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 3lkx_1_B DATA FIRST_RESID 24 DATA SEQUENCE EGLRQVTGVT RVTIRKSKNI LFVITKPDVY KSPASDTYIV FGEAKIEDLS DATA SEQUENCE QQAQ 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.592 176.600 -0.013 0.000 1.382 24 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 24 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 25 G N 0.451 109.246 108.800 -0.008 0.000 2.509 25 G HA2 0.551 4.511 3.960 0.000 0.000 0.328 25 G HA3 0.551 4.511 3.960 0.000 0.000 0.328 25 G C -0.648 174.258 174.900 0.009 0.000 1.194 25 G CA -0.572 44.524 45.100 -0.007 0.000 0.967 25 G HN 0.149 nan 8.290 nan 0.000 0.488 26 L N 0.244 121.477 121.223 0.017 0.000 2.514 26 L HA 0.249 4.589 4.340 0.000 0.000 0.280 26 L C 0.945 177.921 176.870 0.177 0.000 1.223 26 L CA 0.652 55.541 54.840 0.083 0.000 0.864 26 L CB 0.275 42.365 42.059 0.051 0.000 1.118 26 L HN 0.471 nan 8.230 nan 0.000 0.494 27 R N 2.116 122.726 120.500 0.185 0.000 2.621 27 R HA 0.352 4.692 4.340 0.000 0.000 0.292 27 R C -0.685 175.600 176.300 -0.026 0.000 0.969 27 R CA -0.876 55.291 56.100 0.111 0.000 0.887 27 R CB 1.754 32.066 30.300 0.019 0.000 1.180 27 R HN 0.568 nan 8.270 nan 0.000 0.450 28 Q N 1.778 121.432 119.800 -0.243 0.000 2.337 28 Q HA 0.166 4.507 4.340 0.000 0.000 0.270 28 Q C -0.846 174.967 176.000 -0.311 0.000 1.002 28 Q CA -0.084 55.319 55.803 -0.665 0.000 0.888 28 Q CB 1.018 29.416 28.738 -0.568 0.000 1.222 28 Q HN 0.337 nan 8.270 nan 0.000 0.400 29 V N 4.511 124.258 119.914 -0.279 0.000 2.333 29 V HA 0.220 4.340 4.120 0.000 0.000 0.274 29 V C 0.347 176.379 176.094 -0.104 0.000 1.028 29 V CA -0.660 61.578 62.300 -0.104 0.000 0.851 29 V CB 0.757 32.586 31.823 0.011 0.000 1.000 29 V HN 0.950 nan 8.190 nan 0.000 0.456 30 T N 0.965 115.475 114.554 -0.075 0.000 2.899 30 T HA 0.581 4.931 4.350 0.000 0.000 0.284 30 T C 1.150 175.834 174.700 -0.027 0.000 1.004 30 T CA 0.289 62.357 62.100 -0.054 0.000 1.043 30 T CB 1.460 70.302 68.868 -0.044 0.000 1.013 30 T HN 1.710 nan 8.240 nan 0.000 0.518 31 G N 0.110 108.899 108.800 -0.018 0.000 2.143 31 G HA2 -0.200 3.760 3.960 0.000 0.000 0.249 31 G HA3 -0.200 3.760 3.960 0.000 0.000 0.249 31 G C -0.007 174.890 174.900 -0.004 0.000 0.981 31 G CA -0.091 45.004 45.100 -0.008 0.000 0.665 31 G HN 1.084 nan 8.290 nan 0.000 0.528 32 V N 1.821 121.733 119.914 -0.003 0.000 2.385 32 V HA 0.485 4.605 4.120 0.000 0.000 0.269 32 V C 1.611 177.709 176.094 0.008 0.000 