============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 26 0.840 10.860 -14.030 -2.955 -99.200 -91.000 PHE 38 1.000 -9.452 -4.476 0.524 -99.200 -91.000 TYR 56 0.840 14.580 -5.213 0.617 -99.200 -91.000 PHE 79 1.000 -1.490 4.209 -3.032 -99.200 -91.000 HIS 96 0.900 12.428 11.500 -9.539 -99.200 -91.000 PHE 101 1.000 2.947 5.591 -4.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sboA12 MET 1 HA -0.02 -0.08 0.24 -0.75 4.52 3.91 1sboA12 MET 1 HB3 -0.01 -0.01 0.05 -0.04 2.03 2.02 1sboA12 MET 1 HG3 -0.01 -0.01 0.09 -0.04 2.56 2.59 1sboA12 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 1sboA12 MET 1 HB2 -0.01 -0.00 -0.02 -0.04 2.15 2.07 1sboA12 MET 1 HG2 -0.01 -0.00 0.03 -0.04 2.63 2.61 1sboA12 ASN 2 H -0.02 0.31 0.18 -0.55 8.53 8.46 1sboA12 ASN 2 HA -0.01 0.12 0.31 -0.75 4.76 4.43 1sboA12 ASN 2 HB3 -0.01 0.16 0.06 -0.04 2.79 2.96 1sboA12 ASN 2 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.94 1sboA12 ASN 2 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 1sboA12 ASN 2 HB2 -0.01 -0.14 0.07 -0.04 2.88 2.75 1sboA12 ASN 3 H -0.01 0.20 -0.03 -0.55 8.53 8.14 1sboA12 ASN 3 HA -0.05 -0.01 0.38 -0.75 4.76 4.32 1sboA12 ASN 3 HB3 -0.02 0.06 0.12 -0.04 2.79 2.90 1sboA12 ASN 3 HD21 -0.01 0.03 0.11 -0.04 7.03 7.12 1sboA12 ASN 3 HD22 -0.07 -0.05 0.05 -0.04 7.74 7.63 1sboA12 ASN 3 HB2 -0.04 0.11 -0.16 -0.04 2.88 2.76 1sboA12 LEU 4 H -0.01 0.02 0.11 -0.55 8.37 7.95 1sboA12 LEU 4 HA 0.01 0.26 0.56 -0.75 4.35 4.43 1sboA12 LEU 4 HB3 0.03 0.08 0.01 -0.04 1.64 1.72 1sboA12 LEU 4 HG 0.05 -0.18 0.05 -0.04 1.64 1.52 1sboA12 LEU 4 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.78 1sboA12 LEU 4 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 1sboA12 LEU 4 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 1sboA12 LYS 5 H 0.00 0.56 0.38 -0.55 8.42 8.81 1sboA12 LYS 5 HA -0.01 0.05 0.33 -0.75 4.32 3.94 1sboA12 LYS 5 HB3 -0.00 0.16 0.02 -0.04 1.79 1.92 1sboA12 LYS 5 HG3 -0.01 -0.02 -0.30 -0.04 1.46 1.08 1sboA12 LYS 5 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.49 1sboA12 LYS 5 HE3 -0.01 0.02 0.07 -0.04 2.99 3.03 1sboA12 LYS 5 HB2 -0.01 0.05 0.23 -0.04 1.87 2.09 1sboA12 LYS 5 HG2 -0.01 -0.13 -0.19 -0.04 1.46 1.09 1sboA12 LYS 5 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.61 1sboA12 LYS 5 HE2 -0.01 0.09 -0.10 -0.04 2.99 2.93 1sboA12 LEU 6 H -0.03 0.28 0.21 -0.55 8.37 8.29 1sboA12 LEU 6 HA -0.04 0.18 0.89 -0.75 4.35 4.62 1sboA12 LEU 6 HB3 -0.12 0.01 -0.02 -0.04 1.64 1.47 1sboA12 LEU 6 HG -0.05 -0.05 -0.18 -0.04 1.64 1.32 1sboA12 LEU 6 HD13 -0.12 0.02 -0.11 -0.04 0.93 0.68 1sboA12 LEU 6 HD23 -0.08 -0.03 -0.17 -0.04 0.89 0.56 1sboA12 LEU 6 HB2 -0.07 0.01 0.05 -0.04 1.64 1.59 1sboA12 ASP 7 H -0.06 0.52 0.27 -0.55 8.40 8.57 1sboA12 ASP 7 HA -0.03 0.20 0.82 -0.75 4.63 4.87 1sboA12 ASP 7 HB3 -0.03 0.03 -0.14 -0.04 2.70 2.52 1sboA12 ASP 7 HB2 -0.03 0.03 0.07 -0.04 2.71 2.73 1sboA12 ILE 8 H -0.09 -0.09 0.21 -0.55 8.25 7.72 1sboA12 ILE 8 HA -0.12 0.01 0.52 -0.75 4.18 3.84 1sboA12 ILE 8 HB -0.09 0.14 -0.15 -0.04 1.89 1.75 1sboA12 ILE 8 HG13 -0.29 -0.16 0.00 -0.04 1.21 0.72 1sboA12 ILE 8 HG23 0.04 0.01 -0.12 -0.04 0.93 0.82 1sboA12 ILE 8 HD13 -0.46 0.04 -0.06 -0.04 0.88 0.36 1sboA12 ILE 8 HG12 -0.68 0.04 0.06 -0.04 1.49 0.87 1sboA12 VAL 9 H -0.00 0.78 0.14 -0.55 8.24 8.61 1sboA12 VAL 9 HA 0.02 0.17 0.71 -0.75 4.13 4.28 1sboA12 VAL 9 HB 0.01 -0.14 0.08 -0.04 2.12 2.02 1sboA12 VAL 9 HG13 0.01 0.00 -0.07 -0.04 0.97 0.88 1sboA12 VAL 9 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.62 1sboA12 GLU 10 H 0.06 0.22 0.06 -0.55 8.60 8.40 1sboA12 GLU 10 HA 0.09 -0.07 0.77 -0.75 4.29 4.33 1sboA12 GLU 10 HB3 0.06 0.11 0.02 -0.04 1.99 2.13 1sboA12 GLU 10 HG3 0.18 -0.04 0.00 -0.04 2.34 2.43 1sboA12 GLU 10 HB2 0.06 0.02 0.16 -0.04 2.09 2.29 1sboA12 GLU 10 HG2 0.20 -0.03 -0.00 -0.04 2.34 2.46 1sboA12 GLN 11 H 0.05 0.46 0.32 -0.55 8.47 8.75 1sboA12 GLN 11 HA 0.02 0.14 0.55 -0.75 4.36 4.32 1sboA12 GLN 11 HB3 0.02 -0.27 0.27 -0.04 2.02 2.01 1sboA12 GLN 11 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 1sboA12 GLN 11 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1sboA12 GLN 11 HE22 0.01 0.05 0.00 -0.04 7.69 7.71 1sboA12 GLN 11 HB2 0.03 0.09 0.16 -0.04 2.15 2.39 1sboA12 GLN 11 HG2 0.02 0.03 0.01 -0.04 2.40 2.41 1sboA12 ASP 12 H 0.01 0.04 0.16 -0.55 8.40 8.07 1sboA12 ASP 12 HA 0.01 0.17 0.61 -0.75 4.63 4.67 1sboA12 ASP 12 HB3 0.01 0.09 -0.01 -0.04 2.70 2.74 1sboA12 ASP 12 HB2 0.01 -0.16 0.21 -0.04 2.71 2.72 1sboA12 ASP 13 H 0.01 -0.03 0.13 -0.55 8.40 7.97 1sboA12 ASP 13 HA 0.00 0.30 0.72 -0.75 4.63 4.90 1sboA12 ASP 