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 2jpk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKWGWLAWVD PAYEFIKGFG KGAIKEGNKD KWKNI 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 K HA 0.000 3.906 4.320 -0.690 0.000 0.191 1 K C 0.000 176.045 176.600 -0.925 0.000 0.988 1 K CA 0.000 55.658 56.287 -1.048 0.000 0.838 1 K CB 0.000 31.364 32.500 -1.893 0.000 1.064 2 K N 0.784 120.814 120.400 -0.616 0.000 2.002 2 K HA -0.079 4.087 4.320 -0.257 0.000 0.209 2 K C -0.443 176.004 176.600 -0.254 0.000 1.048 2 K CA 1.532 57.607 56.287 -0.354 0.000 0.930 2 K CB 0.125 32.476 32.500 -0.249 0.000 0.714 2 K HN 0.253 8.170 8.250 -0.556 0.000 0.438 3 W N -3.577 117.446 121.300 -0.462 0.000 6.111 3 W HA -0.096 3.937 4.660 -1.045 0.000 0.409 3 W C -0.271 176.017 176.519 -0.386 0.000 1.586 3 W CA 0.162 57.153 57.345 -0.589 0.000 1.027 3 W CB -2.641 26.607 29.460 -0.353 0.000 2.784 3 W HN -0.113 7.695 8.180 -0.620 0.000 1.485 4 G N -2.361 106.315 108.800 -0.206 0.000 3.314 4 G HA2 -0.148 3.888 3.960 0.127 0.000 0.238 4 G HA3 -0.148 3.799 3.960 -0.021 0.000 0.238 4 G C -0.387 174.592 174.900 0.132 0.000 1.184 4 G CA -0.398 44.709 45.100 0.011 0.000 0.806 4 G HN 0.073 8.126 8.290 -0.396 0.000 0.536 5 W N 0.639 121.970 121.300 0.051 0.000 2.501 5 W HA -0.063 4.567 4.660 -0.049 0.000 0.309 5 W C 1.405 177.988 176.519 0.106 0.000 1.165 5 W CA 0.911 58.273 57.345 0.029 0.000 1.381 5 W CB -0.610 28.865 29.460 0.024 0.000 1.142 5 W HN -0.168 7.832 8.180 -0.136 0.098 0.509 6 L N -4.082 117.330 121.223 0.316 0.000 2.191 6 L HA -0.212 4.244 4.340 0.194 0.000 0.212 6 L C 1.583 178.576 176.870 0.205 0.000 1.103 6 L CA 2.904 57.863 54.840 0.199 0.000 0.769 6 L CB -1.171 40.944 42.059 0.094 0.000 0.908 6 L HN -0.465 7.935 8.230 0.284 0.000 0.438 7 A N -2.616 120.355 122.820 0.251 0.000 2.015 7 A HA -0.189 4.232 4.320 0.168 0.000 0.219 7 A C 0.745 178.523 177.584 0.322 0.000 1.163 7 A CA 2.121 54.314 52.037 0.260 0.000 0.646 7 A CB -0.629 18.544 19.000 0.289 0.000 0.806 7 A HN -0.008 8.264 8.150 0.253 0.030 0.448 8 W N -3.776 117.578 121.300 0.090 0.000 2.704 8 W HA 0.026 4.709 4.660 0.039 0.000 0.266 8 W C 1.293 177.849 176.519 0.061 0.000 1.266 8 W CA 2.380 59.765 57.345 0.066 0.000 1.377 8 W CB 0.667 30.176 29.460 0.083 0.000 1.082 8 W HN -0.671 7.720 8.180 0.580 0.137 0.608 9 V N -0.697 119.399 119.914 0.303 0.000 2.788 9 V HA -0.435 3.814 4.120 0.214 0.000 0.251 9 V C 1.495 177.697 176.094 