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 1zl8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSLNLERDVQ RILELMEHVQ KTGEVNNAKL ASLQQVLQSE FFGAVREVYE DATA SEQUENCE TVY 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 3.949 3.960 -0.019 0.000 0.244 1 G C 0.000 174.883 174.900 -0.028 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 S N -0.163 115.516 115.700 -0.035 0.000 2.745 2 S HA 0.342 4.785 4.470 -0.044 0.000 0.306 2 S C -1.244 173.324 174.600 -0.053 0.000 1.137 2 S CA -0.568 57.605 58.200 -0.045 0.000 0.900 2 S CB 1.576 64.747 63.200 -0.047 0.000 1.176 2 S HN -0.604 7.685 8.310 -0.036 0.000 0.520 3 L N 0.040 121.223 121.223 -0.066 0.000 2.525 3 L HA 0.074 4.376 4.340 -0.064 0.000 0.278 3 L C 0.579 177.406 176.870 -0.072 0.000 1.218 3 L CA 0.428 55.225 54.840 -0.072 0.000 0.878 3 L CB 0.252 42.259 42.059 -0.087 0.000 1.127 3 L HN 0.330 8.518 8.230 -0.070 0.000 0.492 4 N N 1.673 120.334 118.700 -0.065 0.000 2.270 4 N HA -0.307 4.396 4.740 -0.062 0.000 0.181 4 N C 1.742 177.203 175.510 -0.081 0.000 1.016 4 N CA 2.551 55.563 53.050 -0.064 0.000 0.870 4 N CB -0.027 38.429 38.487 -0.052 0.000 0.979 4 N HN 0.355 8.701 8.380 -0.058 0.000 0.431 5 L N -1.617 119.553 121.223 -0.089 0.000 2.013 5 L HA -0.276 4.003 4.340 -0.100 0.000 0.212 5 L C 1.168 177.948 176.870 -0.151 0.000 1.073 5 L CA 3.561 58.334 54.840 -0.112 0.000 0.753 5 L CB -0.614 41.379 42.059 -0.110 0.000 0.890 5 L HN -0.142 8.027 8.230 -0.081 0.013 0.432 6 E N -1.619 118.490 120.200 -0.152 0.000 2.077 6 E HA -0.363 3.841 4.350 -0.243 0.000 0.193 6 E C 2.177 178.688 176.600 -0.148 0.000 0.989 6 E CA 3.052 59.346 56.400 -0.177 0.000 0.800 6 E CB -0.456 29.156 29.700 -0.146 0.000 0.746 6 E HN -0.347 7.936 8.360 -0.129 0.000 0.452 7 R N -3.273 117.160 120.500 -0.111 0.000 2.092 7 R HA -0.262 4.024 4.340 -0.090 0.000 0.231 7 R C 2.383 178.626 176.300 -0.095 0.000 1.119 7 R CA 2.813 58.859 56.100 -0.091 0.000 0.970 7 R CB -0.107 30.151 30.300 -0.071 0.000 0.864 7 R HN -0.816 7.317 8.270 -0.101 0.077 0.440 8 D N -0.403 119.937 120.400 -0.099 0.000 2.269 8 D HA -0.084 4.505 4.640 -0.084 0.000 0.208 8 D C 2.228 178.461 176.300 -0.113 0.000 0.963 8 D CA 2.965 56.908 54.000 -0.095 0.000 0.864 8 D CB -0.482 40.267 40.800 -0.086 0.000 0.936 8 D HN 0.487 8.596 8.370 -0.100 0.200 0.505 9 V N -0.171 119.654 119.914 -0.148 0.000 2.469 9 V HA -0.399 3.613 4.120 -0.180 0.000 0.251 9 V C 0.967 176.980 176.094 -0.135 0.000 1.064 9 V CA 3.546 65.735 62.300 -0.184 