============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 12 0.840 -3.910 9.424 3.281 -99.200 -91.000 PHE 21 1.000 -1.195 -5.998 3.646 -99.200 -91.000 TYR 27 0.840 -5.768 -16.502 -5.382 -99.200 -91.000 HIS 28 0.900 -7.354 -12.098 -2.431 -99.200 -91.000 PHE 29 1.000 -1.412 -12.612 5.447 -99.200 -91.000 TYR 38 0.840 11.281 -8.008 -8.478 -99.200 -91.000 TYR 50 0.840 8.612 -9.239 7.957 -99.200 -91.000 PHE 63 1.000 5.288 1.513 -2.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbgA8 GLY 1 HA2 -0.00 -0.01 0.15 -0.51 4.01 3.65 2dbgA8 GLY 1 HA3 -0.00 -0.01 0.20 -0.51 4.01 3.69 2dbgA8 SER 2 H -0.00 0.18 0.09 -0.55 8.46 8.18 2dbgA8 SER 2 HA -0.00 0.10 0.48 -0.75 4.49 4.31 2dbgA8 SER 2 HB2 -0.00 -0.04 0.20 -0.04 3.95 4.06 2dbgA8 SER 2 HB3 -0.00 0.13 -0.12 -0.04 3.93 3.90 2dbgA8 SER 3 H -0.00 0.22 0.17 -0.55 8.46 8.30 2dbgA8 SER 3 HA -0.00 0.14 0.72 -0.75 4.49 4.60 2dbgA8 SER 3 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.82 2dbgA8 SER 3 HB3 -0.00 0.05 -0.05 -0.04 3.93 3.88 2dbgA8 GLY 4 H -0.00 0.09 0.15 -0.55 8.43 8.12 2dbgA8 GLY 4 HA2 -0.00 0.22 0.93 -0.51 4.01 4.65 2dbgA8 GLY 4 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 2dbgA8 SER 5 H -0.00 0.02 0.19 -0.55 8.46 8.12 2dbgA8 SER 5 HA -0.00 0.16 0.78 -0.75 4.49 4.68 2dbgA8 SER 5 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 2dbgA8 SER 5 HB3 -0.00 0.02 0.01 -0.04 3.93 3.91 2dbgA8 SER 6 H -0.00 0.16 0.19 -0.55 8.46 8.26 2dbgA8 SER 6 HA -0.00 0.19 0.86 -0.75 4.49 4.78 2dbgA8 SER 6 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.91 2dbgA8 SER 6 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.90 2dbgA8 GLY 7 H 0.00 0.11 0.07 -0.55 8.43 8.06 2dbgA8 GLY 7 HA2 0.00 -0.04 0.38 -0.51 4.01 3.85 2dbgA8 GLY 7 HA3 0.00 0.10 0.46 -0.51 4.01 4.06 2dbgA8 MET 8 H 0.00 0.16 0.02 -0.55 8.47 8.10 2dbgA8 MET 8 HA 0.00 0.09 0.64 -0.75 4.52 4.50 2dbgA8 MET 8 HB2 -0.00 0.01 -0.07 -0.04 2.15 2.06 2dbgA8 MET 8 HB3 -0.00 0.13 -0.19 -0.04 2.03 1.93 2dbgA8 MET 8 HG2 0.00 -0.10 -0.17 -0.04 2.63 2.32 2dbgA8 MET 8 HG3 0.00 0.01 0.13 -0.04 2.56 2.66 2dbgA8 MET 8 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 2dbgA8 VAL 9 H 0.01 0.10 0.05 -0.55 8.24 7.85 2dbgA8 VAL 9 HA 0.01 0.26 0.93 -0.75 4.13 4.58 2dbgA8 VAL 9 HB 0.02 -0.07 0.10 -0.04 2.12 2.12 2dbgA8 VAL 9 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 2dbgA8 VAL 9 HG23 0.01 -0.03 -0.23 -0.04 0.95 0.66 2dbgA8 ASN 10 H 0.02 0.17 0.19 -0.55 8.53 8.37 2dbgA8 ASN 10 HA 0.04 0.22 0.75 -0.75 4.76 5.01 2dbgA8 ASN 10 HB2 0.06 0.05 -0.08 -0.04 2.88 2.86 2dbgA8 ASN 10 HB3 0.09 -0.26 -0.02 -0.04 2.79 2.56 2dbgA8 ASN 10 HD21 0.22 -0.28 0.17 -0.04 7.03 7.10 2dbgA8 ASN 10 HD22 0.16 0.08 0.11 -0.04 7.74 8.04 2dbgA8 GLU 11 H -0.03 0.18 0.18 -0.55 8.60 8.39 2dbgA8 GLU 11 HA -0.06 0.24 0.80 -0.75 4.29 4.52 2dbgA8 GLU 11 HB2 -0.39 -0.03 0.11 -0.04 2.09 1.74 2dbgA8 GLU 11 HB3 -0.20 0.14 0.02 -0.04 1.99 1.91 2dbgA8 GLU 11 HG2 -0.08 0.09 -0.04 -0.04 2.34 2.27 2dbgA8 GLU 11 HG3 -0.07 -0.11 -0.12 -0.04 2.34 2.00 2dbgA8 TYR 12 H -0.09 0.08 0.13 -0.55 8.29 7.86 2dbgA8 TYR 12 HA 0.02 0.17 0.39 -0.75 4.56 4.40 2dbgA8 TYR 12 HB2 0.03 -0.02 0.06 -0.04 3.06 3.09 2dbgA8 TYR 12 HB3 0.03 0.10 0.01 -0.04 2.98 3.08 2dbgA8 TYR 12 HD2 0.02 -0.00 0.05 -0.04 7.15 7.18 2dbgA8 TYR 12 HE2 0.01 0.11 0.05 -0.04 6.85 6.98 2dbgA8 LYS 13 H 0.13 0.00 -0.45 -0.55 8.42 7.54 2dbgA8 LYS 13 HA 0.11 0.15 0.39 -0.75 4.32 4.22 2dbgA8 LYS 13 HB2 0.09 -0.02 -0.01 -0.04 1.87 1.89 2dbgA8 LYS 13 HB3 0.06 0.06 -0.11 -0.04 1.79 1.75 2dbgA8 LYS 13 HG2 0.07 -0.04 -0.08 -0.04 1.46 1.37 2dbgA8 LYS 13 HG3 0.08 0.09 -0.03 -0.04 1.46 1.55 2dbgA8 LYS 13 HD2 0.04 0.04 -0.05 -0.04 1.69 1.68 2dbgA8 LYS 13 HD3 0.04 -0.04 -0.08 -0.04 1.68 1.56 2dbgA8 LYS 13 HE2 0.03 -0.05 -0.15 -0.04 2.99 2.78 2dbgA8 LYS 13 HE3 0.03 0.04 -0.21 -0.04 2.99 2.80 2dbgA8 LYS 14 H 0.04 0.18 -0.46 -0.55 8.42 7.62 2dbgA8 LYS 14 HA 0.04 0.04 0.43 -0.75 4.32 4.08 2dbgA8 LYS 14 HB2 0.00 0.07 0.21 -0.04 1.87 2.11 2dbgA8 LYS 14 HB3 0.00 0.10 0.04 -0.04 1.79 1.89 2dbgA8 LYS 14 HG2 0.01 0.00 0.04 -0.04 1.46 1.46 2dbgA8 LYS 14 HG3 0.02 -0.05 0.09 -0.04 1.46 1.47 2dbgA8 LYS 14 HD2 -0.01 0.02 0.07 -0.04 1.69 1.74 2dbgA8 LYS 14 HD3 -0.00 0.02 0.04 -0.04 1.68 1.70 2dbgA8 LYS 