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 1z0r_2_B DATA FIRST_RESID 1 DATA SEQUENCE MKSTGIVRKV DELGRVVIPI ELRRTLGIAE KDALEIYVDD EKIILKKYKP DATA SEQUENCE NMT 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 M HA 0.000 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N -0.908 119.496 120.400 0.007 0.000 3.747 2 K HA 0.179 4.505 4.320 0.009 0.000 0.286 2 K C -1.143 175.463 176.600 0.009 0.000 1.421 2 K CA -0.336 55.956 56.287 0.008 0.000 1.450 2 K CB 1.304 33.809 32.500 0.007 0.000 2.881 2 K HN -0.411 7.843 8.250 0.007 0.000 0.779 3 S N 0.808 116.513 115.700 0.009 0.000 2.523 3 S HA 0.088 4.565 4.470 0.011 0.000 0.275 3 S C 0.460 175.065 174.600 0.008 0.000 1.281 3 S CA 0.316 58.522 58.200 0.009 0.000 1.050 3 S CB 0.601 63.807 63.200 0.009 0.000 0.937 3 S HN -0.033 8.281 8.310 0.008 0.000 0.492 4 T N 2.207 116.766 114.554 0.008 0.000 3.010 4 T HA -0.000 4.354 4.350 0.006 0.000 0.252 4 T C 0.781 175.484 174.700 0.006 0.000 1.047 4 T CA -0.122 61.982 62.100 0.007 0.000 1.140 4 T CB 0.132 69.004 68.868 0.007 0.000 0.885 4 T HN 0.408 8.653 8.240 0.009 0.000 0.464 5 G N 3.039 111.844 108.800 0.007 0.000 2.246 5 G HA2 -0.301 3.663 3.960 0.007 0.000 0.273 5 G HA3 -0.301 3.662 3.960 0.006 0.000 0.273 5 G C -1.345 173.558 174.900 0.006 0.000 1.055 5 G CA 0.151 45.255 45.100 0.006 0.000 0.851 5 G HN -0.124 8.171 8.290 0.008 0.000 0.500 6 I N 1.981 122.555 120.570 0.006 0.000 2.362 6 I HA 0.150 4.323 4.170 0.005 0.000 0.289 6 I C -0.458 175.663 176.117 0.005 0.000 0.994 6 I CA -1.251 60.053 61.300 0.005 0.000 1.158 6 I CB 1.908 39.911 38.000 0.005 0.000 1.315 6 I HN -0.451 7.763 8.210 0.007 0.000 0.451 7 V N 5.763 125.679 119.914 0.004 0.000 2.644 7 V HA 0.257 4.380 4.120 0.005 0.000 0.295 7 V C -0.870 175.226 176.094 0.003 0.000 1.053 7 V CA -0.184 62.118 62.300 0.004 0.000 0.987 7 V CB 0.852 32.677 31.823 0.004 0.000 1.006 7 V HN 0.080 8.272 8.190 0.004 0.000 0.472 8 R N 3.847 124.348 120.500 0.003 0.000 2.771 8 R HA 0.241 4.582 4.340 0.002 0.000 0.274 8 R C -1.057 175.244 176.300 0.001 0.000 0.987 8 R CA -1.265 54.836 56.100 0.002 0.000 0.908 8 R CB 1.865 32.166 30.300 0.002 0.000 1.213 8 R HN 0.138 8.410 8.270 0.003 0.000 0.468 9 K N 1.689 122.089 120.400 0.000 0.000 2.237 9 K HA 0.114 4.434 4.320 0.000 0.000 0.270 9 K C 0.295 176.894 176.600 -0.001 0.000 1.015 9 K CA -0.601 55.686 56.287 -0.000 0.000 0.949 9 K CB 1.027 33.526 32.500 -0.001 0.000 0.976 9 K HN 0.217 