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_I DATA FIRST_RESID 4 DATA SEQUENCE PIELSLEQQF SIRSFATQVQ NXSHDQAKDF LVKLYEQXVV REATYQELLK DATA SEQUENCE HQWG 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.289 177.300 -0.019 0.000 1.155 4 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 4 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 5 I N 0.574 121.130 120.570 -0.024 0.000 2.396 5 I HA 0.574 4.745 4.170 0.000 0.000 0.292 5 I C 0.850 176.951 176.117 -0.027 0.000 0.999 5 I CA 0.523 61.806 61.300 -0.028 0.000 1.310 5 I CB 1.602 39.580 38.000 -0.038 0.000 1.404 5 I HN 0.764 nan 8.210 nan 0.000 0.496 6 E N 7.819 128.005 120.200 -0.024 0.000 2.200 6 E HA 0.482 4.832 4.350 0.000 0.000 0.283 6 E C -0.832 175.755 176.600 -0.022 0.000 1.015 6 E CA -0.638 55.750 56.400 -0.020 0.000 0.819 6 E CB 0.728 30.419 29.700 -0.014 0.000 1.081 6 E HN 0.660 nan 8.360 nan 0.000 0.397 7 L N 2.445 123.654 121.223 -0.024 0.000 2.380 7 L HA 0.325 4.665 4.340 0.000 0.000 0.273 7 L C 1.334 178.201 176.870 -0.006 0.000 1.138 7 L CA -0.718 54.109 54.840 -0.022 0.000 0.832 7 L CB 1.325 43.364 42.059 -0.033 0.000 1.124 7 L HN 0.804 nan 8.230 nan 0.000 0.454 8 S N 2.571 118.274 115.700 0.005 0.000 2.580 8 S HA 0.123 4.593 4.470 0.000 0.000 0.266 8 S C 1.265 175.898 174.600 0.054 0.000 1.354 8 S CA -0.632 57.584 58.200 0.027 0.000 1.008 8 S CB 0.760 63.977 63.200 0.028 0.000 0.898 8 S HN 0.598 nan 8.310 nan 0.000 0.555 9 L N 0.761 122.039 121.223 0.092 0.000 2.043 9 L HA -0.201 4.139 4.340 0.000 0.000 0.212 9 L C 2.902 179.919 176.870 0.246 0.000 1.075 9 L CA 2.081 57.036 54.840 0.192 0.000 0.752 9 L CB -0.766 41.405 42.059 0.187 0.000 0.891 9 L HN 0.820 nan 8.230 nan 0.000 0.432 10 E N -0.584 119.706 120.200 0.149 0.000 2.077 10 E HA -0.269 4.081 4.350 0.000 0.000 0.193 10 E C 2.238 178.911 176.600 0.122 0.000 0.989 10 E CA 1.208 57.692 56.400 0.140 0.000 0.800 10 E CB -0.056 29.693 29.700 0.081 0.000 0.746 10 E HN 0.538 nan 8.360 nan 0.000 0.452 11 Q N 0.420 120.261 119.800 0.069 0.000 2.084 11 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 11 Q C 2.297 178.295 176.000 -0.002 0.000 0.978 11 Q CA 1.499 57.319 55.803 0.028 0.000 0.844 11 Q CB -0.112 28.627 28.738 0.002 0.000 0.898 11 Q HN 0.297 nan 8.270 nan 0.000 0.426 12 Q N 0.080 119.857 119.800 -0.038 0.000 2.084 12 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 12 Q C 1.502 177.320 176.000 -0.304 0.000 0.978 12 Q CA 1.365 57.052 55.803 -0.193 0.000 0.844 12 Q CB -0.035 28.531 28.738 -0.285 0.000 0.898 12 Q HN 0.350 nan 8.270 nan 0.000 0.426 13 F N 0.102 120.066 119.950 0.023 0.000 2.558 13 F HA -0.016 4.511 4.527 0.000 0.000 0.298 13 F C 2.682 