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_D 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 1.722 117.422 115.700 -0.000 0.000 2.423 23 S HA -0.221 4.248 4.470 -0.001 0.000 0.231 23 S C 1.210 175.810 174.600 -0.000 0.000 1.014 23 S CA 2.923 61.123 58.200 -0.000 0.000 0.965 23 S CB 0.101 63.301 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 0.194 120.594 120.400 -0.000 0.000 2.144 24 D HA 0.134 4.774 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 3.341 57.341 54.000 -0.000 0.000 0.853 24 D CB -0.991 39.809 40.800 -0.000 0.000 1.007 24 D HN -0.034 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 1.482 178.783 177.300 0.001 0.000 1.148 25 P CA 2.108 65.209 63.100 0.001 0.000 0.822 25 P CB -0.155 31.545 31.700 0.001 0.000 0.784 26 L N -3.606 117.618 121.223 0.001 0.000 2.083 26 L HA -0.342 3.999 4.340 0.001 0.000 0.209 26 L C 1.988 178.859 176.870 0.001 0.000 1.083 26 L CA 3.149 57.989 54.840 0.001 0.000 0.752 26 L CB -0.532 41.527 42.059 0.000 0.000 0.899 26 L HN -0.089 8.142 8.230 0.001 0.000 0.433 27 V N -0.922 118.993 119.914 0.001 0.000 2.343 27 V HA -0.527 3.594 4.120 0.000 0.000 0.247 27 V C 1.983 178.077 176.094 0.001 0.000 1.051 27 V CA 3.976 66.276 62.300 0.000 0.000 1.036 27 V CB -0.250 31.573 31.823 -0.001 0.000 0.654 27 V HN -0.800 7.391 8.190 0.000 0.000 0.451 28 V N -0.237 119.678 119.914 0.002 0.000 2.358 28 V HA -0.535 3.586 4.120 0.002 0.000 0.246 28 V C 1.362 177.459 176.094 0.004 0.000 1.047 28 V CA 4.296 66.597 62.300 0.003 0.000 1.035 28 V CB -0.332 31.493 31.823 0.003 0.000 0.658 28 V HN -0.855 7.336 8.190 0.001 0.000 0.452 29 A N -1.044 121.778 122.820 0.004 0.000 1.933 29 A HA -0.339 3.984 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 3.189 55.229 52.037 0.005 0.000 0.628 29 A CB -0.951 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 -2.564 120.259 122.820 0.005 0.000 1.930 30 A HA -0.224 4.101 4.320 0.008 0.000 0.217 30 A C 2.197 179.787 177.584 0.010 0.000 1.175 30 A CA 2.835 54.877 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 -0.079 8.073 8.150 0.004 0.000 0.443 31 S N -0.040 115.664 115.700 0.007 0.000 2.368 31 S HA -0.278 4.195 4.470 0.005 0.000 0.224 31 S C 2.093 176.700 174.600 0.012 0.000 1.029 31 S CA 3.720 61.924 58.200 0.007 0.000 0.988 31 S CB -0.485 62.716 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 1.795 122.373 120.570 0.013 0.000 2.226 32 I HA -0.496 3.684 4.170 0.017 0.000 0.245 32 I C 1.460 177.592 176.117 0.026 0.000 1.100 32 I CA 4.154 65.464 61.300 0.017 0.000 1.374 32 I CB -0.168 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 -0.734 119.852 120.570 0.026 0.000 2.226 33 I HA -0.534 3.658 4.170 0.037 0.000 0.245 33 I C 1.864 178.019 176.117 0.064 0.000 1.100 33 I CA 4.256 65.578 61.300 0.037 0.000 1.374 33 I CB -0.401 37.614 38.000 0.024 0.000 1.057 33 I HN -0.585 7.637 8.210 0.019 0.000 0.413 34 G N -0.230 108.601 108.800 0.053 0.000 2.442 34 G HA2 -0.335 3.682 3.960 0.096 0.000 0.219 34 G HA3 -0.335 3.639 3.960 0.024 0.000 