8.467 8.250 0.000 0.000 0.472 10 V N 1.845 121.758 119.914 -0.002 0.000 3.499 10 V HA -0.177 3.941 4.120 -0.003 0.000 0.308 10 V C -0.805 175.286 176.094 -0.004 0.000 1.319 10 V CA -0.606 61.692 62.300 -0.003 0.000 1.194 10 V CB -0.660 31.161 31.823 -0.003 0.000 1.072 10 V HN 0.315 8.504 8.190 -0.001 0.000 0.426 11 D N -1.568 118.830 120.400 -0.004 0.000 3.555 11 D HA -0.328 4.309 4.640 -0.003 0.000 0.215 11 D C -0.341 175.957 176.300 -0.004 0.000 1.480 11 D CA 2.016 56.013 54.000 -0.004 0.000 1.126 11 D CB -0.237 40.560 40.800 -0.005 0.000 0.676 11 D HN -0.285 7.985 8.370 -0.003 0.099 0.824 12 E N -0.893 119.304 120.200 -0.005 0.000 2.406 12 E HA 0.077 4.424 4.350 -0.004 0.000 0.204 12 E C 0.432 177.028 176.600 -0.006 0.000 0.820 12 E CA 0.554 56.951 56.400 -0.005 0.000 1.136 12 E CB 0.753 30.451 29.700 -0.004 0.000 1.129 12 E HN 0.204 8.561 8.360 -0.005 0.000 0.530 13 L N -1.016 120.203 121.223 -0.007 0.000 2.478 13 L HA 0.036 4.371 4.340 -0.008 0.000 0.223 13 L C 1.234 178.099 176.870 -0.010 0.000 1.140 13 L CA 0.100 54.935 54.840 -0.008 0.000 0.842 13 L CB -0.184 41.869 42.059 -0.009 0.000 0.953 13 L HN -0.063 8.497 8.230 -0.007 -0.334 0.452 14 G N -2.852 105.942 108.800 -0.009 0.000 2.168 14 G HA2 -0.312 3.690 3.960 -0.008 0.000 0.197 14 G HA3 -0.312 3.642 3.960 -0.011 0.000 0.197 14 G C -1.687 173.206 174.900 -0.012 0.000 0.997 14 G CA -0.209 44.885 45.100 -0.010 0.000 0.658 14 G HN -0.441 7.802 8.290 -0.008 0.042 0.513 15 R N -0.936 119.558 120.500 -0.011 0.000 2.229 15 R HA 0.210 4.542 4.340 -0.014 0.000 0.332 15 R C -1.278 175.016 176.300 -0.009 0.000 0.989 15 R CA -1.157 54.936 56.100 -0.012 0.000 0.842 15 R CB 1.002 31.294 30.300 -0.013 0.000 1.119 15 R HN -0.522 7.690 8.270 -0.010 0.052 0.456 16 V N 5.174 125.083 119.914 -0.008 0.000 2.488 16 V HA -0.026 4.271 4.120 -0.004 -0.179 0.277 16 V C -0.153 175.938 176.094 -0.004 0.000 1.046 16 V CA -1.353 60.944 62.300 -0.005 0.000 0.986 16 V CB 1.224 33.045 31.823 -0.004 0.000 0.989 16 V HN 0.388 8.572 8.190 -0.010 0.000 0.475 17 V N 10.460 130.372 119.914 -0.003 0.000 2.302 17 V HA -0.158 3.960 4.120 -0.003 0.000 0.244 17 V C -0.879 175.214 176.094 -0.000 0.000 1.160 17 V CA -0.286 62.013 62.300 -0.002 0.000 1.127 17 V CB -2.544 29.278 31.823 -0.002 0.000 1.253 17 V HN -0.191 7.998 8.190 -0.002 0.000 0.496 18 I N 7.949 128.519 120.570 -0.000 0.000 2.517 18 I HA 0.053 4.224 4.170 0.003 0.000 0.285 18 I C -2.034 174.085 