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 2e74_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVEPLLDGLV LGLVFATLGG LFYAAYQQYK RPNELGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 2.944 122.859 119.914 0.001 0.000 3.681 2 V HA 0.260 4.380 4.120 0.000 0.000 0.298 2 V C 0.397 176.492 176.094 0.002 0.000 1.097 2 V CA 0.313 62.614 62.300 0.002 0.000 1.125 2 V CB 1.091 32.916 31.823 0.003 0.000 1.140 2 V HN 0.804 nan 8.190 nan 0.000 0.476 3 E N 0.992 121.194 120.200 0.002 0.000 2.712 3 E HA 0.243 4.593 4.350 0.000 0.000 0.372 3 E C -2.306 174.295 176.600 0.003 0.000 1.058 3 E CA -1.259 55.142 56.400 0.002 0.000 0.747 3 E CB 1.675 31.375 29.700 0.000 0.000 1.596 3 E HN 0.314 nan 8.360 nan 0.000 0.380 4 P HA -0.169 nan 4.420 nan 0.000 0.215 4 P C 1.577 178.881 177.300 0.007 0.000 1.157 4 P CA 0.651 63.755 63.100 0.007 0.000 0.874 4 P CB 0.311 32.015 31.700 0.007 0.000 0.790 5 L N -1.220 120.006 121.223 0.005 0.000 2.042 5 L HA -0.144 4.197 4.340 0.000 0.000 0.210 5 L C 2.226 179.098 176.870 0.004 0.000 1.076 5 L CA 1.687 56.530 54.840 0.005 0.000 0.749 5 L CB -1.316 40.745 42.059 0.004 0.000 0.893 5 L HN -0.081 nan 8.230 nan 0.000 0.432 6 L N -1.116 120.108 121.223 0.002 0.000 1.993 6 L HA -0.207 4.133 4.340 0.000 0.000 0.206 6 L C 2.179 179.048 176.870 -0.002 0.000 1.074 6 L CA 1.818 56.657 54.840 -0.002 0.000 0.746 6 L CB -0.611 41.446 42.059 -0.003 0.000 0.896 6 L HN 0.253 nan 8.230 nan 0.000 0.435 7 D N 0.110 120.509 120.400 -0.001 0.000 2.191 7 D HA -0.242 4.398 4.640 0.000 0.000 0.190 7 D C 1.870 178.174 176.300 0.007 0.000 1.007 7 D CA 1.670 55.670 54.000 0.001 0.000 0.865 7 D CB -0.611 40.192 40.800 0.006 0.000 0.929 7 D HN 0.555 nan 8.370 nan 0.000 0.447 8 G N 0.177 108.985 108.800 0.013 0.000 2.404 8 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 8 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 8 G C 1.773 176.685 174.900 0.019 0.000 1.174 8 G CA 0.491 45.605 45.100 0.023 0.000 0.780 8 G HN 0.280 nan 8.290 nan 0.000 0.537 9 L N 0.282 121.510 121.223 0.009 0.000 2.042 9 L HA -0.135 4.205 4.340 0.000 0.000 0.210 9 L C 2.994 179.858 176.870 -0.009 0.000 1.076 9 L CA 0.543 55.386 54.840 0.004 0.000 0.749 9 L CB -0.709 41.349 42.059 -0.001 0.000 0.893 9 L HN 0.084 nan 8.230 nan 0.000 0.432 10 V N 0.410 120.312 119.914 -0.019 0.000 2.215 10 V HA -0.354 3.766 4.120 0.000 0.000 0.249 10 V C 2.422 178.469 176.094 -0.079 0.000 1.054 10 V CA 2.273 64.545 62.300 -0.046 0.000 1.012 10 V CB -0.528 31.268 31.823 -0.046 0.000 0.639 10 V HN 0.333 nan 8.190 nan 0.000 0.448 11 L N 0.097 121.282 121.223 -0.063 0.000 1.989 11 L HA -0.117 4.224 4.340 0.000 0.000 0.211 11 L C 2.760 179.639 176.870 0.014 0.000 1.071 11 L CA 1.950 56.732 54.840 -0.097 0.000 0.749 11 L CB -1.630 40.475 42.059 0.077 0.000 0.890 11 L HN 0.517 nan 8.230 nan 0.000 0.431 12 G N 0.568 109.421 108.800 0.088 0.000 2.574 12 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 12 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 12 G C 1.624 176.565 174.900 0.069 0.000 1.173 12 G CA 1.211 46.376 45.100 0.108 0.000 0.772 12 G HN 0.254 nan 8.290 nan 0.000 0.585 13 L N -0.175 121.053 121.223 0.008 0.000 2.095 13 L HA -0.025 4.315 4.340 0.000 0.000 0.204 13 L C 3.057 179.903 176.870 -0.039 0.000 1.080 13 L CA 0.251 