============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 8 1.000 -1.835 -2.930 3.419 -99.200 -91.000 HIS 10 0.900 -6.538 6.013 6.144 -99.200 -91.000 PHE 19 1.000 -4.019 -9.433 0.569 -99.200 -91.000 TYR 25 0.840 -0.610 -2.013 -7.424 -99.200 -91.000 HIS 30 0.900 -11.168 -4.732 -6.332 -99.200 -91.000 PHE 36 1.000 -6.666 0.809 5.131 -99.200 -91.000 HIS 43 0.900 5.785 8.019 -0.159 -99.200 -91.000 TYR 44 0.840 8.888 0.097 0.493 -99.200 -91.000 HIS 88 0.900 -20.479 2.410 -2.964 -99.200 -91.000 HIS 89 0.900 -18.628 4.307 4.672 -99.200 -91.000 HIS 90 0.900 -24.358 -0.589 -0.608 -99.200 -91.000 HIS 91 0.900 -24.622 -3.964 7.415 -99.200 -91.000 HIS 92 0.900 -20.979 0.486 9.750 -99.200 -91.000 HIS 93 0.900 -19.055 -4.311 14.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrhA7 GLN 1 H 0.01 0.00 0.04 -0.55 8.47 7.98 2jrhA7 GLN 1 HA 0.01 -0.00 0.16 -0.75 4.36 3.77 2jrhA7 GLN 1 HB2 0.01 0.02 -0.05 -0.04 2.15 2.10 2jrhA7 GLN 1 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 2jrhA7 GLN 1 HG2 0.02 -0.21 -0.02 -0.04 2.40 2.14 2jrhA7 GLN 1 HG3 0.02 0.03 -0.26 -0.04 2.39 2.13 2jrhA7 GLN 1 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 2jrhA7 GLN 1 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2jrhA7 SER 2 H 0.02 0.15 0.05 -0.55 8.46 8.14 2jrhA7 SER 2 HA 0.03 -0.05 0.41 -0.75 4.49 4.12 2jrhA7 SER 2 HB2 0.02 0.17 -0.27 -0.04 3.95 3.83 2jrhA7 SER 2 HB3 0.03 0.01 0.29 -0.04 3.93 4.22 2jrhA7 ASP 3 H 0.03 0.10 -0.07 -0.55 8.40 7.91 2jrhA7 ASP 3 HA 0.05 0.11 0.24 -0.75 4.63 4.28 2jrhA7 ASP 3 HB2 0.02 -0.00 -0.47 -0.04 2.71 2.22 2jrhA7 ASP 3 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 2jrhA7 VAL 4 H 0.08 0.43 0.17 -0.55 8.24 8.36 2jrhA7 VAL 4 HA 0.04 0.13 0.65 -0.75 4.13 4.20 2jrhA7 VAL 4 HB 0.11 -0.02 0.15 -0.04 2.12 2.32 2jrhA7 VAL 4 HG13 0.05 0.03 -0.13 -0.04 0.97 0.88 2jrhA7 VAL 4 HG23 0.06 -0.04 0.04 -0.04 0.95 0.97 2jrhA7 ARG 5 H 0.02 0.25 0.23 -0.55 8.46 8.40 2jrhA7 ARG 5 HA 0.01 0.16 0.81 -0.75 4.34 4.57 2jrhA7 ARG 5 HB2 0.01 0.05 0.22 -0.04 1.90 2.14 2jrhA7 ARG 5 HB3 0.00 -0.00 -0.01 -0.04 1.80 1.75 2jrhA7 ARG 5 HG2 -0.00 -0.03 -0.10 -0.04 1.67 1.50 2jrhA7 ARG 5 HG3 0.01 0.08 -0.07 -0.04 1.67 1.64 2jrhA7 ARG 5 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2jrhA7 ARG 5 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2jrhA7 ILE 6 H 0.05 0.67 0.38 -0.55 8.25 8.80 2jrhA7 ILE 6 HA -0.06 -0.01 0.98 -0.75 4.18 4.34 2jrhA7 ILE 6 HB 0.21 0.02 0.09 -0.04 1.89 2.17 2jrhA7 ILE 6 HG12 0.11 -0.04 -0.07 -0.04 1.49 1.45 2jrhA7 ILE 6 HG13 0.07 -0.06 -0.31 -0.04 1.21 0.87 2jrhA7 ILE 6 HG23 -0.48 0.02 -0.05 -0.04 0.93 0.38 2jrhA7 ILE 6 HD13 0.31 0.05 0.00 -0.04 0.88 1.20 2jrhA7 LYS 7 H -0.16 0.43 0.34 -0.55 8.42 8.47 2jrhA7 LYS 7 HA 0.03 0.22 1.02 -0.75 4.32 4.83 2jrhA7 LYS 7 HB2 -0.08 0.07 0.13 -0.04 1.87 1.94 2jrhA7 LYS 7 HB3 -0.03 0.01 0.01 -0.04 1.79 1.74 2jrhA7 LYS 7 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 2jrhA7 LYS 7 HG3 -0.02 -0.06 -0.16 -0.04 1.46 1.18 2jrhA7 LYS 7 HD2 -0.03 -0.03 -0.11 -0.04 1.69 1.48 2jrhA7 LYS 7 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.59 2jrhA7 LYS 7 HE2 -0.00 -0.00 -0.08 -0.04 2.99 2.87 2jrhA7 LYS 7 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 2jrhA7 PHE 8 H 0.25 0.53 0.31 -0.55 8.34 8.88 2jrhA7 PHE 8 HA -0.03 0.21 0.98 -0.75 4.62 5.03 2jrhA7 PHE 8 HB2 0.13 -0.02 0.04 -0.04 3.15 3.26 2jrhA7 PHE 8 HB3 -0.19 0.03 -0.06 -0.04 3.06 2.79 2jrhA7 PHE 8 HD2 -0.12 0.06 -0.11 -0.04 7.28 7.07 2jrhA7 PHE 8 HE2 0.00 -0.01 -0.11 -0.04 7.38 7.22 2jrhA7 PHE 8 HZ 0.10 -0.07 -0.11 -0.04 7.32 7.20 2jrhA7 GLU 9 H 0.07 0.30 0.28 -0.55 8.60 8.70 2jrhA7 GLU 9 HA 0.19 0.42 1.07 -0.75 4.29 5.21 2jrhA7 GLU 9 HB2 0.04 -0.02 -0.09 -0.04 2.09 1.98 2jrhA7 GLU 9 HB3 0.06 -0.08 0.01 -0.04 1.99 1.93 2jrhA7 GLU 9 HG2 0.07 -0.15 -0.29 -0.04 2.34 1.93 2jrhA7 GLU 9 HG3 0.08 0.11 -0.21 -0.04 2.34 2.29 2jrhA7 HIS 10 H 