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 1ij3_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKSYHLE NEVARLKKLV 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 1.456 121.056 119.600 0.000 0.000 2.175 2 M HA -0.062 4.436 4.480 0.031 0.000 0.264 2 M C 1.820 178.120 176.300 -0.000 0.000 1.063 2 M CA 2.033 57.333 55.300 0.000 0.000 1.119 2 M CB 0.021 32.621 32.600 -0.000 0.000 1.377 2 M HN 0.065 nan 8.290 nan 0.000 0.415 3 K N 0.444 120.844 120.400 -0.000 0.000 2.063 3 K HA -0.240 4.098 4.320 0.031 0.000 0.208 3 K C 1.940 178.540 176.600 -0.001 0.000 1.048 3 K CA 2.022 58.309 56.287 -0.001 0.000 0.928 3 K CB -0.423 32.076 32.500 -0.001 0.000 0.713 3 K HN 0.534 nan 8.250 nan 0.000 0.442 4 Q N 0.070 119.870 119.800 -0.000 0.000 2.061 4 Q HA -0.180 4.178 4.340 0.031 0.000 0.204 4 Q C 2.104 178.104 176.000 0.001 0.000 0.984 4 Q CA 1.875 57.678 55.803 0.000 0.000 0.846 4 Q CB -0.174 28.564 28.738 0.000 0.000 0.902 4 Q HN 0.462 nan 8.270 nan 0.000 0.421 5 L N 0.351 121.575 121.223 0.001 0.000 2.056 5 L HA -0.195 4.164 4.340 0.031 0.000 0.207 5 L C 2.228 179.099 176.870 0.002 0.000 1.078 5 L CA 1.436 56.277 54.840 0.002 0.000 0.749 5 L CB -0.246 41.814 42.059 0.002 0.000 0.901 5 L HN 0.370 nan 8.230 nan 0.000 0.433 6 E N -0.211 119.989 120.200 0.001 0.000 2.085 6 E HA -0.250 4.119 4.350 0.031 0.000 0.194 6 E C 1.682 178.282 176.600 0.000 0.000 0.994 6 E CA 1.461 57.861 56.400 0.000 0.000 0.801 6 E CB -0.074 29.626 29.700 -0.001 0.000 0.743 6 E HN 0.534 nan 8.360 nan 0.000 0.453 7 D N 0.722 121.122 120.400 0.000 0.000 2.144 7 D HA -0.125 4.533 4.640 0.031 0.000 0.199 7 D C 1.718 178.019 176.300 0.002 0.000 0.984 7 D CA 1.017 55.017 54.000 -0.000 0.000 0.834 7 D CB -0.062 40.737 40.800 -0.001 0.000 0.955 7 D HN 0.149 nan 8.370 nan 0.000 0.465 8 K N 0.458 120.860 120.400 0.003 0.000 2.097 8 K HA -0.035 4.303 4.320 0.031 0.000 0.205 8 K C 2.213 178.817 176.600 0.007 0.000 1.050 8 K CA 0.410 56.700 56.287 0.004 0.000 0.938 8 K CB 0.111 32.613 32.500 0.004 0.000 0.718 8 K HN -0.017 nan 8.250 nan 0.000 0.442 9 V N 1.551 121.469 119.914 0.006 0.000 2.427 9 V HA -0.213 3.925 4.120 0.031 0.000 0.248 9 V C 2.257 178.356 176.094 0.009 0.000 1.051 9 V CA 1.725 64.030 62.300 0.008 0.000 1.048 9 V CB -0.321 31.505 31.823 0.006 0.000 0.666 9 V HN 0.375 nan 8.190 nan 0.000 0.456 10 E N 0.027 120.231 120.200 0.005 0.000 2.106 10 E HA -0.254 4.114 4.350 0.031 0.000 0.192 10 E C 2.101 178.706 176.600 0.009 0.000 0.984 10 E CA 1.251 57.653 56.400 0.004 0.000 0.806 10 E CB 0.056 29.755 29.700 -0.002 0.000 0.750 10 E HN 0.545 nan 8.360 nan 0.000 0.458 11 E N 0.325 120.531 120.200 0.009 0.000 2.152 11 E HA -0.082 4.286 4.350 0.031 0.000 0.192 11 E C 1.936 178.550 176.600 0.023 0.000 0.983 11 E CA 0.574 56.981 56.400 0.012 