============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 10 0.840 24.492 -7.740 -13.309 -99.200 -91.000 HIS 13 0.900 22.085 -18.758 -7.803 -99.200 -91.000 TYR 17 0.840 14.993 -23.550 -24.943 -99.200 -91.000 PHE 29 1.000 24.795 -20.151 -17.309 -99.200 -91.000 PHE 35 1.000 15.997 -20.034 -12.476 -99.200 -91.000 TYR 37 0.840 4.846 -20.090 -13.859 -99.200 -91.000 TYR 55 0.840 -9.119 -9.759 -33.915 -99.200 -91.000 HIS 63 0.900 -21.386 -8.305 -13.708 -99.200 -91.000 TYR 72 0.840 0.375 -5.860 -5.989 -99.200 -91.000 TYR 79 0.840 -13.455 -2.927 -16.725 -99.200 -91.000 TYR 96 0.840 -2.360 -0.866 -18.801 -99.200 -91.000 TYR 132 0.840 -7.264 -19.943 -9.863 -99.200 -91.000 TYR 138 0.840 2.021 -14.824 -2.231 -99.200 -91.000 TYR 139 0.840 11.848 -19.133 -5.938 -99.200 -91.000 PHE 153 1.000 6.881 -19.756 -18.760 -99.200 -91.000 PHE 173 1.000 -5.746 -9.293 -28.502 -99.200 -91.000 TYR 196 0.840 18.623 -8.655 -32.925 -99.200 -91.000 TYR 208 0.840 14.397 -16.669 -1.568 -99.200 -91.000 PHE 216 1.000 7.058 -15.799 -28.564 -99.200 -91.000 TYR 218 0.840 9.420 -11.587 -34.047 -99.200 -91.000 PHE 231 1.000 11.857 -18.674 -16.261 -99.200 -91.000 PHE 257 1.000 20.213 -17.824 -30.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1blcA1 LYS 31 HA -0.05 -0.03 0.13 -0.75 4.32 3.61 1blcA1 LYS 31 HB2 -0.03 -0.12 0.04 -0.04 1.87 1.71 1blcA1 LYS 31 HB3 -0.03 0.04 0.00 -0.04 1.79 1.76 1blcA1 LYS 31 HG2 -0.05 -0.03 -0.43 -0.04 1.46 0.91 1blcA1 LYS 31 HG3 -0.02 -0.03 -0.20 -0.04 1.46 1.17 1blcA1 LYS 31 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 1blcA1 LYS 31 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.57 1blcA1 LYS 31 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.85 1blcA1 LYS 31 HE3 -0.04 0.11 -0.02 -0.04 2.99 3.00 1blcA1 GLU 32 H -0.05 0.08 0.06 -0.55 8.60 8.15 1blcA1 GLU 32 HA -0.11 0.13 0.40 -0.75 4.29 3.96 1blcA1 GLU 32 HB2 -0.04 0.12 0.13 -0.04 2.09 2.25 1blcA1 GLU 32 HB3 -0.04 -0.14 0.09 -0.04 1.99 1.86 1blcA1 GLU 32 HG2 -0.03 -0.24 0.01 -0.04 2.34 2.04 1blcA1 GLU 32 HG3 -0.09 -0.00 0.14 -0.04 2.34 2.34 1blcA1 LEU 33 H -0.30 0.20 0.22 -0.55 8.37 7.95 1blcA1 LEU 33 HA -0.24 0.13 0.35 -0.75 4.35 3.83 1blcA1 LEU 33 HB2 -1.34 -0.05 0.15 -0.04 1.64 0.36 1blcA1 LEU 33 HB3 -1.36 0.01 0.03 -0.04 1.64 0.29 1blcA1 LEU 33 HG -0.37 0.09 0.09 -0.04 1.64 1.41 1blcA1 LEU 33 HD13 -0.46 0.01 -0.05 -0.04 0.93 0.39 1blcA1 LEU 33 HD23 -0.21 0.03 -0.03 -0.04 0.89 0.64 1blcA1 ASN 34 H -0.12 0.07 -0.13 -0.55 8.53 7.80 1blcA1 ASN 34 HA 0.21 0.12 0.49 -0.75 4.76 4.83 1blcA1 ASN 34 HB2 0.08 -0.02 0.12 -0.04 2.88 3.01 1blcA1 ASN 34 HB3 0.07 0.06 0.00 -0.04 2.79 2.88 1blcA1 ASN 34 HD21 0.25 0.03 0.03 -0.04 7.03 7.29 1blcA1 ASN 34 HD22 0.22 0.00 0.05 -0.04 7.74 7.97 1blcA1 ASP 35 H -0.01 0.16 -0.25 -0.55 8.40 7.75 1blcA1 ASP 35 HA 0.02 0.01 0.61 -0.75 4.63 4.51 1blcA1 ASP 35 HB2 -0.01 0.03 0.13 -0.04 2.71 2.83 1blcA1 ASP 35 HB3 0.01 -0.00 -0.02 -0.04 2.70 2.64 1blcA1 LEU 36 H -0.00 0.26 -0.50 -0.55 8.37 7.58 1blcA1 LEU 36 HA 0.14 0.06 0.42 -0.75 4.35 4.21 1blcA1 LEU 36 HB2 -0.03 0.02 0.10 -0.04 1.64 1.69 1blcA1 LEU 36 HB3 0.05 0.02 -0.04 -0.04 1.64 1.62 1blcA1 LEU 36 HG 0.08 -0.00 -0.08 -0.04 1.64 1.60 1blcA1 LEU 36 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.87 1blcA1 LEU 36 HD23 -0.05 0.02 -0.34 -0.04 0.89 0.48 1blcA1 GLU 37 H 0.08 0.60 -0.09 -0.55 8.60 8.64 1blcA1 GLU 37 HA 0.10 0.00 0.32 -0.75 4.29 3.95 1blcA1 GLU 37 HB2 0.14 0.18 0.32 -0.04 2.09 2.68 1blcA1 GLU 37 HB3 0.06 0.00 0.14 -0.04 1.99 2.16 1blcA1 GLU 37 HG2 0.16 0.01 0.01 -0.04 2.34 2.49 1blcA1 GLU 37 HG3 0.32 0.04 0.04 -0.04 2.34 2.71 1blcA1 LYS 38 H 0.04 0.33 -0.10 -0.55 8.42 8.14 1blcA1 LYS 38 HA 0.01 0.06 0.26 -0.75 4.32 3.89 1blcA1 LYS 38 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 1blcA1 LYS 38 HB3 -0.00 0.02 -0.06 -0.04 1.79 1.71 1blcA1 LYS 38 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 1blcA1 LYS 38 HG3 0.01 0.01 0.02 -0.04 1.46 1.45 1blcA1 LYS 38 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 1blcA1 LYS 38 HD3 0.02 -0.01 -0.23 -0.04 1.68 1.42 1blcA1 LYS 38 HE2 0.06 0.40 0.23 -0.04 2.99 3.64 1blcA1 LYS 38 HE3 0.04 -0.12 -0.10 -0.04 2.99 2.77 1blcA1 LYS 39 H -0.01 0.69 -0.06 -0.55 8.42 8.50 1blcA1 LYS 39 HA -0.11 -0.03 0.39 -0.75 4.32 3.82 1blcA1 LYS 39 HB2 -0.10 -0.06 0.13 -0.04 1.87 1.80 1blcA1 LYS 39 HB3 -0.07 0.09 0.21 -0.04 1.79 1.98 1blcA1 LYS 39 HG2 -0.96 0.02 -0.39 -0.04 1.46 0.08 1blcA1 LYS 39 HG3 -0.34 -0.05 -0.02 -0.04 1.46 1.01 1blcA1 LYS 39 HD2 -0.13 -0.03 -0.04 -0.04 1.69 1.45 1blcA1 LYS 39 HD3 -0.13 -0.00 -0.07 -0.04 1.68 1.44 1blcA1 LYS 39 HE2 -0.54 -0.02 -0.09 -0.04 2.99 2.30 1blcA1 LYS 39 HE3 -0.22 -0.02 -0.04 -0.04 2.99 2.67 1blcA1 TYR 40 H 0.11 0.68 -0.22 -0.55 8.29 8.31 1blcA1 TYR 40 HA -0.00 0.13 0.83 -0.75 4.56 4.76 1blcA1 TYR 40 HB2 0.00 0.13 0.04 -0.04 3.06 3.18 1blcA1 TYR 40 HB3 0.01 -0.08 0.04 -0.04 2.98 2.90 1blcA1 TYR 40 HD2 -0.00 0.10 0.02 -0.04 7.15 7.22 1blcA1 TYR 40 HE2 -0.01 -0.04 -0.09 -0.04 6.85 6.67 1blcA1 ASN 41 H 0.04 0.36 -0.19 -0.55 8.53 8.19 1blcA1 ASN 41 HA -0.01 0.01 0.35 -0.75 4.76 4.36 1blcA1 ASN 41 HB2 0.00 0.06 -0.00 -0.04 2.88 2.91 1blcA1 ASN 41 HB3 0.03 0.10 0.08 -0.04 2.79 2.96 1blcA1 ASN 41 HD21 0.03 -0.11 0.08 -0.04 7.03 6.99 1blcA1 ASN 41 HD22 0.02 0.03 0.07 -0.04 7.74 7.83 1blcA1 ALA 42 H 0.05 0.23 -0.06 -0.55 8.40 8.07 1blcA1 ALA 42 HA -0.02 0.16 0.90 -0.75 4.34 4.63 1blcA1 ALA 42 HB3 0.08 0.01 -0.07 -0.04 1.41 1.39 1blcA1 HIS 43 H 0.16 0.78 0.37 -0.55 8.41 9.17 1blcA1 HIS 43 HA 0.15 0.10 0.84 -0.75 4.63 4.97 1blcA1 HIS 43 HB2 0.18 -0.00 0.09 -0.04 3.26 3.49 1blcA1 HIS 43 HB3 0.16 -0.00 -0.01 -0.04 3.20 3.31 1blcA1 HIS 43 HD2 0.09 -0.04 -0.19 -0.04 6.97 6.78 1blcA1 HIS 43 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.65 1blcA1 ILE 44 H 0.29 0.16 0.15 -0.55 8.25 8.30 1blcA1 ILE 44 HA 0.14 0.28 1.02 -0.75 4.18 4.88 1blcA1 ILE 44 HB 0.47 -0.07 0.02 -0.04 1.89 2.27 1blcA1 ILE 44 HG12 0.06 0.07 -0.17 -0.04 1.49 1.40 1blcA1 ILE 44 HG13 0.14 -0.04 -0.40 -0.04 1.21 0.86 1blcA1 ILE 44 HG23 0.12 0.00 -0.23 -0.04 0.93 0.78 1blcA1 ILE 44 HD13 0.03 0.02 -0.12 -0.04 0.88 0.77 1blcA1 GLY 45 H -0.12 0.71 0.30 -0.55 8.43 8.78 1blcA1 GLY 45 HA2 0.07 0.25 0.90 -0.51 4.01 4.72 1blcA1 GLY 45 HA3 -0.44 0.00 0.31 -0.51 4.01 3.37 1blcA1 VAL 46 H 0.10 0.64 0.26 -0.55 8.24 8.68 1blcA1 VAL 46 HA -0.11 0.43 1.15 -0.75 4.13 4.86 1blcA1 VAL 46 HB 0.12 -0.08 -0.06 -0.04 2.12 2.06 1blcA1 VAL 46 HG13 -0.02 0.02 -0.36 -0.04 0.97 0.56 1blcA1 VAL 46 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 1blcA1 TYR 47 H -0.03 0.70 0.29 -0.55 8.29 8.69 1blcA1 TYR 47 HA -0.01 0.22 0.97 -0.75 4.56 4.99 1blcA1 TYR 47 HB2 -0.04 -0.13 -0.27 -0.04 3.06 2.58 1blcA1 TYR 47 HB3 -0.10 0.08 -0.09 -0.04 2.98 2.83 1blcA1 TYR 47 HD2 -0.02 -0.08 -0.13 -0.04 7.15 6.88 1blcA1 TYR 47 HE2 0.00 -0.01 -0.16 -0.04 6.85 6.64 1blcA1 ALA 48 H -0.47 0.57 0.35 -0.55 8.40 8.31 1blcA1 ALA 48 HA -0.19 0.55 1.02 -0.75 4.34 4.96 1blcA1 ALA 48 HB3 0.05 -0.02 0.00 -0.04 1.41 1.40 1blcA1 LEU 49 H -0.23 0.74 0.28 -0.55 8.37 8.61 1blcA1 LEU 49 HA -0.13 0.30 0.80 -0.75 4.35 4.57 1blcA1 LEU 49 HB2 -0.02 -0.00 -0.11 -0.04 1.64 1.47 1blcA1 LEU 49 HB3 0.06 -0.08 0.02 -0.04 1.64 1.60 1blcA1 LEU 49 HG -0.01 0.02 -0.56 -0.04 1.64 1.04 1blcA1 LEU 49 HD13 0.07 0.01 -0.16 -0.04 0.93 0.81 1blcA1 LEU 49 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.84 1blcA1 ASP 50 H -0.03 0.92 0.18 -0.55 8.40 8.93 1blcA1 ASP 50 HA -0.30 0.12 0.80 -0.75 4.63 4.49 1blcA1 ASP 50 HB2 -0.20 0.13 0.09 -0.04 2.71 2.70 1blcA1 ASP 50 HB3 0.06 -0.21 0.21 -0.04 2.70 2.72 1blcA1 THR 51 H -0.10 0.51 0.13 -0.55 8.28 8.27 1blcA1 THR 51 HA -0.00 0.14 0.64 -0.75 4.39 4.41 1blcA1 THR 51 HB 0.01 0.01 0.06 -0.04 4.32 4.36 1blcA1 THR 51 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 1blcA1 LYS 52 H -0.03 0.09 -0.09 -0.55 8.42 7.83 1blcA1 LYS 52 HA 0.00 0.11 0.37 -0.75 4.32 4.04 1blcA1 LYS 52 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.90 1blcA1 LYS 52 HB3 0.01 0.06 0.03 -0.04 1.79 1.84 1blcA1 LYS 52 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 1blcA1 LYS 52 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 1blcA1 LYS 52 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 1blcA1 LYS 52 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 1blcA1 LYS 52 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1blcA1 LYS 52 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 1blcA1 SER 53 H 0.01 -0.03 -0.17 -0.55 8.46 7.72 1blcA1 SER 53 HA 0.02 0.18 0.41 -0.75 4.49 4.34 1blcA1 SER 53 HB2 0.04 0.05 0.05 -0.04 3.95 4.05 1blcA1 SER 53 HB3 0.04 0.00 0.03 -0.04 3.93 3.97 1blcA1 GLY 54 H 0.02 0.28 -0.32 -0.55 8.43 7.86 1blcA1 GLY 54 HA2 0.03 0.10 0.31 -0.51 4.01 3.95 1blcA1 GLY 54 HA3 0.03 0.08 0.55 -0.51 4.01 4.16 1blcA1 LYS 55 H 0.07 -0.08 -0.18 -0.55 8.42 7.68 1blcA1 LYS 55 HA 0.05 0.09 0.60 -0.75 4.32 4.31 1blcA1 LYS 55 HB2 0.08 0.03 0.03 -0.04 1.87 1.96 1blcA1 LYS 55 HB3 0.25 -0.10 0.07 -0.04 1.79 1.98 1blcA1 LYS 55 HG2 0.01 0.05 -0.24 -0.04 1.46 1.24 1blcA1 LYS 55 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1blcA1 LYS 55 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.60 1blcA1 LYS 55 HD3 0.08 -0.05 0.00 -0.04 1.68 1.66 1blcA1 LYS 55 HE2 -0.34 0.66 0.13 -0.04 2.99 3.40 1blcA1 LYS 55 HE3 -0.50 -0.10 -0.14 -0.04 2.99 2.21 1blcA1 GLU 56 H 0.02 0.17 0.22 -0.55 8.60 8.46 1blcA1 GLU 56 HA -0.05 0.42 0.99 -0.75 4.29 4.89 1blcA1 GLU 56 HB2 0.00 -0.08 0.05 -0.04 2.09 2.03 1blcA1 GLU 56 HB3 -0.21 -0.02 0.06 -0.04 1.99 1.77 1blcA1 GLU 56 HG2 -0.05 0.01 -0.05 -0.04 2.34 2.22 1blcA1 GLU 56 HG3 0.04 0.09 -0.17 -0.04 2.34 2.26 1blcA1 VAL 57 H -0.15 0.54 0.21 -0.55 8.24 8.30 1blcA1 VAL 57 HA -0.07 0.10 0.66 -0.75 4.13 4.06 1blcA1 VAL 57 HB -0.01 -0.06 0.11 -0.04 2.12 2.11 1blcA1 VAL 57 HG13 -0.08 -0.00 -0.05 -0.04 0.97 0.80 1blcA1 VAL 57 HG23 -0.39 0.03 -0.18 -0.04 0.95 0.38 1blcA1 LYS 59 H 0.02 0.22 0.14 -0.55 8.42 8.25 1blcA1 LYS 59 HA 0.11 0.33 0.89 -0.75 4.32 4.90 1blcA1 LYS 59 HB2 0.08 0.03 0.07 -0.04 1.87 2.01 1blcA1 LYS 59 HB3 0.12 -0.13 0.06 -0.04 1.79 1.80 1blcA1 LYS 59 HG2 0.30 -0.01 0.04 -0.04 1.46 1.75 1blcA1 LYS 59 HG3 0.06 -0.01 -0.33 -0.04 1.46 1.14 1blcA1 LYS 59 HD2 0.08 0.04 -0.08 -0.04 1.69 1.69 1blcA1 LYS 59 HD3 0.11 -0.03 -0.03 -0.04 1.68 1.69 1blcA1 LYS 59 HE2 0.29 -0.04 -0.04 -0.04 2.99 3.16 1blcA1 LYS 59 HE3 0.31 0.05 -0.05 -0.04 2.99 3.26 1blcA1 PHE 60 H 0.16 0.32 0.16 -0.55 8.34 8.44 1blcA1 PHE 60 HA 0.03 0.04 0.56 -0.75 4.62 4.50 1blcA1 PHE 60 HB2 0.00 0.17 -0.02 -0.04 3.15 3.26 1blcA1 PHE 60 HB3 0.00 -0.03 0.02 -0.04 3.06 3.01 1blcA1 PHE 60 HD2 0.02 0.04 -0.06 -0.04 7.28 7.24 1blcA1 PHE 60 HE2 0.04 -0.00 -0.02 -0.04 7.38 7.36 1blcA1 PHE 60 HZ 0.04 -0.00 -0.14 -0.04 7.32 7.17 1blcA1 ASN 61 H -0.19 0.19 0.18 -0.55 