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 1rh5_1_C DATA FIRST_RESID 21 DATA SEQUENCE ETFSKIRVKP EHVIGVTVAF VIIEAILTYG RF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.555 176.600 -0.075 0.000 1.382 21 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 21 E CB 0.000 29.705 29.700 0.008 0.000 0.812 22 T N -2.108 112.425 114.554 -0.034 0.000 2.926 22 T HA 0.534 4.884 4.350 0.000 0.000 0.289 22 T C 0.150 174.924 174.700 0.123 0.000 1.054 22 T CA -0.879 61.183 62.100 -0.063 0.000 1.015 22 T CB 0.820 69.672 68.868 -0.026 0.000 1.167 22 T HN 0.481 nan 8.240 nan 0.000 0.526 23 F N 0.762 120.710 119.950 -0.003 0.000 2.698 23 F HA 0.126 4.653 4.527 0.000 0.000 0.295 23 F C 1.919 177.717 175.800 -0.004 0.000 1.124 23 F CA -0.593 57.405 58.000 -0.003 0.000 1.426 23 F CB 0.322 39.320 39.000 -0.003 0.000 1.120 23 F HN 0.678 nan 8.300 nan 0.000 0.583 24 S N 1.381 117.186 115.700 0.175 0.000 2.573 24 S HA -0.071 4.399 4.470 0.000 0.000 0.297 24 S C 0.799 175.442 174.600 0.072 0.000 1.280 24 S CA -0.344 57.914 58.200 0.095 0.000 1.061 24 S CB 0.779 64.013 63.200 0.056 0.000 0.812 24 S HN 0.159 nan 8.310 nan 0.000 0.500 25 K N 1.859 122.286 120.400 0.046 0.000 2.374 25 K HA 0.290 4.610 4.320 0.000 0.000 0.196 25 K C 0.146 176.755 176.600 0.014 0.000 1.023 25 K CA 0.273 56.575 56.287 0.025 0.000 1.103 25 K CB -0.146 32.361 32.500 0.011 0.000 0.848 25 K HN 0.831 nan 8.250 nan 0.000 0.528 26 I N 0.768 121.347 120.570 0.015 0.000 2.448 26 I HA 0.387 4.557 4.170 0.000 0.000 0.281 26 I C -0.528 175.590 176.117 0.002 0.000 1.027 26 I CA -1.052 60.250 61.300 0.003 0.000 1.111 26 I CB 1.296 39.296 38.000 0.001 0.000 1.236 26 I HN -0.363 nan 8.210 nan 0.000 0.452 27 R N 5.283 125.780 120.500 -0.005 0.000 2.294 27 R HA 0.645 4.985 4.340 0.000 0.000 0.319 27 R C -0.513 175.774 176.300 -0.022 0.000 0.984 27 R CA -0.787 55.310 56.100 -0.005 0.000 0.861 27 R CB 2.301 32.600 30.300 -0.002 0.000 1.104 27 R HN 0.617 nan 8.270 nan 0.000 0.451 28 V N 0.079 119.986 119.914 -0.012 0.000 2.667 28 V HA 0.510 4.630 4.120 0.000 0.000 0.308 28 V C 0.359 176.457 176.094 0.007 0.000 1.048 28 V CA -1.256 61.027 62.300 -0.028 0.000 0.928 28 V CB 1.926 33.763 31.823 0.023 0.000 1.004 28 V HN 0.478 nan 8.190 nan 0.000 0.444 29 K N 3.136 123.538 120.400 0.002 0.000 2.270 29 K HA 0.291 4.611 4.320 0.000 0.000 0.276 29 K C -1.877 174.771 176.600 0.079 0.000 1.023 29 K CA -1.379 54.929 56.287 0.035 0.000 0.955 29 K CB 1.071 33.584 32.500 0.023 0.000 0.975 29 K HN 0.374 nan 8.250 nan 0.000 0.471 30 P HA -0.237 nan 4.420 nan 0.000 0.216 30 P C 0.443 177.778 177.300 0.058 0.000 1.157 30 P CA 1.505 64.634 63.100 0.049 0.000 0.880 30 P CB 0.243 31.961 31.700 0.030 0.000 0.791 31 E N -2.168 118.069 120.200 0.061 0.000 2.118 31 E HA -0.233 4.117 4.350 0.000 0.000 0.195 31 E C 1.979 178.627 176.600 0.080 0.000 0.992 31 E CA 1.189 57.623 56.400 0.057 0.000 0.804 31 E CB -1.084 28.647 29.700 0.053 