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 3ofq_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.903 174.900 0.004 0.000 0.946 3 G CA 0.000 45.102 45.100 0.004 0.000 0.502 4 I N -1.882 118.690 120.570 0.005 0.000 4.918 4 I HA -0.233 3.937 4.170 0.000 0.000 0.150 4 I C 0.627 176.747 176.117 0.007 0.000 1.706 4 I CA 1.198 62.502 61.300 0.005 0.000 1.277 4 I CB -0.662 37.340 38.000 0.005 0.000 2.725 4 I HN 0.419 nan 8.210 nan 0.000 0.213 5 R N 1.901 122.405 120.500 0.007 0.000 2.534 5 R HA 0.580 4.920 4.340 0.000 0.000 0.301 5 R C -0.290 176.017 176.300 0.010 0.000 0.961 5 R CA -0.716 55.389 56.100 0.009 0.000 0.871 5 R CB 1.859 32.165 30.300 0.009 0.000 1.170 5 R HN 0.164 nan 8.270 nan 0.000 0.446 6 E N 2.190 122.398 120.200 0.013 0.000 2.343 6 E HA 0.153 4.503 4.350 0.000 0.000 0.269 6 E C -0.504 176.107 176.600 0.019 0.000 1.047 6 E CA -0.383 56.026 56.400 0.014 0.000 0.874 6 E CB 1.484 31.193 29.700 0.015 0.000 1.033 6 E HN 0.102 nan 8.360 nan 0.000 0.409 7 K N 2.173 122.585 120.400 0.020 0.000 2.276 7 K HA 0.238 4.558 4.320 0.000 0.000 0.283 7 K C -0.405 176.217 176.600 0.036 0.000 1.044 7 K CA -0.443 55.860 56.287 0.026 0.000 0.944 7 K CB 0.579 33.094 32.500 0.025 0.000 1.012 7 K HN 0.248 nan 8.250 nan 0.000 0.472 8 I N 2.924 123.523 120.570 0.048 0.000 2.863 8 I HA 0.342 4.512 4.170 0.000 0.000 0.311 8 I C -0.353 175.824 176.117 0.100 0.000 1.026 8 I CA -0.875 60.464 61.300 0.066 0.000 1.077 8 I CB 1.704 39.745 38.000 0.069 0.000 1.262 8 I HN 0.575 nan 8.210 nan 0.000 0.461 9 K N 4.038 124.512 120.400 0.124 0.000 2.687 9 K HA 0.414 4.734 4.320 0.000 0.000 0.249 9 K C -1.722 175.008 176.600 0.217 0.000 0.994 9 K CA -0.802 55.607 56.287 0.204 0.000 0.913 9 K CB 1.403 34.016 32.500 0.187 0.000 1.202 9 K HN 0.127 nan 8.250 nan 0.000 0.460 10 L N 3.119 124.503 121.223 0.268 0.000 2.407 10 L HA 0.191 4.531 4.340 0.000 0.000 0.282 10 L C 0.378 177.512 176.870 0.438 0.000 1.110 10 L CA -0.550 54.467 54.840 0.294 0.000 0.863 10 L CB 0.281 42.491 42.059 0.252 0.000 1.207 10 L HN 0.441 nan 8.230 nan 0.000 0.454 11 V N 2.709 122.802 119.914 0.299 0.000 2.637 11 V HA 0.070 4.190 4.120 0.000 0.000 0.296 11 V C 1.107 177.237 176.094 0.060 0.000 1.046 11 V CA -0.042 62.394 62.300 0.226 0.000 1.066 11 V CB 1.532 33.405 31.823 0.082 0.000 0.968 11 V HN 0.926 nan 8.190 nan 0.000 0.483 12 S N 3.072 118.670 115.700 -0.170 0.000 2.549 12 S HA 0.048 4.518 4.470 0.000 0.000 0.283 12 S C 1.388 175.693 174.600 -0.492 0.000 1.320 12 S CA 0.040 57.642 58.200 -0.998 0.000 1.058 12 S CB 0.822 63.648 63.200 -0.623 0.000 0.882 12 S HN 1.091 nan 8.310 nan 0.000 0.498 13 S N 3.455 118.849 115.700 -0.511 0.000 2.607 13 S HA 