176.117 0.003 0.000 1.106 18 I CA -2.599 58.702 61.300 0.002 0.000 1.402 18 I CB 1.338 39.339 38.000 0.002 0.000 1.399 18 I HN -0.336 7.852 8.210 -0.002 0.022 0.535 19 P HA 0.081 4.502 4.420 0.003 0.000 0.265 19 P C 0.058 177.360 177.300 0.005 0.000 1.187 19 P CA -0.344 62.758 63.100 0.004 0.000 0.766 19 P CB 0.523 32.226 31.700 0.004 0.000 0.820 20 I N 0.679 121.252 120.570 0.004 0.000 2.423 20 I HA -0.443 3.730 4.170 0.005 0.000 0.254 20 I C 1.266 177.387 176.117 0.006 0.000 1.151 20 I CA 2.941 64.244 61.300 0.005 0.000 1.421 20 I CB -0.189 37.814 38.000 0.004 0.000 1.079 20 I HN 0.197 8.409 8.210 0.003 0.000 0.431 21 E N -0.527 119.676 120.200 0.005 0.000 2.047 21 E HA -0.315 4.038 4.350 0.006 0.000 0.191 21 E C 2.251 178.855 176.600 0.007 0.000 0.987 21 E CA 2.852 59.255 56.400 0.006 0.000 0.799 21 E CB -0.828 28.876 29.700 0.005 0.000 0.752 21 E HN 0.212 8.528 8.360 0.005 0.047 0.449 22 L N -2.194 119.034 121.223 0.008 0.000 2.027 22 L HA -0.213 4.133 4.340 0.010 0.000 0.206 22 L C 2.197 179.074 176.870 0.012 0.000 1.074 22 L CA 3.384 58.230 54.840 0.010 0.000 0.745 22 L CB -0.068 41.998 42.059 0.011 0.000 0.898 22 L HN -0.731 7.504 8.230 0.007 0.000 0.433 23 R N -2.531 117.975 120.500 0.011 0.000 2.237 23 R HA -0.251 4.098 4.340 0.015 0.000 0.219 23 R C 2.309 178.616 176.300 0.011 0.000 1.080 23 R CA 2.125 58.232 56.100 0.012 0.000 0.995 23 R CB -1.120 29.186 30.300 0.011 0.000 0.875 23 R HN -0.351 7.925 8.270 0.009 0.000 0.462 24 R N -1.387 119.119 120.500 0.010 0.000 2.200 24 R HA -0.076 4.269 4.340 0.009 0.000 0.208 24 R C 0.739 177.045 176.300 0.009 0.000 1.033 24 R CA 2.283 58.388 56.100 0.009 0.000 1.000 24 R CB -0.852 29.452 30.300 0.007 0.000 0.906 24 R HN -0.017 8.100 8.270 0.009 0.158 0.462 25 T N 1.461 116.021 114.554 0.010 0.000 2.812 25 T HA -0.211 4.145 4.350 0.009 0.000 0.264 25 T C 1.146 175.853 174.700 0.012 0.000 1.042 25 T CA 3.248 65.354 62.100 0.010 0.000 1.140 25 T CB 0.169 69.044 68.868 0.011 0.000 0.870 25 T HN -0.148 7.919 8.240 0.010 0.180 0.445 26 L N -3.678 117.554 121.223 0.015 0.000 2.446 26 L HA 0.154 4.504 4.340 0.017 0.000 0.219 26 L C 0.586 177.465 176.870 0.016 0.000 1.116 26 L CA -0.768 54.082 54.840 0.017 0.000 0.844 26 L CB -0.145 41.928 42.059 0.023 0.000 0.970 26 L HN -0.361 7.877 8.230 0.015 0.000 0.457 27 G N -1.825 106.983 108.800 0.014 0.000 2.157 27 G HA2 -0.408 3.559 3.960 0.011 0.000 0.248 27 G HA3 -0.408 3.559 3.960 0.012 