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_F DATA FIRST_RESID 48 DATA SEQUENCE TDLEALFNAV MNPKTANVPQ TVPMRLRKLP DSFFKP 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 0.000 174.713 174.700 0.022 0.000 1.109 48 T CA 0.000 62.110 62.100 0.017 0.000 1.349 48 T CB 0.000 68.877 68.868 0.016 0.000 0.612 49 D N 3.682 124.098 120.400 0.027 0.000 2.855 49 D HA 0.301 4.943 4.640 0.003 0.000 0.241 49 D C 1.490 177.821 176.300 0.051 0.000 1.277 49 D CA -0.711 53.311 54.000 0.037 0.000 0.918 49 D CB 1.534 42.354 40.800 0.033 0.000 1.462 49 D HN 0.614 nan 8.370 nan 0.000 0.559 50 L N 1.671 122.937 121.223 0.070 0.000 2.275 50 L HA 0.110 4.452 4.340 0.003 0.000 0.215 50 L C 1.662 178.627 176.870 0.159 0.000 1.119 50 L CA 1.003 55.905 54.840 0.104 0.000 0.790 50 L CB -0.147 41.993 42.059 0.134 0.000 0.919 50 L HN 0.300 nan 8.230 nan 0.000 0.443 51 E N 1.590 121.880 120.200 0.150 0.000 2.253 51 E HA -0.285 4.066 4.350 0.003 0.000 0.202 51 E C 2.151 178.847 176.600 0.159 0.000 1.014 51 E CA 1.852 58.360 56.400 0.180 0.000 0.823 51 E CB -0.282 29.477 29.700 0.098 0.000 0.736 51 E HN 0.659 nan 8.360 nan 0.000 0.478 52 A N -0.126 122.746 122.820 0.088 0.000 2.032 52 A HA -0.181 4.141 4.320 0.003 0.000 0.221 52 A C 2.206 179.793 177.584 0.006 0.000 1.165 52 A CA 1.467 53.529 52.037 0.042 0.000 0.645 52 A CB -0.529 18.484 19.000 0.022 0.000 0.807 52 A HN 0.392 nan 8.150 nan 0.000 0.453 53 L N -2.672 118.530 121.223 -0.035 0.000 2.375 53 L HA 0.044 4.385 4.340 0.003 0.000 0.215 53 L C 2.094 178.797 176.870 -0.278 0.000 1.108 53 L CA 0.448 55.167 54.840 -0.200 0.000 0.830 53 L CB -0.091 41.760 42.059 -0.348 0.000 0.959 53 L HN 0.427 nan 8.230 nan 0.000 0.457 54 F N 0.303 120.258 119.950 0.008 0.000 2.164 54 F HA -0.085 4.442 4.527 0.001 0.000 0.287 54 F C 2.330 178.134 175.800 0.007 0.000 1.086 54 F CA 1.138 59.142 58.000 0.008 0.000 1.249 54 F CB -0.744 38.260 39.000 0.007 0.000 1.059 54 F HN 0.205 nan 8.300 nan 0.000 0.490 55 N N 1.350 120.166 118.700 0.193 0.000 2.258 55 N HA -0.211 4.531 4.740 0.003 0.000 0.187 55 N C 1.624 177.172 175.510 0.064 0.000 1.012 55 N CA 1.330 54.444 53.050 0.106 0.000 0.870 55 N CB -0.958 37.575 38.487 0.077 0.000 0.977 55 N HN 0.212 nan 8.380 nan 0.000 0.434 56 A N 0.188 123.034 122.820 0.043 0.000 1.985 56 A HA -0.158 4.164 4.320 0.003 0.000 0.223 56 A C 1.564 179.158 177.584 0.017 0.000 1.189 56 A CA 2.483 54.528 52.037 0.013 0.000 0.658 56 A CB -0.754 18.234 19.000 -0.020 0.000 0.820 56 A HN 0.704 nan 8.150 nan 0.000 0.464 57 V N -5.918 114.016 119.914 0.032 0.000 2.947 57 V HA 0.422 4.544 4.120 0.003 0.000 0.381 57 V C 0.525 176.658 176.094 0.064 0.000 1.376 57 V CA -0.038 62.283 62.300 0.035 0.000 1.292 57 V CB -0.071 31.764 31.823 0.018 0.000 1.295 57 V HN 0.382 nan 8.190 nan 0.000 0.617 58 M N 0.512 120.156 119.600 0.074 0.000 2.313 58 M HA 0.421 4.903 4.480 0.003 0.000 0.273 58 M C -0.225 176.101 176.300 0.042 0.000 1.049 58 M CA 0.297 55.636 55.300 0.065 0.000 1.004 58 M CB 0.666 33.314 32.600 0.080 0.000 1.461 58 M HN 0.480 nan 8.290 nan 0.000 0.514 59 N N 0.249 118.971 118.700 0.036 0.000 2.292 59 N HA 0.403 5.144 4.740 0.003 0.000 0.303 59 