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 2elq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKPF KCSLCEYATR SKSNLKAHMN RHSTEK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N -0.782 114.914 115.700 -0.007 0.000 2.668 2 S HA 0.100 4.565 4.470 -0.008 0.000 0.244 2 S C -0.951 173.644 174.600 -0.008 0.000 1.140 2 S CA -0.418 57.778 58.200 -0.007 0.000 1.134 2 S CB 0.551 63.747 63.200 -0.006 0.000 0.954 2 S HN 0.031 8.337 8.310 -0.007 0.000 0.490 3 S N -0.104 115.590 115.700 -0.009 0.000 2.614 3 S HA 0.084 4.549 4.470 -0.008 0.000 0.288 3 S C 0.476 175.070 174.600 -0.010 0.000 1.137 3 S CA -0.098 58.096 58.200 -0.009 0.000 0.992 3 S CB 1.251 64.446 63.200 -0.007 0.000 1.026 3 S HN -0.656 7.592 8.310 -0.009 0.058 0.486 4 G N 2.401 111.195 108.800 -0.011 0.000 2.422 4 G HA2 -0.317 3.635 3.960 -0.013 0.000 0.301 4 G HA3 -0.317 3.636 3.960 -0.012 0.000 0.301 4 G C 0.225 175.117 174.900 -0.014 0.000 0.981 4 G CA 0.255 45.347 45.100 -0.013 0.000 0.994 4 G HN 0.309 8.593 8.290 -0.010 0.000 0.514 5 S N 1.176 116.867 115.700 -0.015 0.000 3.483 5 S HA -0.038 4.422 4.470 -0.017 0.000 0.274 5 S C 0.289 174.877 174.600 -0.021 0.000 1.289 5 S CA -0.205 57.985 58.200 -0.017 0.000 0.938 5 S CB -0.463 62.727 63.200 -0.016 0.000 1.453 5 S HN -0.242 8.051 8.310 -0.014 0.009 0.494 6 S N 4.905 120.591 115.700 -0.023 0.000 2.931 6 S HA -0.158 4.295 4.470 -0.029 0.000 0.342 6 S C 0.746 175.326 174.600 -0.033 0.000 1.220 6 S CA 0.069 58.252 58.200 -0.028 0.000 1.045 6 S CB 0.770 63.953 63.200 -0.028 0.000 0.758 6 S HN -0.372 7.896 8.310 -0.021 0.029 0.508 7 G N 5.029 113.807 108.800 -0.037 0.000 2.803 7 G HA2 -0.046 3.893 3.960 -0.035 0.000 0.177 7 G HA3 -0.046 3.891 3.960 -0.039 0.000 0.177 7 G C -1.269 173.600 174.900 -0.051 0.000 1.629 7 G CA -0.125 44.951 45.100 -0.040 0.000 1.077 7 G HN 0.095 8.363 8.290 -0.037 0.000 0.556 8 K N -0.670 119.693 120.400 -0.061 0.000 2.512 8 K HA 0.303 4.575 4.320 -0.081 0.000 0.263 8 K C -1.967 174.547 176.600 -0.142 0.000 0.966 8 K CA -2.240 53.999 56.287 -0.080 0.000 0.851 8 K CB 1.990 34.461 32.500 -0.048 0.000 1.395 8 K HN -0.282 7.935 8.250 -0.055 0.000 0.440 9 P HA -0.019 4.146 4.420 -0.424 0.000 0.215 9 P C -0.530 176.376 177.300 -0.657 0.000 1.157 9 P CA 1.085 63.845 63.100 -0.565 0.000 0.859 9 P CB 0.566 31.737 31.700 -0.882 0.000 0.786 10 F N -0.571 119.392 119.950 0.021 0.000 2.403 10 F HA 0.203 4.754 4.527 0.040 0.000 0.355 10 F C -1.877 173.952 175.800 0.049 0.000 1.119 10 