0.000 0.741 31 E HN 0.443 nan 8.360 nan 0.000 0.458 32 H N 0.407 119.481 119.070 0.006 0.000 2.267 32 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 32 H C 1.851 177.183 175.328 0.007 0.000 1.080 32 H CA 2.027 58.080 56.048 0.007 0.000 1.278 32 H CB -0.357 29.408 29.762 0.004 0.000 1.365 32 H HN 0.030 nan 8.280 nan 0.000 0.489 33 V N 0.976 120.913 119.914 0.037 0.000 2.252 33 V HA -0.323 3.797 4.120 0.000 0.000 0.249 33 V C 2.595 178.660 176.094 -0.048 0.000 1.056 33 V CA 1.895 64.179 62.300 -0.027 0.000 1.022 33 V CB -0.691 31.144 31.823 0.021 0.000 0.641 33 V HN 0.433 nan 8.190 nan 0.000 0.445 34 I N 1.173 121.734 120.570 -0.015 0.000 2.151 34 I HA -0.225 3.945 4.170 0.000 0.000 0.243 34 I C 2.649 178.751 176.117 -0.025 0.000 1.080 34 I CA 2.174 63.469 61.300 -0.009 0.000 1.339 34 I CB -2.155 35.847 38.000 0.005 0.000 1.039 34 I HN 0.407 nan 8.210 nan 0.000 0.409 35 G N 1.314 110.086 108.800 -0.047 0.000 2.587 35 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 35 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 35 G C 1.809 176.662 174.900 -0.078 0.000 1.240 35 G CA 2.041 47.103 45.100 -0.062 0.000 0.794 35 G HN 0.283 nan 8.290 nan 0.000 0.580 36 V N 0.945 120.759 119.914 -0.167 0.000 2.252 36 V HA -0.307 3.813 4.120 0.000 0.000 0.255 36 V C 3.029 179.118 176.094 -0.009 0.000 1.071 36 V CA 2.787 65.011 62.300 -0.126 0.000 1.050 36 V CB -1.601 30.108 31.823 -0.189 0.000 0.654 36 V HN 0.455 nan 8.190 nan 0.000 0.448 37 T N 0.361 114.911 114.554 -0.006 0.000 2.597 37 T HA -0.227 4.123 4.350 0.000 0.000 0.267 37 T C 1.932 176.697 174.700 0.108 0.000 1.053 37 T CA 2.082 64.224 62.100 0.071 0.000 1.165 37 T CB -0.516 68.375 68.868 0.039 0.000 0.863 37 T HN 0.313 nan 8.240 nan 0.000 0.427 38 V N 1.862 121.804 119.914 0.047 0.000 2.324 38 V HA -0.248 3.872 4.120 0.000 0.000 0.250 38 V C 2.858 178.977 176.094 0.042 0.000 1.060 38 V CA 1.799 64.120 62.300 0.034 0.000 1.042 38 V CB -1.396 30.434 31.823 0.012 0.000 0.650 38 V HN 0.584 nan 8.190 nan 0.000 0.450 39 A N -0.209 122.642 122.820 0.051 0.000 1.851 39 A HA -0.275 4.045 4.320 0.000 0.000 0.216 39 A C 2.123 179.764 177.584 0.096 0.000 1.195 39 A CA 2.223 54.295 52.037 0.058 0.000 0.622 39 A CB -0.843 18.189 19.000 0.053 0.000 0.831 39 A HN 0.489 nan 8.150 nan 0.000 0.444 40 F N 0.935 120.873 119.950 -0.019 0.000 2.091 40 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 40 F C 2.327 178.128 175.800 0.001 0.000 1.103 40 F CA 1.955 59.950 58.000 -0.008 0.000 1.228 40 F CB -0.547 38.446 39.000 -0.012 0.000 0.984 40 F HN 0.034 nan 8.300 nan 0.000 0.477 41 V N 0.668 120.552 119.914 -0.050 0.000 2.295 41 V HA -0.323 3.797 4.120 0.000 0.000 0.246 41 V C 2.528 178.543 176.094 -0.133 0.000 1.049 41 V CA 1.728 63.947 62.300 -0.135 0.000 1.024 41 V CB -0.759 31.045 31.823 -0.031 0.000 0.648 41 V HN 0.288 nan 8.190 nan 0.000 0.447 42 I N -0.184 120.345 120.570 -0.069 0.000 2.179 42 I HA -0.234 3.937 