0.180 0.000 1.068 9 V CA 3.917 66.349 62.300 0.219 0.000 1.090 9 V CB -0.534 31.406 31.823 0.195 0.000 0.710 9 V HN -0.344 7.949 8.190 0.331 0.096 0.467 10 D N 0.902 121.391 120.400 0.147 0.000 2.108 10 D HA -0.157 4.546 4.640 0.105 0.000 0.190 10 D C -0.260 176.110 176.300 0.117 0.000 0.995 10 D CA 5.365 59.433 54.000 0.113 0.000 0.834 10 D CB -1.757 39.094 40.800 0.085 0.000 0.967 10 D HN 0.127 8.477 8.370 0.166 0.119 0.446 11 P HA -0.025 4.441 4.420 0.077 0.000 0.226 11 P C 0.201 177.530 177.300 0.048 0.000 1.153 11 P CA 1.612 64.735 63.100 0.038 0.000 0.777 11 P CB -0.391 31.268 31.700 -0.068 0.000 0.794 12 A N -0.670 122.190 122.820 0.066 0.000 1.832 12 A HA -0.217 4.083 4.320 -0.033 0.000 0.214 12 A C 1.807 179.495 177.584 0.175 0.000 1.204 12 A CA 2.695 54.776 52.037 0.073 0.000 0.606 12 A CB -0.846 18.210 19.000 0.093 0.000 0.849 12 A HN -0.704 7.345 8.150 0.087 0.153 0.445 13 Y N -0.702 119.653 120.300 0.092 0.000 2.151 13 Y HA -0.511 4.095 4.550 0.094 0.000 0.284 13 Y C 2.288 178.258 175.900 0.118 0.000 1.166 13 Y CA 4.300 62.458 58.100 0.095 0.000 1.163 13 Y CB 0.277 38.781 38.460 0.073 0.000 0.974 13 Y HN 0.046 8.519 8.280 0.321 0.000 0.511 14 E N -2.288 118.092 120.200 0.299 0.000 2.204 14 E HA -0.427 4.061 4.350 0.230 0.000 0.195 14 E C 2.270 179.008 176.600 0.231 0.000 0.990 14 E CA 2.497 59.039 56.400 0.235 0.000 0.821 14 E CB -0.455 29.363 29.700 0.197 0.000 0.750 14 E HN -0.569 7.957 8.360 0.290 0.009 0.477 15 F N 0.252 120.227 119.950 0.042 0.000 2.113 15 F HA -0.269 4.300 4.527 0.070 0.000 0.297 15 F C 1.306 177.142 175.800 0.060 0.000 1.103 15 F CA 3.312 61.328 58.000 0.026 0.000 1.248 15 F CB 0.248 39.202 39.000 -0.077 0.000 0.999 15 F HN -0.372 7.975 8.300 0.344 0.160 0.475 16 I N -1.666 118.971 120.570 0.111 0.000 2.454 16 I HA -0.529 3.677 4.170 0.060 0.000 0.254 16 I C 2.243 178.353 176.117 -0.011 0.000 1.156 16 I CA 3.691 64.995 61.300 0.007 0.000 1.433 16 I CB -0.457 37.460 38.000 -0.138 0.000 1.082 16 I HN -0.512 7.773 8.210 0.124 0.000 0.432 17 K N -0.919 119.486 120.400 0.009 0.000 2.209 17 K HA -0.257 4.072 4.320 0.014 0.000 0.204 17 K C 1.102 177.706 176.600 0.007 0.000 1.048 17 K CA 2.398 58.701 56.287 0.026 0.000 0.940 17 K CB -0.474 32.074 32.500 0.080 0.000 0.729 17 K HN -0.535 7.602 8.250 0.040 0.137 0.451 18 G N -2.842 105.953 108.800 -0.007 0.000 2.798 18 G HA2 0.084 4.010 3.960 -0.057 0.000 0.200 18 G HA3 0.084 4.002 3.960 -0.071 0.000 0.200 