============================================================================= 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 4 1.000 5.362 8.352 -9.543 -99.200 -91.000 PHE 17 1.000 0.042 4.951 -4.160 -99.200 -91.000 TYR 24 0.840 4.250 4.824 13.645 -99.200 -91.000 PHE 44 1.000 6.811 -2.493 0.466 -99.200 -91.000 HIS 52 0.900 4.262 19.733 -4.791 -99.200 -91.000 TYR 59 0.840 -6.711 12.539 -6.767 -99.200 -91.000 PHE 73 1.000 -5.243 2.104 -3.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jhbA6 ALA 2 HA -1.28 -0.15 0.11 -0.75 4.34 2.26 1jhbA6 ALA 2 HB3 -0.34 -0.02 -0.07 -0.04 1.41 0.93 1jhbA6 GLN 3 H -0.04 0.02 -0.01 -0.55 8.47 7.90 1jhbA6 GLN 3 HA 0.22 0.10 0.29 -0.75 4.36 4.21 1jhbA6 GLN 3 HB2 0.10 -0.03 0.05 -0.04 2.15 2.23 1jhbA6 GLN 3 HB3 0.15 0.06 0.09 -0.04 2.02 2.28 1jhbA6 GLN 3 HG2 0.05 -0.01 -0.03 -0.04 2.40 2.37 1jhbA6 GLN 3 HG3 0.04 -0.06 -0.08 -0.04 2.39 2.25 1jhbA6 GLN 3 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 1jhbA6 GLN 3 HE22 0.09 0.08 0.03 -0.04 7.69 7.85 1jhbA6 GLU 4 H 0.09 0.15 0.15 -0.55 8.60 8.45 1jhbA6 GLU 4 HA 0.03 0.12 0.12 -0.75 4.29 3.80 1jhbA6 GLU 4 HB2 0.06 0.01 0.16 -0.04 2.09 2.28 1jhbA6 GLU 4 HB3 0.07 0.01 0.09 -0.04 1.99 2.11 1jhbA6 GLU 4 HG2 0.03 0.03 0.02 -0.04 2.34 2.37 1jhbA6 GLU 4 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 1jhbA6 PHE 5 H 0.18 0.02 -0.22 -0.55 8.34 7.77 1jhbA6 PHE 5 HA 0.01 0.11 0.35 -0.75 4.62 4.34 1jhbA6 PHE 5 HB2 0.01 -0.04 0.05 -0.04 3.15 3.13 1jhbA6 PHE 5 HB3 -0.01 -0.04 -0.02 -0.04 3.06 2.95 1jhbA6 PHE 5 HD2 0.04 -0.00 -0.14 -0.04 7.28 7.14 1jhbA6 PHE 5 HE2 0.06 0.01 -0.04 -0.04 7.38 7.36 1jhbA6 PHE 5 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 1jhbA6 VAL 6 H 0.01 0.56 -0.18 -0.55 8.24 8.08 1jhbA6 VAL 6 HA -0.03 0.00 0.43 -0.75 4.13 3.78 1jhbA6 VAL 6 HB -0.30 0.18 -0.20 -0.04 2.12 1.75 1jhbA6 VAL 6 HG13 -0.44 0.03 -0.17 -0.04 0.97 0.35 1jhbA6 VAL 6 HG23 -0.84 -0.05 -0.07 -0.04 0.95 -0.05 1jhbA6 ASN 7 H -0.10 0.21 -0.29 -0.55 8.53 7.80 1jhbA6 ASN 7 HA -0.11 0.06 0.27 -0.75 4.76 4.22 1jhbA6 ASN 7 HB2 -0.03 -0.06 0.09 -0.04 2.88 2.84 1jhbA6 ASN 7 HB3 -0.04 -0.01 0.05 -0.04 2.79 2.76 1jhbA6 ASN 7 HD21 0.06 -0.19 -0.03 -0.04 7.03 6.83 1jhbA6 ASN 7 HD22 0.07 0.09 -0.04 -0.04 7.74 7.82 1jhbA6 CYS 8 H -0.07 0.64 -0.22 -0.55 8.50 8.31 1jhbA6 CYS 8 HA -0.08 0.09 0.43 -0.75 4.58 4.27 1jhbA6 CYS 8 HB2 -0.05 -0.08 0.05 -0.04 2.97 2.86 1jhbA6 CYS 8 HB3 -0.12 -0.01 0.07 -0.04 2.97 2.88 1jhbA6 LYS 9 H -0.09 0.33 -0.76 -0.55 8.42 7.35 1jhbA6 LYS 9 HA -0.14 0.05 0.28 -0.75 4.32 3.75 1jhbA6 LYS 9 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1jhbA6 LYS 9 HB3 -0.15 -0.11 0.00 -0.04 1.79 1.49 1jhbA6 LYS 9 HG2 -0.31 0.31 -0.20 -0.04 1.46 1.22 1jhbA6 LYS 9 HG3 -0.13 -0.17 -0.02 -0.04 1.46 1.10 1jhbA6 LYS 9 HD2 -0.19 -0.12 0.03 -0.04 1.69 1.36 1jhbA6 LYS 9 HD3 -0.23 0.14 0.23 -0.04 1.68 1.77 1jhbA6 LYS 9 HE2 -1.07 -0.14 -0.02 -0.04 2.99 1.72 1jhbA6 LYS 9 HE3 -0.39 -0.09 0.02 -0.04 2.99 2.49 1jhbA6 ILE 10 H -0.09 0.28 0.16 -0.55 8.25 8.05 1jhbA6 ILE 10 HA -0.19 -0.02 0.40 -0.75 4.18 3.61 1jhbA6 ILE 10 HB -0.36 0.05 0.05 -0.04 1.89 1.60 1jhbA6 ILE 10 HG12 -0.52 -0.06 -0.01 -0.04 1.49 0.86 1jhbA6 ILE 10 HG13 0.01 0.11 0.12 -0.04 1.21 1.40 1jhbA6 ILE 10 HG23 -0.56 -0.01 -0.00 -0.04 0.93 0.31 1jhbA6 ILE 10 HD13 -0.58 0.00 -0.04 -0.04 0.88 0.22 1jhbA6 GLN 11 H -0.12 0.21 0.30 -0.55 8.47 8.31 1jhbA6 GLN 11 HA -0.07 0.13 0.58 -0.75 4.36 4.24 1jhbA6 GLN 11 HB2 -0.05 0.07 0.10 -0.04 2.15 2.23 1jhbA6 GLN 11 HB3 -0.07 0.02 -0.05 -0.04 2.02 1.88 1jhbA6 GLN 11 HG2 -0.08 0.12 -0.04 -0.04 2.40 2.36 1jhbA6 GLN 11 HG3 -0.07 -0.11 -0.13 -0.04 2.39 2.04 1jhbA6 GLN 11 HE21 -0.05 0.29 -0.19 -0.04 6.97 6.98 1jhbA6 GLN 11 HE22 -0.04 -0.07 -0.08 -0.04 7.69 7.46 1jhbA6 PRO 12 HA -0.02 0.01 0.56 -0.51 4.44 4.49 1jhbA6 PRO 12 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 1jhbA6 PRO 12 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 1jhbA6 PRO 12 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 1jhbA6 PRO 12 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1jhbA6 PRO 12 HD2 -0.04 0.11 0.22 -0.04 3.68 3.94 1jhbA6 PRO 12 HD3 -0.03 0.15 0.08 -0.04 3.65 3.81 1jhbA6 GLY 13 H -0.02 0.12 0.20 -0.55 8.43 8.18 