13 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 1sboA12 ASP 13 HB2 0.00 -0.04 -0.09 -0.04 2.71 2.54 1sboA12 LYS 14 H 0.02 0.04 0.14 -0.55 8.42 8.06 1sboA12 LYS 14 HA 0.03 -0.00 0.91 -0.75 4.32 4.50 1sboA12 LYS 14 HB3 0.01 0.01 0.02 -0.04 1.79 1.80 1sboA12 LYS 14 HG3 0.02 0.00 -0.07 -0.04 1.46 1.37 1sboA12 LYS 14 HD3 0.01 0.17 -0.02 -0.04 1.68 1.80 1sboA12 LYS 14 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 1sboA12 LYS 14 HB2 0.02 0.16 0.09 -0.04 1.87 2.10 1sboA12 LYS 14 HG2 0.02 -0.16 0.14 -0.04 1.46 1.41 1sboA12 LYS 14 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1sboA12 LYS 14 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1sboA12 ALA 15 H 0.07 0.80 0.05 -0.55 8.40 8.78 1sboA12 ALA 15 HA 0.11 0.04 0.90 -0.75 4.34 4.64 1sboA12 ALA 15 HB3 0.24 0.02 -0.12 -0.04 1.41 1.50 1sboA12 ILE 16 H 0.06 0.67 0.17 -0.55 8.25 8.61 1sboA12 ILE 16 HA 0.03 0.12 0.78 -0.75 4.18 4.36 1sboA12 ILE 16 HB 0.02 0.20 0.24 -0.04 1.89 2.30 1sboA12 ILE 16 HG13 0.02 0.04 -0.08 -0.04 1.21 1.15 1sboA12 ILE 16 HG23 0.00 -0.05 -0.13 -0.04 0.93 0.71 1sboA12 ILE 16 HD13 0.02 0.00 -0.06 -0.04 0.88 0.81 1sboA12 ILE 16 HG12 0.01 -0.12 -0.06 -0.04 1.49 1.28 1sboA12 VAL 17 H 0.01 0.88 0.27 -0.55 8.24 8.85 1sboA12 VAL 17 HA -0.16 -0.00 0.84 -0.75 4.13 4.06 1sboA12 VAL 17 HB -0.02 0.04 0.10 -0.04 2.12 2.20 1sboA12 VAL 17 HG13 -0.23 -0.01 -0.04 -0.04 0.97 0.65 1sboA12 VAL 17 HG23 -0.16 0.06 -0.20 -0.04 0.95 0.60 1sboA12 ARG 18 H -0.06 0.10 -0.00 -0.55 8.46 7.94 1sboA12 ARG 18 HA -0.01 0.01 0.72 -0.75 4.34 4.30 1sboA12 ARG 18 HB3 -0.01 0.12 0.02 -0.04 1.80 1.88 1sboA12 ARG 18 HG3 -0.01 -0.01 -0.09 -0.04 1.67 1.52 1sboA12 ARG 18 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.16 1sboA12 ARG 18 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.87 1sboA12 ARG 18 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.53 1sboA12 ARG 18 HD2 -0.01 0.07 -0.09 -0.04 3.22 3.16 1sboA12 VAL 19 H -0.00 0.37 0.40 -0.55 8.24 8.46 1sboA12 VAL 19 HA -0.02 0.18 0.91 -0.75 4.13 4.45 1sboA12 VAL 19 HB 0.01 0.19 0.29 -0.04 2.12 2.57 1sboA12 VAL 19 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1sboA12 VAL 19 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 1sboA12 GLN 20 H -0.01 0.77 0.32 -0.55 8.47 9.01 1sboA12 GLN 20 HA 0.00 0.05 0.72 -0.75 4.36 4.38 1sboA12 GLN 20 HB3 -0.00 0.00 -0.13 -0.04 2.02 1.85 1sboA12 GLN 20 HG3 -0.01 -0.01 -0.39 -0.04 2.39 1.94 1sboA12 GLN 20 HE21 -0.01 0.01 -0.18 -0.04 6.97 6.75 1sboA12 GLN 20 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.60 1sboA12 GLN 20 HB2 -0.00 -0.03 -0.04 -0.04 2.15 2.03 1sboA12 GLN 20 HG2 -0.00 0.07 -0.20 -0.04 2.40 2.22 1sboA12 GLY 21 H 0.01 0.15 0.02 -0.55 8.43 8.07 1sboA12 GLY 21 HA2 0.02 0.03 0.41 -0.51 4.01 3.96 1sboA12 GLY 21 HA3 0.02 0.09 0.80 -0.51 4.01 4.41 1sboA12 ASP 22 H 0.05 0.11 0.19 -0.55 8.40 8.20 1sboA12 ASP 22 HA 0.07 0.06 0.84 -0.75 4.63 4.84 1sboA12 ASP 22 HB3 0.17 -0.21 0.24 -0.04 2.70 2.87 1sboA12 ASP 22 HB2 0.29 0.07 -0.03 -0.04 2.71 2.99 1sboA12 ILE 23 H 0.03 0.49 0.27 -0.55 8.25 8.49 1sboA12 ILE 23 HA 0.05 0.14 0.68 -0.75 4.18 4.31 1sboA12 ILE 23 HB 0.02 0.12 0.00 -0.04 1.89 1.99 1sboA12 ILE 23 HG13 0.02 0.04 0.01 -0.04 1.21 1.24 1sboA12 ILE 23 HG23 -0.05 0.03 0.14 -0.04 0.93 1.01 1sboA12 ILE 23 HD13 0.02 0.04 -0.11 -0.04 0.88 0.79 1sboA12 ILE 23 HG12 0.00 -0.17 -0.08 -0.04 1.49 1.20 1sboA12 ASP 24 H 0.07 0.28 0.17 -0.55 8.40 8.37 1sboA12 ASP 24 HA 0.04 -0.05 0.60 -0.75 4.63 4.47 1sboA12 ASP 24 HB3 0.30 0.19 -0.07 -0.04 2.70 3.09 1sboA12 ASP 24 HB2 0.23 -0.11 0.16 -0.04 2.71 2.95 1sboA12 ALA 25 H 0.04 0.24 0.14 -0.55 8.40 8.27 1sboA12 ALA 25 HA -0.04 0.11 0.40 -0.75 4.34 4.05 1sboA12 ALA 25 HB3 -0.15 0.06 0.09 -0.04 1.41 1.37 1sboA12 TYR 26 H 0.08 0.01 -0.38 -0.55 8.29 7.45 1sboA12 TYR 26 HA 0.01 0.17 0.42 -0.75 4.56 4.41 1sboA12 TYR 26 HB3 0.02 0.14 0.03 -0.04 2.98 3.12 1sboA12 TYR 26 HD2 0.03 -0.03 0.00 -0.04 7.15 7.11 1sboA12 TYR 26 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 1sboA12 TYR 26 HB2 0.03 -0.07 -0.02 -0.04 3.06 2.95 1sboA12 ASN 27 H 0.10 0.22 -0.30 -0.55 8.53 8.00 1sboA12 ASN 27 HA 0.05 0.11 0.90 -0.75 4.76 5.07 1sboA12 ASN 27 HB3 0.07 0.19 -0.01 -0.04 2.79 3.00 1sboA12 ASN 27 HD21 0.12 0.13 -0.04 -0.04 7.03 7.20 1sboA12 ASN 27 HD22 0.12 -0.12 0.06 -0.04 7.74 7.76 1sboA12 ASN 27 HB2 0.04 -0.12 0.19 -0.04 2.88 2.94 1sboA12 SER 28 H 0.02 0.24 -0.01 -0.55 8.46 8.17 1sboA12 SER 28 HA 0.00 0.09 0.41 -0.75 4.49 4.24 1sboA12 SER 28 HB3 -0.01 -0.18 -0.07 -0.04 3.93 3.63 1sboA12 SER 28 HB2 -0.01 0.09 0.06 -0.04 3.95 4.04 1sboA12 SER 29 H 0.01 -0.13 -0.69 -0.55 8.46 7.11 1sboA12 SER 29 HA 0.00 0.18 0.26 -0.75 4.49 4.18 1sboA12 SER 29 HB3 -0.00 0.10 0.11 -0.04 3.93 4.10 1sboA12 SER 29 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1sboA12 GLU 30 H 0.03 0.12 0.07 -0.55 8.60 8.26 1sboA12 GLU 30 HA 0.02 0.11 0.35 -0.75 4.29 4.01 1sboA12 GLU 30 HB3 0.04 -0.14 0.24 -0.04 1.99 2.08 1sboA12 GLU 30 HG3 0.02 -0.03 0.05 -0.04 2.34 2.33 1sboA12 GLU 30 HB2 0.05 0.19 0.28 -0.04 2.09 2.56 1sboA12 GLU 30 HG2 0.02 0.05 -0.02 -0.04 2.34 2.35 1sboA12 LEU 31 H 0.02 0.18 0.13 -0.55 8.37 8.16 1sboA12 LEU 31 HA -0.00 0.04 0.27 -0.75 4.35 3.90 1sboA12 LEU 31 HB3 0.01 0.11 0.01 -0.04 1.64 1.72 1sboA12 LEU 31 HG -0.01 0.09 -0.25 -0.04 1.64 1.43 1sboA12 LEU 31 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1sboA12 LEU 31 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 1sboA12 LEU 31 HB2 0.01 -0.08 0.07 -0.04 1.64 1.60 1sboA12 LYS 32 H 0.00 0.18 -0.55 -0.55 8.42 7.49 1sboA12 LYS 32 HA -0.02 0.09 0.33 -0.75 4.32 3.97 1sboA12 LYS 32 HB3 -0.00 0.07 0.02 -0.04 1.79 1.84 1sboA12 LYS 32 HG3 -0.03 0.03 0.06 -0.04 1.46 1.48 1sboA12 LYS 32 HD3 -0.02 -0.01 0.07 -0.04 1.68 1.69 1sboA12 LYS 32 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 1sboA12 LYS 32 HB2 -0.01 0.00 -0.11 -0.04 1.87 1.72 1sboA12 LYS 32 HG2 -0.02 -0.04 -0.04 -0.04 1.46 1.33 1sboA12 LYS 32 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 1sboA12 LYS 32 HE2 -0.01 0.08 0.17 -0.04 2.99 3.20 1sboA12 GLU 33 H 0.01 0.74 -0.07 -0.55 8.60 8.73 1sboA12 GLU 33 HA 0.01 0.02 0.55 -0.75 4.29 4.12 1sboA12 GLU 33 HB3 0.02 -0.02 0.04 -0.04 1.99 1.98 1sboA12 GLU 33 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1sboA12 GLU 33 HB2 0.01 0.16 0.17 -0.04 2.09 2.39 1sboA12 GLU 33 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 1sboA12 GLN 34 H 0.01 0.61 -0.00 -0.55 8.47 8.54 1sboA12 GLN 34 HA 0.03 0.02 0.30 -0.75 4.36 3.95 1sboA12 GLN 34 HB3 -0.03 -0.06 0.06 -0.04 2.02 1.95 1sboA12 GLN 34 HG3 -0.00 -0.11 -0.17 -0.04 2.39 2.07 1sboA12 GLN 34 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1sboA12 GLN 34 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1sboA12 GLN 34 HB2 -0.01 0.03 0.04 -0.04 2.15 2.16 1sboA12 GLN 34 HG2 0.01 0.06 0.08 -0.04 2.40 2.51 1sboA12 LEU 35 H 0.03 0.20 -0.88 -0.55 8.37 7.17 1sboA12 LEU 35 HA 0.14 0.08 0.85 -0.75 4.35 4.67 1sboA12 LEU 35 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 1sboA12 LEU 35 HG -0.01 0.03 -0.13 -0.04 1.64 1.48 1sboA12 LEU 35 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1sboA12 LEU 35 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1sboA12 LEU 35 HB2 0.00 0.14 0.13 -0.04 1.64 1.88 1sboA12 ARG 36 H 0.03 0.70 0.25 -0.55 8.46 8.89 1sboA12 ARG 36 HA 0.02 0.08 0.40 -0.75 4.34 4.08 1sboA12 ARG 36 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.88 1sboA12 ARG 36 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 1sboA12 ARG 36 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1sboA12 ARG 36 HB2 -0.00 0.01 0.09 -0.04 1.90 1.96 1sboA12 ARG 36 HG2 0.01 0.10 0.11 -0.04 1.67 1.84 1sboA12 ARG 36 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1sboA12 ASN 37 H 0.05 0.50 -0.12 -0.55 8.53 8.42 1sboA12 ASN 37 HA 0.02 0.07 0.46 -0.75 4.76 4.56 1sboA12 ASN 37 HB3 0.06 0.08 0.05 -0.04 2.79 2.95 1sboA12 ASN 37 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 1sboA12 ASN 37 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.68 1sboA12 ASN 37 HB2 0.03 -0.04 0.08 -0.04 2.88 2.91 1sboA12 PHE 38 H 0.19 0.11 -0.49 -0.55 8.34 7.60 1sboA12 PHE 38 HA 0.00 0.00 0.34 -0.75 4.62 4.21 1sboA12 PHE 38 HB3 -0.00 0.10 0.21 -0.04 3.06 3.32 1sboA12 PHE 38 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 1sboA12 PHE 38 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 1sboA12 PHE 38 HZ 0.01 -0.08 -0.16 -0.04 7.32 7.05 1sboA12 PHE 38 HB2 0.00 0.02 0.11 -0.04 3.15 3.24 1sboA12 ILE 39 H 0.15 0.84 0.01 -0.55 8.25 8.71 1sboA12 ILE 39 HA -0.20 -0.01 0.37 -0.75 4.18 3.58 1sboA12 ILE 39 HB 0.03 0.06 0.08 -0.04 1.89 2.02 1sboA12 ILE 39 HG13 0.21 -0.10 0.02 -0.04 1.21 1.30 1sboA12 ILE 39 HG23 -0.02 -0.00 -0.23 -0.04 0.93 0.63 1sboA12 ILE 39 HD13 0.04 -0.04 -0.16 -0.04 0.88 0.68 1sboA12 ILE 39 HG12 0.05 0.03 0.01 -0.04 1.49 1.54 1sboA12 SER 40 H -0.05 0.17 -0.74 -0.55 8.46 7.30 1sboA12 SER 40 HA -0.06 0.11 0.63 -0.75 4.49 4.42 1sboA12 SER 40 HB3 -0.03 -0.00 0.13 -0.04 3.93 3.99 1sboA12 SER 40 HB2 -0.02 0.11 0.15 -0.04 3.95 4.15 1sboA12 THR 41 H -0.09 0.31 0.08 -0.55 8.28 8.02 1sboA12 THR 41 HA -0.07 -0.03 0.41 -0.75 4.39 3.93 1sboA12 THR 41 HB -0.18 0.10 0.19 -0.04 