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 2wb1_1_J DATA FIRST_RESID 47 DATA SEQUENCE NTEIWDNLLN GKISVDEAKR LFEDNYKDYE KRDSR 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 47 N HA 0.000 nan 4.740 nan 0.000 0.220 47 N C 0.000 175.478 175.510 -0.053 0.000 1.280 47 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 47 N CB 0.000 38.426 38.487 -0.102 0.000 1.341 48 T N 0.722 115.287 114.554 0.017 0.000 2.881 48 T HA -0.081 4.269 4.350 0.000 0.000 0.270 48 T C 1.317 176.075 174.700 0.097 0.000 1.068 48 T CA 1.641 63.784 62.100 0.072 0.000 1.131 48 T CB -0.102 68.836 68.868 0.115 0.000 0.871 48 T HN 0.245 nan 8.240 nan 0.000 0.479 49 E N -0.309 119.908 120.200 0.029 0.000 2.208 49 E HA 0.000 4.350 4.350 0.000 0.000 0.193 49 E C 1.956 178.558 176.600 0.004 0.000 0.988 49 E CA 0.664 57.023 56.400 -0.069 0.000 0.828 49 E CB -0.088 29.429 29.700 -0.305 0.000 0.763 49 E HN 0.600 nan 8.360 nan 0.000 0.478 50 I N -0.473 120.130 120.570 0.054 0.000 2.617 50 I HA -0.161 4.009 4.170 0.000 0.000 0.256 50 I C 1.404 177.683 176.117 0.271 0.000 1.167 50 I CA 0.343 61.714 61.300 0.118 0.000 1.469 50 I CB -0.100 37.961 38.000 0.101 0.000 1.098 50 I HN 0.266 nan 8.210 nan 0.000 0.436 51 W N 1.450 122.746 121.300 -0.007 0.000 2.770 51 W HA -0.068 4.592 4.660 -0.000 0.000 0.256 51 W C 2.126 178.643 176.519 -0.003 0.000 1.291 51 W CA 0.577 57.921 57.345 -0.001 0.000 1.396 51 W CB -0.565 28.901 29.460 0.009 0.000 1.114 51 W HN 0.226 nan 8.180 nan 0.000 0.637 52 D N 0.258 120.761 120.400 0.172 0.000 2.144 52 D HA -0.206 4.434 4.640 0.000 0.000 0.199 52 D C 1.322 177.641 176.300 0.032 0.000 0.984 52 D CA 1.577 55.623 54.000 0.077 0.000 0.834 52 D CB -0.286 40.543 40.800 0.048 0.000 0.955 52 D HN -0.030 nan 8.370 nan 0.000 0.465 53 N N -0.512 118.209 118.700 0.036 0.000 2.515 53 N HA 0.058 4.798 4.740 0.000 0.000 0.185 53 N C 1.186 176.682 175.510 -0.023 0.000 1.109 53 N CA 0.152 53.206 53.050 0.007 0.000 0.903 53 N CB -0.042 38.454 38.487 0.015 0.000 0.969 53 N HN 0.291 nan 8.380 nan 0.000 0.450 54 L N -0.575 120.614 121.223 -0.058 0.000 2.599 54 L HA 0.064 4.404 4.340 0.000 0.000 0.230 54 L C 0.533 177.334 176.870 -0.115 0.000 1.141 54 L CA 0.336 55.092 54.840 -0.140 0.000 0.877 54 L CB 0.129 41.990 42.059 -0.329 0.000 1.009 54 L HN 0.140 nan 8.230 nan 0.000 0.447 55 L N -1.590 119.594 121.223 -0.066 0.000 3.635 55 L HA 0.242 4.582 4.340 0.000 0.000 0.185 55 L C 0.860 177.713 176.870 -0.028 0.000 1.293 55 L CA 0.564 55.376 54.840 -0.047 0.000 1.200 55 L CB -0.355 41.686 42.059 -0.029 0.000 1.655 55 L HN 0.152 nan 8.230 nan 0.000 0.762 56 N N -2.223 116.468 118.700 -0.014 0.000 2.820 56 N HA 0.451 5.191 4.740 0.000 0.000 0.279 56 N C 0.532 176.039 175.510 -0.005 0.000 1.415 56 N CA 0.342 53.386 53.050 -0.010 0.000 1.471 56 N CB 0.264 38.746 38.487 -0.008 0.000 0.822 56 N HN 0.311 nan 8.380 nan 0.000 1.151 57 G N -0.648 108.152 108.800 -0.000 0.000 2.147 57 G HA2 -0.040 3.920 3.960 0.000 0.000 0.128 57 G HA3 -0.040 3.920 3.960 0.000 0.000 0.128 57 G C -1.138 173.763 174.900 0.002 0.000 1.026 57 G CA -0.381 44.719 45.100 0.001 0.000 0.693 57 G HN 0.283 nan 8.290 nan 0.000 0.499 58 K N -0.016 120.386 120.400 0.003 0.000 2.578 58 K HA 0.712 5.032 4.320 0.000 0.000 0.250 58 K