18 G C 1.529 176.368 174.900 -0.101 0.000 1.092 18 G CA 0.279 45.345 45.100 -0.057 0.000 0.800 18 G HN -0.547 7.598 8.290 0.005 0.148 0.566 19 F N 2.221 122.019 119.950 -0.254 0.000 2.206 19 F HA -0.126 4.270 4.527 -0.217 0.000 0.298 19 F C 0.783 176.510 175.800 -0.122 0.000 1.090 19 F CA 2.632 60.495 58.000 -0.228 0.000 1.323 19 F CB 0.914 39.729 39.000 -0.308 0.000 1.028 19 F HN 0.234 8.574 8.300 0.068 0.000 0.492 20 G N -2.850 105.992 108.800 0.071 0.000 4.828 20 G HA2 0.391 4.362 3.960 0.018 0.000 0.294 20 G HA3 0.391 4.372 3.960 0.035 0.000 0.294 20 G C -0.588 174.308 174.900 -0.006 0.000 1.288 20 G CA -0.421 44.695 45.100 0.027 0.000 0.987 20 G HN -0.278 7.927 8.290 0.070 0.127 0.587 21 K N 0.560 120.949 120.400 -0.019 0.000 2.360 21 K HA -0.150 4.165 4.320 -0.008 0.000 0.201 21 K C 0.150 176.745 176.600 -0.009 0.000 1.046 21 K CA 1.555 57.833 56.287 -0.015 0.000 0.945 21 K CB -0.356 32.130 32.500 -0.024 0.000 0.750 21 K HN -0.602 7.628 8.250 -0.033 0.000 0.464 22 G N -1.173 107.620 108.800 -0.012 0.000 4.951 22 G HA2 0.061 4.022 3.960 0.000 0.000 0.282 22 G HA3 0.061 4.015 3.960 -0.010 0.000 0.282 22 G C -1.829 173.070 174.900 -0.000 0.000 1.301 22 G CA -0.204 44.892 45.100 -0.006 0.000 0.975 22 G HN -0.363 7.864 8.290 -0.017 0.053 0.589 23 A N 1.100 123.923 122.820 0.004 0.000 3.200 23 A HA 0.181 4.508 4.320 0.013 0.000 0.274 23 A C -0.843 176.748 177.584 0.012 0.000 1.220 23 A CA 0.525 52.568 52.037 0.010 0.000 0.904 23 A CB 0.771 19.779 19.000 0.013 0.000 1.415 23 A HN -0.356 7.795 8.150 0.002 0.000 0.630 24 I N 1.359 121.941 120.570 0.019 0.000 2.876 24 I HA -0.137 4.038 4.170 0.008 0.000 0.264 24 I C 0.341 176.482 176.117 0.039 0.000 1.204 24 I CA 1.160 62.475 61.300 0.026 0.000 1.485 24 I CB -0.381 37.645 38.000 0.045 0.000 1.103 24 I HN 0.100 8.323 8.210 0.022 0.000 0.446 25 K N -1.639 118.786 120.400 0.042 0.000 2.155 25 K HA -0.227 4.134 4.320 0.068 0.000 0.203 25 K C 0.239 176.862 176.600 0.039 0.000 1.052 25 K CA 1.839 58.156 56.287 0.050 0.000 0.948 25 K CB -0.516 32.010 32.500 0.043 0.000 0.728 25 K HN -0.297 7.945 8.250 0.035 0.029 0.448 26 E N -2.468 117.749 120.200 0.029 0.000 2.152 26 E HA -0.128 4.238 4.350 0.027 0.000 0.192 26 E C -0.017 176.595 176.600 0.021 0.000 0.983 26 E CA 1.656 58.072 56.400 0.025 0.000 0.818 26 E CB 0.075 29.791 29.700 0.026 0.000 0.758 26 E HN -0.106 8.249 8.360 0.026 0.021 0.467 27 G N -2.715 106.093 108.800 0.013 0.000 2.534 