============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 17 1.000 -4.906 10.519 -0.242 -99.200 -91.000 PHE 41 1.000 3.700 -7.479 0.083 -99.200 -91.000 HIS 46 0.900 6.327 -1.259 -12.506 -99.200 -91.000 PHE 47 1.000 0.142 1.209 -8.614 -99.200 -91.000 PHE 70 1.000 -2.722 -1.581 3.155 -99.200 -91.000 TYR 89 0.840 -10.835 -5.696 0.133 -99.200 -91.000 HIS 91 0.900 -4.326 -8.497 -7.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbhA2 GLY 1 HA2 -0.00 -0.03 0.21 -0.51 4.01 3.68 2dbhA2 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 2dbhA2 SER 2 H -0.00 0.28 0.15 -0.55 8.46 8.35 2dbhA2 SER 2 HA -0.00 0.11 0.58 -0.75 4.49 4.43 2dbhA2 SER 2 HB2 -0.00 0.03 -0.32 -0.04 3.95 3.62 2dbhA2 SER 2 HB3 -0.00 -0.03 -0.12 -0.04 3.93 3.74 2dbhA2 SER 3 H -0.00 0.22 0.17 -0.55 8.46 8.30 2dbhA2 SER 3 HA -0.00 0.20 0.91 -0.75 4.49 4.84 2dbhA2 SER 3 HB2 -0.00 0.01 0.09 -0.04 3.95 4.00 2dbhA2 SER 3 HB3 -0.00 -0.05 -0.07 -0.04 3.93 3.77 2dbhA2 GLY 4 H -0.00 0.20 0.01 -0.55 8.43 8.10 2dbhA2 GLY 4 HA2 -0.00 0.13 0.54 -0.51 4.01 4.17 2dbhA2 GLY 4 HA3 -0.00 0.05 0.36 -0.51 4.01 3.91 2dbhA2 SER 5 H -0.00 0.46 -0.31 -0.55 8.46 8.06 2dbhA2 SER 5 HA -0.00 0.00 0.34 -0.75 4.49 4.08 2dbhA2 SER 5 HB2 -0.00 0.18 0.24 -0.04 3.95 4.32 2dbhA2 SER 5 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 2dbhA2 SER 6 H -0.00 0.19 0.06 -0.55 8.46 8.16 2dbhA2 SER 6 HA -0.00 0.16 0.52 -0.75 4.49 4.41 2dbhA2 SER 6 HB2 -0.00 0.03 -0.53 -0.04 3.95 3.41 2dbhA2 SER 6 HB3 -0.00 -0.04 -0.19 -0.04 3.93 3.65 2dbhA2 GLY 7 H -0.01 0.26 0.09 -0.55 8.43 8.23 2dbhA2 GLY 7 HA2 -0.00 0.13 0.80 -0.51 4.01 4.42 2dbhA2 GLY 7 HA3 -0.01 0.08 0.29 -0.51 4.01 3.87 2dbhA2 SER 8 H -0.00 0.21 0.04 -0.55 8.46 8.16 2dbhA2 SER 8 HA -0.01 0.21 0.74 -0.75 4.49 4.68 2dbhA2 SER 8 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 2dbhA2 SER 8 HB3 -0.00 0.02 0.19 -0.04 3.93 4.09 2dbhA2 SER 9 H -0.01 0.22 -0.65 -0.55 8.46 7.46 2dbhA2 SER 9 HA -0.02 0.07 0.53 -0.75 4.49 4.31 2dbhA2 SER 9 HB2 -0.00 -0.00 -0.36 -0.04 3.95 3.54 2dbhA2 SER 9 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 2dbhA2 ALA 10 H -0.04 0.18 -0.04 -0.55 8.40 7.95 2dbhA2 ALA 10 HA -0.03 0.20 0.79 -0.75 4.34 4.54 2dbhA2 ALA 10 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.35 2dbhA2 LEU 11 H -0.03 0.26 -0.10 -0.55 8.37 7.95 2dbhA2 LEU 11 HA -0.12 0.26 0.92 -0.75 4.35 4.66 2dbhA2 LEU 11 HB2 -0.02 -0.00 0.13 -0.04 1.64 1.71 2dbhA2 LEU 11 HB3 -0.02 0.07 0.15 -0.04 1.64 1.80 2dbhA2 LEU 11 HG -0.08 0.08 -0.34 -0.04 1.64 1.26 2dbhA2 LEU 11 HD13 -0.02 -0.06 -0.22 -0.04 0.93 0.59 2dbhA2 LEU 11 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 2dbhA2 SER 12 H -0.07 0.08 -0.24 -0.55 8.46 7.69 2dbhA2 SER 12 HA -0.01 0.11 0.42 -0.75 4.49 4.25 2dbhA2 SER 12 HB2 -0.02 -0.11 -0.31 -0.04 3.95 3.48 2dbhA2 SER 12 HB3 -0.01 0.03 -0.06 -0.04 3.93 3.85 2dbhA2 ARG 13 H -0.04 0.06 -0.08 -0.55 8.46 7.84 2dbhA2 ARG 13 HA -0.02 0.23 0.72 -0.75 4.34 4.52 2dbhA2 ARG 13 HB2 -0.02 -0.07 0.06 -0.04 1.90 1.82 2dbhA2 ARG 13 HB3 -0.02 0.08 0.17 -0.04 1.80 1.99 2dbhA2 ARG 13 HG2 -0.01 0.04 0.07 -0.04 1.67 1.73 2dbhA2 ARG 13 HG3 -0.01 0.00 -0.02 -0.04 1.67 1.60 2dbhA2 ARG 13 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 2dbhA2 ARG 13 HD3 -0.01 0.03 0.03 -0.04 3.22 3.22 2dbhA2 ASN 14 H -0.05 0.12 -0.68 -0.55 8.53 7.37 2dbhA2 ASN 14 HA -0.08 -0.02 0.29 -0.75 4.76 4.19 2dbhA2 ASN 14 HB2 -0.01 -0.04 -0.20 -0.04 2.88 2.58 2dbhA2 ASN 14 HB3 -0.03 0.17 0.31 -0.04 2.79 3.20 2dbhA2 ASN 14 HD21 -0.03 0.03 0.01 -0.04 7.03 7.01 2dbhA2 ASN 14 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 2dbhA2 GLY 15 H -0.24 0.03 -0.04 -0.55 8.43 7.63 2dbhA2 GLY 15 HA2 -0.11 0.20 0.77 -0.51 4.01 4.36 2dbhA2 GLY 15 HA3 -0.13 0.05 0.41 -0.51 4.01 3.84 2dbhA2 SER 16 H -0.18 0.23 0.16 -0.55 8.46 8.13 2dbhA2 SER 16 HA -0.23 0.26 0.81 -0.75 4.49 4.58 2dbhA2 SER 16 HB2 -0.08 -0.10 0.01 -0.04 3.95 3.74 2dbhA2 SER 16 HB3 -0.04 -0.01 -0.05 -0.04 3.93 3.78 2dbhA2 PHE 17 H 