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 3ohz_1_2 DATA FIRST_RESID 12 DATA SEQUENCE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DLKRQIARLL DATA SEQUENCE T 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.599 176.600 -0.001 0.000 1.382 12 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 12 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 13 A N 2.979 125.798 122.820 -0.001 0.000 2.272 13 A HA -0.114 4.206 4.320 -0.000 0.000 0.213 13 A C 2.086 179.670 177.584 -0.000 0.000 1.183 13 A CA 1.356 53.393 52.037 -0.000 0.000 0.719 13 A CB -1.022 17.978 19.000 -0.000 0.000 0.771 13 A HN 0.323 nan 8.150 nan 0.000 0.484 14 R N 1.073 121.572 120.500 -0.001 0.000 2.179 14 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 14 R C 1.119 177.418 176.300 -0.001 0.000 1.119 14 R CA 2.264 58.363 56.100 -0.001 0.000 0.915 14 R CB -0.483 29.815 30.300 -0.002 0.000 0.870 14 R HN 0.636 nan 8.270 nan 0.000 0.432 15 K N 1.276 121.675 120.400 -0.002 0.000 2.436 15 K HA 0.009 4.329 4.320 -0.000 0.000 0.282 15 K C 0.347 176.946 176.600 -0.001 0.000 1.044 15 K CA 0.721 57.007 56.287 -0.002 0.000 1.028 15 K CB 0.918 33.416 32.500 -0.002 0.000 0.919 15 K HN 0.342 nan 8.250 nan 0.000 0.474 16 L N 2.396 123.619 121.223 -0.001 0.000 1.837 16 L HA -0.253 4.087 4.340 -0.000 0.000 0.501 16 L C 1.411 178.281 176.870 0.001 0.000 0.727 16 L CA 2.080 56.920 54.840 0.000 0.000 3.100 16 L CB -1.856 40.203 42.059 0.000 0.000 0.779 16 L HN 0.769 nan 8.230 nan 0.000 0.736 17 S N 0.447 116.147 115.700 0.001 0.000 2.383 17 S HA -0.035 4.435 4.470 -0.000 0.000 0.229 17 S C -0.747 173.854 174.600 0.002 0.000 1.030 17 S CA 2.025 60.227 58.200 0.002 0.000 1.002 17 S CB -0.648 62.554 63.200 0.002 0.000 0.829 17 S HN 0.595 nan 8.310 nan 0.000 0.467 18 P HA 0.018 nan 4.420 nan 0.000 0.215 18 P C 1.650 178.950 177.300 0.001 0.000 1.157 18 P CA 0.726 63.827 63.100 0.001 0.000 0.859 18 P CB -0.208 31.492 31.700 -0.001 0.000 0.786 19 V N 0.531 120.445 119.914 -0.000 0.000 2.313 19 V HA -0.327 3.793 4.120 -0.000 0.000 0.253 19 V C 2.243 178.337 176.094 0.000 0.000 1.070 19 V CA 2.019 64.319 62.300 -0.001 0.000 1.057 19 V CB -1.295 30.528 31.823 -0.001 0.000 0.653 19 V HN 0.215 nan 8.190 nan 0.000 0.450 20 E N -0.009 120.192 120.200 0.002 0.000 1.998 20 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 20 E C 2.211 178.813 176.600 0.004 0.000 1.003 20 E CA 1.506 57.908 56.400 0.003 0.000 0.829 20 E CB -0.356 29.346 29.700 0.004 0.000 0.777 20 E HN 0.454 nan 8.360 nan 0.000 0.460 21 L N 1.194 122.420 121.223 0.005 0.000 2.089 21 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 21 L C 2.474 179.347 176.870 0.004 0.000 1.079 21 L CA 1.226 56.071 54.840 0.007 0.000 0.758 21 L CB -0.419 41.645 42.059 0.009 0.000 0.891 21 L HN 0.122 nan 8.230 nan 0.000 0.433 22 E N 0.398 120.598 120.200 0.001 0.000 