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 2qna_1_B DATA FIRST_RESID 37 DATA SEQUENCE SLEQSERRRR LLELQKSKRL DYVNHARRLA 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.600 174.600 -0.000 0.000 1.055 37 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 37 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 38 L N 1.576 122.799 121.223 -0.000 0.000 2.217 38 L HA 0.216 4.555 4.340 -0.001 0.000 0.211 38 L C 2.148 179.018 176.870 0.000 0.000 1.107 38 L CA 1.842 56.682 54.840 0.000 0.000 0.783 38 L CB -0.671 41.388 42.059 0.000 0.000 0.919 38 L HN 0.901 nan 8.230 nan 0.000 0.442 39 E N -1.217 118.983 120.200 0.000 0.000 2.152 39 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 39 E C 2.007 178.607 176.600 -0.000 0.000 0.983 39 E CA 0.906 57.306 56.400 0.000 0.000 0.818 39 E CB -0.067 29.634 29.700 -0.000 0.000 0.758 39 E HN 0.415 nan 8.360 nan 0.000 0.467 40 Q N 0.445 120.244 119.800 -0.000 0.000 2.245 40 Q HA -0.072 4.268 4.340 -0.001 0.000 0.201 40 Q C 2.002 178.002 176.000 -0.001 0.000 0.955 40 Q CA 1.426 57.229 55.803 -0.001 0.000 0.870 40 Q CB 0.022 28.759 28.738 -0.001 0.000 0.945 40 Q HN 0.272 nan 8.270 nan 0.000 0.461 41 S N -0.477 115.223 115.700 -0.000 0.000 2.371 41 S HA -0.083 4.387 4.470 -0.001 0.000 0.224 41 S C 1.657 176.257 174.600 -0.000 0.000 1.029 41 S CA 0.890 59.090 58.200 -0.000 0.000 0.978 41 S CB -0.317 62.883 63.200 -0.000 0.000 0.833 41 S HN 0.270 nan 8.310 nan 0.000 0.466 42 E N 1.440 121.640 120.200 0.000 0.000 2.152 42 E HA -0.025 4.325 4.350 -0.001 0.000 0.192 42 E C 2.186 178.787 176.600 0.001 0.000 0.983 42 E CA 0.595 56.995 56.400 0.001 0.000 0.818 42 E CB -0.304 29.397 29.700 0.001 0.000 0.758 42 E HN 0.661 nan 8.360 nan 0.000 0.467 43 R N 0.810 121.310 120.500 0.000 0.000 2.115 43 R HA -0.044 4.296 4.340 -0.001 0.000 0.230 43 R C 2.255 178.555 176.300 -0.000 0.000 1.111 43 R CA 1.013 57.113 56.100 -0.000 0.000 0.976 43 R CB 0.125 30.425 30.300 -0.000 0.000 0.870 43 R HN -0.007 nan 8.270 nan 0.000 0.445 44 R N -0.330 120.170 120.500 -0.001 0.000 2.073 44 R HA -0.040 4.299 4.340 -0.001 0.000 0.229 44 R C 2.451 178.751 176.300 -0.001 0.000 1.120 44 R CA 1.117 57.216 56.100 -0.001 0.000 0.967 44 R CB -0.297 30.002 30.300 -0.001 0.000 0.862 44 R HN 0.190 nan 8.270 nan 0.000 0.436 45 R N 0.713 121.213 120.500 0.000 0.000 2.075 45 R HA -0.066 4.274 4.340 -0.001 0.000 0.232 45 R C 2.143 178.444 176.300 0.001 0.000 1.126 45 R CA 1.097 57.197 56.100 0.001 0.000 0.963 45 R CB 0.029 30.329 30.300 0.001 0.000 0.858 45 R HN 0.046 nan 8.270 nan 0.000 0.435 46 R N 0.650 121.151 120.500 0.002 0.000 2.096 46 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 46 R C 2.223 178.525 176.300 0.002 0.000 1.127 46 R CA 0.875 56.976 56.100 0.002 0.000 0.968 46 R CB -0.759 29.542 30.300 0.002 0.000 0.861 46 