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 2q8v_1_A DATA FIRST_RESID 8 DATA SEQUENCE LNVDLSFEQE FQMRVMEEQV SAMSLQEARE LLLQASRLLM MKDNVIRSLV DATA SEQUENCE KRA 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.875 176.870 0.009 0.000 1.165 8 L CA 0.000 54.844 54.840 0.007 0.000 0.813 8 L CB 0.000 42.063 42.059 0.007 0.000 0.961 9 N N 0.563 119.270 118.700 0.010 0.000 2.488 9 N HA 0.392 5.128 4.740 -0.007 0.000 0.274 9 N C 0.093 175.611 175.510 0.014 0.000 1.111 9 N CA -0.137 52.920 53.050 0.013 0.000 0.974 9 N CB 2.771 41.267 38.487 0.015 0.000 1.089 9 N HN 0.418 nan 8.380 nan 0.000 0.465 10 V N 0.433 120.356 119.914 0.015 0.000 3.305 10 V HA 0.019 4.135 4.120 -0.007 0.000 0.247 10 V C -0.017 176.087 176.094 0.017 0.000 1.426 10 V CA 0.156 62.465 62.300 0.014 0.000 1.162 10 V CB 0.235 32.065 31.823 0.011 0.000 0.961 10 V HN 0.484 nan 8.190 nan 0.000 0.449 11 D N 1.315 121.728 120.400 0.021 0.000 2.423 11 D HA 0.266 4.902 4.640 -0.007 0.000 0.238 11 D C -0.113 176.207 176.300 0.034 0.000 1.142 11 D CA 0.073 54.089 54.000 0.027 0.000 0.884 11 D CB 1.036 41.854 40.800 0.030 0.000 1.199 11 D HN -0.074 nan 8.370 nan 0.000 0.438 12 L N 1.184 122.429 121.223 0.036 0.000 2.473 12 L HA 0.009 4.345 4.340 -0.007 0.000 0.268 12 L C 1.772 178.686 176.870 0.073 0.000 1.215 12 L CA 0.529 55.396 54.840 0.046 0.000 0.823 12 L CB 0.577 42.657 42.059 0.035 0.000 1.099 12 L HN 0.481 nan 8.230 nan 0.000 0.483 13 S N 1.560 117.315 115.700 0.093 0.000 2.517 13 S HA 0.172 4.638 4.470 -0.007 0.000 0.214 13 S C 0.393 175.144 174.600 0.251 0.000 0.991 13 S CA -0.253 58.025 58.200 0.131 0.000 0.906 13 S CB -0.539 62.725 63.200 0.107 0.000 0.789 13 S HN 0.496 nan 8.310 nan 0.000 0.513 14 F N 2.934 122.912 119.950 0.047 0.000 2.145 14 F HA -0.237 4.288 4.527 -0.004 0.000 0.458 14 F C 0.633 176.473 175.800 0.067 0.000 1.218 14 F CA 0.680 58.715 58.000 0.058 0.000 1.489 14 F CB -1.068 37.952 39.000 0.033 0.000 2.341 14 F HN 0.649 nan 8.300 nan 0.000 0.736 15 E N 1.185 121.313 120.200 -0.120 0.000 4.151 15 E HA -0.311 4.035 4.350 -0.007 0.000 0.157 15 E C 0.596 177.266 176.600 0.116 0.000 0.800 15 E CA 1.012 57.463 56.400 0.085 0.000 2.740 15 E CB -1.429 28.361 29.700 0.150 0.000 1.477 15 E HN 0.752 nan 8.360 nan 0.000 0.665 16 Q N 0.647 120.496 119.800 0.081 0.000 2.212 16 Q HA 0.027 4.362 4.340 -0.007 0.000 0.199 16 Q C 1.819 177.825 176.000 0.010 0.000 0.950 16 Q CA 1.396 57.225 55.803 0.044 0.000 0.863 16 Q