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 3ep9_1_B DATA FIRST_RESID 5 DATA SEQUENCE HFFEGTEKLL EVWFSXXXXX XXQGSGDLRT IPRSEWDILL KDVQCSIISV DATA SEQUENCE TKTDKQEAYV LSE 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.470 175.328 0.236 0.000 0.993 5 H CA 0.000 56.130 56.048 0.138 0.000 1.023 5 H CB 0.000 29.815 29.762 0.088 0.000 1.292 6 F N 5.053 124.712 119.950 -0.485 0.000 2.688 6 F HA 0.573 5.100 4.527 -0.000 0.000 0.308 6 F C -2.486 173.238 175.800 -0.127 0.000 1.117 6 F CA -0.706 57.213 58.000 -0.135 0.000 0.976 6 F CB 1.516 40.480 39.000 -0.059 0.000 1.291 6 F HN 0.385 nan 8.300 nan 0.000 0.439 7 F N 3.626 122.793 119.950 -1.305 0.000 2.601 7 F HA 0.547 5.074 4.527 -0.000 0.000 0.309 7 F C -1.396 173.634 175.800 -1.283 0.000 1.089 7 F CA -0.609 56.838 58.000 -0.922 0.000 0.940 7 F CB 1.881 40.674 39.000 -0.345 0.000 1.273 7 F HN 0.533 nan 8.300 nan 0.000 0.450 8 E N 2.548 121.840 120.200 -1.513 0.000 2.035 8 E HA 0.406 4.756 4.350 -0.000 0.000 0.271 8 E C 0.723 176.833 176.600 -0.816 0.000 0.953 8 E CA 0.122 56.018 56.400 -0.839 0.000 0.777 8 E CB 1.042 30.538 29.700 -0.340 0.000 1.104 8 E HN 0.800 nan 8.360 nan 0.000 0.408 9 G N 3.110 111.698 108.800 -0.354 0.000 2.422 9 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 9 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 9 G C 0.608 175.460 174.900 -0.081 0.000 1.140 9 G CA 0.273 45.322 45.100 -0.085 0.000 0.775 9 G HN 0.526 nan 8.290 nan 0.000 0.545 10 T N 2.073 116.577 114.554 -0.084 0.000 2.849 10 T HA 0.219 4.569 4.350 -0.000 0.000 0.289 10 T C 0.051 174.717 174.700 -0.057 0.000 1.010 10 T CA 0.607 62.680 62.100 -0.045 0.000 1.161 10 T CB 0.643 69.496 68.868 -0.025 0.000 0.989 10 T HN 0.408 nan 8.240 nan 0.000 0.523 11 E N 2.184 122.367 120.200 -0.028 0.000 2.239 11 E HA 0.498 4.848 4.350 -0.000 0.000 0.261 11 E C -0.188 176.401 176.600 -0.017 0.000 1.016 11 E CA -0.907 55.479 56.400 -0.023 0.000 0.882 11 E CB 1.173 30.869 29.700 -0.006 0.000 1.190 11 E HN 0.414 nan 8.360 nan 0.000 0.415 12 K N 0.768 121.159 120.400 -0.014 0.000 2.221 12 K HA 0.534 4.853 4.320 -0.000 0.000 0.258 12 K C -1.325 175.271 176.600 -0.006 0.000 0.944 12 K CA -0.940 55.341 56.287 -0.010 0.000 0.823 12 K CB 1.360 33.853 32.500 -0.010 0.000 1.113 12 K HN 0.169 nan 8.250 nan 0.000 0.431 13 L N 3.852 125.074 121.223 -0.003 0.000 2.409 13 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 13 L C -1.951 174.920 176.870 0.001 0.000 0.980 13 L CA -0.862 53.978 54.840 -0.001 0.000 0.826 13 L CB 1.646 43.708 42.059 0.004 0.000 1.268 13 L HN 0.574 nan 8.230 nan 0.000 0.407 14 L N 4.281 125.502 121.223 -0.003 0.000 2.381 14 L HA 0.658 4.998 4.340 -0.000 0.000 0.274 14 L C -1.101 175.766 176.870 -0.004 0.000 0.988 14 L CA 0.031 54.871 54.840 -0.000 0.000 0.824 14 L CB 1.766 43.825 42.059 -0.001 0.000 1.263 14 L HN 0.798 nan 8.230 nan 0.000 0.410 15 E N 3.916 124.122 120.200 0.009 0.000 2.246 15 E HA 0.706 5.056 4.350 -0.000 0.000 0.266 15 E C -1.982 174.626 176.600 0.014 0.000 0.880 15 E CA -0.686 55.722 56.400 0.013 0.000 0.762 15 E CB 2.010 31.759 29.700 0.082 0.000 1.180 15 E HN 0.483 nan 8.360 nan 0.000 0.416 16 V N 4.151 124.026 119.914 -0.066 0.000 2.686 16 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 16 V C -1.323 174.616 176.094 -0.259 0.000 1.065 16 V CA -0.807 61.400 62.300 -0.156 0.000 0.894 16 V CB 1.349 32.996 31.823 -0.294 0.000 1.004 16 V HN 0.657 nan 8.190 nan 0.000 0.424 17 W N 3.901 125.027 121.300 -0.290 0.000 2.417 17 W HA 0.771 5.431 4.660 -0.000 0.000 0.315 17 W C -0.470 175.886 176.519 -0.271 0.000 1.045 17 W CA -0.530 56.724 57.345 -0.151 0.000 1.221 17 W CB 1.256 30.679 29.460 -0.061 0.000 1.309 17 W HN 0.370 nan 8.180 nan 0.000 0.453 18 F N 2.092 122.153 119.950 0.185 0.000 2.411 18 F HA 0.618 5.145 4.527 -0.000 0.000 0.324 18 F C 1.262 177.141 175.800 0.132 0.000 1.086 18 F CA -0.444 57.632 58.000 0.126 0.000 1.028 18 F CB 1.065 40.107 39.000 0.070 0.000 1.284 18 F HN 0.374 nan 8.300 nan 0.000 0.501 28 G N 2.441 111.226 108.800 -0.024 0.000 2.952 28 G HA2 -0.516 3.444 3.960 -0.000 0.000 0.346 28 G HA3 -0.516 3.444 3.960 -0.000 0.000 0.346 28 G C 0.859 175.738 174.900 -0.034 0.000 1.191 28 G CA 2.570 47.648 45.100 -0.037 0.000 0.961 28 G HN 0.931 nan 8.290 nan 0.000 0.588 29 S N -2.542 113.138 115.700 -0.035 0.000 2.364 29 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 29 S C 2.460 177.049 174.600 -0.018 0.000 1.016 29 S CA 1.387 59.571 58.200 -0.027 0.000 1.332 29 S CB 0.373 63.552 63.200 -0.035 0.000 1.056 29 S HN 2.770 nan 8.310 nan 0.000 0.525 30 G N 1.471 110.257 108.800 -0.024 0.000 2.148 30 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.254 30 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.254 30 G C -0.411 174.487 174.900 -0.004 0.000 0.981 30 G CA 0.478 45.574 45.100 -0.007 0.000 0.670 30 G HN 0.807 nan 8.290 nan 0.000 0.528 31 D N -0.652 119.735 120.400 -0.021 0.000 2.936 31 D HA 0.408 5.048 4.640 -0.000 0.000 0.238 31 D C 1.546 177.830 176.300 -0.027 0.000 1.248 31 D CA -0.718 53.277 54.000 -0.010 0.000 0.903 31 D CB 1.165 41.968 40.800 0.006 0.000 1.544 31 D HN -0.016 nan 8.370 nan 0.000 0.543 32 L N 2.821 124.031 121.223 -0.021 0.000 2.265 32 L HA -0.021 4.318 4.340 -0.000 0.000 0.215 32 L C 2.202 179.122 176.870 0.083 0.000 1.117 32 L CA 0.707 55.543 54.840 -0.007 0.000 0.782 32 L CB -0.099 41.972 42.059 0.020 0.000 0.914 32 L HN 0.226 nan 8.230 nan 0.000 0.441 33 R N -0.743 119.808 120.500 0.086 0.000 2.328 33 R HA -0.067 4.273 4.340 -0.000 0.000 0.207 33 R C 2.081 178.433 176.300 0.085 0.000 1.056 33 R CA 0.959 57.139 56.100 0.133 0.000 1.016 33 R CB -0.378 29.983 30.300 0.100 0.000 0.872 33 R HN 0.278 nan 8.270 nan 0.000 0.471 34 T N 1.340 115.905 114.554 0.018 0.000 2.821 34 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 34 T C 0.947 175.603 174.700 -0.074 0.000 1.046 34 T CA 0.627 62.711 62.100 -0.026 0.000 1.139 34 T CB -0.065 68.771 68.868 -0.053 0.000 0.871 34 T HN 0.120 nan 8.240 nan 0.000 0.454 35 I N 4.170 124.658 120.570 -0.136 0.000 2.821 35 I