2.035 22 E HA -0.303 4.047 4.350 -0.000 0.000 0.204 22 E C 2.111 178.708 176.600 -0.005 0.000 1.025 22 E CA 1.829 58.227 56.400 -0.003 0.000 0.835 22 E CB -0.135 29.564 29.700 -0.003 0.000 0.764 22 E HN 0.270 nan 8.360 nan 0.000 0.457 23 K N -0.311 120.086 120.400 -0.003 0.000 2.034 23 K HA -0.228 4.092 4.320 -0.000 0.000 0.214 23 K C 2.014 178.611 176.600 -0.005 0.000 1.051 23 K CA 1.574 57.859 56.287 -0.004 0.000 0.931 23 K CB -0.547 31.952 32.500 -0.001 0.000 0.715 23 K HN 0.110 nan 8.250 nan 0.000 0.446 24 L N 0.474 121.697 121.223 0.001 0.000 1.978 24 L HA -0.202 4.138 4.340 -0.000 0.000 0.218 24 L C 2.326 179.191 176.870 -0.009 0.000 1.075 24 L CA 1.782 56.625 54.840 0.005 0.000 0.767 24 L CB -1.080 40.988 42.059 0.015 0.000 0.890 24 L HN 0.244 nan 8.230 nan 0.000 0.434 25 V N -0.532 119.374 119.914 -0.013 0.000 2.332 25 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 25 V C 2.091 178.153 176.094 -0.053 0.000 1.055 25 V CA 1.526 63.806 62.300 -0.034 0.000 1.038 25 V CB -0.387 31.423 31.823 -0.021 0.000 0.651 25 V HN 0.472 nan 8.190 nan 0.000 0.450 26 R N -0.098 120.380 120.500 -0.036 0.000 2.541 26 R HA 0.186 4.526 4.340 -0.000 0.000 0.245 26 R C 1.244 177.519 176.300 -0.040 0.000 1.154 26 R CA 0.686 56.763 56.100 -0.039 0.000 1.179 26 R CB -0.398 29.887 30.300 -0.025 0.000 1.189 26 R HN 0.767 nan 8.270 nan 0.000 0.526 27 E N -1.779 118.390 120.200 -0.052 0.000 3.297 27 E HA 0.007 4.357 4.350 -0.000 0.000 0.232 27 E C 1.009 177.566 176.600 -0.073 0.000 1.143 27 E CA -0.122 56.253 56.400 -0.042 0.000 1.741 27 E CB 0.120 29.809 29.700 -0.018 0.000 1.925 27 E HN -0.052 nan 8.360 nan 0.000 0.924 28 K N 1.728 122.072 120.400 -0.093 0.000 2.228 28 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 28 K C 1.730 178.109 176.600 -0.368 0.000 1.045 28 K CA 1.556 57.715 56.287 -0.213 0.000 0.931 28 K CB 0.103 32.496 32.500 -0.178 0.000 0.727 28 K HN -0.020 nan 8.250 nan 0.000 0.458 29 K N -0.228 120.038 120.400 -0.224 0.000 1.967 29 K HA -0.086 4.234 4.320 -0.000 0.000 0.212 29 K C 1.934 178.437 176.600 -0.162 0.000 1.044 29 K CA 1.468 57.633 56.287 -0.202 0.000 0.942 29 K CB -0.144 32.284 32.500 -0.119 0.000 0.726 29 K HN 0.080 nan 8.250 nan 0.000 0.440 30 R N 1.420 121.861 120.500 -0.098 0.000 2.153 30 R HA -0.243 4.097 4.340 -0.000 0.000 0.252 30 R C 2.013 178.280 176.300 -0.054 0.000 1.158 30 R CA 1.819 57.883 56.100 -0.060 0.000 0.975 30 R CB -0.841 29.437 30.300 -0.036 0.000 0.871 30 R HN 0.381 nan 8.270 nan 0.000 0.450 31 E N 1.096 121.252 120.200 -0.074 0.000 2.033 31 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 31 E C 1.940 178.533 176.600 -0.012 0.000 1.011 31 E CA 1.413 57.803 56.400 -0.016 0.000 0.815 31 E CB -0.258 29.439 29.700 -0.004 0.000 0.755 31 E HN 0.230 nan 8.360 nan 0.000 0.451 32 L N -0.231 120.880 121.223 -0.186 0.000 2.093 32 