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 3iz6_1_N DATA FIRST_RESID 9 DATA SEQUENCE SHPKNYGAGS RVCRVCGNSH GLIRKYGLMC CRQCFRSDAK DIGFIKYR 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.603 174.600 0.005 0.000 1.055 9 S CA 0.000 58.202 58.200 0.003 0.000 1.107 9 S CB 0.000 nan 63.200 nan 0.000 0.593 10 H N 1.503 120.577 119.070 0.007 0.000 3.047 10 H HA 0.843 5.399 4.556 -0.000 0.000 0.253 10 H C -0.816 174.519 175.328 0.012 0.000 1.587 10 H CA 0.042 56.096 56.048 0.010 0.000 1.652 10 H CB -0.784 nan 29.762 nan 0.000 1.618 10 H HN 0.474 nan 8.280 nan 0.000 0.956 11 P HA 0.368 nan 4.420 nan 0.000 0.167 11 P C -1.114 176.199 177.300 0.022 0.000 0.924 11 P CA 0.049 63.158 63.100 0.016 0.000 0.876 11 P CB 1.191 32.900 31.700 0.015 0.000 0.756 12 K N 0.381 120.800 120.400 0.030 0.000 2.535 12 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 12 K C -1.007 175.629 176.600 0.061 0.000 0.942 12 K CA -0.267 56.046 56.287 0.044 0.000 0.798 12 K CB 2.176 34.698 32.500 0.037 0.000 1.267 12 K HN 0.219 nan 8.250 nan 0.000 0.434 13 N N 1.282 120.043 118.700 0.102 0.000 2.494 13 N HA 0.503 5.243 4.740 -0.000 0.000 0.270 13 N C -1.703 173.968 175.510 0.268 0.000 1.285 13 N CA -0.190 52.943 53.050 0.137 0.000 0.812 13 N CB 1.753 40.315 38.487 0.125 0.000 1.557 13 N HN 0.588 nan 8.380 nan 0.000 0.487 14 Y N -0.493 119.810 120.300 0.005 0.000 2.459 14 Y HA 0.139 4.689 4.550 -0.000 0.000 0.267 14 Y C 0.068 175.971 175.900 0.005 0.000 2.023 14 Y CA 0.365 58.468 58.100 0.005 0.000 1.578 14 Y CB -0.651 37.811 38.460 0.004 0.000 1.649 14 Y HN 0.773 nan 8.280 nan 0.000 0.290 15 G N 1.813 110.603 108.800 -0.017 0.000 2.500 15 G HA2 0.440 4.400 3.960 -0.000 0.000 0.227 15 G HA3 0.440 4.400 3.960 -0.000 0.000 0.227 15 G C 0.144 175.002 174.900 -0.070 0.000 1.157 15 G CA -0.064 45.024 45.100 -0.019 0.000 0.945 15 G HN 1.231 nan 8.290 nan 0.000 0.518 16 A N -0.342 122.381 122.820 -0.162 0.000 2.377 16 A HA 0.897 5.217 4.320 -0.000 0.000 0.274 16 A C 1.523 179.050 177.584 -0.095 0.000 1.178 16 A CA 1.684 53.636 52.037 -0.141 0.000 0.836 16 A CB 0.071 18.938 19.000 -0.223 0.000 1.111 16 A HN 2.541 nan 8.150 nan 0.000 0.517 17 G N -2.091 106.667 108.800 -0.071 0.000 2.331 17 G HA2 0.364 4.324 3.960 -0.000 0.000 0.479 17 G HA3 0.364 4.324 3.960 -0.000 0.000 0.479 17 G C -0.145 174.742 174.900 -0.022 0.000 1.262 17 G CA 0.119 45.191 45.100 -0.047 0.000 1.029 17 G HN 2.089 nan 8.290 nan 0.000 0.487 18 S N 1.433 117.125 115.700 -0.014 0.000 2.498 18 S HA 0.433 4.903 4.470 -0.000 0.000 0.314 18 S C 1.695 176.294 174.600 -0.002 0.000 1.141 18 S CA 0.237 58.437 58.200 -0.001 0.000 1.087 18 S CB 