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 1jj6_1_C DATA FIRST_RESID 139 DATA SEQUENCE GRPRAINKHE QEQISRLLEK GHPRQQLAII FGIGVSTLYR YFPASSI 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 139 G HA2 0.000 nan 3.960 nan 0.000 0.244 139 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 139 G C 0.000 174.907 174.900 0.011 0.000 0.946 139 G CA 0.000 45.104 45.100 0.007 0.000 0.502 140 R N 0.939 121.447 120.500 0.014 0.000 2.543 140 R HA 0.466 4.807 4.340 0.002 0.000 0.277 140 R C -1.479 174.835 176.300 0.024 0.000 1.074 140 R CA -0.797 55.314 56.100 0.018 0.000 1.076 140 R CB 0.363 30.675 30.300 0.021 0.000 0.993 140 R HN 0.460 nan 8.270 nan 0.000 0.459 141 P HA 0.133 nan 4.420 nan 0.000 0.274 141 P C -0.898 176.429 177.300 0.044 0.000 1.237 141 P CA -0.248 62.870 63.100 0.031 0.000 0.793 141 P CB 0.762 32.478 31.700 0.027 0.000 0.977 142 R N 0.038 120.572 120.500 0.057 0.000 2.679 142 R HA 0.328 4.669 4.340 0.002 0.000 0.269 142 R C 1.461 177.796 176.300 0.058 0.000 1.076 142 R CA -0.049 56.105 56.100 0.090 0.000 1.160 142 R CB 0.324 30.702 30.300 0.130 0.000 1.054 142 R HN 0.566 nan 8.270 nan 0.000 0.507 143 A N 2.785 125.632 122.820 0.045 0.000 1.970 143 A HA 0.047 4.368 4.320 0.002 0.000 0.216 143 A C 0.941 178.498 177.584 -0.047 0.000 1.170 143 A CA 0.850 52.883 52.037 -0.007 0.000 0.645 143 A CB -0.300 18.685 19.000 -0.026 0.000 0.816 143 A HN 0.663 nan 8.150 nan 0.000 0.447 144 I N -1.230 119.262 120.570 -0.130 0.000 2.478 144 I HA 0.448 4.620 4.170 0.002 0.000 0.287 144 I C -0.983 175.102 176.117 -0.053 0.000 1.042 144 I CA -1.223 59.999 61.300 -0.130 0.000 1.067 144 I CB 1.606 39.411 38.000 -0.326 0.000 1.233 144 I HN 0.188 nan 8.210 nan 0.000 0.431 145 N N 4.122 122.827 118.700 0.007 0.000 2.294 145 N HA 0.162 4.903 4.740 0.002 0.000 0.248 145 N C 0.733 176.266 175.510 0.038 0.000 1.300 145 N CA -0.686 52.383 53.050 0.032 0.000 0.925 145 N CB 0.420 38.929 38.487 0.036 0.000 1.188 145 N HN 0.429 nan 8.380 nan 0.000 0.512 146 K N -1.734 118.695 120.400 0.049 0.000 2.097 146 K HA -0.190 4.132 4.320 0.002 0.000 0.206 146 K C 2.458 179.089 176.600 0.052 0.000 1.049 146 K CA 1.969 58.290 56.287 0.057 0.000 0.933 146 K CB -1.954 30.576 32.500 0.049 0.000 0.717 146 K HN 0.718 nan 8.250 nan 0.000 0.442 147 H N 1.001 120.097 119.070 0.044 0.000 2.319 147 H HA -0.024 4.533 4.556 0.002 0.000 0.299 147 H C 2.155 177.511 175.328 0.047 0.000 1.092 147 H CA 1.981 58.054 56.048 0.042 0.000 1.302 147 H CB -0.708 29.077 29.762 0.038 0.000 1.373 147 H HN 0.652 nan 8.280 nan 0.000 0.497 148 E N 0.143 120.376 120.200 0.056 0.000 2.153 