4.32 4.38 1sboA12 THR 41 HG23 -0.03 -0.05 -0.05 -0.04 1.22 1.06 1sboA12 THR 42 H -0.45 0.68 -0.12 -0.55 8.28 7.84 1sboA12 THR 42 HA -0.38 -0.20 -0.00 -0.75 4.39 3.05 1sboA12 THR 42 HB -1.42 0.11 -0.10 -0.04 4.32 2.87 1sboA12 THR 42 HG23 -0.24 0.13 0.01 -0.04 1.22 1.07 1sboA12 SER 43 H -0.12 -0.00 0.12 -0.55 8.46 7.91 1sboA12 SER 43 HA -0.06 0.17 0.58 -0.75 4.49 4.43 1sboA12 SER 43 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.87 1sboA12 SER 43 HB2 -0.04 -0.10 0.13 -0.04 3.95 3.90 1sboA12 LYS 44 H -0.07 -0.09 -0.33 -0.55 8.42 7.38 1sboA12 LYS 44 HA -0.01 0.15 0.53 -0.75 4.32 4.23 1sboA12 LYS 44 HB3 0.02 -0.15 -0.66 -0.04 1.79 0.97 1sboA12 LYS 44 HG3 0.02 -0.17 -0.77 -0.04 1.46 0.50 1sboA12 LYS 44 HD3 -0.00 -0.15 -0.28 -0.04 1.68 1.21 1sboA12 LYS 44 HE3 0.01 0.20 -0.48 -0.04 2.99 2.69 1sboA12 LYS 44 HB2 0.02 -0.06 -0.29 -0.04 1.87 1.50 1sboA12 LYS 44 HG2 0.04 -0.06 -0.48 -0.04 1.46 0.92 1sboA12 LYS 44 HD2 -0.00 0.18 -0.46 -0.04 1.69 1.37 1sboA12 LYS 44 HE2 0.03 -0.21 -0.30 -0.04 2.99 2.47 1sboA12 LYS 45 H 0.00 0.49 0.24 -0.55 8.42 8.60 1sboA12 LYS 45 HA -0.00 0.30 0.91 -0.75 4.32 4.77 1sboA12 LYS 45 HB3 0.00 -0.08 0.07 -0.04 1.79 1.74 1sboA12 LYS 45 HG3 -0.01 0.00 -0.17 -0.04 1.46 1.23 1sboA12 LYS 45 HD3 -0.01 0.11 0.02 -0.04 1.68 1.77 1sboA12 LYS 45 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.91 1sboA12 LYS 45 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 1sboA12 LYS 45 HG2 -0.01 0.16 -0.02 -0.04 1.46 1.55 1sboA12 LYS 45 HD2 -0.00 0.01 0.09 -0.04 1.69 1.75 1sboA12 LYS 45 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.89 1sboA12 LYS 46 H 0.02 0.23 0.26 -0.55 8.42 8.38 1sboA12 LYS 46 HA 0.02 0.14 0.64 -0.75 4.32 4.37 1sboA12 LYS 46 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1sboA12 LYS 46 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.36 1sboA12 LYS 46 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 1sboA12 LYS 46 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 1sboA12 LYS 46 HB2 0.01 -0.02 0.15 -0.04 1.87 1.98 1sboA12 LYS 46 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.35 1sboA12 LYS 46 HD2 0.00 0.05 -0.12 -0.04 1.69 1.57 1sboA12 LYS 46 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1sboA12 ILE 47 H 0.07 0.40 -0.10 -0.55 8.25 8.08 1sboA12 ILE 47 HA 0.14 0.21 0.76 -0.75 4.18 4.54 1sboA12 ILE 47 HB 0.18 0.07 0.25 -0.04 1.89 2.35 1sboA12 ILE 47 HG13 0.11 0.01 -0.00 -0.04 1.21 1.28 1sboA12 ILE 47 HG23 0.26 -0.03 -0.07 -0.04 0.93 1.05 1sboA12 ILE 47 HD13 0.09 -0.02 -0.39 -0.04 0.88 0.51 1sboA12 ILE 47 HG12 0.08 0.24 0.04 -0.04 1.49 1.81 1sboA12 VAL 48 H 0.07 0.60 0.25 -0.55 8.24 8.60 1sboA12 VAL 48 HA -0.01 0.17 0.81 -0.75 4.13 4.35 1sboA12 VAL 48 HB 0.02 -0.12 0.06 -0.04 2.12 2.03 1sboA12 VAL 48 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 1sboA12 VAL 48 HG23 0.00 0.10 -0.21 -0.04 0.95 0.80 1sboA12 LEU 49 H 0.03 0.68 0.32 -0.55 8.37 8.85 1sboA12 LEU 49 HA 0.04 0.37 0.93 -0.75 4.35 4.93 1sboA12 LEU 49 HB3 0.10 -0.09 0.01 -0.04 1.64 1.62 1sboA12 LEU 49 HG 0.18 -0.03 -0.01 -0.04 1.64 1.74 1sboA12 LEU 49 HD13 0.03 0.04 0.05 -0.04 0.93 1.00 1sboA12 LEU 49 HD23 0.20 0.03 -0.16 -0.04 0.89 0.92 1sboA12 LEU 49 HB2 0.15 0.16 0.30 -0.04 1.64 2.21 1sboA12 ASP 50 H 0.02 0.44 0.26 -0.55 8.40 8.57 1sboA12 ASP 50 HA 0.01 0.08 0.56 -0.75 4.63 4.53 1sboA12 ASP 50 HB3 0.00 -0.07 0.23 -0.04 2.70 2.82 1sboA12 ASP 50 HB2 0.00 0.02 -0.02 -0.04 2.71 2.67 1sboA12 LEU 51 H 0.02 0.76 0.09 -0.55 8.37 8.70 1sboA12 LEU 51 HA 0.02 0.14 0.79 -0.75 4.35 4.55 1sboA12 LEU 51 HB3 0.03 -0.03 0.14 -0.04 1.64 1.73 1sboA12 LEU 51 HG 0.06 -0.01 -0.09 -0.04 1.64 1.56 1sboA12 LEU 51 HD13 0.05 0.05 -0.19 -0.04 0.93 0.80 1sboA12 LEU 51 HD23 0.06 -0.01 -0.27 -0.04 0.89 0.63 1sboA12 LEU 51 HB2 0.03 0.07 -0.03 -0.04 1.64 1.66 1sboA12 SER 52 H 0.01 0.06 -0.12 -0.55 8.46 7.86 1sboA12 SER 52 HA 0.01 0.24 0.50 -0.75 4.49 4.49 1sboA12 SER 52 HB3 0.01 0.03 -0.03 -0.04 3.93 3.90 1sboA12 SER 52 HB2 0.01 -0.09 0.13 -0.04 3.95 3.96 1sboA12 SER 53 H 0.01 0.12 -0.26 -0.55 8.46 7.79 1sboA12 SER 53 HA 0.01 0.14 0.48 -0.75 4.49 4.36 1sboA12 SER 53 HB3 0.01 -0.27 0.16 -0.04 3.93 3.79 1sboA12 SER 53 HB2 0.01 0.15 -0.04 -0.04 3.95 4.03 1sboA12 VAL 54 H 0.02 0.26 -0.66 -0.55 8.24 7.31 1sboA12 VAL 54 HA 0.03 0.15 0.35 -0.75 4.13 3.92 1sboA12 VAL 54 HB 0.02 0.12 0.22 -0.04 2.12 2.43 1sboA12 VAL 54 HG13 0.00 -0.06 0.06 -0.04 0.97 0.93 1sboA12 VAL 54 HG23 0.02 0.02 -0.03 -0.04 0.95 0.91 1sboA12 SER 55 H 0.05 0.29 0.15 -0.55 8.46 8.40 1sboA12 SER 55 HA 0.04 0.09 0.43 -0.75 4.49 4.29 1sboA12 SER 55 HB3 0.06 -0.00 0.04 -0.04 3.93 3.99 1sboA12 SER 55 HB2 0.06 -0.04 0.16 -0.04 3.95 4.08 1sboA12 TYR 56 H 0.12 0.13 -0.07 -0.55 8.29 7.92 1sboA12 TYR 56 HA 0.01 0.18 0.61 -0.75 4.56 4.61 1sboA12 TYR 56 HB3 0.01 -0.09 -0.04 -0.04 2.98 2.83 1sboA12 TYR 56 HD2 0.02 0.01 -0.10 -0.04 7.15 7.04 1sboA12 TYR 56 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1sboA12 TYR 56 HB2 0.01 0.14 -0.10 -0.04 3.06 3.06 1sboA12 MET 57 H -1.08 0.33 0.11 -0.55 8.47 7.28 1sboA12 MET 57 HA -0.34 0.26 0.80 -0.75 4.52 4.48 1sboA12 MET 57 HB3 -0.22 0.03 0.04 -0.04 2.03 1.85 1sboA12 MET 57 HG3 -0.09 -0.03 -0.05 -0.04 2.56 2.36 1sboA12 MET 57 HE3 -0.01 -0.01 -0.20 -0.04 2.10 1.83 1sboA12 MET 57 HB2 -0.15 0.06 -0.14 -0.04 2.15 1.88 1sboA12 MET 57 HG2 -0.16 0.13 -0.16 -0.04 2.63 2.40 1sboA12 ASP 58 H -0.27 0.39 0.27 -0.55 8.40 8.25 1sboA12 ASP 58 HA -0.13 0.28 0.87 -0.75 4.63 4.89 1sboA12 ASP 58 HB3 0.01 -0.25 0.15 -0.04 2.70 2.56 1sboA12 ASP 58 HB2 0.15 0.11 0.22 -0.04 2.71 3.15 1sboA12 SER 59 H -0.02 0.25 0.16 -0.55 8.46 8.30 1sboA12 SER 59 HA -0.05 0.12 0.33 -0.75 4.49 4.14 1sboA12 SER 59 HB3 -0.03 0.10 0.11 -0.04 3.93 4.08 1sboA12 SER 59 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 1sboA12 ALA 60 H -0.03 -0.11 -0.88 -0.55 8.40 6.83 1sboA12 ALA 60 HA -0.01 0.26 0.68 -0.75 4.34 4.52 1sboA12 ALA 60 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.29 1sboA12 GLY 61 H -0.03 0.25 -0.10 -0.55 8.43 8.00 1sboA12 GLY 61 HA2 0.00 0.08 0.26 -0.51 4.01 3.85 1sboA12 GLY 61 HA3 -0.03 0.05 0.17 -0.51 4.01 3.69 1sboA12 LEU 62 H -0.03 0.25 -0.20 -0.55 8.37 7.84 1sboA12 LEU 62 HA 0.05 0.09 0.33 -0.75 4.35 4.07 1sboA12 LEU 62 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 1sboA12 LEU 62 HG -0.03 -0.01 -0.09 -0.04 1.64 1.47 1sboA12 LEU 62 HD13 -0.04 0.02 -0.21 -0.04 0.93 0.66 1sboA12 LEU 62 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 1sboA12 LEU 62 HB2 -0.07 0.05 -0.01 -0.04 1.64 1.57 1sboA12 GLY 63 H -0.00 0.10 -0.52 -0.55 8.43 7.46 1sboA12 GLY 63 HA2 0.03 0.06 0.32 -0.51 4.01 3.91 1sboA12 GLY 63 HA3 0.00 0.11 0.28 -0.51 4.01 3.90 1sboA12 THR 64 H 0.02 0.26 -0.90 -0.55 8.28 7.11 1sboA12 THR 64 HA -0.02 0.15 0.66 -0.75 4.39 4.43 1sboA12 THR 64 HB 0.00 0.04 0.10 -0.04 4.32 4.42 1sboA12 THR 64 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1sboA12 LEU 65 H 0.05 0.29 -0.12 -0.55 8.37 8.04 1sboA12 LEU 65 HA -0.20 0.17 0.79 -0.75 4.35 4.35 1sboA12 LEU 65 HB3 0.08 0.02 -0.01 -0.04 1.64 1.68 1sboA12 LEU 65 HG 0.02 0.02 -0.43 -0.04 1.64 1.21 1sboA12 LEU 65 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.86 1sboA12 LEU 65 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 1sboA12 LEU 65 HB2 0.23 0.03 0.09 -0.04 1.64 1.96 1sboA12 VAL 66 H 0.19 0.50 0.18 -0.55 8.24 8.56 1sboA12 VAL 66 HA 0.09 0.13 0.43 -0.75 4.13 4.03 1sboA12 VAL 66 HB 0.32 0.03 0.09 -0.04 2.12 2.51 1sboA12 VAL 66 HG13 0.06 -0.02 0.02 -0.04 0.97 0.99 1sboA12 VAL 66 HG23 0.19 0.02 -0.02 -0.04 0.95 1.11 1sboA12 VAL 67 H -0.02 0.17 -0.33 -0.55 8.24 7.51 1sboA12 VAL 67 HA -0.04 0.07 0.33 -0.75 4.13 3.74 1sboA12 VAL 67 HB -0.02 0.14 0.10 -0.04 2.12 2.30 1sboA12 VAL 67 HG13 -0.05 -0.04 -0.20 -0.04 0.97 0.64 1sboA12 VAL 67 HG23 -0.03 -0.00 0.03 -0.04 0.95 0.90 1sboA12 ILE 68 H -0.23 0.20 -0.71 -0.55 8.25 6.97 1sboA12 ILE 68 HA -0.14 0.01 0.36 -0.75 4.18 3.66 1sboA12 ILE 68 HB -0.49 0.14 0.07 -0.04 1.89 1.58 1sboA12 ILE 68 HG13 -0.14 0.02 0.08 -0.04 1.21 1.13 1sboA12 ILE 68 HG23 -0.20 -0.00 -0.05 -0.04 0.93 0.64 1sboA12 ILE 68 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.76 1sboA12 ILE 68 HG12 -0.13 -0.02 -0.08 -0.04 1.49 1.22 1sboA12 LEU 69 H -0.34 0.33 -0.39 -0.55 8.37 7.43 1sboA12 LEU 69 HA -0.14 0.04 0.43 -0.75 4.35 3.93 1sboA12 LEU 69 HB3 -0.09 0.06 0.16 -0.04 1.64 1.72 1sboA12 LEU 69 HG -0.01 -0.02 -0.18 -0.04 1.64 1.39 1sboA12 LEU 69 HD13 0.06 0.01 0.06 -0.04 0.93 1.02 1sboA12 LEU 69 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 1sboA12 LEU 69 HB2 -0.19 0.01 0.16 -0.04 1.64 1.58 1sboA12 LYS 70 H -0.08 0.20 -0.21 -0.55 8.42 7.77 1sboA12 LYS 70 HA -0.03 0.06 0.46 -0.75 4.32 4.06 1sboA12 LYS 70 HB3 -0.04 0.14 0.17 -0.04 1.79 2.02 1sboA12 LYS 70 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.35 1sboA12 LYS 70 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1sboA12 LYS 70 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1sboA12 LYS 70 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.89 1sboA12 LYS 70 HG2 -0.02 0.00 -0.17 -0.04 1.46 1.23 1sboA12 LYS 70 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1sboA12 LYS 70 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1sboA12 