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 1hph_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVSEIQLMHN LGKHLNSMER VEWLRKKLQD VHNFVAL 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 1 S HA 0.000 4.445 4.470 -0.041 0.000 0.327 1 S C 0.000 174.541 174.600 -0.099 0.000 1.055 1 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 1 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 2 V N 1.557 121.417 119.914 -0.090 0.000 2.785 2 V HA 0.111 4.185 4.120 -0.077 0.000 0.300 2 V C 0.580 176.597 176.094 -0.128 0.000 1.062 2 V CA -0.179 62.069 62.300 -0.086 0.000 1.029 2 V CB 0.585 32.375 31.823 -0.054 0.000 1.024 2 V HN 0.011 8.158 8.190 -0.072 0.000 0.477 3 S N 1.581 117.216 115.700 -0.109 0.000 3.749 3 S HA -0.286 4.140 4.470 -0.073 0.000 0.348 3 S C -0.025 174.445 174.600 -0.216 0.000 1.045 3 S CA 0.990 59.124 58.200 -0.110 0.000 1.051 3 S CB -0.358 62.797 63.200 -0.076 0.000 0.898 3 S HN 0.345 8.606 8.310 -0.081 0.000 0.472 4 E N -1.443 118.596 120.200 -0.267 0.000 2.336 4 E HA 0.048 3.702 4.350 -1.159 0.000 0.214 4 E C -1.666 174.913 176.600 -0.034 0.000 1.144 4 E CA 0.015 56.135 56.400 -0.467 0.000 1.294 4 E CB -0.083 29.383 29.700 -0.392 0.000 1.263 4 E HN 0.187 8.438 8.360 -0.181 0.000 0.439 5 I N -2.279 118.303 120.570 0.019 0.000 4.026 5 I HA 0.051 4.252 4.170 0.074 0.013 0.324 5 I C -1.713 174.439 176.117 0.058 0.000 1.474 5 I CA -0.669 60.661 61.300 0.051 0.000 1.107 5 I CB 1.569 39.575 38.000 0.010 0.000 1.345 5 I HN -0.232 7.881 8.210 -0.017 0.087 0.531 6 Q N 3.363 123.220 119.800 0.096 0.000 2.903 6 Q HA -0.118 4.245 4.340 0.038 0.000 0.243 6 Q C 0.183 176.206 176.000 0.039 0.000 1.366 6 Q CA 0.541 56.382 55.803 0.063 0.000 0.898 6 Q CB -1.318 27.466 28.738 0.078 0.000 1.718 6 Q HN 0.099 8.455 8.270 0.154 0.006 0.557 7 L N 3.174 124.409 121.223 0.019 0.000 3.487 7 L HA -0.361 3.976 4.340 -0.004 0.000 0.450 7 L C -1.152 175.711 176.870 -0.011 0.000 1.290 7 L CA 0.542 55.380 54.840 -0.004 0.000 0.874 7 L CB -0.846 41.204 42.059 -0.016 0.000 1.804 7 L HN 0.795 9.005 8.230 0.021 0.033 0.831 8 M N -4.767 114.843 119.600 0.018 0.000 2.682 8 M HA -0.459 4.056 4.480 0.059 0.000 0.196 8 M C -0.533 175.823 176.300 0.093 0.000 0.542 8 M CA 0.989 56.312 55.300 0.039 0.000 0.593 8 M CB -2.484 30.110 32.600 -0.011 0.000 2.183 8 M HN -0.352 7.882 8.290 0.025 0.071 0.663 9 H N -6.773 112.267 119.070 -0.050 0.000 2.690 9 H HA -0.474 4.195 4.556 -0.040 -0.136 0.309 9 H C -1.008 174.279 175.328 -0.067 0.000 1.138 9 H CA -0.098 55.920 56.048 -0.051 0.000 1.142 9 H CB -3.073 26.661 29.762 -0.047 0.000 1.410 9 H HN 0.080 8.316 8.280 0.113 0.112 