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 1ce4_1_A DATA FIRST_RESID 1 DATA SEQUENCE cTRPNNNTRK SIHIGPGRAF YTTGEIIGDI RQAHc 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 c HA 0.000 4.560 4.570 -0.016 0.000 0.325 1 c C 0.000 174.077 174.090 -0.022 0.000 1.270 1 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 1 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 2 T N 0.914 115.447 114.554 -0.034 0.000 2.830 2 T HA 0.193 4.527 4.350 -0.026 0.000 0.322 2 T C -2.188 172.488 174.700 -0.040 0.000 1.501 2 T CA -0.133 61.947 62.100 -0.034 0.000 1.036 2 T CB 2.466 71.312 68.868 -0.037 0.000 1.379 2 T HN 0.762 8.879 8.240 -0.042 0.099 0.493 3 R N 2.273 122.753 120.500 -0.033 0.000 3.534 3 R HA 0.400 4.720 4.340 -0.034 0.000 0.312 3 R C -1.690 174.589 176.300 -0.036 0.000 1.419 3 R CA -2.597 53.484 56.100 -0.032 0.000 1.262 3 R CB -0.087 30.199 30.300 -0.022 0.000 1.437 3 R HN 0.251 8.505 8.270 -0.027 0.000 0.627 4 P HA 0.367 4.764 4.420 -0.039 0.000 0.223 4 P C 0.654 177.923 177.300 -0.053 0.000 1.128 4 P CA 0.892 63.963 63.100 -0.048 0.000 0.664 4 P CB 0.651 32.317 31.700 -0.057 0.000 0.973 5 N N -2.185 116.473 118.700 -0.071 0.000 2.195 5 N HA -0.589 4.096 4.740 -0.092 0.000 0.145 5 N C 1.226 176.704 175.510 -0.053 0.000 0.228 5 N CA 2.933 55.937 53.050 -0.076 0.000 1.557 5 N CB -2.388 36.043 38.487 -0.093 0.000 1.213 5 N HN 0.507 9.186 8.380 -0.082 -0.348 0.426 6 N N -0.670 118.005 118.700 -0.041 0.000 2.586 6 N HA -0.299 4.427 4.740 -0.024 0.000 0.191 6 N C -0.069 175.429 175.510 -0.020 0.000 1.085 6 N CA 1.821 54.855 53.050 -0.026 0.000 0.921 6 N CB -0.305 38.169 38.487 -0.021 0.000 0.954 6 N HN 0.459 8.812 8.380 -0.045 0.000 0.448 7 N N -4.139 114.547 118.700 -0.023 0.000 1.986 7 N HA 0.102 4.835 4.740 -0.011 0.000 0.227 7 N C -1.212 174.287 175.510 -0.018 0.000 1.387 7 N CA -0.318 52.722 53.050 -0.016 0.000 0.810 7 N CB 1.919 40.398 38.487 -0.013 0.000 1.140 7 N HN -0.117 8.042 8.380 -0.031 0.202 0.504 8 T N 1.814 116.349 114.554 -0.032 0.000 3.290 8 T HA -0.433 3.953 4.350 -0.063 -0.073 0.422 8 T C -0.292 174.394 174.700 -0.024 0.000 0.771 8 T CA 1.763 63.838 62.100 -0.042 0.000 2.100 8 T CB -1.151 67.689 68.868 -0.047 0.000 1.676 8 T HN 0.136 8.183 8.240 -0.040 0.169 0.613 9 R N -0.903 119.580 120.500 -0.028 0.000 2.056 9 R HA -0.275 4.058 4.340 -0.011 0.000 0.227 9 R C 0.970 177.252 176.300 -0.030 0.000 1.149 9 R CA 2.719 58.806 56.100 -0.022 0.000 