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 2v7q_1_J DATA FIRST_RESID 8 DATA SEQUENCE VRSSAGAVRD AGGAFGKREQ AEEERYFRAR AKEQLAALKK HHE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.089 176.094 -0.008 0.000 1.182 8 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 8 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 9 R N 1.986 122.481 120.500 -0.009 0.000 2.390 9 R HA 0.595 4.935 4.340 0.000 0.000 0.291 9 R C 0.061 176.356 176.300 -0.009 0.000 1.070 9 R CA 0.464 56.559 56.100 -0.008 0.000 1.014 9 R CB 1.252 31.547 30.300 -0.008 0.000 1.007 9 R HN 0.644 nan 8.270 nan 0.000 0.466 10 S N 1.698 117.394 115.700 -0.008 0.000 2.552 10 S HA 0.023 4.493 4.470 0.000 0.000 0.289 10 S C 0.319 174.913 174.600 -0.009 0.000 1.304 10 S CA 0.305 58.500 58.200 -0.008 0.000 1.063 10 S CB 0.982 64.178 63.200 -0.007 0.000 0.848 10 S HN 0.787 nan 8.310 nan 0.000 0.499 11 S N 0.058 115.752 115.700 -0.010 0.000 3.051 11 S HA 0.403 4.873 4.470 0.000 0.000 0.250 11 S C 0.112 174.706 174.600 -0.011 0.000 0.906 11 S CA -0.210 57.983 58.200 -0.011 0.000 1.234 11 S CB -0.143 63.048 63.200 -0.015 0.000 1.175 11 S HN 0.870 nan 8.310 nan 0.000 0.635 12 A N 1.116 123.931 122.820 -0.009 0.000 2.546 12 A HA 0.549 4.869 4.320 0.000 0.000 0.243 12 A C 1.585 179.166 177.584 -0.005 0.000 1.063 12 A CA 0.677 52.710 52.037 -0.007 0.000 0.757 12 A CB -1.001 17.996 19.000 -0.006 0.000 0.991 12 A HN 1.949 nan 8.150 nan 0.000 0.503 13 G N 0.758 109.556 108.800 -0.003 0.000 2.157 13 G HA2 0.011 3.971 3.960 0.000 0.000 0.248 13 G HA3 0.011 3.971 3.960 0.000 0.000 0.248 13 G C 1.090 175.991 174.900 0.001 0.000 0.979 13 G CA 0.959 46.060 45.100 0.001 0.000 0.650 13 G HN 1.984 nan 8.290 nan 0.000 0.529 14 A N -0.327 122.491 122.820 -0.004 0.000 2.019 14 A HA 0.268 4.588 4.320 0.000 0.000 0.219 14 A C 2.561 180.144 177.584 -0.001 0.000 1.164 14 A CA 2.539 54.572 52.037 -0.006 0.000 0.644 14 A CB -0.310 18.681 19.000 -0.015 0.000 0.805 14 A HN 1.113 nan 8.150 nan 0.000 0.449 15 V N -0.113 119.802 119.914 0.001 0.000 2.270 15 V HA -0.234 3.886 4.120 0.000 0.000 0.245 15 V C 2.601 178.719 176.094 0.040 0.000 1.043 15 V CA 2.152 64.463 62.300 0.018 0.000 1.014 15 V CB -0.806 31.031 31.823 0.024 0.000 0.645 15 V HN 0.654 nan 8.190 nan 0.000 0.447 16 R N 0.172 120.693 120.500 0.034 0.000 2.091 16 R HA -0.212 4.128 4.340 0.000 0.000 0.238 16 R C 2.007 178.323 176.300 0.025 0.000 1.136 16 R CA 2.112 58.231 56.100 0.033 0.000 0.959 16 R CB -0.415 29.900 30.300 0.025 0.000 0.856 16 R HN 0.511 nan 8.270 nan 0.000 0.437 17 D N 0.052 120.463 120.400 0.017 0.000 2.218 17 D HA -0.126 4.514 4.640 0.000 0.000 0.204 17 D C 1.458 177.767 176.300 0.015 0.000 0.976 17 D CA 1.301 55.309 54.000 0.012 0.000 0.853 17 D CB -0.079 40.725 40.800 0.006 0.000 0.939 17 D HN 0.390 nan 8.370 nan 0.000 0.481 18 A N 0.169 123.001 122.820 0.019 0.000 2.119 18 A HA 0.271 4.591 4.320 0.000 0.000 0.216 18 A C 1.924 179.525 177.584 0.028 0.000 1.152 18 A CA 1.055 