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_G DATA FIRST_RESID 4 DATA SEQUENCE PIELSLEQQF SIRSFATQVQ NXSHDQAKDF LVKLYEQXVV REATYQELLK DATA SEQUENCE HQW 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 0.000 177.306 177.300 0.010 0.000 1.155 4 P CA 0.000 63.106 63.100 0.010 0.000 0.800 4 P CB 0.000 31.705 31.700 0.009 0.000 0.726 5 I N 1.603 122.180 120.570 0.011 0.000 2.638 5 I HA 0.205 4.376 4.170 0.001 0.000 0.286 5 I C 0.774 176.899 176.117 0.013 0.000 1.088 5 I CA -0.366 60.940 61.300 0.011 0.000 1.397 5 I CB 1.724 39.730 38.000 0.010 0.000 1.414 5 I HN 0.516 nan 8.210 nan 0.000 0.566 6 E N 6.076 126.283 120.200 0.012 0.000 2.223 6 E HA 0.297 4.648 4.350 0.001 0.000 0.282 6 E C -0.641 175.970 176.600 0.019 0.000 1.046 6 E CA -0.378 56.031 56.400 0.015 0.000 0.857 6 E CB 1.185 30.892 29.700 0.013 0.000 1.055 6 E HN 0.351 nan 8.360 nan 0.000 0.409 7 L N 2.191 123.429 121.223 0.025 0.000 2.334 7 L HA 0.188 4.528 4.340 0.001 0.000 0.277 7 L C 0.998 177.891 176.870 0.038 0.000 1.075 7 L CA -0.627 54.233 54.840 0.032 0.000 0.804 7 L CB 1.204 43.286 42.059 0.039 0.000 1.174 7 L HN 0.478 nan 8.230 nan 0.000 0.438 8 S N 1.564 117.287 115.700 0.038 0.000 2.589 8 S HA 0.080 4.551 4.470 0.001 0.000 0.265 8 S C 0.859 175.501 174.600 0.070 0.000 1.342 8 S CA -0.607 57.618 58.200 0.042 0.000 1.005 8 S CB 0.925 64.142 63.200 0.028 0.000 0.909 8 S HN 0.577 nan 8.310 nan 0.000 0.555 9 L N 1.440 122.707 121.223 0.074 0.000 2.083 9 L HA -0.095 4.246 4.340 0.001 0.000 0.209 9 L C 2.711 179.683 176.870 0.170 0.000 1.083 9 L CA 2.417 57.339 54.840 0.135 0.000 0.752 9 L CB -1.190 40.928 42.059 0.099 0.000 0.899 9 L HN 1.008 nan 8.230 nan 0.000 0.433 10 E N -1.289 118.945 120.200 0.056 0.000 2.077 10 E HA -0.311 4.039 4.350 0.001 0.000 0.193 10 E C 1.980 178.650 176.600 0.117 0.000 0.989 10 E CA 1.573 57.997 56.400 0.040 0.000 0.800 10 E CB -0.595 29.099 29.700 -0.011 0.000 0.746 10 E HN 0.674 nan 8.360 nan 0.000 0.452 11 Q N 0.477 120.333 119.800 0.095 0.000 2.124 11 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 11 Q C 2.337 178.405 176.000 0.114 0.000 0.977 11 Q CA 1.832 57.688 55.803 0.087 0.000 0.850 11 Q CB -0.060 28.712 28.738 0.057 0.000 0.901 11 Q HN 0.454 nan 8.270 nan 0.000 0.429 12 Q N -0.339 119.544 119.800 0.138 0.000 2.096 12 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 12 Q C 1.748 177.822 176.000 0.123 0.000 0.982 12 Q CA 1.339 57.211 55.803 0.115 0.000 0.850 12 Q CB -0.124 28.681 28.738 0.112 0.000 0.901 12 Q HN 0.294 nan 8.270 nan 0.000 0.422 13 F N 0.451 120.417 119.950 0.025 0.000 2.146 13 F HA -0.184 