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 3h00_1_B DATA FIRST_RESID 1 DATA SEQUENCE NNYTSLIHSL IEESQNQQEK NEQELLELDK WASLWNWF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.255 175.510 -0.425 0.000 1.280 1 N CA 0.000 52.714 53.050 -0.561 0.000 0.885 1 N CB 0.000 38.197 38.487 -0.483 0.000 1.341 2 N N 0.502 119.054 118.700 -0.246 0.000 2.453 2 N HA -0.156 4.585 4.740 0.001 0.000 0.183 2 N C 1.662 177.109 175.510 -0.106 0.000 1.041 2 N CA 1.017 53.986 53.050 -0.134 0.000 0.900 2 N CB 0.066 38.525 38.487 -0.048 0.000 0.961 2 N HN 0.362 nan 8.380 nan 0.000 0.443 3 Y N -1.172 119.104 120.300 -0.039 0.000 2.421 3 Y HA 0.054 4.604 4.550 0.000 0.000 0.292 3 Y C 2.156 177.995 175.900 -0.101 0.000 1.136 3 Y CA 0.656 58.722 58.100 -0.056 0.000 1.255 3 Y CB -1.053 37.378 38.460 -0.048 0.000 0.991 3 Y HN -0.126 nan 8.280 nan 0.000 0.552 4 T N 0.155 114.586 114.554 -0.206 0.000 2.896 4 T HA -0.128 4.222 4.350 0.001 0.000 0.263 4 T C 1.997 176.543 174.700 -0.257 0.000 1.050 4 T CA 1.632 63.603 62.100 -0.214 0.000 1.140 4 T CB -0.417 68.317 68.868 -0.223 0.000 0.877 4 T HN 0.667 nan 8.240 nan 0.000 0.457 5 S N 1.236 116.870 115.700 -0.109 0.000 2.489 5 S HA 0.132 4.603 4.470 0.001 0.000 0.228 5 S C 1.968 176.561 174.600 -0.011 0.000 0.995 5 S CA 0.371 58.561 58.200 -0.016 0.000 0.934 5 S CB -0.547 62.662 63.200 0.015 0.000 0.771 5 S HN 0.377 nan 8.310 nan 0.000 0.522 6 L N 0.688 121.900 121.223 -0.019 0.000 2.131 6 L HA 0.135 4.476 4.340 0.001 0.000 0.206 6 L C 2.457 179.320 176.870 -0.012 0.000 1.087 6 L CA 0.886 55.730 54.840 0.006 0.000 0.767 6 L CB -0.512 41.564 42.059 0.029 0.000 0.917 6 L HN 0.270 nan 8.230 nan 0.000 0.441 7 I N -0.567 119.964 120.570 -0.066 0.000 2.226 7 I HA -0.327 3.844 4.170 0.001 0.000 0.245 7 I C 2.310 178.382 176.117 -0.074 0.000 1.100 7 I CA 1.591 62.827 61.300 -0.106 0.000 1.374 7 I CB -0.389 37.508 38.000 -0.172 0.000 1.057 7 I HN 0.346 nan 8.210 nan 0.000 0.413 8 H N -0.531 118.559 119.070 0.034 0.000 2.470 8 H HA -0.039 4.518 4.556 0.001 0.000 0.289 8 H C 2.446 177.784 175.328 0.017 0.000 1.033 8 H CA 1.028 57.089 56.048 0.022 0.000 1.331 8 H CB 0.129 29.900 29.762 0.015 0.000 1.414 8 H HN 0.222 nan 8.280 nan 0.000 0.545 9 S N 0.827 116.589 115.700 0.103 0.000 2.383 9 S HA -0.103 4.368 4.470 0.001 0.000 0.227 9 S C 2.092 176.720 174.600 0.047 0.000 1.026 9 S CA 0.798 59.036 58.200 0.063 0.000 0.981 9 S CB -0.155 63.069 63.200 0.041 0.000 0.818 9 S HN 0.292 nan 8.310 nan 0.000 0.472 10 L N 0.842 122.089 121.223 0.039 0.000 2.141 10 L HA -0.029 4.312 4.340 0.001 0.000 0.209 10 L C 2.226 179.120 176.870 0.040 