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_E 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 0.000 176.119 176.117 0.003 0.000 1.063 5 I CA 0.000 61.301 61.300 0.001 0.000 1.566 5 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 6 E N 3.985 124.188 120.200 0.005 0.000 2.414 6 E HA 0.503 4.853 4.350 0.000 0.000 0.263 6 E C -0.424 176.181 176.600 0.008 0.000 1.000 6 E CA -0.204 56.201 56.400 0.008 0.000 0.914 6 E CB 0.656 30.361 29.700 0.009 0.000 0.948 6 E HN 0.666 nan 8.360 nan 0.000 0.444 7 L N 3.168 124.398 121.223 0.012 0.000 2.452 7 L HA 0.054 4.394 4.340 0.000 0.000 0.267 7 L C 0.874 177.756 176.870 0.019 0.000 1.188 7 L CA -0.253 54.595 54.840 0.014 0.000 0.821 7 L CB 0.778 42.848 42.059 0.019 0.000 1.102 7 L HN 0.604 nan 8.230 nan 0.000 0.470 8 S N 1.836 117.547 115.700 0.019 0.000 2.589 8 S HA 0.098 4.568 4.470 0.000 0.000 0.265 8 S C 1.224 175.845 174.600 0.036 0.000 1.342 8 S CA -0.742 57.471 58.200 0.022 0.000 1.005 8 S CB 0.678 63.888 63.200 0.017 0.000 0.909 8 S HN 0.478 nan 8.310 nan 0.000 0.555 9 L N 1.587 122.830 121.223 0.033 0.000 2.127 9 L HA -0.060 4.280 4.340 0.000 0.000 0.211 9 L C 3.171 180.090 176.870 0.081 0.000 1.089 9 L CA 2.498 57.367 54.840 0.048 0.000 0.757 9 L CB -2.578 39.494 42.059 0.021 0.000 0.899 9 L HN 1.047 nan 8.230 nan 0.000 0.434 10 E N -0.475 119.762 120.200 0.061 0.000 2.107 10 E HA -0.208 4.142 4.350 0.000 0.000 0.191 10 E C 2.023 178.704 176.600 0.136 0.000 0.982 10 E CA 1.086 57.541 56.400 0.092 0.000 0.809 10 E CB -0.522 29.204 29.700 0.043 0.000 0.756 10 E HN 0.630 nan 8.360 nan 0.000 0.459 11 Q N -0.497 119.354 119.800 0.085 0.000 2.079 11 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 11 Q C 2.577 178.624 176.000 0.079 0.000 0.974 11 Q CA 1.540 57.383 55.803 0.067 0.000 0.840 11 Q CB -0.045 28.713 28.738 0.035 0.000 0.898 11 Q HN 0.651 nan 8.270 nan 0.000 0.430 12 Q N -0.313 119.541 119.800 0.089 0.000 2.084 12 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 12 Q C 1.822 177.893 176.000 0.118 0.000 0.978 12 Q CA 1.313 57.169 55.803 0.087 0.000 0.844 12 Q CB -0.168 28.619 28.738 0.082 0.000 0.898 12 Q HN 0.313 nan 8.270 nan 0.000 0.426 13 F N 1.246 121.207 119.950 0.017 0.000 2.146 13 F HA -0.225 4.302 4.527 0.000 0.000 0.298 13 F C 2.550 178.369 175.800 0.032 0.000 1.096 13 F CA 1.582 59.594 58.000 0.021 0.000 1.275 13 F CB -0.408 38.601 39.000 0.016 0.000 1.008 13 F HN 0.049 nan 8.300 nan 0.000 0.480 14 S N 0.493 116.244 115.700 0.084 0.000 2.382 14 S HA -0.216 4.254 4.470 0.000 0.000 0.228 14 S C 2.079 176.666 174.600 -0.021 0.000 1.027 14 S CA 1.698 59.898 58.200 -0.000 0.000 0.991 14 S CB -1.142 62.099 63.200 0.067 0.000 0.823 14 S HN 0.489 nan 8.310 nan 0.000 0.469 15 I N 1.281 121.856 120.570 0.009 0.000 2.252 15 I HA -0.080 4.090 4.170 0.000 0.000 0.245 15 I C 3.117 179.247 176.117 0.021 0.000 1.102 15 I CA 1.125 62.453 61.300 0.047 0.000 1.385 15 I CB -0.294 37.731 38.000 0.042 0.000 1.064 15 I HN 0.234 nan 8.210 nan 0.000 0.414 16 R N 0.276 120.741 120.500 -0.058 