148 E HA -0.165 4.187 4.350 0.002 0.000 0.194 148 E C 2.415 179.005 176.600 -0.016 0.000 0.988 148 E CA 0.888 57.325 56.400 0.061 0.000 0.811 148 E CB -0.067 29.688 29.700 0.092 0.000 0.746 148 E HN 0.800 nan 8.360 nan 0.000 0.466 149 Q N 0.664 120.483 119.800 0.031 0.000 1.993 149 Q HA -0.238 4.104 4.340 0.002 0.000 0.202 149 Q C 2.288 178.371 176.000 0.137 0.000 0.984 149 Q CA 1.726 57.617 55.803 0.146 0.000 0.837 149 Q CB -0.154 28.681 28.738 0.161 0.000 0.902 149 Q HN 0.190 nan 8.270 nan 0.000 0.423 150 E N 1.234 121.486 120.200 0.087 0.000 2.097 150 E HA -0.305 4.046 4.350 0.002 0.000 0.196 150 E C 1.895 178.487 176.600 -0.013 0.000 1.000 150 E CA 2.039 58.469 56.400 0.050 0.000 0.804 150 E CB -0.259 29.465 29.700 0.041 0.000 0.740 150 E HN 0.415 nan 8.360 nan 0.000 0.454 151 Q N 0.387 120.172 119.800 -0.024 0.000 1.965 151 Q HA -0.148 4.193 4.340 0.002 0.000 0.200 151 Q C 2.422 178.327 176.000 -0.158 0.000 0.981 151 Q CA 2.056 57.826 55.803 -0.054 0.000 0.834 151 Q CB -0.352 28.392 28.738 0.009 0.000 0.900 151 Q HN 0.496 nan 8.270 nan 0.000 0.426 152 I N 1.217 121.635 120.570 -0.255 0.000 2.300 152 I HA -0.333 3.838 4.170 0.002 0.000 0.252 152 I C 2.704 178.457 176.117 -0.608 0.000 1.119 152 I CA 1.258 62.269 61.300 -0.483 0.000 1.384 152 I CB -0.457 37.157 38.000 -0.643 0.000 1.062 152 I HN 0.354 nan 8.210 nan 0.000 0.426 153 S N 0.763 116.146 115.700 -0.527 0.000 2.351 153 S HA -0.225 4.246 4.470 0.002 0.000 0.220 153 S C 2.190 176.612 174.600 -0.296 0.000 1.035 153 S CA 1.520 59.420 58.200 -0.501 0.000 1.031 153 S CB -0.152 62.961 63.200 -0.144 0.000 0.928 153 S HN 0.337 nan 8.310 nan 0.000 0.433 154 R N 0.345 120.737 120.500 -0.180 0.000 2.083 154 R HA -0.041 4.301 4.340 0.002 0.000 0.237 154 R C 2.447 178.676 176.300 -0.119 0.000 1.137 154 R CA 1.747 57.780 56.100 -0.112 0.000 0.951 154 R CB -0.684 29.573 30.300 -0.073 0.000 0.851 154 R HN 0.437 nan 8.270 nan 0.000 0.434 155 L N 0.579 121.689 121.223 -0.190 0.000 2.013 155 L HA -0.261 4.080 4.340 0.002 0.000 0.212 155 L C 2.394 179.229 176.870 -0.060 0.000 1.073 155 L CA 1.476 56.175 54.840 -0.234 0.000 0.753 155 L CB -0.502 41.315 42.059 -0.403 0.000 0.890 155 L HN 0.255 nan 8.230 nan 0.000 0.432 156 L N -0.193 120.927 121.223 -0.171 0.000 2.156 156 L HA -0.152 4.189 4.340 0.002 0.000 0.208 156 L C 3.032 179.866 176.870 -0.060 0.000 1.095 156 L CA 1.342 56.107 54.840 -0.124 0.000 0.770 156 L CB -0.802 41.095 42.059 -0.271 0.000 0.914 156 L HN 0.338 nan 8.230 nan 0.000 0.439 157 E N 0.705 120.864 120.200 -0.069 0.000 2.347 157 E HA -0.114 4.238 4.350 0.002 0.000 0.196 157 E C 