CB 0.128 28.891 28.738 0.042 0.000 0.944 16 Q HN 0.296 nan 8.270 nan 0.000 0.465 17 E N 0.469 120.675 120.200 0.009 0.000 2.107 17 E HA -0.154 4.192 4.350 -0.007 0.000 0.191 17 E C 1.383 177.950 176.600 -0.054 0.000 0.982 17 E CA 0.705 57.092 56.400 -0.022 0.000 0.809 17 E CB -0.140 29.560 29.700 -0.001 0.000 0.756 17 E HN 0.286 nan 8.360 nan 0.000 0.459 18 F N 1.251 121.053 119.950 -0.246 0.000 2.134 18 F HA -0.169 4.356 4.527 -0.003 0.000 0.299 18 F C 2.046 177.771 175.800 -0.125 0.000 1.097 18 F CA 1.736 59.599 58.000 -0.228 0.000 1.264 18 F CB -0.351 38.475 39.000 -0.290 0.000 1.001 18 F HN 0.037 nan 8.300 nan 0.000 0.479 19 Q N -0.683 118.974 119.800 -0.238 0.000 2.170 19 Q HA -0.204 4.132 4.340 -0.007 0.000 0.203 19 Q C 2.151 177.992 176.000 -0.265 0.000 0.976 19 Q CA 1.571 57.189 55.803 -0.309 0.000 0.858 19 Q CB -0.162 28.514 28.738 -0.103 0.000 0.907 19 Q HN 0.381 nan 8.270 nan 0.000 0.433 20 M N -0.077 119.416 119.600 -0.178 0.000 2.229 20 M HA -0.118 4.358 4.480 -0.007 0.000 0.264 20 M C 1.774 177.976 176.300 -0.163 0.000 1.063 20 M CA 1.377 56.597 55.300 -0.134 0.000 1.114 20 M CB -0.523 32.029 32.600 -0.079 0.000 1.387 20 M HN 0.124 nan 8.290 nan 0.000 0.420 21 R N -0.227 120.141 120.500 -0.221 0.000 2.081 21 R HA -0.044 4.291 4.340 -0.007 0.000 0.235 21 R C 2.300 178.453 176.300 -0.246 0.000 1.131 21 R CA 1.140 57.116 56.100 -0.206 0.000 0.960 21 R CB -1.630 28.556 30.300 -0.191 0.000 0.856 21 R HN 0.288 nan 8.270 nan 0.000 0.436 22 V N 1.441 121.115 119.914 -0.400 0.000 2.295 22 V HA -0.235 3.880 4.120 -0.007 0.000 0.246 22 V C 2.580 178.559 176.094 -0.192 0.000 1.049 22 V CA 1.542 63.646 62.300 -0.327 0.000 1.024 22 V CB -0.476 31.078 31.823 -0.447 0.000 0.648 22 V HN 0.163 nan 8.190 nan 0.000 0.447 23 M N -0.266 119.229 119.600 -0.175 0.000 2.108 23 M HA -0.192 4.284 4.480 -0.007 0.000 0.261 23 M C 2.158 178.406 176.300 -0.087 0.000 1.066 23 M CA 1.723 56.956 55.300 -0.111 0.000 1.107 23 M CB -1.094 31.450 32.600 -0.093 0.000 1.356 23 M HN 0.463 nan 8.290 nan 0.000 0.406 24 E N -0.261 119.884 120.200 -0.092 0.000 2.033 24 E HA -0.233 4.112 4.350 -0.007 0.000 0.199 24 E C 1.919 178.483 176.600 -0.060 0.000 1.011 24 E CA 1.779 58.139 56.400 -0.068 0.000 0.815 24 E CB -0.152 29.509 29.700 -0.066 0.000 0.755 24 E HN 0.573 nan 8.360 nan 0.000 0.451 25 E N 0.567 120.725 120.200 -0.071 0.000 2.058 25 E HA -0.250 4.096 4.350 -0.007 0.000 0.194 25 E C 2.256 178.827 176.600 -0.048 0.000 