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 2p64_1_B DATA FIRST_RESID 126 DATA SEQUENCE GAASYEKEKE LCVKYFEQWS ESDQVEFVEH LISQXCHYQH GHINSYLKPX DATA SEQUENCE LQ 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 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 126 G C 0.000 174.677 174.900 -0.372 0.000 0.946 126 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 127 A N 0.288 122.718 122.820 -0.650 0.000 2.076 127 A HA 0.286 4.606 4.320 0.000 0.000 0.220 127 A C 2.542 179.675 177.584 -0.751 0.000 1.160 127 A CA 2.433 53.681 52.037 -1.314 0.000 0.653 127 A CB -0.060 18.510 19.000 -0.718 0.000 0.801 127 A HN 1.504 nan 8.150 nan 0.000 0.455 128 A N -0.930 121.666 122.820 -0.372 0.000 2.168 128 A HA 0.130 4.450 4.320 0.000 0.000 0.215 128 A C 1.986 179.489 177.584 -0.135 0.000 1.152 128 A CA 1.388 53.306 52.037 -0.198 0.000 0.716 128 A CB -0.325 18.602 19.000 -0.122 0.000 0.794 128 A HN 0.384 nan 8.150 nan 0.000 0.465 129 S N -1.052 114.558 115.700 -0.149 0.000 2.556 129 S HA 0.110 4.580 4.470 0.000 0.000 0.216 129 S C 1.151 175.837 174.600 0.144 0.000 0.970 129 S CA -0.272 57.928 58.200 0.001 0.000 0.912 129 S CB -0.339 62.879 63.200 0.029 0.000 0.790 129 S HN 0.614 nan 8.310 nan 0.000 0.504 130 Y N 2.424 122.720 120.300 -0.007 0.000 2.181 130 Y HA -0.018 4.532 4.550 0.000 0.000 0.288 130 Y C 2.370 178.261 175.900 -0.015 0.000 1.146 130 Y CA 0.189 58.285 58.100 -0.008 0.000 1.164 130 Y CB -0.738 37.717 38.460 -0.009 0.000 0.982 130 Y HN 0.206 nan 8.280 nan 0.000 0.515 131 E N 0.349 120.630 120.200 0.135 0.000 2.077 131 E HA -0.156 4.194 4.350 0.000 0.000 0.193 131 E C 2.060 178.680 176.600 0.034 0.000 0.989 131 E CA 0.917 57.353 56.400 0.059 0.000 0.800 131 E CB -0.053 29.663 29.700 0.028 0.000 0.746 131 E HN 0.332 nan 8.360 nan 0.000 0.452 132 K N 0.767 121.189 120.400 0.037 0.000 2.148 132 K HA -0.079 4.241 4.320 0.000 0.000 0.204 132 K C 2.035 178.641 176.600 0.009 0.000 1.050 132 K CA 0.679 56.973 56.287 0.012 0.000 0.942 132 K CB -0.121 32.385 32.500 0.010 0.000 0.724 132 K HN 0.284 nan 8.250 nan 0.000 0.446 133 E N 0.877 121.108 120.200 0.051 0.000 2.047 133 E HA -0.157 4.193 4.350 0.000 0.000 0.191 133 E C 2.002 178.602 176.600 0.000 0.000 0.987 133 E CA 1.228 57.653 56.400 0.040 0.000 0.799 133 E CB -0.012 29.739 29.700 0.084 0.000 0.752 133 E HN 0.216 nan 8.360 nan 0.000 0.449 134 K N 0.987 121.388 120.400 0.002 0.000 2.057 134 K HA -0.164 4.156 4.320 0.000 0.000 0.207 134 K C 2.044 178.612 176.600 -0.052 0.000 1.049 134 K CA 1.380 57.653 56.287 -0.023 0.000 0.931 134 K CB -0.013 32.476 32.500 -0.019 0.000 0.714 134 K HN 0.106 nan 8.250 nan 