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_L DATA FIRST_RESID 5 DATA SEQUENCE IELSLEQQFS IRSFATQVQN XSHDQAKDFL VKLYEQXVVR EATYQELLKH 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.113 176.117 -0.007 0.000 1.063 5 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 5 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 6 E N 6.636 126.834 120.200 -0.004 0.000 2.194 6 E HA 0.558 4.908 4.350 0.000 0.000 0.284 6 E C -1.098 175.504 176.600 0.004 0.000 1.035 6 E CA -0.412 55.989 56.400 0.002 0.000 0.836 6 E CB 1.101 30.803 29.700 0.003 0.000 1.070 6 E HN 0.531 nan 8.360 nan 0.000 0.401 7 L N 2.448 123.676 121.223 0.009 0.000 2.397 7 L HA 0.315 4.655 4.340 0.000 0.000 0.271 7 L C 1.409 178.292 176.870 0.022 0.000 1.148 7 L CA -0.701 54.148 54.840 0.015 0.000 0.825 7 L CB 1.391 43.461 42.059 0.019 0.000 1.117 7 L HN 0.794 nan 8.230 nan 0.000 0.456 8 S N 1.970 117.684 115.700 0.023 0.000 2.572 8 S HA 0.034 4.504 4.470 0.000 0.000 0.267 8 S C 1.129 175.754 174.600 0.043 0.000 1.361 8 S CA -0.628 57.588 58.200 0.028 0.000 1.009 8 S CB 0.670 63.885 63.200 0.026 0.000 0.888 8 S HN 0.456 nan 8.310 nan 0.000 0.553 9 L N 1.304 122.551 121.223 0.041 0.000 2.042 9 L HA -0.028 4.312 4.340 0.000 0.000 0.210 9 L C 2.745 179.672 176.870 0.095 0.000 1.076 9 L CA 1.825 56.699 54.840 0.056 0.000 0.749 9 L CB -1.815 40.259 42.059 0.025 0.000 0.893 9 L HN 0.906 nan 8.230 nan 0.000 0.432 10 E N -0.890 119.356 120.200 0.077 0.000 2.065 10 E HA -0.305 4.045 4.350 0.000 0.000 0.201 10 E C 2.187 178.861 176.600 0.123 0.000 1.016 10 E CA 1.836 58.299 56.400 0.105 0.000 0.818 10 E CB -0.043 29.697 29.700 0.066 0.000 0.749 10 E HN 0.566 nan 8.360 nan 0.000 0.453 11 Q N -0.018 119.830 119.800 0.079 0.000 2.050 11 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 11 Q C 2.273 178.312 176.000 0.065 0.000 0.980 11 Q CA 1.517 57.355 55.803 0.058 0.000 0.840 11 Q CB -0.048 28.711 28.738 0.035 0.000 0.898 11 Q HN 0.319 nan 8.270 nan 0.000 0.424 12 Q N -0.352 119.497 119.800 0.081 0.000 2.084 12 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 12 Q C 1.806 177.866 176.000 0.099 0.000 0.978 12 Q CA 1.353 57.204 55.803 0.079 0.000 0.844 12 Q CB -0.191 28.600 28.738 0.088 0.000 0.898 12 Q HN 0.305 nan 8.270 nan 0.000 0.426 13 F N 1.274 121.237 119.950 0.022 0.000 2.234 13 F HA -0.189 4.338 4.527 0.000 0.000 0.299 13 F C 2.471 178.294 175.800 0.039 0.000 1.087 13 F CA 1.374 59.390 58.000 0.026 0.000 1.340 13 F CB -0.319 38.693 39.000 0.021 0.000 1.031 13 F HN 0.060 nan 8.300 nan 0.000 0.500 14 S N 0.530 116.251 115.700 0.036 0.000 2.370 14 S HA -0.249 4.221 4.470 0.000 0.000 0.226 14 S C 2.096 176.668 174.600 -0.046 0.000 1.033 14 S CA 1.757 59.949 58.200 -0.014 0.000 1.011 14 S CB -1.197 62.029 63.200 0.044 0.000 0.852 14 S HN 0.483 nan 8.310 nan 0.000 0.457 15 I N 1.419 121.971 120.570 -0.029 0.000 2.286 15 I HA -0.117 4.053 4.170 0.000 0.000 0.248 15 I C 3.053 179.154 176.117 -0.027 0.000 1.115 15 I CA 1.487 62.793 61.300 0.010 0.000 1.392 15 I CB -0.319 37.688 38.000 0.013 0.000 1.065 15 