14 HE2 0.01 -0.07 0.04 -0.04 2.99 2.92 2dbgA8 LYS 14 HE3 0.00 0.00 0.05 -0.04 2.99 2.99 2dbgA8 ILE 15 H 0.04 0.31 -0.30 -0.55 8.25 7.75 2dbgA8 ILE 15 HA 0.03 0.05 0.50 -0.75 4.18 4.00 2dbgA8 ILE 15 HB 0.06 0.08 0.03 -0.04 1.89 2.02 2dbgA8 ILE 15 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.45 2dbgA8 ILE 15 HG13 -0.01 0.06 0.05 -0.04 1.21 1.27 2dbgA8 ILE 15 HG23 0.03 0.02 -0.04 -0.04 0.93 0.89 2dbgA8 ILE 15 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.70 2dbgA8 LEU 16 H 0.09 0.31 -0.27 -0.55 8.37 7.96 2dbgA8 LEU 16 HA 0.08 0.14 0.25 -0.75 4.35 4.06 2dbgA8 LEU 16 HB2 0.12 0.08 0.02 -0.04 1.64 1.82 2dbgA8 LEU 16 HB3 0.14 0.04 -0.00 -0.04 1.64 1.77 2dbgA8 LEU 16 HG 0.25 -0.08 -0.03 -0.04 1.64 1.74 2dbgA8 LEU 16 HD13 0.06 -0.01 -0.17 -0.04 0.93 0.77 2dbgA8 LEU 16 HD23 0.21 -0.00 -0.09 -0.04 0.89 0.97 2dbgA8 LEU 17 H 0.10 0.26 -0.59 -0.55 8.37 7.60 2dbgA8 LEU 17 HA 0.22 0.00 0.52 -0.75 4.35 4.34 2dbgA8 LEU 17 HB2 0.08 0.08 0.03 -0.04 1.64 1.79 2dbgA8 LEU 17 HB3 0.07 0.04 0.14 -0.04 1.64 1.85 2dbgA8 LEU 17 HG 0.08 -0.02 -0.24 -0.04 1.64 1.42 2dbgA8 LEU 17 HD13 0.05 -0.03 -0.14 -0.04 0.93 0.77 2dbgA8 LEU 17 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 2dbgA8 LEU 18 H 0.06 0.43 0.01 -0.55 8.37 8.33 2dbgA8 LEU 18 HA 0.05 0.01 0.39 -0.75 4.35 4.04 2dbgA8 LEU 18 HB2 0.03 0.05 0.18 -0.04 1.64 1.85 2dbgA8 LEU 18 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 2dbgA8 LEU 18 HG 0.03 -0.08 0.11 -0.04 1.64 1.67 2dbgA8 LEU 18 HD13 0.02 -0.00 0.03 -0.04 0.93 0.93 2dbgA8 LEU 18 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2dbgA8 LYS 19 H 0.04 0.28 -0.13 -0.55 8.42 8.06 2dbgA8 LYS 19 HA 0.01 0.10 0.61 -0.75 4.32 4.29 2dbgA8 LYS 19 HB2 0.02 0.12 0.17 -0.04 1.87 2.14 2dbgA8 LYS 19 HB3 0.00 -0.05 0.15 -0.04 1.79 1.86 2dbgA8 LYS 19 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 2dbgA8 LYS 19 HG3 0.01 -0.01 -0.12 -0.04 1.46 1.29 2dbgA8 LYS 19 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2dbgA8 LYS 19 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2dbgA8 LYS 19 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2dbgA8 LYS 19 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2dbgA8 GLY 20 H 0.04 0.26 -0.82 -0.55 8.43 7.36 2dbgA8 GLY 20 HA2 -0.09 0.07 0.47 -0.51 4.01 3.94 2dbgA8 GLY 20 HA3 -0.02 0.30 0.31 -0.51 4.01 4.09 2dbgA8 PHE 21 H 0.26 0.42 0.20 -0.55 8.34 8.68 2dbgA8 PHE 21 HA 0.14 0.05 0.45 -0.75 4.62 4.50 2dbgA8 PHE 21 HB2 0.11 0.01 0.13 -0.04 3.15 3.36 2dbgA8 PHE 21 HB3 0.26 -0.03 0.06 -0.04 3.06 3.31 2dbgA8 PHE 21 HD2 0.16 0.07 0.02 -0.04 7.28 7.49 2dbgA8 PHE 21 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 2dbgA8 PHE 21 HZ 0.03 0.02 -0.10 -0.04 7.32 7.23 2dbgA8 GLU 22 H 0.18 0.51 -0.02 -0.55 8.60 8.72 2dbgA8 GLU 22 HA 0.06 -0.02 0.43 -0.75 4.29 4.00 2dbgA8 GLU 22 HB2 0.06 0.30 0.30 -0.04 2.09 2.71 2dbgA8 GLU 22 HB3 0.03 -0.02 0.06 -0.04 1.99 2.02 2dbgA8 GLU 22 HG2 0.07 -0.12 -0.02 -0.04 2.34 2.24 2dbgA8 GLU 22 HG3 0.08 -0.02 -0.41 -0.04 2.34 1.95 2dbgA8 LEU 23 H 0.04 0.12 -0.56 -0.55 8.37 7.42 2dbgA8 LEU 23 HA 0.00 0.18 0.83 -0.75 4.35 4.62 2dbgA8 LEU 23 HB2 -0.01 0.00 0.06 -0.04 1.64 1.66 2dbgA8 LEU 23 HB3 -0.00 -0.07 0.17 -0.04 1.64 1.69 2dbgA8 LEU 23 HG 0.01 0.17 -0.08 -0.04 1.64 1.70 2dbgA8 LEU 23 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2dbgA8 LEU 23 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2dbgA8 MET 24 H 0.02 0.41 -0.40 -0.55 8.47 7.96 2dbgA8 MET 24 HA 0.03 0.07 0.91 -0.75 4.52 4.78 2dbgA8 MET 24 HB2 0.06 0.09 0.17 -0.04 2.15 2.43 2dbgA8 MET 24 HB3 0.22 -0.00 0.04 -0.04 2.03 2.25 2dbgA8 MET 24 HG2 0.18 -0.12 -0.13 -0.04 2.63 2.51 2dbgA8 MET 24 HG3 -0.00 -0.10 0.09 -0.04 2.56 2.50 2dbgA8 MET 24 HE3 -0.40 -0.01 -0.13 -0.04 2.10 1.52 2dbgA8 ASP 25 H 0.31 0.08 0.16 -0.55 8.40 8.40 2dbgA8 ASP 25 HA 0.08 0.27 0.60 -0.75 4.63 4.82 2dbgA8 ASP 25 HB2 0.28 -0.11 0.13 -0.04 2.71 2.96 2dbgA8 ASP 25 HB3 0.11 -0.07 0.20 -0.04 2.70 2.89 2dbgA8 ASP 26 H 0.08 0.23 0.19 -0.55 8.40 8.35 2dbgA8 ASP 26 HA 0.17 0.16 0.43 -0.75 4.63 4.64 2dbgA8 ASP 26 HB2 0.06 0.04 0.17 -0.04 2.71 2.94 2dbgA8 ASP 26 HB3 0.08 0.03 0.00 -0.04 2.70 2.77 2dbgA8 TYR 27 H 0.11 0.07 -0.14 -0.55 8.29 7.78 2dbgA8 TYR 27 HA -0.06 0.16 0.40 -0.75 4.56 