============================================================================= 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 9.717 -14.907 -3.308 -99.200 -91.000 PHE 38 1.000 -9.428 -4.712 0.593 -99.200 -91.000 TYR 56 0.840 14.478 -5.737 0.357 -99.200 -91.000 PHE 79 1.000 -1.620 4.316 -3.300 -99.200 -91.000 HIS 96 0.900 12.798 11.651 -8.657 -99.200 -91.000 PHE 101 1.000 3.004 5.207 -4.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sboA18 MET 1 HA -0.01 -0.11 0.20 -0.75 4.52 3.85 1sboA18 MET 1 HB3 -0.01 -0.01 -0.09 -0.04 2.03 1.87 1sboA18 MET 1 HG3 -0.00 0.01 0.02 -0.04 2.56 2.54 1sboA18 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 1sboA18 MET 1 HB2 -0.01 -0.00 0.03 -0.04 2.15 2.13 1sboA18 MET 1 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.60 1sboA18 ASN 2 H -0.02 0.09 0.02 -0.55 8.53 8.07 1sboA18 ASN 2 HA -0.02 -0.03 0.24 -0.75 4.76 4.19 1sboA18 ASN 2 HB3 -0.03 -0.04 0.13 -0.04 2.79 2.81 1sboA18 ASN 2 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.95 1sboA18 ASN 2 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 1sboA18 ASN 2 HB2 -0.03 0.04 -0.08 -0.04 2.88 2.78 1sboA18 ASN 3 H -0.03 0.22 -0.36 -0.55 8.53 7.81 1sboA18 ASN 3 HA -0.08 -0.06 0.64 -0.75 4.76 4.50 1sboA18 ASN 3 HB3 -0.11 -0.14 0.13 -0.04 2.79 2.63 1sboA18 ASN 3 HD21 -0.06 0.50 -0.20 -0.04 7.03 7.22 1sboA18 ASN 3 HD22 -0.08 -0.14 -0.01 -0.04 7.74 7.46 1sboA18 ASN 3 HB2 -0.05 0.20 0.04 -0.04 2.88 3.02 1sboA18 LEU 4 H -0.03 0.00 0.04 -0.55 8.37 7.83 1sboA18 LEU 4 HA -0.01 0.23 0.51 -0.75 4.35 4.33 1sboA18 LEU 4 HB3 0.01 0.06 -0.10 -0.04 1.64 1.57 1sboA18 LEU 4 HG 0.04 -0.19 0.07 -0.04 1.64 1.51 1sboA18 LEU 4 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 1sboA18 LEU 4 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 1sboA18 LEU 4 HB2 -0.00 0.06 0.03 -0.04 1.64 1.69 1sboA18 LYS 5 H -0.00 0.58 0.35 -0.55 8.42 8.80 1sboA18 LYS 5 HA -0.00 0.03 0.08 -0.75 4.32 3.66 1sboA18 LYS 5 HB3 -0.01 0.23 0.30 -0.04 1.79 2.27 1sboA18 LYS 5 HG3 -0.02 -0.06 -0.44 -0.04 1.46 0.89 1sboA18 LYS 5 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.52 1sboA18 LYS 5 HE3 -0.02 0.08 -0.35 -0.04 2.99 2.66 1sboA18 LYS 5 HB2 -0.01 0.02 0.23 -0.04 1.87 2.07 1sboA18 LYS 5 HG2 -0.01 -0.12 -0.23 -0.04 1.46 1.06 1sboA18 LYS 5 HD2 -0.01 0.09 0.03 -0.04 1.69 1.76 1sboA18 LYS 5 HE2 -0.01 -0.12 -0.16 -0.04 2.99 2.66 1sboA18 LEU 6 H -0.03 0.29 0.20 -0.55 8.37 8.29 1sboA18 LEU 6 HA -0.05 0.19 0.92 -0.75 4.35 4.65 1sboA18 LEU 6 HB3 -0.10 0.01 0.03 -0.04 1.64 1.54 1sboA18 LEU 6 HG -0.10 0.18 -0.03 -0.04 1.64 1.64 1sboA18 LEU 6 HD13 -0.02 -0.01 -0.25 -0.04 0.93 0.61 1sboA18 LEU 6 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 1sboA18 LEU 6 HB2 -0.14 0.04 -0.07 -0.04 1.64 1.42 1sboA18 ASP 7 H -0.06 0.47 0.27 -0.55 8.40 8.54 1sboA18 ASP 7 HA -0.03 0.21 0.79 -0.75 4.63 4.84 1sboA18 ASP 7 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 1sboA18 ASP 7 HB2 -0.03 0.01 -0.00 -0.04 2.71 2.65 1sboA18 ILE 8 H -0.08 -0.14 0.23 -0.55 8.25 7.71 1sboA18 ILE 8 HA -0.11 0.08 0.58 -0.75 4.18 3.97 1sboA18 ILE 8 HB -0.05 0.24 -0.02 -0.04 1.89 2.02 1sboA18 ILE 8 HG13 -0.19 -0.15 -0.40 -0.04 1.21 0.42 1sboA18 ILE 8 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 1sboA18 ILE 8 HD13 -0.27 0.04 -0.09 -0.04 0.88 0.52 1sboA18 ILE 8 HG12 -0.52 -0.00 -0.02 -0.04 1.49 0.91 1sboA18 VAL 9 H 0.00 0.70 0.13 -0.55 8.24 8.52 1sboA18 VAL 9 HA 0.02 0.16 0.67 -0.75 4.13 4.23 1sboA18 VAL 9 HB 0.01 -0.09 0.13 -0.04 2.12 2.13 1sboA18 VAL 9 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 1sboA18 VAL 9 HG23 -0.00 -0.02 -0.25 -0.04 0.95 0.64 1sboA18 GLU 10 H 0.07 0.23 0.02 -0.55 8.60 8.38 1sboA18 GLU 10 HA 0.10 -0.10 0.89 -0.75 4.29 4.42 1sboA18 GLU 10 HB3 0.06 0.15 0.03 -0.04 1.99 2.18 1sboA18 GLU 10 HG3 0.29 -0.06 -0.01 -0.04 2.34 2.52 1sboA18 GLU 10 HB2 0.09 0.01 0.16 -0.04 2.09 2.30 1sboA18 GLU 10 HG2 0.14 -0.03 0.01 -0.04 2.34 2.42 1sboA18 GLN 11 H 0.04 0.39 0.42 -0.55 8.47 8.78 1sboA18 GLN 11 HA 0.02 0.13 0.60 -0.75 4.36 4.36 1sboA18 GLN 11 HB3 0.02 -0.23 0.25 -0.04 2.02 2.02 1sboA18 GLN 11 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 1sboA18 GLN 11 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 1sboA18 GLN 11 HE22 0.00 0.02 0.03 -0.04 7.69 7.71 1sboA18 GLN 11 HB2 0.02 0.12 0.25 -0.04 2.15 2.51 1sboA18 GLN 11 HG2 0.01 0.07 0.08 -0.04 2.40 2.52 1sboA18 ASP 12 H 0.01 0.07 0.15 -0.55 8.40 8.08 1sboA18 ASP 12 HA 0.01 0.19 0.28 -0.75 4.63 4.36 1sboA18 ASP 12 HB3 0.01 -0.06 0.12 -0.04 2.70 2.73 1sboA18 ASP 12 HB2 0.01 -0.01 0.12 -0.04 2.71 2.79 1sboA18 ASP 13 H 0.01 -0.04 0.07 -0.55 8.40 7.89 1sboA18 ASP 13 HA 0.01 0.31 0.80 -0.75 4.63 4.99 1sboA18 ASP 13 HB3 0.00 0.03 -0.04 -0.04 2.70 2.66 1sboA18 ASP 13 HB2 0.00 0.06 0.14 -0.04 2.71 2.88 1sboA18 LYS 14 H 0.02 -0.05 -0.14 -0.55 8.42 7.70 1sboA18 LYS 14 HA 0.03 0.08 0.68 -0.75 4.32 4.35 1sboA18 LYS 14 HB3 0.01 0.03 -0.09 -0.04 1.79 1.70 1sboA18 LYS 14 HG3 0.02 0.00 0.10 -0.04 1.46 1.54 1sboA18 LYS 14 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 1sboA18 LYS 14 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.90 1sboA18 LYS 14 HB2 0.02 0.12 -0.01 -0.04 1.87 1.96 1sboA18 LYS 14 HG2 0.01 -0.27 0.15 -0.04 1.46 1.31 1sboA18 LYS 14 HD2 0.00 0.05 -0.00 -0.04 1.69 1.70 1sboA18 LYS 14 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.89 1sboA18 ALA 15 H 0.06 0.47 -0.03 -0.55 8.40 8.36 1sboA18 ALA 15 HA 0.12 -0.00 0.73 -0.75 4.34 4.43 1sboA18 ALA 15 HB3 0.22 0.02 -0.09 -0.04 1.41 1.52 1sboA18 ILE 16 H 0.06 0.58 0.26 -0.55 8.25 8.60 1sboA18 ILE 16 HA 0.02 0.11 0.69 -0.75 4.18 4.25 1sboA18 ILE 16 HB 0.01 0.12 0.24 -0.04 1.89 2.22 1sboA18 ILE 16 HG13 0.03 0.07 -0.10 -0.04 1.21 1.16 1sboA18 ILE 16 HG23 -0.00 -0.05 -0.20 -0.04 0.93 0.63 1sboA18 ILE 16 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 1sboA18 ILE 16 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.33 1sboA18 VAL 17 H -0.01 0.93 0.35 -0.55 8.24 8.96 1sboA18 VAL 17 HA -0.16 -0.04 0.87 -0.75 4.13 4.04 1sboA18 VAL 17 HB -0.05 0.07 0.21 -0.04 2.12 2.31 1sboA18 VAL 17 HG13 -0.18 -0.01 -0.08 -0.04 0.97 0.67 1sboA18 VAL 17 HG23 -0.35 0.05 -0.09 -0.04 0.95 0.52 1sboA18 ARG 18 H -0.06 0.10 0.07 -0.55 8.46 8.02 1sboA18 ARG 18 HA -0.02 0.01 0.92 -0.75 4.34 4.50 1sboA18 ARG 18 HB3 -0.01 0.08 0.05 -0.04 1.80 1.87 1sboA18 ARG 18 HG3 -0.02 0.03 -0.04 -0.04 1.67 1.60 1sboA18 ARG 18 HD3 -0.01 0.05 -0.05 -0.04 3.22 3.17 1sboA18 ARG 18 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.85 1sboA18 ARG 18 HG2 -0.01 -0.05 -0.05 -0.04 1.67 1.52 1sboA18 ARG 18 HD2 -0.01 0.04 -0.05 -0.04 3.22 3.16 1sboA18 VAL 19 H -0.01 0.61 0.39 -0.55 8.24 8.68 1sboA18 VAL 19 HA -0.02 0.17 0.95 -0.75 4.13 4.48 1sboA18 VAL 19 HB 0.01 0.07 0.19 -0.04 2.12 2.36 1sboA18 VAL 19 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 1sboA18 VAL 19 HG23 0.01 0.00 -0.08 -0.04 0.95 0.85 1sboA18 GLN 20 H -0.01 0.82 0.33 -0.55 8.47 9.07 1sboA18 GLN 20 HA -0.00 0.05 0.79 -0.75 4.36 4.45 1sboA18 GLN 20 HB3 -0.01 -0.01 -0.17 -0.04 2.02 1.79 1sboA18 GLN 20 HG3 -0.01 -0.02 -0.37 -0.04 2.39 1.94 1sboA18 GLN 20 HE21 -0.01 -0.03 -0.13 -0.04 6.97 6.76 1sboA18 GLN 20 HE22 -0.01 0.04 -0.09 -0.04 7.69 7.59 1sboA18 GLN 20 HB2 -0.01 -0.00 -0.11 -0.04 2.15 1.99 1sboA18 GLN 20 HG2 -0.01 0.02 -0.21 -0.04 2.40 2.16 1sboA18 GLY 21 H 0.00 0.13 0.00 -0.55 8.43 8.02 1sboA18 GLY 21 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 1sboA18 GLY 21 HA3 -0.01 0.02 0.71 -0.51 4.01 4.23 1sboA18 ASP 22 H -0.00 0.12 0.18 -0.55 8.40 8.15 1sboA18 ASP 22 HA 0.08 0.02 0.77 -0.75 4.63 4.74 1sboA18 ASP 22 HB3 0.09 -0.10 0.25 -0.04 2.70 2.90 1sboA18 ASP 22 HB2 0.08 0.06 0.04 -0.04 2.71 2.85 1sboA18 ILE 23 H 0.17 0.54 0.28 -0.55 8.25 8.68 1sboA18 ILE 23 HA 0.08 0.12 0.80 -0.75 4.18 4.43 1sboA18 ILE 23 HB 0.07 0.13 -0.04 -0.04 1.89 2.01 1sboA18 ILE 23 HG13 0.08 -0.05 -0.03 -0.04 1.21 1.17 1sboA18 ILE 23 HG23 0.08 0.02 0.19 -0.04 0.93 1.18 1sboA18 ILE 23 HD13 0.07 0.05 -0.06 -0.04 0.88 0.90 1sboA18 ILE 23 HG12 0.08 -0.18 -0.11 -0.04 1.49 1.24 1sboA18 ASP 24 H 0.12 0.15 0.16 -0.55 8.40 8.28 1sboA18 ASP 24 HA 0.18 0.03 0.49 -0.75 4.63 4.57 1sboA18 ASP 24 HB3 0.19 0.21 -0.24 -0.04 2.70 2.82 1sboA18 ASP 24 HB2 0.18 -0.04 0.16 -0.04 2.71 2.97 1sboA18 ALA 25 H 0.14 0.25 0.12 -0.55 8.40 8.36 1sboA18 ALA 25 HA 0.04 0.12 0.40 -0.75 4.34 4.14 1sboA18 ALA 25 HB3 0.01 0.06 0.09 -0.04 1.41 1.52 1sboA18 TYR 26 H 0.35 0.01 -0.39 -0.55 8.29 7.72 1sboA18 TYR 26 HA 0.01 0.23 0.60 -0.75 4.56 4.64 1sboA18 TYR 26 HB3 -0.00 0.13 0.02 -0.04 2.98 3.09 1sboA18 TYR 26 HD2 -0.01 -0.07 -0.01 -0.04 7.15 7.02 1sboA18 TYR 26 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1sboA18 TYR 26 HB2 -0.00 -0.06 0.02 -0.04 3.06 2.98 1sboA18 ASN 27 H 0.15 0.12 -0.12 -0.55 8.53 8.12 1sboA18 ASN 27 HA 0.07 0.06 0.54 -0.75 4.76 4.67 1sboA18 ASN 27 HB3 0.09 -0.10 0.24 -0.04 2.79 2.98 1sboA18 ASN 27 HD21 0.05 0.09 -0.15 -0.04 7.03 6.98 1sboA18 ASN 27 HD22 0.06 0.11 -0.61 -0.04 7.74 7.25 1sboA18 ASN 27 HB2 0.07 0.14 0.18 -0.04 2.88 3.22 1sboA18 SER 28 H 0.07 0.26 -0.26 -0.55 8.46 7.99 1sboA18 SER 28 HA 0.04 0.05 0.09 -0.75 