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 2nrn_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVKQLADKVE ELLSKNYHLA NEVARLAKLV G 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 2 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 176.601 176.600 0.001 0.000 0.988 2 K CA 0.000 56.288 56.287 0.001 0.000 0.838 2 K CB 0.000 32.501 32.500 0.001 0.000 1.064 3 V N 2.443 122.357 119.914 0.001 0.000 2.343 3 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 3 V C 2.291 178.385 176.094 0.000 0.000 1.051 3 V CA 2.441 64.741 62.300 0.000 0.000 1.036 3 V CB -0.395 31.428 31.823 -0.000 0.000 0.654 3 V HN 0.283 8.473 8.190 -0.000 0.000 0.451 4 K N 0.191 120.591 120.400 0.000 0.000 2.032 4 K HA -0.278 4.042 4.320 -0.001 0.000 0.209 4 K C 2.294 178.894 176.600 0.001 0.000 1.048 4 K CA 2.123 58.410 56.287 0.000 0.000 0.927 4 K CB -0.325 32.175 32.500 0.000 0.000 0.712 4 K HN 0.533 8.783 8.250 -0.000 0.000 0.441 5 Q N 0.089 119.889 119.800 0.002 0.000 2.050 5 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 5 Q C 2.069 178.071 176.000 0.003 0.000 0.980 5 Q CA 1.782 57.587 55.803 0.002 0.000 0.840 5 Q CB -0.078 28.662 28.738 0.003 0.000 0.898 5 Q HN 0.401 8.671 8.270 -0.000 0.000 0.424 6 L N 0.040 121.265 121.223 0.002 0.000 2.093 6 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 6 L C 2.555 179.426 176.870 0.003 0.000 1.085 6 L CA 0.834 55.676 54.840 0.003 0.000 0.755 6 L CB -0.521 41.539 42.059 0.002 0.000 0.904 6 L HN 0.290 8.520 8.230 -0.000 0.000 0.435 7 A N -0.082 122.739 122.820 0.001 0.000 1.902 7 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 7 A C 1.925 179.509 177.584 0.001 0.000 1.181 7 A CA 1.965 54.002 52.037 0.000 0.000 0.623 7 A CB -0.484 18.515 19.000 -0.001 0.000 0.818 7 A HN 0.353 8.503 8.150 -0.000 0.000 0.443 8 D N -0.445 119.957 120.400 0.002 0.000 2.117 8 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 8 D C 1.916 178.220 176.300 0.007 0.000 0.987 8 D CA 1.676 55.679 54.000 0.004 0.000 0.829 8 D CB -0.180 40.623 40.800 0.004 0.000 0.961 8 D HN 0.432 8.802 8.370 -0.000 0.000 0.460 9 K N 0.979 121.383 120.400 0.007 0.000 2.057 9 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 9 K C 1.923 178.529 176.600 0.010 0.000 1.050 9 K CA 0.678 56.971 56.287 0.009 0.000 0.935 9 K CB -0.462 32.043 32.500 0.008 0.000 0.715 9 K HN -0.067 8.183 8.250 -0.000 0.000 0.439 10 V N 1.738 121.657 119.914 0.007 0.000 2.287 10 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 10 V C 2.230 178.328 176.094 0.007 0.000 1.053 10 V CA 2.061 64.365 62.300 0.007 0.000 1.027 10 V CB -0.483 31.342 31.823 0.003 0.000 0.646 10 V HN 0.392 8.582 8.190 -0.000 0.000 0.447 11 E N 0.505 120.708 120.200 0.004 0.000 2.085 11 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 11 E C 2.214 178.822 176.600 0.014 0.000 0.994 11 E CA 1.767 58.168 56.400 0.003 0.000 0.801 11 E CB -0.340 29.360 29.700 -0.001 0.000 0.743 11 E HN 0.915 9.275 8.360 -0.000 0.000 0.453 12 E N 0.954 121.166 120.200 