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 2z4m_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 0.000 176.483 176.600 -0.195 0.000 1.382 19 E CA 0.000 56.246 56.400 -0.256 0.000 0.976 19 E CB 0.000 29.550 29.700 -0.250 0.000 0.812 20 I N -1.755 118.730 120.570 -0.141 0.000 4.655 20 I HA 0.473 4.643 4.170 -0.000 0.000 0.333 20 I C 0.124 176.204 176.117 -0.063 0.000 1.312 20 I CA -0.481 60.753 61.300 -0.109 0.000 1.270 20 I CB 1.072 38.993 38.000 -0.131 0.000 1.318 20 I HN -0.142 nan 8.210 nan 0.000 0.456 21 D N 0.827 121.184 120.400 -0.071 0.000 2.575 21 D HA 0.195 4.835 4.640 -0.000 0.000 0.236 21 D C 0.015 176.277 176.300 -0.063 0.000 1.075 21 D CA -0.540 53.407 54.000 -0.089 0.000 0.860 21 D CB 2.264 42.968 40.800 -0.161 0.000 1.475 21 D HN 0.208 nan 8.370 nan 0.000 0.474 22 Y N 1.984 122.251 120.300 -0.054 0.000 2.347 22 Y HA 0.203 4.753 4.550 -0.000 0.000 0.294 22 Y C 1.795 177.676 175.900 -0.033 0.000 1.117 22 Y CA 0.447 58.515 58.100 -0.054 0.000 1.184 22 Y CB -0.213 38.207 38.460 -0.068 0.000 1.047 22 Y HN 0.163 nan 8.280 nan 0.000 0.546 23 K N 0.444 120.461 120.400 -0.637 0.000 2.280 23 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 23 K C 0.682 177.193 176.600 -0.149 0.000 1.047 23 K CA 1.291 57.372 56.287 -0.342 0.000 0.942 23 K CB -0.232 31.997 32.500 -0.451 0.000 0.739 23 K HN 0.190 nan 8.250 nan 0.000 0.457 24 D N 1.964 122.281 120.400 -0.139 0.000 2.848 24 D HA -0.039 4.601 4.640 -0.000 0.000 0.232 24 D C 1.055 177.349 176.300 -0.010 0.000 1.107 24 D CA -0.055 53.907 54.000 -0.064 0.000 1.020 24 D CB -0.308 40.457 40.800 -0.058 0.000 1.148 24 D HN 0.326 nan 8.370 nan 0.000 0.453 25 I N -1.640 118.929 120.570 -0.001 0.000 2.315 25 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 25 I C 1.930 178.065 176.117 0.029 0.000 1.125 25 I CA 1.158 62.473 61.300 0.026 0.000 1.392 25 I CB -0.381 37.635 38.000 0.027 0.000 1.065 25 I HN 0.075 nan 8.210 nan 0.000 0.424 26 A N 2.124 124.954 122.820 0.016 0.000 1.824 26 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 26 A C 2.395 179.997 177.584 0.029 0.000 1.209 26 A CA 2.915 54.960 52.037 0.014 0.000 0.614 26 A CB -1.525 17.477 19.000 0.002 0.000 0.852 26 A HN 0.513 nan 8.150 nan 0.000 0.447 27 T N 1.052 115.634 114.554 0.046 0.000 2.653 27 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 27 T C 1.780 176.605 174.700 0.209 0.000 1.035 27 T CA 1.761 63.924 62.100 0.105 0.000 1.154 27 T CB -0.622 68.323 68.868 0.128 0.000 0.862 27 T HN 0.354 nan 8.240 nan 0.000 0.441 28 L N 0.485 121.831 121.223 0.204 0.000 2.191 28 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 28 L C 2.621 179.605 176.870 0.190 0.000 1.103 28 L CA 1.165 56.174 54.840 0.282 0.000 0.769 28 L CB -0.558 41.580 42.059 0.130 0.000 0.908 28 L HN 0.212 nan 8.230 nan 0.000 0.438 29 K N 0.563 121.009 120.400 0.078 0.000 2.442 29 K HA -0.145 4.175 4.320 -0.000 0.000 0.198 29 K C 1.294 177.871 176.600 -0.039 0.000 1.044 29 K CA 1.055 57.357 56.287 0.025 0.000 0.948 29 K CB 0.036 32.542 32.500 0.010 0.000 