1.043 32 V CA 0.717 63.017 62.300 0.001 0.000 0.906 32 V CB 1.035 32.861 31.823 0.005 0.000 0.995 32 V HN 0.630 nan 8.190 nan 0.000 0.467 33 T N 1.982 116.539 114.554 0.006 0.000 3.037 33 T HA 0.192 4.543 4.350 0.000 0.000 0.252 33 T C 0.680 175.386 174.700 0.011 0.000 1.073 33 T CA 0.013 62.119 62.100 0.009 0.000 1.091 33 T CB 0.325 69.197 68.868 0.006 0.000 0.935 33 T HN 0.553 nan 8.240 nan 0.000 0.488 34 R N 0.067 120.571 120.500 0.007 0.000 2.594 34 R HA 0.599 4.939 4.340 0.000 0.000 0.265 34 R C -2.523 173.778 176.300 0.002 0.000 1.070 34 R CA -0.616 55.488 56.100 0.007 0.000 0.909 34 R CB 2.157 32.459 30.300 0.004 0.000 1.243 34 R HN 0.080 nan 8.270 nan 0.000 0.455 35 V N 2.711 122.629 119.914 0.006 0.000 2.604 35 V HA 0.581 4.701 4.120 0.000 0.000 0.305 35 V C -0.407 175.697 176.094 0.016 0.000 1.043 35 V CA -0.543 61.758 62.300 0.001 0.000 0.888 35 V CB 2.040 33.864 31.823 0.001 0.000 0.995 35 V HN 0.961 nan 8.190 nan 0.000 0.429 36 T N 2.282 116.845 114.554 0.015 0.000 2.900 36 T HA 0.845 5.196 4.350 0.000 0.000 0.295 36 T C -0.932 173.796 174.700 0.047 0.000 1.044 36 T CA -0.615 61.510 62.100 0.042 0.000 0.995 36 T CB 1.844 70.731 68.868 0.032 0.000 1.072 36 T HN 0.370 nan 8.240 nan 0.000 0.473 37 I N 1.539 122.175 120.570 0.109 0.000 2.478 37 I HA 0.470 4.640 4.170 0.000 0.000 0.287 37 I C -0.025 176.212 176.117 0.201 0.000 1.042 37 I CA -0.890 60.478 61.300 0.114 0.000 1.067 37 I CB 2.289 40.316 38.000 0.045 0.000 1.233 37 I HN 0.512 nan 8.210 nan 0.000 0.431 38 R N 5.777 126.350 120.500 0.121 0.000 2.229 38 R HA 0.364 4.704 4.340 0.000 0.000 0.332 38 R C -0.618 175.757 176.300 0.125 0.000 0.989 38 R CA -0.622 55.544 56.100 0.110 0.000 0.842 38 R CB 1.148 31.480 30.300 0.054 0.000 1.119 38 R HN 0.512 nan 8.270 nan 0.000 0.456 39 K N 3.211 123.707 120.400 0.161 0.000 2.213 39 K HA 0.212 4.532 4.320 0.000 0.000 0.270 39 K C -0.371 176.271 176.600 0.069 0.000 1.002 39 K CA -0.175 56.198 56.287 0.143 0.000 0.868 39 K CB 1.087 33.734 32.500 0.246 0.000 1.093 39 K HN 0.812 nan 8.250 nan 0.000 0.454 40 S N 1.030 116.760 115.700 0.050 0.000 3.236 40 S HA -0.272 4.199 4.470 0.000 0.000 0.629 40 S C 1.118 175.729 174.600 0.019 0.000 2.873 40 S CA 1.211 59.427 58.200 0.028 0.000 3.603 40 S CB -0.846 62.367 63.200 0.020 0.000 0.287 40 S HN 0.735 nan 8.310 nan 0.000 1.458 41 K N 1.140 121.545 120.400 0.009 0.000 2.044 41 K HA 0.097 4.418 4.320 0.000 0.000 0.204 41 K C 1.364 177.963 