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 3n00_1_B DATA FIRST_RESID 2045 DATA SEQUENCE THRLITLADH ICQIITQDFA R 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 2045 T HA 0.000 nan 4.350 nan 0.000 0.228 2045 T C 0.000 174.686 174.700 -0.023 0.000 1.109 2045 T CA 0.000 62.150 62.100 0.083 0.000 1.349 2045 T CB 0.000 68.894 68.868 0.043 0.000 0.612 2046 H N -0.775 118.290 119.070 -0.008 0.000 2.851 2046 H HA 0.743 5.299 4.556 0.000 0.000 0.372 2046 H C -0.497 174.823 175.328 -0.012 0.000 1.158 2046 H CA -0.655 55.386 56.048 -0.013 0.000 1.159 2046 H CB 1.698 31.451 29.762 -0.016 0.000 1.757 2046 H HN 0.557 nan 8.280 nan 0.000 0.546 2047 R N 1.935 122.485 120.500 0.083 0.000 2.221 2047 R HA 0.386 4.726 4.340 0.000 0.000 0.327 2047 R C -0.812 175.518 176.300 0.049 0.000 1.033 2047 R CA -0.527 55.602 56.100 0.048 0.000 0.887 2047 R CB 0.578 30.887 30.300 0.015 0.000 1.057 2047 R HN 0.425 nan 8.270 nan 0.000 0.455 2048 L N 5.765 127.010 121.223 0.037 0.000 2.272 2048 L HA 0.547 4.887 4.340 0.000 0.000 0.289 2048 L C -0.310 176.566 176.870 0.009 0.000 1.032 2048 L CA -0.426 54.424 54.840 0.017 0.000 0.810 2048 L CB 1.265 43.330 42.059 0.010 0.000 1.205 2048 L HN 0.554 nan 8.230 nan 0.000 0.422 2049 I N 2.385 122.954 120.570 -0.002 0.000 2.569 2049 I HA 0.316 4.486 4.170 0.000 0.000 0.290 2049 I C 0.323 176.448 176.117 0.013 0.000 1.088 2049 I CA -0.281 61.025 61.300 0.011 0.000 1.047 2049 I CB 2.407 40.419 38.000 0.020 0.000 1.237 2049 I HN 0.681 nan 8.210 nan 0.000 0.421 2050 T N 4.105 118.676 114.554 0.028 0.000 2.932 2050 T HA 0.044 4.394 4.350 0.000 0.000 0.312 2050 T C 1.051 175.786 174.700 0.058 0.000 1.071 2050 T CA -0.495 61.624 62.100 0.031 0.000 1.128 2050 T CB 1.090 69.975 68.868 0.027 0.000 0.984 2050 T HN 0.591 nan 8.240 nan 0.000 0.549 2051 L N 2.449 123.703 121.223 0.052 0.000 2.079 2051 L HA 0.044 4.384 4.340 0.000 0.000 0.210 2051 L C 2.648 179.570 176.870 0.088 0.000 1.081 2051 L CA 2.277 57.165 54.840 0.080 0.000 0.752 2051 L CB -1.736 40.355 42.059 0.053 0.000 0.896 2051 L HN 0.951 nan 8.230 nan 0.000 0.433 2052 A N -0.826 122.027 122.820 0.055 0.000 1.877 2052 A HA -0.209 4.111 4.320 0.000 0.000 0.216 2052 A C 2.014 179.624 177.584 0.044 0.000 1.186 2052 A CA 1.874 53.934 52.037 0.039 0.000 0.620 2052 A CB -0.795 18.219 19.000 0.024 0.000 0.822 2052 A HN 0.525 nan 8.150 nan 0.000 0.443 2053 D N -1.646 118.788 120.400 0.057 0.000 2.178 2053 D HA -0.110 4.530 4.640 0.000 0.000 0.202 2053 D C 1.728 178.082 176.300 0.090 0.000 0.974 2053 D CA 1.523 55.557 54.000 0.057 0.000 0.841 2053 D CB -0.460 40.371 40.800 0.052 0.000 0.953 2053 D HN 0.660 nan 8.370 nan 0.000 0.478 2054 H N 0.703 119.779 119.070 0.010 0.000 2.387 2054 H HA 0.007 4.563 4.556 0.000 0.000 0.299 2054 H C 2.100 177.437 175.328 0.015 0.000 1.090 2054 H CA 1.117 57.173 56.048 0.013 0.000 1.332 2054 H CB -0.338 29.433 29.762 0.015 0.000 1.386 2054 H HN 0.088 nan 8.280 nan 0.000 0.516 2055 I N -0.822 119.727 120.570 -0.035 0.000 2.179 2055 I HA -0.345 3.825 4.170 0.000 0.000 0.242 2055 I C 2.373 