0.05 0.19 0.18 -0.55 8.34 8.21 2dbhA2 PHE 17 HA 0.00 0.15 0.93 -0.75 4.62 4.94 2dbhA2 PHE 17 HB2 -0.00 0.37 0.23 -0.04 3.15 3.70 2dbhA2 PHE 17 HB3 -0.02 -0.08 -0.01 -0.04 3.06 2.91 2dbhA2 PHE 17 HD2 -0.00 0.12 -0.05 -0.04 7.28 7.30 2dbhA2 PHE 17 HE2 0.00 0.03 -0.13 -0.04 7.38 7.24 2dbhA2 PHE 17 HZ 0.00 0.03 -0.07 -0.04 7.32 7.24 2dbhA2 ILE 18 H 0.18 0.30 0.29 -0.55 8.25 8.47 2dbhA2 ILE 18 HA 0.10 0.15 0.97 -0.75 4.18 4.64 2dbhA2 ILE 18 HB 0.12 0.06 0.09 -0.04 1.89 2.11 2dbhA2 ILE 18 HG12 0.04 0.07 -0.17 -0.04 1.49 1.39 2dbhA2 ILE 18 HG13 0.09 -0.09 -0.20 -0.04 1.21 0.97 2dbhA2 ILE 18 HG23 0.22 0.01 -0.03 -0.04 0.93 1.09 2dbhA2 ILE 18 HD13 -0.15 0.03 -0.10 -0.04 0.88 0.62 2dbhA2 THR 19 H 0.08 0.11 0.15 -0.55 8.28 8.07 2dbhA2 THR 19 HA 0.05 0.31 0.89 -0.75 4.39 4.89 2dbhA2 THR 19 HB 0.03 -0.12 0.17 -0.04 4.32 4.36 2dbhA2 THR 19 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 2dbhA2 LYS 20 H 0.03 0.23 0.17 -0.55 8.42 8.29 2dbhA2 LYS 20 HA 0.02 0.17 0.42 -0.75 4.32 4.18 2dbhA2 LYS 20 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 2dbhA2 LYS 20 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 2dbhA2 LYS 20 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 2dbhA2 LYS 20 HG3 0.01 0.03 0.07 -0.04 1.46 1.52 2dbhA2 LYS 20 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2dbhA2 LYS 20 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2dbhA2 LYS 20 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2dbhA2 LYS 20 HE3 0.01 0.02 -0.00 -0.04 2.99 2.99 2dbhA2 GLU 21 H 0.02 0.07 -0.15 -0.55 8.60 7.99 2dbhA2 GLU 21 HA 0.00 0.14 0.42 -0.75 4.29 4.10 2dbhA2 GLU 21 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 2dbhA2 GLU 21 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 2dbhA2 GLU 21 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 2dbhA2 GLU 21 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 2dbhA2 LYS 22 H 0.04 0.06 -0.18 -0.55 8.42 7.78 2dbhA2 LYS 22 HA 0.05 0.10 0.39 -0.75 4.32 4.10 2dbhA2 LYS 22 HB2 0.09 -0.16 0.15 -0.04 1.87 1.91 2dbhA2 LYS 22 HB3 0.17 0.11 -0.06 -0.04 1.79 1.97 2dbhA2 LYS 22 HG2 0.14 0.07 0.03 -0.04 1.46 1.66 2dbhA2 LYS 22 HG3 0.09 0.02 0.05 -0.04 1.46 1.58 2dbhA2 LYS 22 HD2 0.08 -0.09 0.08 -0.04 1.69 1.71 2dbhA2 LYS 22 HD3 0.08 0.08 0.02 -0.04 1.68 1.83 2dbhA2 LYS 22 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 2dbhA2 LYS 22 HE3 0.05 -0.10 0.01 -0.04 2.99 2.91 2dbhA2 LYS 23 H 0.01 0.22 -0.51 -0.55 8.42 7.58 2dbhA2 LYS 23 HA -0.49 0.10 0.44 -0.75 4.32 3.62 2dbhA2 LYS 23 HB2 -0.03 0.09 0.13 -0.04 1.87 2.03 2dbhA2 LYS 23 HB3 -0.12 0.01 0.03 -0.04 1.79 1.66 2dbhA2 LYS 23 HG2 0.19 -0.04 -0.06 -0.04 1.46 1.50 2dbhA2 LYS 23 HG3 0.10 0.17 -0.09 -0.04 1.46 1.60 2dbhA2 LYS 23 HD2 0.06 0.12 0.01 -0.04 1.69 1.83 2dbhA2 LYS 23 HD3 0.20 -0.05 -0.35 -0.04 1.68 1.44 2dbhA2 LYS 23 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 2dbhA2 LYS 23 HE3 0.05 0.03 -0.05 -0.04 2.99 2.97 2dbhA2 ASP 24 H -0.06 0.36 -0.21 -0.55 8.40 7.95 2dbhA2 ASP 24 HA -0.08 0.09 0.66 -0.75 4.63 4.54 2dbhA2 ASP 24 HB2 -0.03 0.14 0.16 -0.04 2.71 2.94 2dbhA2 ASP 24 HB3 -0.03 0.02 0.01 -0.04 2.70 2.66 2dbhA2 THR 25 H -0.04 0.60 -0.01 -0.55 8.28 8.28 2dbhA2 THR 25 HA -0.01 0.03 0.40 -0.75 4.39 4.06 2dbhA2 THR 25 HB 0.02 0.07 0.09 -0.04 4.32 4.47 2dbhA2 THR 25 HG23 0.05 -0.00 -0.01 -0.04 1.22 1.21 2dbhA2 VAL 26 H -0.13 0.27 -0.50 -0.55 8.24 7.33 2dbhA2 VAL 26 HA -0.04 0.10 0.42 -0.75 4.13 3.86 2dbhA2 VAL 26 HB -0.37 0.09 -0.00 -0.04 2.12 1.80 2dbhA2 VAL 26 HG13 -0.14 -0.01 -0.02 -0.04 0.97 0.76 2dbhA2 VAL 26 HG23 -0.30 0.00 0.06 -0.04 0.95 0.67 2dbhA2 LEU 27 H -0.11 0.25 -0.31 -0.55 8.37 7.65 2dbhA2 LEU 27 HA -0.05 0.06 0.53 -0.75 4.35 4.13 2dbhA2 LEU 27 HB2 -0.05 0.10 0.06 -0.04 1.64 1.71 2dbhA2 LEU 27 HB3 -0.04 -0.07 0.06 -0.04 1.64 1.56 2dbhA2 LEU 27 HG -0.14 0.21 0.19 -0.04 1.64 1.86 2dbhA2 LEU 27 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 2dbhA2 LEU 27 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 