1.150 64.341 63.200 -0.014 0.000 1.178 18 S HN 0.862 nan 8.310 nan 0.000 0.533 19 R N 2.108 122.629 120.500 0.036 0.000 2.703 19 R HA -0.222 4.118 4.340 -0.000 0.000 0.181 19 R C 0.727 177.013 176.300 -0.023 0.000 0.822 19 R CA 1.308 57.447 56.100 0.065 0.000 0.568 19 R CB -1.863 28.584 30.300 0.245 0.000 0.718 19 R HN 1.100 nan 8.270 nan 0.000 0.362 20 V N -3.280 116.553 119.914 -0.135 0.000 3.087 20 V HA -0.189 3.931 4.120 -0.000 0.000 0.450 20 V C 0.376 176.156 176.094 -0.523 0.000 0.724 20 V CA -0.480 61.625 62.300 -0.326 0.000 1.936 20 V CB -0.791 30.906 31.823 -0.209 0.000 2.397 20 V HN 0.947 nan 8.190 nan 0.000 0.480 21 C N 2.668 121.594 119.300 -0.623 0.000 2.767 21 C HA 0.302 4.762 4.460 -0.000 0.000 0.353 21 C C 2.162 177.025 174.990 -0.212 0.000 1.376 21 C CA 0.908 59.588 59.018 -0.565 0.000 2.284 21 C CB 0.475 27.988 27.740 -0.378 0.000 2.535 21 C HN 1.141 nan 8.230 nan 0.000 0.745 22 R N 1.015 121.464 120.500 -0.084 0.000 2.062 22 R HA -0.032 4.308 4.340 -0.000 0.000 0.226 22 R C 1.631 177.932 176.300 0.001 0.000 1.125 22 R CA 2.099 58.203 56.100 0.006 0.000 0.966 22 R CB -0.530 29.812 30.300 0.071 0.000 0.861 22 R HN 0.681 nan 8.270 nan 0.000 0.433 23 V N 1.985 121.902 119.914 0.006 0.000 2.343 23 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 23 V C 1.444 177.530 176.094 -0.014 0.000 1.051 23 V CA 1.278 63.598 62.300 0.033 0.000 1.036 23 V CB -0.807 31.059 31.823 0.071 0.000 0.654 23 V HN 0.652 nan 8.190 nan 0.000 0.451 24 C N 0.373 119.631 119.300 -0.070 0.000 2.382 24 C HA 0.831 5.291 4.460 -0.000 0.000 0.327 24 C C 0.829 175.786 174.990 -0.055 0.000 1.250 24 C CA -0.811 58.169 59.018 -0.063 0.000 1.707 24 C CB 0.237 27.924 27.740 -0.089 0.000 2.272 24 C HN 0.416 nan 8.230 nan 0.000 0.506 25 G N 3.420 112.204 108.800 -0.027 0.000 2.770 25 G HA2 0.397 4.357 3.960 -0.000 0.000 0.307 25 G HA3 0.397 4.357 3.960 -0.000 0.000 0.307 25 G C -0.408 174.483 174.900 -0.014 0.000 0.863 25 G CA -0.078 45.010 45.100 -0.020 0.000 1.595 25 G HN 0.867 nan 8.290 nan 0.000 0.496 26 N N 0.901 119.586 118.700 -0.025 0.000 2.277 26 N HA 0.174 4.914 4.740 -0.000 0.000 0.286 26 N C 0.884 176.392 175.510 -0.005 0.000 1.140 26 N CA -0.661 52.391 53.050 0.004 0.000 0.799 26 N CB 2.272 40.780 38.487 0.035 0.000 1.596 26 N HN 0.131 nan 8.380 nan 0.000 0.473 27 S N 0.002 115.716 115.700 0.025 0.000 2.368 27 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 27 S C 0.534 175.154 174.600 0.032 0.000 1.030 27 S CA 1.183 59.398 58.200 0.025 0.000 0.999 27 S CB -0.391 62.832 63.200 0.038 0.000 0.844 27 S HN 0.682 nan 8.310 nan 0.000 0.459 28 H N 0.112 119.154 119.070 -0.046 0.000 2.511 28 