1jhbA6 GLY 13 HA2 -0.02 0.24 0.43 -0.51 4.01 4.15 1jhbA6 GLY 13 HA3 -0.03 0.06 0.34 -0.51 4.01 3.88 1jhbA6 LYS 14 H -0.04 0.13 -0.10 -0.55 8.42 7.86 1jhbA6 LYS 14 HA -0.06 0.13 0.57 -0.75 4.32 4.21 1jhbA6 LYS 14 HB2 -0.07 0.07 -0.12 -0.04 1.87 1.71 1jhbA6 LYS 14 HB3 -0.10 -0.08 -0.00 -0.04 1.79 1.57 1jhbA6 LYS 14 HG2 -0.10 0.11 0.17 -0.04 1.46 1.59 1jhbA6 LYS 14 HG3 -0.07 0.05 0.17 -0.04 1.46 1.57 1jhbA6 LYS 14 HD2 -0.08 0.00 -0.01 -0.04 1.69 1.57 1jhbA6 LYS 14 HD3 -0.11 -0.02 -0.00 -0.04 1.68 1.51 1jhbA6 LYS 14 HE2 -0.09 0.07 0.03 -0.04 2.99 2.95 1jhbA6 LYS 14 HE3 -0.06 0.00 0.02 -0.04 2.99 2.91 1jhbA6 VAL 15 H -0.11 0.70 0.10 -0.55 8.24 8.38 1jhbA6 VAL 15 HA -0.06 0.20 1.08 -0.75 4.13 4.60 1jhbA6 VAL 15 HB -0.13 -0.06 -0.11 -0.04 2.12 1.78 1jhbA6 VAL 15 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 1jhbA6 VAL 15 HG23 -0.05 -0.00 -0.20 -0.04 0.95 0.66 1jhbA6 VAL 16 H -0.09 0.37 0.16 -0.55 8.24 8.14 1jhbA6 VAL 16 HA -0.27 0.20 0.81 -0.75 4.13 4.12 1jhbA6 VAL 16 HB -0.22 -0.04 0.13 -0.04 2.12 1.95 1jhbA6 VAL 16 HG13 -0.62 -0.01 -0.12 -0.04 0.97 0.17 1jhbA6 VAL 16 HG23 -0.18 0.03 -0.13 -0.04 0.95 0.63 1jhbA6 VAL 17 H -0.29 0.77 0.35 -0.55 8.24 8.51 1jhbA6 VAL 17 HA -0.08 0.28 1.02 -0.75 4.13 4.60 1jhbA6 VAL 17 HB 0.11 -0.08 -0.01 -0.04 2.12 2.10 1jhbA6 VAL 17 HG13 0.15 -0.01 -0.35 -0.04 0.97 0.71 1jhbA6 VAL 17 HG23 -0.10 0.04 -0.37 -0.04 0.95 0.48 1jhbA6 PHE 18 H 0.02 0.59 0.27 -0.55 8.34 8.67 1jhbA6 PHE 18 HA 0.11 0.26 0.84 -0.75 4.62 5.08 1jhbA6 PHE 18 HB2 0.10 0.02 0.17 -0.04 3.15 3.40 1jhbA6 PHE 18 HB3 0.09 -0.05 0.08 -0.04 3.06 3.14 1jhbA6 PHE 18 HD2 0.20 0.04 -0.02 -0.04 7.28 7.45 1jhbA6 PHE 18 HE2 0.01 0.05 -0.06 -0.04 7.38 7.33 1jhbA6 PHE 18 HZ -0.13 0.22 0.04 -0.04 7.32 7.41 1jhbA6 ILE 19 H 0.23 0.74 0.32 -0.55 8.25 9.00 1jhbA6 ILE 19 HA 0.13 0.03 0.70 -0.75 4.18 4.29 1jhbA6 ILE 19 HB 0.08 -0.06 0.02 -0.04 1.89 1.89 1jhbA6 ILE 19 HG12 0.21 0.04 -0.40 -0.04 1.49 1.30 1jhbA6 ILE 19 HG13 0.15 -0.05 -0.65 -0.04 1.21 0.61 1jhbA6 ILE 19 HG23 0.16 0.05 -0.31 -0.04 0.93 0.79 1jhbA6 ILE 19 HD13 0.05 -0.01 -0.36 -0.04 0.88 0.53 1jhbA6 LYS 20 H 0.07 0.38 0.21 -0.55 8.42 8.52 1jhbA6 LYS 20 HA 0.07 0.08 0.40 -0.75 4.32 4.11 1jhbA6 LYS 20 HB2 0.04 -0.04 0.18 -0.04 1.87 2.02 1jhbA6 LYS 20 HB3 0.06 0.00 0.22 -0.04 1.79 2.03 1jhbA6 LYS 20 HG2 0.06 0.04 -0.04 -0.04 1.46 1.49 1jhbA6 LYS 20 HG3 0.05 -0.30 0.06 -0.04 1.46 1.22 1jhbA6 LYS 20 HD2 0.04 0.02 -0.01 -0.04 1.69 1.71 1jhbA6 LYS 20 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1jhbA6 LYS 20 HE2 0.04 0.01 -0.06 -0.04 2.99 2.94 1jhbA6 LYS 20 HE3 0.05 0.02 -0.09 -0.04 2.99 2.93 1jhbA6 PRO 21 HA -0.00 0.17 0.50 -0.51 4.44 4.60 1jhbA6 PRO 21 HB2 -0.00 0.09 -0.01 -0.04 2.28 2.32 1jhbA6 PRO 21 HB3 0.00 0.07 0.05 -0.04 2.02 2.11 1jhbA6 PRO 21 HG2 0.01 0.05 -0.01 -0.04 2.03 2.03 1jhbA6 PRO 21 HG3 0.02 0.10 0.03 -0.04 2.03 2.14 1jhbA6 PRO 21 HD2 0.03 -0.01 0.23 -0.04 3.68 3.89 1jhbA6 PRO 21 HD3 0.04 0.16 0.09 -0.04 3.65 3.90 1jhbA6 THR 22 H 0.02 -0.05 -0.21 -0.55 8.28 7.50 1jhbA6 THR 22 HA 0.01 0.17 0.54 -0.75 4.39 4.35 1jhbA6 THR 22 HB 0.02 0.05 -0.02 -0.04 4.32 4.33 1jhbA6 THR 22 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1jhbA6 CYS 23 H 0.04 -0.05 -0.15 -0.55 8.50 7.79 1jhbA6 CYS 23 HA 0.07 0.14 0.42 -0.75 4.58 4.45 1jhbA6 CYS 23 HB2 0.06 0.03 0.16 -0.04 2.97 3.18 1jhbA6 CYS 23 HB3 0.11 -0.13 -0.01 -0.04 2.97 2.90 1jhbA6 PRO 24 HA -0.06 0.15 0.36 -0.51 4.44 4.38 1jhbA6 PRO 24 HB2 -0.20 0.03 0.07 -0.04 2.28 2.13 1jhbA6 PRO 24 HB3 -0.08 0.12 0.14 -0.04 2.02 2.15 1jhbA6 PRO 24 HG2 -0.23 -0.02 0.09 -0.04 2.03 1.83 1jhbA6 PRO 24 HG3 -0.08 0.09 0.11 -0.04 2.03 2.12 1jhbA6 PRO 24 HD2 0.08 -0.01 0.25 -0.04 3.68 3.97 1jhbA6 PRO 24 HD3 0.01 0.40 0.36 -0.04 3.65 4.38 1jhbA6 TYR 25 H 0.13 0.14 -0.27 -0.55 8.29 7.73 1jhbA6 TYR 25 HA -0.01 0.11 0.37 -0.75 4.56 4.28 1jhbA6 TYR 25 HB2 0.01 0.01 0.07 -0.04 3.06 3.10 1jhbA6 TYR 25 HB3 0.00 0.03 0.09 -0.04 2.98 3.06 1jhbA6 TYR 25 HD2 0.00 -0.02 0.04 -0.04 7.15 7.13 1jhbA6 TYR 25 HE2 0.00 0.03 0.00 -0.04 6.85 6.84 1jhbA6 CYS 26 H 0.08 0.35 -0.37 -0.55 8.50 8.01 1jhbA6 CYS 26 HA 0.05 0.05 0.59 -0.75 4.58 4.51 1jhbA6 CYS 26 HB2 0.02 0.40 0.18 -0.04 2.97 3.53 1jhbA6 CYS 26 HB3 0.01 -0.01 