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 1w2b_1_5 DATA FIRST_RESID 25 DATA SEQUENCE ETAVKSELVN VAKKVRIDGF RKGKVPMNIV AQRYG 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.598 176.600 -0.003 0.000 1.382 25 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 25 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 26 T N 0.209 114.761 114.554 -0.003 0.000 2.892 26 T HA 0.721 5.071 4.350 0.000 0.000 0.311 26 T C 0.256 174.955 174.700 -0.002 0.000 1.033 26 T CA -0.041 62.057 62.100 -0.003 0.000 0.991 26 T CB 1.606 70.471 68.868 -0.004 0.000 0.981 26 T HN 0.177 nan 8.240 nan 0.000 0.457 27 A N 2.224 125.043 122.820 -0.002 0.000 2.308 27 A HA 0.458 4.778 4.320 0.000 0.000 0.217 27 A C 1.421 179.004 177.584 -0.001 0.000 1.216 27 A CA -0.014 52.022 52.037 -0.001 0.000 0.864 27 A CB 0.004 19.003 19.000 -0.001 0.000 0.902 27 A HN 0.649 nan 8.150 nan 0.000 0.499 28 V N -1.366 118.547 119.914 -0.002 0.000 3.612 28 V HA 0.173 4.293 4.120 0.000 0.000 0.268 28 V C 1.302 177.395 176.094 -0.002 0.000 1.365 28 V CA 0.862 63.160 62.300 -0.002 0.000 1.044 28 V CB 0.100 31.920 31.823 -0.004 0.000 0.820 28 V HN 0.449 nan 8.190 nan 0.000 0.444 29 K N 0.042 120.440 120.400 -0.003 0.000 2.553 29 K HA 0.140 4.460 4.320 0.000 0.000 0.205 29 K C 1.730 178.329 176.600 -0.003 0.000 1.168 29 K CA 0.707 56.992 56.287 -0.003 0.000 1.043 29 K CB 0.862 33.358 32.500 -0.006 0.000 0.967 29 K HN 0.437 nan 8.250 nan 0.000 0.585 30 S N 1.438 117.137 115.700 -0.002 0.000 2.447 30 S HA -0.140 4.330 4.470 0.000 0.000 0.233 30 S C 1.524 176.124 174.600 -0.000 0.000 1.006 30 S CA 0.953 59.152 58.200 -0.002 0.000 0.957 30 S CB -0.134 63.066 63.200 -0.001 0.000 0.773 30 S HN 0.340 nan 8.310 nan 0.000 0.507 31 E N 0.552 120.753 120.200 0.002 0.000 2.479 31 E HA 0.146 4.496 4.350 0.000 0.000 0.193 31 E C 1.269 177.872 176.600 0.005 0.000 1.049 31 E CA -0.034 56.368 56.400 0.004 0.000 0.870 31 E CB -0.084 29.620 29.700 0.007 0.000 0.944 31 E HN 0.445 nan 8.360 nan 0.000 0.492 32 L N 0.258 121.482 121.223 0.002 0.000 2.577 32 L HA 0.132 4.472 4.340 0.000 0.000 0.225 32 L C 2.298 179.165 176.870 -0.006 0.000 1.053 32 L CA 0.396 55.236 54.840 0.001 0.000 0.866 32 L CB -0.405 41.654 42.059 -0.000 0.000 1.132 32 L HN -0.028 nan 8.230 nan 0.000 0.486 33 V N 0.233 120.143 119.914 -0.007 0.000 2.270 33 V HA -0.137 3.983 4.120 0.000 0.000 0.245 33 V C 1.273 177.362 176.094 -0.008 0.000 1.043 33 V CA 1.140 63.434 62.300 -0.010 0.000 1.014 33 V CB -0.483 31.335 31.823 -0.008 0.000 0.645 33 V HN 0.438 nan 8.190 nan 0.000 0.447 34 N N 0.404 119.101 118.700 -0.005 0.000 3.105 34 N HA 0.088 4.828 4.740 0.000 0.000 0.309 34 N C 0.399 175.908 175.510 -0.003 0.000 1.291 34 N CA 0.264 53.312 53.050 -0.003 0.000 1.153 34 N CB 1.068 39.554 38.487 -0.001 0.000 1.447 34 N HN 0.343 nan 8.380 nan 0.000 0.555 35 V N -0.786 119.125 119.914 -0.005 0.000 3.177 35 V HA 0.080 4.200 4.120 0.000 0.000 0.220 35 V C 2.016 178.106 176.094 -0.008 0.000 1.395 35 V CA 0.519 62.817 62.300 -0.004 0.000 1.317 35 V CB -0.405 31.416 31.823 -0.003 0.000 1.148 35 V HN 0.255 nan 8.190 nan 0.000 0.499 36 A N 0.232 123.044 122.820 -0.014 0.000 2.042 36 A HA -0.279 4.041 4.320 0.000 0.000 0.222 36 A C 2.032 