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 1wr3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPPLPPGWE EKVDNLGRTY YVNHNNRSTQ WHRPSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.948 3.960 -0.019 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 2 S N 0.092 115.778 115.700 -0.023 0.000 2.355 2 S HA 0.063 4.525 4.470 -0.014 0.000 0.216 2 S C -1.156 173.431 174.600 -0.022 0.000 1.037 2 S CA 0.294 58.483 58.200 -0.018 0.000 0.955 2 S CB -0.344 62.846 63.200 -0.016 0.000 0.877 2 S HN 0.212 8.507 8.310 -0.026 0.000 0.488 3 P HA 0.400 4.807 4.420 -0.023 0.000 0.286 3 P C -2.369 174.904 177.300 -0.046 0.000 1.261 3 P CA -1.525 61.557 63.100 -0.031 0.000 0.821 3 P CB -0.522 31.159 31.700 -0.032 0.000 1.013 4 P HA 0.067 4.451 4.420 -0.060 0.000 0.274 4 P C -0.645 176.599 177.300 -0.092 0.000 1.246 4 P CA -0.638 62.430 63.100 -0.055 0.000 0.795 4 P CB 0.625 32.309 31.700 -0.025 0.000 1.006 5 L N -1.030 120.102 121.223 -0.152 0.000 2.467 5 L HA 0.227 4.408 4.340 -0.265 0.000 0.270 5 L C -1.496 175.299 176.870 -0.125 0.000 1.205 5 L CA -1.436 53.253 54.840 -0.251 0.000 0.828 5 L CB -0.510 41.265 42.059 -0.473 0.000 1.101 5 L HN -0.195 7.946 8.230 -0.149 0.000 0.479 6 P HA 0.096 4.548 4.420 0.052 0.000 0.264 6 P C -2.233 175.213 177.300 0.244 0.000 1.179 6 P CA -0.819 62.343 63.100 0.103 0.000 0.763 6 P CB -0.557 31.260 31.700 0.196 0.000 0.806 7 P HA -0.069 4.391 4.420 0.066 0.000 0.264 7 P C 0.022 177.358 177.300 0.059 0.000 1.193 7 P CA 0.866 64.017 63.100 0.085 0.000 0.763 7 P CB 0.227 31.957 31.700 0.050 0.000 0.810 8 G N 1.967 110.743 108.800 -0.040 0.000 2.253 8 G HA2 -0.196 3.625 3.960 -0.233 0.000 0.209 8 G HA3 -0.196 3.658 3.960 -0.178 0.000 0.209 8 G C -0.468 174.155 174.900 -0.461 0.000 0.997 8 G CA -0.519 44.446 45.100 -0.225 0.000 0.640 8 G HN 0.205 8.473 8.290 -0.036 0.000 0.496 9 W N 0.984 122.149 121.300 -0.226 0.000 2.335 9 W HA 0.070 4.786 4.660 -0.147 -0.144 0.306 9 W C -0.713 175.714 176.519 -0.153 0.000 1.216 9 W CA 0.255 57.504 57.345 -0.161 0.000 1.237 9 W CB 0.428 29.827 29.460 -0.102 0.000 1.243 9 W HN -0.523 7.695 8.180 0.188 0.075 0.493 10 E N 4.773 125.006 120.200 0.056 0.000 2.171 10 E HA 0.280 4.658 4.350 0.046 0.000 0.271 10 E C -1.436 175.246 176.600 0.136 0.000 0.916 10 E CA -2.160 54.269 56.400 0.048 0.000 0.774 10 E CB 3.683 33.388 29.700 0.009 0.000 1.128 10 E HN 0.359 8.629 8.360 0.056 0.124 0.403 11 E N 7.728 127.978 120.200 0.083 0.000 2.104 11 E HA 0.074 4.366 4.350 -0.337 -0.144 0.278 11 E C -1.061 175.390 176.600 -0.248 0.000 1.127 11 E CA 0.602 56.919 56.400 -0.138 0.000 0.897 11 E CB 0.407 30.066 29.700 -0.069 0.000 1.043 11 E HN 0.483 8.904 8.360 0.102 0.000 0.410 12 K N 7.525 127.630 120.400 -0.490 0.000 2.502 12 K HA 0.309 4.423 4.320 -0.344 0.000 0.254 12 K C -2.231 173.861 176.600 -0.847 0.000 0.947 12 K CA -1.339 54.582 56.287 -0.611 0.000 0.834 12 K CB 2.872 34.975 32.500 -0.662 0.000 1.112 12 K HN 0.818 8.587 8.250 -0.625 0.105 0.427 13 V N 5.673 125.351 119.914 -0.393 0.000 2.732 13 V HA -0.147 4.052 4.120 -0.162 -0.176 0.297 13 V C 0.073 176.157 176.094 -0.016 0.000 1.060 13 V CA -1.102 61.090 62.300 -0.181 0.000 1.038 13 V CB 1.174 32.955 31.823 -0.069 0.000 1.003 13 V HN 