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 1d3p_1_A DATA FIRST_RESID 6 DATA SEQUENCE EADCGLRPLF EKKSLEDKTE RELLESYI 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.604 176.600 0.006 0.000 1.382 6 E CA 0.000 56.403 56.400 0.005 0.000 0.976 6 E CB 0.000 29.704 29.700 0.007 0.000 0.812 7 A N 2.168 124.991 122.820 0.006 0.000 1.873 7 A HA -0.212 4.108 4.320 0.000 0.000 0.218 7 A C 0.972 178.561 177.584 0.008 0.000 1.193 7 A CA 2.490 54.531 52.037 0.006 0.000 0.629 7 A CB -0.350 18.654 19.000 0.006 0.000 0.826 7 A HN 0.545 nan 8.150 nan 0.000 0.447 8 D N -0.509 119.897 120.400 0.010 0.000 2.738 8 D HA 0.187 4.827 4.640 0.000 0.000 0.246 8 D C 0.458 176.767 176.300 0.016 0.000 1.270 8 D CA -0.026 53.982 54.000 0.013 0.000 0.833 8 D CB -1.498 39.311 40.800 0.014 0.000 1.040 8 D HN 0.512 nan 8.370 nan 0.000 0.487 9 C N -1.488 117.820 119.300 0.013 0.000 2.703 9 C HA 0.678 5.138 4.460 0.000 0.000 0.411 9 C C 1.922 176.922 174.990 0.016 0.000 1.290 9 C CA 0.361 59.388 59.018 0.014 0.000 2.054 9 C CB -0.060 27.686 27.740 0.009 0.000 2.732 9 C HN 0.729 nan 8.230 nan 0.000 0.650 10 G N 2.047 110.858 108.800 0.019 0.000 2.168 10 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 10 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 10 G C -0.270 174.648 174.900 0.030 0.000 0.977 10 G CA 0.562 45.675 45.100 0.021 0.000 0.659 10 G HN 0.996 nan 8.290 nan 0.000 0.533 11 L N 0.741 121.985 121.223 0.036 0.000 2.294 11 L HA 0.484 4.825 4.340 0.000 0.000 0.283 11 L C 0.756 177.664 176.870 0.063 0.000 1.015 11 L CA -0.931 53.938 54.840 0.048 0.000 0.831 11 L CB 1.296 43.378 42.059 0.038 0.000 1.217 11 L HN 0.079 nan 8.230 nan 0.000 0.420 12 R N 3.829 124.387 120.500 0.097 0.000 2.347 12 R HA 0.154 4.494 4.340 0.000 0.000 0.304 12 R C -1.570 174.802 176.300 0.121 0.000 1.072 12 R CA -1.560 54.622 56.100 0.137 0.000 0.980 12 R CB 0.617 31.061 30.300 0.240 0.000 0.986 12 R HN 0.304 nan 8.270 nan 0.000 0.448 13 P HA -0.207 nan 4.420 nan 0.000 0.216 13 P C 0.642 177.928 177.300 -0.023 0.000 1.157 13 P CA 1.476 64.591 63.100 0.025 0.000 0.880 13 P CB 0.178 31.888 31.700 0.016 0.000 0.791 14 L N -4.251 116.937 121.223 -0.058 0.000 2.591 14 L HA 0.101 4.442 4.340 0.000 0.000 0.228 14 L C 1.337 177.812 176.870 -0.659 0.000 1.133 14 L CA 0.463 55.106 54.840 -0.328 0.000 0.880 14 L CB -0.280 41.530 42.059 -0.416 0.000 1.033 14 L HN -0.028 nan 8.230 nan 0.000 0.450 15 F N -0.901 119.051 119.950 0.004 0.000 1.939 15 F HA 0.113 4.640 4.527 0.000 0.000 0.225 15 F C 2.140 177.943 175.800 0.005 