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 2odb_1_B DATA FIRST_RESID 11 DATA SEQUENCE EISAPQNFQH RVHTSFDPKE GKFVGLPPQW QNILD 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.603 176.600 0.004 0.000 1.382 11 E CA 0.000 56.402 56.400 0.003 0.000 0.976 11 E CB 0.000 29.702 29.700 0.003 0.000 0.812 12 I N 1.939 122.512 120.570 0.005 0.000 2.406 12 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 12 I C 0.802 176.923 176.117 0.006 0.000 0.999 12 I CA -0.979 60.325 61.300 0.006 0.000 1.124 12 I CB 1.996 40.000 38.000 0.006 0.000 1.289 12 I HN 0.684 nan 8.210 nan 0.000 0.441 13 S N 5.200 120.904 115.700 0.007 0.000 2.579 13 S HA 0.506 4.976 4.470 -0.000 0.000 0.275 13 S C 0.412 175.017 174.600 0.008 0.000 1.345 13 S CA -0.748 57.456 58.200 0.007 0.000 1.031 13 S CB 1.220 64.425 63.200 0.009 0.000 0.892 13 S HN 0.728 nan 8.310 nan 0.000 0.529 14 A N 3.354 126.178 122.820 0.007 0.000 2.507 14 A HA 0.440 4.760 4.320 -0.000 0.000 0.235 14 A C -1.606 175.986 177.584 0.014 0.000 1.070 14 A CA -0.957 51.084 52.037 0.007 0.000 0.768 14 A CB -0.916 18.086 19.000 0.003 0.000 1.011 14 A HN 0.844 nan 8.150 nan 0.000 0.502 15 P HA 0.248 nan 4.420 nan 0.000 0.275 15 P C -0.802 176.522 177.300 0.040 0.000 1.228 15 P CA 0.107 63.227 63.100 0.033 0.000 0.786 15 P CB 0.811 32.536 31.700 0.042 0.000 0.927 16 Q N 0.558 120.388 119.800 0.050 0.000 2.495 16 Q HA 0.293 4.633 4.340 -0.000 0.000 0.287 16 Q C -0.478 175.567 176.000 0.075 0.000 1.078 16 Q CA -0.851 54.985 55.803 0.055 0.000 0.793 16 Q CB 1.339 30.099 28.738 0.035 0.000 1.459 16 Q HN 0.396 nan 8.270 nan 0.000 0.422 17 N N 0.971 119.719 118.700 0.081 0.000 2.708 17 N HA -0.220 4.519 4.740 -0.000 0.000 0.255 17 N C -1.364 174.205 175.510 0.098 0.000 1.046 17 N CA 0.219 53.314 53.050 0.075 0.000 0.715 17 N CB -1.051 37.458 38.487 0.036 0.000 0.895 17 N HN 0.572 nan 8.380 nan 0.000 0.545 18 F N 0.888 120.839 119.950 0.002 0.000 2.578 18 F HA 0.293 4.820 4.527 0.000 0.000 0.376 18 F C 0.335 176.144 175.800 0.015 0.000 1.085 18 F CA 0.335 58.337 58.000 0.002 0.000 1.260 18 F CB 0.591 39.587 39.000 -0.007 0.000 1.095 18 F HN 0.155 nan 8.300 nan 0.000 0.573 19 Q N 5.192 124.514 119.800 -0.797 0.000 2.305 19 Q HA 0.192 4.532 4.340 -0.000 0.000 0.271 19 Q C -1.242 174.291 176.000 -0.777 0.000 1.046 19 Q CA -0.816 54.603 55.803 -0.639 0.000 0.798 19 Q CB 1.650 30.232 28.738 -0.260 0.000 1.286 19 Q HN 0.819 nan 8.270 nan 0.000 0.435 20 H N 2.417 121.069 119.070 -0.696 0.000 2.741 20 H HA 0.317 4.873 4.556 0.000 0.000 0.282 20 H C 0.941 176.153 175.328 -0.194 0.000 1.122 20 H CA -0.349 55.474 56.048 -0.374 0.000 1.293 20 H CB 0.501 30.163 29.762 -0.168 0.000 1.415 20 H HN 0.517 nan 8.280 nan 0.000 0.472 21 R N 2.706 123.186 120.500 -0.033 0.000 2.090 21 R HA 0.097 4.436 4.340 -0.000 0.000 0.219 21 R C -0.085 176.149 176.300 -0.109 0.000 1.100 21 R CA 0.457 56.506 56.100 -0.085 0.000 0.991 21 R CB 0.644 30.905 30.300 -0.066 0.000 0.893 21 R HN 0.209 nan 8.270 nan 0.000 0.443 22 V N 1.174 121.040 119.914 -0.079 0.000 2.540 22 V HA 0.205 4.324 4.120 -0.000 0.000 0.302 22 V C -1.340 174.703 176.094 -0.084 0.000 1.035 22 V CA -0.945 61.291 62.300 -0.106 0.000 0.873 22 V CB 1.516 33.275 31.823 -0.107 0.000 0.992 22 V HN 0.218 nan 8.190 nan 0.000 0.428 23 H N 2.148 121.074 119.070 -0.240 0.000 2.991 23 H HA 0.526 5.082 4.556 -0.000 0.000 0.304 23 H C -0.376 174.897 175.328 -0.091 0.000 1.040 23 H CA -0.154 55.802 56.048 -0.152 0.000 1.410 23 H CB 1.152 30.765 29.762 -0.249 0.000 1.529 23 H HN 0.652 nan 8.280 nan 0.000 0.509 24 T N 3.878 118.179 114.554 -0.422 0.000 2.817 24 T HA 0.481 4.831 4.350 -0.000 0.000 0.293 24 T C -0.242 174.223 174.700 -0.392 0.000 0.964 24 T CA -0.304 61.580 62.100 -0.360 0.000 1.085 24 T CB 0.602 69.261 68.868 -0.348 0.000 0.921 24 T HN 0.690 nan 8.240 nan 0.000 0.502 25 S N 2.061 117.661 115.700 -0.166 0.000 2.627 25 S HA 0.721 5.191 4.470 -0.000 0.000 0.283 25 S C -1.058 173.672 174.600 0.218 0.000 1.127 25 S CA -1.077 57.136 58.200 0.022 0.000 0.863 25 S CB 1.195 64.370 63.200 -0.042 0.000 1.121 25 S HN 0.503 nan 8.310 nan 0.000 0.479 26 F N 2.353 122.308 119.950 0.008 0.000 2.420 26 F HA 0.454 4.981 4.527 -0.000 0.000 0.352 26 F C -0.000 175.686 175.800 -0.190 0.000 1.108 26 F CA -0.496 57.291 58.000 -0.355 0.000 1.162 26 F CB 0.812 39.483 39.000 -0.548 0.000 1.118 26 F HN 0.723 nan 8.300 nan 0.000 0.510 27 D N 8.991 128.941 120.400 -0.750 0.000 2.443 27 D HA 0.252 4.892 4.640 -0.000 0.000 0.221 27 D C -1.836 174.106 176.300 -0.597 0.000 1.097 27 D CA -2.510 51.211 54.000 -0.465 0.000 0.865 27 D CB 1.545 42.156 40.800 -0.315 0.000 1.034 27 D HN 0.263 nan 8.370 nan 0.000 0.511 28 P HA -0.142 nan 4.420 nan 0.000 0.218 28 P C 1.172 178.394 177.300 -0.129 0.000 1.149 28 P CA 0.760 63.770 63.100 -0.151 0.000 0.817 28 P CB 0.677 32.403 31.700 0.043 0.000 0.785 29 K N 0.436 120.764 120.400 -0.120 0.000 2.009 29 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 29 K C 2.123 178.658 176.600 -0.110 0.000 1.049 29 K CA 1.595 57.830 56.287 -0.087 0.000 0.929 29 K CB -0.278 32.180 32.500 -0.070 0.000 0.714 29 K HN 0.278 nan 8.250 nan 0.000 0.440 30 E N -0.676 119.427 120.200 -0.162 0.000 2.285 30 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 30 E C 0.601 177.079 176.600 -0.203 0.000 0.997 30 E CA 0.363 56.668 56.400 -0.158 0.000 0.845 30 E CB 0.198 29.801 29.700 -0.161 0.000 0.782 30 E HN 0.500 nan 8.360 nan 0.000 0.491 31 G N 2.483 111.076 108.800 -0.346 0.000 2.298 31 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.287 31 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.287 31 G C -0.250 174.419 174.900 -0.384 0.000 1.075 31 G CA 0.950 45.849 45.100 -0.334 0.000 0.960 31 G HN 0.312 nan 8.290 nan 0.000 0.502 32 K N -1.433 118.499 120.400 -0.780 0.000 2.610 32 K HA 0.624 4.944 4.320 -0.000 0.000 0.278 32 K C -0.473 175.769 176.600 -0.596 0.000 0.964 32 K CA -1.460 54.571 56.287 -0.427 0.000 0.859 32 K CB 0.878 33.311 32.500 -0.111 0.000 1.434 32 K HN 0.006 nan 8.250 nan 0.000 0.410 33 F N 1.240 121.199 119.950 0.014 0.000 2.553 33 F HA 0.228 4.755 4.527 -0.000 0.000 0.356 33 F C 0.831 176.613 175.800 -0.030 0.000 1.142 33 F CA 0.177 58.215 58.000 0.064 0.000 1.322 33 F CB 0.945 40.069 39.000 0.207 0.000 1.126 33 F HN 0.397 nan 8.300 nan 0.000 0.599 34 