178.507 175.800 0.042 0.000 1.119 13 F CA 0.922 58.940 58.000 0.029 0.000 1.451 13 F CB -0.172 38.841 39.000 0.022 0.000 1.091 13 F HN 0.114 nan 8.300 nan 0.000 0.563 14 S N 0.318 116.103 115.700 0.142 0.000 2.387 14 S HA -0.105 4.365 4.470 0.000 0.000 0.226 14 S C 2.139 176.806 174.600 0.113 0.000 1.026 14 S CA 0.977 59.247 58.200 0.117 0.000 0.972 14 S CB -0.326 62.921 63.200 0.077 0.000 0.814 14 S HN 0.329 nan 8.310 nan 0.000 0.477 15 I N 1.061 121.665 120.570 0.055 0.000 2.226 15 I HA -0.156 4.014 4.170 0.000 0.000 0.245 15 I C 2.854 179.034 176.117 0.105 0.000 1.100 15 I CA 1.318 62.661 61.300 0.071 0.000 1.374 15 I CB -0.336 37.663 38.000 -0.001 0.000 1.057 15 I HN 0.297 nan 8.210 nan 0.000 0.413 16 R N 0.264 120.785 120.500 0.035 0.000 2.075 16 R HA -0.169 4.171 4.340 0.000 0.000 0.232 16 R C 2.540 178.901 176.300 0.102 0.000 1.126 16 R CA 1.762 57.889 56.100 0.045 0.000 0.963 16 R CB -0.201 30.102 30.300 0.005 0.000 0.858 16 R HN 0.182 nan 8.270 nan 0.000 0.435 17 S N -0.077 115.709 115.700 0.143 0.000 2.356 17 S HA -0.185 4.285 4.470 0.000 0.000 0.223 17 S C 1.667 176.337 174.600 0.118 0.000 1.032 17 S CA 1.332 59.608 58.200 0.126 0.000 1.005 17 S CB -0.436 62.848 63.200 0.139 0.000 0.867 17 S HN 0.434 nan 8.310 nan 0.000 0.449 18 F N 2.474 122.434 119.950 0.016 0.000 2.120 18 F HA -0.136 4.391 4.527 0.000 0.000 0.300 18 F C 2.312 178.105 175.800 -0.012 0.000 1.095 18 F CA 1.368 59.367 58.000 -0.001 0.000 1.249 18 F CB -0.964 38.050 39.000 0.024 0.000 0.995 18 F HN 0.263 nan 8.300 nan 0.000 0.480 19 A N -0.342 122.495 122.820 0.028 0.000 1.940 19 A HA -0.248 4.072 4.320 0.000 0.000 0.219 19 A C 2.264 179.771 177.584 -0.128 0.000 1.176 19 A CA 2.600 54.597 52.037 -0.068 0.000 0.631 19 A CB -1.652 17.360 19.000 0.019 0.000 0.814 19 A HN 0.556 nan 8.150 nan 0.000 0.446 20 T N -2.834 111.671 114.554 -0.081 0.000 2.788 20 T HA -0.181 4.169 4.350 0.000 0.000 0.268 20 T C 1.822 176.438 174.700 -0.139 0.000 1.044 20 T CA 1.475 63.527 62.100 -0.080 0.000 1.139 20 T CB -0.332 68.515 68.868 -0.035 0.000 0.867 20 T HN 0.435 nan 8.240 nan 0.000 0.454 21 Q N 0.800 120.473 119.800 -0.212 0.000 2.079 21 Q HA 0.061 4.401 4.340 0.000 0.000 0.200 21 Q C 2.747 178.534 176.000 -0.354 0.000 0.974 21 Q CA 1.008 56.644 55.803 -0.277 0.000 0.840 21 Q CB -0.965 27.579 28.738 -0.324 0.000 0.898 21 Q HN 0.524 nan 8.270 nan 0.000 0.430 22 V N 1.420 121.045 119.914 -0.481 0.000 2.343 22 V HA -0.264 3.856 4.120 0.000 0.000 0.247 22 V C 2.447 178.420 176.094 -0.201 0.000 1.051 22 V CA 1.971 64.038 62.300 -0.389 0.000 1.036 22 V CB -0.621 30.945 31.823 -0.427 0.000 0.654 22 V HN 0.317 nan 8.190 nan 0.000 0.451 23 Q N 0.787 120.490 