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 1u85_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSTGIKPFQC PDCDWSFSRS DHLALHRKRH MLV 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 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 S N 1.389 117.078 115.700 -0.019 0.000 2.669 2 S HA 0.312 4.770 4.470 -0.020 0.000 0.270 2 S C -0.975 173.609 174.600 -0.026 0.000 1.225 2 S CA -0.001 58.186 58.200 -0.021 0.000 0.991 2 S CB 1.353 64.542 63.200 -0.018 0.000 0.987 2 S HN 0.443 8.742 8.310 -0.018 0.000 0.552 3 T N 1.416 115.953 114.554 -0.029 0.000 2.828 3 T HA -0.001 4.325 4.350 -0.041 0.000 0.290 3 T C 0.402 175.078 174.700 -0.041 0.000 1.019 3 T CA 0.072 62.149 62.100 -0.037 0.000 1.031 3 T CB 0.348 69.194 68.868 -0.037 0.000 1.001 3 T HN -0.056 8.168 8.240 -0.025 0.000 0.531 4 G N 2.690 111.457 108.800 -0.056 0.000 3.455 4 G HA2 0.033 3.966 3.960 -0.045 0.000 0.250 4 G HA3 0.033 3.946 3.960 -0.079 0.000 0.250 4 G C -1.064 173.803 174.900 -0.055 0.000 1.071 4 G CA -0.718 44.346 45.100 -0.060 0.000 1.812 4 G HN 0.305 8.556 8.290 -0.066 0.000 0.643 5 I N -0.374 120.175 120.570 -0.035 0.000 2.519 5 I HA -0.045 4.113 4.170 -0.021 0.000 0.287 5 I C -0.034 176.081 176.117 -0.003 0.000 1.047 5 I CA -1.028 60.260 61.300 -0.019 0.000 1.381 5 I CB 0.366 38.356 38.000 -0.016 0.000 1.417 5 I HN -0.383 7.710 8.210 -0.032 0.098 0.540 6 K N 6.339 126.754 120.400 0.024 0.000 2.340 6 K HA 0.369 4.709 4.320 0.034 0.000 0.244 6 K C -1.553 175.060 176.600 0.022 0.000 0.973 6 K CA -3.543 52.778 56.287 0.056 0.000 0.828 6 K CB 0.549 33.127 32.500 0.131 0.000 1.226 6 K HN -0.075 8.196 8.250 0.034 0.000 0.437 7 P HA -0.052 4.211 4.420 -0.263 0.000 0.221 7 P C -0.567 176.404 177.300 -0.548 0.000 1.145 7 P CA 1.395 64.278 63.100 -0.363 0.000 0.795 7 P CB 0.500 31.864 31.700 -0.560 0.000 0.775 8 F N -0.908 119.123 119.950 0.136 0.000 2.434 8 F HA 0.276 4.888 4.527 0.141 0.000 0.355 8 F C -1.987 173.978 175.800 0.275 0.000 1.115 8 F CA -1.336 56.773 58.000 0.183 0.000 1.010 8 F CB 1.230 40.344 39.000 0.190 0.000 1.234 8 F HN -0.703 7.683 8.300 0.228 0.050 0.439 9 Q N 3.416 123.429 119.800 0.356 0.000 2.365 9 Q HA 0.566 5.296 4.340 0.400 -0.150 0.269 9 Q C -1.530 174.681 176.000 0.351 0.000 1.061 9 Q CA -1.580 54.421 55.803 0.329 0.000 0.816 9 Q CB 4.594 33.439 28.738 0.178 0.000 1.325 9 Q HN 0.266 8.694 8.270 0.263 0.000 0.446 10 C N 5.724 125.283 119.300 0.433 0.000 2.499 10 C HA 0.406 5.106 4.460 0.400 0.000 0.386 10 C C -1.165 173.981 174.990 0.261 0.000 1.293 10 C CA -3.374 55.902 59.018 0.430 0.000 1.884 10 C CB 1.069 29.213 27.740 0.673 0.000 2.509 10 C HN 0.718 9.100 8.230 0.460 0.124 0.566 11 P HA 0.108 4.582 4.420 0.089 0.000 0.255 11 P C -1.192 176.133 177.300 0.042 0.000 1.248 11 P CA 0.838 63.993 63.100 0.091 0.000 0.807 11 P CB -0.203 31.538 31.700 0.067 0.000 1.150 12 D N -0.795 119.622 120.400 0.029 0.000 2.652 12 D HA -0.040 4.559 4.640 -0.068 0.000 0.261 12 D C 0.903 177.238 176.300 0.058 0.000 1.024 12 D CA 1.152 55.109 54.000 -0.071 