V N -1.015 118.967 119.914 0.113 0.000 3.130 34 V HA 0.879 4.999 4.120 -0.000 0.000 0.310 34 V C 0.268 176.359 176.094 -0.005 0.000 1.158 34 V CA -0.946 61.367 62.300 0.022 0.000 1.029 34 V CB 1.155 32.953 31.823 -0.042 0.000 1.057 34 V HN 1.259 nan 8.190 nan 0.000 0.436 35 G N 1.192 109.971 108.800 -0.035 0.000 2.305 35 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.287 35 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.287 35 G C -0.232 174.593 174.900 -0.124 0.000 1.036 35 G CA 0.736 45.789 45.100 -0.078 0.000 0.887 35 G HN 1.029 nan 8.290 nan 0.000 0.505 36 L N 0.424 121.594 121.223 -0.088 0.000 2.397 36 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 36 L C -1.381 175.371 176.870 -0.196 0.000 1.148 36 L CA -2.066 52.680 54.840 -0.157 0.000 0.825 36 L CB 0.673 42.733 42.059 0.002 0.000 1.117 36 L HN -0.035 nan 8.230 nan 0.000 0.456 37 P HA 0.064 nan 4.420 nan 0.000 0.266 37 P C -2.162 175.104 177.300 -0.057 0.000 1.195 37 P CA -1.119 61.833 63.100 -0.248 0.000 0.768 37 P CB 0.098 31.538 31.700 -0.432 0.000 0.838 38 P HA -0.223 nan 4.420 nan 0.000 0.217 38 P C 1.451 178.801 177.300 0.084 0.000 1.148 38 P CA 1.541 64.660 63.100 0.032 0.000 0.828 38 P CB -0.159 31.551 31.700 0.016 0.000 0.783 39 Q N -2.064 117.811 119.800 0.125 0.000 2.331 39 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 39 Q C 1.614 177.750 176.000 0.227 0.000 0.944 39 Q CA 1.087 56.981 55.803 0.151 0.000 0.892 39 Q CB -1.117 27.703 28.738 0.137 0.000 0.983 39 Q HN 0.275 nan 8.270 nan 0.000 0.482 40 W N 2.288 123.568 121.300 -0.033 0.000 2.407 40 W HA 0.058 4.718 4.660 -0.000 0.000 0.305 40 W C 2.483 178.983 176.519 -0.032 0.000 1.196 40 W CA 0.795 58.111 57.345 -0.048 0.000 1.311 40 W CB -0.663 28.751 29.460 -0.078 0.000 1.135 40 W HN 0.231 nan 8.180 nan 0.000 0.514 41 Q N 0.287 120.224 119.800 0.229 0.000 2.082 41 Q HA -0.264 4.076 4.340 -0.000 0.000 0.211 41 Q C 1.740 177.798 176.000 0.095 0.000 1.002 41 Q CA 1.948 57.832 55.803 0.134 0.000 0.868 41 Q CB -0.824 27.965 28.738 0.085 0.000 0.931 41 Q HN 0.326 nan 8.270 nan 0.000 0.414 42 N N -0.095 118.652 118.700 0.078 0.000 2.501 42 N HA -0.079 4.661 4.740 -0.000 0.000 0.195 42 N C 0.894 176.426 175.510 0.036 0.000 1.213 42 N CA 0.575 53.655 53.050 0.050 0.000 0.864 42 N CB 0.182 38.692 38.487 0.039 0.000 0.999 42 N HN 0.228 nan 8.380 nan 0.000 0.454 43 I N -0.196 120.396 120.570 0.038 0.000 3.172 43 I HA 0.132 4.302 4.170 -0.000 0.000 0.278 43 I C 1.969 178.097 176.117 0.019 0.000 1.174 43 I CA 0.342 61.643 61.300 0.002 0.000 1.445 43 I CB -0.364 37.603 38.000 -0.055 0.000 1.175 43 I HN 0.079 nan 8.210 nan 0.000 0.447 44 L N -0.409 120.848 121.223 0.056 0.000 2.357 44 L HA 0.118 4.458 4.340 -0.000 0.000 0.211 44 L C 0.493 177.426 176.870 0.104 0.000 1.075 44 L CA 0.371 55.265 54.840 0.090 0.000 0.830 44 L CB 0.031 42.175 42.059 0.143 0.000 0.996 44 L HN 0.087 nan 8.230 nan 0.000 0.467 45 D N 0.000 120.455 120.400 0.092 0.000 0.000 45 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 45 D CA 0.000 54.045 54.000 0.075 0.000 0.000 45 D CB 0.000 40.842 40.800 0.070 0.000 0.000 45 D HN 0.000 nan 8.370 nan 0.000 0.000