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 3ofp_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.538 176.600 -0.104 0.000 1.382 19 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 19 E CB 0.000 29.590 29.700 -0.183 0.000 0.812 20 I N 1.494 122.002 120.570 -0.105 0.000 3.010 20 I HA -0.030 4.140 4.170 0.000 0.000 0.271 20 I C -0.807 175.263 176.117 -0.077 0.000 1.293 20 I CA 1.460 62.707 61.300 -0.089 0.000 1.452 20 I CB 0.097 38.050 38.000 -0.078 0.000 1.082 20 I HN 0.040 nan 8.210 nan 0.000 0.484 21 D N -1.606 118.738 120.400 -0.093 0.000 2.937 21 D HA 0.059 4.699 4.640 0.000 0.000 0.215 21 D C -0.043 176.155 176.300 -0.169 0.000 1.274 21 D CA -0.399 53.498 54.000 -0.172 0.000 0.869 21 D CB 1.137 41.778 40.800 -0.264 0.000 1.675 21 D HN 0.072 nan 8.370 nan 0.000 0.538 22 Y N 1.439 121.727 120.300 -0.019 0.000 2.483 22 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 22 Y C 1.820 177.717 175.900 -0.006 0.000 1.143 22 Y CA 0.951 59.045 58.100 -0.010 0.000 1.289 22 Y CB -0.354 38.107 38.460 0.002 0.000 0.983 22 Y HN 0.184 nan 8.280 nan 0.000 0.556 23 K N -0.018 119.994 120.400 -0.647 0.000 2.228 23 K HA -0.106 4.214 4.320 0.000 0.000 0.202 23 K C 0.546 177.048 176.600 -0.163 0.000 1.051 23 K CA 1.021 57.066 56.287 -0.403 0.000 0.960 23 K CB -0.239 31.925 32.500 -0.560 0.000 0.743 23 K HN 0.201 nan 8.250 nan 0.000 0.458 24 D N 2.823 123.137 120.400 -0.142 0.000 2.848 24 D HA -0.032 4.608 4.640 0.000 0.000 0.232 24 D C 0.987 177.279 176.300 -0.014 0.000 1.107 24 D CA -0.077 53.884 54.000 -0.064 0.000 1.020 24 D CB -0.131 40.637 40.800 -0.054 0.000 1.148 24 D HN 0.421 nan 8.370 nan 0.000 0.453 25 I N -1.332 119.236 120.570 -0.004 0.000 3.176 25 I HA -0.111 4.059 4.170 0.000 0.000 0.275 25 I C 1.713 177.851 176.117 0.035 0.000 1.298 25 I CA 0.457 61.773 61.300 0.027 0.000 1.445 25 I CB 0.160 38.177 38.000 0.028 0.000 1.075 25 I HN 0.060 nan 8.210 nan 0.000 0.482 26 A N 1.834 124.669 122.820 0.025 0.000 1.877 26 A HA -0.225 4.095 4.320 0.000 0.000 0.216 26 A C 2.457 180.074 177.584 0.055 0.000 1.186 26 A CA 2.587 54.642 52.037 0.030 0.000 0.620 26 A CB -1.358 17.653 19.000 0.018 0.000 0.822 26 A HN 0.647 nan 8.150 nan 0.000 0.443 27 T N -3.015 111.587 114.554 0.079 0.000 3.014 27 T HA 0.053 4.403 4.350 0.000 0.000 0.263 27 T C 1.661 176.507 174.700 0.245 0.000 1.078 27 T CA 1.095 63.286 62.100 0.151 0.000 1.135 27 T CB -0.306 68.661 68.868 0.165 0.000 0.895 27 T HN 0.053 nan 8.240 nan 0.000 0.480 28 L N 2.374 