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 3m4o_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 0.000 177.577 177.584 -0.011 0.000 1.274 25 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 25 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 26 T N 0.381 114.924 114.554 -0.018 0.000 3.645 26 T HA -0.131 4.214 4.350 -0.008 0.000 0.400 26 T C -0.279 174.404 174.700 -0.030 0.000 0.764 26 T CA 1.154 63.239 62.100 -0.025 0.000 2.104 26 T CB -2.531 66.326 68.868 -0.018 0.000 1.737 26 T HN 1.790 nan 8.240 nan 0.000 0.763 27 L N -1.782 119.416 121.223 -0.041 0.000 2.313 27 L HA 0.739 5.074 4.340 -0.008 0.000 0.283 27 L C 0.952 177.755 176.870 -0.111 0.000 1.013 27 L CA -0.781 54.030 54.840 -0.049 0.000 0.816 27 L CB 1.390 43.433 42.059 -0.027 0.000 1.236 27 L HN -0.081 nan 8.230 nan 0.000 0.419 28 K N 2.232 122.540 120.400 -0.152 0.000 2.244 28 K HA 0.242 4.558 4.320 -0.008 0.000 0.200 28 K C -0.579 175.588 176.600 -0.722 0.000 1.052 28 K CA 0.758 56.795 56.287 -0.416 0.000 0.980 28 K CB 0.292 32.554 32.500 -0.396 0.000 0.838 28 K HN 0.606 nan 8.250 nan 0.000 0.481 29 Y N -0.302 120.002 120.300 0.008 0.000 2.588 29 Y HA 0.389 4.935 4.550 -0.007 0.000 0.343 29 Y C 0.214 176.119 175.900 0.009 0.000 1.065 29 Y CA -1.216 56.889 58.100 0.009 0.000 1.038 29 Y CB 1.370 39.836 38.460 0.009 0.000 1.297 29 Y HN -0.248 nan 8.280 nan 0.000 0.467 30 I N -0.160 120.519 120.570 0.182 0.000 3.660 30 I HA 0.605 4.771 4.170 -0.008 0.000 0.285 30 I C -0.441 175.736 176.117 0.099 0.000 1.266 30 I CA -0.913 60.451 61.300 0.107 0.000 0.987 30 I CB 1.397 39.438 38.000 0.068 0.000 1.417 30 I HN 0.539 nan 8.210 nan 0.000 0.590 31 C N -0.203 119.134 119.300 0.061 0.000 2.771 31 C HA 0.750 5.205 4.460 -0.008 0.000 0.333 31 C C 1.438 176.446 174.990 0.029 0.000 1.267 31 C CA -0.048 58.996 59.018 0.042 0.000 1.721 31 C CB 1.478 29.240 27.740 0.036 0.000 2.222 31 C HN 0.900 nan 8.230 nan 0.000 0.485 32 A N 0.851 123.683 122.820 0.019 0.000 1.935 32 A HA 0.062 4.377 4.320 -0.008 0.000 0.214 32 A C 1.749 179.326 177.584 -0.011 0.000 1.178 32 A CA 1.350 53.391 52.037 0.007 0.000 0.640 32 A CB -0.377 18.626 19.000 0.004 0.000 0.825 32 A HN 0.936 nan 8.150 nan 0.000 0.447 33 E N -0.728 119.457 120.200 -0.025 0.000 2.035 33 E HA -0.097 4.248 4.350 -0.008 0.000 0.191 33 E C 2.139 178.720 176.600 -0.032 0.000 0.966 33 E CA 1.241 57.609 56.400 -0.053 0.000 0.823 33 E CB -0.266 29.364 29.700 -0.116 0.000 0.791 33 E HN 0.773 nan 8.360 nan 0.000 0.459 34 C N -0.266 119.023 119.300 -0.019 0.000 2.594 34 