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 2wwa_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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 A N 0.440 123.266 122.820 0.011 0.000 2.286 2 A HA 0.927 5.247 4.320 -0.000 0.000 0.286 2 A C -0.214 177.378 177.584 0.013 0.000 1.097 2 A CA 0.527 52.571 52.037 0.013 0.000 0.821 2 A CB 0.715 19.722 19.000 0.010 0.000 1.076 2 A HN 1.021 nan 8.150 nan 0.000 0.490 3 A N 0.049 122.878 122.820 0.016 0.000 4.504 3 A HA 0.649 4.969 4.320 -0.000 0.000 0.202 3 A C -0.525 177.068 177.584 0.016 0.000 0.770 3 A CA -0.197 51.849 52.037 0.015 0.000 0.714 3 A CB 0.030 19.041 19.000 0.017 0.000 1.741 3 A HN 0.777 nan 8.150 nan 0.000 0.888 4 Q N 1.347 121.157 119.800 0.017 0.000 2.472 4 Q HA 0.386 4.726 4.340 -0.000 0.000 0.227 4 Q C 0.085 176.099 176.000 0.024 0.000 1.156 4 Q CA -0.100 55.713 55.803 0.017 0.000 0.924 4 Q CB -0.487 28.259 28.738 0.015 0.000 1.354 4 Q HN 0.528 nan 8.270 nan 0.000 0.525 5 K N 1.015 121.431 120.400 0.026 0.000 2.004 5 K HA -0.273 4.047 4.320 -0.000 0.000 0.116 5 K C -0.361 176.267 176.600 0.045 0.000 1.340 5 K CA 1.279 57.586 56.287 0.034 0.000 0.509 5 K CB -1.938 30.584 32.500 0.037 0.000 0.538 5 K HN 0.686 nan 8.250 nan 0.000 0.955 6 S N -1.825 113.918 115.700 0.071 0.000 2.751 6 S HA 0.236 4.706 4.470 -0.000 0.000 0.289 6 S C -0.150 174.550 174.600 0.167 0.000 0.965 6 S CA 0.052 58.310 58.200 0.097 0.000 0.855 6 S CB 0.067 63.309 63.200 0.069 0.000 1.068 6 S HN 0.405 nan 8.310 nan 0.000 0.462 7 F N 3.624 123.576 119.950 0.002 0.000 2.234 7 F HA 0.156 4.683 4.527 -0.000 0.000 0.299 7 F C 2.236 178.037 175.800 0.003 0.000 1.087 7 F CA 1.912 59.914 58.000 0.003 0.000 1.340 7 F CB -0.349 38.653 39.000 0.002 0.000 1.031 7 F HN 0.759 nan 8.300 nan 0.000 0.500 8 R N 0.485 120.991 120.500 0.010 0.000 2.105 8 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 8 R C 2.315 178.565 176.300 -0.083 0.000 1.135 8 R CA 1.901 57.940 56.100 -0.102 0.000 0.967 8 R CB -0.411 29.866 30.300 -0.038 0.000 0.861 8 R HN 0.369 nan 8.270 nan 0.000 0.442 9 I N 0.606 121.167 120.570 -0.016 0.000 2.286 9 I HA -0.282 3.887 4.170 -0.000 0.000 0.248 9 I C 2.550 178.659 176.117 -0.013 0.000 1.115 9 I CA 1.305 62.601 61.300 -0.006 0.000 1.392 9 I CB -0.322 37.690 38.000 0.020 0.000 1.065 9 I HN 0.218 nan 8.210 nan 0.000 0.418 10 K N 0.974 121.376 120.400 0.003 0.000 2.097 10 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 10 K C 2.161 178.718 176.600 -0.073 0.000 1.050 10 K CA 1.347 57.640 56.287 0.010 0.000 0.938 10 K CB 0.027 32.604 32.500 0.129 0.000 0.718 10 K HN 0.371 nan 8.250 nan 0.000 0.442 11 Q N 0.405 120.086 119.800 -0.200 0.000 2.124 11 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 11 Q C 1.662 177.586 176.000 -0.127 0.000 0.977 11 Q CA 1.728 57.389 55.803 -0.238 0.000 0.850 11 Q CB -0.018 28.508 28.738 -0.353 0.000 0.901 11 Q HN 0.382 nan 8.270 nan 0.000 0.429 12 K N -0.842 119.503 120.400 -0.091 0.000 2.404 12 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 12 K C 1.318 177.897 176.600 -0.036 0.000 1.023 12 K CA 0.315 56.567 56.287 -0.058 0.000 1.094 12 K CB 0.396 32.868 32.500 -0.047 0.000 0.841 12 K HN 0.089 nan 8.250 nan 0.000 0.523 13 M N 0.340 119.921 119.600 -0.031 0.000 2.414 13 M HA 0.229 4.709 4.480 -0.000 0.000 0.251 13 M C 1.948 178.241 176.300 -0.011 0.000 