============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 3 0.900 14.721 -1.913 7.181 -99.200 -91.000 PHE 10 1.000 -2.315 5.232 18.831 -99.200 -91.000 PHE 14 1.000 -8.118 20.553 12.915 -99.200 -91.000 HIS 16 0.900 -15.382 17.098 11.836 -99.200 -91.000 HIS 24 0.900 -4.740 11.465 2.210 -99.200 -91.000 HIS 31 0.900 2.770 2.065 -2.326 -99.200 -91.000 TYR 35 0.840 6.559 -3.918 -2.027 -99.200 -91.000 HIS 38 0.900 5.540 -7.352 -8.094 -99.200 -91.000 PHE 88 1.000 -15.751 12.867 -10.826 -99.200 -91.000 TYR 90 0.840 -20.072 10.874 -0.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmhA12 GLN 1 H -0.00 0.00 0.09 -0.55 8.47 8.01 2jmhA12 GLN 1 HA 0.00 -0.02 0.17 -0.75 4.36 3.75 2jmhA12 GLN 1 HB2 0.00 0.00 0.04 -0.04 2.15 2.16 2jmhA12 GLN 1 HB3 0.00 -0.07 0.03 -0.04 2.02 1.95 2jmhA12 GLN 1 HG2 0.01 -0.01 -0.13 -0.04 2.40 2.24 2jmhA12 GLN 1 HG3 0.00 0.00 0.00 -0.04 2.39 2.36 2jmhA12 GLN 1 HE21 0.01 -0.01 -0.12 -0.04 6.97 6.81 2jmhA12 GLN 1 HE22 0.00 0.00 -0.04 -0.04 7.69 7.62 2jmhA12 GLU 2 H 0.01 0.02 0.07 -0.55 8.60 8.15 2jmhA12 GLU 2 HA 0.03 0.05 0.50 -0.75 4.29 4.12 2jmhA12 GLU 2 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 2jmhA12 GLU 2 HB3 0.01 0.02 -0.02 -0.04 1.99 1.97 2jmhA12 GLU 2 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2jmhA12 GLU 2 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 2jmhA12 HIS 3 H 0.10 0.17 0.12 -0.55 8.41 8.25 2jmhA12 HIS 3 HA -0.01 0.21 0.91 -0.75 4.63 4.98 2jmhA12 HIS 3 HB2 -0.00 0.07 -0.04 -0.04 3.26 3.25 2jmhA12 HIS 3 HB3 -0.00 -0.02 0.22 -0.04 3.20 3.35 2jmhA12 HIS 3 HD2 -0.00 0.06 -0.02 -0.04 6.97 6.95 2jmhA12 HIS 3 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 2jmhA12 LYS 4 H 0.02 0.23 -0.08 -0.55 8.42 8.05 2jmhA12 LYS 4 HA -0.10 0.21 0.94 -0.75 4.32 4.61 2jmhA12 LYS 4 HB2 -0.03 0.10 0.05 -0.04 1.87 1.95 2jmhA12 LYS 4 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.66 2jmhA12 LYS 4 HG2 -0.00 -0.11 -0.11 -0.04 1.46 1.19 2jmhA12 LYS 4 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.42 2jmhA12 LYS 4 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2jmhA12 LYS 4 HD3 -0.02 0.07 -0.03 -0.04 1.68 1.66 2jmhA12 LYS 4 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2jmhA12 LYS 4 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2jmhA12 PRO 5 HA -0.05 0.08 0.40 -0.51 4.44 4.35 2jmhA12 PRO 5 HB2 -0.03 0.04 -0.07 -0.04 2.28 2.19 2jmhA12 PRO 5 HB3 -0.05 0.04 0.08 -0.04 2.02 2.04 2jmhA12 PRO 5 HG2 -0.03 0.01 -0.02 -0.04 2.03 1.94 2jmhA12 PRO 5 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 2jmhA12 PRO 5 HD2 -0.05 0.07 0.20 -0.04 3.68 3.87 2jmhA12 PRO 5 HD3 -0.09 0.17 0.18 -0.04 3.65 3.87 2jmhA12 LYS 6 H -0.01 0.14 0.11 -0.55 8.42 8.11 2jmhA12 LYS 6 HA -0.01 0.15 0.90 -0.75 4.32 4.60 2jmhA12 LYS 6 HB2 0.00 -0.04 0.14 -0.04 1.87 1.93 2jmhA12 LYS 6 HB3 0.00 0.08 -0.02 -0.04 1.79 1.81 2jmhA12 LYS 6 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.39 2jmhA12 LYS 6 HG3 -0.01 0.02 0.00 -0.04 1.46 1.42 2jmhA12 LYS 6 HD2 -0.01 0.07 -0.51 -0.04 1.69 1.20 2jmhA12 LYS 6 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 2jmhA12 LYS 6 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2jmhA12 LYS 6 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 2jmhA12 LYS 7 H -0.00 0.14 0.09 -0.55 8.42 8.09 2jmhA12 LYS 7 HA 0.00 0.01 0.37 -0.75 4.32 3.96 2jmhA12 LYS 7 HB2 -0.00 0.01 0.09 -0.04 1.87 1.93 2jmhA12 LYS 7 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 2jmhA12 LYS 7 HG2 0.01 0.00 -0.00 -0.04 1.46 1.43 2jmhA12 LYS 7 HG3 0.02 0.06 0.06 -0.04 1.46 1.56 2jmhA12 LYS 7 HD2 0.00 0.01 0.04 -0.04 1.69 1.69 2jmhA12 LYS 7 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 2jmhA12 LYS 7 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 2jmhA12 LYS 7 HE3 -0.00 0.00 0.00 -0.04 2.99 2.96 2jmhA12 ASP 8 H 0.03 0.08 0.18 -0.55 8.40 8.13 2jmhA12 ASP 8 HA 0.10 0.11 0.51 -0.75 4.63 4.60 2jmhA12 ASP 8 HB2 0.06 0.01 0.15 -0.04 2.71 2.89 2jmhA12 ASP 8 HB3 0.25 -0.06 0.08 -0.04 2.70 2.93 2jmhA12 ASP 9 H 0.13 0.17 0.12 -0.55 8.40 8.27 2jmhA12 ASP 9 HA 0.04 0.22 0.72 -0.75 4.63 4.85 