0.000 1.213 15 F CA -0.282 57.721 58.000 0.004 0.000 1.303 15 F CB -0.079 38.924 39.000 0.005 0.000 1.808 15 F HN -0.300 nan 8.300 nan 0.000 0.329 16 E N 1.248 121.587 120.200 0.230 0.000 2.097 16 E HA -0.180 4.171 4.350 0.000 0.000 0.196 16 E C 1.726 178.369 176.600 0.071 0.000 1.000 16 E CA 1.534 58.006 56.400 0.121 0.000 0.804 16 E CB -0.220 29.536 29.700 0.094 0.000 0.740 16 E HN 0.197 nan 8.360 nan 0.000 0.454 17 K N 0.283 120.718 120.400 0.058 0.000 2.360 17 K HA -0.078 4.242 4.320 0.000 0.000 0.201 17 K C 1.326 177.931 176.600 0.008 0.000 1.046 17 K CA 0.851 57.154 56.287 0.027 0.000 0.945 17 K CB 0.062 32.574 32.500 0.019 0.000 0.750 17 K HN 0.088 nan 8.250 nan 0.000 0.464 18 K N 0.121 120.521 120.400 -0.000 0.000 2.374 18 K HA 0.072 4.393 4.320 0.000 0.000 0.202 18 K C 0.141 176.740 176.600 -0.002 0.000 1.040 18 K CA -0.023 56.251 56.287 -0.021 0.000 1.085 18 K CB 0.691 33.151 32.500 -0.068 0.000 0.873 18 K HN -0.088 nan 8.250 nan 0.000 0.539 19 S N 1.073 116.788 115.700 0.025 0.000 3.698 19 S HA -0.134 4.336 4.470 0.000 0.000 0.338 19 S C -0.280 174.349 174.600 0.048 0.000 1.089 19 S CA 0.250 58.473 58.200 0.038 0.000 0.991 19 S CB -1.258 61.956 63.200 0.023 0.000 0.909 19 S HN 0.249 nan 8.310 nan 0.000 0.485 20 L N 1.239 122.505 121.223 0.072 0.000 2.334 20 L HA 0.593 4.933 4.340 0.000 0.000 0.276 20 L C 0.485 177.507 176.870 0.253 0.000 1.014 20 L CA -0.738 54.164 54.840 0.103 0.000 0.815 20 L CB 1.614 43.677 42.059 0.005 0.000 1.268 20 L HN 0.302 nan 8.230 nan 0.000 0.428 21 E N 0.856 121.184 120.200 0.213 0.000 2.214 21 E HA 0.230 4.580 4.350 0.000 0.000 0.274 21 E C -1.218 175.508 176.600 0.209 0.000 0.977 21 E CA -0.821 55.687 56.400 0.180 0.000 0.827 21 E CB 1.743 31.488 29.700 0.075 0.000 1.130 21 E HN 0.556 nan 8.360 nan 0.000 0.394 22 D N 0.800 121.185 120.400 -0.025 0.000 2.411 22 D HA 0.029 4.669 4.640 0.000 0.000 0.251 22 D C 0.756 177.031 176.300 -0.042 0.000 1.201 22 D CA -0.472 53.451 54.000 -0.129 0.000 0.996 22 D CB 0.811 41.261 40.800 -0.582 0.000 1.101 22 D HN 0.210 nan 8.370 nan 0.000 0.504 23 K N -1.470 118.915 120.400 -0.024 0.000 2.113 23 K HA -0.158 4.163 4.320 0.000 0.000 0.208 23 K C 1.055 177.635 176.600 -0.035 0.000 1.047 23 K CA 1.906 58.186 56.287 -0.013 0.000 0.928 23 K CB -0.212 32.286 32.500 -0.005 0.000 0.716 23 K HN 0.739 nan 8.250 nan 0.000 0.446 24 T N -3.170 111.347 114.554 -0.062 0.000 3.111 24 T HA 0.094 4.444 4.350 0.000 0.000 0.284 24 T C 0.970 175.623 174.700 -0.079 0.000 0.983 24 T CA -0.245 61.818 62.100 -0.062 0.000 