0.000 1.066 9 V CB 0.219 31.868 31.823 -0.290 0.000 0.667 9 V HN -0.264 7.665 8.190 -0.157 0.167 0.461 10 Q N -2.885 116.848 119.800 -0.113 0.000 2.226 10 Q HA -0.188 4.103 4.340 -0.080 0.000 0.199 10 Q C 2.394 178.347 176.000 -0.079 0.000 0.945 10 Q CA 2.438 58.190 55.803 -0.086 0.000 0.861 10 Q CB 0.713 29.406 28.738 -0.076 0.000 0.953 10 Q HN -0.662 7.413 8.270 -0.113 0.127 0.490 11 R N -0.127 120.322 120.500 -0.084 0.000 2.237 11 R HA -0.162 4.125 4.340 -0.088 0.000 0.219 11 R C 2.101 178.337 176.300 -0.106 0.000 1.080 11 R CA 1.542 57.587 56.100 -0.091 0.000 0.995 11 R CB -0.502 29.748 30.300 -0.084 0.000 0.875 11 R HN -0.641 7.509 8.270 -0.087 0.068 0.462 12 I N 0.955 121.470 120.570 -0.092 0.000 2.315 12 I HA -0.274 3.843 4.170 -0.089 0.000 0.248 12 I C 0.441 176.512 176.117 -0.078 0.000 1.117 12 I CA 3.165 64.415 61.300 -0.083 0.000 1.404 12 I CB 0.137 38.095 38.000 -0.071 0.000 1.071 12 I HN 0.603 8.631 8.210 -0.091 0.127 0.419 13 L N -2.966 118.217 121.223 -0.068 0.000 2.353 13 L HA -0.193 4.130 4.340 -0.028 0.000 0.220 13 L C 2.469 179.302 176.870 -0.062 0.000 1.133 13 L CA 2.131 56.944 54.840 -0.046 0.000 0.798 13 L CB -1.905 40.135 42.059 -0.032 0.000 0.922 13 L HN -0.427 7.650 8.230 -0.070 0.111 0.445 14 E N 0.214 120.337 120.200 -0.129 0.000 2.060 14 E HA -0.266 4.005 4.350 -0.132 0.000 0.189 14 E C 1.848 178.165 176.600 -0.470 0.000 0.974 14 E CA 2.694 58.939 56.400 -0.259 0.000 0.808 14 E CB 0.073 29.596 29.700 -0.295 0.000 0.768 14 E HN -0.596 7.509 8.360 -0.129 0.178 0.453 15 L N -1.355 119.669 121.223 -0.332 0.000 2.046 15 L HA -0.404 3.729 4.340 -0.345 0.000 0.208 15 L C 2.697 179.532 176.870 -0.058 0.000 1.077 15 L CA 3.710 58.414 54.840 -0.227 0.000 0.747 15 L CB -0.158 41.824 42.059 -0.129 0.000 0.896 15 L HN -0.780 7.308 8.230 -0.236 0.000 0.432 16 M N -2.029 117.546 119.600 -0.041 0.000 2.080 16 M HA -0.532 3.956 4.480 0.014 0.000 0.260 16 M C 2.391 178.723 176.300 0.054 0.000 1.068 16 M CA 4.499 59.805 55.300 0.010 0.000 1.109 16 M CB -0.312 32.290 32.600 0.003 0.000 1.342 16 M HN 0.424 8.675 8.290 -0.066 0.000 0.405 17 E N -2.386 117.861 120.200 0.078 0.000 2.338 17 E HA -0.248 4.153 4.350 0.085 0.000 0.197 17 E C 1.334 178.073 176.600 0.231 0.000 1.007 17 E CA 2.279 58.762 56.400 0.138 0.000 0.849 17 E CB -0.156 29.631 29.700 0.146 0.000 0.774 17 E HN -0.355 8.027 8.360 0.038 0.000 0.506 18 H N -1.825 117.244 119.070 -0.002 0.000 2.384 18 H HA -0.076 4.479 4.556 -0.002 0.000 0.300 18 H C 