0.03 -0.04 2.97 2.96 1jhbA6 ARG 27 H -0.03 0.26 -0.33 -0.55 8.46 7.81 1jhbA6 ARG 27 HA -0.12 0.03 0.32 -0.75 4.34 3.81 1jhbA6 ARG 27 HB2 -0.06 0.00 0.13 -0.04 1.90 1.93 1jhbA6 ARG 27 HB3 -0.08 0.10 0.06 -0.04 1.80 1.84 1jhbA6 ARG 27 HG2 -0.09 -0.04 0.08 -0.04 1.67 1.59 1jhbA6 ARG 27 HG3 -0.08 0.00 0.03 -0.04 1.67 1.59 1jhbA6 ARG 27 HD2 -0.06 0.01 0.02 -0.04 3.22 3.14 1jhbA6 ARG 27 HD3 -0.06 -0.01 -0.04 -0.04 3.22 3.08 1jhbA6 ARG 28 H -0.02 0.23 -0.34 -0.55 8.46 7.77 1jhbA6 ARG 28 HA -0.03 0.08 0.61 -0.75 4.34 4.25 1jhbA6 ARG 28 HB2 0.01 0.01 0.11 -0.04 1.90 1.98 1jhbA6 ARG 28 HB3 0.06 0.11 0.16 -0.04 1.80 2.09 1jhbA6 ARG 28 HG2 0.06 -0.01 -0.06 -0.04 1.67 1.62 1jhbA6 ARG 28 HG3 0.03 -0.04 -0.29 -0.04 1.67 1.32 1jhbA6 ARG 28 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 1jhbA6 ARG 28 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 1jhbA6 ALA 29 H 0.02 0.33 -0.08 -0.55 8.40 8.12 1jhbA6 ALA 29 HA 0.05 -0.00 0.26 -0.75 4.34 3.89 1jhbA6 ALA 29 HB3 0.08 0.03 0.04 -0.04 1.41 1.51 1jhbA6 GLN 30 H -0.16 0.44 -0.35 -0.55 8.47 7.86 1jhbA6 GLN 30 HA -0.57 0.03 0.48 -0.75 4.36 3.54 1jhbA6 GLN 30 HB2 -0.27 0.10 0.10 -0.04 2.15 2.04 1jhbA6 GLN 30 HB3 -0.30 0.02 -0.10 -0.04 2.02 1.60 1jhbA6 GLN 30 HG2 -0.62 0.00 -0.04 -0.04 2.40 1.70 1jhbA6 GLN 30 HG3 -2.07 -0.01 -0.00 -0.04 2.39 0.27 1jhbA6 GLN 30 HE21 -1.29 -0.00 -0.14 -0.04 6.97 5.50 1jhbA6 GLN 30 HE22 -0.19 -0.11 -0.17 -0.04 7.69 7.18 1jhbA6 GLU 31 H -0.07 0.46 -0.10 -0.55 8.60 8.34 1jhbA6 GLU 31 HA -0.01 0.06 0.41 -0.75 4.29 3.99 1jhbA6 GLU 31 HB2 -0.04 0.12 0.21 -0.04 2.09 2.34 1jhbA6 GLU 31 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.93 1jhbA6 GLU 31 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1jhbA6 GLU 31 HG3 -0.04 -0.02 0.00 -0.04 2.34 2.25 1jhbA6 ILE 32 H 0.01 0.60 -0.04 -0.55 8.25 8.26 1jhbA6 ILE 32 HA 0.02 0.03 0.38 -0.75 4.18 3.86 1jhbA6 ILE 32 HB 0.04 0.02 0.00 -0.04 1.89 1.90 1jhbA6 ILE 32 HG12 0.02 0.02 -0.02 -0.04 1.49 1.46 1jhbA6 ILE 32 HG13 0.02 0.03 -0.05 -0.04 1.21 1.17 1jhbA6 ILE 32 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 1jhbA6 ILE 32 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.73 1jhbA6 LEU 33 H 0.09 0.57 -0.26 -0.55 8.37 8.22 1jhbA6 LEU 33 HA 0.07 0.04 0.33 -0.75 4.35 4.03 1jhbA6 LEU 33 HB2 0.30 0.15 0.08 -0.04 1.64 2.13 1jhbA6 LEU 33 HB3 0.12 -0.02 -0.10 -0.04 1.64 1.60 1jhbA6 LEU 33 HG 0.10 -0.06 -0.08 -0.04 1.64 1.55 1jhbA6 LEU 33 HD13 0.09 -0.02 -0.16 -0.04 0.93 0.79 1jhbA6 LEU 33 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.77 1jhbA6 SER 34 H 0.15 0.66 -0.02 -0.55 8.46 8.71 1jhbA6 SER 34 HA 0.10 0.04 0.38 -0.75 4.49 4.26 1jhbA6 SER 34 HB2 0.09 -0.06 0.09 -0.04 3.95 4.02 1jhbA6 SER 34 HB3 0.19 -0.04 0.12 -0.04 3.93 4.16 1jhbA6 GLN 35 H 0.04 0.39 -0.48 -0.55 8.47 7.88 1jhbA6 GLN 35 HA 0.02 -0.01 0.49 -0.75 4.36 4.11 1jhbA6 GLN 35 HB2 0.02 0.16 0.09 -0.04 2.15 2.38 1jhbA6 GLN 35 HB3 0.01 -0.09 -0.00 -0.04 2.02 1.90 1jhbA6 GLN 35 HG2 0.01 -0.06 0.02 -0.04 2.40 2.33 1jhbA6 GLN 35 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 1jhbA6 GLN 35 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 1jhbA6 GLN 35 HE22 0.01 -0.07 -0.03 -0.04 7.69 7.55 1jhbA6 LEU 36 H 0.03 0.36 -0.36 -0.55 8.37 7.86 1jhbA6 LEU 36 HA 0.01 0.06 0.64 -0.75 4.35 4.31 1jhbA6 LEU 36 HB2 0.02 0.11 0.03 -0.04 1.64 1.76 1jhbA6 LEU 36 HB3 0.01 -0.03 0.00 -0.04 1.64 1.58 1jhbA6 LEU 36 HG 0.03 0.23 0.08 -0.04 1.64 1.94 1jhbA6 LEU 36 HD13 0.02 -0.06 -0.07 -0.04 0.93 0.78 1jhbA6 LEU 36 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 1jhbA6 PRO 37 HA 0.01 0.09 0.51 -0.51 4.44 4.54 1jhbA6 PRO 37 HB2 0.00 0.10 0.06 -0.04 2.28 2.40 1jhbA6 PRO 37 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 1jhbA6 PRO 37 HG2 0.00 -0.03 0.12 -0.04 2.03 2.08 1jhbA6 PRO 37 HG3 0.00 0.02 0.11 -0.04 2.03 2.12 1jhbA6 PRO 37 HD2 0.01 0.01 0.23 -0.04 3.68 3.88 1jhbA6 PRO 37 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 1jhbA6 ILE 38 H 0.00 0.32 0.17 -0.55 8.25 8.18 1jhbA6 ILE 38 HA -0.01 -0.05 0.01 -0.75 4.18 3.37 1jhbA6 ILE 38 HB -0.01 0.06 -0.13 -0.04 1.89 1.77 1jhbA6 ILE 38 HG12 -0.03 -0.09 -0.13 -0.04 1.49 1.20 1jhbA6 ILE 38 HG13 -0.01 0.03 -0.07 -0.04 1.21 1.11 1jhbA6 ILE 38 