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 2hlo_1_D DATA FIRST_RESID 135 DATA SEQUENCE LLQKNVRAQL VDMKRLEVDI DIKIRSCRGS CSRALAREVD LKDYEDQQKQ DATA SEQUENCE LEQV 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 135 L HA 0.000 nan 4.340 nan 0.000 0.249 135 L C 0.000 176.870 176.870 0.000 0.000 1.165 135 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 135 L CB 0.000 42.059 42.059 0.000 0.000 0.961 136 L N 1.637 122.859 121.223 -0.000 0.000 2.270 136 L HA 0.034 4.374 4.340 0.000 0.000 0.210 136 L C 2.223 179.093 176.870 -0.001 0.000 1.104 136 L CA 2.222 57.061 54.840 -0.001 0.000 0.804 136 L CB -0.309 41.749 42.059 -0.001 0.000 0.937 136 L HN 0.868 nan 8.230 nan 0.000 0.450 137 Q N -0.714 119.085 119.800 -0.001 0.000 2.561 137 Q HA -0.154 4.186 4.340 0.000 0.000 0.217 137 Q C 1.032 177.031 176.000 -0.001 0.000 0.980 137 Q CA 0.741 56.543 55.803 -0.002 0.000 0.927 137 Q CB -0.173 28.563 28.738 -0.003 0.000 0.980 137 Q HN 0.348 nan 8.270 nan 0.000 0.525 138 K N 0.394 120.794 120.400 0.001 0.000 2.323 138 K HA 0.095 4.415 4.320 0.000 0.000 0.197 138 K C 1.108 177.711 176.600 0.004 0.000 1.043 138 K CA 0.248 56.536 56.287 0.002 0.000 0.997 138 K CB 0.156 32.657 32.500 0.002 0.000 0.807 138 K HN 0.283 nan 8.250 nan 0.000 0.497 139 N N 1.219 119.921 118.700 0.003 0.000 2.376 139 N HA -0.083 4.657 4.740 0.000 0.000 0.177 139 N C 1.721 177.234 175.510 0.005 0.000 1.024 139 N CA 0.934 53.987 53.050 0.005 0.000 0.893 139 N CB 0.152 38.641 38.487 0.004 0.000 0.980 139 N HN 0.051 nan 8.380 nan 0.000 0.439 140 V N -0.627 119.289 119.914 0.002 0.000 3.444 140 V HA 0.093 4.213 4.120 0.000 0.000 0.271 140 V C 2.031 178.128 176.094 0.004 0.000 1.188 140 V CA 0.938 63.238 62.300 0.001 0.000 1.168 140 V CB -0.456 31.364 31.823 -0.006 0.000 0.810 140 V HN 0.110 nan 8.190 nan 0.000 0.500 141 R N 0.679 121.184 120.500 0.008 0.000 2.223 141 R HA 0.279 4.619 4.340 0.000 0.000 0.198 141 R C 1.928 178.240 176.300 0.020 0.000 0.984 141 R CA 1.277 57.385 56.100 0.013 0.000 1.018 141 R CB 0.017 30.324 30.300 0.010 0.000 0.945 141 R HN 0.557 nan 8.270 nan 0.000 0.479 142 A N 0.467 123.298 122.820 0.018 0.000 1.887 142 A HA -0.070 4.250 4.320 0.000 0.000 0.212 142 A C 1.973 179.574 177.584 0.028 0.000 1.198 142 A CA 0.670 52.719 52.037 0.021 0.000 0.628 142 A CB -0.396 18.613 19.000 0.015 0.000 0.847 142 A HN 0.382 nan 8.150 nan 0.000 0.449 143 Q N -0.945 118.870 119.800 0.025 0.000 2.364 143 Q HA -0.092 4.248 4.340 0.000 0.000 0.207 143 Q C 1.711 177.741 176.000 0.051 0.000 0.970 143 Q CA 1.052 56.874 55.803 