53.106 52.037 0.022 0.000 0.708 18 A CB -0.526 18.489 19.000 0.025 0.000 0.805 18 A HN 0.227 nan 8.150 nan 0.000 0.460 19 G N -0.757 108.062 108.800 0.031 0.000 2.402 19 G HA2 -0.096 3.864 3.960 0.000 0.000 0.300 19 G HA3 -0.096 3.864 3.960 0.000 0.000 0.300 19 G C 0.669 175.594 174.900 0.042 0.000 0.987 19 G CA 0.698 45.818 45.100 0.033 0.000 0.881 19 G HN 1.240 nan 8.290 nan 0.000 0.512 20 G N -2.034 106.803 108.800 0.061 0.000 2.528 20 G HA2 0.691 4.651 3.960 0.000 0.000 0.289 20 G HA3 0.691 4.651 3.960 0.000 0.000 0.289 20 G C 1.310 176.267 174.900 0.095 0.000 1.192 20 G CA 0.471 45.620 45.100 0.082 0.000 0.921 20 G HN 1.195 nan 8.290 nan 0.000 0.512 21 A N 0.338 123.211 122.820 0.089 0.000 1.896 21 A HA -0.171 4.149 4.320 0.000 0.000 0.220 21 A C 2.072 179.659 177.584 0.004 0.000 1.206 21 A CA 2.111 54.161 52.037 0.021 0.000 0.647 21 A CB -0.809 18.178 19.000 -0.021 0.000 0.828 21 A HN 0.605 nan 8.150 nan 0.000 0.455 22 F N 0.171 120.123 119.950 0.004 0.000 2.202 22 F HA -0.082 4.445 4.527 -0.000 0.000 0.301 22 F C 2.586 178.389 175.800 0.005 0.000 1.082 22 F CA 1.240 59.243 58.000 0.004 0.000 1.313 22 F CB -0.638 38.364 39.000 0.002 0.000 1.024 22 F HN 0.310 nan 8.300 nan 0.000 0.495 23 G N -0.381 108.525 108.800 0.177 0.000 2.404 23 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 23 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 23 G C 1.711 176.649 174.900 0.062 0.000 1.174 23 G CA 0.470 45.632 45.100 0.103 0.000 0.780 23 G HN 0.239 nan 8.290 nan 0.000 0.537 24 K N -0.091 120.335 120.400 0.044 0.000 2.097 24 K HA -0.011 4.309 4.320 0.000 0.000 0.205 24 K C 2.556 179.161 176.600 0.009 0.000 1.050 24 K CA 0.773 57.072 56.287 0.021 0.000 0.938 24 K CB -0.108 32.398 32.500 0.010 0.000 0.718 24 K HN 0.145 nan 8.250 nan 0.000 0.442 25 R N 1.474 121.967 120.500 -0.012 0.000 2.081 25 R HA -0.187 4.153 4.340 0.000 0.000 0.235 25 R C 2.295 178.597 176.300 0.002 0.000 1.131 25 R CA 1.992 58.072 56.100 -0.034 0.000 0.960 25 R CB 0.007 30.240 30.300 -0.112 0.000 0.856 25 R HN 0.220 nan 8.270 nan 0.000 0.436 26 E N 0.349 120.568 120.200 0.031 0.000 2.106 26 E HA -0.270 4.080 4.350 0.000 0.000 0.192 26 E C 1.892 178.521 176.600 0.050 0.000 0.984 26 E CA 1.668 58.096 56.400 0.047 0.000 0.806 26 E CB -0.431 29.310 29.700 0.068 0.000 0.750 26 E HN 0.483 nan 8.360 nan 0.000 0.458 27 Q N 0.382 120.210 119.800 0.046 0.000 2.084 27 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 27 Q C 2.139 178.174 176.000 0.057 0.000 0.978 27 Q CA 1.915 57.748 55.803 0.050 0.000 0.844 27 Q CB -0.378 28.383 28.738 0.038 0.000 0.898 27 Q HN 0.403 nan 8.270 nan 0.000 0.426 28 A N 0.624 123.469 122.820 0.042 0.000 1.930 28 A HA -0.205 4.115 4.320 0.000 0.000 0.217 28 A C 1.879 179.496 177.584 0.055 0.000 1.175 28 A CA 1.643 53.705 52.037 0.041 0.000 0.627 28 A CB -0.590 18.422 19.000 0.020 0.000 0.815 28 A HN 0.570 nan 8.150 nan 0.000 0.443 29 E N 0.554 120.783 120.200 0.049 0.000 2.072 29 E HA -0.176 4.174 4.350 