0.762 29 K HN 0.376 nan 8.250 nan 0.000 0.472 30 N N -0.977 117.642 118.700 -0.134 0.000 2.424 30 N HA -0.039 4.701 4.740 -0.000 0.000 0.178 30 N C -0.217 175.012 175.510 -0.468 0.000 1.060 30 N CA 0.616 53.455 53.050 -0.352 0.000 0.901 30 N CB 0.343 38.497 38.487 -0.554 0.000 0.979 30 N HN 0.174 nan 8.380 nan 0.000 0.451 31 Y N 0.335 120.636 120.300 0.001 0.000 2.801 31 Y HA 0.491 5.041 4.550 -0.000 0.000 0.318 31 Y C -0.303 175.598 175.900 0.002 0.000 1.073 31 Y CA -0.399 57.702 58.100 0.003 0.000 1.360 31 Y CB 0.088 38.549 38.460 0.002 0.000 1.220 31 Y HN -0.146 nan 8.280 nan 0.000 0.536 32 I N -0.025 120.590 120.570 0.074 0.000 2.692 32 I HA 0.220 4.390 4.170 -0.000 0.000 0.293 32 I C 0.032 176.166 176.117 0.028 0.000 1.200 32 I CA -1.018 60.316 61.300 0.057 0.000 1.036 32 I CB 2.507 40.540 38.000 0.055 0.000 1.258 32 I HN 0.060 nan 8.210 nan 0.000 0.421 33 T N 0.813 115.385 114.554 0.030 0.000 2.816 33 T HA 0.237 4.587 4.350 -0.000 0.000 0.282 33 T C 0.558 175.272 174.700 0.023 0.000 0.993 33 T CA -0.386 61.726 62.100 0.021 0.000 0.994 33 T CB 0.950 69.832 68.868 0.024 0.000 1.025 33 T HN 0.560 nan 8.240 nan 0.000 0.529 34 E N 0.786 120.997 120.200 0.018 0.000 2.357 34 E HA 0.187 4.537 4.350 -0.000 0.000 0.194 34 E C 0.675 177.292 176.600 0.028 0.000 1.177 34 E CA 0.060 56.472 56.400 0.021 0.000 0.998 34 E CB -0.346 29.362 29.700 0.014 0.000 1.106 34 E HN 0.545 nan 8.360 nan 0.000 0.470 35 S N -1.439 114.281 115.700 0.034 0.000 2.787 35 S HA 0.405 4.875 4.470 -0.000 0.000 0.255 35 S C 1.411 176.045 174.600 0.055 0.000 1.051 35 S CA -0.158 58.067 58.200 0.041 0.000 1.124 35 S CB 1.207 64.428 63.200 0.036 0.000 1.104 35 S HN 0.465 nan 8.310 nan 0.000 0.623 36 G N 3.154 111.987 108.800 0.055 0.000 2.729 36 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 36 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 36 G C 0.146 175.077 174.900 0.051 0.000 1.252 36 G CA 0.027 45.166 45.100 0.066 0.000 0.751 36 G HN 0.648 nan 8.290 nan 0.000 0.527 37 K N 3.188 123.618 120.400 0.050 0.000 2.524 37 K HA 0.393 4.713 4.320 -0.000 0.000 0.279 37 K C 1.243 177.866 176.600 0.038 0.000 0.993 37 K CA 0.047 56.358 56.287 0.040 0.000 1.030 37 K CB 0.913 33.437 32.500 0.040 0.000 0.891 37 K HN 0.845 nan 8.250 nan 0.000 0.488 38 I N 0.477 121.068 120.570 0.034 0.000 3.060 38 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 38 I C 0.275 176.427 176.117 0.057 0.000 1.190 38 I CA -0.745 60.585 61.300 0.050 0.000 1.363 38 I CB 0.335 38.359 38.000 0.040 0.000 1.396 38 I HN 0.586 nan 8.210 nan 0.000 0.607 39 V N 1.617 121.581 119.914 0.084 0.000 2.546 39 V HA 0.480 4.600 4.120 -0.000 0.000 0.284 39 V C -2.304 173.836 176.094 0.077 0.000 1.050 39 V CA -1.523 60.822 62.300 0.075 0.000 0.981 39 V CB 0.106 31.978 31.823 0.081 0.000 0.990 39 V HN 0.751 nan 8.190 nan 0.000 0.474 40 P HA 0.095 nan 4.420 nan 0.000 0.270 40 P C 0.964 178.298 177.300 0.057 0.000 1.227 40 P CA 0.189 63.317 63.100 0.045 0.000 0.788 40 P CB 0.620 32.340 31.700 0.033 0.000 0.926 41 S N 0.818 116.545 115.700 