179.610 177.584 -0.009 0.000 1.167 36 A CA 2.215 54.239 52.037 -0.021 0.000 0.649 36 A CB -0.471 18.512 19.000 -0.029 0.000 0.809 36 A HN 0.505 nan 8.150 nan 0.000 0.457 37 K N -1.110 119.288 120.400 -0.004 0.000 2.432 37 K HA -0.001 4.319 4.320 0.000 0.000 0.196 37 K C -0.164 176.439 176.600 0.005 0.000 1.038 37 K CA 0.651 56.939 56.287 0.002 0.000 0.986 37 K CB 0.184 32.685 32.500 0.002 0.000 0.782 37 K HN 0.223 nan 8.250 nan 0.000 0.485 38 K N 0.698 121.100 120.400 0.003 0.000 3.350 38 K HA 0.090 4.410 4.320 0.000 0.000 0.181 38 K C 0.507 177.110 176.600 0.005 0.000 1.064 38 K CA 0.108 56.399 56.287 0.005 0.000 0.839 38 K CB 1.057 33.559 32.500 0.003 0.000 0.819 38 K HN -0.070 nan 8.250 nan 0.000 0.523 39 V N -1.354 118.565 119.914 0.008 0.000 3.048 39 V HA 0.126 4.246 4.120 0.000 0.000 0.241 39 V C 0.809 176.915 176.094 0.020 0.000 1.129 39 V CA -0.024 62.281 62.300 0.008 0.000 1.128 39 V CB -0.431 31.391 31.823 -0.001 0.000 0.849 39 V HN 0.610 nan 8.190 nan 0.000 0.475 40 R N 2.487 123.007 120.500 0.033 0.000 2.939 40 R HA -0.229 4.111 4.340 0.000 0.000 0.255 40 R C -0.344 175.991 176.300 0.059 0.000 0.882 40 R CA 1.150 57.279 56.100 0.048 0.000 0.658 40 R CB -2.752 27.567 30.300 0.032 0.000 1.447 40 R HN 0.935 nan 8.270 nan 0.000 0.506 41 I N -1.535 119.088 120.570 0.090 0.000 2.566 41 I HA 0.415 4.585 4.170 0.000 0.000 0.303 41 I C 0.105 176.319 176.117 0.163 0.000 0.983 41 I CA -0.826 60.537 61.300 0.106 0.000 1.235 41 I CB 0.994 39.045 38.000 0.086 0.000 1.386 41 I HN 0.045 nan 8.210 nan 0.000 0.494 42 D N 4.338 124.816 120.400 0.129 0.000 2.531 42 D HA 0.125 4.765 4.640 0.000 0.000 0.239 42 D C 1.196 177.581 176.300 0.142 0.000 1.144 42 D CA 1.789 55.852 54.000 0.106 0.000 0.869 42 D CB 0.968 41.813 40.800 0.075 0.000 1.160 42 D HN 1.077 nan 8.370 nan 0.000 0.484 43 G N 2.022 110.827 108.800 0.009 0.000 2.241 43 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 43 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 43 G C 0.077 174.671 174.900 -0.510 0.000 0.998 43 G CA -0.300 44.665 45.100 -0.226 0.000 0.621 43 G HN 0.436 nan 8.290 nan 0.000 0.519 44 F N 0.947 120.899 119.950 0.003 0.000 2.507 44 F HA 0.647 5.174 4.527 0.000 0.000 0.325 44 F C 0.582 176.384 175.800 0.003 0.000 1.116 44 F CA -1.007 56.995 58.000 0.003 0.000 0.930 44 F CB 1.606 40.609 39.000 0.004 0.000 1.146 44 F HN 0.107 nan 8.300 nan 0.000 0.447 45 R N 3.256 123.845 120.500 0.148 0.000 2.442 45 R HA 0.118 4.458 4.340 0.000 0.000 0.291 45 R C 0.119 176.480 176.300 0.102 0.000 1.069 45 R CA -0.640 55.514 56.100 0.090 0.000 1.022 45 R CB 0.511 30.842 30.300 0.052 0.000 0.976 45 R HN 0.448 nan 8.270 nan 0.000 0.443 46 K N 2.964 123.405 120.400 0.069 0.000 2.427 46 K HA -0.198 4.122 4.320 0.000 0.000 0.262 46 K C 0.842 177.469 176.600 0.046 0.000 1.094 46 K CA 1.665 57.982 56.287 0.051 0.000 1.184 46 K CB -0.237 32.283 32.500 0.033 0.000 0.796 46 K HN 1.012 nan 8.250 nan 0.000 0.491 47 G N 3.555 112.378 108.800 0.038 0.000 2.245 47 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 47 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 47 G C 0.168 175.087 174.900 0.032 0.000 0.985 47 G CA 0.360 45.476 45.100 0.025 0.000 0.625 47 G HN 0.508 nan 8.290 