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 1ojh_1_C DATA FIRST_RESID 6 DATA SEQUENCE ELSLEQQFSI RSFATQVQNX SHDQAKDFLV KLYEQXVVRE ATYQELLKHQ DATA SEQUENCE WGL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.586 176.600 -0.023 0.000 1.382 6 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 6 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 7 L N 2.119 123.329 121.223 -0.022 0.000 2.312 7 L HA 0.333 4.673 4.340 -0.000 0.000 0.281 7 L C 1.103 177.970 176.870 -0.005 0.000 1.070 7 L CA -0.560 54.268 54.840 -0.020 0.000 0.805 7 L CB 1.234 43.276 42.059 -0.028 0.000 1.174 7 L HN 0.565 nan 8.230 nan 0.000 0.434 8 S N 2.045 117.748 115.700 0.004 0.000 2.580 8 S HA 0.035 4.505 4.470 -0.000 0.000 0.266 8 S C 1.050 175.681 174.600 0.052 0.000 1.354 8 S CA -0.615 57.601 58.200 0.025 0.000 1.008 8 S CB 0.853 64.069 63.200 0.026 0.000 0.898 8 S HN 0.530 nan 8.310 nan 0.000 0.555 9 L N 1.349 122.624 121.223 0.087 0.000 2.043 9 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 9 L C 2.620 179.631 176.870 0.234 0.000 1.075 9 L CA 2.008 56.956 54.840 0.179 0.000 0.752 9 L CB -1.350 40.814 42.059 0.175 0.000 0.891 9 L HN 0.918 nan 8.230 nan 0.000 0.432 10 E N -1.352 118.935 120.200 0.146 0.000 2.085 10 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 10 E C 2.181 178.852 176.600 0.118 0.000 0.994 10 E CA 1.497 57.978 56.400 0.135 0.000 0.801 10 E CB -0.113 29.634 29.700 0.078 0.000 0.743 10 E HN 0.604 nan 8.360 nan 0.000 0.453 11 Q N 0.315 120.156 119.800 0.068 0.000 2.084 11 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 11 Q C 2.242 178.245 176.000 0.005 0.000 0.978 11 Q CA 1.370 57.191 55.803 0.030 0.000 0.844 11 Q CB -0.046 28.695 28.738 0.005 0.000 0.898 11 Q HN 0.339 nan 8.270 nan 0.000 0.426 12 Q N -0.305 119.480 119.800 -0.026 0.000 2.061 12 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 12 Q C 1.667 177.507 176.000 -0.267 0.000 0.984 12 Q CA 1.397 57.096 55.803 -0.173 0.000 0.846 12 Q CB -0.140 28.440 28.738 -0.264 0.000 0.902 12 Q HN 0.334 nan 8.270 nan 0.000 0.421 13 F N 0.304 120.269 119.950 0.024 0.000 2.456 13 F HA -0.090 4.437 4.527 0.000 0.000 0.298 13 F C 2.676 178.503 175.800 0.045 0.000 1.104 13 F CA 0.968 58.987 58.000 0.031 0.000 1.435 13 F CB -0.242 38.773 39.000 0.024 0.000 1.078 13 F HN 0.081 nan 8.300 nan 0.000 0.546 14 S N 0.599 116.393 115.700 0.156 0.000 2.368 14 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 14 S C 2.069 176.739 174.600 0.117 0.000 1.029 14 S CA 1.265 59.539 58.200 0.123 0.000 0.988 14 S CB -0.779 62.469 63.200 0.079 0.000 0.838 14 S HN 0.383 nan 8.310 nan 0.000 0.462 15 I N 1.419 122.023 120.570 0.057 0.000 2.208 15 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 15 I C 3.117 179.300 176.117 0.108 0.000 1.097 15 I CA 1.565 62.906 61.300 0.068 0.000 1.363 15 I CB -0.347 37.651 38.000 -0.003 0.000 1.051 15 I HN 0.344 nan 8.210 nan 0.000 0.413 16 R N 0.150 120.673 120.500 0.038 0.000 2.081 16 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 16 R C 2.513 178.881 176.300 0.113 0.000 1.131 16 R CA 1.862 57.992 56.100 0.049 0.000 0.960 16 R CB -0.237 30.060 30.300 -0.004 0.000 0.856 16 R HN 0.209 nan 8.270 nan 0.000 0.436 17 S N -0.126 115.665 115.700 0.152 0.000 2.368 17 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 17 S C 1.658 176.334 174.600 0.126 0.000 1.030 17 S CA 1.191 59.470 58.200 