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 3kzi_1_K DATA FIRST_RESID 10 DATA SEQUENCE KLPEAYAIFD PLVDVLPVIP VLFLALAFVW QAAVGFR 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.600 176.600 -0.000 0.000 0.988 10 K CA 0.000 56.288 56.287 0.001 0.000 0.838 10 K CB 0.000 32.504 32.500 0.007 0.000 1.064 11 L N 3.100 124.321 121.223 -0.003 0.000 3.009 11 L HA -0.120 4.220 4.340 -0.000 0.000 0.302 11 L C -1.700 175.190 176.870 0.033 0.000 1.060 11 L CA -0.086 54.748 54.840 -0.010 0.000 0.941 11 L CB -0.528 41.549 42.059 0.029 0.000 1.406 11 L HN 0.346 nan 8.230 nan 0.000 0.473 12 P HA -0.149 nan 4.420 nan 0.000 0.260 12 P C 0.739 178.135 177.300 0.161 0.000 1.147 12 P CA 0.339 63.499 63.100 0.101 0.000 0.758 12 P CB 0.507 32.286 31.700 0.133 0.000 0.744 13 E N 4.576 124.827 120.200 0.084 0.000 2.257 13 E HA -0.347 4.003 4.350 -0.000 0.000 0.229 13 E C 1.866 178.483 176.600 0.027 0.000 1.089 13 E CA 2.720 59.150 56.400 0.049 0.000 0.947 13 E CB -0.914 28.801 29.700 0.025 0.000 0.808 13 E HN 0.511 nan 8.360 nan 0.000 0.471 14 A N -0.645 122.168 122.820 -0.012 0.000 1.851 14 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 14 A C 2.221 179.654 177.584 -0.252 0.000 1.195 14 A CA 1.939 53.865 52.037 -0.185 0.000 0.622 14 A CB -1.285 17.481 19.000 -0.391 0.000 0.831 14 A HN 0.507 nan 8.150 nan 0.000 0.444 15 Y N 0.287 120.456 120.300 -0.217 0.000 2.569 15 Y HA -0.004 4.546 4.550 -0.000 0.000 0.293 15 Y C 2.634 178.452 175.900 -0.136 0.000 1.144 15 Y CA 0.256 58.139 58.100 -0.362 0.000 1.321 15 Y CB -0.685 37.596 38.460 -0.300 0.000 0.982 15 Y HN 0.353 nan 8.280 nan 0.000 0.558 16 A N 0.813 123.695 122.820 0.104 0.000 1.971 16 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 16 A C 1.938 179.632 177.584 0.183 0.000 1.182 16 A CA 2.205 54.314 52.037 0.121 0.000 0.649 16 A CB -0.976 18.070 19.000 0.077 0.000 0.818 16 A HN 0.457 nan 8.150 nan 0.000 0.458 17 I N -1.438 119.277 120.570 0.241 0.000 2.700 17 I HA -0.181 3.989 4.170 -0.000 0.000 0.261 17 I C 1.531 177.960 176.117 0.520 0.000 1.219 17 I CA 1.080 62.592 61.300 0.354 0.000 1.463 17 I CB -0.553 37.701 38.000 0.423 0.000 1.092 17 I HN 0.424 nan 8.210 nan 0.000 0.452 18 F N -0.921 119.067 119.950 0.063 0.000 2.695 18 F HA 0.082 4.609 4.527 -0.000 0.000 0.303 18 F C 1.882 177.714 175.800 0.053 0.000 1.091 18 F CA -0.530 57.509 58.000 0.064 0.000 1.300 18 F CB -0.068 38.991 39.000 0.099 0.000 1.071 18 F HN -0.025 nan 8.300 nan 0.000 0.578 19 D N 2.534 123.075 120.400 0.236 0.000 2.177 19 D HA -0.214 4.426 4.640 -0.000 0.000 0.189 19 D C -0.369 175.990 176.300 0.098 0.000 1.002 19 D CA 2.080 56.161 54.000 0.134 0.000 0.845 19 D CB -1.166 39.693 40.800 0.099 0.000 0.960 19 D HN 0.111 nan 8.370 nan 0.000 0.447 20 P HA -0.176 nan 4.420 nan 0.000 0.216 20 P C 1.934 179.253 177.300 0.031 0.000 1.153 20 P CA 1.065 64.188 63.100 0.040 0.000 0.858 20 P CB -0.059 31.654 31.700 0.022 0.000 0.789 21 L N 0.593 121.836 121.223 0.034 0.000 1.976 21 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 21 L C 2.435 179.334 176.870 0.048 0.000 1.071 21 L CA 1.871 56.722 54.840 0.018 0.000 0.746 21 L CB -1.393 40.663 42.059 -0.003 0.000 0.890 21 L HN -0.232 nan 8.230 nan 0.000 0.432 22 V N -0.062 119.902 119.914 0.084 0.000 2.688 22 V HA -0.268 3.852 4.120 -0.000 0.000 0.256 22 V C 2.130 178.251 176.094 0.045 0.000 1.084 22 