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_B DATA FIRST_RESID 12 DATA SEQUENCE LSFEQEFQMR VMEEQVSAMS LQEARELLLQ ASRLLMMKDN VIRSLVKRAA DATA SEQUENCE R 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.754 176.870 -0.193 0.000 1.165 12 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 12 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 13 S N 2.407 118.026 115.700 -0.136 0.000 2.565 13 S HA 0.510 4.979 4.470 -0.002 0.000 0.276 13 S C 0.006 174.558 174.600 -0.081 0.000 1.326 13 S CA -0.418 57.697 58.200 -0.142 0.000 1.045 13 S CB 0.479 63.653 63.200 -0.044 0.000 0.918 13 S HN 0.225 nan 8.310 nan 0.000 0.505 14 F N 1.985 121.948 119.950 0.022 0.000 2.587 14 F HA 0.067 4.593 4.527 -0.002 0.000 0.327 14 F C 2.047 177.868 175.800 0.035 0.000 1.232 14 F CA -0.288 57.727 58.000 0.025 0.000 1.353 14 F CB 0.136 39.151 39.000 0.026 0.000 1.156 14 F HN 0.786 nan 8.300 nan 0.000 0.599 15 E N 0.634 120.993 120.200 0.266 0.000 2.065 15 E HA -0.319 4.030 4.350 -0.002 0.000 0.201 15 E C 1.208 177.910 176.600 0.171 0.000 1.016 15 E CA 1.976 58.471 56.400 0.159 0.000 0.818 15 E CB -0.436 29.323 29.700 0.099 0.000 0.749 15 E HN 0.588 nan 8.360 nan 0.000 0.453 16 Q N 0.853 120.760 119.800 0.179 0.000 2.571 16 Q HA -0.132 4.207 4.340 -0.002 0.000 0.203 16 Q C 0.489 176.616 176.000 0.212 0.000 0.923 16 Q CA 1.230 57.153 55.803 0.200 0.000 1.043 16 Q CB -0.680 28.146 28.738 0.147 0.000 1.039 16 Q HN 0.747 nan 8.270 nan 0.000 0.573 17 E N -1.280 119.034 120.200 0.189 0.000 2.416 17 E HA -0.113 4.236 4.350 -0.002 0.000 0.189 17 E C 0.892 177.578 176.600 0.142 0.000 1.091 17 E CA -0.214 56.263 56.400 0.128 0.000 0.889 17 E CB -0.333 29.421 29.700 0.091 0.000 1.015 17 E HN 0.409 nan 8.360 nan 0.000 0.479 18 F N 1.708 121.680 119.950 0.036 0.000 2.202 18 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 18 F C 2.017 177.831 175.800 0.022 0.000 1.082 18 F CA 1.762 59.777 58.000 0.025 0.000 1.313 18 F CB -0.173 38.840 39.000 0.022 0.000 1.024 18 F HN 0.046 nan 8.300 nan 0.000 0.495 19 Q N -0.603 119.105 119.800 -0.153 0.000 2.112 19 Q HA -0.256 4.083 4.340 -0.002 0.000 0.206 19 Q C 2.218 178.110 176.000 -0.180 0.000 0.987 19 Q CA 2.234 57.910 55.803 -0.212 0.000 0.858 19 Q CB -0.218 28.490 28.738 -0.049 0.000 0.905 19 Q HN 0.357 nan 8.270 nan 0.000 0.420 20 M N -0.176 119.369 119.600 -0.092 0.000 2.159 20 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 20 M C 1.854 178.101 176.300 -0.088 0.000 1.063 20 M CA 1.510 56.769 55.300 -0.067 0.000 1.110 20 M CB -0.654 31.931 32.600 -0.024 0.000 1.374 20 M HN 0.137 nan 8.290 nan 0.000 0.411 21 R N -0.272 120.164 120.500 -0.107 0.000 2.070 21 R HA -0.056 4.283 4.340 -0.002 0.000 0.233 21 R C 2.318 178.527 176.300 -0.153 0.000 1.137 21 R CA 1.170 57.216 56.100 -0.091 0.000 0.945 21 R CB -1.638 28.646 30.300 -0.026 0.000 0.845 21 R HN 0.281 nan 8.270 nan 0.000 