0.000 0.440 135 E N 0.698 120.865 120.200 -0.054 0.000 2.110 135 E HA -0.172 4.178 4.350 0.000 0.000 0.193 135 E C 1.997 178.514 176.600 -0.139 0.000 0.988 135 E CA 0.718 57.070 56.400 -0.081 0.000 0.804 135 E CB -0.021 29.640 29.700 -0.064 0.000 0.745 135 E HN 0.241 nan 8.360 nan 0.000 0.458 136 L N 0.459 121.582 121.223 -0.165 0.000 2.027 136 L HA -0.186 4.154 4.340 0.000 0.000 0.206 136 L C 2.314 178.946 176.870 -0.398 0.000 1.074 136 L CA 1.105 55.747 54.840 -0.330 0.000 0.745 136 L CB -0.221 41.648 42.059 -0.315 0.000 0.898 136 L HN 0.342 nan 8.230 nan 0.000 0.433 137 C N -1.046 118.151 119.300 -0.172 0.000 2.413 137 C HA -0.158 4.302 4.460 0.000 0.000 0.276 137 C C 2.754 177.665 174.990 -0.131 0.000 1.248 137 C CA 0.609 59.596 59.018 -0.052 0.000 1.742 137 C CB -0.846 26.935 27.740 0.068 0.000 2.017 137 C HN 0.425 nan 8.230 nan 0.000 0.481 138 V N 1.146 120.978 119.914 -0.138 0.000 2.295 138 V HA -0.214 3.906 4.120 0.000 0.000 0.246 138 V C 2.590 178.614 176.094 -0.116 0.000 1.049 138 V CA 2.212 64.434 62.300 -0.129 0.000 1.024 138 V CB -0.637 31.121 31.823 -0.109 0.000 0.648 138 V HN 0.433 nan 8.190 nan 0.000 0.447 139 K N -0.389 119.904 120.400 -0.178 0.000 2.074 139 K HA -0.215 4.105 4.320 0.000 0.000 0.209 139 K C 1.976 178.441 176.600 -0.226 0.000 1.048 139 K CA 1.913 58.080 56.287 -0.199 0.000 0.926 139 K CB -0.612 31.736 32.500 -0.253 0.000 0.713 139 K HN 0.472 nan 8.250 nan 0.000 0.444 140 Y N -0.485 119.626 120.300 -0.315 0.000 2.133 140 Y HA -0.108 4.442 4.550 0.000 0.000 0.287 140 Y C 2.146 177.343 175.900 -1.173 0.000 1.134 140 Y CA 1.144 58.928 58.100 -0.526 0.000 1.133 140 Y CB -1.096 37.130 38.460 -0.391 0.000 0.987 140 Y HN 0.134 nan 8.280 nan 0.000 0.502 141 F N 1.328 120.515 119.950 -1.272 0.000 2.120 141 F HA -0.270 4.257 4.527 0.000 0.000 0.300 141 F C 2.019 177.390 175.800 -0.715 0.000 1.095 141 F CA 1.995 59.134 58.000 -1.435 0.000 1.249 141 F CB -0.335 38.243 39.000 -0.704 0.000 0.995 141 F HN 0.105 nan 8.300 nan 0.000 0.480 142 E N -0.714 119.331 120.200 -0.258 0.000 2.338 142 E HA -0.188 4.162 4.350 0.000 0.000 0.197 142 E C 1.762 178.229 176.600 -0.222 0.000 1.007 142 E CA 0.727 57.030 56.400 -0.162 0.000 0.849 142 E CB -0.048 29.629 29.700 -0.039 0.000 0.774 142 E HN 0.519 nan 8.360 nan 0.000 0.506 143 Q N -0.915 118.698 119.800 -0.311 0.000 2.384 143 Q HA -0.006 4.334 4.340 0.000 0.000 0.207 143 Q C 0.271 176.248 176.000 -0.038 0.000 0.904 143 Q CA 0.312 56.027 55.803 -0.147 0.000 0.933 143 Q CB 0.122 28.818 28.738 -0.070 0.000 1.077 143 Q HN 0.198 nan 8.270 nan 0.000 0.522 144 W N 2.192 123.389 121.300 -0.171 0.000 2.086 144 W HA 