R HN 0.232 nan 8.270 nan 0.000 0.440 47 L N 0.816 122.039 121.223 0.001 0.000 2.056 47 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 47 L C 2.226 179.095 176.870 -0.001 0.000 1.078 47 L CA 1.371 56.211 54.840 -0.000 0.000 0.749 47 L CB -0.526 41.531 42.059 -0.002 0.000 0.901 47 L HN 0.111 nan 8.230 nan 0.000 0.433 48 L N -0.806 120.417 121.223 -0.001 0.000 2.046 48 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 48 L C 2.583 179.454 176.870 0.002 0.000 1.077 48 L CA 1.389 56.228 54.840 -0.001 0.000 0.747 48 L CB -0.374 41.684 42.059 -0.001 0.000 0.896 48 L HN 0.377 nan 8.230 nan 0.000 0.432 49 E N -0.225 119.977 120.200 0.004 0.000 2.077 49 E HA -0.275 4.075 4.350 -0.001 0.000 0.193 49 E C 2.062 178.668 176.600 0.010 0.000 0.989 49 E CA 1.180 57.584 56.400 0.007 0.000 0.800 49 E CB -0.397 29.307 29.700 0.007 0.000 0.746 49 E HN 0.352 nan 8.360 nan 0.000 0.452 50 L N 1.476 122.704 121.223 0.009 0.000 2.056 50 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 50 L C 2.250 179.128 176.870 0.013 0.000 1.078 50 L CA 1.738 56.585 54.840 0.012 0.000 0.749 50 L CB -0.394 41.671 42.059 0.010 0.000 0.901 50 L HN 0.036 nan 8.230 nan 0.000 0.433 51 Q N -0.843 118.959 119.800 0.005 0.000 2.119 51 Q HA -0.253 4.086 4.340 -0.001 0.000 0.201 51 Q C 2.194 178.196 176.000 0.003 0.000 0.972 51 Q CA 1.670 57.471 55.803 -0.003 0.000 0.847 51 Q CB -0.084 28.646 28.738 -0.012 0.000 0.903 51 Q HN 0.321 nan 8.270 nan 0.000 0.433 52 K N 0.430 120.835 120.400 0.008 0.000 2.103 52 K HA -0.100 4.220 4.320 -0.001 0.000 0.204 52 K C 2.132 178.748 176.600 0.026 0.000 1.052 52 K CA 1.517 57.812 56.287 0.013 0.000 0.945 52 K CB -0.026 32.480 32.500 0.011 0.000 0.722 52 K HN 0.215 nan 8.250 nan 0.000 0.443 53 S N 0.056 115.774 115.700 0.029 0.000 2.387 53 S HA -0.031 4.439 4.470 -0.001 0.000 0.226 53 S C 1.714 176.353 174.600 0.064 0.000 1.026 53 S CA 0.477 58.700 58.200 0.039 0.000 0.972 53 S CB -0.188 63.030 63.200 0.031 0.000 0.814 53 S HN 0.097 nan 8.310 nan 0.000 0.477 54 K N 1.578 122.021 120.400 0.071 0.000 2.097 54 K HA 0.012 4.332 4.320 -0.001 0.000 0.206 54 K C 2.342 179.050 176.600 0.180 0.000 1.049 54 K CA 1.065 57.430 56.287 0.131 0.000 0.933 54 K CB -0.443 32.112 32.500 0.092 0.000 0.717 54 K HN 0.528 nan 8.250 nan 0.000 0.442 55 R N 0.891 121.440 120.500 0.081 0.000 2.073 55 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 55 R C 2.299 178.669 176.300 0.116 0.000 1.134 55 R CA 1.081 57.223 56.100 0.069 0.000 0.952 55 R CB -0.323 29.989 30.300 0.020 0.000 0.850 55 R HN 0.048 nan 8.270 nan 0.000 0.433 56 L N 1.545 122.821 121.223 0.089 0.000 2.083 56 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 56 L C 1.410 178.337 176.870 0.094 0.000 1.083 56 L CA 1.934 56.820 54.840 0.077 0.000 0.752 56 L CB -0.465 41.625 42.059 0.052 0.000 