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 2kad_1_B DATA FIRST_RESID 22 DATA SEQUENCE SSDPLVVAAS IIGILHLIAW ILDRL 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 22 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 22 S C 0.000 174.600 174.600 -0.000 0.000 1.055 22 S CA 0.000 58.200 58.200 0.000 0.000 1.107 22 S CB 0.000 63.200 63.200 0.000 0.000 0.593 23 S N 1.726 117.426 115.700 -0.000 0.000 2.423 23 S HA -0.221 4.248 4.470 -0.001 0.000 0.231 23 S C 1.211 175.811 174.600 -0.000 0.000 1.014 23 S CA 2.922 61.122 58.200 -0.000 0.000 0.965 23 S CB 0.101 63.300 63.200 -0.001 0.000 0.785 23 S HN 0.402 8.712 8.310 -0.000 0.000 0.495 24 D N 0.197 120.597 120.400 -0.000 0.000 2.144 24 D HA 0.133 4.773 4.640 -0.000 0.000 0.207 24 D C -0.421 175.879 176.300 0.000 0.000 0.970 24 D CA 3.345 57.345 54.000 -0.000 0.000 0.853 24 D CB -0.992 39.808 40.800 -0.000 0.000 1.007 24 D HN -0.033 8.315 8.370 -0.000 0.022 0.469 25 P HA -0.177 4.244 4.420 0.001 0.000 0.218 25 P C 1.484 178.785 177.300 0.001 0.000 1.148 25 P CA 2.108 65.209 63.100 0.001 0.000 0.822 25 P CB -0.156 31.545 31.700 0.001 0.000 0.784 26 L N -3.605 117.619 121.223 0.001 0.000 2.083 26 L HA -0.342 3.998 4.340 0.001 0.000 0.209 26 L C 1.990 178.860 176.870 0.001 0.000 1.083 26 L CA 3.149 57.989 54.840 0.001 0.000 0.752 26 L CB -0.529 41.530 42.059 0.000 0.000 0.899 26 L HN -0.088 8.143 8.230 0.001 0.000 0.433 27 V N -0.924 118.990 119.914 0.001 0.000 2.407 27 V HA -0.526 3.594 4.120 0.000 0.000 0.248 27 V C 1.983 178.078 176.094 0.001 0.000 1.055 27 V CA 3.972 66.272 62.300 0.000 0.000 1.049 27 V CB -0.250 31.572 31.823 -0.001 0.000 0.662 27 V HN -0.799 7.391 8.190 0.000 0.000 0.455 28 V N -0.233 119.682 119.914 0.002 0.000 2.358 28 V HA -0.534 3.587 4.120 0.002 0.000 0.246 28 V C 1.359 177.456 176.094 0.004 0.000 1.047 28 V CA 4.295 66.596 62.300 0.003 0.000 1.035 28 V CB -0.331 31.494 31.823 0.003 0.000 0.658 28 V HN -0.854 7.336 8.190 0.001 0.000 0.452 29 A N -1.048 121.775 122.820 0.004 0.000 1.933 29 A HA -0.338 3.986 4.320 0.006 0.000 0.218 29 A C 1.719 179.307 177.584 0.007 0.000 1.175 29 A CA 3.186 55.227 52.037 0.005 0.000 0.628 29 A CB -0.949 18.053 19.000 0.004 0.000 0.814 29 A HN -0.101 7.979 8.150 0.003 0.072 0.444 30 A N -2.562 120.261 122.820 0.005 0.000 1.930 30 A HA -0.223 4.102 4.320 0.008 0.000 0.217 30 A C 2.196 179.786 177.584 0.010 0.000 1.175 30 A CA 2.833 54.874 52.037 0.007 0.000 0.627 30 A CB -0.725 18.277 19.000 0.004 0.000 0.815 30 A HN -0.078 8.074 8.150 0.004 0.000 0.443 31 S N -0.031 115.674 115.700 0.007 0.000 2.368 31 S HA -0.278 4.194 4.470 0.005 0.000 0.224 31 S C 2.094 176.701 174.600 0.011 0.000 1.029 31 S CA 3.720 61.924 58.200 0.006 0.000 0.988 31 S CB -0.487 62.715 63.200 0.003 0.000 0.838 31 S HN -0.575 7.659 8.310 0.005 0.079 0.462 32 I N 1.793 122.371 120.570 0.013 0.000 2.226 32 I HA -0.496 3.684 4.170 0.017 0.000 0.245 32 I C 1.461 177.593 176.117 0.026 0.000 1.100 32 I CA 4.154 65.464 61.300 0.017 0.000 1.374 32 I CB -0.167 37.842 38.000 0.014 0.000 1.057 32 I HN -0.309 7.907 8.210 0.010 0.000 0.413 33 I N -0.736 119.850 120.570 0.026 0.000 2.226 33 I HA -0.534 3.658 4.170 0.037 0.000 0.245 33 I C 1.863 178.019 176.117 0.064 0.000 1.100 33 I CA 4.256 65.578 61.300 0.037 0.000 1.374 33 I CB -0.398 37.616 38.000 0.024 0.000 1.057 33 I HN -0.586 7.635 8.210 0.019 0.000 0.413 34 G N -0.227 108.605 108.800 0.053 0.000 2.442 34 G HA2 -0.336 3.682 3.960 0.096 0.000 0.219 34 G HA3 -0.336 3.639 