2.394 177.721 175.328 -0.001 0.000 1.057 18 H CA 1.745 57.791 56.048 -0.002 0.000 1.370 18 H CB 0.622 30.382 29.762 -0.004 0.000 1.417 18 H HN -0.429 7.803 8.280 0.242 0.193 0.527 19 V N -0.707 119.287 119.914 0.132 0.000 2.548 19 V HA -0.276 3.882 4.120 0.062 0.000 0.249 19 V C 1.367 177.489 176.094 0.046 0.000 1.055 19 V CA 3.898 66.238 62.300 0.068 0.000 1.065 19 V CB -0.538 31.314 31.823 0.048 0.000 0.681 19 V HN 0.401 8.566 8.190 0.128 0.102 0.462 20 Q N -1.363 118.467 119.800 0.051 0.000 2.515 20 Q HA -0.130 4.227 4.340 0.027 0.000 0.212 20 Q C 1.554 177.568 176.000 0.023 0.000 0.970 20 Q CA 2.061 57.885 55.803 0.034 0.000 0.941 20 Q CB -0.648 28.112 28.738 0.036 0.000 0.998 20 Q HN 0.180 8.377 8.270 0.069 0.114 0.518 21 K N -0.532 119.880 120.400 0.021 0.000 2.505 21 K HA -0.052 4.266 4.320 -0.003 0.000 0.192 21 K C 0.617 177.216 176.600 -0.001 0.000 1.025 21 K CA 0.674 56.961 56.287 -0.001 0.000 1.086 21 K CB -0.981 31.502 32.500 -0.027 0.000 0.840 21 K HN -0.469 7.591 8.250 0.034 0.210 0.514 22 T N -1.918 112.640 114.554 0.007 0.000 3.051 22 T HA -0.005 4.346 4.350 0.002 0.000 0.255 22 T C 1.376 176.079 174.700 0.004 0.000 1.085 22 T CA 1.179 63.283 62.100 0.006 0.000 1.109 22 T CB 0.757 69.631 68.868 0.010 0.000 0.921 22 T HN -0.527 7.624 8.240 0.014 0.098 0.488 23 G N 1.476 110.279 108.800 0.006 0.000 2.640 23 G HA2 -0.384 3.580 3.960 0.005 0.000 0.226 23 G HA3 -0.384 3.578 3.960 0.003 0.000 0.226 23 G C -0.511 174.393 174.900 0.007 0.000 1.222 23 G CA 0.978 46.081 45.100 0.005 0.000 0.729 23 G HN -0.487 7.808 8.290 0.008 0.000 0.516 24 E N 4.362 124.566 120.200 0.007 0.000 2.467 24 E HA 0.107 4.461 4.350 0.006 0.000 0.321 24 E C -0.727 175.878 176.600 0.009 0.000 1.388 24 E CA -0.418 55.986 56.400 0.007 0.000 1.508 24 E CB -0.920 28.784 29.700 0.006 0.000 1.250 24 E HN -0.499 7.773 8.360 0.006 0.091 0.500 25 V N 0.063 119.983 119.914 0.010 0.000 5.482 25 V HA 0.004 4.131 4.120 0.012 0.000 0.845 25 V C -2.091 174.011 176.094 0.013 0.000 2.392 25 V CA -0.286 62.022 62.300 0.012 0.000 4.191 25 V CB 0.683 32.515 31.823 0.015 0.000 0.611 25 V HN -0.085 8.051 8.190 0.010 0.060 0.649 26 N N 1.151 119.857 118.700 0.011 0.000 1.545 26 N HA -0.370 4.376 4.740 0.009 0.000 0.377 26 N C 0.861 176.378 175.510 0.013 0.000 1.173 26 N CA 1.342 54.398 53.050 0.011 0.000 0.786 26 N CB -0.263 38.229 38.487 0.010 0.000 0.999 26 N HN 0.121 8.506 8.380 0.009 0.000 0.543 27 N N 0.777 119.485 118.700 0.013 0.000 2.519 27 N HA -0.344 