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 32 L C 1.871 178.725 176.870 -0.027 0.000 1.085 32 L CA 1.520 56.299 54.840 -0.101 0.000 0.755 32 L CB -0.688 41.198 42.059 -0.288 0.000 0.904 32 L HN 0.231 nan 8.230 nan 0.000 0.435 33 M N 0.280 119.847 119.600 -0.054 0.000 2.894 33 M HA -0.228 4.252 4.480 -0.000 0.000 0.268 33 M C 0.855 177.154 176.300 -0.002 0.000 1.054 33 M CA 1.759 57.042 55.300 -0.028 0.000 1.062 33 M CB -1.405 31.177 32.600 -0.030 0.000 1.242 33 M HN 0.473 nan 8.290 nan 0.000 0.508 34 E N 2.784 122.989 120.200 0.009 0.000 2.105 34 E HA 0.206 4.556 4.350 -0.000 0.000 0.285 34 E C -0.326 176.297 176.600 0.038 0.000 1.055 34 E CA -0.407 56.005 56.400 0.019 0.000 0.843 34 E CB -0.519 29.190 29.700 0.016 0.000 1.067 34 E HN 0.648 nan 8.360 nan 0.000 0.398 35 L N 2.052 123.299 121.223 0.040 0.000 5.390 35 L HA -0.083 4.257 4.340 -0.000 0.000 0.335 35 L C 0.423 177.334 176.870 0.068 0.000 1.468 35 L CA 0.616 55.491 54.840 0.058 0.000 1.042 35 L CB -0.590 41.494 42.059 0.041 0.000 1.579 35 L HN 0.462 nan 8.230 nan 0.000 0.333 36 R N 3.050 123.612 120.500 0.104 0.000 2.617 36 R HA 0.266 4.606 4.340 -0.000 0.000 0.432 36 R C -1.347 175.059 176.300 0.177 0.000 1.018 36 R CA -0.394 55.765 56.100 0.099 0.000 1.077 36 R CB 0.556 30.900 30.300 0.074 0.000 1.394 36 R HN 0.613 nan 8.270 nan 0.000 0.608 37 F N 1.055 121.003 119.950 -0.002 0.000 3.034 37 F HA 0.264 4.791 4.527 0.000 0.000 0.371 37 F C 0.437 176.235 175.800 -0.003 0.000 1.233 37 F CA -0.348 57.651 58.000 -0.002 0.000 1.134 37 F CB 1.314 40.312 39.000 -0.002 0.000 1.495 37 F HN -0.022 nan 8.300 nan 0.000 0.563 38 Q N 3.468 123.019 119.800 -0.416 0.000 2.398 38 Q HA 0.248 4.588 4.340 -0.000 0.000 0.204 38 Q C 1.111 176.872 176.000 -0.398 0.000 0.932 38 Q CA 0.578 56.212 55.803 -0.283 0.000 0.916 38 Q CB 0.603 29.236 28.738 -0.174 0.000 1.024 38 Q HN 0.604 nan 8.270 nan 0.000 0.504 39 A N 1.740 124.081 122.820 -0.800 0.000 3.105 39 A HA 0.168 4.488 4.320 -0.000 0.000 0.272 39 A C 1.683 179.037 177.584 -0.383 0.000 1.466 39 A CA 0.083 51.790 52.037 -0.550 0.000 1.101 39 A CB -0.474 18.241 19.000 -0.473 0.000 1.065 39 A HN 0.333 nan 8.150 nan 0.000 0.643 40 S N 0.873 116.520 115.700 -0.089 0.000 2.412 40 S HA -0.285 4.185 4.470 -0.000 0.000 0.246 40 S C 1.705 176.481 174.600 0.293 0.000 1.073 40 S CA 1.932 60.357 58.200 0.376 0.000 1.186 40 S CB -0.596 62.715 63.200 0.184 0.000 1.084 40 S HN 0.468 nan 8.310 nan 0.000 0.434 41 I N 2.356 122.991 120.570 0.110 0.000 2.315 41 I HA 0.112 4.282 4.170 -0.000 0.000 0.233 41 I C 3.075 179.238 176.117 0.077 0.000 1.067 41 I CA 1.196 62.539 61.300 0.071 0.000 1.376 41 I CB -2.537 35.474 38.000 0.019 0.000 1.143 41 I HN 0.503 nan 8.210 nan 0.000 0.421 42 G N 1.334 110.152 108.800 0.029 0.000 2.960 42 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.269 42 