0.000 1.094 10 L CA 0.989 55.847 54.840 0.031 0.000 0.763 10 L CB -0.576 41.495 42.059 0.020 0.000 0.908 10 L HN 0.274 nan 8.230 nan 0.000 0.437 11 I N 0.097 120.704 120.570 0.061 0.000 2.252 11 I HA -0.285 3.886 4.170 0.001 0.000 0.245 11 I C 2.679 178.826 176.117 0.049 0.000 1.102 11 I CA 1.429 62.768 61.300 0.065 0.000 1.385 11 I CB -0.120 37.947 38.000 0.111 0.000 1.064 11 I HN 0.338 nan 8.210 nan 0.000 0.414 12 E N 1.256 121.487 120.200 0.052 0.000 2.051 12 E HA -0.319 4.031 4.350 0.001 0.000 0.192 12 E C 2.012 178.627 176.600 0.026 0.000 0.991 12 E CA 1.707 58.128 56.400 0.035 0.000 0.799 12 E CB -0.071 29.650 29.700 0.035 0.000 0.748 12 E HN 0.323 nan 8.360 nan 0.000 0.449 13 E N 0.694 120.910 120.200 0.026 0.000 2.051 13 E HA -0.183 4.168 4.350 0.001 0.000 0.192 13 E C 2.115 178.726 176.600 0.017 0.000 0.991 13 E CA 2.099 58.510 56.400 0.019 0.000 0.799 13 E CB -0.452 29.259 29.700 0.018 0.000 0.748 13 E HN 0.366 nan 8.360 nan 0.000 0.449 14 S N -0.355 115.356 115.700 0.019 0.000 2.423 14 S HA -0.152 4.319 4.470 0.001 0.000 0.231 14 S C 1.940 176.548 174.600 0.015 0.000 1.014 14 S CA 0.935 59.144 58.200 0.015 0.000 0.965 14 S CB -0.343 62.867 63.200 0.017 0.000 0.785 14 S HN 0.330 nan 8.310 nan 0.000 0.495 15 Q N 1.010 120.820 119.800 0.017 0.000 2.230 15 Q HA 0.056 4.397 4.340 0.001 0.000 0.202 15 Q C 1.554 177.561 176.000 0.011 0.000 0.963 15 Q CA 1.010 56.822 55.803 0.014 0.000 0.866 15 Q CB -0.200 28.546 28.738 0.015 0.000 0.931 15 Q HN 0.537 nan 8.270 nan 0.000 0.452 16 N N 0.263 118.970 118.700 0.012 0.000 2.207 16 N HA -0.130 4.611 4.740 0.001 0.000 0.182 16 N C 1.644 177.159 175.510 0.009 0.000 1.020 16 N CA 0.836 53.892 53.050 0.010 0.000 0.858 16 N CB -0.115 38.379 38.487 0.011 0.000 0.991 16 N HN 0.105 nan 8.380 nan 0.000 0.427 17 Q N 1.387 121.193 119.800 0.009 0.000 2.050 17 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 17 Q C 1.999 178.003 176.000 0.007 0.000 0.980 17 Q CA 1.603 57.411 55.803 0.008 0.000 0.840 17 Q CB -0.446 28.297 28.738 0.007 0.000 0.898 17 Q HN 0.366 nan 8.270 nan 0.000 0.424 18 Q N 0.759 120.563 119.800 0.007 0.000 2.045 18 Q HA -0.262 4.078 4.340 0.001 0.000 0.206 18 Q C 1.874 177.878 176.000 0.006 0.000 0.991 18 Q CA 2.545 58.352 55.803 0.007 0.000 0.851 18 Q CB -0.624 28.119 28.738 0.007 0.000 0.911 18 Q HN 0.532 nan 8.270 nan 0.000 0.418 19 E N -0.067 120.137 120.200 0.007 0.000 2.171 19 E HA -0.243 4.108 4.350 0.001 0.000 0.197 19 E C 1.757 178.361 176.600 0.007 0.000 0.997 19 E CA 1.754 58.158 56.400 0.006 0.000 0.810 19 E CB -0.124 29.580 29.700 0.006 0.000 0.738 19 E HN 0.453 nan 8.360 