C HA 0.278 4.734 4.460 -0.008 0.000 0.265 34 C C 0.729 175.721 174.990 0.003 0.000 1.351 34 C CA -0.325 58.690 59.018 -0.007 0.000 1.744 34 C CB -0.372 27.369 27.740 0.002 0.000 1.890 34 C HN 0.231 nan 8.230 nan 0.000 0.551 35 S N 0.823 116.528 115.700 0.008 0.000 3.968 35 S HA -0.140 4.326 4.470 -0.008 0.000 0.373 35 S C 0.031 174.644 174.600 0.021 0.000 0.974 35 S CA 0.764 58.973 58.200 0.015 0.000 1.124 35 S CB -2.082 61.124 63.200 0.010 0.000 0.862 35 S HN 1.031 nan 8.310 nan 0.000 0.492 36 S N 0.674 116.391 115.700 0.028 0.000 2.537 36 S HA 0.359 4.825 4.470 -0.008 0.000 0.275 36 S C 0.422 175.048 174.600 0.043 0.000 1.272 36 S CA -0.554 57.666 58.200 0.032 0.000 1.050 36 S CB 0.505 63.726 63.200 0.034 0.000 0.961 36 S HN 0.375 nan 8.310 nan 0.000 0.496 37 K N 4.240 124.663 120.400 0.038 0.000 2.502 37 K HA 0.178 4.493 4.320 -0.008 0.000 0.244 37 K C -0.795 175.837 176.600 0.054 0.000 1.249 37 K CA -0.382 55.930 56.287 0.042 0.000 1.193 37 K CB -0.136 32.380 32.500 0.026 0.000 1.674 37 K HN 0.371 nan 8.250 nan 0.000 0.302 38 L N 0.303 121.575 121.223 0.082 0.000 2.439 38 L HA 0.146 4.481 4.340 -0.008 0.000 0.261 38 L C 0.947 177.906 176.870 0.148 0.000 1.153 38 L CA 0.289 55.191 54.840 0.102 0.000 0.808 38 L CB 1.426 43.545 42.059 0.101 0.000 1.126 38 L HN 0.178 nan 8.230 nan 0.000 0.460 39 S N 1.941 117.725 115.700 0.139 0.000 2.598 39 S HA 0.455 4.921 4.470 -0.008 0.000 0.209 39 S C -0.489 174.207 174.600 0.160 0.000 1.029 39 S CA -0.472 57.816 58.200 0.146 0.000 1.172 39 S CB -0.313 62.918 63.200 0.051 0.000 1.427 39 S HN 0.413 nan 8.310 nan 0.000 0.418 40 L N 2.402 123.749 121.223 0.206 0.000 2.421 40 L HA 0.634 4.969 4.340 -0.008 0.000 0.263 40 L C 0.848 177.806 176.870 0.147 0.000 1.122 40 L CA -0.224 54.689 54.840 0.122 0.000 0.804 40 L CB 1.678 43.769 42.059 0.053 0.000 1.150 40 L HN 0.583 nan 8.230 nan 0.000 0.457 41 S N 0.290 116.040 115.700 0.083 0.000 2.801 41 S HA 0.718 5.183 4.470 -0.008 0.000 0.312 41 S C -0.549 174.077 174.600 0.044 0.000 1.112 41 S CA -1.067 57.178 58.200 0.076 0.000 0.943 41 S CB 1.329 64.561 63.200 0.053 0.000 1.269 41 S HN 0.538 nan 8.310 nan 0.000 0.558 42 R N -0.565 119.958 120.500 0.038 0.000 2.615 42 R HA 0.606 4.941 4.340 -0.008 0.000 0.270 42 R C 0.104 176.412 176.300 0.013 0.000 1.081 42 R CA 0.347 56.460 56.100 0.022 0.000 1.154 42 R CB -1.400 28.914 30.300 0.022 0.000 1.063 42 R HN 0.771 nan 8.270 nan 0.000 0.519 43 T N -0.971 113.587 114.554 0.006 0.000 4.543 43 T HA -0.185 4.160 4.350 -0.008 0.000 0.313 43 T C -0.054 174.645 