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 2kbw_1_B DATA FIRST_RESID 76 DATA SEQUENCE SESQEDIIRN IARHLAQVGD SMDRSIPPGL V 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 76 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 76 S C 0.000 174.596 174.600 -0.007 0.000 1.055 76 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 76 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 77 E N 1.372 121.567 120.200 -0.009 0.000 8.336 77 E HA -0.234 4.108 4.350 -0.012 0.000 0.467 77 E C -2.051 174.544 176.600 -0.009 0.000 0.951 77 E CA 0.119 56.513 56.400 -0.010 0.000 1.654 77 E CB 0.326 30.020 29.700 -0.011 0.000 0.995 77 E HN 0.153 8.507 8.360 -0.009 0.000 0.341 78 S N 0.231 115.926 115.700 -0.010 0.000 2.733 78 S HA 0.196 4.662 4.470 -0.006 0.000 0.294 78 S C 0.102 174.697 174.600 -0.008 0.000 1.149 78 S CA -0.567 57.628 58.200 -0.008 0.000 1.034 78 S CB 1.461 64.657 63.200 -0.008 0.000 1.015 78 S HN 0.146 8.449 8.310 -0.012 0.000 0.486 79 Q N 10.228 130.024 119.800 -0.006 0.000 2.224 79 Q HA -0.467 3.870 4.340 -0.005 0.000 0.213 79 Q C 0.926 176.923 176.000 -0.005 0.000 0.998 79 Q CA 4.407 60.208 55.803 -0.005 0.000 0.895 79 Q CB 0.037 28.773 28.738 -0.003 0.000 0.926 79 Q HN 0.829 9.096 8.270 -0.005 0.000 0.417 80 E N -2.662 117.535 120.200 -0.005 0.000 2.031 80 E HA -0.392 3.956 4.350 -0.003 0.000 0.193 80 E C 2.090 178.686 176.600 -0.007 0.000 0.994 80 E CA 2.706 59.103 56.400 -0.005 0.000 0.800 80 E CB -1.083 28.614 29.700 -0.004 0.000 0.752 80 E HN -0.131 8.207 8.360 -0.005 0.019 0.447 81 D N 0.711 121.105 120.400 -0.010 0.000 2.117 81 D HA -0.153 4.478 4.640 -0.014 0.000 0.198 81 D C 2.362 178.650 176.300 -0.019 0.000 0.982 81 D CA 2.457 56.448 54.000 -0.014 0.000 0.828 81 D CB 0.030 40.820 40.800 -0.016 0.000 0.967 81 D HN -0.482 7.813 8.370 -0.009 0.070 0.464 82 I N 0.769 121.329 120.570 -0.016 0.000 2.069 82 I HA -0.598 3.556 4.170 -0.026 0.000 0.237 82 I C 1.885 177.994 176.117 -0.013 0.000 1.053 82 I CA 4.426 65.716 61.300 -0.018 0.000 1.311 82 I CB -0.051 37.943 38.000 -0.012 0.000 1.030 82 I HN 0.474 8.551 8.210 -0.013 0.125 0.398 83 I N -1.110 119.456 120.570 -0.006 0.000 2.194 83 I HA -0.644 3.529 4.170 0.003 0.000 0.246 83 I C 2.241 178.358 176.117 0.001 0.000 1.093 83 I CA 4.225 65.525 61.300 0.000 0.000 1.355 83 I CB -0.522 37.479 38.000 0.001 0.000 1.046 83 I HN 0.281 8.373 8.210 -0.006 0.115 0.413 84 R N -1.192 119.306 120.500 -0.004 0.000 2.070 84 R HA -0.433 3.909 4.340 0.002 0.000 0.233 84 R C 2.403 178.699 176.300 -0.006 0.000 1.137 84 R CA 4.163 60.261 56.100 -0.003 0.000 0.945 84 R CB -0.417 29.879 30.300 -0.007 0.000 0.845 84 R HN -0.046 8.143 8.270 -0.006 0.077 0.430 85 N N 0.063 118.748 118.700 -0.024 0.000 2.142 85 N HA -0.266 4.445 4.740 -0.049 0.000 0.186 85 N C 2.432 177.921 175.510 -0.035 0.000 1.023 85 N CA 3.535 56.553 53.050 -0.054 0.000 0.852 85 N CB 0.277 38.708 38.487 -0.093 0.000 0.998 85 