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 3jua_1_D DATA FIRST_RESID 48 DATA SEQUENCE TDLEALFNAV MNPKTANVPQ TVPMRLRKLP DSFFK 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 48 T HA 0.000 nan 4.350 nan 0.000 0.228 48 T C 0.000 174.715 174.700 0.025 0.000 1.109 48 T CA 0.000 62.108 62.100 0.014 0.000 1.349 48 T CB 0.000 68.875 68.868 0.011 0.000 0.612 49 D N 1.071 121.491 120.400 0.034 0.000 2.455 49 D HA 0.214 4.853 4.640 -0.001 0.000 0.228 49 D C 2.046 178.388 176.300 0.070 0.000 1.070 49 D CA 0.771 54.797 54.000 0.043 0.000 0.881 49 D CB 0.589 41.410 40.800 0.035 0.000 1.087 49 D HN 0.553 nan 8.370 nan 0.000 0.498 50 L N 0.250 121.523 121.223 0.084 0.000 2.131 50 L HA 0.027 4.367 4.340 -0.001 0.000 0.210 50 L C 2.276 179.285 176.870 0.232 0.000 1.092 50 L CA 1.461 56.392 54.840 0.153 0.000 0.759 50 L CB -0.701 41.450 42.059 0.153 0.000 0.903 50 L HN -0.159 nan 8.230 nan 0.000 0.435 51 E N 1.132 121.414 120.200 0.136 0.000 2.114 51 E HA -0.287 4.063 4.350 -0.001 0.000 0.199 51 E C 2.194 178.901 176.600 0.180 0.000 1.008 51 E CA 1.825 58.303 56.400 0.131 0.000 0.810 51 E CB -0.239 29.490 29.700 0.048 0.000 0.739 51 E HN 0.644 nan 8.360 nan 0.000 0.456 52 A N -0.031 122.862 122.820 0.121 0.000 2.121 52 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 52 A C 2.017 179.650 177.584 0.082 0.000 1.154 52 A CA 0.804 52.894 52.037 0.088 0.000 0.679 52 A CB -0.368 18.665 19.000 0.055 0.000 0.795 52 A HN 0.322 nan 8.150 nan 0.000 0.458 53 L N -2.605 118.681 121.223 0.104 0.000 2.270 53 L HA 0.025 4.365 4.340 -0.001 0.000 0.210 53 L C 2.000 178.811 176.870 -0.099 0.000 1.104 53 L CA 0.767 55.597 54.840 -0.016 0.000 0.804 53 L CB -0.212 41.803 42.059 -0.073 0.000 0.937 53 L HN 0.424 nan 8.230 nan 0.000 0.450 54 F N -0.682 119.274 119.950 0.009 0.000 2.473 54 F HA 0.019 4.546 4.527 -0.001 0.000 0.294 54 F C 1.785 177.589 175.800 0.008 0.000 1.103 54 F CA 0.208 58.214 58.000 0.009 0.000 1.442 54 F CB -0.160 38.844 39.000 0.008 0.000 1.097 54 F HN 0.041 nan 8.300 nan 0.000 0.547 55 N N 0.456 119.269 118.700 0.187 0.000 2.627 55 N HA -0.022 4.717 4.740 -0.001 0.000 0.196 55 N C 1.396 176.945 175.510 0.065 0.000 1.268 55 N CA 0.658 53.774 53.050 0.109 0.000 0.904 55 N CB -0.131 38.406 38.487 0.083 0.000 1.016 55 N HN 0.259 nan 8.380 nan 0.000 0.448 56 A N -0.763 122.088 122.820 0.051 0.000 2.140 56 A HA 0.122 4.441 4.320 -0.001 0.000 0.209 56 A C 1.885 179.483 177.584 0.024 0.000 1.181 56 A CA 0.457 52.508 52.037 0.023 0.000 0.824 56 A CB 0.190 19.190 19.000 -0.000 0.000 0.879 56 A HN 0.181 nan 8.150 nan 0.000 0.480 57 V N -3.450 116.488 119.914 0.041 0.000 3.455 57 V HA 0.123 4.243 4.120 -0.001 0.000 0.250 57 V C 1.928 178.061 176.094 0.065 0.000 1.230 57 V CA 1.475 63.800 62.300 0.042 0.000 1.105 57 V CB -0.083 31.760 31.823 0.034 0.000 0.850 57 V HN 0.226 nan 8.190 nan 0.000 0.461 58 M N 2.068 121.724 119.600 0.094 0.000 2.067 58 M HA 0.135 4.615 4.480 -0.001 0.000 0.260 58 M C 1.165 177.495 176.300 0.051 0.000 1.069 58 M CA 1.676 57.026 55.300 0.084 0.000 1.117 58 M CB -0.665 31.994 32.600 0.098 0.000 1.334 58 M HN 0.547 nan 8.290 nan 