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 1w7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcPRILIRcK QDSDcLAGcV cGPNGFcGSP A 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 c N 3.301 121.905 118.600 0.007 0.000 2.435 2 c HA 0.689 5.261 4.570 0.002 0.000 0.375 2 c C -1.565 172.530 174.090 0.009 0.000 1.281 2 c CA -1.665 54.670 56.329 0.011 0.000 1.963 2 c CB 0.355 42.874 42.510 0.015 0.000 2.490 2 c HN 0.314 nan 8.230 nan 0.000 0.557 3 P HA 0.147 nan 4.420 nan 0.000 0.266 3 P C 0.024 177.330 177.300 0.009 0.000 1.193 3 P CA 0.286 63.392 63.100 0.009 0.000 0.770 3 P CB 0.318 32.025 31.700 0.012 0.000 0.836 4 R N 1.467 121.969 120.500 0.003 0.000 2.480 4 R HA 0.240 4.582 4.340 0.002 0.000 0.277 4 R C 0.241 176.541 176.300 -0.001 0.000 1.008 4 R CA -0.293 55.805 56.100 -0.004 0.000 1.090 4 R CB -0.344 29.948 30.300 -0.013 0.000 1.234 4 R HN 0.490 nan 8.270 nan 0.000 0.549 5 I N 1.853 122.431 120.570 0.013 0.000 2.556 5 I HA -0.005 4.167 4.170 0.002 0.000 0.284 5 I C 0.500 176.644 176.117 0.044 0.000 1.114 5 I CA -0.030 61.284 61.300 0.023 0.000 1.418 5 I CB 0.718 38.733 38.000 0.026 0.000 1.394 5 I HN -0.057 nan 8.210 nan 0.000 0.552 6 L N 7.930 129.185 121.223 0.055 0.000 2.369 6 L HA 0.377 4.718 4.340 0.002 0.000 0.279 6 L C -0.260 176.720 176.870 0.184 0.000 1.108 6 L CA 0.105 55.021 54.840 0.126 0.000 0.852 6 L CB 0.044 42.165 42.059 0.102 0.000 1.169 6 L HN 0.484 nan 8.230 nan 0.000 0.452 7 I N 4.116 124.823 120.570 0.228 0.000 2.499 7 I HA 0.382 4.553 4.170 0.002 0.000 0.288 7 I C -0.090 176.079 176.117 0.087 0.000 1.048 7 I CA -0.682 60.695 61.300 0.129 0.000 1.062 7 I CB 2.140 40.185 38.000 0.074 0.000 1.238 7 I HN 0.558 nan 8.210 nan 0.000 0.426 8 R N 4.088 124.553 120.500 -0.059 0.000 2.490 8 R HA 0.668 5.009 4.340 0.002 0.000 0.278 8 R C -0.723 175.495 176.300 -0.137 0.000 1.069 8 R CA -0.282 55.665 56.100 -0.254 0.000 1.080 8 R CB 1.407 31.519 30.300 -0.313 0.000 1.030 8 R HN 0.837 nan 8.270 nan 0.000 0.491 9 c N -0.446 118.066 118.600 -0.147 0.000 3.241 9 c HA 0.503 5.074 4.570 0.002 0.000 0.312 9 c C 0.510 174.554 174.090 -0.076 0.000 1.350 9 c CA -0.977 55.306 56.329 -0.076 0.000 1.415 9 c CB 2.070 44.560 42.510 -0.034 0.000 1.770 9 c HN 0.864 nan 8.230 nan 0.000 0.466 10 K N -0.019 120.351 120.400 -0.048 0.000 2.399 10 K HA 0.198 4.519 4.320 0.002 0.000 0.196 10 K C 0.366 176.952 176.600 -0.023 0.000 1.117 10 K CA 0.425 56.688 56.287 -0.039 0.000 0.965 10 K CB 0.438 32.917 32.500 -0.035 0.000 0.983 10 K HN 0.878 nan 8.250 nan 0.000 0.531 11 Q N -0.641 119.149 119.800 -0.017 0.000 2.565 11 Q HA 0.241 4.583 4.340 0.002 0.000 0.294 11 Q C -0.979 175.019 176.000 -0.004 0.000 1.005 11 Q CA -0.676 55.122 55.803 -0.008 0.000 0.771 11 Q CB 1.158 29.892 28.738 -0.008 0.000 1.486 11 Q HN -0.255 nan 8.270 nan 0.000 0.422 12 D N 0.966 121.366 120.400 0.001 0.000 2.178 12 D HA -0.127 4.514 4.640 0.002 0.000 0.202 12 D C 1.805 178.108 176.300 0.005 0.000 0.974 12 D CA 2.042 56.045 54.000 0.005 0.000 0.841 12 D CB 0.021 40.825 40.800 0.006 0.000 0.953 12 D HN 0.635 nan 8.370 nan 0.000 0.478 13 S N 0.189 115.890 115.700 0.002 0.000 2.507 13 S HA -0.111 4.360 4.470 0.002 0.000 0.235 13 S C 1.258 175.858 174.600 0.001 0.000 0.988 13 S CA 0.582 58.783 58.200 0.001 0.000 0.944 13 S CB -0.016 63.184 63.200 -0.000 0.000 0.762 13 S HN 0.009 nan 8.310 nan 0.000 0.526 14 D N 0.978 121.377 120.400 -0.001 0.000 2.312 14 D HA 0.110 4.752 4.640 0.002 0.000 0.211 14 D C 0.520 176.823 176.300 0.004 0.000 0.964 14 D CA 0.250 54.248 54.000 -0.003 0.000 0.877 14 D CB -0.321 40.473 40.800 -0.010 0.000 0.924 14 D HN 0.424 nan 8.370 nan 0.000 0.515 15 c N 0.338 118.943 118.600 0.009 0.000 2.335 15 c HA 0.447 5.018 4.570 0.002 0.000 0.363 15 c C 1.042 175.140 174.090 0.014 0.000 1.198 15 c CA -1.085 55.254 56.329 0.016 0.000 2.279 15 c CB 0.903 43.426 42.510 0.022 0.000 2.334 15 c HN 0.128 nan 8.230 nan 0.000 0.559 16 L N 1.657 122.890 121.223 0.017 0.000 2.475 16 L HA 0.355 4.696 4.340 0.002 0.000 0.250 16 L C 0.990 177.867 176.870 0.012 0.000 1.224 16 L CA -0.238 54.610 54.840 0.013 0.000 0.821 16 L CB -0.008 42.060 42.059 0.015 0.000 1.141 16 L HN 0.835 nan 8.230 nan 0.000 0.494 17 A N 0.373 123.199 122.820 0.009 0.000 2.511 17 A HA 0.400 4.721 4.320 0.002 0.000 0.242 17 A C 1.079 178.668 177.584 0.009 0.000 1.069 17 A CA 0.532 52.574 52.037 0.008 0.000 0.763 17 A CB -0.334 18.669 19.000 0.007 0.000 1.001 17 A HN 1.085 nan 8.150 nan 0.000 0.498 18 G N 0.375 109.180 108.800 0.009 0.000 2.175 18 G HA2 -0.219 3.742 3.960 0.002 0.000 0.244 18 G HA3 -0.219 3.742 3.960 0.002 0.000 0.244 18 G C 0.221 175.128 174.900 0.011 0.000 0.982 18 G CA 0.189 45.294 45.100 0.009 0.000 0.641 18 G HN 1.220 nan 8.290 nan 0.000 0.527 19 c N -0.068 118.541 118.600 0.014 0.000 2.562 19 c HA 0.929 5.501 4.570 0.002 0.000 0.332 19 c C 0.682 174.783 174.090 0.018 0.000 1.201 19 c CA -0.269 56.071 56.329 0.018 0.000 1.803 19 c CB 1.538 44.062 42.510 0.024 0.000 2.328 19 c HN 1.144 nan 8.230 nan 0.000 0.500 20 V N -0.816 119.111 119.914 0.022 0.000 3.074 20 V HA 0.699 4.820 4.120 0.002 0.000 0.314 20 V C -0.436 175.676 176.094 0.029 0.000 1.117 20 V CA -0.745 61.567 62.300 0.021 0.000 1.014 20 V CB 1.223 33.057 31.823 0.018 0.000 1.057 20 V HN 1.018 nan 8.190 nan 0.000 0.438 21 c N 2.985 121.599 118.600 0.024 0.000 2.256 21 c HA 0.760 5.331 4.570 0.002 0.000 0.333 21 c