3.960 0.024 0.000 0.219 34 G C 1.453 176.375 174.900 0.037 0.000 1.141 34 G CA 2.230 47.362 45.100 0.053 0.000 0.763 34 G HN -0.392 7.918 8.290 0.034 0.000 0.554 35 I N 2.482 123.070 120.570 0.030 0.000 2.252 35 I HA -0.317 3.860 4.170 0.012 0.000 0.245 35 I C 1.799 177.947 176.117 0.053 0.000 1.102 35 I CA 1.749 63.065 61.300 0.027 0.000 1.385 35 I CB -0.840 37.173 38.000 0.022 0.000 1.064 35 I HN -0.475 7.752 8.210 0.028 0.000 0.414 36 L N -1.237 120.027 121.223 0.068 0.000 2.046 36 L HA -0.538 3.846 4.340 0.073 0.000 0.208 36 L C 1.992 178.949 176.870 0.144 0.000 1.077 36 L CA 3.696 58.587 54.840 0.086 0.000 0.747 36 L CB -0.823 41.277 42.059 0.068 0.000 0.896 36 L HN -0.219 8.046 8.230 0.058 0.000 0.432 37 H N 0.055 119.144 119.070 0.031 0.000 2.353 37 H HA -0.339 4.249 4.556 0.054 0.000 0.300 37 H C 2.452 177.824 175.328 0.073 0.000 1.090 37 H CA 3.301 59.374 56.048 0.041 0.000 1.327 37 H CB 0.700 30.468 29.762 0.011 0.000 1.383 37 H HN -0.286 8.115 8.280 0.201 0.000 0.508 38 L N -1.339 119.873 121.223 -0.019 0.000 2.056 38 L HA -0.372 3.882 4.340 -0.144 0.000 0.207 38 L C 1.967 178.919 176.870 0.137 0.000 1.078 38 L CA 3.305 58.122 54.840 -0.039 0.000 0.749 38 L CB -0.057 41.959 42.059 -0.071 0.000 0.901 38 L HN -0.375 7.866 8.230 0.017 0.000 0.433 39 I N -0.895 119.744 120.570 0.115 0.000 2.163 39 I HA -0.650 3.583 4.170 0.106 0.000 0.243 39 I C 1.612 177.807 176.117 0.130 0.000 1.085 39 I CA 4.298 65.666 61.300 0.112 0.000 1.347 39 I CB -0.533 37.514 38.000 0.078 0.000 1.044 39 I HN 0.005 8.268 8.210 0.089 0.000 0.408 40 A N -0.575 122.338 122.820 0.156 0.000 1.883 40 A HA -0.312 4.070 4.320 0.103 0.000 0.217 40 A C 1.548 179.240 177.584 0.181 0.000 1.186 40 A CA 3.122 55.253 52.037 0.157 0.000 0.624 40 A CB -1.034 18.075 19.000 0.181 0.000 0.822 40 A HN -0.348 7.900 8.150 0.163 0.000 0.444 41 W N -0.347 120.973 121.300 0.033 0.000 2.335 41 W HA -0.343 4.331 4.660 0.023 0.000 0.311 41 W C 1.635 178.150 176.519 -0.006 0.000 1.213 41 W CA 3.841 61.188 57.345 0.004 0.000 1.274 41 W CB 0.108 29.532 29.460 -0.060 0.000 1.148 41 W HN -0.602 7.804 8.180 0.377 0.000 0.498 42 I N -1.698 118.977 120.570 0.175 0.000 2.208 42 I HA -0.535 3.514 4.170 -0.202 0.000 0.245 42 I C 2.248 178.303 176.117 -0.103 0.000 1.097 42 I CA 3.067 64.357 61.300 -0.016 0.000 1.363 42 I CB -1.034 37.046 38.000 0.133 0.000 1.051 42 I HN 0.072 8.517 8.210 0.391 0.000 0.413 43 L N -0.055 121.147 121.223 -0.036 0.000 2.083 43 L HA -0.351 3.964 4.340 -0.042 0.000 0.209 43 L C 1.488 178.306 176.870 -0.087 0.000 1.083 43 L CA 3.254 58.068 54.840 -0.043 0.000 0.752 43 L CB -0.189 41.869 42.059 -0.001 0.000 0.899 43 L HN -0.110 8.136 8.230 0.028 0.000 0.433 44 D N -0.857 119.471 120.400 -0.120 0.000 2.117 44 D HA -0.218 4.363 4.640 -0.098 0.000 0.198 44 D C 1.711 177.873 176.300 -0.230 0.000 0.982 44 D CA 2.347 56.255 54.000 -0.153 0.000 0.828 44 D CB -0.073 40.637 40.800 -0.149 0.000 0.967 44 D HN -0.266 7.973 8.370 -0.094 0.075 0.464 45 R N -2.475 117.798 120.500 -0.378 0.000 2.115 45 R HA -0.125 4.006 4.340 -0.349 0.000 0.230 45 R C 0.948 177.114 176.300 -0.222 0.000 1.111 45 R CA 0.283 56.151 56.100 -0.386 0.000 0.976 45 R CB 0.116 30.041 30.300 -0.625 0.000 0.870 45 R HN -0.422 7.566 8.270 -0.471 0.000 0.445 46 L N 0.000 121.120 121.223 -0.171 0.000 0.000 46 L HA 0.000 4.283 4.340 -0.095 0.000 0.000 46 L CA 0.000 54.777 54.840 -0.105 0.000 0.000 46 L CB 0.000 42.013 42.059 -0.076 0.000 0.000 46 L HN 0.000 8.118 8.230 -0.187 0.000 0.000