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 2ey4_1_F DATA FIRST_RESID 4 DATA SEQUENCE RIRKCPKCGR YTLKEVCPVC GEKTKVAHPP RFSPEDPYGE YRRRWKREVL DATA SEQUENCE GI 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.358 176.300 0.096 0.000 0.893 4 R CA 0.000 56.152 56.100 0.087 0.000 0.921 4 R CB 0.000 30.343 30.300 0.072 0.000 0.687 5 I N 3.959 124.608 120.570 0.132 0.000 2.618 5 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 5 I C 0.222 176.390 176.117 0.084 0.000 1.146 5 I CA 0.682 62.048 61.300 0.110 0.000 1.425 5 I CB 0.317 38.368 38.000 0.084 0.000 1.383 5 I HN -0.039 nan 8.210 nan 0.000 0.562 6 R N 5.363 125.913 120.500 0.083 0.000 2.867 6 R HA 0.689 5.029 4.340 -0.000 0.000 0.268 6 R C -0.977 175.256 176.300 -0.112 0.000 1.014 6 R CA -1.112 54.987 56.100 -0.002 0.000 0.946 6 R CB 2.662 32.960 30.300 -0.004 0.000 1.208 6 R HN 0.470 nan 8.270 nan 0.000 0.477 7 K N 0.610 120.870 120.400 -0.234 0.000 2.512 7 K HA 0.530 4.850 4.320 -0.000 0.000 0.263 7 K C -1.502 174.958 176.600 -0.233 0.000 0.966 7 K CA -0.745 55.290 56.287 -0.421 0.000 0.851 7 K CB 1.794 33.843 32.500 -0.752 0.000 1.395 7 K HN 0.838 nan 8.250 nan 0.000 0.440 8 C N 1.128 120.304 119.300 -0.207 0.000 2.408 8 C HA 0.627 5.087 4.460 -0.000 0.000 0.321 8 C C -2.542 172.382 174.990 -0.110 0.000 1.245 8 C CA -2.599 56.346 59.018 -0.122 0.000 1.523 8 C CB 0.702 28.392 27.740 -0.083 0.000 2.178 8 C HN 0.586 nan 8.230 nan 0.000 0.488 9 P HA 0.032 nan 4.420 nan 0.000 0.267 9 P C 0.059 177.332 177.300 -0.045 0.000 1.201 9 P CA 0.575 63.641 63.100 -0.057 0.000 0.775 9 P CB 0.350 32.027 31.700 -0.038 0.000 0.854 10 K N 0.327 120.706 120.400 -0.035 0.000 3.602 10 K HA -0.237 4.083 4.320 -0.000 0.000 0.274 10 K C 0.376 176.960 176.600 -0.026 0.000 0.864 10 K CA 0.876 57.148 56.287 -0.025 0.000 0.682 10 K CB -1.657 30.833 32.500 -0.016 0.000 1.576 10 K HN 0.704 nan 8.250 nan 0.000 0.447 11 C N -2.711 116.567 119.300 -0.036 0.000 5.362 11 C HA 0.143 4.603 4.460 -0.000 0.000 0.423 11 C C 1.485 176.450 174.990 -0.042 0.000 0.913 11 C CA 1.265 60.264 59.018 -0.033 0.000 2.429 11 C CB -0.145 27.573 27.740 -0.037 0.000 2.750 11 C HN 1.029 nan 8.230 nan 0.000 0.380 12 G N 2.276 111.031 108.800 -0.076 0.000 2.269 12 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.277 12 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.277 12 G C 0.048 174.880 174.900 -0.113 0.000 1.008 12 G CA 1.151 46.186 45.100 -0.109 0.000 0.774 12 G HN 0.968 nan 8.290 nan 0.000 0.511 13 R N -0.458 119.981 120.500 -0.101 0.000 2.308 13 R HA 0.541 4.881 4.340 -0.000 0.000 0.305 13 R C -0.258 175.978 176.300 -0.107 0.000 1.053 13 R CA -0.683 55.395 56.100 -0.037 0.000 0.957 13 R CB 0.267 30.561 30.300 -0.010 0.000 1.022 13 R HN 0.168 nan 8.270 nan 0.000 0.461 14 Y N 2.303 122.591 120.300 -0.020 0.000 