ASP 71 H -0.06 0.30 -0.00 -0.55 8.40 8.09 1sboA12 ASP 71 HA -0.03 -0.00 0.30 -0.75 4.63 4.15 1sboA12 ASP 71 HB3 -0.03 0.04 -0.02 -0.04 2.70 2.65 1sboA12 ASP 71 HB2 -0.06 -0.02 0.13 -0.04 2.71 2.72 1sboA12 ALA 72 H -0.06 0.59 -0.37 -0.55 8.40 8.02 1sboA12 ALA 72 HA -0.01 0.02 0.49 -0.75 4.34 4.08 1sboA12 ALA 72 HB3 0.01 0.03 -0.02 -0.04 1.41 1.40 1sboA12 LYS 73 H -0.01 0.56 0.10 -0.55 8.42 8.52 1sboA12 LYS 73 HA 0.00 0.02 0.40 -0.75 4.32 3.99 1sboA12 LYS 73 HB3 -0.01 0.07 0.24 -0.04 1.79 2.06 1sboA12 LYS 73 HG3 0.00 -0.05 0.03 -0.04 1.46 1.41 1sboA12 LYS 73 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 1sboA12 LYS 73 HE3 -0.00 0.07 -0.23 -0.04 2.99 2.79 1sboA12 LYS 73 HB2 0.00 0.02 0.17 -0.04 1.87 2.02 1sboA12 LYS 73 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 1sboA12 LYS 73 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.56 1sboA12 LYS 73 HE2 -0.00 -0.06 -0.06 -0.04 2.99 2.82 1sboA12 ILE 74 H -0.02 0.63 -0.29 -0.55 8.25 8.03 1sboA12 ILE 74 HA -0.01 -0.03 0.47 -0.75 4.18 3.86 1sboA12 ILE 74 HB -0.02 0.22 0.10 -0.04 1.89 2.15 1sboA12 ILE 74 HG13 -0.02 0.14 -0.30 -0.04 1.21 0.99 1sboA12 ILE 74 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1sboA12 ILE 74 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.72 1sboA12 ILE 74 HG12 -0.01 -0.05 -0.04 -0.04 1.49 1.35 1sboA12 ASN 75 H -0.02 0.44 -0.13 -0.55 8.53 8.28 1sboA12 ASN 75 HA -0.02 0.07 0.72 -0.75 4.76 4.79 1sboA12 ASN 75 HB3 -0.03 0.05 0.13 -0.04 2.79 2.90 1sboA12 ASN 75 HD21 -0.07 0.47 0.28 -0.04 7.03 7.68 1sboA12 ASN 75 HD22 -0.05 -0.02 0.14 -0.04 7.74 7.77 1sboA12 ASN 75 HB2 -0.03 -0.08 0.06 -0.04 2.88 2.79 1sboA12 GLY 76 H -0.01 0.18 -0.53 -0.55 8.43 7.52 1sboA12 GLY 76 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.79 1sboA12 GLY 76 HA3 -0.01 -0.03 0.27 -0.51 4.01 3.73 1sboA12 LYS 77 H -0.00 0.56 -0.19 -0.55 8.42 8.23 1sboA12 LYS 77 HA 0.00 0.06 0.77 -0.75 4.32 4.40 1sboA12 LYS 77 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 1sboA12 LYS 77 HG3 -0.04 -0.05 0.08 -0.04 1.46 1.42 1sboA12 LYS 77 HD3 -0.03 -0.04 -0.16 -0.04 1.68 1.41 1sboA12 LYS 77 HE3 -0.09 0.26 0.11 -0.04 2.99 3.23 1sboA12 LYS 77 HB2 0.02 -0.12 0.04 -0.04 1.87 1.77 1sboA12 LYS 77 HG2 -0.02 -0.00 -0.10 -0.04 1.46 1.29 1sboA12 LYS 77 HD2 -0.04 0.10 0.11 -0.04 1.69 1.82 1sboA12 LYS 77 HE2 -0.06 0.01 0.12 -0.04 2.99 3.02 1sboA12 GLU 78 H 0.03 0.53 0.30 -0.55 8.60 8.91 1sboA12 GLU 78 HA 0.04 0.17 0.72 -0.75 4.29 4.47 1sboA12 GLU 78 HB3 0.01 -0.13 0.04 -0.04 1.99 1.87 1sboA12 GLU 78 HG3 -0.01 -0.10 0.12 -0.04 2.34 2.30 1sboA12 GLU 78 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1sboA12 GLU 78 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1sboA12 PHE 79 H 0.02 0.24 0.16 -0.55 8.34 8.20 1sboA12 PHE 79 HA -0.03 0.30 0.74 -0.75 4.62 4.88 1sboA12 PHE 79 HB3 -0.10 -0.01 -0.07 -0.04 3.06 2.84 1sboA12 PHE 79 HD2 -0.18 0.05 0.01 -0.04 7.28 7.12 1sboA12 PHE 79 HE2 -0.86 -0.03 -0.10 -0.04 7.38 6.36 1sboA12 PHE 79 HZ -0.27 -0.10 -0.15 -0.04 7.32 6.77 1sboA12 PHE 79 HB2 -0.07 0.13 -0.06 -0.04 3.15 3.12 1sboA12 ILE 80 H -0.30 0.60 0.39 -0.55 8.25 8.39 1sboA12 ILE 80 HA -0.59 0.12 0.71 -0.75 4.18 3.67 1sboA12 ILE 80 HB -0.13 -0.06 -0.08 -0.04 1.89 1.58 1sboA12 ILE 80 HG13 -0.16 -0.05 -0.69 -0.04 1.21 0.27 1sboA12 ILE 80 HG23 -0.10 -0.03 -0.25 -0.04 0.93 0.51 1sboA12 ILE 80 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.63 1sboA12 ILE 80 HG12 -0.15 0.06 -0.07 -0.04 1.49 1.29 1sboA12 LEU 81 H -0.18 0.54 0.22 -0.55 8.37 8.41 1sboA12 LEU 81 HA 0.01 0.09 0.88 -0.75 4.35 4.57 1sboA12 LEU 81 HB3 0.08 -0.05 -0.02 -0.04 1.64 1.60 1sboA12 LEU 81 HG 0.14 0.03 -0.11 -0.04 1.64 1.66 1sboA12 LEU 81 HD13 0.34 -0.01 -0.10 -0.04 0.93 1.12 1sboA12 LEU 81 HD23 0.37 0.00 -0.07 -0.04 0.89 1.15 1sboA12 LEU 81 HB2 0.04 0.06 0.20 -0.04 1.64 1.90 1sboA12 SER 82 H 0.01 0.72 0.25 -0.55 8.46 8.90 1sboA12 SER 82 HA -0.00 0.30 0.71 -0.75 4.49 4.75 1sboA12 SER 82 HB3 -0.01 0.05 -0.45 -0.04 3.93 3.48 1sboA12 SER 82 HB2 -0.00 -0.18 -0.64 -0.04 3.95 3.09 1sboA12 SER 83 H 0.00 0.45 0.03 -0.55 8.46 8.40 1sboA12 SER 83 HA 0.00 0.18 0.41 -0.75 4.49 4.33 1sboA12 SER 83 HB3 0.01 0.04 0.20 -0.04 3.93 4.13 1sboA12 SER 83 HB2 0.01 -0.21 -0.02 -0.04 3.95 3.68 1sboA12 LEU 84 H 0.01 0.14 -0.30 -0.55 8.37 7.68 1sboA12 LEU 84 HA 0.01 0.02 0.25 -0.75 4.35 3.88 1sboA12 LEU 84 HB3 0.01 -0.00 -0.13 -0.04 1.64 1.47 1sboA12 LEU 84 HG 0.03 0.04 -0.20 -0.04 1.64 1.46 1sboA12 LEU 84 HD13 0.03 0.02 -0.12 -0.04 0.93 0.82 1sboA12 LEU 84 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1sboA12 LEU 84 