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 3jua_1_H DATA FIRST_RESID 65 DATA SEQUENCE VPQTVPMRLR KLPDSFFKP 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 65 V HA 0.000 nan 4.120 nan 0.000 0.244 65 V C 0.000 176.096 176.094 0.004 0.000 1.182 65 V CA 0.000 62.302 62.300 0.003 0.000 1.235 65 V CB 0.000 31.825 31.823 0.002 0.000 1.184 66 P HA 0.486 nan 4.420 nan 0.000 0.272 66 P C -0.108 177.195 177.300 0.004 0.000 1.230 66 P CA -0.030 63.073 63.100 0.005 0.000 0.788 66 P CB 2.029 33.734 31.700 0.007 0.000 0.949 67 Q N -1.015 118.787 119.800 0.003 0.000 2.360 67 Q HA 0.052 4.392 4.340 -0.000 0.000 0.261 67 Q C 1.050 177.050 176.000 0.000 0.000 0.802 67 Q CA 0.241 56.045 55.803 0.001 0.000 0.983 67 Q CB 0.572 29.311 28.738 0.001 0.000 1.211 67 Q HN 0.774 nan 8.270 nan 0.000 0.523 68 T N -1.983 112.571 114.554 0.001 0.000 2.973 68 T HA 0.486 4.835 4.350 -0.000 0.000 0.308 68 T C 0.820 175.519 174.700 -0.001 0.000 1.177 68 T CA -0.653 61.446 62.100 -0.001 0.000 0.938 68 T CB 0.122 68.990 68.868 -0.000 0.000 1.791 68 T HN -0.091 nan 8.240 nan 0.000 0.581 69 V N 2.152 122.064 119.914 -0.003 0.000 3.546 69 V HA 0.464 4.584 4.120 -0.000 0.000 0.296 69 V C -1.880 174.215 176.094 0.001 0.000 1.082 69 V CA -1.190 61.107 62.300 -0.005 0.000 1.086 69 V CB -0.489 31.328 31.823 -0.010 0.000 1.174 69 V HN 0.961 nan 8.190 nan 0.000 0.464 70 P HA 0.492 nan 4.420 nan 0.000 0.294 70 P C 0.349 177.662 177.300 0.022 0.000 1.325 70 P CA -0.877 62.230 63.100 0.012 0.000 0.978 70 P CB 1.347 33.044 31.700 -0.005 0.000 1.288 71 M N -0.344 119.305 119.600 0.081 0.000 2.082 71 M HA -0.083 4.397 4.480 -0.000 0.000 0.258 71 M C 1.149 177.570 176.300 0.201 0.000 1.069 71 M CA 1.752 57.160 55.300 0.180 0.000 1.102 71 M CB -1.266 31.562 32.600 0.381 0.000 1.336 71 M HN 0.387 nan 8.290 nan 0.000 0.404 72 R N 0.402 120.860 120.500 -0.069 0.000 2.822 72 R HA 0.209 4.549 4.340 -0.000 0.000 0.277 72 R C 0.565 176.789 176.300 -0.125 0.000 1.102 72 R CA -0.453 55.420 56.100 -0.378 0.000 1.207 72 R CB 0.116 30.018 30.300 -0.662 0.000 1.139 72 R HN 0.319 nan 8.270 nan 0.000 0.557 73 L N -1.008 120.150 121.223 -0.108 0.000 3.487 73 L HA -0.244 4.096 4.340 -0.000 0.000 0.450 73 L C -0.388 176.459 176.870 -0.039 0.000 1.290 73 L CA 0.758 55.560 54.840 -0.063 0.000 0.874 73 L CB -1.755 40.268 42.059 -0.061 0.000 1.804 73 L HN 0.839 nan 8.230 nan 0.000 0.831 74 R N -0.830 119.649 120.500 -0.035 0.000 2.712 74 R HA 0.364 4.704 4.340 -0.000 