2.299 14 Y HA 0.317 4.867 4.550 -0.000 0.000 0.326 14 Y C 0.905 176.795 175.900 -0.017 0.000 1.164 14 Y CA 0.568 58.653 58.100 -0.025 0.000 1.234 14 Y CB 1.977 40.418 38.460 -0.031 0.000 1.219 14 Y HN 0.663 nan 8.280 nan 0.000 0.497 15 T N 1.974 116.594 114.554 0.110 0.000 2.739 15 T HA 0.383 4.733 4.350 -0.000 0.000 0.303 15 T C -0.179 174.556 174.700 0.059 0.000 1.389 15 T CA -0.626 61.514 62.100 0.068 0.000 1.001 15 T CB 0.593 69.477 68.868 0.028 0.000 1.436 15 T HN 0.588 nan 8.240 nan 0.000 0.500 16 L N 0.429 121.678 121.223 0.043 0.000 2.556 16 L HA 0.396 4.736 4.340 -0.000 0.000 0.226 16 L C 1.071 177.956 176.870 0.024 0.000 1.089 16 L CA -0.107 54.755 54.840 0.038 0.000 0.864 16 L CB -0.025 42.056 42.059 0.035 0.000 1.067 16 L HN 0.431 nan 8.230 nan 0.000 0.477 17 K N 0.621 121.032 120.400 0.018 0.000 2.180 17 K HA 0.069 4.389 4.320 -0.000 0.000 0.251 17 K C 0.515 177.117 176.600 0.004 0.000 1.014 17 K CA -0.158 56.135 56.287 0.010 0.000 0.913 17 K CB 0.678 33.183 32.500 0.007 0.000 1.008 17 K HN 0.016 nan 8.250 nan 0.000 0.490 18 E N 0.132 120.333 120.200 0.002 0.000 2.478 18 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 18 E C -0.191 176.405 176.600 -0.007 0.000 1.045 18 E CA 0.148 56.547 56.400 -0.002 0.000 0.868 18 E CB 0.333 30.032 29.700 -0.000 0.000 0.885 18 E HN 0.334 nan 8.360 nan 0.000 0.505 19 V N -0.359 119.551 119.914 -0.006 0.000 2.524 19 V HA 0.279 4.399 4.120 -0.000 0.000 0.297 19 V C 0.264 176.352 176.094 -0.009 0.000 1.035 19 V CA -1.925 60.370 62.300 -0.008 0.000 0.867 19 V CB 0.137 31.957 31.823 -0.005 0.000 1.004 19 V HN 0.242 nan 8.190 nan 0.000 0.426 20 C N 3.596 122.887 119.300 -0.015 0.000 2.563 20 C HA 0.261 4.721 4.460 -0.000 0.000 0.411 20 C C -0.452 174.533 174.990 -0.007 0.000 1.386 20 C CA 0.014 59.023 59.018 -0.015 0.000 1.703 20 C CB -0.123 27.602 27.740 -0.025 0.000 2.596 20 C HN 0.793 nan 8.230 nan 0.000 0.605 21 P HA -0.109 nan 4.420 nan 0.000 0.215 21 P C 1.840 179.139 177.300 -0.001 0.000 1.157 21 P CA 1.250 64.350 63.100 0.001 0.000 0.868 21 P CB -0.038 31.665 31.700 0.005 0.000 0.788 22 V N -0.305 119.608 119.914 -0.002 0.000 2.222 22 V HA -0.253 3.867 4.120 -0.000 0.000 0.240 22 V C 2.092 178.183 176.094 -0.004 0.000 1.040 22 V CA 1.849 64.147 62.300 -0.002 0.000 0.988 22 V CB -1.409 30.412 31.823 -0.003 0.000 0.633 22 V HN 0.168 nan 8.190 nan 0.000 0.452 23 C N 0.147 119.443 119.300 -0.008 0.000 2.051 23 C HA 0.544 5.004 4.460 -0.000 0.000 0.253 23 C C 1.901 176.887 174.990 -0.008 0.000 2.895 23 C CA 0.327 59.340 59.018 -0.009 0.000 1.758 23 C CB -0.816 26.916 27.740 -0.013 0.000 1.950 23 C HN 0.754 nan 8.230 nan 0.000 0.451 24 G N -1.085 107.710 108.800 -0.009 0.000 4.162 24 G HA2 0.228 4.188 3.960 -0.000 0.000 0.252 24 G HA3 0.228 4.188 3.960 -0.000 0.000 0.252 24 G C -0.184 174.711 