0.27 0.69 0.15 -0.55 8.41 8.97 2jrhA7 HIS 10 HA 0.13 0.16 0.92 -0.75 4.63 5.09 2jrhA7 HIS 10 HB2 0.52 -0.00 -0.18 -0.04 3.26 3.56 2jrhA7 HIS 10 HB3 0.32 0.01 0.06 -0.04 3.20 3.55 2jrhA7 HIS 10 HD2 0.11 0.09 0.24 -0.04 6.97 7.37 2jrhA7 HIS 10 HE1 0.14 0.10 0.00 -0.04 7.75 7.95 2jrhA7 ASN 11 H 0.07 0.22 0.16 -0.55 8.53 8.44 2jrhA7 ASN 11 HA -0.04 0.04 0.36 -0.75 4.76 4.37 2jrhA7 ASN 11 HB2 -0.21 0.15 -0.22 -0.04 2.88 2.56 2jrhA7 ASN 11 HB3 -0.09 -0.00 0.29 -0.04 2.79 2.95 2jrhA7 ASN 11 HD21 -0.13 0.00 0.03 -0.04 7.03 6.89 2jrhA7 ASN 11 HD22 -0.13 0.04 0.04 -0.04 7.74 7.65 2jrhA7 GLY 12 H 0.05 0.06 -0.39 -0.55 8.43 7.60 2jrhA7 GLY 12 HA2 0.03 -0.01 0.26 -0.51 4.01 3.77 2jrhA7 GLY 12 HA3 0.01 0.17 0.64 -0.51 4.01 4.32 2jrhA7 GLU 13 H 0.04 0.37 -0.60 -0.55 8.60 7.86 2jrhA7 GLU 13 HA 0.04 0.00 0.46 -0.75 4.29 4.04 2jrhA7 GLU 13 HB2 0.09 0.09 0.13 -0.04 2.09 2.36 2jrhA7 GLU 13 HB3 0.04 0.02 0.07 -0.04 1.99 2.08 2jrhA7 GLU 13 HG2 0.01 -0.05 0.02 -0.04 2.34 2.29 2jrhA7 GLU 13 HG3 0.00 0.10 0.08 -0.04 2.34 2.48 2jrhA7 ARG 14 H 0.05 0.09 0.23 -0.55 8.46 8.29 2jrhA7 ARG 14 HA 0.11 0.23 0.94 -0.75 4.34 4.87 2jrhA7 ARG 14 HB2 0.04 0.02 0.09 -0.04 1.90 2.01 2jrhA7 ARG 14 HB3 0.05 -0.03 -0.01 -0.04 1.80 1.76 2jrhA7 ARG 14 HG2 0.06 -0.02 0.06 -0.04 1.67 1.74 2jrhA7 ARG 14 HG3 0.04 0.02 -0.03 -0.04 1.67 1.65 2jrhA7 ARG 14 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.16 2jrhA7 ARG 14 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 2jrhA7 ARG 15 H 0.14 0.35 0.30 -0.55 8.46 8.71 2jrhA7 ARG 15 HA 0.09 0.07 0.71 -0.75 4.34 4.45 2jrhA7 ARG 15 HB2 0.24 0.05 -0.30 -0.04 1.90 1.85 2jrhA7 ARG 15 HB3 0.33 -0.07 -0.02 -0.04 1.80 2.00 2jrhA7 ARG 15 HG2 0.12 -0.03 -0.07 -0.04 1.67 1.65 2jrhA7 ARG 15 HG3 0.08 -0.06 0.09 -0.04 1.67 1.74 2jrhA7 ARG 15 HD2 -0.00 -0.04 0.05 -0.04 3.22 3.19 2jrhA7 ARG 15 HD3 0.04 0.17 0.10 -0.04 3.22 3.49 2jrhA7 ILE 16 H 0.07 0.19 0.17 -0.55 8.25 8.13 2jrhA7 ILE 16 HA 0.09 0.22 1.03 -0.75 4.18 4.77 2jrhA7 ILE 16 HB 0.02 -0.01 0.11 -0.04 1.89 1.97 2jrhA7 ILE 16 HG12 0.03 0.05 -0.12 -0.04 1.49 1.41 2jrhA7 ILE 16 HG13 0.04 -0.10 -0.20 -0.04 1.21 0.91 2jrhA7 ILE 16 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.79 2jrhA7 ILE 16 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2jrhA7 ILE 17 H 0.10 0.54 0.26 -0.55 8.25 8.60 2jrhA7 ILE 17 HA -0.13 0.13 0.88 -0.75 4.18 4.31 2jrhA7 ILE 17 HB 0.19 -0.01 0.07 -0.04 1.89 2.10 2jrhA7 ILE 17 HG12 -0.02 0.13 -0.22 -0.04 1.49 1.33 2jrhA7 ILE 17 HG13 0.18 -0.08 -0.54 -0.04 1.21 0.74 2jrhA7 ILE 17 HG23 -0.59 0.01 -0.11 -0.04 0.93 0.20 2jrhA7 ILE 17 HD13 -0.32 -0.00 -0.13 -0.04 0.88 0.38 2jrhA7 ALA 18 H -0.26 0.21 0.13 -0.55 8.40 7.93 2jrhA7 ALA 18 HA -0.10 0.33 1.01 -0.75 4.34 4.82 2jrhA7 ALA 18 HB3 -0.06 0.01 -0.08 -0.04 1.41 1.23 2jrhA7 PHE 19 H 0.05 0.55 0.19 -0.55 8.34 8.58 2jrhA7 PHE 19 HA 0.03 0.17 0.91 -0.75 4.62 4.99 2jrhA7 PHE 19 HB2 0.06 -0.02 0.05 -0.04 3.15 3.19 2jrhA7 PHE 19 HB3 0.04 0.01 -0.08 -0.04 3.06 2.99 2jrhA7 PHE 19 HD2 0.07 0.01 -0.04 -0.04 7.28 7.28 2jrhA7 PHE 19 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 2jrhA7 PHE 19 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 2jrhA7 SER 20 H 0.18 0.16 0.08 -0.55 8.46 8.33 2jrhA7 SER 20 HA 0.07 0.17 0.28 -0.75 4.49 4.25 2jrhA7 SER 20 HB2 0.06 -0.02 0.14 -0.04 3.95 4.09 2jrhA7 SER 20 HB3 0.07 -0.06 0.09 -0.04 3.93 3.98 2jrhA7 ARG 21 H 0.06 -0.04 -0.09 -0.55 8.46 7.83 2jrhA7 ARG 21 HA 0.05 -0.10 0.29 -0.75 4.34 3.83 2jrhA7 ARG 21 HB2 0.04 -0.10 0.15 -0.04 1.90 1.95 2jrhA7 ARG 21 HB3 0.03 0.08 0.02 -0.04 1.80 1.90 2jrhA7 ARG 21 HG2 0.05 -0.18 0.10 -0.04 1.67 1.60 2jrhA7 ARG 21 HG3 0.05 -0.02 0.06 -0.04 1.67 1.72 2jrhA7 ARG 21 HD2 0.03 0.05 0.03 -0.04 3.22 3.28 2jrhA7 ARG 21 HD3 0.03 0.02 0.04 -0.04 3.22 3.26 2jrhA7 PRO 22 HA 0.03 -0.04 0.38 -0.51 4.44 4.29 2jrhA7 PRO 22 HB2 0.01 0.02 -0.01 -0.04 2.28 2.25 2jrhA7 PRO 22 