N C -1.924 173.597 175.510 0.019 0.000 1.140 59 N CA -1.171 51.894 53.050 0.026 0.000 0.788 59 N CB 1.143 39.645 38.487 0.026 0.000 1.361 59 N HN -0.172 nan 8.380 nan 0.000 0.489 60 P HA 0.013 nan 4.420 nan 0.000 0.203 60 P C -0.109 177.197 177.300 0.009 0.000 1.211 60 P CA 1.205 64.312 63.100 0.011 0.000 0.913 60 P CB 0.484 32.189 31.700 0.009 0.000 0.745 61 K N -0.267 120.138 120.400 0.008 0.000 3.146 61 K HA 0.244 4.566 4.320 0.003 0.000 0.168 61 K C -1.119 175.485 176.600 0.008 0.000 1.075 61 K CA -0.038 56.253 56.287 0.007 0.000 0.843 61 K CB 0.101 32.603 32.500 0.005 0.000 1.002 61 K HN 0.076 nan 8.250 nan 0.000 0.597 62 T N -0.223 114.337 114.554 0.010 0.000 3.160 62 T HA 0.647 4.999 4.350 0.003 0.000 0.346 62 T C -1.723 172.985 174.700 0.013 0.000 1.027 62 T CA -0.163 61.944 62.100 0.011 0.000 1.287 62 T CB 0.471 69.346 68.868 0.011 0.000 0.997 62 T HN 0.372 nan 8.240 nan 0.000 0.518 63 A N 3.907 126.734 122.820 0.011 0.000 2.572 63 A HA 0.591 4.913 4.320 0.003 0.000 0.303 63 A C -1.384 176.205 177.584 0.008 0.000 1.059 63 A CA -1.002 51.042 52.037 0.012 0.000 0.788 63 A CB 0.942 19.950 19.000 0.013 0.000 1.282 63 A HN 0.788 nan 8.150 nan 0.000 0.397 64 N N 1.217 119.922 118.700 0.007 0.000 2.479 64 N HA 0.604 5.345 4.740 0.003 0.000 0.261 64 N C -0.657 174.855 175.510 0.004 0.000 0.979 64 N CA -0.192 52.861 53.050 0.005 0.000 0.930 64 N CB 1.858 40.348 38.487 0.005 0.000 1.172 64 N HN 1.040 nan 8.380 nan 0.000 0.499 65 V N -0.734 119.181 119.914 0.001 0.000 3.160 65 V HA 0.690 4.812 4.120 0.003 0.000 0.310 65 V C -2.513 173.579 176.094 -0.003 0.000 1.181 65 V CA -1.909 60.390 62.300 -0.002 0.000 1.047 65 V CB 0.524 32.343 31.823 -0.006 0.000 1.068 65 V HN 0.402 nan 8.190 nan 0.000 0.441 66 P HA 0.335 nan 4.420 nan 0.000 0.269 66 P C -0.960 176.336 177.300 -0.006 0.000 1.215 66 P CA -0.126 62.971 63.100 -0.005 0.000 0.780 66 P CB 0.214 31.910 31.700 -0.006 0.000 0.898 67 Q N 0.160 119.957 119.800 -0.006 0.000 2.245 67 Q HA 0.625 4.966 4.340 0.003 0.000 0.256 67 Q C -0.194 175.802 176.000 -0.007 0.000 0.942 67 Q CA -0.455 55.344 55.803 -0.006 0.000 0.896 67 Q CB 1.965 30.699 28.738 -0.006 0.000 1.272 67 Q HN 0.400 nan 8.270 nan 0.000 0.442 68 T N -0.172 114.378 114.554 -0.007 0.000 2.843 68 T HA 0.423 4.775 4.350 0.003 0.000 0.302 68 T C -1.641 173.054 174.700 -0.008 0.000 1.232 68 T CA -0.680 61.416 62.100 -0.007 0.000 1.009 68 T CB 1.810 70.674 68.868 -0.006 0.000 1.254 68 T HN 0.426 nan 8.240 nan 0.000 0.504 69 V N 4.241 124.150 119.914 -0.008 0.000 2.432 69 V HA 0.733 4.855 4.120 0.003 0.000 0.275 69 V C -2.357 173.733 176.094 -0.007 0.000 1.043 69 V CA -1.872 60.422 62.300 -0.010 0.000 0.925 69 V CB 0.848 32.663 31.823 -0.013 0.000 0.985 69 V HN 0.772 nan 8.190 nan 0.000 0.466 70 P HA 0.115 nan 4.420 nan 0.000 0.268 70 P C 0.523 177.826 177.300 0.004 0.000 1.205 70 P CA -0.233 62.864 63.100 -0.005 0.000 0.771 70 P CB 0.966 32.652 31.700 -0.023 0.000 0.858 71 M N 2.583 122.214 119.600 0.053 0.000 2.108 71 M HA -0.162 4.320 4.480 0.003 0.000 0.261 71 M C 1.252 177.644 176.300 0.154 0.000 1.066 71 M CA 1.697 57.072 55.300 0.126 0.000 1.107 71 M CB -0.445 32.311 32.600 