119.800 -0.162 0.000 2.234 23 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 23 Q C 1.049 176.998 176.000 -0.085 0.000 0.980 23 Q CA 1.319 57.064 55.803 -0.097 0.000 0.869 23 Q CB -0.220 28.473 28.738 -0.074 0.000 0.912 23 Q HN 0.698 nan 8.270 nan 0.000 0.436 27 H N 0.551 119.621 119.070 0.000 0.000 2.289 27 H HA -0.140 4.416 4.556 0.000 0.000 0.296 27 H C 1.027 176.366 175.328 0.018 0.000 1.091 27 H CA 2.286 58.339 56.048 0.008 0.000 1.274 27 H CB -0.170 29.596 29.762 0.006 0.000 1.364 27 H HN 0.665 nan 8.280 nan 0.000 0.490 28 D N 0.199 120.589 120.400 -0.016 0.000 2.144 28 D HA -0.135 4.505 4.640 0.000 0.000 0.199 28 D C 2.324 178.623 176.300 -0.002 0.000 0.984 28 D CA 0.921 54.873 54.000 -0.080 0.000 0.834 28 D CB -0.271 40.499 40.800 -0.050 0.000 0.955 28 D HN 0.548 nan 8.370 nan 0.000 0.465 29 Q N 0.100 119.920 119.800 0.034 0.000 2.079 29 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 29 Q C 2.188 178.249 176.000 0.100 0.000 0.974 29 Q CA 1.349 57.186 55.803 0.057 0.000 0.840 29 Q CB -0.061 28.694 28.738 0.027 0.000 0.898 29 Q HN 0.219 nan 8.270 nan 0.000 0.430 30 A N 1.413 124.289 122.820 0.095 0.000 1.877 30 A HA -0.211 4.109 4.320 0.000 0.000 0.216 30 A C 1.910 179.587 177.584 0.154 0.000 1.186 30 A CA 1.458 53.573 52.037 0.131 0.000 0.620 30 A CB -0.311 18.761 19.000 0.120 0.000 0.822 30 A HN 0.168 nan 8.150 nan 0.000 0.443 31 K N -0.479 119.979 120.400 0.097 0.000 2.063 31 K HA -0.170 4.150 4.320 0.000 0.000 0.208 31 K C 1.568 178.205 176.600 0.062 0.000 1.048 31 K CA 1.590 57.911 56.287 0.056 0.000 0.928 31 K CB -0.285 32.196 32.500 -0.031 0.000 0.713 31 K HN 0.398 nan 8.250 nan 0.000 0.442 32 D N 0.281 120.724 120.400 0.072 0.000 2.097 32 D HA -0.136 4.504 4.640 0.000 0.000 0.197 32 D C 1.610 177.976 176.300 0.110 0.000 0.984 32 D CA 0.868 54.912 54.000 0.074 0.000 0.826 32 D CB -0.261 40.585 40.800 0.078 0.000 0.973 32 D HN 0.054 nan 8.370 nan 0.000 0.460 33 F N 0.815 120.795 119.950 0.050 0.000 2.234 33 F HA -0.098 4.429 4.527 0.000 0.000 0.299 33 F C 1.980 177.844 175.800 0.107 0.000 1.087 33 F CA 0.501 58.549 58.000 0.080 0.000 1.340 33 F CB -0.037 39.016 39.000 0.087 0.000 1.031 33 F HN -0.092 nan 8.300 nan 0.000 0.500 34 L N -0.351 120.956 121.223 0.141 0.000 2.093 34 L HA -0.125 4.215 4.340 0.000 0.000 0.208 34 L C 2.179 179.059 176.870 0.016 0.000 1.085 34 L CA 1.511 56.412 54.840 0.102 0.000 0.755 34 L CB -0.976 41.156 42.059 0.123 0.000 0.904 34 L HN 0.024 nan 8.230 nan 0.000 0.435 35 V N -0.243 119.668 119.914 -0.005 0.000 2.343 35 V HA -0.246 3.874 4.120 0.000 0.000 0.247 35 V C 2.669 178.744 176.094 -0.033 0.000 1.051 35 V CA 1.608 63.907 62.300 -0.003 0.000 1.036 