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 2vhn_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.194 121.606 120.400 0.020 0.000 2.664 2 K HA 0.493 4.813 4.320 -0.000 0.000 0.234 2 K C -1.254 175.368 176.600 0.037 0.000 0.980 2 K CA -0.673 55.631 56.287 0.028 0.000 0.996 2 K CB 0.986 33.502 32.500 0.026 0.000 1.190 2 K HN 0.467 nan 8.250 nan 0.000 0.479 3 R N 1.101 121.630 120.500 0.047 0.000 2.774 3 R HA 0.043 4.383 4.340 -0.000 0.000 0.269 3 R C 0.228 176.579 176.300 0.086 0.000 1.068 3 R CA -0.118 56.018 56.100 0.060 0.000 1.180 3 R CB -0.224 30.113 30.300 0.061 0.000 1.077 3 R HN 0.736 nan 8.270 nan 0.000 0.513 4 T N -0.784 113.820 114.554 0.084 0.000 4.282 4 T HA 0.191 4.541 4.350 -0.000 0.000 0.231 4 T C 0.239 175.042 174.700 0.171 0.000 1.004 4 T CA 0.032 62.181 62.100 0.081 0.000 1.146 4 T CB -0.731 68.169 68.868 0.053 0.000 1.285 4 T HN 0.575 nan 8.240 nan 0.000 0.971 5 F N 0.697 120.647 119.950 0.001 0.000 1.975 5 F HA 0.246 4.773 4.527 -0.000 0.000 0.222 5 F C -0.902 174.900 175.800 0.003 0.000 1.292 5 F CA -0.410 57.591 58.000 0.002 0.000 1.176 5 F CB 0.337 39.338 39.000 0.002 0.000 2.077 5 F HN 0.253 nan 8.300 nan 0.000 0.105 6 Q N 1.849 121.979 119.800 0.550 0.000 2.667 6 Q HA -0.082 4.258 4.340 -0.000 0.000 0.210 6 Q C -2.801 173.405 176.000 0.344 0.000 1.417 6 Q CA 0.318 56.325 55.803 0.340 0.000 0.607 6 Q CB -2.003 26.812 28.738 0.130 0.000 0.739 6 Q HN 0.280 nan 8.270 nan 0.000 0.315 7 P HA 0.547 nan 4.420 nan 0.000 0.293 7 P C -0.923 176.481 177.300 0.175 0.000 1.291 7 P CA -0.411 62.945 63.100 0.427 0.000 0.867 7 P CB 1.787 33.861 31.700 0.623 0.000 1.074 8 S N 0.325 116.086 115.700 0.102 0.000 2.541 8 S HA 0.423 4.893 4.470 -0.000 0.000 0.271 8 S C 0.830 175.463 174.600 0.055 0.000 1.133 8 S CA -0.604 57.634 58.200 0.063 0.000 0.876 8 S CB 1.022 64.240 63.200 0.030 0.000 1.105 8 S HN 0.223 nan 8.310 nan 0.000 0.470 9 V N 0.643 120.586 119.914 0.049 0.000 2.278 9 V HA 0.020 4.140 4.120 -0.000 0.000 0.238 9 V C 2.283 178.386 176.094 0.016 0.000 1.039 9 V CA 0.730 63.058 62.300 0.046 0.000 1.017 9 V CB -1.550 30.299 31.823 0.045 0.000 0.657 9 V HN 0.890 nan 8.190 nan 0.000 0.462 10 L N -0.386 120.837 121.223 -0.001 0.000 2.661 10 L HA -0.081 4.259 4.340 -0.000 0.000 0.236 10 L C 2.032 178.889 176.870 -0.023 0.000 1.176 10 L CA 2.319 57.146 54.840 -0.022 0.000 0.836 10 L CB -1.805 40.241 42.059 -0.021 0.000 0.960 10 L HN 0.549 nan 8.230 nan 0.000 0.455 11 K N -0.029 120.365 120.400 -0.011 0.000 2.329 11 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 11 K C 2.295 178.887 176.600 -0.012 0.000 1.085 11 K CA -0.189 56.088 56.287 -0.017 0.000 0.961 11 K CB 0.407 32.895 32.500 -0.020 0.000 0.971 11 K HN 0.075 nan 8.250 nan 0.000 0.502 12 R N 1.147 121.651 120.500 0.007 0.000 2.061 12 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 12 R C 1.418 177.756 176.300 0.064 0.000 1.140 12 R CA 1.910 58.031 56.100 0.036 0.000 0.940 12 R CB -0.448 29.900 30.300 0.081 0.000 0.839 12 R HN 0.311 nan 8.270 nan 0.000 0.429 13 N N 0.434 119.159 118.700 0.042 0.000 2.471 13 N HA -0.054 4.686 4.740 -0.000 0.000 0.205 13 