I HN 0.310 nan 8.210 nan 0.000 0.418 16 R N 0.561 120.969 120.500 -0.152 0.000 2.066 16 R HA -0.141 4.199 4.340 0.000 0.000 0.232 16 R C 2.456 178.575 176.300 -0.301 0.000 1.131 16 R CA 1.806 57.769 56.100 -0.229 0.000 0.955 16 R CB -0.094 30.033 30.300 -0.288 0.000 0.851 16 R HN 0.196 nan 8.270 nan 0.000 0.432 17 S N 0.409 115.832 115.700 -0.462 0.000 2.370 17 S HA -0.175 4.295 4.470 0.000 0.000 0.226 17 S C 1.458 175.985 174.600 -0.122 0.000 1.033 17 S CA 1.413 59.421 58.200 -0.320 0.000 1.011 17 S CB -0.446 62.575 63.200 -0.297 0.000 0.852 17 S HN 0.380 nan 8.310 nan 0.000 0.457 18 F N 2.684 122.520 119.950 -0.189 0.000 2.126 18 F HA -0.133 4.394 4.527 0.000 0.000 0.299 18 F C 2.336 178.036 175.800 -0.165 0.000 1.096 18 F CA 0.969 58.874 58.000 -0.158 0.000 1.255 18 F CB -0.897 38.026 39.000 -0.130 0.000 0.997 18 F HN 0.170 nan 8.300 nan 0.000 0.479 19 A N -0.551 122.139 122.820 -0.217 0.000 1.908 19 A HA -0.213 4.107 4.320 0.000 0.000 0.218 19 A C 2.210 179.624 177.584 -0.284 0.000 1.181 19 A CA 2.417 54.286 52.037 -0.280 0.000 0.627 19 A CB -1.469 17.453 19.000 -0.130 0.000 0.818 19 A HN 0.458 nan 8.150 nan 0.000 0.445 20 T N -0.062 114.360 114.554 -0.220 0.000 2.777 20 T HA -0.161 4.189 4.350 0.000 0.000 0.266 20 T C 2.044 176.621 174.700 -0.205 0.000 1.040 20 T CA 1.667 63.662 62.100 -0.176 0.000 1.141 20 T CB -0.262 68.528 68.868 -0.130 0.000 0.868 20 T HN 0.639 nan 8.240 nan 0.000 0.444 21 Q N 0.288 119.936 119.800 -0.254 0.000 2.124 21 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 21 Q C 2.533 178.319 176.000 -0.357 0.000 0.977 21 Q CA 1.081 56.730 55.803 -0.258 0.000 0.850 21 Q CB -0.380 28.225 28.738 -0.221 0.000 0.901 21 Q HN 0.333 nan 8.270 nan 0.000 0.429 22 V N 1.067 120.644 119.914 -0.560 0.000 2.407 22 V HA -0.251 3.869 4.120 0.000 0.000 0.248 22 V C 2.212 178.130 176.094 -0.293 0.000 1.055 22 V CA 1.524 63.504 62.300 -0.534 0.000 1.049 22 V CB -0.462 30.943 31.823 -0.697 0.000 0.662 22 V HN 0.371 nan 8.190 nan 0.000 0.455 23 Q N -0.101 119.558 119.800 -0.235 0.000 2.226 23 Q HA -0.084 4.257 4.340 0.000 0.000 0.204 23 Q C 1.266 177.199 176.000 -0.110 0.000 0.975 23 Q CA 0.872 56.589 55.803 -0.145 0.000 0.866 23 Q CB -0.489 28.177 28.738 -0.119 0.000 0.915 23 Q HN 0.675 nan 8.270 nan 0.000 0.440 27 H N 1.025 120.089 119.070 -0.009 0.000 2.319 27 H HA -0.135 4.421 4.556 0.000 0.000 0.297 27 H C 0.850 176.184 175.328 0.011 0.000 1.097 27 H CA 2.696 58.741 56.048 -0.004 0.000 1.285 27 H CB -0.349 29.410 29.762 -0.005 0.000 1.368 27 H HN 0.694 nan 8.280 nan 0.000 0.495 28 D N 0.415 120.889 120.400 0.123 0.000 2.144 28 D HA -0.106 4.535 4.640 0.000 0.000 0.200 28 D C 2.527 178.839 176.300 0.020 0.000 0.978 28 D CA 0.737 54.770 54.000 0.055 0.000 0.833 28 D CB -0.307 40.561 40.800 0.114 0.000 0.961 28 D HN 0.537 nan 8.370 nan 0.000 0.470 29 Q N 0.285 120.111 119.800 0.043 0.000 2.061 29 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 29 Q C 2.187 178.238 176.000 0.087 0.000 0.984 29 Q CA 1.631 57.477 55.803 0.073 0.000 0.846 29 Q CB -0.139 28.639 28.738 