2dbhA2 ARG 28 H -0.04 0.46 -0.18 -0.55 8.46 8.15 2dbhA2 ARG 28 HA -0.01 0.01 0.37 -0.75 4.34 3.95 2dbhA2 ARG 28 HB2 -0.01 0.05 0.11 -0.04 1.90 2.00 2dbhA2 ARG 28 HB3 -0.00 0.13 0.04 -0.04 1.80 1.92 2dbhA2 ARG 28 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 2dbhA2 ARG 28 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 2dbhA2 ARG 28 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 2dbhA2 ARG 28 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 2dbhA2 GLN 29 H -0.01 0.26 -0.47 -0.55 8.47 7.71 2dbhA2 GLN 29 HA 0.01 0.12 0.54 -0.75 4.36 4.27 2dbhA2 GLN 29 HB2 0.03 0.07 0.06 -0.04 2.15 2.27 2dbhA2 GLN 29 HB3 0.03 0.02 -0.00 -0.04 2.02 2.03 2dbhA2 GLN 29 HG2 0.03 0.01 0.02 -0.04 2.40 2.42 2dbhA2 GLN 29 HG3 0.03 0.02 0.02 -0.04 2.39 2.42 2dbhA2 GLN 29 HE21 0.03 0.04 0.10 -0.04 6.97 7.10 2dbhA2 GLN 29 HE22 0.08 0.00 0.00 -0.04 7.69 7.73 2dbhA2 VAL 30 H -0.01 0.16 -0.29 -0.55 8.24 7.54 2dbhA2 VAL 30 HA 0.00 0.13 0.35 -0.75 4.13 3.86 2dbhA2 VAL 30 HB -0.01 0.01 0.11 -0.04 2.12 2.18 2dbhA2 VAL 30 HG13 0.01 -0.05 -0.02 -0.04 0.97 0.87 2dbhA2 VAL 30 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.88 2dbhA2 ARG 31 H -0.01 0.63 -0.17 -0.55 8.46 8.36 2dbhA2 ARG 31 HA -0.00 -0.06 0.33 -0.75 4.34 3.85 2dbhA2 ARG 31 HB2 -0.01 0.15 0.06 -0.04 1.90 2.06 2dbhA2 ARG 31 HB3 -0.00 -0.06 -0.02 -0.04 1.80 1.68 2dbhA2 ARG 31 HG2 -0.00 -0.08 0.01 -0.04 1.67 1.56 2dbhA2 ARG 31 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 2dbhA2 ARG 31 HD2 -0.02 -0.10 -0.21 -0.04 3.22 2.85 2dbhA2 ARG 31 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.12 2dbhA2 LEU 32 H 0.00 0.22 -0.78 -0.55 8.37 7.27 2dbhA2 LEU 32 HA 0.00 0.02 0.78 -0.75 4.35 4.41 2dbhA2 LEU 32 HB2 0.00 0.12 0.16 -0.04 1.64 1.88 2dbhA2 LEU 32 HB3 0.00 -0.06 0.03 -0.04 1.64 1.57 2dbhA2 LEU 32 HG 0.00 -0.01 -0.10 -0.04 1.64 1.49 2dbhA2 LEU 32 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2dbhA2 LEU 32 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 2dbhA2 ASP 33 H 0.01 0.12 0.06 -0.55 8.40 8.04 2dbhA2 ASP 33 HA 0.01 -0.07 0.38 -0.75 4.63 4.19 2dbhA2 ASP 33 HB2 0.01 -0.12 -0.25 -0.04 2.71 2.31 2dbhA2 ASP 33 HB3 0.01 0.14 0.34 -0.04 2.70 3.14 2dbhA2 PRO 34 HA 0.01 0.11 0.33 -0.51 4.44 4.38 2dbhA2 PRO 34 HB2 0.02 -0.04 -0.02 -0.04 2.28 2.19 2dbhA2 PRO 34 HB3 0.02 -0.07 0.14 -0.04 2.02 2.07 2dbhA2 PRO 34 HG2 0.01 -0.07 0.06 -0.04 2.03 1.99 2dbhA2 PRO 34 HG3 0.01 0.17 0.06 -0.04 2.03 2.23 2dbhA2 PRO 34 HD2 0.01 0.01 0.15 -0.04 3.68 3.80 2dbhA2 PRO 34 HD3 0.01 0.10 0.08 -0.04 3.65 3.79 2dbhA2 CYS 35 H 0.02 0.15 0.18 -0.55 8.50 8.30 2dbhA2 CYS 35 HA 0.02 0.13 0.54 -0.75 4.58 4.51 2dbhA2 CYS 35 HB2 0.02 0.02 -0.14 -0.04 2.97 2.83 2dbhA2 CYS 35 HB3 0.02 -0.08 0.09 -0.04 2.97 2.96 2dbhA2 ASP 36 H 0.02 0.20 0.14 -0.55 8.40 8.22 2dbhA2 ASP 36 HA 0.04 0.08 0.65 -0.75 4.63 4.64 2dbhA2 ASP 36 HB2 0.02 0.06 0.20 -0.04 2.71 2.94 2dbhA2 ASP 36 HB3 0.02 -0.01 0.19 -0.04 2.70 2.85 2dbhA2 LEU 37 H 0.07 0.25 0.19 -0.55 8.37 8.33 2dbhA2 LEU 37 HA 0.01 0.20 0.71 -0.75 4.35 4.51 2dbhA2 LEU 37 HB2 0.18 0.01 0.12 -0.04 1.64 1.91 2dbhA2 LEU 37 HB3 -0.14 0.00 0.13 -0.04 1.64 1.59 2dbhA2 LEU 37 HG 0.03 0.11 -0.14 -0.04 1.64 1.61 2dbhA2 LEU 37 HD13 0.06 0.00 -0.02 -0.04 0.93 0.93 2dbhA2 LEU 37 HD23 -0.05 0.03 -0.10 -0.04 0.89 0.72 2dbhA2 GLN 38 H 0.05 0.17 -0.55 -0.55 8.47 7.59 2dbhA2 GLN 38 HA 0.14 0.12 0.49 -0.75 4.36 4.35 2dbhA2 GLN 38 HB2 0.03 0.01 0.10 -0.04 2.15 2.25 2dbhA2 GLN 38 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 2dbhA2 GLN 38 HG2 0.05 -0.02 0.02 -0.04 2.40 2.41 2dbhA2 GLN 38 HG3 0.03 0.04 0.02 -0.04 2.39 2.43 2dbhA2 GLN 38 HE21 0.04 0.01 -0.12 -0.04 6.97 6.86 2dbhA2 GLN 38 HE22 0.05 0.01 0.01 -0.04 7.69 7.71 2dbhA2 PRO 39 HA -0.06 0.04 0.41 -0.51 4.44 4.32 2dbhA2 PRO 39 HB2 -0.81 0.12 -0.05 -0.04 2.28 1.49 2dbhA2 PRO 39 HB3 -0.27 0.05 0.10 -0.04 2.02 1.86 2dbhA2 PRO 39 HG2 -0.10 0.09 0.05 -0.04 2.03 2.03 2dbhA2 PRO 39 HG3 -0.14 0.12 0.08 -0.04 2.03 2.05 