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 3i5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcYcRTGRc ATHESLSGVc EISGRLYRLc cR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.077 0.000 1.274 1 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 2 T N 1.423 115.929 114.554 -0.079 0.000 2.832 2 T HA 0.549 4.905 4.350 0.010 0.000 0.313 2 T C -0.464 174.099 174.700 -0.229 0.000 1.035 2 T CA -0.050 61.961 62.100 -0.148 0.000 0.950 2 T CB -0.416 68.412 68.868 -0.065 0.000 0.984 2 T HN 0.796 nan 8.240 nan 0.000 0.486 3 c N 3.054 121.412 118.600 -0.404 0.000 2.889 3 c HA 0.756 5.332 4.570 0.010 0.000 0.307 3 c C -1.124 172.550 174.090 -0.693 0.000 1.251 3 c CA -1.251 54.864 56.329 -0.356 0.000 1.593 3 c CB 0.945 43.358 42.510 -0.162 0.000 2.104 3 c HN 0.849 nan 8.230 nan 0.000 0.476 4 Y N -0.630 119.674 120.300 0.007 0.000 2.442 4 Y HA 0.430 4.985 4.550 0.008 0.000 0.344 4 Y C -0.091 175.816 175.900 0.011 0.000 0.976 4 Y CA -0.701 57.401 58.100 0.004 0.000 1.040 4 Y CB 1.147 39.615 38.460 0.014 0.000 1.228 4 Y HN 0.601 nan 8.280 nan 0.000 0.451 5 c N 4.345 123.022 118.600 0.128 0.000 2.256 5 c HA 0.435 5.012 4.570 0.010 0.000 0.333 5 c C 0.243 174.454 174.090 0.202 0.000 1.183 5 c CA -0.863 55.517 56.329 0.085 0.000 1.692 5 c CB -1.489 40.934 42.510 -0.144 0.000 2.274 5 c HN 0.670 nan 8.230 nan 0.000 0.509 6 R N 2.018 122.676 120.500 0.263 0.000 2.346 6 R HA 0.327 4.674 4.340 0.010 0.000 0.311 6 R C 1.375 177.822 176.300 0.245 0.000 0.983 6 R CA -0.134 56.107 56.100 0.234 0.000 0.880 6 R CB 1.390 31.770 30.300 0.133 0.000 1.100 6 R HN 0.835 nan 8.270 nan 0.000 0.453 7 T N -0.872 113.790 114.554 0.179 0.000 2.821 7 T HA -0.045 4.311 4.350 0.010 0.000 0.267 7 T C 1.181 175.865 174.700 -0.027 0.000 1.046 7 T CA 0.877 62.966 62.100 -0.018 0.000 1.139 7 T CB 0.079 68.931 68.868 -0.026 0.000 0.871 7 T HN 0.615 nan 8.240 nan 0.000 0.454 8 G N 0.466 109.273 108.800 0.011 0.000 2.857 8 G HA2 0.618 4.584 3.960 0.010 0.000 0.217 8 G HA3 0.618 4.584 3.960 0.010 0.000 0.217 8 G C -0.570 174.338 174.900 0.012 0.000 1.357 8 G CA -1.332 43.768 45.100 -0.001 0.000 1.033 8 G HN 0.352 nan 8.290 nan 0.000 0.571 9 R N -1.485 119.018 120.500 0.005 0.000 2.679 9 R HA 0.263 4.610 4.340 0.010 0.000 0.269 9 R C -0.208 176.103 176.300 0.017 0.000 1.076 9 R CA -0.423 55.682 56.100 0.010 0.000 1.160 9 R CB 0.516 30.816 30.300 0.000 0.000 1.054 9 R HN 0.403 nan 8.270 nan 0.000 0.507 10 c N 1.965 120.581 118.600 0.026 0.000 2.679 10 c HA 0.220 4.796 4.570 0.010 0.000 0.417 10 c C 1.288 175.385 174.090 0.012 0.000 1.302 10 c CA -0.506 55.844 56.329 0.034 0.000 1.973 10 c CB -0.206 42.332 42.510 0.046 0.000 2.715 10 c HN 0.785 nan 8.230 nan 0.000 0.628 11 A N 2.744 125.570 122.820 0.009 0.000 2.280 11 A HA 0.497 4.824 4.320 0.010 0.000 0.268 11 A C 0.567 178.128 177.584 -0.039 0.000 1.111 11 A CA -0.197 51.826 52.037 -0.024 0.000 0.814 11 A