123.699 121.223 0.169 0.000 2.017 28 L HA 0.019 4.359 4.340 0.000 0.000 0.208 28 L C 2.564 179.550 176.870 0.193 0.000 1.073 28 L CA 1.910 56.864 54.840 0.190 0.000 0.745 28 L CB -0.728 41.388 42.059 0.095 0.000 0.894 28 L HN 0.475 nan 8.230 nan 0.000 0.432 29 K N -1.047 119.418 120.400 0.107 0.000 2.520 29 K HA -0.228 4.092 4.320 0.000 0.000 0.197 29 K C 1.615 178.244 176.600 0.049 0.000 1.044 29 K CA 1.843 58.170 56.287 0.065 0.000 0.938 29 K CB -0.728 31.792 32.500 0.034 0.000 0.767 29 K HN 0.378 nan 8.250 nan 0.000 0.481 30 N N -0.140 118.597 118.700 0.062 0.000 2.376 30 N HA -0.066 4.674 4.740 0.000 0.000 0.177 30 N C -0.104 175.271 175.510 -0.226 0.000 1.024 30 N CA 0.249 53.228 53.050 -0.119 0.000 0.893 30 N CB 0.245 38.585 38.487 -0.244 0.000 0.980 30 N HN 0.240 nan 8.380 nan 0.000 0.439 31 Y N 0.895 121.208 120.300 0.022 0.000 2.839 31 Y HA 0.359 4.909 4.550 0.000 0.000 0.361 31 Y C -0.695 175.219 175.900 0.024 0.000 1.008 31 Y CA -0.887 57.229 58.100 0.026 0.000 1.534 31 Y CB -0.137 38.345 38.460 0.036 0.000 1.395 31 Y HN 0.060 nan 8.280 nan 0.000 0.534 32 I N -1.710 118.926 120.570 0.109 0.000 2.685 32 I HA 0.454 4.624 4.170 0.000 0.000 0.289 32 I C -0.047 176.093 176.117 0.039 0.000 1.292 32 I CA -0.814 60.532 61.300 0.078 0.000 1.050 32 I CB 1.294 39.339 38.000 0.075 0.000 1.301 32 I HN 0.079 nan 8.210 nan 0.000 0.425 33 T N 1.940 116.514 114.554 0.034 0.000 2.791 33 T HA 0.177 4.527 4.350 0.000 0.000 0.323 33 T C 0.605 175.314 174.700 0.015 0.000 1.082 33 T CA -0.138 61.974 62.100 0.020 0.000 1.084 33 T CB 0.478 69.358 68.868 0.021 0.000 0.992 33 T HN 0.671 nan 8.240 nan 0.000 0.547 34 E N 0.849 121.054 120.200 0.007 0.000 2.382 34 E HA 0.043 4.393 4.350 0.000 0.000 0.190 34 E C 1.446 178.050 176.600 0.007 0.000 1.125 34 E CA 0.282 56.685 56.400 0.005 0.000 0.929 34 E CB -0.401 29.299 29.700 -0.001 0.000 1.053 34 E HN 0.832 nan 8.360 nan 0.000 0.475 35 S N -2.330 113.378 115.700 0.013 0.000 2.549 35 S HA 0.354 4.824 4.470 0.000 0.000 0.225 35 S C 1.520 176.136 174.600 0.026 0.000 1.039 35 S CA 0.216 58.426 58.200 0.016 0.000 0.942 35 S CB 1.111 64.322 63.200 0.017 0.000 0.881 35 S HN 0.249 nan 8.310 nan 0.000 0.503 36 G N 1.317 110.134 108.800 0.028 0.000 2.229 36 G HA2 -0.155 3.805 3.960 0.000 0.000 0.189 36 G HA3 -0.155 3.805 3.960 0.000 0.000 0.189 36 G C -0.206 174.721 174.900 0.045 0.000 1.000 36 G CA -0.481 44.640 45.100 0.035 0.000 0.663 36 G HN 0.506 nan 8.290 nan 0.000 0.493 37 K N 0.782 121.209 120.400 