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_A 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 -0.082 120.323 120.400 0.007 0.000 1.730 2 K HA 0.244 4.569 4.320 0.009 0.000 0.299 2 K C -1.597 175.008 176.600 0.009 0.000 0.885 2 K CA -0.484 55.808 56.287 0.008 0.000 0.489 2 K CB 1.871 34.375 32.500 0.007 0.000 3.192 2 K HN -0.381 7.873 8.250 0.007 0.000 1.133 3 S N 1.504 117.209 115.700 0.009 0.000 2.525 3 S HA -0.028 4.449 4.470 0.011 0.000 0.285 3 S C 0.412 175.017 174.600 0.008 0.000 1.283 3 S CA 0.870 59.075 58.200 0.009 0.000 1.072 3 S CB 0.300 63.506 63.200 0.009 0.000 0.867 3 S HN -0.031 8.285 8.310 0.009 0.000 0.492 4 T N 3.231 117.790 114.554 0.008 0.000 3.039 4 T HA -0.047 4.307 4.350 0.006 0.000 0.250 4 T C 0.836 175.539 174.700 0.006 0.000 1.052 4 T CA -0.250 61.854 62.100 0.007 0.000 1.125 4 T CB 0.453 69.325 68.868 0.007 0.000 0.908 4 T HN 0.110 8.355 8.240 0.009 0.000 0.473 5 G N 2.449 111.253 108.800 0.007 0.000 2.221 5 G HA2 -0.282 3.683 3.960 0.007 0.000 0.265 5 G HA3 -0.282 3.682 3.960 0.006 0.000 0.265 5 G C -0.969 173.934 174.900 0.006 0.000 1.041 5 G CA 0.190 45.294 45.100 0.007 0.000 0.807 5 G HN -0.117 8.178 8.290 0.008 0.000 0.502 6 I N 1.607 122.180 120.570 0.006 0.000 2.321 6 I HA 0.119 4.292 4.170 0.005 0.000 0.291 6 I C -0.199 175.921 176.117 0.005 0.000 0.998 6 I CA -1.134 60.169 61.300 0.005 0.000 1.227 6 I CB 1.582 39.586 38.000 0.005 0.000 1.368 6 I HN -0.506 7.708 8.210 0.007 0.000 0.466 7 V N 5.352 125.269 119.914 0.004 0.000 2.644 7 V HA 0.312 4.435 4.120 0.005 0.000 0.295 7 V C -0.711 175.385 176.094 0.003 0.000 1.053 7 V CA -0.347 61.955 62.300 0.004 0.000 0.987 7 V CB 1.082 32.908 31.823 0.004 0.000 1.006 7 V HN 0.138 8.330 8.190 0.004 0.000 0.472 8 R N 3.568 124.069 120.500 0.003 0.000 2.771 8 R HA 0.246 4.587 4.340 0.002 0.000 0.274 8 R C -1.079 175.222 176.300 0.001 0.000 0.987 8 R CA -1.344 54.757 56.100 0.002 0.000 0.908 8 R CB 2.089 32.390 30.300 0.002 0.000 1.213 8 R HN 0.173 8.445 8.270 0.003 0.000 0.468 9 K N 1.506 121.906 120.400 0.001 0.000 2.154 9 K HA 0.117 4.437 4.320 0.000 0.000 0.264 9 K C 0.246 176.846 176.600 -0.001 0.000 1.008 9 K CA -0.635 55.652 56.287 -0.000 0.000 0.937 9 K CB 1.067 33.566 32.500 -0.000 0.000 1.002 9 K HN 0.210 8.460 8.250 0.000 0.000 0.469 10 V N 1.801 121.715 119.914 -0.002 0.000 3.499 10 V HA -0.137 3.981 4.120 -0.003 0.000 0.308 10 V C -0.728 175.364 176.094 -0.004 0.000 1.319 10 V CA -0.489 61.810 62.300 -0.003 0.000 1.194 10 V CB -0.170 31.651 31.823 -0.003 0.000 1.072 10 V HN 0.200 8.389 8.190 -0.001 0.000 0.426 11 D N -1.388 119.010 120.400 -0.003 0.000 3.455 11 D HA -0.339 4.299 4.640 -0.003 0.000 0.216 11 D C -0.286 176.012 176.300 -0.004 0.000 1.510 11 D CA 2.067 56.065 54.000 -0.004 0.000 1.128 11 D CB -0.216 40.581 40.800 -0.005 0.000 0.680 11 D HN -0.283 7.990 8.370 -0.002 0.095 0.828 12 E N -0.885 119.312 120.200 -0.004 0.000 2.406 12 E HA 0.067 4.414 4.350 -0.004 0.000 0.204 12 E C 0.465 177.062 176.600 -0.006 0.000 0.820 12 E CA 0.541 56.938 56.400 -0.004 0.000 1.136 12 E CB 0.744 30.442 29.700 -0.004 0.000 1.129 12 E HN 0.182 8.539 8.360 -0.005 0.000 0.530 13 L N -1.040 120.179 121.223 -0.006 0.000 2.465 13 L HA 0.014 4.349 4.340 -0.008 0.000 0.224 13 L C 1.296 178.161 176.870 -0.009 0.000 1.145 13 L CA 0.245 55.080 54.840 -0.008 0.000 0.834 13 L CB -0.177 41.877 42.059 -0.009 0.000 0.944 13 L HN -0.027 8.532 8.230 -0.006 -0.333 0.451 14 G N -2.674 106.121 108.800 -0.008 0.000 2.148 14 G HA2 -0.333 3.674 3.960 -0.008 0.000 0.203 14 G HA3 -0.333 3.620 3.960 -0.010 0.000 0.203 14 G C -1.690 173.203 174.900 -0.011 0.000 0.993 14 G CA -0.159 44.935 45.100 -0.009 0.000 0.661 14 G HN -0.460 7.780 8.290 -0.007 0.046 0.518 15 R N -1.112 119.382 120.500 -0.010 0.000 2.229 15 R HA 0.227 4.559 4.340 -0.013 0.000 0.332 15 R C -1.343 174.952 176.300 -0.008 0.000 0.989 15 R CA -1.270 54.823 56.100 -0.011 0.000 0.842 15 R CB 1.103 31.396 30.300 -0.012 0.000 1.119 15 R HN -0.526 7.693 8.270 -0.009 0.046 0.456 16 V N 5.116 125.026 119.914 -0.008 0.000 2.488 16 V HA -0.016 4.294 4.120 -0.004 -0.192 0.277 16 V C -0.100 175.992 176.094 -0.004 0.000 1.046 16 V CA -1.405 60.892 62.300 -0.005 0.000 0.986 16 V CB 1.239 33.060 31.823 -0.003 0.000 0.989 16 V HN 0.394 8.578 8.190 -0.009 0.000 0.475 17 V N 10.289 130.202 119.914 -0.003 0.000 2.242 17 V HA -0.170 3.948 4.120 -0.003 0.000 0.242 17 V C -0.849 175.245 176.094 -0.000 0.000 1.240 17 V CA -0.263 62.036 62.300 -0.002 0.000 1.211 17 V CB -2.480 29.342 31.823 -0.001 0.000 1.338 17 V HN -0.192 7.996 8.190 -0.002 0.000 0.499 18 I N 7.695 128.265 120.570 -0.000 0.000 2.587 18 I HA 0.082 4.254 4.170 0.003 0.000 0.284 18 I C -1.993 174.126 176.117 0.003 0.000 1.134 18 I CA -2.586 58.715 61.300 0.002 0.000 1.410 18 I CB 1.307 39.308 38.000 0.002 0.000 1.392 18 I HN -0.376 7.811 8.210 -0.002 0.022 0.545 19 P HA 0.098 4.520 4.420 0.003 0.000 0.265 19 P C 0.047 177.349 177.300 0.005 0.000 1.187 19 P CA -0.397 62.706 63.100 0.004 0.000 0.766 19 P CB 0.534 32.237 31.700 0.004 0.000 0.820 20 I N 0.610 121.182 120.570 0.004 0.000 2.423 20 I HA -0.435 3.738 4.170 0.005 0.000 0.254 20 I C 1.248 177.368 176.117 0.006 0.000 1.151 20 I CA 2.976 64.279 61.300 0.005 0.000 1.421 20 I CB -0.213 37.789 38.000 0.004 0.000 1.079 20 I HN 0.188 8.399 8.210 0.003 0.000 0.431 21 E N -0.425 119.779 120.200 0.005 0.000 2.072 21 E HA -0.304 4.049 4.350 0.006 0.000 0.191 21 E C 2.319 178.923 176.600 0.007 0.000 0.985 21 E CA 2.765 59.169 56.400 0.006 0.000 0.801 21 E CB -0.909 28.794 29.700 0.005 0.000 0.750 21 E HN 0.225 8.546 8.360 0.005 0.042 0.452 22 L N -1.607 119.621 121.223 0.008 0.000 2.056 22 L HA -0.169 4.177 4.340 0.010 0.000 0.207 22 L C 2.050 178.927 176.870 0.011 0.000 1.078 22 L CA 3.361 58.207 54.840 0.010 