4.30 2dbgA8 TYR 27 HB2 -0.14 0.05 0.10 -0.04 3.06 3.02 2dbgA8 TYR 27 HB3 -0.48 -0.06 0.05 -0.04 2.98 2.45 2dbgA8 TYR 27 HD2 -0.32 -0.02 -0.00 -0.04 7.15 6.76 2dbgA8 TYR 27 HE2 -0.04 0.02 0.01 -0.04 6.85 6.79 2dbgA8 HIS 28 H -0.06 0.07 -0.32 -0.55 8.41 7.56 2dbgA8 HIS 28 HA -0.17 0.14 0.68 -0.75 4.63 4.52 2dbgA8 HIS 28 HB2 0.05 0.07 0.07 -0.04 3.26 3.41 2dbgA8 HIS 28 HB3 -0.04 0.06 0.04 -0.04 3.20 3.22 2dbgA8 HIS 28 HD2 -0.05 0.08 -0.04 -0.04 6.97 6.93 2dbgA8 HIS 28 HE1 0.10 0.06 -0.06 -0.04 7.75 7.81 2dbgA8 PHE 29 H 0.29 0.71 0.00 -0.55 8.34 8.79 2dbgA8 PHE 29 HA 0.12 0.02 0.33 -0.75 4.62 4.34 2dbgA8 PHE 29 HB2 0.10 0.21 -0.03 -0.04 3.15 3.39 2dbgA8 PHE 29 HB3 0.07 0.01 -0.00 -0.04 3.06 3.09 2dbgA8 PHE 29 HD2 0.14 -0.02 -0.03 -0.04 7.28 7.33 2dbgA8 PHE 29 HE2 0.15 -0.00 -0.01 -0.04 7.38 7.47 2dbgA8 PHE 29 HZ 0.07 -0.09 -0.10 -0.04 7.32 7.16 2dbgA8 THR 30 H 0.09 0.23 -0.63 -0.55 8.28 7.42 2dbgA8 THR 30 HA -0.04 0.17 0.71 -0.75 4.39 4.47 2dbgA8 THR 30 HB 0.01 0.05 0.02 -0.04 4.32 4.36 2dbgA8 THR 30 HG23 0.01 -0.02 0.00 -0.04 1.22 1.18 2dbgA8 SER 31 H -0.09 0.12 -0.23 -0.55 8.46 7.72 2dbgA8 SER 31 HA -0.10 0.11 0.58 -0.75 4.49 4.32 2dbgA8 SER 31 HB2 -0.29 0.07 0.40 -0.04 3.95 4.08 2dbgA8 SER 31 HB3 -0.18 -0.01 0.03 -0.04 3.93 3.73 2dbgA8 ILE 32 H -0.03 0.73 0.17 -0.55 8.25 8.57 2dbgA8 ILE 32 HA -0.02 0.06 0.40 -0.75 4.18 3.87 2dbgA8 ILE 32 HB 0.03 0.05 0.01 -0.04 1.89 1.94 2dbgA8 ILE 32 HG12 0.02 0.06 0.14 -0.04 1.49 1.67 2dbgA8 ILE 32 HG13 -0.07 -0.01 -0.04 -0.04 1.21 1.04 2dbgA8 ILE 32 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2dbgA8 ILE 32 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 2dbgA8 LYS 33 H -0.05 0.28 -0.44 -0.55 8.42 7.66 2dbgA8 LYS 33 HA -0.03 0.00 0.34 -0.75 4.32 3.87 2dbgA8 LYS 33 HB2 -0.16 0.18 0.08 -0.04 1.87 1.93 2dbgA8 LYS 33 HB3 -0.14 -0.05 -0.02 -0.04 1.79 1.54 2dbgA8 LYS 33 HG2 -0.15 -0.13 0.00 -0.04 1.46 1.14 2dbgA8 LYS 33 HG3 -0.46 0.21 0.12 -0.04 1.46 1.29 2dbgA8 LYS 33 HD2 -0.21 -0.13 0.05 -0.04 1.69 1.36 2dbgA8 LYS 33 HD3 -0.34 -0.08 -0.02 -0.04 1.68 1.19 2dbgA8 LYS 33 HE2 -0.73 0.22 0.08 -0.04 2.99 2.53 2dbgA8 LYS 33 HE3 -0.22 -0.05 0.06 -0.04 2.99 2.74 2dbgA8 SER 34 H -0.04 0.25 -0.65 -0.55 8.46 7.48 2dbgA8 SER 34 HA -0.03 0.04 0.47 -0.75 4.49 4.22 2dbgA8 SER 34 HB2 -0.03 0.30 0.20 -0.04 3.95 4.37 2dbgA8 SER 34 HB3 -0.02 0.06 0.09 -0.04 3.93 4.01 2dbgA8 LEU 35 H -0.01 0.42 -0.13 -0.55 8.37 8.09 2dbgA8 LEU 35 HA 0.03 0.11 0.60 -0.75 4.35 4.33 2dbgA8 LEU 35 HB2 -0.01 0.04 0.15 -0.04 1.64 1.77 2dbgA8 LEU 35 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 2dbgA8 LEU 35 HG -0.02 0.02 0.01 -0.04 1.64 1.60 2dbgA8 LEU 35 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.74 2dbgA8 LEU 35 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 2dbgA8 LEU 36 H 0.02 0.79 0.01 -0.55 8.37 8.65 2dbgA8 LEU 36 HA 0.08 0.05 0.44 -0.75 4.35 4.17 2dbgA8 LEU 36 HB2 0.05 0.17 0.10 -0.04 1.64 1.92 2dbgA8 LEU 36 HB3 0.06 -0.07 -0.05 -0.04 1.64 1.54 2dbgA8 LEU 36 HG 0.07 0.02 -0.01 -0.04 1.64 1.68 2dbgA8 LEU 36 HD13 0.21 -0.01 -0.11 -0.04 0.93 0.98 2dbgA8 LEU 36 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.97 2dbgA8 ALA 37 H 0.02 0.34 -0.57 -0.55 8.40 7.64 2dbgA8 ALA 37 HA -0.03 -0.13 0.33 -0.75 4.34 3.76 2dbgA8 ALA 37 HB3 -0.03 0.10 -0.01 -0.04 1.41 1.42 2dbgA8 TYR 38 H 0.15 0.32 -0.60 -0.55 8.29 7.60 2dbgA8 TYR 38 HA -0.01 0.06 0.42 -0.75 4.56 4.28 2dbgA8 TYR 38 HB2 -0.00 0.03 0.11 -0.04 3.06 3.16 2dbgA8 TYR 38 HB3 0.01 0.05 0.02 -0.04 2.98 3.01 2dbgA8 TYR 38 HD2 0.00 0.02 -0.05 -0.04 7.15 7.08 2dbgA8 TYR 38 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80 2dbgA8 ASP 39 H 0.15 0.22 -0.28 -0.55 8.40 7.94 2dbgA8 ASP 39 HA 0.14 0.17 0.76 -0.75 4.63 4.95 2dbgA8 ASP 39 HB2 0.18 -0.03 0.19 -0.04 2.71 3.00 2dbgA8 ASP 39 HB3 0.21 0.01 -0.03 -0.04 2.70 2.85 2dbgA8 LEU 40 H 0.09 0.45 0.17 -0.55 8.37 8.54 2dbgA8 LEU 40 HA 0.02 0.04 0.33 -0.75 4.35 3.99 2dbgA8 LEU 40 HB2 0.02 -0.01 -0.12 -0.04 1.64 1.49 2dbgA8 LEU 40 HB3 0.01 -0.02 -0.12 -0.04 1.64 1.47 2dbgA8 LEU 40 HG 0.14 -0.00 0.01 -0.04 1.64 1.74 2dbgA8 LEU 40 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 2dbgA8 LEU 40 HD23 0.07 -0.01 -0.19 -0.04 0.89 0.73 2dbgA8 GLY 41 H -0.00 0.10 -0.47 -0.55 8.43 7.51 2dbgA8 GLY 41 HA2 -0.06 0.23 0.31 -0.51 4.01 3.98 2dbgA8 GLY 41 HA3 -0.05 0.08 0.56 -0.51 4.01 4.09 2dbgA8 LEU 42 H -0.08 0.15 0.20 -0.55 8.37 8.10 2dbgA8 LEU 42 HA -0.18 0.21 0.84 -0.75 4.35 4.46 2dbgA8 LEU 42 HB2 -0.14 0.05 0.02 -0.04 1.64 1.53 2dbgA8 LEU 42 HB3 -0.29 -0.16 0.09 -0.04 1.64 1.25 2dbgA8 LEU 42 HG -0.15 0.01 -0.52 -0.04 1.64 0.94 2dbgA8 LEU 42 HD13 -0.12 -0.00 -0.16 -0.04 0.93 0.60 2dbgA8 LEU 42 HD23 -0.64 -0.00 -0.15 -0.04 0.89 0.06 2dbgA8 THR 43 H -0.18 0.05 0.15 -0.55 8.28 7.76 2dbgA8 THR 43 HA -0.07 0.33 0.78 -0.75 4.39 4.67 2dbgA8 THR 43 HB -0.05 -0.06 0.22 -0.04 4.32 4.39 2dbgA8 THR 43 HG23 -0.06 0.05 -0.27 -0.04 1.22 0.89 2dbgA8 THR 44 H -0.04 0.23 0.18 -0.55 8.28 8.10 2dbgA8 THR 44 HA -0.04 0.20 0.56 -0.75 4.39 4.36 2dbgA8 THR 44 HB -0.02 0.00 0.07 -0.04 4.32 4.34 2dbgA8 THR 44 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 2dbgA8 LYS 45 H -0.03 0.05 -0.00 -0.55 8.42 7.89 2dbgA8 LYS 45 HA 0.00 0.21 0.57 -0.75 4.32 4.35 2dbgA8 LYS 45 HB2 -0.00 0.04 0.08 -0.04 1.87 1.94 2dbgA8 LYS 45 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.78 2dbgA8 LYS 45 HG2 0.03 -0.00 -0.11 -0.04 1.46 1.34 2dbgA8 LYS 45 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 2dbgA8 LYS 45 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2dbgA8 LYS 45 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2dbgA8 LYS 45 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2dbgA8 LYS 45 HE3 0.03 -0.03 -0.13 -0.04 2.99 2.83 2dbgA8 MET 46 H -0.06 -0.02 -0.23 -0.55 8.47 7.62 2dbgA8 MET 46 HA 0.09 0.16 0.55 -0.75 4.52 4.57 2dbgA8 MET 46 HB2 -0.31 -0.18 0.09 -0.04 2.15 1.72 2dbgA8 MET 46 HB3 -0.65 0.09 0.03 -0.04 2.03 1.46 2dbgA8 MET 46 HG2 0.01 -0.03 -0.06 -0.04 2.63 2.50 2dbgA8 MET 46 HG3 -0.09 -0.02 0.02 -0.04 2.56 2.43 2dbgA8 MET 46 HE3 -0.05 0.01 0.01 -0.04 2.10 2.03 2dbgA8 GLN 47 H -0.11 0.27 -0.25 -0.55 8.47 7.83 2dbgA8 GLN 47 HA -0.15 0.04 0.34 -0.75 4.36 3.83 2dbgA8 GLN 47 HB2 -0.07 0.04 0.16 -0.04 2.15 2.24 2dbgA8 GLN 47 HB3 -0.08 0.02 -0.03 -0.04 2.02 1.89 2dbgA8 GLN 47 HG2 -0.13 -0.04 -0.02 -0.04 2.40 2.16 2dbgA8 GLN 47 HG3 -0.14 -0.05 0.06 -0.04 2.39 2.22 2dbgA8 GLN 47 HE21 -0.08 -0.08 -0.21 -0.04 6.97 6.56 2dbgA8 GLN 47 HE22 -0.04 -0.02 -0.15 -0.04 7.69 7.43 2dbgA8 GLU 48 H 0.01 0.04 -0.69 -0.55 8.60 7.42 2dbgA8 GLU 48 HA 0.06 0.17 0.71 -0.75 4.29 4.48 2dbgA8 GLU 48 HB2 0.03 0.04 0.04 -0.04 2.09 2.17 2dbgA8 GLU 48 HB3 0.05 -0.02 0.04 -0.04 1.99 2.01 2dbgA8 GLU 48 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.27 2dbgA8 GLU 48 HG3 0.01 0.06 -0.02 -0.04 2.34 2.35 2dbgA8 GLU 49 H 0.08 0.08 -0.16 -0.55 8.60 8.06 2dbgA8 GLU 49 HA 0.07 0.08 0.59 -0.75 4.29 4.28 2dbgA8 GLU 49 HB2 0.13 0.08 0.25 -0.04 2.09 2.51 2dbgA8 GLU 49 HB3 0.12 -0.06 -0.01 -0.04 1.99 1.99 2dbgA8 GLU 49 HG2 0.05 -0.02 0.05 -0.04 2.34 2.38 2dbgA8 GLU 49 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 2dbgA8 TYR 50 H 0.28 0.62 -0.06 -0.55 8.29 8.58 2dbgA8 TYR 50 HA -0.01 -0.04 0.45 -0.75 4.56 4.21 2dbgA8 TYR 50 HB2 -0.05 0.18 0.05 -0.04 3.06 3.21 2dbgA8 TYR 50 HB3 -0.05 -0.06 -0.05 -0.04 2.98 2.78 2dbgA8 TYR 50 HD2 -0.04 -0.03 -0.07 -0.04 7.15 6.97 2dbgA8 TYR 50 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.72 2dbgA8 ASN 51 H -0.02 -0.00 0.16 -0.55 8.53 8.13 2dbgA8 ASN 51 HA 0.15 0.37 0.86 -0.75 4.76 5.40 2dbgA8 ASN 51 HB2 0.01 0.16 0.03 -0.04 2.88 3.03 2dbgA8 ASN 51 HB3 0.00 -0.22 0.04 -0.04 2.79 2.57 2dbgA8 ASN 51 HD21 0.03 -0.25 0.10 -0.04 7.03 6.87 2dbgA8 ASN 51 HD22 0.03 0.13 0.08 -0.04 7.74 7.94 2dbgA8 ARG 52 H 0.12 0.25 0.14 -0.55 8.46 8.42 2dbgA8 ARG 52 HA 0.11 0.15 0.39 -0.75 4.34 4.23 2dbgA8 ARG 52 HB2 0.07 -0.06 0.13 -0.04 1.90 2.01 2dbgA8 ARG 52 HB3 0.15 0.01 -0.05 -0.04 1.80 1.86 2dbgA8 ARG 52 HG2 0.25 0.09 -0.05 -0.04 1.67 1.92 2dbgA8 ARG 52 HG3 0.15 -0.02 0.08 -0.04 1.67 1.84 2dbgA8 ARG 52 HD2 0.03 -0.06 0.02 -0.04 3.22 3.17 2dbgA8 ARG 52 HD3 0.03 0.07 -0.10 -0.04 3.22 3.19 2dbgA8 ILE 53 H 0.01 0.16 -0.04 -0.55 8.25 7.82 2dbgA8 ILE 53 HA -0.02 0.09 0.36 -0.75 4.18 3.85 2dbgA8 ILE 53 HB -0.02 0.02 -0.01 -0.04 1.89 1.83 2dbgA8 ILE 53 HG12 0.01 0.06 0.01 -0.04 1.49 1.53 2dbgA8 ILE 53 HG13 0.02 -0.09 0.05 -0.04 1.21 1.14 2dbgA8 ILE 53 