0.000 0.818 11 E CB -0.034 29.670 29.700 0.007 0.000 0.758 11 E HN 0.311 nan 8.360 nan 0.000 0.467 12 L N -0.244 120.993 121.223 0.023 0.000 2.093 12 L HA -0.112 4.246 4.340 0.031 0.000 0.208 12 L C 2.121 179.017 176.870 0.045 0.000 1.085 12 L CA 0.644 55.503 54.840 0.030 0.000 0.755 12 L CB -0.250 41.823 42.059 0.023 0.000 0.904 12 L HN 0.175 nan 8.230 nan 0.000 0.435 13 L N -1.151 120.095 121.223 0.039 0.000 2.046 13 L HA -0.192 4.167 4.340 0.031 0.000 0.208 13 L C 2.688 179.608 176.870 0.083 0.000 1.077 13 L CA 1.065 55.935 54.840 0.050 0.000 0.747 13 L CB -0.405 41.669 42.059 0.025 0.000 0.896 13 L HN 0.177 nan 8.230 nan 0.000 0.432 14 S N -0.318 115.424 115.700 0.069 0.000 2.355 14 S HA -0.171 4.317 4.470 0.031 0.000 0.222 14 S C 1.930 176.626 174.600 0.161 0.000 1.031 14 S CA 1.199 59.462 58.200 0.105 0.000 0.993 14 S CB -0.122 63.112 63.200 0.057 0.000 0.859 14 S HN 0.335 nan 8.310 nan 0.000 0.453 15 K N 1.138 121.601 120.400 0.106 0.000 2.097 15 K HA 0.015 4.353 4.320 0.031 0.000 0.206 15 K C 2.371 179.056 176.600 0.141 0.000 1.049 15 K CA 1.333 57.686 56.287 0.110 0.000 0.933 15 K CB -0.203 32.334 32.500 0.062 0.000 0.717 15 K HN 0.167 nan 8.250 nan 0.000 0.442 16 S N 0.292 116.065 115.700 0.122 0.000 2.383 16 S HA -0.149 4.339 4.470 0.031 0.000 0.227 16 S C 1.655 176.329 174.600 0.124 0.000 1.026 16 S CA 0.882 59.144 58.200 0.102 0.000 0.981 16 S CB -0.301 62.949 63.200 0.084 0.000 0.818 16 S HN 0.347 nan 8.310 nan 0.000 0.472 17 Y N 2.147 122.477 120.300 0.050 0.000 2.145 17 Y HA -0.195 4.366 4.550 0.018 0.000 0.286 17 Y C 2.474 178.402 175.900 0.047 0.000 1.145 17 Y CA 1.990 60.114 58.100 0.041 0.000 1.148 17 Y CB -0.701 37.786 38.460 0.045 0.000 0.981 17 Y HN 0.399 nan 8.280 nan 0.000 0.507 18 H N 0.263 119.315 119.070 -0.030 0.000 2.321 18 H HA -0.155 4.409 4.556 0.013 0.000 0.300 18 H C 2.123 177.376 175.328 -0.125 0.000 1.087 18 H CA 2.211 58.193 56.048 -0.110 0.000 1.319 18 H CB -0.278 29.491 29.762 0.011 0.000 1.379 18 H HN 0.440 nan 8.280 nan 0.000 0.501 19 L N 0.932 122.127 121.223 -0.047 0.000 2.083 19 L HA -0.179 4.179 4.340 0.031 0.000 0.209 19 L C 2.800 179.581 176.870 -0.148 0.000 1.083 19 L CA 1.673 56.462 54.840 -0.085 0.000 0.752 19 L CB -0.472 41.596 42.059 0.015 0.000 0.899 19 L HN 0.484 nan 8.230 nan 0.000 0.433 20 E N -0.065 120.048 120.200 -0.146 0.000 2.106 20 E HA -0.222 4.146 4.350 0.031 0.000 0.192 20 E C 1.648 178.121 176.600 -0.212 0.000 0.984 20 E CA 1.306 57.621 56.400 -0.142 0.000 0.806 20 E CB -0.238 29.399 29.700 -0.106 0.000 0.750 20 E HN 0.461 nan 8.360 nan 0.000 0.458 21 N N 0.932 119.425 118.700 -0.344 0.000 2.216 21 N HA -0.113 4.645 4.740 0.031 0.000 0.183 21 N C 1.687 177.036 175.510 -0.269 0.000 1.017 21 N CA 1.116 53.963 53.050 -0.338 0.000 0.861 21 N CB -0.133 38.080 38.487 -0.457 0.000 0.986 21 N HN 0.269 nan 8.380 nan 0.000 0.428 22 E N 0.847 120.857 120.200 -0.318 0.000 2.077 22 E HA -0.073 4.295 4.350 0.031 0.000 0.193 22 E C 2.165 178.682 176.600 -0.139 0.000 0.989 22 E CA 0.563 56.823 56.400 -0.233 0.000 0.800 22 E CB -0.334 29.223 29.700 -0.239 0.000 0.746 22 E HN 0.115 nan 8.360 nan 0.000 0.452 23 V N 1.756 121.595 119.914 -0.124 0.000 2.343 23 V HA -0.251 3.888 4.120 0.031 0.000 0.247 23 V C 2.497 178.546 176.094 -0.075 0.000 1.051 23 V CA 1.751 64.003 62.300 -0.081 0.000 1.036 23 V CB -0.922 30.862 31.823 -0.066 0.000 0.654 23 V HN 0.242 nan 8.190 nan 0.000 0.451 24 A N -0.104 122.662 122.820 -0.091 0.000 1.883 24 A HA -0.273 4.065 4.320 0.031 0.000 0.217 24 A C 2.397 179.942 177.584 -0.065 0.000 1.186 24 A CA 2.142 54.135 52.037 -0.074 0.000 0.624 24 A CB -0.548 18.400 19.000 -0.087 0.000 0.822 24 A HN 0.495 nan 8.150 nan 0.000 0.444 25 R N -1.267 119.186 120.500 -0.078 0.000 2.073 25 R HA -0.101 4.257 4.340 0.031 0.000 0.234 25 R C 2.066 178.338 176.300 -0.047 0.000 1.134 25 R CA 1.453 57.516 56.100 -0.062 0.000 0.952 25 R CB -0.586 29.672 30.300 -0.071 0.000 0.850 25 R HN 0.428 nan 8.270 nan 0.000 0.433 26 L N 1.370 122.562 121.223 -0.050 0.000 2.021 26 L HA -0.262 4.096 4.340 0.031 0.000 0.215 26 L C 2.205 179.057 176.870 -0.030 0.000 1.074 26 L CA 1.884 56.701 54.840 -0.037 0.000 0.760 26 L CB -0.380 41.656 42.059 -0.038 0.000 0.889 26 L HN 0.095 nan 8.230 nan 0.000 0.433 27 K N -0.798 119.582 120.400 -0.033 0.000 2.026 27 K HA -0.228 4.110 4.320 0.031 0.000 0.208 27 K C 2.215 178.801 176.600 -0.023 0.000 1.048 27 K CA 1.525 57.796 56.287 -0.027 0.000 0.929 27 K CB -0.193 32.290 32.500 -0.028 0.000 0.713 27 K HN 0.170 nan 8.250 nan 0.000 0.439 28 K N 1.136 121.521 120.400 -0.026 0.000 2.097 28 K HA -0.073 4.265 4.320 0.031 0.000 0.206 28 K C 1.913 178.502 176.600 -0.018 0.000 1.049 28 K CA 0.926 57.201 56.287 -0.021 0.000 0.933 28 K CB 0.051 32.537 32.500 -0.024 0.000 0.717 28 K HN 0.064 nan 8.250 nan 0.000 0.442 29 L N 0.640 121.851 121.223 -0.020 0.000 2.376 29 L HA -0.088 4.271 4.340 0.031 0.000 0.219 29 L C 2.109 178.971 176.870 -0.014 0.000 1.133 29 L CA 0.487 55.318 54.840 -0.016 0.000 0.816 29 L CB -0.117 41.932 42.059 -0.017 0.000 0.933 29 L HN 0.159 nan 8.230 nan 0.000 0.449 30 V N -3.848 116.057 119.914 -0.015 0.000 3.125 30 V HA 0.327 4.465 4.120 0.031 0.000 0.249 30 V C 1.172 177.260 176.094 -0.011 0.000 1.113 30 V CA 0.401 62.694 62.300 -0.012 0.000 1.106 30 V CB -0.667 31.149 31.823 -0.013 0.000 0.768 30 V HN 0.163 nan 8.190 nan 0.000 0.468 31 G N 0.000 108.793 108.800 -0.012 0.000 5.446 31 G HA2 0.000 3.978 3.960 0.031 0.000 0.244 31 G HA3 0.000 3.978 3.960 0.031 0.000 0.244 31 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925