176.600 -0.002 0.000 1.049 41 K CA 1.777 58.066 56.287 0.003 0.000 0.945 41 K CB -0.626 31.874 32.500 -0.000 0.000 0.724 41 K HN 0.557 nan 8.250 nan 0.000 0.440 42 N N -0.470 118.224 118.700 -0.010 0.000 2.197 42 N HA 0.275 5.015 4.740 0.000 0.000 0.201 42 N C -0.189 175.295 175.510 -0.042 0.000 1.148 42 N CA 0.034 53.071 53.050 -0.023 0.000 0.883 42 N CB 0.658 39.130 38.487 -0.026 0.000 1.012 42 N HN 0.308 nan 8.380 nan 0.000 0.507 43 I N 1.688 122.231 120.570 -0.044 0.000 2.331 43 I HA 0.223 4.394 4.170 0.000 0.000 0.292 43 I C -0.292 175.777 176.117 -0.081 0.000 0.998 43 I CA -0.236 61.001 61.300 -0.105 0.000 1.267 43 I CB 1.721 39.640 38.000 -0.135 0.000 1.386 43 I HN -0.215 nan 8.210 nan 0.000 0.476 44 L N 7.356 128.498 121.223 -0.135 0.000 2.377 44 L HA 0.466 4.806 4.340 0.000 0.000 0.270 44 L C -1.056 175.750 176.870 -0.107 0.000 0.991 44 L CA -0.601 54.211 54.840 -0.047 0.000 0.851 44 L CB 1.115 43.159 42.059 -0.026 0.000 1.218 44 L HN 0.410 nan 8.230 nan 0.000 0.420 45 F N 3.962 123.901 119.950 -0.017 0.000 2.467 45 F HA 0.246 4.774 4.527 0.002 0.000 0.362 45 F C 0.482 176.269 175.800 -0.023 0.000 1.090 45 F CA -0.202 57.785 58.000 -0.021 0.000 1.202 45 F CB 1.013 40.000 39.000 -0.022 0.000 1.113 45 F HN 0.027 nan 8.300 nan 0.000 0.541 46 V N 5.777 125.761 119.914 0.117 0.000 2.409 46 V HA 0.392 4.513 4.120 0.000 0.000 0.291 46 V C -0.175 175.947 176.094 0.047 0.000 1.020 46 V CA -0.712 61.625 62.300 0.061 0.000 0.848 46 V CB 1.702 33.537 31.823 0.020 0.000 0.990 46 V HN 0.494 nan 8.190 nan 0.000 0.430 47 I N 3.885 124.475 120.570 0.033 0.000 2.412 47 I HA 0.260 4.430 4.170 0.000 0.000 0.279 47 I C 0.672 176.793 176.117 0.007 0.000 1.063 47 I CA 0.126 61.431 61.300 0.008 0.000 1.193 47 I CB 1.398 39.396 38.000 -0.004 0.000 1.370 47 I HN 0.506 nan 8.210 nan 0.000 0.479 48 T N 4.674 119.230 114.554 0.004 0.000 2.930 48 T HA 0.267 4.617 4.350 0.000 0.000 0.306 48 T C 0.764 175.471 174.700 0.013 0.000 1.045 48 T CA 0.247 62.351 62.100 0.007 0.000 1.134 48 T CB 0.530 69.400 68.868 0.005 0.000 0.961 48 T HN 0.808 nan 8.240 nan 0.000 0.545 49 K N 1.476 121.890 120.400 0.022 0.000 3.689 49 K HA -0.131 4.189 4.320 0.000 0.000 0.276 49 K C -2.241 174.392 176.600 0.056 0.000 0.932 49 K CA 0.913 57.223 56.287 0.038 0.000 0.758 49 K CB -2.667 29.857 32.500 0.041 0.000 1.500 49 K HN 0.610 nan 8.250 nan 0.000 0.448 50 P HA 0.557 nan 4.420 nan 0.000 0.276 50 P C -0.950 176.432 177.300 0.136 