4.407 4.740 0.018 0.000 0.186 27 N C 1.164 176.683 175.510 0.016 0.000 1.062 27 N CA 2.716 55.775 53.050 0.016 0.000 0.910 27 N CB -0.740 37.756 38.487 0.015 0.000 0.958 27 N HN 0.383 8.770 8.380 0.012 0.000 0.445 28 A N 1.672 124.501 122.820 0.013 0.000 1.873 28 A HA -0.301 4.027 4.320 0.013 0.000 0.218 28 A C 1.750 179.343 177.584 0.015 0.000 1.193 28 A CA 2.952 54.997 52.037 0.013 0.000 0.629 28 A CB -0.542 18.465 19.000 0.011 0.000 0.826 28 A HN 0.071 8.167 8.150 0.012 0.061 0.447 29 K N -2.234 118.176 120.400 0.015 0.000 2.062 29 K HA -0.236 4.095 4.320 0.018 0.000 0.205 29 K C 1.977 178.590 176.600 0.022 0.000 1.051 29 K CA 2.291 58.588 56.287 0.018 0.000 0.941 29 K CB -0.373 32.136 32.500 0.016 0.000 0.719 29 K HN -0.706 7.552 8.250 0.014 0.000 0.440 30 L N 0.695 121.931 121.223 0.021 0.000 2.013 30 L HA -0.304 4.050 4.340 0.024 0.000 0.212 30 L C 2.152 179.037 176.870 0.025 0.000 1.073 30 L CA 2.698 57.552 54.840 0.023 0.000 0.753 30 L CB -1.169 40.904 42.059 0.023 0.000 0.890 30 L HN -0.653 7.588 8.230 0.019 0.000 0.432 31 A N -2.401 120.433 122.820 0.023 0.000 1.898 31 A HA -0.314 4.020 4.320 0.024 0.000 0.216 31 A C 2.281 179.881 177.584 0.028 0.000 1.181 31 A CA 3.025 55.076 52.037 0.024 0.000 0.620 31 A CB -0.618 18.394 19.000 0.020 0.000 0.819 31 A HN 0.933 8.954 8.150 0.021 0.141 0.442 32 S N -0.207 115.509 115.700 0.027 0.000 2.402 32 S HA -0.343 4.144 4.470 0.030 0.000 0.233 32 S C 2.200 176.826 174.600 0.042 0.000 1.030 32 S CA 3.650 61.868 58.200 0.031 0.000 1.003 32 S CB -0.148 63.067 63.200 0.025 0.000 0.813 32 S HN -0.324 7.815 8.310 0.024 0.186 0.477 33 L N 0.276 121.525 121.223 0.043 0.000 2.141 33 L HA -0.208 4.174 4.340 0.069 0.000 0.209 33 L C 0.970 177.879 176.870 0.066 0.000 1.094 33 L CA 2.933 57.808 54.840 0.058 0.000 0.763 33 L CB -0.261 41.827 42.059 0.048 0.000 0.908 33 L HN -0.127 8.001 8.230 0.036 0.123 0.437 34 Q N -1.038 118.790 119.800 0.047 0.000 2.119 34 Q HA -0.365 3.999 4.340 0.039 0.000 0.201 34 Q C 2.582 178.611 176.000 0.048 0.000 0.972 34 Q CA 3.227 59.054 55.803 0.040 0.000 0.847 34 Q CB -0.351 28.403 28.738 0.026 0.000 0.903 34 Q HN 0.132 8.272 8.270 0.038 0.153 0.433 35 Q N -1.403 118.426 119.800 0.049 0.000 2.170 35 Q HA -0.302 4.062 4.340 0.040 0.000 0.203 35 Q C 2.283 178.328 176.000 0.075 0.000 0.976 35 Q CA 2.471 58.306 55.803 0.052 0.000 0.858 35 Q CB -0.838 27.928 28.738 0.047 0.000 0.907 35 Q HN -0.131 8.073 8.270 0.045 0.092 0.433 36 V N -1.217 118.757 119.914 0.100 