2jmhA12 ASP 9 HB2 -0.02 0.00 0.12 -0.04 2.71 2.77 2jmhA12 ASP 9 HB3 -0.03 -0.02 0.20 -0.04 2.70 2.81 2jmhA12 PHE 10 H 0.30 0.09 -0.53 -0.55 8.34 7.65 2jmhA12 PHE 10 HA -0.01 0.12 0.51 -0.75 4.62 4.48 2jmhA12 PHE 10 HB2 -0.00 -0.03 0.11 -0.04 3.15 3.18 2jmhA12 PHE 10 HB3 -0.00 0.03 0.15 -0.04 3.06 3.20 2jmhA12 PHE 10 HD2 -0.00 -0.07 -0.00 -0.04 7.28 7.17 2jmhA12 PHE 10 HE2 -0.00 0.01 -0.00 -0.04 7.38 7.34 2jmhA12 PHE 10 HZ -0.00 0.02 -0.00 -0.04 7.32 7.29 2jmhA12 ARG 11 H -0.03 0.56 0.22 -0.55 8.46 8.65 2jmhA12 ARG 11 HA 0.05 0.17 0.80 -0.75 4.34 4.60 2jmhA12 ARG 11 HB2 -0.01 0.03 -0.09 -0.04 1.90 1.79 2jmhA12 ARG 11 HB3 0.00 -0.05 0.13 -0.04 1.80 1.84 2jmhA12 ARG 11 HG2 0.04 0.05 -0.06 -0.04 1.67 1.66 2jmhA12 ARG 11 HG3 0.05 -0.06 -0.55 -0.04 1.67 1.06 2jmhA12 ARG 11 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2jmhA12 ARG 11 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 2jmhA12 ASN 12 H 0.01 0.14 0.16 -0.55 8.53 8.29 2jmhA12 ASN 12 HA -0.03 0.23 0.93 -0.75 4.76 5.13 2jmhA12 ASN 12 HB2 0.02 0.04 -0.03 -0.04 2.88 2.88 2jmhA12 ASN 12 HB3 0.05 -0.02 0.01 -0.04 2.79 2.80 2jmhA12 ASN 12 HD21 0.00 0.04 0.03 -0.04 7.03 7.06 2jmhA12 ASN 12 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 2jmhA12 GLU 13 H -0.08 0.26 0.15 -0.55 8.60 8.38 2jmhA12 GLU 13 HA -0.33 0.14 0.97 -0.75 4.29 4.31 2jmhA12 GLU 13 HB2 -0.24 -0.14 0.01 -0.04 2.09 1.68 2jmhA12 GLU 13 HB3 -0.17 0.11 -0.09 -0.04 1.99 1.80 2jmhA12 GLU 13 HG2 -0.10 0.07 0.00 -0.04 2.34 2.27 2jmhA12 GLU 13 HG3 -0.11 0.01 0.18 -0.04 2.34 2.38 2jmhA12 PHE 14 H -0.88 0.10 0.18 -0.55 8.34 7.18 2jmhA12 PHE 14 HA -0.40 0.28 0.93 -0.75 4.62 4.68 2jmhA12 PHE 14 HB2 -0.06 0.06 0.03 -0.04 3.15 3.14 2jmhA12 PHE 14 HB3 -0.08 0.04 -0.05 -0.04 3.06 2.93 2jmhA12 PHE 14 HD2 -0.04 0.03 -0.23 -0.04 7.28 7.01 2jmhA12 PHE 14 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 2jmhA12 PHE 14 HZ -0.02 0.03 0.00 -0.04 7.32 7.30 2jmhA12 ASP 15 H -0.70 -0.05 0.14 -0.55 8.40 7.25 2jmhA12 ASP 15 HA 0.10 0.13 0.35 -0.75 4.63 4.45 2jmhA12 ASP 15 HB2 -0.23 -0.08 0.07 -0.04 2.71 2.42 2jmhA12 ASP 15 HB3 -0.08 0.04 -0.00 -0.04 2.70 2.62 2jmhA12 HIS 16 H -0.25 -0.04 -0.58 -0.55 8.41 7.00 2jmhA12 HIS 16 HA -0.02 0.02 0.15 -0.75 4.63 4.02 2jmhA12 HIS 16 HB2 0.03 0.23 -0.21 -0.04 3.26 3.27 2jmhA12 HIS 16 HB3 0.01 -0.06 0.20 -0.04 3.20 3.31 2jmhA12 HIS 16 HD2 0.00 -0.04 -0.02 -0.04 6.97 6.86 2jmhA12 HIS 16 HE1 0.05 -0.03 0.04 -0.04 7.75 7.77 2jmhA12 LEU 17 H -0.04 0.06 -0.21 -0.55 8.37 7.64 2jmhA12 LEU 17 HA 0.02 0.23 0.84 -0.75 4.35 4.69 2jmhA12 LEU 17 HB2 -0.07 0.01 -0.05 -0.04 1.64 1.49 2jmhA12 LEU 17 HB3 -0.08 -0.12 0.11 -0.04 1.64 1.51 2jmhA12 LEU 17 HG -0.05 0.02 -0.01 -0.04 1.64 1.56 2jmhA12 LEU 17 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2jmhA12 LEU 17 HD23 0.00 0.07 -0.10 -0.04 0.89 0.81 2jmhA12 LEU 18 H 0.03 0.36 0.01 -0.55 8.37 8.22 2jmhA12 LEU 18 HA -0.01 0.12 0.38 -0.75 4.35 4.08 2jmhA12 LEU 18 HB2 -0.00 0.09 0.02 -0.04 1.64 1.71 2jmhA12 LEU 18 HB3 0.02 0.09 0.07 -0.04 1.64 1.79 2jmhA12 LEU 18 HG 0.07 -0.24 0.21 -0.04 1.64 1.64 2jmhA12 LEU 18 HD13 0.22 0.03 0.08 -0.04 0.93 1.21 2jmhA12 LEU 18 HD23 0.06 0.05 0.05 -0.04 0.89 1.01 2jmhA12 ILE 19 H 0.05 0.16 0.01 -0.55 8.25 7.92 2jmhA12 ILE 19 HA -0.01 0.13 0.34 -0.75 4.18 3.89 2jmhA12 ILE 19 HB 0.04 -0.06 0.10 -0.04 1.89 1.92 2jmhA12 ILE 19 HG12 0.21 0.00 0.08 -0.04 1.49 1.74 2jmhA12 ILE 19 HG13 0.12 0.01 0.01 -0.04 1.21 1.32 2jmhA12 ILE 19 HG23 0.01 0.01 -0.13 -0.04 0.93 0.77 2jmhA12 ILE 19 HD13 0.20 0.02 -0.08 -0.04 0.88 0.97 2jmhA12 GLU 20 H -0.03 0.07 -0.27 -0.55 8.60 7.83 2jmhA12 GLU 20 HA -0.05 0.05 0.33 -0.75 4.29 3.87 2jmhA12 GLU 20 HB2 -0.10 0.04 0.06 -0.04 2.09 2.04 2jmhA12 GLU 20 HB3 -0.09 -0.07 0.04 -0.04 1.99 1.84 2jmhA12 GLU 20 HG2 -0.23 0.08 -0.16 -0.04 2.34 2.00 2jmhA12 GLU 20 HG3 -0.52 -0.02 -0.29 -0.04 2.34 1.48 2jmhA12 GLN 21 H -0.09 0.46 -0.31 -0.55 8.47 7.98 2jmhA12 GLN 21 HA -0.13 -0.01 0.42 -0.75 4.36 3.89 2jmhA12 GLN 21 HB2 -0.08 0.17 0.17 -0.04 2.15 2.37 2jmhA12 GLN 21 HB3 -0.05 0.08 0.07 -0.04 2.02 2.07 2jmhA12 GLN 21 HG2 -0.08 -0.04 