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 1x93_1_B DATA FIRST_RESID 31 DATA SEQUENCE TRAVSLYFSD EQYQKLEKMA NEEEESVGSY IKRYILKALR KIE 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 31 T HA 0.000 4.351 4.350 0.002 0.000 0.228 31 T C 0.000 174.702 174.700 0.003 0.000 1.109 31 T CA 0.000 62.102 62.100 0.002 0.000 1.349 31 T CB 0.000 68.870 68.868 0.003 0.000 0.612 32 R N 1.656 122.157 120.500 0.002 0.000 2.720 32 R HA 0.413 4.754 4.340 0.002 0.000 0.272 32 R C -0.597 175.704 176.300 0.002 0.000 0.991 32 R CA -0.756 55.345 56.100 0.002 0.000 1.010 32 R CB 1.199 31.500 30.300 0.001 0.000 1.141 32 R HN 0.207 8.479 8.270 0.002 0.000 0.494 33 A N 1.719 124.540 122.820 0.002 0.000 2.310 33 A HA 0.246 4.566 4.320 0.001 0.000 0.304 33 A C -0.692 176.890 177.584 -0.002 0.000 1.231 33 A CA -0.321 51.717 52.037 0.001 0.000 0.799 33 A CB 0.978 19.980 19.000 0.003 0.000 1.162 33 A HN 0.184 8.336 8.150 0.002 0.000 0.486 34 V N 4.534 124.445 119.914 -0.005 0.000 2.266 34 V HA 0.143 4.256 4.120 -0.013 0.000 0.271 34 V C -0.841 175.236 176.094 -0.028 0.000 1.032 34 V CA -0.024 62.269 62.300 -0.012 0.000 0.806 34 V CB -0.459 31.361 31.823 -0.005 0.000 1.052 34 V HN 0.371 8.559 8.190 -0.002 0.000 0.449 35 S N 5.957 121.631 115.700 -0.042 0.000 2.429 35 S HA 0.262 4.666 4.470 -0.112 0.000 0.302 35 S C -0.977 173.539 174.600 -0.140 0.000 1.115 35 S CA -0.421 57.721 58.200 -0.097 0.000 1.095 35 S CB 0.381 63.535 63.200 -0.077 0.000 0.987 35 S HN 0.146 8.442 8.310 -0.024 0.000 0.474 36 L N 6.554 127.629 121.223 -0.247 0.000 2.279 36 L HA 0.234 4.476 4.340 -0.163 0.000 0.262 36 L C -0.936 175.642 176.870 -0.488 0.000 1.019 36 L CA -0.406 54.255 54.840 -0.299 0.000 0.823 36 L CB 1.588 43.403 42.059 -0.406 0.000 1.358 36 L HN 0.260 8.349 8.230 -0.234 0.000 0.432 37 Y N 0.508 120.683 120.300 -0.209 0.000 2.544 37 Y HA 0.169 4.732 4.550 0.022 0.000 0.347 37 Y C -0.191 175.673 175.900 -0.059 0.000 1.089 37 Y CA -0.653 57.404 58.100 -0.073 0.000 1.230 37 Y CB -0.499 37.932 38.460 -0.048 0.000 1.101 37 Y HN 0.137 8.282 8.280 -0.224 0.000 0.641 38 F N 1.486 121.531 119.950 0.159 0.000 2.408 38 F HA 0.188 4.791 4.527 0.127 0.000 0.303 38 F C 0.250 176.133 175.800 0.139 0.000 1.268 38 F CA -0.299 57.790 58.000 0.149 0.000 1.218 38 F CB 0.753 39.863 39.000 0.183 0.000 1.283 38 F HN -0.211 8.290 8.300 0.334 0.000 0.545 39 S N -0.553 115.362 115.700 0.358 0.000 2.740 39 S HA 0.260 4.832 4.470 0.170 