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 3k7a_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEc SSKLSLSRTD AVRCKDcGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.581 177.584 -0.005 0.000 1.274 25 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 25 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 26 T N -0.396 114.152 114.554 -0.011 0.000 0.544 26 T HA 0.072 4.422 4.350 -0.000 0.000 0.774 26 T C -0.222 174.468 174.700 -0.017 0.000 0.992 26 T CA 1.233 63.323 62.100 -0.016 0.000 4.075 26 T CB -1.298 67.563 68.868 -0.013 0.000 2.302 26 T HN 2.193 nan 8.240 nan 0.000 0.398 27 L N -0.868 120.335 121.223 -0.034 0.000 2.995 27 L HA 0.814 5.154 4.340 -0.000 0.000 0.281 27 L C 0.038 176.847 176.870 -0.102 0.000 1.010 27 L CA -1.023 53.794 54.840 -0.039 0.000 1.019 27 L CB 1.347 43.391 42.059 -0.025 0.000 1.601 27 L HN 0.501 nan 8.230 nan 0.000 0.360 28 K N -1.733 118.570 120.400 -0.162 0.000 2.726 28 K HA 0.308 4.628 4.320 -0.000 0.000 0.189 28 K C -1.139 175.020 176.600 -0.733 0.000 1.691 28 K CA 0.144 56.150 56.287 -0.469 0.000 1.250 28 K CB 1.121 33.301 32.500 -0.533 0.000 1.705 28 K HN 0.543 nan 8.250 nan 0.000 0.606 29 Y N 0.495 120.800 120.300 0.009 0.000 2.553 29 Y HA 0.540 5.090 4.550 -0.000 0.000 0.347 29 Y C -0.287 175.620 175.900 0.012 0.000 1.019 29 Y CA -1.090 57.017 58.100 0.011 0.000 1.032 29 Y CB 1.766 40.233 38.460 0.011 0.000 1.284 29 Y HN -0.186 nan 8.280 nan 0.000 0.466 30 I N 1.224 121.901 120.570 0.178 0.000 2.689 30 I HA 0.437 4.607 4.170 -0.000 0.000 0.299 30 I C -0.703 175.474 176.117 0.101 0.000 1.059 30 I CA -0.949 60.415 61.300 0.106 0.000 1.055 30 I CB 1.930 39.970 38.000 0.067 0.000 1.243 30 I HN 0.650 nan 8.210 nan 0.000 0.425 31 C N 3.184 122.531 119.300 0.078 0.000 2.539 31 C HA 0.602 5.062 4.460 -0.000 0.000 0.392 31 C C 1.700 176.727 174.990 0.061 0.000 1.269 31 C CA -0.041 59.022 59.018 0.074 0.000 2.250 31 C CB 0.773 28.562 27.740 0.081 0.000 2.584 31 C HN 0.969 nan 8.230 nan 0.000 0.589 32 A N 2.767 125.618 122.820 0.053 0.000 2.072 32 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 32 A C 1.927 179.515 177.584 0.007 0.000 1.156 32 A CA 1.139 53.190 52.037 0.025 0.000 0.701 32 A CB -0.215 18.791 19.000 0.009 0.000 0.816 32 A HN 0.976 nan 8.150 nan 0.000 0.458 33 E N -1.065 119.148 120.200 0.021 0.000 2.225 33 E HA -0.033 4.317 4.350 -0.000 0.000 0.202 33 E C 1.951 178.581 176.600 0.050 0.000 0.987 33 E CA 0.720 57.123 56.400 0.006 0.000 1.010 33 E CB -0.014 29.654 29.700 -0.054 0.000 1.464 33 E HN 0.653 nan 8.360 nan 0.000 