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 2dbgA8 ILE 53 HD13 0.00 0.02 0.01 -0.04 0.88 0.88 2dbgA8 LYS 54 H -0.05 0.03 -0.60 -0.55 8.42 7.24 2dbgA8 LYS 54 HA -0.09 0.10 0.40 -0.75 4.32 3.98 2dbgA8 LYS 54 HB2 -0.13 -0.13 0.14 -0.04 1.87 1.71 2dbgA8 LYS 54 HB3 -0.03 0.16 0.09 -0.04 1.79 1.97 2dbgA8 LYS 54 HG2 -1.06 0.04 0.01 -0.04 1.46 0.41 2dbgA8 LYS 54 HG3 -0.33 0.03 -0.00 -0.04 1.46 1.12 2dbgA8 LYS 54 HD2 -0.18 -0.02 -0.01 -0.04 1.69 1.45 2dbgA8 LYS 54 HD3 -0.25 0.00 0.02 -0.04 1.68 1.41 2dbgA8 LYS 54 HE2 -0.37 0.04 -0.02 -0.04 2.99 2.60 2dbgA8 LYS 54 HE3 -0.44 0.02 -0.02 -0.04 2.99 2.51 2dbgA8 ILE 55 H -0.11 0.56 -0.05 -0.55 8.25 8.10 2dbgA8 ILE 55 HA -0.02 0.06 0.38 -0.75 4.18 3.85 2dbgA8 ILE 55 HB -0.85 0.08 0.06 -0.04 1.89 1.14 2dbgA8 ILE 55 HG12 -0.07 0.26 0.02 -0.04 1.49 1.66 2dbgA8 ILE 55 HG13 -0.21 0.02 -0.05 -0.04 1.21 0.92 2dbgA8 ILE 55 HG23 -0.20 -0.01 -0.06 -0.04 0.93 0.62 2dbgA8 ILE 55 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 2dbgA8 THR 56 H -0.24 0.37 -0.38 -0.55 8.28 7.48 2dbgA8 THR 56 HA -0.02 0.08 0.48 -0.75 4.39 4.17 2dbgA8 THR 56 HB -0.02 0.06 0.03 -0.04 4.32 4.34 2dbgA8 THR 56 HG23 0.11 -0.02 -0.12 -0.04 1.22 1.15 2dbgA8 ASP 57 H -0.04 0.44 -0.25 -0.55 8.40 8.00 2dbgA8 ASP 57 HA 0.01 -0.00 0.42 -0.75 4.63 4.31 2dbgA8 ASP 57 HB2 -0.03 0.23 0.22 -0.04 2.71 3.09 2dbgA8 ASP 57 HB3 -0.02 0.04 0.00 -0.04 2.70 2.69 2dbgA8 LEU 58 H 0.01 0.32 -0.37 -0.55 8.37 7.79 2dbgA8 LEU 58 HA 0.02 0.10 0.59 -0.75 4.35 4.32 2dbgA8 LEU 58 HB2 0.05 0.08 0.06 -0.04 1.64 1.79 2dbgA8 LEU 58 HB3 0.04 0.03 0.00 -0.04 1.64 1.67 2dbgA8 LEU 58 HG 0.06 0.06 -0.00 -0.04 1.64 1.71 2dbgA8 LEU 58 HD13 0.21 -0.00 -0.09 -0.04 0.93 1.01 2dbgA8 LEU 58 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 2dbgA8 MET 59 H 0.06 0.35 -0.19 -0.55 8.47 8.14 2dbgA8 MET 59 HA 0.24 0.05 0.34 -0.75 4.52 4.40 2dbgA8 MET 59 HB2 0.14 0.04 0.17 -0.04 2.15 2.46 2dbgA8 MET 59 HB3 0.20 -0.01 0.00 -0.04 2.03 2.18 2dbgA8 MET 59 HG2 0.23 -0.04 0.03 -0.04 2.63 2.81 2dbgA8 MET 59 HG3 0.14 0.26 0.07 -0.04 2.56 2.99 2dbgA8 MET 59 HE3 0.07 0.02 -0.03 -0.04 2.10 2.13 2dbgA8 GLU 60 H 0.08 0.30 -0.54 -0.55 8.60 7.89 2dbgA8 GLU 60 HA 0.11 0.16 0.34 -0.75 4.29 4.14 2dbgA8 GLU 60 HB2 0.07 0.04 0.04 -0.04 2.09 2.20 2dbgA8 GLU 60 HB3 0.05 0.12 0.03 -0.04 1.99 2.14 2dbgA8 GLU 60 HG2 0.07 -0.02 -0.06 -0.04 2.34 2.28 2dbgA8 GLU 60 HG3 0.08 -0.15 -0.03 -0.04 2.34 2.21 2dbgA8 LYS 61 H 0.03 0.26 -0.21 -0.55 8.42 7.95 2dbgA8 LYS 61 HA -0.00 0.01 0.37 -0.75 4.32 3.94 2dbgA8 LYS 61 HB2 -0.01 0.07 0.13 -0.04 1.87 2.02 2dbgA8 LYS 61 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 2dbgA8 LYS 61 HG2 0.00 -0.06 0.03 -0.04 1.46 1.40 2dbgA8 LYS 61 HG3 0.01 0.04 0.12 -0.04 1.46 1.60 2dbgA8 LYS 61 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 2dbgA8 LYS 61 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 2dbgA8 LYS 61 HE2 0.01 0.10 0.06 -0.04 2.99 3.11 2dbgA8 LYS 61 HE3 -0.00 -0.07 -0.08 -0.04 2.99 2.80 2dbgA8 LYS 62 H -0.03 0.60 -0.20 -0.55 8.42 8.23 2dbgA8 LYS 62 HA -0.23 0.07 0.47 -0.75 4.32 3.87 2dbgA8 LYS 62 HB2 -0.13 0.01 0.03 -0.04 1.87 1.73 2dbgA8 LYS 62 HB3 -0.17 -0.01 -0.02 -0.04 1.79 1.55 2dbgA8 LYS 62 HG2 -1.25 -0.04 -0.17 -0.04 1.46 -0.05 2dbgA8 LYS 62 HG3 -0.52 -0.01 0.04 -0.04 1.46 0.93 2dbgA8 LYS 62 HD2 -0.10 0.02 -0.09 -0.04 1.69 1.48 2dbgA8 LYS 62 HD3 -0.04 -0.12 -0.28 -0.04 1.68 1.20 2dbgA8 LYS 62 HE2 -0.14 -0.04 -0.03 -0.04 2.99 2.74 2dbgA8 LYS 62 HE3 -0.05 0.38 -0.14 -0.04 2.99 3.15 2dbgA8 PHE 63 H 0.05 0.29 -0.57 -0.55 8.34 7.56 2dbgA8 PHE 63 HA -0.00 0.13 0.78 -0.75 4.62 4.78 2dbgA8 PHE 63 HB2 0.02 0.17 0.04 -0.04 3.15 3.34 2dbgA8 PHE 63 HB3 -0.00 -0.26 -0.40 -0.04 3.06 2.35 2dbgA8 PHE 63 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.18 2dbgA8 PHE 63 HE2 0.02 -0.04 -0.07 -0.04 7.38 7.25 2dbgA8 PHE 63 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.21 2dbgA8 GLN 64 H 0.03 0.17 -0.11 -0.55 8.47 8.01 2dbgA8 GLN 64 HA 0.05 0.10 0.55 -0.75 4.36 4.30 2dbgA8 GLN 64 HB2 0.01 0.00 0.10 -0.04 2.15 2.22 2dbgA8 GLN 64 HB3 0.02 -0.10 0.02 -0.04 2.02 1.93 2dbgA8 GLN 64 HG2 0.03 0.05 0.01 -0.04 2.40 2.45 2dbgA8 GLN 64 HG3 0.00 0.16 0.06 -0.04 2.39 2.56 2dbgA8 GLN 64 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 