0.000 2.599 36 V HA -0.183 4.045 4.120 0.180 0.000 0.245 36 V C 2.489 178.693 176.094 0.183 0.000 1.046 36 V CA 2.058 64.440 62.300 0.138 0.000 1.065 36 V CB 0.216 32.128 31.823 0.148 0.000 0.703 36 V HN -0.794 7.336 8.190 0.093 0.117 0.464 37 L N -1.613 119.740 121.223 0.217 0.000 2.093 37 L HA -0.212 4.392 4.340 0.440 0.000 0.208 37 L C 1.201 178.136 176.870 0.108 0.000 1.085 37 L CA 2.362 57.335 54.840 0.222 0.000 0.755 37 L CB -0.175 41.934 42.059 0.084 0.000 0.904 37 L HN 0.324 8.451 8.230 0.146 0.190 0.435 38 Q N -4.290 115.541 119.800 0.052 0.000 2.320 38 Q HA -0.001 4.328 4.340 -0.018 0.000 0.201 38 Q C -0.245 175.740 176.000 -0.025 0.000 0.910 38 Q CA -0.433 55.371 55.803 0.002 0.000 0.946 38 Q CB 0.740 29.479 28.738 0.001 0.000 1.062 38 Q HN 0.136 8.303 8.270 0.056 0.138 0.503 39 S N 0.317 115.979 115.700 -0.064 0.000 2.560 39 S HA -0.202 4.233 4.470 -0.060 0.000 0.284 39 S C 1.456 175.891 174.600 -0.274 0.000 1.327 39 S CA 0.159 58.233 58.200 -0.210 0.000 1.055 39 S CB 1.603 64.494 63.200 -0.514 0.000 0.868 39 S HN -0.722 7.437 8.310 -0.007 0.147 0.506 40 E N 5.887 126.009 120.200 -0.130 0.000 2.158 40 E HA -0.286 4.022 4.350 -0.069 0.000 0.191 40 E C 1.450 178.014 176.600 -0.060 0.000 0.982 40 E CA 2.303 58.663 56.400 -0.066 0.000 0.823 40 E CB -0.480 29.224 29.700 0.007 0.000 0.766 40 E HN 0.487 8.825 8.360 -0.036 0.000 0.468 41 F N -1.894 118.067 119.950 0.017 0.000 2.192 41 F HA -0.274 4.257 4.527 0.008 0.000 0.301 41 F C 1.162 176.987 175.800 0.042 0.000 1.079 41 F CA 1.931 59.925 58.000 -0.008 0.000 1.303 41 F CB -0.700 38.248 39.000 -0.087 0.000 1.024 41 F HN -0.487 7.868 8.300 0.092 0.000 0.494 42 F N 0.990 120.419 119.950 -0.869 0.000 2.095 42 F HA -0.308 4.100 4.527 -0.200 0.000 0.298 42 F C 2.369 178.067 175.800 -0.169 0.000 1.104 42 F CA 2.754 60.440 58.000 -0.523 0.000 1.232 42 F CB -0.756 37.824 39.000 -0.699 0.000 0.987 42 F HN -0.561 6.908 8.300 -1.356 0.018 0.475 43 G N -2.451 106.379 108.800 0.051 0.000 2.408 43 G HA2 -0.293 3.675 3.960 0.014 0.000 0.215 43 G HA3 -0.293 3.667 3.960 0.000 0.000 0.215 43 G C 0.515 175.456 174.900 0.067 0.000 1.156 43 G CA 1.196 46.314 45.100 0.030 0.000 0.793 43 G HN -0.268 7.926 8.290 -0.016 0.087 0.535 44 A N 2.480 125.352 122.820 0.086 0.000 1.902 44 A HA -0.294 4.072 4.320 0.076 0.000 0.217 44 A C 2.028 179.689 177.584 0.129 0.000 1.181 44 A CA 2.754 54.851 52.037 0.100 0.000 0.623 44 A CB -0.310 18.755 19.000 0.108 0.000 0.818 44 A HN 0.051 8.178 8.150 