 H N -0.550 118.618 119.070 0.164 0.000 2.321 18 H HA -0.171 4.385 4.556 -0.001 0.000 0.300 18 H C 2.215 177.580 175.328 0.062 0.000 1.087 18 H CA 1.545 57.647 56.048 0.091 0.000 1.319 18 H CB -0.183 29.617 29.762 0.064 0.000 1.379 18 H HN 0.321 nan 8.280 nan 0.000 0.501 19 L N 1.595 122.819 121.223 0.002 0.000 2.046 19 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 19 L C 2.457 179.300 176.870 -0.044 0.000 1.077 19 L CA 1.955 56.747 54.840 -0.080 0.000 0.747 19 L CB -0.786 41.262 42.059 -0.018 0.000 0.896 19 L HN 0.332 nan 8.230 nan 0.000 0.432 20 E N -0.652 119.561 120.200 0.021 0.000 2.058 20 E HA -0.315 4.035 4.350 -0.001 0.000 0.194 20 E C 1.965 178.572 176.600 0.012 0.000 0.997 20 E CA 1.624 58.043 56.400 0.032 0.000 0.801 20 E CB -0.135 29.617 29.700 0.088 0.000 0.746 20 E HN 0.596 nan 8.360 nan 0.000 0.450 21 N N 0.264 118.974 118.700 0.016 0.000 2.270 21 N HA -0.128 4.612 4.740 -0.001 0.000 0.181 21 N C 1.432 176.914 175.510 -0.047 0.000 1.016 21 N CA 1.101 54.150 53.050 -0.003 0.000 0.870 21 N CB 0.127 38.630 38.487 0.026 0.000 0.979 21 N HN 0.223 nan 8.380 nan 0.000 0.431 22 E N -0.450 119.679 120.200 -0.119 0.000 2.077 22 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 22 E C 1.817 178.373 176.600 -0.073 0.000 0.989 22 E CA 1.078 57.397 56.400 -0.135 0.000 0.800 22 E CB -0.010 29.551 29.700 -0.232 0.000 0.746 22 E HN 0.191 nan 8.360 nan 0.000 0.452 23 V N 1.478 121.357 119.914 -0.057 0.000 2.343 23 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 23 V C 2.377 178.459 176.094 -0.021 0.000 1.051 23 V CA 1.781 64.062 62.300 -0.033 0.000 1.036 23 V CB -0.690 31.119 31.823 -0.022 0.000 0.654 23 V HN 0.291 nan 8.190 nan 0.000 0.451 24 A N 0.064 122.875 122.820 -0.016 0.000 1.902 24 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 24 A C 2.375 179.953 177.584 -0.011 0.000 1.181 24 A CA 1.746 53.778 52.037 -0.009 0.000 0.623 24 A CB -0.463 18.535 19.000 -0.003 0.000 0.818 24 A HN 0.522 nan 8.150 nan 0.000 0.443 25 R N -1.268 119.222 120.500 -0.016 0.000 2.092 25 R HA -0.071 4.269 4.340 -0.001 0.000 0.231 25 R C 2.042 178.333 176.300 -0.014 0.000 1.119 25 R CA 1.293 57.385 56.100 -0.014 0.000 0.970 25 R CB -0.520 29.770 30.300 -0.017 0.000 0.864 25 R HN 0.463 nan 8.270 nan 0.000 0.440 26 L N 1.563 122.775 121.223 -0.019 0.000 2.093 26 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 26 L C 2.115 178.979 176.870 -0.011 0.000 1.085 26 L CA 1.796 56.627 54.840 -0.015 0.000 0.755 26 L CB -0.375 41.673 42.059 -0.019 0.000 0.904 26 L HN -0.116 nan 8.230 nan 0.000 0.435 27 K N -0.271 120.123 120.400 -0.010 0.000 2.147 27 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 27 K C 2.010 178.606 176.600 -0.005 0.000 1.049 27 K CA 1.299 57.582 56.287 -0.007 0.000 0.936 27 K CB -0.082 32.414 32.500 -0.005 0.000 0.722 27 K HN 0.144 nan 8.250 nan 0.000 0.446 28 K N 0.468 120.864 120.400 -0.005 0.000 2.057 28 K HA -0.064 4.255 4.320 -0.001 0.000 0.207 28 K C 1.073 177.671 176.600 -0.004 0.000 1.049 28 K CA 0.788 57.072 56.287 -0.004 0.000 0.931 28 K CB -0.576 31.921 32.500 -0.004 0.000 0.714 28 K HN 0.197 nan 8.250 nan 0.000 0.440 29 L N 0.000 121.220 121.223 -0.005 0.000 0.000 29 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 29 L CA 0.000 54.838 54.840 -0.004 0.000 0.000 29 L CB 0.000 42.056 42.059 -0.005 0.000 0.000 29 L HN 0.000 nan 8.230 nan 0.000 0.000