174.900 -0.009 0.000 1.064 24 G CA -0.114 44.982 45.100 -0.007 0.000 0.850 24 G HN 0.735 nan 8.290 nan 0.000 0.454 25 E N 0.610 120.803 120.200 -0.013 0.000 2.442 25 E HA 0.124 4.474 4.350 -0.000 0.000 0.260 25 E C -0.134 176.456 176.600 -0.016 0.000 1.148 25 E CA 0.166 56.557 56.400 -0.015 0.000 0.976 25 E CB 0.971 30.659 29.700 -0.021 0.000 0.967 25 E HN 0.070 nan 8.360 nan 0.000 0.454 26 K N 2.351 122.742 120.400 -0.015 0.000 2.231 26 K HA 0.042 4.362 4.320 -0.000 0.000 0.275 26 K C -0.445 176.142 176.600 -0.022 0.000 1.105 26 K CA -0.256 56.022 56.287 -0.015 0.000 0.931 26 K CB 0.086 32.581 32.500 -0.010 0.000 1.296 26 K HN 0.543 nan 8.250 nan 0.000 0.446 27 T N 1.435 115.972 114.554 -0.028 0.000 2.906 27 T HA -0.023 4.327 4.350 -0.000 0.000 0.329 27 T C 0.003 174.680 174.700 -0.037 0.000 1.091 27 T CA -0.179 61.896 62.100 -0.043 0.000 1.127 27 T CB 0.462 69.304 68.868 -0.044 0.000 1.035 27 T HN 0.499 nan 8.240 nan 0.000 0.547 28 K N 1.077 121.446 120.400 -0.053 0.000 2.281 28 K HA 0.673 4.993 4.320 -0.000 0.000 0.242 28 K C -0.593 175.985 176.600 -0.036 0.000 0.971 28 K CA -1.295 54.970 56.287 -0.038 0.000 0.834 28 K CB 1.301 33.778 32.500 -0.039 0.000 1.181 28 K HN 0.500 nan 8.250 nan 0.000 0.435 29 V N 2.327 122.238 119.914 -0.005 0.000 2.493 29 V HA 0.164 4.284 4.120 -0.000 0.000 0.292 29 V C 1.334 177.424 176.094 -0.006 0.000 1.016 29 V CA 0.769 63.084 62.300 0.024 0.000 1.097 29 V CB -0.152 31.712 31.823 0.069 0.000 0.947 29 V HN 0.942 nan 8.190 nan 0.000 0.479 30 A N 6.157 128.944 122.820 -0.054 0.000 1.978 30 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 30 A C 1.116 178.617 177.584 -0.139 0.000 1.170 30 A CA 1.111 53.079 52.037 -0.114 0.000 0.636 30 A CB -0.642 18.338 19.000 -0.033 0.000 0.810 30 A HN 0.950 nan 8.150 nan 0.000 0.448 31 H N 0.329 119.440 119.070 0.068 0.000 2.652 31 H HA 0.298 4.854 4.556 -0.000 0.000 0.349 31 H C -2.206 173.145 175.328 0.038 0.000 1.099 31 H CA -1.421 54.660 56.048 0.054 0.000 1.417 31 H CB 0.198 29.988 29.762 0.046 0.000 1.457 31 H HN 0.337 nan 8.280 nan 0.000 0.568 32 P HA 0.205 nan 4.420 nan 0.000 0.277 32 P C -2.468 174.892 177.300 0.101 0.000 1.240 32 P CA -1.443 61.713 63.100 0.094 0.000 0.798 32 P CB 0.054 31.794 31.700 0.068 0.000 0.979 33 P HA 0.131 nan 4.420 nan 0.000 0.268 33 P C 0.330 177.695 177.300 0.108 0.000 1.208 33 P CA -0.021 63.128 63.100 0.083 0.000 0.777 33 P CB 0.330 32.074 31.700 0.073 0.000 0.875 34 R N 1.419 121.974 120.500 0.092 0.000 2.811 34 R HA 0.313 4.653 4.340 -0.000 0.000 0.265 34 R C -0.222 176.188 176.300 0.184 0.000 1.026 34 R CA 0.374 56.539 56.100 0.108 0.000 1.142 34 R CB -0.263 30.071 30.300 0.058 0.000 1.027 34 R HN 0.556 nan 8.270 nan 0.000 0.465 35 F N -0.401 119.559 119.950 0.017 0.000 2.619 35 F HA 0.346 4.873 4.527 0.000 0.000 0.308 35 F C -1.009 