174.700 -0.001 0.000 1.051 43 T CA 1.820 63.922 62.100 0.002 0.000 2.160 43 T CB -1.392 67.478 68.868 0.004 0.000 1.904 43 T HN 0.915 nan 8.240 nan 0.000 0.924 44 D N -1.592 118.806 120.400 -0.004 0.000 2.401 44 D HA 0.567 5.202 4.640 -0.008 0.000 0.269 44 D C 1.610 177.894 176.300 -0.027 0.000 1.117 44 D CA 1.045 55.039 54.000 -0.011 0.000 0.829 44 D CB 0.032 40.830 40.800 -0.004 0.000 1.350 44 D HN 0.431 nan 8.370 nan 0.000 0.529 45 A N -0.863 121.940 122.820 -0.030 0.000 1.348 45 A HA -0.328 3.987 4.320 -0.008 0.000 0.222 45 A C 0.773 178.310 177.584 -0.077 0.000 0.458 45 A CA 2.412 54.422 52.037 -0.044 0.000 1.095 45 A CB -1.355 17.625 19.000 -0.033 0.000 1.469 45 A HN 0.525 nan 8.150 nan 0.000 0.721 46 V N -3.767 116.103 119.914 -0.074 0.000 3.080 46 V HA 0.863 4.978 4.120 -0.008 0.000 0.311 46 V C 0.245 176.295 176.094 -0.074 0.000 1.389 46 V CA 0.044 62.290 62.300 -0.090 0.000 1.049 46 V CB 1.306 33.089 31.823 -0.067 0.000 1.078 46 V HN 1.650 nan 8.190 nan 0.000 0.468 47 R N -1.403 119.058 120.500 -0.065 0.000 4.220 47 R HA -0.065 4.270 4.340 -0.008 0.000 0.314 47 R C -0.511 175.772 176.300 -0.027 0.000 0.248 47 R CA 0.642 56.719 56.100 -0.039 0.000 1.043 47 R CB -1.423 28.857 30.300 -0.034 0.000 1.220 47 R HN 1.267 nan 8.270 nan 0.000 0.440 48 C N 0.294 119.592 119.300 -0.003 0.000 3.015 48 C HA 0.759 5.214 4.460 -0.008 0.000 0.161 48 C C -0.958 174.041 174.990 0.015 0.000 2.859 48 C CA -0.308 58.718 59.018 0.014 0.000 1.951 48 C CB 1.092 28.853 27.740 0.036 0.000 3.072 48 C HN 0.629 nan 8.230 nan 0.000 0.388 49 K N 1.137 121.551 120.400 0.023 0.000 2.740 49 K HA 0.297 4.612 4.320 -0.008 0.000 0.246 49 K C -0.735 175.878 176.600 0.022 0.000 1.021 49 K CA 0.304 56.603 56.287 0.020 0.000 1.021 49 K CB 1.085 33.597 32.500 0.021 0.000 1.233 49 K HN 0.865 nan 8.250 nan 0.000 0.497 50 D N -0.388 120.024 120.400 0.019 0.000 3.164 50 D HA -0.312 4.323 4.640 -0.008 0.000 0.194 50 D C 1.373 177.694 176.300 0.035 0.000 1.437 50 D CA 2.442 56.455 54.000 0.021 0.000 2.125 50 D CB -1.015 39.797 40.800 0.019 0.000 1.321 50 D HN 0.677 nan 8.370 nan 0.000 0.465 51 C N 0.323 119.650 119.300 0.045 0.000 2.409 51 C HA 0.379 4.834 4.460 -0.008 0.000 0.284 51 C C 2.373 177.438 174.990 0.125 0.000 1.354 51 C CA 1.535 60.598 59.018 0.074 0.000 1.787 51 C CB -1.306 26.468 27.740 0.057 0.000 1.900 51 C HN 1.086 nan 8.230 nan 0.000 0.520 52 G N 0.049 108.891 108.800 0.069 0.000 5.431 52 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.322 52 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.322 