55.087 54.840 -0.006 0.000 0.759 13 L CB -0.467 41.583 42.059 -0.016 0.000 0.914 13 L HN 0.123 nan 8.230 nan 0.000 0.439 14 V N 0.206 120.043 119.914 -0.128 0.000 2.219 14 V HA -0.353 3.767 4.120 0.000 0.000 0.248 14 V C 2.261 178.256 176.094 -0.164 0.000 1.053 14 V CA 2.316 64.483 62.300 -0.221 0.000 1.009 14 V CB -0.695 30.872 31.823 -0.428 0.000 0.636 14 V HN 0.233 nan 8.190 nan 0.000 0.445 15 F N 0.560 120.528 119.950 0.030 0.000 2.102 15 F HA -0.166 4.362 4.527 0.000 0.000 0.298 15 F C 2.501 178.326 175.800 0.042 0.000 1.105 15 F CA 1.257 59.281 58.000 0.040 0.000 1.239 15 F CB -0.776 38.240 39.000 0.026 0.000 0.991 15 F HN 0.124 nan 8.300 nan 0.000 0.474 16 A N -0.835 122.102 122.820 0.196 0.000 2.131 16 A HA -0.148 4.173 4.320 0.000 0.000 0.220 16 A C 2.060 179.701 177.584 0.094 0.000 1.158 16 A CA 2.204 54.312 52.037 0.118 0.000 0.665 16 A CB -0.959 18.085 19.000 0.072 0.000 0.795 16 A HN 0.385 nan 8.150 nan 0.000 0.460 17 T N -0.624 113.979 114.554 0.082 0.000 2.990 17 T HA 0.122 4.472 4.350 0.000 0.000 0.237 17 T C 1.791 176.533 174.700 0.071 0.000 1.009 17 T CA 0.661 62.791 62.100 0.051 0.000 1.195 17 T CB -0.341 68.533 68.868 0.009 0.000 0.885 17 T HN 0.304 nan 8.240 nan 0.000 0.424 18 L N 1.004 122.279 121.223 0.087 0.000 2.054 18 L HA -0.243 4.097 4.340 0.000 0.000 0.220 18 L C 2.727 179.772 176.870 0.292 0.000 1.081 18 L CA 1.825 56.760 54.840 0.157 0.000 0.780 18 L CB -1.170 41.045 42.059 0.261 0.000 0.893 18 L HN 0.423 nan 8.230 nan 0.000 0.438 19 G N -0.554 108.412 108.800 0.278 0.000 2.639 19 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 19 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 19 G C 1.467 176.515 174.900 0.247 0.000 1.267 19 G CA 0.778 46.039 45.100 0.268 0.000 0.801 19 G HN 0.508 nan 8.290 nan 0.000 0.592 20 G N -0.132 108.765 108.800 0.161 0.000 2.516 20 G HA2 -0.089 3.871 3.960 0.000 0.000 0.221 20 G HA3 -0.089 3.871 3.960 0.000 0.000 0.221 20 G C 1.614 176.638 174.900 0.207 0.000 1.107 20 G CA 0.903 46.114 45.100 0.184 0.000 0.747 20 G HN 0.304 nan 8.290 nan 0.000 0.567 21 L N -0.271 121.019 121.223 0.111 0.000 2.022 21 L HA 0.289 4.629 4.340 0.000 0.000 0.204 21 L C 2.653 179.519 176.870 -0.007 0.000 1.076 21 L CA 1.049 55.878 54.840 -0.018 0.000 0.749 21 L CB -1.309 40.642 42.059 -0.179 0.000 0.903 21 L HN 0.275 nan 8.230 nan 0.000 0.439 22 F N -1.246 118.765 119.950 0.102 0.000 2.085 22 F HA -0.398 4.129 4.527 0.000 0.000 0.299 22 F C 2.591 178.483 175.800 0.153 0.000 1.096 22 F CA 2.224 60.288 58.000 0.106 0.000 1.227 22 F CB -1.001 38.051 39.000 0.086 0.000 0.983 22 F HN 0.174 nan 8.300 nan 0.000 0.482 23 Y N 0.770 121.209 120.300 0.232 0.000 2.181 23 Y HA -0.324 4.226 4.550 0.000 0.000 0.284 23 Y C 2.170 178.172 175.900 0.170 0.000 1.179 23 Y CA 1.266 59.451 58.100 0.142 0.000 1.179 23 Y CB -0.626 37.881 38.460 0.078 0.000 0.973 23 Y HN 0.014 nan 8.280 nan 0.000 0.519 24 A N 0.007 122.869 122.820 0.070 0.000 1.975 24 A HA 0.169 4.489 4.320 0.000 0.000 0.215 24 A C 2.385 179.961 177.584 -0.012 0.000 1.170 24 A CA 0.980 52.977 52.037 -0.066 0.000 0.656 24 A CB -1.268 17.750 19.000 0.030 0.000 0.821 24 A HN 0.565 nan 8.150 nan 0.000 0.449 25 A N -1.220 121.633 122.820 0.056 0.000 1.940 25 A HA -0.153 4.167 4.320 0.000 0.000 0.219 25 A C 2.093 179.750 