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2jrhA7 PRO 22 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2jrhA7 PRO 22 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2jrhA7 PRO 22 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 2jrhA7 PRO 22 HD3 0.02 0.17 0.41 -0.04 3.65 4.20 2jrhA7 VAL 23 H 0.04 0.06 0.09 -0.55 8.24 7.88 2jrhA7 VAL 23 HA 0.00 0.18 0.44 -0.75 4.13 4.00 2jrhA7 VAL 23 HB 0.10 0.07 -0.06 -0.04 2.12 2.19 2jrhA7 VAL 23 HG13 0.06 -0.02 -0.02 -0.04 0.97 0.94 2jrhA7 VAL 23 HG23 0.01 0.01 -0.15 -0.04 0.95 0.77 2jrhA7 LYS 24 H -0.09 0.21 0.16 -0.55 8.42 8.15 2jrhA7 LYS 24 HA 0.01 0.16 0.80 -0.75 4.32 4.54 2jrhA7 LYS 24 HB2 -0.06 0.15 0.17 -0.04 1.87 2.09 2jrhA7 LYS 24 HB3 -0.04 -0.28 0.04 -0.04 1.79 1.46 2jrhA7 LYS 24 HG2 0.01 -0.08 0.05 -0.04 1.46 1.39 2jrhA7 LYS 24 HG3 0.00 0.09 -0.01 -0.04 1.46 1.50 2jrhA7 LYS 24 HD2 -0.01 0.12 -0.01 -0.04 1.69 1.75 2jrhA7 LYS 24 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.63 2jrhA7 LYS 24 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2jrhA7 LYS 24 HE3 -0.01 0.06 0.00 -0.04 2.99 3.01 2jrhA7 TYR 25 H 0.13 0.23 0.16 -0.55 8.29 8.26 2jrhA7 TYR 25 HA -0.02 0.12 0.32 -0.75 4.56 4.22 2jrhA7 TYR 25 HB2 -0.01 0.03 0.08 -0.04 3.06 3.11 2jrhA7 TYR 25 HB3 -0.01 -0.05 0.10 -0.04 2.98 2.98 2jrhA7 TYR 25 HD2 -0.00 -0.04 -0.17 -0.04 7.15 6.90 2jrhA7 TYR 25 HE2 0.00 0.08 -0.04 -0.04 6.85 6.85 2jrhA7 GLU 26 H 0.12 0.08 -0.15 -0.55 8.60 8.10 2jrhA7 GLU 26 HA 0.04 0.12 0.37 -0.75 4.29 4.07 2jrhA7 GLU 26 HB2 0.03 -0.01 0.02 -0.04 2.09 2.09 2jrhA7 GLU 26 HB3 0.09 0.09 0.01 -0.04 1.99 2.14 2jrhA7 GLU 26 HG2 0.16 -0.07 0.03 -0.04 2.34 2.43 2jrhA7 GLU 26 HG3 0.07 0.01 0.04 -0.04 2.34 2.42 2jrhA7 ASP 27 H -0.07 0.05 -0.36 -0.55 8.40 7.46 2jrhA7 ASP 27 HA -0.10 0.11 0.45 -0.75 4.63 4.34 2jrhA7 ASP 27 HB2 -0.14 -0.07 0.12 -0.04 2.71 2.59 2jrhA7 ASP 27 HB3 -0.34 0.05 0.08 -0.04 2.70 2.45 2jrhA7 VAL 28 H -0.26 0.51 -0.08 -0.55 8.24 7.86 2jrhA7 VAL 28 HA -0.40 0.07 0.38 -0.75 4.13 3.43 2jrhA7 VAL 28 HB -0.18 0.04 0.06 -0.04 2.12 2.00 2jrhA7 VAL 28 HG13 0.24 -0.00 -0.11 -0.04 0.97 1.06 2jrhA7 VAL 28 HG23 -0.24 -0.01 -0.13 -0.04 0.95 0.53 2jrhA7 GLU 29 H -0.28 0.61 -0.10 -0.55 8.60 8.29 2jrhA7 GLU 29 HA -0.18 0.03 0.37 -0.75 4.29 3.76 2jrhA7 GLU 29 HB2 -0.20 -0.01 0.02 -0.04 2.09 1.85 2jrhA7 GLU 29 HB3 -0.56 0.02 0.07 -0.04 1.99 1.48 2jrhA7 GLU 29 HG2 -0.17 0.03 0.22 -0.04 2.34 2.38 2jrhA7 GLU 29 HG3 -0.11 0.08 -0.11 -0.04 2.34 2.16 2jrhA7 HIS 30 H -0.00 0.38 -0.37 -0.55 8.41 7.86 2jrhA7 HIS 30 HA -0.05 0.01 0.36 -0.75 4.63 4.20 2jrhA7 HIS 30 HB2 -0.08 0.20 0.25 -0.04 3.26 3.60 2jrhA7 HIS 30 HB3 -0.04 0.01 -0.01 -0.04 3.20 3.12 2jrhA7 HIS 30 HD2 -0.04 0.00 -0.00 -0.04 6.97 6.89 2jrhA7 HIS 30 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.68 2jrhA7 LYS 31 H 0.03 0.39 -0.25 -0.55 8.42 8.04 2jrhA7 LYS 31 HA 0.08 0.05 0.46 -0.75 4.32 4.16 2jrhA7 LYS 31 HB2 0.14 0.07 0.13 -0.04 1.87 2.17 2jrhA7 LYS 31 HB3 0.09 0.05 0.06 -0.04 1.79 1.95 2jrhA7 LYS 31 HG2 0.07 -0.03 0.04 -0.04 1.46 1.50 2jrhA7 LYS 31 HG3 0.14 -0.01 0.02 -0.04 1.46 1.57 2jrhA7 LYS 31 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.72 2jrhA7 LYS 31 HD3 0.10 0.01 -0.07 -0.04 1.68 1.68 2jrhA7 LYS 31 HE2 0.02 -0.00 -0.12 -0.04 2.99 2.84 2jrhA7 LYS 31 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 2jrhA7 VAL 32 H -0.07 0.49 -0.07 -0.55 8.24 8.04 2jrhA7 VAL 32 HA 0.14 0.02 0.36 -0.75 4.13 3.90 2jrhA7 VAL 32 HB -0.15 0.02 0.04 -0.04 2.12 1.98 2jrhA7 VAL 32 HG13 -0.52 0.00 -0.15 -0.04 0.97 0.27 2jrhA7 VAL 32 HG23 -0.52 0.05 -0.03 -0.04 0.95 0.41 2jrhA7 THR 33 H -0.05 0.70 -0.21 -0.55 8.28 8.18 2jrhA7 THR 33 HA -0.01 0.15 0.26 -0.75 4.39 4.04 2jrhA7 THR 33 HB -0.12 0.06 0.08 -0.04 4.32 4.30 2jrhA7 THR 33 HG23 -0.09 -0.04 -0.18 -0.04 1.22 0.87 2jrhA7 THR 34 H 0.01 0.41 -0.21 -0.55 8.28 7.94 2jrhA7 THR 34 HA 0.03 0.05 0.49 -0.75 4.39 4.21 2jrhA7 THR 34 