0.032 0.000 0.888 143 Q CB -0.101 28.649 28.738 0.020 0.000 0.951 143 Q HN 0.515 nan 8.270 nan 0.000 0.469 144 L N -0.899 120.353 121.223 0.048 0.000 2.102 144 L HA -0.052 4.288 4.340 0.000 0.000 0.202 144 L C 2.009 178.959 176.870 0.133 0.000 1.076 144 L CA 1.076 55.960 54.840 0.074 0.000 0.761 144 L CB -0.294 41.788 42.059 0.037 0.000 0.921 144 L HN 0.022 nan 8.230 nan 0.000 0.444 145 V N -0.383 119.582 119.914 0.084 0.000 2.427 145 V HA -0.247 3.873 4.120 0.000 0.000 0.248 145 V C 2.138 178.267 176.094 0.059 0.000 1.051 145 V CA 1.881 64.224 62.300 0.072 0.000 1.048 145 V CB -0.513 31.336 31.823 0.042 0.000 0.666 145 V HN 0.498 nan 8.190 nan 0.000 0.456 146 D N -0.757 119.675 120.400 0.054 0.000 2.183 146 D HA -0.177 4.463 4.640 0.000 0.000 0.203 146 D C 1.959 178.290 176.300 0.051 0.000 0.969 146 D CA 0.958 54.982 54.000 0.039 0.000 0.842 146 D CB -0.025 40.795 40.800 0.033 0.000 0.957 146 D HN 0.282 nan 8.370 nan 0.000 0.484 147 M N 0.078 119.740 119.600 0.104 0.000 2.394 147 M HA 0.017 4.497 4.480 0.000 0.000 0.264 147 M C 1.762 178.124 176.300 0.104 0.000 1.073 147 M CA 1.196 56.595 55.300 0.166 0.000 1.111 147 M CB -0.005 32.763 32.600 0.280 0.000 1.401 147 M HN -0.143 nan 8.290 nan 0.000 0.448 148 K N -0.774 119.660 120.400 0.057 0.000 2.116 148 K HA -0.060 4.261 4.320 0.000 0.000 0.203 148 K C 2.064 178.559 176.600 -0.175 0.000 1.052 148 K CA 0.938 57.097 56.287 -0.213 0.000 0.952 148 K CB 0.062 32.542 32.500 -0.032 0.000 0.729 148 K HN 0.266 nan 8.250 nan 0.000 0.446 149 R N 0.410 120.869 120.500 -0.068 0.000 2.075 149 R HA -0.106 4.234 4.340 0.000 0.000 0.232 149 R C 2.334 178.598 176.300 -0.060 0.000 1.126 149 R CA 1.117 57.184 56.100 -0.056 0.000 0.963 149 R CB -0.384 29.902 30.300 -0.023 0.000 0.858 149 R HN 0.174 nan 8.270 nan 0.000 0.435 150 L N 1.554 122.750 121.223 -0.044 0.000 2.083 150 L HA -0.168 4.172 4.340 0.000 0.000 0.209 150 L C 2.067 178.902 176.870 -0.058 0.000 1.083 150 L CA 1.921 56.741 54.840 -0.033 0.000 0.752 150 L CB -0.530 41.527 42.059 -0.004 0.000 0.899 150 L HN 0.050 nan 8.230 nan 0.000 0.433 151 E N -0.680 119.452 120.200 -0.113 0.000 2.031 151 E HA -0.172 4.178 4.350 0.000 0.000 0.193 151 E C 2.064 178.589 176.600 -0.125 0.000 0.994 151 E CA 2.008 58.319 56.400 -0.149 0.000 0.800 151 E CB -0.407 29.087 29.700 -0.342 0.000 0.752 151 E HN 0.316 nan 8.360 nan 0.000 0.447 152 V N 1.114 120.944 119.914 -0.140 0.000 2.407 152 V HA -0.233 3.887 4.120 0.000 0.000 0.248 152 V C 2.060 178.117 176.094 -0.062 0.000 1.055 152 V CA 2.075 64.317 62.300 -0.098 0.000 1.049 