0.000 0.958 12 D CB 2.087 42.608 40.800 -0.467 0.000 1.113 12 D HN -0.124 8.224 8.370 0.107 0.087 0.471 13 C N -2.581 116.853 119.300 0.223 0.000 2.780 13 C HA 0.272 4.840 4.460 0.180 0.000 0.267 13 C C -0.803 174.279 174.990 0.154 0.000 1.266 13 C CA -0.918 58.263 59.018 0.272 0.000 1.709 13 C CB 0.861 28.948 27.740 0.579 0.000 1.975 13 C HN -0.168 8.259 8.230 0.329 0.000 0.582 14 D N -1.518 118.980 120.400 0.163 0.000 2.873 14 D HA -0.329 4.545 4.640 0.102 -0.173 0.228 14 D C -1.842 174.471 176.300 0.021 0.000 1.122 14 D CA 0.882 54.926 54.000 0.074 0.000 0.758 14 D CB -1.242 39.553 40.800 -0.008 0.000 1.094 14 D HN -0.295 8.160 8.370 0.221 0.047 0.434 15 W N -2.139 119.163 121.300 0.003 0.000 2.184 15 W HA -0.093 4.422 4.660 -0.242 0.000 0.338 15 W C -1.565 174.835 176.519 -0.200 0.000 1.257 15 W CA 1.156 58.390 57.345 -0.186 0.000 1.243 15 W CB 1.173 30.447 29.460 -0.310 0.000 1.122 15 W HN -0.080 8.342 8.180 0.429 0.015 0.585 16 S N 1.101 116.717 115.700 -0.141 0.000 2.561 16 S HA 0.614 5.296 4.470 0.136 -0.130 0.303 16 S C -1.542 172.881 174.600 -0.295 0.000 1.110 16 S CA -0.757 57.392 58.200 -0.085 0.000 1.034 16 S CB 2.819 65.977 63.200 -0.069 0.000 1.010 16 S HN -0.193 7.964 8.310 -0.256 0.000 0.482 17 F N 2.385 122.506 119.950 0.285 0.000 2.540 17 F HA 0.347 5.025 4.527 0.252 0.000 0.317 17 F C -0.248 175.738 175.800 0.310 0.000 1.104 17 F CA -0.808 57.351 58.000 0.266 0.000 0.913 17 F CB 3.793 42.924 39.000 0.218 0.000 1.170 17 F HN 0.942 9.425 8.300 0.479 0.105 0.450 18 S N 1.540 117.455 115.700 0.358 0.000 2.527 18 S HA -0.109 4.586 4.470 0.374 0.000 0.222 18 S C -0.344 174.437 174.600 0.302 0.000 0.985 18 S CA 1.408 59.796 58.200 0.313 0.000 0.921 18 S CB 0.347 63.633 63.200 0.145 0.000 0.772 18 S HN 0.394 8.876 8.310 0.286 0.000 0.529 19 R N 0.484 121.007 120.500 0.037 0.000 2.599 19 R HA 0.294 4.420 4.340 -0.357 0.000 0.295 19 R C -0.083 175.727 176.300 -0.817 0.000 0.963 19 R CA -1.038 54.839 56.100 -0.372 0.000 0.883 19 R CB 3.020 33.069 30.300 -0.418 0.000 1.171 19 R HN -0.376 7.932 8.270 0.148 0.051 0.450 20 S N 4.709 119.567 115.700 -1.403 0.000 2.368 20 S HA -0.390 2.980 4.470 -1.833 0.000 0.225 20 S C 1.094 175.390 174.600 -0.508 0.000 1.030 20 S CA 3.780 61.191 58.200 -1.316 0.000 0.999 20 S CB -0.585 62.092 63.200 -0.871 0.000 0.844 20 S HN 0.773 8.388 8.310 -1.158 0.000 0.459 21 D N -0.151 120.056 120.400 -0.321 0.000 2.178 21 D HA -0.227 4.313 4.640 -0.167 0.000 0.202 21 D C 2.159 178.378 176.300 -0.136 0.000 0.974 21 D CA 2.822 56.724 54.000 -0.164 0.000 0.841 21 D CB -0.949 39.807 40.800 -0.074 0.000 0.953 21 D HN 0.660 8.829 8.370 -0.335 0.000 0.478 22 H N -0.248 118.628 119.070 -0.323 0.000 2.357 22 H HA -0.196 4.184 4.556 -0.292 0.000 0.301 22 H C 2.188 176.996 175.328 -0.867 0.000 1.082 22 H CA 2.111 57.935 56.048 -0.373 0.000 1.342 22 H CB 0.268 29.971 29.762 -0.097 0.000 1.389 22 H HN -0.326 7.795 8.280 -0.062 0.123 0.511 23 L N -0.752 120.039 121.223 -0.720 0.000 2.056 23 L HA -0.279 2.872 4.340 -1.981 