0.04 -0.04 2.40 2.27 2jmhA12 GLN 21 HG3 -0.06 0.00 -0.01 -0.04 2.39 2.28 2jmhA12 GLN 21 HE21 -0.02 0.00 0.06 -0.04 6.97 6.97 2jmhA12 GLN 21 HE22 0.00 -0.03 0.03 -0.04 7.69 7.65 2jmhA12 ALA 22 H -0.05 0.59 -0.16 -0.55 8.40 8.24 2jmhA12 ALA 22 HA -0.04 0.02 0.44 -0.75 4.34 4.01 2jmhA12 ALA 22 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 2jmhA12 ASN 23 H -0.00 0.61 -0.01 -0.55 8.53 8.59 2jmhA12 ASN 23 HA 0.01 0.03 0.43 -0.75 4.76 4.48 2jmhA12 ASN 23 HB2 0.05 0.09 0.15 -0.04 2.88 3.12 2jmhA12 ASN 23 HB3 0.08 -0.01 -0.04 -0.04 2.79 2.78 2jmhA12 ASN 23 HD21 -0.01 0.11 -0.04 -0.04 7.03 7.05 2jmhA12 ASN 23 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.63 2jmhA12 HIS 24 H 0.15 0.52 -0.18 -0.55 8.41 8.35 2jmhA12 HIS 24 HA -0.03 0.02 0.43 -0.75 4.63 4.30 2jmhA12 HIS 24 HB2 -0.04 0.11 0.18 -0.04 3.26 3.48 2jmhA12 HIS 24 HB3 -0.04 -0.02 -0.01 -0.04 3.20 3.09 2jmhA12 HIS 24 HD2 -0.03 -0.05 -0.02 -0.04 6.97 6.83 2jmhA12 HIS 24 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.65 2jmhA12 ALA 25 H 0.06 0.54 -0.19 -0.55 8.40 8.26 2jmhA12 ALA 25 HA 0.02 0.01 0.46 -0.75 4.34 4.08 2jmhA12 ALA 25 HB3 -0.00 0.04 0.14 -0.04 1.41 1.54 2jmhA12 ILE 26 H 0.01 0.63 -0.02 -0.55 8.25 8.31 2jmhA12 ILE 26 HA 0.00 0.02 0.40 -0.75 4.18 3.85 2jmhA12 ILE 26 HB -0.00 -0.05 -0.07 -0.04 1.89 1.72 2jmhA12 ILE 26 HG12 0.00 0.13 0.29 -0.04 1.49 1.87 2jmhA12 ILE 26 HG13 0.00 0.05 -0.09 -0.04 1.21 1.13 2jmhA12 ILE 26 HG23 -0.02 0.05 0.06 -0.04 0.93 0.99 2jmhA12 ILE 26 HD13 -0.02 -0.03 0.00 -0.04 0.88 0.80 2jmhA12 GLU 27 H 0.00 0.44 -0.42 -0.55 8.60 8.08 2jmhA12 GLU 27 HA 0.01 0.02 0.45 -0.75 4.29 4.01 2jmhA12 GLU 27 HB2 -0.03 0.10 0.13 -0.04 2.09 2.25 2jmhA12 GLU 27 HB3 -0.07 0.10 0.19 -0.04 1.99 2.17 2jmhA12 GLU 27 HG2 -0.11 -0.02 -0.02 -0.04 2.34 2.14 2jmhA12 GLU 27 HG3 -0.05 -0.04 -0.16 -0.04 2.34 2.04 2jmhA12 LYS 28 H -0.02 0.60 -0.05 -0.55 8.42 8.40 2jmhA12 LYS 28 HA -0.02 0.02 0.46 -0.75 4.32 4.03 2jmhA12 LYS 28 HB2 -0.04 0.00 0.14 -0.04 1.87 1.93 2jmhA12 LYS 28 HB3 -0.01 0.13 0.24 -0.04 1.79 2.11 2jmhA12 LYS 28 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 2jmhA12 LYS 28 HG3 0.01 0.01 -0.29 -0.04 1.46 1.14 2jmhA12 LYS 28 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 2jmhA12 LYS 28 HD3 0.01 -0.10 0.12 -0.04 1.68 1.68 2jmhA12 LYS 28 HE2 -0.07 -0.01 0.02 -0.04 2.99 2.89 2jmhA12 LYS 28 HE3 -0.08 0.01 0.05 -0.04 2.99 2.93 2jmhA12 GLY 29 H 0.01 0.61 -0.06 -0.55 8.43 8.45 2jmhA12 GLY 29 HA2 0.03 0.02 0.40 -0.51 4.01 3.94 2jmhA12 GLY 29 HA3 0.02 0.09 0.27 -0.51 4.01 3.88 2jmhA12 GLU 30 H 0.03 0.47 -0.35 -0.55 8.60 8.21 2jmhA12 GLU 30 HA 0.02 0.02 0.48 -0.75 4.29 4.05 2jmhA12 GLU 30 HB2 0.03 0.16 0.25 -0.04 2.09 2.49 2jmhA12 GLU 30 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 2jmhA12 GLU 30 HG2 0.01 -0.08 0.06 -0.04 2.34 2.29 2jmhA12 GLU 30 HG3 0.01 0.03 0.09 -0.04 2.34 2.44 2jmhA12 HIS 31 H 0.11 0.54 -0.17 -0.55 8.41 8.35 2jmhA12 HIS 31 HA 0.01 0.03 0.49 -0.75 4.63 4.41 2jmhA12 HIS 31 HB2 -0.02 0.06 0.15 -0.04 3.26 3.41 2jmhA12 HIS 31 HB3 -0.02 0.07 0.22 -0.04 3.20 3.43 2jmhA12 HIS 31 HD2 -0.03 -0.00 0.02 -0.04 6.97 6.91 2jmhA12 HIS 31 HE1 -0.17 -0.00 -0.04 -0.04 7.75 7.49 2jmhA12 GLN 32 H 0.14 0.64 0.03 -0.55 8.47 8.73 2jmhA12 GLN 32 HA 0.11 0.02 0.41 -0.75 4.36 4.14 2jmhA12 GLN 32 HB2 0.08 -0.04 0.04 -0.04 2.15 2.19 2jmhA12 GLN 32 HB3 0.09 0.03 0.12 -0.04 2.02 2.22 2jmhA12 GLN 32 HG2 0.04 -0.06 -0.02 -0.04 2.40 2.33 2jmhA12 GLN 32 HG3 0.06 0.08 0.20 -0.04 2.39 2.69 2jmhA12 GLN 32 HE21 0.05 -0.01 -0.10 -0.04 6.97 6.87 2jmhA12 GLN 32 HE22 0.04 -0.02 -0.13 -0.04 7.69 7.55 2jmhA12 LEU 33 H 0.04 0.42 -0.42 -0.55 8.37 7.87 2jmhA12 LEU 33 HA 0.03 0.02 0.43 -0.75 4.35 4.08 2jmhA12 LEU 33 HB2 0.02 0.09 0.14 -0.04 1.64 1.85 2jmhA12 LEU 33 HB3 0.02 0.05 0.20 -0.04 1.64 1.87 2jmhA12 LEU 33 HG 0.01 0.00 -0.06 -0.04 1.64 1.55 2jmhA12 LEU 33 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.67 2jmhA12 LEU 33 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2jmhA12 LEU 34 H 0.00 0.58 -0.10 -0.55 8.37 8.31 2jmhA12 LEU 34 HA 0.01 0.02 0.43 -0.75 4.35 4.05 