HB2 0.01 0.02 -0.02 -0.04 1.64 1.60 1sboA12 LYS 85 H 0.01 0.20 0.17 -0.55 8.42 8.25 1sboA12 LYS 85 HA 0.01 0.13 0.66 -0.75 4.32 4.37 1sboA12 LYS 85 HB3 0.01 -0.11 0.07 -0.04 1.79 1.72 1sboA12 LYS 85 HG3 0.01 0.20 0.10 -0.04 1.46 1.74 1sboA12 LYS 85 HD3 0.02 -0.09 0.04 -0.04 1.68 1.61 1sboA12 LYS 85 HE3 0.02 -0.06 -0.58 -0.04 2.99 2.33 1sboA12 LYS 85 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1sboA12 LYS 85 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1sboA12 LYS 85 HD2 0.03 0.08 0.05 -0.04 1.69 1.80 1sboA12 LYS 85 HE2 0.02 0.07 0.00 -0.04 2.99 3.04 1sboA12 GLU 86 H 0.01 0.25 0.19 -0.55 8.60 8.50 1sboA12 GLU 86 HA 0.00 0.10 0.23 -0.75 4.29 3.87 1sboA12 GLU 86 HB3 0.01 0.01 0.15 -0.04 1.99 2.12 1sboA12 GLU 86 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1sboA12 GLU 86 HB2 0.00 0.08 0.15 -0.04 2.09 2.28 1sboA12 GLU 86 HG2 0.00 -0.04 -0.10 -0.04 2.34 2.16 1sboA12 SER 87 H 0.01 0.13 -0.20 -0.55 8.46 7.85 1sboA12 SER 87 HA 0.01 0.10 0.19 -0.75 4.49 4.03 1sboA12 SER 87 HB3 0.03 0.04 0.12 -0.04 3.93 4.08 1sboA12 SER 87 HB2 0.02 0.09 0.01 -0.04 3.95 4.04 1sboA12 ILE 88 H -0.01 0.27 -0.69 -0.55 8.25 7.28 1sboA12 ILE 88 HA -0.04 0.11 0.62 -0.75 4.18 4.10 1sboA12 ILE 88 HB -0.01 0.09 0.03 -0.04 1.89 1.96 1sboA12 ILE 88 HG13 -0.01 0.22 -0.08 -0.04 1.21 1.30 1sboA12 ILE 88 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1sboA12 ILE 88 HD13 -0.05 0.05 -0.45 -0.04 0.88 0.39 1sboA12 ILE 88 HG12 -0.00 -0.12 -0.21 -0.04 1.49 1.12 1sboA12 SER 89 H -0.01 0.58 0.04 -0.55 8.46 8.52 1sboA12 SER 89 HA -0.02 0.03 0.25 -0.75 4.49 3.99 1sboA12 SER 89 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.88 1sboA12 SER 89 HB2 -0.00 0.14 -0.15 -0.04 3.95 3.90 1sboA12 ARG 90 H -0.01 0.57 -0.09 -0.55 8.46 8.37 1sboA12 ARG 90 HA -0.01 0.05 0.53 -0.75 4.34 4.16 1sboA12 ARG 90 HB3 -0.01 0.06 0.07 -0.04 1.80 1.88 1sboA12 ARG 90 HG3 -0.01 -0.01 -0.18 -0.04 1.67 1.43 1sboA12 ARG 90 HD3 0.00 -0.02 -0.10 -0.04 3.22 3.06 1sboA12 ARG 90 HB2 -0.01 -0.00 -0.01 -0.04 1.90 1.85 1sboA12 ARG 90 HG2 -0.01 -0.05 -0.22 -0.04 1.67 1.35 1sboA12 ARG 90 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 1sboA12 ILE 91 H -0.03 0.17 -0.50 -0.55 8.25 7.34 1sboA12 ILE 91 HA -0.04 0.04 0.09 -0.75 4.18 3.52 1sboA12 ILE 91 HB -0.05 0.06 0.22 -0.04 1.89 2.08 1sboA12 ILE 91 HG13 -0.03 0.07 0.10 -0.04 1.21 1.32 1sboA12 ILE 91 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.62 1sboA12 ILE 91 HD13 -0.07 -0.02 0.11 -0.04 0.88 0.86 1sboA12 ILE 91 HG12 -0.04 -0.04 0.05 -0.04 1.49 1.42 1sboA12 LEU 92 H -0.07 0.57 -0.20 -0.55 8.37 8.13 1sboA12 LEU 92 HA -0.15 0.03 0.38 -0.75 4.35 3.86 1sboA12 LEU 92 HB3 -0.22 -0.07 -0.14 -0.04 1.64 1.17 1sboA12 LEU 92 HG -0.08 0.08 -0.03 -0.04 1.64 1.57 1sboA12 LEU 92 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1sboA12 LEU 92 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.50 1sboA12 LEU 92 HB2 -0.09 0.23 0.06 -0.04 1.64 1.80 1sboA12 LYS 93 H -0.04 0.56 -0.27 -0.55 8.42 8.11 1sboA12 LYS 93 HA -0.00 -0.20 0.38 -0.75 4.32 3.74 1sboA12 LYS 93 HB3 -0.02 0.20 0.26 -0.04 1.79 2.19 1sboA12 LYS 93 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.35 1sboA12 LYS 93 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 1sboA12 LYS 93 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1sboA12 LYS 93 HB2 -0.01 -0.08 0.11 -0.04 1.87 1.85 1sboA12 LYS 93 HG2 0.00 0.03 -0.02 -0.04 1.46 1.43 1sboA12 LYS 93 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1sboA12 LYS 93 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.91 1sboA12 LEU 94 H -0.02 0.53 -0.14 -0.55 8.37 8.19 1sboA12 LEU 94 HA 0.00 0.04 0.45 -0.75 4.35 4.09 1sboA12 LEU 94 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.63 1sboA12 LEU 94 HG -0.00 0.01 -0.01 -0.04 1.64 1.60 1sboA12 LEU 94 HD13 -0.01 -0.02 -0.26 -0.04 0.93 0.59 1sboA12 LEU 94 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1sboA12 LEU 94 HB2 -0.04 0.05 0.08 -0.04 1.64 1.70 1sboA12 THR 95 H -0.07 0.39 -0.47 -0.55 8.28 7.58 1sboA12 THR 95 HA -0.22 0.17 0.78 -0.75 4.39 4.36 1sboA12 THR 95 HB -0.11 -0.06 0.11 -0.04 4.32 4.22 1sboA12 THR 95 HG23 -0.10 -0.01 0.07 -0.04 1.22 1.13 1sboA12 HIS 96 H 0.03 0.42 -0.24 -0.55 8.41 8.08 1sboA12 HIS 96 HA -0.04 0.03 0.36 -0.75 4.63 4.23 1sboA12 HIS 96 HB3 -0.01 -0.05 0.20 -0.04 3.20 3.29 1sboA12 HIS 96 HD2 -0.00 -0.00 -0.04 -0.04 6.97 6.88 1sboA12 HIS 96 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1sboA12 HIS 96 HB2 -0.02 0.11 0.15 -0.04 3.26 3.46 1sboA12 LEU 97 H -0.08 0.68 -0.30 -0.55 8.37 8.13 1sboA12 LEU 97 HA -0.15 0.19 0.53 -0.75 