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 2b1f_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKVKQLEDAV EELLSANYHL ENAVARLKKL VG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 0.001 0.000 1.140 0 M CA 0.000 55.300 55.300 0.001 0.000 0.988 0 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1 K N 2.472 122.872 120.400 0.000 0.000 2.185 1 K HA 0.356 4.676 4.320 -0.000 0.000 0.271 1 K C 1.189 177.789 176.600 0.000 0.000 1.013 1 K CA -0.226 56.061 56.287 0.000 0.000 0.943 1 K CB 1.665 34.166 32.500 -0.000 0.000 0.998 1 K HN 0.587 nan 8.250 nan 0.000 0.468 2 V N -0.151 119.763 119.914 0.000 0.000 2.407 2 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 2 V C 2.083 178.177 176.094 -0.000 0.000 1.055 2 V CA 1.560 63.861 62.300 0.000 0.000 1.049 2 V CB -0.519 31.304 31.823 0.000 0.000 0.662 2 V HN 0.712 nan 8.190 nan 0.000 0.455 3 K N 0.907 121.307 120.400 -0.000 0.000 2.103 3 K HA -0.200 4.119 4.320 -0.000 0.000 0.207 3 K C 2.238 178.838 176.600 -0.000 0.000 1.048 3 K CA 2.071 58.357 56.287 -0.001 0.000 0.930 3 K CB -0.591 31.908 32.500 -0.001 0.000 0.716 3 K HN 0.717 nan 8.250 nan 0.000 0.444 4 Q N -0.618 119.182 119.800 0.000 0.000 2.119 4 Q HA -0.102 4.237 4.340 -0.000 0.000 0.201 4 Q C 1.909 177.910 176.000 0.001 0.000 0.972 4 Q CA 1.233 57.037 55.803 0.001 0.000 0.847 4 Q CB -0.150 28.589 28.738 0.001 0.000 0.903 4 Q HN 0.217 nan 8.270 nan 0.000 0.433 5 L N 1.224 122.448 121.223 0.001 0.000 2.072 5 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 5 L C 1.746 178.617 176.870 0.002 0.000 1.079 5 L CA 1.778 56.620 54.840 0.002 0.000 0.752 5 L CB -0.275 41.785 42.059 0.002 0.000 0.906 5 L HN 0.118 nan 8.230 nan 0.000 0.436 6 E N -0.583 119.618 120.200 0.001 0.000 2.118 6 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 6 E C 1.688 178.288 176.600 0.000 0.000 0.992 6 E CA 1.345 57.745 56.400 0.000 0.000 0.804 6 E CB -0.134 29.565 29.700 -0.001 0.000 0.741 6 E HN 0.512 nan 8.360 nan 0.000 0.458 7 D N 0.144 120.544 120.400 0.000 0.000 2.178 7 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 7 D C 1.822 178.124 176.300 0.003 0.000 0.974 7 D CA 1.093 55.093 54.000 -0.000 0.000 0.841 7 D CB -0.132 40.667 40.800 -0.000 0.000 0.953 7 D HN 0.171 nan 8.370 nan 0.000 0.478 8 A N 0.317 123.139 122.820 0.004 0.000 1.898 8 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 8 A C 2.469 180.058 177.584 0.008 0.000 1.181 8 A CA 0.955 52.996 52.037 0.006 0.000 0.620 8 A CB -0.619 18.385 19.000 0.006 0.000 0.819 8 A HN 0.135 nan 8.150 nan 0.000 0.442 9 V N 0.047 119.965 119.914 0.007 0.000 2.343 9 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 9 V C 2.483 178.582 176.094 0.008 0.000 1.051 9 V CA 2.283 64.587 62.300 0.008 0.000 1.036 9 V CB -0.679 31.147 31.823 0.006 0.000 0.654 9 V HN 0.753 nan 8.190 nan 0.000 0.451 10 E N -0.246 119.957 120.200 0.004 0.000 2.106 10 E HA -0.215 4.134 4.350 -0.000 0.000 0.192 10 E C 2.252 178.855 176.600 0.005 0.000 0.984 10 E CA 1.023 57.423 56.400 -0.000 0.000 0.806 10 E CB 0.032 29.728 29.700 -0.007 0.000 0.750 10 E HN 0.596 nan 8.360 nan 0.000 0.458 11 E N 0.465 120.671 120.200 0.011 0.000 2.077 11 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 11 E C 2.306 178.926 176.600 0.033 0.000 0.989 11 E CA 0.822 57.234 56.400 0.021 0.000 0.800 11 E CB -0.144 29.567 29.700 0.018 0.000 0.746 11 E HN 0.399 nan 8.360 nan 0.000 0.452 12 L N 0.552 121.792 121.223 0.028 0.000 2.093 12 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 12 L C 2.604 179.500 176.870 0.042 0.000 1.085 12 L CA 0.703 55.563 54.840 0.035 0.000 0.755 12 L CB -0.424 41.650 42.059 0.025 0.000 0.904 12 L HN 0.114 nan 8.230 nan 0.000 0.435 13 L N -1.083 120.159 121.223 0.032 0.000 2.083 13 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 13 L C 2.710 179.611 176.870 0.052 0.000 1.083 13 L CA 0.971 55.833 54.840 0.036 0.000 0.752 13 L CB -0.512 41.556 42.059 0.016 0.000 0.899 13 L HN 0.176 nan 8.230 nan 0.000 0.433 14 S N -0.075 115.648 115.700 0.039 0.000 2.356 14 S HA -0.174 4.295 4.470 -0.000 0.000 0.223 14 S C 2.244 176.957 174.600 0.188 0.000 1.032 14 S CA 1.204 59.439 58.200 0.058 0.000 1.005 14 S CB -0.310 62.924 63.200 0.057 0.000 0.867 14 S HN 0.499 nan 8.310 nan 0.000 0.449 15 A N 2.125 125.039 122.820 0.156 0.000 1.883 15 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 15 A C 1.960 179.637 177.584 0.154 0.000 1.186 15 A CA 2.111 54.247 52.037 0.164 0.000 0.624 15 A CB -0.935 18.122 19.000 0.094 0.000 0.822 15 A HN 0.494 nan 8.150 nan 0.000 0.444 16 N N -1.827 116.938 118.700 0.109 0.000 2.188 16 N HA -0.157 4.582 4.740 -0.000 0.000 0.184 16 N C 1.498 177.055 175.510 0.079 0.000 1.018 16 N CA 1.535 54.632 53.050 0.079 0.000 0.858 16 N CB -0.464 38.057 38.487 0.056 0.000 0.989 16 N HN 0.603 nan 8.380 nan 0.000 0.426 17 Y N 0.624 120.887 120.300 -0.062 0.000 2.097 17 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 17 Y C 2.332 178.134 175.900 -0.164 0.000 1.152 17 Y CA 2.018 60.026 58.100 -0.152 0.000 1.136 17 Y CB -0.420 37.881 38.460 -0.266 0.000 0.975 17 Y HN 0.297 nan 8.280 nan 0.000 0.498 18 H N -0.769 118.411 119.070 0.184 0.000 2.357 18 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 18 H C 2.231 177.549 175.328 -0.016 0.000 1.082 18 H CA 1.586 57.675 56.048 0.068 0.000 1.342 18 H CB -0.512 29.329 29.762 0.132 0.000 1.389 18 H HN 0.415 nan 8.280 nan 0.000 0.511 19 L N 1.743 123.036 121.223 0.117 0.000 2.017 19 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 19 L C 2.068 178.935 176.870 -0.005 0.000 1.073 19 L CA 1.631 56.501 54.840 0.050 0.000 0.745 19 L CB -0.476 41.612 42.059 0.048 0.000 0.894 19 L HN 0.148 nan 8.230 nan 0.000 0.432 20 E N -0.550 119.625 120.200 -0.042 0.000 2.118 20 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 20 E C 1.877 178.411 176.600 -0.111 0.000 0.992 20 E CA 1.291 57.644 56.400 -0.079 0.000 0.804 20 E CB -0.283 29.355 29.700 -0.102 0.000 0.741 20 E HN 0.542 nan 8.360 nan 0.000 0.458 21 N N 0.899 119.496 118.700 -0.170 0.000 2.084 21 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 21 N C 1.738 