0.000 1.244 50 P CA -0.286 62.865 63.100 0.086 0.000 0.801 50 P CB 0.922 32.658 31.700 0.061 0.000 1.006 51 D N -0.046 120.492 120.400 0.231 0.000 2.256 51 D HA 0.406 5.047 4.640 0.000 0.000 0.240 51 D C -0.753 175.697 176.300 0.251 0.000 1.062 51 D CA -0.266 53.878 54.000 0.240 0.000 0.832 51 D CB 1.134 42.146 40.800 0.353 0.000 1.135 51 D HN -0.044 nan 8.370 nan 0.000 0.484 52 V N 3.357 123.340 119.914 0.115 0.000 2.540 52 V HA 0.456 4.576 4.120 0.000 0.000 0.302 52 V C -0.986 175.097 176.094 -0.018 0.000 1.035 52 V CA -0.722 61.660 62.300 0.136 0.000 0.873 52 V CB 0.905 32.790 31.823 0.104 0.000 0.992 52 V HN 0.467 nan 8.190 nan 0.000 0.428 53 Y N 2.503 122.867 120.300 0.107 0.000 2.536 53 Y HA 0.647 5.196 4.550 -0.000 0.000 0.347 53 Y C 0.089 175.985 175.900 -0.008 0.000 1.000 53 Y CA -0.839 57.288 58.100 0.044 0.000 1.051 53 Y CB 2.207 40.678 38.460 0.018 0.000 1.259 53 Y HN 0.441 nan 8.280 nan 0.000 0.468 54 K N 0.855 121.270 120.400 0.024 0.000 2.371 54 K HA 0.479 4.799 4.320 0.000 0.000 0.251 54 K C -0.928 175.587 176.600 -0.141 0.000 0.934 54 K CA -0.664 55.479 56.287 -0.241 0.000 0.798 54 K CB 1.968 34.222 32.500 -0.410 0.000 1.204 54 K HN 0.639 nan 8.250 nan 0.000 0.427 55 S N 3.575 119.161 115.700 -0.190 0.000 2.474 55 S HA 0.209 4.679 4.470 0.000 0.000 0.276 55 S C -1.833 172.694 174.600 -0.123 0.000 1.227 55 S CA -1.559 56.573 58.200 -0.113 0.000 1.050 55 S CB 0.805 63.949 63.200 -0.093 0.000 0.939 55 S HN 0.402 nan 8.310 nan 0.000 0.490 56 P HA -0.026 nan 4.420 nan 0.000 0.219 56 P C 0.803 178.073 177.300 -0.050 0.000 1.146 56 P CA 0.962 64.028 63.100 -0.058 0.000 0.808 56 P CB 0.129 31.809 31.700 -0.033 0.000 0.779 57 A N -1.538 121.254 122.820 -0.047 0.000 2.147 57 A HA 0.255 4.575 4.320 0.000 0.000 0.211 57 A C 0.995 178.559 177.584 -0.032 0.000 1.160 57 A CA 0.802 52.820 52.037 -0.032 0.000 0.781 57 A CB -0.212 18.773 19.000 -0.025 0.000 0.842 57 A HN 0.324 nan 8.150 nan 0.000 0.475 58 S N -1.385 114.285 115.700 -0.050 0.000 2.688 58 S HA 0.439 4.909 4.470 0.000 0.000 0.275 58 S C -1.494 173.074 174.600 -0.053 0.000 1.175 58 S CA -0.685 57.493 58.200 -0.037 0.000 0.818 58 S CB 0.686 63.871 63.200 -0.026 0.000 1.157 58 S HN -0.004 nan 8.310 nan 0.000 0.482 59 D N 1.490 121.889 120.400 -0.001 0.000 3.038 59 D HA 0.315 4.956 4.640 0.000 0.000 0.243 59 D C -0.191 176.166 176.300 0.096 0.000 1.245 59 D CA 0.373 54.413 54.000 0.067 0.000 0.871 59 D CB 0.040 40.894 