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1jhbA6 ILE 38 HD13 0.00 0.01 -0.39 -0.04 0.88 0.46 1jhbA6 LYS 39 H -0.02 0.18 0.10 -0.55 8.42 8.13 1jhbA6 LYS 39 HA -0.01 0.02 0.47 -0.75 4.32 4.05 1jhbA6 LYS 39 HB2 -0.02 0.05 0.28 -0.04 1.87 2.14 1jhbA6 LYS 39 HB3 -0.02 0.01 0.01 -0.04 1.79 1.75 1jhbA6 LYS 39 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1jhbA6 LYS 39 HG3 -0.01 0.16 0.12 -0.04 1.46 1.69 1jhbA6 LYS 39 HD2 -0.01 -0.08 0.09 -0.04 1.69 1.64 1jhbA6 LYS 39 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 1jhbA6 LYS 39 HE2 -0.02 0.07 0.03 -0.04 2.99 3.03 1jhbA6 LYS 39 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1jhbA6 GLN 40 H -0.01 0.11 0.21 -0.55 8.47 8.24 1jhbA6 GLN 40 HA -0.01 0.03 0.25 -0.75 4.36 3.87 1jhbA6 GLN 40 HB2 -0.00 0.03 0.19 -0.04 2.15 2.33 1jhbA6 GLN 40 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 1jhbA6 GLN 40 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 1jhbA6 GLN 40 HG3 -0.00 -0.00 -0.02 -0.04 2.39 2.33 1jhbA6 GLN 40 HE21 0.01 -0.04 0.06 -0.04 6.97 6.96 1jhbA6 GLN 40 HE22 0.02 0.07 0.03 -0.04 7.69 7.77 1jhbA6 GLY 41 H -0.03 0.11 0.21 -0.55 8.43 8.17 1jhbA6 GLY 41 HA2 -0.04 0.01 0.28 -0.51 4.01 3.75 1jhbA6 GLY 41 HA3 -0.03 0.14 0.63 -0.51 4.01 4.24 1jhbA6 LEU 42 H -0.05 0.57 -0.10 -0.55 8.37 8.23 1jhbA6 LEU 42 HA -0.08 0.15 0.74 -0.75 4.35 4.41 1jhbA6 LEU 42 HB2 -0.06 0.01 0.02 -0.04 1.64 1.56 1jhbA6 LEU 42 HB3 -0.07 -0.20 -0.01 -0.04 1.64 1.32 1jhbA6 LEU 42 HG -0.04 0.06 0.04 -0.04 1.64 1.66 1jhbA6 LEU 42 HD13 -0.03 0.02 -0.16 -0.04 0.93 0.71 1jhbA6 LEU 42 HD23 -0.04 0.04 0.00 -0.04 0.89 0.85 1jhbA6 LEU 43 H -0.11 0.05 -0.08 -0.55 8.37 7.68 1jhbA6 LEU 43 HA -0.29 0.27 0.51 -0.75 4.35 4.09 1jhbA6 LEU 43 HB2 -0.12 0.01 0.03 -0.04 1.64 1.52 1jhbA6 LEU 43 HB3 -0.22 -0.04 0.09 -0.04 1.64 1.43 1jhbA6 LEU 43 HG -0.10 -0.00 -0.16 -0.04 1.64 1.33 1jhbA6 LEU 43 HD13 -0.76 0.02 -0.18 -0.04 0.93 -0.04 1jhbA6 LEU 43 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 1jhbA6 GLU 44 H -0.36 0.78 0.28 -0.55 8.60 8.76 1jhbA6 GLU 44 HA -0.21 0.08 0.68 -0.75 4.29 4.09 1jhbA6 GLU 44 HB2 -0.16 0.16 -0.32 -0.04 2.09 1.73 1jhbA6 GLU 44 HB3 -0.20 -0.06 0.07 -0.04 1.99 1.77 1jhbA6 GLU 44 HG2 -0.09 -0.09 -0.20 -0.04 2.34 1.91 1jhbA6 GLU 44 HG3 -0.07 -0.01 -0.07 -0.04 2.34 2.15 1jhbA6 PHE 45 H -0.08 0.22 0.06 -0.55 8.34 7.98 1jhbA6 PHE 45 HA -0.04 0.21 0.67 -0.75 4.62 4.70 1jhbA6 PHE 45 HB2 0.00 -0.01 0.14 -0.04 3.15 3.25 1jhbA6 PHE 45 HB3 0.01 -0.06 -0.03 -0.04 3.06 2.93 1jhbA6 PHE 45 HD2 -0.01 0.00 -0.08 -0.04 7.28 7.15 1jhbA6 PHE 45 HE2 -0.00 0.03 -0.15 -0.04 7.38 7.22 1jhbA6 PHE 45 HZ -0.00 0.07 -0.02 -0.04 7.32 7.32 1jhbA6 VAL 46 H -0.02 0.68 0.25 -0.55 8.24 8.60 1jhbA6 VAL 46 HA 0.13 0.06 0.53 -0.75 4.13 4.10 1jhbA6 VAL 46 HB -0.09 -0.04 0.03 -0.04 2.12 1.98 1jhbA6 VAL 46 HG13 0.39 0.02 -0.17 -0.04 0.97 1.17 1jhbA6 VAL 46 HG23 -0.13 0.07 -0.12 -0.04 0.95 0.72 1jhbA6 ASP 47 H 0.17 0.23 0.18 -0.55 8.40 8.44 1jhbA6 ASP 47 HA 0.13 0.10 0.42 -0.75 4.63 4.52 1jhbA6 ASP 47 HB2 0.09 0.14 0.13 -0.04 2.71 3.03 1jhbA6 ASP 47 HB3 0.09 0.03 0.19 -0.04 2.70 2.97 1jhbA6 ILE 48 H 0.13 0.75 0.51 -0.55 8.25 9.10 1jhbA6 ILE 48 HA 0.10 0.17 0.72 -0.75 4.18 4.42 1jhbA6 ILE 48 HB 0.05 -0.09 0.09 -0.04 1.89 1.91 1jhbA6 ILE 48 HG12 0.10 0.16 -0.09 -0.04 1.49 1.61 1jhbA6 ILE 48 HG13 0.06 -0.11 -0.16 -0.04 1.21 0.96 1jhbA6 ILE 48 HG23 0.16 0.07 0.01 -0.04 0.93 1.12 1jhbA6 ILE 48 HD13 0.06 0.01 -0.11 -0.04 0.88 0.80 1jhbA6 THR 49 H 0.05 0.12 0.07 -0.55 8.28 7.96 1jhbA6 THR 49 HA -0.00 0.06 0.75 -0.75 4.39 4.44 1jhbA6 THR 49 HB 0.03 -0.05 0.10 -0.04 4.32 4.36 1jhbA6 THR 49 HG23 0.02 0.01 0.02 -0.04 1.22 1.22 1jhbA6 ALA 50 H -0.00 0.03 -0.48 -0.55 8.40 7.40 1jhbA6 ALA 50 HA -0.03 0.06 0.22 -0.75 4.34 3.84 1jhbA6 ALA 50 HB3 -0.09 0.02 0.03 -0.04 1.41 1.32 1jhbA6 THR 51 H -0.15 -0.11 -0.17 -0.55 8.28 7.30 1jhbA6 THR 51 HA -0.13 0.13 0.27 -0.75 4.39 3.92 1jhbA6 THR 51 HB -0.13 0.02 -0.30 -0.04 4.32 3.87 1jhbA6 THR 51 HG23 -0.14 -0.01 -0.15 -0.04 1.22 0.88 1jhbA6 ASN 52 H -0.22 0.05 0.05 -0.55 8.53 7.86 1jhbA6 ASN 52 HA -0.13 0.11 0.19 -0.75 4.76 4.18 1jhbA6 ASN 52 HB2 -0.19 -0.02 0.07 -0.04 2.88 2.70 1jhbA6 ASN 52 HB3 -0.03 0.04 -0.16 -0.04 2.79 2.61 1jhbA6 ASN 52 HD21 