0.409 10 N N -5.191 113.388 118.700 -0.203 0.000 2.759 10 N HA -0.581 4.103 4.740 -0.190 -0.057 0.277 10 N C -1.351 173.935 175.510 -0.374 0.000 0.982 10 N CA 0.795 53.706 53.050 -0.231 0.000 0.833 10 N CB -0.857 37.547 38.487 -0.138 0.000 0.927 10 N HN 0.058 8.217 8.380 -0.091 0.167 0.573 11 L N 0.153 121.103 121.223 -0.454 0.000 2.379 11 L HA 0.331 4.350 4.340 -0.536 0.000 0.269 11 L C 0.165 176.837 176.870 -0.330 0.000 1.084 11 L CA 0.380 54.925 54.840 -0.492 0.000 0.802 11 L CB 1.885 43.630 42.059 -0.522 0.000 1.175 11 L HN -0.968 7.042 8.230 -0.367 0.000 0.448 12 G N 1.941 110.560 108.800 -0.302 0.000 4.002 12 G HA2 -0.017 3.811 3.960 -0.221 0.000 0.280 12 G HA3 -0.017 3.747 3.960 -0.327 0.000 0.280 12 G C -2.294 172.508 174.900 -0.164 0.000 3.418 12 G CA 0.330 45.277 45.100 -0.254 0.000 0.589 12 G HN -0.330 7.772 8.290 -0.313 0.000 0.283 13 K N -1.792 118.540 120.400 -0.113 0.000 3.117 13 K HA -0.409 3.963 4.320 0.087 0.000 0.269 13 K C -1.602 175.068 176.600 0.117 0.000 1.098 13 K CA 0.449 56.752 56.287 0.028 0.000 0.785 13 K CB -1.414 31.109 32.500 0.037 0.000 1.242 13 K HN 0.096 8.260 8.250 -0.144 0.000 0.491 14 H N -6.808 112.232 119.070 -0.049 0.000 2.750 14 H HA -0.374 4.156 4.556 -0.044 0.000 0.327 14 H C -1.214 174.086 175.328 -0.047 0.000 1.199 14 H CA 0.168 56.194 56.048 -0.037 0.000 1.149 14 H CB -1.430 28.329 29.762 -0.004 0.000 1.543 14 H HN -0.072 7.979 8.280 -0.366 0.010 0.427 15 L N -1.208 119.986 121.223 -0.048 0.000 2.530 15 L HA -0.278 4.238 4.340 -0.002 -0.177 0.273 15 L C -0.150 176.713 176.870 -0.013 0.000 1.141 15 L CA 0.482 55.294 54.840 -0.047 0.000 0.905 15 L CB -0.261 41.706 42.059 -0.153 0.000 1.202 15 L HN -0.163 7.982 8.230 -0.141 0.000 0.473 16 N N 5.905 124.622 118.700 0.029 0.000 2.717 16 N HA 0.110 4.866 4.740 0.026 0.000 0.314 16 N C 0.811 176.347 175.510 0.043 0.000 1.324 16 N CA -0.353 52.718 53.050 0.035 0.000 0.902 16 N CB 1.169 39.683 38.487 0.044 0.000 1.126 16 N HN -0.339 8.067 8.380 0.044 0.000 0.579 17 S N 0.099 115.824 115.700 0.042 0.000 2.345 17 S HA -0.249 4.252 4.470 0.052 0.000 0.220 17 S C 1.422 176.056 174.600 0.056 0.000 1.031 17 S CA 4.093 62.321 58.200 0.047 0.000 0.996 17 S CB -0.359 62.862 63.200 0.036 0.000 0.882 17 S HN 0.138 8.470 8.310 0.037 0.000 0.445 18 M N -0.139 119.491 119.600 0.048 0.000 2.476 18 M HA -0.020 4.487 4.480 0.046 0.000 0.262 18 M C 2.111 178.451 176.300 0.067 0.000 1.079 18 M CA 1.887 57.216 55.300 0.049 0.000 1.104 18 M CB -0.873 31.748 32.600 0.036 0.000 1.409 18 M HN 0.054 8.369 8.290 0.042 0.000 0.467 19 E N -0.143 120.104 120.200 0.077 0.000 2.122 19 E HA -0.194 4.215 