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 1und_1_A DATA FIRST_RESID 1 DATA SEQUENCE YLSEQDFVSV FGITRGQFAA LPGWKQLQMK KEKGLF 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 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 1 Y C 0.000 175.922 175.900 0.036 0.000 1.272 1 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 1 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 2 L N -2.462 118.687 121.223 -0.124 0.000 2.735 2 L HA 0.218 4.540 4.340 -0.029 0.000 0.258 2 L C -1.230 175.562 176.870 -0.130 0.000 0.920 2 L CA 0.390 55.170 54.840 -0.101 0.000 0.958 2 L CB 1.161 43.152 42.059 -0.115 0.000 1.499 2 L HN -0.721 7.422 8.230 -0.146 0.000 0.441 3 S N 3.007 118.654 115.700 -0.089 0.000 2.553 3 S HA -0.191 4.200 4.470 -0.132 0.000 0.293 3 S C 1.103 175.610 174.600 -0.154 0.000 1.296 3 S CA 0.364 58.497 58.200 -0.111 0.000 1.046 3 S CB 1.026 64.188 63.200 -0.063 0.000 0.810 3 S HN 0.298 8.579 8.310 -0.049 0.000 0.505 4 E N 3.777 123.841 120.200 -0.227 0.000 2.209 4 E HA -0.343 3.637 4.350 -0.617 0.000 0.196 4 E C 2.119 178.662 176.600 -0.094 0.000 0.993 4 E CA 3.233 59.441 56.400 -0.320 0.000 0.819 4 E CB -0.229 29.284 29.700 -0.312 0.000 0.745 4 E HN 0.718 8.955 8.360 -0.205 0.000 0.477 5 Q N -0.987 118.782 119.800 -0.051 0.000 2.089 5 Q HA -0.203 4.144 4.340 0.012 0.000 0.195 5 Q C 1.819 177.831 176.000 0.020 0.000 0.963 5 Q CA 3.700 59.500 55.803 -0.005 0.000 0.834 5 Q CB -0.839 27.888 28.738 -0.018 0.000 0.906 5 Q HN 0.371 8.572 8.270 -0.074 0.025 0.452 6 D N -0.048 120.359 120.400 0.011 0.000 2.149 6 D HA -0.283 4.371 4.640 0.022 0.000 0.198 6 D C 2.152 178.489 176.300 0.061 0.000 0.990 6 D CA 3.466 57.481 54.000 0.025 0.000 0.839 6 D CB -0.386 40.420 40.800 0.011 0.000 0.948 6 D HN 0.010 8.372 8.370 -0.013 0.000 0.460 7 F N 1.446 121.282 119.950 -0.191 0.000 2.025 7 F HA -0.434 3.950 4.527 -0.238 0.000 0.297 7 F C 1.258 176.939 175.800 -0.199 0.000 1.132 7 F CA 3.757 61.540 58.000 -0.361 0.000 1.191 7 F CB 0.054 38.637 39.000 -0.695 0.000 0.963 7 F HN 0.283 8.606 8.300 0.085 0.028 0.481 8 V N -0.823 119.090 119.914 -0.001 0.000 2.380 8 V HA -0.589 3.387 4.120 -0.240 0.000 0.251 8 V C 2.352 178.423 176.094 -0.037 0.000 1.063 8 V CA 4.612 66.868 62.300 -0.074 0.000 1.055 8 V CB -0.618 31.223 31.823 0.030 0.000 0.657 8 V HN -0.429 7.888 8.190 0.211 0.000 0.455 9 S N -0.369 115.333 115.700 0.003 0.000 2.368 9 S HA -0.260 4.211 4.470 0.002 0.000 0.225 9 S C 1.989 176.598 174.600 0.015 0.000 1.030 9 S CA 3.682 61.888 58.200 0.010 