0.508 34 c N 1.903 120.564 118.600 0.101 0.000 2.511 34 c HA 0.113 4.683 4.570 -0.000 0.000 0.277 34 c C 0.994 175.117 174.090 0.054 0.000 1.451 34 c CA -0.194 56.181 56.329 0.077 0.000 1.735 34 c CB -1.616 40.947 42.510 0.088 0.000 1.704 34 c HN 0.404 nan 8.230 nan 0.000 0.571 35 S N 1.157 116.890 115.700 0.055 0.000 3.315 35 S HA -0.147 4.323 4.470 -0.000 0.000 0.294 35 S C -0.034 174.589 174.600 0.039 0.000 0.856 35 S CA 0.804 59.031 58.200 0.045 0.000 1.370 35 S CB -2.421 60.800 63.200 0.034 0.000 1.080 35 S HN 1.954 nan 8.310 nan 0.000 0.483 36 S N 0.886 116.611 115.700 0.042 0.000 2.669 36 S HA 0.495 4.965 4.470 -0.000 0.000 0.315 36 S C -0.233 174.392 174.600 0.041 0.000 1.106 36 S CA -1.187 57.034 58.200 0.035 0.000 1.107 36 S CB 1.098 64.316 63.200 0.030 0.000 0.990 36 S HN 0.605 nan 8.310 nan 0.000 0.471 37 K N 2.507 122.929 120.400 0.037 0.000 2.359 37 K HA -0.077 4.243 4.320 -0.000 0.000 0.256 37 K C -0.540 176.090 176.600 0.050 0.000 1.194 37 K CA 0.491 56.802 56.287 0.040 0.000 1.234 37 K CB -0.293 32.222 32.500 0.026 0.000 0.776 37 K HN 0.560 nan 8.250 nan 0.000 0.504 38 L N 1.896 123.165 121.223 0.077 0.000 2.334 38 L HA 0.376 4.716 4.340 -0.000 0.000 0.270 38 L C -0.051 176.892 176.870 0.122 0.000 1.018 38 L CA -0.021 54.877 54.840 0.096 0.000 0.811 38 L CB 2.078 44.206 42.059 0.115 0.000 1.271 38 L HN 0.505 nan 8.230 nan 0.000 0.443 39 S N 2.295 118.067 115.700 0.120 0.000 2.382 39 S HA 0.576 5.046 4.470 -0.000 0.000 0.228 39 S C -1.371 173.302 174.600 0.122 0.000 0.996 39 S CA -0.452 57.826 58.200 0.131 0.000 1.094 39 S CB 0.118 63.350 63.200 0.053 0.000 1.209 39 S HN 0.434 nan 8.310 nan 0.000 0.420 40 L N 3.264 124.592 121.223 0.175 0.000 2.354 40 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 40 L C 0.561 177.505 176.870 0.124 0.000 1.005 40 L CA -0.759 54.144 54.840 0.106 0.000 0.819 40 L CB 2.371 44.462 42.059 0.052 0.000 1.311 40 L HN 0.705 nan 8.230 nan 0.000 0.423 41 S N 0.457 116.202 115.700 0.074 0.000 2.579 41 S HA 0.113 4.583 4.470 -0.000 0.000 0.275 41 S C 0.693 175.324 174.600 0.052 0.000 1.345 41 S CA -0.641 57.599 58.200 0.066 0.000 1.031 41 S CB 0.736 63.960 63.200 0.039 0.000 0.892 41 S HN 0.646 nan 8.310 nan 0.000 0.529 42 R N 0.473 121.005 120.500 0.054 0.000 2.387 42 R HA 0.104 4.444 4.340 -0.000 0.000 0.203 42 R C 0.433 176.741 176.300 0.013 0.000 1.121 42 R CA 0.472 56.593 56.100 0.034 0.000 1.129 42 R CB -1.866 28.460 30.300 0.043 0.000 0.905 42 R HN 0.651 nan 8.270 nan 0.000 0.477 43 T N -1.029 113.531 114.554 0.010 0.000 3.288 43 T HA 0.126 4.476 