40.800 0.091 0.000 1.089 59 D HN 0.517 nan 8.370 nan 0.000 0.464 60 T N -0.315 114.215 114.554 -0.038 0.000 2.841 60 T HA 0.481 4.831 4.350 0.000 0.000 0.285 60 T C -1.358 173.266 174.700 -0.127 0.000 0.991 60 T CA -0.588 61.518 62.100 0.011 0.000 0.966 60 T CB 0.525 69.394 68.868 0.003 0.000 0.962 60 T HN -0.081 nan 8.240 nan 0.000 0.438 61 Y N 3.518 123.835 120.300 0.030 0.000 2.446 61 Y HA 0.696 5.245 4.550 -0.000 0.000 0.345 61 Y C -0.233 175.701 175.900 0.056 0.000 0.984 61 Y CA -1.235 56.894 58.100 0.048 0.000 1.058 61 Y CB 1.624 40.106 38.460 0.036 0.000 1.220 61 Y HN 0.517 nan 8.280 nan 0.000 0.455 62 I N 3.230 123.940 120.570 0.232 0.000 2.362 62 I HA 0.428 4.598 4.170 0.000 0.000 0.289 62 I C -0.893 175.365 176.117 0.235 0.000 0.994 62 I CA -0.595 60.818 61.300 0.187 0.000 1.158 62 I CB 1.491 39.571 38.000 0.133 0.000 1.315 62 I HN 0.236 nan 8.210 nan 0.000 0.451 63 V N 6.770 126.791 119.914 0.178 0.000 2.384 63 V HA 0.410 4.531 4.120 0.000 0.000 0.287 63 V C -0.581 175.627 176.094 0.191 0.000 1.020 63 V CA -0.770 61.634 62.300 0.173 0.000 0.850 63 V CB 1.307 33.183 31.823 0.088 0.000 0.987 63 V HN 0.503 nan 8.190 nan 0.000 0.436 64 F N 3.682 123.687 119.950 0.092 0.000 2.469 64 F HA 0.921 5.448 4.527 -0.001 0.000 0.332 64 F C 0.363 176.199 175.800 0.059 0.000 1.103 64 F CA 0.276 58.315 58.000 0.065 0.000 0.979 64 F CB 1.790 40.829 39.000 0.065 0.000 1.137 64 F HN 0.760 nan 8.300 nan 0.000 0.463 65 G N 4.358 112.635 108.800 -0.871 0.000 2.358 65 G HA2 0.105 4.065 3.960 0.000 0.000 0.303 65 G HA3 0.105 4.065 3.960 0.000 0.000 0.303 65 G C -1.847 172.765 174.900 -0.479 0.000 1.537 65 G CA -1.126 43.589 45.100 -0.642 0.000 0.928 65 G HN 0.811 nan 8.290 nan 0.000 0.656 66 E N 0.125 120.136 120.200 -0.315 0.000 2.415 66 E HA 0.440 4.790 4.350 0.000 0.000 0.263 66 E C 0.377 176.921 176.600 -0.093 0.000 0.995 66 E CA 0.243 56.539 56.400 -0.173 0.000 0.915 66 E CB 0.759 30.401 29.700 -0.096 0.000 0.951 66 E HN 0.919 nan 8.360 nan 0.000 0.449 67 A N 5.480 128.272 122.820 -0.047 0.000 2.304 67 A HA 0.398 4.719 4.320 0.000 0.000 0.323 67 A C -0.563 177.040 177.584 0.032 0.000 1.195 67 A CA -0.684 51.369 52.037 0.027 0.000 0.826 67 A CB 0.832 19.898 19.000 0.111 0.000 1.184 67 A HN 0.601 nan 8.150 nan 0.000 0.496 68 K N 1.890 122.302 120.400 0.020 0.000 2.156 68 K HA 0.582 4.902 4.320 0.000 0.000 0.250 68 K C -0.874 175.698 176.600 -0.046 0.000 0.955 68 K CA -0.748 55.532 56.287 -0.012 