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 1uo1_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NELARTKKLL G 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 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 2.515 122.117 119.600 0.003 0.000 2.476 2 M HA 0.136 4.616 4.480 0.000 0.000 0.262 2 M C 1.293 177.596 176.300 0.004 0.000 1.079 2 M CA 1.498 56.800 55.300 0.003 0.000 1.104 2 M CB 0.103 32.705 32.600 0.003 0.000 1.409 2 M HN 0.540 nan 8.290 nan 0.000 0.467 3 K N -1.005 119.397 120.400 0.004 0.000 2.262 3 K HA -0.052 4.268 4.320 0.000 0.000 0.200 3 K C 1.804 178.407 176.600 0.005 0.000 1.049 3 K CA 0.525 56.814 56.287 0.004 0.000 0.979 3 K CB 0.123 32.626 32.500 0.004 0.000 0.773 3 K HN 0.205 nan 8.250 nan 0.000 0.474 4 Q N 1.099 120.902 119.800 0.004 0.000 2.291 4 Q HA -0.025 4.315 4.340 0.000 0.000 0.205 4 Q C 1.720 177.723 176.000 0.005 0.000 0.970 4 Q CA 0.986 56.791 55.803 0.004 0.000 0.876 4 Q CB 0.058 28.798 28.738 0.003 0.000 0.935 4 Q HN 0.406 nan 8.270 nan 0.000 0.455 5 I N -0.624 119.949 120.570 0.005 0.000 2.385 5 I HA -0.136 4.034 4.170 0.000 0.000 0.244 5 I C 2.124 178.245 176.117 0.006 0.000 1.089 5 I CA 0.396 61.699 61.300 0.005 0.000 1.410 5 I CB -0.068 37.934 38.000 0.004 0.000 1.117 5 I HN 0.171 nan 8.210 nan 0.000 0.429 6 E N 0.864 121.069 120.200 0.007 0.000 2.147 6 E HA -0.293 4.057 4.350 0.000 0.000 0.199 6 E C 1.542 178.149 176.600 0.011 0.000 1.005 6 E CA 1.704 58.109 56.400 0.009 0.000 0.810 6 E CB 0.058 29.763 29.700 0.009 0.000 0.736 6 E HN 0.400 nan 8.360 nan 0.000 0.460 7 D N -0.078 120.327 120.400 0.010 0.000 2.117 7 D HA -0.108 4.532 4.640 0.000 0.000 0.198 7 D C 1.789 178.096 176.300 0.012 0.000 0.982 7 D CA 0.860 54.866 54.000 0.011 0.000 0.828 7 D CB 0.015 40.819 40.800 0.008 0.000 0.967 7 D HN -0.038 nan 8.370 nan 0.000 0.464 8 K N 0.437 120.843 120.400 0.009 0.000 2.217 8 K HA 0.036 4.356 4.320 0.000 0.000 0.202 8 K C 2.223 178.830 176.600 0.011 0.000 1.051 8 K CA 0.144 56.437 56.287 0.009 0.000 0.952 8 K CB -0.307 32.197 32.500 0.006 0.000 0.736 8 K HN 0.275 nan 8.250 nan 0.000 0.453 9 L N 0.400 121.630 121.223 0.011 0.000 2.141 9 L HA -0.159 4.181 4.340 0.000 0.000 0.209 9 L C 2.324 179.207 176.870 0.021 0.000 1.094 9 L CA 1.062 55.909 54.840 0.013 0.000 0.763 9 L CB -0.300 41.765 42.059 0.010 0.000 0.908 9 L HN 0.113 nan 8.230 nan 0.000 0.437 10 E N 0.411 120.628 120.200 0.027 0.000 2.107 10 E HA -0.235 4.115 4.350 0.000 0.000 0.191 10 E C 2.041 178.669 176.600 0.046 0.000 0.982 10 E CA 1.214 57.638 56.400 0.040 0.000 0.809 10 E CB 0.160 29.880 29.700 0.033 0.000 0.756 10 E HN 0.449 nan 8.360 nan 0.000 0.459 11 E N 0.012 120.232 120.200 0.033 0.000 2.033 11 E HA -0.141 4.209 4.350 0.000 0.000 0.189 11 E C 2.099 178.720 176.600 0.034 0.000 0.979 11 E CA 1.070 57.489 