1.116 13 M CA 0.407 55.699 55.300 -0.013 0.000 1.056 13 M CB 0.361 32.959 32.600 -0.003 0.000 1.388 13 M HN 0.284 nan 8.290 nan 0.000 0.487 14 A N 0.673 123.480 122.820 -0.022 0.000 1.929 14 A HA -0.118 4.201 4.320 -0.000 0.000 0.216 14 A C 2.299 179.872 177.584 -0.017 0.000 1.176 14 A CA 1.499 53.526 52.037 -0.016 0.000 0.628 14 A CB -0.373 18.611 19.000 -0.027 0.000 0.816 14 A HN 0.427 nan 8.150 nan 0.000 0.444 15 K N -0.172 120.212 120.400 -0.027 0.000 2.057 15 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 15 K C 2.105 178.697 176.600 -0.013 0.000 1.050 15 K CA 1.116 57.390 56.287 -0.022 0.000 0.935 15 K CB -0.291 32.191 32.500 -0.029 0.000 0.715 15 K HN 0.354 nan 8.250 nan 0.000 0.439 16 A N 1.469 124.282 122.820 -0.010 0.000 1.933 16 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 16 A C 2.021 179.606 177.584 0.002 0.000 1.175 16 A CA 1.326 53.361 52.037 -0.003 0.000 0.628 16 A CB -0.371 18.628 19.000 -0.002 0.000 0.814 16 A HN 0.129 nan 8.150 nan 0.000 0.444 17 K N 0.176 120.578 120.400 0.003 0.000 2.057 17 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 17 K C 2.055 178.658 176.600 0.006 0.000 1.050 17 K CA 1.484 57.776 56.287 0.009 0.000 0.935 17 K CB -0.252 32.254 32.500 0.010 0.000 0.715 17 K HN 0.478 nan 8.250 nan 0.000 0.439 18 K N 0.830 121.230 120.400 0.001 0.000 2.097 18 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 18 K C 1.864 178.462 176.600 -0.004 0.000 1.050 18 K CA 1.333 57.620 56.287 -0.001 0.000 0.938 18 K CB 0.111 32.609 32.500 -0.002 0.000 0.718 18 K HN -0.014 nan 8.250 nan 0.000 0.442 19 Q N 1.340 121.138 119.800 -0.003 0.000 2.378 19 Q HA 0.025 4.365 4.340 -0.000 0.000 0.205 19 Q C 0.366 176.362 176.000 -0.006 0.000 0.954 19 Q CA 0.203 56.004 55.803 -0.004 0.000 0.901 19 Q CB -0.191 28.545 28.738 -0.003 0.000 0.981 19 Q HN 0.285 nan 8.270 nan 0.000 0.483 20 N N 0.924 119.621 118.700 -0.004 0.000 2.292 20 N HA -0.115 4.625 4.740 -0.000 0.000 0.242 20 N C -0.866 174.622 175.510 -0.038 0.000 1.243 20 N CA 0.514 53.562 53.050 -0.005 0.000 0.851 20 N CB 0.440 38.934 38.487 0.012 0.000 1.093 20 N HN 0.167 nan 8.380 nan 0.000 0.450 21 R N 3.529 123.996 120.500 -0.056 0.000 2.275 21 R HA 0.299 4.639 4.340 -0.000 0.000 0.326 21 R C -2.241 173.862 176.300 -0.328 0.000 0.973 21 R CA -1.359 54.660 56.100 -0.135 0.000 0.854 21 R CB 1.017 31.270 30.300 -0.079 0.000 1.156 21 R HN 0.545 nan 8.270 nan 0.000 0.487 22 P HA -0.260 nan 4.420 nan 0.000 0.198 22 P C -0.512 176.647 177.300 -0.235 0.000 0.984 22 P CA 0.856 63.730 63.100 -0.377 0.000 0.844 22 P CB 0.174 31.749 31.700 -0.208 0.000 0.875 23 L N 1.946 123.026 121.223 -0.238 0.000 1.326 23 L HA 0.140 4.480 4.340 -0.000 0.000 0.115 23 L C -1.521 175.186 176.870 -0.273 0.000 1.379 23 L CA 0.306 54.970 54.840 -0.294 0.000 1.199 23 L CB -1.357 40.573 42.059 -0.215 0.000 2.485 23 L HN 0.204 nan 8.230 nan 0.000 0.472 24 P HA 0.145 nan 4.420 nan 0.000 0.296 24 P C 0.073 176.962 177.300 -0.685 0.000 1.295 24 P CA 0.066 62.903 63.100 -0.439 0.000 0.754 24 P CB 0.393 31.843 31.700 -0.417 0.000 1.311 25 Q N -0.810 118.471 119.800 -0.866 0.000 2.123 25 Q HA 0.027 4.367 4.340 -0.000 0.000 0.244 25 Q C 1.144 176.888 176.000 -0.427 0.000 0.769 25 Q CA 0.135 55.650 55.803 -0.479 0.000 0.938 25 Q CB 0.159 28.758 28.738 -0.232 0.000 1.170 25 Q HN 0.733 nan 8.270 nan 0.000 0.469 