0.260 0.000 1.356 71 M HN 0.282 nan 8.290 nan 0.000 0.406 72 R N 2.018 122.458 120.500 -0.100 0.000 3.570 72 R HA 0.306 4.648 4.340 0.003 0.000 0.233 72 R C -1.082 175.076 176.300 -0.237 0.000 1.492 72 R CA -0.029 55.768 56.100 -0.506 0.000 1.504 72 R CB -0.653 29.014 30.300 -1.055 0.000 1.314 72 R HN 0.317 nan 8.270 nan 0.000 0.687 73 L N -0.965 120.198 121.223 -0.099 0.000 2.420 73 L HA 0.494 4.836 4.340 0.003 0.000 0.260 73 L C -0.706 176.157 176.870 -0.013 0.000 1.508 73 L CA -0.767 54.041 54.840 -0.053 0.000 0.835 73 L CB 0.301 42.326 42.059 -0.057 0.000 1.018 73 L HN 0.283 nan 8.230 nan 0.000 0.520 74 R N 0.621 121.127 120.500 0.010 0.000 2.574 74 R HA 0.409 4.750 4.340 0.003 0.000 0.266 74 R C 0.028 176.324 176.300 -0.007 0.000 1.157 74 R CA -0.678 55.415 56.100 -0.012 0.000 1.187 74 R CB 1.129 31.404 30.300 -0.041 0.000 1.179 74 R HN 0.323 nan 8.270 nan 0.000 0.600 75 K N 1.814 122.199 120.400 -0.026 0.000 2.081 75 K HA 0.112 4.434 4.320 0.003 0.000 0.230 75 K C -0.454 176.114 176.600 -0.055 0.000 1.199 75 K CA 0.250 56.523 56.287 -0.023 0.000 1.130 75 K CB -0.358 32.128 32.500 -0.023 0.000 1.386 75 K HN 0.222 nan 8.250 nan 0.000 0.280 76 L N 2.101 123.296 121.223 -0.046 0.000 2.256 76 L HA 0.585 4.927 4.340 0.003 0.000 0.261 76 L C -2.182 174.673 176.870 -0.025 0.000 1.022 76 L CA -2.413 52.346 54.840 -0.135 0.000 0.828 76 L CB 1.315 43.120 42.059 -0.424 0.000 1.374 76 L HN 0.315 nan 8.230 nan 0.000 0.436 77 P HA 0.272 nan 4.420 nan 0.000 0.290 77 P C -0.648 176.704 177.300 0.087 0.000 1.275 77 P CA -0.527 62.597 63.100 0.039 0.000 0.841 77 P CB 0.920 32.643 31.700 0.038 0.000 1.042 78 D N 0.297 120.763 120.400 0.110 0.000 2.228 78 D HA -0.153 4.489 4.640 0.003 0.000 0.203 78 D C 1.530 177.913 176.300 0.139 0.000 0.988 78 D CA 1.707 55.804 54.000 0.162 0.000 0.864 78 D CB -0.395 40.472 40.800 0.113 0.000 0.928 78 D HN 0.476 nan 8.370 nan 0.000 0.469 79 S N -0.686 115.055 115.700 0.068 0.000 2.607 79 S HA -0.067 4.405 4.470 0.003 0.000 0.224 79 S C 1.646 176.213 174.600 -0.054 0.000 0.969 79 S CA -0.228 57.984 58.200 0.020 0.000 0.927 79 S CB -0.540 62.662 63.200 0.003 0.000 0.772 79 S HN 0.179 nan 8.310 nan 0.000 0.533 80 F N 1.331 121.096 119.950 -0.309 0.000 2.456 80 F HA 0.296 4.824 4.527 0.002 0.000 0.298 80 F C 0.614 175.968 175.800 -0.743 0.000 1.104 80 F CA 0.342 57.976 58.000 -0.610 0.000 1.435 80 F CB 0.157 38.604 39.000 -0.922 0.000 1.078 80 F HN 0.213 nan 8.300 nan 0.000 0.546 81 F N -0.365 119.676 119.950 0.151 0.000 2.729 81 F HA 0.317 4.846 4.527 0.002 0.000 0.315 81 F C -0.040 175.778 175.800 0.030 0.000 1.102 81 F CA -0.423 57.628 58.000 0.086 0.000 1.204 81 F CB -0.105 38.965 39.000 0.117 0.000 1.052 81 F HN -0.397 nan 8.300 nan 0.000 0.551 82 K N 2.720 123.187 120.400 0.111 0.000 2.473 82 K HA 0.376 4.698 4.320 0.003 0.000 0.246 82 K C -2.454 174.146 176.600 0.000 0.000 1.011 82 K CA -1.547 54.779 56.287 0.064 0.000 0.984 82 K CB 1.313 33.854 32.500 0.068 0.000 1.250 82 K HN -0.074 nan 8.250 nan 0.000 0.454 83 P HA 0.000 nan 4.420 nan 0.000 0.216 83 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 83 P CB 0.000 31.684 31.700 -0.027 0.000 0.726