0.066 0.000 0.902 29 Q HN 0.244 nan 8.270 nan 0.000 0.421 30 A N 1.217 124.038 122.820 0.003 0.000 1.898 30 A HA -0.191 4.129 4.320 0.000 0.000 0.216 30 A C 1.909 179.505 177.584 0.020 0.000 1.181 30 A CA 1.407 53.435 52.037 -0.015 0.000 0.620 30 A CB -0.257 18.686 19.000 -0.095 0.000 0.819 30 A HN 0.167 nan 8.150 nan 0.000 0.442 31 K N -0.368 119.985 120.400 -0.079 0.000 2.057 31 K HA -0.129 4.191 4.320 0.000 0.000 0.206 31 K C 1.513 178.121 176.600 0.014 0.000 1.050 31 K CA 1.386 57.627 56.287 -0.077 0.000 0.935 31 K CB -0.258 32.124 32.500 -0.196 0.000 0.715 31 K HN 0.378 nan 8.250 nan 0.000 0.439 32 D N 0.544 120.967 120.400 0.037 0.000 2.123 32 D HA -0.171 4.469 4.640 0.000 0.000 0.196 32 D C 1.670 178.028 176.300 0.097 0.000 0.992 32 D CA 0.997 55.030 54.000 0.055 0.000 0.833 32 D CB -0.272 40.558 40.800 0.049 0.000 0.954 32 D HN 0.050 nan 8.370 nan 0.000 0.455 33 F N 1.123 121.087 119.950 0.023 0.000 2.134 33 F HA -0.085 4.442 4.527 0.000 0.000 0.299 33 F C 2.282 178.125 175.800 0.070 0.000 1.097 33 F CA 0.839 58.875 58.000 0.061 0.000 1.264 33 F CB -0.277 38.781 39.000 0.097 0.000 1.001 33 F HN -0.088 nan 8.300 nan 0.000 0.479 34 L N -0.808 120.606 121.223 0.318 0.000 2.046 34 L HA -0.228 4.112 4.340 0.000 0.000 0.208 34 L C 2.229 179.191 176.870 0.154 0.000 1.077 34 L CA 1.292 56.267 54.840 0.225 0.000 0.747 34 L CB -0.438 41.692 42.059 0.117 0.000 0.896 34 L HN -0.014 nan 8.230 nan 0.000 0.432 35 V N -0.424 119.544 119.914 0.090 0.000 2.453 35 V HA -0.230 3.890 4.120 0.000 0.000 0.247 35 V C 2.399 178.541 176.094 0.080 0.000 1.048 35 V CA 1.582 63.920 62.300 0.064 0.000 1.049 35 V CB -0.377 31.458 31.823 0.019 0.000 0.672 35 V HN 0.359 nan 8.190 nan 0.000 0.457 36 K N 0.639 121.051 120.400 0.022 0.000 2.057 36 K HA -0.140 4.180 4.320 0.000 0.000 0.206 36 K C 1.916 178.497 176.600 -0.032 0.000 1.050 36 K CA 1.447 57.709 56.287 -0.042 0.000 0.935 36 K CB -0.698 31.708 32.500 -0.157 0.000 0.715 36 K HN 0.284 nan 8.250 nan 0.000 0.439 37 L N 0.177 121.396 121.223 -0.005 0.000 2.013 37 L HA -0.176 4.164 4.340 0.000 0.000 0.212 37 L C 2.096 179.015 176.870 0.082 0.000 1.073 37 L CA 1.930 56.796 54.840 0.043 0.000 0.753 37 L CB -0.965 41.196 42.059 0.170 0.000 0.890 37 L HN 0.383 nan 8.230 nan 0.000 0.432 38 Y N 0.398 120.707 120.300 0.014 0.000 2.145 38 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 38 Y C 2.702 178.598 175.900 -0.008 0.000 1.145 38 Y CA 2.269 60.376 58.100 0.012 0.000 1.148 38 Y CB -0.281 38.190 38.460 0.018 0.000 0.981 38 Y HN 0.462 nan 8.280 nan 0.000 0.507 39 E N 0.095 120.382 120.200 0.145 0.000 2.070 39 E HA -0.226 4.124 4.350 0.000 0.000 0.197 39 E C 0.704 177.267 176.600 -0.062 0.000 1.004 39 E CA 1.081 57.505 56.400 0.039 0.000 0.805 39 E CB -0.099 29.628 29.700 0.046 0.000 0.744 39 E HN 0.460 nan 8.360 nan 0.000 0.451 43 V N 1.189 121.016 119.914 -0.146 0.000 2.332 43 V HA -0.259 3.861 4.120 0.000 0.000 0.248 43 V C 2.480 178.463 176.094 -0.185 0.000 1.055 43 V CA 2.834 65.054 62.300 -0.133 0.000 1.038 43 V CB -0.701 31.058 31.823 -0.107 