2dbhA2 PRO 39 HD2 -0.00 0.03 0.08 -0.04 3.68 3.74 2dbhA2 PRO 39 HD3 -0.03 0.15 0.14 -0.04 3.65 3.86 2dbhA2 ILE 40 H 0.02 0.11 -0.51 -0.55 8.25 7.32 2dbhA2 ILE 40 HA 0.15 0.12 0.29 -0.75 4.18 3.99 2dbhA2 ILE 40 HB -0.21 0.05 -0.06 -0.04 1.89 1.63 2dbhA2 ILE 40 HG12 0.13 0.15 -0.04 -0.04 1.49 1.69 2dbhA2 ILE 40 HG13 0.05 -0.09 -0.00 -0.04 1.21 1.13 2dbhA2 ILE 40 HG23 -0.20 0.00 -0.08 -0.04 0.93 0.61 2dbhA2 ILE 40 HD13 -0.04 0.03 0.01 -0.04 0.88 0.83 2dbhA2 PHE 41 H 0.11 0.26 -0.51 -0.55 8.34 7.65 2dbhA2 PHE 41 HA 0.03 0.16 0.76 -0.75 4.62 4.81 2dbhA2 PHE 41 HB2 0.02 0.17 0.24 -0.04 3.15 3.55 2dbhA2 PHE 41 HB3 0.02 -0.03 -0.02 -0.04 3.06 2.99 2dbhA2 PHE 41 HD2 0.03 0.06 0.03 -0.04 7.28 7.35 2dbhA2 PHE 41 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.25 2dbhA2 PHE 41 HZ 0.03 -0.06 -0.02 -0.04 7.32 7.22 2dbhA2 ASP 42 H 0.16 0.70 0.19 -0.55 8.40 8.92 2dbhA2 ASP 42 HA 0.11 0.06 0.43 -0.75 4.63 4.48 2dbhA2 ASP 42 HB2 0.07 0.01 0.13 -0.04 2.71 2.88 2dbhA2 ASP 42 HB3 0.08 0.02 -0.04 -0.04 2.70 2.72 2dbhA2 ASP 43 H 0.10 0.46 -0.08 -0.55 8.40 8.34 2dbhA2 ASP 43 HA 0.18 0.02 0.35 -0.75 4.63 4.43 2dbhA2 ASP 43 HB2 0.16 0.16 0.16 -0.04 2.71 3.14 2dbhA2 ASP 43 HB3 0.12 0.04 -0.08 -0.04 2.70 2.74 2dbhA2 MET 44 H 0.11 0.16 -0.83 -0.55 8.47 7.35 2dbhA2 MET 44 HA -0.04 0.10 0.70 -0.75 4.52 4.52 2dbhA2 MET 44 HB2 0.07 0.13 0.07 -0.04 2.15 2.38 2dbhA2 MET 44 HB3 -0.06 -0.09 0.06 -0.04 2.03 1.90 2dbhA2 MET 44 HG2 -0.08 0.08 -0.08 -0.04 2.63 2.51 2dbhA2 MET 44 HG3 -0.16 0.02 0.06 -0.04 2.56 2.44 2dbhA2 MET 44 HE3 -0.43 -0.01 -0.01 -0.04 2.10 1.60 2dbhA2 LEU 45 H 0.16 0.45 -0.04 -0.55 8.37 8.40 2dbhA2 LEU 45 HA 0.10 -0.02 0.38 -0.75 4.35 4.05 2dbhA2 LEU 45 HB2 0.10 0.15 0.25 -0.04 1.64 2.10 2dbhA2 LEU 45 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.56 2dbhA2 LEU 45 HG 0.12 0.16 -0.12 -0.04 1.64 1.76 2dbhA2 LEU 45 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2dbhA2 LEU 45 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2dbhA2 HIS 46 H 0.29 0.25 -0.48 -0.55 8.41 7.93 2dbhA2 HIS 46 HA 0.03 0.09 0.47 -0.75 4.63 4.47 2dbhA2 HIS 46 HB2 0.10 0.07 0.03 -0.04 3.26 3.42 2dbhA2 HIS 46 HB3 -0.09 0.00 -0.10 -0.04 3.20 2.97 2dbhA2 HIS 46 HD2 0.03 0.00 -0.03 -0.04 6.97 6.92 2dbhA2 HIS 46 HE1 -0.03 -0.03 -0.00 -0.04 7.75 7.64 2dbhA2 PHE 47 H 0.50 0.20 -0.36 -0.55 8.34 8.12 2dbhA2 PHE 47 HA 0.03 0.03 0.49 -0.75 4.62 4.42 2dbhA2 PHE 47 HB2 -0.00 0.16 0.17 -0.04 3.15 3.44 2dbhA2 PHE 47 HB3 -0.03 -0.12 0.02 -0.04 3.06 2.89 2dbhA2 PHE 47 HD2 0.00 -0.05 0.07 -0.04 7.28 7.27 2dbhA2 PHE 47 HE2 -0.01 0.04 0.03 -0.04 7.38 7.40 2dbhA2 PHE 47 HZ -0.02 -0.04 -0.00 -0.04 7.32 7.21 2dbhA2 LEU 48 H 0.16 0.35 -0.20 -0.55 8.37 8.14 2dbhA2 LEU 48 HA 0.06 -0.02 0.51 -0.75 4.35 4.14 2dbhA2 LEU 48 HB2 0.05 0.10 -0.03 -0.04 1.64 1.72 2dbhA2 LEU 48 HB3 0.04 -0.14 -0.03 -0.04 1.64 1.47 2dbhA2 LEU 48 HG 0.11 0.22 0.02 -0.04 1.64 1.94 2dbhA2 LEU 48 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.83 2dbhA2 LEU 48 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.83 2dbhA2 ASN 49 H 0.02 0.01 0.15 -0.55 8.53 8.16 2dbhA2 ASN 49 HA 0.00 0.34 0.72 -0.75 4.76 5.07 2dbhA2 ASN 49 HB2 0.01 -0.04 0.15 -0.04 2.88 2.96 2dbhA2 ASN 49 HB3 0.00 -0.13 0.12 -0.04 2.79 2.74 2dbhA2 ASN 49 HD21 -0.00 -0.08 0.05 -0.04 7.03 6.96 2dbhA2 ASN 49 HD22 -0.00 0.04 0.03 -0.04 7.74 7.76 2dbhA2 PRO 50 HA -0.01 0.14 0.37 -0.51 4.44 4.43 2dbhA2 PRO 50 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 2dbhA2 PRO 50 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2dbhA2 PRO 50 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 2dbhA2 PRO 50 HG3 -0.02 0.11 0.11 -0.04 2.03 2.19 2dbhA2 PRO 50 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 2dbhA2 PRO 50 HD3 -0.01 0.27 0.24 -0.04 3.65 4.11 2dbhA2 GLU 51 H -0.00 0.16 -0.14 -0.55 8.60 8.07 2dbhA2 GLU 51 HA -0.00 0.13 0.46 -0.75 4.29 4.13 2dbhA2 GLU 51 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 2dbhA2 GLU 51 HB3 0.00 0.01 -0.01 -0.04 1.99 1.96 2dbhA2 GLU 51 HG2 0.00 0.00 0.01 -0.04 2.34 2.32 2dbhA2 GLU 51 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 2dbhA2 GLU 52 H 0.01 0.06 -0.37 -0.55 8.60 7.75 2dbhA2 GLU 52 HA 0.01 0.12 0.52 -0.75 4.29 4.18 2dbhA2 GLU 52 HB2 0.02 0.01 0.15 -0.04 2.09 2.22 2dbhA2 GLU 52 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 2dbhA2 GLU 52 HG2 0.01 0.07 -0.00 -0.04 2.34 2.38 2dbhA2 GLU 52 HG3 0.01 -0.08 0.03 -0.04 2.34 2.25 2dbhA2 LEU 53 H 0.00 0.59 -0.14 -0.55 8.37 8.28 2dbhA2 LEU 53 HA 0.01 0.05 0.40 -0.75 4.35 4.06 2dbhA2 LEU 53 HB2 -0.01 0.10 0.08 -0.04 1.64 1.76 2dbhA2 LEU 53 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.55 2dbhA2 LEU 53 HG 0.01 0.11 -0.23 -0.04 1.64 1.48 2dbhA2 LEU 53 HD13 -0.03 -0.00 -0.17 -0.04 0.93 0.69 2dbhA2 LEU 53 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2dbhA2 ARG 54 H -0.00 0.29 -0.44 -0.55 8.46 7.76 2dbhA2 ARG 54 HA -0.01 0.06 0.40 -0.75 4.34 4.04 2dbhA2 ARG 54 HB2 -0.00 0.05 0.11 -0.04 1.90 2.02 2dbhA2 ARG 54 HB3 -0.00 0.16 0.09 -0.04 1.80 2.01 2dbhA2 ARG 54 HG2 -0.00 -0.00 -0.04 -0.04 1.67 1.58 2dbhA2 ARG 54 HG3 -0.00 -0.03 -0.06 -0.04 1.67 1.54 2dbhA2 ARG 54 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 2dbhA2 ARG 54 HD3 -0.01 0.01 0.01 -0.04 3.22 3.20 2dbhA2 VAL 55 H 0.01 0.27 -0.36 -0.55 8.24 7.60 2dbhA2 VAL 55 HA 0.01 0.06 0.42 -0.75 4.13 3.86 2dbhA2 VAL 55 HB 0.02 0.13 0.07 -0.04 2.12 2.29 2dbhA2 VAL 55 HG13 0.02 -0.02 0.01 -0.04 0.97 0.94 2dbhA2 VAL 55 HG23 0.01 0.00 0.08 -0.04 0.95 1.00 2dbhA2 ILE 56 H 0.01 0.23 -0.36 -0.55 8.25 7.57 2dbhA2 ILE 56 HA 0.01 0.10 0.71 -0.75 4.18 4.24 2dbhA2 ILE 56 HB -0.00 0.07 0.04 -0.04 1.89 1.95 2dbhA2 ILE 56 HG12 0.06 -0.06 -0.17 -0.04 1.49 1.28 2dbhA2 ILE 56 HG13 0.03 0.09 -0.03 -0.04 1.21 1.27 2dbhA2 ILE 56 HG23 -0.01 0.00 0.00 -0.04 0.93 0.89 2dbhA2 ILE 56 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.81 2dbhA2 GLU 57 H -0.02 0.55 -0.02 -0.55 8.60 8.57 2dbhA2 GLU 57 HA -0.05 0.04 0.34 -0.75 4.29 3.87 2dbhA2 GLU 57 HB2 -0.02 0.05 0.18 -0.04 2.09 2.26 2dbhA2 GLU 57 HB3 -0.02 -0.04 -0.08 -0.04 1.99 1.81 2dbhA2 GLU 57 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.27 2dbhA2 GLU 57 HG3 -0.03 -0.00 -0.07 -0.04 2.34 2.19 2dbhA2 GLU 58 H -0.01 0.24 -0.49 -0.55 8.60 7.79 2dbhA2 GLU 58 HA -0.01 0.00 0.34 -0.75 4.29 3.86 2dbhA2 GLU 58 HB2 -0.00 0.11 0.01 -0.04 2.09 2.17 2dbhA2 GLU 58 HB3 -0.01 -0.07 -0.06 -0.04 1.99 1.82 2dbhA2 GLU 58 HG2 -0.01 0.08 0.04 -0.04 2.34 2.41 2dbhA2 GLU 58 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 2dbhA2 ILE 59 H -0.02 0.16 -0.39 -0.55 8.25 7.46 2dbhA2 ILE 59 HA -0.01 -0.02 0.44 -0.75 4.18 3.84 2dbhA2 ILE 59 HB -0.02 0.15 0.10 -0.04 1.89 2.09 2dbhA2 ILE 59 HG12 0.01 -0.09 -0.04 -0.04 1.49 1.33 2dbhA2 ILE 59 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 2dbhA2 ILE 59 HG23 0.00 -0.07 -0.31 -0.04 0.93 0.51 2dbhA2 ILE 59 HD13 0.02 0.05 0.07 -0.04 0.88 0.98 2dbhA2 PRO 60 HA -0.04 0.16 0.46 -0.51 4.44 4.51 2dbhA2 PRO 60 HB2 -0.02 -0.05 0.00 -0.04 2.28 2.17 2dbhA2 PRO 60 HB3 -0.02 0.08 0.11 -0.04 2.02 2.15 2dbhA2 PRO 60 HG2 -0.01 -0.15 0.16 -0.04 2.03 1.99 2dbhA2 PRO 60 HG3 -0.01 0.05 0.13 -0.04 2.03 2.16 2dbhA2 PRO 60 HD2 -0.01 -0.06 0.26 -0.04 3.68 3.83 2dbhA2 PRO 60 HD3 -0.01 0.47 0.39 -0.04 3.65 4.46 2dbhA2 GLN 61 H -0.01 0.07 0.02 -0.55 8.47 8.01 2dbhA2 GLN 61 HA -0.00 0.09 0.40 -0.75 4.36 4.09 2dbhA2 GLN 61 HB2 0.01 -0.06 0.02 -0.04 2.15 2.07 2dbhA2 GLN 61 HB3 0.01 -0.13 0.13 -0.04 2.02 1.99 2dbhA2 GLN 61 HG2 -0.00 0.04 0.11 -0.04 2.40 2.51 2dbhA2 GLN 61 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 2dbhA2 GLN 61 HE21 0.00 -0.00 0.04 -0.04 6.97 6.97 2dbhA2 GLN 61 HE22 0.00 0.04 0.03 -0.04 7.69 7.72 2dbhA2 ALA 62 H 0.02 0.10 0.20 -0.55 8.40 8.18 2dbhA2 ALA 62 HA 0.04 0.28 0.65 -0.75 4.34 4.56 2dbhA2 ALA 62 HB3 0.11 0.03 0.11 -0.04 1.41 1.61 2dbhA2 GLU 63 H 0.05 0.07 0.09 -0.55 8.60 8.26 2dbhA2 GLU 63 HA 0.05 0.15 0.41 -0.75 4.29 4.14 2dbhA2 GLU 63 HB2 