0.405 8.436 8.190 -0.266 0.000 0.481 14 D N 5.647 126.205 120.400 0.264 0.000 2.506 14 D HA 0.081 4.948 4.640 0.379 0.000 0.272 14 D C -0.012 176.414 176.300 0.210 0.000 1.214 14 D CA -0.949 53.288 54.000 0.395 0.000 1.067 14 D CB 1.576 42.804 40.800 0.713 0.000 1.117 14 D HN -0.148 8.309 8.370 0.326 0.108 0.578 15 N N -1.961 116.849 118.700 0.184 0.000 2.223 15 N HA -0.221 4.570 4.740 0.085 0.000 0.185 15 N C 0.433 175.992 175.510 0.082 0.000 1.016 15 N CA 2.198 55.313 53.050 0.108 0.000 0.863 15 N CB -0.240 38.302 38.487 0.092 0.000 0.983 15 N HN 0.188 8.701 8.380 0.222 0.000 0.429 16 L N -1.132 120.146 121.223 0.091 0.000 2.131 16 L HA 0.023 4.379 4.340 0.026 0.000 0.206 16 L C 0.886 177.770 176.870 0.024 0.000 1.087 16 L CA 0.791 55.654 54.840 0.037 0.000 0.767 16 L CB 0.198 42.256 42.059 -0.001 0.000 0.917 16 L HN -0.121 8.660 8.230 0.140 -0.466 0.441 17 G N -2.895 105.936 108.800 0.052 0.000 2.165 17 G HA2 -0.209 3.776 3.960 0.042 0.000 0.144 17 G HA3 -0.209 3.757 3.960 0.010 0.000 0.144 17 G C -1.329 173.591 174.900 0.034 0.000 1.049 17 G CA -0.583 44.537 45.100 0.034 0.000 0.741 17 G HN -0.150 8.563 8.290 0.104 -0.361 0.493 18 R N 1.106 121.661 120.500 0.092 0.000 2.215 18 R HA 0.226 4.591 4.340 0.043 0.000 0.337 18 R C -0.729 175.752 176.300 0.303 0.000 1.010 18 R CA -2.100 54.077 56.100 0.127 0.000 0.871 18 R CB 0.353 30.583 30.300 -0.118 0.000 1.134 18 R HN 0.334 9.154 8.270 0.154 -0.457 0.477 19 T N 7.519 122.130 114.554 0.095 0.000 2.961 19 T HA -0.181 4.275 4.350 -0.172 -0.208 0.270 19 T C -0.107 174.520 174.700 -0.121 0.000 0.926 19 T CA 1.135 63.183 62.100 -0.087 0.000 1.112 19 T CB -0.764 68.011 68.868 -0.154 0.000 0.926 19 T HN 0.336 8.605 8.240 0.048 0.000 0.612 20 Y N 4.959 125.250 120.300 -0.016 0.000 2.418 20 Y HA 0.117 4.656 4.550 -0.020 0.000 0.327 20 Y C -2.434 173.263 175.900 -0.338 0.000 1.309 20 Y CA -2.326 55.714 58.100 -0.100 0.000 1.423 20 Y CB 1.006 39.354 38.460 -0.185 0.000 1.423 20 Y HN 0.380 8.461 8.280 -0.331 0.000 0.532 21 Y N -2.189 118.297 120.300 0.310 0.000 2.345 21 Y HA 0.491 5.347 4.550 0.171 -0.203 0.331 21 Y C -0.859 175.305 175.900 0.441 0.000 0.959 21 Y CA -1.503 56.784 58.100 0.313 0.000 1.204 21 Y CB 1.153 39.794 38.460 0.301 0.000 1.135 21 Y HN 0.657 9.183 8.280 0.410 0.000 0.477 22 V N 4.018 124.174 119.914 0.403 0.000 2.353 22 V HA 0.155 4.383 4.120 0.180 0.000 0.264 22 V C -1.472 174.587 176.094 -0.059 0.000 1.049 22 V CA -1.716 60.715 62.300 0.219 0.000 0.896 22 V CB 0.968 32.949 31.823 0.262 0.000 1.025 22 V HN 0.788 9.047 8.190 0.272 0.094 0.475 23 N N 10.305 128.690 118.700 -0.524 0.000 2.452 23 N HA -0.196 3.882 4.740 -1.309 -0.123 0.266 23 N C 0.138 175.404 175.510 -0.407 0.000 1.209 23 N CA 0.562 52.963 53.050 -1.082 0.000 0.929 23 N CB 0.510 37.939 38.487 -1.765 0.000 1.063 23 N HN -0.247 7.853 8.380 -0.466 0.000 0.472 24 H N 5.702 124.540 119.070 -0.387 0.000 2.495 24 H HA -0.310 4.144 4.556 -0.170 0.000 0.287 24 H C 1.498 176.707 175.328 -0.197 0.000 1.033 24 H CA 2.468 58.387 56.048 -0.214 0.000 1.307 24 H CB 0.773 30.453 29.762 -0.138 0.000 1.401 24 H HN 0.736 8.624 8.280 -0.440 0.128 0.555 25 N N -2.322 116.302 118.700 -0.128 0.000 2.109 25 N HA -0.226 4.477 4.740 -0.061 