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 2eqt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENFSGGcVAG YMRTPDGRcK PTFYQLIT 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 E HA 0.000 4.386 4.350 0.059 0.000 0.291 1 E C 0.000 176.658 176.600 0.097 0.000 1.382 1 E CA 0.000 56.441 56.400 0.069 0.000 0.976 1 E CB 0.000 29.728 29.700 0.046 0.000 0.812 2 N N 2.770 121.525 118.700 0.091 0.000 2.399 2 N HA 0.005 4.806 4.740 0.103 0.000 0.259 2 N C -0.876 174.719 175.510 0.143 0.000 1.160 2 N CA -0.438 52.671 53.050 0.098 0.000 0.946 2 N CB -0.038 38.482 38.487 0.055 0.000 1.156 2 N HN -0.143 8.280 8.380 0.071 0.000 0.489 3 F N 8.065 128.021 119.950 0.009 0.000 2.661 3 F HA 0.108 4.642 4.527 0.012 0.000 0.356 3 F C -0.344 175.463 175.800 0.012 0.000 1.244 3 F CA -1.294 56.712 58.000 0.010 0.000 1.290 3 F CB -0.514 38.490 39.000 0.007 0.000 1.677 3 F HN 0.318 8.782 8.300 0.272 0.000 0.649 4 S N 2.706 118.296 115.700 -0.184 0.000 2.540 4 S HA 0.149 4.496 4.470 -0.206 0.000 0.218 4 S C 0.232 174.650 174.600 -0.304 0.000 0.977 4 S CA 0.203 58.278 58.200 -0.210 0.000 0.918 4 S CB 2.047 65.196 63.200 -0.084 0.000 0.806 4 S HN 0.129 8.325 8.310 -0.085 0.063 0.496 5 G N -0.727 107.828 108.800 -0.409 0.000 3.180 5 G HA2 -0.099 3.587 3.960 -0.457 0.000 0.197 5 G HA3 -0.099 3.737 3.960 -0.207 0.000 0.197 5 G C -0.516 174.307 174.900 -0.129 0.000 1.149 5 G CA -0.282 44.631 45.100 -0.310 0.000 0.847 5 G HN -0.223 7.740 8.290 -0.439 0.064 0.469 6 G N -1.087 107.678 108.800 -0.058 0.000 3.465 6 G HA2 -0.159 3.817 3.960 0.026 0.000 0.196 6 G HA3 -0.159 3.821 3.960 0.034 0.000 0.196 6 G C -2.001 172.920 174.900 0.035 0.000 1.170 6 G CA -0.001 45.108 45.100 0.015 0.000 0.887 6 G HN -0.317 7.928 8.290 -0.075 0.000 0.444 7 c N -1.356 117.271 118.600 0.045 0.000 3.577 7 c HA 0.239 4.817 4.570 0.013 0.000 0.100 7 c C -1.807 172.297 174.090 0.024 0.000 2.781 7 c CA -0.530 55.824 56.329 0.042 0.000 0.955 7 c CB 1.219 43.784 42.510 0.091 0.000 2.058 7 c HN -0.174 8.082 8.230 0.043 0.000 0.555 8 V N 0.418 120.368 119.914 0.060 0.000 3.262 8 V HA 0.207 4.324 4.120 -0.004 0.000 0.313 8 V C -0.077 176.085 176.094 0.113 0.000 1.070 8 V CA -1.542 60.784 62.300 0.043 0.000 1.049 8 V CB 0.604 32.398 31.823 -0.049 0.000 1.157 8 V HN -0.141 8.128 8.190 0.133 0.000 0.454 9 A N 1.228 124.097 122.820 0.082 0.000 2.473 9 A HA -0.131 4.214 4.320 0.043 0.000 0.282 9 A C 0.358 178.021 177.584 0.131 0.000 1.163 9 A CA 1.302 53.383 52.037 0.073 0.000 0.827 9 A CB -1.418 17.606 19.000 0.041 0.000 1.098 9 A HN 0.379 8.560 8.150 0.051 