8.53 8.16 1blcA1 ASN 61 HA -0.09 0.03 0.41 -0.75 4.76 4.36 1blcA1 ASN 61 HB2 -0.10 0.39 -0.02 -0.04 2.88 3.11 1blcA1 ASN 61 HB3 0.11 -0.02 0.29 -0.04 2.79 3.13 1blcA1 ASN 61 HD21 -0.37 -0.06 0.05 -0.04 7.03 6.62 1blcA1 ASN 61 HD22 -0.24 0.39 0.13 -0.04 7.74 7.98 1blcA1 SER 62 H 0.05 0.02 -0.29 -0.55 8.46 7.69 1blcA1 SER 62 HA 0.10 0.16 0.38 -0.75 4.49 4.37 1blcA1 SER 62 HB2 0.10 -0.07 0.05 -0.04 3.95 4.00 1blcA1 SER 62 HB3 0.09 0.07 -0.23 -0.04 3.93 3.81 1blcA1 ASP 63 H 0.06 0.07 -0.26 -0.55 8.40 7.72 1blcA1 ASP 63 HA 0.07 0.11 0.72 -0.75 4.63 4.77 1blcA1 ASP 63 HB2 0.03 0.02 0.04 -0.04 2.71 2.76 1blcA1 ASP 63 HB3 0.03 0.05 0.15 -0.04 2.70 2.89 1blcA1 LYS 64 H 0.15 0.36 -0.26 -0.55 8.42 8.12 1blcA1 LYS 64 HA 0.01 0.10 0.66 -0.75 4.32 4.34 1blcA1 LYS 64 HB2 0.01 -0.12 0.01 -0.04 1.87 1.73 1blcA1 LYS 64 HB3 0.18 0.17 0.15 -0.04 1.79 2.25 1blcA1 LYS 64 HG2 -0.20 0.03 0.03 -0.04 1.46 1.28 1blcA1 LYS 64 HG3 -0.13 -0.04 0.00 -0.04 1.46 1.25 1blcA1 LYS 64 HD2 -0.18 0.01 -0.14 -0.04 1.69 1.34 1blcA1 LYS 64 HD3 -0.86 0.15 -0.15 -0.04 1.68 0.77 1blcA1 LYS 64 HE2 -0.26 -0.00 -0.05 -0.04 2.99 2.64 1blcA1 LYS 64 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.82 1blcA1 ARG 65 H -0.03 0.13 0.08 -0.55 8.46 8.09 1blcA1 ARG 65 HA 0.16 0.12 0.23 -0.75 4.34 4.09 1blcA1 ARG 65 HB2 -0.05 -0.01 -0.02 -0.04 1.90 1.78 1blcA1 ARG 65 HB3 -0.02 0.04 -0.30 -0.04 1.80 1.47 1blcA1 ARG 65 HG2 0.06 -0.06 -0.29 -0.04 1.67 1.34 1blcA1 ARG 65 HG3 0.03 -0.01 -0.13 -0.04 1.67 1.52 1blcA1 ARG 65 HD2 -0.01 -0.00 -0.09 -0.04 3.22 3.08 1blcA1 ARG 65 HD3 0.00 0.02 -0.13 -0.04 3.22 3.08 1blcA1 PHE 66 H 0.10 0.61 0.33 -0.55 8.34 8.83 1blcA1 PHE 66 HA -0.36 0.14 0.71 -0.75 4.62 4.36 1blcA1 PHE 66 HB2 -0.51 -0.03 -0.23 -0.04 3.15 2.33 1blcA1 PHE 66 HB3 -0.44 0.04 -0.13 -0.04 3.06 2.50 1blcA1 PHE 66 HD2 0.02 0.06 -0.29 -0.04 7.28 7.03 1blcA1 PHE 66 HE2 0.08 0.05 -0.22 -0.04 7.38 7.25 1blcA1 PHE 66 HZ 0.07 -0.04 -0.38 -0.04 7.32 6.93 1blcA1 ALA 67 H -0.68 0.15 0.07 -0.55 8.40 7.40 1blcA1 ALA 67 HA -0.46 0.36 0.63 -0.75 4.34 4.12 1blcA1 ALA 67 HB3 -0.31 -0.01 0.07 -0.04 1.41 1.12 1blcA1 TYR 68 H -1.01 0.41 0.21 -0.55 8.29 7.35 1blcA1 TYR 68 HA -0.82 0.19 0.43 -0.75 4.56 3.60 1blcA1 TYR 68 HB2 -0.48 -0.11 -0.15 -0.04 3.06 2.28 1blcA1 TYR 68 HB3 -0.92 0.03 -0.12 -0.04 2.98 1.93 1blcA1 TYR 68 HD2 -0.04 0.11 -0.27 -0.04 7.15 6.91 1blcA1 TYR 68 HE2 0.06 0.00 -0.21 -0.04 6.85 6.66 1blcA1 ALA 69 H -0.25 0.19 -0.08 -0.55 8.40 7.70 1blcA1 ALA 69 HA 0.01 0.08 0.17 -0.75 4.34 3.85 1blcA1 ALA 69 HB3 -0.03 0.06 -0.17 -0.04 1.41 1.22 1blcA1 SER 70 H 0.03 0.09 0.19 -0.55 8.46 8.21 1blcA1 SER 70 HA 0.08 0.01 0.27 -0.75 4.49 4.10 1blcA1 SER 70 HB2 0.03 0.36 0.18 -0.04 3.95 4.47 1blcA1 SER 70 HB3 0.04 0.01 0.18 -0.04 3.93 4.13 1blcA1 THR 71 H 0.07 0.50 -0.40 -0.55 8.28 7.89 1blcA1 THR 71 HA 0.10 0.15 0.30 -0.75 4.39 4.19 1blcA1 THR 71 HB 0.17 -0.03 -0.06 -0.04 4.32 4.35 1blcA1 THR 71 HG23 0.06 0.04 -0.22 -0.04 1.22 1.06 1blcA1 SER 72 H 0.17 0.47 -0.39 -0.55 8.46 8.15 1blcA1 SER 72 HA 0.15 0.04 0.32 -0.75 4.49 4.25 1blcA1 SER 72 HB2 -0.30 0.06 -0.06 -0.04 3.95 3.61 1blcA1 SER 72 HB3 0.03 0.00 -0.15 -0.04 3.93 3.77 1blcA1 LYS 73 H 0.08 0.61 -0.62 -0.55 8.42 7.94 1blcA1 LYS 73 HA 0.03 -0.04 0.30 -0.75 4.32 3.85 1blcA1 LYS 73 HB2 0.05 0.24 0.04 -0.04 1.87 2.16 1blcA1 LYS 73 HB3 0.04 -0.08 -0.09 -0.04 1.79 1.62 1blcA1 LYS 73 HG2 0.05 -0.12 -0.04 -0.04 1.46 1.31 1blcA1 LYS 73 HG3 0.06 -0.03 0.00 -0.04 1.46 1.45 1blcA1 LYS 73 HD2 0.05 0.11 0.05 -0.04 1.69 1.86 1blcA1 LYS 73 HD3 0.05 0.06 -0.04 -0.04 1.68 1.71 1blcA1 LYS 73 HE2 0.07 0.03 -0.62 -0.04 2.99 2.42 1blcA1 LYS 73 HE3 0.06 -0.13 -0.13 -0.04 2.99 2.75 1blcA1 ALA 74 H 0.07 0.49 -0.39 -0.55 8.40 8.03 1blcA1 ALA 74 HA 0.03 0.05 0.38 -0.75 4.34 4.04 1blcA1 ALA 74 HB3 0.09 0.06 0.02 -0.04 1.41 1.54 1blcA1 ILE 75 H -0.03 0.30 -0.32 -0.55 8.25 7.65 1blcA1 ILE 75 HA -0.08 0.11 0.37 -0.75 4.18 3.83 1blcA1 ILE 75 HB -0.16 0.08 0.04 -0.04 1.89 1.80 1blcA1 ILE 75 HG12 -0.30 0.03 -0.12 -0.04 1.49 1.06 1blcA1 ILE 75 HG13 -0.27 0.00 -0.07 -0.04 1.21 0.83 1blcA1 ILE 75 HG23 -0.15 0.00 -0.22 -0.04 0.93 0.52 1blcA1 ILE 75 HD13 -1.01 -0.00 -0.11 -0.04 0.88 -0.28 1blcA1 ASN 76 H -0.03 0.34 -0.13 -0.55 8.53 8.17 1blcA1 ASN 76 HA -0.02 0.07 0.34 -0.75 4.76 4.39 1blcA1 ASN 76 HB2 0.00 0.04 0.05 -0.04 2.88 2.94 1blcA1 ASN 76 HB3 -0.00 0.01 -0.05 -0.04 2.79 2.70 1blcA1 ASN 76 HD21 -0.03 -0.05 -0.13 -0.04 7.03 6.79 1blcA1 ASN 76 HD22 0.00 -0.03 -0.10 -0.04 7.74 7.57 1blcA1 SER 77 H 0.01 0.45 -0.22 -0.55 8.46 8.15 1blcA1 SER 77 HA 0.04 -0.01 0.25 -0.75 4.49 4.01 1blcA1 SER 77 HB2 0.02 0.12 0.08 -0.04 3.95 4.13 1blcA1 SER 77 HB3 0.03 -0.02 -0.10 -0.04 3.93 3.80 1blcA1 ALA 78 H 0.00 0.51 -0.33 -0.55 8.40 8.03 1blcA1 ALA 78 HA 0.02 -0.01 0.44 -0.75 4.34 4.04 1blcA1 ALA 78 HB3 -0.01 0.05 -0.00 -0.04 1.41 1.41 1blcA1 ILE 79 H -0.01 0.45 -0.31 -0.55 8.25 7.83 1blcA1 ILE 79 HA -0.01 0.03 0.47 -0.75 4.18 3.93 1blcA1 ILE 79 HB -0.01 0.05 0.18 -0.04 1.89 2.07 1blcA1 ILE 79 HG12 -0.03 -0.02 -0.01 -0.04 1.49 1.39 1blcA1 ILE 79 HG13 -0.04 0.23 0.02 -0.04 1.21 1.38 1blcA1 ILE 79 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.78 1blcA1 ILE 79 HD13 -0.05 -0.04 -0.09 -0.04 0.88 0.65 1blcA1 LEU 80 H 0.02 0.61 -0.06 -0.55 8.37 8.40 1blcA1 LEU 80 HA 0.02 0.05 0.43 -0.75 4.35 4.10 1blcA1 LEU 80 HB2 0.03 0.03 0.05 -0.04 1.64 1.70 1blcA1 LEU 80 HB3 0.05 0.11 0.10 -0.04 1.64 1.85 1blcA1 LEU 80 HG 0.04 -0.02 -0.14 -0.04 1.64 1.47 1blcA1 LEU 80 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1blcA1 LEU 80 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1blcA1 LEU 81 H 0.05 0.48 -0.25 -0.55 8.37 8.10 1blcA1 LEU 81 HA 0.07 0.02 0.41 -0.75 4.35 4.10 1blcA1 LEU 81 HB2 0.06 0.11 0.19 -0.04 1.64 1.96 1blcA1 LEU 81 HB3 0.09 -0.14 0.04 -0.04 1.64 1.59 1blcA1 LEU 81 HG 0.14 0.19 0.04 -0.04 1.64 1.98 1blcA1 LEU 81 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.03 1blcA1 LEU 81 HD23 0.20 -0.03 -0.01 -0.04 0.89 1.02 1blcA1 GLU 82 H 0.02 0.39 -0.43 -0.55 8.60 8.04 1blcA1 GLU 82 HA 0.01 -0.04 0.39 -0.75 4.29 3.90 1blcA1 GLU 82 HB2 0.00 0.26 0.12 -0.04 2.09 2.42 1blcA1 GLU 82 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.89 1blcA1 GLU 82 HG2 -0.00 -0.12 -0.01 -0.04 2.34 2.17 1blcA1 GLU 82 HG3 -0.00 0.27 0.06 -0.04 2.34 2.62 1blcA1 GLN 83 H 0.01 0.33 -0.30 -0.55 8.47 7.96 1blcA1 GLN 83 HA 0.01 0.14 0.70 -0.75 4.36 4.45 1blcA1 GLN 83 HB2 0.01 -0.06 0.15 -0.04 2.15 2.20 1blcA1 GLN 83 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1blcA1 GLN 83 HG2 0.01 0.09 0.09 -0.04 2.40 2.56 1blcA1 GLN 83 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.24 1blcA1 GLN 83 HE21 0.01 0.03 0.03 -0.04 6.97 6.99 1blcA1 GLN 83 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1blcA1 VAL 84 H 0.02 0.36 -0.27 -0.55 8.24 7.80 1blcA1 VAL 84 HA 0.00 0.12 0.75 -0.75 4.13 4.24 1blcA1 VAL 84 HB 0.00 -0.02 0.00 -0.04 2.12 2.06 1blcA1 VAL 84 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 1blcA1 VAL 84 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 1blcA1 PRO 87 HA 0.04 0.11 0.48 -0.51 4.44 4.55 1blcA1 PRO 87 HB2 0.02 -0.21 -0.06 -0.04 2.28 1.99 1blcA1 PRO 87 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 1blcA1 PRO 87 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.03 1blcA1 PRO 87 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 1blcA1 PRO 87 HD2 -0.00 0.13 0.23 -0.04 3.68 3.99 1blcA1 PRO 87 HD3 0.00 0.27 0.07 -0.04 3.65 3.96 1blcA1 TYR 88 H 0.13 0.13 0.18 -0.55 8.29 8.19 1blcA1 TYR 88 HA -0.12 0.15 0.27 -0.75 4.56 4.09 1blcA1 TYR 88 HB2 -0.05 -0.05 0.06 -0.04 3.06 2.98 1blcA1 TYR 88 HB3 -0.05 -0.04 0.04 -0.04 2.98 2.89 1blcA1 TYR 88 HD2 -0.14 0.00 -0.09 -0.04 7.15 6.88 1blcA1 TYR 88 HE2 -0.20 0.02 -0.04 -0.04 6.85 6.59 1blcA1 ASN 89 H 0.04 0.07 -0.21 -0.55 8.53 7.88 1blcA1 ASN 89 HA -0.16 0.09 0.46 -0.75 4.76 4.40 1blcA1 ASN 89 HB2 -0.04 0.05 -0.00 -0.04 2.88 2.85 1blcA1 ASN 89 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 1blcA1 ASN 89 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.01 1blcA1 ASN 89 HD22 -0.01 0.04 -0.05 -0.04 7.74 7.68 1blcA1 LYS 90 H -0.06 0.40 -0.43 -0.55 8.42 7.78 1blcA1 LYS 90 HA -0.07 0.11 0.60 -0.75 4.32 4.20 1blcA1 LYS 90 HB2 -0.03 0.23 0.08 -0.04 1.87 2.10 1blcA1 LYS 90 HB3 -0.04 -0.02 0.25 -0.04 1.79 1.95 1blcA1 LYS 90 HG2 -0.02 0.07 0.06 -0.04 1.46 1.54 1blcA1 LYS 90 HG3 -0.02 0.01 0.04 -0.04 1.46 1.44 1blcA1 LYS 90 HD2 -0.03 -0.06 -0.24 -0.04 1.69 1.31 1blcA1 LYS 90 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 1blcA1 LYS 90 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1blcA1 LYS 90 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1blcA1 LEU 91 H -0.21 0.40 -0.42 -0.55 8.37 7.59 1blcA1 LEU 91 HA -0.09 0.21 0.67 -0.75 4.35 4.38 1blcA1 LEU 91 HB2 -0.37 0.19 0.02 -0.04 1.64 1.43 1blcA1 LEU 91 HB3 -0.24 -0.20 0.06 -0.04 1.64 1.22 1blcA1 LEU 91 HG -0.15 0.10 -0.22 -0.04 1.64 1.33 1blcA1 LEU 91 HD13 -0.32 0.01 -0.03 -0.04 0.93 0.55 1blcA1 LEU 91 HD23 -0.05 0.03 -0.15 -0.04 0.89 0.68 1blcA1 ASN 92 H -0.13 0.20 -0.12 -0.55 8.53 7.93 1blcA1 ASN 92 HA -0.08 0.03 0.63 -0.75 4.76 4.58 1blcA1 ASN 92 HB2 -0.06 0.00 0.10 -0.04 2.88 2.88 1blcA1 ASN 92 HB3 -0.11 0.04 0.11 -0.04 2.79 2.79 1blcA1 ASN 92 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.94 1blcA1 ASN 92 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 1blcA1 LYS 93 H -0.06 0.12 -0.45 -0.55 8.42 7.47 1blcA1 LYS 93 HA -0.02 0.04 0.35 -0.75 4.32 3.94 1blcA1 LYS 93 HB2 -0.03 0.26 0.11 -0.04 1.87 2.18 1blcA1 LYS 93 HB3 -0.02 -0.13 -0.03 -0.04 1.79 1.56 1blcA1 LYS 93 HG2 -0.01 0.10 -0.28 -0.04 1.46 1.23 1blcA1 LYS 93 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1blcA1 LYS 93 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.64 1blcA1 LYS 93 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 1blcA1 LYS 93 HE2 0.00 -0.07 -0.20 -0.04 2.99 2.68 1blcA1 LYS 93 HE3 0.00 0.09 -0.10 -0.04 2.99 2.94 1blcA1 LYS 94 H -0.00 0.13 0.18 -0.55 8.42 8.17 1blcA1 LYS 94 HA -0.00 0.19 0.63 -0.75 4.32 4.38 1blcA1 LYS 94 HB2 0.04 0.01 -0.19 -0.04 1.87 1.69 1blcA1 LYS 94 HB3 0.02 -0.05 -0.35 -0.04 1.79 1.37 1blcA1 LYS 94 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1blcA1 LYS 94 HG3 0.03 -0.01 -0.09 -0.04 1.46 1.34 1blcA1 LYS 94 HD2 0.02 -0.09 -0.25 -0.04 1.69 1.33 1blcA1 LYS 94 HD3 0.01 0.08 -0.06 -0.04 1.68 1.67 1blcA1 LYS 94 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 1blcA1 LYS 94 HE3 0.04 -0.00 -0.08 -0.04 2.99 2.91 1blcA1 VAL 95 H 0.01 0.57 0.32 -0.55 8.24 8.60 1blcA1 VAL 95 HA 0.04 0.07 0.67 -0.75 4.13 4.16 1blcA1 VAL 95 HB -0.00 0.03 0.01 -0.04 2.12 2.12 1blcA1 VAL 95 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.75 1blcA1 VAL 95 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 1blcA1 