0.000 0.300 39 S C -0.165 174.534 174.600 0.164 0.000 1.147 39 S CA -1.036 57.285 58.200 0.202 0.000 0.871 39 S CB 2.753 66.039 63.200 0.143 0.000 1.173 39 S HN -0.021 8.665 8.310 0.426 -0.120 0.510 40 D N 2.455 122.911 120.400 0.093 0.000 2.116 40 D HA -0.356 4.315 4.640 0.051 0.000 0.193 40 D C 1.913 178.260 176.300 0.079 0.000 0.998 40 D CA 4.029 58.068 54.000 0.065 0.000 0.836 40 D CB -0.351 40.468 40.800 0.031 0.000 0.951 40 D HN 0.461 8.876 8.370 0.074 0.000 0.449 41 E N -1.257 118.985 120.200 0.069 0.000 2.038 41 E HA -0.310 4.062 4.350 0.037 0.000 0.195 41 E C 2.481 179.104 176.600 0.038 0.000 1.000 41 E CA 3.329 59.759 56.400 0.051 0.000 0.803 41 E CB -0.678 29.053 29.700 0.051 0.000 0.750 41 E HN 0.347 8.749 8.360 0.071 0.000 0.448 42 Q N -0.734 119.101 119.800 0.059 0.000 2.061 42 Q HA -0.252 4.074 4.340 -0.023 0.000 0.204 42 Q C 2.505 178.388 176.000 -0.194 0.000 0.984 42 Q CA 3.028 58.818 55.803 -0.022 0.000 0.846 42 Q CB -0.716 28.108 28.738 0.143 0.000 0.902 42 Q HN -0.218 8.116 8.270 0.106 0.000 0.421 43 Y N 0.645 120.805 120.300 -0.232 0.000 2.200 43 Y HA -0.440 3.852 4.550 -0.431 0.000 0.290 43 Y C 2.206 178.002 175.900 -0.173 0.000 1.137 43 Y CA 3.705 61.651 58.100 -0.256 0.000 1.163 43 Y CB 0.268 38.651 38.460 -0.128 0.000 0.988 43 Y HN 0.185 8.541 8.280 0.128 0.000 0.518 44 Q N -1.116 118.745 119.800 0.102 0.000 2.172 44 Q HA -0.331 4.052 4.340 0.072 0.000 0.200 44 Q C 2.235 178.199 176.000 -0.060 0.000 0.964 44 Q CA 3.162 58.988 55.803 0.037 0.000 0.855 44 Q CB -0.356 28.406 28.738 0.041 0.000 0.918 44 Q HN 0.301 8.643 8.270 0.120 0.000 0.444 45 K N 1.081 121.436 120.400 -0.076 0.000 2.097 45 K HA -0.266 4.003 4.320 -0.085 0.000 0.205 45 K C 2.476 178.969 176.600 -0.178 0.000 1.050 45 K CA 3.315 59.542 56.287 -0.098 0.000 0.938 45 K CB -0.145 32.323 32.500 -0.053 0.000 0.718 45 K HN -0.186 8.034 8.250 -0.049 0.000 0.442 46 L N -1.488 119.585 121.223 -0.250 0.000 2.046 46 L HA -0.277 3.860 4.340 -0.338 0.000 0.208 46 L C 1.636 178.264 176.870 -0.404 0.000 1.077 46 L CA 3.446 58.072 54.840 -0.356 0.000 0.747 46 L CB -0.850 40.934 42.059 -0.459 0.000 0.896 46 L HN -0.238 7.838 8.230 -0.257 0.000 0.432 47 E N -0.038 119.976 120.200 -0.311 0.000 2.118 47 E HA -0.422 3.786 4.350 -0.236 0.000 0.195 47 E C 2.412 178.892 176.600 -0.199 0.000 0.992 47 E CA 3.369 59.640 56.400 -0.216 0.000 0.804 47 E CB -0.280 29.374 29.700 -0.078 0.000 0.741 47 E HN 0.248 8.268 8.360 -0.296 0.163 0.458 48 K N -2.212 118.074 120.400 -0.189 0.000 2.097 48 K HA -0.268 3.978 4.320 -0.124 0.000 0.206 48 K C 2.823 179.283 176.600 -0.234 0.000 1.049 48 K CA 2.952 59.140 56.287 -0.166 0.000 0.933 48 K CB -0.163 32.263 32.500 -0.124 0.000 0.717 48 K HN -0.020 8.125 8.250 -0.176 0.000 0.442 49 M N -1.338 118.031 119.600 -0.385 0.000 2.156 49 M HA -0.241 4.013 4.480 -0.375 0.000 0.264 49 M C 1.839 177.761 176.300 -0.629 0.000 1.067 49 M CA 3.005 57.959 55.300 -0.577 0.000 1.131 49 M CB 0.225 32.231 32.600 -0.989 0.000 1.368 49 M HN -0.812 7.230 8.290 -0.414 0.000 0.416 50 A N -0.806 121.636 122.820 -0.630 0.000 1.940 50 A HA -0.260 3.946 4.320 -0.190 0.000 0.219 50 A C 2.052 179.556 177.584 -0.132 0.000 1.176 50 A CA 2.789 54.643 52.037 -0.306 0.000 0.631 50 A CB -0.581 18.288 19.000 -0.220 0.000 0.814 50 A HN 0.459 8.219 8.150 -0.650 0.000 0.446 51 N N -2.721 115.898 118.700 -0.136 0.000 2.289 51 N HA -0.301 4.468 4.740 -0.051 -0.060 0.184 51 N C 2.019 177.493 175.510 -0.059 0.000 1.016 51 N CA 2.851 55.855 53.050 -0.077 0.000 0.872 51 N CB 0.127 38.570 38.487 -0.073 0.000 0.973 51 N HN 0.198 8.471 8.380 -0.178 0.000 0.433 52 E N -1.044 119.109 120.200 -0.077 0.000 2.208 52 E HA -0.167 4.162 4.350 -0.036 0.000 0.193 52 E C 1.544 178.141 176.600 -0.006 0.000 0.988 52 E CA 2.136 58.510 56.400 -0.044 0.000 0.828 52 E CB -0.072 29.593 29.700 -0.057 0.000 0.763 52 E HN -0.519 7.640 8.360 -0.127 0.125 0.478 53 E N -2.557 117.655 120.200 0.020 0.000 2.481 53 E HA -0.092 4.290 4.350 0.052 0.000 0.195 53 E C -0.836 175.782 176.600 0.030 0.000 1.047 53 E CA -0.128 56.308 56.400 0.060 0.000 0.867 53 E CB 0.338 30.135 29.700 0.161 0.000 0.858 53 E HN -0.799 7.417 8.360 -0.012 0.136 0.513 54 E N -3.658 116.546 120.200 0.008 0.000 2.769 54 E HA -0.414 4.041 4.350 -0.007 -0.110 0.303 54 E C -1.654 174.948 176.600 0.003 0.000 0.962 54 E CA 0.215 56.616 56.400 0.001 0.000 0.940 54 E CB -1.455 28.247 29.700 0.003 0.000 1.437 54 E HN -0.464 7.693 8.360 -0.006 0.199 0.401 55 E N -1.372 118.826 120.200 -0.002 0.000 7.548 55 E HA -0.302 4.082 4.350 -0.019 -0.046 0.443 55 E C -1.682 174.930 176.600 0.020 0.000 0.387 55 E CA 0.949 57.349 56.400 -0.001 0.000 0.714 55 E CB 0.158 29.859 29.700 0.002 0.000 0.961 55 E HN -0.256 7.996 8.360 -0.012 0.100 0.264 56 S N 1.841 117.558 115.700 0.028 0.000 2.790 56 S HA 0.021 4.514 4.470 0.038 0.000 0.213 56 S C 0.408 175.041 174.600 0.055 0.000 0.790 