4.49 3.91 1sboA18 SER 28 HB3 0.01 0.28 0.02 -0.04 3.93 4.20 1sboA18 SER 28 HB2 0.04 -0.15 -0.05 -0.04 3.95 3.75 1sboA18 SER 29 H 0.03 0.04 -0.76 -0.55 8.46 7.23 1sboA18 SER 29 HA 0.01 0.18 0.55 -0.75 4.49 4.48 1sboA18 SER 29 HB3 -0.00 0.05 0.05 -0.04 3.93 3.99 1sboA18 SER 29 HB2 0.01 -0.00 0.06 -0.04 3.95 3.97 1sboA18 GLU 30 H 0.04 0.28 0.08 -0.55 8.60 8.45 1sboA18 GLU 30 HA 0.03 0.10 0.33 -0.75 4.29 3.99 1sboA18 GLU 30 HB3 0.05 -0.17 0.19 -0.04 1.99 2.01 1sboA18 GLU 30 HG3 0.03 -0.01 0.03 -0.04 2.34 2.34 1sboA18 GLU 30 HB2 0.06 0.16 0.13 -0.04 2.09 2.39 1sboA18 GLU 30 HG2 0.02 -0.06 -0.16 -0.04 2.34 2.11 1sboA18 LEU 31 H 0.03 0.19 0.13 -0.55 8.37 8.18 1sboA18 LEU 31 HA 0.01 0.04 0.22 -0.75 4.35 3.87 1sboA18 LEU 31 HB3 0.03 0.07 -0.04 -0.04 1.64 1.66 1sboA18 LEU 31 HG 0.02 0.07 -0.29 -0.04 1.64 1.40 1sboA18 LEU 31 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 1sboA18 LEU 31 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 1sboA18 LEU 31 HB2 0.03 -0.05 0.05 -0.04 1.64 1.62 1sboA18 LYS 32 H 0.02 0.18 -0.66 -0.55 8.42 7.41 1sboA18 LYS 32 HA 0.01 0.06 0.39 -0.75 4.32 4.02 1sboA18 LYS 32 HB3 0.01 0.11 -0.00 -0.04 1.79 1.87 1sboA18 LYS 32 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 1sboA18 LYS 32 HD3 0.01 0.20 0.09 -0.04 1.68 1.94 1sboA18 LYS 32 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1sboA18 LYS 32 HB2 0.01 -0.01 -0.15 -0.04 1.87 1.69 1sboA18 LYS 32 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 1sboA18 LYS 32 HD2 0.00 -0.01 0.08 -0.04 1.69 1.72 1sboA18 LYS 32 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1sboA18 GLU 33 H 0.02 0.65 -0.08 -0.55 8.60 8.64 1sboA18 GLU 33 HA 0.02 0.02 0.53 -0.75 4.29 4.11 1sboA18 GLU 33 HB3 0.02 -0.05 0.02 -0.04 1.99 1.95 1sboA18 GLU 33 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 1sboA18 GLU 33 HB2 0.02 0.17 0.25 -0.04 2.09 2.49 1sboA18 GLU 33 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 1sboA18 GLN 34 H 0.02 0.72 0.03 -0.55 8.47 8.70 1sboA18 GLN 34 HA 0.05 0.03 0.21 -0.75 4.36 3.90 1sboA18 GLN 34 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 1sboA18 GLN 34 HG3 0.01 -0.10 -0.12 -0.04 2.39 2.14 1sboA18 GLN 34 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1sboA18 GLN 34 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 1sboA18 GLN 34 HB2 -0.00 -0.01 -0.05 -0.04 2.15 2.04 1sboA18 GLN 34 HG2 0.02 0.07 0.07 -0.04 2.40 2.52 1sboA18 LEU 35 H 0.05 0.14 -1.06 -0.55 8.37 6.95 1sboA18 LEU 35 HA 0.16 0.09 0.74 -0.75 4.35 4.59 1sboA18 LEU 35 HB3 0.05 -0.01 -0.08 -0.04 1.64 1.55 1sboA18 LEU 35 HG -0.00 -0.00 -0.18 -0.04 1.64 1.42 1sboA18 LEU 35 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1sboA18 LEU 35 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 1sboA18 LEU 35 HB2 0.02 0.16 0.09 -0.04 1.64 1.88 1sboA18 ARG 36 H 0.04 0.56 0.17 -0.55 8.46 8.67 1sboA18 ARG 36 HA 0.03 0.10 0.52 -0.75 4.34 4.24 1sboA18 ARG 36 HB3 0.01 0.01 0.16 -0.04 1.80 1.94 1sboA18 ARG 36 HG3 0.02 -0.01 0.04 -0.04 1.67 1.67 1sboA18 ARG 36 HD3 0.01 -0.00 -0.13 -0.04 3.22 3.06 1sboA18 ARG 36 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 1sboA18 ARG 36 HG2 0.02 0.09 0.38 -0.04 1.67 2.12 1sboA18 ARG 36 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1sboA18 ASN 37 H 0.06 0.62 0.09 -0.55 8.53 8.75 1sboA18 ASN 37 HA 0.02 0.09 0.44 -0.75 4.76 4.56 1sboA18 ASN 37 HB3 0.06 0.05 0.03 -0.04 2.79 2.88 1sboA18 ASN 37 HD21 0.05 -0.02 -0.12 -0.04 7.03 6.91 1sboA18 ASN 37 HD22 0.04 -0.00 -0.08 -0.04 7.74 7.66 1sboA18 ASN 37 HB2 0.03 -0.02 0.10 -0.04 2.88 2.95 1sboA18 PHE 38 H 0.20 0.04 -0.53 -0.55 8.34 7.49 1sboA18 PHE 38 HA 0.00 0.04 0.46 -0.75 4.62 4.37 1sboA18 PHE 38 HB3 0.01 0.05 -0.04 -0.04 3.06 3.03 1sboA18 PHE 38 HD2 0.01 0.04 -0.08 -0.04 7.28 7.21 1sboA18 PHE 38 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.26 1sboA18 PHE 38 HZ 0.01 -0.11 -0.15 -0.04 7.32 7.03 1sboA18 PHE 38 HB2 0.01 0.01 0.00 -0.04 3.15 3.14 1sboA18 ILE 39 H 0.15 0.73 -0.16 -0.55 8.25 8.43 1sboA18 ILE 39 HA -0.14 0.00 0.45 -0.75 4.18 3.74 1sboA18 ILE 39 HB 0.04 0.08 0.19 -0.04 1.89 2.15 1sboA18 ILE 39 HG13 0.20 -0.10 0.04 -0.04 1.21 1.31 1sboA18 ILE 39 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.74 1sboA18 ILE 39 HD13 0.05 -0.04 -0.13 -0.04 0.88 0.72 1sboA18 ILE 39 HG12 0.06 0.02 0.04 -0.04 1.49 1.56 1sboA18 SER 40 H -0.03 0.37 -0.26 -0.55 8.46 8.01 1sboA18 SER 40 HA -0.04 0.03 0.39 -0.75 4.49 4.11 1sboA18 SER 40 HB3 -0.02 0.12 0.17 -0.04 3.93 4.17 1sboA18 SER 40 HB2 -0.02 -0.00 0.13 -0.04 3.95 4.02 1sboA18 THR 41 H -0.11 0.28 -0.25 -0.55 8.28 7.65 1sboA18 THR 41 HA -0.08 -0.00 0.36 -0.75 4.39 3.91 1sboA18 THR 41 HB -0.16 0.08 0.17 -0.04 4.32 4.37 1sboA18 THR 41 HG23 -0.07 -0.05 -0.09 -0.04 1.22 0.97 1sboA18 THR 42 H -0.46 0.66 0.04 -0.55 8.28 7.97 1sboA18 THR 42 HA -0.36 -0.17 0.10 -0.75 4.39 3.21 1sboA18 THR 42 HB -1.67 0.02 0.03 -0.04 4.32 2.65 1sboA18 THR 42 HG23 -0.26 0.13 0.04 -0.04 1.22 1.09 1sboA18 SER 43 H -0.12 -0.02 0.16 -0.55 8.46 7.93 1sboA18 SER 43 HA -0.06 0.20 0.46 -0.75 4.49 4.34 1sboA18 SER 43 HB3 -0.05 -0.09 0.16 -0.04 3.93 3.91 1sboA18 SER 43 HB2 -0.04 0.05 0.12 -0.04 3.95 4.04 1sboA18 LYS 44 H -0.06 -0.05 -0.28 -0.55 8.42 7.48 1sboA18 LYS 44 HA -0.01 0.16 0.62 -0.75 4.32 4.34 1sboA18 LYS 44 HB3 0.02 -0.08 -0.42 -0.04 1.79 1.27 1sboA18 LYS 44 HG3 0.00 0.06 -0.08 -0.04 1.46 1.41 1sboA18 LYS 44 HD3 -0.01 -0.22 -0.52 -0.04 1.68 0.89 1sboA18 LYS 44 HE3 0.01 0.27 -0.16 -0.04 2.99 3.07 1sboA18 LYS 44 HB2 0.01 -0.10 -0.22 -0.04 1.87 1.52 1sboA18 LYS 44 HG2 0.01 -0.18 -0.78 -0.04 1.46 0.48 1sboA18 LYS 44 HD2 -0.00 0.09 -0.13 -0.04 1.69 1.60 1sboA18 LYS 44 HE2 0.02 -0.19 -0.24 -0.04 2.99 2.54 1sboA18 LYS 45 H 0.01 0.31 0.23 -0.55 8.42 8.42 1sboA18 LYS 45 HA 0.01 0.30 0.90 -0.75 4.32 4.78 1sboA18 LYS 45 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 1sboA18 LYS 45 HG3 -0.01 -0.02 -0.23 -0.04 1.46 1.16 1sboA18 LYS 45 HD3 0.00 0.10 0.11 -0.04 1.68 1.86 1sboA18 LYS 45 HE3 -0.01 0.21 0.03 -0.04 2.99 3.18 1sboA18 LYS 45 HB2 0.00 -0.04 0.13 -0.04 1.87 1.93 1sboA18 LYS 45 HG2 -0.01 0.17 -0.03 -0.04 1.46 1.55 1sboA18 LYS 45 HD2 -0.00 -0.13 0.03 -0.04 1.69 1.55 1sboA18 LYS 45 HE2 -0.00 -0.09 0.05 -0.04 2.99 2.90 1sboA18 LYS 46 H 0.02 0.31 0.24 -0.55 8.42 8.44 1sboA18 LYS 46 HA 0.02 0.12 0.60 -0.75 4.32 4.31 1sboA18 LYS 46 HB3 0.01 -0.17 0.09 -0.04 1.79 1.68 1sboA18 LYS 46 HG3 -0.01 0.06 -0.10 -0.04 1.46 1.37 1sboA18 LYS 46 HD3 -0.00 0.06 -0.06 -0.04 1.68 1.64 1sboA18 LYS 46 HE3 0.00 -0.11 -0.07 -0.04 2.99 2.78 1sboA18 LYS 46 HB2 0.01 0.08 0.02 -0.04 1.87 1.95 1sboA18 LYS 46 HG2 -0.00 -0.10 -0.19 -0.04 1.46 1.13 1sboA18 LYS 46 HD2 -0.01 0.14 -0.08 -0.04 1.69 1.70 1sboA18 LYS 46 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 1sboA18 ILE 47 H 0.06 0.32 -0.09 -0.55 8.25 7.99 1sboA18 ILE 47 HA 0.12 0.22 0.65 -0.75 4.18 4.41 1sboA18 ILE 47 HB 0.17 0.06 0.21 -0.04 1.89 2.29 1sboA18 ILE 47 HG13 0.13 0.00 0.03 -0.04 1.21 1.33 1sboA18 ILE 47 HG23 0.21 -0.02 -0.04 -0.04 0.93 1.04 1sboA18 ILE 47 HD13 0.12 -0.04 -0.27 -0.04 0.88 0.65 1sboA18 ILE 47 HG12 0.09 0.20 0.09 -0.04 1.49 1.82 1sboA18 VAL 48 H 0.05 0.52 0.21 -0.55 8.24 8.47 1sboA18 VAL 48 HA -0.04 0.19 0.73 -0.75 4.13 4.25 1sboA18 VAL 48 HB 0.00 -0.14 -0.03 -0.04 2.12 1.91 1sboA18 VAL 48 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.73 1sboA18 VAL 48 HG23 0.01 0.06 -0.24 -0.04 0.95 0.73 1sboA18 LEU 49 H -0.05 0.58 0.24 -0.55 8.37 8.59 1sboA18 LEU 49 HA 0.01 0.38 1.02 -0.75 4.35 5.01 1sboA18 LEU 49 HB3 0.06 -0.09 0.04 -0.04 1.64 1.61 1sboA18 LEU 49 HG 0.21 -0.04 -0.08 -0.04 1.64 1.69 1sboA18 LEU 49 HD13 0.03 0.04 -0.00 -0.04 0.93 0.95 1sboA18 LEU 49 HD23 0.14 0.05 -0.30 -0.04 0.89 0.75 1sboA18 LEU 49 HB2 0.02 0.18 0.21 -0.04 1.64 2.01 1sboA18 ASP 50 H -0.00 0.54 0.28 -0.55 8.40 8.66 1sboA18 ASP 50 HA -0.00 0.17 0.53 -0.75 4.63 4.58 1sboA18 ASP 50 HB3 -0.00 -0.06 0.23 -0.04 2.70 2.83 1sboA18 ASP 50 HB2 -0.01 0.04 0.10 -0.04 2.71 2.80 1sboA18 LEU 51 H 0.01 0.77 0.38 -0.55 8.37 8.98 1sboA18 LEU 51 HA 0.02 0.10 0.89 -0.75 4.35 4.61 1sboA18 LEU 51 HB3 0.03 -0.06 0.22 -0.04 1.64 1.78 1sboA18 LEU 51 HG 0.06 -0.06 -0.05 -0.04 1.64 1.54 1sboA18 LEU 51 HD13 0.05 0.02 -0.13 -0.04 0.93 0.83 1sboA18 LEU 51 HD23 0.05 -0.01 -0.21 -0.04 0.89 0.68 1sboA18 LEU 51 HB2 0.02 0.05 0.04 -0.04 1.64 1.72 1sboA18 SER 52 H 0.01 0.03 -0.19 -0.55 8.46 7.76 1sboA18 SER 52 HA 0.01 0.13 0.23 -0.75 4.49 4.10 1sboA18 SER 52 HB3 0.00 -0.04 0.13 -0.04 3.93 3.98 1sboA18 SER 52 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 1sboA18 SER 53 H 0.01 0.13 -0.35 -0.55 8.46 7.71 1sboA18 SER 53 HA 0.01 0.16 0.72 -0.75 4.49 4.61 1sboA18 SER 53 HB3 0.00 -0.39 0.11 -0.04 3.93 3.62 1sboA18 SER 53 HB2 0.00 0.25 0.21 -0.04 3.95 4.38 1sboA18 VAL 54 H 0.02 0.31 -0.31 -0.55 8.24 7.72 1sboA18 VAL 54 HA 0.04 0.10 0.20 -0.75 4.13 3.71 1sboA18 VAL 54 HB 0.03 0.02 0.19 -0.04 2.12 2.32 1sboA18 VAL 54 HG13 0.06 -0.04 -0.02 -0.04 0.97 0.92 1sboA18 VAL 54 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 1sboA18 SER 55 H 0.05 0.14 0.23 -0.55 8.46 8.33 1sboA18 SER 55 HA 0.03 0.13 0.55 -0.75 4.49 4.45 1sboA18 