4.35 4.17 1sboA12 LEU 97 HB3 -0.63 -0.08 -0.15 -0.04 1.64 0.74 1sboA12 LEU 97 HG -0.50 0.03 -0.02 -0.04 1.64 1.11 1sboA12 LEU 97 HD13 -0.07 0.03 -0.10 -0.04 0.93 0.75 1sboA12 LEU 97 HD23 -0.48 -0.03 -0.06 -0.04 0.89 0.28 1sboA12 LEU 97 HB2 -0.24 0.11 0.06 -0.04 1.64 1.52 1sboA12 ASP 98 H -0.08 0.11 -0.44 -0.55 8.40 7.43 1sboA12 ASP 98 HA -0.07 0.07 0.27 -0.75 4.63 4.15 1sboA12 ASP 98 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.58 1sboA12 ASP 98 HB2 -0.03 0.02 0.02 -0.04 2.71 2.67 1sboA12 LYS 99 H 0.00 0.02 -0.42 -0.55 8.42 7.47 1sboA12 LYS 99 HA 0.02 0.07 0.32 -0.75 4.32 3.98 1sboA12 LYS 99 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.72 1sboA12 LYS 99 HG3 0.04 0.16 -0.10 -0.04 1.46 1.51 1sboA12 LYS 99 HD3 -0.09 -0.05 0.04 -0.04 1.68 1.53 1sboA12 LYS 99 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.89 1sboA12 LYS 99 HB2 0.01 0.03 0.06 -0.04 1.87 1.92 1sboA12 LYS 99 HG2 0.02 -0.19 -0.07 -0.04 1.46 1.18 1sboA12 LYS 99 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.56 1sboA12 LYS 99 HE2 0.06 0.20 0.04 -0.04 2.99 3.25 1sboA12 ILE 100 H 0.08 0.33 -0.59 -0.55 8.25 7.52 1sboA12 ILE 100 HA 0.12 0.16 0.66 -0.75 4.18 4.37 1sboA12 ILE 100 HB 0.20 -0.03 0.14 -0.04 1.89 2.15 1sboA12 ILE 100 HG13 0.26 0.02 -0.03 -0.04 1.21 1.42 1sboA12 ILE 100 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.82 1sboA12 ILE 100 HD13 0.11 -0.03 -0.01 -0.04 0.88 0.91 1sboA12 ILE 100 HG12 0.07 0.06 0.14 -0.04 1.49 1.71 1sboA12 PHE 101 H 0.25 0.25 -0.14 -0.55 8.34 8.14 1sboA12 PHE 101 HA 0.08 0.14 0.66 -0.75 4.62 4.74 1sboA12 PHE 101 HB3 -0.00 -0.09 0.02 -0.04 3.06 2.95 1sboA12 PHE 101 HD2 0.19 0.02 -0.33 -0.04 7.28 7.12 1sboA12 PHE 101 HE2 0.15 -0.05 -0.09 -0.04 7.38 7.35 1sboA12 PHE 101 HZ 0.03 -0.13 -0.16 -0.04 7.32 7.02 1sboA12 PHE 101 HB2 0.05 0.12 -0.03 -0.04 3.15 3.25 1sboA12 LYS 102 H -0.10 0.17 0.20 -0.55 8.42 8.13 1sboA12 LYS 102 HA 0.00 0.20 0.68 -0.75 4.32 4.46 1sboA12 LYS 102 HB3 -0.18 -0.09 0.16 -0.04 1.79 1.64 1sboA12 LYS 102 HG3 -0.03 -0.04 0.11 -0.04 1.46 1.45 1sboA12 LYS 102 HD3 -0.03 0.06 0.02 -0.04 1.68 1.69 1sboA12 LYS 102 HE3 -0.05 -0.07 -0.08 -0.04 2.99 2.75 1sboA12 LYS 102 HB2 -0.08 0.12 0.02 -0.04 1.87 1.89 1sboA12 LYS 102 HG2 -0.07 -0.10 -0.19 -0.04 1.46 1.07 1sboA12 LYS 102 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 1sboA12 LYS 102 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 1sboA12 ILE 103 H -0.01 0.34 0.17 -0.55 8.25 8.20 1sboA12 ILE 103 HA -0.01 0.28 0.94 -0.75 4.18 4.63 1sboA12 ILE 103 HB 0.00 0.03 0.08 -0.04 1.89 1.95 1sboA12 ILE 103 HG13 0.04 0.06 -0.15 -0.04 1.21 1.11 1sboA12 ILE 103 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 1sboA12 ILE 103 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 1sboA12 ILE 103 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.34 1sboA12 THR 104 H -0.02 0.65 0.38 -0.55 8.28 8.75 1sboA12 THR 104 HA -0.01 0.18 0.62 -0.75 4.39 4.42 1sboA12 THR 104 HB -0.01 -0.19 0.11 -0.04 4.32 4.18 1sboA12 THR 104 HG23 -0.03 0.03 -0.27 -0.04 1.22 0.91 1sboA12 ASP 105 H -0.01 0.19 0.17 -0.55 8.40 8.21 1sboA12 ASP 105 HA -0.00 0.13 0.70 -0.75 4.63 4.70 1sboA12 ASP 105 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.67 1sboA12 ASP 105 HB2 -0.00 0.06 0.18 -0.04 2.71 2.90 1sboA12 THR 106 H -0.00 0.12 0.16 -0.55 8.28 8.01 1sboA12 THR 106 HA -0.00 0.21 0.81 -0.75 4.39 4.66 1sboA12 THR 106 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 1sboA12 THR 106 HG23 0.00 0.06 -0.09 -0.04 1.22 1.15 1sboA12 VAL 107 H 0.00 0.24 0.09 -0.55 8.24 8.02 1sboA12 VAL 107 HA -0.00 0.14 0.38 -0.75 4.13 3.90 1sboA12 VAL 107 HB 0.01 0.08 -0.02 -0.04 2.12 2.15 1sboA12 VAL 107 HG13 0.00 0.01 -0.16 -0.04 0.97 0.79 1sboA12 VAL 107 HG23 0.00 0.02 -0.05 -0.04 0.95 0.88 1sboA12 GLU 108 H 0.00 -0.05 -0.37 -0.55 8.60 7.64 1sboA12 GLU 108 HA 0.00 0.17 0.39 -0.75 4.29 4.10 1sboA12 GLU 108 HB3 0.00 0.10 -0.02 -0.04 1.99 2.04 1sboA12 GLU 108 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 1sboA12 GLU 108 HB2 0.00 -0.06 0.01 -0.04 2.09 1.99 1sboA12 GLU 108 HG2 0.00 0.01 -0.13 -0.04 2.34 2.17 1sboA12 GLU 109 H -0.00 0.04 -0.20 -0.55 8.60 7.89 1sboA12 GLU 109 HA -0.00 0.14 0.41 -0.75 4.29 4.08 1sboA12 GLU 109 HB3 -0.01 -0.01 0.15 -0.04 1.99 2.08 1sboA12 GLU 109 HG3 -0.01 0.10 0.11 -0.04 2.34 2.50 1sboA12 GLU 109 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.13 1sboA12 GLU 109 HG2 -0.01 0.10 -0.07 -0.04 2.34 2.31 1sboA12 ALA 110 H -0.01 0.05 -0.73 -0.55 8.40 7.17 1sboA12 ALA 110 HA -0.02 0.07 0.05 -0.75 4.34 3.68 1sboA12 ALA 110 HB3 -0.02 0.05 -0.11 -0.04 1.41 1.29