N HN 0.107 8.363 8.380 -0.026 0.108 0.424 86 I N 0.366 120.930 120.570 -0.009 0.000 2.179 86 I HA -0.524 3.683 4.170 0.061 0.000 0.242 86 I C 1.258 177.418 176.117 0.071 0.000 1.088 86 I CA 4.365 65.688 61.300 0.039 0.000 1.357 86 I CB -0.267 37.749 38.000 0.026 0.000 1.051 86 I HN 0.499 8.592 8.210 -0.015 0.108 0.409 87 A N -0.398 122.446 122.820 0.041 0.000 1.849 87 A HA -0.396 3.946 4.320 0.037 0.000 0.217 87 A C 1.599 179.217 177.584 0.056 0.000 1.202 87 A CA 3.554 55.615 52.037 0.039 0.000 0.629 87 A CB -1.040 17.973 19.000 0.023 0.000 0.834 87 A HN 0.524 8.573 8.150 0.024 0.115 0.447 88 R N -2.923 117.611 120.500 0.056 0.000 2.103 88 R HA -0.442 3.928 4.340 0.051 0.000 0.242 88 R C 2.422 178.800 176.300 0.130 0.000 1.142 88 R CA 3.116 59.258 56.100 0.071 0.000 0.960 88 R CB -0.741 29.593 30.300 0.056 0.000 0.858 88 R HN -0.174 8.119 8.270 0.039 0.000 0.439 89 H N 0.985 120.055 119.070 -0.000 0.000 2.353 89 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 89 H C 2.474 177.802 175.328 -0.000 0.000 1.090 89 H CA 2.765 58.813 56.048 -0.000 0.000 1.327 89 H CB -0.112 29.650 29.762 -0.000 0.000 1.383 89 H HN -0.217 8.094 8.280 0.190 0.083 0.508 90 L N -0.993 120.286 121.223 0.094 0.000 1.989 90 L HA -0.493 3.853 4.340 0.009 0.000 0.211 90 L C 1.975 178.848 176.870 0.005 0.000 1.071 90 L CA 3.508 58.366 54.840 0.030 0.000 0.749 90 L CB -0.474 41.605 42.059 0.034 0.000 0.890 90 L HN 0.498 8.608 8.230 0.125 0.196 0.431 91 A N -2.237 120.593 122.820 0.017 0.000 1.908 91 A HA -0.451 3.871 4.320 0.003 0.000 0.218 91 A C 2.323 179.904 177.584 -0.005 0.000 1.181 91 A CA 3.211 55.253 52.037 0.007 0.000 0.627 91 A CB -1.042 17.967 19.000 0.015 0.000 0.818 91 A HN 0.048 8.218 8.150 0.033 0.000 0.445 92 Q N -1.469 118.327 119.800 -0.007 0.000 2.020 92 Q HA -0.343 3.988 4.340 -0.015 0.000 0.202 92 Q C 2.511 178.472 176.000 -0.065 0.000 0.982 92 Q CA 3.568 59.353 55.803 -0.029 0.000 0.838 92 Q CB 0.118 28.842 28.738 -0.023 0.000 0.899 92 Q HN -0.390 7.884 8.270 0.014 0.004 0.423 93 V N -0.294 119.557 119.914 -0.104 0.000 2.332 93 V HA -0.477 3.568 4.120 -0.125 0.000 0.248 93 V C 2.220 178.279 176.094 -0.058 0.000 1.055 93 V CA 4.199 66.435 62.300 -0.107 0.000 1.038 93 V CB -0.625 31.125 31.823 -0.121 0.000 0.651 93 V HN 0.512 8.523 8.190 -0.113 0.111 0.450 94 G N -1.590 107.187 108.800 -0.039 0.000 2.394 94 G HA2 -0.353 3.592 3.960 -0.024 0.000 0.215 94 G HA3 -0.353 3.597 3.960 -0.018 0.000 0.215 94 G C 0.869 175.756 174.900 -0.021 0.000 1.165 94 G CA 1.801 46.886 45.100 -0.024 0.000 0.784 94 G HN 0.072 8.333 8.290 -0.037 0.006 0.535 95 D N 1.085 121.473 120.400 -0.020 0.000 2.149 95 D HA -0.204 4.430 4.640 -0.011 0.000 0.198 95 D C 2.518 178.808 176.300 -0.017 0.000 0.990 95 D CA 2.908 56.899 54.000 -0.015 0.000 0.839 95 D CB 0.086 40.880 40.800 -0.011 0.000 0.948 95 D HN 0.123 8.302 8.370 -0.021 0.178 0.460 96 S N -1.047 114.637 115.700 -0.025 0.000 2.406 