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 2nx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSScPQFPS cSPScAPQcS QQccQQP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.086 115.620 115.700 0.009 0.000 2.722 2 S HA 0.236 4.714 4.470 0.013 0.000 0.292 2 S C -0.623 173.988 174.600 0.018 0.000 1.135 2 S CA -0.405 57.803 58.200 0.013 0.000 1.003 2 S CB 0.798 64.006 63.200 0.014 0.000 1.067 2 S HN -0.379 7.936 8.310 0.008 0.000 0.546 3 S N 3.205 118.919 115.700 0.025 0.000 3.530 3 S HA -0.112 4.385 4.470 0.044 0.000 0.618 3 S C -0.476 174.142 174.600 0.031 0.000 0.591 3 S CA 0.255 58.477 58.200 0.036 0.000 1.420 3 S CB 0.245 63.469 63.200 0.040 0.000 0.954 3 S HN 0.380 8.704 8.310 0.023 0.000 0.956 4 S N 2.117 117.838 115.700 0.034 0.000 2.515 4 S HA 0.013 4.496 4.470 0.020 0.000 0.231 4 S C 0.074 174.694 174.600 0.035 0.000 0.987 4 S CA 1.650 59.868 58.200 0.029 0.000 0.936 4 S CB 0.487 63.703 63.200 0.027 0.000 0.766 4 S HN 0.326 8.658 8.310 0.037 0.000 0.528 5 c N 1.461 120.094 118.600 0.055 0.000 2.298 5 c HA 0.464 5.060 4.570 0.044 0.000 0.323 5 c C -1.797 172.306 174.090 0.022 0.000 1.284 5 c CA -2.723 53.645 56.329 0.065 0.000 1.577 5 c CB 0.803 43.407 42.510 0.157 0.000 2.249 5 c HN -0.034 8.169 8.230 0.065 0.066 0.497 6 P HA -0.074 4.313 4.420 -0.055 0.000 0.233 6 P C 0.214 177.392 177.300 -0.203 0.000 1.167 6 P CA 1.029 64.079 63.100 -0.085 0.000 0.770 6 P CB 0.522 32.179 31.700 -0.072 0.000 0.837 7 Q N -2.079 117.493 119.800 -0.380 0.000 2.172 7 Q HA -0.058 3.910 4.340 -0.619 0.000 0.200 7 Q C -0.456 174.859 176.000 -1.142 0.000 0.964 7 Q CA 1.413 56.672 55.803 -0.907 0.000 0.855 7 Q CB -0.059 27.807 28.738 -1.453 0.000 0.918 7 Q HN 0.324 8.388 8.270 -0.271 0.043 0.444 8 F N -3.935 116.015 119.950 -0.000 0.000 2.585 8 F HA 0.408 4.935 4.527 -0.000 0.000 0.319 8 F C -1.801 173.999 175.800 -0.000 0.000 1.165 8 F CA -3.392 54.608 58.000 -0.000 0.000 0.949 8 F CB 1.412 40.411 39.000 -0.000 0.000 1.218 8 F HN -0.865 7.306 8.300 -0.182 0.020 0.453 9 P HA 0.225 4.682 4.420 0.062 0.000 0.245 9 P C -0.808 176.538 177.300 0.077 0.000 1.206 9 P CA 0.824 63.970 63.100 0.076 0.000 0.781 9 P CB 0.611 32.337 31.700 0.043 0.000 0.994 10 S N -2.153 113.605 115.700 0.098 0.000 2.568 10 S HA 0.049 4.546 4.470 0.046 0.000 0.232 10 S C -0.834 173.795 174.600 0.050 0.000 0.975 10 S CA -0.773 57.464 58.200 0.061 0.000 0.949 10 S CB 0.033 63.262 63.200 0.049 0.000 0.829 10 S HN -0.124 8.214 8.310 0.141 0.056 0.479 11 c N 4.156 122.802 118.600 0.076 0.000 2.662 11 c HA -0.161 4.401 4.570 -0.013 0.000 0.402 11 c C 0.169 174.271 174.090 0.019 0.000 1.397 11 c CA 0.771 57.121 56.329 0.036 0.000 1.575 11 c CB -1.347 41.213 42.510 0.083 0.000 2.406 11 c HN -0.436 7.808 8.230 0.124 0.060 0.609 12 S N 8.097 123.794 115.700 -0.004 0.000 2.558 12 S HA -0.031 4.441 4.470 0.003 0.000 0.291 12 S C 0.149 174.750 174.600 0.002 0.000 1.306 12 S CA -0.954 57.245 58.200 -0.003 0.000 1.056 12 S CB 0.769 63.961 63.200 -0.013 0.000 0.836 12 S HN 0.062 8.359 8.310 -0.021 0.000 0.504 13 P HA -0.201 4.226 4.420 0.012 0.000 0.218 13 P C 1.056 178.358 177.300 0.003 0.000 1.146 13 P CA 1.901 65.005 63.100 0.007 0.000 0.820 13 P CB 0.007 31.711 31.700 0.006 0.000 0.778 14 S N 0.110 115.808 115.700 -0.004 0.000 2.383 14 S HA -0.232 4.235 4.470 -0.005 0.000 0.227 14 S C 1.054 175.646 174.600 -0.012 0.000 1.026 14 S CA 2.639 60.835 58.200 -0.008 0.000 0.981 14 S CB -0.137 63.056 63.200 -0.011 0.000 0.818 14 S HN -0.282 7.991 