35 V CB -0.777 31.040 31.823 -0.009 0.000 0.654 35 V HN 0.389 nan 8.190 nan 0.000 0.451 36 K N -0.137 120.168 120.400 -0.158 0.000 2.097 36 K HA -0.131 4.189 4.320 0.000 0.000 0.206 36 K C 2.096 178.508 176.600 -0.314 0.000 1.049 36 K CA 1.195 57.328 56.287 -0.257 0.000 0.933 36 K CB -0.716 31.557 32.500 -0.379 0.000 0.717 36 K HN 0.352 nan 8.250 nan 0.000 0.442 37 L N 0.364 121.341 121.223 -0.410 0.000 2.056 37 L HA -0.171 4.170 4.340 0.000 0.000 0.207 37 L C 2.355 179.176 176.870 -0.081 0.000 1.078 37 L CA 1.514 56.200 54.840 -0.256 0.000 0.749 37 L CB -0.730 41.257 42.059 -0.120 0.000 0.901 37 L HN 0.126 nan 8.230 nan 0.000 0.433 38 Y N 0.673 120.908 120.300 -0.108 0.000 2.128 38 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 38 Y C 2.678 178.541 175.900 -0.062 0.000 1.154 38 Y CA 2.365 60.427 58.100 -0.063 0.000 1.149 38 Y CB -0.245 38.190 38.460 -0.042 0.000 0.976 38 Y HN 0.485 nan 8.280 nan 0.000 0.505 39 E N -0.089 120.100 120.200 -0.018 0.000 2.085 39 E HA -0.207 4.143 4.350 0.000 0.000 0.194 39 E C 0.826 177.343 176.600 -0.138 0.000 0.994 39 E CA 0.820 57.175 56.400 -0.075 0.000 0.801 39 E CB -0.060 29.624 29.700 -0.026 0.000 0.743 39 E HN 0.437 nan 8.360 nan 0.000 0.453 43 V N 1.095 120.943 119.914 -0.110 0.000 2.307 43 V HA -0.208 3.912 4.120 0.000 0.000 0.245 43 V C 2.523 178.573 176.094 -0.073 0.000 1.045 43 V CA 2.827 65.080 62.300 -0.078 0.000 1.024 43 V CB -0.694 31.086 31.823 -0.072 0.000 0.651 43 V HN 0.470 nan 8.190 nan 0.000 0.449 44 R N -0.334 120.128 120.500 -0.063 0.000 2.096 44 R HA -0.128 4.212 4.340 0.000 0.000 0.235 44 R C 2.341 178.668 176.300 0.045 0.000 1.127 44 R CA 1.226 57.307 56.100 -0.032 0.000 0.968 44 R CB -0.305 30.017 30.300 0.037 0.000 0.861 44 R HN 0.484 nan 8.270 nan 0.000 0.440 45 E N 0.724 120.947 120.200 0.038 0.000 2.077 45 E HA -0.162 4.188 4.350 0.000 0.000 0.193 45 E C 1.995 178.623 176.600 0.046 0.000 0.989 45 E CA 1.423 57.862 56.400 0.064 0.000 0.800 45 E CB -0.180 29.519 29.700 -0.002 0.000 0.746 45 E HN 0.348 nan 8.360 nan 0.000 0.452 46 A N 0.651 123.468 122.820 -0.005 0.000 1.898 46 A HA -0.137 4.183 4.320 0.000 0.000 0.216 46 A C 2.462 180.035 177.584 -0.019 0.000 1.181 46 A CA 1.954 53.985 52.037 -0.010 0.000 0.620 46 A CB -0.821 18.163 19.000 -0.026 0.000 0.819 46 A HN 0.227 nan 8.150 nan 0.000 0.442 47 T N -1.072 113.437 114.554 -0.074 0.000 2.674 47 T HA -0.164 4.186 4.350 0.000 0.000 0.265 47 T C 1.761 176.372 174.700 -0.149 0.000 1.039 47 T CA 1.911 63.916 62.100 -0.158 0.000 1.150 47 T CB -0.465 68.217 68.868 -0.310 0.000 0.864 47 T HN 0.523 nan 8.240 nan 0.000 0.427 48 Y N 1.786 122.080 120.300 -0.010 0.000 2.242 48 