nan 0.000 0.467 20 K N -0.088 120.316 120.400 0.007 0.000 2.062 20 K HA -0.037 4.284 4.320 0.001 0.000 0.205 20 K C 1.987 178.591 176.600 0.007 0.000 1.051 20 K CA 1.261 57.553 56.287 0.008 0.000 0.941 20 K CB 0.006 32.510 32.500 0.007 0.000 0.719 20 K HN 0.173 nan 8.250 nan 0.000 0.440 21 N N 1.003 119.706 118.700 0.006 0.000 2.084 21 N HA -0.223 4.518 4.740 0.001 0.000 0.190 21 N C 1.714 177.227 175.510 0.005 0.000 1.030 21 N CA 1.269 54.322 53.050 0.005 0.000 0.849 21 N CB -0.193 38.295 38.487 0.003 0.000 1.012 21 N HN 0.345 nan 8.380 nan 0.000 0.423 22 E N 0.735 120.938 120.200 0.005 0.000 2.110 22 E HA -0.166 4.185 4.350 0.001 0.000 0.193 22 E C 1.683 178.287 176.600 0.006 0.000 0.988 22 E CA 0.852 57.255 56.400 0.005 0.000 0.804 22 E CB 0.198 29.901 29.700 0.005 0.000 0.745 22 E HN 0.229 nan 8.360 nan 0.000 0.458 23 Q N 0.531 120.336 119.800 0.008 0.000 2.050 23 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 23 Q C 2.033 178.042 176.000 0.015 0.000 0.980 23 Q CA 1.533 57.342 55.803 0.010 0.000 0.840 23 Q CB -0.339 28.405 28.738 0.010 0.000 0.898 23 Q HN 0.468 nan 8.270 nan 0.000 0.424 24 E N 0.548 120.757 120.200 0.015 0.000 2.049 24 E HA -0.198 4.152 4.350 0.001 0.000 0.198 24 E C 2.166 178.779 176.600 0.021 0.000 1.007 24 E CA 1.081 57.493 56.400 0.020 0.000 0.809 24 E CB -0.099 29.608 29.700 0.012 0.000 0.749 24 E HN 0.265 nan 8.360 nan 0.000 0.450 25 L N 0.438 121.668 121.223 0.011 0.000 2.042 25 L HA -0.217 4.124 4.340 0.001 0.000 0.210 25 L C 2.649 179.524 176.870 0.008 0.000 1.076 25 L CA 0.866 55.710 54.840 0.007 0.000 0.749 25 L CB -0.405 41.656 42.059 0.002 0.000 0.893 25 L HN 0.281 nan 8.230 nan 0.000 0.432 26 L N -0.694 120.533 121.223 0.007 0.000 2.131 26 L HA -0.178 4.163 4.340 0.001 0.000 0.210 26 L C 2.770 179.640 176.870 0.000 0.000 1.092 26 L CA 0.837 55.678 54.840 0.001 0.000 0.759 26 L CB -0.436 41.623 42.059 0.000 0.000 0.903 26 L HN 0.295 nan 8.230 nan 0.000 0.435 27 E N 0.365 120.578 120.200 0.022 0.000 2.007 27 E HA -0.223 4.127 4.350 0.001 0.000 0.194 27 E C 2.318 178.988 176.600 0.117 0.000 0.999 27 E CA 1.091 57.526 56.400 0.058 0.000 0.811 27 E CB -0.618 29.136 29.700 0.090 0.000 0.762 27 E HN 0.401 nan 8.360 nan 0.000 0.450 28 L N 0.969 122.254 121.223 0.103 0.000 2.095 28 L HA -0.324 4.017 4.340 0.001 0.000 0.229 28 L C 2.423 179.329 176.870 0.059 0.000 1.097 28 L CA 2.046 56.935 54.840 0.081 0.000 0.813 28 L CB -0.683 41.387 42.059 0.018 0.000 0.907 28 L HN 0.172 nan 8.230 nan 0.000 0.445 29 D N -0.453 119.952 120.400 0.009 0.000 2.117 29 D HA -0.152 4.489 4.640 0.001 0.000 0.197 29 D C 2.292 178.540 