152 V CB -0.715 31.052 31.823 -0.093 0.000 0.662 152 V HN 0.363 nan 8.190 nan 0.000 0.455 153 D N 0.279 120.646 120.400 -0.055 0.000 2.084 153 D HA -0.158 4.482 4.640 0.000 0.000 0.194 153 D C 1.985 178.267 176.300 -0.030 0.000 0.990 153 D CA 1.551 55.529 54.000 -0.036 0.000 0.826 153 D CB -0.183 40.600 40.800 -0.029 0.000 0.971 153 D HN 0.408 nan 8.370 nan 0.000 0.453 154 I N 0.131 120.683 120.570 -0.031 0.000 2.286 154 I HA -0.218 3.952 4.170 0.000 0.000 0.248 154 I C 1.965 178.068 176.117 -0.023 0.000 1.115 154 I CA 1.248 62.535 61.300 -0.022 0.000 1.392 154 I CB -0.297 37.692 38.000 -0.018 0.000 1.065 154 I HN 0.088 nan 8.210 nan 0.000 0.418 155 D N 1.309 121.690 120.400 -0.032 0.000 2.123 155 D HA -0.182 4.458 4.640 0.000 0.000 0.196 155 D C 2.142 178.429 176.300 -0.022 0.000 0.992 155 D CA 1.475 55.458 54.000 -0.028 0.000 0.833 155 D CB 0.027 40.804 40.800 -0.038 0.000 0.954 155 D HN 0.277 nan 8.370 nan 0.000 0.455 156 I N 0.030 120.585 120.570 -0.024 0.000 2.202 156 I HA -0.196 3.974 4.170 0.000 0.000 0.242 156 I C 2.413 178.521 176.117 -0.014 0.000 1.091 156 I CA 0.873 62.162 61.300 -0.019 0.000 1.368 156 I CB -0.188 37.800 38.000 -0.020 0.000 1.058 156 I HN -0.003 nan 8.210 nan 0.000 0.410 157 K N 0.794 121.185 120.400 -0.014 0.000 2.026 157 K HA -0.153 4.167 4.320 0.000 0.000 0.208 157 K C 2.145 178.739 176.600 -0.009 0.000 1.048 157 K CA 1.471 57.752 56.287 -0.011 0.000 0.929 157 K CB -0.261 32.233 32.500 -0.010 0.000 0.713 157 K HN 0.300 nan 8.250 nan 0.000 0.439 158 I N 0.820 121.385 120.570 -0.009 0.000 2.163 158 I HA -0.322 3.848 4.170 0.000 0.000 0.243 158 I C 2.780 178.893 176.117 -0.007 0.000 1.085 158 I CA 1.246 62.541 61.300 -0.007 0.000 1.347 158 I CB -0.233 37.762 38.000 -0.007 0.000 1.044 158 I HN 0.196 nan 8.210 nan 0.000 0.408 159 R N 0.967 121.462 120.500 -0.008 0.000 2.127 159 R HA -0.174 4.166 4.340 0.000 0.000 0.238 159 R C 2.166 178.462 176.300 -0.007 0.000 1.134 159 R CA 1.809 57.904 56.100 -0.008 0.000 0.975 159 R CB -0.172 30.122 30.300 -0.009 0.000 0.865 159 R HN 0.449 nan 8.270 nan 0.000 0.447 160 S N -1.328 114.368 115.700 -0.007 0.000 2.660 160 S HA -0.036 4.434 4.470 0.000 0.000 0.228 160 S C 1.458 176.055 174.600 -0.005 0.000 0.966 160 S CA 0.321 58.518 58.200 -0.006 0.000 0.940 160 S CB -0.279 62.917 63.200 -0.006 0.000 0.773 160 S HN 0.386 nan 8.310 nan 0.000 0.535 161 C N 1.007 120.304 119.300 -0.004 0.000 2.696 161 C HA 0.356 4.816 4.460 0.000 0.000 0.264 161 C C 2.533 177.521 174.990 -0.003 0.000 1.288 161 C CA -0.463 58.553 59.018 -0.003 0.000 1.717 161 