0.259 4.919 4.660 0.000 0.000 0.355 144 W C 1.203 177.605 176.519 -0.195 0.000 1.313 144 W CA -1.283 55.942 57.345 -0.199 0.000 1.358 144 W CB -0.266 29.034 29.460 -0.268 0.000 1.166 144 W HN -0.126 nan 8.180 nan 0.000 0.630 145 S N -0.265 115.498 115.700 0.105 0.000 2.603 145 S HA 0.098 4.568 4.470 0.000 0.000 0.268 145 S C 0.873 175.470 174.600 -0.004 0.000 1.317 145 S CA -0.369 57.843 58.200 0.021 0.000 1.012 145 S CB 1.356 64.560 63.200 0.007 0.000 0.926 145 S HN 0.505 nan 8.310 nan 0.000 0.539 146 E N 0.949 121.143 120.200 -0.010 0.000 2.130 146 E HA -0.194 4.156 4.350 0.000 0.000 0.196 146 E C 2.171 178.785 176.600 0.022 0.000 0.998 146 E CA 1.757 58.156 56.400 -0.001 0.000 0.806 146 E CB -0.232 29.477 29.700 0.014 0.000 0.738 146 E HN 0.879 nan 8.360 nan 0.000 0.459 147 S N 0.530 116.240 115.700 0.018 0.000 2.425 147 S HA -0.092 4.378 4.470 0.000 0.000 0.225 147 S C 1.486 176.101 174.600 0.024 0.000 1.024 147 S CA 0.703 58.918 58.200 0.025 0.000 0.951 147 S CB 0.066 63.272 63.200 0.010 0.000 0.796 147 S HN 0.071 nan 8.310 nan 0.000 0.498 148 D N 2.013 122.409 120.400 -0.006 0.000 2.117 148 D HA -0.081 4.559 4.640 0.000 0.000 0.198 148 D C 2.262 178.620 176.300 0.096 0.000 0.982 148 D CA 1.221 55.192 54.000 -0.049 0.000 0.828 148 D CB -0.501 40.176 40.800 -0.205 0.000 0.967 148 D HN 0.573 nan 8.370 nan 0.000 0.464 149 Q N 0.321 120.198 119.800 0.128 0.000 2.045 149 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 149 Q C 2.413 178.658 176.000 0.408 0.000 0.991 149 Q CA 1.175 57.101 55.803 0.204 0.000 0.851 149 Q CB -0.207 28.395 28.738 -0.225 0.000 0.911 149 Q HN 0.151 nan 8.270 nan 0.000 0.418 150 V N 1.172 121.228 119.914 0.238 0.000 2.295 150 V HA -0.267 3.853 4.120 0.000 0.000 0.246 150 V C 2.288 178.502 176.094 0.200 0.000 1.049 150 V CA 1.981 64.407 62.300 0.210 0.000 1.024 150 V CB -0.604 31.294 31.823 0.126 0.000 0.648 150 V HN 0.426 nan 8.190 nan 0.000 0.447 151 E N -0.575 119.721 120.200 0.160 0.000 2.085 151 E HA -0.272 4.078 4.350 0.000 0.000 0.194 151 E C 2.134 178.859 176.600 0.208 0.000 0.994 151 E CA 1.738 58.215 56.400 0.129 0.000 0.801 151 E CB -0.174 29.558 29.700 0.053 0.000 0.743 151 E HN 0.579 nan 8.360 nan 0.000 0.453 152 F N 0.906 120.939 119.950 0.138 0.000 2.102 152 F HA -0.200 4.327 4.527 0.000 0.000 0.298 152 F C 2.201 178.162 175.800 0.268 0.000 1.105 152 F CA 1.279 59.413 58.000 0.223 0.000 1.239 152 F CB -0.429 38.813 39.000 0.403 0.000 0.991 152 F HN -0.157 nan 8.300 nan 0.000 0.474 153 V N 0.426 120.500 119.914 0.267 0.000 2.407 153 V HA -0.279 3.841 4.120 0.000 0.000 0.248 153 V C 2.212 178.313 176.094 0.012 0.000 1.055 