C 1.103 177.706 176.600 0.006 0.000 0.955 58 K CA -0.329 55.960 56.287 0.003 0.000 0.825 58 K CB 1.686 34.186 32.500 0.000 0.000 1.151 58 K HN 0.473 nan 8.250 nan 0.000 0.432 59 I N 0.368 120.943 120.570 0.008 0.000 4.452 59 I HA -0.452 3.718 4.170 0.000 0.000 0.059 59 I C 1.435 177.562 176.117 0.015 0.000 0.601 59 I CA 1.898 63.204 61.300 0.011 0.000 1.039 59 I CB -1.240 36.764 38.000 0.008 0.000 0.930 59 I HN 0.637 nan 8.210 nan 0.000 0.165 60 S N 0.682 116.392 115.700 0.016 0.000 2.603 60 S HA 0.141 4.611 4.470 0.000 0.000 0.220 60 S C 1.458 176.075 174.600 0.029 0.000 0.967 60 S CA 0.821 59.035 58.200 0.024 0.000 0.920 60 S CB 0.558 63.772 63.200 0.024 0.000 0.773 60 S HN 0.389 nan 8.310 nan 0.000 0.529 61 V N 2.016 121.944 119.914 0.022 0.000 2.970 61 V HA -0.043 4.077 4.120 0.000 0.000 0.260 61 V C 1.195 177.309 176.094 0.032 0.000 1.100 61 V CA 1.861 64.175 62.300 0.023 0.000 1.122 61 V CB -0.414 31.417 31.823 0.013 0.000 0.721 61 V HN 0.544 nan 8.190 nan 0.000 0.483 62 D N -0.657 119.761 120.400 0.030 0.000 2.349 62 D HA -0.020 4.620 4.640 0.000 0.000 0.215 62 D C 1.548 177.873 176.300 0.041 0.000 1.016 62 D CA 0.550 54.569 54.000 0.033 0.000 0.870 62 D CB 0.602 41.417 40.800 0.024 0.000 0.917 62 D HN 0.617 nan 8.370 nan 0.000 0.524 63 E N 0.657 120.885 120.200 0.046 0.000 2.419 63 E HA 0.201 4.551 4.350 0.000 0.000 0.197 63 E C 2.030 178.675 176.600 0.075 0.000 0.920 63 E CA 0.234 56.667 56.400 0.054 0.000 1.085 63 E CB -0.013 29.714 29.700 0.046 0.000 1.084 63 E HN 0.032 nan 8.360 nan 0.000 0.490 64 A N 1.930 124.794 122.820 0.073 0.000 1.940 64 A HA -0.246 4.074 4.320 0.000 0.000 0.219 64 A C 1.937 179.598 177.584 0.129 0.000 1.176 64 A CA 1.689 53.781 52.037 0.092 0.000 0.631 64 A CB -0.377 18.663 19.000 0.065 0.000 0.814 64 A HN 0.016 nan 8.150 nan 0.000 0.446 65 K N -1.186 119.282 120.400 0.113 0.000 2.103 65 K HA -0.068 4.252 4.320 0.000 0.000 0.204 65 K C 2.376 179.105 176.600 0.216 0.000 1.052 65 K CA 1.161 57.549 56.287 0.168 0.000 0.945 65 K CB -0.107 32.456 32.500 0.104 0.000 0.722 65 K HN 0.478 nan 8.250 nan 0.000 0.443 66 R N 0.913 121.494 120.500 0.136 0.000 2.073 66 R HA -0.075 4.265 4.340 0.000 0.000 0.229 66 R C 2.146 178.511 176.300 0.109 0.000 1.120 66 R CA 0.845 57.007 56.100 0.104 0.000 0.967 66 R CB -0.145 30.196 30.300 0.068 0.000 0.862 66 R HN 0.009 nan 8.270 nan 0.000 0.436 67 L N 0.224 121.521 121.223 0.123 0.000 2.013 67 L HA -0.211 4.129 4.340 0.000 0.000 0.212 67 L C 2.263 179.228 176.870 0.158 0.000 1.073 67 L CA 1.854 56.767 54.840 0.120 0.000 0.753 67 L CB -0.705 41.426 42.059 0.121 0.000 0.890 67 L HN 0.205 nan 8.230 nan 0.000 0.432 68 F N 0.652 120.644 119.950 0.070 0.000 2.126 68 F HA -0.247 4.280 4.527 0.000 0.000 0.299 68 F C 2.377 178.256 175.800 0.131 0.000 1.096 68 F CA 1.708 59.765 58.000 0.094 0.000 1.255 68 F CB -0.194 38.858 39.000 0.087 0.000 0.997 68 F HN 0.039 nan 8.300 nan 0.000 0.479 69 E N 0.623 120.812 120.200 -0.017 0.000 2.204 69 E HA -0.163 4.187 4.350 0.000 0.000 0.195 69 E C 1.887 178.454 176.600 -0.055 0.000 0.990 69 E CA 1.275 57.608 56.400 -0.113 0.000 0.821 69 E CB -0.478 29.224 29.700 0.004 0.000 0.750 69 E HN 0.496 nan 8.360 nan 0.000 0.477 70 D N -0.097 120.299 120.400 -0.008 0.000 2.097 70 D