0.000 0.000 0.191 29 E C 1.817 178.471 176.600 0.091 0.000 0.985 29 E CA 1.802 58.233 56.400 0.052 0.000 0.801 29 E CB -0.337 29.379 29.700 0.027 0.000 0.750 29 E HN 0.684 nan 8.360 nan 0.000 0.452 30 E N -0.177 120.094 120.200 0.119 0.000 2.051 30 E HA -0.225 4.125 4.350 0.000 0.000 0.192 30 E C 1.999 178.805 176.600 0.344 0.000 0.991 30 E CA 1.307 57.848 56.400 0.235 0.000 0.799 30 E CB -0.110 29.733 29.700 0.238 0.000 0.748 30 E HN 0.228 nan 8.360 nan 0.000 0.449 31 E N 1.266 121.598 120.200 0.221 0.000 2.051 31 E HA -0.201 4.149 4.350 0.000 0.000 0.192 31 E C 1.992 178.693 176.600 0.168 0.000 0.991 31 E CA 1.221 57.739 56.400 0.197 0.000 0.799 31 E CB -0.103 29.664 29.700 0.112 0.000 0.748 31 E HN 0.061 nan 8.360 nan 0.000 0.449 32 R N -0.839 119.731 120.500 0.118 0.000 2.094 32 R HA -0.243 4.097 4.340 0.000 0.000 0.239 32 R C 2.378 178.711 176.300 0.056 0.000 1.137 32 R CA 1.902 58.046 56.100 0.073 0.000 0.943 32 R CB -0.814 29.519 30.300 0.055 0.000 0.850 32 R HN 0.385 nan 8.270 nan 0.000 0.433 33 Y N 0.173 120.425 120.300 -0.080 0.000 2.128 33 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 33 Y C 1.769 177.483 175.900 -0.310 0.000 1.154 33 Y CA 2.203 60.153 58.100 -0.249 0.000 1.149 33 Y CB -0.395 37.814 38.460 -0.419 0.000 0.976 33 Y HN 0.059 nan 8.280 nan 0.000 0.505 34 F N -0.487 119.547 119.950 0.140 0.000 2.615 34 F HA 0.031 4.559 4.527 0.000 0.000 0.297 34 F C 2.252 178.042 175.800 -0.018 0.000 1.124 34 F CA 0.612 58.644 58.000 0.054 0.000 1.451 34 F CB -0.155 38.917 39.000 0.121 0.000 1.103 34 F HN -0.119 nan 8.300 nan 0.000 0.569 35 R N -0.013 120.552 120.500 0.110 0.000 2.115 35 R HA -0.009 4.331 4.340 0.000 0.000 0.226 35 R C 2.367 178.652 176.300 -0.023 0.000 1.100 35 R CA 0.984 57.111 56.100 0.045 0.000 0.980 35 R CB -0.479 29.845 30.300 0.041 0.000 0.875 35 R HN 0.250 nan 8.270 nan 0.000 0.445 36 A N 1.083 123.848 122.820 -0.093 0.000 1.929 36 A HA -0.083 4.237 4.320 0.000 0.000 0.216 36 A C 1.985 179.467 177.584 -0.171 0.000 1.176 36 A CA 0.816 52.769 52.037 -0.141 0.000 0.628 36 A CB -0.125 18.756 19.000 -0.197 0.000 0.816 36 A HN 0.048 nan 8.150 nan 0.000 0.444 37 R N -0.065 120.297 120.500 -0.230 0.000 2.073 37 R HA -0.042 4.298 4.340 0.000 0.000 0.234 37 R C 2.425 178.697 176.300 -0.047 0.000 1.134 37 R CA 1.464 57.461 56.100 -0.171 0.000 0.952 37 R CB -1.355 28.849 30.300 -0.159 0.000 0.850 37 R HN 0.505 nan 8.270 nan 0.000 0.433 38 A N 1.462 124.282 122.820 0.001 0.000 1.908 38 A HA -0.190 4.130 4.320 0.000 0.000 0.218 38 A C 2.167 179.748 177.584 -0.005 0.000 1.181 38 A CA 1.596 53.642 52.037 0.016 0.000 0.627 38 A CB -0.360 18.661 19.000 0.035 0.000 0.818 38 A HN 0.246 nan 8.150 nan 0.000 0.445 39 K N -0.527 119.861 120.400 -0.019 0.000 2.032 39 K HA -0.182 4.138 4.320 0.000 0.000 0.209 39 K C 2.032 178.619 176.600 -0.022 0.000 1.048 39 K CA 1.788 58.063 56.287 -0.020 0.000 0.927 39 K CB -0.197 32.286 32.500 -0.028 0.000 0.712 39 K HN 0.650 nan 8.250 nan 0.000 0.441 