H HA 0.574 5.130 4.556 -0.000 0.000 0.346 28 H C 0.049 175.335 175.328 -0.070 0.000 1.128 28 H CA 0.528 56.546 56.048 -0.049 0.000 1.342 28 H CB 0.696 30.431 29.762 -0.045 0.000 1.470 28 H HN 0.219 nan 8.280 nan 0.000 0.546 29 G N 2.342 110.669 108.800 -0.790 0.000 2.338 29 G HA2 0.380 4.340 3.960 -0.000 0.000 0.295 29 G HA3 0.380 4.340 3.960 -0.000 0.000 0.295 29 G C -2.327 172.303 174.900 -0.449 0.000 1.461 29 G CA -0.969 43.626 45.100 -0.841 0.000 0.817 29 G HN 0.608 nan 8.290 nan 0.000 0.556 30 L N 0.635 121.667 121.223 -0.319 0.000 2.346 30 L HA 0.581 4.921 4.340 -0.000 0.000 0.274 30 L C 1.475 178.287 176.870 -0.098 0.000 1.007 30 L CA -0.692 54.046 54.840 -0.170 0.000 0.818 30 L CB 1.954 43.947 42.059 -0.109 0.000 1.284 30 L HN 0.650 nan 8.230 nan 0.000 0.424 31 I N 0.780 121.315 120.570 -0.057 0.000 2.235 31 I HA 0.001 4.171 4.170 -0.000 0.000 0.241 31 I C 0.899 177.025 176.117 0.015 0.000 1.085 31 I CA 0.442 61.728 61.300 -0.024 0.000 1.378 31 I CB 0.180 38.169 38.000 -0.019 0.000 1.076 31 I HN 0.617 nan 8.210 nan 0.000 0.415 32 R N 1.938 122.444 120.500 0.010 0.000 2.357 32 R HA 0.094 4.434 4.340 -0.000 0.000 0.330 32 R C 0.087 176.404 176.300 0.027 0.000 1.102 32 R CA 0.345 56.457 56.100 0.021 0.000 0.974 32 R CB 0.362 30.669 30.300 0.010 0.000 1.002 32 R HN 0.319 nan 8.270 nan 0.000 0.463 33 K N 0.799 121.233 120.400 0.057 0.000 2.562 33 K HA -0.193 4.127 4.320 -0.000 0.000 0.401 33 K C -0.770 175.919 176.600 0.148 0.000 0.502 33 K CA 0.345 56.676 56.287 0.072 0.000 1.718 33 K CB -0.767 31.755 32.500 0.038 0.000 0.798 33 K HN 0.484 nan 8.250 nan 0.000 0.497 34 Y N -0.272 120.009 120.300 -0.033 0.000 3.380 34 Y HA -0.184 4.366 4.550 -0.000 0.000 0.211 34 Y C -0.122 175.757 175.900 -0.036 0.000 1.394 34 Y CA 1.112 59.191 58.100 -0.034 0.000 1.479 34 Y CB -1.087 37.362 38.460 -0.019 0.000 1.483 34 Y HN 0.392 nan 8.280 nan 0.000 0.566 35 G N -0.060 108.657 108.800 -0.139 0.000 3.262 35 G HA2 0.740 4.700 3.960 -0.000 0.000 0.229 35 G HA3 0.740 4.700 3.960 -0.000 0.000 0.229 35 G C -0.613 174.123 174.900 -0.274 0.000 1.280 35 G CA -0.509 44.447 45.100 -0.240 0.000 0.951 35 G HN 0.789 nan 8.290 nan 0.000 0.589 36 L N -2.402 118.666 121.223 -0.258 0.000 2.170 36 L HA 0.850 5.190 4.340 -0.000 0.000 0.247 36 L C -0.865 175.922 176.870 -0.138 0.000 1.078 36 L CA -1.097 53.598 54.840 -0.243 0.000 0.936 36 L CB 2.270 44.181 42.059 -0.246 0.000 1.528 36 L HN 0.566 nan 8.230 nan 0.000 0.455 37 M N 1.469 121.073 119.600 0.008 0.000 2.389 37 M HA 0.363 4.843 4.480 -0.000 0.000 0.206 37 M C -1.493 174.809 176.300 0.003 0.000 0.976 37 M CA -0.186 55.106 55.300 -0.013 0.000 0.648 37 M