2dbgA8 GLN 64 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.65 2dbgA8 GLY 65 H 0.01 0.10 0.21 -0.55 8.43 8.21 2dbgA8 GLY 65 HA2 -0.26 0.01 0.38 -0.51 4.01 3.64 2dbgA8 GLY 65 HA3 -0.15 0.13 0.65 -0.51 4.01 4.12 2dbgA8 VAL 66 H -0.32 0.23 0.20 -0.55 8.24 7.80 2dbgA8 VAL 66 HA -0.28 0.08 0.49 -0.75 4.13 3.66 2dbgA8 VAL 66 HB -0.10 0.02 0.10 -0.04 2.12 2.10 2dbgA8 VAL 66 HG13 -0.28 0.03 0.08 -0.04 0.97 0.76 2dbgA8 VAL 66 HG23 -0.10 0.03 -0.00 -0.04 0.95 0.83 2dbgA8 ALA 67 H -0.06 0.21 -0.42 -0.55 8.40 7.59 2dbgA8 ALA 67 HA -0.04 0.02 0.30 -0.75 4.34 3.86 2dbgA8 ALA 67 HB3 0.16 0.06 -0.10 -0.04 1.41 1.49 2dbgA8 CYS 68 H 0.03 0.32 -0.53 -0.55 8.50 7.77 2dbgA8 CYS 68 HA 0.07 0.09 0.37 -0.75 4.58 4.35 2dbgA8 CYS 68 HB2 0.12 -0.11 -0.12 -0.04 2.97 2.82 2dbgA8 CYS 68 HB3 0.13 0.40 0.04 -0.04 2.97 3.50 2dbgA8 LEU 69 H -0.02 0.23 -0.31 -0.55 8.37 7.73 2dbgA8 LEU 69 HA -0.00 0.08 0.52 -0.75 4.35 4.19 2dbgA8 LEU 69 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 2dbgA8 LEU 69 HB3 0.01 0.02 -0.02 -0.04 1.64 1.60 2dbgA8 LEU 69 HG 0.07 -0.05 0.02 -0.04 1.64 1.63 2dbgA8 LEU 69 HD13 0.17 -0.00 0.04 -0.04 0.93 1.09 2dbgA8 LEU 69 HD23 0.07 0.02 -0.06 -0.04 0.89 0.89 2dbgA8 ASP 70 H -0.07 0.64 0.00 -0.55 8.40 8.42 2dbgA8 ASP 70 HA -0.07 0.03 0.35 -0.75 4.63 4.19 2dbgA8 ASP 70 HB2 -0.07 0.04 0.03 -0.04 2.71 2.68 2dbgA8 ASP 70 HB3 -0.11 0.08 -0.03 -0.04 2.70 2.60 2dbgA8 LYS 71 H -0.19 0.43 -0.51 -0.55 8.42 7.60 2dbgA8 LYS 71 HA -0.26 0.04 0.41 -0.75 4.32 3.76 2dbgA8 LYS 71 HB2 -0.57 0.27 0.13 -0.04 1.87 1.66 2dbgA8 LYS 71 HB3 -0.25 0.00 -0.02 -0.04 1.79 1.48 2dbgA8 LYS 71 HG2 -0.88 -0.00 -0.01 -0.04 1.46 0.53 2dbgA8 LYS 71 HG3 -1.26 0.01 -0.04 -0.04 1.46 0.13 2dbgA8 LYS 71 HD2 -0.16 -0.02 -0.16 -0.04 1.69 1.31 2dbgA8 LYS 71 HD3 -0.20 -0.02 0.01 -0.04 1.68 1.42 2dbgA8 LYS 71 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 2dbgA8 LYS 71 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.87 2dbgA8 LEU 72 H -0.10 0.37 -0.15 -0.55 8.37 7.94 2dbgA8 LEU 72 HA -0.10 0.01 0.39 -0.75 4.35 3.89 2dbgA8 LEU 72 HB2 -0.07 0.08 0.15 -0.04 1.64 1.75 2dbgA8 LEU 72 HB3 -0.09 0.09 0.07 -0.04 1.64 1.67 2dbgA8 LEU 72 HG -0.19 -0.03 -0.09 -0.04 1.64 1.29 2dbgA8 LEU 72 HD13 -0.34 -0.02 -0.02 -0.04 0.93 0.51 2dbgA8 LEU 72 HD23 -0.29 0.01 -0.02 -0.04 0.89 0.55 2dbgA8 ILE 73 H -0.08 0.57 -0.20 -0.55 8.25 7.98 2dbgA8 ILE 73 HA -0.07 0.05 0.33 -0.75 4.18 3.73 2dbgA8 ILE 73 HB -0.06 0.04 0.04 -0.04 1.89 1.87 2dbgA8 ILE 73 HG12 -0.04 -0.01 -0.01 -0.04 1.49 1.39 2dbgA8 ILE 73 HG13 -0.05 0.09 0.04 -0.04 1.21 1.25 2dbgA8 ILE 73 HG23 -0.04 0.00 -0.07 -0.04 0.93 0.78 2dbgA8 ILE 73 HD13 -0.03 -0.05 -0.25 -0.04 0.88 0.50 2dbgA8 GLU 74 H -0.08 0.56 -0.24 -0.55 8.60 8.29 2dbgA8 GLU 74 HA -0.05 0.01 0.37 -0.75 4.29 3.86 2dbgA8 GLU 74 HB2 -0.08 0.20 0.17 -0.04 2.09 2.33 2dbgA8 GLU 74 HB3 -0.09 0.05 0.10 -0.04 1.99 2.01 2dbgA8 GLU 74 HG2 -0.05 -0.04 0.06 -0.04 2.34 2.27 2dbgA8 GLU 74 HG3 -0.06 -0.02 -0.00 -0.04 2.34 2.22 2dbgA8 LEU 75 H -0.08 0.46 -0.29 -0.55 8.37 7.92 2dbgA8 LEU 75 HA -0.05 0.06 0.49 -0.75 4.35 4.10 2dbgA8 LEU 75 HB2 -0.07 0.07 0.07 -0.04 1.64 1.68 2dbgA8 LEU 75 HB3 -0.04 -0.09 0.04 -0.04 1.64 1.50 2dbgA8 LEU 75 HG -0.08 0.17 0.08 -0.04 1.64 1.78 2dbgA8 LEU 75 HD13 -0.05 -0.02 -0.13 -0.04 0.93 0.69 2dbgA8 LEU 75 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 2dbgA8 ALA 76 H -0.07 0.46 -0.33 -0.55 8.40 7.92 2dbgA8 ALA 76 HA -0.03 0.06 0.74 -0.75 4.34 4.36 2dbgA8 ALA 76 HB3 -0.10 -0.02 0.12 -0.04 1.41 1.38 2dbgA8 LYS 77 H -0.03 0.25 -0.68 -0.55 8.42 7.41 2dbgA8 LYS 77 HA -0.03 0.11 0.58 -0.75 4.32 4.22 2dbgA8 LYS 77 HB2 -0.03 0.26 0.13 -0.04 1.87 2.19 2dbgA8 LYS 77 HB3 -0.02 -0.07 -0.05 -0.04 1.79 1.60 2dbgA8 LYS 77 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.33 2dbgA8 LYS 77 HG3 -0.04 0.06 -0.12 -0.04 1.46 1.33 2dbgA8 LYS 77 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.53 2dbgA8 LYS 77 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 2dbgA8 LYS 77 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2dbgA8 LYS 77 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2dbgA8 ASP 78 H -0.01 0.18 -0.15 -0.55 8.40 7.87 2dbgA8 ASP 78 HA 0.01 0.22 0.74 -0.75 4.63 4.84 2dbgA8 ASP 78 HB2 -0.00 