0.900 24 T CB 0.305 69.138 68.868 -0.057 0.000 1.132 24 T HN 0.328 nan 8.240 nan 0.000 0.531 25 E N 1.446 121.592 120.200 -0.090 0.000 2.204 25 E HA -0.172 4.179 4.350 0.000 0.000 0.195 25 E C 2.145 178.687 176.600 -0.097 0.000 0.990 25 E CA 0.555 56.899 56.400 -0.093 0.000 0.821 25 E CB -0.259 29.386 29.700 -0.092 0.000 0.750 25 E HN 0.286 nan 8.360 nan 0.000 0.477 26 R N 1.247 121.700 120.500 -0.078 0.000 2.127 26 R HA -0.148 4.193 4.340 0.000 0.000 0.238 26 R C 2.180 178.410 176.300 -0.117 0.000 1.134 26 R CA 1.753 57.804 56.100 -0.082 0.000 0.975 26 R CB -0.196 30.072 30.300 -0.053 0.000 0.865 26 R HN 0.424 nan 8.270 nan 0.000 0.447 27 E N 0.016 120.149 120.200 -0.112 0.000 2.077 27 E HA -0.206 4.144 4.350 0.000 0.000 0.193 27 E C 1.715 178.193 176.600 -0.203 0.000 0.989 27 E CA 1.399 57.725 56.400 -0.123 0.000 0.800 27 E CB -0.041 29.605 29.700 -0.090 0.000 0.746 27 E HN 0.334 nan 8.360 nan 0.000 0.452 28 L N 0.543 121.620 121.223 -0.243 0.000 1.994 28 L HA -0.217 4.123 4.340 0.000 0.000 0.208 28 L C 2.623 178.955 176.870 -0.897 0.000 1.071 28 L CA 0.658 55.236 54.840 -0.437 0.000 0.745 28 L CB -0.638 41.263 42.059 -0.262 0.000 0.892 28 L HN 0.252 nan 8.230 nan 0.000 0.431 29 L N 0.217 121.089 121.223 -0.584 0.000 2.079 29 L HA -0.204 4.137 4.340 0.000 0.000 0.210 29 L C 2.507 179.164 176.870 -0.354 0.000 1.081 29 L CA 1.834 56.387 54.840 -0.478 0.000 0.752 29 L CB -1.184 40.786 42.059 -0.148 0.000 0.896 29 L HN 0.422 nan 8.230 nan 0.000 0.433 30 E N -0.506 119.538 120.200 -0.261 0.000 2.274 30 E HA -0.132 4.218 4.350 0.000 0.000 0.194 30 E C 2.118 178.630 176.600 -0.146 0.000 0.996 30 E CA 1.141 57.451 56.400 -0.150 0.000 0.840 30 E CB 0.071 29.709 29.700 -0.105 0.000 0.772 30 E HN 0.547 nan 8.360 nan 0.000 0.491 31 S N 0.111 115.658 115.700 -0.256 0.000 2.496 31 S HA -0.081 4.389 4.470 0.000 0.000 0.224 31 S C 0.633 175.256 174.600 0.039 0.000 0.996 31 S CA 0.039 58.162 58.200 -0.127 0.000 0.927 31 S CB -0.166 62.954 63.200 -0.134 0.000 0.774 31 S HN 0.108 nan 8.310 nan 0.000 0.524 32 Y N 3.554 123.850 120.300 -0.006 0.000 2.568 32 Y HA 0.399 4.949 4.550 0.000 0.000 0.338 32 Y C 0.857 176.755 175.900 -0.004 0.000 1.245 32 Y CA -2.470 55.627 58.100 -0.005 0.000 1.667 32 Y CB -1.229 37.228 38.460 -0.006 0.000 1.568 32 Y HN 0.153 nan 8.280 nan 0.000 0.471 33 I N 0.000 120.655 120.570 0.141 0.000 2.984 33 I HA 0.000 4.170 4.170 0.000 0.000 0.288 33 I CA 0.000 61.346 61.300 0.077 0.000 1.566 33 I CB 0.000 38.030 38.000 0.051 0.000 1.214 33 I HN 0.000 nan 8.210 nan 0.000 0.494