0.02 -0.04 0.16 -0.04 2.09 2.19 2dbhA2 GLU 63 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 2dbhA2 GLU 63 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 2dbhA2 GLU 63 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2dbhA2 ASP 64 H 0.03 0.05 -0.19 -0.55 8.40 7.74 2dbhA2 ASP 64 HA 0.02 0.09 0.35 -0.75 4.63 4.33 2dbhA2 ASP 64 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.61 2dbhA2 ASP 64 HB3 0.02 0.09 -0.08 -0.04 2.70 2.69 2dbhA2 LYS 65 H 0.06 0.07 -0.78 -0.55 8.42 7.22 2dbhA2 LYS 65 HA 0.05 0.08 0.40 -0.75 4.32 4.10 2dbhA2 LYS 65 HB2 0.02 0.05 0.20 -0.04 1.87 2.10 2dbhA2 LYS 65 HB3 -0.07 -0.06 -0.02 -0.04 1.79 1.60 2dbhA2 LYS 65 HG2 -0.14 -0.08 0.05 -0.04 1.46 1.25 2dbhA2 LYS 65 HG3 -0.06 0.01 -0.01 -0.04 1.46 1.37 2dbhA2 LYS 65 HD2 -0.13 0.25 -0.08 -0.04 1.69 1.69 2dbhA2 LYS 65 HD3 -0.29 -0.20 -0.01 -0.04 1.68 1.14 2dbhA2 LYS 65 HE2 -0.38 -0.12 -0.06 -0.04 2.99 2.39 2dbhA2 LYS 65 HE3 -0.19 0.11 -0.01 -0.04 2.99 2.86 2dbhA2 LEU 66 H 0.29 0.55 -0.08 -0.55 8.37 8.59 2dbhA2 LEU 66 HA 0.31 0.03 0.39 -0.75 4.35 4.33 2dbhA2 LEU 66 HB2 0.13 0.11 0.15 -0.04 1.64 1.99 2dbhA2 LEU 66 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.60 2dbhA2 LEU 66 HG 0.04 -0.03 0.02 -0.04 1.64 1.63 2dbhA2 LEU 66 HD13 -0.69 0.00 -0.02 -0.04 0.93 0.17 2dbhA2 LEU 66 HD23 -0.13 -0.00 -0.05 -0.04 0.89 0.66 2dbhA2 ASP 67 H 0.06 0.34 -0.47 -0.55 8.40 7.78 2dbhA2 ASP 67 HA -0.09 0.05 0.40 -0.75 4.63 4.24 2dbhA2 ASP 67 HB2 -0.01 0.06 0.10 -0.04 2.71 2.82 2dbhA2 ASP 67 HB3 0.02 0.14 0.06 -0.04 2.70 2.88 2dbhA2 ARG 68 H 0.09 0.47 -0.25 -0.55 8.46 8.23 2dbhA2 ARG 68 HA 0.08 0.03 0.56 -0.75 4.34 4.25 2dbhA2 ARG 68 HB2 0.05 0.09 0.13 -0.04 1.90 2.13 2dbhA2 ARG 68 HB3 0.08 0.10 0.04 -0.04 1.80 1.98 2dbhA2 ARG 68 HG2 0.04 -0.03 -0.17 -0.04 1.67 1.47 2dbhA2 ARG 68 HG3 0.05 -0.11 0.07 -0.04 1.67 1.64 2dbhA2 ARG 68 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 2dbhA2 ARG 68 HD3 0.02 0.28 -0.04 -0.04 3.22 3.45 2dbhA2 LEU 69 H 0.20 0.45 -0.18 -0.55 8.37 8.29 2dbhA2 LEU 69 HA 0.12 0.01 0.37 -0.75 4.35 4.10 2dbhA2 LEU 69 HB2 0.32 0.07 0.10 -0.04 1.64 2.10 2dbhA2 LEU 69 HB3 0.34 0.16 0.10 -0.04 1.64 2.19 2dbhA2 LEU 69 HG -0.04 -0.05 -0.04 -0.04 1.64 1.47 2dbhA2 LEU 69 HD13 0.12 -0.02 0.00 -0.04 0.93 0.99 2dbhA2 LEU 69 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 2dbhA2 PHE 70 H 0.41 0.36 -0.49 -0.55 8.34 8.06 2dbhA2 PHE 70 HA -0.01 0.07 0.54 -0.75 4.62 4.46 2dbhA2 PHE 70 HB2 0.00 0.17 0.06 -0.04 3.15 3.34 2dbhA2 PHE 70 HB3 -0.00 -0.08 -0.06 -0.04 3.06 2.88 2dbhA2 PHE 70 HD2 -0.02 -0.01 -0.08 -0.04 7.28 7.12 2dbhA2 PHE 70 HE2 -0.10 -0.02 -0.07 -0.04 7.38 7.15 2dbhA2 PHE 70 HZ -0.15 0.05 -0.03 -0.04 7.32 7.15 2dbhA2 GLU 71 H 0.16 0.25 -0.27 -0.55 8.60 8.19 2dbhA2 GLU 71 HA 0.09 0.03 0.38 -0.75 4.29 4.04 2dbhA2 GLU 71 HB2 0.08 0.10 0.23 -0.04 2.09 2.46 2dbhA2 GLU 71 HB3 0.06 0.04 0.05 -0.04 1.99 2.09 2dbhA2 GLU 71 HG2 0.05 -0.02 0.04 -0.04 2.34 2.37 2dbhA2 GLU 71 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 2dbhA2 ILE 72 H 0.06 0.47 -0.17 -0.55 8.25 8.06 2dbhA2 ILE 72 HA 0.03 0.12 0.49 -0.75 4.18 4.06 2dbhA2 ILE 72 HB 0.03 0.01 0.08 -0.04 1.89 1.97 2dbhA2 ILE 72 HG12 0.03 -0.02 -0.01 -0.04 1.49 1.45 2dbhA2 ILE 72 HG13 0.05 0.16 0.07 -0.04 1.21 1.45 2dbhA2 ILE 72 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 2dbhA2 ILE 72 HD13 0.04 -0.03 -0.00 -0.04 0.88 0.84 2dbhA2 ILE 73 H -0.01 0.40 -0.08 -0.55 8.25 8.02 2dbhA2 ILE 73 HA -0.07 0.01 0.35 -0.75 4.18 3.72 2dbhA2 ILE 73 HB -0.20 0.10 0.07 -0.04 1.89 1.82 2dbhA2 ILE 73 HG12 -0.05 -0.07 -0.01 -0.04 1.49 1.32 2dbhA2 ILE 73 HG13 -0.04 0.15 0.16 -0.04 1.21 1.43 2dbhA2 ILE 73 HG23 -0.19 -0.01 -0.17 -0.04 0.93 0.51 2dbhA2 ILE 73 HD13 -0.17 -0.02 0.00 -0.04 0.88 0.66 2dbhA2 GLY 74 H 0.00 0.34 -0.68 -0.55 8.43 7.55 2dbhA2 GLY 74 HA2 0.04 -0.12 0.38 -0.51 4.01 3.80 2dbhA2 GLY 74 HA3 0.08 0.19 0.30 -0.51 4.01 4.07 2dbhA2 VAL 75 H 0.03 0.47 -0.60 -0.55 8.24 7.59 2dbhA2 VAL 75 HA 0.23 0.10 