0.133 0.000 0.999 17 S CB -0.402 62.883 63.200 0.141 0.000 0.844 17 S HN 0.433 nan 8.310 nan 0.000 0.459 18 F N 2.434 122.402 119.950 0.030 0.000 2.126 18 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 18 F C 2.274 178.080 175.800 0.010 0.000 1.096 18 F CA 1.318 59.331 58.000 0.021 0.000 1.255 18 F CB -0.861 38.167 39.000 0.047 0.000 0.997 18 F HN 0.260 nan 8.300 nan 0.000 0.479 19 A N -0.340 122.532 122.820 0.087 0.000 1.933 19 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 19 A C 2.263 179.797 177.584 -0.083 0.000 1.175 19 A CA 2.373 54.403 52.037 -0.012 0.000 0.628 19 A CB -1.626 17.407 19.000 0.054 0.000 0.814 19 A HN 0.544 nan 8.150 nan 0.000 0.444 20 T N -2.632 111.892 114.554 -0.051 0.000 2.788 20 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 20 T C 1.841 176.470 174.700 -0.118 0.000 1.044 20 T CA 1.546 63.611 62.100 -0.058 0.000 1.139 20 T CB -0.355 68.501 68.868 -0.020 0.000 0.867 20 T HN 0.431 nan 8.240 nan 0.000 0.454 21 Q N 0.743 120.430 119.800 -0.189 0.000 2.083 21 Q HA 0.068 4.408 4.340 -0.000 0.000 0.198 21 Q C 2.778 178.584 176.000 -0.323 0.000 0.969 21 Q CA 1.054 56.701 55.803 -0.260 0.000 0.838 21 Q CB -0.970 27.568 28.738 -0.333 0.000 0.900 21 Q HN 0.524 nan 8.270 nan 0.000 0.436 22 V N 1.461 121.116 119.914 -0.433 0.000 2.343 22 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 22 V C 2.464 178.459 176.094 -0.165 0.000 1.051 22 V CA 1.985 64.084 62.300 -0.335 0.000 1.036 22 V CB -0.607 30.998 31.823 -0.363 0.000 0.654 22 V HN 0.320 nan 8.190 nan 0.000 0.451 23 Q N 0.764 120.486 119.800 -0.129 0.000 2.135 23 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 23 Q C 1.123 177.084 176.000 -0.065 0.000 0.981 23 Q CA 1.376 57.136 55.803 -0.072 0.000 0.856 23 Q CB -0.191 28.515 28.738 -0.053 0.000 0.902 23 Q HN 0.700 nan 8.270 nan 0.000 0.425 27 H N 0.609 119.680 119.070 0.001 0.000 2.290 27 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 27 H C 0.963 176.302 175.328 0.018 0.000 1.087 27 H CA 2.321 58.374 56.048 0.010 0.000 1.291 27 H CB -0.227 29.539 29.762 0.008 0.000 1.369 27 H HN 0.672 nan 8.280 nan 0.000 0.492 28 D N 0.370 120.720 120.400 -0.083 0.000 2.144 28 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 28 D C 2.360 178.625 176.300 -0.058 0.000 0.984 28 D CA 0.932 54.846 54.000 -0.144 0.000 0.834 28 D CB -0.274 40.485 40.800 -0.070 0.000 0.955 28 D HN 0.586 nan 8.370 nan 0.000 0.465 29 Q N 0.358 120.154 119.800 -0.007 0.000 2.084 29 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 29 Q C 2.230 178.270 176.000 0.066 0.000 0.978 29 Q CA 1.385 57.202 55.803 0.023 0.000 0.844 29 Q CB -0.105 28.633 28.738 0.001 0.000 0.898 29 Q HN 0.215 nan 8.270 nan 0.000 0.426 30 A N 1.318 124.173 122.820 0.058 0.000 1.933 30 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 30 A C 1.912 179.563 177.584 0.111 0.000 1.175 30 A CA 1.485 53.586 52.037 0.107 0.000 0.628 30 A CB -0.240 18.820 19.000 0.100 0.000 0.814 30 A HN 0.157 nan 8.150 nan 0.000 0.444 31 K N -0.243 120.172 120.400 0.025 0.000 2.025 31 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 31 K C 1.559 178.173 176.600 0.023 0.000 1.049 31 K CA 1.457 57.741 56.287 -0.004 0.000 0.933 31 K CB -0.181 32.255 32.500 -0.107 0.000 0.714 31 K HN 0.411 nan 8.250 nan 0.000 0.438 32 D N 0.320 120.740 120.400 0.033 0.000 2.117 32 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 