52 G C 0.164 175.082 174.900 0.030 0.000 1.370 52 G CA 0.555 45.669 45.100 0.024 0.000 0.963 52 G HN 0.909 nan 8.290 nan 0.000 0.797 53 H N 2.358 121.422 119.070 -0.010 0.000 3.203 53 H HA 0.043 4.594 4.556 -0.008 0.000 0.288 53 H C 1.063 176.380 175.328 -0.018 0.000 0.908 53 H CA 1.387 57.428 56.048 -0.012 0.000 1.389 53 H CB 0.199 29.956 29.762 -0.008 0.000 1.294 53 H HN 0.538 nan 8.280 nan 0.000 0.559 54 R N 4.607 125.135 120.500 0.045 0.000 4.031 54 R HA 0.135 4.470 4.340 -0.008 0.000 0.269 54 R C 1.468 177.770 176.300 0.003 0.000 1.668 54 R CA -0.092 56.008 56.100 0.001 0.000 1.432 54 R CB -0.114 30.168 30.300 -0.030 0.000 1.374 54 R HN 0.550 nan 8.270 nan 0.000 0.681 55 I N -2.058 118.526 120.570 0.023 0.000 2.731 55 I HA 0.144 4.309 4.170 -0.008 0.000 0.235 55 I C 0.324 176.431 176.117 -0.018 0.000 1.064 55 I CA -0.228 61.078 61.300 0.010 0.000 1.439 55 I CB -0.257 37.760 38.000 0.028 0.000 1.255 55 I HN 0.087 nan 8.210 nan 0.000 0.446 56 L N 2.433 123.650 121.223 -0.011 0.000 2.932 56 L HA -0.147 4.188 4.340 -0.008 0.000 0.604 56 L C -0.757 176.125 176.870 0.020 0.000 1.002 56 L CA -0.067 54.758 54.840 -0.026 0.000 1.316 56 L CB -1.091 40.872 42.059 -0.160 0.000 1.668 56 L HN 0.326 nan 8.230 nan 0.000 0.803 57 L N 3.370 124.639 121.223 0.076 0.000 2.387 57 L HA 0.424 4.759 4.340 -0.008 0.000 0.266 57 L C 1.159 178.144 176.870 0.191 0.000 1.059 57 L CA -0.483 54.419 54.840 0.103 0.000 0.801 57 L CB 1.023 43.123 42.059 0.068 0.000 1.223 57 L HN 0.416 nan 8.230 nan 0.000 0.456 58 K N 0.986 121.485 120.400 0.164 0.000 2.577 58 K HA 0.267 4.582 4.320 -0.008 0.000 0.210 58 K C 0.651 177.274 176.600 0.038 0.000 1.048 58 K CA 0.601 56.986 56.287 0.163 0.000 1.188 58 K CB 0.013 32.599 32.500 0.143 0.000 0.910 58 K HN 0.799 nan 8.250 nan 0.000 0.483 59 A N 0.423 123.271 122.820 0.046 0.000 4.856 59 A HA -0.325 3.990 4.320 -0.008 0.000 0.322 59 A C 0.422 178.009 177.584 0.005 0.000 1.914 59 A CA 1.805 53.849 52.037 0.012 0.000 0.719 59 A CB -0.817 18.165 19.000 -0.029 0.000 1.353 59 A HN 0.513 nan 8.150 nan 0.000 0.388 60 R N -2.335 118.157 120.500 -0.014 0.000 2.789 60 R HA 0.588 4.923 4.340 -0.008 0.000 0.279 60 R C -1.400 174.888 176.300 -0.019 0.000 1.010 60 R CA 0.458 56.555 56.100 -0.005 0.000 0.855 60 R CB 0.183 30.484 30.300 0.002 0.000 1.312 60 R HN 1.128 nan 8.270 nan 0.000 0.479 61 T N 1.299 115.847 114.554 -0.011 0.000 2.855 61 T HA 0.394 4.740 4.350 -0.008 0.000 0.281 61 T C 0.246 174.938 174.700 -0.013 0.000 1.007 61 T CA -0.821 61.268 62.100 -0.018 0.000 1.009 61 T