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 3mjh_1_B DATA FIRST_RESID 36 DATA SEQUENCE SSSEGFICPQ CMKSLGSADE LFKHYEAVHD AGND 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.593 174.600 -0.012 0.000 1.055 36 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 36 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 37 S N 2.891 118.582 115.700 -0.015 0.000 2.558 37 S HA 0.231 4.701 4.470 -0.000 0.000 0.288 37 S C 1.534 176.117 174.600 -0.028 0.000 1.318 37 S CA 0.410 58.596 58.200 -0.023 0.000 1.056 37 S CB 0.520 63.703 63.200 -0.030 0.000 0.853 37 S HN 1.442 nan 8.310 nan 0.000 0.505 38 S N 2.468 118.149 115.700 -0.030 0.000 2.603 38 S HA 0.203 4.673 4.470 -0.000 0.000 0.220 38 S C 0.310 174.882 174.600 -0.046 0.000 0.967 38 S CA -0.104 58.077 58.200 -0.032 0.000 0.920 38 S CB -0.197 62.987 63.200 -0.026 0.000 0.773 38 S HN 0.790 nan 8.310 nan 0.000 0.529 39 E N -0.558 119.605 120.200 -0.061 0.000 2.314 39 E HA 0.569 4.919 4.350 -0.000 0.000 0.272 39 E C -0.238 176.281 176.600 -0.134 0.000 0.884 39 E CA -0.248 56.095 56.400 -0.094 0.000 0.753 39 E CB 1.603 31.249 29.700 -0.090 0.000 1.213 39 E HN 0.388 nan 8.360 nan 0.000 0.432 40 G N 1.983 110.654 108.800 -0.215 0.000 2.302 40 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.264 40 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.264 40 G C -1.216 173.445 174.900 -0.399 0.000 1.335 40 G CA -0.804 44.077 45.100 -0.366 0.000 0.982 40 G HN 0.326 nan 8.290 nan 0.000 0.473 41 F N 1.609 121.546 119.950 -0.021 0.000 2.651 41 F HA 0.445 4.972 4.527 -0.000 0.000 0.369 41 F C 1.159 176.937 175.800 -0.036 0.000 1.187 41 F CA -0.202 57.779 58.000 -0.032 0.000 1.335 41 F CB -0.513 38.474 39.000 -0.022 0.000 1.707 41 F HN 0.167 nan 8.300 nan 0.000 0.637 42 I N 0.569 121.169 120.570 0.049 0.000 2.441 42 I HA 0.020 4.189 4.170 -0.000 0.000 0.287 42 I C 0.490 176.641 176.117 0.056 0.000 1.049 42 I CA -0.468 60.850 61.300 0.030 0.000 1.381 42 I CB 0.680 38.678 38.000 -0.003 0.000 1.409 42 I HN 0.330 nan 8.210 nan 0.000 0.523 43 C N 9.869 129.213 119.300 0.074 0.000 2.555 43 C HA 0.232 4.692 4.460 -0.000 0.000 0.385 43 C C -0.525 174.536 174.990 0.119 0.000 1.296 43 C CA -1.400 57.721 59.018 0.171 0.000 1.757 43 C CB -0.161 27.749 27.740 0.285 0.000 2.445 43 C HN 0.661 nan 8.230 nan 0.000 0.571 44 P HA -0.128 nan 4.420 nan 0.000 0.225 44 P C 1.209 178.522 177.300 0.023 0.000 1.148 44 P CA 1.397 64.529 63.100 0.052 0.000 0.779 44 P CB 0.110 31.834 31.700 0.040 0.000 0.780 45 Q N -0.563 119.234 119.800 -0.005 0.000 2.123 45 Q HA -0.033 4.307 4.340 -0.000 0.000 0.196 45 Q C 2.055 177.991 176.000 -0.106 0.000 0.958 45 Q CA 1.735 57.425 55.803 -0.188 0.000 0.841 45 Q CB -0.280 28.014 28.738 -0.739 0.000 0.915 45 Q HN 0.421 nan 8.270 nan 0.000 0.455 46 C N -2.432 116.880 119.300 0.020 0.000 3.491 46 C HA 0.396 4.856 4.460 -0.000 0.000 0.298 46 C C 0.922 175.945 174.990 0.056 0.000 1.424 46 C CA -0.461 58.602 59.018 0.076 0.000 1.772 46 C CB 0.475 28.329 27.740 0.190 0.000 2.447 46 C HN 0.392 nan 8.230 nan 0.000 0.670 47 M N -0.368 119.258 119.600 0.044 0.000 2.907 47 M HA -0.186 4.294 4.480 -0.000 0.000 0.186 47 M C 0.245 176.546 176.300 