26 W N 0.249 121.543 121.300 -0.009 0.000 2.800 26 W HA 0.121 4.781 4.660 -0.000 0.000 0.249 26 W C 1.238 177.754 176.519 -0.005 0.000 1.294 26 W CA -0.072 57.269 57.345 -0.007 0.000 1.402 26 W CB -0.312 29.143 29.460 -0.008 0.000 1.126 26 W HN 0.102 nan 8.180 nan 0.000 0.652 27 I N 1.377 121.857 120.570 -0.149 0.000 3.645 27 I HA 0.115 4.284 4.170 -0.000 0.000 0.300 27 I C 2.583 178.661 176.117 -0.066 0.000 1.260 27 I CA 0.501 61.799 61.300 -0.004 0.000 1.365 27 I CB -0.470 37.490 38.000 -0.068 0.000 1.077 27 I HN -0.180 nan 8.210 nan 0.000 0.439 28 R N 0.189 120.604 120.500 -0.141 0.000 2.189 28 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 28 R C 1.787 178.064 176.300 -0.039 0.000 1.074 28 R CA 1.117 57.162 56.100 -0.092 0.000 0.991 28 R CB -0.207 30.021 30.300 -0.120 0.000 0.883 28 R HN 0.409 nan 8.270 nan 0.000 0.457 29 L N -0.024 121.191 121.223 -0.014 0.000 2.056 29 L HA -0.067 4.272 4.340 -0.000 0.000 0.207 29 L C 1.860 178.745 176.870 0.026 0.000 1.078 29 L CA 0.979 55.828 54.840 0.016 0.000 0.749 29 L CB -0.233 41.854 42.059 0.046 0.000 0.901 29 L HN 0.082 nan 8.230 nan 0.000 0.433 30 R N 0.228 120.751 120.500 0.039 0.000 2.388 30 R HA 0.161 4.500 4.340 -0.000 0.000 0.247 30 R C 0.276 176.594 176.300 0.031 0.000 0.931 30 R CA 0.241 56.368 56.100 0.045 0.000 1.082 30 R CB -0.044 30.300 30.300 0.074 0.000 1.135 30 R HN 0.413 nan 8.270 nan 0.000 0.525 31 T N -2.815 111.749 114.554 0.016 0.000 2.865 31 T HA 0.333 4.683 4.350 -0.000 0.000 0.294 31 T C -0.007 174.694 174.700 0.002 0.000 1.119 31 T CA -0.765 61.340 62.100 0.008 0.000 1.007 31 T CB 1.893 70.763 68.868 0.003 0.000 1.225 31 T HN 0.116 nan 8.240 nan 0.000 0.515 32 N N 0.766 119.466 118.700 0.001 0.000 2.780 32 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 32 N C 0.229 175.737 175.510 -0.004 0.000 1.102 32 N CA 1.151 54.202 53.050 0.001 0.000 0.697 32 N CB -1.843 36.647 38.487 0.005 0.000 1.028 32 N HN 0.965 nan 8.380 nan 0.000 0.554 33 N N -0.991 117.704 118.700 -0.009 0.000 2.414 33 N HA -0.038 4.701 4.740 -0.000 0.000 0.177 33 N C -0.093 175.409 175.510 -0.013 0.000 1.062 33 N CA 0.816 53.856 53.050 -0.016 0.000 0.890 33 N CB -0.244 38.228 38.487 -0.026 0.000 1.070 33 N HN 0.229 nan 8.380 nan 0.000 0.454 34 T N -0.082 114.466 114.554 -0.009 0.000 2.528 34 T HA -0.308 4.042 4.350 -0.000 0.000 0.498 34 T C 0.208 174.904 174.700 -0.006 0.000 0.801 34 T CA 0.131 62.227 62.100 -0.007 0.000 2.620 34 T CB -2.095 66.771 68.868 -0.004 0.000 1.643 34 T HN 0.496 nan 8.240 nan 0.000 0.454 35 I N 1.276 121.842 120.570 -0.007 0.000 3.325 35 I HA -0.081 4.089 4.170 -0.000 0.000 0.354 35 I C 0.637 176.756 176.117 0.003 0.000 1.171 35 I CA 1.024 62.321 61.300 -0.004 0.000 1.515 35 I CB 0.175 38.172 38.000 -0.005 0.000 1.267 35 I HN 0.894 nan 8.210 nan 0.000 0.496 36 R N 5.459 125.971 120.500 0.020 0.000 2.716 36 R HA 0.505 4.845 4.340 -0.000 0.000 0.271 36 R C -1.251 175.114 176.300 0.108 0.000 1.028 36 R CA -0.269 55.854 56.100 0.039 0.000 0.883 36 R CB 0.744 31.065 30.300 0.036 0.000 1.250 36 R HN 0.583 nan 8.270 nan 0.000 0.465 37 Y N 0.000 120.281 120.300 -0.031 0.000 2.660 37 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 37 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 37 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 37 Y HN 0.000 nan 8.280 nan 0.000 0.758