0.01 0.03 -0.04 2.71 2.71 2dbgA8 ASP 78 HB3 0.01 -0.00 0.12 -0.04 2.70 2.79 2dbgA8 MET 79 H 0.01 0.33 -0.79 -0.55 8.47 7.47 2dbgA8 MET 79 HA 0.10 0.23 0.90 -0.75 4.52 4.99 2dbgA8 MET 79 HB2 0.01 0.20 0.07 -0.04 2.15 2.38 2dbgA8 MET 79 HB3 0.15 -0.24 0.02 -0.04 2.03 1.92 2dbgA8 MET 79 HG2 0.04 0.02 -0.19 -0.04 2.63 2.46 2dbgA8 MET 79 HG3 0.07 0.00 0.01 -0.04 2.56 2.60 2dbgA8 MET 79 HE3 -0.03 0.02 -0.02 -0.04 2.10 2.03 2dbgA8 PRO 80 HA 0.03 0.15 0.37 -0.51 4.44 4.48 2dbgA8 PRO 80 HB2 0.03 0.03 -0.02 -0.04 2.28 2.28 2dbgA8 PRO 80 HB3 0.03 0.08 0.07 -0.04 2.02 2.16 2dbgA8 PRO 80 HG2 0.06 -0.04 0.08 -0.04 2.03 2.09 2dbgA8 PRO 80 HG3 0.04 0.10 0.07 -0.04 2.03 2.19 2dbgA8 PRO 80 HD2 0.12 0.05 0.27 -0.04 3.68 4.08 2dbgA8 PRO 80 HD3 0.06 0.33 0.09 -0.04 3.65 4.08 2dbgA8 SER 81 H 0.15 0.13 -0.18 -0.55 8.46 8.02 2dbgA8 SER 81 HA 0.08 0.16 0.54 -0.75 4.49 4.52 2dbgA8 SER 81 HB2 0.17 0.04 0.09 -0.04 3.95 4.20 2dbgA8 SER 81 HB3 0.53 -0.02 0.03 -0.04 3.93 4.43 2dbgA8 LEU 82 H 0.05 0.13 -0.37 -0.55 8.37 7.63 2dbgA8 LEU 82 HA -0.12 0.13 0.79 -0.75 4.35 4.40 2dbgA8 LEU 82 HB2 -0.16 0.06 0.12 -0.04 1.64 1.62 2dbgA8 LEU 82 HB3 -0.17 0.01 0.24 -0.04 1.64 1.67 2dbgA8 LEU 82 HG -1.41 -0.11 -0.06 -0.04 1.64 0.02 2dbgA8 LEU 82 HD13 -0.40 0.02 0.01 -0.04 0.93 0.52 2dbgA8 LEU 82 HD23 -0.29 0.01 0.05 -0.04 0.89 0.62 2dbgA8 LYS 83 H -0.00 0.28 -0.74 -0.55 8.42 7.41 2dbgA8 LYS 83 HA -0.02 0.18 0.44 -0.75 4.32 4.16 2dbgA8 LYS 83 HB2 0.01 0.29 0.13 -0.04 1.87 2.25 2dbgA8 LYS 83 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.69 2dbgA8 LYS 83 HG2 -0.00 0.04 0.08 -0.04 1.46 1.53 2dbgA8 LYS 83 HG3 0.00 0.01 0.05 -0.04 1.46 1.47 2dbgA8 LYS 83 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 2dbgA8 LYS 83 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.59 2dbgA8 LYS 83 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2dbgA8 LYS 83 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2dbgA8 ASN 84 H -0.02 0.15 -0.18 -0.55 8.53 7.93 2dbgA8 ASN 84 HA -0.01 0.14 0.57 -0.75 4.76 4.70 2dbgA8 ASN 84 HB2 -0.01 0.04 0.10 -0.04 2.88 2.97 2dbgA8 ASN 84 HB3 -0.02 0.04 0.03 -0.04 2.79 2.80 2dbgA8 ASN 84 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 2dbgA8 ASN 84 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 2dbgA8 LEU 85 H -0.05 0.07 -0.15 -0.55 8.37 7.69 2dbgA8 LEU 85 HA -0.04 0.08 0.37 -0.75 4.35 4.00 2dbgA8 LEU 85 HB2 -0.10 -0.03 0.12 -0.04 1.64 1.60 2dbgA8 LEU 85 HB3 -0.11 0.10 0.04 -0.04 1.64 1.63 2dbgA8 LEU 85 HG -0.07 0.06 -0.01 -0.04 1.64 1.57 2dbgA8 LEU 85 HD13 -0.06 0.02 -0.13 -0.04 0.93 0.71 2dbgA8 LEU 85 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.60 2dbgA8 VAL 86 H -0.05 0.47 -0.24 -0.55 8.24 7.87 2dbgA8 VAL 86 HA -0.05 0.02 0.37 -0.75 4.13 3.72 2dbgA8 VAL 86 HB -0.03 0.04 0.08 -0.04 2.12 2.18 2dbgA8 VAL 86 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 2dbgA8 VAL 86 HG23 -0.05 -0.01 0.10 -0.04 0.95 0.94 2dbgA8 ASN 87 H -0.02 0.27 -0.35 -0.55 8.53 7.87 2dbgA8 ASN 87 HA -0.01 0.06 0.49 -0.75 4.76 4.54 2dbgA8 ASN 87 HB2 -0.01 0.20 0.20 -0.04 2.88 3.22 2dbgA8 ASN 87 HB3 -0.01 0.01 0.12 -0.04 2.79 2.87 2dbgA8 ASN 87 HD21 -0.01 -0.01 -0.24 -0.04 7.03 6.73 2dbgA8 ASN 87 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 2dbgA8 ASN 88 H -0.02 0.78 0.04 -0.55 8.53 8.78 2dbgA8 ASN 88 HA -0.00 0.01 0.40 -0.75 4.76 4.42 2dbgA8 ASN 88 HB2 -0.01 0.10 0.13 -0.04 2.88 3.06 2dbgA8 ASN 88 HB3 -0.01 0.05 0.07 -0.04 2.79 2.86 2dbgA8 ASN 88 HD21 -0.00 0.03 -0.24 -0.04 7.03 6.78 2dbgA8 ASN 88 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2dbgA8 LEU 89 H -0.02 0.66 -0.13 -0.55 8.37 8.34 2dbgA8 LEU 89 HA 0.01 0.00 0.39 -0.75 4.35 3.99 2dbgA8 LEU 89 HB2 -0.03 0.14 0.16 -0.04 1.64 1.88 2dbgA8 LEU 89 HB3 -0.01 -0.11 -0.04 -0.04 1.64 1.44 2dbgA8 LEU 89 HG -0.03 0.05 0.14 -0.04 1.64 1.76 2dbgA8 LEU 89 HD13 -0.06 -0.06 -0.05 -0.04 0.93 0.72 2dbgA8 LEU 89 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.80 2dbgA8 ARG 90 H -0.01 0.49 -0.25 -0.55 8.46 8.13 2dbgA8 ARG 90 HA 0.00 -0.03 0.38 -0.75 4.34 3.93 2dbgA8 ARG 90 HB2 -0.01 0.17 0.18 -0.04 1.90 2.20 2dbgA8 ARG 90 HB3 -0.01 0.06 0.14 -0.04 1.80 1.95 2dbgA8 ARG 90 HG2 -0.00 -0.02 -0.11 -0.04 1.67 1.50 2dbgA8 ARG 90 