C 1.214 175.324 174.090 0.033 0.000 1.183 21 c CA 0.331 56.677 56.329 0.028 0.000 1.692 21 c CB -1.234 41.282 42.510 0.009 0.000 2.274 21 c HN 1.393 nan 8.230 nan 0.000 0.509 22 G N 6.857 115.690 108.800 0.054 0.000 2.667 22 G HA2 0.300 4.262 3.960 0.002 0.000 0.250 22 G HA3 0.300 4.262 3.960 0.002 0.000 0.250 22 G C -0.921 174.008 174.900 0.049 0.000 1.212 22 G CA -0.520 44.613 45.100 0.056 0.000 0.874 22 G HN 0.621 nan 8.290 nan 0.000 0.561 23 P HA -0.127 nan 4.420 nan 0.000 0.222 23 P C 1.214 178.542 177.300 0.048 0.000 1.147 23 P CA 1.011 64.131 63.100 0.034 0.000 0.790 23 P CB 0.034 31.751 31.700 0.029 0.000 0.780 24 N N 0.072 118.824 118.700 0.087 0.000 2.550 24 N HA -0.038 4.703 4.740 0.002 0.000 0.186 24 N C 1.384 176.974 175.510 0.133 0.000 1.110 24 N CA 1.156 54.297 53.050 0.152 0.000 0.912 24 N CB -1.443 37.175 38.487 0.218 0.000 0.968 24 N HN 0.207 nan 8.380 nan 0.000 0.448 25 G N -1.275 107.542 108.800 0.028 0.000 2.153 25 G HA2 -0.265 3.697 3.960 0.002 0.000 0.252 25 G HA3 -0.265 3.697 3.960 0.002 0.000 0.252 25 G C -0.464 174.270 174.900 -0.277 0.000 0.994 25 G CA 0.348 45.371 45.100 -0.128 0.000 0.698 25 G HN 0.366 nan 8.290 nan 0.000 0.521 26 F N -0.302 119.648 119.950 -0.000 0.000 2.522 26 F HA 0.573 5.100 4.527 -0.000 0.000 0.324 26 F C 1.188 176.988 175.800 -0.000 0.000 1.077 26 F CA -1.151 56.849 58.000 -0.000 0.000 0.944 26 F CB 1.308 40.308 39.000 -0.000 0.000 1.175 26 F HN 0.099 nan 8.300 nan 0.000 0.468 27 c N 2.275 120.996 118.600 0.201 0.000 2.648 27 c HA 0.601 5.172 4.570 0.002 0.000 0.419 27 c C 0.849 174.998 174.090 0.098 0.000 1.352 27 c CA -0.149 56.247 56.329 0.111 0.000 1.816 27 c CB -1.144 41.414 42.510 0.080 0.000 2.598 27 c HN 0.962 nan 8.230 nan 0.000 0.598 28 G N 2.021 110.859 108.800 0.064 0.000 2.649 28 G HA2 0.546 4.507 3.960 0.002 0.000 0.290 28 G HA3 0.546 4.507 3.960 0.002 0.000 0.290 28 G C -1.167 173.749 174.900 0.028 0.000 1.426 28 G CA -0.395 44.730 45.100 0.042 0.000 0.794 28 G HN 0.644 nan 8.290 nan 0.000 0.483 29 S N 1.982 117.693 115.700 0.018 0.000 2.549 29 S HA 0.442 4.914 4.470 0.002 0.000 0.283 29 S C -1.566 173.042 174.600 0.013 0.000 1.320 29 S CA -0.464 57.744 58.200 0.013 0.000 1.058 29 S CB 1.056 64.260 63.200 0.007 0.000 0.882 29 S HN 0.579 nan 8.310 nan 0.000 0.498 30 P HA 0.605 nan 4.420 nan 0.000 0.279 30 P C -0.112 177.193 177.300 0.008 0.000 1.282 30 P CA -0.230 62.876 63.100 0.011 0.000 0.788 30 P CB 0.176 31.882 31.700 0.010 0.000 1.139 31 A N 0.000 122.824 122.820 0.007 0.000 2.254 31 A HA 0.000 4.321 4.320 0.002 0.000 0.244 31 A CA 0.000 52.040 52.037 0.005 0.000 0.836 31 A CB 0.000 19.003 19.000 0.004 0.000 0.831 31 A HN 0.000 nan 8.150 nan 0.000 0.486