8.310 -0.005 0.034 0.472 15 c N 1.002 119.590 118.600 -0.019 0.000 2.613 15 c HA 0.052 4.602 4.570 -0.033 0.000 0.273 15 c C -1.209 172.874 174.090 -0.012 0.000 1.304 15 c CA -1.072 55.237 56.329 -0.032 0.000 1.702 15 c CB -2.423 40.047 42.510 -0.066 0.000 1.792 15 c HN -0.451 7.660 8.230 -0.018 0.109 0.588 16 A N -0.926 121.898 122.820 0.006 0.000 2.384 16 A HA 0.508 4.900 4.320 0.037 -0.049 0.312 16 A C -2.646 174.950 177.584 0.020 0.000 1.113 16 A CA -2.188 49.865 52.037 0.026 0.000 0.779 16 A CB 1.314 20.336 19.000 0.037 0.000 1.307 16 A HN -0.811 7.133 8.150 0.003 0.208 0.436 17 P HA 0.220 4.671 4.420 0.052 0.000 0.254 17 P C -0.163 177.166 177.300 0.048 0.000 1.494 17 P CA -0.358 62.766 63.100 0.040 0.000 0.961 17 P CB 0.391 32.110 31.700 0.032 0.000 1.493 18 Q N -1.944 117.878 119.800 0.037 0.000 2.268 18 Q HA -0.267 4.093 4.340 0.034 0.000 0.210 18 Q C 0.475 176.520 176.000 0.075 0.000 0.988 18 Q CA 1.150 56.976 55.803 0.039 0.000 0.883 18 Q CB -0.620 28.128 28.738 0.017 0.000 0.911 18 Q HN -0.219 7.985 8.270 0.026 0.081 0.430 19 c N -2.064 116.604 118.600 0.113 0.000 4.300 19 c HA -0.284 4.484 4.570 0.330 0.000 0.304 19 c C -1.125 173.183 174.090 0.363 0.000 1.367 19 c CA 0.218 56.699 56.329 0.252 0.000 2.032 19 c CB -2.938 39.683 42.510 0.184 0.000 1.285 19 c HN -0.012 8.224 8.230 0.088 0.047 0.737 20 S N -0.170 115.594 115.700 0.107 0.000 2.478 20 S HA 0.182 4.781 4.470 0.215 0.000 0.312 20 S C 0.420 174.708 174.600 -0.520 0.000 1.094 20 S CA -1.588 56.606 58.200 -0.010 0.000 1.081 20 S CB 2.883 66.072 63.200 -0.018 0.000 1.007 20 S HN -0.692 7.618 8.310 0.000 0.000 0.475 21 Q N 5.155 124.563 119.800 -0.653 0.000 2.197 21 Q HA -0.437 2.719 4.340 -1.975 0.000 0.207 21 Q C 1.629 177.370 176.000 -0.432 0.000 0.984 21 Q CA 3.963 59.221 55.803 -0.908 0.000 0.869 21 Q CB -0.160 28.502 28.738 -0.127 0.000 0.906 21 Q HN 0.819 9.097 8.270 0.014 0.000 0.426 22 Q N -1.718 117.942 119.800 -0.233 0.000 2.014 22 Q HA -0.272 4.208 4.340 -0.111 -0.207 0.207 22 Q C 1.510 177.418 176.000 -0.154 0.000 0.993 22 Q CA 3.170 58.889 55.803 -0.141 0.000 0.850 22 Q CB -0.599 28.091 28.738 -0.081 0.000 0.916 22 Q HN 0.395 8.530 8.270 -0.181 0.027 0.417 23 c N -2.432 116.066 118.600 -0.170 0.000 2.500 23 c HA -0.075 4.434 4.570 -0.101 0.000 0.279 23 c C 1.875 175.864 174.090 -0.169 0.000 1.288 23 c CA 1.071 57.319 56.329 -0.135 0.000 1.710 23 c CB -0.793 41.657 42.510 -0.100 0.000 2.052 23 c HN -0.167 7.955 8.230 -0.180 0.000 0.488 24 c N -0.707 117.727 118.600 -0.277 0.000 2.425 24 c HA -0.197 4.279 4.570 -0.156 0.000 0.277 24 c C 1.762 175.713 174.090 -0.232 0.000 1.280 24 c CA 1.941 58.107 56.329 -0.272 0.000 1.744 24 c CB -1.713 40.537 42.510 -0.433 0.000 1.989 24 c HN -0.194 7.825 8.230 -0.353 0.000 0.491 25 Q N -2.007 117.622 119.800 -0.285 0.000 2.377 25 Q HA 0.210 4.486 4.340 -0.106 0.000 0.193 25 Q C 0.124 176.065 176.000 -0.099 0.000 0.986 25 Q CA 1.149 56.857 55.803 -0.159 0.000 0.851 25 Q CB 2.442 31.088 28.738 -0.153 0.000 0.986 25 Q HN -0.029 7.873 8.270 -0.385 0.137 0.559 26 Q N -4.399 115.342 119.800 -0.099 0.000 2.687 26 Q HA 0.447 4.752 4.340 -0.059 0.000 0.295 26 Q C -2.762 173.202 176.000 -0.060 0.000 0.920 26 Q CA -2.496 53.270 55.803 -0.063 0.000 0.766 26 Q CB 3.195 31.910 28.738 -0.039 0.000 1.467 26 Q HN -0.464 7.913 8.270 -0.127 -0.183 0.415 27 P HA 0.000 4.396 4.420 -0.041 0.000 0.216 27 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 27 P CB 0.000 31.684 31.700 -0.026 0.000 0.726