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.59 2dbgA8 ARG 90 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.22 2dbgA8 ARG 90 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2dbgA8 LYS 91 H 0.00 0.67 -0.15 -0.55 8.42 8.39 2dbgA8 LYS 91 HA 0.01 0.01 0.42 -0.75 4.32 4.00 2dbgA8 LYS 91 HB2 -0.00 0.28 0.17 -0.04 1.87 2.28 2dbgA8 LYS 91 HB3 0.00 0.00 -0.02 -0.04 1.79 1.73 2dbgA8 LYS 91 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 2dbgA8 LYS 91 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2dbgA8 LYS 91 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2dbgA8 LYS 91 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 2dbgA8 LYS 91 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 2dbgA8 LYS 91 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2dbgA8 GLU 92 H 0.01 0.69 -0.15 -0.55 8.60 8.60 2dbgA8 GLU 92 HA 0.01 0.07 0.33 -0.75 4.29 3.94 2dbgA8 GLU 92 HB2 0.02 0.14 0.20 -0.04 2.09 2.40 2dbgA8 GLU 92 HB3 0.02 -0.10 -0.06 -0.04 1.99 1.81 2dbgA8 GLU 92 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 2dbgA8 GLU 92 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 2dbgA8 LYS 93 H 0.04 0.62 -0.17 -0.55 8.42 8.36 2dbgA8 LYS 93 HA 0.16 -0.08 0.34 -0.75 4.32 3.98 2dbgA8 LYS 93 HB2 0.08 -0.01 0.11 -0.04 1.87 2.02 2dbgA8 LYS 93 HB3 0.05 0.19 0.09 -0.04 1.79 2.07 2dbgA8 LYS 93 HG2 0.15 -0.04 0.10 -0.04 1.46 1.63 2dbgA8 LYS 93 HG3 0.05 -0.12 0.06 -0.04 1.46 1.41 2dbgA8 LYS 93 HD2 0.03 0.14 -0.15 -0.04 1.69 1.67 2dbgA8 LYS 93 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.55 2dbgA8 LYS 93 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.84 2dbgA8 LYS 93 HE3 -0.00 0.07 -0.03 -0.04 2.99 2.99 2dbgA8 SER 94 H 0.03 0.32 -0.61 -0.55 8.46 7.66 2dbgA8 SER 94 HA 0.04 -0.02 0.47 -0.75 4.49 4.22 2dbgA8 SER 94 HB2 0.02 0.03 0.13 -0.04 3.95 4.08 2dbgA8 SER 94 HB3 0.02 0.20 0.13 -0.04 3.93 4.24 2dbgA8 LYS 95 H 0.02 0.42 -0.26 -0.55 8.42 8.05 2dbgA8 LYS 95 HA 0.01 0.07 0.86 -0.75 4.32 4.51 2dbgA8 LYS 95 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 2dbgA8 LYS 95 HB3 0.00 0.04 0.15 -0.04 1.79 1.95 2dbgA8 LYS 95 HG2 0.01 0.14 -0.34 -0.04 1.46 1.23 2dbgA8 LYS 95 HG3 0.01 -0.00 -0.14 -0.04 1.46 1.29 2dbgA8 LYS 95 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 2dbgA8 LYS 95 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2dbgA8 LYS 95 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 2dbgA8 LYS 95 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2dbgA8 VAL 96 H 0.01 0.16 -0.13 -0.55 8.24 7.73 2dbgA8 VAL 96 HA -0.05 0.10 0.47 -0.75 4.13 3.91 2dbgA8 VAL 96 HB -0.16 -0.07 0.03 -0.04 2.12 1.88 2dbgA8 VAL 96 HG13 -0.35 -0.05 -0.09 -0.04 0.97 0.44 2dbgA8 VAL 96 HG23 0.01 0.09 -0.00 -0.04 0.95 1.01 2dbgA8 ALA 97 H -0.03 0.03 -0.15 -0.55 8.40 7.70 2dbgA8 ALA 97 HA -0.04 0.21 0.82 -0.75 4.34 4.57 2dbgA8 ALA 97 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 2dbgA8 SER 98 H -0.02 0.06 0.10 -0.55 8.46 8.06 2dbgA8 SER 98 HA -0.01 0.12 0.40 -0.75 4.49 4.24 2dbgA8 SER 98 HB2 -0.01 0.03 -0.42 -0.04 3.95 3.51 2dbgA8 SER 98 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 2dbgA8 GLY 99 H -0.01 0.10 0.01 -0.55 8.43 7.99 2dbgA8 GLY 99 HA2 -0.00 0.06 0.39 -0.51 4.01 3.95 2dbgA8 GLY 99 HA3 -0.00 0.09 0.45 -0.51 4.01 4.03 2dbgA8 PRO 100 HA -0.00 0.07 0.49 -0.51 4.44 4.49 2dbgA8 PRO 100 HB2 -0.00 0.08 -0.02 -0.04 2.28 2.29 2dbgA8 PRO 100 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 2dbgA8 PRO 100 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 2dbgA8 PRO 100 HG3 -0.01 0.08 0.06 -0.04 2.03 2.11 2dbgA8 PRO 100 HD2 -0.01 -0.13 0.15 -0.04 3.68 3.65 2dbgA8 PRO 100 HD3 -0.01 0.19 0.11 -0.04 3.65 3.90 2dbgA8 SER 101 H 0.00 0.15 0.21 -0.55 8.46 8.27 2dbgA8 SER 101 HA 0.01 0.20 0.90 -0.75 4.49 4.85 2dbgA8 SER 101 HB2 0.01 -0.01 0.01 -0.04 3.95 3.91 2dbgA8 SER 101 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 2dbgA8 SER 102 H 0.02 0.18 0.09 -0.55 8.46 8.21 2dbgA8 SER 102 HA 0.02 0.12 0.68 -0.75 4.49 4.56 2dbgA8 SER 102 HB2 0.04 -0.01 0.09 -0.04 3.95 4.03 2dbgA8 SER 102 HB3 0.03 0.02 0.23 -0.04 3.93 4.17 2dbgA8 GLY 103 H 0.01 0.33 0.08 -0.55 8.43 8.30 2dbgA8 GLY 103 HA2 0.01 0.05 0.15 -0.51 4.01 3.71 2dbgA8 GLY 103 HA3 0.01 0.25 0.69 -0.51 4.01 4.45