0.000 0.749 22 L CB -0.102 41.963 42.059 0.010 0.000 0.901 22 L HN -0.743 7.491 8.230 0.007 0.000 0.433 23 R N -2.218 118.288 120.500 0.010 0.000 2.280 23 R HA -0.241 4.108 4.340 0.014 0.000 0.207 23 R C 1.947 178.253 176.300 0.011 0.000 1.043 23 R CA 2.041 58.148 56.100 0.012 0.000 1.006 23 R CB -1.121 29.185 30.300 0.010 0.000 0.885 23 R HN -0.204 8.071 8.270 0.009 0.000 0.467 24 R N -1.217 119.288 120.500 0.009 0.000 2.127 24 R HA -0.072 4.273 4.340 0.009 0.000 0.217 24 R C 1.146 177.451 176.300 0.009 0.000 1.074 24 R CA 2.417 58.522 56.100 0.009 0.000 0.991 24 R CB -0.858 29.447 30.300 0.007 0.000 0.895 24 R HN -0.024 8.149 8.270 0.009 0.102 0.450 25 T N 1.545 116.105 114.554 0.010 0.000 2.777 25 T HA -0.267 4.088 4.350 0.009 0.000 0.266 25 T C 1.142 175.850 174.700 0.012 0.000 1.040 25 T CA 3.320 65.426 62.100 0.010 0.000 1.141 25 T CB 0.119 68.993 68.868 0.011 0.000 0.868 25 T HN -0.201 7.877 8.240 0.010 0.167 0.444 26 L N -2.196 119.035 121.223 0.014 0.000 2.509 26 L HA 0.076 4.426 4.340 0.016 0.000 0.222 26 L C 1.002 177.881 176.870 0.015 0.000 1.123 26 L CA -0.411 54.439 54.840 0.017 0.000 0.856 26 L CB -0.455 41.617 42.059 0.022 0.000 0.985 26 L HN -0.348 7.891 8.230 0.015 0.000 0.456 27 G N -1.217 107.590 108.800 0.013 0.000 2.160 27 G HA2 -0.430 3.594 3.960 0.010 0.000 0.251 27 G HA3 -0.430 3.537 3.960 0.011 0.000 0.251 27 G C 0.010 174.919 174.900 0.014 0.000 1.008 27 G CA 0.912 46.020 45.100 0.012 0.000 0.724 27 G HN 0.248 8.441 8.290 0.012 0.105 0.514 28 I N -5.174 115.406 120.570 0.017 0.000 3.846 28 I HA 0.309 4.493 4.170 0.022 0.000 0.233 28 I C -1.923 174.204 176.117 0.016 0.000 1.435 28 I CA -0.859 60.453 61.300 0.020 0.000 0.795 28 I CB 1.168 39.184 38.000 0.025 0.000 1.760 28 I HN -0.420 7.756 8.210 0.017 0.044 0.818 29 A N -2.437 120.392 122.820 0.016 0.000 2.506 29 A HA 0.227 4.552 4.320 0.009 0.000 0.305 29 A C 0.611 178.200 177.584 0.008 0.000 1.166 29 A CA 0.007 52.050 52.037 0.011 0.000 0.638 29 A CB 1.689 20.695 19.000 0.011 0.000 1.336 29 A HN -0.030 8.131 8.150 0.020 0.000 0.493 30 E N -2.221 117.982 120.200 0.004 0.000 2.216 30 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 30 E C 0.436 177.034 176.600 -0.002 0.000 0.988 30 E CA 2.010 58.410 56.400 0.000 0.000 0.834 30 E CB -0.609 29.090 29.700 -0.001 0.000 0.772 30 E HN 0.417 8.780 8.360 0.004 0.000 0.479 31 K N -1.521 118.880 120.400 0.001 0.000 2.487 31 K HA 0.011 4.327 4.320 -0.007 0.000 0.192 31 K C -0.399 176.202 176.600 0.002 0.000 1.027 31 K CA -0.303 55.983 56.287 -0.001 0.000 1.054 31 K CB -0.696 31.805 32.500 0.002 0.000 0.824 31 K HN -0.139 8.089 8.250 0.003 0.024 0.510 32 D N 0.593 120.999 120.400 0.009 0.000 2.433 32 D HA -0.061 4.599 4.640 0.033 0.000 0.255 32 D C -1.602 174.704 176.300 0.010 0.000 1.226 32 D CA 0.090 54.104 54.000 0.024 0.000 1.015 32 D CB 1.654 42.475 40.800 0.035 0.000 1.091 32 D HN -0.768 7.395 