C CB -1.280 26.458 27.740 -0.003 0.000 1.893 161 C HN 0.663 nan 8.230 nan 0.000 0.577 162 R N 1.230 121.728 120.500 -0.003 0.000 2.189 162 R HA -0.072 4.268 4.340 0.000 0.000 0.223 162 R C 1.991 178.289 176.300 -0.003 0.000 1.092 162 R CA 1.455 57.554 56.100 -0.003 0.000 0.989 162 R CB -0.301 29.998 30.300 -0.003 0.000 0.876 162 R HN 0.577 nan 8.270 nan 0.000 0.457 163 G N -1.535 107.263 108.800 -0.003 0.000 2.880 163 G HA2 -0.035 3.925 3.960 0.000 0.000 0.209 163 G HA3 -0.035 3.925 3.960 0.000 0.000 0.209 163 G C 0.852 175.751 174.900 -0.002 0.000 1.157 163 G CA 0.088 45.186 45.100 -0.002 0.000 0.779 163 G HN 0.251 nan 8.290 nan 0.000 0.539 164 S N -0.965 114.733 115.700 -0.002 0.000 2.891 164 S HA 0.128 4.598 4.470 0.000 0.000 0.247 164 S C 1.072 175.671 174.600 -0.002 0.000 1.063 164 S CA -0.064 58.135 58.200 -0.002 0.000 0.857 164 S CB 0.170 63.369 63.200 -0.002 0.000 0.800 164 S HN 0.361 nan 8.310 nan 0.000 0.540 165 C N 2.724 122.023 119.300 -0.002 0.000 2.411 165 C HA 0.437 4.897 4.460 0.000 0.000 0.358 165 C C 2.541 177.530 174.990 -0.001 0.000 1.349 165 C CA -0.098 58.919 59.018 -0.001 0.000 2.326 165 C CB 0.601 28.340 27.740 -0.001 0.000 2.166 165 C HN 0.666 nan 8.230 nan 0.000 0.609 166 S N 0.316 116.016 115.700 -0.001 0.000 2.400 166 S HA -0.128 4.342 4.470 0.000 0.000 0.232 166 S C 0.491 175.090 174.600 -0.001 0.000 1.025 166 S CA 1.174 59.373 58.200 -0.001 0.000 0.993 166 S CB -0.323 62.877 63.200 -0.000 0.000 0.808 166 S HN 0.927 nan 8.310 nan 0.000 0.478 167 R N -0.966 119.533 120.500 -0.001 0.000 2.765 167 R HA 0.637 4.977 4.340 0.000 0.000 0.277 167 R C -2.177 174.122 176.300 -0.001 0.000 1.028 167 R CA -0.599 55.501 56.100 -0.001 0.000 0.860 167 R CB 0.580 30.880 30.300 -0.001 0.000 1.270 167 R HN 0.159 nan 8.270 nan 0.000 0.484 168 A N 2.184 125.003 122.820 -0.002 0.000 2.285 168 A HA 0.471 4.791 4.320 0.000 0.000 0.310 168 A C -0.445 177.138 177.584 -0.002 0.000 1.266 168 A CA -0.743 51.292 52.037 -0.002 0.000 0.832 168 A CB 0.881 19.879 19.000 -0.003 0.000 1.163 168 A HN 0.717 nan 8.150 nan 0.000 0.499 169 L N 2.880 124.103 121.223 -0.001 0.000 2.678 169 L HA 0.210 4.550 4.340 0.000 0.000 0.285 169 L C 0.758 177.627 176.870 -0.001 0.000 1.233 169 L CA 0.899 55.739 54.840 -0.000 0.000 0.920 169 L CB 0.170 42.229 42.059 0.000 0.000 1.176 169 L HN 0.830 nan 8.230 nan 0.000 0.495 170 A N 7.373 130.193 122.820 -0.000 0.000 2.409 170 A HA 0.667 4.987 4.320 0.000 0.000 0.262 170 A C 0.056 177.641 177.584 0.001 0.000 1.113 170 A CA -0.263 51.774 52.037 -0.000 0.000 0.790 170 A CB 0.131 