0.354 4.824 4.470 0.000 0.000 0.224 13 S C 0.491 174.979 174.600 -0.187 0.000 0.969 13 S CA 0.032 58.084 58.200 -0.246 0.000 0.927 13 S CB -0.273 62.819 63.200 -0.180 0.000 0.772 13 S HN 0.851 nan 8.310 nan 0.000 0.533 14 A N 0.112 122.801 122.820 -0.219 0.000 2.346 14 A HA 0.787 5.107 4.320 0.000 0.000 0.313 14 A C 1.262 178.788 177.584 -0.097 0.000 1.140 14 A CA -0.412 51.544 52.037 -0.135 0.000 0.826 14 A CB 0.308 19.229 19.000 -0.132 0.000 1.332 14 A HN 0.346 nan 8.150 nan 0.000 0.457 15 G N -0.118 108.646 108.800 -0.059 0.000 2.527 15 G HA2 0.055 4.015 3.960 0.000 0.000 0.219 15 G HA3 0.055 4.015 3.960 0.000 0.000 0.219 15 G C 0.826 175.723 174.900 -0.006 0.000 1.117 15 G CA 1.286 46.367 45.100 -0.031 0.000 0.759 15 G HN 1.262 nan 8.290 nan 0.000 0.556 16 T N -1.598 112.954 114.554 -0.004 0.000 2.908 16 T HA 0.361 4.711 4.350 0.000 0.000 0.301 16 T C 1.560 176.330 174.700 0.116 0.000 1.019 16 T CA 0.078 62.211 62.100 0.054 0.000 1.152 16 T CB 1.773 70.679 68.868 0.063 0.000 0.966 16 T HN 0.058 nan 8.240 nan 0.000 0.540 17 G N 0.733 109.619 108.800 0.144 0.000 2.534 17 G HA2 -0.085 3.875 3.960 0.000 0.000 0.217 17 G HA3 -0.085 3.875 3.960 0.000 0.000 0.217 17 G C 0.722 175.820 174.900 0.330 0.000 1.128 17 G CA -0.068 45.139 45.100 0.178 0.000 0.784 17 G HN 1.032 nan 8.290 nan 0.000 0.542 18 H N 0.412 119.631 119.070 0.249 0.000 2.972 18 H HA 0.245 4.801 4.556 0.000 0.000 0.343 18 H C -0.429 175.180 175.328 0.468 0.000 1.054 18 H CA 0.182 56.408 56.048 0.297 0.000 1.412 18 H CB 0.174 30.043 29.762 0.178 0.000 1.385 18 H HN 0.114 nan 8.280 nan 0.000 0.600 19 F N 3.400 123.107 119.950 -0.405 0.000 2.664 19 F HA 0.474 5.001 4.527 0.000 0.000 0.329 19 F C -1.694 173.970 175.800 -0.227 0.000 1.090 19 F CA -1.366 56.568 58.000 -0.109 0.000 0.978 19 F CB 0.337 39.339 39.000 0.003 0.000 1.378 19 F HN 0.284 nan 8.300 nan 0.000 0.495 20 Y N -0.540 119.669 120.300 -0.152 0.000 2.654 20 Y HA 0.723 5.273 4.550 0.000 0.000 0.328 20 Y C -0.020 175.863 175.900 -0.028 0.000 1.174 20 Y CA -1.303 56.652 58.100 -0.242 0.000 1.293 20 Y CB 1.796 40.112 38.460 -0.241 0.000 1.464 20 Y HN 0.850 nan 8.280 nan 0.000 0.559 21 T N 0.326 114.868 114.554 -0.020 0.000 3.435 21 T HA 0.543 4.893 4.350 0.000 0.000 0.344 21 T C -0.941 173.740 174.700 -0.032 0.000 1.211 21 T CA -0.140 61.966 62.100 0.009 0.000 1.104 21 T CB 0.944 69.793 68.868 -0.033 0.000 1.196 21 T HN 0.815 nan 8.240 nan 0.000 0.471 22 T N 1.612 116.180 114.554 0.023 0.000 2.663 22 T HA 0.696 5.046 4.350 0.000 0.000 0.302 22 T C -1.228 173.487 174.700 0.025 0.000 1.523 22 T CA 0.188 62.297 62.100 0.015 0.000 1.011 22 T CB 0.981 69.875 68.868 0.043 0.000 1.841 22 T HN 1.006 nan 