HA -0.100 4.540 4.640 0.000 0.000 0.197 70 D C 1.401 177.711 176.300 0.016 0.000 0.984 70 D CA 0.934 54.942 54.000 0.013 0.000 0.826 70 D CB -0.359 40.456 40.800 0.024 0.000 0.973 70 D HN 0.169 nan 8.370 nan 0.000 0.460 71 N N 0.051 118.747 118.700 -0.006 0.000 2.272 71 N HA -0.183 4.557 4.740 0.000 0.000 0.185 71 N C 1.529 177.080 175.510 0.068 0.000 1.014 71 N CA 0.530 53.578 53.050 -0.004 0.000 0.870 71 N CB -0.446 38.030 38.487 -0.018 0.000 0.975 71 N HN 0.306 nan 8.380 nan 0.000 0.433 72 Y N 0.915 121.164 120.300 -0.084 0.000 2.421 72 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 72 Y C 1.141 177.071 175.900 0.049 0.000 1.136 72 Y CA 0.834 58.904 58.100 -0.050 0.000 1.255 72 Y CB 0.374 38.689 38.460 -0.241 0.000 0.991 72 Y HN -0.027 nan 8.280 nan 0.000 0.552 73 K N -0.558 119.954 120.400 0.186 0.000 2.374 73 K HA 0.062 4.382 4.320 0.000 0.000 0.196 73 K C 0.154 176.813 176.600 0.099 0.000 1.023 73 K CA 0.508 56.872 56.287 0.128 0.000 1.103 73 K CB 0.315 32.857 32.500 0.070 0.000 0.848 73 K HN 0.354 nan 8.250 nan 0.000 0.528 74 D N -0.106 120.351 120.400 0.095 0.000 2.327 74 D HA -0.017 4.623 4.640 0.000 0.000 0.205 74 D C 1.350 177.630 176.300 -0.033 0.000 0.989 74 D CA 0.477 54.472 54.000 -0.009 0.000 0.873 74 D CB -0.127 40.613 40.800 -0.100 0.000 0.955 74 D HN 0.169 nan 8.370 nan 0.000 0.515 75 Y N 1.484 121.746 120.300 -0.063 0.000 2.403 75 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 75 Y C 1.164 177.041 175.900 -0.040 0.000 1.143 75 Y CA 0.752 58.812 58.100 -0.067 0.000 1.257 75 Y CB 0.139 38.539 38.460 -0.100 0.000 0.984 75 Y HN 0.010 nan 8.280 nan 0.000 0.550 76 E N 0.832 121.103 120.200 0.118 0.000 2.947 76 E HA 0.166 4.516 4.350 0.000 0.000 0.229 76 E C -0.527 176.094 176.600 0.034 0.000 1.158 76 E CA -0.317 56.125 56.400 0.070 0.000 1.441 76 E CB 0.243 29.984 29.700 0.068 0.000 1.414 76 E HN 0.068 nan 8.360 nan 0.000 0.432 77 K N 0.771 121.180 120.400 0.015 0.000 5.504 77 K HA -0.174 4.146 4.320 0.000 0.000 0.578 77 K C -0.932 175.668 176.600 0.000 0.000 2.575 77 K CA 0.510 56.798 56.287 0.002 0.000 2.024 77 K CB 0.152 32.655 32.500 0.006 0.000 2.552 77 K HN 0.608 nan 8.250 nan 0.000 0.185 78 R N 0.396 120.892 120.500 -0.006 0.000 2.909 78 R HA 0.496 4.836 4.340 0.000 0.000 0.262 78 R C -1.014 175.283 176.300 -0.006 0.000 1.095 78 R CA -0.939 55.158 56.100 -0.005 0.000 0.965 78 R CB 1.365 31.660 30.300 -0.008 0.000 1.300 78 R HN 0.731 nan 8.270 nan 0.000 0.442 79 D N -0.808 119.588 120.400 -0.005 0.000 2.725 79 D HA 0.154 4.794 4.640 0.000 0.000 0.292 79 D C -1.622 174.675 176.300 -0.005 0.000 1.288 79 D CA -0.311 53.686 54.000 -0.006 0.000 0.784 79 D CB 2.587 43.385 40.800 -0.004 0.000 1.308 79 D HN 0.242 nan 8.370 nan 0.000 0.429 80 S N 0.420 116.117 115.700 -0.005 0.000 2.449 80 S HA 0.396 4.866 4.470 0.000 0.000 0.310 80 S C 0.091 174.689 174.600 -0.003 0.000 1.096 80 S CA -0.580 57.617 58.200 -0.004 0.000 1.095 80 S CB 1.261 64.458 63.200 -0.005 0.000 1.007 80 S HN 0.432 nan 8.310 nan 0.000 0.474 81 R N 0.000 120.498 120.500 -0.003 0.000 0.000 81 R HA 0.000 4.340 4.340 0.000 0.000 0.000 81 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 81 R CB 0.000 30.299 30.300 -0.001 0.000 0.000 81 R HN 0.000 nan 8.270 nan 0.000 0.000