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 1lvq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIRLAKTLV 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 1 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 I N 0.720 121.290 120.570 -0.000 0.000 2.113 2 I HA -0.202 3.968 4.170 -0.000 0.000 0.238 2 I C 0.639 176.756 176.117 -0.000 0.000 1.070 2 I CA 1.625 62.925 61.300 -0.000 0.000 1.332 2 I CB -0.358 37.642 38.000 -0.000 0.000 1.044 2 I HN -0.243 7.967 8.210 -0.000 0.000 0.402 3 R N 0.124 120.624 120.500 -0.000 0.000 2.057 3 R HA -0.152 4.188 4.340 -0.000 0.000 0.229 3 R C 2.128 178.428 176.300 -0.000 0.000 1.136 3 R CA 2.285 58.385 56.100 -0.000 0.000 0.952 3 R CB -1.483 28.817 30.300 -0.000 0.000 0.848 3 R HN 0.277 8.487 8.270 -0.000 0.060 0.430 4 L N -1.351 119.872 121.223 -0.000 0.000 2.265 4 L HA -0.032 4.308 4.340 -0.000 0.000 0.215 4 L C 0.890 177.760 176.870 -0.000 0.000 1.117 4 L CA 1.610 56.450 54.840 -0.000 0.000 0.782 4 L CB -1.521 40.538 42.059 -0.000 0.000 0.914 4 L HN -0.146 8.084 8.230 -0.000 0.000 0.441 5 A N -0.113 122.707 122.820 -0.000 0.000 1.874 5 A HA -0.221 4.099 4.320 -0.000 0.000 0.214 5 A C 1.459 179.043 177.584 -0.000 0.000 1.189 5 A CA 2.105 54.142 52.037 -0.000 0.000 0.615 5 A CB -0.430 18.570 19.000 -0.000 0.000 0.830 5 A HN 0.063 8.085 8.150 -0.000 0.128 0.443 6 K N -2.453 117.947 120.400 -0.000 0.000 2.207 6 K HA -0.350 3.995 4.320 -0.000 -0.026 0.208 6 K C 1.673 178.273 176.600 -0.000 0.000 1.046 6 K CA 2.707 58.994 56.287 -0.000 0.000 0.929 6 K CB -0.031 32.469 32.500 -0.000 0.000 0.720 6 K HN 0.261 8.426 8.250 -0.000 0.085 0.463 7 T N -1.553 113.001 114.554 -0.000 0.000 2.701 7 T HA -0.190 4.160 4.350 -0.000 0.000 0.263 7 T C 1.643 176.343 174.700 -0.000 0.000 1.040 7 T CA 2.687 64.787 62.100 -0.000 0.000 1.147 7 T CB 0.089 68.957 68.868 -0.000 0.000 0.865 7 T HN -0.222 7.902 8.240 -0.000 0.116 0.426 8 L N 0.085 121.308 121.223 -0.000 0.000 2.551 8 L HA -0.144 4.196 4.340 -0.000 0.000 0.230 8 L C -0.967 175.903 176.870 -0.000 0.000 1.163 8 L CA 1.176 56.016 54.840 -0.000 0.000 0.826 8 L CB -0.350 41.709 42.059 -0.000 0.000 0.943 8 L HN -0.705 7.525 8.230 -0.000 0.000 0.452 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 7.979 8.190 -0.000 0.211 0.556