32 D C 1.703 178.062 176.300 0.099 0.000 0.987 32 D CA 1.009 55.042 54.000 0.054 0.000 0.829 32 D CB -0.247 40.588 40.800 0.058 0.000 0.961 32 D HN 0.074 nan 8.370 nan 0.000 0.460 33 F N 1.250 121.216 119.950 0.028 0.000 2.186 33 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 33 F C 2.047 177.901 175.800 0.090 0.000 1.090 33 F CA 0.465 58.500 58.000 0.059 0.000 1.307 33 F CB -0.242 38.794 39.000 0.060 0.000 1.019 33 F HN -0.133 nan 8.300 nan 0.000 0.489 34 L N -0.123 121.121 121.223 0.035 0.000 2.042 34 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 34 L C 2.277 179.114 176.870 -0.054 0.000 1.076 34 L CA 1.633 56.468 54.840 -0.008 0.000 0.749 34 L CB -1.115 40.978 42.059 0.056 0.000 0.893 34 L HN 0.048 nan 8.230 nan 0.000 0.432 35 V N -0.242 119.650 119.914 -0.038 0.000 2.358 35 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 35 V C 2.582 178.658 176.094 -0.029 0.000 1.047 35 V CA 1.748 64.043 62.300 -0.007 0.000 1.035 35 V CB -0.720 31.100 31.823 -0.005 0.000 0.658 35 V HN 0.444 nan 8.190 nan 0.000 0.452 36 K N -0.248 120.078 120.400 -0.125 0.000 2.097 36 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 36 K C 2.124 178.560 176.600 -0.273 0.000 1.049 36 K CA 1.291 57.468 56.287 -0.182 0.000 0.933 36 K CB -0.432 31.955 32.500 -0.189 0.000 0.717 36 K HN 0.311 nan 8.250 nan 0.000 0.442 37 L N 0.406 121.368 121.223 -0.435 0.000 2.056 37 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 37 L C 2.317 179.116 176.870 -0.119 0.000 1.078 37 L CA 1.503 56.134 54.840 -0.348 0.000 0.749 37 L CB -0.646 41.207 42.059 -0.344 0.000 0.901 37 L HN 0.098 nan 8.230 nan 0.000 0.433 38 Y N 0.649 120.861 120.300 -0.146 0.000 2.165 38 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 38 Y C 2.641 178.499 175.900 -0.071 0.000 1.155 38 Y CA 2.223 60.273 58.100 -0.084 0.000 1.164 38 Y CB -0.250 38.173 38.460 -0.062 0.000 0.978 38 Y HN 0.478 nan 8.280 nan 0.000 0.513 39 E N -0.085 120.072 120.200 -0.072 0.000 2.085 39 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 39 E C 0.866 177.374 176.600 -0.153 0.000 0.994 39 E CA 0.864 57.195 56.400 -0.116 0.000 0.801 39 E CB -0.069 29.607 29.700 -0.041 0.000 0.743 39 E HN 0.427 nan 8.360 nan 0.000 0.453 43 V N 1.224 121.066 119.914 -0.120 0.000 2.287 43 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 43 V C 2.532 178.573 176.094 -0.088 0.000 1.053 43 V CA 3.014 65.261 62.300 -0.088 0.000 1.027 43 V CB -0.727 31.049 31.823 -0.079 0.000 0.646 43 V HN 0.484 nan 8.190 nan 0.000 0.447 44 R N -0.403 120.050 120.500 -0.079 0.000 2.092 44 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 44 R C 2.326 178.633 176.300 0.011 0.000 1.119 44 R CA 1.463 57.523 56.100 -0.067 0.000 0.970 44 R CB -0.274 30.032 30.300 0.010 0.000 0.864 44 R HN 0.516 nan 8.270 nan 0.000 0.440 45 E N 1.147 121.360 120.200 0.022 0.000 2.051 45 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 45 E C 1.856 178.478 176.600 0.037 0.000 0.991 45 E CA 1.672 58.106 56.400 0.057 0.000 0.799 45 E CB -0.163 29.536 29.700 -0.002 0.000 0.748 45 E HN 0.312 nan 8.360 nan 0.000 0.449 46 A N -0.477 122.334 122.820 -0.015 0.000 1.933 46 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 46 A C 2.428 179.993 177.584 -0.030 0.000 1.175 46 A CA 2.062 54.088 52.037 -0.019 0.000 0.628 46 A CB -1.010 17.970 19.000 -0.033 0.000 0.814 46 A HN 0.366 nan 8.150 nan 0.000 0.444 