N C 0.875 176.339 175.510 -0.078 0.000 1.251 13 N CA 0.377 53.430 53.050 0.006 0.000 0.843 13 N CB 0.132 38.580 38.487 -0.065 0.000 1.044 13 N HN 0.040 nan 8.380 nan 0.000 0.461 14 R N -1.241 119.243 120.500 -0.028 0.000 2.362 14 R HA 0.204 4.544 4.340 -0.000 0.000 0.227 14 R C 0.019 176.322 176.300 0.004 0.000 0.905 14 R CA 0.098 56.177 56.100 -0.034 0.000 1.067 14 R CB 0.437 30.716 30.300 -0.035 0.000 1.078 14 R HN 0.201 nan 8.270 nan 0.000 0.516 15 S N -0.694 115.032 115.700 0.044 0.000 2.701 15 S HA 0.146 4.616 4.470 -0.000 0.000 0.228 15 S C -0.411 174.283 174.600 0.156 0.000 0.948 15 S CA -0.582 57.661 58.200 0.072 0.000 1.129 15 S CB -0.029 63.190 63.200 0.031 0.000 1.352 15 S HN 0.504 nan 8.310 nan 0.000 0.446 16 H N -0.682 118.440 119.070 0.086 0.000 3.950 16 H HA 0.230 4.786 4.556 -0.000 0.000 0.262 16 H C 1.425 176.915 175.328 0.271 0.000 1.115 16 H CA 0.194 56.330 56.048 0.146 0.000 1.171 16 H CB 0.155 30.013 29.762 0.161 0.000 1.477 16 H HN 0.476 nan 8.280 nan 0.000 0.729 17 G N 2.170 111.114 108.800 0.239 0.000 2.946 17 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.246 17 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.246 17 G C 0.467 175.409 174.900 0.069 0.000 0.822 17 G CA 0.678 45.780 45.100 0.003 0.000 1.943 17 G HN 0.608 nan 8.290 nan 0.000 0.580 18 F N -0.737 119.167 119.950 -0.077 0.000 2.197 18 F HA -0.526 4.001 4.527 0.000 0.000 0.251 18 F C 2.608 178.391 175.800 -0.028 0.000 1.401 18 F CA 1.658 59.620 58.000 -0.064 0.000 2.020 18 F CB -1.105 37.851 39.000 -0.073 0.000 0.539 18 F HN 0.477 nan 8.300 nan 0.000 0.214 19 R N 2.658 123.234 120.500 0.128 0.000 2.153 19 R HA -0.139 4.201 4.340 -0.000 0.000 0.252 19 R C 1.790 178.102 176.300 0.020 0.000 1.158 19 R CA 2.228 58.349 56.100 0.035 0.000 0.975 19 R CB -1.234 29.047 30.300 -0.031 0.000 0.871 19 R HN 0.584 nan 8.270 nan 0.000 0.450 20 A N 0.571 123.394 122.820 0.004 0.000 1.855 20 A HA 0.044 4.364 4.320 -0.000 0.000 0.213 20 A C 2.183 179.793 177.584 0.044 0.000 1.195 20 A CA 1.030 53.074 52.037 0.012 0.000 0.610 20 A CB -0.410 18.588 19.000 -0.004 0.000 0.837 20 A HN 0.239 nan 8.150 nan 0.000 0.444 21 R N -1.007 119.541 120.500 0.080 0.000 2.174 21 R HA -0.123 4.217 4.340 -0.000 0.000 0.253 21 R C 1.359 177.697 176.300 0.064 0.000 1.165 21 R CA 1.284 57.437 56.100 0.088 0.000 0.984 21 R CB -0.436 29.941 30.300 0.128 0.000 0.873 21 R HN 0.433 nan 8.270 nan 0.000 0.456 22 M N -0.871 118.766 119.600 0.061 0.000 2.453 22 M HA 0.139 4.619 4.480 -0.000 0.000 0.239 22 M C 0.126 176.444 176.300 0.031 0.000 1.151 22 M CA 0.118 55.446 55.300 0.046 0.000 0.989 22 M CB 0.332 32.964 32.600 0.053 0.000 1.548 22 M HN -0.106 nan 8.290 nan 0.000 0.479 23 A N 0.502 123.337 122.820 0.026 0.000 3.213 23 A HA 0.559 4.879 4.320 -0.000 0.000 0.308 23 A C -0.248 177.345 177.584 0.015 0.000 1.177 23 A CA -0.139 51.908 52.037 0.017 0.000 1.010 23 A CB -0.082 18.925 19.000 0.011 0.000 1.092 23 A HN 0.295 nan 8.150 nan 0.000 0.583 24 T N -1.377 113.187 114.554 0.017 0.000 2.786 24 T HA 0.254 4.604 4.350 -0.000 0.000 0.316 24 T C 0.493 175.202 174.700 0.014 0.000 1.503 24 T CA -0.699 61.410 62.100 0.015 0.000 1.019 24 T CB 1.518 70.396 68.868 0.017 0.000 1.415 24 T HN 0.164 nan 8.240 nan 0.000 0.496 25 K N 1.227 121.634 120.400 0.012 0.000 1.974 25 K HA 0.054 4.374 4.320 -0.000 0.000 0.211 25 K C 2.126 178.734 176.600 0.013 0.000 1.039 25 K CA 1.415 57.709 56.287 0.011 0.000 0.947 25 K CB -0.219 32.286 32.500 0.009 0.000 0.735 25 K HN 0.506 nan 8.250 nan 0.000 0.441 26 N N 0.390 119.097 118.700 0.013 0.000 2.137 26 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 26 N C 1.925 177.446 175.510 0.020 0.000 1.017 26 N CA 1.412 54.471 53.050 0.014 0.000 0.859 26 N CB -0.515 37.979 38.487 0.012 0.000 1.002 26 N HN 0.323 nan 8.380 nan 0.000 0.428 27 G N 2.515 111.328 108.800 0.022 0.000 2.666 27 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.215 27 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.215 27 G C 1.511 176.431 174.900 0.033 0.000 1.294 27 G CA 0.539 45.658 45.100 0.031 0.000 0.811 27 G HN 0.135 nan 8.290 nan 0.000 0.594 28 R N -0.024 120.493 120.500 0.028 0.000 2.206 28 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 28 R C 2.598 178.912 176.300 0.023 0.000 1.117 28 R CA 2.286 58.401 56.100 0.026 0.000 0.915 28 R CB -1.132 29.179 30.300 0.019 0.000 0.888 28 R HN 0.457 nan 8.270 nan 0.000 0.432 29 Q N -0.088 119.723 119.800 0.019 0.000 2.294 29 Q HA -0.213 4.127 4.340 -0.000 0.000 0.215 29 Q C 2.083 178.094 176.000 0.019 0.000 1.000 29 Q CA 2.178 57.991 55.803 0.016 0.000 0.916 29 Q CB -0.300 28.447 28.738 0.014 0.000 0.932 29 Q HN 0.288 nan 8.270 nan 0.000 0.420 30 V N 0.719 120.648 119.914 0.025 0.000 2.223 30 V HA -0.298 3.822 4.120 -0.000 0.000 0.244 30 V C 2.399 178.509 176.094 0.028 0.000 1.045 30 V CA 1.575 63.893 62.300 0.030 0.000 1.000 30 V CB -0.634 31.216 31.823 0.044 0.000 0.635 30 V HN 0.324 nan 8.190 nan 0.000 0.445 31 L N 0.155 121.396 121.223 0.030 0.000 2.064 31 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 31 L C 2.659 179.537 176.870 0.014 0.000 1.077 31 L CA 2.609 57.462 54.840 0.022 0.000 0.766 31 L CB -2.269 39.801 42.059 0.018 0.000 0.890 31 L HN 0.426 nan 8.230 nan 0.000 0.435 32 A N 1.263 124.091 122.820 0.013 0.000 1.842 32 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 32 A C 2.274 179.864 177.584 0.009 0.000 1.206 32 A CA 2.154 54.196 52.037 0.009 0.000 0.630 32 A CB -0.693 18.312 19.000 0.009 0.000 0.839 32 A HN 0.547 nan 8.150 nan 0.000 0.447 33 R N -0.579 119.927 120.500 0.010 0.000 2.303 33 R HA -0.036 4.304 4.340 -0.000 0.000 0.225 33 R C 1.953 178.259 176.300 0.009 0.000 1.114 33 R CA 1.428 57.534 56.100 0.009 0.000 1.007 33 R CB -0.278 30.027 30.300 0.009 0.000 0.861 33 R HN 0.513 nan 8.270 nan 0.000 0.471 34 R N 0.236 120.743 120.500 0.012 0.000 1.950 34 R HA 0.176 4.516 4.340 -0.000 0.000 0.200 34 R C 1.908 178.212 176.300 0.006 0.000 1.476 34 R CA -0.076 56.031 56.100 0.012 0.000 1.145 34 R CB -0.276 30.036 30.300 0.020 0.000 0.942 34 R HN -0.086 nan 8.270 nan 0.000 0.484 35 R N 0.876 121.378 120.500 0.004 0.000 2.288 35 R HA -0.297 4.043 4.340 -0.000 0.000 0.239 35 R C 1.495 177.794 176.300 -0.001 0.000 1.109 35 R CA 2.429 58.528 