0.997 25 E CA 1.265 57.631 56.400 -0.055 0.000 0.801 25 E CB -0.077 29.586 29.700 -0.060 0.000 0.746 25 E HN 0.291 nan 8.360 nan 0.000 0.450 26 Q N 0.192 119.958 119.800 -0.058 0.000 2.084 26 Q HA -0.146 4.190 4.340 -0.007 0.000 0.202 26 Q C 2.362 178.340 176.000 -0.037 0.000 0.978 26 Q CA 1.374 57.149 55.803 -0.046 0.000 0.844 26 Q CB -0.025 28.682 28.738 -0.052 0.000 0.898 26 Q HN 0.162 nan 8.270 nan 0.000 0.426 27 V N 1.047 120.937 119.914 -0.040 0.000 2.515 27 V HA -0.208 3.907 4.120 -0.007 0.000 0.250 27 V C 2.362 178.440 176.094 -0.026 0.000 1.058 27 V CA 1.809 64.090 62.300 -0.032 0.000 1.064 27 V CB -0.545 31.258 31.823 -0.033 0.000 0.675 27 V HN 0.463 nan 8.190 nan 0.000 0.461 28 S N 0.817 116.500 115.700 -0.028 0.000 2.507 28 S HA 0.018 4.484 4.470 -0.007 0.000 0.235 28 S C 1.765 176.354 174.600 -0.019 0.000 0.988 28 S CA 1.013 59.200 58.200 -0.022 0.000 0.944 28 S CB -0.182 63.005 63.200 -0.023 0.000 0.762 28 S HN 0.541 nan 8.310 nan 0.000 0.526 29 A N 0.601 123.409 122.820 -0.020 0.000 2.238 29 A HA 0.506 4.822 4.320 -0.007 0.000 0.210 29 A C 0.926 178.501 177.584 -0.015 0.000 1.179 29 A CA -0.277 51.750 52.037 -0.016 0.000 0.827 29 A CB -0.361 18.629 19.000 -0.017 0.000 0.856 29 A HN 0.575 nan 8.150 nan 0.000 0.488 30 M N 1.557 121.147 119.600 -0.016 0.000 2.233 30 M HA 0.171 4.647 4.480 -0.007 0.000 0.350 30 M C 0.896 177.189 176.300 -0.012 0.000 1.176 30 M CA -0.244 55.048 55.300 -0.014 0.000 1.150 30 M CB 1.137 33.728 32.600 -0.016 0.000 1.530 30 M HN 0.427 nan 8.290 nan 0.000 0.459 31 S N 2.403 118.097 115.700 -0.010 0.000 2.584 31 S HA 0.080 4.546 4.470 -0.007 0.000 0.270 31 S C 0.831 175.426 174.600 -0.009 0.000 1.346 31 S CA -0.779 57.416 58.200 -0.009 0.000 1.018 31 S CB 0.733 63.929 63.200 -0.008 0.000 0.899 31 S HN 0.752 nan 8.310 nan 0.000 0.542 32 L N 1.460 122.678 121.223 -0.008 0.000 2.013 32 L HA -0.156 4.180 4.340 -0.007 0.000 0.212 32 L C 2.819 179.684 176.870 -0.007 0.000 1.073 32 L CA 2.406 57.241 54.840 -0.007 0.000 0.753 32 L CB -1.142 40.913 42.059 -0.006 0.000 0.890 32 L HN 1.006 nan 8.230 nan 0.000 0.432 33 Q N -0.679 119.117 119.800 -0.007 0.000 2.096 33 Q HA -0.297 4.038 4.340 -0.007 0.000 0.204 33 Q C 2.259 178.254 176.000 -0.007 0.000 0.982 33 Q CA 2.262 58.061 55.803 -0.006 0.000 0.850 33 Q CB -0.200 28.534 28.738 -0.006 0.000 0.901 33 Q HN 0.766 nan 8.270 nan 0.000 0.422 34 E N -0.611 119.584 120.200 -0.008 0.000 2.072 34 E HA -0.157 4.188 4.350 -0.007 