56 S CA -0.223 58.009 58.200 0.054 0.000 1.339 56 S CB 0.468 63.722 63.200 0.090 0.000 1.297 56 S HN -0.011 8.301 8.310 0.002 0.000 0.565 57 V N 0.545 120.454 119.914 -0.007 0.000 2.277 57 V HA -0.423 3.657 4.120 -0.067 0.000 0.253 57 V C 1.391 177.457 176.094 -0.046 0.000 1.067 57 V CA 4.251 66.496 62.300 -0.091 0.000 1.047 57 V CB -1.351 30.293 31.823 -0.300 0.000 0.649 57 V HN 0.007 8.529 8.190 -0.024 -0.347 0.447 58 G N -1.049 107.745 108.800 -0.011 0.000 2.418 58 G HA2 -0.354 3.621 3.960 0.026 0.000 0.217 58 G HA3 -0.354 3.630 3.960 0.041 0.000 0.217 58 G C 1.509 176.435 174.900 0.042 0.000 1.158 58 G CA 2.248 47.364 45.100 0.027 0.000 0.771 58 G HN 0.285 8.577 8.290 0.002 0.000 0.545 59 S N 3.183 118.906 115.700 0.037 0.000 2.406 59 S HA -0.176 4.300 4.470 0.010 0.000 0.228 59 S C 1.479 176.081 174.600 0.004 0.000 1.020 59 S CA 3.640 61.851 58.200 0.018 0.000 0.965 59 S CB -0.099 63.105 63.200 0.006 0.000 0.798 59 S HN -0.440 7.893 8.310 0.038 0.000 0.488 60 Y N 3.776 124.052 120.300 -0.039 0.000 2.181 60 Y HA -0.388 4.135 4.550 -0.045 0.000 0.288 60 Y C 1.638 177.546 175.900 0.014 0.000 1.146 60 Y CA 4.171 62.243 58.100 -0.046 0.000 1.164 60 Y CB -0.073 38.327 38.460 -0.100 0.000 0.982 60 Y HN 0.006 8.190 8.280 0.147 0.184 0.515 61 I N -1.534 119.151 120.570 0.192 0.000 2.163 61 I HA -0.724 3.619 4.170 0.288 0.000 0.243 61 I C 1.571 177.783 176.117 0.157 0.000 1.085 61 I CA 4.660 66.080 61.300 0.200 0.000 1.347 61 I CB -0.359 37.738 38.000 0.161 0.000 1.044 61 I HN 0.256 8.552 8.210 0.143 0.000 0.408 62 K N -0.765 119.685 120.400 0.084 0.000 2.025 62 K HA -0.372 3.983 4.320 0.059 0.000 0.207 62 K C 1.942 178.553 176.600 0.018 0.000 1.049 62 K CA 3.362 59.677 56.287 0.046 0.000 0.933 62 K CB -0.214 32.300 32.500 0.023 0.000 0.714 62 K HN -0.703 7.590 8.250 0.072 0.000 0.438 63 R N -0.635 119.835 120.500 -0.049 0.000 2.103 63 R HA -0.397 3.886 4.340 -0.095 0.000 0.242 63 R C 2.278 178.551 176.300 -0.044 0.000 1.142 63 R CA 3.381 59.404 56.100 -0.129 0.000 0.960 63 R CB -0.155 29.938 30.300 -0.345 0.000 0.858 63 R HN 0.148 8.270 8.270 -0.064 0.110 0.439 64 Y N 0.106 120.325 120.300 -0.136 0.000 2.263 64 Y HA -0.185 4.322 4.550 -0.072 0.000 0.292 64 Y C 2.293 178.190 175.900 -0.005 0.000 1.130 64 Y CA 0.953 59.027 58.100 -0.044 0.000 1.179 64 Y CB -0.111 38.388 38.460 0.064 0.000 0.998 64 Y HN -0.001 8.338 8.280 0.098 0.000 0.532 65 I N -0.414 120.236 120.570 0.133 0.000 