0.020 0.000 2.110 12 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 12 E C 2.346 178.972 176.600 0.042 0.000 0.988 12 E CA 0.812 57.232 56.400 0.033 0.000 0.804 12 E CB -0.513 29.205 29.700 0.030 0.000 0.745 12 E HN 0.210 8.570 8.360 -0.000 0.000 0.458 13 L N 0.661 121.902 121.223 0.031 0.000 2.093 13 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 13 L C 2.672 179.565 176.870 0.038 0.000 1.085 13 L CA 0.704 55.565 54.840 0.034 0.000 0.755 13 L CB -0.332 41.741 42.059 0.024 0.000 0.904 13 L HN 0.167 8.397 8.230 -0.000 0.000 0.435 14 L N -1.071 120.169 121.223 0.028 0.000 2.046 14 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 14 L C 2.853 179.746 176.870 0.038 0.000 1.077 14 L CA 1.277 56.130 54.840 0.023 0.000 0.747 14 L CB -0.491 41.566 42.059 -0.003 0.000 0.896 14 L HN 0.248 8.478 8.230 -0.000 0.000 0.432 15 S N -0.043 115.685 115.700 0.046 0.000 2.356 15 S HA -0.259 4.211 4.470 -0.001 0.000 0.223 15 S C 2.109 176.809 174.600 0.166 0.000 1.032 15 S CA 1.672 59.921 58.200 0.083 0.000 1.005 15 S CB -0.088 63.182 63.200 0.118 0.000 0.867 15 S HN 0.297 8.607 8.310 -0.000 0.000 0.449 16 K N 1.108 121.599 120.400 0.153 0.000 2.063 16 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 16 K C 2.306 178.977 176.600 0.117 0.000 1.048 16 K CA 1.535 57.916 56.287 0.157 0.000 0.928 16 K CB -0.401 32.156 32.500 0.095 0.000 0.713 16 K HN 0.466 8.716 8.250 -0.000 0.000 0.442 17 N N -0.008 118.741 118.700 0.082 0.000 2.069 17 N HA -0.236 4.503 4.740 -0.001 0.000 0.191 17 N C 1.936 177.481 175.510 0.058 0.000 1.031 17 N CA 1.498 54.583 53.050 0.060 0.000 0.852 17 N CB -0.225 38.292 38.487 0.050 0.000 1.018 17 N HN 0.279 8.659 8.380 -0.000 0.000 0.423 18 Y N 1.613 121.860 120.300 -0.088 0.000 2.128 18 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 18 Y C 2.492 178.295 175.900 -0.161 0.000 1.154 18 Y CA 1.916 59.919 58.100 -0.163 0.000 1.149 18 Y CB -0.794 37.499 38.460 -0.278 0.000 0.976 18 Y HN 0.246 8.526 8.280 -0.000 0.000 0.505 19 H N -0.182 118.843 119.070 -0.074 0.000 2.389 19 H HA -0.087 4.468 4.556 -0.001 0.000 0.299 19 H C 2.447 177.696 175.328 -0.131 0.000 1.081 19 H CA 1.709 57.657 56.048 -0.166 0.000 1.345 19 H CB -0.412 29.336 29.762 -0.023 0.000 1.393 19 H HN 0.399 8.679 8.280 -0.000 0.000 0.520 20 L N 0.152 121.399 121.223 0.040 0.000 2.056 20 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 20 L C 2.864 179.714 176.870 -0.035 0.000 1.078 20 L CA 0.928 55.773 54.840 0.008 0.000 0.749 20 L CB -0.447 41.624 42.059 0.020 0.000 0.901 20 L HN 0.198 8.428 8.230 -0.000 0.000 0.433 21 A N 0.169 122.951 122.820 -0.063 0.000 1.933 21 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 21 A C 2.018 179.536 177.584 -0.110 0.000 1.175 21 A CA 1.930 53.923 52.037 -0.074 0.000 0.628 21 A CB -0.554 18.407 19.000 -0.065 0.000 0.814 21 A HN 0.433 8.583 8.150 -0.000 0.000 0.444 22 N N -0.335 118.249 118.700 -0.193 0.000 2.166 22 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 22 N C 1.673 