153 V CA 2.252 64.604 62.300 0.087 0.000 1.049 153 V CB -0.707 31.239 31.823 0.205 0.000 0.662 153 V HN 0.357 nan 8.190 nan 0.000 0.455 154 E N -0.984 119.256 120.200 0.067 0.000 2.106 154 E HA -0.222 4.128 4.350 0.000 0.000 0.192 154 E C 2.214 178.824 176.600 0.018 0.000 0.984 154 E CA 1.123 57.544 56.400 0.036 0.000 0.806 154 E CB -0.239 29.494 29.700 0.055 0.000 0.750 154 E HN 0.697 nan 8.360 nan 0.000 0.458 155 H N 0.683 119.712 119.070 -0.069 0.000 2.293 155 H HA -0.140 4.416 4.556 0.000 0.000 0.300 155 H C 2.106 177.354 175.328 -0.133 0.000 1.082 155 H CA 1.164 57.158 56.048 -0.090 0.000 1.308 155 H CB 0.147 29.858 29.762 -0.085 0.000 1.375 155 H HN 0.077 nan 8.280 nan 0.000 0.495 156 L N 1.195 122.272 121.223 -0.242 0.000 2.013 156 L HA -0.218 4.122 4.340 0.000 0.000 0.212 156 L C 2.887 179.665 176.870 -0.154 0.000 1.073 156 L CA 1.347 56.028 54.840 -0.265 0.000 0.753 156 L CB -1.078 40.791 42.059 -0.316 0.000 0.890 156 L HN 0.352 nan 8.230 nan 0.000 0.432 157 I N -0.762 119.756 120.570 -0.087 0.000 2.264 157 I HA -0.346 3.824 4.170 0.000 0.000 0.248 157 I C 2.519 178.672 176.117 0.060 0.000 1.111 157 I CA 1.555 62.859 61.300 0.007 0.000 1.382 157 I CB -0.398 37.583 38.000 -0.031 0.000 1.060 157 I HN 0.402 nan 8.210 nan 0.000 0.418 158 S N -0.423 115.244 115.700 -0.055 0.000 2.442 158 S HA -0.126 4.344 4.470 0.000 0.000 0.236 158 S C 1.047 175.616 174.600 -0.052 0.000 1.007 158 S CA 0.525 58.697 58.200 -0.047 0.000 0.965 158 S CB -0.256 62.882 63.200 -0.104 0.000 0.773 158 S HN 0.467 nan 8.310 nan 0.000 0.504 162 H N 0.378 119.171 119.070 -0.461 0.000 2.390 162 H HA -0.115 4.441 4.556 0.000 0.000 0.298 162 H C 1.319 176.460 175.328 -0.313 0.000 1.106 162 H CA 3.116 58.938 56.048 -0.376 0.000 1.297 162 H CB -0.294 29.209 29.762 -0.431 0.000 1.375 162 H HN 0.772 nan 8.280 nan 0.000 0.509 163 Y N 0.257 120.428 120.300 -0.215 0.000 2.220 163 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 163 Y C 2.884 178.708 175.900 -0.127 0.000 1.129 163 Y CA 1.070 59.048 58.100 -0.204 0.000 1.161 163 Y CB -0.108 38.299 38.460 -0.089 0.000 0.997 163 Y HN 0.299 nan 8.280 nan 0.000 0.522 164 Q N -0.428 119.367 119.800 -0.009 0.000 2.061 164 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 164 Q C 1.824 177.862 176.000 0.064 0.000 0.984 164 Q CA 2.000 57.794 55.803 -0.016 0.000 0.846 164 Q CB -0.463 28.223 28.738 -0.087 0.000 0.902 164 Q HN 0.707 nan 8.270 nan 0.000 0.421 165 H N -0.916 118.141 119.070 -0.020 0.000 2.390 165 H HA -0.121 4.435 4.556 0.000 0.000 0.298 165 H C 2.192 177.509 175.328 -0.019 0.000 1.106 165 H CA 0.449 56.484 56.048 -0.021 0.000 1.297 165 H CB -0.108 29.638 29.762 -0.027 0.000 1.375 165 H HN 0.400 nan 8.280 nan 0.000 0.509 166 G N -0.116 108.716 108.800 0.052 0.000 2.402 166 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 166 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 166 G C 1.449 176.393 174.900 0.073 0.000 1.162 166 G CA 0.666 45.773 45.100 0.012 0.000 0.777 166 G HN 0.436 nan 8.290 nan 0.000 0.539 167 H N 0.888 119.975 119.070 0.029 0.000 2.293 167 H HA -0.118 4.438 4.556 0.000 0.000 0.300 167 H C 2.691 178.061 175.328 0.070 0.000 1.082 167 H CA 1.844 57.915 56.048 0.038 0.000 1.308 167 H CB -0.085 29.684 29.762 0.011 0.000 1.375 167 H HN 0.406 nan 8.280 nan 0.000 0.495 168 I N 0.553 121.256 120.570 0.222 0.000 2.226 168 I HA -0.215 3.955 4.170 0.000 0.000 0.245 168 I C 2.229 178.454 176.117 0.179 0.000 1.100 168 I CA 2.208 63.622 61.300 0.190 0.000 1.374 168 I CB -0.729 37.346 38.000 0.125 0.000 1.057 168 I HN 0.104 nan 8.210 nan 0.000 0.413 169 N N 1.144 119.914 118.700 0.116 0.000 2.061 169 N HA -0.308 4.432 4.740 0.000 0.000 0.193 169 N C 2.041 177.588 175.510 0.062 0.000 1.030 169 N CA 2.316 55.410 53.050 0.074 0.000 0.856 169 N CB -0.481 38.034 38.487 0.046 0.000 1.023 169 N HN 0.616 nan 8.380 nan 0.000 0.424 170 S N -1.858 113.868 115.700 0.044 0.000 2.507 170 S HA -0.164 4.306 4.470 0.000 0.000 0.235 170 S C 1.820 176.443 174.600 0.038 0.000 0.988 170 S CA 0.593 58.796 58.200 0.005 0.000 0.944 170 S CB -0.603 62.562 63.200 -0.059 0.000 0.762 170 S HN 0.594 nan 8.310 nan 0.000 0.526 171 Y N 0.635 120.915 120.300 -0.035 0.000 2.343 171 Y HA 0.367 4.917 4.550 0.000 0.000 0.294 171 Y C 1.920 177.824 175.900 0.006 0.000 1.122 171 Y CA 0.604 58.699 58.100 -0.009 0.000 1.173 171 Y CB -0.260 38.221 38.460 0.035 0.000 1.077 171 Y HN 0.228 nan 8.280 nan 0.000 0.542 172 L N 0.534 121.798 121.223 0.068 0.000 2.093 172 L HA -0.194 4.146 4.340 0.000 0.000 0.208 172 L C 2.385 179.215 176.870 -0.065 0.000 1.085 172 L CA 1.726 56.561 54.840 -0.009 0.000 0.755 172 L CB -0.373 41.734 42.059 0.079 0.000 0.904 172 L HN 0.242 nan 8.230 nan 0.000 0.435 173 K N -0.060 120.317 120.400 -0.039 0.000 2.032 173 K HA -0.085 4.235 4.320 0.000 0.000 0.209 173 K C -1.257 175.307 176.600 -0.059 0.000 1.048 173 K CA 0.536 56.801 56.287 -0.036 0.000 0.927 173 K CB -0.816 31.672 32.500 -0.019 0.000 0.712 173 K HN 0.258 nan 8.250 nan 0.000 0.441 177 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 177 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 177 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 177 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 177 Q HN 0.000 nan 8.270 nan 0.000 0.481