0.044 0.000 2.237 37 K HA 0.610 4.930 4.320 0.000 0.000 0.270 37 K C 0.842 177.476 176.600 0.056 0.000 1.015 37 K CA -0.537 55.780 56.287 0.050 0.000 0.949 37 K CB 1.433 33.958 32.500 0.041 0.000 0.976 37 K HN 0.258 nan 8.250 nan 0.000 0.472 38 I N 1.786 122.394 120.570 0.064 0.000 2.892 38 I HA -0.035 4.135 4.170 0.000 0.000 0.287 38 I C 0.050 176.211 176.117 0.074 0.000 1.205 38 I CA -0.240 61.105 61.300 0.077 0.000 1.409 38 I CB 0.619 38.664 38.000 0.074 0.000 1.367 38 I HN 0.210 nan 8.210 nan 0.000 0.597 39 V N 5.728 125.699 119.914 0.095 0.000 2.513 39 V HA 0.286 4.406 4.120 0.000 0.000 0.299 39 V C -2.166 173.980 176.094 0.087 0.000 1.035 39 V CA -1.837 60.511 62.300 0.080 0.000 0.889 39 V CB 1.377 33.241 31.823 0.070 0.000 0.988 39 V HN 0.612 nan 8.190 nan 0.000 0.440 40 P HA 0.020 nan 4.420 nan 0.000 0.264 40 P C 1.002 178.343 177.300 0.068 0.000 1.183 40 P CA 0.283 63.418 63.100 0.057 0.000 0.763 40 P CB 0.504 32.229 31.700 0.041 0.000 0.807 41 S N 4.265 120.005 115.700 0.067 0.000 2.387 41 S HA -0.271 4.199 4.470 0.000 0.000 0.230 41 S C 1.457 176.089 174.600 0.053 0.000 1.035 41 S CA 1.121 59.363 58.200 0.070 0.000 1.014 41 S CB -0.812 62.423 63.200 0.058 0.000 0.836 41 S HN 0.597 nan 8.310 nan 0.000 0.466 42 R N 0.391 120.915 120.500 0.040 0.000 2.357 42 R HA 0.118 4.458 4.340 0.000 0.000 0.202 42 R C 1.192 177.507 176.300 0.025 0.000 1.047 42 R CA 0.764 56.881 56.100 0.028 0.000 1.034 42 R CB -0.460 29.854 30.300 0.023 0.000 0.875 42 R HN 0.389 nan 8.270 nan 0.000 0.473 43 I N 1.174 121.763 120.570 0.032 0.000 3.523 43 I HA -0.089 4.081 4.170 0.000 0.000 0.244 43 I C 2.537 178.666 176.117 0.021 0.000 1.110 43 I CA 1.427 62.740 61.300 0.022 0.000 1.517 43 I CB -1.339 36.674 38.000 0.021 0.000 1.505 43 I HN 0.223 nan 8.210 nan 0.000 0.460 44 T N -0.268 114.311 114.554 0.041 0.000 2.822 44 T HA -0.106 4.244 4.350 0.000 0.000 0.270 44 T C 1.704 176.433 174.700 0.048 0.000 1.064 44 T CA 1.931 64.056 62.100 0.041 0.000 1.131 44 T CB -0.528 68.425 68.868 0.141 0.000 0.858 44 T HN 0.654 nan 8.240 nan 0.000 0.483 45 G N 0.205 109.034 108.800 0.049 0.000 2.225 45 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 45 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 45 G C 0.365 175.288 174.900 0.037 0.000 0.988 45 G CA 0.625 45.744 45.100 0.032 0.000 0.625 45 G HN 1.031 nan 8.290 nan 0.000 0.527 46 T N 2.477 117.080 114.554 0.082 0.000 2.849 46 T HA 0.310 4.660 4.350 0.000 0.000 0.289 46 T C 1.286 176.005 174.700 