0.04 0.00 -0.08 -0.04 7.03 6.96 1jhbA6 ASN 52 HD22 0.09 -0.06 -0.04 -0.04 7.74 7.69 1jhbA6 HIS 53 H -0.06 0.04 -0.20 -0.55 8.41 7.64 1jhbA6 HIS 53 HA -0.01 0.03 0.33 -0.75 4.63 4.22 1jhbA6 HIS 53 HB2 -0.00 0.12 0.31 -0.04 3.26 3.65 1jhbA6 HIS 53 HB3 0.00 -0.27 0.15 -0.04 3.20 3.04 1jhbA6 HIS 53 HD2 -0.00 0.11 0.18 -0.04 6.97 7.21 1jhbA6 HIS 53 HE1 -0.00 0.00 0.02 -0.04 7.75 7.73 1jhbA6 THR 54 H 0.03 0.19 0.14 -0.55 8.28 8.10 1jhbA6 THR 54 HA 0.04 0.13 0.46 -0.75 4.39 4.26 1jhbA6 THR 54 HB 0.03 0.00 -0.24 -0.04 4.32 4.08 1jhbA6 THR 54 HG23 0.03 -0.00 0.09 -0.04 1.22 1.30 1jhbA6 ASN 55 H 0.07 0.12 -0.12 -0.55 8.53 8.06 1jhbA6 ASN 55 HA 0.03 0.07 0.35 -0.75 4.76 4.46 1jhbA6 ASN 55 HB2 0.05 0.03 0.09 -0.04 2.88 3.01 1jhbA6 ASN 55 HB3 0.04 -0.01 0.04 -0.04 2.79 2.81 1jhbA6 ASN 55 HD21 -0.02 -0.00 -0.19 -0.04 7.03 6.77 1jhbA6 ASN 55 HD22 -0.01 0.04 -0.07 -0.04 7.74 7.66 1jhbA6 GLU 56 H 0.05 0.16 -0.22 -0.55 8.60 8.03 1jhbA6 GLU 56 HA 0.03 0.07 0.53 -0.75 4.29 4.16 1jhbA6 GLU 56 HB2 -0.00 -0.02 0.14 -0.04 2.09 2.17 1jhbA6 GLU 56 HB3 0.06 0.07 0.02 -0.04 1.99 2.11 1jhbA6 GLU 56 HG2 -0.02 -0.00 0.07 -0.04 2.34 2.35 1jhbA6 GLU 56 HG3 -0.02 0.05 0.05 -0.04 2.34 2.37 1jhbA6 ILE 57 H 0.04 0.52 -0.06 -0.55 8.25 8.21 1jhbA6 ILE 57 HA -0.05 -0.04 0.35 -0.75 4.18 3.69 1jhbA6 ILE 57 HB 0.00 0.04 0.20 -0.04 1.89 2.09 1jhbA6 ILE 57 HG12 -0.10 0.02 -0.04 -0.04 1.49 1.34 1jhbA6 ILE 57 HG13 0.01 -0.03 -0.04 -0.04 1.21 1.11 1jhbA6 ILE 57 HG23 -0.12 0.01 -0.11 -0.04 0.93 0.67 1jhbA6 ILE 57 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.68 1jhbA6 GLN 58 H 0.02 0.53 -0.31 -0.55 8.47 8.16 1jhbA6 GLN 58 HA 0.01 0.12 0.41 -0.75 4.36 4.14 1jhbA6 GLN 58 HB2 0.03 0.13 0.15 -0.04 2.15 2.42 1jhbA6 GLN 58 HB3 0.02 -0.04 0.00 -0.04 2.02 1.96 1jhbA6 GLN 58 HG2 0.03 0.00 -0.12 -0.04 2.40 2.27 1jhbA6 GLN 58 HG3 0.03 -0.07 -0.10 -0.04 2.39 2.21 1jhbA6 GLN 58 HE21 0.04 -0.04 -0.11 -0.04 6.97 6.81 1jhbA6 GLN 58 HE22 0.04 0.49 -0.07 -0.04 7.69 8.11 1jhbA6 ASP 59 H 0.03 0.44 -0.03 -0.55 8.40 8.30 1jhbA6 ASP 59 HA 0.04 0.00 0.37 -0.75 4.63 4.28 1jhbA6 ASP 59 HB2 0.03 0.08 0.22 -0.04 2.71 2.99 1jhbA6 ASP 59 HB3 0.07 0.07 0.25 -0.04 2.70 3.05 1jhbA6 TYR 60 H 0.13 0.63 -0.03 -0.55 8.29 8.48 1jhbA6 TYR 60 HA -0.00 0.00 0.47 -0.75 4.56 4.28 1jhbA6 TYR 60 HB2 -0.01 -0.05 0.08 -0.04 3.06 3.03 1jhbA6 TYR 60 HB3 -0.02 -0.04 0.09 -0.04 2.98 2.98 1jhbA6 TYR 60 HD2 -0.00 -0.15 0.02 -0.04 7.15 6.98 1jhbA6 TYR 60 HE2 0.00 -0.06 -0.17 -0.04 6.85 6.59 1jhbA6 LEU 61 H 0.02 0.28 -0.62 -0.55 8.37 7.50 1jhbA6 LEU 61 HA -0.02 0.13 0.78 -0.75 4.35 4.49 1jhbA6 LEU 61 HB2 -0.01 0.04 0.27 -0.04 1.64 1.90 1jhbA6 LEU 61 HB3 0.01 0.02 0.05 -0.04 1.64 1.69 1jhbA6 LEU 61 HG -0.17 0.08 0.02 -0.04 1.64 1.52 1jhbA6 LEU 61 HD13 -0.03 -0.04 -0.08 -0.04 0.93 0.73 1jhbA6 LEU 61 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1jhbA6 GLN 62 H 0.04 0.53 0.02 -0.55 8.47 8.50 1jhbA6 GLN 62 HA 0.02 -0.17 0.03 -0.75 4.36 3.48 1jhbA6 GLN 62 HB2 0.03 0.02 0.12 -0.04 2.15 2.28 1jhbA6 GLN 62 HB3 0.04 0.13 0.14 -0.04 2.02 2.29 1jhbA6 GLN 62 HG2 0.02 0.06 -0.12 -0.04 2.40 2.32 1jhbA6 GLN 62 HG3 0.01 -0.16 -0.03 -0.04 2.39 2.18 1jhbA6 GLN 62 HE21 0.02 0.06 -0.05 -0.04 6.97 6.95 1jhbA6 GLN 62 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.62 1jhbA6 GLN 63 H 0.09 0.50 -0.05 -0.55 8.47 8.47 1jhbA6 GLN 63 HA 0.06 0.08 0.46 -0.75 4.36 4.20 1jhbA6 GLN 63 HB2 0.10 0.01 0.08 -0.04 2.15 2.30 1jhbA6 GLN 63 HB3 0.21 0.07 0.01 -0.04 2.02 2.27 1jhbA6 GLN 63 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.34 1jhbA6 GLN 63 HG3 0.00 -0.03 -0.03 -0.04 2.39 2.30 1jhbA6 GLN 63 HE21 0.03 -0.03 0.01 -0.04 6.97 6.93 1jhbA6 GLN 63 HE22 0.03 0.02 0.00 -0.04 7.69 7.71 1jhbA6 LEU 64 H 0.17 0.22 -0.36 -0.55 8.37 7.86 1jhbA6 LEU 64 HA 0.16 -0.02 0.09 -0.75 4.35 3.82 1jhbA6 LEU 64 HB2 0.06 0.03 0.16 -0.04 1.64 1.85 1jhbA6 LEU 64 HB3 0.01 0.08 0.25 -0.04 1.64 1.94 1jhbA6 LEU 64 HG 0.28 -0.04 -0.19 -0.04 1.64 1.65 1jhbA6 LEU 64 HD13 0.10 -0.02 0.06 -0.04 0.93 1.02 1jhbA6 LEU 64 HD23 -0.07 -0.01 0.00 -0.04 0.89 0.77 1jhbA6 THR 65 H 0.05 0.41 -0.39 -0.55 8.28 7.80 1jhbA6 THR 65 HA 0.02 0.14 0.89 -0.75 4.39 4.69 1jhbA6 THR 65 HB -0.16 -0.07 0.09 -0.04 4.32 4.13 1jhbA6 THR 65 HG23 -0.06 