0.000 0.248 27 G C 0.060 174.969 174.900 0.015 0.000 0.979 27 G CA 0.846 45.954 45.100 0.013 0.000 0.650 27 G HN -0.460 7.703 8.290 0.013 0.135 0.529 28 I N -3.772 116.809 120.570 0.018 0.000 3.128 28 I HA 0.402 4.586 4.170 0.024 0.000 0.196 28 I C -1.692 174.435 176.117 0.017 0.000 1.391 28 I CA -1.014 60.299 61.300 0.022 0.000 0.639 28 I CB 0.727 38.743 38.000 0.027 0.000 1.842 28 I HN -0.644 7.511 8.210 0.018 0.066 0.971 29 A N -2.104 120.726 122.820 0.016 0.000 1.905 29 A HA 0.205 4.530 4.320 0.010 0.000 0.173 29 A C -0.967 176.621 177.584 0.008 0.000 1.379 29 A CA 1.068 53.111 52.037 0.011 0.000 2.322 29 A CB 1.295 20.302 19.000 0.011 0.000 2.641 29 A HN 0.034 8.559 8.150 0.018 -0.364 1.109 30 E N -5.807 114.396 120.200 0.006 0.000 2.662 30 E HA -0.003 4.347 4.350 -0.000 0.000 0.205 30 E C 0.055 176.653 176.600 -0.002 0.000 1.003 30 E CA 0.234 56.634 56.400 0.001 0.000 1.685 30 E CB 0.338 30.037 29.700 -0.000 0.000 2.386 30 E HN -0.085 8.280 8.360 0.007 0.000 1.092 31 K N 0.133 120.534 120.400 0.001 0.000 2.486 31 K HA 0.020 4.336 4.320 -0.006 0.000 0.194 31 K C -0.219 176.383 176.600 0.004 0.000 1.033 31 K CA 0.375 56.662 56.287 -0.001 0.000 1.004 31 K CB -0.257 32.245 32.500 0.003 0.000 0.798 31 K HN 0.073 8.325 8.250 0.003 0.000 0.495 32 D N -1.434 118.972 120.400 0.011 0.000 2.377 32 D HA -0.084 4.579 4.640 0.038 0.000 0.245 32 D C -1.593 174.715 176.300 0.012 0.000 1.196 32 D CA -0.655 53.361 54.000 0.026 0.000 0.962 32 D CB 0.676 41.497 40.800 0.033 0.000 1.127 32 D HN -0.492 7.900 8.370 0.009 -0.016 0.471 33 A N -0.830 122.011 122.820 0.035 0.000 2.365 33 A HA 0.330 4.625 4.320 -0.041 0.000 0.318 33 A C -1.677 175.937 177.584 0.050 0.000 1.091 33 A CA -0.905 51.127 52.037 -0.009 0.000 0.763 33 A CB 2.414 21.332 19.000 -0.137 0.000 1.248 33 A HN 0.183 8.385 8.150 0.086 0.000 0.442 34 L N 2.169 123.393 121.223 0.000 0.000 2.333 34 L HA 0.162 4.533 4.340 0.051 0.000 0.280 34 L C -1.003 175.840 176.870 -0.046 0.000 1.004 34 L CA -0.817 54.027 54.840 0.006 0.000 0.820 34 L CB 2.502 44.554 42.059 -0.011 0.000 1.247 34 L HN 0.408 8.613 8.230 -0.041 0.000 0.416 35 E N 5.507 125.677 120.200 -0.049 0.000 1.996 35 E HA 0.116 4.358 4.350 -0.181 0.000 0.280 35 E C -1.166 175.122 176.600 -0.520 0.000 1.092 35 E CA -1.149 55.123 56.400 -0.213 0.000 0.862 35 E CB 0.943 30.577 29.700 -0.110 0.000 1.066 35 E HN 0.795 9.062 8.360 0.015 0.102 0.396 36 I N 6.769 127.083 120.570 -0.427 