4.350 0.099 0.000 0.190 19 E C 2.372 179.077 176.600 0.175 0.000 0.977 19 E CA 2.994 59.456 56.400 0.103 0.000 0.820 19 E CB -0.246 29.500 29.700 0.078 0.000 0.770 19 E HN 0.188 8.449 8.360 0.067 0.139 0.462 20 R N -0.038 120.570 120.500 0.179 0.000 2.090 20 R HA -0.189 4.457 4.340 0.510 0.000 0.228 20 R C 2.370 178.851 176.300 0.301 0.000 1.110 20 R CA 2.443 58.749 56.100 0.343 0.000 0.973 20 R CB -0.452 29.989 30.300 0.235 0.000 0.869 20 R HN -0.303 8.040 8.270 0.122 0.000 0.440 21 V N -0.589 119.411 119.914 0.144 0.000 2.358 21 V HA -0.367 3.765 4.120 0.021 0.000 0.246 21 V C 1.158 177.262 176.094 0.016 0.000 1.047 21 V CA 4.124 66.454 62.300 0.050 0.000 1.035 21 V CB 0.067 31.911 31.823 0.035 0.000 0.658 21 V HN -0.577 7.689 8.190 0.126 0.000 0.452 22 E N -0.193 120.044 120.200 0.063 0.000 2.107 22 E HA -0.246 4.107 4.350 0.005 0.000 0.191 22 E C 1.709 178.353 176.600 0.074 0.000 0.982 22 E CA 2.355 58.784 56.400 0.048 0.000 0.809 22 E CB -0.350 29.390 29.700 0.067 0.000 0.756 22 E HN -0.673 7.743 8.360 0.094 0.000 0.459 23 W N 0.662 121.962 121.300 0.000 0.000 2.317 23 W HA -0.410 4.251 4.660 0.002 0.000 0.318 23 W C 1.420 177.937 176.519 -0.003 0.000 1.227 23 W CA 2.721 60.066 57.345 0.001 0.000 1.269 23 W CB -0.139 29.322 29.460 0.001 0.000 1.155 23 W HN 0.277 8.452 8.180 0.298 0.185 0.484 24 L N -0.500 120.201 121.223 -0.871 0.000 2.079 24 L HA -0.430 2.903 4.340 -1.678 0.000 0.210 24 L C 1.903 178.454 176.870 -0.531 0.000 1.081 24 L CA 3.501 57.740 54.840 -1.001 0.000 0.752 24 L CB -0.436 41.298 42.059 -0.543 0.000 0.896 24 L HN 0.032 8.000 8.230 -0.437 0.000 0.433 25 R N -1.643 118.684 120.500 -0.289 0.000 2.096 25 R HA -0.419 3.816 4.340 -0.176 0.000 0.235 25 R C 2.578 178.775 176.300 -0.172 0.000 1.127 25 R CA 3.655 59.648 56.100 -0.178 0.000 0.968 25 R CB -0.367 29.876 30.300 -0.095 0.000 0.861 25 R HN -0.621 7.409 8.270 -0.224 0.106 0.440 26 K N -1.428 118.881 120.400 -0.151 0.000 2.103 26 K HA -0.193 4.089 4.320 -0.063 0.000 0.204 26 K C 2.293 178.792 176.600 -0.168 0.000 1.052 26 K CA 2.764 59.001 56.287 -0.084 0.000 0.945 26 K CB -0.158 32.372 32.500 0.051 0.000 0.722 26 K HN -0.288 7.778 8.250 -0.140 0.100 0.443 27 K N -0.237 119.918 120.400 -0.409 0.000 2.362 27 K HA -0.209 4.101 4.320 -0.244 -0.136 0.200 27 K C 1.669 178.068 176.600 -0.334 0.000 1.046 27 K CA 2.591 58.588 56.287 -0.482 0.000 0.952 27 K CB -0.522 31.263 32.500 -1.192 0.000 0.753 27 K HN 0.002 7.707 8.250 -0.593 0.190 0.466 28 L N -1.096 119.952 121.223 -0.292 0.000 2.056 28 L HA -0.212 4.012 4.340 -0.194 0.000 0.207 28 L C 2.009 178.779 176.870 -0.167 0.000 1.078 28 L CA 2.830 