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 2nrn_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVKQLADKVE ELLSKNYHLA NEVARLAKLV GER 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.002 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.501 32.500 0.002 0.000 1.064 3 V N 3.911 123.825 119.914 0.001 0.000 2.287 3 V HA -0.252 3.868 4.120 0.001 0.000 0.248 3 V C 2.296 178.391 176.094 0.001 0.000 1.053 3 V CA 2.393 64.694 62.300 0.001 0.000 1.027 3 V CB -0.434 31.389 31.823 0.000 0.000 0.646 3 V HN 0.840 nan 8.190 nan 0.000 0.447 4 K N -0.253 120.148 120.400 0.001 0.000 2.032 4 K HA -0.285 4.035 4.320 0.001 0.000 0.209 4 K C 2.324 178.925 176.600 0.002 0.000 1.048 4 K CA 2.118 58.406 56.287 0.001 0.000 0.927 4 K CB -0.222 32.279 32.500 0.001 0.000 0.712 4 K HN 0.530 nan 8.250 nan 0.000 0.441 5 Q N 0.474 120.276 119.800 0.003 0.000 2.050 5 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 5 Q C 2.184 178.186 176.000 0.004 0.000 0.980 5 Q CA 1.641 57.446 55.803 0.004 0.000 0.840 5 Q CB -0.053 28.687 28.738 0.003 0.000 0.898 5 Q HN 0.394 nan 8.270 nan 0.000 0.424 6 L N 0.017 121.242 121.223 0.003 0.000 2.056 6 L HA -0.137 4.203 4.340 0.001 0.000 0.207 6 L C 2.576 179.449 176.870 0.004 0.000 1.078 6 L CA 0.913 55.755 54.840 0.004 0.000 0.749 6 L CB -0.560 41.501 42.059 0.003 0.000 0.901 6 L HN 0.279 nan 8.230 nan 0.000 0.433 7 A N -0.063 122.758 122.820 0.003 0.000 1.908 7 A HA -0.244 4.076 4.320 0.001 0.000 0.218 7 A C 1.917 179.503 177.584 0.003 0.000 1.181 7 A CA 2.069 54.107 52.037 0.002 0.000 0.627 7 A CB -0.526 18.475 19.000 0.001 0.000 0.818 7 A HN 0.351 nan 8.150 nan 0.000 0.445 8 D N -0.620 119.783 120.400 0.004 0.000 2.117 8 D HA -0.135 4.505 4.640 0.001 0.000 0.197 8 D C 1.891 178.196 176.300 0.009 0.000 0.987 8 D CA 1.552 55.556 54.000 0.006 0.000 0.829 8 D CB -0.230 40.574 40.800 0.006 0.000 0.961 8 D HN 0.601 nan 8.370 nan 0.000 0.460 9 K N 0.628 121.033 120.400 0.009 0.000 2.097 9 K HA -0.092 4.229 4.320 0.001 0.000 0.206 9 K C 1.964 178.571 176.600 0.012 0.000 1.049 9 K CA 0.668 56.962 56.287 0.011 0.000 0.933 9 K CB 0.025 32.531 32.500 0.009 0.000 0.717 9 K HN -0.095 nan 8.250 nan 0.000 0.442 10 V N 1.429 121.348 119.914 0.009 0.000 2.295 10 V HA -0.246 3.875 4.120 0.001 0.000 0.246 10 V C 2.333 178.432 176.094 0.009 0.000 1.049 10 V CA 2.278 64.582 62.300 0.008 0.000 1.024 10 V CB -0.540 31.285 31.823 0.004 0.000 0.648 10 V HN 0.475 nan 8.190 nan 0.000 0.447 11 E N 0.559 120.764 120.200 0.007 0.000 2.058 11 E HA -0.277 4.074 4.350 0.001 0.000 0.194 11 E C 2.236 178.847 176.600 0.020 0.000 0.997 11 E CA 2.088 58.493 56.400 0.008 0.000 0.801 11 E CB -0.385 29.318 29.700 0.005 0.000 0.746 11 E HN 0.650 nan 8.360 nan 0.000 0.450 12 E N -0.271 119.943 120.200 0.024 0.000 2.058 12 E HA -0.195 4.156 4.350 0.001 0.000 0.194 12 E C 2.170 178.797 176.600 0.045 0.000 0.997 12 E CA 1.339 57.761 56.400 0.036 0.000 0.801 12 E CB -0.160 29.557 29.700 0.030 0.000 0.746 12 E HN 0.364 nan 8.360 nan 0.000 0.450 13 L N 