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_A 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 1.212 175.811 174.600 -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 -0.422 175.878 176.300 0.000 0.000 0.970 24 D CA 3.344 57.344 54.000 -0.000 0.000 0.853 24 D CB -0.988 39.812 40.800 -0.000 0.000 1.007 24 D HN -0.032 8.316 8.370 -0.000 0.022 0.469 25 P HA -0.176 4.245 4.420 0.001 0.000 0.218 25 P C 1.479 178.780 177.300 0.001 0.000 1.148 25 P CA 2.103 65.204 63.100 0.001 0.000 0.822 25 P CB -0.155 31.545 31.700 0.001 0.000 0.784 26 L N -3.582 117.641 121.223 0.001 0.000 2.083 26 L HA -0.342 3.998 4.340 0.001 0.000 0.209 26 L C 1.991 178.861 176.870 0.001 0.000 1.083 26 L CA 3.155 57.996 54.840 0.001 0.000 0.752 26 L CB -0.532 41.527 42.059 0.000 0.000 0.899 26 L HN -0.089 8.141 8.230 0.001 0.000 0.433 27 V N -0.925 118.990 119.914 0.001 0.000 2.407 27 V HA -0.527 3.594 4.120 0.000 0.000 0.248 27 V C 1.984 178.079 176.094 0.001 0.000 1.055 27 V CA 3.971 66.271 62.300 0.000 0.000 1.049 27 V CB -0.251 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 -0.228 119.687 119.914 0.002 0.000 2.343 28 V HA -0.536 3.586 4.120 0.002 0.000 0.247 28 V C 1.363 177.460 176.094 0.004 0.000 1.051 28 V CA 4.303 66.604 62.300 0.003 0.000 1.036 28 V CB -0.330 31.494 31.823 0.003 0.000 0.654 28 V HN -0.854 7.336 8.190 0.001 0.000 0.451 29 A N -1.063 121.760 122.820 0.004 0.000 1.933 29 A HA -0.339 3.985 4.320 0.006 0.000 0.218 29 A C 1.720 179.308 177.584 0.007 0.000 1.175 29 A CA 3.185 55.225 52.037 0.005 0.000 0.628 29 A CB -0.950 18.052 19.000 0.004 0.000 0.814 29 A HN -0.097 7.982 8.150 0.003 0.072 0.444 30 A N -2.551 120.272 122.820 0.005 0.000 1.930 30 A HA -0.224 4.101 4.320 0.008 0.000 0.217 30 A C 2.198 179.788 177.584 0.010 0.000 1.175 30 A CA 2.837 54.878 52.037 0.007 0.000 0.627 30 A CB -0.726 18.277 19.000 0.004 0.000 0.815 30 A HN -0.080 8.072 8.150 0.004 0.000 0.443 31 S N -0.043 115.661 115.700 0.007 0.000 2.368 31 S HA -0.278 4.195 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 3.717 61.921 58.200 0.006 0.000 0.988 31 S CB -0.486 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 1.796 122.374 120.570 0.013 0.000 2.226 32 I HA -0.497 3.684 4.170 0.017 0.000 0.245 32 I C 1.458 177.591 176.117 0.026 0.000 1.100 32 I CA 4.154 65.465 61.300 0.017 0.000 1.374 32 I CB -0.167 37.841 38.000 0.014 0.000 1.057 32 I HN -0.310 7.906 8.210 0.010 0.000 0.413 33 I N -0.739 119.846 120.570 0.026 0.000 2.226 33 I HA -0.535 3.657 4.170 0.037 0.000 0.245 33 I C 1.866 178.022 176.117 0.064 0.000 1.100 33 I CA 4.258 65.580 61.300 0.037 0.000 1.374 33 I CB -0.402 37.613 38.000 0.024 0.000 1.057 33 I HN -0.587 7.634 8.210 0.019 0.000 0.413 34 G N -0.235 108.596 108.800 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 1.453 176.376 174.900 0.037 0.000 1.141 34 G CA 2.228 47.360 45.100 0.053 0.000 0.763 34 G HN -0.393 