2.132 178.733 176.600 0.002 0.000 1.008 157 E CA 1.248 57.628 56.400 -0.032 0.000 0.852 157 E CB -0.675 29.003 29.700 -0.037 0.000 0.783 157 E HN 0.566 nan 8.360 nan 0.000 0.505 158 K N -0.407 120.018 120.400 0.041 0.000 2.417 158 K HA 0.492 4.814 4.320 0.002 0.000 0.196 158 K C 1.682 178.305 176.600 0.039 0.000 1.023 158 K CA 0.812 57.141 56.287 0.071 0.000 1.122 158 K CB -0.756 31.834 32.500 0.151 0.000 0.850 158 K HN 1.458 nan 8.250 nan 0.000 0.521 159 G N 1.235 110.051 108.800 0.027 0.000 2.149 159 G HA2 -0.196 3.766 3.960 0.002 0.000 0.235 159 G HA3 -0.196 3.766 3.960 0.002 0.000 0.235 159 G C -0.265 174.585 174.900 -0.084 0.000 1.018 159 G CA 0.166 45.245 45.100 -0.035 0.000 0.728 159 G HN 0.762 nan 8.290 nan 0.000 0.508 160 H N 1.420 120.456 119.070 -0.057 0.000 2.690 160 H HA 0.425 4.983 4.556 0.003 0.000 0.314 160 H C -1.680 173.612 175.328 -0.059 0.000 1.069 160 H CA -0.842 55.177 56.048 -0.049 0.000 1.436 160 H CB 1.080 30.812 29.762 -0.050 0.000 1.462 160 H HN 0.190 nan 8.280 nan 0.000 0.511 161 P HA -0.001 nan 4.420 nan 0.000 0.267 161 P C 0.344 177.643 177.300 -0.002 0.000 1.205 161 P CA -0.136 62.970 63.100 0.009 0.000 0.765 161 P CB 1.079 32.785 31.700 0.010 0.000 0.828 162 R N 1.918 122.380 120.500 -0.062 0.000 2.139 162 R HA -0.224 4.118 4.340 0.002 0.000 0.243 162 R C 2.159 178.435 176.300 -0.039 0.000 1.145 162 R CA 1.606 57.639 56.100 -0.112 0.000 0.976 162 R CB -0.427 29.703 30.300 -0.284 0.000 0.866 162 R HN 0.516 nan 8.270 nan 0.000 0.449 163 Q N 1.171 120.971 119.800 -0.001 0.000 2.045 163 Q HA -0.279 4.062 4.340 0.002 0.000 0.206 163 Q C 2.407 178.431 176.000 0.040 0.000 0.991 163 Q CA 2.987 58.809 55.803 0.031 0.000 0.851 163 Q CB -0.554 28.208 28.738 0.040 0.000 0.911 163 Q HN 0.434 nan 8.270 nan 0.000 0.418 164 Q N 0.317 120.144 119.800 0.046 0.000 2.046 164 Q HA -0.029 4.312 4.340 0.002 0.000 0.200 164 Q C 2.299 178.355 176.000 0.094 0.000 0.975 164 Q CA 1.657 57.499 55.803 0.065 0.000 0.836 164 Q CB -1.060 27.724 28.738 0.076 0.000 0.896 164 Q HN 0.588 nan 8.270 nan 0.000 0.428 165 L N 0.074 121.353 121.223 0.094 0.000 2.043 165 L HA -0.205 4.136 4.340 0.002 0.000 0.212 165 L C 3.033 180.020 176.870 0.195 0.000 1.075 165 L CA 1.218 56.146 54.840 0.146 0.000 0.752 165 L CB -0.667 41.383 42.059 -0.014 0.000 0.891 165 L HN 0.570 nan 8.230 nan 0.000 0.432 166 A N 0.462 123.335 122.820 0.088 0.000 1.877 166 A HA -0.190 4.131 4.320 0.002 0.000 0.216 166 A C 2.180 179.830 177.584 0.110 0.000 1.186 166 A CA 1.595 53.684 52.037 0.088 0.000 0.620 166 A CB -0.667 18.363 19.000 0.050 0.000 0.822 166 A HN 0.359 nan 8.150 nan 