0.000 2.096 16 R HA -0.102 4.238 4.340 0.000 0.000 0.235 16 R C 2.512 178.707 176.300 -0.175 0.000 1.127 16 R CA 1.606 57.645 56.100 -0.102 0.000 0.968 16 R CB -0.321 29.918 30.300 -0.102 0.000 0.861 16 R HN 0.287 nan 8.270 nan 0.000 0.440 17 S N 0.741 116.264 115.700 -0.295 0.000 2.368 17 S HA -0.156 4.314 4.470 0.000 0.000 0.225 17 S C 1.516 176.054 174.600 -0.104 0.000 1.030 17 S CA 1.153 59.186 58.200 -0.279 0.000 0.999 17 S CB -0.335 62.617 63.200 -0.413 0.000 0.844 17 S HN 0.268 nan 8.310 nan 0.000 0.459 18 F N 2.681 122.527 119.950 -0.172 0.000 2.134 18 F HA -0.077 4.450 4.527 0.000 0.000 0.299 18 F C 2.335 178.047 175.800 -0.146 0.000 1.097 18 F CA 0.791 58.706 58.000 -0.142 0.000 1.264 18 F CB -0.838 38.101 39.000 -0.103 0.000 1.001 18 F HN 0.172 nan 8.300 nan 0.000 0.479 19 A N -0.751 121.969 122.820 -0.167 0.000 1.933 19 A HA -0.182 4.138 4.320 0.000 0.000 0.218 19 A C 2.208 179.635 177.584 -0.260 0.000 1.175 19 A CA 2.248 54.142 52.037 -0.237 0.000 0.628 19 A CB -1.390 17.549 19.000 -0.101 0.000 0.814 19 A HN 0.430 nan 8.150 nan 0.000 0.444 20 T N 0.092 114.520 114.554 -0.210 0.000 2.777 20 T HA -0.165 4.185 4.350 0.000 0.000 0.266 20 T C 2.047 176.617 174.700 -0.217 0.000 1.040 20 T CA 1.711 63.704 62.100 -0.178 0.000 1.141 20 T CB -0.270 68.514 68.868 -0.140 0.000 0.868 20 T HN 0.662 nan 8.240 nan 0.000 0.444 21 Q N 0.358 119.993 119.800 -0.276 0.000 2.061 21 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 21 Q C 2.545 178.304 176.000 -0.402 0.000 0.984 21 Q CA 1.260 56.878 55.803 -0.308 0.000 0.846 21 Q CB -0.472 28.074 28.738 -0.319 0.000 0.902 21 Q HN 0.333 nan 8.270 nan 0.000 0.421 22 V N 1.012 120.576 119.914 -0.583 0.000 2.343 22 V HA -0.285 3.835 4.120 0.000 0.000 0.247 22 V C 2.349 178.272 176.094 -0.284 0.000 1.051 22 V CA 1.933 63.927 62.300 -0.511 0.000 1.036 22 V CB -0.681 30.774 31.823 -0.614 0.000 0.654 22 V HN 0.425 nan 8.190 nan 0.000 0.451 23 Q N 0.190 119.848 119.800 -0.237 0.000 2.112 23 Q HA -0.180 4.161 4.340 0.000 0.000 0.206 23 Q C 0.919 176.845 176.000 -0.124 0.000 0.987 23 Q CA 1.316 57.028 55.803 -0.153 0.000 0.858 23 Q CB 0.042 28.703 28.738 -0.128 0.000 0.905 23 Q HN 0.646 nan 8.270 nan 0.000 0.420 27 H N 0.701 119.760 119.070 -0.018 0.000 2.319 27 H HA -0.145 4.411 4.556 0.000 0.000 0.297 27 H C 0.997 176.327 175.328 0.003 0.000 1.097 27 H CA 2.319 58.360 56.048 -0.011 0.000 1.285 27 H CB -0.150 29.607 29.762 -0.010 0.000 1.368 27 H HN 0.683 nan 8.280 nan 0.000 0.495 28 D N 0.338 120.713 120.400 -0.043 0.000 2.117 28 D HA -0.152 4.488 4.640 0.000 0.000 0.197 28 D C 2.366 178.655 176.300 -0.020 0.000 0.987 28 D CA 1.060 54.998 54.000 -0.104 0.000 0.829 28 D CB -0.378 40.385 40.800 -0.062 0.000 0.961 28 D HN 0.564 nan 8.370 nan 0.000 0.460 29 Q N 0.253 120.067 119.800 0.023 0.000 2.084 29 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 29 Q C 2.211 178.272 176.000 0.101 0.000 0.978 29 Q CA 1.513 57.353 55.803 0.062 0.000 0.844 29 Q CB -0.135 28.633 28.738 0.050 0.000 0.898 29 Q HN 0.243 nan 8.270 nan 