0.000 2.365 36 I HA 0.393 4.618 4.170 -0.272 -0.218 0.291 36 I C 0.135 175.974 176.117 -0.463 0.000 1.004 36 I CA -0.065 61.023 61.300 -0.352 0.000 1.311 36 I CB 0.846 38.758 38.000 -0.148 0.000 1.401 36 I HN 0.033 8.065 8.210 -0.297 0.000 0.491 37 Y N 5.557 125.868 120.300 0.018 0.000 2.753 37 Y HA 0.368 4.927 4.550 0.015 0.000 0.324 37 Y C -1.279 174.627 175.900 0.011 0.000 1.147 37 Y CA -1.953 56.156 58.100 0.015 0.000 1.173 37 Y CB 3.277 41.746 38.460 0.015 0.000 1.361 37 Y HN 0.826 8.975 8.280 -0.006 0.128 0.545 38 V N -1.220 118.811 119.914 0.196 0.000 2.777 38 V HA 0.574 4.963 4.120 0.098 -0.210 0.306 38 V C -1.471 174.669 176.094 0.076 0.000 1.112 38 V CA -0.668 61.695 62.300 0.105 0.000 0.917 38 V CB 4.174 36.036 31.823 0.065 0.000 1.018 38 V HN 0.174 8.501 8.190 0.229 0.000 0.426 39 D N 7.696 128.127 120.400 0.052 0.000 2.477 39 D HA 0.250 4.905 4.640 0.024 0.000 0.239 39 D C -0.436 175.877 176.300 0.021 0.000 1.102 39 D CA -0.517 53.499 54.000 0.028 0.000 0.901 39 D CB 0.251 41.060 40.800 0.014 0.000 1.026 39 D HN 0.668 8.966 8.370 0.053 0.104 0.515 40 D N 2.328 122.740 120.400 0.020 0.000 2.758 40 D HA -0.363 4.285 4.640 0.014 0.000 0.191 40 D C -0.833 175.475 176.300 0.014 0.000 1.036 40 D CA 2.343 56.351 54.000 0.014 0.000 1.030 40 D CB -0.163 40.642 40.800 0.009 0.000 1.109 40 D HN 0.133 8.517 8.370 0.024 0.000 0.430 41 E N -7.911 112.299 120.200 0.017 0.000 1.837 41 E HA -0.108 4.250 4.350 0.014 0.000 0.194 41 E C -1.564 175.047 176.600 0.018 0.000 0.926 41 E CA 0.125 56.535 56.400 0.015 0.000 1.221 41 E CB 0.965 30.672 29.700 0.012 0.000 3.585 41 E HN 0.130 8.381 8.360 0.022 0.123 0.813 42 K N -0.902 119.512 120.400 0.024 0.000 2.482 42 K HA 0.348 4.682 4.320 0.023 0.000 0.257 42 K C -2.109 174.514 176.600 0.039 0.000 0.969 42 K CA -1.224 55.079 56.287 0.027 0.000 0.842 42 K CB 2.915 35.429 32.500 0.024 0.000 1.359 42 K HN -0.404 7.740 8.250 0.026 0.122 0.441 43 I N 0.528 121.121 120.570 0.038 0.000 2.396 43 I HA 0.286 4.639 4.170 0.056 -0.149 0.292 43 I C -0.170 175.986 176.117 0.064 0.000 0.999 43 I CA -0.869 60.459 61.300 0.047 0.000 1.310 43 I CB 1.088 39.104 38.000 0.028 0.000 1.404 43 I HN 0.305 8.532 8.210 0.030 0.000 0.496 44 I N 6.102 126.734 120.570 0.102 0.000 2.466 44 I HA 0.274 4.506 4.170 0.103 0.000 0.279 44 I C -1.728 174.474 176.117 0.142 0.000 1.033 44 I CA -2.004 59.384 61.300 0.146 0.000 1.123 44 I CB 0.077 38.215 38.000 0.230 0.000 1.237 