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 2gqe_1_A DATA FIRST_RESID 0 DATA SEQUENCE GHMVIGTWDC DTCLVQNKPE AIKCVACETP KP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.990 3.960 0.050 0.000 0.244 0 G C 0.000 174.983 174.900 0.138 0.000 0.946 0 G CA 0.000 45.141 45.100 0.068 0.000 0.502 1 H N 0.636 119.709 119.070 0.004 0.000 2.934 1 H HA 0.244 4.802 4.556 0.004 0.000 0.340 1 H C -0.548 174.784 175.328 0.007 0.000 1.008 1 H CA 0.323 56.374 56.048 0.005 0.000 1.317 1 H CB 1.557 31.322 29.762 0.004 0.000 1.670 1 H HN -0.463 7.901 8.280 0.139 0.000 0.516 2 M N 0.079 119.540 119.600 -0.232 0.000 2.210 2 M HA -0.247 4.143 4.480 -0.150 0.000 0.198 2 M C -1.121 175.121 176.300 -0.096 0.000 0.319 2 M CA 0.964 56.131 55.300 -0.222 0.000 0.399 2 M CB -1.241 31.132 32.600 -0.380 0.000 1.227 2 M HN 0.375 8.587 8.290 -0.130 0.000 0.931 3 V N -1.135 118.759 119.914 -0.033 0.000 3.253 3 V HA 0.199 4.315 4.120 -0.007 0.000 0.320 3 V C -0.764 175.337 176.094 0.012 0.000 1.442 3 V CA -0.943 61.356 62.300 -0.002 0.000 1.097 3 V CB 0.423 32.257 31.823 0.018 0.000 1.008 3 V HN -0.429 7.743 8.190 -0.017 0.008 0.463 4 I N -2.032 118.541 120.570 0.006 0.000 3.624 4 I HA -0.188 3.993 4.170 0.018 0.000 0.226 4 I C 0.548 176.685 176.117 0.034 0.000 1.359 4 I CA 0.932 62.242 61.300 0.017 0.000 1.076 4 I CB -0.201 37.806 38.000 0.011 0.000 1.508 4 I HN -0.587 7.556 8.210 -0.008 0.061 0.814 5 G N -1.078 107.750 108.800 0.047 0.000 2.192 5 G HA2 -0.194 3.807 3.960 0.068 0.000 0.193 5 G HA3 -0.194 3.812 3.960 0.077 0.000 0.193 5 G C -0.894 174.087 174.900 0.135 0.000 0.999 5 G CA -0.224 44.923 45.100 0.078 0.000 0.659 5 G HN 0.487 8.799 8.290 0.038 0.000 0.503 6 T N -1.321 113.289 114.554 0.093 0.000 2.923 6 T HA -0.237 4.293 4.350 0.103 -0.118 0.304 6 T C 0.699 175.471 174.700 0.120 0.000 1.044 6 T CA 0.850 62.986 62.100 0.061 0.000 1.141 6 T CB 0.269 69.103 68.868 -0.056 0.000 1.023 6 T HN -0.662 7.553 8.240 0.054 0.057 0.533 7 W N 3.375 124.675 121.300 -0.000 0.000 2.496 7 W HA 0.267 4.927 4.660 -0.001 0.000 0.327 7 W C -2.027 174.492 176.519 0.000 0.000 1.086 7 W CA -2.462 54.883 57.345 -0.000 0.000 1.222 7 W CB 1.054 30.514 29.460 -0.001 0.000 1.304 7 W HN 0.378 8.386 8.180 -0.287 0.000 0.547 8 D N 2.184 122.661 120.400 0.129 0.000 2.177 8 D HA 0.061 4.756 4.640 -0.107 -0.119 0.247 8 D C -0.374 175.991 176.300 0.108 0.000 1.063 8 D CA -1.213 52.799 54.000 0.020 0.000 0.867 8 D CB 0.956 41.769 40.800 0.022 0.000 1.168 8 D HN -0.099 8.387 8.370 0.194 0.000 0.445 9 C N 1.571 120.890 119.300 0.032 0.000 2.705 9 C HA -0.070 4.523 4.460 0.222 0.000 0.348 9 C C -0.157 174.883 174.990 0.083 0.000 1.386 9 C CA 0.479 59.556 59.018 0.099 0.000 2.361 9 C CB 0.706 28.464 27.740 0.031 0.000 2.486 9 C HN 0.123 8.190 8.230 -0.067 0.123 0.728 10 D N 0.726 121.176 120.400 0.084 0.000 2.562 10 D HA 0.260 4.928 4.640 0.046 0.000 0.246 10 D C -0.491 175.835 176.300 0.043 0.000 1.347 10 D CA 1.192 55.227 54.000 0.057 0.000 0.800 10 D CB 1.320 42.156 40.800 0.061 0.000 1.111 10 D HN 0.407 8.837 8.370 0.100 0.000 0.508 11 T N -0.434 114.146 114.554 0.042 0.000 3.105 11 T HA 0.235 4.601 4.350 0.026 0.000 0.257 11 T C -0.058 174.655 174.700 0.021 0.000 0.949 11 T CA 1.169 63.288 62.100 0.032 0.000 0.959 11 T CB 1.426 70.316 68.868 0.037 0.000 1.205 11 T HN -0.107 8.163 8.240 0.050 0.000 0.496 12 C N 0.230 119.542 119.300 0.019 0.000 3.392 12 C HA 0.282 4.745 4.460 0.005 0.000 0.301 12 C C -1.060 173.926 174.990 -0.005 0.000 1.354 12 C CA -0.722 58.300 59.018 0.005 0.000 1.732 12 C CB 1.496 29.237 27.740 0.002 0.000 2.269 12 C HN -0.429 7.818 8.230 0.027 0.000 0.673 13 L N -0.825 120.396 121.223 -0.003 0.000 3.425 13 L HA -0.310 4.026 4.340 -0.007 0.000 0.686 13 L C -2.093 174.755 176.870 -0.037 0.000 1.147 13 L CA 1.288 56.120 54.840 -0.013 0.000 1.187 13 L CB -1.481 40.572 42.059 -0.009 0.000 1.670 13 L HN -0.252 7.983 8.230 0.009 0.000 0.874 14 V N 1.742 121.618 119.914 -0.064 0.000 2.817 14 V HA 0.061 4.126 4.120 -0.092 0.000 0.303 14 V C -0.908 175.068 176.094 -0.196 0.000 1.151 14 V CA -1.300 60.934 62.300 -0.111 0.000 0.929 14 V CB 3.283 35.040 31.823 -0.110 0.000 1.030 14 V HN -0.646 7.512 8.190 -0.054 0.000 0.427 15 Q N 5.235 124.913 119.800 -0.204 0.000 2.306 15 Q HA 0.377 4.714 4.340 -0.327 -0.193 0.241 15 Q C -0.665 175.069 176.000 -0.443 0.000 0.948 15 Q CA -0.245 55.383 55.803 -0.292 0.000 0.886 15 Q CB 1.519 30.150 28.738 -0.178 0.000 1.227 15 Q HN 0.340 8.520 8.270 -0.150 0.000 0.457 16 N N 0.504 118.772 118.700 -0.719 0.000 2.610 16 N HA 0.269 4.748 4.740 -0.436 0.000 0.264 16 N C -2.085 173.084 175.510 -0.569 0.000 1.348 16 N CA -0.833 51.764 53.050 -0.755 0.000 0.819 16 N CB 3.989 41.758 38.487 -1.197 0.000 1.521 16 N HN 0.630 8.540 8.380 -0.784 0.000 0.497 17 K N -0.509 119.770 120.400 -0.201 0.000 2.295 17 K HA 0.288 4.614 4.320 0.009 0.000 0.270 17 K C -0.416 176.368 176.600 0.306 0.000 1.011 17 K CA -1.190 55.113 56.287 0.026 0.000 0.953 17 K CB -0.193 32.331 32.500 0.040 0.000 0.956 17 K HN 0.243 8.391 8.250 -0.170 0.000 0.477 18 P HA -0.059 4.656 4.420 0.491 0.000 0.234 18 P C -0.368 177.051 177.300 0.198 0.000 1.167 18 P CA 1.455 64.755 63.100 0.334 0.000 0.763 18 P CB 0.057 31.871 31.700 0.191 0.000 0.835 19 E N -2.423 117.878 120.200 0.168 0.000 2.478 19 E HA -0.044 4.353 4.350 0.078 0.000 0.194 19 E C -0.560 176.113 176.600 0.123 0.000 1.045 19 E CA -0.430 56.035 56.400 0.107 0.000 0.868 19 E CB -1.260 28.484 29.700 0.074 0.000 0.885 19 E HN 0.047 8.437 8.360 0.168 0.071 0.505 20 A N 0.100 123.047 122.820 0.210 0.000 2.246 20 A HA 0.164 4.568 4.320 0.140 0.000 0.291 20 A C -0.835 176.868 177.584 0.197 0.000 1.103 20 A CA -0.737 51.431 52.037 0.218 0.000 0.844 20 A CB 2.124 21.293 19.000 0.283 0.000 1.136 20 A HN -0.475 7.680 8.150 