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 1tm6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRNDPCPCGS GKKYKQCHGR LQ 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 3.944 3.960 -0.027 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 R N -2.383 118.110 120.500 -0.011 0.000 3.484 2 R HA -0.456 3.890 4.340 0.009 0.000 0.260 2 R C -1.346 174.947 176.300 -0.013 0.000 1.053 2 R CA 0.388 56.487 56.100 -0.002 0.000 0.703 2 R CB -1.157 29.145 30.300 0.003 0.000 1.089 2 R HN 0.017 8.282 8.270 -0.007 0.000 0.459 3 N N -0.495 118.178 118.700 -0.045 0.000 3.034 3 N HA -0.021 4.681 4.740 -0.063 0.000 0.265 3 N C -1.196 174.237 175.510 -0.128 0.000 1.166 3 N CA 0.106 53.101 53.050 -0.092 0.000 1.081 3 N CB -0.381 38.021 38.487 -0.142 0.000 1.378 3 N HN -0.076 8.262 8.380 -0.049 0.013 0.520 4 D N 2.890 123.294 120.400 0.007 0.000 2.736 4 D HA 0.504 5.286 4.640 0.236 0.000 0.293 4 D C -1.205 175.252 176.300 0.261 0.000 1.241 4 D CA -2.673 51.444 54.000 0.194 0.000 0.965 4 D CB 0.519 41.444 40.800 0.208 0.000 0.992 4 D HN -0.456 7.893 8.370 0.023 0.035 0.510 5 P HA -0.180 4.304 4.420 0.106 0.000 0.206 5 P C 0.425 177.896 177.300 0.285 0.000 1.085 5 P CA 1.398 64.604 63.100 0.176 0.000 0.746 5 P CB 0.604 32.347 31.700 0.072 0.000 0.586 6 C N -3.660 115.815 119.300 0.292 0.000 0.168 6 C HA -0.260 4.194 4.460 -0.010 0.000 0.017 6 C C -1.008 174.045 174.990 0.105 0.000 0.171 6 C CA 0.528 59.612 59.018 0.111 0.000 0.499 6 C CB -2.794 24.970 27.740 0.040 0.000 3.212 6 C HN 0.305 8.719 8.230 0.306 0.000 1.118 7 P HA 0.269 4.726 4.420 0.061 0.000 0.259 7 P C -1.396 175.952 177.300 0.080 0.000 1.530 7 P CA 0.403 63.550 63.100 0.080 0.000 1.022 7 P CB -0.180 31.562 31.700 0.071 0.000 1.514 8 C N -1.812 117.555 119.300 0.111 0.000 2.520 8 C HA 0.155 4.651 4.460 0.059 0.000 0.291 8 C C 1.037 176.079 174.990 0.086 0.000 1.364 8 C CA 0.518 59.592 59.018 0.092 0.000 1.781 8 C CB 1.067 28.881 27.740 0.124 0.000 2.171 8 C HN 0.066 8.280 8.230 0.154 0.109 0.516 9 G N 2.770 111.634 108.800 0.106 0.000 2.363 9 G HA2 -0.326 3.703 3.960 0.075 0.000 0.286 9 G HA3 -0.326 3.668 3.960 0.057 0.000 0.286 9 G C -1.492 173.445 174.900 0.062 0.000 0.975 9 G CA 0.799 45.943 45.100 0.074 0.000 1.309 9 G HN -0.088 8.290 8.290 0.145 0.000 0.491 10 S N 0.550 116.293 115.700 0.072 0.000 4.294 10 S HA 0.178 4.672 4.470 0.039 0.000 0.255 10 S C -1.870 172.762 174.600 0.052 0.000 0.997 10 S CA -0.508 57.724 58.200 0.054 0.000 1.177 10 S CB 0.858 64.091 63.200 0.055 0.000 1.907 10 S HN -0.169 8.093 8.310 0.094 0.105 0.510 11 G N -2.327 106.506 108.800 0.054 0.000 2.720 11 G HA2 0.216 4.303 3.960 0.043 0.000 0.295 11 G HA3 0.216 4.194 3.960 0.030 0.000 0.295 11 G C -0.722 174.211 174.900 0.056 0.000 1.437 11 G CA -0.516 44.612 45.100 0.045 0.000 0.886 11 G HN -0.132 8.191 8.290 0.054 0.000 0.509 12 K N 1.027 121.461 120.400 0.057 0.000 8.623 12 K HA -0.712 3.641 4.320 0.055 0.000 0.494 12 K C 1.258 177.911 