0.078 0.070 0.443 45 V N -1.037 118.985 119.914 0.181 0.000 2.407 45 V HA -0.327 3.895 4.120 0.170 0.000 0.245 45 V C 1.559 177.769 176.094 0.194 0.000 1.041 45 V CA 3.373 65.791 62.300 0.197 0.000 1.040 45 V CB -0.541 31.427 31.823 0.243 0.000 0.671 45 V HN 0.472 8.672 8.190 0.223 0.124 0.455 46 R N -0.167 120.430 120.500 0.160 0.000 2.159 46 R HA -0.392 3.999 4.340 0.085 0.000 0.237 46 R C 1.944 178.329 176.300 0.142 0.000 1.131 46 R CA 3.338 59.505 56.100 0.112 0.000 0.982 46 R CB -0.524 29.798 30.300 0.037 0.000 0.868 46 R HN 0.214 8.464 8.270 0.172 0.124 0.453 47 E N -1.340 118.931 120.200 0.117 0.000 2.072 47 E HA -0.236 4.162 4.350 0.080 0.000 0.191 47 E C 2.365 179.039 176.600 0.123 0.000 0.985 47 E CA 3.268 59.727 56.400 0.098 0.000 0.801 47 E CB -0.467 29.276 29.700 0.073 0.000 0.750 47 E HN -0.244 8.059 8.360 0.111 0.123 0.452 48 V N 0.673 120.676 119.914 0.148 0.000 2.358 48 V HA -0.500 3.683 4.120 0.104 0.000 0.246 48 V C 1.505 177.708 176.094 0.181 0.000 1.047 48 V CA 3.993 66.378 62.300 0.143 0.000 1.035 48 V CB -0.169 31.736 31.823 0.137 0.000 0.658 48 V HN -0.558 7.628 8.190 0.155 0.097 0.452 49 Y N -0.176 120.176 120.300 0.085 0.000 2.114 49 Y HA -0.589 4.031 4.550 0.117 0.000 0.282 49 Y C 1.971 177.945 175.900 0.124 0.000 1.165 49 Y CA 4.437 62.601 58.100 0.106 0.000 1.148 49 Y CB -0.201 38.316 38.460 0.095 0.000 0.972 49 Y HN -0.026 8.489 8.280 0.392 0.000 0.504 50 E N -2.101 118.241 120.200 0.236 0.000 2.106 50 E HA -0.279 4.153 4.350 0.137 0.000 0.192 50 E C 1.974 178.652 176.600 0.129 0.000 0.984 50 E CA 2.815 59.302 56.400 0.144 0.000 0.806 50 E CB -0.197 29.554 29.700 0.085 0.000 0.750 50 E HN -0.490 8.015 8.360 0.242 0.000 0.458 51 T N 0.422 115.039 114.554 0.106 0.000 2.708 51 T HA -0.299 4.092 4.350 0.068 0.000 0.266 51 T C 1.785 176.523 174.700 0.063 0.000 1.037 51 T CA 3.017 65.162 62.100 0.075 0.000 1.146 51 T CB 0.409 69.315 68.868 0.064 0.000 0.865 51 T HN -0.472 7.747 8.240 0.115 0.089 0.435 52 V N 0.292 120.235 119.914 0.050 0.000 2.358 52 V HA -0.251 3.865 4.120 -0.006 0.000 0.246 52 V C 0.060 176.155 176.094 0.003 0.000 1.047 52 V CA 1.901 64.200 62.300 -0.000 0.000 1.035 52 V CB 0.369 32.161 31.823 -0.051 0.000 0.658 52 V HN 0.034 8.154 8.190 0.059 0.106 0.452 53 Y N 0.000 120.249 120.300 -0.085 0.000 0.000 53 Y HA 0.000 4.499 4.550 -0.085 0.000 0.000 53 Y CA 0.000 58.058 58.100 -0.070 0.000 0.000 53 Y CB 0.000 38.423 38.460 -0.062 0.000 0.000 53 Y HN 0.000 8.204 8.280 0.166 0.175 0.000