177.128 175.510 -0.092 0.000 1.019 22 N CA 1.547 54.486 53.050 -0.184 0.000 0.856 22 N CB -0.352 37.958 38.487 -0.295 0.000 0.993 22 N HN 0.630 9.010 8.380 -0.000 0.000 0.426 23 E N 0.706 120.868 120.200 -0.064 0.000 2.106 23 E HA -0.037 4.312 4.350 -0.001 0.000 0.192 23 E C 1.827 178.408 176.600 -0.030 0.000 0.984 23 E CA 0.444 56.823 56.400 -0.035 0.000 0.806 23 E CB -0.143 29.545 29.700 -0.020 0.000 0.750 23 E HN 0.022 8.382 8.360 -0.000 0.000 0.458 24 V N 0.802 120.697 119.914 -0.032 0.000 2.287 24 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 24 V C 2.348 178.427 176.094 -0.025 0.000 1.053 24 V CA 1.932 64.218 62.300 -0.024 0.000 1.027 24 V CB -1.016 30.794 31.823 -0.022 0.000 0.646 24 V HN 0.454 8.644 8.190 -0.000 0.000 0.447 25 A N -0.074 122.726 122.820 -0.034 0.000 1.883 25 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 25 A C 2.367 179.936 177.584 -0.024 0.000 1.186 25 A CA 2.031 54.050 52.037 -0.029 0.000 0.624 25 A CB -0.525 18.451 19.000 -0.039 0.000 0.822 25 A HN 0.523 8.673 8.150 -0.000 0.000 0.444 26 R N -0.686 119.798 120.500 -0.027 0.000 2.081 26 R HA -0.035 4.305 4.340 -0.001 0.000 0.235 26 R C 2.086 178.376 176.300 -0.015 0.000 1.131 26 R CA 1.486 57.574 56.100 -0.020 0.000 0.960 26 R CB -0.504 29.783 30.300 -0.021 0.000 0.856 26 R HN 0.504 8.774 8.270 -0.000 0.000 0.436 27 L N 0.036 121.250 121.223 -0.015 0.000 2.093 27 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 27 L C 2.647 179.511 176.870 -0.010 0.000 1.085 27 L CA 0.966 55.799 54.840 -0.012 0.000 0.755 27 L CB -0.509 41.543 42.059 -0.011 0.000 0.904 27 L HN 0.248 8.478 8.230 -0.000 0.000 0.435 28 A N 0.141 122.954 122.820 -0.011 0.000 1.978 28 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 28 A C 2.274 179.854 177.584 -0.008 0.000 1.170 28 A CA 1.630 53.662 52.037 -0.009 0.000 0.636 28 A CB -0.337 18.657 19.000 -0.010 0.000 0.810 28 A HN 0.325 8.475 8.150 -0.000 0.000 0.448 29 K N -0.533 119.861 120.400 -0.009 0.000 2.283 29 K HA 0.068 4.388 4.320 -0.001 0.000 0.202 29 K C 1.364 177.961 176.600 -0.006 0.000 1.048 29 K CA 0.862 57.145 56.287 -0.007 0.000 0.948 29 K CB -0.218 32.277 32.500 -0.007 0.000 0.742 29 K HN 0.477 8.727 8.250 -0.000 0.000 0.458 30 L N 0.389 121.608 121.223 -0.006 0.000 2.558 30 L HA -0.035 4.304 4.340 -0.001 0.000 0.225 30 L C 1.772 178.639 176.870 -0.005 0.000 1.128 30 L CA 0.058 54.895 54.840 -0.006 0.000 0.868 30 L CB 0.083 42.139 42.059 -0.006 0.000 1.006 30 L HN -0.054 8.176 8.230 -0.000 0.000 0.454 31 V N 0.011 119.922 119.914 -0.005 0.000 2.667 31 V HA -0.046 4.073 4.120 -0.001 0.000 0.252 31 V C 1.679 177.771 176.094 -0.003 0.000 1.065 31 V CA 1.176 63.474 62.300 -0.004 0.000 1.083 31 V CB -0.884 30.936 31.823 -0.004 0.000 0.692 31 V HN 0.469 8.659 8.190 -0.000 0.000 0.468 32 G N 0.000 108.798 108.800 -0.003 0.000 5.446 32 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 32 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 32 G HN 0.000 8.290 8.290 -0.000 0.000 0.925