2jmhA12 LEU 34 HB2 -0.07 0.11 0.24 -0.04 1.64 1.88 2jmhA12 LEU 34 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.56 2jmhA12 LEU 34 HG 0.00 0.12 0.16 -0.04 1.64 1.88 2jmhA12 LEU 34 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.83 2jmhA12 LEU 34 HD23 0.01 -0.02 0.04 -0.04 0.89 0.87 2jmhA12 TYR 35 H 0.00 0.56 -0.17 -0.55 8.29 8.13 2jmhA12 TYR 35 HA -0.18 0.04 0.50 -0.75 4.56 4.16 2jmhA12 TYR 35 HB2 -0.29 0.00 0.10 -0.04 3.06 2.83 2jmhA12 TYR 35 HB3 -0.14 0.08 0.12 -0.04 2.98 3.01 2jmhA12 TYR 35 HD2 -0.10 0.03 -0.08 -0.04 7.15 6.96 2jmhA12 TYR 35 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.74 2jmhA12 LEU 36 H 0.08 0.52 -0.24 -0.55 8.37 8.18 2jmhA12 LEU 36 HA -0.04 -0.03 0.48 -0.75 4.35 4.01 2jmhA12 LEU 36 HB2 0.09 0.11 0.16 -0.04 1.64 1.95 2jmhA12 LEU 36 HB3 0.03 0.09 0.17 -0.04 1.64 1.90 2jmhA12 LEU 36 HG 0.02 -0.10 0.08 -0.04 1.64 1.59 2jmhA12 LEU 36 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 2jmhA12 LEU 36 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.68 2jmhA12 GLN 37 H 0.01 0.50 -0.34 -0.55 8.47 8.09 2jmhA12 GLN 37 HA -0.00 -0.01 0.36 -0.75 4.36 3.95 2jmhA12 GLN 37 HB2 0.03 0.20 0.20 -0.04 2.15 2.54 2jmhA12 GLN 37 HB3 0.06 -0.00 -0.01 -0.04 2.02 2.02 2jmhA12 GLN 37 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 2jmhA12 GLN 37 HG3 -0.01 -0.06 0.05 -0.04 2.39 2.33 2jmhA12 GLN 37 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 2jmhA12 GLN 37 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 2jmhA12 HIS 38 H 0.07 0.34 -0.48 -0.55 8.41 7.80 2jmhA12 HIS 38 HA -0.09 0.04 0.43 -0.75 4.63 4.25 2jmhA12 HIS 38 HB2 -0.32 0.28 0.19 -0.04 3.26 3.37 2jmhA12 HIS 38 HB3 -0.19 -0.04 -0.01 -0.04 3.20 2.93 2jmhA12 HIS 38 HD2 -0.09 -0.02 0.02 -0.04 6.97 6.83 2jmhA12 HIS 38 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.66 2jmhA12 GLN 39 H -0.10 0.29 -0.03 -0.55 8.47 8.09 2jmhA12 GLN 39 HA -0.04 -0.00 0.39 -0.75 4.36 3.95 2jmhA12 GLN 39 HB2 -0.04 0.13 0.15 -0.04 2.15 2.35 2jmhA12 GLN 39 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.97 2jmhA12 GLN 39 HG2 -0.23 0.10 0.13 -0.04 2.40 2.37 2jmhA12 GLN 39 HG3 -0.04 -0.01 0.05 -0.04 2.39 2.35 2jmhA12 GLN 39 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2jmhA12 GLN 39 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 2jmhA12 LEU 40 H -0.03 0.58 -0.27 -0.55 8.37 8.10 2jmhA12 LEU 40 HA -0.02 0.02 0.39 -0.75 4.35 3.99 2jmhA12 LEU 40 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.61 2jmhA12 LEU 40 HB3 -0.02 0.13 0.14 -0.04 1.64 1.84 2jmhA12 LEU 40 HG -0.02 0.01 -0.32 -0.04 1.64 1.26 2jmhA12 LEU 40 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2jmhA12 LEU 40 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2jmhA12 ASP 41 H -0.05 0.60 -0.07 -0.55 8.40 8.34 2jmhA12 ASP 41 HA -0.04 0.02 0.42 -0.75 4.63 4.28 2jmhA12 ASP 41 HB2 -0.12 0.15 0.27 -0.04 2.71 2.97 2jmhA12 ASP 41 HB3 -0.09 -0.05 0.01 -0.04 2.70 2.52 2jmhA12 GLU 42 H -0.05 0.57 -0.14 -0.55 8.60 8.43 2jmhA12 GLU 42 HA -0.04 0.04 0.51 -0.75 4.29 4.05 2jmhA12 GLU 42 HB2 -0.04 -0.00 0.09 -0.04 2.09 2.10 2jmhA12 GLU 42 HB3 -0.03 0.10 0.14 -0.04 1.99 2.16 2jmhA12 GLU 42 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 2jmhA12 GLU 42 HG3 -0.02 -0.03 -0.24 -0.04 2.34 2.01 2jmhA12 LEU 43 H -0.03 0.60 -0.16 -0.55 8.37 8.24 2jmhA12 LEU 43 HA -0.01 -0.12 0.46 -0.75 4.35 3.92 2jmhA12 LEU 43 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 2jmhA12 LEU 43 HB3 -0.01 0.13 0.11 -0.04 1.64 1.83 2jmhA12 LEU 43 HG -0.00 -0.01 -0.23 -0.04 1.64 1.36 2jmhA12 LEU 43 HD13 -0.01 0.04 -0.21 -0.04 0.93 0.71 2jmhA12 LEU 43 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 2jmhA12 ASN 44 H -0.02 0.50 -0.29 -0.55 8.53 8.17 2jmhA12 ASN 44 HA -0.01 0.04 0.35 -0.75 4.76 4.38 2jmhA12 ASN 44 HB2 -0.03 0.20 0.22 -0.04 2.88 3.23 2jmhA12 ASN 44 HB3 -0.02 -0.04 -0.03 -0.04 2.79 2.66 2jmhA12 ASN 44 HD21 -0.02 0.45 -0.09 -0.04 7.03 7.34 2jmhA12 ASN 44 HD22 -0.02 -0.09 -0.08 -0.04 7.74 7.51 2jmhA12 GLU 45 H -0.02 0.22 -0.27 -0.55 8.60 7.98 2jmhA12 GLU 45 HA -0.01 0.15 0.69 -0.75 4.29 4.36 2jmhA12 GLU 45 HB2 -0.02 0.02 0.15 -0.04 2.09 2.20 2jmhA12 GLU 45 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 2jmhA12 GLU 45 HG2 -0.02 0.00 0.01 -0.04 2.34 2.29 2jmhA12 GLU 45 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.24 2jmhA12 ASN 46 H -0.02 0.50 0.10 -0.55 8.53 8.57 2jmhA12 ASN 46 HA -0.01 0.00 0.37 -0.75 4.76 4.37 2jmhA12 ASN 46 HB2 -0.01 0.10 0.17 -0.04 2.88 3.09 2jmhA12 ASN 46 HB3 -0.01 -0.10 0.12 -0.04 2.79 2.76 2jmhA12 ASN 46 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 2jmhA12 ASN 46 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 2jmhA12 LYS 47 H -0.01 0.54 -0.42 -0.55 8.42 7.97 2jmhA12 LYS 47 HA -0.01 0.12 0.21 -0.75 4.32 3.89 2jmhA12 LYS 47 HB2 -0.01 0.07 -0.09 -0.04 1.87 1.80 2jmhA12 LYS 47 HB3 -0.00 0.04 0.21 -0.04 1.79 1.99 2jmhA12 LYS 47 HG2 -0.01 0.08 -0.31 -0.04 1.46 1.19 2jmhA12 LYS 47 HG3 -0.01 -0.09 -0.01 -0.04 1.46 1.32 2jmhA12 LYS 47 HD2 -0.01 0.07 0.10 -0.04 1.69 1.81 2jmhA12 LYS 47 HD3 -0.01 0.08 0.08 -0.04 1.68 1.79 2jmhA12 LYS 47 HE2 -0.01 0.09 0.13 -0.04 2.99 3.16 2jmhA12 LYS 47 HE3 -0.01 -0.06 0.09 -0.04 2.99 2.97 2jmhA12 SER 48 H -0.01 0.02 -0.40 -0.55 8.46 7.52 2jmhA12 SER 48 HA -0.00 0.12 0.50 -0.75 4.49 4.35 2jmhA12 SER 48 HB2 -0.00 0.14 0.06 -0.04 3.95 4.10 2jmhA12 SER 48 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 2jmhA12 LYS 49 H -0.00 0.19 0.25 -0.55 8.42 8.31 2jmhA12 LYS 49 HA 0.00 0.20 0.44 -0.75 4.32 4.21 2jmhA12 LYS 49 HB2 0.00 0.13 0.05 -0.04 1.87 2.02 2jmhA12 LYS 49 HB3 0.00 -0.13 0.23 -0.04 1.79 1.86 2jmhA12 LYS 49 HG2 0.00 -0.21 0.25 -0.04 1.46 1.46 2jmhA12 LYS 49 HG3 0.00 0.06 0.04 -0.04 1.46 1.52 2jmhA12 LYS 49 HD2 0.00 0.04 0.08 -0.04 1.69 1.76 2jmhA12 LYS 49 HD3 0.00 0.01 0.14 -0.04 1.68 1.80 2jmhA12 LYS 49 HE2 0.00 -0.03 0.12 -0.04 2.99 3.04 2jmhA12 LYS 49 HE3 0.00 0.00 0.07 -0.04 2.99 3.02 2jmhA12 GLU 50 H 0.00 0.10 -0.00 -0.55 8.60 8.15 2jmhA12 GLU 50 HA 0.01 0.15 0.44 -0.75 4.29 4.13 2jmhA12 GLU 50 HB2 0.01 0.06 -0.01 -0.04 2.09 2.11 2jmhA12 GLU 50 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 2jmhA12 GLU 50 HG2 0.00 -0.10 0.10 -0.04 2.34 2.30 2jmhA12 GLU 50 HG3 0.00 0.03 -0.04 -0.04 2.34 2.29 2jmhA12 LEU 51 H 0.00 0.03 -0.26 -0.55 8.37 7.59 2jmhA12 LEU 51 HA 0.01 0.07 0.36 -0.75 4.35 4.03 2jmhA12 LEU 51 HB2 -0.00 -0.04 0.06 -0.04 1.64 1.63 2jmhA12 LEU 51 HB3 -0.00 0.11 0.00 -0.04 1.64 1.71 2jmhA12 LEU 51 HG -0.00 0.04 -0.07 -0.04 1.64 1.57 2jmhA12 LEU 51 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2jmhA12 LEU 51 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2jmhA12 GLN 52 H 0.00 0.40 -0.45 -0.55 8.47 7.88 2jmhA12 GLN 52 HA 0.00 0.03 0.44 -0.75 4.36 4.08 2jmhA12 GLN 52 HB2 -0.00 0.05 -0.03 -0.04 2.15 2.13 2jmhA12 GLN 52 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2jmhA12 GLN 52 HG2 0.00 -0.10 -0.07 -0.04 2.40 2.19 2jmhA12 GLN 52 HG3 -0.00 0.19 -0.11 -0.04 2.39 2.43 2jmhA12 GLN 52 HE21 0.00 0.06 -0.15 -0.04 6.97 6.84 2jmhA12 GLN 52 HE22 0.00 -0.05 -0.12 -0.04 7.69 7.48 2jmhA12 GLU 53 H 0.00 0.55 -0.06 -0.55 8.60 8.55 2jmhA12 GLU 53 HA 0.01 0.06 0.37 -0.75 4.29 3.97 2jmhA12 GLU 53 HB2 0.01 0.11 0.19 -0.04 2.09 2.35 2jmhA12 GLU 53 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.88 2jmhA12 GLU 53 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 2jmhA12 GLU 53 HG3 0.00 0.09 0.04 -0.04 2.34 2.43 2jmhA12 LYS 54 H 0.01 0.39 -0.49 -0.55 8.42 7.77 2jmhA12 LYS 54 HA 0.02 0.05 0.51 -0.75 4.32 4.14 2jmhA12 LYS 54 HB2 0.01 0.07 0.16 -0.04 1.87 2.08 2jmhA12 LYS 54 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.69 2jmhA12 LYS 54 HG2 0.01 0.12 0.02 -0.04 1.46 1.57 2jmhA12 LYS 54 HG3 0.02 -0.07 -0.06 -0.04 1.46 1.31 2jmhA12 LYS 54 HD2 0.02 -0.03 0.01 -0.04 1.69 1.66 2jmhA12 LYS 54 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 2jmhA12 LYS 54 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 2jmhA12 LYS 54 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 2jmhA12 ILE 55 H 0.01 0.62 -0.03 -0.55 8.25 8.30 2jmhA12 ILE 55 HA 0.02 -0.02 0.42 -0.75 4.18 3.84 2jmhA12 ILE 55 HB 0.01 0.12 0.19 -0.04 1.89 2.16 2jmhA12 ILE 55 HG12 0.01 -0.10 0.01 -0.04 1.49 1.36 2jmhA12 ILE 55 HG13 0.01 0.07 0.15 -0.04 1.21 1.40 2jmhA12 ILE 55 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 2jmhA12 ILE 55 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.66 2jmhA12 ILE 56 H 0.01 0.69 -0.07 -0.55 8.25 8.33 2jmhA12 ILE 56 HA 0.01 -0.00 0.32 -0.75 4.18 3.76 2jmhA12 ILE 56 HB 0.01 0.09 0.03 -0.04 1.89 1.98 2jmhA12 ILE 56 HG12 0.01 -0.04 -0.20 -0.04 1.49 1.22 2jmhA12 ILE 56 HG13 0.01 -0.06 0.02 -0.04 1.21 1.14 2jmhA12 ILE 56 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.81 2jmhA12 ILE 56 HD13 0.00 0.02 -0.07 -0.04 0.88 0.79 2jmhA12 ARG 57 H 0.01 0.31 -0.61 -0.55 8.46 7.63 2jmhA12 ARG 57 HA 0.01 0.02 0.46 -0.75 4.34 4.07 2jmhA12 ARG 57 HB2 0.02 0.28 0.29 -0.04 1.90 2.45 2jmhA12 ARG 57 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 2jmhA12 ARG 57 HG2 0.01 -0.04 0.04 -0.04 1.67 1.65 2jmhA12 ARG 57 HG3 0.01 -0.09 0.06 -0.04 1.67 1.61 2jmhA12 ARG 57 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 2jmhA12 ARG 57 HD3 0.01 0.15 0.07 -0.04 3.22 3.41 2jmhA12 GLU 58 H 0.02 0.65 0.04 -0.55 8.60 8.77 2jmhA12 GLU 58 HA 0.03 -0.01 0.45 -0.75 4.29 4.00 2jmhA12 GLU 58 HB2 0.04 0.13 0.21 -0.04 2.09 2.42 2jmhA12 GLU 58 HB3 0.04 -0.05 -0.00 -0.04 1.99 1.94 2jmhA12 GLU 58 HG2 0.04 -0.05 0.05 -0.04 2.34 2.34 2jmhA12 GLU 58 HG3 0.04 0.06 0.07 -0.04 2.34 2.46 2jmhA12 LEU 59 H 0.02 0.83 -0.09 -0.55 8.37 8.58 2jmhA12 LEU 59 HA 0.02 -0.03 0.42 -0.75 4.35 4.01 2jmhA12 LEU 59 HB2 0.02 0.18 0.05 -0.04 1.64 1.84 2jmhA12 LEU 59 HB3 0.01 0.07 -0.04 -0.04 1.64 1.65 2jmhA12 LEU 59 HG 0.02 -0.03 -0.00 -0.04 1.64 1.59 2jmhA12 LEU 59 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 2jmhA12 LEU 59 HD23 0.01 -0.01 0.03 -0.04 0.89 0.89 2jmhA12 ASP 60 H 0.02 0.46 -0.39 -0.55 8.40 7.94 2jmhA12 ASP 60 HA 0.01 0.02 0.45 -0.75 4.63 4.35 2jmhA12 ASP 60 HB2 0.01 0.17 0.17 -0.04 2.71 3.02 2jmhA12 ASP 60 HB3 0.01 0.08 0.25 -0.04 2.70 3.00 2jmhA12 VAL 61 H 0.02 0.65 0.03 -0.55 8.24 8.39 2jmhA12 VAL 61 HA 0.01 0.01 0.43 -0.75 4.13 3.83 2jmhA12 VAL 61 HB 0.02 -0.06 0.04 -0.04 2.12 2.08 2jmhA12 VAL 61 HG13 0.02 0.02 0.07 -0.04 0.97 1.03 2jmhA12 VAL 61 HG23 0.02 0.05 0.14 -0.04 0.95 1.12 2jmhA12 VAL 62 H 0.02 0.57 -0.23 -0.55 8.24 8.05 2jmhA12 VAL 62 HA 0.01 0.00 0.47 -0.75 4.13 3.86 2jmhA12 VAL 62 HB 0.02 0.08 0.18 -0.04 2.12 2.36 2jmhA12 VAL 62 HG13 0.02 -0.03 -0.10 -0.04 0.97 0.82 2jmhA12 VAL 62 HG23 0.03 -0.04 0.02 -0.04 0.95 0.92 2jmhA12 CYS 63 H 0.01 0.71 -0.01 -0.55 8.50 8.66 2jmhA12 CYS 63 HA 0.01 -0.04 0.38 -0.75 4.58 4.17 2jmhA12 CYS 63 HB2 0.01 -0.08 0.09 -0.04 2.97 2.94 2jmhA12 CYS 63 HB3 0.01 0.12 0.18 -0.04 2.97 3.24 2jmhA12 ALA 64 H 0.01 0.39 -0.62 -0.55 8.40 7.63 2jmhA12 ALA 64 HA 0.00 0.04 0.50 -0.75 4.34 4.12 2jmhA12 ALA 64 HB3 0.00 0.05 0.12 -0.04 1.41 1.55 2jmhA12 MET 65 H 0.00 0.65 0.10 -0.55 8.47 8.67 2jmhA12 MET 65 HA -0.01 0.00 0.45 -0.75 4.52 4.20 2jmhA12 MET 65 HB2 -0.02 -0.07 0.08 -0.04 2.15 2.10 2jmhA12 MET 65 HB3 -0.01 0.04 0.18 -0.04 2.03 2.20 2jmhA12 MET 65 HG2 0.00 0.27 0.39 -0.04 2.63 3.25 2jmhA12 MET 65 HG3 -0.00 -0.03 0.01 -0.04 2.56 2.49 2jmhA12 MET 65 HE3 0.01 0.01 -0.16 -0.04 2.10 1.92 2jmhA12 ILE 66 H -0.00 0.70 -0.16 -0.55 8.25 8.24 2jmhA12 ILE 66 HA -0.01 -0.02 0.46 -0.75 4.18 3.85 2jmhA12 ILE 66 HB 0.00 0.23 0.10 -0.04 1.89 2.19 2jmhA12 ILE 66 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 2jmhA12 ILE 66 HG13 -0.00 -0.04 0.05 -0.04 1.21 1.18 2jmhA12 ILE 66 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.68 2jmhA12 ILE 66 HD13 0.00 0.04 -0.02 -0.04 0.88 0.86 2jmhA12 GLU 67 H -0.00 0.51 -0.23 -0.55 8.60 8.33 2jmhA12 GLU 67 HA -0.01 -0.02 0.40 -0.75 4.29 3.91 2jmhA12 GLU 67 HB2 -0.00 0.21 0.32 -0.04 2.09 2.58 2jmhA12 GLU 67 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.88 2jmhA12 GLU 67 HG2 -0.01 -0.09 0.07 -0.04 2.34 2.27 2jmhA12 GLU 67 HG3 -0.00 0.06 0.16 -0.04 2.34 2.51 2jmhA12 GLY 68 H -0.01 0.60 -0.15 -0.55 8.43 8.33 2jmhA12 GLY 68 HA2 -0.01 0.03 0.44 -0.51 4.01 3.95 2jmhA12 GLY 68 HA3 -0.02 0.07 0.32 -0.51 4.01 3.88 2jmhA12 ALA 69 H -0.02 0.62 -0.03 -0.55 8.40 