V CA 1.666 64.008 62.300 0.071 0.000 1.103 22 V CB -1.167 30.703 31.823 0.078 0.000 0.688 22 V HN 0.472 nan 8.190 nan 0.000 0.480 23 D N 0.118 120.542 120.400 0.040 0.000 2.263 23 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 23 D C 1.902 178.215 176.300 0.020 0.000 0.971 23 D CA 1.119 55.136 54.000 0.028 0.000 0.867 23 D CB 0.240 41.054 40.800 0.024 0.000 0.929 23 D HN 0.432 nan 8.370 nan 0.000 0.492 24 V N 0.259 120.184 119.914 0.019 0.000 3.523 24 V HA 0.031 4.151 4.120 -0.000 0.000 0.255 24 V C 2.454 178.558 176.094 0.017 0.000 1.226 24 V CA 0.070 62.377 62.300 0.012 0.000 1.092 24 V CB 0.323 32.147 31.823 0.003 0.000 0.817 24 V HN 0.134 nan 8.190 nan 0.000 0.458 25 L N 0.569 121.807 121.223 0.025 0.000 2.010 25 L HA -0.230 4.110 4.340 -0.000 0.000 0.219 25 L C 0.137 177.029 176.870 0.036 0.000 1.077 25 L CA 2.362 57.222 54.840 0.033 0.000 0.773 25 L CB -2.041 40.043 42.059 0.041 0.000 0.892 25 L HN 0.348 nan 8.230 nan 0.000 0.436 26 P HA -0.235 nan 4.420 nan 0.000 0.217 26 P C 1.870 179.193 177.300 0.038 0.000 1.158 26 P CA 1.477 64.597 63.100 0.034 0.000 0.887 26 P CB -0.028 31.688 31.700 0.026 0.000 0.792 27 V N -0.823 119.108 119.914 0.028 0.000 2.759 27 V HA -0.205 3.915 4.120 -0.000 0.000 0.256 27 V C 2.041 178.153 176.094 0.030 0.000 1.080 27 V CA 1.144 63.459 62.300 0.026 0.000 1.101 27 V CB -1.080 30.750 31.823 0.012 0.000 0.698 27 V HN 0.010 nan 8.190 nan 0.000 0.477 28 I N 0.507 121.096 120.570 0.030 0.000 2.091 28 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 28 I C 0.093 176.260 176.117 0.083 0.000 1.046 28 I CA 2.317 63.629 61.300 0.019 0.000 1.306 28 I CB -1.710 36.317 38.000 0.047 0.000 1.018 28 I HN 0.367 nan 8.210 nan 0.000 0.404 29 P HA -0.204 nan 4.420 nan 0.000 0.218 29 P C 1.923 179.362 177.300 0.232 0.000 1.154 29 P CA 1.549 64.818 63.100 0.282 0.000 0.872 29 P CB -0.047 31.750 31.700 0.161 0.000 0.790 30 V N -0.791 119.196 119.914 0.123 0.000 2.324 30 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 30 V C 2.447 178.590 176.094 0.082 0.000 1.060 30 V CA 1.774 64.130 62.300 0.094 0.000 1.042 30 V CB -1.289 30.566 31.823 0.053 0.000 0.650 30 V HN 0.094 nan 8.190 nan 0.000 0.450 31 L N -1.458 119.771 121.223 0.008 0.000 2.021 31 L HA -0.249 4.090 4.340 -0.000 0.000 0.215 31 L C 2.421 179.244 176.870 -0.079 0.000 1.074 31 L CA 1.907 56.696 54.840 -0.086 0.000 0.760 31 L CB -0.768 41.156 42.059 -0.224 0.000 0.889 31 L HN 0.247 nan 8.230 nan 0.000 0.433 32 F N -0.635 119.346 119.950 0.052 0.000 2.069 32 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 32 F C 2.409 178.266 175.800 0.094 0.000 1.113 32 F CA 1.432 59.464 58.000 0.054 0.000 1.214 32 F CB -0.759 38.259 39.000 0.031 0.000 0.978 32 F HN -0.006 nan 8.300 nan 0.000 0.474 33 L N 0.172 121.571 121.223 0.293 0.000 2.081 33 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 33 L C 2.250 179.317 176.870 0.328 0.000 1.080 33 L CA 2.177 57.176 54.840 0.265 0.000 0.754 33 L CB -1.232 40.956 42.059 0.215 0.000 0.893 33 L HN 0.219 nan 8.230 nan 0.000 0.433 34 A N 0.067 123.032 122.820 0.240 0.000 1.841 34 A HA -0.229 4.091 4.320 -0.000 0.000 0.214 34 A C 2.194 179.945 177.584 0.278 0.000 1.195 34 A CA 1.501 53.679 52.037 0.236 0.000 0.611 34 A CB -1.007 18.052 19.000 0.099 0.000 0.835 34 A HN 0.445 nan 8.150 nan 0.000 0.443 35 L N 0.249 121.571 121.223 0.166 0.000 2.034 