0.000 0.999 9 S CB -0.155 63.055 63.200 0.016 0.000 0.844 9 S HN -0.238 7.982 8.310 0.018 0.101 0.459 10 V N 0.059 120.006 119.914 0.054 0.000 2.649 10 V HA -0.229 3.895 4.120 0.007 0.000 0.248 10 V C 1.633 177.720 176.094 -0.011 0.000 1.054 10 V CA 3.317 65.649 62.300 0.053 0.000 1.073 10 V CB 0.365 32.263 31.823 0.126 0.000 0.699 10 V HN -0.317 7.834 8.190 0.076 0.085 0.463 11 F N -0.331 119.430 119.950 -0.315 0.000 2.387 11 F HA -0.102 4.246 4.527 -0.298 0.000 0.294 11 F C 1.048 176.700 175.800 -0.247 0.000 1.093 11 F CA 1.762 59.526 58.000 -0.394 0.000 1.420 11 F CB 0.797 39.266 39.000 -0.885 0.000 1.086 11 F HN 0.411 8.699 8.300 0.141 0.097 0.531 12 G N -1.232 107.551 108.800 -0.030 0.000 2.137 12 G HA2 -0.400 3.539 3.960 -0.035 0.000 0.237 12 G HA3 -0.400 3.547 3.960 -0.023 0.000 0.237 12 G C -0.829 174.062 174.900 -0.016 0.000 1.002 12 G CA 0.460 45.543 45.100 -0.029 0.000 0.702 12 G HN -0.205 8.069 8.290 -0.026 0.000 0.515 13 I N -5.260 115.296 120.570 -0.022 0.000 3.580 13 I HA 0.657 4.839 4.170 0.020 0.000 0.296 13 I C -1.966 174.159 176.117 0.013 0.000 1.146 13 I CA -3.059 58.248 61.300 0.012 0.000 1.051 13 I CB 1.513 39.550 38.000 0.062 0.000 1.364 13 I HN -0.713 7.431 8.210 -0.061 0.030 0.482 14 T N -3.337 111.255 114.554 0.063 0.000 2.940 14 T HA 0.353 4.742 4.350 0.066 0.000 0.288 14 T C 0.885 175.684 174.700 0.165 0.000 1.033 14 T CA -2.588 59.563 62.100 0.084 0.000 1.033 14 T CB 2.489 71.393 68.868 0.061 0.000 1.079 14 T HN -0.273 8.018 8.240 0.086 0.000 0.496 15 R N 3.946 124.534 120.500 0.147 0.000 2.117 15 R HA -0.372 4.083 4.340 0.193 0.000 0.243 15 R C 1.824 178.217 176.300 0.155 0.000 1.143 15 R CA 3.983 60.165 56.100 0.137 0.000 0.968 15 R CB -0.150 30.160 30.300 0.017 0.000 0.863 15 R HN 0.641 8.969 8.270 0.097 0.000 0.444 16 G N -2.632 106.231 108.800 0.104 0.000 2.414 16 G HA2 -0.295 3.699 3.960 0.057 0.000 0.215 16 G HA3 -0.295 3.705 3.960 0.067 0.000 0.215 16 G C 0.571 175.530 174.900 0.098 0.000 1.188 16 G CA 1.303 46.451 45.100 0.081 0.000 0.783 16 G HN 0.224 8.541 8.290 0.085 0.025 0.537 17 Q N 2.218 122.082 119.800 0.106 0.000 2.124 17 Q HA -0.314 4.058 4.340 0.052 0.000 0.202 17 Q C 2.011 178.085 176.000 0.123 0.000 0.977 17 Q CA 2.403 58.260 55.803 0.090 0.000 0.850 17 Q CB -0.058 28.727 28.738 0.077 0.000 0.901 17 Q HN -0.714 7.618 8.270 0.102 0.000 0.429 18 F N 0.344 120.317 119.950 0.039 0.000 2.102 18 F HA -0.366 4.179 4.527 0.031 0.000 0.298 18 F C 0.362 176.176 175.800 0.023 0.000 1.105 18 F CA 3.161 61.196 58.000 