0.430 22 V N 1.774 121.501 119.914 -0.311 0.000 2.231 22 V HA -0.310 3.808 4.120 -0.002 0.000 0.248 22 V C 2.574 178.574 176.094 -0.156 0.000 1.054 22 V CA 2.196 64.324 62.300 -0.287 0.000 1.015 22 V CB -0.536 31.026 31.823 -0.436 0.000 0.638 22 V HN 0.212 nan 8.190 nan 0.000 0.444 23 M N -0.543 118.972 119.600 -0.140 0.000 2.106 23 M HA -0.259 4.220 4.480 -0.002 0.000 0.259 23 M C 2.169 178.432 176.300 -0.061 0.000 1.068 23 M CA 2.035 57.283 55.300 -0.085 0.000 1.100 23 M CB -0.373 32.184 32.600 -0.071 0.000 1.351 23 M HN 0.366 nan 8.290 nan 0.000 0.404 24 E N -0.766 119.398 120.200 -0.060 0.000 2.110 24 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 24 E C 1.867 178.447 176.600 -0.034 0.000 0.988 24 E CA 1.370 57.747 56.400 -0.039 0.000 0.804 24 E CB -0.064 29.618 29.700 -0.030 0.000 0.745 24 E HN 0.408 nan 8.360 nan 0.000 0.458 25 E N 1.117 121.292 120.200 -0.043 0.000 2.031 25 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 25 E C 1.953 178.536 176.600 -0.028 0.000 0.994 25 E CA 1.532 57.913 56.400 -0.031 0.000 0.800 25 E CB -0.030 29.649 29.700 -0.035 0.000 0.752 25 E HN 0.224 nan 8.360 nan 0.000 0.447 26 Q N -0.471 119.307 119.800 -0.037 0.000 2.096 26 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 26 Q C 2.298 178.285 176.000 -0.023 0.000 0.982 26 Q CA 1.699 57.484 55.803 -0.029 0.000 0.850 26 Q CB -0.148 28.568 28.738 -0.036 0.000 0.901 26 Q HN 0.193 nan 8.270 nan 0.000 0.422 27 V N 1.183 121.082 119.914 -0.025 0.000 2.490 27 V HA -0.233 3.886 4.120 -0.002 0.000 0.250 27 V C 2.295 178.380 176.094 -0.015 0.000 1.061 27 V CA 1.919 64.207 62.300 -0.019 0.000 1.064 27 V CB -0.593 31.218 31.823 -0.020 0.000 0.670 27 V HN 0.485 nan 8.190 nan 0.000 0.461 28 S N 0.228 115.919 115.700 -0.014 0.000 2.547 28 S HA 0.101 4.570 4.470 -0.002 0.000 0.235 28 S C 1.444 176.039 174.600 -0.008 0.000 0.980 28 S CA 0.900 59.094 58.200 -0.010 0.000 0.941 28 S CB -0.048 63.146 63.200 -0.009 0.000 0.763 28 S HN 0.577 nan 8.310 nan 0.000 0.532 29 A N 0.211 123.025 122.820 -0.010 0.000 2.545 29 A HA 0.570 4.889 4.320 -0.002 0.000 0.263 29 A C 0.516 178.096 177.584 -0.007 0.000 1.202 29 A CA -0.560 51.473 52.037 -0.007 0.000 0.959 29 A CB -0.077 18.918 19.000 -0.007 0.000 1.124 29 A HN 0.509 nan 8.150 nan 0.000 0.543 30 M N 1.710 121.305 119.600 -0.009 0.000 2.242 30 M HA 0.226 4.705 4.480 -0.002 0.000 0.344 30 M C 0.827 177.123 176.300 -0.006 0.000 1.140 30 M CA -0.160 55.135 55.300 -0.008 0.000 1.160 30 M CB 1.236 33.831 32.600 -0.010 0.000 1.491 30 M HN 0.455 nan 8.290 nan 0.000 0.459 31 S N 1.780 117.477 115.700 -0.006 0.000 2.632 31 S HA 0.189 4.657 4.470 -0.002 0.000 0.267 31 S C 0.768 175.365 174.600 -0.005 0.000 1.276 31 S CA -0.904 57.293 58.200 -0.005 0.000 0.998 31 S CB 0.961 64.159 63.200 -0.004 0.000 0.953 31 S HN 0.734 nan 8.310 nan 0.000 0.547 32 L N 0.978 122.199 121.223 -0.004 0.000 