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 3knk_1_4 DATA FIRST_RESID 36 DATA SEQUENCE VPARIICGcG NVIETYSTKP EIYVEVcSKC H 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 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.158 176.094 0.107 0.000 1.182 36 V CA 0.000 62.356 62.300 0.094 0.000 1.235 36 V CB 0.000 31.854 31.823 0.051 0.000 1.184 37 P HA 0.530 nan 4.420 nan 0.000 0.271 37 P C -0.538 176.680 177.300 -0.137 0.000 1.220 37 P CA 0.236 63.251 63.100 -0.142 0.000 0.768 37 P CB 1.574 33.203 31.700 -0.118 0.000 0.848 38 A N 4.316 127.007 122.820 -0.216 0.000 2.374 38 A HA 0.598 4.918 4.320 -0.000 0.000 0.305 38 A C -0.320 177.182 177.584 -0.136 0.000 1.053 38 A CA -0.853 51.107 52.037 -0.129 0.000 0.726 38 A CB 1.454 20.414 19.000 -0.067 0.000 1.229 38 A HN 0.486 nan 8.150 nan 0.000 0.431 39 R N 1.585 122.028 120.500 -0.095 0.000 2.387 39 R HA 0.565 4.905 4.340 -0.000 0.000 0.314 39 R C -1.209 175.061 176.300 -0.050 0.000 0.958 39 R CA -0.516 55.539 56.100 -0.075 0.000 0.846 39 R CB 1.441 31.702 30.300 -0.064 0.000 1.147 39 R HN 0.629 nan 8.270 nan 0.000 0.447 40 I N 3.405 123.956 120.570 -0.031 0.000 2.566 40 I HA 0.336 4.506 4.170 -0.000 0.000 0.303 40 I C -0.113 176.013 176.117 0.014 0.000 0.983 40 I CA -0.463 60.832 61.300 -0.008 0.000 1.235 40 I CB 1.256 39.256 38.000 0.000 0.000 1.386 40 I HN 0.390 nan 8.210 nan 0.000 0.494 41 I N 4.077 124.673 120.570 0.043 0.000 2.517 41 I HA 0.198 4.368 4.170 -0.000 0.000 0.280 41 I C -0.405 175.762 176.117 0.083 0.000 1.061 41 I CA -0.400 60.946 61.300 0.076 0.000 1.091 41 I CB 1.124 39.209 38.000 0.141 0.000 1.205 41 I HN 0.575 nan 8.210 nan 0.000 0.459 42 C N 3.520 122.849 119.300 0.049 0.000 2.775 42 C HA 0.295 4.755 4.460 -0.000 0.000 0.391 42 C C 1.964 176.973 174.990 0.031 0.000 1.295 42 C CA -0.019 59.021 59.018 0.037 0.000 2.119 42 C CB 0.249 28.003 27.740 0.022 0.000 2.705 42 C HN 0.979 nan 8.230 nan 0.000 0.710 43 G N -0.577 108.235 108.800 0.020 0.000 2.887 43 G HA2 0.046 4.006 3.960 -0.000 0.000 0.211 43 G HA3 0.046 4.006 3.960 -0.000 0.000 0.211 43 G C 0.740 175.639 174.900 -0.000 0.000 1.152 43 G CA 0.785 45.887 45.100 0.003 0.000 0.769 43 G HN 0.999 nan 8.290 nan 0.000 0.541 44 c N -0.971 117.633 118.600 0.006 0.000 2.422 44 c HA 0.717 5.287 4.570 -0.000 0.000 0.301 44 c C 1.858 175.951 174.090 0.004 0.000 1.444 44 c CA -0.401 55.930 56.329 0.003 0.000 1.771 44 c CB -0.867 41.645 42.510 0.005 0.000 2.834 44 c HN 0.884 nan 8.230 nan 0.000 0.545 45 G N 1.964 110.766 108.800 0.004 0.000 3.444 45 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.222 45 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.222 45 G C 0.301 175.206 174.900 0.009 0.000 1.358 45 G CA 0.564 45.667 45.100 0.005 0.000 0.880 45 G HN 0.943 nan 8.290 nan 0.000 0.555 46 N N 0.331 119.036 118.700 0.009 