4.350 -0.000 0.000 0.293 43 T C -0.325 174.374 174.700 -0.003 0.000 1.008 43 T CA -0.385 61.717 62.100 0.003 0.000 0.929 43 T CB 0.186 69.058 68.868 0.006 0.000 1.152 43 T HN 0.189 nan 8.240 nan 0.000 0.517 44 D N 1.675 122.070 120.400 -0.008 0.000 2.963 44 D HA 0.551 5.191 4.640 -0.000 0.000 0.361 44 D C 1.083 177.364 176.300 -0.032 0.000 1.317 44 D CA 0.177 54.168 54.000 -0.014 0.000 0.832 44 D CB 0.364 41.162 40.800 -0.004 0.000 1.135 44 D HN 0.309 nan 8.370 nan 0.000 0.476 45 A N -0.625 122.174 122.820 -0.033 0.000 5.568 45 A HA -0.306 4.014 4.320 -0.000 0.000 0.322 45 A C 0.594 178.134 177.584 -0.074 0.000 1.802 45 A CA 1.642 53.652 52.037 -0.045 0.000 0.727 45 A CB -1.028 17.950 19.000 -0.037 0.000 1.362 45 A HN 0.295 nan 8.150 nan 0.000 0.396 46 V N -1.910 117.957 119.914 -0.077 0.000 6.568 46 V HA 0.712 4.832 4.120 -0.000 0.000 0.285 46 V C 1.236 177.279 176.094 -0.084 0.000 1.659 46 V CA 0.184 62.418 62.300 -0.110 0.000 0.618 46 V CB -0.479 31.281 31.823 -0.105 0.000 1.519 46 V HN 1.460 nan 8.190 nan 0.000 0.382 47 R N -1.555 118.903 120.500 -0.070 0.000 3.847 47 R HA -0.193 4.147 4.340 -0.000 0.000 0.489 47 R C -0.432 175.840 176.300 -0.047 0.000 0.241 47 R CA 0.704 56.772 56.100 -0.052 0.000 1.532 47 R CB -1.565 28.704 30.300 -0.052 0.000 1.049 47 R HN 0.862 nan 8.270 nan 0.000 0.543 48 C N -0.727 118.548 119.300 -0.041 0.000 3.680 48 C HA 0.601 5.061 4.460 -0.000 0.000 0.341 48 C C -1.067 173.906 174.990 -0.028 0.000 3.788 48 C CA -0.623 58.381 59.018 -0.023 0.000 1.552 48 C CB 1.606 29.343 27.740 -0.004 0.000 4.276 48 C HN 0.580 nan 8.230 nan 0.000 0.531 49 K N 1.670 122.059 120.400 -0.018 0.000 2.316 49 K HA 0.385 4.705 4.320 -0.000 0.000 0.267 49 K C -0.081 176.501 176.600 -0.030 0.000 1.025 49 K CA 0.418 56.694 56.287 -0.019 0.000 0.896 49 K CB 0.962 33.460 32.500 -0.004 0.000 1.124 49 K HN 0.786 nan 8.250 nan 0.000 0.451 50 D N -0.296 120.078 120.400 -0.044 0.000 3.821 50 D HA -0.249 4.391 4.640 -0.000 0.000 0.204 50 D C 0.192 176.429 176.300 -0.105 0.000 1.303 50 D CA 2.292 56.258 54.000 -0.056 0.000 2.340 50 D CB -0.904 39.876 40.800 -0.033 0.000 1.233 50 D HN 0.753 nan 8.370 nan 0.000 0.420 51 c N 1.950 120.482 118.600 -0.113 0.000 2.485 51 c HA 0.716 5.286 4.570 -0.000 0.000 0.408 51 c C 1.923 175.787 174.090 -0.376 0.000 1.034 51 c CA -0.090 56.087 56.329 -0.252 0.000 1.267 51 c CB -0.671 41.805 42.510 -0.057 0.000 1.703 51 c HN 0.511 nan 8.230 nan 0.000 0.530 52 G N 2.654 111.215 108.800 -0.398 0.000 3.028 52 G HA2 0.012 3.972 3.960 -0.000 0.000 0.205 52 G HA3 0.012 3.972 