HIS 96 H 0.11 0.15 0.13 -0.55 8.41 8.25 1blcA1 HIS 96 HA 0.03 0.24 0.74 -0.75 4.63 4.88 1blcA1 HIS 96 HB2 0.01 -0.01 -0.04 -0.04 3.26 3.18 1blcA1 HIS 96 HB3 0.01 -0.04 0.04 -0.04 3.20 3.17 1blcA1 HIS 96 HD2 0.01 -0.10 -0.25 -0.04 6.97 6.59 1blcA1 HIS 96 HE1 0.02 0.42 -0.42 -0.04 7.75 7.72 1blcA1 ILE 97 H -0.39 0.92 0.38 -0.55 8.25 8.60 1blcA1 ILE 97 HA -0.08 0.06 0.85 -0.75 4.18 4.25 1blcA1 ILE 97 HB -0.09 0.31 0.22 -0.04 1.89 2.28 1blcA1 ILE 97 HG12 -0.08 0.12 -0.05 -0.04 1.49 1.44 1blcA1 ILE 97 HG13 -0.07 -0.06 -0.10 -0.04 1.21 0.94 1blcA1 ILE 97 HG23 -0.01 -0.05 -0.26 -0.04 0.93 0.57 1blcA1 ILE 97 HD13 -0.07 -0.01 -0.17 -0.04 0.88 0.59 1blcA1 ASN 98 H -0.03 0.15 0.14 -0.55 8.53 8.24 1blcA1 ASN 98 HA -0.03 0.11 0.96 -0.75 4.76 5.04 1blcA1 ASN 98 HB2 0.03 -0.11 0.20 -0.04 2.88 2.95 1blcA1 ASN 98 HB3 0.08 0.15 0.03 -0.04 2.79 3.01 1blcA1 ASN 98 HD21 0.04 0.07 -0.04 -0.04 7.03 7.06 1blcA1 ASN 98 HD22 0.11 0.08 -0.08 -0.04 7.74 7.80 1blcA1 LYS 99 H 0.01 0.23 0.18 -0.55 8.42 8.28 1blcA1 LYS 99 HA -0.00 0.12 0.31 -0.75 4.32 3.99 1blcA1 LYS 99 HB2 0.00 0.02 0.15 -0.04 1.87 2.00 1blcA1 LYS 99 HB3 0.00 0.03 0.07 -0.04 1.79 1.86 1blcA1 LYS 99 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 1blcA1 LYS 99 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 1blcA1 LYS 99 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 1blcA1 LYS 99 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1blcA1 LYS 99 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1blcA1 LYS 99 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1blcA1 ASP 100 H 0.00 0.02 -0.21 -0.55 8.40 7.66 1blcA1 ASP 100 HA -0.01 0.16 0.44 -0.75 4.63 4.46 1blcA1 ASP 100 HB2 -0.00 -0.06 0.04 -0.04 2.71 2.65 1blcA1 ASP 100 HB3 -0.01 0.07 0.01 -0.04 2.70 2.73 1blcA1 ASP 101 H -0.01 0.19 -0.31 -0.55 8.40 7.72 1blcA1 ASP 101 HA -0.02 0.07 0.40 -0.75 4.63 4.33 1blcA1 ASP 101 HB2 -0.02 0.40 0.16 -0.04 2.71 3.21 1blcA1 ASP 101 HB3 -0.01 -0.06 -0.02 -0.04 2.70 2.57 1blcA1 ILE 102 H -0.00 0.18 -0.35 -0.55 8.25 7.53 1blcA1 ILE 102 HA 0.01 -0.08 0.46 -0.75 4.18 3.82 1blcA1 ILE 102 HB -0.00 0.13 0.05 -0.04 1.89 2.02 1blcA1 ILE 102 HG12 -0.00 -0.02 -0.05 -0.04 1.49 1.37 1blcA1 ILE 102 HG13 0.01 0.05 -0.06 -0.04 1.21 1.16 1blcA1 ILE 102 HG23 -0.00 -0.03 -0.24 -0.04 0.93 0.61 1blcA1 ILE 102 HD13 0.02 -0.04 -0.28 -0.04 0.88 0.53 1blcA1 VAL 103 H 0.01 0.04 0.15 -0.55 8.24 7.89 1blcA1 VAL 103 HA -0.00 0.17 0.68 -0.75 4.13 4.23 1blcA1 VAL 103 HB 0.03 -0.13 0.07 -0.04 2.12 2.05 1blcA1 VAL 103 HG13 0.02 0.09 -0.24 -0.04 0.97 0.80 1blcA1 VAL 103 HG23 0.06 0.03 -0.27 -0.04 0.95 0.73 1blcA1 ALA 104 H -0.02 0.10 0.10 -0.55 8.40 8.03 1blcA1 ALA 104 HA -0.20 0.05 0.40 -0.75 4.34 3.85 1blcA1 ALA 104 HB3 -0.45 0.02 0.09 -0.04 1.41 1.02 1blcA1 TYR 105 H -0.32 0.13 0.14 -0.55 8.29 7.69 1blcA1 TYR 105 HA 0.04 0.04 0.37 -0.75 4.56 4.26 1blcA1 TYR 105 HB2 0.05 0.09 0.25 -0.04 3.06 3.40 1blcA1 TYR 105 HB3 0.05 0.09 0.15 -0.04 2.98 3.22 1blcA1 TYR 105 HD2 0.05 0.05 -0.10 -0.04 7.15 7.11 1blcA1 TYR 105 HE2 0.06 0.02 0.01 -0.04 6.85 6.89 1blcA1 SER 106 H 0.05 0.18 -0.14 -0.55 8.46 8.01 1blcA1 SER 106 HA 0.07 0.01 0.68 -0.75 4.49 4.50 1blcA1 SER 106 HB2 0.03 0.12 0.14 -0.04 3.95 4.20 1blcA1 SER 106 HB3 0.04 -0.21 0.15 -0.04 3.93 3.86 1blcA1 PRO 107 HA 0.01 0.12 0.50 -0.51 4.44 4.56 1blcA1 PRO 107 HB2 -0.08 0.09 -0.15 -0.04 2.28 2.09 1blcA1 PRO 107 HB3 0.05 0.07 0.08 -0.04 2.02 2.17 1blcA1 PRO 107 HG2 0.06 0.01 -0.00 -0.04 2.03 2.06 1blcA1 PRO 107 HG3 0.14 0.20 0.03 -0.04 2.03 2.35 1blcA1 PRO 107 HD2 0.09 0.04 0.01 -0.04 3.68 3.78 1blcA1 PRO 107 HD3 0.12 0.13 -0.22 -0.04 3.65 3.64 1blcA1 ILE 108 H -0.02 -0.02 -0.24 -0.55 8.25 7.42 1blcA1 ILE 108 HA -0.07 0.32 0.89 -0.75 4.18 4.57 1blcA1 ILE 108 HB -0.03 -0.15 0.09 -0.04 1.89 1.76 1blcA1 ILE 108 HG12 -0.27 -0.01 0.01 -0.04 1.49 1.17 1blcA1 ILE 108 HG13 -0.18 0.05 0.00 -0.04 1.21 1.03 1blcA1 ILE 108 HG23 0.03 0.03 -0.16 -0.04 0.93 0.79 1blcA1 ILE 108 HD13 -0.92 0.04 -0.11 -0.04 0.88 -0.15 1blcA1 LEU 109 H 0.02 -0.04 -0.04 -0.55 8.37 7.77 1blcA1 LEU 109 HA 0.16 0.17 0.23 -0.75 4.35 4.15 1blcA1 LEU 109 HB2 0.01 -0.17 0.10 -0.04 1.64 1.54 1blcA1 LEU 109 HB3 0.01 0.09 -0.05 -0.04 1.64 1.64 1blcA1 LEU 109 HG -0.05 -0.13 -0.05 -0.04 1.64 1.37 1blcA1 LEU 109 HD13 -0.21 0.05 -0.10 -0.04 0.93 0.63 1blcA1 LEU 109 HD23 -0.14 0.02 -0.10 -0.04 0.89 0.63 1blcA1 GLU 110 H 0.05 0.24 -0.44 -0.55 8.60 7.91 1blcA1 GLU 110 HA 0.03 0.01 0.26 -0.75 4.29 3.84 1blcA1 GLU 110 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 1blcA1 GLU 110 HB3 0.02 0.43 0.22 -0.04 1.99 2.62 1blcA1 GLU 110 HG2 0.01 0.00 -0.07 -0.04 2.34 2.24 1blcA1 GLU 110 HG3 -0.00 -0.01 -0.15 -0.04 2.34 2.15 1blcA1 LYS 111 H 0.07 0.29 -0.39 -0.55 8.42 7.83 1blcA1 LYS 111 HA -0.04 0.09 0.41 -0.75 4.32 4.02 1blcA1 LYS 111 HB2 -0.03 0.17 0.01 -0.04 1.87 1.98 1blcA1 LYS 111 HB3 -0.23 0.01 -0.07 -0.04 1.79 1.45 1blcA1 LYS 111 HG2 -0.07 0.01 0.01 -0.04 1.46 1.37 1blcA1 LYS 111 HG3 -0.08 -0.00 0.05 -0.04 1.46 1.38 1blcA1 LYS 111 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 1blcA1 LYS 111 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.60 1blcA1 LYS 111 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1blcA1 LYS 111 HE3 -0.03 0.03 -0.26 -0.04 2.99 2.70 1blcA1 TYR 112 H 0.20 0.52 -0.46 -0.55 8.29 8.00 1blcA1 TYR 112 HA -0.04 0.26 0.89 -0.75 4.56 4.91 1blcA1 TYR 112 HB2 -0.04 0.04 -0.02 -0.04 3.06 2.99 1blcA1 TYR 112 HB3 -0.07 -0.02 0.02 -0.04 2.98 2.87 1blcA1 TYR 112 HD2 -0.03 -0.00 -0.23 -0.04 7.15 6.85 1blcA1 TYR 112 HE2 -0.02 0.05 -0.09 -0.04 6.85 6.75 1blcA1 VAL 113 H 0.01 0.18 -0.34 -0.55 8.24 7.53 1blcA1 VAL 113 HA -0.02 -0.04 0.29 -0.75 4.13 3.60 1blcA1 VAL 113 HB -0.01 0.07 0.07 -0.04 2.12 2.22 1blcA1 VAL 113 HG13 0.00 -0.05 -0.10 -0.04 0.97 0.78 1blcA1 VAL 113 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.80 1blcA1 GLY 114 H -0.08 0.28 0.41 -0.55 8.43 8.50 1blcA1 GLY 114 HA2 0.10 -0.07 0.38 -0.51 4.01 3.91 1blcA1 GLY 114 HA3 0.05 0.04 0.51 -0.51 4.01 4.10 1blcA1 LYS 115 H -0.14 0.61 0.08 -0.55 8.42 8.42 1blcA1 LYS 115 HA 0.12 0.14 0.92 -0.75 4.32 4.74 1blcA1 LYS 115 HB2 0.11 0.02 -0.05 -0.04 1.87 1.90 1blcA1 LYS 115 HB3 0.05 -0.07 0.13 -0.04 1.79 1.86 1blcA1 LYS 115 HG2 -0.02 -0.02 -0.18 -0.04 1.46 1.20 1blcA1 LYS 115 HG3 -0.02 -0.02 -0.68 -0.04 1.46 0.70 1blcA1 LYS 115 HD2 -0.15 -0.03 -0.04 -0.04 1.69 1.43 1blcA1 LYS 115 HD3 -0.30 -0.06 -0.01 -0.04 1.68 1.26 1blcA1 LYS 115 HE2 -0.09 -0.02 -0.03 -0.04 2.99 2.81 1blcA1 LYS 115 HE3 -0.20 0.13 0.07 -0.04 2.99 2.94 1blcA1 ASP 116 H 0.13 0.15 0.20 -0.55 8.40 8.34 1blcA1 ASP 116 HA 0.07 0.39 0.96 -0.75 4.63 5.29 1blcA1 ASP 116 HB2 0.09 -0.03 -0.05 -0.04 2.71 2.68 1blcA1 ASP 116 HB3 0.07 -0.04 -0.14 -0.04 2.70 2.56 1blcA1 ILE 117 H 0.00 0.57 0.36 -0.55 8.25 8.64 1blcA1 ILE 117 HA 0.03 0.07 0.66 -0.75 4.18 4.18 1blcA1 ILE 117 HB -0.58 0.06 -0.25 -0.04 1.89 1.09 1blcA1 ILE 117 HG12 -0.19 0.09 -0.16 -0.04 1.49 1.20 1blcA1 ILE 117 HG13 -0.35 0.00 -0.02 -0.04 1.21 0.80 1blcA1 ILE 117 HG23 -0.18 0.03 -0.11 -0.04 0.93 0.62 1blcA1 ILE 117 HD13 -0.61 -0.00 -0.21 -0.04 0.88 0.01 1blcA1 THR 118 H -0.01 0.08 0.08 -0.55 8.28 7.88 1blcA1 THR 118 HA -0.02 0.36 0.55 -0.75 4.39 4.53 1blcA1 THR 118 HB -0.05 0.28 0.23 -0.04 4.32 4.74 1blcA1 THR 118 HG23 -0.01 0.06 -0.02 -0.04 1.22 1.21 1blcA1 LEU 119 H -0.03 0.61 0.15 -0.55 8.37 8.55 1blcA1 LEU 119 HA -0.00 0.01 0.56 -0.75 4.35 4.16 1blcA1 LEU 119 HB2 -0.04 -0.03 0.25 -0.04 1.64 1.78 1blcA1 LEU 119 HB3 0.00 -0.00 0.10 -0.04 1.64 1.69 1blcA1 LEU 119 HG -0.02 0.20 0.02 -0.04 1.64 1.80 1blcA1 LEU 119 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 1blcA1 LEU 119 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1blcA1 LYS 120 H -0.07 0.76 0.08 -0.55 8.42 8.63 1blcA1 LYS 120 HA -0.04 0.05 0.20 -0.75 4.32 3.78 1blcA1 LYS 120 HB2 -0.28 0.00 0.01 -0.04 1.87 1.55 1blcA1 LYS 120 HB3 -0.11 -0.00 0.03 -0.04 1.79 1.67 1blcA1 LYS 120 HG2 -0.01 0.00 -0.12 -0.04 1.46 1.28 1blcA1 LYS 120 HG3 -0.10 -0.04 -0.01 -0.04 1.46 1.27 1blcA1 LYS 120 HD2 -0.95 0.01 -0.03 -0.04 1.69 0.68 1blcA1 LYS 120 HD3 -0.52 0.02 -0.03 -0.04 1.68 1.10 1blcA1 LYS 120 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1blcA1 LYS 120 HE3 -0.14 0.01 -0.04 -0.04 2.99 2.78 1blcA1 ALA 121 H 0.01 0.10 -0.23 -0.55 8.40 7.73 1blcA1 ALA 121 HA 0.09 0.04 0.44 -0.75 4.34 4.16 1blcA1 ALA 121 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1blcA1 LEU 122 H 0.01 0.55 -0.40 -0.55 8.37 7.98 1blcA1 LEU 122 HA -0.04 -0.07 0.36 -0.75 4.35 3.85 1blcA1 LEU 122 HB2 0.01 0.20 0.17 -0.04 1.64 1.99 1blcA1 LEU 122 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 1blcA1 LEU 122 HG -0.07 0.16 -0.13 -0.04 1.64 1.56 1blcA1 LEU 122 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1blcA1 LEU 122 HD23 -0.08 -0.03 -0.07 -0.04 0.89 0.67 1blcA1 ILE 123 H 0.11 0.57 -0.09 -0.55 8.25 8.30 1blcA1 ILE 123 HA 0.07 -0.00 0.41 -0.75 4.18 3.90 1blcA1 ILE 123 HB 0.43 0.13 0.11 -0.04 1.89 2.52 1blcA1 ILE 123 HG12 0.11 -0.05 -0.01 -0.04 1.49 1.50 1blcA1 ILE 123 HG13 0.12 0.09 0.04 -0.04 1.21 1.41 1blcA1 ILE 123 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.83 1blcA1 ILE 123 HD13 0.21 0.00 -0.10 -0.04 0.88 0.95 1blcA1 GLU 124 H 0.21 0.62 -0.01 -0.55 8.60 8.88 1blcA1 GLU 124 HA 0.02 0.05 0.44 -0.75 4.29 4.04 1blcA1 GLU 124 HB2 0.14 0.03 0.10 -0.04 2.09 2.33 1blcA1 GLU 124 HB3 0.14 -0.02 -0.05 -0.04 1.99 2.02 1blcA1 GLU 124 HG2 0.13 0.01 0.02 -0.04 2.34 2.46 1blcA1 GLU 124 HG3 0.30 0.02 0.03 -0.04 2.34 2.65 1blcA1 ALA 125 H 0.09 0.50 -0.37 -0.55 8.40 8.07 1blcA1 ALA 125 HA 0.28 0.06 0.47 -0.75 4.34 4.40 1blcA1 ALA 125 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 1blcA1 SER 126 H 0.06 0.77 0.03 -0.55 8.46 8.78 1blcA1 SER 126 HA 0.07 -0.08 0.50 -0.75 4.49 4.23 1blcA1 SER 126 HB2 0.05 0.04 0.04 -0.04 3.95 4.03 1blcA1 SER 126 HB3 0.04 0.11 0.16 -0.04 3.93 4.20 1blcA1 MET 127 H 0.03 0.88 -0.02 -0.55 8.47 8.81 1blcA1 MET 127 HA 0.01 0.04 0.44 -0.75 4.52 4.25 1blcA1 MET 127 HB2 -0.07 0.02 0.03 -0.04 2.15 2.09 1blcA1 MET 127 HB3 -0.05 0.03 -0.10 -0.04 2.03 1.87 1blcA1 MET 127 HG2 -0.02 0.06 0.03 -0.04 2.63 2.66 1blcA1 MET 127 HG3 -0.09 0.01 -0.05 -0.04 2.56 2.39 1blcA1 MET 127 HE3 0.01 0.02 -0.07 -0.04 2.10 2.02 1blcA1 THR 128 H -0.01 0.61 0.06 -0.55 8.28 8.39 1blcA1 THR 128 HA -0.14 0.10 0.65 -0.75 4.39 4.24 1blcA1 THR 128 HB -0.20 0.03 0.03 -0.04 4.32 4.14 1blcA1 THR 128 HG23 -0.62 -0.02 -0.05 -0.04 1.22 0.49 1blcA1 TYR 129 H 0.11 0.29 -0.16 -0.55 8.29 7.98 1blcA1 TYR 129 HA 0.03 0.19 0.86 -0.75 4.56 4.88 1blcA1 TYR 129 HB2 0.04 0.08 0.14 -0.04 3.06 3.27 1blcA1 TYR 129 HB3 0.04 -0.10 0.12 -0.04 2.98 3.00 1blcA1 TYR 129 HD2 0.03 0.01 0.01 -0.04 7.15 7.16 1blcA1 TYR 129 HE2 0.04 0.00 -0.05 -0.04 6.85 6.80 1blcA1 SER 130 H 0.06 0.22 -0.27 -0.55 