0.045 0.000 2.436 41 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 41 S C 1.641 176.267 174.600 0.042 0.000 1.014 41 S CA 0.651 58.880 58.200 0.048 0.000 0.950 41 S CB -0.429 62.788 63.200 0.028 0.000 0.784 41 S HN 0.421 nan 8.310 nan 0.000 0.504 42 R N 0.898 121.417 120.500 0.031 0.000 2.148 42 R HA 0.081 4.421 4.340 -0.000 0.000 0.227 42 R C 1.319 177.635 176.300 0.027 0.000 1.103 42 R CA 1.323 57.438 56.100 0.024 0.000 0.983 42 R CB -0.670 29.640 30.300 0.017 0.000 0.874 42 R HN 0.468 nan 8.270 nan 0.000 0.451 43 I N 2.083 122.673 120.570 0.033 0.000 3.812 43 I HA 0.105 4.275 4.170 -0.000 0.000 0.319 43 I C 0.441 176.581 176.117 0.039 0.000 1.353 43 I CA 0.174 61.492 61.300 0.030 0.000 1.170 43 I CB 0.270 38.285 38.000 0.026 0.000 1.057 43 I HN 0.267 nan 8.210 nan 0.000 0.411 44 T N -4.619 109.967 114.554 0.054 0.000 3.147 44 T HA 0.259 4.609 4.350 -0.000 0.000 0.275 44 T C 1.561 176.306 174.700 0.075 0.000 0.879 44 T CA 0.387 62.533 62.100 0.077 0.000 0.863 44 T CB 0.785 69.740 68.868 0.144 0.000 1.236 44 T HN 0.309 nan 8.240 nan 0.000 0.582 45 G N 1.809 110.641 108.800 0.054 0.000 2.451 45 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.253 45 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.253 45 G C 0.517 175.445 174.900 0.047 0.000 1.033 45 G CA 1.032 46.157 45.100 0.041 0.000 0.633 45 G HN 1.196 nan 8.290 nan 0.000 0.537 46 T N 1.798 116.402 114.554 0.083 0.000 2.872 46 T HA 0.196 4.546 4.350 -0.000 0.000 0.292 46 T C 1.077 175.796 174.700 0.033 0.000 1.036 46 T CA 0.665 62.825 62.100 0.100 0.000 1.136 46 T CB 0.029 68.987 68.868 0.150 0.000 1.052 46 T HN 0.571 nan 8.240 nan 0.000 0.512 47 R N 3.708 124.190 120.500 -0.029 0.000 2.640 47 R HA 0.227 4.567 4.340 -0.000 0.000 0.270 47 R C 1.838 178.071 176.300 -0.112 0.000 1.024 47 R CA 0.091 56.101 56.100 -0.151 0.000 1.085 47 R CB 0.120 30.175 30.300 -0.409 0.000 0.963 47 R HN 0.843 nan 8.270 nan 0.000 0.426 48 A N 3.792 126.556 122.820 -0.092 0.000 1.917 48 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 48 A C 2.098 179.649 177.584 -0.056 0.000 1.182 48 A CA 1.918 53.922 52.037 -0.055 0.000 0.633 48 A CB -0.410 18.561 19.000 -0.049 0.000 0.819 48 A HN 0.869 nan 8.150 nan 0.000 0.448 49 K N -1.191 119.137 120.400 -0.119 0.000 2.034 49 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 49 K C 1.878 178.519 176.600 0.068 0.000 1.051 49 K CA 2.289 58.525 56.287 -0.085 0.000 0.931 49 K CB -0.433 31.937 32.500 -0.217 0.000 0.715 49 K HN 0.715 nan 8.250 nan 0.000 0.446 50 Y N -0.390 119.883 120.300 -0.045 0.000 2.220 50 Y HA -0.202 4.348 4.550 -0.000 0.000 0.291 50 Y C 2.731 178.571 175.900 -0.100 0.000 1.129 50 Y CA 0.331 58.389 58.100 -0.071 0.000 1.161 50 Y CB -0.123 38.296 38.460 -0.069 0.000 0.997 50 Y HN 0.262 nan 8.280 nan 0.000 0.522 51 Q N 1.436 121.282 119.800 0.077 0.000 2.133 51 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 51 Q C 1.958 177.945 176.000 -0.021 0.000 0.991 51 Q CA 1.779 57.581 55.803 -0.002 0.000 0.867 51 Q CB -0.230 28.511 28.738 0.005 