0.058 0.000 1.239 18 F CB 0.135 39.242 39.000 0.177 0.000 0.991 18 F HN 0.033 8.422 8.300 0.346 0.119 0.474 19 A N -2.323 120.619 122.820 0.204 0.000 2.125 19 A HA -0.203 4.131 4.320 0.023 0.000 0.219 19 A C 0.333 177.898 177.584 -0.031 0.000 1.156 19 A CA 1.670 53.744 52.037 0.062 0.000 0.671 19 A CB 0.028 19.085 19.000 0.095 0.000 0.794 19 A HN -0.271 8.059 8.150 0.301 0.000 0.459 20 A N -2.245 120.560 122.820 -0.026 0.000 1.943 20 A HA 0.021 4.321 4.320 -0.034 0.000 0.213 20 A C 0.645 178.172 177.584 -0.094 0.000 1.181 20 A CA 0.539 52.551 52.037 -0.042 0.000 0.653 20 A CB 0.323 19.316 19.000 -0.012 0.000 0.833 20 A HN -0.861 7.138 8.150 0.016 0.161 0.451 21 L N -0.007 121.123 121.223 -0.155 0.000 2.483 21 L HA -0.099 4.142 4.340 -0.165 0.000 0.275 21 L C -2.329 174.364 176.870 -0.294 0.000 1.220 21 L CA -1.142 53.557 54.840 -0.235 0.000 0.833 21 L CB -0.351 41.516 42.059 -0.319 0.000 1.102 21 L HN -0.540 7.518 8.230 -0.137 0.090 0.490 22 P HA -0.041 4.305 4.420 -0.123 0.000 0.265 22 P C 0.653 177.736 177.300 -0.361 0.000 1.187 22 P CA 0.113 63.057 63.100 -0.260 0.000 0.766 22 P CB 0.669 32.236 31.700 -0.222 0.000 0.820 23 G N 1.951 110.649 108.800 -0.170 0.000 2.475 23 G HA2 -0.325 3.613 3.960 -0.037 0.000 0.220 23 G HA3 -0.325 3.518 3.960 -0.195 0.000 0.220 23 G C 1.093 175.943 174.900 -0.083 0.000 1.125 23 G CA 1.832 46.856 45.100 -0.127 0.000 0.755 23 G HN 0.439 8.683 8.290 -0.076 0.000 0.565 24 W N -0.029 121.247 121.300 -0.039 0.000 2.379 24 W HA -0.144 4.516 4.660 -0.001 0.000 0.307 24 W C 0.688 177.206 176.519 -0.001 0.000 1.200 24 W CA 1.975 59.315 57.345 -0.009 0.000 1.297 24 W CB -0.421 29.042 29.460 0.005 0.000 1.140 24 W HN -0.328 7.891 8.180 0.100 0.022 0.507 25 K N 0.686 120.170 120.400 -1.527 0.000 2.147 25 K HA -0.405 2.954 4.320 -1.601 0.000 0.205 25 K C 2.085 178.345 176.600 -0.566 0.000 1.049 25 K CA 2.568 57.983 56.287 -1.453 0.000 0.936 25 K CB -0.908 30.681 32.500 -1.518 0.000 0.722 25 K HN -0.612 6.425 8.250 -1.901 0.072 0.446 26 Q N -1.276 118.195 119.800 -0.548 0.000 1.993 26 Q HA -0.337 3.536 4.340 -0.779 0.000 0.202 26 Q C 2.462 178.504 176.000 0.070 0.000 0.984 26 Q CA 3.482 58.975 55.803 -0.515 0.000 0.837 26 Q CB 0.030 28.318 28.738 -0.750 0.000 0.902 26 Q HN -0.132 7.673 8.270 -0.604 0.104 0.423 27 L N -2.235 119.021 121.223 0.055 0.000 2.083 27 L HA -0.278 4.193 4.340 0.217 0.000 0.209 27 L C 1.678 178.654 176.870 0.176 0.000 1.083 27 L CA 3.355 58.287 54.840 0.153 0.000 0.752 27 L CB -0.900 41.225 42.059 0.110 0.000 0.899 