178.444 176.117 -0.076 0.000 1.088 2055 I CA 1.169 62.418 61.300 -0.084 0.000 1.357 2055 I CB -0.302 37.688 38.000 -0.016 0.000 1.051 2055 I HN 0.385 nan 8.210 nan 0.000 0.409 2056 C N 0.145 119.422 119.300 -0.039 0.000 2.429 2056 C HA -0.150 4.310 4.460 0.000 0.000 0.277 2056 C C 2.779 177.747 174.990 -0.037 0.000 1.262 2056 C CA 0.558 59.555 59.018 -0.036 0.000 1.733 2056 C CB -1.172 26.555 27.740 -0.022 0.000 2.010 2056 C HN 0.516 nan 8.230 nan 0.000 0.483 2057 Q N 0.526 120.304 119.800 -0.037 0.000 2.030 2057 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 2057 Q C 2.159 178.128 176.000 -0.053 0.000 0.986 2057 Q CA 1.618 57.404 55.803 -0.028 0.000 0.843 2057 Q CB -0.266 28.475 28.738 0.005 0.000 0.904 2057 Q HN 0.691 nan 8.270 nan 0.000 0.420 2058 I N 0.279 120.768 120.570 -0.135 0.000 2.286 2058 I HA -0.276 3.894 4.170 0.000 0.000 0.248 2058 I C 2.149 178.254 176.117 -0.019 0.000 1.115 2058 I CA 0.963 62.192 61.300 -0.118 0.000 1.392 2058 I CB -0.183 37.678 38.000 -0.232 0.000 1.065 2058 I HN 0.186 nan 8.210 nan 0.000 0.418 2059 I N 0.172 120.741 120.570 -0.003 0.000 2.179 2059 I HA -0.272 3.898 4.170 0.000 0.000 0.242 2059 I C 2.534 178.732 176.117 0.136 0.000 1.088 2059 I CA 1.541 62.892 61.300 0.085 0.000 1.357 2059 I CB -0.564 37.444 38.000 0.012 0.000 1.051 2059 I HN 0.198 nan 8.210 nan 0.000 0.409 2060 T N 0.160 114.741 114.554 0.045 0.000 2.674 2060 T HA -0.269 4.081 4.350 0.000 0.000 0.265 2060 T C 2.294 177.048 174.700 0.090 0.000 1.039 2060 T CA 2.025 64.155 62.100 0.050 0.000 1.150 2060 T CB -0.687 68.187 68.868 0.010 0.000 0.864 2060 T HN 0.547 nan 8.240 nan 0.000 0.427 2061 Q N 1.583 121.417 119.800 0.056 0.000 2.135 2061 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 2061 Q C 2.022 178.058 176.000 0.060 0.000 0.981 2061 Q CA 2.018 57.849 55.803 0.047 0.000 0.856 2061 Q CB -1.078 27.674 28.738 0.023 0.000 0.902 2061 Q HN 0.634 nan 8.270 nan 0.000 0.425 2062 D N -1.339 119.110 120.400 0.081 0.000 2.144 2062 D HA -0.071 4.569 4.640 0.000 0.000 0.200 2062 D C 1.427 177.739 176.300 0.020 0.000 0.978 2062 D CA 0.866 54.893 54.000 0.045 0.000 0.833 2062 D CB -0.124 40.708 40.800 0.053 0.000 0.961 2062 D HN 0.508 nan 8.370 nan 0.000 0.470 2063 F N 0.793 120.734 119.950 -0.016 0.000 2.456 2063 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 2063 F C 2.380 178.174 175.800 -0.010 0.000 1.104 2063 F CA 0.723 58.716 58.000 -0.012 0.000 1.435 2063 F CB -0.113 38.880 39.000 -0.012 0.000 1.078 2063 F HN -0.033 nan 8.300 nan 0.000 0.546 2064 A N 0.369 123.272 122.820 0.139 0.000 2.208 2064 A HA 0.039 4.359 4.320 0.000 0.000 0.209 2064 A C 1.403 179.004 177.584 0.030 0.000 1.161 2064 A CA -0.163 51.919 52.037 0.074 0.000 0.782 2064 A CB -0.624 18.412 19.000 0.060 0.000 0.816 2064 A HN 0.358 nan 8.150 nan 0.000 0.477 2065 R N 0.000 120.504 120.500 0.006 0.000 2.786 2065 R HA 0.000 4.340 4.340 0.000 0.000 0.208 2065 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 2065 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 2065 R HN 0.000 nan 8.270 nan 0.000 0.535