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_Q DATA FIRST_RESID 45 DATA SEQUENCE MKNTEIWDNL LNGKISVDEA KRLFEDNYKD YEK 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 45 M HA 0.000 nan 4.480 nan 0.000 0.227 45 M C 0.000 176.551 176.300 0.418 0.000 1.140 45 M CA 0.000 55.549 55.300 0.414 0.000 0.988 45 M CB 0.000 32.824 32.600 0.374 0.000 1.302 46 K N 1.167 121.703 120.400 0.226 0.000 2.365 46 K HA 0.071 4.391 4.320 0.000 0.000 0.199 46 K C 1.166 177.786 176.600 0.034 0.000 1.045 46 K CA 1.320 57.658 56.287 0.086 0.000 0.962 46 K CB 0.008 32.546 32.500 0.063 0.000 0.759 46 K HN 0.286 nan 8.250 nan 0.000 0.469 47 N N -0.854 117.863 118.700 0.028 0.000 2.028 47 N HA -0.169 4.571 4.740 0.000 0.000 0.194 47 N C 1.661 177.137 175.510 -0.057 0.000 1.050 47 N CA 1.796 54.812 53.050 -0.057 0.000 0.848 47 N CB -0.165 38.262 38.487 -0.101 0.000 1.038 47 N HN 0.019 nan 8.380 nan 0.000 0.423 48 T N 0.064 114.626 114.554 0.013 0.000 2.915 48 T HA -0.121 4.229 4.350 0.000 0.000 0.269 48 T C 1.583 176.341 174.700 0.096 0.000 1.071 48 T CA 1.074 63.215 62.100 0.068 0.000 1.132 48 T CB -0.196 68.739 68.868 0.112 0.000 0.878 48 T HN 0.241 nan 8.240 nan 0.000 0.479 49 E N -0.284 119.934 120.200 0.029 0.000 2.208 49 E HA -0.003 4.347 4.350 0.000 0.000 0.193 49 E C 1.955 178.558 176.600 0.006 0.000 0.988 49 E CA 0.691 57.051 56.400 -0.067 0.000 0.828 49 E CB -0.091 29.430 29.700 -0.298 0.000 0.763 49 E HN 0.596 nan 8.360 nan 0.000 0.478 50 I N -0.477 120.127 120.570 0.057 0.000 2.617 50 I HA -0.163 4.007 4.170 0.000 0.000 0.256 50 I C 1.389 177.671 176.117 0.274 0.000 1.167 50 I CA 0.345 61.717 61.300 0.121 0.000 1.469 50 I CB -0.091 37.972 38.000 0.105 0.000 1.098 50 I HN 0.267 nan 8.210 nan 0.000 0.436 51 W N 1.406 122.701 121.300 -0.007 0.000 2.770 51 W HA -0.067 4.593 4.660 0.000 0.000 0.256 51 W C 2.122 178.639 176.519 -0.003 0.000 1.291 51 W CA 0.559 57.904 57.345 -0.001 0.000 1.396 51 W CB -0.566 28.898 29.460 0.008 0.000 1.114 51 W HN 0.224 nan 8.180 nan 0.000 0.637 52 D N 0.256 120.759 120.400 0.172 0.000 2.144 52 D HA -0.205 4.435 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 1.571 55.617 54.000 0.077 0.000 0.834 52 D CB -0.278 40.551 40.800 0.047 0.000 0.955 52 D HN -0.030 nan 8.370 nan 0.000 0.465 53 N N -0.519 118.201 118.700 0.035 0.000 2.515 53 N HA 0.063 4.803 4.740 0.000 0.000 0.185 53 N C 1.200 176.695 175.510 -0.024 0.000 1.109 53 N CA 0.150 53.204 53.050 0.006 0.000 0.903 53 N CB -0.040 38.456 38.487 0.015 0.000 0.969 53 N HN 0.289 nan 8.380 nan 0.000 0.450 54 L N -0.574 120.614 121.223 -0.059 0.000 2.610 54 L HA 0.058 4.398 4.340 0.000 0.000 0.232 54 L C 0.560 177.362 176.870 -0.113 0.000 1.149 54 L CA 0.351 55.108 54.840 -0.139 0.000 0.872 54 L CB 0.118 41.982 42.059 -0.325 0.000 0.992 54 L HN 0.141 nan 8.230 nan 0.000 0.447 55 L N -1.570 119.614 121.223 -0.065 0.000 3.635 55 L HA 0.241 4.581 4.340 0.000 0.000 0.185 55 L C 0.860 177.714 176.870 -0.028 0.000 1.293 55 L CA 0.559 55.371 54.840 -0.046 0.000 1.200 55 L CB -0.346 41.696 42.059 -0.028 0.000 1.655 55 L HN 0.159 nan 8.230 nan 0.000 0.762 56 N N -2.239 116.452 118.700 -0.014 0.000 2.820 56 N HA 0.455 5.195 4.740 0.000 0.000 0.279 56 N C 0.507 176.014 175.510 -0.005 0.000 1.415 56 N CA 0.335 53.379 53.050 -0.010 0.000 1.471 56 N CB 0.252 38.734 38.487 -0.008 0.000 0.822 56 N HN 0.310 nan 8.380 nan 0.000 1.151 57 G N -0.703 108.097 108.800 0.000 0.000 2.148 57 G HA2 -0.035 3.925 3.960 0.000 0.000 0.120 57 G HA3 -0.035 3.925 3.960 0.000 0.000 0.120 57 G C -1.146 173.755 174.900 0.002 0.000 1.034 57 G CA -0.394 44.706 45.100 0.001 0.000 0.710 57 G HN 0.287 nan 8.290 nan 0.000 0.495 58 K N 0.011 120.413 120.400 0.003 0.000 2.578 58 K HA 0.714 5.034 4.320 0.000 0.000 0.250 58 K C 1.111 177.715 176.600 0.006 0.000 0.955 58 K CA -0.344 55.945 56.287 0.004 0.000 0.825 58 K CB 1.683 34.183 32.500 0.001 0.000 1.151 58 K HN 0.465 nan 8.250 nan 0.000 0.432 59 I N 0.390 120.965 120.570 0.009 0.000 4.452 59 I HA -0.452 3.718 4.170 0.000 0.000 0.059 59 I C 1.412 177.539 176.117 0.016 0.000 0.601 59 I CA 1.907 63.213 61.300 0.011 0.000 1.039 59 I CB -1.229 36.776 38.000 0.008 0.000 0.930 59 I HN 0.637 nan 8.210 nan 0.000 0.165 60 S N 0.635 116.345 115.700 0.017 0.000 2.593 60 S HA 0.155 4.625 4.470 0.000 0.000 0.217 60 S C 1.429 176.047 174.600 0.029 0.000 0.966 60 S CA 0.774 58.988 58.200 0.024 0.000 0.914 60 S CB 0.591 63.806 63.200 0.024 0.000 0.776 60 S HN 0.384 nan 8.310 nan 0.000 0.523 61 V N 1.981 121.909 119.914 0.023 0.000 2.970 61 V HA -0.036 4.084 4.120 0.000 0.000 0.260 61 V C 1.190 177.303 176.094 0.032 0.000 1.100 61 V CA 1.811 64.125 62.300 0.024 0.000 1.122 61 V CB -0.402 31.429 31.823 0.013 0.000 0.721 61 V HN 0.537 nan 8.190 nan 0.000 0.483 62 D N -0.596 119.822 120.400 0.030 0.000 2.349 62 D HA -0.024 4.616 4.640 0.000 0.000 0.215 62 D C 1.554 177.880 176.300 0.042 0.000 1.016 62 D CA 0.573 54.593 54.000 0.033 0.000 0.870 62 D CB 0.592 41.407 40.800 0.025 0.000 0.917 62 D HN 0.621 nan 8.370 nan 0.000 0.524 63 E N 0.645 120.873 120.200 0.047 0.000 2.419 63 E HA 0.205 4.555 4.350 0.000 0.000 0.197 63 E C 2.030 178.675 176.600 0.076 0.000 0.920 63 E CA 0.238 56.670 56.400 0.055 0.000 1.085 63 E CB -0.032 29.696 29.700 0.046 0.000 1.084 63 E HN 0.030 nan 8.360 nan 0.000 0.490 64 A N 1.975 124.839 122.820 0.074 0.000 1.940 64 A HA -0.250 4.071 4.320 0.000 0.000 0.219 64 A C 1.944 179.606 177.584 0.130 0.000 1.176 64 A CA 1.713 53.805 52.037 0.093 0.000 0.631 64 A CB -0.394 18.646 19.000 0.066 0.000 0.814 64 A HN 0.019 nan 8.150 nan 0.000 0.446 65 K N -1.158 119.310 120.400 0.114 0.000 2.103 65 K HA -0.088 4.232 4.320 0.000 0.000 0.204 65 K C 2.387 179.120 176.600 0.222 0.000 1.052 65 K CA 1.250 57.639 56.287 0.170 0.000 0.945 65 K CB -0.123 32.440 32.500 0.106 0.000 0.722 65 K HN 0.481 nan 8.250 nan 0.000 0.443 66 R N 0.930 121.513 120.500 0.138 0.000 2.073 66 R HA -0.080 4.261 4.340 0.000 0.000 0.229 66 R C 2.167 178.533 176.300 0.109 0.000 1.120 66 R CA 0.865 57.028 56.100 0.105 0.000 0.967 66 R CB -0.152 30.189 30.300 0.068 0.000 0.862 