56.100 -0.002 0.000 0.896 35 R CB -1.054 29.244 30.300 -0.003 0.000 0.967 35 R HN 0.424 nan 8.270 nan 0.000 0.420 36 A N -0.728 122.092 122.820 0.001 0.000 3.707 36 A HA 0.034 4.354 4.320 -0.000 0.000 0.150 36 A C 1.159 178.744 177.584 0.002 0.000 1.404 36 A CA 1.113 53.151 52.037 0.001 0.000 0.977 36 A CB -0.633 18.368 19.000 0.002 0.000 1.174 36 A HN 0.410 nan 8.150 nan 0.000 0.547 37 K N -0.920 119.482 120.400 0.003 0.000 2.182 37 K HA -0.286 4.034 4.320 -0.000 0.000 0.198 37 K C 1.038 177.639 176.600 0.002 0.000 0.729 37 K CA 1.844 58.133 56.287 0.003 0.000 1.092 37 K CB -1.760 30.742 32.500 0.004 0.000 0.917 37 K HN 0.754 nan 8.250 nan 0.000 0.665 38 G N 0.061 108.862 108.800 0.002 0.000 2.356 38 G HA2 0.298 4.258 3.960 -0.000 0.000 0.298 38 G HA3 0.298 4.258 3.960 -0.000 0.000 0.298 38 G C 0.333 175.233 174.900 0.001 0.000 1.145 38 G CA -0.378 44.723 45.100 0.002 0.000 0.850 38 G HN 0.196 nan 8.290 nan 0.000 0.487 39 R N 2.004 122.504 120.500 -0.000 0.000 2.133 39 R HA -0.028 4.312 4.340 -0.000 0.000 0.247 39 R C 1.981 178.279 176.300 -0.002 0.000 1.151 39 R CA 1.079 57.178 56.100 -0.002 0.000 0.971 39 R CB -0.817 29.481 30.300 -0.003 0.000 0.866 39 R HN 1.035 nan 8.270 nan 0.000 0.447 40 A N 0.805 123.625 122.820 -0.000 0.000 1.925 40 A HA -0.279 4.041 4.320 -0.000 0.000 0.334 40 A C 0.909 178.492 177.584 -0.002 0.000 1.198 40 A CA 0.791 52.829 52.037 0.001 0.000 1.548 40 A CB 0.053 19.057 19.000 0.005 0.000 0.680 40 A HN 0.254 nan 8.150 nan 0.000 0.235 41 R N 0.672 121.170 120.500 -0.003 0.000 2.072 41 R HA 0.151 4.491 4.340 -0.000 0.000 0.221 41 R C 0.476 176.764 176.300 -0.020 0.000 1.166 41 R CA 1.328 57.421 56.100 -0.011 0.000 0.917 41 R CB -0.581 29.712 30.300 -0.011 0.000 0.815 41 R HN 0.749 nan 8.270 nan 0.000 0.444 42 L N 1.503 122.716 121.223 -0.016 0.000 2.319 42 L HA 0.241 4.581 4.340 -0.000 0.000 0.281 42 L C 0.435 177.302 176.870 -0.006 0.000 1.005 42 L CA 0.167 54.980 54.840 -0.044 0.000 0.828 42 L CB 1.586 43.602 42.059 -0.072 0.000 1.227 42 L HN 0.385 nan 8.230 nan 0.000 0.415 43 T N 0.462 114.997 114.554 -0.033 0.000 3.188 43 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 43 T C 0.744 175.498 174.700 0.089 0.000 1.077 43 T CA 0.675 62.819 62.100 0.073 0.000 0.967 43 T CB -0.114 68.769 68.868 0.024 0.000 1.006 43 T HN 0.387 nan 8.240 nan 0.000 0.552 44 V N -3.160 116.524 119.914 -0.383 0.000 4.655 44 V HA 0.371 4.491 4.120 -0.000 0.000 0.145 44 V C 0.997 176.204 176.094 -1.478 0.000 1.292 44 V CA -0.206 61.345 62.300 -1.249 0.000 1.119 44 V CB -0.335 31.003 31.823 -0.809 0.000 1.286 44 V HN 0.298 nan 8.190 nan 0.000 0.626 45 S N 2.209 117.296 115.700 -1.022 0.000 2.558 45 S HA 0.068 4.538 4.470 -0.000 0.000 0.297 45 S C 0.536 175.167 174.600 0.052 0.000 1.283 45 S CA 0.215 58.164 58.200 -0.418 0.000 1.044 45 S CB 0.191 63.261 63.200 -0.216 0.000 0.789 45 S HN 0.758 nan 8.310 nan 0.000 0.500 46 K N 0.000 120.587 120.400 0.311 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 46 K CA 0.000 56.485 56.287 0.330 0.000 0.838 46 K CB 0.000 32.638 32.500 0.229 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543