177.208 175.510 -0.068 0.000 1.030 21 N CA 1.418 54.374 53.050 -0.158 0.000 0.849 21 N CB -0.468 37.894 38.487 -0.209 0.000 1.012 21 N HN 0.169 nan 8.380 nan 0.000 0.423 22 A N 0.641 123.443 122.820 -0.030 0.000 1.902 22 A HA -0.072 4.247 4.320 -0.000 0.000 0.217 22 A C 2.518 180.093 177.584 -0.015 0.000 1.181 22 A CA 1.324 53.356 52.037 -0.008 0.000 0.623 22 A CB -0.777 18.230 19.000 0.011 0.000 0.818 22 A HN 0.110 nan 8.150 nan 0.000 0.443 23 V N -0.201 119.701 119.914 -0.020 0.000 2.307 23 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 23 V C 3.073 179.153 176.094 -0.023 0.000 1.045 23 V CA 1.874 64.163 62.300 -0.018 0.000 1.024 23 V CB -1.217 30.595 31.823 -0.018 0.000 0.651 23 V HN 0.614 nan 8.190 nan 0.000 0.449 24 A N -0.188 122.611 122.820 -0.036 0.000 1.908 24 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 24 A C 2.411 179.978 177.584 -0.028 0.000 1.181 24 A CA 2.216 54.232 52.037 -0.036 0.000 0.627 24 A CB -0.596 18.373 19.000 -0.051 0.000 0.818 24 A HN 0.473 nan 8.150 nan 0.000 0.445 25 R N -0.464 120.020 120.500 -0.027 0.000 2.073 25 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 25 R C 2.040 178.332 176.300 -0.013 0.000 1.134 25 R CA 1.630 57.719 56.100 -0.019 0.000 0.952 25 R CB -0.394 29.897 30.300 -0.015 0.000 0.850 25 R HN 0.554 nan 8.270 nan 0.000 0.433 26 L N 0.509 121.725 121.223 -0.012 0.000 2.141 26 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 26 L C 2.443 179.308 176.870 -0.009 0.000 1.094 26 L CA 1.343 56.178 54.840 -0.008 0.000 0.763 26 L CB -0.344 41.711 42.059 -0.006 0.000 0.908 26 L HN 0.172 nan 8.230 nan 0.000 0.437 27 K N -0.079 120.314 120.400 -0.011 0.000 2.097 27 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 27 K C 2.158 178.752 176.600 -0.009 0.000 1.049 27 K CA 0.994 57.275 56.287 -0.010 0.000 0.933 27 K CB 0.037 32.529 32.500 -0.012 0.000 0.717 27 K HN 0.120 nan 8.250 nan 0.000 0.442 28 K N 0.947 121.341 120.400 -0.011 0.000 2.097 28 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 28 K C 2.100 178.696 176.600 -0.007 0.000 1.050 28 K CA 1.036 57.318 56.287 -0.009 0.000 0.938 28 K CB -0.330 32.163 32.500 -0.011 0.000 0.718 28 K HN 0.181 nan 8.250 nan 0.000 0.442 29 L N 0.498 121.718 121.223 -0.007 0.000 2.046 29 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 29 L C 2.379 179.247 176.870 -0.004 0.000 1.077 29 L CA 0.715 55.553 54.840 -0.005 0.000 0.747 29 L CB -0.703 41.354 42.059 -0.004 0.000 0.896 29 L HN -0.148 nan 8.230 nan 0.000 0.432 30 V N 0.261 120.172 119.914 -0.005 0.000 2.490 30 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 30 V C 1.731 177.822 176.094 -0.004 0.000 1.061 30 V CA 1.333 63.631 62.300 -0.004 0.000 1.064 30 V CB -1.213 30.608 31.823 -0.004 0.000 0.670 30 V HN 0.494 nan 8.190 nan 0.000 0.461 31 G N 0.000 108.797 108.800 -0.005 0.000 0.000 31 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 31 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 31 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 31 G HN 0.000 nan 8.290 nan 0.000 0.000