8.370 0.008 0.212 0.527 33 A N -0.259 122.580 122.820 0.031 0.000 2.365 33 A HA 0.216 4.515 4.320 -0.035 0.000 0.318 33 A C -2.257 175.358 177.584 0.052 0.000 1.091 33 A CA -0.848 51.186 52.037 -0.005 0.000 0.763 33 A CB 2.191 21.120 19.000 -0.119 0.000 1.248 33 A HN 0.119 8.317 8.150 0.080 0.000 0.442 34 L N 1.654 122.880 121.223 0.006 0.000 2.333 34 L HA 0.162 4.528 4.340 0.043 0.000 0.280 34 L C -1.280 175.560 176.870 -0.050 0.000 1.004 34 L CA -0.640 54.202 54.840 0.003 0.000 0.820 34 L CB 2.819 44.868 42.059 -0.015 0.000 1.247 34 L HN 0.305 8.516 8.230 -0.031 0.000 0.416 35 E N 5.397 125.558 120.200 -0.066 0.000 1.941 35 E HA 0.113 4.354 4.350 -0.182 0.000 0.275 35 E C -1.169 175.072 176.600 -0.599 0.000 1.113 35 E CA -1.125 55.132 56.400 -0.238 0.000 0.878 35 E CB 0.872 30.500 29.700 -0.120 0.000 1.070 35 E HN 0.734 8.981 8.360 -0.008 0.108 0.399 36 I N 6.636 126.923 120.570 -0.472 0.000 2.428 36 I HA 0.422 4.611 4.170 -0.325 -0.214 0.289 36 I C 0.114 175.931 176.117 -0.500 0.000 1.019 36 I CA 0.035 61.097 61.300 -0.396 0.000 1.351 36 I CB 0.863 38.766 38.000 -0.163 0.000 1.412 36 I HN -0.014 8.008 8.210 -0.312 0.000 0.513 37 Y N 5.184 125.495 120.300 0.018 0.000 2.773 37 Y HA 0.374 4.933 4.550 0.015 0.000 0.323 37 Y C -1.381 174.526 175.900 0.011 0.000 1.183 37 Y CA -2.019 56.090 58.100 0.015 0.000 1.144 37 Y CB 3.223 41.692 38.460 0.014 0.000 1.340 37 Y HN 0.832 8.962 8.280 -0.042 0.126 0.531 38 V N -1.112 118.920 119.914 0.196 0.000 2.851 38 V HA 0.585 4.955 4.120 0.101 -0.190 0.307 38 V C -1.745 174.395 176.094 0.076 0.000 1.129 38 V CA -0.882 61.482 62.300 0.106 0.000 0.932 38 V CB 4.151 36.013 31.823 0.066 0.000 1.024 38 V HN 0.147 8.471 8.190 0.223 0.000 0.426 39 D N 6.867 127.298 120.400 0.052 0.000 2.425 39 D HA 0.287 4.941 4.640 0.023 0.000 0.240 39 D C -0.246 176.066 176.300 0.021 0.000 1.080 39 D CA -0.746 53.271 54.000 0.027 0.000 0.836 39 D CB 1.259 42.068 40.800 0.015 0.000 1.125 39 D HN 0.535 8.834 8.370 0.054 0.103 0.525 40 D N 2.847 123.257 120.400 0.017 0.000 4.486 40 D HA -0.417 4.230 4.640 0.012 0.000 0.217 40 D C -0.192 176.117 176.300 0.016 0.000 0.900 40 D CA 3.035 57.043 54.000 0.013 0.000 2.015 40 D CB -0.687 40.119 40.800 0.010 0.000 1.125 40 D HN 0.446 8.826 8.370 0.016 0.000 0.408 41 E N -0.335 119.875 120.200 0.016 0.000 2.945 41 E HA 0.167 4.527 4.350 0.016 0.000 0.196 41 E C -1.775 174.836 176.600 0.018 0.000 0.965 41 E CA -0.382 56.028 56.400 0.016 0.000 1.270 41 E CB 1.619 31.326 29.700 0.012 0.000 1.045 41 E HN 0.303 8.638 8.360 0.016 0.035 0.474 42 K N -0.944 119.470 120.400 0.024 0.000 2.477 42 K HA 0.376 4.709 4.320 0.023 0.000 0.255 42 K C -1.992 174.632 176.600 0.039 0.000 0.952 42 K CA -1.337 54.967 56.287 0.027 0.000 0.826 42 K CB 2.950 35.465 32.500 0.024 0.000 1.331 42 K HN -0.238 7.911 8.250 0.026 0.117 0.437 43 I N 0.868 121.461 120.570 0.038 0.000 2.396 43 I HA 