177.584 0.120 0.000 1.176 25 A CA 1.742 53.824 52.037 0.075 0.000 0.631 25 A CB -0.720 18.330 19.000 0.083 0.000 0.814 25 A HN 0.708 nan 8.150 nan 0.000 0.446 26 Y N -0.429 119.877 120.300 0.010 0.000 2.153 26 Y HA -0.156 4.394 4.550 0.000 0.000 0.289 26 Y C 2.600 178.491 175.900 -0.015 0.000 1.119 26 Y CA 1.979 60.089 58.100 0.017 0.000 1.116 26 Y CB -0.419 38.045 38.460 0.007 0.000 1.004 26 Y HN 0.402 nan 8.280 nan 0.000 0.501 27 Q N -0.021 119.842 119.800 0.106 0.000 2.344 27 Q HA -0.324 4.016 4.340 0.000 0.000 0.212 27 Q C 1.735 177.718 176.000 -0.029 0.000 0.991 27 Q CA 2.188 57.970 55.803 -0.036 0.000 0.897 27 Q CB -0.075 28.457 28.738 -0.343 0.000 0.915 27 Q HN 0.661 nan 8.270 nan 0.000 0.438 28 Q N -1.678 118.111 119.800 -0.017 0.000 2.402 28 Q HA -0.032 4.308 4.340 0.000 0.000 0.231 28 Q C 0.797 176.789 176.000 -0.014 0.000 0.888 28 Q CA 0.028 55.821 55.803 -0.017 0.000 0.938 28 Q CB 0.361 29.095 28.738 -0.006 0.000 1.086 28 Q HN 0.439 nan 8.270 nan 0.000 0.543 29 Y N 1.263 121.475 120.300 -0.147 0.000 2.665 29 Y HA -0.090 4.460 4.550 0.000 0.000 0.320 29 Y C 1.024 176.788 175.900 -0.225 0.000 1.204 29 Y CA 0.941 58.931 58.100 -0.183 0.000 1.315 29 Y CB 0.136 38.451 38.460 -0.240 0.000 1.033 29 Y HN -0.085 nan 8.280 nan 0.000 0.509 30 K N -0.762 119.543 120.400 -0.159 0.000 2.642 30 K HA 0.164 4.484 4.320 0.000 0.000 0.214 30 K C 0.578 177.111 176.600 -0.112 0.000 1.451 30 K CA -0.398 55.792 56.287 -0.161 0.000 0.917 30 K CB 0.258 32.695 32.500 -0.104 0.000 1.779 30 K HN -0.125 nan 8.250 nan 0.000 0.447 31 R N 3.043 123.505 120.500 -0.064 0.000 4.306 31 R HA 0.155 4.495 4.340 0.000 0.000 0.266 31 R C -2.316 173.954 176.300 -0.050 0.000 1.624 31 R CA -1.275 54.797 56.100 -0.047 0.000 1.487 31 R CB 0.105 30.394 30.300 -0.019 0.000 1.441 31 R HN 0.098 nan 8.270 nan 0.000 0.750 32 P HA 0.252 nan 4.420 nan 0.000 0.338 32 P C -0.337 176.934 177.300 -0.049 0.000 1.308 32 P CA -0.361 62.702 63.100 -0.063 0.000 0.753 32 P CB 0.472 32.117 31.700 -0.092 0.000 1.579 33 N N -1.103 117.570 118.700 -0.045 0.000 1.424 33 N HA -0.276 4.464 4.740 0.000 0.000 0.147 33 N C -0.774 174.720 175.510 -0.027 0.000 0.709 33 N CA 2.128 55.156 53.050 -0.037 0.000 1.052 33 N CB -1.643 36.818 38.487 -0.043 0.000 1.281 33 N HN 0.724 nan 8.380 nan 0.000 0.478 34 E N 0.128 120.313 120.200 -0.025 0.000 8.169 34 E HA -0.269 4.081 4.350 0.000 0.000 0.462 34 E C 0.566 177.157 176.600 -0.014 0.000 0.926 34 E CA 1.151 57.540 56.400 -0.018 0.000 1.605 34 E CB -0.337 29.354 29.700 -0.016 0.000 0.980 34 E HN 0.542 nan 8.360 nan 0.000 0.369 35 L N -1.014 120.202 121.223 -0.012 0.000 2.962 35 L HA -0.321 4.019 4.340 0.000 0.000 0.424 35 L C 1.124 177.988 176.870 -0.010 0.000 0.702 35 L CA 1.226 56.060 54.840 -0.009 0.000 3.054 35 L CB -1.663 40.391 42.059 -0.008 0.000 0.739 35 L HN 1.066 nan 8.230 nan 0.000 0.730 36 G N -0.601 108.192 108.800 -0.013 0.000 2.161 36 G HA2 0.436 4.396 3.960 0.000 0.000 0.140 36 G HA3 0.436 4.396 3.960 0.000 0.000 0.140 36 G C 0.641 175.532 174.900 -0.014 0.000 1.040 36 G CA 0.210 45.302 45.100 -0.013 0.000 0.735 36 G HN 1.708 nan 8.290 nan 0.000 0.496 37 G N 0.000 108.791 108.800 -0.016 0.000 5.446 37 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 37 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925