4.343 4.527 0.001 0.000 0.298 13 F C 2.553 178.377 175.800 0.040 0.000 1.096 13 F CA 1.245 59.262 58.000 0.028 0.000 1.275 13 F CB -0.271 38.743 39.000 0.024 0.000 1.008 13 F HN -0.060 nan 8.300 nan 0.000 0.480 14 S N 0.211 116.046 115.700 0.225 0.000 2.368 14 S HA -0.139 4.332 4.470 0.001 0.000 0.224 14 S C 2.158 176.841 174.600 0.139 0.000 1.029 14 S CA 1.237 59.529 58.200 0.153 0.000 0.988 14 S CB -0.444 62.817 63.200 0.102 0.000 0.838 14 S HN 0.260 nan 8.310 nan 0.000 0.462 15 I N 1.110 121.751 120.570 0.118 0.000 2.252 15 I HA -0.150 4.021 4.170 0.001 0.000 0.245 15 I C 2.667 178.853 176.117 0.116 0.000 1.102 15 I CA 1.012 62.389 61.300 0.128 0.000 1.385 15 I CB -0.264 37.789 38.000 0.089 0.000 1.064 15 I HN 0.193 nan 8.210 nan 0.000 0.414 16 R N 0.845 121.375 120.500 0.049 0.000 2.091 16 R HA -0.178 4.162 4.340 0.001 0.000 0.238 16 R C 2.382 178.691 176.300 0.016 0.000 1.136 16 R CA 2.054 58.150 56.100 -0.007 0.000 0.959 16 R CB -0.150 30.086 30.300 -0.106 0.000 0.856 16 R HN 0.211 nan 8.270 nan 0.000 0.437 17 S N 0.176 115.915 115.700 0.065 0.000 2.370 17 S HA -0.160 4.311 4.470 0.001 0.000 0.226 17 S C 1.442 176.105 174.600 0.105 0.000 1.033 17 S CA 1.368 59.617 58.200 0.082 0.000 1.011 17 S CB -0.406 62.868 63.200 0.124 0.000 0.852 17 S HN 0.377 nan 8.310 nan 0.000 0.457 18 F N 2.391 122.332 119.950 -0.016 0.000 2.163 18 F HA 0.059 4.586 4.527 0.000 0.000 0.297 18 F C 2.336 178.089 175.800 -0.078 0.000 1.094 18 F CA 0.675 58.646 58.000 -0.047 0.000 1.290 18 F CB -0.832 38.149 39.000 -0.033 0.000 1.017 18 F HN 0.163 nan 8.300 nan 0.000 0.483 19 A N -0.542 122.230 122.820 -0.080 0.000 1.940 19 A HA -0.187 4.134 4.320 0.001 0.000 0.219 19 A C 2.192 179.654 177.584 -0.203 0.000 1.176 19 A CA 2.266 54.198 52.037 -0.176 0.000 0.631 19 A CB -1.441 17.518 19.000 -0.067 0.000 0.814 19 A HN 0.422 nan 8.150 nan 0.000 0.446 20 T N 0.262 114.732 114.554 -0.140 0.000 2.720 20 T HA -0.230 4.121 4.350 0.001 0.000 0.268 20 T C 2.041 176.641 174.700 -0.167 0.000 1.037 20 T CA 1.862 63.888 62.100 -0.124 0.000 1.144 20 T CB -0.317 68.508 68.868 -0.072 0.000 0.864 20 T HN 0.664 nan 8.240 nan 0.000 0.444 21 Q N 0.186 119.849 119.800 -0.227 0.000 2.020 21 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 21 Q C 2.645 178.425 176.000 -0.367 0.000 0.982 21 Q CA 1.300 56.940 55.803 -0.272 0.000 0.838 21 Q CB -0.485 28.080 28.738 -0.288 0.000 0.899 21 Q HN 0.355 nan 8.270 nan 0.000 0.423 22 V N 1.913 121.491 119.914 -0.560 0.000 2.343 22 V HA -0.304 3.817 4.120 0.001 0.000 0.247 22 V C 2.435 178.364 176.094 -0.275 0.000 1.051 22 V CA 2.253 64.251 