8.240 nan 0.000 0.462 23 T N 0.595 115.164 114.554 0.025 0.000 2.855 23 T HA 0.800 5.151 4.350 0.000 0.000 0.281 23 T C -0.897 173.820 174.700 0.028 0.000 1.007 23 T CA -0.684 61.429 62.100 0.022 0.000 1.009 23 T CB 1.417 70.293 68.868 0.014 0.000 0.983 23 T HN 0.778 nan 8.240 nan 0.000 0.455 24 K N 2.595 123.010 120.400 0.025 0.000 2.578 24 K HA 0.171 4.491 4.320 0.000 0.000 0.263 24 K C -1.658 174.954 176.600 0.020 0.000 0.973 24 K CA -0.601 55.701 56.287 0.025 0.000 0.909 24 K CB 1.234 33.753 32.500 0.031 0.000 1.326 24 K HN 0.715 nan 8.250 nan 0.000 0.440 25 N N 3.793 122.503 118.700 0.017 0.000 2.488 25 N HA 0.037 4.777 4.740 0.000 0.000 0.274 25 N C 0.542 176.061 175.510 0.014 0.000 1.111 25 N CA 0.163 53.222 53.050 0.014 0.000 0.974 25 N CB 1.778 40.271 38.487 0.011 0.000 1.089 25 N HN 0.708 nan 8.380 nan 0.000 0.465 26 K N 4.329 124.737 120.400 0.013 0.000 1.965 26 K HA -0.110 4.210 4.320 0.000 0.000 0.218 26 K C 1.638 178.244 176.600 0.011 0.000 1.048 26 K CA 1.857 58.151 56.287 0.012 0.000 0.960 26 K CB -0.246 32.260 32.500 0.010 0.000 0.732 26 K HN 0.603 nan 8.250 nan 0.000 0.444 27 R N -0.027 120.478 120.500 0.009 0.000 2.117 27 R HA -0.130 4.210 4.340 0.000 0.000 0.243 27 R C 2.383 178.688 176.300 0.009 0.000 1.143 27 R CA 2.044 58.149 56.100 0.008 0.000 0.968 27 R CB -0.989 29.315 30.300 0.007 0.000 0.863 27 R HN 0.669 nan 8.270 nan 0.000 0.444 28 T N -0.940 113.619 114.554 0.009 0.000 2.684 28 T HA -0.119 4.231 4.350 0.000 0.000 0.267 28 T C 0.662 175.368 174.700 0.011 0.000 1.036 28 T CA 1.106 63.211 62.100 0.010 0.000 1.148 28 T CB 0.076 68.950 68.868 0.010 0.000 0.863 28 T HN -0.018 nan 8.240 nan 0.000 0.436 29 K N 1.271 121.679 120.400 0.012 0.000 2.619 29 K HA 0.320 4.640 4.320 0.000 0.000 0.251 29 K C -2.762 173.847 176.600 0.014 0.000 0.987 29 K CA -1.726 54.569 56.287 0.013 0.000 0.844 29 K CB 2.646 35.155 32.500 0.015 0.000 1.237 29 K HN -0.021 nan 8.250 nan 0.000 0.447 30 P HA -0.109 nan 4.420 nan 0.000 0.215 30 P C -0.088 177.221 177.300 0.015 0.000 1.160 30 P CA 0.811 63.918 63.100 0.013 0.000 0.869 30 P CB 0.168 31.875 31.700 0.010 0.000 0.782 31 E N 2.159 122.368 120.200 0.015 0.000 2.414 31 E HA -0.029 4.321 4.350 0.000 0.000 0.263 31 E C -0.284 176.329 176.600 0.021 0.000 1.000 31 E CA 0.222 56.632 56.400 0.016 0.000 0.914 31 E CB 0.434 30.143 29.700 0.015 0.000 0.948 31 E HN 0.189 nan 8.360 nan 0.000 0.444 32 K N 1.351 121.765 120.400 0.023 0.000 2.402 32 K HA 0.029 4.349 4.320 0.000 0.000 0.265 32 K C -0.137 176.484 176.600 0.035 0.000 0.978 32 K CA -0.299 56.006 56.287 0.030 0.000 0.913 32 K CB 0.196 32.714 32.500 0.030 0.000 0.954 32 K HN 0.302 nan 8.250 nan 0.000 0.511 33 L