56.400 0.032 0.000 0.802 11 E CB -0.234 29.477 29.700 0.019 0.000 0.763 11 E HN 0.268 nan 8.360 nan 0.000 0.449 12 I N 0.994 121.578 120.570 0.023 0.000 2.141 12 I HA -0.345 3.826 4.170 0.000 0.000 0.243 12 I C 2.532 178.660 176.117 0.018 0.000 1.035 12 I CA 1.047 62.358 61.300 0.017 0.000 1.302 12 I CB -0.418 37.586 38.000 0.007 0.000 1.006 12 I HN 0.306 nan 8.210 nan 0.000 0.413 13 L N 0.092 121.328 121.223 0.022 0.000 2.083 13 L HA -0.197 4.143 4.340 0.000 0.000 0.209 13 L C 2.635 179.559 176.870 0.089 0.000 1.083 13 L CA 1.724 56.571 54.840 0.011 0.000 0.752 13 L CB -0.967 41.120 42.059 0.047 0.000 0.899 13 L HN 0.153 nan 8.230 nan 0.000 0.433 14 S N -0.910 114.880 115.700 0.151 0.000 2.365 14 S HA -0.199 4.271 4.470 0.000 0.000 0.225 14 S C 1.980 176.690 174.600 0.184 0.000 1.039 14 S CA 1.279 59.601 58.200 0.203 0.000 1.033 14 S CB -0.070 63.192 63.200 0.104 0.000 0.887 14 S HN 0.417 nan 8.310 nan 0.000 0.447 15 K N 0.971 121.440 120.400 0.114 0.000 2.097 15 K HA 0.016 4.336 4.320 0.000 0.000 0.206 15 K C 2.070 178.743 176.600 0.123 0.000 1.049 15 K CA 0.847 57.208 56.287 0.124 0.000 0.933 15 K CB -0.693 31.853 32.500 0.076 0.000 0.717 15 K HN 0.420 nan 8.250 nan 0.000 0.442 16 L N -0.272 120.976 121.223 0.041 0.000 2.131 16 L HA -0.177 4.163 4.340 0.000 0.000 0.210 16 L C 2.373 179.236 176.870 -0.011 0.000 1.092 16 L CA 1.179 56.000 54.840 -0.031 0.000 0.759 16 L CB -0.568 41.413 42.059 -0.130 0.000 0.903 16 L HN 0.067 nan 8.230 nan 0.000 0.435 17 Y N -0.984 119.348 120.300 0.053 0.000 2.200 17 Y HA -0.259 4.291 4.550 0.000 0.000 0.290 17 Y C 2.848 178.788 175.900 0.066 0.000 1.137 17 Y CA 1.785 59.914 58.100 0.048 0.000 1.163 17 Y CB -0.573 37.917 38.460 0.050 0.000 0.988 17 Y HN 0.188 nan 8.280 nan 0.000 0.518 18 H N -0.082 119.080 119.070 0.153 0.000 2.357 18 H HA -0.125 4.431 4.556 0.000 0.000 0.301 18 H C 2.038 177.400 175.328 0.056 0.000 1.082 18 H CA 1.956 58.056 56.048 0.086 0.000 1.342 18 H CB -0.493 29.309 29.762 0.066 0.000 1.389 18 H HN 0.279 nan 8.280 nan 0.000 0.511 19 I N 0.510 121.036 120.570 -0.074 0.000 2.151 19 I HA -0.292 3.878 4.170 0.000 0.000 0.243 19 I C 2.387 178.444 176.117 -0.100 0.000 1.080 19 I CA 1.836 63.066 61.300 -0.116 0.000 1.339 19 I CB -0.375 37.608 38.000 -0.028 0.000 1.039 19 I HN 0.420 nan 8.210 nan 0.000 0.409 20 E N 0.535 120.711 120.200 -0.039 0.000 2.171 20 E HA -0.254 4.096 4.350 0.000 0.000 0.197 20 E C 1.806 178.390 176.600 -0.028 0.000 0.997 20 E CA 1.238 57.628 56.400 -0.017 0.000 0.810 20 E CB -0.067 29.649 29.700 0.027 0.000 0.738 20 E HN 0.450 nan 8.360 nan 0.000 0.467 21 N N 0.440 119.109 118.700 -0.051 0.000 2.333 21 N HA -0.089 4.651 4.740 0.000 0.000 0.178 21 N C 1.262 176.711 175.510 -0.101 0.000 1.018 21 N CA 0.777 53.794 53.050 -0.055 0.000 0.882 21 N CB 0.096 