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 2wwb_1_O DATA FIRST_RESID 1 DATA SEQUENCE MAAQKSFRIK QKMAKAKKQN RPLPQWIRLR TNNTIRY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N 1.047 123.872 122.820 0.009 0.000 2.362 2 A HA 0.814 5.134 4.320 -0.000 0.000 0.276 2 A C -0.223 177.368 177.584 0.012 0.000 1.153 2 A CA 0.264 52.307 52.037 0.010 0.000 0.813 2 A CB 0.102 19.107 19.000 0.008 0.000 1.081 2 A HN 0.854 nan 8.150 nan 0.000 0.507 3 A N 1.803 124.632 122.820 0.015 0.000 2.464 3 A HA 0.701 5.021 4.320 -0.000 0.000 0.268 3 A C -0.050 177.544 177.584 0.018 0.000 1.244 3 A CA -0.635 51.412 52.037 0.017 0.000 0.871 3 A CB 0.363 19.375 19.000 0.021 0.000 1.400 3 A HN 0.758 nan 8.150 nan 0.000 0.455 4 Q N 1.234 121.044 119.800 0.018 0.000 2.359 4 Q HA 0.217 4.557 4.340 -0.000 0.000 0.249 4 Q C 0.463 176.478 176.000 0.026 0.000 1.181 4 Q CA 0.162 55.976 55.803 0.019 0.000 0.897 4 Q CB -0.432 28.315 28.738 0.016 0.000 1.424 4 Q HN 0.565 nan 8.270 nan 0.000 0.478 5 K N 1.511 121.927 120.400 0.027 0.000 2.061 5 K HA -0.300 4.020 4.320 -0.000 0.000 0.103 5 K C -0.054 176.571 176.600 0.042 0.000 1.139 5 K CA 1.536 57.842 56.287 0.032 0.000 0.518 5 K CB -1.738 30.781 32.500 0.032 0.000 0.520 5 K HN 0.709 nan 8.250 nan 0.000 1.008 6 S N -2.414 113.325 115.700 0.065 0.000 2.769 6 S HA 0.160 4.630 4.470 -0.000 0.000 0.283 6 S C -0.100 174.600 174.600 0.167 0.000 0.936 6 S CA -0.049 58.208 58.200 0.095 0.000 0.893 6 S CB -0.212 63.034 63.200 0.076 0.000 1.125 6 S HN 0.343 nan 8.310 nan 0.000 0.464 7 F N 3.107 123.059 119.950 0.003 0.000 2.234 7 F HA 0.164 4.691 4.527 -0.000 0.000 0.299 7 F C 2.244 178.045 175.800 0.003 0.000 1.087 7 F CA 1.800 59.802 58.000 0.003 0.000 1.340 7 F CB -0.419 38.582 39.000 0.003 0.000 1.031 7 F HN 0.743 nan 8.300 nan 0.000 0.500 8 R N 0.478 121.027 120.500 0.081 0.000 2.105 8 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 8 R C 2.319 178.602 176.300 -0.029 0.000 1.135 8 R CA 1.864 57.937 56.100 -0.044 0.000 0.967 8 R CB -0.387 29.904 30.300 -0.016 0.000 0.861 8 R HN 0.343 nan 8.270 nan 0.000 0.442 9 I N 0.660 121.244 120.570 0.024 0.000 2.226 9 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 9 I C 2.569 178.700 176.117 0.023 0.000 1.100 9 I CA 1.287 62.601 61.300 0.022 0.000 1.374 9 I CB -0.329 37.692 38.000 0.035 0.000 1.057 9 I HN 0.210 nan 8.210 nan 0.000 0.413 10 K N 0.983 121.418 120.400 0.059 0.000 2.097 10 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 10 K C 2.151 178.755 176.600 0.006 0.000 1.049 10 K CA 1.457 57.788 56.287 0.073 0.000 0.933 10 K CB 0.021 32.639 32.500 0.196 0.000 0.717 10 K HN 0.378 nan 8.250 nan 0.000 0.442 11 Q N 0.484 120.231 119.800 -0.089 0.000 2.084 11 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 11 Q C 2.023 177.973 176.000 -0.083 0.000 0.978 11 Q CA 1.853 57.563 55.803 -0.155 0.000 0.844 11 Q CB -0.082 28.487 28.738 -0.282 0.000 0.898 11 Q HN 0.375 nan 8.270 nan 0.000 0.426 12 K N -0.032 120.335 120.400 -0.055 0.000 2.155 12 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 12 K C 1.873 178.464 176.600 -0.016 0.000 1.052 12 K CA 0.989 57.256 56.287 -0.034 0.000 0.948 12 K CB -0.005 32.480 32.500 -0.025 0.000 0.728 12 K HN 0.100 nan 8.250 nan 0.000 0.448 13 M N 1.314 120.910 119.600 -0.007 0.000 2.175 13 M HA 0.016 4.496 4.480 -0.000 0.000 0.264 13 M C 2.485 178.789 176.300 