176.600 0.089 0.000 0.366 12 K CA 3.357 59.680 56.287 0.060 0.000 1.954 12 K CB -0.695 31.828 32.500 0.038 0.000 0.699 12 K HN 0.105 8.425 8.250 0.045 -0.043 0.968 13 K N -1.672 118.776 120.400 0.079 0.000 2.005 13 K HA -0.448 3.893 4.320 0.035 0.000 0.229 13 K C 1.414 178.079 176.600 0.109 0.000 1.050 13 K CA 3.205 59.534 56.287 0.069 0.000 0.994 13 K CB -0.397 32.142 32.500 0.066 0.000 0.736 13 K HN 0.206 8.342 8.250 0.065 0.153 0.448 14 Y N 0.241 120.556 120.300 0.025 0.000 2.073 14 Y HA -0.441 4.154 4.550 0.074 0.000 0.270 14 Y C 2.010 177.931 175.900 0.036 0.000 1.226 14 Y CA 3.138 61.272 58.100 0.058 0.000 1.117 14 Y CB -0.501 38.007 38.460 0.081 0.000 0.939 14 Y HN 0.068 8.786 8.280 0.267 -0.278 0.504 15 K N -2.645 117.968 120.400 0.355 0.000 2.059 15 K HA -0.478 4.014 4.320 0.287 0.000 0.212 15 K C 2.527 179.190 176.600 0.106 0.000 1.050 15 K CA 3.377 59.797 56.287 0.221 0.000 0.927 15 K CB -0.515 32.059 32.500 0.123 0.000 0.714 15 K HN -0.272 8.086 8.250 0.303 0.074 0.447 16 Q N -3.751 116.080 119.800 0.051 0.000 2.311 16 Q HA -0.130 4.209 4.340 -0.002 0.000 0.203 16 Q C 1.405 177.355 176.000 -0.082 0.000 0.954 16 Q CA 2.097 57.894 55.803 -0.009 0.000 0.885 16 Q CB 0.170 28.902 28.738 -0.010 0.000 0.963 16 Q HN 0.185 8.400 8.270 0.069 0.096 0.471 17 C N -2.176 117.034 119.300 -0.149 0.000 2.810 17 C HA 0.085 4.351 4.460 -0.323 0.000 0.283 17 C C 0.565 175.224 174.990 -0.552 0.000 1.408 17 C CA 0.647 59.436 59.018 -0.382 0.000 1.727 17 C CB 0.734 28.204 27.740 -0.449 0.000 2.089 17 C HN 0.264 8.176 8.230 -0.079 0.270 0.608 18 H N -1.258 117.527 119.070 -0.475 0.000 2.594 18 H HA 0.127 4.517 4.556 -0.278 0.000 0.279 18 H C 0.898 176.207 175.328 -0.032 0.000 1.042 18 H CA -0.109 55.646 56.048 -0.488 0.000 1.177 18 H CB 0.725 29.698 29.762 -1.313 0.000 1.524 18 H HN 0.180 7.963 8.280 -0.646 0.109 0.537 19 G N -0.015 108.900 108.800 0.190 0.000 2.459 19 G HA2 -0.041 4.134 3.960 0.359 0.000 0.213 19 G HA3 -0.041 4.092 3.960 0.241 -0.029 0.213 19 G C -0.548 174.428 174.900 0.126 0.000 1.155 19 G CA 0.278 45.534 45.100 0.259 0.000 0.811 19 G HN 0.324 8.470 8.290 0.070 0.186 0.534 20 R N 1.059 121.598 120.500 0.064 0.000 2.491 20 R HA -0.139 4.226 4.340 0.040 0.000 0.283 20 R C -0.892 175.431 176.300 0.040 0.000 1.072 20 R CA 0.806 56.928 56.100 0.037 0.000 1.048 20 R CB 0.605 30.908 30.300 0.006 0.000 0.983 20 R HN -0.557 7.735 8.270 0.038 0.000 0.450 21 L N 3.848 125.093 121.223 0.036 0.000 2.725 21 L HA 0.252 4.614 4.340 0.037 0.000 0.270 21 L C -0.495 176.388 176.870 0.023 0.000 1.422 21 L CA -0.086 54.775 54.840 0.035 0.000 0.770 21 L CB 0.476 42.562 42.059 0.045 0.000 1.081 21 L HN 0.205 8.455 8.230 0.033 0.000 0.527 22 Q N 0.000 119.809 119.800 0.015 0.000 2.315 22 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 22 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 22 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 22 Q HN 0.000 8.277 8.270 0.012 0.000 0.481