0.000 0.515 10 G N 2.603 111.464 108.800 0.102 0.000 2.159 10 G HA2 -0.326 3.654 3.960 0.032 0.000 0.227 10 G HA3 -0.326 3.688 3.960 0.089 0.000 0.227 10 G C -1.622 173.301 174.900 0.038 0.000 0.986 10 G CA -0.156 44.990 45.100 0.076 0.000 0.651 10 G HN 0.426 8.755 8.290 0.065 0.000 0.523 11 Y N 1.331 121.650 120.300 0.031 0.000 2.338 11 Y HA 0.470 5.223 4.550 0.072 -0.159 0.328 11 Y C -1.472 174.442 175.900 0.022 0.000 0.965 11 Y CA -0.956 57.169 58.100 0.043 0.000 1.208 11 Y CB 1.390 39.872 38.460 0.037 0.000 1.132 11 Y HN -0.219 8.048 8.280 0.231 0.152 0.469 12 M N -0.766 118.898 119.600 0.107 0.000 2.159 12 M HA 0.456 4.976 4.480 0.065 0.000 0.293 12 M C -1.091 175.278 176.300 0.115 0.000 1.186 12 M CA -0.766 54.582 55.300 0.080 0.000 1.073 12 M CB 2.222 34.841 32.600 0.032 0.000 1.419 12 M HN 0.676 8.985 8.290 0.031 0.000 0.490 13 R N 0.366 120.917 120.500 0.085 0.000 2.589 13 R HA 0.741 5.295 4.340 0.103 -0.151 0.293 13 R C -0.013 176.330 176.300 0.073 0.000 0.963 13 R CA -1.668 54.482 56.100 0.084 0.000 0.905 13 R CB 2.583 32.923 30.300 0.066 0.000 1.144 13 R HN 0.245 8.556 8.270 0.070 0.000 0.459 14 T N 3.526 118.124 114.554 0.074 0.000 2.862 14 T HA 0.522 4.908 4.350 0.059 0.000 0.276 14 T C -0.088 174.641 174.700 0.049 0.000 0.974 14 T CA -3.004 59.134 62.100 0.062 0.000 0.966 14 T CB -0.227 68.682 68.868 0.068 0.000 1.072 14 T HN 0.741 8.916 8.240 0.081 0.113 0.538 15 P HA 0.138 4.578 4.420 0.033 0.000 0.242 15 P C -1.004 176.314 177.300 0.031 0.000 1.197 15 P CA 0.896 64.017 63.100 0.034 0.000 0.765 15 P CB -0.364 31.353 31.700 0.029 0.000 0.936 16 D N -2.720 117.701 120.400 0.035 0.000 2.346 16 D HA 0.036 4.692 4.640 0.026 0.000 0.206 16 D C 0.868 177.186 176.300 0.030 0.000 1.001 16 D CA 0.719 54.737 54.000 0.031 0.000 0.871 16 D CB 0.860 41.680 40.800 0.034 0.000 0.943 16 D HN -0.550 7.742 8.370 0.041 0.103 0.518 17 G N -0.192 108.629 108.800 0.035 0.000 2.175 17 G HA2 -0.440 3.539 3.960 0.033 0.000 0.244 17 G HA3 -0.440 3.535 3.960 0.026 0.000 0.244 17 G C -0.293 174.629 174.900 0.036 0.000 0.982 17 G CA 0.172 45.291 45.100 0.032 0.000 0.641 17 G HN -0.242 7.907 8.290 0.039 0.163 0.527 18 R N -0.201 120.327 120.500 0.046 0.000 2.602 18 R HA 0.350 4.715 4.340 0.042 0.000 0.237 18 R C -0.784 175.569 176.300 0.088 0.000 1.219 18 R CA -1.577 54.556 56.100 0.056 0.000 1.121 18 R CB 2.125 32.460 30.300 0.058 0.000 1.408 18 R HN -0.648 7.581 8.270 0.047 0.069 0.559 19 c N -1.176 117.499 118.600 0.124 0.000 2.454 19 c HA 0.879 5.721 4.570 0.189 -0.158 0.336 19 c C -0.518 173.759 174.090 0.312 