62.300 -0.504 0.000 1.036 22 V CB -0.917 30.543 31.823 -0.606 0.000 0.654 22 V HN 0.521 nan 8.190 nan 0.000 0.451 23 Q N 0.220 119.888 119.800 -0.219 0.000 2.437 23 Q HA -0.089 4.252 4.340 0.001 0.000 0.210 23 Q C 0.934 176.866 176.000 -0.113 0.000 0.972 23 Q CA 0.973 56.691 55.803 -0.142 0.000 0.903 23 Q CB -0.151 28.518 28.738 -0.115 0.000 0.967 23 Q HN 0.661 nan 8.270 nan 0.000 0.486 27 H N 0.383 119.453 119.070 -0.000 0.000 2.319 27 H HA -0.118 4.438 4.556 0.001 0.000 0.299 27 H C 1.285 176.624 175.328 0.017 0.000 1.092 27 H CA 2.159 58.210 56.048 0.005 0.000 1.302 27 H CB -0.062 29.702 29.762 0.004 0.000 1.373 27 H HN 0.636 nan 8.280 nan 0.000 0.497 28 D N 0.032 120.506 120.400 0.123 0.000 2.117 28 D HA -0.131 4.509 4.640 0.001 0.000 0.198 28 D C 2.206 178.554 176.300 0.081 0.000 0.982 28 D CA 0.931 54.953 54.000 0.038 0.000 0.828 28 D CB -0.074 40.728 40.800 0.003 0.000 0.967 28 D HN 0.576 nan 8.370 nan 0.000 0.464 29 Q N 0.312 120.168 119.800 0.093 0.000 2.124 29 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 29 Q C 2.141 178.236 176.000 0.159 0.000 0.977 29 Q CA 1.335 57.208 55.803 0.116 0.000 0.850 29 Q CB -0.026 28.768 28.738 0.094 0.000 0.901 29 Q HN 0.181 nan 8.270 nan 0.000 0.429 30 A N 1.174 124.072 122.820 0.130 0.000 1.897 30 A HA -0.160 4.160 4.320 0.001 0.000 0.215 30 A C 1.890 179.576 177.584 0.171 0.000 1.181 30 A CA 1.159 53.269 52.037 0.123 0.000 0.620 30 A CB -0.177 18.861 19.000 0.062 0.000 0.821 30 A HN 0.141 nan 8.150 nan 0.000 0.443 31 K N -0.241 120.257 120.400 0.164 0.000 2.026 31 K HA -0.148 4.172 4.320 0.001 0.000 0.208 31 K C 1.537 178.214 176.600 0.129 0.000 1.048 31 K CA 1.531 57.899 56.287 0.136 0.000 0.929 31 K CB -0.278 32.281 32.500 0.098 0.000 0.713 31 K HN 0.372 nan 8.250 nan 0.000 0.439 32 D N 0.388 120.862 120.400 0.122 0.000 2.117 32 D HA -0.165 4.476 4.640 0.001 0.000 0.197 32 D C 1.667 178.053 176.300 0.143 0.000 0.987 32 D CA 0.974 55.036 54.000 0.104 0.000 0.829 32 D CB -0.267 40.582 40.800 0.082 0.000 0.961 32 D HN 0.055 nan 8.370 nan 0.000 0.460 33 F N 0.855 120.851 119.950 0.076 0.000 2.186 33 F HA -0.100 4.427 4.527 0.001 0.000 0.299 33 F C 2.029 177.901 175.800 0.120 0.000 1.090 33 F CA 0.539 58.601 58.000 0.103 0.000 1.307 33 F CB -0.144 38.929 39.000 0.122 0.000 1.019 33 F HN -0.095 nan 8.300 nan 0.000 0.489 34 L N -0.490 120.949 121.223 0.361 0.000 2.093 34 L HA -0.090 4.250 4.340 0.001 0.000 0.208 34 L C 2.122 179.119 176.870 0.211 0.000 1.085 34 L CA 1.479 56.491 54.840 0.288 0.000 0.755 34 L CB -0.928 41.248 42.059 0.196 0.000 0.904 34 L HN 0.014 nan 8.230 nan 0.000 0.435 