0.00 -0.18 -0.04 1.22 0.94 1jhbA6 GLY 66 H 0.02 0.36 -0.05 -0.55 8.43 8.22 1jhbA6 GLY 66 HA2 0.01 0.04 0.39 -0.51 4.01 3.95 1jhbA6 GLY 66 HA3 0.00 0.07 0.72 -0.51 4.01 4.29 1jhbA6 ALA 67 H -0.01 0.37 -0.05 -0.55 8.40 8.17 1jhbA6 ALA 67 HA -0.00 0.03 0.39 -0.75 4.34 4.01 1jhbA6 ALA 67 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.34 1jhbA6 ARG 68 H 0.00 0.06 0.11 -0.55 8.46 8.08 1jhbA6 ARG 68 HA 0.01 0.23 0.58 -0.75 4.34 4.41 1jhbA6 ARG 68 HB2 0.02 -0.03 0.09 -0.04 1.90 1.93 1jhbA6 ARG 68 HB3 0.02 0.05 0.00 -0.04 1.80 1.83 1jhbA6 ARG 68 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.47 1jhbA6 ARG 68 HG3 0.01 -0.04 -0.10 -0.04 1.67 1.50 1jhbA6 ARG 68 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1jhbA6 ARG 68 HD3 0.01 -0.04 0.06 -0.04 3.22 3.20 1jhbA6 THR 69 H -0.00 -0.05 -0.00 -0.55 8.28 7.68 1jhbA6 THR 69 HA 0.01 -0.05 0.16 -0.75 4.39 3.75 1jhbA6 THR 69 HB -0.02 0.07 -0.03 -0.04 4.32 4.30 1jhbA6 THR 69 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 1jhbA6 VAL 70 H 0.03 0.03 0.14 -0.55 8.24 7.89 1jhbA6 VAL 70 HA 0.07 0.22 0.48 -0.75 4.13 4.14 1jhbA6 VAL 70 HB 0.09 -0.08 0.06 -0.04 2.12 2.15 1jhbA6 VAL 70 HG13 0.12 0.08 -0.18 -0.04 0.97 0.94 1jhbA6 VAL 70 HG23 0.06 -0.03 -0.02 -0.04 0.95 0.92 1jhbA6 PRO 71 HA 0.10 0.20 0.48 -0.51 4.44 4.71 1jhbA6 PRO 71 HB2 0.09 0.09 -0.11 -0.04 2.28 2.32 1jhbA6 PRO 71 HB3 0.09 -0.02 0.12 -0.04 2.02 2.16 1jhbA6 PRO 71 HG2 0.06 -0.04 -0.00 -0.04 2.03 2.01 1jhbA6 PRO 71 HG3 0.07 0.10 0.10 -0.04 2.03 2.27 1jhbA6 PRO 71 HD2 0.06 0.05 0.40 -0.04 3.68 4.14 1jhbA6 PRO 71 HD3 0.10 -0.04 -0.23 -0.04 3.65 3.43 1jhbA6 ARG 72 H 0.12 0.59 0.18 -0.55 8.46 8.81 1jhbA6 ARG 72 HA 0.02 0.24 0.92 -0.75 4.34 4.77 1jhbA6 ARG 72 HB2 0.09 0.19 -0.16 -0.04 1.90 1.98 1jhbA6 ARG 72 HB3 0.23 -0.12 0.16 -0.04 1.80 2.03 1jhbA6 ARG 72 HG2 0.05 -0.04 -0.14 -0.04 1.67 1.50 1jhbA6 ARG 72 HG3 -0.07 0.03 -0.15 -0.04 1.67 1.43 1jhbA6 ARG 72 HD2 0.04 0.01 -0.24 -0.04 3.22 2.99 1jhbA6 ARG 72 HD3 -0.04 0.08 -0.16 -0.04 3.22 3.06 1jhbA6 VAL 73 H -0.02 0.53 0.19 -0.55 8.24 8.39 1jhbA6 VAL 73 HA 0.01 0.11 0.62 -0.75 4.13 4.11 1jhbA6 VAL 73 HB -0.01 -0.02 0.05 -0.04 2.12 2.09 1jhbA6 VAL 73 HG13 -0.00 0.00 -0.30 -0.04 0.97 0.63 1jhbA6 VAL 73 HG23 0.05 -0.00 -0.19 -0.04 0.95 0.77 1jhbA6 PHE 74 H 0.10 0.74 0.34 -0.55 8.34 8.96 1jhbA6 PHE 74 HA -0.00 0.26 0.76 -0.75 4.62 4.88 1jhbA6 PHE 74 HB2 -0.10 0.12 0.20 -0.04 3.15 3.33 1jhbA6 PHE 74 HB3 -0.03 -0.13 -0.11 -0.04 3.06 2.74 1jhbA6 PHE 74 HD2 0.10 -0.04 -0.43 -0.04 7.28 6.87 1jhbA6 PHE 74 HE2 0.15 0.06 -0.15 -0.04 7.38 7.40 1jhbA6 PHE 74 HZ 0.05 0.09 -0.12 -0.04 7.32 7.30 1jhbA6 ILE 75 H 0.07 0.62 0.16 -0.55 8.25 8.55 1jhbA6 ILE 75 HA 0.02 0.10 0.96 -0.75 4.18 4.50 1jhbA6 ILE 75 HB 0.02 -0.03 0.10 -0.04 1.89 1.93 1jhbA6 ILE 75 HG12 -0.00 -0.02 -0.12 -0.04 1.49 1.31 1jhbA6 ILE 75 HG13 -0.01 0.03 -0.00 -0.04 1.21 1.19 1jhbA6 ILE 75 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 1jhbA6 ILE 75 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.66 1jhbA6 GLY 76 H 0.01 0.66 0.31 -0.55 8.43 8.86 1jhbA6 GLY 76 HA2 -0.01 0.16 0.59 -0.51 4.01 4.23 1jhbA6 GLY 76 HA3 0.01 -0.07 0.41 -0.51 4.01 3.85 1jhbA6 LYS 77 H -0.00 0.18 -0.10 -0.55 8.42 7.94 1jhbA6 LYS 77 HA -0.07 -0.02 0.08 -0.75 4.32 3.55 1jhbA6 LYS 77 HB2 -0.03 -0.08 -0.57 -0.04 1.87 1.14 1jhbA6 LYS 77 HB3 0.02 0.04 0.08 -0.04 1.79 1.88 1jhbA6 LYS 77 HG2 -0.15 0.00 -0.01 -0.04 1.46 1.27 1jhbA6 LYS 77 HG3 -0.18 -0.02 -0.30 -0.04 1.46 0.92 1jhbA6 LYS 77 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.50 1jhbA6 LYS 77 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1jhbA6 LYS 77 HE2 -0.10 -0.03 -0.00 -0.04 2.99 2.81 1jhbA6 LYS 77 HE3 -0.11 0.27 -0.04 -0.04 2.99 3.06 1jhbA6 ASP 78 H 0.19 0.51 -0.61 -0.55 8.40 7.94 1jhbA6 ASP 78 HA 0.16 0.13 0.80 -0.75 4.63 4.97 1jhbA6 ASP 78 HB2 0.07 0.06 0.00 -0.04 2.71 2.79 1jhbA6 ASP 78 HB3 0.06 0.03 0.12 -0.04 2.70 2.86 1jhbA6 CYS 79 H -0.04 0.24 0.07 -0.55 8.50 8.22 1jhbA6 CYS 79 HA -0.54 0.20 0.87 -0.75 4.58 4.36 1jhbA6 CYS 79 HB2 -1.37 0.03 0.02 -0.04 2.97 1.61 1jhbA6 CYS 79 HB3 -0.34 0.06 0.19 -0.04 2.97 2.84 1jhbA6 ILE 80 H -0.11 0.45 0.29 -0.55 8.25 8.33 1jhbA6 ILE 80 HA -0.05 0.11 0.23 -0.75 4.18 3.72 