0.000 0.426 30 A N 1.365 124.228 122.820 0.072 0.000 1.902 30 A HA -0.211 4.109 4.320 0.000 0.000 0.217 30 A C 1.908 179.571 177.584 0.131 0.000 1.181 30 A CA 1.456 53.544 52.037 0.085 0.000 0.623 30 A CB -0.285 18.751 19.000 0.059 0.000 0.818 30 A HN 0.174 nan 8.150 nan 0.000 0.443 31 K N -0.617 119.829 120.400 0.078 0.000 2.026 31 K HA -0.205 4.115 4.320 0.000 0.000 0.208 31 K C 1.877 178.518 176.600 0.069 0.000 1.048 31 K CA 1.709 58.024 56.287 0.047 0.000 0.929 31 K CB -0.295 32.170 32.500 -0.059 0.000 0.713 31 K HN 0.585 nan 8.250 nan 0.000 0.439 32 D N 0.105 120.546 120.400 0.067 0.000 2.123 32 D HA -0.191 4.449 4.640 0.000 0.000 0.196 32 D C 1.711 178.079 176.300 0.114 0.000 0.992 32 D CA 0.997 55.038 54.000 0.069 0.000 0.833 32 D CB -0.036 40.798 40.800 0.058 0.000 0.954 32 D HN 0.097 nan 8.370 nan 0.000 0.455 33 F N 0.204 120.180 119.950 0.044 0.000 2.134 33 F HA -0.075 4.452 4.527 0.000 0.000 0.299 33 F C 1.954 177.811 175.800 0.096 0.000 1.097 33 F CA 0.865 58.910 58.000 0.076 0.000 1.264 33 F CB -0.413 38.644 39.000 0.095 0.000 1.001 33 F HN 0.074 nan 8.300 nan 0.000 0.479 34 L N -0.282 121.151 121.223 0.351 0.000 2.046 34 L HA -0.144 4.196 4.340 0.000 0.000 0.208 34 L C 2.186 179.160 176.870 0.174 0.000 1.077 34 L CA 1.580 56.581 54.840 0.269 0.000 0.747 34 L CB -1.019 41.154 42.059 0.190 0.000 0.896 34 L HN 0.031 nan 8.230 nan 0.000 0.432 35 V N -0.288 119.689 119.914 0.106 0.000 2.343 35 V HA -0.310 3.810 4.120 0.000 0.000 0.247 35 V C 2.609 178.754 176.094 0.083 0.000 1.051 35 V CA 2.117 64.461 62.300 0.073 0.000 1.036 35 V CB -0.645 31.195 31.823 0.028 0.000 0.654 35 V HN 0.459 nan 8.190 nan 0.000 0.451 36 K N -0.541 119.867 120.400 0.013 0.000 2.057 36 K HA -0.164 4.156 4.320 0.000 0.000 0.207 36 K C 2.076 178.642 176.600 -0.057 0.000 1.049 36 K CA 1.313 57.565 56.287 -0.059 0.000 0.931 36 K CB -0.357 32.028 32.500 -0.192 0.000 0.714 36 K HN 0.240 nan 8.250 nan 0.000 0.440 37 L N 0.333 121.535 121.223 -0.034 0.000 2.046 37 L HA -0.194 4.146 4.340 0.000 0.000 0.208 37 L C 2.133 179.044 176.870 0.068 0.000 1.077 37 L CA 1.619 56.471 54.840 0.019 0.000 0.747 37 L CB -0.604 41.553 42.059 0.163 0.000 0.896 37 L HN 0.174 nan 8.230 nan 0.000 0.432 38 Y N 0.507 120.815 120.300 0.014 0.000 2.128 38 Y HA -0.331 4.219 4.550 0.000 0.000 0.284 38 Y C 2.670 178.567 175.900 -0.005 0.000 1.154 38 Y CA 2.319 60.426 58.100 0.012 0.000 1.149 38 Y CB -0.203 38.271 38.460 0.023 0.000 0.976 38 Y HN 0.448 nan 8.280 nan 0.000 0.505 39 E N 0.329 120.604 120.200 0.125 0.000 2.070 39 E HA -0.239 4.111 4.350 0.000 0.000 0.197 39 E C 0.924 177.487 176.600 -0.062 0.000 1.004 39 E CA 1.036 57.453 56.400 0.028 0.000 0.805 39 E CB -0.167 29.563 29.700 0.051 0.000 0.744 39 E HN 0.601 nan 8.360 nan 0.000 0.451 43 V N 0.971 120.837 119.914 -0.081 0.000 2.343 43 V HA -0.206 3.914 4.120 0.000 0.000 0.247 43 V C 2.507 178.583 176.094 -0.030 0.000 1.051 43 V CA 2.776 65.050 62.300 -0.044 0.000 1.036 43 V CB -0.685 31.116 31.823 -0.037 0.000 0.654 43 V HN 0.431 nan 8.190 nan 0.000 