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 1h9h_1_I DATA FIRST_RESID 1 DATA SEQUENCE GcPRILIRcK QDSDSLAGcV cGPNGFSGSP 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 c N 1.811 120.415 118.600 0.007 0.000 2.396 2 c HA 0.835 5.405 4.570 -0.000 0.000 0.321 2 c C -2.182 171.912 174.090 0.008 0.000 1.233 2 c CA -1.487 54.848 56.329 0.009 0.000 1.440 2 c CB 0.538 43.056 42.510 0.013 0.000 2.110 2 c HN 0.602 nan 8.230 nan 0.000 0.473 3 P HA 0.273 nan 4.420 nan 0.000 0.269 3 P C -0.239 177.065 177.300 0.007 0.000 1.215 3 P CA 0.032 63.136 63.100 0.007 0.000 0.780 3 P CB 0.415 32.120 31.700 0.008 0.000 0.898 4 R N 1.208 121.709 120.500 0.003 0.000 3.081 4 R HA 0.299 4.639 4.340 -0.000 0.000 0.280 4 R C 0.555 176.854 176.300 -0.002 0.000 1.372 4 R CA -0.359 55.740 56.100 -0.002 0.000 1.242 4 R CB -0.585 29.711 30.300 -0.007 0.000 1.316 4 R HN 0.515 nan 8.270 nan 0.000 0.585 5 I N 0.687 121.262 120.570 0.007 0.000 2.519 5 I HA 0.119 4.289 4.170 -0.000 0.000 0.287 5 I C -0.315 175.815 176.117 0.022 0.000 1.047 5 I CA -0.485 60.823 61.300 0.012 0.000 1.381 5 I CB 0.838 38.848 38.000 0.017 0.000 1.417 5 I HN 0.134 nan 8.210 nan 0.000 0.540 6 L N 8.685 129.922 121.223 0.024 0.000 2.278 6 L HA 0.470 4.810 4.340 -0.000 0.000 0.287 6 L C -1.021 175.904 176.870 0.091 0.000 1.072 6 L CA -0.213 54.658 54.840 0.050 0.000 0.819 6 L CB 0.260 42.332 42.059 0.022 0.000 1.176 6 L HN 0.559 nan 8.230 nan 0.000 0.435 7 I N 5.462 126.113 120.570 0.134 0.000 2.478 7 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 7 I C -0.283 175.922 176.117 0.147 0.000 1.042 7 I CA -0.705 60.663 61.300 0.114 0.000 1.067 7 I CB 1.908 39.949 38.000 0.068 0.000 1.233 7 I HN 0.565 nan 8.210 nan 0.000 0.431 8 R N 4.558 125.112 120.500 0.089 0.000 2.389 8 R HA 0.484 4.824 4.340 -0.000 0.000 0.295 8 R C -0.622 175.642 176.300 -0.060 0.000 1.075 8 R CA -0.155 55.916 56.100 -0.048 0.000 1.005 8 R CB 0.803 31.055 30.300 -0.079 0.000 0.987 8 R HN 0.800 nan 8.270 nan 0.000 0.452 9 c N -0.001 118.536 118.600 -0.106 0.000 2.889 9 c HA 0.804 5.374 4.570 -0.000 0.000 0.307 9 c C 0.914 174.954 174.090 -0.082 0.000 1.251 9 c CA -0.693 55.599 56.329 -0.063 0.000 1.593 9 c CB 1.497 43.990 42.510 -0.028 0.000 2.104 9 c HN 0.860 nan 8.230 nan 0.000 0.476 10 K N 0.117 120.485 120.400 -0.054 0.000 2.365 10 K HA 0.489 4.809 4.320 -0.000 0.000 0.195 10 K C 0.693 177.273 176.600 -0.035 0.000 1.079 10 K CA 1.295 57.553 56.287 -0.049 0.000 0.979 10 K CB 0.001 32.478 32.500 -0.039 0.000 0.929 10 K HN 1.017 nan 8.250 nan 0.000 0.523 11 Q N -1.967 117.818 119.800 -0.025 0.000 2.687 11 Q HA 0.309 4.649 4.340 -0.000 0.000 0.295 