CB 0.206 32.816 32.600 0.017 0.000 1.474 37 M HN 0.894 nan 8.290 nan 0.000 0.398 38 C N -0.764 118.509 119.300 -0.045 0.000 5.058 38 C HA -0.022 4.438 4.460 -0.000 0.000 0.489 38 C C 2.058 176.978 174.990 -0.116 0.000 1.154 38 C CA 0.044 59.032 59.018 -0.050 0.000 2.465 38 C CB -0.710 27.015 27.740 -0.025 0.000 3.200 38 C HN 0.888 nan 8.230 nan 0.000 0.444 39 C N 2.281 121.458 119.300 -0.204 0.000 2.398 39 C HA -0.135 4.325 4.460 -0.000 0.000 0.276 39 C C 2.895 177.482 174.990 -0.672 0.000 1.222 39 C CA 1.778 60.529 59.018 -0.446 0.000 1.746 39 C CB -1.158 26.299 27.740 -0.471 0.000 2.039 39 C HN 0.611 nan 8.230 nan 0.000 0.470 40 R N -0.187 120.075 120.500 -0.397 0.000 2.083 40 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 40 R C 2.359 178.611 176.300 -0.081 0.000 1.137 40 R CA 2.161 58.120 56.100 -0.234 0.000 0.951 40 R CB -0.625 29.613 30.300 -0.103 0.000 0.851 40 R HN 0.625 nan 8.270 nan 0.000 0.434 41 Q N 0.278 120.048 119.800 -0.051 0.000 2.119 41 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 41 Q C 2.090 178.119 176.000 0.049 0.000 0.972 41 Q CA 1.682 57.489 55.803 0.007 0.000 0.847 41 Q CB -0.107 28.630 28.738 -0.003 0.000 0.903 41 Q HN 0.323 nan 8.270 nan 0.000 0.433 42 C N -0.396 118.934 119.300 0.050 0.000 2.429 42 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 42 C C 2.275 177.415 174.990 0.250 0.000 1.262 42 C CA 0.555 59.646 59.018 0.122 0.000 1.733 42 C CB -1.239 26.574 27.740 0.122 0.000 2.010 42 C HN 0.585 nan 8.230 nan 0.000 0.483 43 F N 1.053 121.005 119.950 0.003 0.000 2.216 43 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 43 F C 2.950 178.753 175.800 0.004 0.000 1.085 43 F CA 0.929 58.931 58.000 0.003 0.000 1.326 43 F CB -0.484 38.518 39.000 0.004 0.000 1.027 43 F HN 0.256 nan 8.300 nan 0.000 0.497 44 R N 0.693 121.311 120.500 0.196 0.000 2.091 44 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 44 R C 2.253 178.599 176.300 0.077 0.000 1.136 44 R CA 1.778 57.948 56.100 0.117 0.000 0.959 44 R CB -1.933 nan 30.300 nan 0.000 0.856 44 R HN 0.445 nan 8.270 nan 0.000 0.437 45 S N 0.538 116.277 115.700 0.066 0.000 2.383 45 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 45 S C 2.246 176.864 174.600 0.031 0.000 1.026 45 S CA 1.748 59.973 58.200 0.042 0.000 0.981 45 S CB -0.784 nan 63.200 nan 0.000 0.818 45 S HN 0.776 nan 8.310 nan 0.000 0.472 46 D N -0.288 120.133 120.400 0.034 0.000 2.269 46 D HA 0.390 5.030 4.640 -0.000 0.000 0.208 46 D C 1.551 177.852 176.300 0.002 0.000 0.963 46 D CA 2.167 56.170 54.000 0.005 0.000 0.864 46 D CB -0.862 nan 40.800 nan 0.000 0.936 46 D HN 1.514 nan 8.370 nan 0.000 0.505 47 A N -1.233 121.608 