SER 55 HB3 0.04 -0.02 0.06 -0.04 3.93 3.98 1sboA18 SER 55 HB2 0.04 -0.07 0.12 -0.04 3.95 4.01 1sboA18 TYR 56 H 0.15 0.13 0.23 -0.55 8.29 8.25 1sboA18 TYR 56 HA -0.00 0.19 0.64 -0.75 4.56 4.64 1sboA18 TYR 56 HB3 -0.00 -0.10 0.09 -0.04 2.98 2.92 1sboA18 TYR 56 HD2 0.01 0.03 -0.19 -0.04 7.15 6.95 1sboA18 TYR 56 HE2 0.01 -0.05 -0.05 -0.04 6.85 6.73 1sboA18 TYR 56 HB2 -0.00 0.11 0.05 -0.04 3.06 3.18 1sboA18 MET 57 H -0.57 0.42 0.22 -0.55 8.47 8.00 1sboA18 MET 57 HA 0.04 0.24 0.60 -0.75 4.52 4.64 1sboA18 MET 57 HB3 -0.11 0.03 -0.03 -0.04 2.03 1.88 1sboA18 MET 57 HG3 0.01 -0.09 0.09 -0.04 2.56 2.53 1sboA18 MET 57 HE3 0.05 -0.02 -0.16 -0.04 2.10 1.92 1sboA18 MET 57 HB2 -0.01 0.06 -0.09 -0.04 2.15 2.06 1sboA18 MET 57 HG2 -0.06 0.10 -0.06 -0.04 2.63 2.57 1sboA18 ASP 58 H -0.01 0.13 0.21 -0.55 8.40 8.18 1sboA18 ASP 58 HA -0.17 0.30 0.72 -0.75 4.63 4.72 1sboA18 ASP 58 HB3 0.13 -0.14 0.11 -0.04 2.70 2.76 1sboA18 ASP 58 HB2 0.07 0.14 -0.03 -0.04 2.71 2.85 1sboA18 SER 59 H -0.02 0.26 0.16 -0.55 8.46 8.31 1sboA18 SER 59 HA -0.02 0.10 0.36 -0.75 4.49 4.17 1sboA18 SER 59 HB3 -0.00 0.09 0.09 -0.04 3.93 4.06 1sboA18 SER 59 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 1sboA18 ALA 60 H 0.04 -0.03 -0.50 -0.55 8.40 7.35 1sboA18 ALA 60 HA 0.03 0.20 0.35 -0.75 4.34 4.17 1sboA18 ALA 60 HB3 0.06 0.00 -0.18 -0.04 1.41 1.26 1sboA18 GLY 61 H 0.04 0.21 -0.25 -0.55 8.43 7.88 1sboA18 GLY 61 HA2 0.07 0.04 0.15 -0.51 4.01 3.76 1sboA18 GLY 61 HA3 0.05 0.07 0.23 -0.51 4.01 3.85 1sboA18 LEU 62 H 0.02 0.22 -0.18 -0.55 8.37 7.88 1sboA18 LEU 62 HA 0.11 0.06 0.42 -0.75 4.35 4.18 1sboA18 LEU 62 HB3 -0.11 -0.01 0.01 -0.04 1.64 1.49 1sboA18 LEU 62 HG -0.02 0.06 0.08 -0.04 1.64 1.72 1sboA18 LEU 62 HD13 -0.07 0.02 -0.03 -0.04 0.93 0.81 1sboA18 LEU 62 HD23 -0.06 -0.03 -0.14 -0.04 0.89 0.62 1sboA18 LEU 62 HB2 -0.08 0.11 -0.04 -0.04 1.64 1.58 1sboA18 GLY 63 H 0.03 0.37 -0.19 -0.55 8.43 8.09 1sboA18 GLY 63 HA2 0.04 0.05 0.37 -0.51 4.01 3.96 1sboA18 GLY 63 HA3 0.03 0.09 0.29 -0.51 4.01 3.90 1sboA18 THR 64 H 0.06 0.13 -0.80 -0.55 8.28 7.11 1sboA18 THR 64 HA 0.02 0.15 0.72 -0.75 4.39 4.53 1sboA18 THR 64 HB 0.05 0.02 0.05 -0.04 4.32 4.40 1sboA18 THR 64 HG23 0.03 -0.03 -0.18 -0.04 1.22 1.00 1sboA18 LEU 65 H 0.10 0.51 0.14 -0.55 8.37 8.57 1sboA18 LEU 65 HA -0.06 0.07 0.47 -0.75 4.35 4.08 1sboA18 LEU 65 HB3 0.14 0.02 -0.02 -0.04 1.64 1.73 1sboA18 LEU 65 HG 0.12 0.01 -0.02 -0.04 1.64 1.71 1sboA18 LEU 65 HD13 0.28 -0.03 -0.13 -0.04 0.93 1.01 1sboA18 LEU 65 HD23 0.16 0.01 -0.07 -0.04 0.89 0.94 1sboA18 LEU 65 HB2 0.39 0.02 0.18 -0.04 1.64 2.20 1sboA18 VAL 66 H 0.22 0.67 0.03 -0.55 8.24 8.60 1sboA18 VAL 66 HA -0.06 0.05 0.23 -0.75 4.13 3.60 1sboA18 VAL 66 HB 0.34 0.04 0.08 -0.04 2.12 2.54 1sboA18 VAL 66 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.89 1sboA18 VAL 66 HG23 0.17 0.01 -0.00 -0.04 0.95 1.09 1sboA18 VAL 67 H -0.02 0.17 -0.76 -0.55 8.24 7.08 1sboA18 VAL 67 HA -0.04 0.05 0.55 -0.75 4.13 3.94 1sboA18 VAL 67 HB -0.03 0.25 0.08 -0.04 2.12 2.38 1sboA18 VAL 67 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 1sboA18 VAL 67 HG23 -0.00 0.02 0.06 -0.04 0.95 0.98 1sboA18 ILE 68 H -0.18 0.46 -0.20 -0.55 8.25 7.79 1sboA18 ILE 68 HA -0.12 -0.03 0.30 -0.75 4.18 3.57 1sboA18 ILE 68 HB -0.42 0.12 0.08 -0.04 1.89 1.63 1sboA18 ILE 68 HG13 -0.08 -0.07 -0.02 -0.04 1.21 1.00 1sboA18 ILE 68 HG23 -0.10 -0.00 -0.04 -0.04 0.93 0.75 1sboA18 ILE 68 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.75 1sboA18 ILE 68 HG12 -0.10 0.21 0.16 -0.04 1.49 1.72 1sboA18 LEU 69 H -0.38 0.21 -0.44 -0.55 8.37 7.21 1sboA18 LEU 69 HA -0.34 0.07 0.47 -0.75 4.35 3.80 1sboA18 LEU 69 HB3 -0.13 0.07 0.13 -0.04 1.64 1.67 1sboA18 LEU 69 HG -0.01 -0.01 0.05 -0.04 1.64 1.64 1sboA18 LEU 69 HD13 0.04 -0.00 0.05 -0.04 0.93 0.98 1sboA18 LEU 69 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 1sboA18 LEU 69 HB2 -0.40 -0.05 0.09 -0.04 1.64 1.23 1sboA18 LYS 70 H -0.10 0.27 -0.12 -0.55 8.42 7.91 1sboA18 LYS 70 HA -0.03 0.03 0.51 -0.75 4.32 4.08 1sboA18 LYS 70 HB3 -0.04 0.16 0.22 -0.04 1.79 2.08 1sboA18 LYS 70 HG3 -0.02 -0.03 -0.16 -0.04 1.46 1.21 1sboA18 LYS 70 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1sboA18 LYS 70 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 1sboA18 LYS 70 HB2 -0.03 -0.02 0.12 -0.04 1.87 1.90 1sboA18 LYS 70 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 1sboA18 LYS 70 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 1sboA18 LYS 70 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1sboA18 ASP 71 H -0.07 0.61 0.07 -0.55 8.40 