8.42 2jmhA12 ALA 69 HA -0.03 0.00 0.45 -0.75 4.34 4.01 2jmhA12 ALA 69 HB3 -0.03 0.01 0.14 -0.04 1.41 1.49 2jmhA12 GLN 70 H -0.02 0.71 0.02 -0.55 8.47 8.63 2jmhA12 GLN 70 HA -0.03 -0.05 0.39 -0.75 4.36 3.92 2jmhA12 GLN 70 HB2 -0.02 0.11 0.15 -0.04 2.15 2.35 2jmhA12 GLN 70 HB3 -0.02 0.06 0.02 -0.04 2.02 2.05 2jmhA12 GLN 70 HG2 -0.03 -0.07 0.05 -0.04 2.40 2.31 2jmhA12 GLN 70 HG3 -0.02 -0.05 0.02 -0.04 2.39 2.30 2jmhA12 GLN 70 HE21 -0.03 -0.01 -0.16 -0.04 6.97 6.73 2jmhA12 GLN 70 HE22 -0.02 0.03 -0.09 -0.04 7.69 7.57 2jmhA12 GLY 71 H -0.02 0.51 -0.38 -0.55 8.43 7.99 2jmhA12 GLY 71 HA2 -0.02 -0.02 0.43 -0.51 4.01 3.89 2jmhA12 GLY 71 HA3 -0.02 0.16 0.36 -0.51 4.01 4.00 2jmhA12 ALA 72 H -0.02 0.65 -0.02 -0.55 8.40 8.46 2jmhA12 ALA 72 HA -0.02 0.04 0.48 -0.75 4.34 4.09 2jmhA12 ALA 72 HB3 -0.02 0.06 0.10 -0.04 1.41 1.51 2jmhA12 LEU 73 H -0.03 0.76 -0.04 -0.55 8.37 8.51 2jmhA12 LEU 73 HA -0.03 -0.02 0.42 -0.75 4.35 3.96 2jmhA12 LEU 73 HB2 -0.03 0.19 0.09 -0.04 1.64 1.84 2jmhA12 LEU 73 HB3 -0.05 0.04 0.03 -0.04 1.64 1.62 2jmhA12 LEU 73 HG -0.04 -0.02 -0.18 -0.04 1.64 1.36 2jmhA12 LEU 73 HD13 -0.06 0.01 -0.12 -0.04 0.93 0.72 2jmhA12 LEU 73 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.82 2jmhA12 GLU 74 H -0.05 0.66 -0.23 -0.55 8.60 8.44 2jmhA12 GLU 74 HA -0.12 -0.02 0.47 -0.75 4.29 3.87 2jmhA12 GLU 74 HB2 -0.05 0.19 0.23 -0.04 2.09 2.42 2jmhA12 GLU 74 HB3 -0.06 -0.05 -0.01 -0.04 1.99 1.82 2jmhA12 GLU 74 HG2 -0.07 -0.05 0.07 -0.04 2.34 2.25 2jmhA12 GLU 74 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 2jmhA12 ARG 75 H -0.04 0.62 -0.03 -0.55 8.46 8.46 2jmhA12 ARG 75 HA -0.02 0.03 0.39 -0.75 4.34 3.98 2jmhA12 ARG 75 HB2 -0.02 0.09 0.16 -0.04 1.90 2.09 2jmhA12 ARG 75 HB3 -0.02 0.03 0.08 -0.04 1.80 1.86 2jmhA12 ARG 75 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.60 2jmhA12 ARG 75 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 2jmhA12 ARG 75 HD2 -0.01 -0.00 0.04 -0.04 3.22 3.21 2jmhA12 ARG 75 HD3 -0.01 0.01 0.03 -0.04 3.22 3.20 2jmhA12 GLU 76 H -0.03 0.34 -0.54 -0.55 8.60 7.83 2jmhA12 GLU 76 HA -0.00 0.07 0.54 -0.75 4.29 4.14 2jmhA12 GLU 76 HB2 -0.02 0.10 0.23 -0.04 2.09 2.36 2jmhA12 GLU 76 HB3 0.00 -0.10 -0.01 -0.04 1.99 1.84 2jmhA12 GLU 76 HG2 -0.01 0.06 0.03 -0.04 2.34 2.39 2jmhA12 GLU 76 HG3 -0.00 -0.09 -0.05 -0.04 2.34 2.16 2jmhA12 LEU 77 H -0.05 0.61 0.04 -0.55 8.37 8.43 2jmhA12 LEU 77 HA 0.07 -0.02 0.47 -0.75 4.35 4.12 2jmhA12 LEU 77 HB2 -0.22 -0.07 0.08 -0.04 1.64 1.39 2jmhA12 LEU 77 HB3 -0.08 -0.11 0.14 -0.04 1.64 1.55 2jmhA12 LEU 77 HG -0.17 0.21 0.33 -0.04 1.64 1.98 2jmhA12 LEU 77 HD13 -0.68 0.01 -0.15 -0.04 0.93 0.07 2jmhA12 LEU 77 HD23 -0.22 -0.08 -0.14 -0.04 0.89 0.41 2jmhA12 LYS 78 H -0.05 0.44 -0.41 -0.55 8.42 7.84 2jmhA12 LYS 78 HA 0.06 -0.01 0.30 -0.75 4.32 3.92 2jmhA12 LYS 78 HB2 -0.02 0.13 0.11 -0.04 1.87 2.04 2jmhA12 LYS 78 HB3 0.01 -0.04 -0.05 -0.04 1.79 1.67 2jmhA12 LYS 78 HG2 -0.08 -0.04 -0.00 -0.04 1.46 1.29 2jmhA12 LYS 78 HG3 -0.03 -0.05 -0.07 -0.04 1.46 1.26 2jmhA12 LYS 78 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2jmhA12 LYS 78 HD3 0.05 0.01 0.02 -0.04 1.68 1.71 2jmhA12 LYS 78 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2jmhA12 LYS 78 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2jmhA12 ARG 79 H 0.04 0.31 -0.80 -0.55 8.46 7.46 2jmhA12 ARG 79 HA 0.03 -0.01 0.35 -0.75 4.34 3.95 2jmhA12 ARG 79 HB2 0.02 0.10 0.19 -0.04 1.90 2.17 2jmhA12 ARG 79 HB3 0.04 -0.04 0.14 -0.04 1.80 1.89 2jmhA12 ARG 79 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.57 2jmhA12 ARG 79 HG3 0.02 -0.04 -0.14 -0.04 1.67 1.46 2jmhA12 ARG 79 HD2 0.01 -0.00 0.07 -0.04 3.22 3.26 2jmhA12 ARG 79 HD3 0.01 0.04 0.06 -0.04 3.22 3.29 2jmhA12 THR 80 H 0.10 0.34 -0.11 -0.55 8.28 8.06 2jmhA12 THR 80 HA 0.03 0.16 0.84 -0.75 4.39 4.67 2jmhA12 THR 80 HB -0.01 -0.15 0.02 -0.04 4.32 4.14 2jmhA12 THR 80 HG23 0.01 0.06 -0.03 -0.04 1.22 1.22 2jmhA12 ASP 81 H -0.02 0.10 0.08 -0.55 8.40 8.01 2jmhA12 ASP 81 HA -0.34 0.04 0.36 -0.75 4.63 3.94 2jmhA12 ASP 81 HB2 -0.24 -0.07 0.10 -0.04 2.71 2.46 2jmhA12 ASP 81 HB3 0.12 0.29 -0.22 -0.04 2.70 