0.000 0.911 51 Q HN 0.316 nan 8.270 nan 0.000 0.417 52 R N -0.502 119.997 120.500 -0.002 0.000 2.070 52 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 52 R C 2.415 178.702 176.300 -0.023 0.000 1.138 52 R CA 1.625 57.718 56.100 -0.012 0.000 0.936 52 R CB -0.468 29.830 30.300 -0.004 0.000 0.839 52 R HN 0.480 nan 8.270 nan 0.000 0.429 53 Q N 0.985 120.782 119.800 -0.005 0.000 2.181 53 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 53 Q C 2.159 178.120 176.000 -0.066 0.000 0.980 53 Q CA 1.160 56.949 55.803 -0.023 0.000 0.862 53 Q CB -0.018 28.720 28.738 0.000 0.000 0.905 53 Q HN 0.302 nan 8.270 nan 0.000 0.429 54 L N -0.091 121.073 121.223 -0.099 0.000 1.988 54 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 54 L C 2.311 179.103 176.870 -0.130 0.000 1.071 54 L CA 1.705 56.438 54.840 -0.178 0.000 0.744 54 L CB -0.534 41.336 42.059 -0.315 0.000 0.893 54 L HN 0.231 nan 8.230 nan 0.000 0.433 55 A N -0.198 122.563 122.820 -0.099 0.000 1.948 55 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 55 A C 2.363 179.892 177.584 -0.092 0.000 1.177 55 A CA 2.094 54.085 52.037 -0.077 0.000 0.636 55 A CB -0.717 18.251 19.000 -0.053 0.000 0.815 55 A HN 0.527 nan 8.150 nan 0.000 0.449 56 R N -0.811 119.638 120.500 -0.085 0.000 2.080 56 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 56 R C 2.516 178.746 176.300 -0.116 0.000 1.137 56 R CA 1.516 57.557 56.100 -0.099 0.000 0.943 56 R CB -0.483 29.775 30.300 -0.069 0.000 0.846 56 R HN 0.522 nan 8.270 nan 0.000 0.431 57 A N 0.780 123.559 122.820 -0.068 0.000 1.940 57 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 57 A C 2.105 179.663 177.584 -0.043 0.000 1.176 57 A CA 1.437 53.469 52.037 -0.008 0.000 0.631 57 A CB -0.562 18.452 19.000 0.024 0.000 0.814 57 A HN 0.274 nan 8.150 nan 0.000 0.446 58 I N -0.429 120.093 120.570 -0.079 0.000 2.113 58 I HA -0.305 3.865 4.170 -0.000 0.000 0.238 58 I C 2.505 178.502 176.117 -0.200 0.000 1.070 58 I CA 1.853 63.098 61.300 -0.091 0.000 1.332 58 I CB -0.406 37.553 38.000 -0.069 0.000 1.044 58 I HN 0.283 nan 8.210 nan 0.000 0.402 59 K N 1.059 121.293 120.400 -0.277 0.000 2.001 59 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 59 K C 2.176 178.251 176.600 -0.876 0.000 1.050 59 K CA 2.148 58.131 56.287 -0.507 0.000 0.934 59 K CB -0.496 31.752 32.500 -0.421 0.000 0.718 59 K HN 0.415 nan 8.250 nan 0.000 0.443 60 R N 1.002 121.098 120.500 -0.673 0.000 2.117 60 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 60 R C 2.295 178.326 176.300 -0.447 0.000 1.143 60 R CA 1.588 57.298 56.100 -0.650 0.000 0.968 60 R CB -0.695 29.330 30.300 -0.458 0.000 0.863 60 R HN 0.169 nan 8.270 nan 0.000 0.444 61 A N 1.490 124.155 122.820 -0.257 0.000 1.930 61 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 61 A C 2.196 179.769 177.584 -0.019 0.000 1.175 61 A CA 1.048 53.057 52.037 -0.047 0.000 0.627 61 A CB -0.410 18.633 19.000 0.071 0.000 0.815 61 A HN 0.331 nan 8.150 nan 0.000 0.443 62 R N -1.499 118.934 120.500 -0.112 0.000 2.193 62 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 