0.005 0.000 1.063 13 M CA 1.517 56.820 55.300 0.005 0.000 1.119 13 M CB -1.030 31.579 32.600 0.015 0.000 1.377 13 M HN 0.368 nan 8.290 nan 0.000 0.415 14 A N 0.229 123.049 122.820 -0.001 0.000 1.930 14 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 14 A C 2.352 179.933 177.584 -0.004 0.000 1.175 14 A CA 1.831 53.868 52.037 0.001 0.000 0.627 14 A CB -0.589 18.408 19.000 -0.005 0.000 0.815 14 A HN 0.485 nan 8.150 nan 0.000 0.443 15 K N -0.300 120.091 120.400 -0.015 0.000 2.057 15 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 15 K C 2.121 178.720 176.600 -0.002 0.000 1.050 15 K CA 1.102 57.382 56.287 -0.012 0.000 0.935 15 K CB -0.305 32.184 32.500 -0.020 0.000 0.715 15 K HN 0.357 nan 8.250 nan 0.000 0.439 16 A N 1.517 124.337 122.820 0.001 0.000 1.972 16 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 16 A C 2.013 179.606 177.584 0.015 0.000 1.169 16 A CA 1.337 53.379 52.037 0.009 0.000 0.635 16 A CB -0.374 18.631 19.000 0.010 0.000 0.810 16 A HN 0.131 nan 8.150 nan 0.000 0.446 17 K N 0.294 120.704 120.400 0.015 0.000 2.097 17 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 17 K C 2.023 178.635 176.600 0.019 0.000 1.050 17 K CA 1.471 57.770 56.287 0.020 0.000 0.938 17 K CB -0.256 32.257 32.500 0.021 0.000 0.718 17 K HN 0.487 nan 8.250 nan 0.000 0.442 18 K N 0.749 121.157 120.400 0.013 0.000 2.025 18 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 18 K C 2.011 178.619 176.600 0.012 0.000 1.049 18 K CA 1.373 57.666 56.287 0.010 0.000 0.933 18 K CB 0.050 32.553 32.500 0.005 0.000 0.714 18 K HN -0.011 nan 8.250 nan 0.000 0.438 19 Q N 1.368 121.176 119.800 0.013 0.000 2.119 19 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 19 Q C -0.088 175.924 176.000 0.021 0.000 0.972 19 Q CA 0.740 56.552 55.803 0.014 0.000 0.847 19 Q CB -0.340 28.404 28.738 0.010 0.000 0.903 19 Q HN 0.388 nan 8.270 nan 0.000 0.433 20 N N 0.436 119.153 118.700 0.028 0.000 3.742 20 N HA -0.255 4.485 4.740 -0.000 0.000 0.337 20 N C -1.286 174.242 175.510 0.031 0.000 1.387 20 N CA 0.715 53.787 53.050 0.037 0.000 3.068 20 N CB 0.225 38.734 38.487 0.036 0.000 0.351 20 N HN 0.271 nan 8.380 nan 0.000 0.928 21 R N 3.542 124.070 120.500 0.046 0.000 2.412 21 R HA 0.291 4.631 4.340 -0.000 0.000 0.304 21 R C -2.374 173.893 176.300 -0.055 0.000 1.066 21 R CA -1.373 54.738 56.100 0.018 0.000 0.923 21 R CB 1.424 31.761 30.300 0.061 0.000 1.156 21 R HN 0.494 nan 8.270 nan 0.000 0.513 22 P HA -0.250 nan 4.420 nan 0.000 0.044 22 P C -0.502 176.747 177.300 -0.086 0.000 0.733 22 P CA 0.919 63.906 63.100 -0.189 0.000 1.035 22 P CB 0.053 31.692 31.700 -0.101 0.000 1.855 23 L N 1.627 122.802 121.223 -0.080 0.000 1.381 23 L HA 0.110 4.449 4.340 -0.000 0.000 0.129 23 L C -1.167 175.625 176.870 -0.129 0.000 1.359 23 L CA 0.319 55.057 54.840 -0.169 0.000 1.203 23 L CB -1.281 40.686 42.059 -0.154 0.000 2.498 23 L HN 0.141 nan 8.230 nan 0.000 0.478 24 P HA 0.053 nan 4.420 nan 0.000 0.208 24 P C 0.528 177.611 177.300 -0.362 0.000 1.100 24 P CA 0.730 63.750 63.100 -0.133 0.000 0.673 24 P CB 0.343 32.117 31.700 0.124 0.000 0.690 25 Q N -2.893 116.429 119.800 -0.797 0.000 2.219 25 Q HA -0.021 4.319 4.340 -0.000 0.000 0.169 25 Q C 1.573 177.074 176.000 -0.832 0.000 0.701 25 Q CA 0.084 55.509 55.803 -0.630 0.000 0.871 25 Q CB -0.547 27.997 28.738 -0.323 0.000 1.215 25 Q HN 0.429 nan 8.270 nan 0.000 0.373 26 