0.003 0.000 0.631 47 M CA 1.216 56.528 55.300 0.020 0.000 0.700 47 M CB -2.572 30.034 32.600 0.009 0.000 2.523 47 M HN 0.809 nan 8.290 nan 0.000 0.323 48 K N 1.701 122.094 120.400 -0.011 0.000 2.472 48 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 48 K C 0.265 176.815 176.600 -0.083 0.000 1.028 48 K CA 0.410 56.645 56.287 -0.088 0.000 1.045 48 K CB 0.517 32.869 32.500 -0.246 0.000 0.902 48 K HN 0.195 nan 8.250 nan 0.000 0.478 49 S N 4.563 120.232 115.700 -0.052 0.000 2.452 49 S HA 0.370 4.840 4.470 -0.000 0.000 0.284 49 S C -0.613 173.980 174.600 -0.013 0.000 1.171 49 S CA -0.837 57.353 58.200 -0.016 0.000 1.064 49 S CB 0.140 63.337 63.200 -0.004 0.000 0.967 49 S HN 0.466 nan 8.310 nan 0.000 0.484 50 L N 3.625 124.867 121.223 0.031 0.000 2.322 50 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 50 L C 1.647 178.593 176.870 0.126 0.000 1.012 50 L CA -0.586 54.279 54.840 0.042 0.000 0.815 50 L CB 1.117 43.185 42.059 0.015 0.000 1.295 50 L HN 0.748 nan 8.230 nan 0.000 0.438 51 G N -0.401 108.449 108.800 0.082 0.000 2.511 51 G HA2 0.072 4.032 3.960 -0.000 0.000 0.217 51 G HA3 0.072 4.032 3.960 -0.000 0.000 0.217 51 G C 0.375 175.341 174.900 0.110 0.000 1.133 51 G CA 0.800 45.964 45.100 0.108 0.000 0.792 51 G HN 0.591 nan 8.290 nan 0.000 0.539 52 S N -2.492 113.162 115.700 -0.077 0.000 2.638 52 S HA 0.680 5.150 4.470 -0.000 0.000 0.274 52 S C 0.965 175.017 174.600 -0.913 0.000 1.157 52 S CA 0.211 58.116 58.200 -0.492 0.000 0.826 52 S CB 1.390 64.440 63.200 -0.249 0.000 1.139 52 S HN 0.481 nan 8.310 nan 0.000 0.474 53 A N 0.869 122.845 122.820 -1.407 0.000 1.883 53 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 53 A C 1.714 179.249 177.584 -0.082 0.000 1.186 53 A CA 2.387 53.991 52.037 -0.722 0.000 0.624 53 A CB -1.525 17.252 19.000 -0.371 0.000 0.822 53 A HN 0.969 nan 8.150 nan 0.000 0.444 54 D N -0.527 119.843 120.400 -0.050 0.000 2.123 54 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 54 D C 1.902 178.256 176.300 0.091 0.000 0.992 54 D CA 1.684 55.734 54.000 0.082 0.000 0.833 54 D CB -0.203 40.594 40.800 -0.004 0.000 0.954 54 D HN 0.629 nan 8.370 nan 0.000 0.455 55 E N -0.715 119.489 120.200 0.007 0.000 2.110 55 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 55 E C 1.982 178.642 176.600 0.099 0.000 0.988 55 E CA 0.425 56.851 56.400 0.043 0.000 0.804 55 E CB -0.096 29.609 29.700 0.009 0.000 0.745 55 E HN 0.260 nan 8.360 nan 0.000 0.458 56 L N 0.274 121.529 121.223 0.054 0.000 1.994 56 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 56 L C 1.913 178.856 176.870 0.123 0.000 1.071 56 L CA 1.682 56.571 54.840 0.082 0.000 0.745 56 L CB -0.654 41.395 42.059 -0.017 0.000 0.892 56 L HN 0.001 nan 8.230 nan 0.000 0.431 57 F N 0.381 120.382 119.950 0.085 0.000 2.095 57 F HA -0.238 4.289 4.527 0.000 0.000 0.298 57 F C 2.470 178.334 175.800 0.106 0.000 1.104 57 F CA 1.909 59.957 58.000 0.080 0.000 1.232 57 F CB -0.622 38.388 39.000 0.016 0.000 0.987 57 F HN 0.058 nan 8.300 nan 0.000 0.475 58 K N -0.821 119.744 120.400 0.275 0.000 2.001 58 K HA -0.298 4.022 4.320 -0.000 0.000 0.214 58 K C 2.025 178.711 176.600 0.143 0.000 1.050 58 K CA 2.088 58.475 56.287 0.166 