3.960 -0.000 0.000 0.205 52 G C 0.555 175.323 174.900 -0.219 0.000 1.182 52 G CA -0.185 44.766 45.100 -0.249 0.000 0.860 52 G HN 0.958 nan 8.290 nan 0.000 0.507 53 H N 0.705 119.769 119.070 -0.009 0.000 3.191 53 H HA 0.098 4.654 4.556 0.000 0.000 0.261 53 H C 0.729 176.047 175.328 -0.017 0.000 1.013 53 H CA 0.107 56.149 56.048 -0.010 0.000 1.457 53 H CB 0.474 30.233 29.762 -0.005 0.000 1.535 53 H HN 0.221 nan 8.280 nan 0.000 0.518 54 R N 3.156 123.697 120.500 0.069 0.000 2.526 54 R HA 0.035 4.375 4.340 -0.000 0.000 0.223 54 R C 1.756 178.068 176.300 0.020 0.000 1.250 54 R CA -0.025 56.086 56.100 0.018 0.000 1.227 54 R CB -0.546 29.752 30.300 -0.002 0.000 1.109 54 R HN 0.639 nan 8.270 nan 0.000 0.499 55 I N -1.812 118.789 120.570 0.053 0.000 2.102 55 I HA -0.082 4.088 4.170 -0.000 0.000 0.228 55 I C 0.457 176.587 176.117 0.022 0.000 1.057 55 I CA 0.243 61.565 61.300 0.036 0.000 1.334 55 I CB -0.462 37.563 38.000 0.042 0.000 1.096 55 I HN 0.021 nan 8.210 nan 0.000 0.396 56 L N 1.336 122.580 121.223 0.036 0.000 2.728 56 L HA -0.147 4.193 4.340 -0.000 0.000 0.527 56 L C -1.008 175.910 176.870 0.081 0.000 1.002 56 L CA 0.059 54.926 54.840 0.046 0.000 1.273 56 L CB -0.958 41.087 42.059 -0.023 0.000 1.435 56 L HN 0.392 nan 8.230 nan 0.000 0.711 57 L N 4.151 125.437 121.223 0.106 0.000 2.309 57 L HA 0.423 4.763 4.340 -0.000 0.000 0.282 57 L C 0.926 177.886 176.870 0.149 0.000 1.036 57 L CA -0.426 54.477 54.840 0.105 0.000 0.806 57 L CB 1.435 43.534 42.059 0.066 0.000 1.220 57 L HN 0.423 nan 8.230 nan 0.000 0.429 58 K N 3.392 123.871 120.400 0.132 0.000 3.000 58 K HA 0.281 4.601 4.320 -0.000 0.000 0.265 58 K C 0.559 177.152 176.600 -0.011 0.000 1.260 58 K CA 0.637 56.975 56.287 0.085 0.000 1.209 58 K CB -0.474 32.067 32.500 0.069 0.000 1.484 58 K HN 0.832 nan 8.250 nan 0.000 0.283 59 A N 0.881 123.702 122.820 0.002 0.000 5.585 59 A HA -0.295 4.025 4.320 -0.000 0.000 0.295 59 A C -0.014 177.563 177.584 -0.012 0.000 1.985 59 A CA 1.317 53.341 52.037 -0.021 0.000 0.716 59 A CB -0.724 18.229 19.000 -0.078 0.000 1.237 59 A HN 0.669 nan 8.150 nan 0.000 0.371 60 R N -1.399 119.087 120.500 -0.023 0.000 2.808 60 R HA 0.681 5.021 4.340 -0.000 0.000 0.272 60 R C -0.360 175.927 176.300 -0.022 0.000 0.995 60 R CA 0.401 56.494 56.100 -0.011 0.000 0.917 60 R CB 1.519 31.818 30.300 -0.001 0.000 1.217 60 R HN 1.054 nan 8.270 nan 0.000 0.471 61 T N 1.957 116.502 114.554 -0.015 0.000 2.874 61 T HA 0.281 4.631 4.350 -0.000 0.000 0.281 61 T C 0.396 175.085 174.700 -0.018 0.000 0.994 61 T CA -0.540 61.547 62.100 -0.022 0.000 