CB -0.170 18.810 19.000 -0.034 0.000 1.093 11 A HN 0.901 nan 8.150 nan 0.000 0.498 12 T N 1.118 115.607 114.554 -0.108 0.000 2.866 12 T HA 0.236 4.592 4.350 0.010 0.000 0.293 12 T C 0.328 174.916 174.700 -0.187 0.000 1.005 12 T CA 1.689 63.641 62.100 -0.246 0.000 1.162 12 T CB -0.549 68.061 68.868 -0.430 0.000 0.968 12 T HN 0.849 nan 8.240 nan 0.000 0.530 13 H N -0.947 118.133 119.070 0.018 0.000 3.257 13 H HA -0.133 4.427 4.556 0.007 0.000 0.222 13 H C 0.347 175.695 175.328 0.034 0.000 1.143 13 H CA 0.814 56.876 56.048 0.023 0.000 1.152 13 H CB -1.061 28.714 29.762 0.022 0.000 1.188 13 H HN 0.672 nan 8.280 nan 0.000 0.315 14 E N 1.011 121.286 120.200 0.124 0.000 2.232 14 E HA 0.595 4.951 4.350 0.010 0.000 0.264 14 E C -0.151 176.495 176.600 0.076 0.000 0.973 14 E CA -0.299 56.163 56.400 0.103 0.000 0.849 14 E CB 1.948 31.709 29.700 0.101 0.000 1.198 14 E HN 0.263 nan 8.360 nan 0.000 0.407 15 S N 0.549 116.289 115.700 0.066 0.000 2.570 15 S HA 0.451 4.928 4.470 0.010 0.000 0.286 15 S C -0.871 173.757 174.600 0.047 0.000 1.099 15 S CA -0.966 57.264 58.200 0.050 0.000 0.913 15 S CB 1.150 64.375 63.200 0.042 0.000 1.085 15 S HN 0.367 nan 8.310 nan 0.000 0.480 16 L N 2.495 123.742 121.223 0.039 0.000 2.385 16 L HA 0.465 4.812 4.340 0.010 0.000 0.281 16 L C 0.651 177.540 176.870 0.031 0.000 1.106 16 L CA 0.744 55.607 54.840 0.038 0.000 0.856 16 L CB 0.360 42.439 42.059 0.033 0.000 1.186 16 L HN 0.857 nan 8.230 nan 0.000 0.453 17 S N 2.691 118.410 115.700 0.031 0.000 2.511 17 S HA 0.621 5.097 4.470 0.010 0.000 0.214 17 S C 0.550 175.162 174.600 0.019 0.000 0.997 17 S CA 0.204 58.416 58.200 0.021 0.000 0.908 17 S CB 0.398 63.608 63.200 0.016 0.000 0.803 17 S HN 0.986 nan 8.310 nan 0.000 0.504 18 G N 0.862 109.677 108.800 0.025 0.000 2.360 18 G HA2 0.399 4.366 3.960 0.010 0.000 0.276 18 G HA3 0.399 4.366 3.960 0.010 0.000 0.276 18 G C -1.614 173.308 174.900 0.037 0.000 1.256 18 G CA -0.061 45.055 45.100 0.025 0.000 0.890 18 G HN 0.645 nan 8.290 nan 0.000 0.486 19 V N -3.082 116.856 119.914 0.040 0.000 3.040 19 V HA 0.848 4.974 4.120 0.010 0.000 0.312 19 V C -0.197 175.935 176.094 0.063 0.000 1.115 19 V CA -1.080 61.258 62.300 0.063 0.000 0.998 19 V CB 1.238 33.098 31.823 0.060 0.000 1.042 19 V HN 1.289 nan 8.190 nan 0.000 0.433 20 c N 1.489 120.151 118.600 0.103 0.000 2.493 20 c HA 0.724 5.300 4.570 0.010 0.000 0.326 20 c C -0.153 174.016 174.090 0.132 0.000 1.200 20 c CA -0.422 55.948 56.329 0.070 0.000 1.739 20 c CB 0.846 43.352 42.510 -0.006 0.000 2.300 20 c HN 0.993 nan 8.230 nan 0.000 0.500 21 E N 1.768 122.013 120.200 0.075 0.000 2.129 21 E HA 0.616 4.972 4.350 0.010 0.000 0.268 21 E C -1.183 175.451 176.600 0.055 0.000 0.900 21 E CA -0.030 56.429 56.400 0.099 0.000 0.755 21 E CB 1.215 30.950 29.700 0.058 0.000 1.117 21 E HN 0.528 nan 8.360 nan 0.000 0.410 22 I N 1.844 122.482 120.570 0.113 0.000 2.468 22 I HA 0.116 4.292 