2.226 65 I HA -0.466 3.697 4.170 -0.011 0.000 0.245 65 I C 2.221 178.359 176.117 0.034 0.000 1.100 65 I CA 3.314 64.636 61.300 0.037 0.000 1.374 65 I CB -1.028 36.991 38.000 0.031 0.000 1.057 65 I HN -0.619 7.687 8.210 0.160 0.000 0.413 66 L N -1.129 120.115 121.223 0.034 0.000 2.141 66 L HA -0.335 4.011 4.340 0.010 0.000 0.209 66 L C 2.029 178.912 176.870 0.021 0.000 1.094 66 L CA 2.820 57.669 54.840 0.015 0.000 0.763 66 L CB -1.025 41.032 42.059 -0.003 0.000 0.908 66 L HN 0.056 8.229 8.230 0.040 0.081 0.437 67 K N -0.282 120.145 120.400 0.044 0.000 2.057 67 K HA -0.360 3.976 4.320 0.027 0.000 0.206 67 K C 1.827 178.469 176.600 0.069 0.000 1.050 67 K CA 3.108 59.429 56.287 0.058 0.000 0.935 67 K CB 0.030 32.583 32.500 0.088 0.000 0.715 67 K HN 0.074 8.253 8.250 0.058 0.105 0.439 68 A N -1.627 121.237 122.820 0.075 0.000 1.930 68 A HA -0.142 4.203 4.320 0.043 0.000 0.217 68 A C 2.142 179.735 177.584 0.015 0.000 1.175 68 A CA 2.545 54.601 52.037 0.033 0.000 0.627 68 A CB -0.359 18.632 19.000 -0.015 0.000 0.815 68 A HN -0.182 8.026 8.150 0.096 0.000 0.443 69 L N -1.651 119.579 121.223 0.013 0.000 2.131 69 L HA -0.351 3.990 4.340 0.001 0.000 0.210 69 L C 1.985 178.858 176.870 0.006 0.000 1.092 69 L CA 2.987 57.830 54.840 0.005 0.000 0.759 69 L CB -0.353 41.709 42.059 0.004 0.000 0.903 69 L HN -0.049 8.102 8.230 0.018 0.089 0.435 70 R N -2.194 118.312 120.500 0.010 0.000 2.193 70 R HA -0.347 3.996 4.340 0.005 0.000 0.229 70 R C 1.390 177.696 176.300 0.009 0.000 1.110 70 R CA 2.902 59.007 56.100 0.009 0.000 0.988 70 R CB -0.250 30.055 30.300 0.009 0.000 0.871 70 R HN -0.580 7.681 8.270 0.014 0.017 0.458 71 K N -2.856 117.551 120.400 0.012 0.000 2.276 71 K HA -0.018 4.308 4.320 0.010 0.000 0.198 71 K C 1.716 178.320 176.600 0.006 0.000 1.052 71 K CA 1.229 57.522 56.287 0.010 0.000 0.984 71 K CB 0.506 33.015 32.500 0.015 0.000 0.836 71 K HN -0.411 7.686 8.250 0.014 0.161 0.490 72 I N -0.939 119.633 120.570 0.003 0.000 2.286 72 I HA -0.342 3.827 4.170 -0.001 0.000 0.248 72 I C 0.981 177.098 176.117 -0.000 0.000 1.115 72 I CA 2.528 63.828 61.300 -0.000 0.000 1.392 72 I CB 0.691 38.689 38.000 -0.003 0.000 1.065 72 I HN -0.281 7.932 8.210 0.005 0.000 0.418 73 E N 0.000 120.201 120.200 0.001 0.000 2.725 73 E HA 0.000 4.350 4.350 0.000 0.000 0.291 73 E CA 0.000 56.400 56.400 0.000 0.000 0.976 73 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 73 E HN 0.000 8.361 8.360 0.002 0.000 0.440