0.937 9 R CB 0.462 30.748 30.300 -0.024 0.000 0.835 9 R HN 0.152 8.401 8.270 -0.035 0.000 0.430 10 K N -1.084 119.288 120.400 -0.047 0.000 2.199 10 K HA -0.069 4.204 4.320 -0.078 0.000 0.226 10 K C -0.966 175.593 176.600 -0.068 0.000 1.237 10 K CA 0.294 56.541 56.287 -0.066 0.000 1.170 10 K CB -2.558 29.903 32.500 -0.065 0.000 1.418 10 K HN 0.040 8.262 8.250 -0.047 0.000 0.255 11 S N 0.478 116.156 115.700 -0.036 0.000 4.202 11 S HA 0.022 4.676 4.470 0.085 -0.133 0.082 11 S C -1.202 173.509 174.600 0.186 0.000 0.858 11 S CA 0.262 58.503 58.200 0.069 0.000 0.836 11 S CB 0.083 63.274 63.200 -0.016 0.000 0.964 11 S HN 0.272 8.495 8.310 -0.030 0.069 0.737 12 I N -1.834 118.851 120.570 0.192 0.000 4.471 12 I HA 0.222 4.515 4.170 0.204 0.000 0.326 12 I C 0.146 176.417 176.117 0.257 0.000 1.300 12 I CA -0.331 61.085 61.300 0.195 0.000 1.237 12 I CB 0.792 38.850 38.000 0.097 0.000 1.195 12 I HN 0.055 8.316 8.210 0.085 0.000 0.427 13 H N 0.568 119.686 119.070 0.081 0.000 2.267 13 H HA -0.342 4.244 4.556 0.049 0.000 0.291 13 H C 0.396 175.758 175.328 0.057 0.000 1.094 13 H CA 1.216 57.303 56.048 0.065 0.000 1.227 13 H CB -0.334 29.470 29.762 0.070 0.000 1.351 13 H HN 0.020 8.518 8.280 0.364 0.000 0.483 14 I N -1.326 119.255 120.570 0.019 0.000 5.825 14 I HA -0.167 3.985 4.170 -0.031 0.000 0.130 14 I C 0.448 176.546 176.117 -0.032 0.000 1.093 14 I CA 0.473 61.728 61.300 -0.076 0.000 1.332 14 I CB 0.496 38.376 38.000 -0.199 0.000 1.366 14 I HN -0.535 7.635 8.210 -0.066 0.000 0.614 15 G N -3.975 104.756 108.800 -0.114 0.000 2.893 15 G HA2 -0.163 3.763 3.960 -0.056 0.000 0.160 15 G HA3 -0.163 3.773 3.960 -0.039 0.000 0.160 15 G C -1.409 173.395 174.900 -0.160 0.000 2.432 15 G CA -0.158 44.888 45.100 -0.089 0.000 1.388 15 G HN -0.308 7.849 8.290 -0.222 0.000 0.415 16 P HA -0.015 4.329 4.420 -0.127 0.000 0.215 16 P C 0.377 177.508 177.300 -0.282 0.000 1.157 16 P CA 1.758 64.765 63.100 -0.155 0.000 0.868 16 P CB 0.010 31.654 31.700 -0.093 0.000 0.788 17 G N -2.347 106.200 108.800 -0.422 0.000 3.581 17 G HA2 0.101 3.526 3.960 -0.892 0.000 0.255 17 G HA3 0.101 3.262 3.960 -1.332 0.000 0.255 17 G C 0.421 174.680 174.900 -1.068 0.000 1.121 17 G CA -1.286 43.232 45.100 -0.969 0.000 1.739 17 G HN 0.351 8.467 8.290 -0.291 0.000 0.646 18 R N 1.990 122.070 120.500 -0.700 0.000 2.190 18 R HA -0.435 3.533 4.340 -0.689 -0.042 0.255 18 R C 1.257 176.737 176.300 -1.367 0.000 1.143 18 R CA 3.077 58.706 56.100 -0.784 0.000 0.965 18 R CB -1.686 28.364 30.300 -0.417 0.000 0.889 18 R HN -0.494 7.379 8.270 -0.507 0.093 0.448 19 A N -0.705 121.591 122.820 -0.873 0.000 2.209 19 A HA -0.019 4.021 4.320 -0.466 0.000 0.212 19 A C 2.025 179.490 177.584 -0.199 0.000 1.158 19 A CA 1.601 53.340 52.037 -0.497 0.000 0.742 19 A CB -0.929 17.977 19.000 -0.158 0.000 0.790 19 A HN 0.038 7.745 8.150 -0.714 0.014 0.472 20 F N -1.879 117.841 119.950 -0.384 0.000 2.802 20 F HA -0.116 4.327 4.527 -0.141 0.000 0.300 20 F C 0.901 176.556 175.800 -0.243 0.000 1.168 20 F CA -1.424 56.425 58.000 -0.252 0.000 1.433 20 F CB -1.660 37.197 39.000 -0.239 0.000 1.115 20 F HN 0.293 7.949 8.300 -0.765 0.185 0.582 21 Y N -5.683 114.632 120.300 0.025 0.000 2.639 21 Y HA 0.120 4.611 4.550 -0.099 0.000 0.297 21 Y C 0.396 176.407 175.900 0.186 0.000 1.151 21 Y CA -2.265 55.888 58.100 0.089 0.000 1.335 21 Y CB -1.115 37.447 38.460 0.170 0.000 0.994 21 Y HN -0.199 7.529 8.280 -0.832 0.053 0.548 22 T N -2.848 111.946 114.554 0.400 0.000 0.544 22 T HA -0.345 4.131 4.350 0.209 0.000 0.774 22 T C 0.744 175.571 174.700 0.212 0.000 0.992 22 T CA 0.682 62.935 62.100 0.255 0.000 4.075 22 T CB -0.827 68.160 68.868 0.198 0.000 2.302 22 T HN -0.734 7.650 8.240 0.354 0.068 0.398 23 T N 5.872 120.517 114.554 0.151 0.000 2.580 23 T HA -0.339 4.078 4.350 0.112 0.000 0.265 23 T C 1.853 176.594 174.700 0.068 0.000 1.063 23 T CA 3.598 65.761 62.100 0.104 0.000 1.170 23 T CB -0.289 68.627 68.868 0.081 0.000 0.863 23 T HN 0.319 8.643 8.240 0.139 0.000 0.418 24 G N 0.146 108.983 108.800 0.062 0.000 2.597 24 G HA2 -0.326 3.652 3.960 0.031 0.000 0.222 24 G HA3 -0.326 3.661 3.960 0.045 0.000 0.222 24 G C 1.733 176.650 174.900 0.029 0.000 1.135 24 G CA 2.132 47.257 45.100 0.042 0.000 0.759 24 G HN 0.365 8.696 8.290 0.067 0.000 0.595 25 E N 2.032 122.261 120.200 0.049 0.000 2.021 25 E HA -0.239 4.111 4.350 0.000 0.000 0.189 25 E C 2.330 178.899 176.600 -0.051 0.000 0.980 25 E CA 2.602 59.013 56.400 0.018 0.000 0.803 25 E CB 0.237 29.989 29.700 0.087 0.000 0.766 25 E HN -0.438 7.847 8.360 0.090 0.130 0.449 26 I N -0.917 119.605 120.570 -0.081 0.000 2.151 26 I HA -0.545 3.460 4.170 -0.274 0.000 0.243 26 I C 2.254 178.308 176.117 -0.104 0.000 1.080 26 I CA 4.082 65.275 61.300 -0.178 0.000 1.339 26 I CB -0.620 37.261 38.000 -0.198 0.000 1.039 26 I HN -0.275 7.931 8.210 -0.007 0.000 0.409 27 I N -0.189 120.355 120.570 -0.044 0.000 2.179 27 I HA -0.397 3.758 