0.899 56 L HN 0.190 nan 8.230 nan 0.000 0.433 57 D N -1.629 118.837 120.400 0.110 0.000 2.144 57 D HA -0.208 4.431 4.640 -0.001 0.000 0.200 57 D C 2.075 178.418 176.300 0.071 0.000 0.978 57 D CA 1.397 55.444 54.000 0.078 0.000 0.833 57 D CB -0.158 40.674 40.800 0.054 0.000 0.961 57 D HN 0.390 nan 8.370 nan 0.000 0.470 58 Y N 0.756 121.072 120.300 0.027 0.000 2.220 58 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 58 Y C 2.508 178.452 175.900 0.074 0.000 1.129 58 Y CA 0.551 58.671 58.100 0.034 0.000 1.161 58 Y CB -0.356 38.108 38.460 0.006 0.000 0.997 58 Y HN -0.186 nan 8.280 nan 0.000 0.522 59 V N 0.179 120.214 119.914 0.201 0.000 2.307 59 V HA -0.267 3.853 4.120 -0.001 0.000 0.245 59 V C 1.806 177.956 176.094 0.093 0.000 1.045 59 V CA 1.869 64.246 62.300 0.127 0.000 1.024 59 V CB -0.580 31.296 31.823 0.089 0.000 0.651 59 V HN 0.416 nan 8.190 nan 0.000 0.449 60 N N -0.618 118.132 118.700 0.083 0.000 2.364 60 N HA -0.167 4.572 4.740 -0.001 0.000 0.183 60 N C 1.788 177.327 175.510 0.048 0.000 1.022 60 N CA 1.064 54.145 53.050 0.052 0.000 0.883 60 N CB -0.487 38.025 38.487 0.043 0.000 0.965 60 N HN 0.623 nan 8.380 nan 0.000 0.438 61 H N 0.305 119.359 119.070 -0.026 0.000 2.395 61 H HA 0.097 4.653 4.556 -0.000 0.000 0.299 61 H C 1.590 176.903 175.328 -0.026 0.000 1.070 61 H CA 1.369 57.386 56.048 -0.052 0.000 1.356 61 H CB 0.320 30.009 29.762 -0.122 0.000 1.401 61 H HN 0.175 nan 8.280 nan 0.000 0.524 62 A N 1.164 124.023 122.820 0.065 0.000 1.968 62 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 62 A C 2.516 180.086 177.584 -0.025 0.000 1.169 62 A CA 0.899 52.951 52.037 0.024 0.000 0.638 62 A CB -0.342 18.707 19.000 0.081 0.000 0.812 62 A HN 0.377 nan 8.150 nan 0.000 0.446 63 R N -1.507 118.986 120.500 -0.013 0.000 2.189 63 R HA 0.107 4.446 4.340 -0.001 0.000 0.218 63 R C -0.184 176.086 176.300 -0.049 0.000 1.074 63 R CA 0.374 56.462 56.100 -0.020 0.000 0.991 63 R CB -0.079 30.220 30.300 -0.001 0.000 0.883 63 R HN 0.423 nan 8.270 nan 0.000 0.457 64 R N 0.482 120.928 120.500 -0.090 0.000 2.855 64 R HA -0.141 4.199 4.340 -0.001 0.000 0.288 64 R C -1.320 174.943 176.300 -0.061 0.000 0.942 64 R CA 0.177 56.210 56.100 -0.111 0.000 0.705 64 R CB -1.520 28.715 30.300 -0.108 0.000 1.791 64 R HN 0.188 nan 8.270 nan 0.000 0.478 65 L N 0.954 122.151 121.223 -0.043 0.000 2.370 65 L HA 0.779 5.118 4.340 -0.001 0.000 0.266 65 L C 0.683 177.545 176.870 -0.013 0.000 1.002 65 L CA 0.050 54.878 54.840 -0.020 0.000 0.818 65 L CB 1.919 43.975 42.059 -0.006 0.000 1.325 65 L HN 0.720 nan 8.230 nan 0.000 0.418 66 A N 0.000 122.814 122.820 -0.009 0.000 2.254 66 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 66 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 66 A CB 0.000 19.001 19.000 0.002 0.000 0.831 66 A HN 0.000 nan 8.150 nan 0.000 0.486