0.000 0.443 167 I N -0.289 120.332 120.570 0.084 0.000 2.208 167 I HA -0.284 3.888 4.170 0.002 0.000 0.245 167 I C 2.302 178.451 176.117 0.054 0.000 1.097 167 I CA 1.461 62.797 61.300 0.061 0.000 1.363 167 I CB -0.400 37.627 38.000 0.044 0.000 1.051 167 I HN 0.320 nan 8.210 nan 0.000 0.413 168 I N -0.227 120.387 120.570 0.073 0.000 2.286 168 I HA -0.243 3.929 4.170 0.002 0.000 0.245 168 I C 1.935 177.993 176.117 -0.099 0.000 1.104 168 I CA 1.493 62.783 61.300 -0.017 0.000 1.397 168 I CB -0.265 37.715 38.000 -0.032 0.000 1.072 168 I HN 0.066 nan 8.210 nan 0.000 0.417 169 F N 1.141 121.074 119.950 -0.030 0.000 2.811 169 F HA 0.207 4.734 4.527 0.000 0.000 0.301 169 F C 1.693 177.477 175.800 -0.026 0.000 1.151 169 F CA 0.497 58.476 58.000 -0.034 0.000 1.412 169 F CB -0.526 38.446 39.000 -0.047 0.000 1.113 169 F HN 0.173 nan 8.300 nan 0.000 0.579 170 G N 2.073 110.939 108.800 0.110 0.000 2.314 170 G HA2 -0.284 3.677 3.960 0.002 0.000 0.292 170 G HA3 -0.284 3.677 3.960 0.002 0.000 0.292 170 G C 0.008 174.954 174.900 0.077 0.000 1.059 170 G CA 0.543 45.683 45.100 0.067 0.000 0.982 170 G HN 0.550 nan 8.290 nan 0.000 0.505 171 I N -3.456 117.167 120.570 0.088 0.000 3.074 171 I HA 0.903 5.074 4.170 0.002 0.000 0.310 171 I C 0.663 176.814 176.117 0.057 0.000 1.153 171 I CA -1.170 60.167 61.300 0.062 0.000 0.993 171 I CB 1.641 39.666 38.000 0.042 0.000 1.237 171 I HN 0.286 nan 8.210 nan 0.000 0.443 172 G N 1.516 110.349 108.800 0.055 0.000 2.544 172 G HA2 0.363 4.324 3.960 0.002 0.000 0.242 172 G HA3 0.363 4.324 3.960 0.002 0.000 0.242 172 G C 0.682 175.625 174.900 0.072 0.000 1.247 172 G CA -0.434 44.704 45.100 0.065 0.000 0.840 172 G HN 0.584 nan 8.290 nan 0.000 0.578 173 V N 1.723 121.689 119.914 0.086 0.000 2.427 173 V HA -0.191 3.930 4.120 0.002 0.000 0.248 173 V C 3.112 179.313 176.094 0.179 0.000 1.051 173 V CA 2.419 64.779 62.300 0.100 0.000 1.048 173 V CB -0.458 31.447 31.823 0.137 0.000 0.666 173 V HN 0.905 nan 8.190 nan 0.000 0.456 174 S N -0.510 115.313 115.700 0.204 0.000 2.447 174 S HA -0.193 4.279 4.470 0.002 0.000 0.233 174 S C 1.872 176.597 174.600 0.208 0.000 1.006 174 S CA 1.710 60.061 58.200 0.252 0.000 0.957 174 S CB -0.648 62.642 63.200 0.150 0.000 0.773 174 S HN 0.571 nan 8.310 nan 0.000 0.507 175 T N 3.178 117.824 114.554 0.153 0.000 2.708 175 T HA 0.097 4.448 4.350 0.002 0.000 0.266 175 T C 1.702 176.521 174.700 0.198 0.000 1.037 175 T CA 1.486 63.686 62.100 0.166 0.000 1.146 175 T CB -0.529 68.410 68.868 0.118 0.000 0.865 175 T HN 0.331 nan 8.240 nan 0.000 0.435 176 L N -0.472 120.821 121.223 0.117 0.000 2.042 176 L HA -0.130 