0.000 1.189 19 c CA -1.828 54.637 56.329 0.227 0.000 1.877 19 c CB 2.322 44.970 42.510 0.230 0.000 2.348 19 c HN 0.297 8.591 8.230 0.106 0.000 0.508 20 K N 1.739 122.312 120.400 0.288 0.000 2.443 20 K HA 0.615 5.055 4.320 0.200 0.000 0.252 20 K C -2.922 173.623 176.600 -0.093 0.000 0.933 20 K CA -3.199 53.184 56.287 0.160 0.000 0.792 20 K CB 3.344 35.928 32.500 0.140 0.000 1.185 20 K HN 0.881 9.171 8.250 0.262 0.117 0.425 21 P HA 0.650 4.721 4.420 -0.948 -0.219 0.281 21 P C 0.222 177.471 177.300 -0.086 0.000 1.252 21 P CA -0.856 61.917 63.100 -0.546 0.000 0.778 21 P CB 1.011 32.442 31.700 -0.447 0.000 0.895 22 T N 0.142 114.623 114.554 -0.121 0.000 3.284 22 T HA -0.099 4.108 4.350 -0.238 0.000 0.252 22 T C 1.143 175.771 174.700 -0.119 0.000 1.144 22 T CA 1.038 63.053 62.100 -0.143 0.000 1.021 22 T CB -0.709 68.101 68.868 -0.097 0.000 0.984 22 T HN 0.530 8.562 8.240 -0.161 0.112 0.545 23 F N 2.435 122.328 119.950 -0.095 0.000 2.146 23 F HA -0.210 4.288 4.527 -0.048 0.000 0.298 23 F C 0.336 176.142 175.800 0.009 0.000 1.096 23 F CA 2.009 59.987 58.000 -0.036 0.000 1.275 23 F CB -1.116 37.875 39.000 -0.015 0.000 1.008 23 F HN -0.403 7.930 8.300 0.261 0.123 0.480 24 Y N -3.276 116.253 120.300 -1.285 0.000 2.490 24 Y HA -0.058 4.063 4.550 -0.715 0.000 0.281 24 Y C 1.166 176.812 175.900 -0.424 0.000 1.174 24 Y CA 0.269 57.799 58.100 -0.951 0.000 1.295 24 Y CB -0.501 37.283 38.460 -1.127 0.000 1.062 24 Y HN -0.765 6.787 8.280 -1.214 0.000 0.522 25 Q N -0.146 119.162 119.800 -0.819 0.000 2.187 25 Q HA -0.196 3.681 4.340 -0.772 0.000 0.199 25 Q C 1.215 177.026 176.000 -0.314 0.000 0.957 25 Q CA 2.304 57.733 55.803 -0.624 0.000 0.857 25 Q CB -0.163 28.296 28.738 -0.466 0.000 0.929 25 Q HN -0.553 7.191 8.270 -0.672 0.123 0.453 26 L N -4.963 116.129 121.223 -0.219 0.000 2.209 26 L HA 0.052 4.330 4.340 -0.105 0.000 0.207 26 L C 1.561 178.382 176.870 -0.082 0.000 1.094 26 L CA 2.332 57.105 54.840 -0.111 0.000 0.790 26 L CB -0.013 42.014 42.059 -0.053 0.000 0.932 26 L HN -0.531 7.558 8.230 -0.234 0.000 0.447 27 I N -6.186 114.332 120.570 -0.087 0.000 2.716 27 I HA 0.053 4.214 4.170 -0.014 0.000 0.259 27 I C 0.713 176.806 176.117 -0.040 0.000 1.172 27 I CA 1.292 62.571 61.300 -0.035 0.000 1.478 27 I CB 0.098 38.105 38.000 0.012 0.000 1.104 27 I HN -0.408 7.722 8.210 -0.133 0.000 0.439 28 T N 0.000 114.507 114.554 -0.078 0.000 3.816 28 T HA 0.000 4.343 4.350 -0.012 0.000 0.228 28 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 28 T CB 0.000 68.890 68.868 0.036 0.000 0.612 28 T HN 0.000 8.047 8.240 -0.151 0.103 0.658