0.85 -0.75 4.13 4.56 2dbhA2 VAL 75 HB 0.09 -0.03 0.21 -0.04 2.12 2.34 2dbhA2 VAL 75 HG13 0.09 0.02 -0.07 -0.04 0.97 0.96 2dbhA2 VAL 75 HG23 0.04 0.08 0.05 -0.04 0.95 1.09 2dbhA2 LYS 76 H -0.13 0.38 -0.27 -0.55 8.42 7.84 2dbhA2 LYS 76 HA -0.05 0.19 0.88 -0.75 4.32 4.59 2dbhA2 LYS 76 HB2 -0.08 0.05 0.10 -0.04 1.87 1.90 2dbhA2 LYS 76 HB3 -0.16 -0.15 0.20 -0.04 1.79 1.65 2dbhA2 LYS 76 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.34 2dbhA2 LYS 76 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 2dbhA2 LYS 76 HD2 -0.02 -0.11 -0.03 -0.04 1.69 1.50 2dbhA2 LYS 76 HD3 0.01 0.06 -0.02 -0.04 1.68 1.69 2dbhA2 LYS 76 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 2dbhA2 LYS 76 HE3 -0.03 -0.05 -0.07 -0.04 2.99 2.80 2dbhA2 SER 77 H -0.50 0.30 0.22 -0.55 8.46 7.94 2dbhA2 SER 77 HA -0.93 0.17 0.37 -0.75 4.49 3.35 2dbhA2 SER 77 HB2 -0.16 0.04 -0.33 -0.04 3.95 3.46 2dbhA2 SER 77 HB3 -0.16 -0.28 0.08 -0.04 3.93 3.53 2dbhA2 GLN 78 H -0.19 0.28 0.17 -0.55 8.47 8.18 2dbhA2 GLN 78 HA -0.06 0.10 0.53 -0.75 4.36 4.18 2dbhA2 GLN 78 HB2 0.34 0.05 0.14 -0.04 2.15 2.64 2dbhA2 GLN 78 HB3 0.08 0.06 0.03 -0.04 2.02 2.14 2dbhA2 GLN 78 HG2 0.08 -0.00 0.05 -0.04 2.40 2.48 2dbhA2 GLN 78 HG3 0.22 0.01 0.10 -0.04 2.39 2.68 2dbhA2 GLN 78 HE21 0.20 0.01 -0.01 -0.04 6.97 7.12 2dbhA2 GLN 78 HE22 0.07 0.03 -0.04 -0.04 7.69 7.70 2dbhA2 GLU 79 H -0.08 0.09 -0.16 -0.55 8.60 7.90 2dbhA2 GLU 79 HA 0.00 0.13 0.41 -0.75 4.29 4.08 2dbhA2 GLU 79 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 2dbhA2 GLU 79 HB3 0.03 0.08 -0.09 -0.04 1.99 1.97 2dbhA2 GLU 79 HG2 0.04 0.06 0.01 -0.04 2.34 2.40 2dbhA2 GLU 79 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 2dbhA2 ALA 80 H -0.12 0.07 -0.40 -0.55 8.40 7.40 2dbhA2 ALA 80 HA -0.07 0.22 0.76 -0.75 4.34 4.50 2dbhA2 ALA 80 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 2dbhA2 SER 81 H -0.22 0.47 0.10 -0.55 8.46 8.27 2dbhA2 SER 81 HA -0.20 0.09 0.36 -0.75 4.49 3.98 2dbhA2 SER 81 HB2 -0.16 0.09 0.06 -0.04 3.95 3.91 2dbhA2 SER 81 HB3 -0.10 -0.08 0.21 -0.04 3.93 3.92 2dbhA2 GLN 82 H -0.07 0.45 -0.04 -0.55 8.47 8.27 2dbhA2 GLN 82 HA -0.03 0.05 0.40 -0.75 4.36 4.03 2dbhA2 GLN 82 HB2 -0.01 0.28 0.20 -0.04 2.15 2.57 2dbhA2 GLN 82 HB3 -0.03 0.03 -0.06 -0.04 2.02 1.92 2dbhA2 GLN 82 HG2 0.02 -0.01 0.06 -0.04 2.40 2.43 2dbhA2 GLN 82 HG3 0.01 0.01 0.02 -0.04 2.39 2.40 2dbhA2 GLN 82 HE21 0.03 0.01 0.03 -0.04 6.97 7.00 2dbhA2 GLN 82 HE22 0.03 0.00 0.03 -0.04 7.69 7.71 2dbhA2 THR 83 H -0.13 0.17 -0.58 -0.55 8.28 7.19 2dbhA2 THR 83 HA -0.15 0.03 0.47 -0.75 4.39 3.99 2dbhA2 THR 83 HB -0.42 0.10 0.06 -0.04 4.32 4.02 2dbhA2 THR 83 HG23 -0.26 -0.01 0.01 -0.04 1.22 0.92 2dbhA2 LEU 84 H -0.28 0.46 -0.28 -0.55 8.37 7.72 2dbhA2 LEU 84 HA -0.38 0.06 0.41 -0.75 4.35 3.69 2dbhA2 LEU 84 HB2 -0.41 0.05 0.09 -0.04 1.64 1.32 2dbhA2 LEU 84 HB3 -0.43 0.11 0.14 -0.04 1.64 1.42 2dbhA2 LEU 84 HG -1.38 -0.02 -0.20 -0.04 1.64 -0.00 2dbhA2 LEU 84 HD13 -0.44 -0.01 0.02 -0.04 0.93 0.46 2dbhA2 LEU 84 HD23 -1.01 0.00 -0.12 -0.04 0.89 -0.27 2dbhA2 LEU 85 H -0.21 0.31 -0.36 -0.55 8.37 7.57 2dbhA2 LEU 85 HA -0.19 0.14 0.68 -0.75 4.35 4.22 2dbhA2 LEU 85 HB2 -0.04 0.07 0.10 -0.04 1.64 1.73 2dbhA2 LEU 85 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 2dbhA2 LEU 85 HG -0.14 0.04 -0.06 -0.04 1.64 1.44 2dbhA2 LEU 85 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 2dbhA2 LEU 85 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.96 2dbhA2 ASP 86 H -0.14 0.53 0.02 -0.55 8.40 8.26 2dbhA2 ASP 86 HA -0.01 0.05 0.47 -0.75 4.63 4.38 2dbhA2 ASP 86 HB2 -0.04 0.06 0.14 -0.04 2.71 2.84 2dbhA2 ASP 86 HB3 -0.11 0.02 0.12 -0.04 2.70 2.69 2dbhA2 SER 87 H -0.25 0.54 -0.25 -0.55 8.46 7.95 2dbhA2 SER 87 HA -0.55 0.01 0.32 -0.75 4.49 3.52 2dbhA2 SER 87 HB2 -0.28 0.11 0.09 -0.04 3.95 3.83 2dbhA2 SER 87 HB3 -0.27 0.07 0.01 -0.04 3.93 3.70 2dbhA2 VAL 88 H -0.34 0.22 -0.65 -0.55 8.24 6.92 2dbhA2 VAL 88 HA -0.17 0.02 0.42 -0.75 4.13 3.65 2dbhA2 VAL 88 HB -0.78 0.11 0.13 -0.04 2.12 1.54 2dbhA2 VAL 88 HG13 -0.16 -0.02 -0.03 -0.04 0.97 0.72 2dbhA2 VAL 88 HG23 -0.14 0.00 0.12 -0.04 0.95 0.89 2dbhA2 TYR 89 H -0.51 0.31 -0.07 -0.55 8.29 7.47 2dbhA2 TYR 89 HA -0.02 0.24 0.51 -0.75 4.56 4.54 2dbhA2 TYR 89 HB2 -0.04 0.01 0.04 -0.04 3.06 3.03 2dbhA2 TYR 89 HB3 -0.02 0.04 0.02 -0.04 2.98 2.98 2dbhA2 TYR 89 HD2 -0.02 -0.00 -0.08 -0.04 7.15 7.01 2dbhA2 TYR 89 HE2 -0.00 -0.04 -0.07 -0.04 6.85 6.70 2dbhA2 SER 90 H -0.09 0.68 -0.09 -0.55 8.46 8.41 2dbhA2 SER 90 HA 0.01 0.01 0.31 -0.75 4.49 4.08 2dbhA2 SER 90 HB2 -0.09 -0.03 0.03 -0.04 3.95 3.82 2dbhA2 SER 90 HB3 -0.36 -0.03 0.02 -0.04 3.93 3.52 2dbhA2 HIS 91 H -0.13 0.22 -0.63 -0.55 8.41 7.32 2dbhA2 HIS 91 HA 0.00 0.09 0.73 -0.75 4.63 4.70 2dbhA2 HIS 91 HB2 -0.04 0.12 0.11 -0.04 3.26 3.41 2dbhA2 HIS 91 HB3 -0.01 -0.13 0.01 -0.04 3.20 3.03 2dbhA2 HIS 91 HD2 -0.06 -0.13 -0.37 -0.04 6.97 6.36 2dbhA2 HIS 91 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.59 2dbhA2 LEU 92 H 0.07 0.50 -0.05 -0.55 8.37 8.35 2dbhA2 LEU 92 HA 0.06 0.13 0.90 -0.75 4.35 4.69 2dbhA2 LEU 92 HB2 0.06 0.15 0.26 -0.04 1.64 2.06 2dbhA2 LEU 92 HB3 0.05 -0.11 0.08 -0.04 1.64 1.62 2dbhA2 LEU 92 HG 0.05 -0.00 0.01 -0.04 1.64 1.65 2dbhA2 LEU 92 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 2dbhA2 LEU 92 HD23 0.04 0.04 -0.09 -0.04 0.89 0.84 2dbhA2 PRO 93 HA 0.05 0.26 0.47 -0.51 4.44 4.71 2dbhA2 PRO 93 HB2 0.02 -0.02 -0.03 -0.04 2.28 2.22 2dbhA2 PRO 93 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 2dbhA2 PRO 93 HG2 0.03 -0.05 0.08 -0.04 2.03 2.04 2dbhA2 PRO 93 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 2dbhA2 PRO 93 HD2 0.04 0.01 0.33 -0.04 3.68 4.02 2dbhA2 PRO 93 HD3 0.06 0.37 -0.07 -0.04 3.65 3.96 2dbhA2 ASP 94 H 0.04 0.12 -0.19 -0.55 8.40 7.82 2dbhA2 ASP 94 HA 0.02 0.04 0.29 -0.75 4.63 4.23 2dbhA2 ASP 94 HB2 0.03 0.01 -0.01 -0.04 2.71 2.69 2dbhA2 ASP 94 HB3 0.02 0.06 0.02 -0.04 2.70 2.75 2dbhA2 LEU 95 H 0.06 0.18 -0.54 -0.55 8.37 7.53 2dbhA2 LEU 95 HA 0.04 0.08 0.46 -0.75 4.35 4.17 2dbhA2 LEU 95 HB2 0.26 0.09 -0.02 -0.04 1.64 1.93 2dbhA2 LEU 95 HB3 0.16 -0.07 0.02 -0.04 1.64 1.71 2dbhA2 LEU 95 HG 0.08 0.00 0.00 -0.04 1.64 1.69 2dbhA2 LEU 95 HD13 0.06 0.00 -0.07 -0.04 0.93 0.88 2dbhA2 LEU 95 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 2dbhA2 LEU 96 H 0.04 0.26 -0.28 -0.55 8.37 7.85 2dbhA2 LEU 96 HA -0.10 0.07 0.85 -0.75 4.35 4.42 2dbhA2 LEU 96 HB2 -0.15 -0.06 -0.02 -0.04 1.64 1.37 2dbhA2 LEU 96 HB3 -0.11 0.00 0.03 -0.04 1.64 1.52 2dbhA2 LEU 96 HG -0.50 0.05 -0.04 -0.04 1.64 1.11 2dbhA2 LEU 96 HD13 -0.70 -0.03 -0.03 -0.04 0.93 0.12 2dbhA2 LEU 96 HD23 -0.17 0.01 0.04 -0.04 0.89 0.73 2dbhA2 SER 97 H -0.04 0.09 0.05 -0.55 8.46 8.01 2dbhA2 SER 97 HA -0.01 0.25 0.89 -0.75 4.49 4.86 2dbhA2 SER 97 HB2 -0.01 0.13 -0.08 -0.04 3.95 3.95 2dbhA2 SER 97 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.84 2dbhA2 GLY 98 H -0.01 0.15 -0.04 -0.55 8.43 7.99 2dbhA2 GLY 98 HA2 -0.02 0.00 0.35 -0.51 4.01 3.83 2dbhA2 GLY 98 HA3 -0.02 0.14 0.47 -0.51 4.01 4.09 2dbhA2 PRO 99 HA -0.00 0.01 0.44 -0.51 4.44 4.38 2dbhA2 PRO 99 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 2dbhA2 PRO 99 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 2dbhA2 PRO 99 HG2 0.00 0.04 0.14 -0.04 2.03 2.18 2dbhA2 PRO 99 HG3 0.00 0.08 0.07 -0.04 2.03 2.13 2dbhA2 PRO 99 HD2 -0.01 0.04 0.06 -0.04 3.68 3.74 2dbhA2 PRO 99 HD3 -0.01 0.16 0.05 -0.04 3.65 3.81 2dbhA2 SER 100 H -0.00 0.02 0.29 -0.55 8.46 8.22 2dbhA2 SER 100 HA -0.00 0.12 0.50 -0.75 4.49 4.35 2dbhA2 SER 100 HB2 -0.00 -0.03 -0.05 -0.04 3.95 3.83 2dbhA2 SER 100 HB3 -0.00 0.00 0.02 -0.04 3.93 3.91 2dbhA2 SER 101 H -0.00 0.16 0.22 -0.55 8.46 8.28 2dbhA2 SER 101 HA -0.00 0.13 0.54 -0.75 4.49 4.41 2dbhA2 SER 101 HB2 -0.00 0.03 0.14 -0.04 3.95 4.08 2dbhA2 SER 101 HB3 -0.00 -0.05 0.18 -0.04 3.93 4.02 2dbhA2 GLY 102 H -0.00 0.10 0.01 -0.55 8.43 7.99 2dbhA2 GLY 102 HA2 -0.00 0.29 0.59 -0.51 4.01 4.38 2dbhA2 GLY 102 HA3 -0.00 0.05 0.13 -0.51 4.01 3.68