HA 0.029 4.199 4.170 -0.000 0.000 0.294 35 I C -1.816 174.105 176.117 -0.327 0.000 1.210 35 I CA -1.342 59.750 61.300 -0.348 0.000 1.430 35 I CB 0.063 37.648 38.000 -0.691 0.000 1.356 35 I HN 0.091 nan 8.210 nan 0.000 0.563 36 P HA 0.092 nan 4.420 nan 0.000 0.274 36 P C 0.162 177.347 177.300 -0.193 0.000 1.231 36 P CA -0.554 62.439 63.100 -0.178 0.000 0.790 36 P CB 0.963 32.583 31.700 -0.133 0.000 0.951 37 R N 2.753 123.285 120.500 0.053 0.000 2.139 37 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 37 R C 2.049 178.425 176.300 0.127 0.000 1.145 37 R CA 2.496 58.729 56.100 0.221 0.000 0.976 37 R CB -1.533 28.897 30.300 0.216 0.000 0.866 37 R HN 0.589 nan 8.270 nan 0.000 0.449 38 S N -0.085 115.628 115.700 0.023 0.000 2.383 38 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 38 S C 1.551 176.138 174.600 -0.022 0.000 1.026 38 S CA 0.934 59.139 58.200 0.009 0.000 0.981 38 S CB -0.259 62.932 63.200 -0.016 0.000 0.818 38 S HN 0.331 nan 8.310 nan 0.000 0.472 39 E N 0.856 120.977 120.200 -0.130 0.000 2.107 39 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 39 E C 1.681 178.229 176.600 -0.087 0.000 0.982 39 E CA 0.798 57.082 56.400 -0.193 0.000 0.809 39 E CB -0.413 29.049 29.700 -0.397 0.000 0.756 39 E HN 0.778 nan 8.360 nan 0.000 0.459 40 W N 1.938 123.214 121.300 -0.039 0.000 2.355 40 W HA -0.170 4.490 4.660 -0.000 0.000 0.309 40 W C 2.013 178.507 176.519 -0.042 0.000 1.206 40 W CA 0.517 57.820 57.345 -0.069 0.000 1.284 40 W CB -0.079 29.320 29.460 -0.103 0.000 1.145 40 W HN 0.026 nan 8.180 nan 0.000 0.502 41 D N 0.365 120.908 120.400 0.238 0.000 2.149 41 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 41 D C 1.943 178.302 176.300 0.097 0.000 0.990 41 D CA 1.538 55.622 54.000 0.141 0.000 0.839 41 D CB -0.569 40.296 40.800 0.108 0.000 0.948 41 D HN 0.246 nan 8.370 nan 0.000 0.460 42 I N 0.716 121.333 120.570 0.077 0.000 2.163 42 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 42 I C 2.656 178.809 176.117 0.060 0.000 1.081 42 I CA 0.546 61.875 61.300 0.048 0.000 1.353 42 I CB -0.238 37.771 38.000 0.015 0.000 1.054 42 I HN -0.031 nan 8.210 nan 0.000 0.407 43 L N 0.781 122.056 121.223 0.086 0.000 2.042 43 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 43 L C 2.435 179.359 176.870 0.091 0.000 1.076 43 L CA 1.660 56.560 54.840 0.101 0.000 0.749 43 L CB -0.129 42.036 42.059 0.177 0.000 0.893 43 L HN 0.212 nan 8.230 nan 0.000 0.432 44 L N -0.382 120.901 121.223 0.100 0.000 2.291 44 L HA -0.184 4.156 4.340 -0.000 0.000 0.214 44 L C 2.577 179.477 176.870 0.049 0.000 1.120 44 L CA 0.884 55.759 54.840 0.059 0.000 0.799 44 L CB -0.544 41.542 42.059 0.045 0.000 0.925 44 L HN 0.303 nan 8.230 nan 0.000 0.446 45 K N 0.398 120.829 120.400 0.053 0.000 2.097 45 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 45 K C 1.458 178.079 176.600 0.036 0.000 1.050 45 K CA 1.501 57.813 56.287 0.042 0.000 0.938 45 K CB 0.096 32.620 32.500 0.040 0.000 0.718 45 K HN 0.221 nan 8.250 nan 0.000 0.442 46 D N 0.536 120.958 120.400 0.036 0.000 2.144 