0.219 34 G C 1.456 176.378 174.900 0.037 0.000 1.141 34 G CA 2.229 47.361 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 2.484 123.073 120.570 0.030 0.000 2.252 35 I HA -0.318 3.859 4.170 0.012 0.000 0.245 35 I C 1.799 177.948 176.117 0.053 0.000 1.102 35 I CA 1.753 63.069 61.300 0.027 0.000 1.385 35 I CB -0.842 37.171 38.000 0.022 0.000 1.064 35 I HN -0.474 7.752 8.210 0.028 0.000 0.414 36 L N -1.234 120.030 121.223 0.068 0.000 2.046 36 L HA -0.538 3.846 4.340 0.073 0.000 0.208 36 L C 1.993 178.949 176.870 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 -0.220 8.045 8.230 0.058 0.000 0.432 37 H N 0.052 119.141 119.070 0.031 0.000 2.353 37 H HA -0.340 4.248 4.556 0.054 0.000 0.300 37 H C 2.453 177.825 175.328 0.073 0.000 1.090 37 H CA 3.302 59.374 56.048 0.041 0.000 1.327 37 H CB 0.696 30.465 29.762 0.011 0.000 1.383 37 H HN -0.283 8.117 8.280 0.201 0.000 0.508 38 L N -1.344 119.867 121.223 -0.019 0.000 2.056 38 L HA -0.372 3.882 4.340 -0.144 0.000 0.207 38 L C 1.966 178.918 176.870 0.137 0.000 1.078 38 L CA 3.299 58.115 54.840 -0.039 0.000 0.749 38 L CB -0.056 41.960 42.059 -0.071 0.000 0.901 38 L HN -0.377 7.863 8.230 0.017 0.000 0.433 39 I N -0.888 119.751 120.570 0.115 0.000 2.163 39 I HA -0.651 3.583 4.170 0.106 0.000 0.243 39 I C 1.611 177.807 176.117 0.130 0.000 1.085 39 I CA 4.300 65.667 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 0.008 8.271 8.210 0.089 0.000 0.408 40 A N -0.580 122.334 122.820 0.156 0.000 1.883 40 A HA -0.312 4.070 4.320 0.103 0.000 0.217 40 A C 1.546 179.239 177.584 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 18.074 19.000 0.181 0.000 0.822 40 A HN -0.346 7.902 8.150 0.164 0.000 0.444 41 W N -0.349 120.971 121.300 0.033 0.000 2.335 41 W HA -0.343 4.331 4.660 0.023 0.000 0.311 41 W C 1.632 178.147 176.519 -0.006 0.000 1.213 41 W CA 3.841 61.188 57.345 0.003 0.000 1.274 41 W CB 0.110 29.534 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 -0.534 3.515 4.170 -0.202 0.000 0.245 42 I C 2.247 178.302 176.117 -0.103 0.000 1.097 42 I CA 3.061 64.351 61.300 -0.016 0.000 1.363 42 I CB -1.032 37.048 38.000 0.133 0.000 1.051 42 I HN 0.071 8.516 8.210 0.391 0.000 0.413 43 L N -0.045 121.157 121.223 -0.036 0.000 2.083 43 L HA -0.352 3.963 4.340 -0.042 0.000 0.209 43 L C 1.488 178.306 176.870 -0.087 0.000 1.083 43 L CA 3.257 58.071 54.840 -0.043 0.000 0.752 43 L CB -0.189 41.870 42.059 -0.001 0.000 0.899 43 L HN -0.108 8.139 8.230 0.028 0.000 0.433 44 D N -0.860 119.467 120.400 -0.120 0.000 2.117 44 D HA -0.219 4.363 4.640 -0.098 0.000 0.198 44 D C 1.713 177.874 176.300 -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 -0.150 0.000 0.967 44 D HN -0.265 7.974 8.370 -0.094 0.075 0.464 45 R N -2.479 117.795 120.500 -0.378 0.000 2.115 45 R HA -0.124 4.006 4.340 -0.349 0.000 0.230 45 R C 0.947 177.114 176.300 -0.223 0.000 1.111 45 R CA 0.283 56.151 56.100 -0.386 0.000 0.976 45 R CB 0.118 30.043 30.300 -0.626 0.000 0.870 45 R HN -0.421 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