0.000 0.207 23 L C 0.731 177.329 176.870 -0.453 0.000 1.078 23 L CA 2.832 57.158 54.840 -0.857 0.000 0.749 23 L CB -0.504 41.462 42.059 -0.155 0.000 0.901 23 L HN -0.269 7.715 8.230 -0.410 0.000 0.433 24 A N -0.690 121.953 122.820 -0.296 0.000 1.933 24 A HA -0.303 3.935 4.320 -0.137 0.000 0.218 24 A C 2.062 179.506 177.584 -0.233 0.000 1.175 24 A CA 2.941 54.860 52.037 -0.196 0.000 0.628 24 A CB -0.594 18.318 19.000 -0.147 0.000 0.814 24 A HN 0.136 8.108 8.150 -0.296 0.000 0.444 25 L N -4.724 116.325 121.223 -0.290 0.000 2.265 25 L HA -0.363 3.842 4.340 -0.225 0.000 0.215 25 L C 0.548 177.231 176.870 -0.310 0.000 1.117 25 L CA 2.620 57.291 54.840 -0.282 0.000 0.782 25 L CB 0.013 41.888 42.059 -0.307 0.000 0.914 25 L HN -0.214 7.723 8.230 -0.323 0.099 0.441 26 H N -2.416 116.357 119.070 -0.495 0.000 2.406 26 H HA 0.003 4.303 4.556 -0.426 0.000 0.304 26 H C 2.652 177.735 175.328 -0.409 0.000 1.042 26 H CA 2.568 58.332 56.048 -0.473 0.000 1.360 26 H CB 1.057 30.465 29.762 -0.589 0.000 1.448 26 H HN -0.545 7.297 8.280 -0.423 0.184 0.553 27 R N -0.980 119.321 120.500 -0.332 0.000 2.307 27 R HA -0.062 4.089 4.340 -0.314 0.000 0.199 27 R C 1.266 177.429 176.300 -0.228 0.000 1.000 27 R CA 1.880 57.859 56.100 -0.202 0.000 1.023 27 R CB -0.074 30.280 30.300 0.090 0.000 0.908 27 R HN 0.533 8.566 8.270 -0.205 0.114 0.473 28 K N -1.805 118.441 120.400 -0.256 0.000 2.147 28 K HA -0.221 4.028 4.320 -0.118 0.000 0.205 28 K C 1.350 177.826 176.600 -0.207 0.000 1.049 28 K CA 2.872 59.049 56.287 -0.184 0.000 0.936 28 K CB -0.738 31.662 32.500 -0.167 0.000 0.722 28 K HN -0.045 7.979 8.250 -0.284 0.055 0.446 29 R N -2.561 117.726 120.500 -0.356 0.000 2.280 29 R HA -0.127 4.093 4.340 -0.199 0.000 0.207 29 R C 1.404 177.561 176.300 -0.238 0.000 1.043 29 R CA 2.121 58.026 56.100 -0.323 0.000 1.006 29 R CB -0.604 29.445 30.300 -0.418 0.000 0.885 29 R HN -0.425 7.532 8.270 -0.486 0.022 0.467 30 H N -1.922 117.069 119.070 -0.132 0.000 2.553 30 H HA 0.110 4.628 4.556 -0.063 0.000 0.276 30 H C 0.712 176.011 175.328 -0.048 0.000 0.979 30 H CA 1.504 57.505 56.048 -0.078 0.000 1.268 30 H CB 0.896 30.619 29.762 -0.065 0.000 1.450 30 H HN -0.102 7.768 8.280 -0.321 0.218 0.527 31 M N -1.960 117.670 119.600 0.050 0.000 2.299 31 M HA -0.084 4.421 4.480 0.041 0.000 0.264 31 M C 0.289 176.589 176.300 -0.000 0.000 1.095 31 M CA 2.236 57.551 55.300 0.023 0.000 1.165 31 M CB 1.370 33.973 32.600 0.004 0.000 1.349 31 M HN -0.433 7.752 8.290 -0.004 0.103 0.446 32 L N -3.248 117.960 121.223 -0.026 0.000 3.634 32 L HA -0.355 3.958 4.340 -0.045 0.000 0.423 32 L C -0.991 175.866 176.870 -0.023 0.000 1.253 32 L CA 0.418 55.241 54.840 -0.030 0.000 0.885 32 L CB -2.673 39.375 42.059 -0.018 0.000 1.789 32 L HN 0.083 8.173 8.230 -0.048 0.112 0.904 33 V N 0.000 119.899 119.914 -0.025 0.000 2.409 33 V HA 0.000 4.111 4.120 -0.016 0.000 0.244 33 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 33 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 33 V HN 0.000 8.170 8.190 -0.033 0.000 0.556