2.021 32 L HA -0.177 4.162 4.340 -0.002 0.000 0.215 32 L C 2.810 179.678 176.870 -0.004 0.000 1.074 32 L CA 2.101 56.939 54.840 -0.004 0.000 0.760 32 L CB -1.081 40.976 42.059 -0.003 0.000 0.889 32 L HN 0.943 nan 8.230 nan 0.000 0.433 33 Q N -0.469 119.329 119.800 -0.004 0.000 2.135 33 Q HA -0.275 4.064 4.340 -0.002 0.000 0.204 33 Q C 2.211 178.209 176.000 -0.004 0.000 0.981 33 Q CA 2.241 58.042 55.803 -0.004 0.000 0.856 33 Q CB -0.038 28.698 28.738 -0.003 0.000 0.902 33 Q HN 0.748 nan 8.270 nan 0.000 0.425 34 E N -0.966 119.231 120.200 -0.005 0.000 2.122 34 E HA -0.038 4.311 4.350 -0.002 0.000 0.190 34 E C 1.834 178.430 176.600 -0.006 0.000 0.977 34 E CA 0.623 57.020 56.400 -0.006 0.000 0.820 34 E CB 0.029 29.726 29.700 -0.006 0.000 0.770 34 E HN 0.372 nan 8.360 nan 0.000 0.462 35 A N 1.399 124.215 122.820 -0.007 0.000 1.902 35 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 35 A C 2.119 179.699 177.584 -0.007 0.000 1.181 35 A CA 1.376 53.408 52.037 -0.007 0.000 0.623 35 A CB -0.419 18.577 19.000 -0.007 0.000 0.818 35 A HN 0.139 nan 8.150 nan 0.000 0.443 36 R N -0.617 119.879 120.500 -0.006 0.000 2.073 36 R HA -0.123 4.216 4.340 -0.002 0.000 0.234 36 R C 2.235 178.533 176.300 -0.005 0.000 1.134 36 R CA 1.615 57.713 56.100 -0.005 0.000 0.952 36 R CB -0.325 29.973 30.300 -0.004 0.000 0.850 36 R HN 0.684 nan 8.270 nan 0.000 0.433 37 E N 0.253 120.450 120.200 -0.005 0.000 2.031 37 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 37 E C 1.886 178.483 176.600 -0.005 0.000 0.994 37 E CA 0.999 57.397 56.400 -0.004 0.000 0.800 37 E CB 0.015 29.712 29.700 -0.004 0.000 0.752 37 E HN 0.054 nan 8.360 nan 0.000 0.447 38 L N 0.932 122.151 121.223 -0.006 0.000 2.046 38 L HA -0.162 4.176 4.340 -0.002 0.000 0.208 38 L C 2.236 179.101 176.870 -0.007 0.000 1.077 38 L CA 1.335 56.171 54.840 -0.007 0.000 0.747 38 L CB -0.898 41.156 42.059 -0.009 0.000 0.896 38 L HN 0.250 nan 8.230 nan 0.000 0.432 39 L N -1.216 120.003 121.223 -0.007 0.000 2.042 39 L HA -0.268 4.071 4.340 -0.002 0.000 0.210 39 L C 2.475 179.342 176.870 -0.006 0.000 1.076 39 L CA 1.542 56.378 54.840 -0.007 0.000 0.749 39 L CB -0.125 41.930 42.059 -0.006 0.000 0.893 39 L HN 0.262 nan 8.230 nan 0.000 0.432 40 L N -0.776 120.444 121.223 -0.005 0.000 2.056 40 L HA -0.259 4.080 4.340 -0.002 0.000 0.207 40 L C 2.714 179.581 176.870 -0.004 0.000 1.078 40 L CA 1.240 56.078 54.840 -0.004 0.000 0.749 40 L CB -0.375 41.682 42.059 -0.004 0.000 0.901 40 L HN 0.369 nan 8.230 nan 0.000 0.433 41 Q N -0.581 119.216 119.800 -0.004 0.000 2.050 41 Q HA -0.232 4.107 4.340 -0.002 0.000 0.202 41 Q C 2.417 178.415 176.000 -0.004 0.000 0.980 41 Q CA 1.699 57.499 55.803 -0.004 0.000 0.840 41 Q CB -0.241 28.495 28.738 -0.004 0.000 0.898 41 Q HN 0.579 nan 8.270 nan 0.000 0.424 42 A N 0.536 123.353 122.820 -0.005 0.000 1.883 42 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 