1jhbA6 ILE 80 HB -0.02 -0.05 0.05 -0.04 1.89 1.83 1jhbA6 ILE 80 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 1jhbA6 ILE 80 HG13 -0.03 0.10 0.01 -0.04 1.21 1.25 1jhbA6 ILE 80 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.84 1jhbA6 ILE 80 HD13 -0.01 -0.01 -0.30 -0.04 0.88 0.51 1jhbA6 GLY 81 H -0.11 0.24 -0.13 -0.55 8.43 7.87 1jhbA6 GLY 81 HA2 -0.06 0.10 0.14 -0.51 4.01 3.67 1jhbA6 GLY 81 HA3 -0.04 0.06 0.83 -0.51 4.01 4.36 1jhbA6 GLY 82 H -0.03 0.02 0.12 -0.55 8.43 7.99 1jhbA6 GLY 82 HA2 -0.00 0.54 0.84 -0.51 4.01 4.88 1jhbA6 GLY 82 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.80 1jhbA6 CYS 83 H -0.01 0.22 0.08 -0.55 8.50 8.25 1jhbA6 CYS 83 HA 0.03 0.12 0.20 -0.75 4.58 4.17 1jhbA6 CYS 83 HB2 0.02 0.09 0.13 -0.04 2.97 3.18 1jhbA6 CYS 83 HB3 0.02 0.01 0.01 -0.04 2.97 2.97 1jhbA6 SER 84 H -0.02 0.08 -0.07 -0.55 8.46 7.90 1jhbA6 SER 84 HA 0.00 0.13 0.37 -0.75 4.49 4.24 1jhbA6 SER 84 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.91 1jhbA6 SER 84 HB3 -0.01 0.08 0.04 -0.04 3.93 4.00 1jhbA6 ASP 85 H -0.01 -0.00 -0.36 -0.55 8.40 7.48 1jhbA6 ASP 85 HA -0.01 0.10 0.54 -0.75 4.63 4.52 1jhbA6 ASP 85 HB2 -0.02 -0.10 0.12 -0.04 2.71 2.67 1jhbA6 ASP 85 HB3 -0.01 0.24 0.05 -0.04 2.70 2.94 1jhbA6 LEU 86 H 0.00 0.57 -0.15 -0.55 8.37 8.25 1jhbA6 LEU 86 HA 0.01 0.02 0.18 -0.75 4.35 3.79 1jhbA6 LEU 86 HB2 0.02 0.13 -0.10 -0.04 1.64 1.64 1jhbA6 LEU 86 HB3 0.02 0.04 0.08 -0.04 1.64 1.74 1jhbA6 LEU 86 HG 0.03 -0.01 -0.28 -0.04 1.64 1.33 1jhbA6 LEU 86 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 1jhbA6 LEU 86 HD23 0.06 -0.00 -0.12 -0.04 0.89 0.78 1jhbA6 VAL 87 H 0.01 0.53 -0.26 -0.55 8.24 7.98 1jhbA6 VAL 87 HA 0.02 0.02 0.41 -0.75 4.13 3.82 1jhbA6 VAL 87 HB 0.01 0.15 0.11 -0.04 2.12 2.35 1jhbA6 VAL 87 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1jhbA6 VAL 87 HG23 0.03 0.01 0.02 -0.04 0.95 0.96 1jhbA6 SER 88 H 0.01 0.43 -0.27 -0.55 8.46 8.08 1jhbA6 SER 88 HA 0.01 0.00 0.32 -0.75 4.49 4.06 1jhbA6 SER 88 HB2 0.00 0.19 0.22 -0.04 3.95 4.33 1jhbA6 SER 88 HB3 0.00 -0.02 -0.09 -0.04 3.93 3.78 1jhbA6 LEU 89 H 0.00 0.49 -0.13 -0.55 8.37 8.18 1jhbA6 LEU 89 HA 0.00 -0.05 0.35 -0.75 4.35 3.89 1jhbA6 LEU 89 HB2 0.00 0.16 0.03 -0.04 1.64 1.80 1jhbA6 LEU 89 HB3 0.00 -0.15 -0.06 -0.04 1.64 1.39 1jhbA6 LEU 89 HG -0.00 -0.04 -0.04 -0.04 1.64 1.52 1jhbA6 LEU 89 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.78 1jhbA6 LEU 89 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 1jhbA6 GLN 90 H 0.01 0.58 -0.26 -0.55 8.47 8.26 1jhbA6 GLN 90 HA 0.01 -0.02 0.46 -0.75 4.36 4.06 1jhbA6 GLN 90 HB2 0.02 0.01 0.03 -0.04 2.15 2.16 1jhbA6 GLN 90 HB3 0.02 0.04 0.17 -0.04 2.02 2.21 1jhbA6 GLN 90 HG2 0.01 -0.00 -0.04 -0.04 2.40 2.33 1jhbA6 GLN 90 HG3 0.02 0.08 -0.06 -0.04 2.39 2.39 1jhbA6 GLN 90 HE21 0.01 0.03 -0.12 -0.04 6.97 6.85 1jhbA6 GLN 90 HE22 0.01 -0.05 -0.06 -0.04 7.69 7.55 1jhbA6 GLN 91 H 0.01 0.71 0.09 -0.55 8.47 8.74 1jhbA6 GLN 91 HA 0.01 0.05 0.31 -0.75 4.36 3.98 1jhbA6 GLN 91 HB2 0.01 0.19 0.17 -0.04 2.15 2.48 1jhbA6 GLN 91 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 1jhbA6 GLN 91 HG2 0.01 0.01 0.05 -0.04 2.40 2.42 1jhbA6 GLN 91 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 1jhbA6 GLN 91 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1jhbA6 GLN 91 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1jhbA6 SER 92 H 0.01 0.62 0.09 -0.55 8.46 8.63 1jhbA6 SER 92 HA 0.00 0.06 0.54 -0.75 4.49 4.34 1jhbA6 SER 92 HB2 0.00 -0.06 0.14 -0.04 3.95 4.00 1jhbA6 SER 92 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 1jhbA6 GLY 93 H 0.01 0.22 -0.89 -0.55 8.43 7.22 1jhbA6 GLY 93 HA2 0.01 0.09 0.36 -0.51 4.01 3.95 1jhbA6 GLY 93 HA3 0.00 0.05 0.32 -0.51 4.01 3.88 1jhbA6 GLU 94 H 0.00 0.19 -0.15 -0.55 8.60 8.11 1jhbA6 GLU 94 HA 0.00 0.09 0.51 -0.75 4.29 4.14 1jhbA6 GLU 94 HB2 0.00 0.05 0.05 -0.04 2.09 2.15 1jhbA6 GLU 94 HB3 0.00 -0.07 0.06 -0.04 1.99 1.93 1jhbA6 GLU 94 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1jhbA6 GLU 94 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 1jhbA6 LEU 95 H 0.00 0.59 -0.20 -0.55 8.37 8.22 1jhbA6 LEU 95 HA 0.00 0.03 0.19 -0.75 4.35 3.82 1jhbA6 LEU 95 HB2 0.01 0.05 -0.54 -0.04 1.64 1.12 1jhbA6 LEU 95 HB3 0.01 0.10 -0.19 -0.04 1.64 1.51 1jhbA6 LEU 95 HG 0.01 -0.04 -0.09 -0.04 1.64 1.47 1jhbA6 LEU 95 HD13 0.02 0.03 -0.12 -0.04 0.93 0.81 1jhbA6 LEU 95 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1jhbA6 LEU 96 H 0.00 0.26 -0.38 -0.55 8.37 7.70 1jhbA6 LEU 96 HA 0.00 0.06 0.38 -0.75 4.35 4.04 1jhbA6 LEU 96 HB2 0.00 0.16 0.12 -0.04 1.64 1.88 1jhbA6 LEU 96 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 1jhbA6 LEU 96 HG 0.00 0.03 0.06 -0.04 1.64 1.70 1jhbA6 LEU 96 HD13 0.01 -0.00 0.00 -0.04 0.93 0.89 1jhbA6 LEU 96 HD23 0.01 -0.01 0.08 -0.04 0.89 0.92 1jhbA6 THR 97 H 0.00 0.32 -0.20 -0.55 8.28 7.86 1jhbA6 THR 97 HA 0.00 0.05 0.57 -0.75 4.39 4.26 1jhbA6 THR 97 HB 0.00 0.04 0.06 -0.04 4.32 4.38 1jhbA6 THR 97 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1jhbA6 ARG 98 H 0.00 0.49 -0.09 -0.55 8.46 8.31 1jhbA6 ARG 98 HA 0.00 0.03 0.33 -0.75 4.34 3.95 1jhbA6 ARG 98 HB2 0.00 0.06 0.12 -0.04 1.90 2.04 1jhbA6 ARG 98 HB3 0.00 0.00 -0.01 -0.04 1.80 1.75 1jhbA6 ARG 98 HG2 0.00 -0.01 0.01 -0.04 1.67 1.64 1jhbA6 ARG 98 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.56 1jhbA6 ARG 98 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 1jhbA6 ARG 98 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1jhbA6 LEU 99 H 0.00 0.73 -0.10 -0.55 8.37 8.45 1jhbA6 LEU 99 HA -0.01 -0.00 0.43 -0.75 4.35 4.02 1jhbA6 LEU 99 HB2 -0.00 0.13 0.16 -0.04 1.64 1.89 1jhbA6 LEU 99 HB3 -0.01 -0.10 -0.00 -0.04 1.64 1.48 1jhbA6 LEU 99 HG -0.00 0.02 0.00 -0.04 1.64 1.62 1jhbA6 LEU 99 HD13 0.00 0.02 -0.15 -0.04 0.93 0.75 1jhbA6 LEU 99 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.75 1jhbA6 LYS 100 H -0.00 0.59 -0.15 -0.55 8.42 8.30 1jhbA6 LYS 100 HA -0.00 -0.19 0.54 -0.75 4.32 3.92 1jhbA6 LYS 100 HB2 -0.00 0.15 0.29 -0.04 1.87 2.27 1jhbA6 LYS 100 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 1jhbA6 LYS 100 HG2 -0.00 -0.12 0.08 -0.04 1.46 1.38 1jhbA6 LYS 100 HG3 -0.00 0.04 0.12 -0.04 1.46 1.58 1jhbA6 LYS 100 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 1jhbA6 LYS 100 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 1jhbA6 LYS 100 HE2 0.00 0.07 -0.12 -0.04 2.99 2.90 1jhbA6 LYS 100 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1jhbA6 GLN 101 H -0.00 0.67 -0.16 -0.55 8.47 8.43 1jhbA6 GLN 101 HA -0.00 -0.02 0.35 -0.75 4.36 3.93 1jhbA6 GLN 101 HB2 0.00 0.06 0.12 -0.04 2.15 2.29 1jhbA6 GLN 101 HB3 0.00 0.12 0.09 -0.04 2.02 2.20 1jhbA6 GLN 101 HG2 0.00 -0.01 0.06 -0.04 2.40 2.41 1jhbA6 GLN 101 HG3 0.00 -0.05 0.06 -0.04 2.39 2.36 1jhbA6 GLN 101 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1jhbA6 GLN 101 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 1jhbA6 ILE 102 H -0.00 0.34 -0.40 -0.55 8.25 7.64 1jhbA6 ILE 102 HA -0.01 0.12 0.66 -0.75 4.18 4.21 1jhbA6 ILE 102 HB -0.01 -0.22 0.21 -0.04 1.89 1.83 1jhbA6 ILE 102 HG12 -0.01 -0.04 -0.01 -0.04 1.49 1.39 1jhbA6 ILE 102 HG13 -0.01 0.21 -0.08 -0.04 1.21 1.29 1jhbA6 ILE 102 HG23 0.00 0.06 -0.08 -0.04 0.93 0.87 1jhbA6 ILE 102 HD13 -0.03 0.01 -0.26 -0.04 0.88 0.56 1jhbA6 GLY 103 H -0.01 0.49 -0.21 -0.55 8.43 8.16 1jhbA6 GLY 103 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 1jhbA6 GLY 103 HA3 -0.01 0.09 0.50 -0.51 4.01 4.08 1jhbA6 ALA 104 H -0.01 0.32 0.00 -0.55 8.40 8.17 1jhbA6 ALA 104 HA -0.02 0.05 0.61 -0.75 4.34 4.23 1jhbA6 ALA 104 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.33 1jhbA6 LEU 105 H -0.01 0.15 -0.04 -0.55 8.37 7.92 1jhbA6 LEU 105 HA -0.00 0.20 -0.22 -0.75 4.35 3.58 1jhbA6 LEU 105 HB2 -0.00 -0.07 0.06 -0.04 1.64 1.59 1jhbA6 LEU 105 HB3 -0.00 0.08 -0.07 -0.04 1.64 1.61 1jhbA6 LEU 105 HG 0.00 0.10 0.09 -0.04 1.64 1.79 1jhbA6 LEU 105 HD13 -0.00 -0.04 0.06 -0.04 0.93 0.91 1jhbA6 LEU 105 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 1jhbA6 GLN 106 H -0.01 0.07 -1.21 -0.55 8.47 6.78 1jhbA6 GLN 106 HA -0.00 0.02 0.00 -0.75 4.36 3.62 1jhbA6 GLN 106 HB2 -0.01 0.13 -0.11 -0.04 2.15 2.12 1jhbA6 GLN 106 HB3 -0.01 0.06 -0.13 -0.04 2.02 1.90 1jhbA6 GLN 106 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 1jhbA6 GLN 106 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.36 1jhbA6 GLN 106 HE21 -0.00 0.04 0.04 -0.04 6.97 7.00 1jhbA6 GLN 106 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63