122.820 0.036 0.000 4.785 47 A HA -0.035 4.285 4.320 -0.000 0.000 0.313 47 A C 2.680 180.289 177.584 0.040 0.000 1.980 47 A CA 4.022 56.085 52.037 0.044 0.000 0.726 47 A CB -1.902 nan 19.000 nan 0.000 1.312 47 A HN 2.046 nan 8.150 nan 0.000 0.384 48 K N -2.318 118.075 120.400 -0.012 0.000 3.776 48 K HA -0.146 4.174 4.320 -0.000 0.000 0.312 48 K C 1.552 178.174 176.600 0.037 0.000 0.804 48 K CA 3.399 59.669 56.287 -0.029 0.000 1.326 48 K CB -3.080 nan 32.500 nan 0.000 1.475 48 K HN 2.897 nan 8.250 nan 0.000 0.460 49 D N -0.676 119.776 120.400 0.087 0.000 2.249 49 D HA 0.739 5.379 4.640 -0.000 0.000 0.246 49 D C 0.456 176.795 176.300 0.066 0.000 1.114 49 D CA 0.140 54.208 54.000 0.113 0.000 0.854 49 D CB 0.542 nan 40.800 nan 0.000 1.132 49 D HN 1.761 nan 8.370 nan 0.000 0.461 50 I N -0.017 120.586 120.570 0.055 0.000 2.474 50 I HA 0.726 4.896 4.170 -0.000 0.000 0.287 50 I C 1.789 177.925 176.117 0.032 0.000 1.048 50 I CA 0.267 61.589 61.300 0.036 0.000 1.383 50 I CB 0.452 nan 38.000 nan 0.000 1.412 50 I HN 1.767 nan 8.210 nan 0.000 0.531 51 G N 1.719 110.533 108.800 0.024 0.000 2.159 51 G HA2 0.353 4.313 3.960 -0.000 0.000 0.227 51 G HA3 0.353 4.313 3.960 -0.000 0.000 0.227 51 G C -0.140 174.771 174.900 0.019 0.000 0.986 51 G CA 0.122 45.234 45.100 0.019 0.000 0.651 51 G HN 2.576 nan 8.290 nan 0.000 0.523 52 F N -0.441 119.524 119.950 0.024 0.000 2.507 52 F HA 1.012 5.539 4.527 -0.000 0.000 0.325 52 F C 0.262 176.075 175.800 0.022 0.000 1.116 52 F CA -0.878 57.137 58.000 0.024 0.000 0.930 52 F CB 1.715 nan 39.000 nan 0.000 1.146 52 F HN 1.812 nan 8.300 nan 0.000 0.447 53 I N 0.818 121.399 120.570 0.018 0.000 2.784 53 I HA 0.676 4.846 4.170 -0.000 0.000 0.274 53 I C -0.965 175.159 176.117 0.012 0.000 1.578 53 I CA -0.786 60.524 61.300 0.016 0.000 1.200 53 I CB 0.242 nan 38.000 nan 0.000 1.592 53 I HN 2.106 nan 8.210 nan 0.000 0.409 54 K N 2.609 123.016 120.400 0.012 0.000 2.250 54 K HA 1.246 5.566 4.320 -0.000 0.000 0.261 54 K C 1.160 177.766 176.600 0.011 0.000 1.047 54 K CA 0.675 56.970 56.287 0.013 0.000 0.884 54 K CB 0.338 nan 32.500 nan 0.000 1.476 54 K HN 2.631 nan 8.250 nan 0.000 0.445 55 Y N -2.765 117.541 120.300 0.011 0.000 4.745 55 Y HA 0.252 4.802 4.550 -0.000 0.000 0.295 55 Y C 1.758 177.663 175.900 0.008 0.000 0.956 55 Y CA 2.385 60.490 58.100 0.009 0.000 1.684 55 Y CB -2.889 nan 38.460 nan 0.000 1.002 55 Y HN 3.035 nan 8.280 nan 0.000 0.430 56 R N 0.000 120.505 120.500 0.009 0.000 2.786 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 56 R CA 0.000 56.105 56.100 0.008 0.000 0.921 56 R CB 0.000 nan 30.300 nan 0.000 0.687 56 R HN 0.000 nan 8.270 nan 0.000 0.535