19.131 19.000 0.000 0.000 1.046 170 A HN 0.890 nan 8.150 nan 0.000 0.496 171 R N 1.010 121.510 120.500 -0.000 0.000 2.752 171 R HA 0.744 5.084 4.340 0.000 0.000 0.271 171 R C -1.429 174.871 176.300 0.000 0.000 1.026 171 R CA -0.889 55.211 56.100 0.001 0.000 0.901 171 R CB 1.182 31.483 30.300 0.001 0.000 1.243 171 R HN 0.508 nan 8.270 nan 0.000 0.463 172 E N 0.735 120.937 120.200 0.003 0.000 2.222 172 E HA 0.370 4.720 4.350 0.000 0.000 0.267 172 E C -1.578 175.024 176.600 0.004 0.000 0.884 172 E CA -0.896 55.506 56.400 0.003 0.000 0.764 172 E CB 2.396 32.101 29.700 0.009 0.000 1.169 172 E HN 0.430 nan 8.360 nan 0.000 0.413 173 V N 4.358 124.268 119.914 -0.006 0.000 2.333 173 V HA 0.195 4.315 4.120 0.000 0.000 0.274 173 V C -0.415 175.679 176.094 0.001 0.000 1.028 173 V CA -0.619 61.670 62.300 -0.018 0.000 0.851 173 V CB 1.264 33.056 31.823 -0.052 0.000 1.000 173 V HN 0.696 nan 8.190 nan 0.000 0.456 174 D N 4.954 125.378 120.400 0.040 0.000 2.563 174 D HA 0.180 4.820 4.640 0.000 0.000 0.222 174 D C 1.142 177.525 176.300 0.139 0.000 1.145 174 D CA -0.308 53.739 54.000 0.078 0.000 1.001 174 D CB 0.481 41.337 40.800 0.093 0.000 1.049 174 D HN 0.563 nan 8.370 nan 0.000 0.515 175 L N 0.149 121.411 121.223 0.066 0.000 2.554 175 L HA 0.266 4.606 4.340 0.000 0.000 0.226 175 L C 1.813 178.762 176.870 0.133 0.000 1.137 175 L CA 0.094 54.984 54.840 0.084 0.000 0.863 175 L CB -0.242 41.789 42.059 -0.046 0.000 0.985 175 L HN -0.002 nan 8.230 nan 0.000 0.451 176 K N 1.257 121.713 120.400 0.092 0.000 2.442 176 K HA -0.199 4.121 4.320 0.000 0.000 0.198 176 K C 1.446 178.093 176.600 0.079 0.000 1.042 176 K CA 1.569 57.897 56.287 0.068 0.000 0.958 176 K CB -0.182 32.344 32.500 0.044 0.000 0.766 176 K HN 0.490 nan 8.250 nan 0.000 0.474 177 D N -1.787 118.687 120.400 0.123 0.000 2.338 177 D HA -0.031 4.609 4.640 0.000 0.000 0.208 177 D C 1.031 177.363 176.300 0.052 0.000 0.997 177 D CA 0.538 54.581 54.000 0.072 0.000 0.880 177 D CB 0.039 40.871 40.800 0.053 0.000 0.980 177 D HN 0.195 nan 8.370 nan 0.000 0.509 178 Y N 1.268 121.568 120.300 -0.000 0.000 2.314 178 Y HA 0.107 4.657 4.550 -0.000 0.000 0.293 178 Y C 2.093 177.993 175.900 -0.000 0.000 1.129 178 Y CA 1.034 59.134 58.100 -0.000 0.000 1.201 178 Y CB -0.001 38.459 38.460 -0.000 0.000 0.999 178 Y HN 0.071 nan 8.280 nan 0.000 0.541 179 E N -0.266 120.024 120.200 0.151 0.000 2.208 179 E HA -0.150 4.200 4.350 0.000 0.000 0.193 179 E C 1.193 177.820 176.600 0.045 0.000 0.988 179 E CA 0.968 57.418 56.400 0.082 0.000 0.828 179 E CB -0.017 29.721 29.700 0.062 0.000 0.763 