0.000 0.272 74 R C -0.377 175.897 176.300 -0.043 0.000 1.032 74 R CA -1.052 55.024 56.100 -0.041 0.000 0.874 74 R CB 1.283 31.548 30.300 -0.057 0.000 1.256 74 R HN 0.042 nan 8.270 nan 0.000 0.468 75 K N 2.345 122.719 120.400 -0.043 0.000 2.079 75 K HA 0.192 4.512 4.320 -0.000 0.000 0.255 75 K C -0.708 175.855 176.600 -0.060 0.000 1.114 75 K CA 0.508 56.775 56.287 -0.035 0.000 1.056 75 K CB -0.130 32.356 32.500 -0.023 0.000 1.176 75 K HN 0.228 nan 8.250 nan 0.000 0.353 76 L N 4.023 125.211 121.223 -0.058 0.000 2.482 76 L HA 0.339 4.679 4.340 -0.000 0.000 0.269 76 L C -2.296 174.591 176.870 0.028 0.000 0.967 76 L CA -2.361 52.412 54.840 -0.112 0.000 0.851 76 L CB 1.713 43.536 42.059 -0.393 0.000 1.242 76 L HN 0.281 nan 8.230 nan 0.000 0.404 77 P HA -0.020 nan 4.420 nan 0.000 0.266 77 P C 0.240 177.649 177.300 0.181 0.000 1.186 77 P CA -0.064 63.106 63.100 0.117 0.000 0.767 77 P CB 0.797 32.567 31.700 0.117 0.000 0.820 78 D N 0.800 121.287 120.400 0.146 0.000 2.133 78 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 78 D C 1.661 178.072 176.300 0.185 0.000 0.997 78 D CA 1.777 55.880 54.000 0.171 0.000 0.840 78 D CB -0.707 40.157 40.800 0.107 0.000 0.947 78 D HN 0.351 nan 8.370 nan 0.000 0.452 79 S N 0.330 116.106 115.700 0.126 0.000 2.448 79 S HA -0.243 4.227 4.470 -0.000 0.000 0.247 79 S C 1.616 176.256 174.600 0.065 0.000 1.033 79 S CA 0.658 58.905 58.200 0.079 0.000 1.003 79 S CB -0.557 62.673 63.200 0.049 0.000 0.786 79 S HN 0.284 nan 8.310 nan 0.000 0.495 80 F N 0.073 119.995 119.950 -0.046 0.000 2.780 80 F HA 0.326 4.853 4.527 -0.000 0.000 0.299 80 F C 0.923 176.443 175.800 -0.466 0.000 1.146 80 F CA -0.140 57.711 58.000 -0.248 0.000 1.428 80 F CB 0.078 38.895 39.000 -0.306 0.000 1.115 80 F HN 0.093 nan 8.300 nan 0.000 0.583 81 F N -0.876 119.194 119.950 0.200 0.000 2.815 81 F HA 0.309 4.836 4.527 -0.000 0.000 0.328 81 F C 0.332 176.169 175.800 0.062 0.000 0.982 81 F CA -0.307 57.785 58.000 0.152 0.000 1.154 81 F CB 0.186 39.286 39.000 0.166 0.000 0.980 81 F HN -0.466 nan 8.300 nan 0.000 0.603 82 K N 2.351 122.871 120.400 0.200 0.000 2.425 82 K HA 0.372 4.692 4.320 -0.000 0.000 0.259 82 K C -2.255 174.372 176.600 0.045 0.000 0.978 82 K CA -2.047 54.303 56.287 0.105 0.000 0.883 82 K CB 0.870 33.426 32.500 0.093 0.000 1.110 82 K HN -0.205 nan 8.250 nan 0.000 0.436 83 P HA 0.000 nan 4.420 nan 0.000 0.216 83 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 83 P CB 0.000 31.683 31.700 -0.028 0.000 0.726