0.451 44 R N -0.356 120.119 120.500 -0.042 0.000 2.073 44 R HA -0.145 4.195 4.340 0.000 0.000 0.234 44 R C 2.396 178.703 176.300 0.012 0.000 1.134 44 R CA 1.453 57.541 56.100 -0.021 0.000 0.952 44 R CB -0.312 29.960 30.300 -0.045 0.000 0.850 44 R HN 0.520 nan 8.270 nan 0.000 0.433 45 E N 0.399 120.592 120.200 -0.012 0.000 2.085 45 E HA -0.177 4.173 4.350 0.000 0.000 0.194 45 E C 1.944 178.586 176.600 0.070 0.000 0.994 45 E CA 1.333 57.752 56.400 0.031 0.000 0.801 45 E CB -0.148 29.541 29.700 -0.018 0.000 0.743 45 E HN 0.337 nan 8.360 nan 0.000 0.453 46 A N 0.759 123.593 122.820 0.024 0.000 1.930 46 A HA -0.138 4.182 4.320 0.000 0.000 0.217 46 A C 2.438 180.037 177.584 0.025 0.000 1.175 46 A CA 1.924 53.972 52.037 0.019 0.000 0.627 46 A CB -0.747 18.252 19.000 -0.001 0.000 0.815 46 A HN 0.214 nan 8.150 nan 0.000 0.443 47 T N -1.528 113.047 114.554 0.035 0.000 2.777 47 T HA -0.158 4.192 4.350 0.000 0.000 0.266 47 T C 1.805 176.542 174.700 0.061 0.000 1.040 47 T CA 1.614 63.735 62.100 0.035 0.000 1.141 47 T CB -0.443 68.445 68.868 0.033 0.000 0.868 47 T HN 0.574 nan 8.240 nan 0.000 0.444 48 Y N 2.152 122.437 120.300 -0.025 0.000 2.165 48 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 48 Y C 2.556 178.446 175.900 -0.018 0.000 1.155 48 Y CA 1.332 59.419 58.100 -0.021 0.000 1.164 48 Y CB -0.388 38.058 38.460 -0.023 0.000 0.978 48 Y HN 0.061 nan 8.280 nan 0.000 0.513 49 Q N 0.280 120.042 119.800 -0.063 0.000 2.124 49 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 49 Q C 2.106 178.016 176.000 -0.149 0.000 0.977 49 Q CA 1.495 57.211 55.803 -0.146 0.000 0.850 49 Q CB -0.290 28.429 28.738 -0.032 0.000 0.901 49 Q HN 0.562 nan 8.270 nan 0.000 0.429 50 E N 0.476 120.621 120.200 -0.091 0.000 2.072 50 E HA -0.033 4.317 4.350 0.000 0.000 0.190 50 E C 2.161 178.705 176.600 -0.093 0.000 0.982 50 E CA 0.417 56.773 56.400 -0.072 0.000 0.803 50 E CB -0.055 29.622 29.700 -0.038 0.000 0.755 50 E HN 0.334 nan 8.360 nan 0.000 0.453 51 L N 0.427 121.583 121.223 -0.112 0.000 2.275 51 L HA -0.098 4.242 4.340 0.000 0.000 0.215 51 L C 2.465 179.236 176.870 -0.166 0.000 1.119 51 L CA 0.368 55.142 54.840 -0.109 0.000 0.790 51 L CB -0.211 41.807 42.059 -0.070 0.000 0.919 51 L HN 0.105 nan 8.230 nan 0.000 0.443 52 L N -0.522 120.535 121.223 -0.276 0.000 2.156 52 L HA -0.192 4.148 4.340 0.000 0.000 0.208 52 L C 2.553 179.333 176.870 -0.150 0.000 1.095 52 L CA 1.196 55.872 54.840 -0.272 0.000 0.770 52 L CB -0.214 41.613 42.059 -0.387 0.000 0.914 52 L HN 0.236 nan 8.230 nan 0.000 0.439 53 K N -0.811 119.516 120.400 -0.122 0.000 1.973 53 K HA -0.130 4.190 4.320 0.000 0.000 0.212 53 K C 1.325 177.889 176.600 -0.061 0.000 1.047 53 K CA 1.287 57.527 56.287 -0.077 0.000 0.937 53 K CB -0.708 31.755 32.500 -0.062 0.000 0.721 53 K HN 0.461 nan 8.250 nan 0.000 0.440 54 H N 0.000 119.036 119.070 -0.057 0.000 0.000 54 H HA 0.000 4.556 4.556 0.000 0.000 0.000 54 H CA 0.000 56.023 56.048 -0.042 0.000 0.000 54 H CB 0.000 29.741 29.762 -0.034 0.000 0.000 54 H HN 0.000 nan 8.280 nan 0.000 0.000