4.211 4.340 0.002 0.000 0.210 176 L C 2.435 179.390 176.870 0.141 0.000 1.076 176 L CA 1.565 56.474 54.840 0.115 0.000 0.749 176 L CB -0.674 41.369 42.059 -0.027 0.000 0.893 176 L HN 0.261 nan 8.230 nan 0.000 0.432 177 Y N -0.225 120.163 120.300 0.147 0.000 2.274 177 Y HA -0.244 4.308 4.550 0.003 0.000 0.290 177 Y C 2.844 178.789 175.900 0.075 0.000 1.145 177 Y CA 1.389 59.559 58.100 0.116 0.000 1.203 177 Y CB -0.394 38.109 38.460 0.072 0.000 0.984 177 Y HN 0.095 nan 8.280 nan 0.000 0.533 178 R N -1.025 119.592 120.500 0.195 0.000 2.066 178 R HA -0.190 4.151 4.340 0.002 0.000 0.232 178 R C 1.870 178.107 176.300 -0.106 0.000 1.131 178 R CA 1.636 57.760 56.100 0.040 0.000 0.955 178 R CB -0.637 29.667 30.300 0.006 0.000 0.851 178 R HN 0.295 nan 8.270 nan 0.000 0.432 179 Y N -0.452 119.676 120.300 -0.287 0.000 2.181 179 Y HA -0.112 4.439 4.550 0.002 0.000 0.288 179 Y C 0.340 175.740 175.900 -0.832 0.000 1.146 179 Y CA 1.355 59.024 58.100 -0.719 0.000 1.164 179 Y CB 0.186 37.936 38.460 -1.183 0.000 0.982 179 Y HN -0.033 nan 8.280 nan 0.000 0.515 180 F N -0.145 119.880 119.950 0.124 0.000 2.676 180 F HA 0.426 4.954 4.527 0.000 0.000 0.371 180 F C -2.712 173.128 175.800 0.066 0.000 1.141 180 F CA -3.060 54.974 58.000 0.057 0.000 1.133 180 F CB 0.623 39.628 39.000 0.007 0.000 1.376 180 F HN -0.277 nan 8.300 nan 0.000 0.491 181 P HA 0.092 nan 4.420 nan 0.000 0.269 181 P C 0.641 178.062 177.300 0.201 0.000 1.209 181 P CA 0.181 63.405 63.100 0.206 0.000 0.776 181 P CB 1.175 32.946 31.700 0.118 0.000 0.876 182 A N 2.567 125.528 122.820 0.235 0.000 1.940 182 A HA -0.190 4.131 4.320 0.002 0.000 0.219 182 A C 1.988 179.639 177.584 0.112 0.000 1.176 182 A CA 2.269 54.414 52.037 0.181 0.000 0.631 182 A CB -1.695 17.422 19.000 0.196 0.000 0.814 182 A HN 0.609 nan 8.150 nan 0.000 0.446 183 S N -0.015 115.742 115.700 0.096 0.000 2.595 183 S HA -0.017 4.454 4.470 0.002 0.000 0.235 183 S C 1.235 175.873 174.600 0.063 0.000 0.974 183 S CA 1.036 59.275 58.200 0.065 0.000 0.942 183 S CB -0.562 62.667 63.200 0.049 0.000 0.766 183 S HN 0.951 nan 8.310 nan 0.000 0.536 184 S N 0.129 115.879 115.700 0.084 0.000 2.562 184 S HA 0.585 5.056 4.470 0.002 0.000 0.246 184 S C -0.005 174.643 174.600 0.079 0.000 1.056 184 S CA -0.807 57.442 58.200 0.082 0.000 1.042 184 S CB -0.573 62.688 63.200 0.103 0.000 0.822 184 S HN 0.498 nan 8.310 nan 0.000 0.465 185 I N 0.000 120.606 120.570 0.060 0.000 0.000 185 I HA 0.000 4.171 4.170 0.002 0.000 0.000 185 I CA 0.000 61.323 61.300 0.039 0.000 0.000 185 I CB 0.000 38.016 38.000 0.027 0.000 0.000 185 I HN 0.000 nan 8.210 nan 0.000 0.000