176.300 -0.086 0.000 0.987 29 D CA 1.933 55.913 54.000 -0.033 0.000 0.829 29 D CB 0.104 40.885 40.800 -0.031 0.000 0.961 29 D HN 0.246 nan 8.370 nan 0.000 0.460 30 K N 0.130 120.468 120.400 -0.103 0.000 2.020 30 K HA -0.182 4.139 4.320 0.001 0.000 0.212 30 K C 2.222 178.647 176.600 -0.292 0.000 1.050 30 K CA 1.819 57.968 56.287 -0.231 0.000 0.929 30 K CB -1.918 30.421 32.500 -0.268 0.000 0.714 30 K HN 0.447 nan 8.250 nan 0.000 0.443 31 W N 0.188 121.415 121.300 -0.122 0.000 2.374 31 W HA 0.021 4.682 4.660 0.001 0.000 0.288 31 W C 2.751 179.199 176.519 -0.119 0.000 1.218 31 W CA 1.156 58.442 57.345 -0.098 0.000 1.245 31 W CB 0.031 29.453 29.460 -0.063 0.000 1.126 31 W HN 0.470 nan 8.180 nan 0.000 0.545 32 A N -0.746 122.092 122.820 0.030 0.000 1.930 32 A HA -0.172 4.149 4.320 0.001 0.000 0.217 32 A C 2.006 179.450 177.584 -0.233 0.000 1.175 32 A CA 2.025 54.028 52.037 -0.056 0.000 0.627 32 A CB -0.944 18.012 19.000 -0.073 0.000 0.815 32 A HN 0.150 nan 8.150 nan 0.000 0.443 33 S N -0.411 115.009 115.700 -0.468 0.000 2.371 33 S HA 0.004 4.475 4.470 0.001 0.000 0.224 33 S C 1.768 175.461 174.600 -1.511 0.000 1.029 33 S CA 1.165 58.703 58.200 -1.104 0.000 0.978 33 S CB -0.351 62.123 63.200 -1.210 0.000 0.833 33 S HN 0.514 nan 8.310 nan 0.000 0.466 34 L N 0.349 121.085 121.223 -0.813 0.000 2.217 34 L HA -0.058 4.283 4.340 0.001 0.000 0.211 34 L C 2.290 179.072 176.870 -0.147 0.000 1.107 34 L CA 0.820 55.414 54.840 -0.409 0.000 0.783 34 L CB -0.381 41.563 42.059 -0.191 0.000 0.919 34 L HN 0.535 nan 8.230 nan 0.000 0.442 35 W N 1.687 122.826 121.300 -0.268 0.000 2.379 35 W HA -0.200 4.461 4.660 0.001 0.000 0.307 35 W C 2.095 178.147 176.519 -0.778 0.000 1.200 35 W CA 1.445 58.636 57.345 -0.257 0.000 1.297 35 W CB -0.190 29.211 29.460 -0.098 0.000 1.140 35 W HN 0.253 nan 8.180 nan 0.000 0.507 36 N N 0.206 118.645 118.700 -0.435 0.000 2.149 36 N HA -0.202 4.538 4.740 0.001 0.000 0.188 36 N C 1.291 176.533 175.510 -0.447 0.000 1.019 36 N CA 2.025 54.782 53.050 -0.487 0.000 0.857 36 N CB -1.184 37.175 38.487 -0.215 0.000 0.997 36 N HN 0.313 nan 8.380 nan 0.000 0.426 37 W N 1.748 122.817 121.300 -0.385 0.000 2.863 37 W HA 0.152 4.813 4.660 0.001 0.000 0.258 37 W C 0.718 177.097 176.519 -0.233 0.000 1.298 37 W CA -0.996 56.191 57.345 -0.264 0.000 1.451 37 W CB -1.610 27.779 29.460 -0.119 0.000 1.107 37 W HN -0.131 nan 8.180 nan 0.000 0.641 38 F N 0.000 119.989 119.950 0.065 0.000 0.000 38 F HA 0.000 4.528 4.527 0.002 0.000 0.000 38 F CA 0.000 57.995 58.000 -0.008 0.000 0.000 38 F CB 0.000 38.921 39.000 -0.131 0.000 0.000 38 F HN 0.000 nan 8.300 nan 0.000 0.000