HB 0.05 0.03 0.13 -0.04 4.32 4.50 2jrhA7 THR 34 HG23 0.06 -0.02 0.02 -0.04 1.22 1.24 2jrhA7 VAL 35 H 0.08 0.62 -0.03 -0.55 8.24 8.36 2jrhA7 VAL 35 HA -0.04 0.02 0.46 -0.75 4.13 3.82 2jrhA7 VAL 35 HB 0.12 -0.00 0.08 -0.04 2.12 2.28 2jrhA7 VAL 35 HG13 -0.49 -0.02 -0.07 -0.04 0.97 0.34 2jrhA7 VAL 35 HG23 0.01 -0.06 0.03 -0.04 0.95 0.89 2jrhA7 PHE 36 H 0.31 0.61 -0.12 -0.55 8.34 8.60 2jrhA7 PHE 36 HA 0.04 0.09 0.72 -0.75 4.62 4.71 2jrhA7 PHE 36 HB2 -0.15 0.18 0.02 -0.04 3.15 3.16 2jrhA7 PHE 36 HB3 -0.38 -0.10 0.09 -0.04 3.06 2.62 2jrhA7 PHE 36 HD2 -0.18 0.07 0.02 -0.04 7.28 7.16 2jrhA7 PHE 36 HE2 -0.04 -0.03 -0.19 -0.04 7.38 7.08 2jrhA7 PHE 36 HZ 0.03 -0.02 -0.18 -0.04 7.32 7.11 2jrhA7 GLY 37 H 0.10 0.07 -0.63 -0.55 8.43 7.43 2jrhA7 GLY 37 HA2 0.06 0.02 0.38 -0.51 4.01 3.96 2jrhA7 GLY 37 HA3 0.08 -0.01 0.39 -0.51 4.01 3.97 2jrhA7 GLN 38 H 0.01 0.17 0.19 -0.55 8.47 8.30 2jrhA7 GLN 38 HA 0.00 0.07 0.70 -0.75 4.36 4.38 2jrhA7 GLN 38 HB2 -0.03 -0.08 0.07 -0.04 2.15 2.08 2jrhA7 GLN 38 HB3 -0.03 0.05 -0.11 -0.04 2.02 1.88 2jrhA7 GLN 38 HG2 -0.04 0.05 -0.04 -0.04 2.40 2.33 2jrhA7 GLN 38 HG3 -0.03 0.01 -0.01 -0.04 2.39 2.33 2jrhA7 GLN 38 HE21 -0.10 0.04 -0.07 -0.04 6.97 6.80 2jrhA7 GLN 38 HE22 -0.09 -0.04 -0.04 -0.04 7.69 7.48 2jrhA7 PRO 39 HA -0.01 0.05 0.41 -0.51 4.44 4.38 2jrhA7 PRO 39 HB2 0.00 0.07 -0.01 -0.04 2.28 2.31 2jrhA7 PRO 39 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2jrhA7 PRO 39 HG2 0.01 -0.04 0.04 -0.04 2.03 2.01 2jrhA7 PRO 39 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2jrhA7 PRO 39 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 2jrhA7 PRO 39 HD3 0.00 0.12 0.28 -0.04 3.65 4.01 2jrhA7 LEU 40 H -0.01 0.14 0.17 -0.55 8.37 8.13 2jrhA7 LEU 40 HA 0.00 0.16 0.89 -0.75 4.35 4.65 2jrhA7 LEU 40 HB2 -0.04 -0.04 -0.05 -0.04 1.64 1.46 2jrhA7 LEU 40 HB3 -0.06 -0.04 -0.16 -0.04 1.64 1.34 2jrhA7 LEU 40 HG -0.01 0.07 -0.41 -0.04 1.64 1.25 2jrhA7 LEU 40 HD13 -0.05 -0.02 -0.24 -0.04 0.93 0.58 2jrhA7 LEU 40 HD23 -0.13 -0.01 -0.27 -0.04 0.89 0.45 2jrhA7 ASP 41 H 0.01 0.40 0.11 -0.55 8.40 8.37 2jrhA7 ASP 41 HA 0.02 0.12 0.94 -0.75 4.63 4.96 2jrhA7 ASP 41 HB2 0.02 0.16 0.07 -0.04 2.71 2.91 2jrhA7 ASP 41 HB3 0.03 -0.08 0.10 -0.04 2.70 2.71 2jrhA7 LEU 42 H 0.05 0.17 0.08 -0.55 8.37 8.13 2jrhA7 LEU 42 HA 0.07 0.15 0.66 -0.75 4.35 4.48 2jrhA7 LEU 42 HB2 0.13 -0.03 0.17 -0.04 1.64 1.86 2jrhA7 LEU 42 HB3 0.13 0.02 0.02 -0.04 1.64 1.76 2jrhA7 LEU 42 HG 0.03 0.03 -0.16 -0.04 1.64 1.49 2jrhA7 LEU 42 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 2jrhA7 LEU 42 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 2jrhA7 HIS 43 H 0.14 0.48 0.19 -0.55 8.41 8.68 2jrhA7 HIS 43 HA 0.06 0.06 0.96 -0.75 4.63 4.96 2jrhA7 HIS 43 HB2 0.03 -0.06 -0.09 -0.04 3.26 3.10 2jrhA7 HIS 43 HB3 0.02 0.19 0.16 -0.04 3.20 3.53 2jrhA7 HIS 43 HD2 0.06 -0.06 0.01 -0.04 6.97 6.94 2jrhA7 HIS 43 HE1 0.01 -0.01 -0.10 -0.04 7.75 7.62 2jrhA7 TYR 44 H 0.26 0.31 0.23 -0.55 8.29 8.54 2jrhA7 TYR 44 HA -0.10 0.11 0.99 -0.75 4.56 4.81 2jrhA7 TYR 44 HB2 -0.01 -0.04 -0.03 -0.04 3.06 2.94 2jrhA7 TYR 44 HB3 0.00 0.24 0.20 -0.04 2.98 3.38 2jrhA7 TYR 44 HD2 -0.04 -0.07 -0.17 -0.04 7.15 6.83 2jrhA7 TYR 44 HE2 -0.03 -0.04 -0.11 -0.04 6.85 6.62 2jrhA7 MET 45 H -0.59 0.37 0.25 -0.55 8.47 7.95 2jrhA7 MET 45 HA -0.25 0.11 1.01 -0.75 4.52 4.64 2jrhA7 MET 45 HB2 -0.20 0.03 -0.10 -0.04 2.15 1.84 2jrhA7 MET 45 HB3 -0.36 -0.02 -0.14 -0.04 2.03 1.46 2jrhA7 MET 45 HG2 -0.22 -0.02 -0.02 -0.04 2.63 2.32 2jrhA7 MET 45 HG3 -0.31 0.08 0.25 -0.04 2.56 2.54 2jrhA7 MET 45 HE3 -0.13 0.01 -0.01 -0.04 2.10 1.93 2jrhA7 ASN 46 H -0.15 0.33 0.19 -0.55 8.53 8.36 2jrhA7 ASN 46 HA -0.25 0.17 0.72 -0.75 4.76 4.64 2jrhA7 ASN 46 HB2 0.13 0.01 0.10 -0.04 2.88 3.09 2jrhA7 ASN 46 HB3 0.01 -0.20 0.21 -0.04 2.79 2.77 2jrhA7 ASN 46 HD21 0.22 -0.02 -0.02 -0.04 7.03 7.17 2jrhA7 ASN 46 HD22 0.10 0.03 -0.03 -0.04 7.74 7.80 2jrhA7 ASN 47 H -0.04 -0.07 0.11 -0.55 8.53 7.98 2jrhA7 ASN 47 HA -0.05 0.25 0.67 -0.75 4.76 4.87 2jrhA7 ASN 47 HB2 -0.02 -0.08 -0.01 -0.04 2.88 2.73 2jrhA7 ASN 47 HB3 -0.02 0.03 0.06 -0.04 2.79 2.81 2jrhA7 ASN 47 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.92 2jrhA7 ASN 47 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.71 2jrhA7 GLU 48 H -0.01 0.11 0.18 -0.55 8.60 8.33 2jrhA7 GLU 48 HA -0.01 0.27 0.85 -0.75 4.29 4.65 2jrhA7 GLU 48 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 2jrhA7 GLU 48 HB3 0.00 0.03 0.16 -0.04 1.99 2.14 2jrhA7 GLU 48 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 2jrhA7 GLU 48 HG3 -0.01 0.06 -0.21 -0.04 2.34 2.14 2jrhA7 LEU 49 H -0.00 -0.11 0.03 -0.55 8.37 7.74 2jrhA7 LEU 49 HA 0.02 0.25 0.93 -0.75 4.35 4.80 2jrhA7 LEU 49 HB2 0.04 0.08 0.01 -0.04 1.64 1.72 2jrhA7 LEU 49 HB3 0.02 0.06 -0.09 -0.04 1.64 1.59 2jrhA7 LEU 49 HG 0.05 -0.13 0.08 -0.04 1.64 1.61 2jrhA7 LEU 49 HD13 0.06 0.03 -0.09 -0.04 0.93 0.89 2jrhA7 LEU 49 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 2jrhA7 SER 50 H 0.05 0.23 0.14 -0.55 8.46 8.33 2jrhA7 SER 50 HA 0.02 0.21 1.08 -0.75 4.49 5.06 2jrhA7 SER 50 HB2 0.19 -0.02 0.03 -0.04 3.95 4.11 2jrhA7 SER 50 HB3 0.09 0.08 0.01 -0.04 3.93 4.07 2jrhA7 ILE 51 H 0.19 0.60 0.28 -0.55 8.25 8.77 2jrhA7 ILE 51 HA 0.10 0.14 0.95 -0.75 4.18 4.62 2jrhA7 ILE 51 HB 0.07 -0.01 -0.00 -0.04 1.89 1.90 2jrhA7 ILE 51 HG12 0.05 0.06 -0.15 -0.04 1.49 1.41 2jrhA7 ILE 51 HG13 0.11 -0.13 -0.59 -0.04 1.21 0.56 2jrhA7 ILE 51 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.81 2jrhA7 ILE 51 HD13 0.04 0.00 -0.11 -0.04 0.88 0.78 2jrhA7 LEU 52 H 0.08 0.17 0.17 -0.55 8.37 8.23 2jrhA7 LEU 52 HA 0.16 0.15 0.85 -0.75 4.35 4.76 2jrhA7 LEU 52 HB2 0.03 -0.03 0.16 -0.04 1.64 1.76 2jrhA7 LEU 52 HB3 0.04 0.02 0.03 -0.04 1.64 1.69 2jrhA7 LEU 52 HG 0.07 -0.03 -0.08 -0.04 1.64 1.56 2jrhA7 LEU 52 HD13 -0.02 0.01 0.00 -0.04 0.93 0.87 2jrhA7 LEU 52 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 2jrhA7 LEU 53 H 0.10 0.36 0.10 -0.55 8.37 8.39 2jrhA7 LEU 53 HA -0.02 0.06 0.94 -0.75 4.35 4.59 2jrhA7 LEU 53 HB2 0.02 -0.05 -0.08 -0.04 1.64 1.48 2jrhA7 LEU 53 HB3 -0.04 0.06 -0.26 -0.04 1.64 1.36 2jrhA7 LEU 53 HG 0.12 0.06 0.06 -0.04 1.64 1.84 2jrhA7 LEU 53 HD13 0.19 0.00 -0.04 -0.04 0.93 1.05 2jrhA7 LEU 53 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 2jrhA7 LYS 54 H -0.04 0.14 0.04 -0.55 8.42 8.01 2jrhA7 LYS 54 HA 0.05 0.22 0.76 -0.75 4.32 4.59 2jrhA7 LYS 54 HB2 -0.02 0.05 0.07 -0.04 1.87 1.93 2jrhA7 LYS 54 HB3 0.00 0.04 0.04 -0.04 1.79 1.83 2jrhA7 LYS 54 HG2 -0.06 -0.19 0.13 -0.04 1.46 1.30 2jrhA7 LYS 54 HG3 -0.06 0.01 -0.08 -0.04 1.46 1.29 2jrhA7 LYS 54 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 2jrhA7 LYS 54 HD3 -0.02 0.05 0.00 -0.04 1.68 1.68 2jrhA7 LYS 54 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 2jrhA7 LYS 54 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.83 2jrhA7 ASN 55 H -0.16 -0.02 0.10 -0.55 8.53 7.91 2jrhA7 ASN 55 HA -0.37 0.29 0.82 -0.75 4.76 4.75 2jrhA7 ASN 55 HB2 -0.12 0.00 0.14 -0.04 2.88 2.86 2jrhA7 ASN 55 HB3 -0.14 -0.16 0.13 -0.04 2.79 2.58 2jrhA7 ASN 55 HD21 -0.07 -0.03 0.05 -0.04 7.03 6.94 2jrhA7 ASN 55 HD22 -0.06 0.09 0.02 -0.04 7.74 7.76 2jrhA7 GLN 56 H -0.23 0.24 0.17 -0.55 8.47 8.11 2jrhA7 GLN 56 HA -0.15 0.11 0.43 -0.75 4.36 3.99 2jrhA7 GLN 56 HB2 -0.09 0.04 0.19 -0.04 2.15 2.25 2jrhA7 GLN 56 HB3 -0.05 0.09 -0.01 -0.04 2.02 2.01 2jrhA7 GLN 56 HG2 0.06 -0.03 0.14 -0.04 2.40 2.53 2jrhA7 GLN 56 HG3 0.03 -0.02 0.11 -0.04 2.39 2.47 2jrhA7 GLN 56 HE21 0.05 -0.04 0.08 -0.04 6.97 7.01 2jrhA7 GLN 56 HE22 0.02 0.10 0.03 -0.04 7.69 7.80 2jrhA7 ASP 57 H -0.10 0.07 -0.16 -0.55 8.40 7.66 2jrhA7 ASP 57 HA -0.04 0.13 0.38 -0.75 4.63 4.34 2jrhA7 ASP 57 HB2 -0.06 -0.01 0.11 -0.04 2.71 2.71 2jrhA7 ASP 57 HB3 -0.06 0.03 0.01 -0.04 2.70 2.63 2jrhA7 ASP 58 H -0.09 0.06 -0.24 -0.55 8.40 7.58 2jrhA7 ASP 58 HA -0.06 0.11 0.40 -0.75 4.63 4.32 2jrhA7 ASP 58 HB2 -0.08 -0.10 0.17 -0.04 2.71 2.66 2jrhA7 ASP 58 HB3 -0.06 0.07 -0.03 -0.04 2.70 2.64 2jrhA7 LEU 59 H -0.07 0.31 -0.24 -0.55 8.37 7.82 2jrhA7 LEU 59 HA -0.01 0.06 0.34 -0.75 4.35 3.98 2jrhA7 LEU 59 HB2 0.16 0.07 0.02 -0.04 1.64 1.84 2jrhA7 LEU 59 HB3 0.05 0.03 0.12 -0.04 1.64 1.81 2jrhA7 LEU 59 HG 0.07 -0.01 -0.19 -0.04 1.64 1.47 2jrhA7 LEU 59 HD13 0.17 0.01 -0.06 -0.04 0.93 1.00 2jrhA7 LEU 59 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.88 2jrhA7 ASP 60 H -0.02 0.63 -0.15 -0.55 8.40 8.31 2jrhA7 ASP 60 HA -0.00 0.02 0.43 -0.75 4.63 4.33 2jrhA7 ASP 60 HB2 -0.01 0.13 0.15 -0.04 2.71 2.94 2jrhA7 ASP 60 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 2jrhA7 LYS 61 H -0.05 0.50 -0.17 -0.55 8.42 8.15 2jrhA7 LYS 61 HA -0.04 0.02 0.41 -0.75 4.32 3.96 2jrhA7 LYS 61 HB2 -0.05 0.16 0.17 -0.04 1.87 2.11 2jrhA7 LYS 61 HB3 -0.07 0.04 0.01 -0.04 1.79 1.73 2jrhA7 LYS 61 HG2 -0.03 -0.01 0.05 -0.04 1.46 1.42 2jrhA7 LYS 61 HG3 -0.04 -0.02 -0.00 -0.04 1.46 1.36 2jrhA7 LYS 61 HD2 -0.05 0.01 -0.11 -0.04 1.69 1.50 2jrhA7 LYS 61 HD3 -0.03 -0.04 0.06 -0.04 1.68 1.62 2jrhA7 LYS 61 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2jrhA7 LYS 61 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2jrhA7 ALA 62 H -0.10 0.50 -0.27 -0.55 8.40 7.99 2jrhA7 ALA 62 HA -0.20 0.01 0.37 -0.75 4.34 3.77 2jrhA7 ALA 62 HB3 -0.36 0.04 0.03 -0.04 1.41 1.08 2jrhA7 ILE 63 H -0.04 0.40 -0.24 -0.55 8.25 7.82 2jrhA7 ILE 63 HA 0.00 0.04 0.40 -0.75 4.18 3.87 2jrhA7 ILE 63 HB 0.00 0.12 0.14 -0.04 1.89 2.11 2jrhA7 ILE 63 HG12 0.03 -0.05 0.00 -0.04 1.49 1.43 2jrhA7 ILE 63 HG13 0.00 0.17 0.11 -0.04 1.21 1.45 2jrhA7 ILE 63 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.85 2jrhA7 ILE 63 HD13 0.03 -0.04 -0.04 -0.04 0.88 0.79 2jrhA7 ASP 64 H -0.02 0.43 -0.17 -0.55 8.40 8.09 2jrhA7 ASP 64 HA -0.00 0.01 0.37 -0.75 4.63 4.25 2jrhA7 ASP 64 HB2 -0.01 0.07 0.16 -0.04 2.71 2.88 2jrhA7 ASP 64 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 2jrhA7 ILE 65 H -0.02 0.36 -0.35 -0.55 8.25 7.69 2jrhA7 ILE 65 HA -0.00 0.02 0.41 -0.75 4.18 3.85 2jrhA7 ILE 65 HB -0.01 0.14 0.11 -0.04 1.89 2.09 2jrhA7 ILE 65 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.38 2jrhA7 ILE 65 HG13 -0.03 0.16 0.10 -0.04 1.21 1.39 2jrhA7 ILE 65 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 2jrhA7 ILE 65 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.64 2jrhA7 LEU 66 H 0.01 0.37 -0.14 -0.55 8.37 8.06 2jrhA7 LEU 66 HA 0.03 -0.02 0.41 -0.75 4.35 4.01 2jrhA7 LEU 66 HB2 0.05 -0.07 0.02 -0.04 1.64 1.60 2jrhA7 LEU 66 HB3 0.02 0.06 0.12 -0.04 1.64 1.80 2jrhA7 LEU 66 HG 0.02 0.20 -0.30 -0.04 1.64 1.52 2jrhA7 LEU 66 HD13 0.03 -0.01 -0.49 -0.04 0.93 0.42 2jrhA7 LEU 66 HD23 0.02 0.01 -0.26 -0.04 0.89 0.62 2jrhA7 ASP 67 H 0.01 0.50 -0.10 -0.55 8.40 8.26 2jrhA7 ASP 67 HA 0.01 0.07 0.37 -0.75 4.63 4.32 2jrhA7 ASP 67 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 2jrhA7 ASP 67 HB3 0.01 -0.04 -0.04 -0.04 2.70 2.59 2jrhA7 ARG 68 H 0.01 0.39 -0.30 -0.55 8.46 8.00 2jrhA7 ARG 68 HA 0.00 -0.02 0.42 -0.75 4.34 4.00 2jrhA7 ARG 68 HB2 0.00 0.19 0.20 -0.04 1.90 2.25 2jrhA7 ARG 68 HB3 0.00 -0.06 -0.03 -0.04 1.80 1.68 2jrhA7 ARG 68 HG2 0.00 -0.03 0.08 -0.04 1.67 1.68 2jrhA7 ARG 68 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 2jrhA7 ARG 68 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2jrhA7 ARG 68 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2jrhA7 SER 69 H 0.01 0.41 -0.27 -0.55 8.46 8.06 2jrhA7 SER 69 HA 0.01 -0.05 0.68 -0.75 4.49 4.37 2jrhA7 SER 69 HB2 0.01 0.01 0.12 -0.04 3.95 4.06 2jrhA7 SER 69 HB3 0.02 0.17 0.26 -0.04 3.93 4.34 2jrhA7 SER 70 H 0.00 0.10 0.22 -0.55 8.46 8.24 2jrhA7 SER 70 HA 0.00 0.20 0.41 -0.75 4.49 4.34 2jrhA7 SER 70 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 2jrhA7 SER 70 HB3 0.00 0.05 0.11 -0.04 3.93 4.04 2jrhA7 SER 71 H 