179 E HN 0.480 nan 8.360 nan 0.000 0.478 180 D N 1.324 121.744 120.400 0.033 0.000 2.075 180 D HA -0.147 4.493 4.640 0.000 0.000 0.196 180 D C 1.969 178.266 176.300 -0.005 0.000 0.985 180 D CA 1.065 55.071 54.000 0.010 0.000 0.834 180 D CB -0.351 40.450 40.800 0.001 0.000 0.987 180 D HN 0.133 nan 8.370 nan 0.000 0.452 181 Q N 0.209 119.994 119.800 -0.026 0.000 2.197 181 Q HA -0.223 4.117 4.340 0.000 0.000 0.207 181 Q C 2.173 178.161 176.000 -0.019 0.000 0.984 181 Q CA 1.090 56.869 55.803 -0.040 0.000 0.869 181 Q CB -0.137 28.549 28.738 -0.087 0.000 0.906 181 Q HN 0.413 nan 8.270 nan 0.000 0.426 182 Q N 0.743 120.544 119.800 0.001 0.000 2.084 182 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 182 Q C 1.746 177.752 176.000 0.010 0.000 0.978 182 Q CA 1.260 57.073 55.803 0.015 0.000 0.844 182 Q CB 0.217 28.979 28.738 0.039 0.000 0.898 182 Q HN 0.252 nan 8.270 nan 0.000 0.426 183 K N -0.020 120.386 120.400 0.010 0.000 2.076 183 K HA -0.151 4.169 4.320 0.000 0.000 0.204 183 K C 2.034 178.634 176.600 0.001 0.000 1.051 183 K CA 1.008 57.300 56.287 0.007 0.000 0.949 183 K CB -0.098 32.407 32.500 0.008 0.000 0.726 183 K HN 0.234 nan 8.250 nan 0.000 0.443 184 Q N 0.932 120.730 119.800 -0.003 0.000 2.368 184 Q HA -0.156 4.184 4.340 0.000 0.000 0.210 184 Q C 1.681 177.677 176.000 -0.007 0.000 0.982 184 Q CA 0.921 56.720 55.803 -0.007 0.000 0.884 184 Q CB 0.141 28.871 28.738 -0.013 0.000 0.933 184 Q HN 0.174 nan 8.270 nan 0.000 0.460 185 L N -0.124 121.095 121.223 -0.006 0.000 2.513 185 L HA 0.106 4.446 4.340 0.000 0.000 0.222 185 L C 1.437 178.306 176.870 -0.001 0.000 1.096 185 L CA 0.902 55.739 54.840 -0.005 0.000 0.857 185 L CB 0.261 42.317 42.059 -0.005 0.000 1.026 185 L HN 0.098 nan 8.230 nan 0.000 0.469 186 E N -0.456 119.744 120.200 0.001 0.000 2.158 186 E HA -0.213 4.137 4.350 0.000 0.000 0.191 186 E C 1.444 178.044 176.600 0.001 0.000 0.982 186 E CA 1.013 57.414 56.400 0.002 0.000 0.823 186 E CB -0.034 29.669 29.700 0.004 0.000 0.766 186 E HN 0.669 nan 8.360 nan 0.000 0.468 187 Q N 0.525 120.325 119.800 0.000 0.000 2.466 187 Q HA 0.065 4.405 4.340 0.000 0.000 0.210 187 Q C 0.361 176.360 176.000 -0.001 0.000 0.961 187 Q CA 0.250 56.052 55.803 -0.000 0.000 0.953 187 Q CB 0.320 29.057 28.738 -0.001 0.000 1.011 187 Q HN -0.031 nan 8.270 nan 0.000 0.516 188 V N 0.000 119.913 119.914 -0.002 0.000 2.409 188 V HA 0.000 4.120 4.120 0.000 0.000 0.244 188 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 188 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 188 V HN 0.000 nan 8.190 nan 0.000 0.556