0.032 0.000 1.010 46 T CA 0.739 62.885 62.100 0.077 0.000 1.161 46 T CB -0.002 68.964 68.868 0.162 0.000 0.989 46 T HN 0.774 nan 8.240 nan 0.000 0.523 47 R N 4.494 124.973 120.500 -0.034 0.000 2.537 47 R HA 0.401 4.741 4.340 0.000 0.000 0.280 47 R C 1.575 177.902 176.300 0.045 0.000 1.058 47 R CA 0.044 56.128 56.100 -0.026 0.000 1.057 47 R CB 0.202 30.442 30.300 -0.101 0.000 0.973 47 R HN 0.679 nan 8.270 nan 0.000 0.438 48 A N 3.777 126.625 122.820 0.048 0.000 1.900 48 A HA -0.324 3.996 4.320 0.000 0.000 0.225 48 A C 2.079 179.723 177.584 0.099 0.000 1.414 48 A CA 2.298 54.373 52.037 0.063 0.000 0.702 48 A CB -0.759 18.269 19.000 0.046 0.000 0.845 48 A HN 0.922 nan 8.150 nan 0.000 0.478 49 K N -1.451 119.028 120.400 0.131 0.000 2.074 49 K HA -0.205 4.115 4.320 0.000 0.000 0.209 49 K C 1.918 178.622 176.600 0.173 0.000 1.048 49 K CA 2.275 58.653 56.287 0.151 0.000 0.926 49 K CB -0.418 32.198 32.500 0.192 0.000 0.713 49 K HN 0.748 nan 8.250 nan 0.000 0.444 50 Y N 0.405 120.695 120.300 -0.018 0.000 2.153 50 Y HA -0.229 4.321 4.550 0.000 0.000 0.289 50 Y C 2.741 178.606 175.900 -0.059 0.000 1.127 50 Y CA 1.057 59.132 58.100 -0.041 0.000 1.131 50 Y CB -0.255 38.180 38.460 -0.042 0.000 0.995 50 Y HN 0.174 nan 8.280 nan 0.000 0.505 51 Q N 1.241 121.123 119.800 0.138 0.000 2.290 51 Q HA -0.238 4.102 4.340 0.000 0.000 0.211 51 Q C 1.726 177.743 176.000 0.028 0.000 0.991 51 Q CA 1.734 57.573 55.803 0.060 0.000 0.893 51 Q CB -0.201 28.580 28.738 0.072 0.000 0.913 51 Q HN 0.360 nan 8.270 nan 0.000 0.428 52 R N -0.813 119.705 120.500 0.030 0.000 2.052 52 R HA -0.003 4.337 4.340 0.000 0.000 0.224 52 R C 2.412 178.702 176.300 -0.017 0.000 1.149 52 R CA 1.218 57.325 56.100 0.011 0.000 0.962 52 R CB -0.372 29.937 30.300 0.014 0.000 0.856 52 R HN 0.424 nan 8.270 nan 0.000 0.433 53 Q N 0.671 120.442 119.800 -0.048 0.000 2.197 53 Q HA -0.234 4.106 4.340 0.000 0.000 0.211 53 Q C 2.023 177.977 176.000 -0.077 0.000 0.993 53 Q CA 1.392 57.143 55.803 -0.088 0.000 0.883 53 Q CB -0.206 28.419 28.738 -0.189 0.000 0.916 53 Q HN 0.135 nan 8.270 nan 0.000 0.418 54 L N 0.314 121.487 121.223 -0.084 0.000 1.938 54 L HA -0.108 4.232 4.340 0.000 0.000 0.212 54 L C 2.287 179.134 176.870 -0.038 0.000 1.085 54 L CA 2.172 56.948 54.840 -0.107 0.000 0.760 54 L CB -1.325 40.629 42.059 -0.175 0.000 0.888 54 L HN 0.155 nan 8.230 nan 0.000 0.433 55 A N -0.384 122.431 122.820 -0.009 0.000 1.985 55 A HA -0.321 3.999 4.320 0.000 0.000 0.223 55 A C 2.305 179.913 177.584 