27 L HN -0.206 8.001 8.230 -0.039 0.000 0.433 28 Q N -0.446 119.457 119.800 0.171 0.000 2.030 28 Q HA -0.464 4.017 4.340 0.235 0.000 0.204 28 Q C 2.074 178.209 176.000 0.224 0.000 0.986 28 Q CA 3.599 59.546 55.803 0.241 0.000 0.843 28 Q CB 0.060 29.007 28.738 0.348 0.000 0.904 28 Q HN 0.322 8.547 8.270 0.120 0.117 0.420 29 M N -0.634 119.089 119.600 0.205 0.000 2.080 29 M HA -0.462 4.048 4.480 0.050 0.000 0.260 29 M C 2.209 178.664 176.300 0.259 0.000 1.068 29 M CA 4.054 59.469 55.300 0.193 0.000 1.109 29 M CB -0.161 32.644 32.600 0.343 0.000 1.342 29 M HN -0.060 8.321 8.290 0.152 0.000 0.405 30 K N -0.887 119.808 120.400 0.493 0.000 2.020 30 K HA -0.358 4.385 4.320 0.704 0.000 0.212 30 K C 2.999 179.797 176.600 0.331 0.000 1.050 30 K CA 2.918 59.500 56.287 0.492 0.000 0.929 30 K CB -0.563 32.185 32.500 0.414 0.000 0.714 30 K HN -0.344 8.218 8.250 0.520 0.000 0.443 31 K N -1.522 119.020 120.400 0.237 0.000 2.097 31 K HA -0.247 4.183 4.320 0.183 0.000 0.205 31 K C 2.540 179.254 176.600 0.192 0.000 1.050 31 K CA 2.389 58.779 56.287 0.173 0.000 0.938 31 K CB -0.344 32.186 32.500 0.049 0.000 0.718 31 K HN -0.105 8.278 8.250 0.222 0.000 0.442 32 E N -0.537 119.780 120.200 0.195 0.000 2.077 32 E HA -0.292 4.210 4.350 0.252 0.000 0.193 32 E C 2.647 179.294 176.600 0.077 0.000 0.989 32 E CA 2.698 59.198 56.400 0.166 0.000 0.800 32 E CB -0.333 29.434 29.700 0.111 0.000 0.746 32 E HN 0.063 8.463 8.360 0.196 0.078 0.452 33 K N -2.428 117.980 120.400 0.013 0.000 2.211 33 K HA -0.195 4.103 4.320 -0.035 0.000 0.204 33 K C 2.457 179.180 176.600 0.204 0.000 1.047 33 K CA 1.911 58.217 56.287 0.030 0.000 0.935 33 K CB -0.447 32.016 32.500 -0.061 0.000 0.728 33 K HN -0.489 7.752 8.250 -0.015 0.000 0.452 34 G N -1.700 107.251 108.800 0.252 0.000 2.688 34 G HA2 -0.067 4.002 3.960 0.159 0.000 0.211 34 G HA3 -0.067 3.985 3.960 0.154 0.000 0.211 34 G C -0.272 174.697 174.900 0.116 0.000 1.399 34 G CA 1.161 46.368 45.100 0.177 0.000 0.901 34 G HN -0.816 7.478 8.290 0.245 0.143 0.555 35 L N -5.259 116.040 121.223 0.127 0.000 3.443 35 L HA 0.283 4.698 4.340 0.125 0.000 0.358 35 L C -1.382 175.629 176.870 0.235 0.000 1.338 35 L CA -0.297 54.624 54.840 0.136 0.000 0.905 35 L CB 1.231 43.342 42.059 0.087 0.000 1.317 35 L HN -0.091 8.224 8.230 0.142 0.000 0.602 36 F N 0.000 119.983 119.950 0.055 0.000 2.286 36 F HA 0.000 4.574 4.527 0.078 0.000 0.279 36 F CA 0.000 58.038 58.000 0.064 0.000 1.383 36 F CB 0.000 39.031 39.000 0.051 0.000 1.145 36 F HN 0.000 8.356 8.300 0.254 0.096 0.574