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 48 Y C 2.757 178.659 175.900 0.003 0.000 1.137 48 Y CA 0.758 58.854 58.100 -0.008 0.000 1.181 48 Y CB -0.548 37.901 38.460 -0.018 0.000 0.989 48 Y HN 0.307 nan 8.280 nan 0.000 0.527 49 Q N -0.491 119.395 119.800 0.143 0.000 2.170 49 Q HA -0.235 4.105 4.340 0.000 0.000 0.203 49 Q C 2.029 178.077 176.000 0.079 0.000 0.976 49 Q CA 1.554 57.412 55.803 0.093 0.000 0.858 49 Q CB -0.097 28.680 28.738 0.064 0.000 0.907 49 Q HN 0.397 nan 8.270 nan 0.000 0.433 50 E N 1.094 121.336 120.200 0.070 0.000 2.072 50 E HA -0.131 4.219 4.350 0.000 0.000 0.191 50 E C 1.719 178.408 176.600 0.149 0.000 0.985 50 E CA 0.862 57.318 56.400 0.095 0.000 0.801 50 E CB -0.160 29.587 29.700 0.078 0.000 0.750 50 E HN 0.292 nan 8.360 nan 0.000 0.452 51 L N 0.119 121.409 121.223 0.112 0.000 2.191 51 L HA -0.139 4.201 4.340 0.000 0.000 0.212 51 L C 2.385 179.312 176.870 0.095 0.000 1.103 51 L CA 0.680 55.589 54.840 0.115 0.000 0.769 51 L CB -0.349 41.761 42.059 0.084 0.000 0.908 51 L HN 0.233 nan 8.230 nan 0.000 0.438 52 L N -0.353 120.920 121.223 0.084 0.000 2.093 52 L HA -0.210 4.130 4.340 0.000 0.000 0.208 52 L C 2.402 179.325 176.870 0.088 0.000 1.085 52 L CA 1.330 56.199 54.840 0.048 0.000 0.755 52 L CB -0.392 41.711 42.059 0.073 0.000 0.904 52 L HN 0.234 nan 8.230 nan 0.000 0.435 53 K N -0.967 119.498 120.400 0.108 0.000 2.362 53 K HA -0.130 4.190 4.320 0.000 0.000 0.200 53 K C 0.787 177.401 176.600 0.024 0.000 1.046 53 K CA 0.901 57.245 56.287 0.095 0.000 0.952 53 K CB -0.072 32.385 32.500 -0.072 0.000 0.753 53 K HN 0.406 nan 8.250 nan 0.000 0.466 54 H N -0.255 118.888 119.070 0.121 0.000 2.469 54 H HA 0.147 4.703 4.556 0.000 0.000 0.286 54 H C 0.683 175.984 175.328 -0.044 0.000 1.106 54 H CA -0.175 55.925 56.048 0.086 0.000 1.055 54 H CB 0.547 30.333 29.762 0.039 0.000 1.618 54 H HN 0.143 nan 8.280 nan 0.000 0.559 55 Q N -0.414 119.242 119.800 -0.240 0.000 2.435 55 Q HA -0.060 4.280 4.340 0.000 0.000 0.207 55 Q C 0.678 176.312 176.000 -0.609 0.000 0.956 55 Q CA 0.648 56.080 55.803 -0.619 0.000 0.917 55 Q CB 0.362 28.365 28.738 -1.225 0.000 0.997 55 Q HN 0.688 nan 8.270 nan 0.000 0.497 56 W N 0.267 121.591 121.300 0.039 0.000 3.127 56 W HA 0.328 4.988 4.660 0.000 0.000 0.344 56 W C 0.828 177.372 176.519 0.042 0.000 1.151 56 W CA -0.262 57.101 57.345 0.029 0.000 1.765 56 W CB 0.076 29.543 29.460 0.012 0.000 1.085 56 W HN 0.010 nan 8.180 nan 0.000 0.596 57 G N 0.000 108.949 108.800 0.248 0.000 5.446 57 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 57 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 57 G CA 0.000 45.213 45.100 0.188 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925