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 3kmz_1_D DATA FIRST_RESID 2047 DATA SEQUENCE RLITLADHIX QIITQDFAR 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 2047 R HA 0.000 nan 4.340 nan 0.000 0.208 2047 R C 0.000 176.279 176.300 -0.035 0.000 0.893 2047 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 2047 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 2048 L N 2.604 123.812 121.223 -0.026 0.000 2.325 2048 L HA 0.769 5.109 4.340 0.000 0.000 0.278 2048 L C -0.194 176.663 176.870 -0.022 0.000 1.023 2048 L CA -1.147 53.677 54.840 -0.026 0.000 0.811 2048 L CB 1.810 43.860 42.059 -0.016 0.000 1.249 2048 L HN 0.667 nan 8.230 nan 0.000 0.431 2049 I N 0.707 121.263 120.570 -0.025 0.000 2.828 2049 I HA 0.240 4.410 4.170 0.000 0.000 0.295 2049 I C -0.117 176.003 176.117 0.005 0.000 1.459 2049 I CA -0.240 61.057 61.300 -0.005 0.000 1.015 2049 I CB 2.690 40.688 38.000 -0.004 0.000 1.345 2049 I HN 0.755 nan 8.210 nan 0.000 0.449 2050 T N 3.467 118.035 114.554 0.023 0.000 2.898 2050 T HA 0.147 4.497 4.350 0.000 0.000 0.301 2050 T C 0.952 175.684 174.700 0.053 0.000 1.049 2050 T CA -0.454 61.662 62.100 0.028 0.000 1.095 2050 T CB 1.272 70.155 68.868 0.024 0.000 0.976 2050 T HN 0.585 nan 8.240 nan 0.000 0.539 2051 L N 2.553 123.807 121.223 0.050 0.000 2.042 2051 L HA 0.073 4.413 4.340 0.000 0.000 0.210 2051 L C 2.738 179.658 176.870 0.084 0.000 1.076 2051 L CA 2.369 57.257 54.840 0.079 0.000 0.749 2051 L CB -1.613 40.479 42.059 0.056 0.000 0.893 2051 L HN 0.954 nan 8.230 nan 0.000 0.432 2052 A N -0.797 122.054 122.820 0.052 0.000 1.908 2052 A HA -0.245 4.075 4.320 0.000 0.000 0.218 2052 A C 2.014 179.622 177.584 0.040 0.000 1.181 2052 A CA 2.058 54.117 52.037 0.037 0.000 0.627 2052 A CB -0.850 18.164 19.000 0.023 0.000 0.818 2052 A HN 0.545 nan 8.150 nan 0.000 0.445 2053 D N -1.790 118.642 120.400 0.054 0.000 2.149 2053 D HA -0.097 4.543 4.640 0.000 0.000 0.201 2053 D C 1.776 178.128 176.300 0.088 0.000 0.972 2053 D CA 1.575 55.609 54.000 0.056 0.000 0.835 2053 D CB -0.490 40.342 40.800 0.053 0.000 0.966 2053 D HN 0.666 nan 8.370 nan 0.000 0.476 2054 H N 0.492 119.567 119.070 0.009 0.000 2.293 2054 H HA -0.061 4.495 4.556 0.000 0.000 0.300 2054 H C 0.873 176.210 175.328 0.015 0.000 1.082 2054 H CA 0.680 56.735 56.048 0.011 0.000 1.308 2054 H CB -0.198 29.569 29.762 0.010 0.000 1.375 2054 H HN -0.082 nan 8.280 nan 0.000 0.495 2058 I N 1.485 121.967 120.570 -0.147 0.000 2.208 2058 I HA -0.270 3.900 4.170 0.000 0.000 0.245 2058 I C 2.105 178.207 176.117 -0.024 0.000 1.097 2058 I CA 1.619 62.845 61.300 -0.123 0.000 1.363 2058 I CB -0.133 37.742 38.000 -0.209 0.000 1.051 2058 I HN 0.214 nan 8.210 nan 0.000 0.413 2059 I N -0.018 120.558 120.570 0.010 0.000 2.286 2059 I HA -0.222 3.948 4.170 0.000 0.000 0.245 2059 I C 2.509 178.751 176.117 0.210 0.000 1.104 2059 I CA 1.360 62.730 61.300 0.117 0.000 1.397 2059 I CB -0.543 37.520 38.000 0.105 0.000 1.072 2059 I HN 0.195 nan 8.210 nan 0.000 0.417 2060 T N -0.217 114.400 114.554 0.106 0.000 2.746 2060 T HA -0.250 4.100 4.350 0.000 0.000 0.267 2060 T C 1.840 176.613 174.700 0.121 0.000 1.039 2060 T CA 1.415 63.575 62.100 0.100 0.000 1.142 2060 T CB -0.246 68.641 68.868 0.033 0.000 0.866 2060 T HN 0.208 nan 8.240 nan 0.000 0.444 2061 Q N 1.331 121.174 119.800 0.073 0.000 2.167 2061 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 2061 Q C 1.750 177.778 176.000 0.047 0.000 0.970 2061 Q CA 1.566 57.399 55.803 0.050 0.000 0.855 2061 Q CB -0.627 28.124 28.738 0.022 0.000 0.911 2061 Q HN 0.511 nan 8.270 nan 0.000 0.438 2062 D N -1.503 118.926 120.400 0.049 0.000 2.219 2062 D HA -0.104 4.536 4.640 0.000 0.000 0.205 2062 D C 0.715 176.946 176.300 -0.114 0.000 0.970 2062 D CA 0.741 54.716 54.000 -0.042 0.000 0.851 2062 D CB -0.035 40.714 40.800 -0.085 0.000 0.943 2062 D HN 0.321 nan 8.370 nan 0.000 0.488 2063 F N 0.528 120.469 119.950 -0.014 0.000 2.789 2063 F HA 0.362 4.889 4.527 0.000 0.000 0.300 2063 F C 1.247 177.042 175.800 -0.008 0.000 1.132 2063 F CA -0.101 57.893 58.000 -0.011 0.000 1.404 2063 F CB -0.113 38.880 39.000 -0.011 0.000 1.114 2063 F HN -0.117 nan 8.300 nan 0.000 0.584 2064 A N 1.761 124.659 122.820 0.130 0.000 2.498 2064 A HA 0.458 4.778 4.320 0.000 0.000 0.239 2064 A C 0.557 178.168 177.584 0.045 0.000 1.068 2064 A CA -0.171 51.912 52.037 0.077 0.000 0.766 2064 A CB 0.146 19.176 19.000 0.050 0.000 1.003 2064 A HN 0.504 nan 8.150 nan 0.000 0.497 2065 R N 0.000 120.524 120.500 0.040 0.000 2.786 2065 R HA 0.000 4.340 4.340 0.000 0.000 0.208 2065 R CA 0.000 56.114 56.100 0.024 0.000 0.921 2065 R CB 0.000 30.317 30.300 0.029 0.000 0.687 2065 R HN 0.000 nan 8.270 nan 0.000 0.535