CB 1.702 70.561 68.868 -0.016 0.000 0.983 61 T HN 0.449 nan 8.240 nan 0.000 0.455 62 K N 0.809 121.198 120.400 -0.018 0.000 2.361 62 K HA 0.064 4.379 4.320 -0.008 0.000 0.196 62 K C 1.083 177.675 176.600 -0.013 0.000 1.039 62 K CA 0.160 56.439 56.287 -0.014 0.000 1.001 62 K CB 0.181 32.671 32.500 -0.016 0.000 0.795 62 K HN 0.493 nan 8.250 nan 0.000 0.495 63 R N 2.118 122.607 120.500 -0.018 0.000 2.441 63 R HA 0.129 4.464 4.340 -0.008 0.000 0.300 63 R C -0.719 175.566 176.300 -0.025 0.000 1.284 63 R CA -0.121 55.966 56.100 -0.021 0.000 1.069 63 R CB -0.519 29.766 30.300 -0.025 0.000 1.087 63 R HN -0.020 nan 8.270 nan 0.000 0.519 64 L N 3.059 124.270 121.223 -0.019 0.000 2.485 64 L HA 0.062 4.397 4.340 -0.008 0.000 0.275 64 L C 0.662 177.505 176.870 -0.045 0.000 1.207 64 L CA -0.474 54.357 54.840 -0.014 0.000 0.855 64 L CB 0.706 42.768 42.059 0.004 0.000 1.114 64 L HN 0.429 nan 8.230 nan 0.000 0.485 65 V N 0.480 120.358 119.914 -0.061 0.000 2.539 65 V HA 0.411 4.526 4.120 -0.008 0.000 0.292 65 V C -0.200 175.715 176.094 -0.298 0.000 1.045 65 V CA -0.857 61.326 62.300 -0.194 0.000 0.945 65 V CB 1.436 33.114 31.823 -0.241 0.000 0.993 65 V HN 0.830 nan 8.190 nan 0.000 0.464 66 Q N 2.209 121.759 119.800 -0.416 0.000 2.274 66 Q HA 0.579 4.914 4.340 -0.008 0.000 0.260 66 Q C -2.068 173.608 176.000 -0.540 0.000 0.974 66 Q CA -0.601 55.020 55.803 -0.304 0.000 0.876 66 Q CB 1.867 30.511 28.738 -0.157 0.000 1.297 66 Q HN 0.808 nan 8.270 nan 0.000 0.446 67 F N 1.923 121.872 119.950 -0.001 0.000 2.539 67 F HA 0.279 4.805 4.527 -0.001 0.000 0.328 67 F C 0.017 175.817 175.800 -0.001 0.000 1.148 67 F CA -0.800 57.199 58.000 -0.001 0.000 0.940 67 F CB 1.725 40.724 39.000 -0.001 0.000 1.194 67 F HN 0.485 nan 8.300 nan 0.000 0.438 68 E N 1.687 121.988 120.200 0.168 0.000 2.481 68 E HA 0.200 4.546 4.350 -0.008 0.000 0.263 68 E C 0.018 176.696 176.600 0.130 0.000 0.992 68 E CA 0.113 56.581 56.400 0.113 0.000 0.938 68 E CB 0.755 30.502 29.700 0.078 0.000 0.933 68 E HN 0.661 nan 8.360 nan 0.000 0.453 69 A N 4.159 127.025 122.820 0.077 0.000 2.965 69 A HA 0.241 4.556 4.320 -0.008 0.000 0.304 69 A C -0.203 177.397 177.584 0.026 0.000 1.214 69 A CA -0.327 51.740 52.037 0.050 0.000 0.977 69 A CB 0.096 19.119 19.000 0.040 0.000 1.127 69 A HN 0.446 nan 8.150 nan 0.000 0.572 70 R N 0.000 120.518 120.500 0.030 0.000 2.786 70 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 70 R CA 0.000 56.111 56.100 0.019 0.000 0.921 70 R CB 0.000 30.312 30.300 0.021 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535