0.000 2.236 46 N HA 0.193 4.933 4.740 -0.000 0.000 0.238 46 N C -0.404 175.114 175.510 0.013 0.000 1.244 46 N CA 0.979 54.035 53.050 0.010 0.000 0.848 46 N CB 0.245 38.738 38.487 0.010 0.000 1.094 46 N HN 0.431 nan 8.380 nan 0.000 0.448 47 V N 4.265 124.185 119.914 0.009 0.000 2.380 47 V HA 0.267 4.387 4.120 -0.000 0.000 0.268 47 V C -0.466 175.628 176.094 0.001 0.000 1.008 47 V CA -0.615 61.690 62.300 0.008 0.000 0.823 47 V CB 0.555 32.381 31.823 0.006 0.000 1.053 47 V HN 0.474 nan 8.190 nan 0.000 0.446 48 I N 2.755 123.326 120.570 0.002 0.000 2.471 48 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 48 I C 0.636 176.742 176.117 -0.019 0.000 1.079 48 I CA 0.431 61.730 61.300 -0.002 0.000 1.398 48 I CB 0.544 38.548 38.000 0.007 0.000 1.403 48 I HN 0.561 nan 8.210 nan 0.000 0.530 49 E N 5.545 125.727 120.200 -0.030 0.000 2.063 49 E HA 0.359 4.709 4.350 -0.000 0.000 0.265 49 E C -0.193 176.348 176.600 -0.097 0.000 0.919 49 E CA -0.271 56.084 56.400 -0.075 0.000 0.756 49 E CB 0.702 30.353 29.700 -0.081 0.000 1.120 49 E HN 0.824 nan 8.360 nan 0.000 0.414 50 T N 0.801 115.286 114.554 -0.115 0.000 2.602 50 T HA 0.448 4.798 4.350 -0.000 0.000 0.235 50 T C -0.678 173.863 174.700 -0.265 0.000 0.882 50 T CA -0.423 61.642 62.100 -0.057 0.000 1.123 50 T CB 0.456 69.367 68.868 0.071 0.000 1.662 50 T HN 0.243 nan 8.240 nan 0.000 0.536 51 Y N -0.240 120.058 120.300 -0.004 0.000 2.576 51 Y HA 0.735 5.285 4.550 0.000 0.000 0.346 51 Y C 0.858 176.754 175.900 -0.007 0.000 1.018 51 Y CA 0.150 58.246 58.100 -0.006 0.000 1.050 51 Y CB 2.551 41.008 38.460 -0.005 0.000 1.280 51 Y HN 1.222 nan 8.280 nan 0.000 0.474 52 S N -1.009 114.780 115.700 0.149 0.000 4.973 52 S HA 0.317 4.787 4.470 -0.000 0.000 0.225 52 S C -0.911 173.718 174.600 0.047 0.000 1.171 52 S CA -0.311 57.935 58.200 0.078 0.000 1.374 52 S CB 0.420 63.646 63.200 0.044 0.000 1.686 52 S HN 1.039 nan 8.310 nan 0.000 0.373 53 T N 0.602 115.167 114.554 0.019 0.000 3.105 53 T HA 0.691 5.041 4.350 -0.000 0.000 0.321 53 T C -1.412 173.280 174.700 -0.013 0.000 1.135 53 T CA -0.149 61.954 62.100 0.005 0.000 1.053 53 T CB 1.452 70.323 68.868 0.006 0.000 1.133 53 T HN 1.859 nan 8.240 nan 0.000 0.463 54 K N 0.143 120.530 120.400 -0.022 0.000 6.402 54 K HA -0.097 4.223 4.320 -0.000 0.000 0.650 54 K C -2.684 173.884 176.600 -0.054 0.000 1.670 54 K CA -0.138 56.125 56.287 -0.039 0.000 1.619 54 K CB -1.931 30.544 32.500 -0.041 0.000 1.825 54 K HN 0.475 nan 8.250 nan 0.000 0.338 55 P HA -0.060 nan 4.420 nan 0.000 0.279 55 P C -0.767 176.476 177.300 -0.095 0.000 1.451 55 P CA 0.656 63.712 63.100 -0.073 0.000 0.783 55 P CB 0.268 31.927 31.700 -0.069 0.000 1.490 56 E N 1.340 121.466 120.200 -0.122 0.000 2.182 56 E HA 0.304 4.654 4.350 -0.000 0.000 0.258 56 E C -1.187 175.282 176.600 -0.218 0.000 0.879 56 E CA -0.499 55.777 56.400 -0.206 0.000 0.754 56 E CB 0.886 30.435 29.700 -0.250 0.000 1.162 56 E HN -0.053 nan 8.360 nan 0.000 0.419 57 I N 5.600 126.051 120.570 -0.198 0.000 2.540 57 I HA 0.180 4.350 4.170 -0.000 0.000 0.280 57 I C -0.992 175.122 176.117 -0.005 0.000 1.083 57 I CA -0.501 60.735 61.300 -0.107 0.000 1.080 57 I CB 1.144 39.121 38.000 -0.039 0.000 1.205 57 I HN 0.541 nan 8.210 nan 0.000 0.459 58 Y N 5.139 125.437 120.300 -0.005 0.000 2.556 58 Y HA 0.287 4.837 4.550 -0.000 0.000 0.352 58 Y C 0.667 176.565 175.900 -0.003 0.000 1.006 58 Y CA -0.757 57.340 58.100 -0.004 0.000 1.277 58 Y CB 1.398 39.856 38.460 -0.003 0.000 1.136 58 Y HN 0.208 nan 8.280 nan 0.000 0.523 59 V N 4.332 124.342 119.914 0.160 0.000 2.607 59 V HA 0.092 4.212 4.120 -0.000 0.000 0.289 59 V C -0.246 175.880 176.094 0.053 0.000 1.053 59 V CA -0.423 61.926 62.300 0.083 0.000 0.996 59 V CB 1.587 33.444 31.823 0.057 0.000 0.995 59 V HN 0.651 nan 8.190 nan 0.000 0.476 60 E N 3.262 123.484 120.200 0.038 0.000 2.173 60 E HA 0.586 4.936 4.350 -0.000 0.000 0.249 60 E C -0.999 175.610 176.600 0.016 0.000 0.923 60 E CA -0.083 56.329 56.400 0.020 0.000 0.754 60 E CB 1.192 30.902 29.700 0.018 0.000 1.177 60 E HN 0.469 nan 8.360 nan 0.000 0.430 61 V N 2.021 121.942 119.914 0.012 0.000 3.419 61 V HA -0.257 3.863 4.120 -0.000 0.000 0.488 61 V C 0.529 176.631 176.094 0.014 0.000 0.682 61 V CA 0.340 62.646 62.300 0.010 0.000 2.031 61 V CB -1.709 30.119 31.823 0.008 0.000 2.473 61 V HN 0.926 nan 8.190 nan 0.000 0.503 62 c N 2.869 121.476 118.600 0.012 0.000 2.576 62 c HA 0.853 5.423 4.570 -0.000 0.000 0.394 62 c C 1.798 175.894 174.090 0.011 0.000 1.876 62 c CA 0.058 56.395 56.329 0.013 0.000 1.858 62 c CB 1.183 43.701 42.510 0.013 0.000 1.943 62 c HN 1.633 nan 8.230 nan 0.000 0.479 63 S N -0.969 114.737 115.700 0.011 0.000 2.677 63 S HA 0.249 4.719 4.470 -0.000 0.000 0.246 63 S C 0.205 174.810 174.600 0.008 0.000 1.005 63 S CA -0.139 58.067 58.200 0.010 0.000 1.062 63 S CB -0.935 62.271 63.200 0.011 0.000 0.778 63 S HN 0.745 nan 8.310 nan 0.000 0.461 64 K N 0.225 120.630 120.400 0.008 0.000 2.972 64 K HA 0.371 4.691 4.320 -0.000 0.000 0.209 64 K C -0.899 175.704 176.600 0.005 0.000 1.128 64 K CA -0.127 56.163 56.287 0.006 0.000 1.024 64 K CB 0.511 33.014 32.500 0.006 0.000 0.754 64 K HN 0.449 nan 8.250 nan 0.000 0.454 65 C N -0.798 118.505 119.300 0.005 0.000 3.855 65 C HA 0.280 4.740 4.460 -0.000 0.000 0.293 65 C C 0.228 175.220 174.990 0.004 0.000 2.137 65 C CA -0.224 58.797 59.018 0.004 0.000 1.620 65 C CB -0.362 27.380 27.740 0.004 0.000 3.244 65 C HN 0.725 nan 8.230 nan 0.000 0.501 66 H N 0.000 119.073 119.070 0.005 0.000 2.539 66 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 66 H CA 0.000 nan 56.048 nan 0.000 1.023 66 H CB 0.000 nan 29.762 nan 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496