11 Q C -1.161 174.833 176.000 -0.009 0.000 0.920 11 Q CA -0.487 55.307 55.803 -0.015 0.000 0.766 11 Q CB 0.944 29.675 28.738 -0.013 0.000 1.467 11 Q HN -0.087 nan 8.270 nan 0.000 0.415 12 D N 0.965 121.362 120.400 -0.004 0.000 2.218 12 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 12 D C 1.749 178.050 176.300 0.002 0.000 0.976 12 D CA 2.053 56.054 54.000 0.001 0.000 0.853 12 D CB 0.033 40.834 40.800 0.003 0.000 0.939 12 D HN 0.616 nan 8.370 nan 0.000 0.481 13 S N -0.132 115.568 115.700 -0.000 0.000 2.555 13 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 13 S C 1.203 175.804 174.600 0.001 0.000 0.978 13 S CA 0.407 58.607 58.200 0.001 0.000 0.934 13 S CB 0.102 63.302 63.200 -0.001 0.000 0.766 13 S HN -0.023 nan 8.310 nan 0.000 0.533 14 D N 1.994 122.394 120.400 -0.000 0.000 2.347 14 D HA 0.101 4.741 4.640 -0.000 0.000 0.215 14 D C 0.386 176.691 176.300 0.008 0.000 0.976 14 D CA 0.413 54.414 54.000 0.001 0.000 0.884 14 D CB 0.187 40.984 40.800 -0.005 0.000 0.915 14 D HN 0.561 nan 8.370 nan 0.000 0.526 15 S N -0.040 115.667 115.700 0.010 0.000 2.593 15 S HA 0.493 4.963 4.470 -0.000 0.000 0.297 15 S C 0.140 174.748 174.600 0.014 0.000 1.112 15 S CA -0.946 57.264 58.200 0.017 0.000 1.043 15 S CB 2.057 65.268 63.200 0.019 0.000 1.054 15 S HN -0.091 nan 8.310 nan 0.000 0.516 16 L N 1.793 123.026 121.223 0.016 0.000 2.473 16 L HA 0.407 4.747 4.340 -0.000 0.000 0.268 16 L C 1.000 177.877 176.870 0.011 0.000 1.215 16 L CA 0.056 54.903 54.840 0.013 0.000 0.823 16 L CB -0.001 42.066 42.059 0.013 0.000 1.099 16 L HN 0.950 nan 8.230 nan 0.000 0.483 17 A N 1.724 124.550 122.820 0.009 0.000 2.584 17 A HA 0.351 4.671 4.320 -0.000 0.000 0.239 17 A C 1.312 178.902 177.584 0.008 0.000 1.043 17 A CA 0.671 52.713 52.037 0.008 0.000 0.756 17 A CB -0.875 18.129 19.000 0.006 0.000 0.963 17 A HN 1.286 nan 8.150 nan 0.000 0.511 18 G N 0.606 109.411 108.800 0.008 0.000 2.199 18 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 18 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 18 G C 0.313 175.219 174.900 0.011 0.000 0.982 18 G CA 0.303 45.408 45.100 0.009 0.000 0.632 18 G HN 1.404 nan 8.290 nan 0.000 0.529 19 c N 0.443 119.051 118.600 0.013 0.000 2.470 19 c HA 0.911 5.481 4.570 -0.000 0.000 0.341 19 c C 0.735 174.835 174.090 0.017 0.000 1.190 19 c CA -0.357 55.983 56.329 0.018 0.000 1.904 19 c CB 1.349 43.873 42.510 0.023 0.000 2.354 19 c HN 1.112 nan 8.230 nan 0.000 0.509 20 V N -0.883 119.043 119.914 0.021 0.000 3.046 20 V HA 0.660 4.780 4.120 -0.000 0.000 0.316 20 V C -0.204 175.905 176.094 0.024 0.000 1.104 20 V CA -0.782 61.529 62.300 0.018 0.000 1.006 20 V CB 1.100 