174.801 175.800 0.017 0.000 1.097 35 F CA -0.432 57.580 58.000 0.020 0.000 0.953 35 F CB 1.919 40.931 39.000 0.021 0.000 1.287 35 F HN 0.608 nan 8.300 nan 0.000 0.446 36 S N 4.240 119.398 115.700 -0.903 0.000 2.549 36 S HA 0.571 5.041 4.470 -0.000 0.000 0.280 36 S C -2.776 171.265 174.600 -0.932 0.000 1.109 36 S CA -1.454 56.406 58.200 -0.568 0.000 0.905 36 S CB 2.346 65.377 63.200 -0.283 0.000 1.081 36 S HN 0.372 nan 8.310 nan 0.000 0.477 37 P HA -0.106 nan 4.420 nan 0.000 0.218 37 P C 1.317 178.492 177.300 -0.210 0.000 1.148 37 P CA 1.160 64.157 63.100 -0.172 0.000 0.822 37 P CB 0.121 31.817 31.700 -0.007 0.000 0.784 38 E N 0.015 120.089 120.200 -0.210 0.000 2.118 38 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 38 E C 0.185 176.671 176.600 -0.189 0.000 0.992 38 E CA 0.804 57.111 56.400 -0.156 0.000 0.804 38 E CB -0.627 28.995 29.700 -0.129 0.000 0.741 38 E HN 0.021 nan 8.360 nan 0.000 0.458 39 D N 0.790 120.998 120.400 -0.320 0.000 2.886 39 D HA -0.132 4.508 4.640 -0.000 0.000 0.221 39 D C -2.428 173.809 176.300 -0.104 0.000 1.227 39 D CA 0.107 53.938 54.000 -0.281 0.000 0.746 39 D CB -0.337 40.316 40.800 -0.246 0.000 0.935 39 D HN 0.128 nan 8.370 nan 0.000 0.399 40 P HA -0.013 nan 4.420 nan 0.000 0.258 40 P C 0.052 177.439 177.300 0.146 0.000 1.172 40 P CA 0.407 63.494 63.100 -0.023 0.000 0.762 40 P CB 0.035 31.791 31.700 0.095 0.000 0.764 41 Y N 0.710 121.052 120.300 0.070 0.000 4.798 41 Y HA -0.263 4.287 4.550 -0.000 0.000 0.237 41 Y C 1.952 177.958 175.900 0.176 0.000 1.017 41 Y CA 0.916 59.119 58.100 0.172 0.000 2.010 41 Y CB -2.407 36.112 38.460 0.099 0.000 1.582 41 Y HN 0.540 nan 8.280 nan 0.000 0.621 42 G N 0.347 109.245 108.800 0.163 0.000 2.475 42 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 42 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 42 G C 1.303 176.269 174.900 0.109 0.000 1.125 42 G CA 1.488 46.668 45.100 0.133 0.000 0.755 42 G HN 0.498 nan 8.290 nan 0.000 0.565 43 E N 0.371 120.607 120.200 0.061 0.000 2.085 43 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 43 E C 1.981 178.489 176.600 -0.154 0.000 0.994 43 E CA 1.223 57.575 56.400 -0.080 0.000 0.801 43 E CB -0.541 29.046 29.700 -0.188 0.000 0.743 43 E HN 0.606 nan 8.360 nan 0.000 0.453 44 Y N -0.119 120.260 120.300 0.131 0.000 2.395 44 Y HA 0.096 4.646 4.550 0.000 0.000 0.293 44 Y C 2.503 178.503 175.900 0.167 0.000 1.123 44 Y CA 1.209 59.404 58.100 0.160 0.000 1.227 44 Y CB -0.170 38.407 38.460 0.194 0.000 1.012 44 Y HN 0.015 nan 8.280 nan 0.000 0.552 45 R N 0.689 121.333 120.500 0.241 0.000 2.092 45 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 45 R C 2.079 178.494 176.300 0.191 0.000 1.119 45 R CA 1.277 57.488 56.100 0.185 0.000 0.970 45 R CB -0.046 30.334 30.300 0.134 0.000 0.864 45 R HN 0.236 nan 8.270 nan 0.000 0.440 46 R