0.00 -0.02 -0.09 -0.55 8.46 7.81 2jrhA7 SER 71 HA 0.00 0.10 0.47 -0.75 4.49 4.31 2jrhA7 SER 71 HB2 -0.00 0.02 -0.04 -0.04 3.95 3.89 2jrhA7 SER 71 HB3 -0.00 0.00 0.07 -0.04 3.93 3.96 2jrhA7 MET 72 H 0.01 -0.01 -0.31 -0.55 8.47 7.61 2jrhA7 MET 72 HA 0.00 -0.01 0.63 -0.75 4.52 4.38 2jrhA7 MET 72 HB2 0.01 -0.12 0.12 -0.04 2.15 2.12 2jrhA7 MET 72 HB3 0.02 0.13 0.15 -0.04 2.03 2.29 2jrhA7 MET 72 HG2 0.01 0.08 0.08 -0.04 2.63 2.75 2jrhA7 MET 72 HG3 0.01 -0.05 0.03 -0.04 2.56 2.51 2jrhA7 MET 72 HE3 0.05 0.03 0.07 -0.04 2.10 2.21 2jrhA7 LYS 73 H -0.00 0.06 0.27 -0.55 8.42 8.19 2jrhA7 LYS 73 HA 0.01 0.27 0.87 -0.75 4.32 4.71 2jrhA7 LYS 73 HB2 0.00 -0.06 0.05 -0.04 1.87 1.82 2jrhA7 LYS 73 HB3 0.00 0.11 -0.03 -0.04 1.79 1.83 2jrhA7 LYS 73 HG2 -0.00 0.08 0.07 -0.04 1.46 1.56 2jrhA7 LYS 73 HG3 -0.00 -0.15 0.19 -0.04 1.46 1.46 2jrhA7 LYS 73 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 2jrhA7 LYS 73 HD3 0.00 -0.01 -0.11 -0.04 1.68 1.52 2jrhA7 LYS 73 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2jrhA7 LYS 73 HE3 -0.00 0.03 0.01 -0.04 2.99 3.00 2jrhA7 SER 74 H -0.00 0.02 0.21 -0.55 8.46 8.14 2jrhA7 SER 74 HA -0.00 0.32 1.02 -0.75 4.49 5.08 2jrhA7 SER 74 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 2jrhA7 SER 74 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 2jrhA7 LEU 75 H -0.03 0.31 0.29 -0.55 8.37 8.39 2jrhA7 LEU 75 HA 0.01 0.14 0.76 -0.75 4.35 4.51 2jrhA7 LEU 75 HB2 -0.04 -0.03 0.20 -0.04 1.64 1.73 2jrhA7 LEU 75 HB3 -0.01 0.00 -0.04 -0.04 1.64 1.55 2jrhA7 LEU 75 HG 0.10 0.07 -0.10 -0.04 1.64 1.67 2jrhA7 LEU 75 HD13 0.03 0.00 -0.11 -0.04 0.93 0.82 2jrhA7 LEU 75 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.80 2jrhA7 ARG 76 H -0.10 0.22 0.15 -0.55 8.46 8.18 2jrhA7 ARG 76 HA -0.13 0.22 0.85 -0.75 4.34 4.52 2jrhA7 ARG 76 HB2 -0.17 0.09 0.31 -0.04 1.90 2.08 2jrhA7 ARG 76 HB3 -0.12 0.01 0.10 -0.04 1.80 1.76 2jrhA7 ARG 76 HG2 -0.07 0.00 0.02 -0.04 1.67 1.58 2jrhA7 ARG 76 HG3 -0.07 -0.05 -0.18 -0.04 1.67 1.33 2jrhA7 ARG 76 HD2 -0.05 0.16 0.06 -0.04 3.22 3.35 2jrhA7 ARG 76 HD3 -0.10 0.03 0.16 -0.04 3.22 3.28 2jrhA7 ILE 77 H -0.22 0.49 0.16 -0.55 8.25 8.13 2jrhA7 ILE 77 HA -0.16 0.05 0.97 -0.75 4.18 4.29 2jrhA7 ILE 77 HB -0.27 0.02 0.05 -0.04 1.89 1.66 2jrhA7 ILE 77 HG12 0.18 -0.03 -0.16 -0.04 1.49 1.45 2jrhA7 ILE 77 HG13 -0.10 -0.05 -0.31 -0.04 1.21 0.71 2jrhA7 ILE 77 HG23 0.03 0.03 -0.19 -0.04 0.93 0.76 2jrhA7 ILE 77 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.64 2jrhA7 LEU 78 H -0.10 0.37 0.34 -0.55 8.37 8.43 2jrhA7 LEU 78 HA -0.02 0.15 0.97 -0.75 4.35 4.70 2jrhA7 LEU 78 HB2 -0.06 0.01 0.02 -0.04 1.64 1.57 2jrhA7 LEU 78 HB3 -0.05 -0.02 0.16 -0.04 1.64 1.70 2jrhA7 LEU 78 HG 0.05 0.01 -0.29 -0.04 1.64 1.38 2jrhA7 LEU 78 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 2jrhA7 LEU 78 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 2jrhA7 LEU 79 H 0.01 0.35 0.29 -0.55 8.37 8.47 2jrhA7 LEU 79 HA 0.02 0.29 1.07 -0.75 4.35 4.98 2jrhA7 LEU 79 HB2 -0.13 -0.02 -0.05 -0.04 1.64 1.40 2jrhA7 LEU 79 HB3 -0.07 -0.06 -0.03 -0.04 1.64 1.44 2jrhA7 LEU 79 HG -0.09 0.20 0.25 -0.04 1.64 1.96 2jrhA7 LEU 79 HD13 -0.49 -0.01 -0.11 -0.04 0.93 0.28 2jrhA7 LEU 79 HD23 -0.53 -0.02 -0.07 -0.04 0.89 0.23 2jrhA7 LEU 80 H 0.04 0.36 0.29 -0.55 8.37 8.51 2jrhA7 LEU 80 HA 0.14 0.16 1.03 -0.75 4.35 4.92 2jrhA7 LEU 80 HB2 0.06 -0.04 0.11 -0.04 1.64 1.73 2jrhA7 LEU 80 HB3 0.07 0.10 -0.03 -0.04 1.64 1.74 2jrhA7 LEU 80 HG 0.10 0.05 -0.05 -0.04 1.64 1.69 2jrhA7 LEU 80 HD13 0.09 -0.03 -0.28 -0.04 0.93 0.67 2jrhA7 LEU 80 HD23 0.06 0.00 -0.04 -0.04 0.89 0.87 2jrhA7 SER 81 H 0.20 0.16 0.17 -0.55 8.46 8.45 2jrhA7 SER 81 HA 0.05 0.07 0.70 -0.75 4.49 4.56 2jrhA7 SER 81 HB2 0.11 -0.00 0.03 -0.04 3.95 4.04 2jrhA7 SER 81 HB3 0.12 0.13 0.04 -0.04 3.93 4.18 2jrhA7 GLN 82 H 0.03 0.57 0.23 -0.55 8.47 8.76 2jrhA7 GLN 82 HA 0.03 0.11 0.56 -0.75 4.36 4.31 2jrhA7 GLN 82 HB2 0.02 -0.03 -0.00 -0.04 2.15 2.09 2jrhA7 GLN 82 HB3 0.02 0.02 0.04 -0.04 2.02 2.05 2jrhA7 GLN 82 HG2 0.01 -0.03 0.05 -0.04 2.40 2.38 2jrhA7 GLN 82 HG3 0.01 0.01 0.18 -0.04 2.39 2.55 2jrhA7 GLN 82 HE21 0.01 0.06 -0.02 -0.04 6.97 6.99 2jrhA7 GLN 82 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.57 2jrhA7 ASP 83 H 0.05 0.13 -0.44 -0.55 8.40 7.60 2jrhA7 ASP 83 HA 0.02 0.13 0.75 -0.75 4.63 4.79 2jrhA7 ASP 83 HB2 0.03 0.02 -0.10 -0.04 2.71 2.62 2jrhA7 ASP 83 HB3 0.03 0.12 -0.05 -0.04 2.70 2.76 2jrhA7 ARG 84 H 0.02 0.04 0.15 -0.55 8.46 8.13 2jrhA7 ARG 84 HA 0.04 0.23 0.85 -0.75 4.34 4.71 2jrhA7 ARG 84 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 2jrhA7 ARG 84 HB3 0.02 0.02 0.03 -0.04 1.80 1.82 2jrhA7 ARG 84 HG2 0.02 0.09 -0.16 -0.04 1.67 1.58 2jrhA7 ARG 84 HG3 0.02 -0.02 -0.08 -0.04 1.67 1.55 2jrhA7 ARG 84 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2jrhA7 ARG 84 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 2jrhA7 ASN 85 H 0.02 -0.05 0.13 -0.55 8.53 8.08 2jrhA7 ASN 85 HA 0.02 0.17 0.80 -0.75 4.76 5.00 2jrhA7 ASN 85 HB2 0.01 -0.06 0.07 -0.04 2.88 2.85 2jrhA7 ASN 85 HB3 0.00 0.01 -0.04 -0.04 2.79 2.72 2jrhA7 ASN 85 HD21 0.01 0.01 -0.02 -0.04 7.03 7.00 2jrhA7 ASN 85 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2jrhA7 LEU 86 H -0.00 0.14 0.13 -0.55 8.37 8.09 2jrhA7 LEU 86 HA -0.02 0.18 0.81 -0.75 4.35 4.56 2jrhA7 LEU 86 HB2 -0.06 -0.05 0.04 -0.04 1.64 1.52 2jrhA7 LEU 86 HB3 -0.11 0.10 -0.03 -0.04 1.64 1.56 2jrhA7 LEU 86 HG 0.05 -0.04 -0.26 -0.04 1.64 1.35 2jrhA7 LEU 86 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.96 2jrhA7 LEU 86 HD23 0.10 0.03 -0.16 -0.04 0.89 0.82 2jrhA7 GLU 87 H -0.07 0.22 0.18 -0.55 8.60 8.39 2jrhA7 GLU 87 HA -0.09 0.16 0.86 -0.75 4.29 4.46 2jrhA7 GLU 87 HB2 -0.01 0.03 -0.03 -0.04 2.09 2.03 2jrhA7 GLU 87 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 2jrhA7 GLU 87 HG2 0.00 -0.14 0.13 -0.04 2.34 2.29 2jrhA7 GLU 87 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.30 2jrhA7 HIS 88 H 0.02 0.08 0.10 -0.55 8.41 8.06 2jrhA7 HIS 88 HA 0.04 -0.03 0.37 -0.75 4.63 4.25 2jrhA7 HIS 88 HB2 -0.02 -0.06 -0.11 -0.04 3.26 3.03 2jrhA7 HIS 88 HB3 -0.02 0.22 0.27 -0.04 3.20 3.63 2jrhA7 HIS 88 HD2 -0.04 0.02 -0.04 -0.04 6.97 6.86 2jrhA7 HIS 88 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.61 2jrhA7 HIS 89 H 0.04 0.13 0.03 -0.55 8.41 8.07 2jrhA7 HIS 89 HA 0.04 0.19 0.83 -0.75 4.63 4.93 2jrhA7 HIS 89 HB2 0.02 -0.06 -0.05 -0.04 3.26 3.13 2jrhA7 HIS 89 HB3 -0.01 0.02 -0.14 -0.04 3.20 3.03 2jrhA7 HIS 89 HD2 0.07 0.20 0.09 -0.04 6.97 7.29 2jrhA7 HIS 89 HE1 0.06 -0.02 -0.09 -0.04 7.75 7.66 2jrhA7 HIS 90 H 0.15 0.18 0.05 -0.55 8.41 8.24 2jrhA7 HIS 90 HA -0.05 0.18 0.87 -0.75 4.63 4.87 2jrhA7 HIS 90 HB2 0.00 -0.00 0.16 -0.04 3.26 3.38 2jrhA7 HIS 90 HB3 -0.02 0.03 0.01 -0.04 3.20 3.18 2jrhA7 HIS 90 HD2 -0.26 -0.05 -0.41 -0.04 6.97 6.21 2jrhA7 HIS 90 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 2jrhA7 HIS 91 H 0.14 0.16 0.18 -0.55 8.41 8.34 2jrhA7 HIS 91 HA -0.21 0.17 0.82 -0.75 4.63 4.66 2jrhA7 HIS 91 HB2 0.00 -0.07 -0.12 -0.04 3.26 3.03 2jrhA7 HIS 91 HB3 0.00 0.04 -0.05 -0.04 3.20 3.14 2jrhA7 HIS 91 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.89 2jrhA7 HIS 91 HE1 -0.01 -0.02 0.05 -0.04 7.75 7.72 2jrhA7 HIS 92 H -0.42 0.22 0.17 -0.55 8.41 7.83 2jrhA7 HIS 92 HA -0.07 0.19 0.78 -0.75 4.63 4.77 2jrhA7 HIS 92 HB2 -0.11 -0.05 0.07 -0.04 3.26 3.13 2jrhA7 HIS 92 HB3 -0.19 0.08 -0.11 -0.04 3.20 2.94 2jrhA7 HIS 92 HD2 -0.21 0.03 -0.10 -0.04 6.97 6.65 2jrhA7 HIS 92 HE1 -0.07 -0.00 -0.02 -0.04 7.75 7.61 2jrhA7 HIS 93 H 0.07 0.11 0.06 -0.55 8.41 8.10 2jrhA7 HIS 93 HA -0.07 0.06 0.21 -0.75 4.63 4.07 2jrhA7 HIS 93 HB2 -0.18 -0.04 -0.24 -0.04 3.26 2.76 2jrhA7 HIS 93 HB3 -0.07 0.23 0.29 -0.04 3.20 3.61 2jrhA7 HIS 93 HD2 -0.07 -0.00 0.05 -0.04 6.97 6.90 2jrhA7 HIS 93 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.67