47 T N -1.282 113.220 114.554 -0.088 0.000 2.708 47 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 47 T C 1.713 176.313 174.700 -0.167 0.000 1.037 47 T CA 1.768 63.766 62.100 -0.170 0.000 1.146 47 T CB -0.414 68.260 68.868 -0.322 0.000 0.865 47 T HN 0.551 nan 8.240 nan 0.000 0.435 48 Y N 1.790 122.085 120.300 -0.007 0.000 2.242 48 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 48 Y C 2.723 178.620 175.900 -0.005 0.000 1.137 48 Y CA 0.600 58.696 58.100 -0.007 0.000 1.181 48 Y CB -0.529 37.921 38.460 -0.018 0.000 0.989 48 Y HN 0.292 nan 8.280 nan 0.000 0.527 49 Q N -0.399 119.477 119.800 0.127 0.000 2.124 49 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 49 Q C 2.057 178.079 176.000 0.036 0.000 0.977 49 Q CA 1.626 57.470 55.803 0.068 0.000 0.850 49 Q CB -0.118 28.646 28.738 0.043 0.000 0.901 49 Q HN 0.367 nan 8.270 nan 0.000 0.429 50 E N 1.107 121.327 120.200 0.033 0.000 2.077 50 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 50 E C 1.757 178.388 176.600 0.051 0.000 0.989 50 E CA 1.015 57.435 56.400 0.033 0.000 0.800 50 E CB -0.201 29.540 29.700 0.069 0.000 0.746 50 E HN 0.292 nan 8.360 nan 0.000 0.452 51 L N 0.053 121.343 121.223 0.111 0.000 2.201 51 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 51 L C 2.364 179.273 176.870 0.065 0.000 1.105 51 L CA 0.580 55.516 54.840 0.161 0.000 0.775 51 L CB -0.340 41.801 42.059 0.136 0.000 0.913 51 L HN 0.213 nan 8.230 nan 0.000 0.440 52 L N -0.322 120.920 121.223 0.033 0.000 2.191 52 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 52 L C 2.367 179.235 176.870 -0.004 0.000 1.103 52 L CA 1.179 56.018 54.840 -0.002 0.000 0.769 52 L CB -0.377 41.702 42.059 0.033 0.000 0.908 52 L HN 0.228 nan 8.230 nan 0.000 0.438 53 K N -0.996 119.345 120.400 -0.100 0.000 2.362 53 K HA -0.075 4.245 4.320 -0.000 0.000 0.200 53 K C 0.982 177.493 176.600 -0.150 0.000 1.046 53 K CA 0.671 56.867 56.287 -0.152 0.000 0.952 53 K CB 0.019 32.273 32.500 -0.411 0.000 0.753 53 K HN 0.398 nan 8.250 nan 0.000 0.466 54 H N 0.295 119.435 119.070 0.117 0.000 2.487 54 H HA 0.133 4.689 4.556 0.000 0.000 0.290 54 H C 0.693 175.993 175.328 -0.046 0.000 1.081 54 H CA 0.090 56.188 56.048 0.082 0.000 1.116 54 H CB 0.409 30.193 29.762 0.037 0.000 1.560 54 H HN 0.268 nan 8.280 nan 0.000 0.548 55 Q N -0.431 119.214 119.800 -0.258 0.000 2.435 55 Q HA -0.045 4.295 4.340 -0.000 0.000 0.207 55 Q C 0.512 176.090 176.000 -0.704 0.000 0.956 55 Q CA 0.551 55.942 55.803 -0.686 0.000 0.917 55 Q CB 0.372 28.340 28.738 -1.282 0.000 0.997 55 Q HN 0.498 nan 8.270 nan 0.000 0.497 56 W N 0.332 121.659 121.300 0.044 0.000 2.616 56 W HA 0.307 4.967 4.660 -0.000 0.000 0.419 56 W C 1.036 177.579 176.519 0.041 0.000 0.835 56 W CA -0.285 57.080 57.345 0.033 0.000 2.483 56 W CB -0.083 29.390 29.460 0.022 0.000 1.289 56 W HN 0.184 nan 8.180 nan 0.000 0.755 57 G N 2.097 110.982 108.800 0.141 0.000 2.628 57 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 57 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 57 G C 0.819 175.781 174.900 0.104 0.000 1.240 57 G CA 1.972 47.144 45.100 0.120 0.000 0.792 57 G HN 0.458 nan 8.290 nan 0.000 0.593 58 L N 0.000 121.268 121.223 0.075 0.000 0.000 58 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 58 L CA 0.000 54.875 54.840 0.058 0.000 0.000 58 L CB 0.000 42.101 42.059 0.070 0.000 0.000 58 L HN 0.000 nan 8.230 nan 0.000 0.000