8.46 7.93 1blcA1 SER 130 HA 0.06 0.31 0.37 -0.75 4.49 4.48 1blcA1 SER 130 HB2 0.04 -0.01 -0.14 -0.04 3.95 3.79 1blcA1 SER 130 HB3 0.06 0.04 0.27 -0.04 3.93 4.27 1blcA1 ASP 131 H 0.11 0.33 0.04 -0.55 8.40 8.33 1blcA1 ASP 131 HA 0.10 0.12 0.34 -0.75 4.63 4.43 1blcA1 ASP 131 HB2 0.12 0.19 -0.04 -0.04 2.71 2.94 1blcA1 ASP 131 HB3 0.07 -0.06 -0.21 -0.04 2.70 2.46 1blcA1 ASN 132 H 0.11 0.71 0.50 -0.55 8.53 9.31 1blcA1 ASN 132 HA 0.08 0.01 0.48 -0.75 4.76 4.58 1blcA1 ASN 132 HB2 0.13 0.39 0.16 -0.04 2.88 3.52 1blcA1 ASN 132 HB3 0.10 -0.19 0.04 -0.04 2.79 2.70 1blcA1 ASN 132 HD21 0.16 -0.05 0.11 -0.04 7.03 7.21 1blcA1 ASN 132 HD22 0.34 0.20 0.10 -0.04 7.74 8.34 1blcA1 THR 133 H 0.05 0.05 -0.10 -0.55 8.28 7.73 1blcA1 THR 133 HA 0.04 0.19 0.40 -0.75 4.39 4.27 1blcA1 THR 133 HB 0.01 -0.12 0.06 -0.04 4.32 4.23 1blcA1 THR 133 HG23 0.00 0.14 -0.17 -0.04 1.22 1.14 1blcA1 ALA 134 H 0.02 -0.04 -0.20 -0.55 8.40 7.64 1blcA1 ALA 134 HA -0.01 0.04 0.22 -0.75 4.34 3.84 1blcA1 ALA 134 HB3 0.02 0.10 0.06 -0.04 1.41 1.55 1blcA1 ASN 135 H 0.05 0.56 -0.19 -0.55 8.53 8.41 1blcA1 ASN 135 HA 0.04 0.03 0.47 -0.75 4.76 4.55 1blcA1 ASN 135 HB2 0.05 0.07 0.05 -0.04 2.88 3.01 1blcA1 ASN 135 HB3 0.06 0.04 0.03 -0.04 2.79 2.88 1blcA1 ASN 135 HD21 0.03 -0.01 -0.18 -0.04 7.03 6.83 1blcA1 ASN 135 HD22 0.05 -0.02 -0.13 -0.04 7.74 7.60 1blcA1 ASN 136 H 0.08 0.53 -0.05 -0.55 8.53 8.54 1blcA1 ASN 136 HA 0.20 -0.08 0.55 -0.75 4.76 4.67 1blcA1 ASN 136 HB2 0.08 0.16 0.30 -0.04 2.88 3.37 1blcA1 ASN 136 HB3 0.09 0.01 0.05 -0.04 2.79 2.91 1blcA1 ASN 136 HD21 0.10 0.17 0.06 -0.04 7.03 7.32 1blcA1 ASN 136 HD22 0.05 0.12 0.03 -0.04 7.74 7.90 1blcA1 LYS 137 H 0.04 0.79 -0.04 -0.55 8.42 8.66 1blcA1 LYS 137 HA 0.04 -0.00 0.28 -0.75 4.32 3.88 1blcA1 LYS 137 HB2 0.00 -0.00 0.02 -0.04 1.87 1.85 1blcA1 LYS 137 HB3 0.00 0.06 0.01 -0.04 1.79 1.83 1blcA1 LYS 137 HG2 -0.01 0.01 -0.09 -0.04 1.46 1.33 1blcA1 LYS 137 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.38 1blcA1 LYS 137 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 1blcA1 LYS 137 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1blcA1 LYS 137 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 1blcA1 LYS 137 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 1blcA1 ILE 138 H 0.04 0.68 -0.21 -0.55 8.25 8.22 1blcA1 ILE 138 HA 0.03 0.01 0.33 -0.75 4.18 3.79 1blcA1 ILE 138 HB 0.04 0.13 0.14 -0.04 1.89 2.16 1blcA1 ILE 138 HG12 0.04 -0.02 -0.08 -0.04 1.49 1.40 1blcA1 ILE 138 HG13 0.03 -0.03 -0.05 -0.04 1.21 1.12 1blcA1 ILE 138 HG23 0.03 -0.03 -0.33 -0.04 0.93 0.56 1blcA1 ILE 138 HD13 0.04 -0.02 -0.34 -0.04 0.88 0.52 1blcA1 ILE 139 H 0.06 0.60 -0.06 -0.55 8.25 8.30 1blcA1 ILE 139 HA 0.02 0.04 0.49 -0.75 4.18 3.97 1blcA1 ILE 139 HB 0.12 0.13 0.15 -0.04 1.89 2.25 1blcA1 ILE 139 HG12 -0.03 -0.04 -0.01 -0.04 1.49 1.37 1blcA1 ILE 139 HG13 0.02 0.28 0.08 -0.04 1.21 1.55 1blcA1 ILE 139 HG23 -0.08 -0.02 -0.22 -0.04 0.93 0.57 1blcA1 ILE 139 HD13 -0.09 -0.04 -0.06 -0.04 0.88 0.65 1blcA1 LYS 140 H 0.11 0.59 -0.16 -0.55 8.42 8.40 1blcA1 LYS 140 HA 0.11 -0.07 0.45 -0.75 4.32 4.05 1blcA1 LYS 140 HB2 0.05 0.15 0.20 -0.04 1.87 2.24 1blcA1 LYS 140 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.77 1blcA1 LYS 140 HG2 0.06 0.05 -0.05 -0.04 1.46 1.47 1blcA1 LYS 140 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 1blcA1 LYS 140 HD2 0.09 -0.02 0.02 -0.04 1.69 1.75 1blcA1 LYS 140 HD3 0.28 -0.06 -0.02 -0.04 1.68 1.83 1blcA1 LYS 140 HE2 -0.39 -0.01 -0.01 -0.04 2.99 2.53 1blcA1 LYS 140 HE3 -0.10 0.03 -0.02 -0.04 2.99 2.86 1blcA1 GLU 141 H 0.04 0.74 0.04 -0.55 8.60 8.88 1blcA1 GLU 141 HA 0.02 0.01 0.27 -0.75 4.29 3.84 1blcA1 GLU 141 HB2 0.03 0.07 0.12 -0.04 2.09 2.27 1blcA1 GLU 141 HB3 0.02 0.01 -0.04 -0.04 1.99 1.94 1blcA1 GLU 141 HG2 0.02 0.04 -0.01 -0.04 2.34 2.35 1blcA1 GLU 141 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.23 1blcA1 ILE 142 H 0.03 0.27 -0.55 -0.55 8.25 7.45 1blcA1 ILE 142 HA 0.02 0.06 0.37 -0.75 4.18 3.87 1blcA1 ILE 142 HB 0.02 0.09 0.10 -0.04 1.89 2.06 1blcA1 ILE 142 HG12 0.01 -0.02 -0.12 -0.04 1.49 1.32 1blcA1 ILE 142 HG13 0.02 0.27 0.06 -0.04 1.21 1.52 1blcA1 ILE 142 HG23 0.00 -0.03 -0.21 -0.04 0.93 0.66 1blcA1 ILE 142 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.85 1blcA1 GLY 143 H 0.04 0.38 -0.32 -0.55 8.43 7.98 1blcA1 GLY 143 HA2 0.03 0.02 0.26 -0.51 4.01 3.80 1blcA1 GLY 143 HA3 0.02 0.12 0.84 -0.51 4.01 4.49 1blcA1 GLY 144 H 0.06 0.74 0.22 -0.55 8.43 8.91 1blcA1 GLY 144 HA2 0.16 -0.01 0.22 -0.51 4.01 3.87 1blcA1 GLY 144 HA3 0.10 0.11 0.57 -0.51 4.01 4.28 1blcA1 ILE 145 H 0.06 0.20 0.10 -0.55 8.25 8.06 1blcA1 ILE 145 HA -0.07 0.05 0.34 -0.75 4.18 3.75 1blcA1 ILE 145 HB -0.02 0.03 0.01 -0.04 1.89 1.88 1blcA1 ILE 145 HG12 -0.46 -0.12 -0.00 -0.04 1.49 0.87 1blcA1 ILE 145 HG13 -0.49 0.08 -0.17 -0.04 1.21 0.59 1blcA1 ILE 145 HG23 -0.04 0.01 -0.23 -0.04 0.93 0.62 1blcA1 ILE 145 HD13 -0.39 -0.02 -0.10 -0.04 0.88 0.33 1blcA1 LYS 146 H 0.03 0.13 -0.18 -0.55 8.42 7.85 1blcA1 LYS 146 HA 0.01 0.10 0.41 -0.75 4.32 4.09 1blcA1 LYS 146 HB2 0.03 -0.03 0.03 -0.04 1.87 1.87 1blcA1 LYS 146 HB3 0.02 0.11 -0.23 -0.04 1.79 1.65 1blcA1 LYS 146 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 1blcA1 LYS 146 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 1blcA1 LYS 146 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 1blcA1 LYS 146 HD3 0.04 -0.07 0.01 -0.04 1.68 1.62 1blcA1 LYS 146 HE2 0.03 0.04 0.00 -0.04 2.99 3.02 1blcA1 LYS 146 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 1blcA1 LYS 147 H 0.02 0.28 -0.52 -0.55 8.42 7.64 1blcA1 LYS 147 HA 0.01 0.08 0.52 -0.75 4.32 4.17 1blcA1 LYS 147 HB2 0.01 0.13 -0.25 -0.04 1.87 1.72 1blcA1 LYS 147 HB3 0.01 0.06 -0.04 -0.04 1.79 1.78 1blcA1 LYS 147 HG2 0.02 0.18 -0.05 -0.04 1.46 1.58 1blcA1 LYS 147 HG3 0.02 0.07 0.18 -0.04 1.46 1.68 1blcA1 LYS 147 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1blcA1 LYS 147 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 1blcA1 LYS 147 HE2 0.01 -0.27 -0.75 -0.04 2.99 1.94 1blcA1 LYS 147 HE3 0.02 -0.01 -0.11 -0.04 2.99 2.85 1blcA1 VAL 148 H -0.01 0.30 -0.18 -0.55 8.24 7.79 1blcA1 VAL 148 HA -0.02 0.05 0.33 -0.75 4.13 3.73 1blcA1 VAL 148 HB -0.04 0.09 0.16 -0.04 2.12 2.29 1blcA1 VAL 148 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 1blcA1 VAL 148 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.83 1blcA1 LYS 149 H -0.01 0.86 -0.02 -0.55 8.42 8.70 1blcA1 LYS 149 HA -0.00 0.01 0.19 -0.75 4.32 3.76 1blcA1 LYS 149 HB2 0.00 -0.01 0.17 -0.04 1.87 1.99 1blcA1 LYS 149 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1blcA1 LYS 149 HG2 0.00 -0.05 0.07 -0.04 1.46 1.44 1blcA1 LYS 149 HG3 0.00 -0.08 -0.08 -0.04 1.46 1.26 1blcA1 LYS 149 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 1blcA1 LYS 149 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 1blcA1 LYS 149 HE2 0.01 0.06 0.06 -0.04 2.99 3.08 1blcA1 LYS 149 HE3 0.02 -0.10 -0.02 -0.04 2.99 2.85 1blcA1 GLN 150 H -0.00 0.27 -0.78 -0.55 8.47 7.41 1blcA1 GLN 150 HA -0.00 -0.03 0.42 -0.75 4.36 3.99 1blcA1 GLN 150 HB2 0.00 0.26 0.21 -0.04 2.15 2.58 1blcA1 GLN 150 HB3 -0.00 0.09 0.16 -0.04 2.02 2.23 1blcA1 GLN 150 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 1blcA1 GLN 150 HG3 0.00 -0.05 0.04 -0.04 2.39 2.34 1blcA1 GLN 150 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1blcA1 GLN 150 HE22 -0.00 0.02 -0.06 -0.04 7.69 7.60 1blcA1 ARG 151 H -0.01 0.63 -0.01 -0.55 8.46 8.52 1blcA1 ARG 151 HA -0.01 -0.00 0.44 -0.75 4.34 4.01 1blcA1 ARG 151 HB2 -0.01 0.08 0.12 -0.04 1.90 2.04 1blcA1 ARG 151 HB3 -0.03 -0.01 0.16 -0.04 1.80 1.88 1blcA1 ARG 151 HG2 -0.02 -0.01 0.00 -0.04 1.67 1.60 1blcA1 ARG 151 HG3 -0.03 -0.04 -0.06 -0.04 1.67 1.50 1blcA1 ARG 151 HD2 -0.01 -0.04 0.06 -0.04 3.22 3.19 1blcA1 ARG 151 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1blcA1 LEU 152 H -0.03 0.63 -0.12 -0.55 8.37 8.31 1blcA1 LEU 152 HA -0.04 -0.08 0.32 -0.75 4.35 3.80 1blcA1 LEU 152 HB2 -0.02 0.19 0.06 -0.04 1.64 1.83 1blcA1 LEU 152 HB3 -0.01 0.21 0.04 -0.04 1.64 1.83 1blcA1 LEU 152 HG -0.02 -0.06 -0.05 -0.04 1.64 1.46 1blcA1 LEU 152 HD13 -0.10 -0.03 -0.07 -0.04 0.93 0.69 1blcA1 LEU 152 HD23 -0.01 -0.00 -0.21 -0.04 0.89 0.63 1blcA1 LYS 153 H -0.01 0.55 -0.17 -0.55 8.42 8.23 1blcA1 LYS 153 HA -0.01 -0.04 0.35 -0.75 4.32 3.87 1blcA1 LYS 153 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 1blcA1 LYS 153 HB3 0.00 -0.08 0.07 -0.04 1.79 1.74 1blcA1 LYS 153 HG2 -0.00 0.28 0.29 -0.04 1.46 1.98 1blcA1 LYS 153 HG3 0.00 -0.11 0.06 -0.04 1.46 1.37 1blcA1 LYS 153 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1blcA1 LYS 153 HD3 0.01 -0.11 -0.01 -0.04 1.68 1.52 1blcA1 LYS 153 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 1blcA1 LYS 153 HE3 0.01 0.06 0.03 -0.04 2.99 3.04 1blcA1 GLU 154 H -0.01 0.46 -0.31 -0.55 8.60 8.19 1blcA1 GLU 154 HA -0.01 -0.01 0.34 -0.75 4.29 3.86 1blcA1 GLU 154 HB2 -0.01 0.18 0.21 -0.04 2.09 2.42 1blcA1 GLU 154 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1blcA1 GLU 154 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.25 1blcA1 GLU 154 HG3 -0.01 0.16 0.07 -0.04 2.34 2.52 1blcA1 LEU 155 H -0.02 0.48 -0.15 -0.55 8.37 8.14 1blcA1 LEU 155 HA -0.02 0.04 0.46 -0.75 4.35 4.08 1blcA1 LEU 155 HB2 -0.04 0.08 0.15 -0.04 1.64 1.79 1blcA1 LEU 155 HB3 -0.04 -0.11 0.04 -0.04 1.64 1.49 1blcA1 LEU 155 HG -0.03 0.11 -0.06 -0.04 1.64 1.62 1blcA1 LEU 155 HD13 -0.05 -0.04 -0.14 -0.04 0.93 0.65 1blcA1 LEU 155 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.71 1blcA1 GLY 156 H -0.01 0.30 -0.74 -0.55 8.43 7.43 1blcA1 GLY 156 HA2 -0.01 0.09 0.25 -0.51 4.01 3.84 1blcA1 GLY 156 HA3 -0.01 0.03 0.46 -0.51 4.01 3.99 1blcA1 ASP 157 H -0.01 0.78 -0.05 -0.55 8.40 8.57 1blcA1 ASP 157 HA -0.01 -0.04 0.78 -0.75 4.63 4.61 1blcA1 ASP 157 HB2 -0.04 0.10 -0.09 -0.04 2.71 2.63 1blcA1 ASP 157 HB3 -0.03 0.02 0.06 -0.04 2.70 2.71 1blcA1 LYS 158 H 0.01 0.00 0.12 -0.55 8.42 8.00 1blcA1 LYS 158 HA 0.01 0.18 0.47 -0.75 4.32 4.22 1blcA1 LYS 158 HB2 0.01 -0.01 -0.04 -0.04 1.87 1.80 1blcA1 LYS 158 HB3 0.01 0.04 0.00 -0.04 1.79 1.80 1blcA1 LYS 158 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 1blcA1 LYS 158 HG3 0.00 0.13 -0.02 -0.04 1.46 1.53 1blcA1 LYS 158 HD2 0.00 0.00 0.37 -0.04 1.69 2.02 1blcA1 LYS 158 HD3 0.01 -0.15 0.13 -0.04 1.68 1.63 1blcA1 LYS 158 HE2 -0.00 -0.06 0.05 -0.04 2.99 2.94 1blcA1 LYS 158 HE3 -0.01 0.31 0.16 -0.04 2.99 3.41 1blcA1 VAL 159 H 0.03 -0.10 -0.07 -0.55 8.24 7.55 1blcA1 VAL 159 HA 0.05 0.22 0.52 -0.75 4.13 4.17 1blcA1 VAL 159 HB 0.06 -0.11 0.10 -0.04 2.12 2.13 1blcA1 VAL 159 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.88 1blcA1 VAL 159 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1blcA1 THR 160 H 0.08 -0.07 -0.04 -0.55 8.28 7.70 1blcA1 THR 160 HA 0.24 0.15 0.61 -0.75 4.39 4.64 