44 I HN 1.045 9.210 8.210 0.108 0.110 0.460 45 L N 8.388 129.660 121.223 0.080 0.000 2.268 45 L HA 0.117 4.450 4.340 -0.012 0.000 0.289 45 L C -0.988 175.928 176.870 0.078 0.000 1.064 45 L CA -0.377 54.487 54.840 0.039 0.000 0.824 45 L CB -0.407 41.663 42.059 0.018 0.000 1.202 45 L HN 0.503 8.775 8.230 0.070 0.000 0.433 46 K N 5.527 125.985 120.400 0.096 0.000 2.274 46 K HA 0.329 4.717 4.320 0.112 0.000 0.262 46 K C -1.221 175.432 176.600 0.088 0.000 0.961 46 K CA -1.844 54.527 56.287 0.140 0.000 0.833 46 K CB 3.016 35.705 32.500 0.315 0.000 1.102 46 K HN 0.382 8.644 8.250 0.020 0.000 0.436 47 K N 6.832 127.277 120.400 0.075 0.000 2.550 47 K HA -0.338 4.027 4.320 0.075 0.000 0.280 47 K C -0.397 176.265 176.600 0.103 0.000 0.987 47 K CA 1.331 57.664 56.287 0.076 0.000 1.048 47 K CB -0.231 32.301 32.500 0.054 0.000 0.879 47 K HN 0.418 8.710 8.250 0.069 0.000 0.491 48 Y N 6.466 126.762 120.300 -0.007 0.000 2.597 48 Y HA -0.322 4.222 4.550 -0.010 0.000 0.336 48 Y C 0.432 176.338 175.900 0.010 0.000 1.216 48 Y CA 1.510 59.606 58.100 -0.007 0.000 1.463 48 Y CB 0.579 39.028 38.460 -0.019 0.000 1.303 48 Y HN 0.301 8.608 8.280 0.214 0.101 0.576 49 K N 7.038 127.019 120.400 -0.697 0.000 2.402 49 K HA 0.068 4.222 4.320 -0.277 0.000 0.285 49 K C -1.044 175.160 176.600 -0.660 0.000 1.054 49 K CA -1.854 54.103 56.287 -0.550 0.000 1.001 49 K CB -0.358 31.888 32.500 -0.423 0.000 0.946 49 K HN 0.367 8.178 8.250 -0.732 0.000 0.473 50 P HA 0.024 4.388 4.420 -0.092 0.000 0.255 50 P C -1.401 175.836 177.300 -0.105 0.000 1.427 50 P CA -0.253 62.765 63.100 -0.137 0.000 0.863 50 P CB 0.071 31.742 31.700 -0.049 0.000 1.444 51 N N 0.969 119.574 118.700 -0.159 0.000 2.549 51 N HA -0.039 4.665 4.740 -0.059 0.000 0.267 51 N C -1.203 174.279 175.510 -0.046 0.000 1.182 51 N CA 0.122 53.118 53.050 -0.089 0.000 1.019 51 N CB -0.608 37.823 38.487 -0.094 0.000 1.380 51 N HN -0.107 7.977 8.380 -0.264 0.138 0.505 52 M N 3.627 123.220 119.600 -0.011 0.000 2.149 52 M HA 0.471 4.963 4.480 0.021 0.000 0.273 52 M C -1.538 174.770 176.300 0.014 0.000 0.972 52 M CA -0.628 54.684 55.300 0.020 0.000 0.984 52 M CB 1.061 33.694 32.600 0.056 0.000 1.699 52 M HN -0.204 8.049 8.290 -0.014 0.028 0.462 53 T N 0.000 114.561 114.554 0.011 0.000 0.000 53 T HA 0.000 4.355 4.350 0.008 0.000 0.000 53 T CA 0.000 62.105 62.100 0.008 0.000 0.000 53 T CB 0.000 68.870 68.868 0.003 0.000 0.000 53 T HN 0.000 8.247 8.240 0.012 0.000 0.000