N 2.641 123.892 121.223 0.046 0.000 2.276 33 L HA 0.203 4.543 4.340 0.000 0.000 0.286 33 L C -0.606 176.301 176.870 0.061 0.000 1.024 33 L CA 0.223 55.094 54.840 0.052 0.000 0.826 33 L CB 0.909 43.004 42.059 0.060 0.000 1.211 33 L HN 0.517 nan 8.230 nan 0.000 0.422 34 E N 3.850 124.081 120.200 0.051 0.000 2.214 34 E HA 0.712 5.062 4.350 0.000 0.000 0.274 34 E C 0.018 176.651 176.600 0.054 0.000 0.977 34 E CA -0.301 56.133 56.400 0.056 0.000 0.827 34 E CB 1.519 31.243 29.700 0.040 0.000 1.130 34 E HN 0.520 nan 8.360 nan 0.000 0.394 35 L N -1.012 120.248 121.223 0.063 0.000 4.496 35 L HA 0.372 4.712 4.340 0.000 0.000 0.451 35 L C -0.812 176.092 176.870 0.055 0.000 1.083 35 L CA -0.907 53.964 54.840 0.052 0.000 1.633 35 L CB -0.348 41.742 42.059 0.052 0.000 1.550 35 L HN 0.346 nan 8.230 nan 0.000 0.593 36 K N 2.011 122.459 120.400 0.080 0.000 7.156 36 K HA -0.054 4.266 4.320 0.000 0.000 0.723 36 K C -1.034 175.642 176.600 0.126 0.000 2.501 36 K CA 0.925 57.276 56.287 0.106 0.000 1.807 36 K CB -0.072 32.460 32.500 0.053 0.000 1.947 36 K HN 0.259 nan 8.250 nan 0.000 0.300 37 K N 2.853 123.372 120.400 0.197 0.000 2.501 37 K HA 0.315 4.635 4.320 0.000 0.000 0.252 37 K C -0.421 176.301 176.600 0.204 0.000 0.934 37 K CA -0.856 55.474 56.287 0.072 0.000 0.797 37 K CB 1.132 33.258 32.500 -0.625 0.000 1.270 37 K HN 0.368 nan 8.250 nan 0.000 0.431 38 F N 2.934 122.876 119.950 -0.013 0.000 2.640 38 F HA 0.005 4.532 4.527 0.000 0.000 0.329 38 F C 0.479 176.202 175.800 -0.128 0.000 1.224 38 F CA 0.990 58.785 58.000 -0.340 0.000 1.373 38 F CB 0.586 39.273 39.000 -0.521 0.000 1.129 38 F HN 0.595 nan 8.300 nan 0.000 0.610 39 D N 2.452 122.290 120.400 -0.937 0.000 2.803 39 D HA 0.215 4.855 4.640 0.000 0.000 0.218 39 D C -2.834 173.056 176.300 -0.684 0.000 1.245 39 D CA -1.743 51.941 54.000 -0.525 0.000 0.821 39 D CB 1.625 42.326 40.800 -0.165 0.000 1.626 39 D HN 0.119 nan 8.370 nan 0.000 0.487 40 P HA 0.034 nan 4.420 nan 0.000 0.233 40 P C 1.238 178.466 177.300 -0.120 0.000 1.167 40 P CA 0.340 63.391 63.100 -0.081 0.000 0.770 40 P CB 0.452 32.111 31.700 -0.068 0.000 0.837 41 V N -1.851 117.962 119.914 -0.168 0.000 3.471 41 V HA 0.022 4.142 4.120 0.000 0.000 0.258 41 V C 1.686 177.714 176.094 -0.111 0.000 1.192 41 V CA 0.941 63.187 62.300 -0.091 0.000 1.116 41 V CB -0.057 31.745 31.823 -0.035 0.000 0.792 41 V HN -0.071 nan 8.190 nan 0.000 0.459 42 V N -0.971 118.826 119.914 -0.194 0.000 3.432 42 V HA 0.276 4.396 4.120 0.000 0.000 0.298 42 V C 1.361 177.316 176.094 -0.231 0.000 1.464 42 V CA 0.100 62.291 62.300 -0.182 0.000 1.046 42 V CB -0.085 31.633 31.823 -0.176 0.000 0.887 42 V HN 0.496 nan 8.190 nan 0.000 0.441 43 R N -0.365 