0.000 0.190 34 E C 1.859 178.453 176.600 -0.010 0.000 0.982 34 E CA 0.846 57.240 56.400 -0.009 0.000 0.803 34 E CB -0.129 29.565 29.700 -0.010 0.000 0.755 34 E HN 0.436 nan 8.360 nan 0.000 0.453 35 A N 1.354 124.167 122.820 -0.011 0.000 1.908 35 A HA -0.199 4.117 4.320 -0.007 0.000 0.218 35 A C 2.179 179.756 177.584 -0.010 0.000 1.181 35 A CA 1.531 53.561 52.037 -0.012 0.000 0.627 35 A CB -0.491 18.502 19.000 -0.012 0.000 0.818 35 A HN 0.177 nan 8.150 nan 0.000 0.445 36 R N -0.202 120.293 120.500 -0.009 0.000 2.081 36 R HA -0.161 4.174 4.340 -0.007 0.000 0.235 36 R C 2.302 178.598 176.300 -0.008 0.000 1.131 36 R CA 1.659 57.754 56.100 -0.008 0.000 0.960 36 R CB -0.320 29.976 30.300 -0.007 0.000 0.856 36 R HN 0.907 nan 8.270 nan 0.000 0.436 37 E N 0.196 120.392 120.200 -0.008 0.000 2.208 37 E HA -0.152 4.194 4.350 -0.007 0.000 0.193 37 E C 1.630 178.226 176.600 -0.008 0.000 0.988 37 E CA 0.732 57.128 56.400 -0.007 0.000 0.828 37 E CB -0.033 29.663 29.700 -0.007 0.000 0.763 37 E HN 0.120 nan 8.360 nan 0.000 0.478 38 L N 1.189 122.406 121.223 -0.010 0.000 2.131 38 L HA 0.013 4.348 4.340 -0.007 0.000 0.206 38 L C 2.328 179.191 176.870 -0.011 0.000 1.087 38 L CA 1.104 55.937 54.840 -0.011 0.000 0.767 38 L CB -0.673 41.378 42.059 -0.013 0.000 0.917 38 L HN 0.283 nan 8.230 nan 0.000 0.441 39 L N -1.281 119.936 121.223 -0.010 0.000 2.042 39 L HA -0.253 4.083 4.340 -0.007 0.000 0.210 39 L C 2.359 179.224 176.870 -0.008 0.000 1.076 39 L CA 1.404 56.238 54.840 -0.010 0.000 0.749 39 L CB -0.075 41.978 42.059 -0.009 0.000 0.893 39 L HN 0.272 nan 8.230 nan 0.000 0.432 40 L N -1.070 120.149 121.223 -0.007 0.000 2.072 40 L HA -0.226 4.110 4.340 -0.007 0.000 0.205 40 L C 2.608 179.475 176.870 -0.006 0.000 1.079 40 L CA 1.069 55.906 54.840 -0.006 0.000 0.752 40 L CB -0.408 41.647 42.059 -0.005 0.000 0.906 40 L HN 0.337 nan 8.230 nan 0.000 0.436 41 Q N -0.218 119.578 119.800 -0.006 0.000 2.061 41 Q HA -0.234 4.102 4.340 -0.007 0.000 0.204 41 Q C 2.407 178.403 176.000 -0.006 0.000 0.984 41 Q CA 1.863 57.662 55.803 -0.006 0.000 0.846 41 Q CB -0.268 28.465 28.738 -0.007 0.000 0.902 41 Q HN 0.561 nan 8.270 nan 0.000 0.421 42 A N 0.158 122.973 122.820 -0.008 0.000 1.933 42 A HA -0.183 4.133 4.320 -0.007 0.000 0.218 42 A C 2.247 179.827 177.584 -0.006 0.000 1.175 42 A CA 1.716 53.748 52.037 -0.008 0.000 0.628 42 A CB -0.507 18.487 19.000 -0.010 0.000 0.814 42 A HN 0.251 nan 8.150 nan 0.000 0.444 43 S N -0.968 114.729 