0.500 121.743 121.223 0.034 0.000 2.109 13 L HA -0.152 4.188 4.340 0.001 0.000 0.207 13 L C 2.560 179.455 176.870 0.041 0.000 1.086 13 L CA 0.521 55.383 54.840 0.036 0.000 0.760 13 L CB -0.222 41.852 42.059 0.025 0.000 0.910 13 L HN 0.211 nan 8.230 nan 0.000 0.437 14 L N -1.149 120.093 121.223 0.031 0.000 2.046 14 L HA -0.230 4.110 4.340 0.001 0.000 0.208 14 L C 2.827 179.723 176.870 0.044 0.000 1.077 14 L CA 1.374 56.230 54.840 0.026 0.000 0.747 14 L CB -0.504 41.556 42.059 0.000 0.000 0.896 14 L HN 0.252 nan 8.230 nan 0.000 0.432 15 S N -0.422 115.311 115.700 0.055 0.000 2.345 15 S HA -0.150 4.321 4.470 0.001 0.000 0.220 15 S C 2.135 176.848 174.600 0.187 0.000 1.031 15 S CA 1.030 59.291 58.200 0.101 0.000 0.996 15 S CB 0.020 63.299 63.200 0.133 0.000 0.882 15 S HN 0.207 nan 8.310 nan 0.000 0.445 16 K N 1.796 122.291 120.400 0.159 0.000 2.063 16 K HA -0.024 4.296 4.320 0.001 0.000 0.208 16 K C 1.911 178.580 176.600 0.115 0.000 1.048 16 K CA 1.643 58.022 56.287 0.154 0.000 0.928 16 K CB -1.210 31.345 32.500 0.093 0.000 0.713 16 K HN 0.586 nan 8.250 nan 0.000 0.442 17 N N -0.287 118.461 118.700 0.080 0.000 2.188 17 N HA -0.183 4.558 4.740 0.001 0.000 0.184 17 N C 1.858 177.392 175.510 0.040 0.000 1.018 17 N CA 0.736 53.817 53.050 0.052 0.000 0.858 17 N CB -0.241 38.273 38.487 0.045 0.000 0.989 17 N HN 0.163 nan 8.380 nan 0.000 0.426 18 Y N 1.798 122.043 120.300 -0.091 0.000 2.128 18 Y HA -0.249 4.301 4.550 0.001 0.000 0.284 18 Y C 2.318 178.107 175.900 -0.186 0.000 1.154 18 Y CA 1.708 59.703 58.100 -0.175 0.000 1.149 18 Y CB -0.385 37.900 38.460 -0.291 0.000 0.976 18 Y HN 0.204 nan 8.280 nan 0.000 0.505 19 H N -0.288 118.738 119.070 -0.072 0.000 2.395 19 H HA -0.069 4.487 4.556 0.000 0.000 0.299 19 H C 2.459 177.704 175.328 -0.138 0.000 1.070 19 H CA 1.658 57.612 56.048 -0.156 0.000 1.356 19 H CB -0.385 29.376 29.762 -0.001 0.000 1.401 19 H HN 0.393 nan 8.280 nan 0.000 0.524 20 L N 0.179 121.418 121.223 0.027 0.000 2.093 20 L HA -0.119 4.221 4.340 0.001 0.000 0.208 20 L C 2.823 179.663 176.870 -0.050 0.000 1.085 20 L CA 0.878 55.716 54.840 -0.003 0.000 0.755 20 L CB -0.425 41.640 42.059 0.011 0.000 0.904 20 L HN 0.201 nan 8.230 nan 0.000 0.435 21 A N 0.097 122.862 122.820 -0.090 0.000 1.933 21 A HA -0.216 4.105 4.320 0.001 0.000 0.218 21 A C 1.995 179.494 177.584 -0.141 0.000 1.175 21 A CA 1.827 53.801 52.037 -0.104 0.000 0.628 21 A CB -0.534 18.403 19.000 -0.105 0.000 0.814 21 A HN 0.418 nan 8.150 nan 0.000 0.444 22 N N -0.316 118.245 118.700 -0.232 0.000 2.223 22 N HA -0.145 4.595 4.740 0.001 0.000 0.185 22 N C 1.667 177.120 175.510 -0.095 0.000 1.016 22 N CA 1.544 54.476 53.050 -0.197 0.000 0.863 22 N CB -0.290 38.037 38.487 -0.266 0.000 0.983 22 N HN 0.645 nan 8.380 nan 0.000 0.429 23 E N 0.583 120.742 120.200 -0.068 0.000 2.106 23 E HA -0.025 4.325 4.350 0.001 0.000 0.192 23 E C 1.827 178.407 176.600 -0.033 0.000 0.984 23 E CA 0.440 56.818 56.400 -0.037 0.000 0.806 23 E CB -0.133 29.555 29.700 -0.021 0.000 0.750 23 E HN 0.019 nan 