35 V N -0.513 119.491 119.914 0.150 0.000 2.379 35 V HA -0.230 3.891 4.120 0.001 0.000 0.245 35 V C 2.573 178.738 176.094 0.117 0.000 1.044 35 V CA 1.786 64.161 62.300 0.125 0.000 1.036 35 V CB -0.574 31.295 31.823 0.077 0.000 0.664 35 V HN 0.438 nan 8.190 nan 0.000 0.453 36 K N -0.041 120.386 120.400 0.046 0.000 2.097 36 K HA -0.173 4.148 4.320 0.001 0.000 0.206 36 K C 2.014 178.602 176.600 -0.020 0.000 1.049 36 K CA 1.378 57.644 56.287 -0.036 0.000 0.933 36 K CB -0.251 32.145 32.500 -0.173 0.000 0.717 36 K HN 0.320 nan 8.250 nan 0.000 0.442 37 L N 0.068 121.322 121.223 0.053 0.000 2.109 37 L HA -0.101 4.240 4.340 0.001 0.000 0.207 37 L C 1.997 178.936 176.870 0.114 0.000 1.086 37 L CA 1.554 56.455 54.840 0.102 0.000 0.760 37 L CB -0.659 41.566 42.059 0.277 0.000 0.910 37 L HN 0.271 nan 8.230 nan 0.000 0.437 38 Y N 0.530 120.860 120.300 0.051 0.000 2.181 38 Y HA -0.259 4.292 4.550 0.001 0.000 0.288 38 Y C 2.603 178.514 175.900 0.019 0.000 1.146 38 Y CA 2.145 60.269 58.100 0.039 0.000 1.164 38 Y CB -0.198 38.288 38.460 0.044 0.000 0.982 38 Y HN 0.457 nan 8.280 nan 0.000 0.515 39 E N 0.441 120.651 120.200 0.017 0.000 2.058 39 E HA -0.255 4.096 4.350 0.001 0.000 0.194 39 E C 1.314 177.842 176.600 -0.120 0.000 0.997 39 E CA 0.878 57.239 56.400 -0.066 0.000 0.801 39 E CB -0.219 29.483 29.700 0.003 0.000 0.746 39 E HN 0.611 nan 8.360 nan 0.000 0.450 43 V N 0.937 120.780 119.914 -0.118 0.000 2.287 43 V HA -0.273 3.848 4.120 0.001 0.000 0.248 43 V C 2.509 178.539 176.094 -0.106 0.000 1.053 43 V CA 2.994 65.237 62.300 -0.095 0.000 1.027 43 V CB -0.678 31.091 31.823 -0.088 0.000 0.646 43 V HN 0.444 nan 8.190 nan 0.000 0.447 44 R N -0.503 119.928 120.500 -0.114 0.000 2.096 44 R HA -0.216 4.124 4.340 0.001 0.000 0.235 44 R C 2.363 178.605 176.300 -0.096 0.000 1.127 44 R CA 1.758 57.761 56.100 -0.162 0.000 0.968 44 R CB -0.227 30.010 30.300 -0.105 0.000 0.861 44 R HN 0.571 nan 8.270 nan 0.000 0.440 45 E N 0.407 120.617 120.200 0.016 0.000 2.077 45 E HA -0.154 4.197 4.350 0.001 0.000 0.193 45 E C 1.742 178.376 176.600 0.057 0.000 0.989 45 E CA 1.574 58.030 56.400 0.093 0.000 0.800 45 E CB -0.091 29.629 29.700 0.032 0.000 0.746 45 E HN 0.349 nan 8.360 nan 0.000 0.452 46 A N -0.451 122.365 122.820 -0.007 0.000 1.930 46 A HA -0.153 4.167 4.320 0.001 0.000 0.217 46 A C 2.419 179.992 177.584 -0.018 0.000 1.175 46 A CA 1.953 53.985 52.037 -0.009 0.000 0.627 46 A CB -0.962 18.021 19.000 -0.029 0.000 0.815 46 A HN 0.351 nan 8.150 nan 0.000 0.443 47 T N -1.186 113.321 114.554 -0.078 0.000 2.708 47 T HA -0.139 4.212 4.350 0.001 0.000 0.266 47 T C 1.737 