115.700 -0.006 0.000 2.368 43 S HA -0.161 4.305 4.470 -0.007 0.000 0.225 43 S C 2.109 176.707 174.600 -0.004 0.000 1.030 43 S CA 1.405 59.602 58.200 -0.005 0.000 0.999 43 S CB -0.314 62.883 63.200 -0.005 0.000 0.844 43 S HN 0.697 nan 8.310 nan 0.000 0.459 44 R N 0.865 121.363 120.500 -0.004 0.000 2.075 44 R HA 0.059 4.395 4.340 -0.007 0.000 0.232 44 R C 2.267 178.565 176.300 -0.003 0.000 1.126 44 R CA 1.047 57.145 56.100 -0.003 0.000 0.963 44 R CB -0.392 29.906 30.300 -0.003 0.000 0.858 44 R HN 0.344 nan 8.270 nan 0.000 0.435 45 L N 0.854 122.075 121.223 -0.003 0.000 2.131 45 L HA -0.158 4.178 4.340 -0.007 0.000 0.210 45 L C 2.275 179.144 176.870 -0.002 0.000 1.092 45 L CA 0.972 55.810 54.840 -0.003 0.000 0.759 45 L CB -0.156 41.900 42.059 -0.004 0.000 0.903 45 L HN 0.358 nan 8.230 nan 0.000 0.435 46 L N -1.031 120.191 121.223 -0.003 0.000 2.017 46 L HA -0.287 4.049 4.340 -0.007 0.000 0.208 46 L C 2.631 179.501 176.870 -0.001 0.000 1.073 46 L CA 1.499 56.337 54.840 -0.002 0.000 0.745 46 L CB -0.326 41.732 42.059 -0.003 0.000 0.894 46 L HN 0.300 nan 8.230 nan 0.000 0.432 47 M N -1.413 118.187 119.600 -0.002 0.000 2.159 47 M HA -0.242 4.233 4.480 -0.007 0.000 0.263 47 M C 2.369 178.669 176.300 -0.001 0.000 1.063 47 M CA 1.767 57.067 55.300 -0.001 0.000 1.110 47 M CB -0.325 32.274 32.600 -0.001 0.000 1.374 47 M HN 0.262 nan 8.290 nan 0.000 0.411 48 M N -0.101 119.498 119.600 -0.001 0.000 2.159 48 M HA -0.202 4.274 4.480 -0.007 0.000 0.263 48 M C 2.007 178.308 176.300 0.000 0.000 1.063 48 M CA 1.652 56.952 55.300 -0.000 0.000 1.110 48 M CB -0.375 32.225 32.600 -0.001 0.000 1.374 48 M HN 0.162 nan 8.290 nan 0.000 0.411 49 K N 0.057 120.457 120.400 0.000 0.000 2.097 49 K HA -0.132 4.183 4.320 -0.007 0.000 0.205 49 K C 1.443 178.043 176.600 0.001 0.000 1.050 49 K CA 1.069 57.356 56.287 0.001 0.000 0.938 49 K CB -0.236 32.264 32.500 0.001 0.000 0.718 49 K HN 0.316 nan 8.250 nan 0.000 0.442 50 D N 1.093 121.493 120.400 0.001 0.000 2.123 50 D HA -0.143 4.493 4.640 -0.007 0.000 0.196 50 D C 1.589 177.890 176.300 0.001 0.000 0.992 50 D CA 1.049 55.050 54.000 0.001 0.000 0.833 50 D CB -0.253 40.547 40.800 0.001 0.000 0.954 50 D HN 0.158 nan 8.370 nan 0.000 0.455 51 N N 0.377 119.078 118.700 0.001 0.000 2.142 51 N HA -0.100 4.636 4.740 -0.007 0.000 0.186 51 N C 2.091 177.602 175.510 0.001 0.000 1.023 51 N CA 0.404 53.455 53.050 0.001 0.000 0.852 51 N CB -0.504 37.983 38.487 0.001 0.000 0.998 51 N HN 0.094 