119.938 120.500 -0.328 0.000 4.023 43 R HA -0.212 4.128 4.340 0.000 0.000 0.368 43 R C 0.792 176.921 176.300 -0.285 0.000 1.187 43 R CA 1.335 57.297 56.100 -0.230 0.000 1.089 43 R CB -0.846 29.439 30.300 -0.025 0.000 1.574 43 R HN 0.464 nan 8.270 nan 0.000 0.564 44 Q N -0.542 118.980 119.800 -0.463 0.000 2.572 44 Q HA 0.316 4.656 4.340 0.000 0.000 0.284 44 Q C -1.036 174.739 176.000 -0.375 0.000 1.091 44 Q CA -0.699 54.952 55.803 -0.253 0.000 0.840 44 Q CB 1.466 30.139 28.738 -0.109 0.000 1.433 44 Q HN 0.285 nan 8.270 nan 0.000 0.471 45 H N -0.251 118.784 119.070 -0.059 0.000 2.741 45 H HA 0.405 4.961 4.556 0.000 0.000 0.282 45 H C -0.394 174.923 175.328 -0.018 0.000 1.122 45 H CA -0.168 55.883 56.048 0.005 0.000 1.293 45 H CB 0.947 30.765 29.762 0.093 0.000 1.415 45 H HN 0.085 nan 8.280 nan 0.000 0.472 46 V N 4.326 124.287 119.914 0.079 0.000 2.966 46 V HA 0.198 4.318 4.120 0.000 0.000 0.317 46 V C -0.105 176.035 176.094 0.076 0.000 1.070 46 V CA -0.827 61.487 62.300 0.023 0.000 1.008 46 V CB 1.132 32.897 31.823 -0.098 0.000 1.070 46 V HN 0.598 nan 8.190 nan 0.000 0.457 47 I N 4.725 125.301 120.570 0.009 0.000 2.213 47 I HA 0.232 4.402 4.170 0.000 0.000 0.295 47 I C -0.347 175.777 176.117 0.011 0.000 1.172 47 I CA 0.089 61.408 61.300 0.031 0.000 1.443 47 I CB -1.027 36.976 38.000 0.006 0.000 1.491 47 I HN 0.382 nan 8.210 nan 0.000 0.652 48 Y N 5.751 126.032 120.300 -0.031 0.000 2.712 48 Y HA 0.113 4.663 4.550 0.000 0.000 0.333 48 Y C 1.093 176.984 175.900 -0.015 0.000 1.225 48 Y CA 0.564 58.640 58.100 -0.040 0.000 1.499 48 Y CB 0.452 38.844 38.460 -0.112 0.000 1.288 48 Y HN 0.535 nan 8.280 nan 0.000 0.575 49 K N 1.684 122.154 120.400 0.117 0.000 2.283 49 K HA 0.590 4.910 4.320 0.000 0.000 0.257 49 K C -1.020 175.637 176.600 0.096 0.000 1.066 49 K CA -1.132 55.206 56.287 0.085 0.000 0.891 49 K CB 1.946 34.465 32.500 0.031 0.000 1.438 49 K HN 0.536 nan 8.250 nan 0.000 0.464 50 E N -1.047 119.193 120.200 0.067 0.000 7.681 50 E HA -0.204 4.146 4.350 0.000 0.000 0.461 50 E C -1.727 174.919 176.600 0.077 0.000 0.454 50 E CA 0.861 57.298 56.400 0.061 0.000 0.808 50 E CB -0.701 29.032 29.700 0.054 0.000 0.972 50 E HN 1.057 nan 8.360 nan 0.000 0.263 51 A N 4.418 127.273 122.820 0.059 0.000 3.124 51 A HA 0.400 4.720 4.320 0.000 0.000 0.204 51 A C -0.018 177.591 177.584 0.042 0.000 1.231 51 A CA 0.663 52.736 52.037 0.060 0.000 1.295 51 A CB 0.179 19.217 19.000 0.064 0.000 1.221 51 A HN 0.618 nan 8.150 nan 0.000 0.744 52 K N 0.000 120.421 120.400 0.034 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.301 56.287 0.024 0.000 0.000 52 K CB 0.000 32.514 32.500 0.023 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000