1blcA1 THR 160 HB 0.03 0.05 -0.02 -0.04 4.32 4.33 1blcA1 THR 160 HG23 0.12 -0.00 -0.18 -0.04 1.22 1.12 1blcA1 ASN 161 H 0.23 0.51 0.27 -0.55 8.53 9.00 1blcA1 ASN 161 HA 0.08 0.24 0.77 -0.75 4.76 5.09 1blcA1 ASN 161 HB2 0.06 0.17 -0.07 -0.04 2.88 2.99 1blcA1 ASN 161 HB3 0.06 0.11 0.30 -0.04 2.79 3.22 1blcA1 ASN 161 HD21 0.01 -0.10 -0.18 -0.04 7.03 6.73 1blcA1 ASN 161 HD22 0.02 0.34 -0.27 -0.04 7.74 7.78 1blcA1 PRO 162 HA 0.15 -0.08 0.63 -0.51 4.44 4.63 1blcA1 PRO 162 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1blcA1 PRO 162 HB3 0.15 -0.01 0.03 -0.04 2.02 2.14 1blcA1 PRO 162 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1blcA1 PRO 162 HG3 0.01 0.02 -0.06 -0.04 2.03 1.96 1blcA1 PRO 162 HD2 0.05 0.26 0.07 -0.04 3.68 4.01 1blcA1 PRO 162 HD3 0.10 0.07 -0.42 -0.04 3.65 3.36 1blcA1 VAL 163 H 0.02 -0.07 0.27 -0.55 8.24 7.91 1blcA1 VAL 163 HA 0.01 0.23 0.85 -0.75 4.13 4.46 1blcA1 VAL 163 HB 0.01 -0.07 0.05 -0.04 2.12 2.07 1blcA1 VAL 163 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 1blcA1 VAL 163 HG23 0.02 0.05 -0.26 -0.04 0.95 0.72 1blcA1 ARG 164 H -0.02 -0.10 0.18 -0.55 8.46 7.97 1blcA1 ARG 164 HA 0.05 0.22 0.71 -0.75 4.34 4.57 1blcA1 ARG 164 HB2 -0.04 -0.04 -0.06 -0.04 1.90 1.72 1blcA1 ARG 164 HB3 -0.03 0.07 -0.00 -0.04 1.80 1.80 1blcA1 ARG 164 HG2 -0.01 0.00 -0.09 -0.04 1.67 1.53 1blcA1 ARG 164 HG3 0.02 0.07 -0.16 -0.04 1.67 1.56 1blcA1 ARG 164 HD2 0.01 0.01 -0.11 -0.04 3.22 3.09 1blcA1 ARG 164 HD3 -0.01 -0.08 -0.12 -0.04 3.22 2.97 1blcA1 TYR 165 H 0.16 0.14 0.13 -0.55 8.29 8.16 1blcA1 TYR 165 HA 0.01 0.17 0.70 -0.75 4.56 4.68 1blcA1 TYR 165 HB2 -0.01 0.02 0.08 -0.04 3.06 3.11 1blcA1 TYR 165 HB3 0.00 0.07 0.17 -0.04 2.98 3.17 1blcA1 TYR 165 HD2 0.01 -0.02 0.00 -0.04 7.15 7.10 1blcA1 TYR 165 HE2 0.01 0.04 -0.02 -0.04 6.85 6.84 1blcA1 GLU 166 H 0.15 0.18 0.14 -0.55 8.60 8.52 1blcA1 GLU 166 HA 0.01 -0.05 0.53 -0.75 4.29 4.03 1blcA1 GLU 166 HB2 0.09 0.04 0.07 -0.04 2.09 2.25 1blcA1 GLU 166 HB3 0.08 0.05 0.10 -0.04 1.99 2.17 1blcA1 GLU 166 HG2 0.07 -0.08 0.06 -0.04 2.34 2.35 1blcA1 GLU 166 HG3 0.08 0.22 0.15 -0.04 2.34 2.75 1blcA1 ILE 167 H 0.01 0.17 0.09 -0.55 8.25 7.97 1blcA1 ILE 167 HA 0.02 0.04 0.41 -0.75 4.18 3.90 1blcA1 ILE 167 HB 0.18 0.07 0.16 -0.04 1.89 2.26 1blcA1 ILE 167 HG12 0.09 0.01 0.09 -0.04 1.49 1.64 1blcA1 ILE 167 HG13 0.06 0.04 -0.30 -0.04 1.21 0.96 1blcA1 ILE 167 HG23 0.16 0.01 0.03 -0.04 0.93 1.09 1blcA1 ILE 167 HD13 0.29 0.01 0.01 -0.04 0.88 1.15 1blcA1 GLU 168 H -0.21 0.24 -0.13 -0.55 8.60 7.97 1blcA1 GLU 168 HA -2.09 0.14 0.56 -0.75 4.29 2.15 1blcA1 GLU 168 HB2 -0.17 0.04 0.05 -0.04 2.09 1.97 1blcA1 GLU 168 HB3 -0.25 0.03 0.00 -0.04 1.99 1.73 1blcA1 GLU 168 HG2 -0.24 0.03 0.05 -0.04 2.34 2.14 1blcA1 GLU 168 HG3 -0.13 -0.05 0.01 -0.04 2.34 2.13 1blcA1 LEU 169 H -0.15 0.27 -0.18 -0.55 8.37 7.77 1blcA1 LEU 169 HA -0.08 0.08 0.34 -0.75 4.35 3.94 1blcA1 LEU 169 HB2 0.01 -0.02 0.02 -0.04 1.64 1.60 1blcA1 LEU 169 HB3 -0.03 0.04 -0.37 -0.04 1.64 1.23 1blcA1 LEU 169 HG -0.01 -0.07 -0.26 -0.04 1.64 1.26 1blcA1 LEU 169 HD13 0.12 0.00 -0.29 -0.04 0.93 0.72 1blcA1 LEU 169 HD23 0.01 -0.05 -0.39 -0.04 0.89 0.42 1blcA1 ASN 170 H -0.16 0.20 -0.77 -0.55 8.53 7.26 1blcA1 ASN 170 HA -0.01 0.10 0.62 -0.75 4.76 4.70 1blcA1 ASN 170 HB2 0.06 0.21 0.10 -0.04 2.88 3.21 1blcA1 ASN 170 HB3 0.04 0.01 0.25 -0.04 2.79 3.05 1blcA1 ASN 170 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 1blcA1 ASN 170 HD22 0.00 0.23 0.06 -0.04 7.74 8.00 1blcA1 TYR 171 H 0.10 0.44 -0.30 -0.55 8.29 7.97 1blcA1 TYR 171 HA 0.06 0.07 0.85 -0.75 4.56 4.79 1blcA1 TYR 171 HB2 0.03 0.20 0.28 -0.04 3.06 3.52 1blcA1 TYR 171 HB3 0.03 -0.00 0.17 -0.04 2.98 3.14 1blcA1 TYR 171 HD2 0.04 0.02 -0.08 -0.04 7.15 7.09 1blcA1 TYR 171 HE2 0.06 0.01 -0.02 -0.04 6.85 6.86 1blcA1 TYR 172 H 0.26 0.11 -0.13 -0.55 8.29 7.99 1blcA1 TYR 172 HA -0.02 0.11 0.35 -0.75 4.56 4.24 1blcA1 TYR 172 HB2 -0.02 -0.04 0.03 -0.04 3.06 2.99 1blcA1 TYR 172 HB3 0.09 -0.00 0.03 -0.04 2.98 3.06 1blcA1 TYR 172 HD2 0.02 0.09 -0.16 -0.04 7.15 7.06 1blcA1 TYR 172 HE2 -0.21 0.10 -0.16 -0.04 6.85 6.54 1blcA1 SER 173 H -0.38 0.32 0.17 -0.55 8.46 8.03 1blcA1 SER 173 HA -0.58 0.18 0.77 -0.75 4.49 4.11 1blcA1 SER 173 HB2 -0.15 0.08 0.04 -0.04 3.95 3.87 1blcA1 SER 173 HB3 -0.14 0.08 -0.01 -0.04 3.93 3.83 1blcA1 PRO 174 HA -0.40 0.12 0.27 -0.51 4.44 3.92 1blcA1 PRO 174 HB2 -0.33 -0.00 0.01 -0.04 2.28 1.91 1blcA1 PRO 174 HB3 -0.31 0.06 0.06 -0.04 2.02 1.79 1blcA1 PRO 174 HG2 -0.82 0.06 0.08 -0.04 2.03 1.31 1blcA1 PRO 174 HG3 -0.90 0.10 0.05 -0.04 2.03 1.24 1blcA1 PRO 174 HD2 -0.63 0.08 0.21 -0.04 3.68 3.31 1blcA1 PRO 174 HD3 -1.46 0.20 0.13 -0.04 3.65 2.48 1blcA1 LYS 175 H -0.29 -0.04 -0.68 -0.55 8.42 6.86 1blcA1 LYS 175 HA -0.12 0.14 0.48 -0.75 4.32 4.07 1blcA1 LYS 175 HB2 -0.12 -0.02 -0.00 -0.04 1.87 1.68 1blcA1 LYS 175 HB3 -0.08 0.01 0.09 -0.04 1.79 1.76 1blcA1 LYS 175 HG2 -0.14 -0.05 -0.04 -0.04 1.46 1.19 1blcA1 LYS 175 HG3 -0.08 0.00 -0.00 -0.04 1.46 1.34 1blcA1 LYS 175 HD2 -0.09 0.07 -0.04 -0.04 1.69 1.58 1blcA1 LYS 175 HD3 -0.10 0.00 -0.10 -0.04 1.68 1.44 1blcA1 LYS 175 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 1blcA1 LYS 175 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 1blcA1 SER 176 H -0.18 0.84 -0.03 -0.55 8.46 8.55 1blcA1 SER 176 HA -0.05 0.15 0.88 -0.75 4.49 4.72 1blcA1 SER 176 HB2 -0.05 0.03 -0.08 -0.04 3.95 3.82 1blcA1 SER 176 HB3 -0.07 0.04 0.10 -0.04 3.93 3.97 1blcA1 LYS 177 H -0.02 0.16 0.11 -0.55 8.42 8.11 1blcA1 LYS 177 HA -0.01 0.10 0.36 -0.75 4.32 4.02 1blcA1 LYS 177 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1blcA1 LYS 177 HB3 0.00 0.02 -0.21 -0.04 1.79 1.56 1blcA1 LYS 177 HG2 0.00 0.00 0.01 -0.04 1.46 1.43 1blcA1 LYS 177 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 1blcA1 LYS 177 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 1blcA1 LYS 177 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1blcA1 LYS 177 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 1blcA1 LYS 177 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1blcA1 LYS 178 H -0.01 0.00 -0.33 -0.55 8.42 7.52 1blcA1 LYS 178 HA -0.00 0.17 0.52 -0.75 4.32 4.25 1blcA1 LYS 178 HB2 -0.00 0.02 0.05 -0.04 1.87 1.90 1blcA1 LYS 178 HB3 -0.01 -0.06 -0.04 -0.04 1.79 1.65 1blcA1 LYS 178 HG2 0.01 0.06 -0.02 -0.04 1.46 1.46 1blcA1 LYS 178 HG3 -0.00 -0.08 0.01 -0.04 1.46 1.34 1blcA1 LYS 178 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1blcA1 LYS 178 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.58 1blcA1 LYS 178 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1blcA1 LYS 178 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1blcA1 ASP 179 H -0.01 1.08 0.46 -0.55 8.40 9.38 1blcA1 ASP 179 HA -0.14 -0.07 0.25 -0.75 4.63 3.92 1blcA1 ASP 179 HB2 -0.19 0.27 0.25 -0.04 2.71 2.99 1blcA1 ASP 179 HB3 -0.25 -0.03 0.26 -0.04 2.70 2.64 1blcA1 THR 180 H -0.07 0.34 -0.00 -0.55 8.28 7.99 1blcA1 THR 180 HA -0.34 0.20 0.90 -0.75 4.39 4.40 1blcA1 THR 180 HB -0.05 -0.06 -0.13 -0.04 4.32 4.04 1blcA1 THR 180 HG23 -0.04 -0.00 -0.54 -0.04 1.22 0.59 1blcA1 SER 181 H 0.03 0.70 0.31 -0.55 8.46 8.95 1blcA1 SER 181 HA 0.20 0.15 0.39 -0.75 4.49 4.47 1blcA1 SER 181 HB2 0.58 -0.04 -0.34 -0.04 3.95 4.11 1blcA1 SER 181 HB3 0.46 0.08 -0.34 -0.04 3.93 4.10 1blcA1 THR 182 H 0.21 0.02 0.05 -0.55 8.28 8.00 1blcA1 THR 182 HA 0.34 0.52 0.48 -0.75 4.39 4.98 1blcA1 THR 182 HB 0.12 0.14 -0.16 -0.04 4.32 4.37 1blcA1 THR 182 HG23 0.10 0.02 -0.50 -0.04 1.22 0.80 1blcA1 PRO 183 HA -0.42 0.04 0.36 -0.51 4.44 3.91 1blcA1 PRO 183 HB2 -0.04 0.01 -0.20 -0.04 2.28 2.01 1blcA1 PRO 183 HB3 -0.40 0.15 -0.16 -0.04 2.02 1.56 1blcA1 PRO 183 HG2 -0.13 -0.03 -0.08 -0.04 2.03 1.74 1blcA1 PRO 183 HG3 -0.32 0.05 -0.08 -0.04 2.03 1.64 1blcA1 PRO 183 HD2 0.15 0.04 0.17 -0.04 3.68 3.99 1blcA1 PRO 183 HD3 0.40 0.53 0.23 -0.04 3.65 4.77 1blcA1 ALA 184 H 0.01 0.50 -0.18 -0.55 8.40 8.18 1blcA1 ALA 184 HA -0.80 0.08 0.31 -0.75 4.34 3.18 1blcA1 ALA 184 HB3 -0.10 0.01 0.01 -0.04 1.41 1.28 1blcA1 ALA 185 H -0.01 0.09 -0.07 -0.55 8.40 7.86 1blcA1 ALA 185 HA -0.06 0.13 0.53 -0.75 4.34 4.18 1blcA1 ALA 185 HB3 0.06 -0.03 0.11 -0.04 1.41 1.51 1blcA1 PHE 186 H 0.23 0.60 -0.16 -0.55 8.34 8.46 1blcA1 PHE 186 HA 0.01 0.00 0.21 -0.75 4.62 4.09 1blcA1 PHE 186 HB2 0.26 0.05 -0.09 -0.04 3.15 3.33 1blcA1 PHE 186 HB3 0.01 0.07 -0.11 -0.04 3.06 2.99 1blcA1 PHE 186 HD2 0.07 -0.01 -0.20 -0.04 7.28 7.10 1blcA1 PHE 186 HE2 -0.38 0.02 -0.20 -0.04 7.38 6.78 1blcA1 PHE 186 HZ -0.18 -0.08 -0.49 -0.04 7.32 6.53 1blcA1 GLY 187 H -0.03 0.53 -0.21 -0.55 8.43 8.18 1blcA1 GLY 187 HA2 0.03 -0.03 0.32 -0.51 4.01 3.81 1blcA1 GLY 187 HA3 -0.05 0.11 0.26 -0.51 4.01 3.82 1blcA1 LYS 188 H -0.30 0.76 -0.05 -0.55 8.42 8.29 1blcA1 LYS 188 HA -0.04 -0.00 0.29 -0.75 4.32 3.81 1blcA1 LYS 188 HB2 -0.15 0.08 0.21 -0.04 1.87 1.97 1blcA1 LYS 188 HB3 -0.07 0.05 -0.01 -0.04 1.79 1.73 1blcA1 LYS 188 HG2 -0.04 0.01 0.03 -0.04 1.46 1.42 1blcA1 LYS 188 HG3 -0.24 -0.05 0.02 -0.04 1.46 1.15 1blcA1 LYS 188 HD2 -0.11 -0.04 -0.06 -0.04 1.69 1.43 1blcA1 LYS 188 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 1blcA1 LYS 188 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1blcA1 LYS 188 HE3 -0.40 -0.01 -0.07 -0.04 2.99 2.48 1blcA1 THR 189 H -0.10 0.53 -0.26 -0.55 8.28 7.90 1blcA1 THR 189 HA -0.07 0.08 0.41 -0.75 4.39 4.06 1blcA1 THR 189 HB -0.22 0.12 0.09 -0.04 4.32 4.27 1blcA1 THR 189 HG23 -0.23 -0.03 -0.17 -0.04 1.22 0.75 1blcA1 LEU 190 H -0.10 0.53 -0.11 -0.55 8.37 8.14 1blcA1 LEU 190 HA 0.04 -0.04 0.33 -0.75 4.35 3.93 1blcA1 LEU 190 HB2 -0.07 0.22 0.15 -0.04 1.64 1.91 1blcA1 LEU 190 HB3 0.01 0.04 -0.03 -0.04 1.64 1.62 1blcA1 LEU 190 HG 0.05 -0.02 -0.09 -0.04 1.64 1.54 1blcA1 LEU 190 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.72 1blcA1 LEU 190 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 1blcA1 ASN 191 H 0.04 0.54 -0.31 -0.55 8.53 8.26 1blcA1 ASN 191 HA 0.17 -0.07 0.52 -0.75 4.76 4.63 1blcA1 ASN 191 HB2 0.10 -0.03 0.05 -0.04 2.88 2.95 1blcA1 ASN 191 HB3 0.05 0.23 0.16 -0.04 2.79 3.19 1blcA1 ASN 191 HD21 0.04 0.01 -0.07 -0.04 7.03 6.97 1blcA1 ASN 191 HD22 0.04 0.05 -0.03 -0.04 7.74 7.76 1blcA1 LYS 192 H 0.01 0.60 -0.01 -0.55 8.42 8.47 1blcA1 LYS 192 HA 0.00 0.10 0.26 -0.75 4.32 3.92 1blcA1 LYS 192 HB2 -0.02 0.01 0.14 -0.04 1.87 1.95 1blcA1 LYS 192 HB3 -0.02 -0.03 -0.06 -0.04 1.79 1.65 1blcA1 LYS 192 HG2 0.00 -0.03 0.05 -0.04 1.46 1.43 1blcA1 LYS 192 HG3 -0.00 0.07 0.06 -0.04 1.46 1.55 1blcA1 LYS 192 HD2 -0.02 0.10 0.05 -0.04 1.69 1.78 1blcA1 LYS 192 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 1blcA1 LYS 192 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.90 1blcA1 LYS 192 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.89 1blcA1 LEU 193 H -0.01 0.60 -0.19 -0.55 8.37 8.23 1blcA1 LEU 193 HA -0.02 0.06 