4.170 0.010 0.000 0.285 22 I C -0.080 176.107 176.117 0.116 0.000 1.039 22 I CA -0.662 60.655 61.300 0.028 0.000 1.074 22 I CB 1.897 39.769 38.000 -0.213 0.000 1.228 22 I HN 0.464 nan 8.210 nan 0.000 0.436 23 S N 4.459 120.196 115.700 0.061 0.000 3.614 23 S HA -0.208 4.268 4.470 0.010 0.000 0.360 23 S C 1.184 175.829 174.600 0.075 0.000 1.023 23 S CA 1.004 59.242 58.200 0.063 0.000 1.114 23 S CB -1.039 62.200 63.200 0.064 0.000 0.907 23 S HN 1.397 nan 8.310 nan 0.000 0.470 24 G N 0.090 108.932 108.800 0.071 0.000 2.148 24 G HA2 -0.329 3.637 3.960 0.010 0.000 0.254 24 G HA3 -0.329 3.637 3.960 0.010 0.000 0.254 24 G C -0.168 174.769 174.900 0.061 0.000 0.981 24 G CA 0.660 45.793 45.100 0.056 0.000 0.670 24 G HN 0.911 nan 8.290 nan 0.000 0.528 25 R N -0.810 119.756 120.500 0.110 0.000 2.750 25 R HA 0.752 5.098 4.340 0.010 0.000 0.281 25 R C -0.991 175.389 176.300 0.132 0.000 0.972 25 R CA -1.045 55.096 56.100 0.070 0.000 0.912 25 R CB 1.132 31.448 30.300 0.027 0.000 1.187 25 R HN 0.213 nan 8.270 nan 0.000 0.464 26 L N 3.325 124.549 121.223 0.001 0.000 2.325 26 L HA 0.479 4.826 4.340 0.010 0.000 0.279 26 L C -1.572 175.251 176.870 -0.079 0.000 1.054 26 L CA -0.122 54.754 54.840 0.060 0.000 0.804 26 L CB 1.044 43.114 42.059 0.018 0.000 1.200 26 L HN 0.568 nan 8.230 nan 0.000 0.436 27 Y N 2.822 123.130 120.300 0.014 0.000 2.545 27 Y HA 0.559 5.112 4.550 0.005 0.000 0.348 27 Y C -0.018 175.894 175.900 0.020 0.000 1.002 27 Y CA -0.951 57.160 58.100 0.019 0.000 1.039 27 Y CB 1.451 39.925 38.460 0.024 0.000 1.271 27 Y HN 0.420 nan 8.280 nan 0.000 0.467 28 R N 1.526 122.127 120.500 0.168 0.000 2.491 28 R HA 0.284 4.630 4.340 0.010 0.000 0.283 28 R C -1.056 175.322 176.300 0.129 0.000 1.072 28 R CA -0.596 55.573 56.100 0.115 0.000 1.048 28 R CB 0.480 30.829 30.300 0.082 0.000 0.983 28 R HN 0.456 nan 8.270 nan 0.000 0.450 29 L N 4.604 125.881 121.223 0.090 0.000 2.259 29 L HA 0.244 4.590 4.340 0.010 0.000 0.288 29 L C -1.064 175.847 176.870 0.067 0.000 1.051 29 L CA -0.120 54.761 54.840 0.069 0.000 0.824 29 L CB 0.596 42.678 42.059 0.037 0.000 1.206 29 L HN 0.648 nan 8.230 nan 0.000 0.429 30 c N 4.234 122.891 118.600 0.095 0.000 2.281 30 c HA 0.665 5.241 4.570 0.010 0.000 0.325 30 c C 0.036 174.192 174.090 0.110 0.000 1.282 30 c CA -0.859 55.534 56.329 0.107 0.000 1.640 30 c CB -0.350 42.241 42.510 0.135 0.000 2.288 30 c HN 0.893 nan 8.230 nan 0.000 0.507 31 c N 3.245 121.891 118.600 0.076 0.000 2.707 31 c HA 0.911 5.487 4.570 0.010 0.000 0.313 31 c C 0.182 174.313 174.090 0.068 0.000 1.209 31 c CA -0.776 55.582 56.329 0.049 0.000 1.635 31 c CB 1.633 44.150 42.510 0.012 0.000 2.206 31 c HN 1.055 nan 8.230 nan 0.000 0.485 32 R N 0.000 120.537 120.500 0.061 0.000 0.000 32 R HA 0.000 4.346 4.340 0.010 0.000 0.000 32 R CA 0.000 56.141 56.100 0.067 0.000 0.000 32 R CB 0.000 30.364 30.300 0.107 0.000 0.000 32 R HN 0.000 nan 8.270 nan 0.000 0.000