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 -0.318 3.859 4.170 0.012 0.000 0.245 35 I C 1.800 177.949 176.117 0.053 0.000 1.102 35 I CA 1.753 63.070 61.300 0.027 0.000 1.385 35 I CB -0.841 37.172 38.000 0.022 0.000 1.064 35 I HN -0.474 7.753 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 1.993 178.950 176.870 0.144 0.000 1.077 36 L CA 3.695 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 -0.221 8.044 8.230 0.058 0.000 0.432 37 H N 0.058 119.147 119.070 0.031 0.000 2.353 37 H HA -0.341 4.247 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 3.305 59.378 56.048 0.041 0.000 1.327 37 H CB 0.695 30.463 29.762 0.011 0.000 1.383 37 H HN -0.285 8.116 8.280 0.201 0.000 0.508 38 L N -1.357 119.855 121.223 -0.019 0.000 2.056 38 L HA -0.372 3.882 4.340 -0.144 0.000 0.207 38 L C 1.967 178.920 176.870 0.137 0.000 1.078 38 L CA 3.302 58.118 54.840 -0.039 0.000 0.749 38 L CB -0.059 41.958 42.059 -0.071 0.000 0.901 38 L HN -0.378 7.862 8.230 0.017 0.000 0.433 39 I N -0.894 119.745 120.570 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 0.131 0.000 1.085 39 I CA 4.297 65.665 61.300 0.112 0.000 1.347 39 I CB -0.534 37.513 38.000 0.078 0.000 1.044 39 I HN 0.004 8.268 8.210 0.089 0.000 0.408 40 A N -0.572 122.342 122.820 0.156 0.000 1.883 40 A HA -0.312 4.070 4.320 0.103 0.000 0.217 40 A C 1.547 179.240 177.584 0.181 0.000 1.186 40 A CA 3.123 55.254 52.037 0.157 0.000 0.624 40 A CB -1.034 18.074 19.000 0.181 0.000 0.822 40 A HN -0.347 7.901 8.150 0.164 0.000 0.444 41 W N -0.348 120.971 121.300 0.033 0.000 2.335 41 W HA -0.343 4.331 4.660 0.023 0.000 0.311 41 W C 1.634 178.150 176.519 -0.006 0.000 1.213 41 W CA 3.837 61.184 57.345 0.004 0.000 1.274 41 W CB 0.109 29.533 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 -1.687 118.988 120.570 0.176 0.000 2.208 42 I HA -0.536 3.513 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 3.074 64.364 61.300 -0.015 0.000 1.363 42 I CB -1.037 37.043 38.000 0.133 0.000 1.051 42 I HN 0.072 8.517 8.210 0.392 0.000 0.413 43 L N -0.060 121.142 121.223 -0.036 0.000 2.083 43 L HA -0.352 3.963 4.340 -0.042 0.000 0.209 43 L C 1.491 178.308 176.870 -0.087 0.000 1.083 43 L CA 3.255 58.069 54.840 -0.043 0.000 0.752 43 L CB -0.190 41.869 42.059 -0.001 0.000 0.899 43 L HN -0.113 8.134 8.230 0.028 0.000 0.433 44 D N -0.861 119.467 120.400 -0.120 0.000 2.117 44 D HA -0.219 4.363 4.640 -0.098 0.000 0.198 44 D C 1.712 177.874 176.300 -0.230 0.000 0.982 44 D CA 2.348 56.256 54.000 -0.153 0.000 0.828 44 D CB -0.074 40.636 40.800 -0.149 0.000 0.967 44 D HN -0.267 7.972 8.370 -0.094 0.075 0.464 45 R N -2.473 117.800 120.500 -0.378 0.000 2.115 45 R HA -0.125 4.006 4.340 -0.349 0.000 0.230 45 R C 0.948 177.115 176.300 -0.222 0.000 1.111 45 R CA 0.284 56.152 56.100 -0.386 0.000 0.976 45 R CB 0.116 30.041 30.300 -0.626 0.000 0.870 45 R HN -0.422 7.565 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