46 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 46 D C 1.510 177.828 176.300 0.030 0.000 0.984 46 D CA 1.370 55.388 54.000 0.031 0.000 0.834 46 D CB -0.085 40.734 40.800 0.031 0.000 0.955 46 D HN 0.245 nan 8.370 nan 0.000 0.465 47 V N -1.581 118.352 119.914 0.032 0.000 3.416 47 V HA 0.146 4.266 4.120 -0.000 0.000 0.334 47 V C -0.029 176.083 176.094 0.030 0.000 1.271 47 V CA -0.165 62.152 62.300 0.028 0.000 1.274 47 V CB -1.176 30.663 31.823 0.026 0.000 1.153 47 V HN 0.107 nan 8.190 nan 0.000 0.433 48 Q N -0.861 118.958 119.800 0.032 0.000 2.494 48 Q HA -0.195 4.145 4.340 -0.000 0.000 0.272 48 Q C 0.256 176.281 176.000 0.040 0.000 1.145 48 Q CA 0.957 56.782 55.803 0.036 0.000 0.943 48 Q CB -2.459 26.302 28.738 0.039 0.000 1.338 48 Q HN 1.152 nan 8.270 nan 0.000 0.492 49 C N -3.327 115.995 119.300 0.037 0.000 3.323 49 C HA 0.955 5.415 4.460 -0.000 0.000 0.324 49 C C -0.152 174.859 174.990 0.035 0.000 1.428 49 C CA -0.100 58.940 59.018 0.036 0.000 1.368 49 C CB 2.174 29.935 27.740 0.035 0.000 1.731 49 C HN 0.545 nan 8.230 nan 0.000 0.455 50 S N -0.232 115.488 115.700 0.034 0.000 2.638 50 S HA 0.757 5.227 4.470 -0.000 0.000 0.274 50 S C -1.117 173.508 174.600 0.043 0.000 1.157 50 S CA -0.753 57.471 58.200 0.041 0.000 0.826 50 S CB 0.753 63.978 63.200 0.041 0.000 1.139 50 S HN 0.910 nan 8.310 nan 0.000 0.474 51 I N 1.702 122.310 120.570 0.064 0.000 2.441 51 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 51 I C 0.898 177.052 176.117 0.062 0.000 1.049 51 I CA -0.560 60.791 61.300 0.085 0.000 1.381 51 I CB 0.926 39.022 38.000 0.160 0.000 1.409 51 I HN 0.794 nan 8.210 nan 0.000 0.523 52 I N 1.247 121.843 120.570 0.044 0.000 4.227 52 I HA 0.359 4.528 4.170 -0.000 0.000 0.334 52 I C 0.422 176.545 176.117 0.009 0.000 1.341 52 I CA 0.072 61.385 61.300 0.022 0.000 1.123 52 I CB 0.810 38.816 38.000 0.010 0.000 1.097 52 I HN 0.485 nan 8.210 nan 0.000 0.399 53 S N 0.449 116.154 115.700 0.008 0.000 2.558 53 S HA 0.672 5.142 4.470 -0.000 0.000 0.277 53 S C -1.364 173.185 174.600 -0.084 0.000 1.143 53 S CA -0.401 57.781 58.200 -0.030 0.000 0.865 53 S CB 2.079 65.261 63.200 -0.030 0.000 1.102 53 S HN 0.049 nan 8.310 nan 0.000 0.454 54 V N 3.042 122.862 119.914 -0.157 0.000 2.686 54 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 54 V C -0.646 175.294 176.094 -0.257 0.000 1.065 54 V CA -0.551 61.541 62.300 -0.346 0.000 0.894 54 V CB 2.017 33.565 31.823 -0.459 0.000 1.004 54 V HN 0.902 nan 8.190 nan 0.000 0.424 55 T N 4.775 119.168 114.554 -0.268 0.000 2.965 55 T HA 0.449 4.799 4.350 -0.000 0.000 0.306 55 T C -0.473 174.131 174.700 -0.160 0.000 0.991 55 T CA -0.703 61.299 62.100 -0.163 0.000 1.001 55 T CB 1.156 69.962 68.868 -0.104 0.000 0.984 55 T HN 0.606 nan 8.240 nan 0.000 0.446 56 K N 1.754 122.079 120.400 -0.126 0.000 2.139 56 K HA 0.841 5.160 4.320 -0.000 0.000 0.243 56 K C 0.301 176.873 176.600 -0.046 0.000 0.983 56 K CA -0.914 55.322 56.287 -0.085 0.000 0.890 56 K CB 1.445 33.903 32.500 -0.069 0.000 1.090 56 K HN 0.698 nan 8.250 nan 0.000 