0.000 0.407 59 N N -0.114 118.613 118.700 0.045 0.000 2.898 59 N HA 0.231 4.971 4.740 -0.001 0.000 0.245 59 N C -2.291 173.234 175.510 0.025 0.000 1.185 59 N CA -1.567 51.501 53.050 0.030 0.000 0.879 59 N CB 0.955 39.457 38.487 0.025 0.000 1.157 59 N HN 0.115 nan 8.380 nan 0.000 0.503 60 P HA -0.110 nan 4.420 nan 0.000 0.217 60 P C 0.898 178.205 177.300 0.011 0.000 1.150 60 P CA 1.043 64.153 63.100 0.016 0.000 0.832 60 P CB 0.656 32.365 31.700 0.014 0.000 0.787 61 K N -0.487 119.920 120.400 0.011 0.000 2.288 61 K HA -0.009 4.311 4.320 -0.001 0.000 0.201 61 K C 1.224 177.828 176.600 0.007 0.000 1.048 61 K CA 1.742 58.034 56.287 0.008 0.000 0.956 61 K CB -0.171 32.334 32.500 0.007 0.000 0.746 61 K HN 0.331 nan 8.250 nan 0.000 0.461 62 T N -3.543 111.017 114.554 0.009 0.000 3.130 62 T HA 0.300 4.650 4.350 -0.001 0.000 0.288 62 T C 0.215 174.921 174.700 0.011 0.000 0.936 62 T CA -0.485 61.620 62.100 0.009 0.000 0.897 62 T CB 0.483 69.356 68.868 0.009 0.000 1.178 62 T HN 0.038 nan 8.240 nan 0.000 0.543 63 A N 2.260 125.088 122.820 0.013 0.000 2.524 63 A HA 0.487 4.807 4.320 -0.001 0.000 0.250 63 A C 0.362 177.953 177.584 0.012 0.000 1.078 63 A CA -0.219 51.828 52.037 0.016 0.000 0.761 63 A CB -0.319 18.693 19.000 0.020 0.000 1.012 63 A HN 0.399 nan 8.150 nan 0.000 0.500 64 N N 2.204 120.912 118.700 0.013 0.000 2.767 64 N HA 0.388 5.128 4.740 -0.001 0.000 0.238 64 N C -0.529 174.988 175.510 0.011 0.000 1.083 64 N CA -0.055 53.001 53.050 0.010 0.000 0.964 64 N CB 0.510 39.002 38.487 0.009 0.000 1.252 64 N HN 0.638 nan 8.380 nan 0.000 0.512 65 V N 1.011 120.931 119.914 0.009 0.000 3.113 65 V HA 0.809 4.928 4.120 -0.001 0.000 0.316 65 V C -2.266 173.831 176.094 0.006 0.000 1.125 65 V CA -2.179 60.127 62.300 0.009 0.000 1.026 65 V CB 0.719 32.547 31.823 0.009 0.000 1.080 65 V HN 0.298 nan 8.190 nan 0.000 0.444 66 P HA 0.264 nan 4.420 nan 0.000 0.265 66 P C -0.857 176.444 177.300 0.001 0.000 1.193 66 P CA 0.166 63.268 63.100 0.003 0.000 0.765 66 P CB 0.145 31.847 31.700 0.004 0.000 0.823 67 Q N 1.010 120.811 119.800 0.001 0.000 2.230 67 Q HA 0.622 4.962 4.340 -0.001 0.000 0.253 67 Q C -0.084 175.916 176.000 -0.001 0.000 0.919 67 Q CA -0.290 55.512 55.803 -0.001 0.000 0.908 67 Q CB 1.963 30.700 28.738 -0.001 0.000 1.245 67 Q HN 0.388 nan 8.270 nan 0.000 0.437 68 T N -0.339 114.213 114.554 -0.002 0.000 2.749 68 T HA 0.278 4.628 4.350 -0.001 0.000 0.310 68 T C -1.572 173.126 174.700 -0.004 0.000 1.496 68 T CA -0.665 61.434 62.100 -0.003 0.000 1.006 68 T CB 1.640 70.508 68.868 -0.000 0.000 1.457 68 T HN 0.469 nan 8.240 nan 0.000 0.497 69 V N 3.381 123.292 119.914 -0.006 0.000 2.508 69 V HA 0.623 4.742 4.120 -0.001 0.000 0.281 69 V C -2.274 173.818 176.094 -0.005 0.000 1.041 69 V CA -1.367 60.928 62.300 -0.009 0.000 1.016 69 V CB 0.341 32.156 31.823 -0.013 0.000 0.984 69 V HN 0.723 nan 8.190 nan 0.000 0.478 70 P HA 0.067 nan 4.420 nan 0.000 0.264 70 P C 0.687 177.993 177.300 0.011 0.000 1.183 70 P CA -0.019 63.079 63.100 -0.003 0.000 0.763 70 P CB 0.521 32.204 31.700 -0.028 0.000 0.807 71 M N 2.348 121.986 119.600 0.063 0.000 2.748 71 M HA -0.094 4.386 4.480 -0.001 0.000 0.241 71 M C 1.288 177.741 176.300 0.255 0.000 1.080 71 M CA 1.326 56.709 55.300 0.139 0.000 1.068 71 M CB -1.014 31.746 32.600 0.267 0.000 1.536 71 M HN 0.455 nan 8.290 nan 0.000 0.540 72 R N -1.123 119.381 120.500 0.006 0.000 2.569 72 R HA 0.262 4.602 4.340 -0.001 0.000 0.422 72 R C 0.360 176.508 176.300 -0.254 0.000 0.980 72 R CA 0.005 55.878 56.100 -0.378 0.000 1.164 72 R CB -0.118 29.599 30.300 -0.971 0.000 1.520 72 R HN 0.264 nan 8.270 nan 0.000 0.567 73 L N 1.074 122.240 121.223 -0.094 0.000 3.135 73 L HA 0.454 4.794 4.340 -0.001 0.000 0.279 73 L C -0.113 176.737 176.870 -0.033 0.000 1.200 73 L CA -0.546 54.253 54.840 -0.069 0.000 1.016 73 L CB 0.266 42.287 42.059 -0.062 0.000 1.391 73 L HN 0.215 nan 8.230 nan 0.000 0.588 74 R N -0.757 119.733 120.500 -0.016 0.000 3.006 74 R HA 0.419 4.759 4.340 -0.001 0.000 0.235 74 R C -0.530 175.754 176.300 -0.026 0.000 1.362 74 R CA -0.974 55.111 56.100 -0.024 0.000 1.067 74 R CB 0.443 30.722 30.300 -0.036 0.000 1.396 74 R HN -0.121 nan 8.270 nan 0.000 0.504 75 K N 1.762 122.136 120.400 -0.042 0.000 2.121 75 K HA 0.251 4.570 4.320 -0.001 0.000 0.235 75 K C -0.481 176.075 176.600 -0.073 0.000 1.200 75 K CA 0.172 56.435 56.287 -0.040 0.000 1.115 75 K CB -0.458 32.021 32.500 -0.034 0.000 1.474 75 K HN 0.291 nan 8.250 nan 0.000 0.295 76 L N 1.511 122.688 121.223 -0.077 0.000 2.333 76 L HA 0.478 4.818 4.340 -0.001 0.000 0.263 76 L C -2.306 174.551 176.870 -0.021 0.000 1.014 76 L CA -2.775 51.976 54.840 -0.148 0.000 0.820 76 L CB 1.218 42.981 42.059 -0.494 0.000 1.352 76 L HN 0.158 nan 8.230 nan 0.000 0.421 77 P HA 0.070 nan 4.420 nan 0.000 0.264 77 P C -0.423 176.959 177.300 0.136 0.000 1.193 77 P CA -0.156 62.988 63.100 0.073 0.000 0.763 77 P CB 0.452 32.201 31.700 0.081 0.000 0.810 78 D N 0.728 121.211 120.400 0.137 0.000 2.239 78 D HA -0.188 4.451 4.640 -0.001 0.000 0.202 78 D C 1.475 177.876 176.300 0.169 0.000 0.993 78 D CA 1.575 55.689 54.000 0.190 0.000 0.874 78 D CB -0.656 40.223 40.800 0.131 0.000 0.922 78 D HN 0.301 nan 8.370 nan 0.000 0.464 79 S N -0.031 115.732 115.700 0.106 0.000 2.441 79 S HA -0.235 4.235 4.470 -0.001 0.000 0.242 79 S C 1.598 176.204 174.600 0.010 0.000 1.018 79 S CA 0.524 58.755 58.200 0.052 0.000 0.988 79 S CB -0.616 62.601 63.200 0.029 0.000 0.778 79 S HN 0.319 nan 8.310 nan 0.000 0.498 80 F N 0.675 120.522 119.950 -0.171 0.000 2.748 80 F HA 0.254 4.781 4.527 -0.000 0.000 0.299 80 F C 0.429 175.742 175.800 -0.811 0.000 1.154 80 F CA 0.162 57.876 58.000 -0.477 0.000 1.446 80 F CB 0.112 38.747 39.000 -0.608 0.000 1.112 80 F HN 0.092 nan 8.300 nan 0.000 0.584 81 F N -0.090 119.953 119.950 0.155 0.000 2.859 81 F HA 0.185 4.712 4.527 -0.000 0.000 0.324 81 F C 0.760 176.581 175.800 0.035 0.000 1.158 81 F CA -1.021 57.033 58.000 0.090 0.000 1.147 81 F CB -0.862 38.209 39.000 0.117 0.000 1.137 81 F HN -0.289 nan 8.300 nan 0.000 0.516 82 K N 0.000 120.469 120.400 0.114 0.000 0.000 82 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 82 K CA 0.000 56.327 56.287 0.067 0.000 0.000 82 K CB 0.000 32.504 32.500 0.007 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000