57.548 54.840 -0.204 0.000 0.749 28 L CB 0.289 42.245 42.059 -0.172 0.000 0.901 28 L HN -0.331 7.553 8.230 -0.314 0.157 0.433 29 Q N -2.585 117.123 119.800 -0.152 0.000 2.579 29 Q HA -0.019 4.253 4.340 -0.113 0.000 0.344 29 Q C -1.260 174.648 176.000 -0.154 0.000 0.997 29 Q CA 0.110 55.839 55.803 -0.122 0.000 0.991 29 Q CB -1.369 27.319 28.738 -0.083 0.000 1.279 29 Q HN -0.602 7.575 8.270 -0.156 0.000 0.420 30 D N -1.443 118.806 120.400 -0.252 0.000 1.847 30 D HA 0.007 4.486 4.640 -0.357 -0.054 0.433 30 D C 1.319 177.028 176.300 -0.985 0.000 1.046 30 D CA 1.525 55.271 54.000 -0.423 0.000 1.009 30 D CB 2.091 42.758 40.800 -0.222 0.000 1.834 30 D HN -0.675 7.450 8.370 -0.252 0.093 0.542 31 V N 1.687 121.200 119.914 -0.667 0.000 2.660 31 V HA -0.351 3.311 4.120 -0.764 0.000 0.257 31 V C -0.076 175.755 176.094 -0.440 0.000 1.088 31 V CA 2.910 64.860 62.300 -0.583 0.000 1.106 31 V CB 0.211 31.950 31.823 -0.140 0.000 0.686 31 V HN -0.224 7.728 8.190 -0.397 0.000 0.481 32 H N -2.497 116.322 119.070 -0.419 0.000 2.475 32 H HA 0.139 4.669 4.556 -0.043 0.000 0.276 32 H C -0.816 174.427 175.328 -0.142 0.000 1.126 32 H CA -0.261 55.687 56.048 -0.167 0.000 1.023 32 H CB 0.353 30.055 29.762 -0.101 0.000 1.669 32 H HN 0.008 8.075 8.280 -0.275 0.048 0.573 33 N N -2.603 115.938 118.700 -0.265 0.000 2.297 33 N HA -0.115 4.646 4.740 0.034 0.000 0.311 33 N C -0.191 175.366 175.510 0.080 0.000 0.755 33 N CA 0.615 53.634 53.050 -0.052 0.000 0.725 33 N CB 1.843 40.307 38.487 -0.039 0.000 2.195 33 N HN -0.043 7.748 8.380 -0.725 0.155 1.138 34 F N -2.068 117.897 119.950 0.024 0.000 2.905 34 F HA -0.442 4.367 4.527 0.047 -0.253 0.311 34 F C -1.299 174.518 175.800 0.027 0.000 1.005 34 F CA 1.201 59.219 58.000 0.031 0.000 1.029 34 F CB -1.905 37.108 39.000 0.021 0.000 1.151 34 F HN -0.135 7.708 8.300 -0.577 0.110 0.805 35 V N 0.688 120.666 119.914 0.106 0.000 2.733 35 V HA 0.097 4.276 4.120 0.098 0.000 0.306 35 V C -0.241 175.886 176.094 0.056 0.000 1.084 35 V CA -0.861 61.487 62.300 0.082 0.000 0.905 35 V CB 2.870 34.728 31.823 0.059 0.000 1.010 35 V HN -0.471 7.740 8.190 0.035 0.000 0.424 36 A N 8.007 130.861 122.820 0.057 0.000 3.126 36 A HA 0.188 4.535 4.320 0.044 0.000 0.268 36 A C -0.753 176.851 177.584 0.034 0.000 1.605 36 A CA -0.000 52.065 52.037 0.046 0.000 1.305 36 A CB -1.596 17.434 19.000 0.051 0.000 1.160 36 A HN 0.379 8.566 8.150 0.062 0.000 0.609 37 L N 0.000 121.239 121.223 0.027 0.000 2.949 37 L HA 0.000 4.352 4.340 0.020 0.000 0.249 37 L CA 0.000 54.852 54.840 0.020 0.000 0.813 37 L CB 0.000 42.072 42.059 0.022 0.000 0.961 37 L HN 0.000 8.190 8.230 0.025 0.055 0.502