42 A C 2.277 179.858 177.584 -0.005 0.000 1.186 42 A CA 1.982 54.016 52.037 -0.005 0.000 0.624 42 A CB -0.656 18.340 19.000 -0.007 0.000 0.822 42 A HN 0.304 nan 8.150 nan 0.000 0.444 43 S N -0.943 114.754 115.700 -0.005 0.000 2.382 43 S HA -0.178 4.291 4.470 -0.002 0.000 0.228 43 S C 2.036 176.634 174.600 -0.003 0.000 1.027 43 S CA 1.420 59.617 58.200 -0.004 0.000 0.991 43 S CB -0.336 62.861 63.200 -0.004 0.000 0.823 43 S HN 0.691 nan 8.310 nan 0.000 0.469 44 R N 1.084 121.582 120.500 -0.003 0.000 2.066 44 R HA 0.013 4.352 4.340 -0.002 0.000 0.232 44 R C 2.122 178.421 176.300 -0.002 0.000 1.131 44 R CA 1.118 57.217 56.100 -0.002 0.000 0.955 44 R CB -0.372 29.927 30.300 -0.002 0.000 0.851 44 R HN 0.343 nan 8.270 nan 0.000 0.432 45 L N 0.727 121.949 121.223 -0.002 0.000 2.083 45 L HA -0.184 4.154 4.340 -0.002 0.000 0.209 45 L C 2.460 179.329 176.870 -0.001 0.000 1.083 45 L CA 1.052 55.891 54.840 -0.001 0.000 0.752 45 L CB -0.404 41.654 42.059 -0.000 0.000 0.899 45 L HN 0.290 nan 8.230 nan 0.000 0.433 46 L N -0.994 120.227 121.223 -0.002 0.000 2.042 46 L HA -0.278 4.061 4.340 -0.002 0.000 0.210 46 L C 2.681 179.549 176.870 -0.003 0.000 1.076 46 L CA 1.528 56.367 54.840 -0.003 0.000 0.749 46 L CB -0.368 41.688 42.059 -0.005 0.000 0.893 46 L HN 0.322 nan 8.230 nan 0.000 0.432 47 M N -1.358 118.241 119.600 -0.002 0.000 2.132 47 M HA -0.232 4.247 4.480 -0.002 0.000 0.263 47 M C 2.405 178.704 176.300 -0.001 0.000 1.065 47 M CA 1.806 57.104 55.300 -0.002 0.000 1.122 47 M CB -0.257 32.342 32.600 -0.002 0.000 1.365 47 M HN 0.222 nan 8.290 nan 0.000 0.411 48 M N -0.022 119.578 119.600 -0.000 0.000 2.073 48 M HA -0.266 4.213 4.480 -0.002 0.000 0.258 48 M C 2.060 178.360 176.300 0.001 0.000 1.070 48 M CA 1.894 57.194 55.300 0.001 0.000 1.103 48 M CB -0.495 32.106 32.600 0.001 0.000 1.321 48 M HN 0.114 nan 8.290 nan 0.000 0.405 49 K N -0.042 120.358 120.400 0.001 0.000 2.103 49 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 49 K C 1.609 178.209 176.600 0.000 0.000 1.048 49 K CA 1.295 57.583 56.287 0.002 0.000 0.930 49 K CB -0.343 32.158 32.500 0.001 0.000 0.716 49 K HN 0.331 nan 8.250 nan 0.000 0.444 50 D N 0.875 121.274 120.400 -0.001 0.000 2.123 50 D HA -0.135 4.503 4.640 -0.002 0.000 0.196 50 D C 1.655 177.955 176.300 -0.001 0.000 0.992 50 D CA 1.004 55.003 54.000 -0.002 0.000 0.833 50 D CB -0.243 40.555 40.800 -0.002 0.000 0.954 50 D HN 0.141 nan 8.370 nan 0.000 0.455 51 N N 0.300 119.000 118.700 0.000 0.000 2.069 51 N HA -0.121 4.618 4.740 -0.002 0.000 0.191 51 N C 2.109 177.620 175.510 0.002 0.000 1.031 51 N CA 0.519 53.570 53.050 0.001 0.000 0.852 51 N CB -0.635 37.853 38.487 0.001 0.000 1.018 51 N HN 0.082 nan 8.380 nan 0.000 0.423 52 V N 2.079 121.994 119.914 0.003 0.000 2.287 52 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 52 V C 2.319 178.415 176.094 0.003 0.000 1.053 52 V CA 1.176 