nan 0.000 0.536 48 K N 0.892 121.332 120.400 0.066 0.000 3.127 48 K HA 0.555 4.875 4.320 0.000 0.000 0.236 48 K C -0.071 176.603 176.600 0.125 0.000 1.271 48 K CA -0.135 56.206 56.287 0.089 0.000 1.224 48 K CB 1.053 33.618 32.500 0.109 0.000 1.482 48 K HN 0.321 nan 8.250 nan 0.000 0.435 49 V N 1.655 121.566 119.914 -0.004 0.000 2.495 49 V HA 0.316 4.436 4.120 0.000 0.000 0.298 49 V C -2.333 173.628 176.094 -0.220 0.000 1.031 49 V CA -2.243 59.926 62.300 -0.219 0.000 0.871 49 V CB 1.807 33.467 31.823 -0.272 0.000 0.988 49 V HN 0.184 nan 8.190 nan 0.000 0.432 50 P HA 0.197 nan 4.420 nan 0.000 0.267 50 P C 0.872 178.071 177.300 -0.168 0.000 1.205 50 P CA -0.062 62.936 63.100 -0.169 0.000 0.765 50 P CB 0.573 32.185 31.700 -0.147 0.000 0.828 51 M N 3.118 122.658 119.600 -0.100 0.000 2.202 51 M HA -0.207 4.273 4.480 0.000 0.000 0.262 51 M C 0.905 177.158 176.300 -0.077 0.000 1.063 51 M CA 1.734 56.986 55.300 -0.081 0.000 1.097 51 M CB -0.075 32.495 32.600 -0.050 0.000 1.382 51 M HN 0.246 nan 8.290 nan 0.000 0.413 52 N N 0.143 118.800 118.700 -0.072 0.000 2.461 52 N HA 0.035 4.775 4.740 0.000 0.000 0.188 52 N C 1.007 176.474 175.510 -0.072 0.000 1.134 52 N CA 0.488 53.504 53.050 -0.057 0.000 0.878 52 N CB 0.097 38.561 38.487 -0.038 0.000 0.972 52 N HN 0.383 nan 8.380 nan 0.000 0.456 53 I N -0.130 120.366 120.570 -0.124 0.000 3.462 53 I HA 0.023 4.193 4.170 0.000 0.000 0.290 53 I C 1.127 177.162 176.117 -0.138 0.000 1.236 53 I CA 0.578 61.785 61.300 -0.155 0.000 1.418 53 I CB -0.067 37.736 38.000 -0.329 0.000 1.102 53 I HN -0.201 nan 8.210 nan 0.000 0.441 54 V N 1.732 121.566 119.914 -0.132 0.000 3.490 54 V HA 0.166 4.286 4.120 0.000 0.000 0.315 54 V C 2.079 178.146 176.094 -0.045 0.000 1.284 54 V CA 0.595 62.843 62.300 -0.087 0.000 1.233 54 V CB -0.784 30.989 31.823 -0.084 0.000 1.101 54 V HN 0.310 nan 8.190 nan 0.000 0.425 55 A N 0.563 123.356 122.820 -0.044 0.000 2.248 55 A HA -0.019 4.301 4.320 0.000 0.000 0.210 55 A C 1.269 178.846 177.584 -0.011 0.000 1.174 55 A CA 0.125 52.146 52.037 -0.027 0.000 0.750 55 A CB -0.428 18.555 19.000 -0.029 0.000 0.780 55 A HN 0.762 nan 8.150 nan 0.000 0.478 56 Q N 0.327 120.129 119.800 0.004 0.000 2.296 56 Q HA 0.500 4.840 4.340 0.000 0.000 0.262 56 Q C -0.158 175.878 176.000 0.061 0.000 0.981 56 Q CA -0.141 55.686 55.803 0.041 0.000 0.905 56 Q CB 0.636 29.414 28.738 0.068 0.000 1.186 56 Q HN 0.449 nan 8.270 nan 0.000 0.399 57 R N 2.451 122.977 120.500 0.044 0.000 2.725 57 R HA 0.520 4.860 4.340 0.000 0.000 0.277 57 R C -1.441 174.848 176.300 -0.019 0.000 0.987 57 R CA -0.445 55.683 56.100 0.047 0.000 0.901 57 R CB 1.110 31.404 30.300 -0.011 0.000 1.207 57 R HN 0.732 nan 8.270 nan 0.000 0.463 58 Y N 1.125 121.421 120.300 -0.008 0.000 3.345 58 Y HA 0.585 5.135 4.550 0.000 0.000 0.279 58 Y C 0.779 176.675 175.900 -0.005 0.000 1.980 58 Y CA 0.315 58.411 58.100 -0.006 0.000 0.912 58 Y CB 0.512 38.969 38.460 -0.004 0.000 1.460 58 Y HN 0.934 nan 8.280 nan 0.000 0.605 59 G N 0.000 108.930 108.800 0.217 0.000 0.000 59 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 59 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 59 G CA 0.000 45.162 45.100 0.104 0.000 0.000 59 G HN 0.000 nan 8.290 nan 0.000 0.000