1.015 61 T CB 1.144 69.999 68.868 -0.021 0.000 1.028 61 T HN 0.444 nan 8.240 nan 0.000 0.523 62 K N 0.142 120.529 120.400 -0.022 0.000 2.370 62 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 62 K C 1.514 178.104 176.600 -0.017 0.000 1.070 62 K CA 0.054 56.331 56.287 -0.017 0.000 0.998 62 K CB 0.294 32.783 32.500 -0.019 0.000 0.911 62 K HN 0.441 nan 8.250 nan 0.000 0.533 63 R N 2.212 122.698 120.500 -0.023 0.000 3.385 63 R HA 0.145 4.485 4.340 -0.000 0.000 0.236 63 R C -0.542 175.740 176.300 -0.031 0.000 1.663 63 R CA -0.151 55.933 56.100 -0.026 0.000 1.444 63 R CB -1.175 29.107 30.300 -0.029 0.000 1.218 63 R HN -0.030 nan 8.270 nan 0.000 0.575 64 L N 0.874 122.084 121.223 -0.022 0.000 4.610 64 L HA -0.228 4.112 4.340 -0.000 0.000 0.572 64 L C 0.107 176.949 176.870 -0.046 0.000 1.036 64 L CA 0.427 55.256 54.840 -0.018 0.000 0.476 64 L CB -0.518 41.539 42.059 -0.003 0.000 0.462 64 L HN 0.159 nan 8.230 nan 0.000 1.143 65 V N 3.147 123.024 119.914 -0.063 0.000 2.508 65 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 65 V C 0.529 176.512 176.094 -0.186 0.000 1.041 65 V CA -0.222 61.963 62.300 -0.191 0.000 1.016 65 V CB 1.074 32.709 31.823 -0.315 0.000 0.984 65 V HN 0.778 nan 8.190 nan 0.000 0.478 66 Q N 3.270 122.938 119.800 -0.222 0.000 2.259 66 Q HA 0.503 4.843 4.340 -0.000 0.000 0.249 66 Q C -1.638 174.205 176.000 -0.262 0.000 0.914 66 Q CA -0.381 55.343 55.803 -0.133 0.000 0.904 66 Q CB 1.002 29.687 28.738 -0.087 0.000 1.213 66 Q HN 0.715 nan 8.270 nan 0.000 0.428 67 F N 2.049 121.997 119.950 -0.002 0.000 2.529 67 F HA 0.209 4.736 4.527 -0.000 0.000 0.320 67 F C -0.498 175.301 175.800 -0.001 0.000 1.118 67 F CA -1.101 56.898 58.000 -0.002 0.000 0.915 67 F CB 1.809 40.808 39.000 -0.002 0.000 1.161 67 F HN 0.548 nan 8.300 nan 0.000 0.445 68 E N 2.008 122.355 120.200 0.246 0.000 2.415 68 E HA 0.224 4.574 4.350 -0.000 0.000 0.260 68 E C 0.268 176.944 176.600 0.126 0.000 1.016 68 E CA 0.062 56.548 56.400 0.143 0.000 0.924 68 E CB 0.698 30.465 29.700 0.111 0.000 0.961 68 E HN 0.596 nan 8.360 nan 0.000 0.459 69 A N 4.127 126.993 122.820 0.076 0.000 2.276 69 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 69 A C 0.409 178.006 177.584 0.022 0.000 1.230 69 A CA 0.059 52.119 52.037 0.040 0.000 0.844 69 A CB -0.106 18.912 19.000 0.030 0.000 0.860 69 A HN 0.438 nan 8.150 nan 0.000 0.486 70 R N 0.000 120.518 120.500 0.030 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.112 56.100 0.020 0.000 0.921 70 R CB 0.000 30.314 30.300 0.023 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535