62 R C 1.271 177.799 176.300 0.380 0.000 1.110 62 R CA 1.452 57.550 56.100 -0.004 0.000 0.988 62 R CB -0.309 29.773 30.300 -0.363 0.000 0.871 62 R HN 0.821 nan 8.270 nan 0.000 0.458 63 Y N -1.552 118.754 120.300 0.010 0.000 2.500 63 Y HA 0.017 4.567 4.550 -0.000 0.000 0.270 63 Y C 1.249 177.179 175.900 0.050 0.000 1.134 63 Y CA -0.510 57.642 58.100 0.087 0.000 1.293 63 Y CB 0.500 38.976 38.460 0.026 0.000 1.063 63 Y HN -0.016 nan 8.280 nan 0.000 0.534 64 L N -0.546 120.782 121.223 0.175 0.000 2.628 64 L HA 0.114 4.454 4.340 -0.000 0.000 0.229 64 L C 1.324 178.265 176.870 0.117 0.000 1.137 64 L CA 0.377 55.284 54.840 0.112 0.000 0.909 64 L CB -0.042 42.064 42.059 0.079 0.000 1.137 64 L HN 0.095 nan 8.230 nan 0.000 0.470 65 S N -0.962 114.827 115.700 0.148 0.000 3.561 65 S HA -0.202 4.268 4.470 -0.000 0.000 0.318 65 S C 1.065 175.728 174.600 0.105 0.000 1.181 65 S CA 0.878 59.155 58.200 0.128 0.000 0.916 65 S CB -1.387 61.865 63.200 0.087 0.000 0.966 65 S HN 0.419 nan 8.310 nan 0.000 0.550 66 L N -0.237 121.051 121.223 0.108 0.000 2.607 66 L HA 0.442 4.782 4.340 -0.000 0.000 0.228 66 L C 0.539 177.459 176.870 0.083 0.000 1.123 66 L CA 0.445 55.341 54.840 0.093 0.000 0.890 66 L CB 0.152 42.278 42.059 0.111 0.000 1.103 66 L HN 0.357 nan 8.230 nan 0.000 0.468 67 L N 0.033 121.311 121.223 0.092 0.000 2.506 67 L HA 0.439 4.779 4.340 -0.000 0.000 0.257 67 L C -2.685 174.257 176.870 0.119 0.000 0.964 67 L CA -1.525 53.364 54.840 0.081 0.000 0.836 67 L CB 2.974 45.062 42.059 0.048 0.000 1.384 67 L HN -0.250 nan 8.230 nan 0.000 0.410 68 P HA 0.171 nan 4.420 nan 0.000 0.286 68 P C -0.133 177.292 177.300 0.207 0.000 1.269 68 P CA -0.322 62.886 63.100 0.179 0.000 0.787 68 P CB 1.085 32.867 31.700 0.136 0.000 0.920 69 Y N 1.745 122.091 120.300 0.078 0.000 2.114 69 Y HA -0.139 4.411 4.550 0.000 0.000 0.282 69 Y C 1.908 177.850 175.900 0.069 0.000 1.165 69 Y CA 2.159 60.308 58.100 0.083 0.000 1.148 69 Y CB -0.472 38.032 38.460 0.074 0.000 0.972 69 Y HN 0.439 nan 8.280 nan 0.000 0.504 70 T N -5.061 109.640 114.554 0.245 0.000 2.778 70 T HA 0.300 4.650 4.350 -0.000 0.000 0.293 70 T C -0.062 174.714 174.700 0.127 0.000 1.144 70 T CA -0.670 61.521 62.100 0.152 0.000 1.010 70 T CB 1.606 70.555 68.868 0.136 0.000 1.325 70 T HN -0.196 nan 8.240 nan 0.000 0.515 71 D N -0.859 119.595 120.400 0.090 0.000 2.349 71 D HA 0.159 4.799 4.640 -0.000 0.000 0.215 71 D C 1.866 178.205 176.300 0.064 0.000 1.016 71 D CA 0.233 54.277 54.000 0.073 0.000 0.870 71 D CB 0.058 40.887 40.800 0.049 0.000 0.917 71 D HN 0.524 nan 8.370 nan 0.000 0.524 72 R N -0.818 119.724 120.500 0.069 0.000 2.127 72 R HA 0.072 4.412 4.340 -0.000 0.000 0.217 72 R C 0.259 176.598 176.300 0.066 0.000 1.074 72 R CA 0.846 56.966 56.100 0.033 0.000 0.991 72 R CB 0.357 30.674 30.300 0.028 0.000 0.895 72 R HN 0.254 nan 8.270 nan 0.000 0.450 73 H N 0.000 119.087 119.070 0.029 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.057 56.048 0.015 0.000 1.023 73 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496