35 L HA -0.258 4.081 4.340 -0.000 0.000 0.217 35 L C 2.620 179.634 176.870 0.240 0.000 1.077 35 L CA 2.572 57.502 54.840 0.149 0.000 0.769 35 L CB -1.004 41.094 42.059 0.064 0.000 0.890 35 L HN 0.421 nan 8.230 nan 0.000 0.435 36 A N -1.593 121.384 122.820 0.261 0.000 2.042 36 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 36 A C 2.090 179.770 177.584 0.160 0.000 1.167 36 A CA 2.331 54.540 52.037 0.287 0.000 0.649 36 A CB -1.070 18.036 19.000 0.177 0.000 0.809 36 A HN 0.546 nan 8.150 nan 0.000 0.457 37 F N -1.066 118.992 119.950 0.180 0.000 2.317 37 F HA -0.013 4.514 4.527 -0.000 0.000 0.293 37 F C 2.329 178.158 175.800 0.048 0.000 1.085 37 F CA 1.097 59.165 58.000 0.113 0.000 1.390 37 F CB -0.213 38.864 39.000 0.129 0.000 1.077 37 F HN 0.015 nan 8.300 nan 0.000 0.517 38 V N -0.602 119.466 119.914 0.256 0.000 2.255 38 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 38 V C 2.093 178.254 176.094 0.112 0.000 1.051 38 V CA 1.978 64.369 62.300 0.152 0.000 1.018 38 V CB -1.058 30.843 31.823 0.130 0.000 0.641 38 V HN 0.583 nan 8.190 nan 0.000 0.445 39 W N 1.243 122.511 121.300 -0.054 0.000 2.311 39 W HA -0.238 4.422 4.660 0.000 0.000 0.326 39 W C 2.568 178.966 176.519 -0.201 0.000 1.239 39 W CA 2.116 59.401 57.345 -0.101 0.000 1.258 39 W CB -0.855 28.558 29.460 -0.078 0.000 1.165 39 W HN 0.143 nan 8.180 nan 0.000 0.466 40 Q N 0.387 119.794 119.800 -0.655 0.000 2.152 40 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 40 Q C 2.338 177.657 176.000 -1.136 0.000 0.985 40 Q CA 2.340 57.494 55.803 -1.083 0.000 0.863 40 Q CB -1.421 26.742 28.738 -0.958 0.000 0.904 40 Q HN 0.513 nan 8.270 nan 0.000 0.422 41 A N 0.862 123.161 122.820 -0.868 0.000 1.877 41 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 41 A C 2.353 179.728 177.584 -0.348 0.000 1.186 41 A CA 1.939 53.578 52.037 -0.663 0.000 0.620 41 A CB -0.709 18.184 19.000 -0.178 0.000 0.822 41 A HN 0.378 nan 8.150 nan 0.000 0.443 42 A N -0.976 121.712 122.820 -0.220 0.000 1.902 42 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 42 A C 1.988 179.488 177.584 -0.140 0.000 1.181 42 A CA 1.706 53.681 52.037 -0.103 0.000 0.623 42 A CB -0.878 18.123 19.000 0.001 0.000 0.818 42 A HN 0.755 nan 8.150 nan 0.000 0.443 43 V N 0.488 120.247 119.914 -0.259 0.000 3.490 43 V HA 0.353 4.473 4.120 -0.000 0.000 0.315 43 V C 1.214 177.152 176.094 -0.261 0.000 1.284 43 V CA 0.735 62.890 62.300 -0.243 0.000 1.233 43 V CB -1.496 30.123 31.823 -0.339 0.000 1.101 43 V HN 1.137 nan 8.190 nan 0.000 0.425 44 G N 1.212 109.861 108.800 -0.252 0.000 2.393 44 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.299 44 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.299 44 G C 0.071 174.921 174.900 -0.084 0.000 0.990 44 G CA 0.171 45.187 45.100 -0.140 0.000 1.118 44 G HN 0.670 nan 8.290 nan 0.000 0.513 45 F N -1.896 117.964 119.950 -0.149 0.000 2.305 45 F HA -0.247 4.280 4.527 -0.000 0.000 0.161 45 F C 1.540 177.257 175.800 -0.139 0.000 1.027 45 F CA 1.531 59.435 58.000 -0.161 0.000 0.799 45 F CB -0.729 38.213 39.000 -0.096 0.000 0.735 45 F HN 0.585 nan 8.300 nan 0.000 0.809 46 R N 0.000 120.450 120.500 -0.084 0.000 2.786 46 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 46 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 46 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 46 R HN 0.000 nan 8.270 nan 0.000 0.535