38.559 38.487 -0.039 0.000 0.984 21 N HN 0.297 nan 8.380 nan 0.000 0.434 22 E N 0.249 120.336 120.200 -0.189 0.000 2.274 22 E HA -0.045 4.305 4.350 0.000 0.000 0.194 22 E C 1.282 177.834 176.600 -0.080 0.000 0.996 22 E CA 0.255 56.572 56.400 -0.138 0.000 0.840 22 E CB 0.107 29.701 29.700 -0.178 0.000 0.772 22 E HN 0.125 nan 8.360 nan 0.000 0.491 23 L N 1.153 122.334 121.223 -0.070 0.000 2.083 23 L HA -0.136 4.204 4.340 0.000 0.000 0.209 23 L C 2.485 179.338 176.870 -0.028 0.000 1.083 23 L CA 1.708 56.524 54.840 -0.040 0.000 0.752 23 L CB -1.537 40.502 42.059 -0.033 0.000 0.899 23 L HN 0.100 nan 8.230 nan 0.000 0.433 24 A N -0.075 122.729 122.820 -0.026 0.000 1.892 24 A HA -0.247 4.073 4.320 0.000 0.000 0.218 24 A C 2.441 180.017 177.584 -0.013 0.000 1.188 24 A CA 1.701 53.730 52.037 -0.014 0.000 0.631 24 A CB -0.394 18.601 19.000 -0.008 0.000 0.822 24 A HN 0.403 nan 8.150 nan 0.000 0.447 25 R N -1.134 119.356 120.500 -0.017 0.000 2.075 25 R HA -0.094 4.246 4.340 0.000 0.000 0.230 25 R C 2.280 178.572 176.300 -0.013 0.000 1.140 25 R CA 1.808 57.899 56.100 -0.014 0.000 0.928 25 R CB -1.414 28.876 30.300 -0.017 0.000 0.834 25 R HN 0.462 nan 8.270 nan 0.000 0.429 26 T N 1.767 116.310 114.554 -0.018 0.000 2.680 26 T HA -0.213 4.137 4.350 0.000 0.000 0.268 26 T C 1.716 176.409 174.700 -0.011 0.000 1.033 26 T CA 1.819 63.910 62.100 -0.014 0.000 1.152 26 T CB -0.184 68.673 68.868 -0.018 0.000 0.859 26 T HN 0.323 nan 8.240 nan 0.000 0.452 27 K N 0.559 120.951 120.400 -0.012 0.000 2.152 27 K HA -0.118 4.202 4.320 0.000 0.000 0.206 27 K C 2.416 179.013 176.600 -0.006 0.000 1.048 27 K CA 1.169 57.451 56.287 -0.009 0.000 0.933 27 K CB -0.090 32.405 32.500 -0.008 0.000 0.721 27 K HN 0.377 nan 8.250 nan 0.000 0.447 28 K N 1.465 121.861 120.400 -0.006 0.000 2.067 28 K HA -0.054 4.266 4.320 0.000 0.000 0.203 28 K C 2.039 178.638 176.600 -0.003 0.000 1.048 28 K CA 0.662 56.947 56.287 -0.004 0.000 0.954 28 K CB -0.113 32.385 32.500 -0.003 0.000 0.737 28 K HN -0.002 nan 8.250 nan 0.000 0.444 29 L N 1.467 122.688 121.223 -0.003 0.000 2.151 29 L HA -0.192 4.148 4.340 0.000 0.000 0.215 29 L C 1.513 178.381 176.870 -0.003 0.000 1.084 29 L CA 1.105 55.943 54.840 -0.003 0.000 0.764 29 L CB -0.452 41.605 42.059 -0.003 0.000 0.891 29 L HN 0.245 nan 8.230 nan 0.000 0.435 30 L N -0.138 121.083 121.223 -0.004 0.000 2.888 30 L HA 0.332 4.672 4.340 0.000 0.000 0.237 30 L C 1.339 178.208 176.870 -0.003 0.000 1.288 30 L CA -0.462 54.376 54.840 -0.003 0.000 1.110 30 L CB -1.201 40.855 42.059 -0.004 0.000 1.441 30 L HN 0.161 nan 8.230 nan 0.000 0.474 31 G N 0.000 108.799 108.800 -0.002 0.000 5.446 31 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 31 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 31 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925