96 S HA -0.015 4.444 4.470 -0.019 0.000 0.224 96 S C 1.695 176.281 174.600 -0.023 0.000 1.030 96 S CA 2.562 60.748 58.200 -0.025 0.000 0.958 96 S CB 0.389 63.569 63.200 -0.034 0.000 0.811 96 S HN -0.185 8.092 8.310 -0.033 0.014 0.489 97 M N 0.290 119.874 119.600 -0.026 0.000 2.337 97 M HA -0.340 4.127 4.480 -0.023 0.000 0.261 97 M C 0.987 177.278 176.300 -0.016 0.000 1.067 97 M CA 3.216 58.503 55.300 -0.022 0.000 1.074 97 M CB -0.275 32.311 32.600 -0.023 0.000 1.395 97 M HN -0.276 7.995 8.290 -0.031 0.000 0.431 98 D N -2.112 118.280 120.400 -0.014 0.000 2.240 98 D HA -0.079 4.555 4.640 -0.009 0.000 0.206 98 D C 2.165 178.459 176.300 -0.009 0.000 0.963 98 D CA 2.172 56.166 54.000 -0.010 0.000 0.863 98 D CB 0.293 41.087 40.800 -0.009 0.000 0.973 98 D HN -0.526 7.789 8.370 -0.015 0.047 0.501 99 R N -1.916 118.577 120.500 -0.010 0.000 2.285 99 R HA -0.099 4.237 4.340 -0.007 0.000 0.213 99 R C 0.149 176.444 176.300 -0.008 0.000 1.068 99 R CA 1.041 57.136 56.100 -0.009 0.000 1.004 99 R CB 0.174 30.468 30.300 -0.009 0.000 0.873 99 R HN -0.507 7.649 8.270 -0.012 0.106 0.467 100 S N -3.341 112.353 115.700 -0.010 0.000 2.333 100 S HA 0.032 4.498 4.470 -0.007 0.000 0.208 100 S C -1.862 172.732 174.600 -0.010 0.000 0.911 100 S CA -0.282 57.912 58.200 -0.009 0.000 1.075 100 S CB 0.474 63.669 63.200 -0.009 0.000 1.293 100 S HN -0.720 7.524 8.310 -0.011 0.059 0.396 101 I N 7.183 127.748 120.570 -0.008 0.000 2.421 101 I HA 0.206 4.371 4.170 -0.009 0.000 0.291 101 I C -0.558 175.554 176.117 -0.007 0.000 1.089 101 I CA -2.840 58.455 61.300 -0.008 0.000 1.354 101 I CB -1.401 36.595 38.000 -0.007 0.000 1.413 101 I HN 0.488 8.693 8.210 -0.007 0.000 0.513 102 P HA -0.001 4.415 4.420 -0.007 0.000 0.215 102 P C -1.252 176.045 177.300 -0.005 0.000 1.157 102 P CA 1.842 64.938 63.100 -0.007 0.000 0.874 102 P CB -1.226 30.469 31.700 -0.008 0.000 0.790 103 P HA 0.020 4.438 4.420 -0.004 0.000 0.232 103 P C -0.540 176.757 177.300 -0.004 0.000 1.738 103 P CA -0.839 62.258 63.100 -0.004 0.000 0.948 103 P CB -2.337 29.360 31.700 -0.004 0.000 1.943 104 G N 0.839 109.637 108.800 -0.004 0.000 2.402 104 G HA2 -0.421 3.537 3.960 -0.003 0.000 0.300 104 G HA3 -0.421 3.538 3.960 -0.003 0.000 0.300 104 G C -0.104 174.794 174.900 -0.004 0.000 0.987 104 G CA 1.106 46.204 45.100 -0.003 0.000 0.881 104 G HN 0.656 8.862 8.290 -0.004 0.082 0.512 105 L N -5.232 115.989 121.223 -0.004 0.000 3.976 105 L HA -0.452 3.885 4.340 -0.005 0.000 0.418 105 L C -1.234 175.634 176.870 -0.003 0.000 1.177 105 L CA 1.405 56.243 54.840 -0.004 0.000 0.968 105 L CB -0.351 41.706 42.059 -0.004 0.000 1.933 105 L HN -0.421 7.767 8.230 -0.005 0.039 0.976 106 V N 0.000 119.912 119.914 -0.003 0.000 2.409 106 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 106 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 106 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 106 V HN 0.000 8.033 8.190 -0.003 0.155 0.556