66 R HN 0.014 nan 8.270 nan 0.000 0.436 67 L N 0.186 121.483 121.223 0.123 0.000 2.012 67 L HA -0.205 4.135 4.340 0.000 0.000 0.210 67 L C 2.251 179.217 176.870 0.159 0.000 1.073 67 L CA 1.802 56.714 54.840 0.121 0.000 0.748 67 L CB -0.674 41.457 42.059 0.120 0.000 0.891 67 L HN 0.207 nan 8.230 nan 0.000 0.431 68 F N 0.673 120.664 119.950 0.069 0.000 2.095 68 F HA -0.243 4.285 4.527 0.000 0.000 0.298 68 F C 2.380 178.258 175.800 0.130 0.000 1.104 68 F CA 1.700 59.756 58.000 0.093 0.000 1.232 68 F CB -0.197 38.855 39.000 0.087 0.000 0.987 68 F HN 0.031 nan 8.300 nan 0.000 0.475 69 E N 0.628 120.814 120.200 -0.023 0.000 2.265 69 E HA -0.163 4.187 4.350 0.000 0.000 0.196 69 E C 1.876 178.443 176.600 -0.056 0.000 0.996 69 E CA 1.268 57.597 56.400 -0.119 0.000 0.832 69 E CB -0.473 29.228 29.700 0.001 0.000 0.756 69 E HN 0.493 nan 8.360 nan 0.000 0.491 70 D N -0.100 120.295 120.400 -0.009 0.000 2.084 70 D HA -0.102 4.538 4.640 0.000 0.000 0.196 70 D C 1.411 177.721 176.300 0.016 0.000 0.985 70 D CA 0.943 54.951 54.000 0.013 0.000 0.826 70 D CB -0.376 40.438 40.800 0.024 0.000 0.978 70 D HN 0.168 nan 8.370 nan 0.000 0.456 71 N N 0.060 118.757 118.700 -0.006 0.000 2.258 71 N HA -0.184 4.556 4.740 0.000 0.000 0.187 71 N C 1.540 177.092 175.510 0.070 0.000 1.012 71 N CA 0.533 53.582 53.050 -0.002 0.000 0.870 71 N CB -0.462 38.016 38.487 -0.015 0.000 0.977 71 N HN 0.304 nan 8.380 nan 0.000 0.434 72 Y N 0.919 121.167 120.300 -0.086 0.000 2.497 72 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 72 Y C 1.136 177.062 175.900 0.045 0.000 1.137 72 Y CA 0.847 58.913 58.100 -0.056 0.000 1.285 72 Y CB 0.367 38.680 38.460 -0.245 0.000 0.991 72 Y HN -0.025 nan 8.280 nan 0.000 0.556 73 K N -0.555 119.955 120.400 0.184 0.000 2.374 73 K HA 0.062 4.382 4.320 0.000 0.000 0.196 73 K C 0.137 176.797 176.600 0.100 0.000 1.023 73 K CA 0.504 56.868 56.287 0.128 0.000 1.103 73 K CB 0.321 32.863 32.500 0.069 0.000 0.848 73 K HN 0.356 nan 8.250 nan 0.000 0.528 74 D N -0.160 120.298 120.400 0.098 0.000 2.327 74 D HA -0.013 4.627 4.640 0.000 0.000 0.205 74 D C 1.355 177.637 176.300 -0.030 0.000 0.989 74 D CA 0.453 54.449 54.000 -0.006 0.000 0.873 74 D CB -0.114 40.629 40.800 -0.096 0.000 0.955 74 D HN 0.168 nan 8.370 nan 0.000 0.515 75 Y N 1.485 121.748 120.300 -0.062 0.000 2.403 75 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 75 Y C 1.359 177.236 175.900 -0.039 0.000 1.143 75 Y CA 0.805 58.865 58.100 -0.066 0.000 1.257 75 Y CB 0.184 38.585 38.460 -0.098 0.000 0.984 75 Y HN 0.015 nan 8.280 nan 0.000 0.550 76 E N 0.109 120.382 120.200 0.122 0.000 2.939 76 E HA 0.457 4.807 4.350 0.000 0.000 0.215 76 E C -0.018 176.604 176.600 0.036 0.000 1.025 76 E CA 0.077 56.520 56.400 0.071 0.000 1.259 76 E CB -0.052 29.689 29.700 0.069 0.000 1.228 76 E HN 0.295 nan 8.360 nan 0.000 0.443 77 K N 0.000 120.411 120.400 0.018 0.000 2.780 77 K HA 0.000 4.320 4.320 0.000 0.000 0.191 77 K CA 0.000 nan 56.287 nan 0.000 0.838 77 K CB 0.000 nan 32.500 nan 0.000 1.064 77 K HN 0.000 nan 8.250 nan 0.000 0.543