63.479 62.300 0.004 0.000 1.027 52 V CB -0.399 31.427 31.823 0.005 0.000 0.646 52 V HN 0.237 nan 8.190 nan 0.000 0.447 53 I N -0.206 120.365 120.570 0.002 0.000 2.264 53 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 53 I C 2.591 178.709 176.117 0.001 0.000 1.111 53 I CA 1.702 63.002 61.300 0.002 0.000 1.382 53 I CB -1.138 36.862 38.000 -0.001 0.000 1.060 53 I HN 0.320 nan 8.210 nan 0.000 0.418 54 R N 0.435 120.935 120.500 0.001 0.000 2.096 54 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 54 R C 2.492 178.793 176.300 0.001 0.000 1.127 54 R CA 1.712 57.812 56.100 0.000 0.000 0.968 54 R CB 0.079 30.379 30.300 0.000 0.000 0.861 54 R HN 0.231 nan 8.270 nan 0.000 0.440 55 S N 0.466 116.168 115.700 0.002 0.000 2.371 55 S HA -0.039 4.430 4.470 -0.002 0.000 0.224 55 S C 1.808 176.410 174.600 0.003 0.000 1.029 55 S CA 0.845 59.047 58.200 0.002 0.000 0.978 55 S CB -0.106 63.096 63.200 0.003 0.000 0.833 55 S HN 0.236 nan 8.310 nan 0.000 0.466 56 L N 1.130 122.356 121.223 0.004 0.000 2.083 56 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 56 L C 2.320 179.192 176.870 0.004 0.000 1.083 56 L CA 0.836 55.678 54.840 0.004 0.000 0.752 56 L CB -0.642 41.421 42.059 0.006 0.000 0.899 56 L HN 0.188 nan 8.230 nan 0.000 0.433 57 V N 0.117 120.033 119.914 0.003 0.000 2.358 57 V HA -0.298 3.821 4.120 -0.002 0.000 0.246 57 V C 2.557 178.652 176.094 0.002 0.000 1.047 57 V CA 2.010 64.311 62.300 0.002 0.000 1.035 57 V CB -0.482 31.341 31.823 0.001 0.000 0.658 57 V HN 0.456 nan 8.190 nan 0.000 0.452 58 K N 0.721 121.122 120.400 0.002 0.000 2.103 58 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 58 K C 1.546 178.147 176.600 0.002 0.000 1.048 58 K CA 1.209 57.497 56.287 0.002 0.000 0.930 58 K CB -0.157 32.344 32.500 0.001 0.000 0.716 58 K HN 0.263 nan 8.250 nan 0.000 0.444 59 R N 1.049 121.550 120.500 0.002 0.000 4.792 59 R HA -0.035 4.304 4.340 -0.002 0.000 0.186 59 R C -0.254 176.048 176.300 0.003 0.000 2.341 59 R CA 0.532 56.633 56.100 0.003 0.000 1.881 59 R CB -0.663 29.639 30.300 0.003 0.000 1.203 59 R HN 0.204 nan 8.270 nan 0.000 0.732 60 A N 1.052 123.873 122.820 0.002 0.000 3.260 60 A HA 0.359 4.678 4.320 -0.002 0.000 0.268 60 A C 0.814 178.399 177.584 0.002 0.000 1.491 60 A CA -0.339 51.699 52.037 0.002 0.000 1.181 60 A CB 0.155 19.156 19.000 0.002 0.000 1.137 60 A HN 0.357 nan 8.150 nan 0.000 0.642 61 A N 0.867 123.688 122.820 0.002 0.000 2.990 61 A HA 0.609 4.928 4.320 -0.002 0.000 0.282 61 A C 0.826 178.411 177.584 0.002 0.000 1.688 61 A CA 0.731 52.769 52.037 0.002 0.000 1.391 61 A CB -0.760 18.242 19.000 0.002 0.000 1.112 61 A HN 1.461 nan 8.150 nan 0.000 0.588 62 R N 0.000 120.501 120.500 0.002 0.000 2.786 62 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 62 R CA 0.000 56.101 56.100 0.002 0.000 0.921 62 R CB 0.000 30.301 30.300 0.002 0.000 0.687 62 R HN 0.000 nan 8.270 nan 0.000 0.535