N -0.222 120.356 120.500 0.129 0.000 2.092 46 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 46 R C 2.446 178.804 176.300 0.096 0.000 1.119 46 R CA 1.486 57.643 56.100 0.096 0.000 0.970 46 R CB -0.107 30.220 30.300 0.045 0.000 0.864 46 R HN 0.231 nan 8.270 nan 0.000 0.440 47 R N -0.287 120.264 120.500 0.086 0.000 2.073 47 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 47 R C 2.094 178.479 176.300 0.142 0.000 1.134 47 R CA 1.399 57.543 56.100 0.073 0.000 0.952 47 R CB -0.433 29.892 30.300 0.042 0.000 0.850 47 R HN 0.409 nan 8.270 nan 0.000 0.433 48 W N 2.539 123.866 121.300 0.045 0.000 2.358 48 W HA -0.171 4.489 4.660 -0.000 0.000 0.303 48 W C 1.279 177.817 176.519 0.032 0.000 1.208 48 W CA 1.429 58.802 57.345 0.047 0.000 1.274 48 W CB -0.083 29.415 29.460 0.063 0.000 1.138 48 W HN 0.039 nan 8.180 nan 0.000 0.515 49 K N -0.039 120.551 120.400 0.317 0.000 2.057 49 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 49 K C 2.250 178.891 176.600 0.070 0.000 1.050 49 K CA 1.235 57.642 56.287 0.200 0.000 0.935 49 K CB -0.295 32.307 32.500 0.170 0.000 0.715 49 K HN 0.020 nan 8.250 nan 0.000 0.439 50 R N 1.171 121.700 120.500 0.048 0.000 2.091 50 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 50 R C 2.397 178.679 176.300 -0.030 0.000 1.136 50 R CA 2.083 58.188 56.100 0.008 0.000 0.959 50 R CB -0.209 30.094 30.300 0.005 0.000 0.856 50 R HN 0.478 nan 8.270 nan 0.000 0.437 51 E N 0.111 120.268 120.200 -0.072 0.000 2.028 51 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 51 E C 2.000 178.517 176.600 -0.140 0.000 0.984 51 E CA 1.285 57.611 56.400 -0.122 0.000 0.800 51 E CB -0.471 29.116 29.700 -0.188 0.000 0.758 51 E HN 0.018 nan 8.360 nan 0.000 0.448 52 V N 1.467 121.263 119.914 -0.196 0.000 2.255 52 V HA -0.253 3.866 4.120 -0.000 0.000 0.247 52 V C 2.480 178.544 176.094 -0.050 0.000 1.051 52 V CA 1.789 64.000 62.300 -0.148 0.000 1.018 52 V CB -0.574 31.171 31.823 -0.131 0.000 0.641 52 V HN 0.229 nan 8.190 nan 0.000 0.445 53 L N 1.163 122.378 121.223 -0.012 0.000 2.353 53 L HA 0.110 4.450 4.340 -0.000 0.000 0.220 53 L C 1.738 178.602 176.870 -0.010 0.000 1.133 53 L CA 1.754 56.598 54.840 0.006 0.000 0.798 53 L CB -0.903 41.172 42.059 0.026 0.000 0.922 53 L HN 0.556 nan 8.230 nan 0.000 0.445 54 G N -0.517 108.267 108.800 -0.027 0.000 2.155 54 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 54 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 54 G C 0.668 175.558 174.900 -0.018 0.000 0.983 54 G CA 0.618 45.701 45.100 -0.029 0.000 0.676 54 G HN 0.543 nan 8.290 nan 0.000 0.528 55 I N 0.000 120.564 120.570 -0.010 0.000 2.984 55 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 55 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 55 I CB 0.000 38.002 38.000 0.004 0.000 1.214 55 I HN 0.000 nan 8.210 nan 0.000 0.494