8.47 1sboA18 ASP 71 HA -0.03 -0.00 0.14 -0.75 4.63 3.99 1sboA18 ASP 71 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 1sboA18 ASP 71 HB2 -0.05 -0.03 0.06 -0.04 2.71 2.64 1sboA18 ALA 72 H -0.07 0.61 -0.31 -0.55 8.40 8.09 1sboA18 ALA 72 HA 0.00 -0.00 0.49 -0.75 4.34 4.07 1sboA18 ALA 72 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 1sboA18 LYS 73 H -0.02 0.48 -0.02 -0.55 8.42 8.30 1sboA18 LYS 73 HA 0.00 -0.02 0.44 -0.75 4.32 3.99 1sboA18 LYS 73 HB3 -0.01 0.05 0.17 -0.04 1.79 1.96 1sboA18 LYS 73 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1sboA18 LYS 73 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 1sboA18 LYS 73 HE3 -0.01 0.06 -0.08 -0.04 2.99 2.92 1sboA18 LYS 73 HB2 -0.01 0.14 0.22 -0.04 1.87 2.19 1sboA18 LYS 73 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1sboA18 LYS 73 HD2 0.00 -0.05 -0.00 -0.04 1.69 1.60 1sboA18 LYS 73 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1sboA18 ILE 74 H -0.02 0.50 -0.31 -0.55 8.25 7.87 1sboA18 ILE 74 HA -0.01 -0.03 0.39 -0.75 4.18 3.78 1sboA18 ILE 74 HB -0.01 0.19 0.11 -0.04 1.89 2.14 1sboA18 ILE 74 HG13 -0.02 0.22 -0.20 -0.04 1.21 1.17 1sboA18 ILE 74 HG23 -0.01 -0.03 0.00 -0.04 0.93 0.85 1sboA18 ILE 74 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.73 1sboA18 ILE 74 HG12 -0.01 -0.06 -0.03 -0.04 1.49 1.35 1sboA18 ASN 75 H -0.01 0.44 -0.24 -0.55 8.53 8.17 1sboA18 ASN 75 HA -0.01 0.09 0.76 -0.75 4.76 4.85 1sboA18 ASN 75 HB3 -0.02 0.04 0.05 -0.04 2.79 2.81 1sboA18 ASN 75 HD21 -0.02 -0.01 0.12 -0.04 7.03 7.07 1sboA18 ASN 75 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.69 1sboA18 ASN 75 HB2 -0.02 -0.07 -0.01 -0.04 2.88 2.74 1sboA18 GLY 76 H -0.01 0.41 -0.42 -0.55 8.43 7.86 1sboA18 GLY 76 HA2 0.00 -0.01 0.32 -0.51 4.01 3.82 1sboA18 GLY 76 HA3 -0.00 -0.04 0.30 -0.51 4.01 3.75 1sboA18 LYS 77 H 0.00 0.57 -0.21 -0.55 8.42 8.23 1sboA18 LYS 77 HA 0.01 0.09 0.95 -0.75 4.32 4.62 1sboA18 LYS 77 HB3 0.02 -0.02 0.24 -0.04 1.79 1.99 1sboA18 LYS 77 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.33 1sboA18 LYS 77 HD3 -0.03 0.11 0.10 -0.04 1.68 1.82 1sboA18 LYS 77 HE3 -0.10 0.22 0.07 -0.04 2.99 3.15 1sboA18 LYS 77 HB2 0.03 -0.09 0.07 -0.04 1.87 1.84 1sboA18 LYS 77 HG2 -0.01 0.17 -0.39 -0.04 1.46 1.19 1sboA18 LYS 77 HD2 -0.04 -0.19 0.07 -0.04 1.69 1.49 1sboA18 LYS 77 HE2 -0.05 -0.08 0.01 -0.04 2.99 2.82 1sboA18 GLU 78 H 0.04 0.57 0.31 -0.55 8.60 8.98 1sboA18 GLU 78 HA 0.06 0.18 0.64 -0.75 4.29 4.41 1sboA18 GLU 78 HB3 0.02 -0.15 0.10 -0.04 1.99 1.92 1sboA18 GLU 78 HG3 0.01 -0.16 0.09 -0.04 2.34 2.24 1sboA18 GLU 78 HB2 0.02 0.04 0.01 -0.04 2.09 2.12 1sboA18 GLU 78 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1sboA18 PHE 79 H 0.04 0.17 0.09 -0.55 8.34 8.10 1sboA18 PHE 79 HA -0.03 0.23 0.74 -0.75 4.62 4.81 1sboA18 PHE 79 HB3 -0.09 -0.02 -0.06 -0.04 3.06 2.85 1sboA18 PHE 79 HD2 -0.16 0.06 -0.03 -0.04 7.28 7.10 1sboA18 PHE 79 HE2 -0.68 -0.03 -0.10 -0.04 7.38 6.54 1sboA18 PHE 79 HZ -0.69 -0.09 -0.14 -0.04 7.32 6.36 1sboA18 PHE 79 HB2 -0.07 0.20 -0.18 -0.04 3.15 3.06 1sboA18 ILE 80 H -0.30 0.69 0.35 -0.55 8.25 8.44 1sboA18 ILE 80 HA -0.49 0.13 0.77 -0.75 4.18 3.83 1sboA18 ILE 80 HB -0.13 -0.12 -0.08 -0.04 1.89 1.52 1sboA18 ILE 80 HG13 -0.11 -0.13 -0.47 -0.04 1.21 0.46 1sboA18 ILE 80 HG23 -0.11 0.03 -0.13 -0.04 0.93 0.68 1sboA18 ILE 80 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 1sboA18 ILE 80 HG12 -0.13 0.13 -0.18 -0.04 1.49 1.27 1sboA18 LEU 81 H -0.23 0.70 0.31 -0.55 8.37 8.60 1sboA18 LEU 81 HA -0.07 0.18 0.99 -0.75 4.35 4.69 1sboA18 LEU 81 HB3 0.03 -0.02 0.09 -0.04 1.64 1.70 1sboA18 LEU 81 HG -0.05 0.05 -0.02 -0.04 1.64 1.58 1sboA18 LEU 81 HD13 0.30 -0.03 -0.09 -0.04 0.93 1.07 1sboA18 LEU 81 HD23 0.15 0.01 -0.13 -0.04 0.89 0.88 1sboA18 LEU 81 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.75 1sboA18 SER 82 H -0.02 0.95 0.34 -0.55 8.46 9.19 1sboA18 SER 82 HA -0.02 0.21 0.41 -0.75 4.49 4.34 1sboA18 SER 82 HB3 -0.01 -0.09 -0.48 -0.04 3.93 3.31 1sboA18 SER 82 HB2 -0.03 0.02 -0.55 -0.04 3.95 3.35 1sboA18 SER 83 H -0.01 0.28 -0.11 -0.55 8.46 8.08 1sboA18 SER 83 HA -0.00 0.17 0.47 -0.75 4.49 4.37 1sboA18 SER 83 HB3 0.00 0.08 0.18 -0.04 3.93 4.15 1sboA18 SER 83 HB2 0.00 -0.17 0.27 -0.04 3.95 4.01 1sboA18 LEU 84 H 0.00 0.12 0.01 -0.55 8.37 7.95 1sboA18 LEU 84 HA 0.01 0.19 0.57 -0.75 4.35 4.37 1sboA18 LEU 84 HB3 0.00 -0.07 0.06 -0.04 1.64 1.59 1sboA18 LEU 84 HG 0.01 0.04 -0.11 -0.04 1.64 1.53 1sboA18 LEU 84 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1sboA18 LEU 84 HD23 0.01 0.03 -0.49 -0.04 0.89 0.40 