40 E N 0.491 120.669 120.200 -0.037 0.000 2.077 40 E HA -0.209 4.141 4.350 0.000 0.000 0.193 40 E C 2.146 178.735 176.600 -0.019 0.000 0.989 40 E CA 1.138 57.518 56.400 -0.034 0.000 0.800 40 E CB 0.063 29.730 29.700 -0.056 0.000 0.746 40 E HN 0.318 nan 8.360 nan 0.000 0.452 41 Q N 0.150 119.941 119.800 -0.016 0.000 2.172 41 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 41 Q C 2.232 178.229 176.000 -0.004 0.000 0.964 41 Q CA 0.732 56.530 55.803 -0.008 0.000 0.855 41 Q CB 0.108 28.845 28.738 -0.001 0.000 0.918 41 Q HN 0.292 nan 8.270 nan 0.000 0.444 42 L N -0.168 121.054 121.223 -0.002 0.000 2.109 42 L HA -0.076 4.264 4.340 0.000 0.000 0.207 42 L C 2.438 179.315 176.870 0.011 0.000 1.086 42 L CA 0.720 55.562 54.840 0.002 0.000 0.760 42 L CB -0.468 41.592 42.059 0.001 0.000 0.910 42 L HN 0.181 nan 8.230 nan 0.000 0.437 43 A N 0.300 123.126 122.820 0.010 0.000 1.877 43 A HA -0.147 4.173 4.320 0.000 0.000 0.216 43 A C 2.528 180.130 177.584 0.030 0.000 1.186 43 A CA 1.649 53.697 52.037 0.019 0.000 0.620 43 A CB -0.704 18.302 19.000 0.010 0.000 0.822 43 A HN 0.365 nan 8.150 nan 0.000 0.443 44 A N -0.801 122.033 122.820 0.022 0.000 2.019 44 A HA -0.011 4.309 4.320 0.000 0.000 0.219 44 A C 2.157 179.775 177.584 0.057 0.000 1.164 44 A CA 1.460 53.517 52.037 0.032 0.000 0.644 44 A CB -0.470 18.536 19.000 0.010 0.000 0.805 44 A HN 0.505 nan 8.150 nan 0.000 0.449 45 L N -1.311 119.936 121.223 0.040 0.000 2.179 45 L HA -0.050 4.290 4.340 0.000 0.000 0.208 45 L C 2.463 179.391 176.870 0.098 0.000 1.096 45 L CA 0.901 55.772 54.840 0.052 0.000 0.779 45 L CB -0.140 41.921 42.059 0.003 0.000 0.922 45 L HN 0.211 nan 8.230 nan 0.000 0.443 46 K N 0.287 120.737 120.400 0.083 0.000 2.057 46 K HA -0.170 4.150 4.320 0.000 0.000 0.206 46 K C 1.905 178.590 176.600 0.142 0.000 1.050 46 K CA 1.309 57.667 56.287 0.118 0.000 0.935 46 K CB 0.046 32.594 32.500 0.079 0.000 0.715 46 K HN 0.306 nan 8.250 nan 0.000 0.439 47 K N -0.657 119.810 120.400 0.111 0.000 2.418 47 K HA -0.065 4.255 4.320 0.000 0.000 0.195 47 K C 1.806 178.476 176.600 0.118 0.000 1.035 47 K CA 0.316 56.658 56.287 0.091 0.000 1.003 47 K CB 0.052 32.591 32.500 0.065 0.000 0.793 47 K HN 0.245 nan 8.250 nan 0.000 0.494 48 H N -0.277 118.830 119.070 0.062 0.000 2.544 48 H HA -0.022 4.534 4.556 -0.000 0.000 0.269 48 H C 1.604 176.998 175.328 0.110 0.000 0.970 48 H CA 0.828 56.912 56.048 0.061 0.000 1.219 48 H CB 0.352 30.139 29.762 0.041 0.000 1.421 48 H HN 0.362 nan 8.280 nan 0.000 0.555 49 H N -0.354 118.736 119.070 0.034 0.000 2.421 49 H HA 0.010 4.566 4.556 -0.000 0.000 0.298 49 H C 0.013 175.308 175.328 -0.055 0.000 1.087 49 H CA 0.907 56.952 56.048 -0.004 0.000 1.330 49 H CB 0.769 30.545 29.762 0.025 0.000 1.388 49 H HN 0.416 nan 8.280 nan 0.000 0.526 50 E N 0.000 120.183 120.200 -0.028 0.000 2.725 50 E HA 0.000 4.350 4.350 0.000 0.000 0.291 50 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 50 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440