176.388 174.700 -0.081 0.000 1.037 47 T CA 1.804 63.826 62.100 -0.131 0.000 1.146 47 T CB -0.428 68.284 68.868 -0.260 0.000 0.865 47 T HN 0.533 nan 8.240 nan 0.000 0.435 48 Y N 1.739 122.037 120.300 -0.004 0.000 2.242 48 Y HA -0.060 4.491 4.550 0.002 0.000 0.291 48 Y C 2.720 178.631 175.900 0.018 0.000 1.137 48 Y CA 0.568 58.672 58.100 0.007 0.000 1.181 48 Y CB -0.625 37.838 38.460 0.005 0.000 0.989 48 Y HN 0.288 nan 8.280 nan 0.000 0.527 49 Q N -0.203 119.695 119.800 0.163 0.000 2.135 49 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 49 Q C 2.194 178.245 176.000 0.085 0.000 0.981 49 Q CA 1.770 57.635 55.803 0.104 0.000 0.856 49 Q CB -0.161 28.616 28.738 0.066 0.000 0.902 49 Q HN 0.562 nan 8.270 nan 0.000 0.425 50 E N 0.043 120.279 120.200 0.060 0.000 2.072 50 E HA -0.166 4.184 4.350 0.001 0.000 0.190 50 E C 1.766 178.399 176.600 0.056 0.000 0.982 50 E CA 0.457 56.883 56.400 0.043 0.000 0.803 50 E CB 0.186 29.895 29.700 0.014 0.000 0.755 50 E HN 0.174 nan 8.360 nan 0.000 0.453 51 L N 0.794 122.058 121.223 0.068 0.000 2.127 51 L HA -0.190 4.151 4.340 0.001 0.000 0.211 51 L C 2.213 179.146 176.870 0.104 0.000 1.089 51 L CA 1.330 56.218 54.840 0.080 0.000 0.757 51 L CB -0.532 41.595 42.059 0.114 0.000 0.899 51 L HN 0.218 nan 8.230 nan 0.000 0.434 52 L N -0.794 120.514 121.223 0.141 0.000 2.131 52 L HA -0.169 4.172 4.340 0.001 0.000 0.206 52 L C 2.849 179.852 176.870 0.221 0.000 1.087 52 L CA 1.286 56.246 54.840 0.200 0.000 0.767 52 L CB -0.592 41.579 42.059 0.187 0.000 0.917 52 L HN 0.261 nan 8.230 nan 0.000 0.441 53 K N -0.543 119.943 120.400 0.144 0.000 2.155 53 K HA -0.113 4.208 4.320 0.001 0.000 0.203 53 K C 1.223 177.883 176.600 0.099 0.000 1.052 53 K CA 1.328 57.691 56.287 0.127 0.000 0.948 53 K CB -1.832 30.716 32.500 0.080 0.000 0.728 53 K HN 0.658 nan 8.250 nan 0.000 0.448 54 H N 0.030 119.139 119.070 0.064 0.000 2.820 54 H HA 0.668 5.225 4.556 0.001 0.000 0.248 54 H C 0.842 176.160 175.328 -0.017 0.000 1.714 54 H CA 0.287 56.348 56.048 0.022 0.000 1.334 54 H CB -0.225 nan 29.762 nan 0.000 1.693 54 H HN 0.576 nan 8.280 nan 0.000 0.548 55 Q N -0.213 119.558 119.800 -0.048 0.000 1.907 55 Q HA 0.013 4.354 4.340 0.001 0.000 0.149 55 Q C -0.328 175.478 176.000 -0.324 0.000 0.642 55 Q CA -0.078 55.589 55.803 -0.227 0.000 0.895 55 Q CB 0.458 29.018 28.738 -0.296 0.000 1.074 55 Q HN 0.733 nan 8.270 nan 0.000 0.284 56 W N 0.000 121.304 121.300 0.006 0.000 0.000 56 W HA 0.000 4.661 4.660 0.001 0.000 0.000 56 W CA 0.000 57.348 57.345 0.004 0.000 0.000 56 W CB 0.000 29.462 29.460 0.004 0.000 0.000 56 W HN 0.000 nan 8.180 nan 0.000 0.000