0.298 0.173 0.500 21 I N -3.070 117.596 120.570 0.160 0.000 4.139 21 I HA -0.003 4.168 4.170 0.001 0.000 0.320 21 I C -1.592 174.587 176.117 0.104 0.000 1.290 21 I CA 0.807 62.150 61.300 0.072 0.000 1.253 21 I CB 0.695 38.719 38.000 0.039 0.000 1.122 21 I HN 0.286 8.592 8.210 0.161 0.000 0.421 22 K N -4.262 116.294 120.400 0.259 0.000 2.367 22 K HA 0.556 5.263 4.320 0.331 -0.188 0.272 22 K C -1.544 175.348 176.600 0.485 0.000 1.046 22 K CA -2.163 54.325 56.287 0.336 0.000 0.895 22 K CB 2.091 34.691 32.500 0.167 0.000 1.512 22 K HN -0.793 7.617 8.250 0.266 0.000 0.433 23 C N -0.185 119.329 119.300 0.356 0.000 2.656 23 C HA 0.213 4.786 4.460 -0.149 -0.202 0.391 23 C C 1.204 176.199 174.990 0.009 0.000 1.300 23 C CA 0.129 59.193 59.018 0.077 0.000 2.302 23 C CB 1.081 28.856 27.740 0.058 0.000 2.655 23 C HN 0.043 8.445 8.230 0.316 0.018 0.656 24 V N 3.775 123.639 119.914 -0.083 0.000 3.271 24 V HA 0.001 4.110 4.120 -0.017 0.000 0.327 24 V C -0.991 175.074 176.094 -0.048 0.000 1.389 24 V CA 1.154 63.421 62.300 -0.054 0.000 1.156 24 V CB 0.564 32.339 31.823 -0.079 0.000 1.103 24 V HN 0.736 9.136 8.190 -0.175 -0.315 0.453 25 A N -0.309 122.485 122.820 -0.042 0.000 1.817 25 A HA 0.082 4.386 4.320 -0.027 0.000 0.204 25 A C -0.182 177.396 177.584 -0.010 0.000 1.741 25 A CA 1.174 53.192 52.037 -0.031 0.000 1.196 25 A CB 0.053 19.026 19.000 -0.045 0.000 1.211 25 A HN 0.223 8.268 8.150 -0.040 0.081 0.450 26 C N -3.887 115.413 119.300 0.000 0.000 3.230 26 C HA 0.313 4.780 4.460 0.011 0.000 0.300 26 C C -0.545 174.464 174.990 0.032 0.000 1.292 26 C CA -1.071 57.956 59.018 0.016 0.000 1.707 26 C CB 1.232 28.985 27.740 0.021 0.000 2.181 26 C HN -0.405 7.822 8.230 -0.005 0.000 0.655 27 E N -1.187 119.038 120.200 0.042 0.000 2.358 27 E HA -0.447 4.137 4.350 0.072 -0.191 0.246 27 E C -1.318 175.330 176.600 0.080 0.000 1.127 27 E CA 0.315 56.751 56.400 0.060 0.000 0.726 27 E CB -2.605 27.119 29.700 0.041 0.000 1.272 27 E HN 0.003 8.382 8.360 0.032 0.000 0.390 28 T N 0.288 114.912 114.554 0.117 0.000 2.909 28 T HA 0.159 4.559 4.350 0.084 0.000 0.289 28 T C -2.210 172.578 174.700 0.146 0.000 1.005 28 T CA -2.120 60.055 62.100 0.126 0.000 1.084 28 T CB 1.363 70.320 68.868 0.147 0.000 0.975 28 T HN -0.512 7.836 8.240 0.128 -0.031 0.509 29 P HA -0.064 4.372 4.420 0.026 0.000 0.269 29 P C -1.171 176.097 177.300 -0.053 0.000 1.252 29 P CA -0.548 62.564 63.100 0.020 0.000 0.780 29 P CB -0.084 31.616 31.700 -0.000 0.000 0.829 30 K N 6.188 126.490 120.400 -0.163 0.000 2.527 30 K HA -0.115 3.751 4.320 -0.756 0.000 0.278 30 K C -1.074 175.309 176.600 -0.363 0.000 0.981 30 K CA -1.120 54.845 56.287 -0.537 0.000 1.009 30 K CB 0.199 32.238 32.500 -0.770 0.000 0.895 30 K HN 0.058 8.261 8.250 -0.079 0.000 0.493 31 P HA 0.000 4.328 4.420 -0.153 0.000 0.000 31 P CA 0.000 62.965 63.100 -0.225 0.000 0.000 31 P CB 0.000 31.591 31.700 -0.182 0.000 0.000