0.041 0.000 1.189 55 A CA 2.059 54.113 52.037 0.028 0.000 0.658 55 A CB -0.656 18.367 19.000 0.038 0.000 0.820 55 A HN 0.496 nan 8.150 nan 0.000 0.464 56 R N -0.774 119.742 120.500 0.027 0.000 2.171 56 R HA -0.224 4.116 4.340 0.000 0.000 0.226 56 R C 2.559 178.894 176.300 0.059 0.000 1.113 56 R CA 1.759 57.880 56.100 0.036 0.000 0.887 56 R CB -1.550 28.758 30.300 0.013 0.000 0.830 56 R HN 0.583 nan 8.270 nan 0.000 0.432 57 A N 1.960 124.816 122.820 0.060 0.000 1.869 57 A HA -0.218 4.102 4.320 0.000 0.000 0.218 57 A C 2.395 180.043 177.584 0.107 0.000 1.203 57 A CA 2.285 54.392 52.037 0.116 0.000 0.638 57 A CB -0.933 18.137 19.000 0.116 0.000 0.831 57 A HN 0.416 nan 8.150 nan 0.000 0.450 58 I N -0.772 119.841 120.570 0.073 0.000 2.181 58 I HA -0.389 3.781 4.170 0.000 0.000 0.247 58 I C 2.383 178.534 176.117 0.057 0.000 1.081 58 I CA 2.280 63.616 61.300 0.059 0.000 1.340 58 I CB -0.817 37.215 38.000 0.053 0.000 1.036 58 I HN 0.373 nan 8.210 nan 0.000 0.417 59 K N 1.025 121.492 120.400 0.110 0.000 1.984 59 K HA -0.109 4.211 4.320 0.000 0.000 0.209 59 K C 2.283 179.072 176.600 0.315 0.000 1.046 59 K CA 1.228 57.644 56.287 0.215 0.000 0.934 59 K CB -0.263 32.417 32.500 0.301 0.000 0.717 59 K HN 0.264 nan 8.250 nan 0.000 0.438 60 R N 0.739 121.376 120.500 0.227 0.000 2.143 60 R HA -0.249 4.091 4.340 0.000 0.000 0.239 60 R C 2.487 178.834 176.300 0.079 0.000 1.126 60 R CA 1.791 57.958 56.100 0.111 0.000 0.927 60 R CB -0.919 29.298 30.300 -0.138 0.000 0.860 60 R HN 0.276 nan 8.270 nan 0.000 0.433 61 A N 1.515 124.363 122.820 0.046 0.000 1.927 61 A HA -0.270 4.050 4.320 0.000 0.000 0.220 61 A C 2.215 179.755 177.584 -0.074 0.000 1.185 61 A CA 2.059 54.122 52.037 0.044 0.000 0.639 61 A CB -0.571 18.481 19.000 0.086 0.000 0.820 61 A HN 0.356 nan 8.150 nan 0.000 0.451 62 R N -1.891 118.476 120.500 -0.222 0.000 2.081 62 R HA -0.140 4.201 4.340 0.000 0.000 0.235 62 R C 2.023 177.985 176.300 -0.562 0.000 1.131 62 R CA 1.736 57.472 56.100 -0.606 0.000 0.960 62 R CB -0.598 29.006 30.300 -1.160 0.000 0.856 62 R HN 0.690 nan 8.270 nan 0.000 0.436 63 Y N 0.888 121.082 120.300 -0.177 0.000 2.274 63 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 63 Y C 1.863 177.727 175.900 -0.060 0.000 1.145 63 Y CA 0.799 58.880 58.100 -0.032 0.000 1.203 63 Y CB -0.191 38.272 38.460 0.004 0.000 0.984 63 Y HN -0.019 nan 8.280 nan 0.000 0.533 64 L N -0.869 120.382 121.223 0.047 0.000 2.627 64 L HA 0.019 4.359 4.340 0.000 0.000 0.233 64 L C 1.513 178.375 176.870 -0.014 0.000 1.144 64 L CA 0.476 55.325 54.840 0.015 0.000 0.892 64 L CB -0.342 41.724 42.059 0.012 0.000 1.039 64 L HN 0.153 nan 8.230 nan 0.000 0.442 65 S N -0.395 115.258 115.700 -0.079 0.000 3.402 65 S HA -0.201 4.269 4.470 0.000 0.000 0.329 65 S C 1.265 175.828 174.600 -0.063 0.000 1.194 65 S CA 0.694 58.835 58.200 -0.098 0.000 0.951 65 S CB -0.992 62.183 63.200 -0.041 0.000 0.975 65 S HN 0.487 nan 8.310 nan 0.000 0.574 66 L N -0.487 120.710 121.223 -0.044 0.000 2.044 66 L HA 0.141 4.481 4.340 0.000 0.000 0.205 66 L C 1.470 178.317 176.870 -0.038 0.000 1.075 66 L CA 0.923 55.756 54.840 -0.012 0.000 0.747 66 L CB -0.367 41.716 42.059 0.039 0.000 0.903 66 L HN 0.356 nan 8.230 nan 0.000 0.435 67 L N 0.557 121.732 121.223 -0.080 0.000 2.375 67 L HA 0.394 4.734 4.340 0.000 0.000 0.268 67 L C -2.152 174.610 176.870 -0.180 0.000 1.058 67 L CA -1.787 52.993 54.840 -0.100 0.000 0.803 67 L CB 1.072 43.078 42.059 -0.087 0.000 1.212 67 L HN -0.129 nan 8.230 nan 0.000 0.451 68 P HA 0.159 nan 4.420 nan 0.000 0.276 68 P C -0.453 176.742 177.300 -0.175 0.000 1.252 68 P CA -0.203 62.822 63.100 -0.125 0.000 0.802 68 P CB 1.207 32.890 31.700 -0.028 0.000 1.035 69 Y N -0.492 119.777 120.300 -0.051 0.000 2.475 69 Y HA 0.008 4.558 4.550 0.000 0.000 0.247 69 Y C 2.295 178.179 175.900 -0.026 0.000 1.023 69 Y CA 0.776 58.837 58.100 -0.065 0.000 1.058 69 Y CB -0.696 37.711 38.460 -0.088 0.000 1.033 69 Y HN 0.294 nan 8.280 nan 0.000 0.472 70 T N -0.683 114.000 114.554 0.215 0.000 2.732 70 T HA -0.085 4.265 4.350 0.000 0.000 0.365 70 T C 0.589 175.347 174.700 0.095 0.000 1.077 70 T CA 0.375 62.549 62.100 0.124 0.000 1.044 70 T CB 0.181 69.123 68.868 0.122 0.000 1.220 70 T HN 0.327 nan 8.240 nan 0.000 0.517 71 D N -1.023 119.420 120.400 0.072 0.000 2.999 71 D HA 0.110 4.750 4.640 0.000 0.000 0.273 71 D C 2.332 178.641 176.300 0.015 0.000 1.485 71 D CA 0.429 54.450 54.000 0.036 0.000 1.101 71 D CB -0.095 40.714 40.800 0.015 0.000 1.109 71 D HN 0.585 nan 8.370 nan 0.000 0.368 72 R N 0.365 120.842 120.500 -0.038 0.000 2.301 72 R HA -0.239 4.101 4.340 0.000 0.000 0.250 72 R C 0.536 176.670 176.300 -0.276 0.000 1.102 72 R CA 1.513 57.488 56.100 -0.208 0.000 0.933 72 R CB -2.135 27.942 30.300 -0.373 0.000 0.955 72 R HN 0.407 nan 8.270 nan 0.000 0.439 73 H N 0.000 119.079 119.070 0.014 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.056 56.048 0.013 0.000 1.023 73 H CB 0.000 29.771 29.762 0.016 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496