0.000 0.934 58 K CB -0.641 31.929 32.500 0.117 0.000 0.718 58 K HN 0.340 nan 8.250 nan 0.000 0.443 59 H N -0.389 118.733 119.070 0.087 0.000 2.289 59 H HA -0.226 4.329 4.556 -0.000 0.000 0.296 59 H C 2.035 177.381 175.328 0.031 0.000 1.091 59 H CA 2.167 58.240 56.048 0.042 0.000 1.274 59 H CB -0.525 29.268 29.762 0.052 0.000 1.364 59 H HN 0.298 nan 8.280 nan 0.000 0.490 60 Y N 1.098 121.321 120.300 -0.128 0.000 2.128 60 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 60 Y C 2.378 178.201 175.900 -0.128 0.000 1.154 60 Y CA 1.973 60.006 58.100 -0.111 0.000 1.149 60 Y CB 0.047 38.557 38.460 0.084 0.000 0.976 60 Y HN 0.315 nan 8.280 nan 0.000 0.505 61 E N -0.242 120.056 120.200 0.162 0.000 2.204 61 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 61 E C 2.221 178.792 176.600 -0.050 0.000 0.989 61 E CA 0.960 57.420 56.400 0.100 0.000 0.824 61 E CB -0.408 29.373 29.700 0.134 0.000 0.756 61 E HN 0.571 nan 8.360 nan 0.000 0.477 62 A N 0.296 123.041 122.820 -0.125 0.000 2.016 62 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 62 A C 2.276 179.702 177.584 -0.262 0.000 1.162 62 A CA 0.854 52.799 52.037 -0.153 0.000 0.662 62 A CB 0.231 19.162 19.000 -0.115 0.000 0.812 62 A HN 0.129 nan 8.150 nan 0.000 0.450 63 V N -1.792 117.826 119.914 -0.493 0.000 3.359 63 V HA 0.091 4.211 4.120 -0.000 0.000 0.245 63 V C 1.384 177.061 176.094 -0.695 0.000 1.247 63 V CA 0.641 62.556 62.300 -0.641 0.000 1.145 63 V CB -0.390 30.861 31.823 -0.954 0.000 0.906 63 V HN 0.641 nan 8.190 nan 0.000 0.464 64 H N -1.002 117.792 119.070 -0.461 0.000 2.755 64 H HA 0.292 4.848 4.556 -0.000 0.000 0.273 64 H C 0.001 175.145 175.328 -0.307 0.000 1.055 64 H CA -0.124 55.623 56.048 -0.502 0.000 1.191 64 H CB 0.703 29.863 29.762 -1.004 0.000 1.536 64 H HN 0.316 nan 8.280 nan 0.000 0.529 65 D N 1.115 121.467 120.400 -0.079 0.000 2.443 65 D HA 0.285 4.925 4.640 -0.000 0.000 0.221 65 D C 0.624 176.935 176.300 0.018 0.000 1.097 65 D CA -0.184 53.843 54.000 0.046 0.000 0.865 65 D CB 0.351 41.223 40.800 0.120 0.000 1.034 65 D HN 0.249 nan 8.370 nan 0.000 0.511 66 A N 3.293 126.127 122.820 0.023 0.000 2.783 66 A HA -0.081 4.239 4.320 -0.000 0.000 0.292 66 A C 1.642 179.228 177.584 0.003 0.000 1.495 66 A CA 1.804 53.851 52.037 0.018 0.000 0.787 66 A CB -1.913 17.105 19.000 0.030 0.000 1.017 66 A HN 1.601 nan 8.150 nan 0.000 0.516 67 G N -1.824 106.968 108.800 -0.012 0.000 3.444 67 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.222 67 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.222 67 G C 0.341 175.224 174.900 -0.028 0.000 1.358 67 G CA 1.213 46.301 45.100 -0.021 0.000 0.880 67 G HN 1.999 nan 8.290 nan 0.000 0.555 68 N N -1.118 117.572 118.700 -0.016 0.000 3.517 68 N HA 0.508 5.248 4.740 -0.000 0.000 0.329 68 N C -1.182 174.329 175.510 0.001 0.000 1.569 68 N CA 0.539 53.579 53.050 -0.017 0.000 0.852 68 N CB 0.943 39.418 38.487 -0.019 0.000 1.955 68 N HN 0.479 nan 8.380 nan 0.000 0.555 69 D N 0.000 120.401 120.400 0.002 0.000 6.856 69 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 69 D CA 0.000 54.008 54.000 0.013 0.000 0.868 69 D CB 0.000 40.812 40.800 0.021 0.000 0.688 69 D HN 0.000 nan 8.370 nan 0.000 0.683