0.000 0.188 25 N C 1.170 176.616 175.510 -0.107 0.000 1.034 25 N CA 2.827 55.813 53.050 -0.107 0.000 0.846 25 N CB 0.084 38.496 38.487 -0.125 0.000 1.010 25 N HN 0.013 8.297 8.380 -0.255 -0.057 0.425 26 N N -2.267 116.341 118.700 -0.154 0.000 2.197 26 N HA 0.053 4.744 4.740 -0.082 0.000 0.201 26 N C -0.181 175.256 175.510 -0.121 0.000 1.148 26 N CA -0.017 52.964 53.050 -0.115 0.000 0.883 26 N CB 2.043 40.471 38.487 -0.097 0.000 1.012 26 N HN 0.266 8.986 8.380 -0.239 -0.483 0.507 27 R N -2.843 117.562 120.500 -0.158 0.000 3.531 27 R HA -0.332 4.146 4.340 -0.127 -0.214 0.280 27 R C -1.534 174.683 176.300 -0.139 0.000 1.130 27 R CA 0.516 56.538 56.100 -0.130 0.000 0.757 27 R CB -3.510 26.738 30.300 -0.086 0.000 1.218 27 R HN -0.169 8.092 8.270 -0.199 -0.110 0.454 28 S N 0.037 115.629 115.700 -0.181 0.000 2.700 28 S HA 0.037 4.454 4.470 -0.088 0.000 0.321 28 S C 0.318 174.866 174.600 -0.088 0.000 1.161 28 S CA 0.308 58.444 58.200 -0.108 0.000 1.078 28 S CB -0.494 62.688 63.200 -0.031 0.000 1.302 28 S HN -0.121 8.009 8.310 -0.265 0.021 0.540 29 T N 3.664 118.112 114.554 -0.176 0.000 3.414 29 T HA 0.086 4.508 4.350 -0.112 -0.139 0.304 29 T C -0.388 174.003 174.700 -0.514 0.000 1.241 29 T CA -1.138 60.764 62.100 -0.331 0.000 1.076 29 T CB -1.403 67.110 68.868 -0.592 0.000 1.134 29 T HN -0.124 8.002 8.240 -0.189 0.000 0.759 30 Q N 3.660 123.310 119.800 -0.249 0.000 2.257 30 Q HA 0.296 4.327 4.340 -0.516 0.000 0.262 30 Q C -0.578 175.276 176.000 -0.243 0.000 0.997 30 Q CA -1.158 54.419 55.803 -0.378 0.000 0.873 30 Q CB 1.962 30.431 28.738 -0.449 0.000 1.312 30 Q HN -0.610 7.677 8.270 0.029 0.000 0.450 31 W N -0.156 121.131 121.300 -0.023 0.000 2.764 31 W HA 0.450 5.208 4.660 0.162 0.000 0.427 31 W C -0.980 175.606 176.519 0.112 0.000 0.896 31 W CA -2.359 55.047 57.345 0.101 0.000 2.307 31 W CB -1.533 28.008 29.460 0.135 0.000 1.192 31 W HN 0.457 8.665 8.180 0.047 0.000 0.731 32 H N -3.940 115.347 119.070 0.361 0.000 3.058 32 H HA 0.259 4.951 4.556 0.227 0.000 0.266 32 H C -0.528 174.891 175.328 0.151 0.000 1.135 32 H CA -1.749 54.437 56.048 0.230 0.000 1.174 32 H CB 1.197 31.060 29.762 0.168 0.000 1.581 32 H HN -0.747 7.382 8.280 -0.411 -0.096 0.553 33 R N -0.426 120.135 120.500 0.102 0.000 1.134 33 R HA -0.261 3.975 4.340 -0.212 -0.023 0.422 33 R C -2.058 174.086 176.300 -0.259 0.000 1.353 33 R CA 0.036 56.066 56.100 -0.116 0.000 1.224 33 R CB 0.674 30.913 30.300 -0.102 0.000 3.509 33 R HN -0.160 8.290 8.270 0.124 -0.106 0.499 34 P HA 0.049 4.283 4.420 -0.311 0.000 0.238 34 P C -1.717 175.351 177.300 -0.387 0.000 1.714 34 P CA -0.180 62.566 63.100 -0.589 0.000 0.908 34 P CB -1.804 29.120 31.700 -1.292 0.000 1.893 35 S N -1.266 114.301 115.700 -0.222 0.000 2.656 35 S HA 0.023 4.414 4.470 -0.131 0.000 0.265 35 S C -1.980 172.576 174.600 -0.074 0.000 1.132 35 S CA -0.418 57.689 58.200 -0.155 0.000 0.819 35 S CB 1.366 64.444 63.200 -0.203 0.000 1.119 35 S HN -0.330 7.795 8.310 -0.149 0.095 0.476 36 L N 0.000 121.188 121.223 -0.058 0.000 2.949 36 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 36 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 36 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 36 L HN 0.000 8.189 8.230 -0.069 0.000 0.502