F CA -1.229 56.796 58.000 0.042 0.000 1.007 10 F CB 1.133 40.169 39.000 0.061 0.000 1.194 10 F HN -0.746 7.455 8.300 -0.166 0.000 0.443 11 K N 6.197 126.708 120.400 0.184 0.000 2.507 11 K HA 0.313 4.833 4.320 0.141 -0.116 0.253 11 K C -0.867 175.825 176.600 0.154 0.000 0.969 11 K CA -1.377 54.991 56.287 0.135 0.000 0.908 11 K CB 0.631 33.169 32.500 0.063 0.000 1.127 11 K HN 0.131 8.479 8.250 0.163 0.000 0.437 12 C N 8.431 127.854 119.300 0.205 0.000 2.419 12 C HA -0.106 4.467 4.460 0.189 0.000 0.398 12 C C 0.875 175.939 174.990 0.123 0.000 1.498 12 C CA 1.412 60.550 59.018 0.201 0.000 1.494 12 C CB -0.224 27.706 27.740 0.316 0.000 2.485 12 C HN 0.316 8.696 8.230 0.250 0.000 0.608 13 S N 6.518 122.263 115.700 0.075 0.000 2.481 13 S HA -0.169 4.326 4.470 0.042 0.000 0.231 13 S C 0.590 175.190 174.600 -0.000 0.000 0.996 13 S CA 2.121 60.342 58.200 0.035 0.000 0.942 13 S CB 0.227 63.440 63.200 0.021 0.000 0.768 13 S HN 0.405 8.763 8.310 0.079 0.000 0.520 14 L N 0.054 121.252 121.223 -0.042 0.000 2.034 14 L HA -0.051 4.216 4.340 -0.120 0.000 0.203 14 L C 0.523 177.373 176.870 -0.032 0.000 1.074 14 L CA 0.789 55.543 54.840 -0.143 0.000 0.748 14 L CB 0.383 42.131 42.059 -0.518 0.000 0.905 14 L HN -0.386 7.786 8.230 -0.019 0.047 0.439 15 C N -4.823 114.530 119.300 0.089 0.000 3.017 15 C HA 0.369 4.896 4.460 0.112 0.000 0.380 15 C C -0.747 174.337 174.990 0.156 0.000 1.583 15 C CA -2.388 56.731 59.018 0.168 0.000 1.616 15 C CB 2.876 30.807 27.740 0.318 0.000 2.145 15 C HN -0.592 7.721 8.230 0.139 0.000 0.466 16 E N -0.405 119.877 120.200 0.136 0.000 2.320 16 E HA -0.158 4.234 4.350 0.071 0.000 0.189 16 E C -1.373 175.273 176.600 0.077 0.000 1.100 16 E CA -0.456 55.995 56.400 0.086 0.000 1.009 16 E CB -0.410 29.321 29.700 0.052 0.000 1.145 16 E HN 0.037 8.482 8.360 0.142 0.000 0.454 17 Y N 1.255 121.535 120.300 -0.033 0.000 2.365 17 Y HA -0.104 4.364 4.550 -0.137 0.000 0.340 17 Y C -2.534 173.286 175.900 -0.132 0.000 1.016 17 Y CA -0.124 57.871 58.100 -0.175 0.000 1.196 17 Y CB 0.951 39.066 38.460 -0.576 0.000 1.167 17 Y HN -0.822 7.484 8.280 0.251 0.125 0.509 18 A N 6.894 129.486 122.820 -0.381 0.000 2.539 18 A HA 0.812 5.301 4.320 0.064 -0.131 0.296 18 A C -2.241 175.179 177.584 -0.274 0.000 1.073 18 A CA -1.322 50.622 52.037 -0.154 0.000 0.700 18 A CB 3.441 22.404 19.000 -0.061 0.000 1.296 18 A HN 0.120 7.883 8.150 -0.645 0.000 0.405 19 T N -0.703 113.841 114.554 -0.015 0.000 2.932 19 T HA 0.219 4.526 4.350 -0.073 0.000 