4.170 -0.025 0.000 0.242 27 I C 2.489 178.577 176.117 -0.049 0.000 1.088 27 I CA 2.390 63.674 61.300 -0.026 0.000 1.357 27 I CB -1.558 36.448 38.000 0.009 0.000 1.051 27 I HN 0.536 8.735 8.210 -0.017 0.000 0.409 28 G N 0.086 108.860 108.800 -0.043 0.000 2.491 28 G HA2 -0.475 3.460 3.960 -0.042 0.000 0.218 28 G HA3 -0.475 3.507 3.960 -0.042 -0.047 0.218 28 G C 0.966 175.810 174.900 -0.092 0.000 1.180 28 G CA 2.552 47.620 45.100 -0.053 0.000 0.774 28 G HN 0.120 8.277 8.290 -0.028 0.115 0.562 29 D N 2.901 123.237 120.400 -0.106 0.000 2.116 29 D HA -0.272 4.430 4.640 -0.114 -0.130 0.193 29 D C 2.816 179.010 176.300 -0.176 0.000 0.998 29 D CA 4.212 58.135 54.000 -0.129 0.000 0.836 29 D CB 0.051 40.768 40.800 -0.139 0.000 0.951 29 D HN 0.213 8.415 8.370 -0.095 0.111 0.449 30 I N -1.672 118.784 120.570 -0.190 0.000 2.315 30 I HA -0.434 3.576 4.170 -0.267 0.000 0.248 30 I C 1.225 176.961 176.117 -0.635 0.000 1.117 30 I CA 3.593 64.722 61.300 -0.285 0.000 1.404 30 I CB -0.069 37.850 38.000 -0.136 0.000 1.071 30 I HN 0.117 8.130 8.210 -0.147 0.109 0.419 31 R N -2.876 117.390 120.500 -0.389 0.000 2.080 31 R HA -0.254 3.871 4.340 -0.358 0.000 0.236 31 R C 3.104 179.217 176.300 -0.313 0.000 1.137 31 R CA 0.804 56.712 56.100 -0.319 0.000 0.943 31 R CB -1.110 29.153 30.300 -0.061 0.000 0.846 31 R HN -0.024 7.931 8.270 -0.209 0.189 0.431 32 Q N -0.689 118.990 119.800 -0.203 0.000 2.197 32 Q HA -0.290 4.001 4.340 -0.082 0.000 0.207 32 Q C 2.185 178.100 176.000 -0.141 0.000 0.984 32 Q CA 3.258 58.983 55.803 -0.130 0.000 0.869 32 Q CB -0.227 28.449 28.738 -0.104 0.000 0.906 32 Q HN 0.375 8.540 8.270 -0.175 0.000 0.426 33 A N -2.586 120.094 122.820 -0.234 0.000 2.206 33 A HA -0.045 4.222 4.320 -0.088 0.000 0.211 33 A C 0.972 178.519 177.584 -0.062 0.000 1.158 33 A CA 0.950 52.891 52.037 -0.161 0.000 0.761 33 A CB -0.339 18.556 19.000 -0.174 0.000 0.801 33 A HN -0.483 7.347 8.150 -0.325 0.124 0.473 34 H N -1.393 117.670 119.070 -0.012 0.000 2.842 34 H HA -0.036 4.515 4.556 -0.009 0.000 0.312 34 H C -0.684 174.639 175.328 -0.008 0.000 1.137 34 H CA -0.882 55.161 56.048 -0.009 0.000 1.176 34 H CB -1.667 28.090 29.762 -0.008 0.000 1.361 34 H HN 0.114 8.109 8.280 -0.181 0.176 0.557 35 c N 0.000 118.654 118.600 0.090 0.000 0.000 35 c HA 0.000 4.598 4.570 0.047 0.000 0.000 35 c CA 0.000 56.357 56.329 0.047 0.000 0.000 35 c CB 0.000 42.523 42.510 0.021 0.000 0.000 35 c HN 0.000 8.154 8.230 0.070 0.118 0.000