27 G HA2 0.008 3.971 3.960 0.005 0.000 0.220 27 G HA3 0.008 3.958 3.960 -0.016 0.000 0.220 27 G C -0.739 174.165 174.900 0.007 0.000 1.699 27 G CA -0.280 44.821 45.100 0.001 0.000 0.769 27 G HN -0.741 7.449 8.290 0.014 0.108 0.632 28 N N 2.261 120.964 118.700 0.005 0.000 2.605 28 N HA -0.068 4.682 4.740 0.018 0.000 0.282 28 N C 0.368 175.909 175.510 0.052 0.000 1.206 28 N CA 0.269 53.335 53.050 0.026 0.000 1.074 28 N CB -1.662 36.849 38.487 0.040 0.000 1.434 28 N HN 0.247 8.620 8.380 -0.011 0.000 0.506 29 K N 1.579 122.006 120.400 0.045 0.000 1.991 29 K HA -0.160 4.230 4.320 0.115 0.000 0.208 29 K C 0.761 177.424 176.600 0.105 0.000 1.038 29 K CA 3.082 59.421 56.287 0.087 0.000 0.943 29 K CB 0.371 32.912 32.500 0.068 0.000 0.736 29 K HN -0.153 8.083 8.250 0.024 0.029 0.440 30 D N -2.728 117.648 120.400 -0.040 0.000 3.038 30 D HA 0.070 4.445 4.640 -0.440 0.000 0.243 30 D C -0.226 175.814 176.300 -0.432 0.000 1.245 30 D CA -0.977 52.825 54.000 -0.331 0.000 0.871 30 D CB -2.376 38.236 40.800 -0.314 0.000 1.089 30 D HN 0.209 8.556 8.370 -0.037 0.000 0.464 31 K N -2.609 117.670 120.400 -0.202 0.000 2.314 31 K HA 0.058 4.304 4.320 -0.124 0.000 0.198 31 K C 1.720 178.271 176.600 -0.082 0.000 1.045 31 K CA 1.091 57.319 56.287 -0.099 0.000 0.988 31 K CB -0.101 32.425 32.500 0.043 0.000 0.783 31 K HN -0.605 7.529 8.250 -0.032 0.096 0.484 32 W N -0.337 120.977 121.300 0.024 0.000 2.465 32 W HA -0.154 4.520 4.660 0.022 0.000 0.268 32 W C 0.693 177.222 176.519 0.016 0.000 1.242 32 W CA 1.638 58.994 57.345 0.020 0.000 1.248 32 W CB -1.151 28.318 29.460 0.016 0.000 1.118 32 W HN -0.077 8.032 8.180 -0.069 0.030 0.587 33 K N -0.842 119.147 120.400 -0.685 0.000 2.283 33 K HA -0.225 3.887 4.320 -0.347 0.000 0.202 33 K C 0.681 177.161 176.600 -0.201 0.000 1.048 33 K CA 1.888 57.835 56.287 -0.567 0.000 0.948 33 K CB -0.681 31.310 32.500 -0.849 0.000 0.742 33 K HN -0.182 7.308 8.250 -1.210 0.034 0.458 34 N N -2.803 115.806 118.700 -0.152 0.000 2.314 34 N HA -0.044 4.654 4.740 -0.070 0.000 0.200 34 N C -1.276 174.230 175.510 -0.006 0.000 1.135 34 N CA 0.693 53.701 53.050 -0.069 0.000 0.835 34 N CB 1.149 39.597 38.487 -0.066 0.000 0.989 34 N HN -0.545 7.566 8.380 -0.194 0.152 0.478 35 I N 0.000 120.592 120.570 0.036 0.000 0.000 35 I HA 0.000 4.197 4.170 0.045 0.000 0.000 35 I CA 0.000 61.341 61.300 0.068 0.000 0.000 35 I CB 0.000 38.052 38.000 0.087 0.000 0.000 35 I HN 0.000 8.032 8.210 0.042 0.204 0.000