0.000 0.855 68 K CB 1.567 34.056 32.500 -0.018 0.000 1.101 68 K HN 0.534 nan 8.250 nan 0.000 0.434 69 I N 2.044 122.554 120.570 -0.101 0.000 2.377 69 I HA 0.324 4.494 4.170 0.000 0.000 0.293 69 I C -0.017 176.019 176.117 -0.136 0.000 0.987 69 I CA -0.429 60.754 61.300 -0.195 0.000 1.185 69 I CB 1.245 39.082 38.000 -0.272 0.000 1.341 69 I HN 0.598 nan 8.210 nan 0.000 0.455 70 E N 2.948 123.066 120.200 -0.137 0.000 2.288 70 E HA 0.278 4.628 4.350 0.000 0.000 0.268 70 E C -1.245 175.299 176.600 -0.092 0.000 0.885 70 E CA -0.780 55.566 56.400 -0.089 0.000 0.767 70 E CB 2.559 32.225 29.700 -0.057 0.000 1.220 70 E HN 0.386 nan 8.360 nan 0.000 0.427 71 D N 2.651 123.011 120.400 -0.068 0.000 2.359 71 D HA 0.085 4.725 4.640 0.000 0.000 0.230 71 D C 0.552 176.828 176.300 -0.041 0.000 1.118 71 D CA -0.366 53.600 54.000 -0.058 0.000 0.844 71 D CB 1.157 41.928 40.800 -0.049 0.000 1.059 71 D HN 0.227 nan 8.370 nan 0.000 0.493 72 L N 3.419 124.620 121.223 -0.037 0.000 2.265 72 L HA -0.133 4.207 4.340 0.000 0.000 0.215 72 L C 2.340 179.198 176.870 -0.020 0.000 1.117 72 L CA 1.306 56.131 54.840 -0.024 0.000 0.782 72 L CB -1.053 40.994 42.059 -0.019 0.000 0.914 72 L HN 0.497 nan 8.230 nan 0.000 0.441 73 S N -2.213 113.475 115.700 -0.021 0.000 2.562 73 S HA -0.059 4.411 4.470 0.000 0.000 0.221 73 S C 1.048 175.638 174.600 -0.017 0.000 0.975 73 S CA -0.216 57.973 58.200 -0.017 0.000 0.918 73 S CB -0.310 62.880 63.200 -0.017 0.000 0.772 73 S HN 0.495 nan 8.310 nan 0.000 0.531 74 Q N 1.441 121.229 119.800 -0.020 0.000 2.297 74 Q HA 0.241 4.582 4.340 0.000 0.000 0.267 74 Q C -0.437 175.554 176.000 -0.015 0.000 1.006 74 Q CA 0.037 55.828 55.803 -0.018 0.000 0.896 74 Q CB 0.494 29.218 28.738 -0.022 0.000 1.186 74 Q HN 0.552 nan 8.270 nan 0.000 0.392 75 Q N 1.177 120.969 119.800 -0.013 0.000 2.306 75 Q HA 0.660 5.000 4.340 0.000 0.000 0.269 75 Q C -0.897 175.097 176.000 -0.010 0.000 1.053 75 Q CA -0.950 54.846 55.803 -0.011 0.000 0.879 75 Q CB 1.577 30.309 28.738 -0.009 0.000 1.344 75 Q HN 0.762 nan 8.270 nan 0.000 0.464 76 A N 0.850 123.665 122.820 -0.009 0.000 2.425 76 A HA 0.414 4.734 4.320 0.000 0.000 0.242 76 A C 0.251 177.831 177.584 -0.007 0.000 1.077 76 A CA 0.260 52.293 52.037 -0.008 0.000 0.781 76 A CB -0.141 18.855 19.000 -0.007 0.000 1.020 76 A HN 0.737 nan 8.150 nan 0.000 0.494 77 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 77 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481