0.318 19 T C -0.203 174.601 174.700 0.174 0.000 1.265 19 T CA -1.654 60.458 62.100 0.020 0.000 1.036 19 T CB 2.417 71.319 68.868 0.056 0.000 1.209 19 T HN 0.149 8.469 8.240 0.133 0.000 0.484 20 R N 2.249 122.817 120.500 0.114 0.000 2.235 20 R HA -0.053 4.350 4.340 0.105 0.000 0.213 20 R C 0.185 176.650 176.300 0.276 0.000 1.059 20 R CA 0.826 57.010 56.100 0.140 0.000 0.997 20 R CB 0.195 30.530 30.300 0.058 0.000 0.884 20 R HN 0.403 8.704 8.270 0.051 0.000 0.462 21 S N -0.911 114.926 115.700 0.230 0.000 2.437 21 S HA 0.217 4.823 4.470 0.227 0.000 0.305 21 S C -0.205 174.406 174.600 0.017 0.000 1.109 21 S CA -1.654 56.646 58.200 0.167 0.000 1.099 21 S CB 1.589 64.836 63.200 0.079 0.000 1.004 21 S HN -0.460 7.907 8.310 0.167 0.043 0.475 22 K N 7.422 127.653 120.400 -0.281 0.000 2.211 22 K HA -0.250 3.409 4.320 -1.102 0.000 0.203 22 K C 1.488 177.901 176.600 -0.312 0.000 1.050 22 K CA 2.793 58.604 56.287 -0.792 0.000 0.945 22 K CB -0.581 31.268 32.500 -1.085 0.000 0.732 22 K HN 0.776 8.977 8.250 -0.082 0.000 0.451 23 S N -0.595 115.016 115.700 -0.148 0.000 2.399 23 S HA -0.326 4.093 4.470 -0.086 0.000 0.231 23 S C 1.662 176.244 174.600 -0.030 0.000 1.022 23 S CA 2.548 60.704 58.200 -0.072 0.000 0.983 23 S CB -0.466 62.714 63.200 -0.033 0.000 0.803 23 S HN -0.262 7.951 8.310 -0.114 0.029 0.480 24 N N 2.524 121.228 118.700 0.006 0.000 2.092 24 N HA -0.163 4.616 4.740 0.064 0.000 0.189 24 N C 1.943 177.522 175.510 0.116 0.000 1.040 24 N CA 2.538 55.634 53.050 0.077 0.000 0.845 24 N CB 0.332 38.889 38.487 0.117 0.000 1.017 24 N HN -0.855 7.400 8.380 -0.005 0.122 0.426 25 L N 0.857 122.160 121.223 0.134 0.000 2.043 25 L HA -0.315 4.184 4.340 0.266 0.000 0.212 25 L C 1.022 177.917 176.870 0.041 0.000 1.075 25 L CA 2.917 57.854 54.840 0.162 0.000 0.752 25 L CB -0.401 41.748 42.059 0.149 0.000 0.891 25 L HN -0.553 7.731 8.230 0.090 0.000 0.432 26 K N -1.391 118.993 120.400 -0.026 0.000 2.127 26 K HA -0.442 3.854 4.320 -0.040 0.000 0.208 26 K C 2.070 178.647 176.600 -0.038 0.000 1.047 26 K CA 3.198 59.459 56.287 -0.043 0.000 0.927 26 K CB -0.467 31.994 32.500 -0.065 0.000 0.716 26 K HN -0.169 8.037 8.250 -0.065 0.005 0.450 27 A N -3.297 119.509 122.820 -0.024 0.000 1.930 27 A HA -0.180 4.111 4.320 -0.049 0.000 0.215 27 A C 1.613 179.145 177.584 -0.087 0.000 1.176 27 A CA 2.698 54.712 52.037 -0.039 0.000 0.632 27 A CB -0.813 18.182 19.000 -0.008 0.000 0.819 27 A HN -0.301 7.721 8.150 -0.004 0.127 0.445 28 H N 0.262 119.194 119.070 -0.230 0.000 2.326 28 H HA -0.223 4.108 4.556 -0.375 0.000 0.301 28 H C 2.447 177.563 175.328 -0.353 0.000 1.081 28 H CA 3.291 59.075 56.048 -0.440 0.000 1.334 28 H CB 0.049 29.165 29.762 -1.077 0.000 1.385 28 H HN -0.875 7.302 8.280 -0.000 0.103 0.504 29 M N -1.835 117.593 119.600 -0.287 0.000 2.143 29 M HA -0.451 3.976 4.480 -0.087 0.000 0.258 29 M C 2.290 178.467 176.300 -0.205 0.000 1.071 29 M CA 2.236 57.438 55.300 -0.164 0.000 1.088 29 M CB -1.736 30.866 32.600 0.003 0.000 1.360 29 M HN 0.528 8.783 8.290 -0.059 0.000 0.404 30 N N -0.416 118.167 118.700 -0.195 0.000 2.094 30 N HA -0.317 4.364 4.740 -0.098 0.000 0.191 30 N C 1.768 177.156 175.510 -0.204 0.000 1.023 30 N CA 2.883 55.843 53.050 -0.150 0.000 0.857 30 N CB -0.300 38.117 38.487 -0.117 0.000 1.013 30 N HN -0.444 7.813 8.380 -0.175 0.018 0.426 31 R N -2.703 117.585 120.500 -0.352 0.000 2.200 31 R HA -0.257 3.937 4.340 -0.244 0.000 0.234 31 R C 2.296 178.373 176.300 -0.371 0.000 1.127 31 R CA 2.296 58.164 56.100 -0.386 0.000 0.989 31 R CB -0.082 29.901 30.300 -0.529 0.000 0.869 31 R HN -0.246 7.656 8.270 -0.420 0.116 0.459 32 H N -1.732 117.190 119.070 -0.246 0.000 2.989 32 H HA 0.114 4.586 4.556 -0.140 0.000 0.284 32 H C -0.680 174.584 175.328 -0.106 0.000 1.440 32 H CA 0.476 56.423 56.048 -0.167 0.000 1.209 32 H CB -2.097 27.562 29.762 -0.173 0.000 1.453 32 H HN -0.139 7.725 8.280 -0.401 0.175 0.550 33 S N -1.202 114.489 115.700 -0.016 0.000 3.171 33 S HA 0.049 4.520 4.470 0.001 0.000 0.258 33 S C 0.037 174.626 174.600 -0.018 0.000 1.083 33 S CA 0.672 58.863 58.200 -0.015 0.000 0.801 33 S CB 1.322 64.502 63.200 -0.033 0.000 0.831 33 S HN -0.273 7.887 8.310 -0.067 0.109 0.462 34 T N 3.118 117.651 114.554 -0.034 0.000 2.909 34 T HA 0.030 4.368 4.350 -0.020 0.000 0.286 34 T C -0.055 174.632 174.700 -0.021 0.000 1.002 34 T CA 0.128 62.211 62.100 -0.028 0.000 1.074 34 T CB 0.735 69.582 68.868 -0.035 0.000 0.984 34 T HN -0.480 7.727 8.240 -0.054 0.000 0.495 35 E N 1.808 122.001 120.200 -0.012 0.000 2.450 35 E HA -0.304 4.044 4.350 -0.003 0.000 0.244 35 E C -1.279 175.324 176.600 0.004 0.000 1.226 35 E CA 1.614 58.011 56.400 -0.006 0.000 0.720 35 E CB -0.768 28.927 29.700 -0.009 0.000 1.254 35 E HN 0.449 8.802 8.360 -0.012 0.000 0.399 36 K N 0.000 120.406 120.400 0.010 0.000 2.780 36 K HA 0.000 4.340 4.320 0.034 0.000 0.191 36 K CA 0.000 56.307 56.287 0.033 0.000 0.838 36 K CB 0.000 32.542 32.500 0.069 0.000 1.064 36 K HN 0.000 8.222 8.250 0.004 0.031 0.543