32.932 31.823 0.015 0.000 1.058 20 V HN 1.046 nan 8.190 nan 0.000 0.440 21 c N 2.987 121.596 118.600 0.016 0.000 2.464 21 c HA 0.701 5.271 4.570 -0.000 0.000 0.370 21 c C 1.265 175.365 174.090 0.017 0.000 1.267 21 c CA 0.461 56.798 56.329 0.013 0.000 1.781 21 c CB -1.263 41.243 42.510 -0.007 0.000 2.431 21 c HN 1.358 nan 8.230 nan 0.000 0.556 22 G N 6.719 115.542 108.800 0.039 0.000 2.634 22 G HA2 0.342 4.302 3.960 -0.000 0.000 0.255 22 G HA3 0.342 4.302 3.960 -0.000 0.000 0.255 22 G C -1.115 173.803 174.900 0.030 0.000 1.205 22 G CA -0.553 44.577 45.100 0.051 0.000 0.884 22 G HN 0.632 nan 8.290 nan 0.000 0.549 23 P HA -0.037 nan 4.420 nan 0.000 0.234 23 P C 0.458 177.768 177.300 0.018 0.000 1.167 23 P CA 0.889 64.001 63.100 0.021 0.000 0.763 23 P CB 0.221 31.937 31.700 0.027 0.000 0.835 24 N N -1.103 117.623 118.700 0.044 0.000 2.204 24 N HA 0.299 5.039 4.740 -0.000 0.000 0.219 24 N C 0.806 176.189 175.510 -0.212 0.000 1.151 24 N CA 0.491 53.554 53.050 0.021 0.000 0.867 24 N CB 0.336 38.943 38.487 0.201 0.000 1.043 24 N HN 0.017 nan 8.380 nan 0.000 0.516 25 G N 0.291 108.969 108.800 -0.203 0.000 2.149 25 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.235 25 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.235 25 G C -0.394 174.174 174.900 -0.553 0.000 1.018 25 G CA -0.227 44.661 45.100 -0.354 0.000 0.728 25 G HN 0.259 nan 8.290 nan 0.000 0.508 26 F N 0.750 120.700 119.950 -0.000 0.000 2.532 26 F HA 0.656 5.183 4.527 -0.000 0.000 0.321 26 F C 0.876 176.676 175.800 -0.000 0.000 1.089 26 F CA -0.906 57.094 58.000 -0.000 0.000 0.926 26 F CB 2.078 41.078 39.000 -0.000 0.000 1.168 26 F HN 0.029 nan 8.300 nan 0.000 0.459 27 S N 1.042 116.854 115.700 0.187 0.000 2.572 27 S HA 0.654 5.124 4.470 -0.000 0.000 0.279 27 S C 0.324 174.983 174.600 0.098 0.000 1.341 27 S CA -0.087 58.175 58.200 0.104 0.000 1.043 27 S CB 0.992 64.236 63.200 0.072 0.000 0.887 27 S HN 0.983 nan 8.310 nan 0.000 0.516 28 G N 0.759 109.597 108.800 0.064 0.000 2.488 28 G HA2 0.466 4.426 3.960 -0.000 0.000 0.301 28 G HA3 0.466 4.426 3.960 -0.000 0.000 0.301 28 G C -1.176 173.743 174.900 0.031 0.000 1.339 28 G CA -0.789 44.338 45.100 0.045 0.000 0.803 28 G HN 0.586 nan 8.290 nan 0.000 0.482 29 S N 1.601 117.314 115.700 0.022 0.000 2.562 29 S HA 0.438 4.908 4.470 -0.000 0.000 0.281 29 S C -1.536 173.074 174.600 0.018 0.000 1.333 29 S CA -0.416 57.794 58.200 0.016 0.000 1.052 29 S CB 0.821 64.028 63.200 0.011 0.000 0.884 29 S HN 0.483 nan 8.310 nan 0.000 0.506 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P CA 0.000 63.108 63.100 0.013 0.000 0.800 30 P CB 0.000 31.706 31.700 0.010 0.000 0.726