0.281 4.631 4.170 0.057 -0.146 0.292 43 I C -0.211 175.945 176.117 0.066 0.000 0.999 43 I CA -0.894 60.434 61.300 0.047 0.000 1.310 43 I CB 1.071 39.088 38.000 0.028 0.000 1.404 43 I HN 0.312 8.540 8.210 0.030 0.000 0.496 44 I N 6.191 126.825 120.570 0.106 0.000 2.448 44 I HA 0.276 4.512 4.170 0.110 0.000 0.281 44 I C -1.782 174.424 176.117 0.148 0.000 1.027 44 I CA -2.006 59.388 61.300 0.157 0.000 1.111 44 I CB 0.155 38.306 38.000 0.253 0.000 1.236 44 I HN 1.041 9.207 8.210 0.110 0.110 0.452 45 L N 8.371 129.643 121.223 0.082 0.000 2.259 45 L HA 0.162 4.482 4.340 -0.033 0.000 0.288 45 L C -0.975 175.940 176.870 0.074 0.000 1.051 45 L CA -0.466 54.393 54.840 0.031 0.000 0.824 45 L CB -0.113 41.953 42.059 0.011 0.000 1.206 45 L HN 0.510 8.784 8.230 0.073 0.000 0.429 46 K N 5.554 126.008 120.400 0.091 0.000 2.292 46 K HA 0.370 4.752 4.320 0.103 0.000 0.257 46 K C -1.246 175.402 176.600 0.080 0.000 0.940 46 K CA -1.859 54.509 56.287 0.135 0.000 0.811 46 K CB 3.335 36.009 32.500 0.291 0.000 1.120 46 K HN 0.383 8.634 8.250 0.002 0.000 0.428 47 K N 6.814 127.255 120.400 0.068 0.000 2.527 47 K HA -0.301 4.160 4.320 0.068 -0.100 0.278 47 K C -0.328 176.327 176.600 0.090 0.000 0.981 47 K CA 1.187 57.515 56.287 0.069 0.000 1.009 47 K CB -0.235 32.297 32.500 0.052 0.000 0.895 47 K HN 0.372 8.660 8.250 0.063 0.000 0.493 48 Y N 5.317 125.612 120.300 -0.009 0.000 2.683 48 Y HA -0.336 4.208 4.550 -0.009 0.000 0.340 48 Y C 0.405 176.312 175.900 0.011 0.000 1.245 48 Y CA 1.652 59.748 58.100 -0.007 0.000 1.485 48 Y CB 0.773 39.222 38.460 -0.019 0.000 1.328 48 Y HN 0.238 8.539 8.280 0.210 0.105 0.603 49 K N 6.391 126.283 120.400 -0.846 0.000 2.382 49 K HA 0.052 4.184 4.320 -0.313 0.000 0.286 49 K C -0.939 175.254 176.600 -0.678 0.000 1.062 49 K CA -1.881 54.029 56.287 -0.628 0.000 1.000 49 K CB -0.465 31.738 32.500 -0.494 0.000 0.954 49 K HN 0.277 7.942 8.250 -0.976 0.000 0.470 50 P HA -0.006 4.383 4.420 -0.051 0.000 0.256 50 P C -1.426 175.823 177.300 -0.084 0.000 1.335 50 P CA -0.152 62.880 63.100 -0.114 0.000 0.808 50 P CB 0.166 31.842 31.700 -0.041 0.000 1.305 51 N N 1.183 119.800 118.700 -0.138 0.000 2.421 51 N HA -0.016 4.696 4.740 -0.047 0.000 0.260 51 N C -1.351 174.141 175.510 -0.031 0.000 1.173 51 N CA 0.197 53.203 53.050 -0.075 0.000 0.960 51 N CB -0.500 37.937 38.487 -0.084 0.000 1.273 51 N HN -0.167 7.935 8.380 -0.238 0.135 0.497 52 M N 2.654 122.256 119.600 0.003 0.000 2.421 52 M HA 0.495 4.995 4.480 0.034 0.000 0.287 52 M C -1.315 174.998 176.300 0.022 0.000 1.183 52 M CA -0.805 54.514 55.300 0.032 0.000 0.916 52 M CB 1.790 34.432 32.600 0.071 0.000 1.701 52 M HN -0.407 7.882 8.290 -0.002 0.000 0.470 53 T N 0.000 114.567 114.554 0.022 0.000 0.000 53 T HA 0.000 4.357 4.350 0.011 0.000 0.000 53 T CA 0.000 62.109 62.100 0.016 0.000 0.000 53 T CB 0.000 68.876 68.868 0.014 0.000 0.000 53 T HN 0.000 8.256 8.240 0.027 0.000 0.000