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.269 42 G C 1.343 176.281 174.900 0.065 0.000 1.073 42 G CA 1.304 46.415 45.100 0.019 0.000 0.743 42 G HN 0.537 nan 8.290 nan 0.000 0.661 43 Q N -0.893 118.988 119.800 0.135 0.000 2.247 43 Q HA 0.349 4.689 4.340 -0.000 0.000 0.204 43 Q C 1.593 177.728 176.000 0.226 0.000 0.872 43 Q CA -0.028 55.902 55.803 0.212 0.000 0.951 43 Q CB 0.806 29.726 28.738 0.303 0.000 1.099 43 Q HN 0.475 nan 8.270 nan 0.000 0.501 44 L N -1.379 119.957 121.223 0.188 0.000 2.758 44 L HA 0.264 4.604 4.340 -0.000 0.000 0.234 44 L C 1.907 178.808 176.870 0.052 0.000 1.049 44 L CA 0.924 55.824 54.840 0.100 0.000 0.908 44 L CB -0.360 41.742 42.059 0.072 0.000 1.362 44 L HN -0.152 nan 8.230 nan 0.000 0.499 45 S N -0.227 115.496 115.700 0.040 0.000 2.369 45 S HA -0.306 4.164 4.470 -0.000 0.000 0.225 45 S C 1.484 176.150 174.600 0.111 0.000 1.043 45 S CA 1.980 60.190 58.200 0.016 0.000 1.074 45 S CB -0.200 62.950 63.200 -0.084 0.000 0.962 45 S HN 0.571 nan 8.310 nan 0.000 0.433 46 Q N 0.973 120.835 119.800 0.104 0.000 2.253 46 Q HA -0.409 3.931 4.340 -0.000 0.000 0.335 46 Q C 1.268 177.321 176.000 0.088 0.000 2.262 46 Q CA 2.839 58.696 55.803 0.090 0.000 0.712 46 Q CB -1.961 26.820 28.738 0.071 0.000 1.043 46 Q HN 0.906 nan 8.270 nan 0.000 0.785 47 N N -0.577 118.168 118.700 0.074 0.000 2.586 47 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 47 N C 1.607 177.169 175.510 0.088 0.000 1.085 47 N CA 1.152 54.238 53.050 0.060 0.000 0.921 47 N CB -0.437 38.075 38.487 0.042 0.000 0.954 47 N HN 0.471 nan 8.380 nan 0.000 0.448 48 H N -0.511 118.563 119.070 0.008 0.000 2.555 48 H HA 0.164 4.720 4.556 -0.000 0.000 0.283 48 H C 0.140 175.472 175.328 0.007 0.000 1.037 48 H CA 0.170 56.223 56.048 0.007 0.000 1.169 48 H CB 0.276 30.045 29.762 0.011 0.000 1.375 48 H HN 0.131 nan 8.280 nan 0.000 0.582 49 K N -0.413 119.986 120.400 -0.002 0.000 2.475 49 K HA 0.127 4.447 4.320 -0.000 0.000 0.304 49 K C 0.006 176.600 176.600 -0.010 0.000 2.145 49 K CA -0.089 56.178 56.287 -0.033 0.000 1.121 49 K CB -0.213 32.292 32.500 0.009 0.000 3.238 49 K HN 0.123 nan 8.250 nan 0.000 0.873 50 I N 3.686 124.262 120.570 0.010 0.000 2.996 50 I HA -0.021 4.149 4.170 -0.000 0.000 0.310 50 I C 0.613 176.736 176.117 0.010 0.000 1.225 50 I CA 0.334 61.640 61.300 0.010 0.000 1.442 50 I CB -0.318 37.693 38.000 0.019 0.000 1.334 50 I HN 0.375 nan 8.210 nan 0.000 0.550 51 R N 4.659 125.160 120.500 0.003 0.000 1.761 51 R HA -0.186 4.154 4.340 -0.000 0.000 0.392 51 R C -0.297 176.000 176.300 -0.006 0.000 1.218 51 R CA 1.048 57.149 56.100 0.002 0.000 0.940 51 R CB -0.704 29.601 30.300 0.008 0.000 2.917 51 R HN 1.193 nan 8.270 nan 0.000 0.491 52 D N 1.323 121.715 120.400 -0.014 0.000 4.811 52 D HA -0.191 4.449 4.640 -0.000 0.000 0.161 52 D C -0.145 176.135 176.300 -0.035 0.000 0.643 52 D CA 0.781 54.764 54.000 -0.027 