nan 8.380 nan 0.000 0.424 52 V N 1.727 121.642 119.914 0.002 0.000 2.343 52 V HA -0.166 3.950 4.120 -0.007 0.000 0.247 52 V C 2.249 178.345 176.094 0.002 0.000 1.051 52 V CA 1.187 63.488 62.300 0.002 0.000 1.036 52 V CB -0.421 31.404 31.823 0.002 0.000 0.654 52 V HN 0.216 nan 8.190 nan 0.000 0.451 53 I N -0.390 120.182 120.570 0.002 0.000 2.226 53 I HA -0.242 3.923 4.170 -0.007 0.000 0.245 53 I C 2.738 178.856 176.117 0.002 0.000 1.100 53 I CA 1.654 62.956 61.300 0.003 0.000 1.374 53 I CB -0.405 37.597 38.000 0.003 0.000 1.057 53 I HN 0.204 nan 8.210 nan 0.000 0.413 54 R N 0.536 121.037 120.500 0.002 0.000 2.096 54 R HA -0.147 4.189 4.340 -0.007 0.000 0.235 54 R C 2.358 178.659 176.300 0.002 0.000 1.127 54 R CA 1.770 57.871 56.100 0.002 0.000 0.968 54 R CB -0.047 30.254 30.300 0.001 0.000 0.861 54 R HN 0.217 nan 8.270 nan 0.000 0.440 55 S N 0.724 116.425 115.700 0.002 0.000 2.387 55 S HA -0.031 4.435 4.470 -0.007 0.000 0.226 55 S C 1.830 176.431 174.600 0.002 0.000 1.026 55 S CA 0.864 59.065 58.200 0.002 0.000 0.972 55 S CB -0.065 63.136 63.200 0.002 0.000 0.814 55 S HN 0.273 nan 8.310 nan 0.000 0.477 56 L N 0.966 122.190 121.223 0.002 0.000 2.093 56 L HA -0.059 4.277 4.340 -0.007 0.000 0.208 56 L C 2.250 179.122 176.870 0.003 0.000 1.085 56 L CA 0.832 55.674 54.840 0.003 0.000 0.755 56 L CB -0.630 41.431 42.059 0.003 0.000 0.904 56 L HN 0.200 nan 8.230 nan 0.000 0.435 57 V N -0.412 119.504 119.914 0.002 0.000 2.453 57 V HA -0.235 3.881 4.120 -0.007 0.000 0.247 57 V C 2.483 178.578 176.094 0.002 0.000 1.048 57 V CA 1.448 63.749 62.300 0.002 0.000 1.049 57 V CB -0.414 31.410 31.823 0.002 0.000 0.672 57 V HN 0.306 nan 8.190 nan 0.000 0.457 58 K N 0.693 121.094 120.400 0.002 0.000 2.103 58 K HA -0.088 4.227 4.320 -0.007 0.000 0.207 58 K C 1.491 178.092 176.600 0.002 0.000 1.048 58 K CA 1.022 57.310 56.287 0.002 0.000 0.930 58 K CB -0.224 32.277 32.500 0.001 0.000 0.716 58 K HN 0.355 nan 8.250 nan 0.000 0.444 59 R N 0.798 121.299 120.500 0.002 0.000 4.874 59 R HA 0.120 4.455 4.340 -0.007 0.000 0.173 59 R C -0.219 176.082 176.300 0.002 0.000 2.034 59 R CA 0.043 56.144 56.100 0.002 0.000 1.630 59 R CB -0.406 29.895 30.300 0.002 0.000 1.372 59 R HN 0.106 nan 8.270 nan 0.000 0.843 60 A N 0.000 122.821 122.820 0.002 0.000 0.000 60 A HA 0.000 4.316 4.320 -0.007 0.000 0.000 60 A CA 0.000 52.038 52.037 0.002 0.000 0.000 60 A CB 0.000 19.001 19.000 0.002 0.000 0.000 60 A HN 0.000 nan 8.150 nan 0.000 0.000