0.000 0.651 43 V HN 0.518 nan 8.190 nan 0.000 0.450 44 R N 0.454 120.806 120.500 -0.245 0.000 2.148 44 R HA -0.118 4.222 4.340 0.000 0.000 0.227 44 R C 2.052 177.978 176.300 -0.623 0.000 1.103 44 R CA 1.329 57.185 56.100 -0.406 0.000 0.983 44 R CB -0.517 29.529 30.300 -0.424 0.000 0.874 44 R HN 0.620 nan 8.270 nan 0.000 0.451 45 E N -0.468 119.488 120.200 -0.406 0.000 2.171 45 E HA -0.232 4.118 4.350 0.000 0.000 0.197 45 E C 1.767 178.266 176.600 -0.169 0.000 0.997 45 E CA 1.313 57.565 56.400 -0.247 0.000 0.810 45 E CB -0.167 29.485 29.700 -0.081 0.000 0.738 45 E HN 0.489 nan 8.360 nan 0.000 0.467 46 A N 0.682 123.405 122.820 -0.162 0.000 1.933 46 A HA -0.189 4.131 4.320 0.000 0.000 0.218 46 A C 2.352 179.883 177.584 -0.089 0.000 1.175 46 A CA 1.847 53.826 52.037 -0.096 0.000 0.628 46 A CB -0.782 18.167 19.000 -0.084 0.000 0.814 46 A HN 0.185 nan 8.150 nan 0.000 0.444 47 T N -0.865 113.592 114.554 -0.162 0.000 2.746 47 T HA -0.155 4.195 4.350 0.000 0.000 0.267 47 T C 1.744 176.452 174.700 0.013 0.000 1.039 47 T CA 1.780 63.814 62.100 -0.110 0.000 1.142 47 T CB -0.447 68.313 68.868 -0.180 0.000 0.866 47 T HN 0.539 nan 8.240 nan 0.000 0.444 48 Y N 1.899 122.184 120.300 -0.025 0.000 2.200 48 Y HA -0.030 4.520 4.550 0.000 0.000 0.290 48 Y C 2.766 178.654 175.900 -0.019 0.000 1.137 48 Y CA 0.110 58.197 58.100 -0.023 0.000 1.163 48 Y CB -0.933 37.511 38.460 -0.027 0.000 0.988 48 Y HN 0.180 nan 8.280 nan 0.000 0.518 49 Q N 0.359 120.241 119.800 0.136 0.000 2.135 49 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 49 Q C 2.066 178.092 176.000 0.043 0.000 0.981 49 Q CA 1.182 57.025 55.803 0.067 0.000 0.856 49 Q CB -0.336 28.423 28.738 0.035 0.000 0.902 49 Q HN 0.612 nan 8.270 nan 0.000 0.425 50 E N 0.467 120.688 120.200 0.035 0.000 2.110 50 E HA -0.116 4.234 4.350 0.000 0.000 0.193 50 E C 2.052 178.669 176.600 0.028 0.000 0.988 50 E CA 0.385 56.798 56.400 0.022 0.000 0.804 50 E CB -0.029 29.677 29.700 0.011 0.000 0.745 50 E HN 0.285 nan 8.360 nan 0.000 0.458 51 L N 0.659 121.909 121.223 0.044 0.000 2.056 51 L HA -0.151 4.189 4.340 0.000 0.000 0.207 51 L C 2.265 179.151 176.870 0.026 0.000 1.078 51 L CA 0.941 55.803 54.840 0.037 0.000 0.749 51 L CB -0.110 41.978 42.059 0.050 0.000 0.901 51 L HN 0.192 nan 8.230 nan 0.000 0.433 52 L N -0.057 121.185 121.223 0.032 0.000 2.465 52 L HA -0.171 4.169 4.340 0.000 0.000 0.224 52 L C 2.482 179.360 176.870 0.014 0.000 1.145 52 L CA 0.788 55.640 54.840 0.019 0.000 0.834 52 L CB -0.312 41.761 42.059 0.023 0.000 0.944 52 L HN 0.369 nan 8.230 nan 0.000 0.451 53 K N -1.359 119.049 120.400 0.015 0.000 2.211 53 K HA 0.024 4.344 4.320 0.000 0.000 0.201 53 K C 1.349 177.953 176.600 0.007 0.000 1.052 53 K CA 0.614 56.907 56.287 0.010 0.000 0.973 53 K CB -0.576 31.930 32.500 0.009 0.000 0.766 53 K HN 0.308 nan 8.250 nan 0.000 0.466 54 H N 0.000 119.075 119.070 0.008 0.000 0.000 54 H HA 0.000 4.556 4.556 0.000 0.000 0.000 54 H CA 0.000 56.051 56.048 0.006 0.000 0.000 54 H CB 0.000 29.766 29.762 0.007 0.000 0.000 54 H HN 0.000 nan 8.280 nan 0.000 0.000