0.000 1.489 52 D CB -0.974 39.801 40.800 -0.042 0.000 0.966 52 D HN 0.431 nan 8.370 nan 0.000 0.552 53 L N 2.372 123.565 121.223 -0.050 0.000 2.593 53 L HA 0.004 4.344 4.340 -0.000 0.000 0.287 53 L C 0.650 177.505 176.870 -0.024 0.000 1.243 53 L CA 1.390 56.204 54.840 -0.043 0.000 0.890 53 L CB -0.074 41.957 42.059 -0.048 0.000 1.134 53 L HN 0.595 nan 8.230 nan 0.000 0.502 54 K N 2.492 122.880 120.400 -0.019 0.000 3.160 54 K HA -0.256 4.064 4.320 -0.000 0.000 0.280 54 K C 0.654 177.248 176.600 -0.010 0.000 1.154 54 K CA 1.287 57.567 56.287 -0.012 0.000 0.822 54 K CB -0.862 31.634 32.500 -0.008 0.000 1.239 54 K HN 0.716 nan 8.250 nan 0.000 0.489 55 R N 1.177 121.669 120.500 -0.013 0.000 2.572 55 R HA 0.013 4.353 4.340 -0.000 0.000 0.370 55 R C -0.450 175.843 176.300 -0.011 0.000 1.005 55 R CA -0.157 55.937 56.100 -0.011 0.000 1.146 55 R CB 0.562 30.856 30.300 -0.010 0.000 1.390 55 R HN 0.164 nan 8.270 nan 0.000 0.553 56 Q N 1.480 121.272 119.800 -0.013 0.000 2.368 56 Q HA 0.172 4.512 4.340 -0.000 0.000 0.256 56 Q C -0.648 175.346 176.000 -0.009 0.000 0.980 56 Q CA -0.706 55.090 55.803 -0.011 0.000 0.887 56 Q CB 1.521 30.251 28.738 -0.013 0.000 1.221 56 Q HN 0.147 nan 8.270 nan 0.000 0.458 57 I N 2.094 122.660 120.570 -0.007 0.000 2.395 57 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 57 I C -0.233 175.881 176.117 -0.006 0.000 1.023 57 I CA -0.288 61.009 61.300 -0.006 0.000 1.350 57 I CB 1.162 39.159 38.000 -0.005 0.000 1.409 57 I HN 0.715 nan 8.210 nan 0.000 0.507 58 A N 7.112 129.929 122.820 -0.006 0.000 2.507 58 A HA 0.121 4.441 4.320 -0.000 0.000 0.281 58 A C 0.518 178.100 177.584 -0.004 0.000 1.154 58 A CA -0.242 51.792 52.037 -0.005 0.000 0.828 58 A CB -0.664 18.334 19.000 -0.005 0.000 1.069 58 A HN 0.684 nan 8.150 nan 0.000 0.522 59 R N 2.271 122.769 120.500 -0.004 0.000 2.540 59 R HA 0.137 4.477 4.340 -0.000 0.000 0.317 59 R C 0.008 176.307 176.300 -0.003 0.000 1.233 59 R CA -0.176 55.922 56.100 -0.003 0.000 1.003 59 R CB -0.917 29.381 30.300 -0.003 0.000 1.034 59 R HN 0.688 nan 8.270 nan 0.000 0.483 60 L N 3.987 125.209 121.223 -0.003 0.000 2.506 60 L HA -0.030 4.310 4.340 -0.000 0.000 0.281 60 L C 0.511 177.380 176.870 -0.002 0.000 1.228 60 L CA 0.795 55.634 54.840 -0.002 0.000 0.850 60 L CB 0.153 42.211 42.059 -0.002 0.000 1.110 60 L HN 0.786 nan 8.230 nan 0.000 0.496 61 L N 2.229 123.451 121.223 -0.002 0.000 4.040 61 L HA -0.270 4.070 4.340 -0.000 0.000 0.410 61 L C 0.196 177.065 176.870 -0.002 0.000 1.187 61 L CA 0.633 55.471 54.840 -0.002 0.000 0.956 61 L CB -3.220 38.838 42.059 -0.002 0.000 2.022 61 L HN 1.091 nan 8.230 nan 0.000 0.897 62 T N 0.000 114.553 114.554 -0.002 0.000 3.816 62 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 62 T CA 0.000 nan 62.100 nan 0.000 1.349 62 T CB 0.000 nan 68.868 nan 0.000 0.612 62 T HN 0.000 nan 8.240 nan 0.000 0.658