1sboA18 LEU 84 HB2 0.00 0.03 0.01 -0.04 1.64 1.63 1sboA18 LYS 85 H 0.00 0.11 0.18 -0.55 8.42 8.16 1sboA18 LYS 85 HA 0.00 0.25 0.89 -0.75 4.32 4.71 1sboA18 LYS 85 HB3 0.00 -0.10 0.10 -0.04 1.79 1.75 1sboA18 LYS 85 HG3 0.01 0.16 -0.20 -0.04 1.46 1.39 1sboA18 LYS 85 HD3 0.01 -0.10 0.02 -0.04 1.68 1.57 1sboA18 LYS 85 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.82 1sboA18 LYS 85 HB2 0.00 0.04 0.09 -0.04 1.87 1.97 1sboA18 LYS 85 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 1sboA18 LYS 85 HD2 0.02 0.15 -0.10 -0.04 1.69 1.71 1sboA18 LYS 85 HE2 0.01 0.21 -0.09 -0.04 2.99 3.07 1sboA18 GLU 86 H -0.00 0.32 0.16 -0.55 8.60 8.53 1sboA18 GLU 86 HA -0.01 0.07 0.23 -0.75 4.29 3.82 1sboA18 GLU 86 HB3 -0.01 0.06 0.08 -0.04 1.99 2.08 1sboA18 GLU 86 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1sboA18 GLU 86 HB2 -0.01 0.06 0.16 -0.04 2.09 2.26 1sboA18 GLU 86 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 1sboA18 SER 87 H -0.01 0.10 -0.25 -0.55 8.46 7.75 1sboA18 SER 87 HA -0.03 0.14 0.41 -0.75 4.49 4.26 1sboA18 SER 87 HB3 -0.03 0.04 0.06 -0.04 3.93 3.95 1sboA18 SER 87 HB2 -0.01 0.03 0.09 -0.04 3.95 4.01 1sboA18 ILE 88 H -0.02 0.35 -0.44 -0.55 8.25 7.59 1sboA18 ILE 88 HA -0.05 0.15 0.48 -0.75 4.18 4.00 1sboA18 ILE 88 HB -0.01 -0.07 0.10 -0.04 1.89 1.88 1sboA18 ILE 88 HG13 0.01 0.28 -0.18 -0.04 1.21 1.27 1sboA18 ILE 88 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 1sboA18 ILE 88 HD13 -0.04 0.05 -0.51 -0.04 0.88 0.35 1sboA18 ILE 88 HG12 -0.01 -0.12 -0.18 -0.04 1.49 1.14 1sboA18 SER 89 H -0.02 0.68 0.17 -0.55 8.46 8.74 1sboA18 SER 89 HA -0.02 0.07 0.33 -0.75 4.49 4.12 1sboA18 SER 89 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 1sboA18 SER 89 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.92 1sboA18 ARG 90 H -0.03 0.31 -0.13 -0.55 8.46 8.06 1sboA18 ARG 90 HA -0.04 0.04 0.32 -0.75 4.34 3.90 1sboA18 ARG 90 HB3 -0.03 0.14 0.12 -0.04 1.80 1.99 1sboA18 ARG 90 HG3 -0.05 -0.03 -0.32 -0.04 1.67 1.23 1sboA18 ARG 90 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.18 1sboA18 ARG 90 HB2 -0.03 0.01 0.05 -0.04 1.90 1.88 1sboA18 ARG 90 HG2 -0.05 -0.03 -0.30 -0.04 1.67 1.25 1sboA18 ARG 90 HD2 -0.03 0.05 0.01 -0.04 3.22 3.21 1sboA18 ILE 91 H -0.06 0.12 -0.78 -0.55 8.25 6.99 1sboA18 ILE 91 HA -0.08 0.07 0.42 -0.75 4.18 3.83 1sboA18 ILE 91 HB -0.07 0.04 0.23 -0.04 1.89 2.05 1sboA18 ILE 91 HG13 -0.08 0.11 0.09 -0.04 1.21 1.29 1sboA18 ILE 91 HG23 -0.09 -0.03 -0.17 -0.04 0.93 0.60 1sboA18 ILE 91 HD13 -0.15 -0.03 0.02 -0.04 0.88 0.68 1sboA18 ILE 91 HG12 -0.10 -0.06 0.04 -0.04 1.49 1.33 1sboA18 LEU 92 H -0.07 0.59 -0.06 -0.55 8.37 8.29 1sboA18 LEU 92 HA -0.15 0.02 0.37 -0.75 4.35 3.84 1sboA18 LEU 92 HB3 -0.15 -0.09 -0.13 -0.04 1.64 1.23 1sboA18 LEU 92 HG -0.06 0.08 0.02 -0.04 1.64 1.63 1sboA18 LEU 92 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1sboA18 LEU 92 HD23 -0.19 -0.00 -0.11 -0.04 0.89 0.55 1sboA18 LEU 92 HB2 -0.07 0.17 0.13 -0.04 1.64 1.83 1sboA18 LYS 93 H -0.07 0.58 -0.15 -0.55 8.42 8.22 1sboA18 LYS 93 HA -0.06 -0.09 0.38 -0.75 4.32 3.80 1sboA18 LYS 93 HB3 -0.05 0.05 0.14 -0.04 1.79 1.88 1sboA18 LYS 93 HG3 -0.04 -0.02 -0.04 -0.04 1.46 1.32 1sboA18 LYS 93 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1sboA18 LYS 93 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1sboA18 LYS 93 HB2 -0.04 -0.02 0.02 -0.04 1.87 1.79 1sboA18 LYS 93 HG2 -0.05 0.06 -0.16 -0.04 1.46 1.27 1sboA18 LYS 93 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.62 1sboA18 LYS 93 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.83 1sboA18 LEU 94 H -0.10 0.67 -0.12 -0.55 8.37 8.26 1sboA18 LEU 94 HA -0.17 0.02 0.38 -0.75 4.35 3.82 1sboA18 LEU 94 HB3 -0.11 -0.04 0.06 -0.04 1.64 1.51 1sboA18 LEU 94 HG -0.07 0.10 0.09 -0.04 1.64 1.71 1sboA18 LEU 94 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 1sboA18 LEU 94 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.80 1sboA18 LEU 94 HB2 -0.11 0.07 0.27 -0.04 1.64 1.83 1sboA18 THR 95 H -0.17 0.55 -0.12 -0.55 8.28 8.00 1sboA18 THR 95 HA -0.21 0.11 0.26 -0.75 4.39 3.80 1sboA18 THR 95 HB -0.12 -0.06 0.07 -0.04 4.32 4.16 1sboA18 THR 95 HG23 -0.06 -0.02 0.05 -0.04 1.22 1.16 1sboA18 HIS 96 H -0.37 0.45 -0.71 -0.55 8.41 7.24 1sboA18 HIS 96 HA -0.04 0.06 0.33 -0.75 4.63 4.23 1sboA18 HIS 96 HB3 -0.02 -0.07 0.21 -0.04 3.20 3.27 1sboA18 HIS 96 HD2 -0.02 0.02 -0.14 -0.04 6.97 6.78 1sboA18 HIS 96 HE1 -0.01 -0.05 0.03 -0.04 7.75 7.67 1sboA18 HIS 96 HB2 -0.03 0.10 0.25 -0.04 3.26 3.54 1sboA18 LEU 97 H -0.13 0.62 -0.08 -0.55 8.37 8.23 1sboA18 LEU 97 HA -0.22 0.16 0.55 -0.75 4.35 4.08 1sboA18 LEU 97 HB3 -0.56 -0.06 -0.13 -0.04 1.64 0.85 1sboA18 LEU 97 HG -0.31 -0.11 -0.04 -0.04 1.64 1.13 1sboA18 LEU 97 HD13 -1.02 0.01 -0.05 -0.04 0.93 -0.17 1sboA18 LEU 97 HD23 -0.12 0.04 -0.15 -0.04 0.89 0.61 1sboA18 LEU 97 HB2 -0.24 0.07 0.14 -0.04 1.64 1.56 1sboA18 ASP 98 H -0.09 0.31 -0.39 -0.55 8.40 7.68 1sboA18 ASP 98 HA -0.01 0.04 0.13 -0.75 4.63 4.04 1sboA18 ASP 98 HB3 -0.03 0.02 -0.10 -0.04 2.70 2.55 1sboA18 ASP 98 HB2 -0.04 -0.06 -0.11 -0.04 2.71 2.46 1sboA18 LYS 99 H 0.02 0.05 -0.44 -0.55 8.42 7.50 1sboA18 LYS 99 HA 0.04 0.06 0.34 -0.75 4.32 4.01 1sboA18 LYS 99 HB3 0.05 -0.06 0.03 -0.04 1.79 1.77 1sboA18 LYS 99 HG3 0.06 0.12 -0.16 -0.04 1.46 1.44 1sboA18 LYS 99 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.58 1sboA18 LYS 99 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 1sboA18 LYS 99 HB2 0.04 0.03 0.03 -0.04 1.87 1.93 1sboA18 LYS 99 HG2 0.09 -0.13 -0.05 -0.04 1.46 1.34 1sboA18 LYS 99 HD2 0.06 0.10 0.03 -0.04 1.69 1.84 1sboA18 LYS 99 HE2 0.06 -0.04 0.02 -0.04 2.99 2.99 1sboA18 ILE 100 H 0.09 0.32 -0.57 -0.55 8.25 7.54 1sboA18 ILE 100 HA 0.14 0.14 0.62 -0.75 4.18 4.32 1sboA18 ILE 100 HB 0.20 -0.04 0.10 -0.04 1.89 2.11 1sboA18 ILE 100 HG13 0.15 -0.01 -0.04 -0.04 1.21 1.28 1sboA18 ILE 100 HG23 0.08 0.02 -0.09 -0.04 0.93 0.89 1sboA18 ILE 100 HD13 0.06 -0.03 -0.00 -0.04 0.88 0.86 1sboA18 ILE 100 HG12 0.03 0.03 0.15 -0.04 1.49 1.66 1sboA18 PHE 101 H 0.26 0.20 -0.12 -0.55 8.34 8.13 1sboA18 PHE 101 HA 0.18 0.15 0.69 -0.75 4.62 4.89 1sboA18 PHE 101 HB3 0.05 -0.09 -0.01 -0.04 3.06 2.97 1sboA18 PHE 101 HD2 0.19 0.03 -0.34 -0.04 7.28 7.12 1sboA18 PHE 101 HE2 0.12 -0.03 -0.08 -0.04 7.38 7.35 1sboA18 PHE 101 HZ 0.02 -0.08 -0.05 -0.04 7.32 7.17 1sboA18 PHE 101 HB2 0.07 0.08 -0.07 -0.04 3.15 3.20 1sboA18 LYS 102 H -0.09 0.16 0.15 -0.55 8.42 8.08 1sboA18 LYS 102 HA 0.02 0.22 0.78 -0.75 4.32 4.58 1sboA18 LYS 102 HB3 -0.15 -0.06 0.18 -0.04 1.79 1.72 1sboA18 LYS 102 HG3 -0.02 0.02 0.11 -0.04 1.46 1.53 1sboA18 LYS 102 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 1sboA18 LYS 102 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 1sboA18 LYS 102 HB2 -0.04 0.11 -0.04 -0.04 1.87 1.86 1sboA18 LYS 102 HG2 -0.05 -0.07 -0.16 -0.04 1.46 1.14 1sboA18 LYS 102 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 1sboA18 LYS 102 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.82 1sboA18 ILE 103 H -0.00 0.34 0.17 -0.55 8.25 8.20 1sboA18 ILE 103 HA -0.02 0.23 0.91 -0.75 4.18 4.55 1sboA18 ILE 103 HB 0.01 0.03 0.03 -0.04 1.89 1.92 1sboA18 ILE 103 HG13 0.04 0.01 -0.12 -0.04 1.21 1.10 1sboA18 ILE 103 HG23 0.00 -0.03 -0.12 -0.04 0.93 0.75 1sboA18 ILE 103 HD13 0.07 0.00 -0.34 -0.04 0.88 0.57 1sboA18 ILE 103 HG12 0.02 -0.07 -0.09 -0.04 1.49 1.31 1sboA18 THR 104 H -0.02 0.35 0.26 -0.55 8.28 8.32 1sboA18 THR 104 HA -0.01 0.17 0.56 -0.75 4.39 4.35 1sboA18 THR 104 HB -0.02 -0.20 0.02 -0.04 4.32 4.08 1sboA18 THR 104 HG23 -0.02 0.06 -0.22 -0.04 1.22 0.99 1sboA18 ASP 105 H -0.01 0.17 0.17 -0.55 8.40 8.17 1sboA18 ASP 105 HA -0.01 0.14 0.73 -0.75 4.63 4.73 1sboA18 ASP 105 HB3 -0.00 0.03 0.02 -0.04 2.70 2.71 1sboA18 ASP 105 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 1sboA18 THR 106 H -0.01 0.14 0.20 -0.55 8.28 8.06 1sboA18 THR 106 HA -0.01 0.23 0.85 -0.75 4.39 4.71 1sboA18 THR 106 HB -0.00 0.01 0.08 -0.04 4.32 4.36 1sboA18 THR 106 HG23 -0.00 0.06 -0.12 -0.04 1.22 1.12 1sboA18 VAL 107 H -0.01 0.26 0.07 -0.55 8.24 8.01 1sboA18 VAL 107 HA -0.01 0.10 0.25 -0.75 4.13 3.72 1sboA18 VAL 107 HB -0.00 0.08 -0.02 -0.04 2.12 2.14 1sboA18 VAL 107 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.74 1sboA18 VAL 107 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.90 1sboA18 GLU 108 H -0.00 -0.05 -0.48 -0.55 8.60 7.51 1sboA18 GLU 108 HA -0.00 0.14 0.51 -0.75 4.29 4.18 1sboA18 GLU 108 HB3 -0.00 0.10 -0.09 -0.04 1.99 1.96 1sboA18 GLU 108 HG3 -0.00 0.01 -0.00 -0.04 2.34 2.30 1sboA18 GLU 108 HB2 -0.00 -0.12 0.03 -0.04 2.09 1.95 1sboA18 GLU 108 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1sboA18 GLU 109 H -0.01 0.15 -0.12 -0.55 8.60 8.07 1sboA18 GLU 109 HA -0.01 0.13 0.37 -0.75 4.29 4.03 1sboA18 GLU 109 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.93 1sboA18 GLU 109 HG3 -0.01 0.01 0.07 -0.04 2.34 2.38 1sboA18 GLU 109 HB2 -0.01 -0.12 0.16 -0.04 2.09 2.08 1sboA18 GLU 109 HG2 -0.01 0.13 0.15 -0.04 2.34 2.56 1sboA18 ALA 110 H -0.01 0.08 -0.74 -0.55 8.40 7.17 1sboA18 ALA 110 HA -0.03 0.09 0.11 -0.75 4.34 3.75 1sboA18 ALA 110 HB3 -0.03 0.02 -0.12 -0.04 1.41 1.24