8.360 nan 0.000 0.458 24 V N 0.904 120.796 119.914 -0.037 0.000 2.287 24 V HA -0.311 3.809 4.120 0.001 0.000 0.248 24 V C 2.368 178.445 176.094 -0.030 0.000 1.053 24 V CA 1.970 64.252 62.300 -0.029 0.000 1.027 24 V CB -1.036 30.770 31.823 -0.029 0.000 0.646 24 V HN 0.451 nan 8.190 nan 0.000 0.447 25 A N -0.174 122.622 122.820 -0.040 0.000 1.902 25 A HA -0.223 4.097 4.320 0.001 0.000 0.217 25 A C 2.376 179.944 177.584 -0.026 0.000 1.181 25 A CA 1.860 53.876 52.037 -0.034 0.000 0.623 25 A CB -0.499 18.474 19.000 -0.045 0.000 0.818 25 A HN 0.514 nan 8.150 nan 0.000 0.443 26 R N -0.625 119.858 120.500 -0.028 0.000 2.073 26 R HA -0.068 4.272 4.340 0.001 0.000 0.234 26 R C 2.082 178.373 176.300 -0.015 0.000 1.134 26 R CA 1.581 57.669 56.100 -0.020 0.000 0.952 26 R CB -0.556 29.732 30.300 -0.020 0.000 0.850 26 R HN 0.505 nan 8.270 nan 0.000 0.433 27 L N 0.095 121.308 121.223 -0.016 0.000 2.093 27 L HA -0.126 4.214 4.340 0.001 0.000 0.208 27 L C 2.707 179.570 176.870 -0.011 0.000 1.085 27 L CA 1.090 55.923 54.840 -0.012 0.000 0.755 27 L CB -0.569 41.483 42.059 -0.012 0.000 0.904 27 L HN 0.248 nan 8.230 nan 0.000 0.435 28 A N 0.327 123.140 122.820 -0.012 0.000 1.883 28 A HA -0.241 4.080 4.320 0.001 0.000 0.217 28 A C 2.319 179.898 177.584 -0.009 0.000 1.186 28 A CA 1.820 53.851 52.037 -0.010 0.000 0.624 28 A CB -0.381 18.612 19.000 -0.012 0.000 0.822 28 A HN 0.336 nan 8.150 nan 0.000 0.444 29 K N -0.982 119.413 120.400 -0.009 0.000 2.211 29 K HA -0.064 4.256 4.320 0.001 0.000 0.203 29 K C 1.846 178.443 176.600 -0.006 0.000 1.050 29 K CA 1.158 57.441 56.287 -0.007 0.000 0.945 29 K CB -0.291 32.205 32.500 -0.007 0.000 0.732 29 K HN 0.414 nan 8.250 nan 0.000 0.451 30 L N 0.800 122.019 121.223 -0.007 0.000 2.093 30 L HA -0.120 4.221 4.340 0.001 0.000 0.208 30 L C 1.918 178.786 176.870 -0.005 0.000 1.085 30 L CA 1.404 56.240 54.840 -0.006 0.000 0.755 30 L CB -0.192 41.863 42.059 -0.006 0.000 0.904 30 L HN -0.140 nan 8.230 nan 0.000 0.435 31 V N -0.011 119.900 119.914 -0.005 0.000 2.427 31 V HA -0.145 3.975 4.120 0.001 0.000 0.248 31 V C 2.377 178.469 176.094 -0.004 0.000 1.051 31 V CA 1.706 64.003 62.300 -0.005 0.000 1.048 31 V CB -1.322 30.498 31.823 -0.005 0.000 0.666 31 V HN 0.626 nan 8.190 nan 0.000 0.456 32 G N -0.891 107.907 108.800 -0.004 0.000 2.985 32 G HA2 -0.035 3.925 3.960 0.001 0.000 0.209 32 G HA3 -0.035 3.925 3.960 0.001 0.000 0.209 32 G C 0.514 175.413 174.900 -0.003 0.000 1.165 32 G CA -0.261 44.837 45.100 -0.003 0.000 0.776 32 G HN 0.514 nan 8.290 nan 0.000 0.541 33 E N 0.907 121.105 120.200 -0.003 0.000 2.465 33 E HA 0.239 4.590 4.350 0.001 0.000 0.260 33 E C 0.840 177.439 176.600 -0.002 0.000 0.980 33 E CA 0.021 56.420 56.400 -0.002 0.000 0.927 33 E CB 0.353 30.051 29.700 -0.003 0.000 0.934 33 E HN 0.555 nan 8.360 nan 0.000 0.459 34 R N 0.000 120.499 120.500 -0.002 0.000 2.786 34 R HA 0.000 4.340 4.340 0.001 0.000 0.208 34 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 34 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535