0.51 -0.75 4.35 4.14 1blcA1 LEU 193 HB2 -0.03 0.18 0.09 -0.04 1.64 1.84 1blcA1 LEU 193 HB3 -0.02 -0.04 -0.26 -0.04 1.64 1.28 1blcA1 LEU 193 HG -0.06 0.00 -0.07 -0.04 1.64 1.47 1blcA1 LEU 193 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.69 1blcA1 LEU 193 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 1blcA1 ILE 194 H 0.01 0.41 -0.13 -0.55 8.25 7.99 1blcA1 ILE 194 HA -0.10 0.12 0.96 -0.75 4.18 4.41 1blcA1 ILE 194 HB -0.05 0.21 0.16 -0.04 1.89 2.16 1blcA1 ILE 194 HG12 -0.06 -0.03 -0.07 -0.04 1.49 1.29 1blcA1 ILE 194 HG13 -0.01 -0.07 -0.20 -0.04 1.21 0.88 1blcA1 ILE 194 HG23 -0.63 -0.02 -0.20 -0.04 0.93 0.05 1blcA1 ILE 194 HD13 0.13 0.01 -0.09 -0.04 0.88 0.90 1blcA1 ALA 195 H -0.03 0.32 0.20 -0.55 8.40 8.35 1blcA1 ALA 195 HA -0.20 0.02 0.45 -0.75 4.34 3.86 1blcA1 ALA 195 HB3 0.06 -0.02 0.13 -0.04 1.41 1.54 1blcA1 ASN 196 H 0.00 0.84 -0.02 -0.55 8.53 8.81 1blcA1 ASN 196 HA -0.01 0.10 0.58 -0.75 4.76 4.68 1blcA1 ASN 196 HB2 0.01 -0.10 -0.09 -0.04 2.88 2.66 1blcA1 ASN 196 HB3 0.01 0.03 -0.04 -0.04 2.79 2.75 1blcA1 ASN 196 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 1blcA1 ASN 196 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.67 1blcA1 GLY 197 H -0.04 0.22 -0.79 -0.55 8.43 7.27 1blcA1 GLY 197 HA2 -0.02 0.42 0.66 -0.51 4.01 4.57 1blcA1 GLY 197 HA3 -0.03 0.19 0.05 -0.51 4.01 3.71 1blcA1 LYS 198 H -0.02 0.20 0.19 -0.55 8.42 8.23 1blcA1 LYS 198 HA -0.01 0.21 0.77 -0.75 4.32 4.54 1blcA1 LYS 198 HB2 -0.01 0.02 0.10 -0.04 1.87 1.93 1blcA1 LYS 198 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 1blcA1 LYS 198 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.40 1blcA1 LYS 198 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 1blcA1 LYS 198 HD2 -0.01 0.03 -0.32 -0.04 1.69 1.35 1blcA1 LYS 198 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1blcA1 LYS 198 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.86 1blcA1 LYS 198 HE3 -0.01 0.12 -0.09 -0.04 2.99 2.97 1blcA1 LEU 199 H -0.02 0.13 -0.06 -0.55 8.37 7.86 1blcA1 LEU 199 HA -0.00 0.04 0.36 -0.75 4.35 4.00 1blcA1 LEU 199 HB2 -0.03 0.07 0.01 -0.04 1.64 1.65 1blcA1 LEU 199 HB3 -0.00 -0.15 0.01 -0.04 1.64 1.45 1blcA1 LEU 199 HG -0.02 0.11 0.10 -0.04 1.64 1.79 1blcA1 LEU 199 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.82 1blcA1 LEU 199 HD23 0.01 0.04 -0.16 -0.04 0.89 0.74 1blcA1 SER 200 H -0.00 0.11 0.21 -0.55 8.46 8.23 1blcA1 SER 200 HA -0.02 0.24 0.59 -0.75 4.49 4.54 1blcA1 SER 200 HB2 -0.01 0.01 0.16 -0.04 3.95 4.06 1blcA1 SER 200 HB3 0.00 0.19 0.19 -0.04 3.93 4.27 1blcA1 LYS 201 H -0.04 0.22 0.18 -0.55 8.42 8.23 1blcA1 LYS 201 HA -0.05 0.17 0.30 -0.75 4.32 3.99 1blcA1 LYS 201 HB2 -0.04 0.11 0.15 -0.04 1.87 2.05 1blcA1 LYS 201 HB3 -0.05 -0.10 0.21 -0.04 1.79 1.80 1blcA1 LYS 201 HG2 -0.06 0.06 -0.00 -0.04 1.46 1.42 1blcA1 LYS 201 HG3 -0.05 0.03 0.01 -0.04 1.46 1.40 1blcA1 LYS 201 HD2 -0.11 -0.10 -0.14 -0.04 1.69 1.29 1blcA1 LYS 201 HD3 -0.11 0.01 -1.77 -0.04 1.68 -0.23 1blcA1 LYS 201 HE2 -0.07 0.05 -0.08 -0.04 2.99 2.84 1blcA1 LYS 201 HE3 -0.08 0.02 -0.06 -0.04 2.99 2.83 1blcA1 GLU 202 H -0.09 0.06 -0.10 -0.55 8.60 7.93 1blcA1 GLU 202 HA -0.27 0.10 0.37 -0.75 4.29 3.73 1blcA1 GLU 202 HB2 -0.17 -0.09 0.05 -0.04 2.09 1.84 1blcA1 GLU 202 HB3 -0.93 0.05 -0.01 -0.04 1.99 1.06 1blcA1 GLU 202 HG2 -0.10 0.02 0.03 -0.04 2.34 2.25 1blcA1 GLU 202 HG3 -0.20 0.07 0.03 -0.04 2.34 2.21 1blcA1 ASN 203 H -0.04 0.03 -0.20 -0.55 8.53 7.77 1blcA1 ASN 203 HA 0.14 0.05 0.51 -0.75 4.76 4.72 1blcA1 ASN 203 HB2 0.04 -0.10 0.19 -0.04 2.88 2.96 1blcA1 ASN 203 HB3 0.09 0.09 0.06 -0.04 2.79 2.99 1blcA1 ASN 203 HD21 0.06 0.15 0.17 -0.04 7.03 7.37 1blcA1 ASN 203 HD22 0.05 0.61 0.22 -0.04 7.74 8.59 1blcA1 LYS 204 H -0.02 0.88 -0.05 -0.55 8.42 8.68 1blcA1 LYS 204 HA -0.04 0.03 0.38 -0.75 4.32 3.94 1blcA1 LYS 204 HB2 -0.05 0.01 -0.07 -0.04 1.87 1.71 1blcA1 LYS 204 HB3 -0.05 0.03 -0.01 -0.04 1.79 1.72 1blcA1 LYS 204 HG2 -0.09 -0.07 -0.22 -0.04 1.46 1.04 1blcA1 LYS 204 HG3 -0.12 -0.03 0.01 -0.04 1.46 1.27 1blcA1 LYS 204 HD2 -0.08 0.14 -0.02 -0.04 1.69 1.68 1blcA1 LYS 204 HD3 -0.07 -0.06 -0.07 -0.04 1.68 1.44 1blcA1 LYS 204 HE2 -0.07 -0.09 -0.02 -0.04 2.99 2.77 1blcA1 LYS 204 HE3 -0.16 -0.08 -0.04 -0.04 2.99 2.67 1blcA1 LYS 205 H -0.06 0.76 -0.06 -0.55 8.42 8.50 1blcA1 LYS 205 HA -0.05 0.03 0.46 -0.75 4.32 4.00 1blcA1 LYS 205 HB2 -0.07 0.03 0.10 -0.04 1.87 1.89 1blcA1 LYS 205 HB3 -0.09 0.06 0.12 -0.04 1.79 1.83 1blcA1 LYS 205 HG2 -0.03 -0.04 -0.15 -0.04 1.46 1.20 1blcA1 LYS 205 HG3 -0.06 -0.00 0.02 -0.04 1.46 1.38 1blcA1 LYS 205 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.55 1blcA1 LYS 205 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.50 1blcA1 LYS 205 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1blcA1 LYS 205 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 1blcA1 PHE 206 H 0.09 0.49 -0.19 -0.55 8.34 8.18 1blcA1 PHE 206 HA -0.00 0.00 0.41 -0.75 4.62 4.28 1blcA1 PHE 206 HB2 0.09 -0.03 0.10 -0.04 3.15 3.27 1blcA1 PHE 206 HB3 0.04 0.08 0.21 -0.04 3.06 3.35 1blcA1 PHE 206 HD2 0.10 0.04 -0.01 -0.04 7.28 7.36 1blcA1 PHE 206 HE2 0.06 -0.01 -0.05 -0.04 7.38 7.33 1blcA1 PHE 206 HZ 0.04 0.08 0.05 -0.04 7.32 7.45 1blcA1 LEU 207 H 0.03 0.56 -0.11 -0.55 8.37 8.31 1blcA1 LEU 207 HA -0.37 -0.00 0.49 -0.75 4.35 3.70 1blcA1 LEU 207 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 1blcA1 LEU 207 HB3 -0.04 0.17 0.13 -0.04 1.64 1.86 1blcA1 LEU 207 HG -0.05 0.02 -0.33 -0.04 1.64 1.24 1blcA1 LEU 207 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.76 1blcA1 LEU 207 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.78 1blcA1 LEU 208 H -0.07 0.60 -0.03 -0.55 8.37 8.32 1blcA1 LEU 208 HA -0.01 0.04 0.45 -0.75 4.35 4.08 1blcA1 LEU 208 HB2 -0.06 0.06 0.11 -0.04 1.64 1.71 1blcA1 LEU 208 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 1blcA1 LEU 208 HG -0.13 0.18 0.03 -0.04 1.64 1.67 1blcA1 LEU 208 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.76 1blcA1 LEU 208 HD23 -0.29 -0.02 -0.05 -0.04 0.89 0.48 1blcA1 ASP 209 H -0.06 0.66 -0.13 -0.55 8.40 8.32 1blcA1 ASP 209 HA -0.03 0.04 0.40 -0.75 4.63 4.28 1blcA1 ASP 209 HB2 -0.03 0.13 0.08 -0.04 2.71 2.86 1blcA1 ASP 209 HB3 -0.01 -0.07 -0.14 -0.04 2.70 2.44 1blcA1 LEU 210 H -0.15 0.45 -0.22 -0.55 8.37 7.90 1blcA1 LEU 210 HA -0.08 0.00 0.58 -0.75 4.35 4.09 1blcA1 LEU 210 HB2 -0.21 0.21 0.09 -0.04 1.64 1.69 1blcA1 LEU 210 HB3 -0.14 -0.09 -0.10 -0.04 1.64 1.27 1blcA1 LEU 210 HG -0.50 0.29 0.11 -0.04 1.64 1.51 1blcA1 LEU 210 HD13 -0.70 -0.04 -0.11 -0.04 0.93 0.04 1blcA1 LEU 210 HD23 -0.10 -0.03 0.04 -0.04 0.89 0.76 1blcA1 MET 211 H -0.05 0.45 -0.21 -0.55 8.47 8.11 1blcA1 MET 211 HA -0.00 0.12 0.51 -0.75 4.52 4.39 1blcA1 MET 211 HB2 0.08 0.07 0.07 -0.04 2.15 2.33 1blcA1 MET 211 HB3 0.08 -0.05 -0.21 -0.04 2.03 1.81 1blcA1 MET 211 HG2 0.02 -0.06 -0.06 -0.04 2.63 2.49 1blcA1 MET 211 HG3 -0.01 0.41 0.12 -0.04 2.56 3.04 1blcA1 MET 211 HE3 0.17 0.02 -0.20 -0.04 2.10 2.05 1blcA1 LEU 212 H 0.00 0.26 -0.29 -0.55 8.37 7.79 1blcA1 LEU 212 HA 0.04 0.21 0.61 -0.75 4.35 4.45 1blcA1 LEU 212 HB2 0.03 0.28 0.20 -0.04 1.64 2.10 1blcA1 LEU 212 HB3 0.00 0.01 0.14 -0.04 1.64 1.75 1blcA1 LEU 212 HG 0.02 -0.02 -0.02 -0.04 1.64 1.58 1blcA1 LEU 212 HD13 0.13 0.02 -0.27 -0.04 0.93 0.77 1blcA1 LEU 212 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 1blcA1 ASN 213 H -0.02 0.49 -0.10 -0.55 8.53 8.36 1blcA1 ASN 213 HA -0.01 0.08 0.37 -0.75 4.76 4.44 1blcA1 ASN 213 HB2 -0.03 0.03 0.12 -0.04 2.88 2.96 1blcA1 ASN 213 HB3 -0.02 -0.11 0.03 -0.04 2.79 2.65 1blcA1 ASN 213 HD21 -0.01 -0.15 0.01 -0.04 7.03 6.84 1blcA1 ASN 213 HD22 -0.02 0.44 0.01 -0.04 7.74 8.12 1blcA1 ASN 214 H -0.03 0.32 -0.30 -0.55 8.53 7.97 1blcA1 ASN 214 HA -0.08 -0.09 0.55 -0.75 4.76 4.39 1blcA1 ASN 214 HB2 -0.05 0.16 0.19 -0.04 2.88 3.14 1blcA1 ASN 214 HB3 -0.02 0.26 0.16 -0.04 2.79 3.15 1blcA1 ASN 214 HD21 -0.02 -0.23 0.05 -0.04 7.03 6.80 1blcA1 ASN 214 HD22 -0.01 0.44 0.18 -0.04 7.74 8.31 1blcA1 LYS 215 H -0.06 0.14 0.31 -0.55 8.42 8.26 1blcA1 LYS 215 HA -0.02 0.18 0.62 -0.75 4.32 4.35 1blcA1 LYS 215 HB2 -0.03 0.08 0.20 -0.04 1.87 2.07 1blcA1 LYS 215 HB3 -0.02 -0.04 0.09 -0.04 1.79 1.78 1blcA1 LYS 215 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 1blcA1 LYS 215 HG3 -0.01 -0.04 0.11 -0.04 1.46 1.48 1blcA1 LYS 215 HD2 -0.01 0.08 0.03 -0.04 1.69 1.75 1blcA1 LYS 215 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 1blcA1 LYS 215 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 1blcA1 LYS 215 HE3 -0.01 0.05 -0.48 -0.04 2.99 2.51 1blcA1 SER 216 H -0.05 0.09 0.01 -0.55 8.46 7.96 1blcA1 SER 216 HA -0.02 0.06 0.35 -0.75 4.49 4.13 1blcA1 SER 216 HB2 -0.04 0.05 0.11 -0.04 3.95 4.03 1blcA1 SER 216 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 1blcA1 GLY 217 H -0.02 0.25 -0.42 -0.55 8.43 7.69 1blcA1 GLY 217 HA2 -0.01 0.18 0.81 -0.51 4.01 4.48 1blcA1 GLY 217 HA3 -0.01 -0.02 0.28 -0.51 4.01 3.75 1blcA1 ASP 218 H -0.01 0.50 -0.27 -0.55 8.40 8.07 1blcA1 ASP 218 HA -0.00 0.10 0.35 -0.75 4.63 4.32 1blcA1 ASP 218 HB2 -0.00 0.05 0.03 -0.04 2.71 2.74 1blcA1 ASP 218 HB3 -0.00 0.01 -0.10 -0.04 2.70 2.57 1blcA1 THR 219 H -0.01 0.09 -0.35 -0.55 8.28 7.47 1blcA1 THR 219 HA -0.01 0.21 0.60 -0.75 4.39 4.44 1blcA1 THR 219 HB -0.01 -0.05 0.10 -0.04 4.32 4.32 1blcA1 THR 219 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.17 1blcA1 LEU 220 H -0.02 0.29 -0.64 -0.55 8.37 7.46 1blcA1 LEU 220 HA -0.04 0.21 0.61 -0.75 4.35 4.37 1blcA1 LEU 220 HB2 -0.03 0.03 0.13 -0.04 1.64 1.73 1blcA1 LEU 220 HB3 -0.04 0.03 0.03 -0.04 1.64 1.62 1blcA1 LEU 220 HG -0.02 -0.15 -0.25 -0.04 1.64 1.18 1blcA1 LEU 220 HD13 -0.02 0.05 0.06 -0.04 0.93 0.98 1blcA1 LEU 220 HD23 -0.04 0.04 -0.10 -0.04 0.89 0.76 1blcA1 ILE 221 H -0.04 0.15 0.01 -0.55 8.25 7.82 1blcA1 ILE 221 HA -0.05 0.11 0.20 -0.75 4.18 3.68 1blcA1 ILE 221 HB -0.04 -0.01 -0.04 -0.04 1.89 1.76 1blcA1 ILE 221 HG12 -0.06 0.06 -0.10 -0.04 1.49 1.34 1blcA1 ILE 221 HG13 -0.05 -0.10 -0.04 -0.04 1.21 0.98 1blcA1 ILE 221 HG23 -0.04 0.03 -0.28 -0.04 0.93 0.60 1blcA1 ILE 221 HD13 -0.08 0.02 -0.26 -0.04 0.88 0.51 1blcA1 LYS 222 H -0.02 0.13 -0.19 -0.55 8.42 7.78 1blcA1 LYS 222 HA 0.00 0.05 0.16 -0.75 4.32 3.78 1blcA1 LYS 222 HB2 0.00 -0.03 0.00 -0.04 1.87 1.81 1blcA1 LYS 222 HB3 -0.00 0.03 -0.10 -0.04 1.79 1.68 1blcA1 LYS 222 HG2 0.02 0.06 0.04 -0.04 1.46 1.54 1blcA1 LYS 222 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 1blcA1 LYS 222 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.54 1blcA1 LYS 222 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1blcA1 LYS 222 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1blcA1 LYS 222 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 1blcA1 ASP 223 H -0.02 0.01 -0.82 -0.55 8.40 7.02 1blcA1 ASP 223 HA -0.02 0.08 0.59 -0.75 4.63 4.54 1blcA1 ASP 