4.170 0.000 0.000 0.242 42 I C 2.421 178.503 176.117 -0.059 0.000 1.088 42 I CA 1.946 63.216 61.300 -0.050 0.000 1.357 42 I CB -1.001 36.986 38.000 -0.021 0.000 1.051 42 I HN 0.264 nan 8.210 nan 0.000 0.409 43 I N 0.509 121.038 120.570 -0.068 0.000 2.179 43 I HA -0.288 3.882 4.170 0.000 0.000 0.242 43 I C 2.568 178.623 176.117 -0.102 0.000 1.088 43 I CA 1.381 62.644 61.300 -0.062 0.000 1.357 43 I CB -0.252 37.730 38.000 -0.029 0.000 1.051 43 I HN 0.186 nan 8.210 nan 0.000 0.409 44 E N 0.874 120.940 120.200 -0.223 0.000 2.072 44 E HA -0.163 4.187 4.350 0.000 0.000 0.191 44 E C 2.190 178.755 176.600 -0.059 0.000 0.985 44 E CA 1.377 57.643 56.400 -0.223 0.000 0.801 44 E CB -0.166 29.256 29.700 -0.464 0.000 0.750 44 E HN 0.433 nan 8.360 nan 0.000 0.452 45 A N 0.537 123.326 122.820 -0.052 0.000 1.917 45 A HA -0.219 4.101 4.320 0.000 0.000 0.219 45 A C 2.219 179.875 177.584 0.120 0.000 1.182 45 A CA 1.621 53.683 52.037 0.041 0.000 0.633 45 A CB -0.769 18.198 19.000 -0.054 0.000 0.819 45 A HN 0.299 nan 8.150 nan 0.000 0.448 46 I N -0.769 119.825 120.570 0.041 0.000 2.090 46 I HA -0.278 3.892 4.170 0.000 0.000 0.236 46 I C 2.456 178.602 176.117 0.048 0.000 1.064 46 I CA 1.357 62.684 61.300 0.046 0.000 1.324 46 I CB -0.584 37.425 38.000 0.015 0.000 1.044 46 I HN 0.295 nan 8.210 nan 0.000 0.399 47 L N 0.197 121.429 121.223 0.015 0.000 2.011 47 L HA -0.341 3.999 4.340 0.000 0.000 0.225 47 L C 2.661 179.520 176.870 -0.018 0.000 1.084 47 L CA 2.290 57.128 54.840 -0.003 0.000 0.791 47 L CB -0.962 41.083 42.059 -0.023 0.000 0.898 47 L HN 0.329 nan 8.230 nan 0.000 0.440 48 T N -2.148 112.392 114.554 -0.023 0.000 2.732 48 T HA -0.140 4.210 4.350 0.000 0.000 0.261 48 T C 1.067 175.591 174.700 -0.293 0.000 1.040 48 T CA 1.229 63.221 62.100 -0.179 0.000 1.145 48 T CB -0.271 68.440 68.868 -0.261 0.000 0.866 48 T HN 0.208 nan 8.240 nan 0.000 0.427 49 Y N 1.106 121.398 120.300 -0.013 0.000 2.537 49 Y HA 0.444 4.994 4.550 0.000 0.000 0.303 49 Y C 2.029 177.940 175.900 0.019 0.000 1.176 49 Y CA -0.981 57.121 58.100 0.003 0.000 1.273 49 Y CB -0.609 37.849 38.460 -0.004 0.000 1.110 49 Y HN 0.210 nan 8.280 nan 0.000 0.518 50 G N 0.301 109.162 108.800 0.102 0.000 2.408 50 G HA2 -0.116 3.844 3.960 0.000 0.000 0.215 50 G HA3 -0.116 3.844 3.960 0.000 0.000 0.215 50 G C 1.036 176.005 174.900 0.115 0.000 1.156 50 G CA -0.249 44.905 45.100 0.090 0.000 0.793 50 G HN 0.086 nan 8.290 nan 0.000 0.535 51 R N 0.899 121.453 120.500 0.090 0.000 2.998 51 R HA 0.112 4.452 4.340 0.000 0.000 0.274 51 R C -0.355 176.104 176.300 0.265 0.000 1.393 51 R CA -0.100 56.072 56.100 0.121 0.000 0.983 51 R CB -1.856 28.447 30.300 0.005 0.000 1.111 51 R HN 0.206 nan 8.270 nan 0.000 0.514 52 F N 0.000 119.954 119.950 0.007 0.000 0.000 52 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 52 F CA 0.000 58.008 58.000 0.012 0.000 0.000 52 F CB 0.000 39.004 39.000 0.007 0.000 0.000 52 F HN 0.000 nan 8.300 nan 0.000 0.000