0.445 57 T N -3.521 111.018 114.554 -0.025 0.000 2.762 57 T HA 0.155 4.505 4.350 -0.000 0.000 0.301 57 T C 0.338 175.038 174.700 -0.001 0.000 1.299 57 T CA -0.813 61.280 62.100 -0.012 0.000 1.005 57 T CB 1.217 70.079 68.868 -0.010 0.000 1.377 57 T HN 0.416 nan 8.240 nan 0.000 0.504 58 D N 0.598 121.000 120.400 0.003 0.000 2.127 58 D HA -0.126 4.514 4.640 -0.000 0.000 0.190 58 D C 1.653 177.962 176.300 0.015 0.000 1.000 58 D CA 1.722 55.728 54.000 0.009 0.000 0.839 58 D CB 0.089 40.896 40.800 0.010 0.000 0.955 58 D HN 0.600 nan 8.370 nan 0.000 0.446 59 K N -0.515 119.895 120.400 0.015 0.000 2.323 59 K HA 0.119 4.439 4.320 -0.000 0.000 0.197 59 K C 1.012 177.621 176.600 0.015 0.000 1.043 59 K CA 0.194 56.493 56.287 0.019 0.000 0.997 59 K CB 0.779 33.294 32.500 0.025 0.000 0.807 59 K HN 0.104 nan 8.250 nan 0.000 0.497 60 Q N 0.297 120.104 119.800 0.011 0.000 2.435 60 Q HA 0.198 4.538 4.340 -0.000 0.000 0.282 60 Q C -1.765 174.241 176.000 0.011 0.000 1.020 60 Q CA -0.529 55.280 55.803 0.010 0.000 0.820 60 Q CB 2.542 31.281 28.738 0.001 0.000 1.436 60 Q HN 0.031 nan 8.270 nan 0.000 0.395 61 E N 0.636 120.858 120.200 0.037 0.000 2.187 61 E HA 0.687 5.037 4.350 -0.000 0.000 0.268 61 E C -1.441 175.196 176.600 0.062 0.000 0.896 61 E CA -0.742 55.672 56.400 0.025 0.000 0.766 61 E CB 1.962 31.724 29.700 0.103 0.000 1.142 61 E HN 0.507 nan 8.360 nan 0.000 0.408 62 A N 3.179 125.971 122.820 -0.047 0.000 2.331 62 A HA 0.613 4.933 4.320 -0.000 0.000 0.320 62 A C -1.557 175.985 177.584 -0.069 0.000 1.138 62 A CA -0.561 51.488 52.037 0.020 0.000 0.790 62 A CB 0.442 19.433 19.000 -0.015 0.000 1.206 62 A HN 0.508 nan 8.150 nan 0.000 0.470 63 Y N 0.910 121.142 120.300 -0.114 0.000 2.429 63 Y HA 0.528 5.078 4.550 -0.000 0.000 0.342 63 Y C 0.046 175.895 175.900 -0.085 0.000 1.004 63 Y CA -1.164 56.871 58.100 -0.108 0.000 1.075 63 Y CB 1.990 40.349 38.460 -0.169 0.000 1.214 63 Y HN 0.367 nan 8.280 nan 0.000 0.455 64 V N 5.264 125.221 119.914 0.072 0.000 2.398 64 V HA 0.431 4.551 4.120 -0.000 0.000 0.286 64 V C -0.044 176.075 176.094 0.042 0.000 1.026 64 V CA -0.726 61.596 62.300 0.035 0.000 0.868 64 V CB 0.910 32.737 31.823 0.007 0.000 0.982 64 V HN 0.591 nan 8.190 nan 0.000 0.443 65 L N 3.347 124.587 121.223 0.028 0.000 2.376 65 L HA 0.829 5.169 4.340 -0.000 0.000 0.267 65 L C 0.183 177.066 176.870 0.020 0.000 1.035 65 L CA -0.396 54.459 54.840 0.024 0.000 0.800 65 L CB 1.710 43.774 42.059 0.009 0.000 1.290 65 L HN 0.629 nan 8.230 nan 0.000 0.462 66 S N -0.915 114.798 115.700 0.022 0.000 2.550 66 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 66 S C -1.068 173.548 174.600 0.028 0.000 1.145 66 S CA -0.669 57.540 58.200 0.016 0.000 0.852 66 S CB 1.923 65.123 63.200 0.001 0.000 1.119 66 S HN 0.672 nan 8.310 nan 0.000 0.465 67 E N 0.000 120.217 120.200 0.029 0.000 2.725 67 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 67 E CA 0.000 56.433 56.400 0.055 0.000 0.976 67 E CB 0.000 29.770 29.700 0.117 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440