223 HB2 -0.01 0.22 0.08 -0.04 2.71 2.96 1blcA1 ASP 223 HB3 -0.02 0.16 -0.31 -0.04 2.70 2.48 1blcA1 GLY 224 H -0.04 0.42 -0.18 -0.55 8.43 8.08 1blcA1 GLY 224 HA2 -0.05 0.06 0.56 -0.51 4.01 4.08 1blcA1 GLY 224 HA3 -0.06 0.12 0.34 -0.51 4.01 3.91 1blcA1 VAL 225 H -0.07 0.24 -0.18 -0.55 8.24 7.69 1blcA1 VAL 225 HA -0.25 0.10 0.53 -0.75 4.13 3.75 1blcA1 VAL 225 HB -0.44 -0.03 -0.02 -0.04 2.12 1.58 1blcA1 VAL 225 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.66 1blcA1 VAL 225 HG23 0.01 0.05 -0.23 -0.04 0.95 0.73 1blcA1 PRO 226 HA -0.12 0.03 0.36 -0.51 4.44 4.20 1blcA1 PRO 226 HB2 -0.08 -0.07 0.04 -0.04 2.28 2.13 1blcA1 PRO 226 HB3 -0.08 0.02 0.11 -0.04 2.02 2.03 1blcA1 PRO 226 HG2 -0.58 0.04 0.04 -0.04 2.03 1.49 1blcA1 PRO 226 HG3 -0.29 0.11 0.05 -0.04 2.03 1.86 1blcA1 PRO 226 HD2 -2.15 0.04 0.10 -0.04 3.68 1.63 1blcA1 PRO 226 HD3 -0.64 0.18 0.17 -0.04 3.65 3.31 1blcA1 LYS 227 H -0.01 0.00 0.16 -0.55 8.42 8.01 1blcA1 LYS 227 HA 0.02 0.18 0.47 -0.75 4.32 4.23 1blcA1 LYS 227 HB2 0.02 0.02 0.03 -0.04 1.87 1.89 1blcA1 LYS 227 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 1blcA1 LYS 227 HG2 0.05 -0.17 0.06 -0.04 1.46 1.36 1blcA1 LYS 227 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 1blcA1 LYS 227 HD2 0.02 -0.03 0.07 -0.04 1.69 1.71 1blcA1 LYS 227 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 1blcA1 LYS 227 HE2 -0.03 0.00 0.21 -0.04 2.99 3.13 1blcA1 LYS 227 HE3 -0.03 0.04 0.06 -0.04 2.99 3.02 1blcA1 ASP 228 H 0.12 0.00 -0.30 -0.55 8.40 7.68 1blcA1 ASP 228 HA 0.07 0.29 0.90 -0.75 4.63 5.14 1blcA1 ASP 228 HB2 0.07 -0.06 0.05 -0.04 2.71 2.73 1blcA1 ASP 228 HB3 0.06 -0.05 0.20 -0.04 2.70 2.87 1blcA1 TYR 229 H 0.24 0.49 -0.33 -0.55 8.29 8.15 1blcA1 TYR 229 HA 0.04 0.15 0.67 -0.75 4.56 4.67 1blcA1 TYR 229 HB2 0.01 0.41 -0.03 -0.04 3.06 3.41 1blcA1 TYR 229 HB3 0.02 -0.01 -0.22 -0.04 2.98 2.72 1blcA1 TYR 229 HD2 -0.00 -0.05 -0.20 -0.04 7.15 6.85 1blcA1 TYR 229 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 1blcA1 LYS 230 H 0.10 0.59 0.21 -0.55 8.42 8.76 1blcA1 LYS 230 HA 0.10 0.18 0.83 -0.75 4.32 4.68 1blcA1 LYS 230 HB2 0.11 0.05 0.13 -0.04 1.87 2.12 1blcA1 LYS 230 HB3 0.15 -0.01 0.01 -0.04 1.79 1.90 1blcA1 LYS 230 HG2 0.04 0.02 0.03 -0.04 1.46 1.50 1blcA1 LYS 230 HG3 0.05 0.08 -0.23 -0.04 1.46 1.31 1blcA1 LYS 230 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1blcA1 LYS 230 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.56 1blcA1 LYS 230 HE2 -0.11 -0.03 -0.04 -0.04 2.99 2.77 1blcA1 LYS 230 HE3 -0.08 0.01 -0.04 -0.04 2.99 2.83 1blcA1 VAL 231 H 0.10 0.28 0.14 -0.55 8.24 8.21 1blcA1 VAL 231 HA 0.08 0.20 0.95 -0.75 4.13 4.61 1blcA1 VAL 231 HB 0.05 0.06 0.07 -0.04 2.12 2.25 1blcA1 VAL 231 HG13 0.01 -0.05 -0.29 -0.04 0.97 0.59 1blcA1 VAL 231 HG23 0.07 0.01 -0.35 -0.04 0.95 0.64 1blcA1 ALA 232 H 0.11 0.70 0.18 -0.55 8.40 8.84 1blcA1 ALA 232 HA 0.10 0.27 0.27 -0.75 4.34 4.22 1blcA1 ALA 232 HB3 0.26 -0.03 0.09 -0.04 1.41 1.70 1blcA1 ASP 233 H 0.04 0.49 0.15 -0.55 8.40 8.53 1blcA1 ASP 233 HA 0.00 0.31 1.33 -0.75 4.63 5.53 1blcA1 ASP 233 HB2 -0.02 0.01 0.04 -0.04 2.71 2.70 1blcA1 ASP 233 HB3 -0.02 -0.12 -0.18 -0.04 2.70 2.34 1blcA1 LYS 234 H 0.01 0.58 0.34 -0.55 8.42 8.80 1blcA1 LYS 234 HA 0.02 0.15 0.83 -0.75 4.32 4.56 1blcA1 LYS 234 HB2 0.05 0.03 -0.05 -0.04 1.87 1.86 1blcA1 LYS 234 HB3 0.07 -0.06 0.20 -0.04 1.79 1.96 1blcA1 LYS 234 HG2 0.07 -0.15 0.07 -0.04 1.46 1.41 1blcA1 LYS 234 HG3 0.05 0.14 -0.26 -0.04 1.46 1.35 1blcA1 LYS 234 HD2 0.02 -0.01 0.20 -0.04 1.69 1.86 1blcA1 LYS 234 HD3 0.03 -0.05 0.06 -0.04 1.68 1.68 1blcA1 LYS 234 HE2 0.03 0.11 0.13 -0.04 2.99 3.21 1blcA1 LYS 234 HE3 0.04 0.02 0.08 -0.04 2.99 3.09 1blcA1 SER 235 H 0.01 0.15 0.12 -0.55 8.46 8.20 1blcA1 SER 235 HA 0.01 0.12 0.64 -0.75 4.49 4.51 1blcA1 SER 235 HB2 -0.01 0.16 0.25 -0.04 3.95 4.32 1blcA1 SER 235 HB3 -0.00 -0.08 0.08 -0.04 3.93 3.88 1blcA1 GLY 236 H 0.00 0.64 0.34 -0.55 8.43 8.86 1blcA1 GLY 236 HA2 0.00 0.07 0.45 -0.51 4.01 4.03 1blcA1 GLY 236 HA3 0.00 -0.05 0.33 -0.51 4.01 3.78 1blcA1 GLN 237 H -0.02 0.08 0.14 -0.55 8.47 8.13 1blcA1 GLN 237 HA -0.02 0.33 0.69 -0.75 4.36 4.61 1blcA1 GLN 237 HB2 -0.02 -0.05 -0.11 -0.04 2.15 1.93 1blcA1 GLN 237 HB3 -0.03 -0.06 0.07 -0.04 2.02 1.96 1blcA1 GLN 237 HG2 -0.00 0.27 0.01 -0.04 2.40 2.64 1blcA1 GLN 237 HG3 -0.01 0.01 0.11 -0.04 2.39 2.46 1blcA1 GLN 237 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.83 1blcA1 GLN 237 HE22 0.00 0.22 -0.07 -0.04 7.69 7.80 1blcA1 ALA 238 H -0.02 0.35 0.19 -0.55 8.40 8.37 1blcA1 ALA 238 HA 0.04 0.08 0.82 -0.75 4.34 4.53 1blcA1 ALA 238 HB3 0.05 -0.02 0.13 -0.04 1.41 1.53 1blcA1 ILE 239 H 0.12 0.43 0.39 -0.55 8.25 8.63 1blcA1 ILE 239 HA 0.03 0.07 0.42 -0.75 4.18 3.94 1blcA1 ILE 239 HB 0.06 -0.04 0.18 -0.04 1.89 2.04 1blcA1 ILE 239 HG12 0.07 0.01 0.11 -0.04 1.49 1.64 1blcA1 ILE 239 HG13 0.18 0.16 0.26 -0.04 1.21 1.77 1blcA1 ILE 239 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.88 1blcA1 ILE 239 HD13 0.26 -0.02 0.03 -0.04 0.88 1.11 1blcA1 THR 240 H 0.15 -0.02 -0.09 -0.55 8.28 7.77 1blcA1 THR 240 HA -0.05 0.35 1.02 -0.75 4.39 4.96 1blcA1 THR 240 HB 0.02 -0.05 0.11 -0.04 4.32 4.35 1blcA1 THR 240 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 1blcA1 TYR 241 H -0.39 0.66 0.37 -0.55 8.29 8.38 1blcA1 TYR 241 HA 0.08 0.17 0.13 -0.75 4.56 4.18 1blcA1 TYR 241 HB2 0.37 0.12 -0.17 -0.04 3.06 3.34 1blcA1 TYR 241 HB3 0.21 0.03 0.20 -0.04 2.98 3.38 1blcA1 TYR 241 HD2 0.07 0.16 -0.30 -0.04 7.15 7.04 1blcA1 TYR 241 HE2 -0.07 0.13 0.09 -0.04 6.85 6.96 1blcA1 ALA 242 H 0.02 0.25 -0.25 -0.55 8.40 7.87 1blcA1 ALA 242 HA 0.04 0.07 0.18 -0.75 4.34 3.87 1blcA1 ALA 242 HB3 0.06 -0.00 -0.56 -0.04 1.41 0.87 1blcA1 SER 243 H 0.10 0.31 -0.44 -0.55 8.46 7.88 1blcA1 SER 243 HA 0.03 0.28 0.67 -0.75 4.49 4.72 1blcA1 SER 243 HB2 0.01 -0.19 0.24 -0.04 3.95 3.96 1blcA1 SER 243 HB3 -0.14 -0.02 0.11 -0.04 3.93 3.85 1blcA1 ARG 244 H 0.02 0.51 0.38 -0.55 8.46 8.82 1blcA1 ARG 244 HA -0.01 0.13 0.94 -0.75 4.34 4.64 1blcA1 ARG 244 HB2 0.00 0.04 -0.23 -0.04 1.90 1.67 1blcA1 ARG 244 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.81 1blcA1 ARG 244 HG2 -0.02 -0.11 -0.12 -0.04 1.67 1.38 1blcA1 ARG 244 HG3 -0.02 -0.01 -0.09 -0.04 1.67 1.51 1blcA1 ARG 244 HD2 -0.01 0.21 0.26 -0.04 3.22 3.63 1blcA1 ARG 244 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 1blcA1 ASN 245 H -0.01 0.58 0.37 -0.55 8.53 8.92 1blcA1 ASN 245 HA 0.04 0.37 1.14 -0.75 4.76 5.56 1blcA1 ASN 245 HB2 0.02 -0.12 -0.05 -0.04 2.88 2.69 1blcA1 ASN 245 HB3 0.26 0.06 0.08 -0.04 2.79 3.14 1blcA1 ASN 245 HD21 -0.33 0.53 -0.03 -0.04 7.03 7.16 1blcA1 ASN 245 HD22 -0.18 0.04 -0.17 -0.04 7.74 7.38 1blcA1 ASP 246 H 0.01 0.77 0.36 -0.55 8.40 9.00 1blcA1 ASP 246 HA -0.00 0.03 0.49 -0.75 4.63 4.39 1blcA1 ASP 246 HB2 -0.02 0.13 0.13 -0.04 2.71 2.91 1blcA1 ASP 246 HB3 -0.04 -0.04 0.09 -0.04 2.70 2.67 1blcA1 VAL 247 H -0.01 0.49 0.26 -0.55 8.24 8.44 1blcA1 VAL 247 HA -0.10 0.35 1.03 -0.75 4.13 4.65 1blcA1 VAL 247 HB -0.03 0.05 0.18 -0.04 2.12 2.28 1blcA1 VAL 247 HG13 0.08 -0.03 -0.09 -0.04 0.97 0.88 1blcA1 VAL 247 HG23 0.12 0.04 0.03 -0.04 0.95 1.09 1blcA1 ALA 248 H -0.23 0.70 0.36 -0.55 8.40 8.68 1blcA1 ALA 248 HA -0.22 0.28 0.75 -0.75 4.34 4.40 1blcA1 ALA 248 HB3 -0.09 -0.01 -0.30 -0.04 1.41 0.96 1blcA1 PHE 249 H -0.08 0.60 0.27 -0.55 8.34 8.58 1blcA1 PHE 249 HA -0.22 0.12 0.65 -0.75 4.62 4.42 1blcA1 PHE 249 HB2 -0.04 -0.00 0.16 -0.04 3.15 3.23 1blcA1 PHE 249 HB3 -0.32 0.02 -0.00 -0.04 3.06 2.71 1blcA1 PHE 249 HD2 -0.05 0.08 -0.01 -0.04 7.28 7.25 1blcA1 PHE 249 HE2 -0.02 -0.02 -0.13 -0.04 7.38 7.18 1blcA1 PHE 249 HZ -0.03 -0.00 -0.07 -0.04 7.32 7.17 1blcA1 VAL 250 H -0.31 0.62 0.26 -0.55 8.24 8.26 1blcA1 VAL 250 HA -0.09 0.27 0.95 -0.75 4.13 4.50 1blcA1 VAL 250 HB -0.15 -0.03 0.15 -0.04 2.12 2.05 1blcA1 VAL 250 HG13 0.15 0.00 -0.25 -0.04 0.97 0.83 1blcA1 VAL 250 HG23 -0.09 0.00 -0.23 -0.04 0.95 0.59 1blcA1 TYR 251 H 0.06 0.83 0.29 -0.55 8.29 8.93 1blcA1 TYR 251 HA -0.12 0.22 0.77 -0.75 4.56 4.68 1blcA1 TYR 251 HB2 -0.06 -0.14 0.19 -0.04 3.06 3.01 1blcA1 TYR 251 HB3 -0.08 0.26 0.06 -0.04 2.98 3.18 1blcA1 TYR 251 HD2 -0.02 0.13 -0.28 -0.04 7.15 6.94 1blcA1 TYR 251 HE2 0.02 0.02 -0.09 -0.04 6.85 6.75 1blcA1 PRO 252 HA -2.01 -0.03 0.39 -0.51 4.44 2.27 1blcA1 PRO 252 HB2 -0.21 0.04 -0.10 -0.04 2.28 1.96 1blcA1 PRO 252 HB3 -0.33 0.04 0.06 -0.04 2.02 1.74 1blcA1 PRO 252 HG2 -0.12 0.01 0.06 -0.04 2.03 1.93 1blcA1 PRO 252 HG3 -0.16 0.02 0.06 -0.04 2.03 1.91 1blcA1 PRO 252 HD2 -0.10 0.24 0.24 -0.04 3.68 4.01 1blcA1 PRO 252 HD3 -0.19 0.26 0.33 -0.04 3.65 4.00 1blcA1 LYS 253 H -0.71 0.03 0.08 -0.55 8.42 7.27 1blcA1 LYS 253 HA -0.07 0.17 0.58 -0.75 4.32 4.25 1blcA1 LYS 253 HB2 0.07 0.19 0.02 -0.04 1.87 2.10 1blcA1 LYS 253 HB3 0.06 -0.10 0.09 -0.04 1.79 1.79 1blcA1 LYS 253 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.36 1blcA1 LYS 253 HG3 0.00 0.02 -0.12 -0.04 1.46 1.32 1blcA1 LYS 253 HD2 0.06 -0.04 0.02 -0.04 1.69 1.70 1blcA1 LYS 253 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1blcA1 LYS 253 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 1blcA1 LYS 253 HE3 0.02 0.04 0.01 -0.04 2.99 3.01 1blcA1 GLY 254 H -0.05 0.13 0.23 -0.55 8.43 8.20 1blcA1 GLY 254 HA2 -0.03 -0.04 0.28 -0.51 4.01 3.71 1blcA1 GLY 254 HA3 -0.03 0.04 0.28 -0.51 4.01 3.79 1blcA1 GLN 255 H -0.06 0.67 -0.04 -0.55 8.47 8.49 1blcA1 GLN 255 HA -0.02 0.04 0.86 -0.75 4.36 4.49 1blcA1 GLN 255 HB2 -0.05 0.01 -0.06 -0.04 2.15 2.02 1blcA1 GLN 255 HB3 -0.10 0.04 0.04 -0.04 2.02 1.96 1blcA1 GLN 255 HG2 -0.01 0.33 -0.15 -0.04 2.40 2.53 1blcA1 GLN 255 HG3 -0.01 -0.24 -0.03 -0.04 2.39 2.07 1blcA1 GLN 255 HE21 -0.04 -0.15 -0.01 -0.04 6.97 6.72 1blcA1 GLN 255 HE22 -0.02 -0.06 -0.02 -0.04 7.69 7.55 1blcA1 SER 256 H -0.00 0.09 0.11 -0.55 8.46 8.11 1blcA1 SER 256 HA -0.01 0.09 0.38 -0.75 4.49 4.20 1blcA1 SER 256 HB2 -0.03 0.00 0.02 -0.04 3.95 3.90 1blcA1 SER 256 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.97 1blcA1 GLU 257 H 0.03 -0.03 0.05 -0.55 8.60 8.10 1blcA1 GLU 257 HA 0.08 0.14 0.55 -0.75 4.29 4.30 1blcA1 GLU 257 HB2 0.01 -0.07 0.14 -0.04 2.09 2.12 1blcA1 GLU 257 HB3 -0.01 -0.07 -0.11 -0.04 1.99 1.75 1blcA1 GLU 257 HG2 -0.00 -0.11 -0.25 -0.04 2.34 1.93 1blcA1 GLU 257 HG3 0.02 0.11 0.01 -0.04 2.34 2.43 1blcA1 PRO 258 HA -0.38 0.33 0.67 -0.51 4.44 4.55 1blcA1 PRO 258 HB2 -0.26 -0.06 -0.15 -0.04 2.28 1.77 1blcA1 PRO 258 HB3 -1.19 0.07 -0.12 -0.04 2.02 0.75 1blcA1 PRO 258 HG2 0.07 -0.04 -0.01 -0.04 2.03 2.00 1blcA1 PRO 258 HG3 0.06 0.07 0.03 -0.04 2.03 2.15 1blcA1 PRO 258 HD2 0.03 0.01 0.21 -0.04 3.68 3.88 1blcA1 PRO 258 HD3 0.15 0.22 0.25 -0.04 3.65 4.23 1blcA1 ILE 259 H -0.31 0.98 0.43 -0.55 8.25 8.79 1blcA1 ILE 259 HA -0.29 0.21 1.09 -0.75 4.18 4.44 1blcA1 ILE 259 HB -0.32 -0.01 0.17 -0.04 1.89 1.69 1blcA1 ILE 259 HG12 -1.10 -0.01 -0.02 -0.04 1.49 0.32 1blcA1 ILE 259 HG13 -0.39 -0.13 0.01 -0.04 1.21 0.67 1blcA1 ILE 259 HG23 -0.72 -0.00 -0.31 -0.04 0.93 -0.14 1blcA1 ILE 259 HD13 -0.18 0.05 0.03 -0.04 0.88 0.73 1blcA1 VAL 260 H -0.16 0.54 0.29 -0.55 8.24 8.37 1blcA1 VAL 260 HA -0.33 0.25 0.84 -0.75 4.13 4.14 1blcA1 VAL 260 HB -0.00 -0.07 0.15 -0.04 2.12 2.15 1blcA1 VAL 260 HG13 -0.13 0.03 -0.07 -0.04 0.97 0.75 1blcA1 VAL 260 HG23 0.12 0.01 -0.01 -0.04 0.95 1.02 1blcA1 LEU 261 H -0.29 0.78 0.38 -0.55 8.37 8.69 1blcA1 LEU 261 HA -0.12 0.27 1.03 -0.75 4.35 4.78 1blcA1 LEU 261 HB2 -0.14 0.04 -0.21 -0.04 1.64 1.29 1blcA1 LEU 261 HB3 -0.16 -0.02 0.04 -0.04 1.64 1.46 1blcA1 LEU 261 HG -0.11 -0.09 -0.33 -0.04 1.64 1.07 1blcA1 LEU 261 HD13 -0.08 0.02 -0.20 -0.04 0.93 0.64 1blcA1 LEU 261 HD23 -0.06 -0.01 -0.16 -0.04 0.89 0.62 1blcA1 VAL 262 H -0.07 0.99 0.37 -0.55 8.24 8.97 1blcA1 VAL 262 HA -0.21 0.18 1.15 -0.75 4.13 4.49 1blcA1 VAL 262 HB -0.18 -0.02 0.25 -0.04 2.12 2.13 1blcA1 VAL 262 HG13 -0.89 -0.02 -0.12 -0.04 0.97 -0.10 1blcA1 VAL 262 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.73 1blcA1 ILE 263 H -0.20 0.81 0.35 -0.55 8.25 8.65 1blcA1 ILE 263 HA -0.24 0.35 1.05 -0.75 4.18 4.58 1blcA1 ILE 263 HB -0.10 -0.05 0.17 -0.04 1.89 1.87 1blcA1 ILE 263 HG12 -0.09 0.04 -0.12 -0.04 1.49 1.27 1blcA1 ILE 263 HG13 -0.11 -0.09 -0.50 -0.04 1.21 0.46 1blcA1 ILE 263 HG23 -0.08 -0.00 -0.13 -0.04 0.93 0.67 1blcA1 ILE 263 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.59 1blcA1 PHE 264 H -0.35 0.86 0.37 -0.55 8.34 8.67 1blcA1 PHE 264 HA -0.27 0.15 0.98 -0.75 4.62 4.73 1blcA1 PHE 264 HB2 -1.29 -0.03 0.02 -0.04 3.15 1.80 1blcA1 PHE 264 HB3 -0.71 0.04 -0.12 -0.04 3.06 2.23 1blcA1 PHE 264 HD2 -0.29 0.10 -0.21 -0.04 7.28 6.84 1blcA1 PHE 264 HE2 -0.25 -0.05 -0.47 -0.04 7.38 6.57 1blcA1 PHE 264 HZ -0.90 -0.06 -0.25 -0.04 7.32 6.06 1blcA1 THR 265 H 0.01 0.53 0.35 -0.55 8.28 8.62 1blcA1 THR 265 HA 0.15 0.33 1.00 -0.75 4.39 5.11 1blcA1 THR 265 HB 0.05 0.02 0.17 -0.04 4.32 4.52 1blcA1 THR 265 HG23 -0.03 -0.05 -0.26 -0.04 1.22 0.83 1blcA1 ASN 266 H 0.30 0.51 0.41 -0.55 8.53 9.21 1blcA1 ASN 266 HA 0.16 0.25 0.16 -0.75 4.76 4.58 1blcA1 ASN 266 HB2 0.21 0.20 0.27 -0.04 2.88 3.51 1blcA1 ASN 266 HB3 0.11 0.04 0.28 -0.04 2.79 3.17 1blcA1 ASN 266 HD21 -0.36 0.02 -0.07 -0.04 7.03 6.58 1blcA1 ASN 266 HD22 -0.32 -0.07 -0.03 -0.04 7.74 7.29 1blcA1 LYS 267 H 0.26 0.67 0.19 -0.55 8.42 8.99 1blcA1 LYS 267 HA 0.27 0.19 0.95 -0.75 4.32 4.96 1blcA1 LYS 267 HB2 0.13 -0.03 -0.26 -0.04 1.87 1.67 1blcA1 LYS 267 HB3 0.12 -0.06 0.08 -0.04 1.79 1.89 1blcA1 LYS 267 HG2 0.12 -0.04 -0.59 -0.04 1.46 0.91 1blcA1 LYS 267 HG3 0.09 0.01 -0.33 -0.04 1.46 1.19 1blcA1 LYS 267 HD2 0.07 0.10 0.01 -0.04 1.69 1.84 1blcA1 LYS 267 HD3 0.08 -0.00 -0.21 -0.04 1.68 1.51 1blcA1 LYS 267 HE2 0.07 -0.05 -0.08 -0.04 2.99 2.89 1blcA1 LYS 267 HE3 0.06 -0.08 -0.14 -0.04 2.99 2.78 1blcA1 ASP 268 H 0.18 0.22 0.17 -0.55 8.40 8.42 1blcA1 ASP 268 HA 0.22 0.08 0.24 -0.75 4.63 4.42 1blcA1 ASP 268 HB2 0.11 0.02 0.13 -0.04 2.71 2.94 1blcA1 ASP 268 HB3 0.12 -0.01 -0.02 -0.04 2.70 2.75 1blcA1 ASN 269 H 0.09 0.11 -0.01 -0.55 8.53 8.17 1blcA1 ASN 269 HA 0.04 0.16 0.97 -0.75 4.76 5.18 1blcA1 ASN 269 HB2 -0.02 0.01 0.05 -0.04 2.88 2.89 1blcA1 ASN 269 HB3 -0.05 -0.03 0.00 -0.04 2.79 2.67 1blcA1 ASN 269 HD21 0.05 0.06 -0.03 -0.04 7.03 7.06 1blcA1 ASN 269 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1blcA1 LYS 270 H -0.32 0.21 0.21 -0.55 8.42 7.97 1blcA1 LYS 270 HA -1.88 0.05 0.39 -0.75 4.32 2.13 1blcA1 LYS 270 HB2 -0.24 0.05 0.21 -0.04 1.87 1.84 1blcA1 LYS 270 HB3 -0.21 -0.01 0.16 -0.04 1.79 1.68 1blcA1 LYS 270 HG2 -0.24 0.03 -0.04 -0.04 1.46 1.16 1blcA1 LYS 270 HG3 -0.25 0.04 0.11 -0.04 1.46 1.32 1blcA1 LYS 270 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 1blcA1 LYS 270 HD3 -0.07 -0.01 0.04 -0.04 1.68 1.59 1blcA1 LYS 270 HE2 -0.09 0.02 -0.06 -0.04 2.99 2.82 1blcA1 LYS 270 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1blcA1 SER 271 H -0.18 0.05 -0.11 -0.55 8.46 7.67 1blcA1 SER 271 HA -0.11 0.19 0.57 -0.75 4.49 4.38 1blcA1 SER 271 HB2 -0.05 0.04 0.17 -0.04 3.95 4.06 1blcA1 SER 271 HB3 -0.07 -0.02 0.09 -0.04 3.93 3.89 1blcA1 ASP 272 H -0.13 0.63 -0.28 -0.55 8.40 8.08 1blcA1 ASP 272 HA -0.01 0.02 0.41 -0.75 4.63 4.28 1blcA1 ASP 272 HB2 0.00 0.09 -0.03 -0.04 2.71 2.73 1blcA1 ASP 272 HB3 0.03 0.11 -0.22 -0.04 2.70 2.58 1blcA1 LYS 273 H 0.00 0.11 0.20 -0.55 8.42 8.18 1blcA1 LYS 273 HA 0.00 0.17 0.75 -0.75 4.32 4.48 1blcA1 LYS 273 HB2 0.01 -0.06 0.09 -0.04 1.87 1.87 1blcA1 LYS 273 HB3 0.01 0.08 -0.01 -0.04 1.79 1.83 1blcA1 LYS 273 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 1blcA1 LYS 273 HG3 -0.01 0.04 0.03 -0.04 1.46 1.49 1blcA1 LYS 273 HD2 0.00 -0.03 0.03 -0.04 1.69 1.66 1blcA1 LYS 273 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1blcA1 LYS 273 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1blcA1 LYS 273 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 1blcA1 PRO 274 HA 0.03 0.14 0.41 -0.51 4.44 4.51 1blcA1 PRO 274 HB2 -0.00 -0.04 -0.12 -0.04 2.28 2.07 1blcA1 PRO 274 HB3 0.02 0.30 -0.04 -0.04 2.02 2.26 1blcA1 PRO 274 HG2 0.00 -0.04 -0.03 -0.04 2.03 1.92 1blcA1 PRO 274 HG3 0.00 0.08 -0.09 -0.04 2.03 1.98 1blcA1 PRO 274 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1blcA1 PRO 274 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 1blcA1 ASN 275 H -0.01 0.23 0.06 -0.55 8.53 8.27 1blcA1 ASN 275 HA 0.03 0.19 0.88 -0.75 4.76 5.10 1blcA1 ASN 275 HB2 0.13 0.14 0.04 -0.04 2.88 3.15 1blcA1 ASN 275 HB3 0.07 -0.01 0.16 -0.04 2.79 2.97 1blcA1 ASN 275 HD21 0.12 0.01 0.02 -0.04 7.03 7.14 1blcA1 ASN 275 HD22 0.14 0.08 0.02 -0.04 7.74 7.95 1blcA1 ASP 276 H -0.01 0.27 0.06 -0.55 8.40 8.17 1blcA1 ASP 276 HA -0.06 0.07 0.41 -0.75 4.63 4.29 1blcA1 ASP 276 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.77 1blcA1 ASP 276 HB3 -0.03 0.18 -0.06 -0.04 2.70 2.75 1blcA1 LYS 277 H -0.03 0.08 -0.21 -0.55 8.42 7.72 1blcA1 LYS 277 HA -0.04 0.12 0.30 -0.75 4.32 3.95 1blcA1 LYS 277 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 1blcA1 LYS 277 HB3 0.13 0.02 -0.01 -0.04 1.79 1.89 1blcA1 LYS 277 HG2 0.14 0.03 -0.04 -0.04 1.46 1.55 1blcA1 LYS 277 HG3 0.05 -0.05 0.06 -0.04 1.46 1.48 1blcA1 LYS 277 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1blcA1 LYS 277 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 1blcA1 LYS 277 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 1blcA1 LYS 277 HE3 0.00 -0.00 -0.08 -0.04 2.99 2.87 1blcA1 LEU 278 H -0.35 0.33 -0.71 -0.55 8.37 7.09 1blcA1 LEU 278 HA -1.09 0.03 0.35 -0.75 4.35 2.89 1blcA1 LEU 278 HB2 -0.95 -0.03 0.07 -0.04 1.64 0.69 1blcA1 LEU 278 HB3 -0.32 0.27 0.15 -0.04 1.64 1.70 1blcA1 LEU 278 HG -0.19 -0.00 -0.32 -0.04 1.64 1.08 1blcA1 LEU 278 HD13 -0.25 -0.01 -0.11 -0.04 0.93 0.52 1blcA1 LEU 278 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.70 1blcA1 ILE 279 H -0.16 0.33 -0.10 -0.55 8.25 7.78 1blcA1 ILE 279 HA -0.10 0.03 0.44 -0.75 4.18 3.80 1blcA1 ILE 279 HB -0.07 0.09 0.02 -0.04 1.89 1.88 1blcA1 ILE 279 HG12 -0.07 0.03 -0.15 -0.04 1.49 1.26 1blcA1 ILE 279 HG13 -0.09 -0.05 -0.08 -0.04 1.21 0.95 1blcA1 ILE 279 HG23 -0.06 -0.03 -0.17 -0.04 0.93 0.63 1blcA1 ILE 279 HD13 -0.04 0.01 -0.29 -0.04 0.88 0.52 1blcA1 SER 280 H -0.09 0.44 -0.17 -0.55 8.46 8.10 1blcA1 SER 280 HA -0.05 0.07 0.24 -0.75 4.49 3.99 1blcA1 SER 280 HB2 -0.04 0.18 -0.06 -0.04 3.95 3.99 1blcA1 SER 280 HB3 -0.04 0.00 0.03 -0.04 3.93 3.88 1blcA1 GLU 281 H -0.07 0.58 -0.28 -0.55 8.60 8.28 1blcA1 GLU 281 HA -0.02 0.06 0.44 -0.75 4.29 4.01 1blcA1 GLU 281 HB2 0.00 0.13 0.10 -0.04 2.09 2.28 1blcA1 GLU 281 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.92 1blcA1 GLU 281 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.27 1blcA1 GLU 281 HG3 0.06 0.08 -0.01 -0.04 2.34 2.43 1blcA1 THR 282 H -0.09 0.45 -0.25 -0.55 8.28 7.84 1blcA1 THR 282 HA -0.08 0.02 0.41 -0.75 4.39 3.99 1blcA1 THR 282 HB -0.08 0.07 0.07 -0.04 4.32 4.34 1blcA1 THR 282 HG23 -0.07 -0.03 -0.13 -0.04 1.22 0.95 1blcA1 ALA 283 H -0.07 0.56 -0.35 -0.55 8.40 7.99 1blcA1 ALA 283 HA -0.05 -0.05 0.16 -0.75 4.34 3.64 1blcA1 ALA 283 HB3 -0.06 -0.00 -0.04 -0.04 1.41 1.27 1blcA1 LYS 284 H -0.06 0.45 -0.29 -0.55 8.42 7.97 1blcA1 LYS 284 HA -0.09 0.15 0.37 -0.75 4.32 4.00 1blcA1 LYS 284 HB2 -0.05 0.24 0.28 -0.04 1.87 2.30 1blcA1 LYS 284 HB3 -0.05 0.02 0.14 -0.04 1.79 1.86 1blcA1 LYS 284 HG2 -0.07 0.60 0.21 -0.04 1.46 2.16 1blcA1 LYS 284 HG3 -0.04 -0.13 0.04 -0.04 1.46 1.28 1blcA1 LYS 284 HD2 -0.05 0.05 -0.26 -0.04 1.69 1.39 1blcA1 LYS 284 HD3 -0.06 -0.08 -0.01 -0.04 1.68 1.49 1blcA1 LYS 284 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 1blcA1 LYS 284 HE3 -0.03 -0.07 -0.05 -0.04 2.99 2.79 1blcA1 SER 285 H -0.06 0.45 -0.30 -0.55 8.46 8.00 1blcA1 SER 285 HA -0.06 0.03 0.30 -0.75 4.49 4.00 1blcA1 SER 285 HB2 -0.07 0.11 0.08 -0.04 3.95 4.04 1blcA1 SER 285 HB3 -0.08 -0.04 0.16 -0.04 3.93 3.93 1blcA1 VAL 286 H -0.06 0.53 -0.01 -0.55 8.24 8.15 1blcA1 VAL 286 HA -0.09 -0.05 0.37 -0.75 4.13 3.61 1blcA1 VAL 286 HB -0.01 0.14 0.02 -0.04 2.12 2.23 1blcA1 VAL 286 HG13 0.13 -0.03 -0.27 -0.04 0.97 0.76 1blcA1 VAL 286 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.81 1blcA1 MET 287 H 0.00 0.66 -0.28 -0.55 8.47 8.30 1blcA1 MET 287 HA 0.32 -0.04 0.42 -0.75 4.52 4.47 1blcA1 MET 287 HB2 -0.05 0.36 0.05 -0.04 2.15 2.48 1blcA1 MET 287 HB3 -0.07 -0.01 -0.06 -0.04 2.03 1.84 1blcA1 MET 287 HG2 -0.08 -0.00 -0.10 -0.04 2.63 2.40 1blcA1 MET 287 HG3 0.05 -0.07 -0.02 -0.04 2.56 2.48 1blcA1 MET 287 HE3 0.06 -0.01 -0.05 -0.04 2.10 2.06 1blcA1 LYS 288 H -0.03 0.50 -0.49 -0.55 8.42 7.84 1blcA1 LYS 288 HA -0.02 -0.01 0.29 -0.75 4.32 3.83 1blcA1 LYS 288 HB2 -0.07 0.12 0.01 -0.04 1.87 1.89 1blcA1 LYS 288 HB3 -0.05 -0.14 -0.07 -0.04 1.79 1.49 1blcA1 LYS 288 HG2 -0.06 0.16 0.15 -0.04 1.46 1.68 1blcA1 LYS 288 HG3 -0.05 -0.14 0.01 -0.04 1.46 1.24 1blcA1 LYS 288 HD2 -0.03 -0.11 0.04 -0.04 1.69 1.54 1blcA1 LYS 288 HD3 -0.05 0.22 0.04 -0.04 1.68 1.84 1blcA1 LYS 288 HE2 -0.04 0.03 -0.08 -0.04 2.99 2.86 1blcA1 LYS 288 HE3 -0.04 -0.07 -0.02 -0.04 2.99 2.82 1blcA1 GLU 289 H -0.17 0.37 -0.34 -0.55 8.60 7.92 1blcA1 GLU 289 HA -0.19 0.04 0.56 -0.75 4.29 3.95 1blcA1 GLU 289 HB2 -0.88 0.11 -0.08 -0.04 2.09 1.19 1blcA1 GLU 289 HB3 -0.43 -0.09 0.08 -0.04 1.99 1.51 1blcA1 GLU 289 HG2 -0.18 0.09 0.08 -0.04 2.34 2.29 1blcA1 GLU 289 HG3 -0.24 -0.08 0.05 -0.04 2.34 2.04 1blcA1 PHE 290 H 0.02 0.46 -0.58 -0.55 8.34 7.69 1blcA1 PHE 290 HA -0.01 0.14 0.58 -0.75 4.62 4.58 1blcA1 PHE 290 HB2 0.03 0.19 0.05 -0.04 3.15 3.39 1blcA1 PHE 290 HB3 0.01 -0.07 0.02 -0.04 3.06 2.98 1blcA1 PHE 290 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.17 1blcA1 PHE 290 HE2 -0.08 0.00 -0.27 -0.04 7.38 6.99 1blcA1 PHE 290 HZ -0.13 -0.07 -0.38 -0.04 7.32 6.70