W N 1.006 122.301 121.300 -0.009 0.000 2.467 26 W HA 0.070 4.730 4.660 -0.000 0.000 0.275 26 W C 1.536 178.053 176.519 -0.004 0.000 1.239 26 W CA 0.300 57.642 57.345 -0.006 0.000 1.266 26 W CB -0.652 28.803 29.460 -0.007 0.000 1.112 26 W HN 0.178 nan 8.180 nan 0.000 0.576 27 I N 2.120 122.278 120.570 -0.688 0.000 2.500 27 I HA -0.091 4.079 4.170 -0.000 0.000 0.252 27 I C 2.795 178.789 176.117 -0.206 0.000 1.142 27 I CA 1.165 62.319 61.300 -0.242 0.000 1.451 27 I CB -0.626 37.258 38.000 -0.193 0.000 1.093 27 I HN -0.101 nan 8.210 nan 0.000 0.430 28 R N 0.375 120.693 120.500 -0.303 0.000 2.152 28 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 28 R C 1.980 178.211 176.300 -0.117 0.000 1.117 28 R CA 1.470 57.459 56.100 -0.185 0.000 0.981 28 R CB -0.383 29.797 30.300 -0.200 0.000 0.870 28 R HN 0.446 nan 8.270 nan 0.000 0.451 29 L N -0.106 121.051 121.223 -0.110 0.000 2.093 29 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 29 L C 2.273 179.132 176.870 -0.019 0.000 1.085 29 L CA 1.058 55.870 54.840 -0.047 0.000 0.755 29 L CB -0.295 41.753 42.059 -0.018 0.000 0.904 29 L HN 0.134 nan 8.230 nan 0.000 0.435 30 R N -0.312 120.183 120.500 -0.008 0.000 2.312 30 R HA 0.122 4.462 4.340 -0.000 0.000 0.205 30 R C 0.818 177.121 176.300 0.005 0.000 0.904 30 R CA 0.365 56.473 56.100 0.013 0.000 1.052 30 R CB -0.053 30.273 30.300 0.044 0.000 1.014 30 R HN 0.410 nan 8.270 nan 0.000 0.503 31 T N -1.059 113.487 114.554 -0.012 0.000 2.897 31 T HA 0.245 4.595 4.350 -0.000 0.000 0.278 31 T C 0.415 175.105 174.700 -0.016 0.000 0.981 31 T CA -0.613 61.479 62.100 -0.012 0.000 0.973 31 T CB 1.138 69.995 68.868 -0.018 0.000 1.092 31 T HN 0.126 nan 8.240 nan 0.000 0.543 32 N N 0.923 119.615 118.700 -0.013 0.000 2.754 32 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 32 N C -0.207 175.293 175.510 -0.016 0.000 1.093 32 N CA 1.028 54.072 53.050 -0.010 0.000 0.699 32 N CB -1.813 36.672 38.487 -0.004 0.000 1.016 32 N HN 0.972 nan 8.380 nan 0.000 0.552 33 N N -1.743 116.943 118.700 -0.023 0.000 2.234 33 N HA 0.015 4.755 4.740 -0.000 0.000 0.227 33 N C -0.251 175.242 175.510 -0.028 0.000 1.151 33 N CA 0.135 53.165 53.050 -0.034 0.000 0.865 33 N CB 0.102 38.559 38.487 -0.051 0.000 1.066 33 N HN 0.205 nan 8.380 nan 0.000 0.515 34 T N -0.268 114.275 114.554 -0.018 0.000 2.386 34 T HA -0.208 4.142 4.350 -0.000 0.000 0.219 34 T C 0.576 175.269 174.700 -0.013 0.000 1.082 34 T CA -0.387 61.704 62.100 -0.014 0.000 1.319 34 T CB -0.551 68.311 68.868 -0.010 0.000 1.052 34 T HN 0.436 nan 8.240 nan 0.000 0.474 35 I N 2.673 123.236 120.570 -0.012 0.000 3.148 35 I HA -0.028 4.142 4.170 -0.000 0.000 0.317 35 I C 0.571 176.689 176.117 0.002 0.000 1.237 35 I CA 0.706 62.002 61.300 -0.007 0.000 1.423 35 I CB 0.054 38.050 38.000 -0.006 0.000 1.352 35 I HN 0.756 nan 8.210 nan 0.000 0.526 36 R N 5.431 125.941 120.500 0.018 0.000 2.795 36 R HA 0.499 4.839 4.340 -0.000 0.000 0.268 36 R C -1.242 175.131 176.300 0.121 0.000 1.041 36 R CA -0.505 55.618 56.100 0.040 0.000 0.927 36 R CB 0.625 30.940 30.300 0.026 0.000 1.235 36 R HN 0.520 nan 8.270 nan 0.000 0.463 37 Y N 0.000 120.283 120.300 -0.028 0.000 2.660 37 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 37 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 37 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 37 Y HN 0.000 nan 8.280 nan 0.000 0.758