2.85 2jmhA12 LEU 82 H -0.07 0.15 0.06 -0.55 8.37 7.96 2jmhA12 LEU 82 HA -0.04 0.20 0.81 -0.75 4.35 4.56 2jmhA12 LEU 82 HB2 -0.02 -0.01 0.14 -0.04 1.64 1.70 2jmhA12 LEU 82 HB3 -0.03 0.01 0.27 -0.04 1.64 1.85 2jmhA12 LEU 82 HG -0.02 0.04 0.04 -0.04 1.64 1.67 2jmhA12 LEU 82 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2jmhA12 LEU 82 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.77 2jmhA12 ASN 83 H -0.06 0.46 0.00 -0.55 8.53 8.38 2jmhA12 ASN 83 HA -0.03 0.10 0.42 -0.75 4.76 4.49 2jmhA12 ASN 83 HB2 -0.08 0.04 -0.51 -0.04 2.88 2.28 2jmhA12 ASN 83 HB3 -0.05 -0.33 -0.08 -0.04 2.79 2.28 2jmhA12 ASN 83 HD21 -0.02 -0.30 0.20 -0.04 7.03 6.87 2jmhA12 ASN 83 HD22 -0.02 0.09 0.11 -0.04 7.74 7.89 2jmhA12 ILE 84 H -0.01 0.22 0.15 -0.55 8.25 8.06 2jmhA12 ILE 84 HA 0.00 0.16 0.47 -0.75 4.18 4.06 2jmhA12 ILE 84 HB -0.00 -0.07 0.19 -0.04 1.89 1.96 2jmhA12 ILE 84 HG12 -0.01 -0.05 0.14 -0.04 1.49 1.53 2jmhA12 ILE 84 HG13 -0.01 0.07 0.07 -0.04 1.21 1.30 2jmhA12 ILE 84 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.89 2jmhA12 ILE 84 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 2jmhA12 LEU 85 H 0.01 0.13 0.03 -0.55 8.37 7.99 2jmhA12 LEU 85 HA 0.12 0.12 0.43 -0.75 4.35 4.27 2jmhA12 LEU 85 HB2 0.04 0.07 0.11 -0.04 1.64 1.83 2jmhA12 LEU 85 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 2jmhA12 LEU 85 HG 0.04 -0.00 -0.33 -0.04 1.64 1.31 2jmhA12 LEU 85 HD13 0.12 0.00 0.02 -0.04 0.93 1.03 2jmhA12 LEU 85 HD23 0.03 0.02 -0.01 -0.04 0.89 0.88 2jmhA12 GLU 86 H -0.04 0.05 -0.27 -0.55 8.60 7.79 2jmhA12 GLU 86 HA -0.12 0.03 0.33 -0.75 4.29 3.78 2jmhA12 GLU 86 HB2 -0.20 0.02 -0.14 -0.04 2.09 1.72 2jmhA12 GLU 86 HB3 -0.52 0.10 -0.06 -0.04 1.99 1.47 2jmhA12 GLU 86 HG2 -0.09 -0.01 -0.01 -0.04 2.34 2.18 2jmhA12 GLU 86 HG3 -0.08 -0.07 -0.04 -0.04 2.34 2.11 2jmhA12 ARG 87 H -0.06 0.38 -0.45 -0.55 8.46 7.79 2jmhA12 ARG 87 HA -0.04 0.07 0.46 -0.75 4.34 4.08 2jmhA12 ARG 87 HB2 -0.02 0.07 0.19 -0.04 1.90 2.10 2jmhA12 ARG 87 HB3 0.03 0.09 0.26 -0.04 1.80 2.14 2jmhA12 ARG 87 HG2 0.04 -0.02 0.02 -0.04 1.67 1.66 2jmhA12 ARG 87 HG3 0.08 -0.04 -0.20 -0.04 1.67 1.46 2jmhA12 ARG 87 HD2 0.06 -0.02 0.03 -0.04 3.22 3.24 2jmhA12 ARG 87 HD3 0.04 0.00 0.12 -0.04 3.22 3.34 2jmhA12 PHE 88 H 0.17 0.52 -0.04 -0.55 8.34 8.44 2jmhA12 PHE 88 HA 0.03 0.04 0.45 -0.75 4.62 4.38 2jmhA12 PHE 88 HB2 0.01 0.02 0.15 -0.04 3.15 3.29 2jmhA12 PHE 88 HB3 0.01 0.06 0.25 -0.04 3.06 3.34 2jmhA12 PHE 88 HD2 0.02 -0.01 0.04 -0.04 7.28 7.29 2jmhA12 PHE 88 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2jmhA12 PHE 88 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 2jmhA12 ASN 89 H 0.04 0.60 0.01 -0.55 8.53 8.63 2jmhA12 ASN 89 HA -0.38 0.01 0.39 -0.75 4.76 4.02 2jmhA12 ASN 89 HB2 0.08 0.08 0.08 -0.04 2.88 3.08 2jmhA12 ASN 89 HB3 -0.00 -0.06 0.03 -0.04 2.79 2.71 2jmhA12 ASN 89 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.93 2jmhA12 ASN 89 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69 2jmhA12 TYR 90 H 0.18 0.49 -0.34 -0.55 8.29 8.06 2jmhA12 TYR 90 HA -0.04 -0.03 0.42 -0.75 4.56 4.15 2jmhA12 TYR 90 HB2 -0.00 0.16 0.28 -0.04 3.06 3.46 2jmhA12 TYR 90 HB3 -0.01 -0.02 -0.01 -0.04 2.98 2.90 2jmhA12 TYR 90 HD2 -0.02 -0.09 -0.04 -0.04 7.15 6.97 2jmhA12 TYR 90 HE2 -0.01 0.10 0.02 -0.04 6.85 6.92 2jmhA12 GLU 91 H 0.10 0.68 -0.04 -0.55 8.60 8.80 2jmhA12 GLU 91 HA 0.05 0.02 0.41 -0.75 4.29 4.02 2jmhA12 GLU 91 HB2 0.10 0.18 0.21 -0.04 2.09 2.53 2jmhA12 GLU 91 HB3 0.08 -0.01 0.16 -0.04 1.99 2.18 2jmhA12 GLU 91 HG2 0.05 -0.01 0.07 -0.04 2.34 2.41 2jmhA12 GLU 91 HG3 0.08 -0.01 0.03 -0.04 2.34 2.39 2jmhA12 GLU 92 H -0.12 0.61 -0.02 -0.55 8.60 8.52 2jmhA12 GLU 92 HA -0.04 0.02 0.44 -0.75 4.29 3.96 2jmhA12 GLU 92 HB2 -0.32 0.05 0.12 -0.04 2.09 1.90 2jmhA12 GLU 92 HB3 -0.27 0.03 0.10 -0.04 1.99 1.81 2jmhA12 GLU 92 HG2 -0.07 -0.04 -0.08 -0.04 2.34 2.11 2jmhA12 GLU 92 HG3 -0.04 -0.00 0.04 -0.04 2.34 2.30 2jmhA12 ALA 93 H -0.09 0.67 -0.09 -0.55 8.40 8.34 2jmhA12 ALA 93 HA -0.06 -0.05 0.36 -0.75 4.34 3.84 2jmhA12 ALA 93 HB3 -0.08 0.00 0.11 -0.04 1.41 1.40 2jmhA12 GLN 94 H -0.05 0.69 -0.18 -0.55 8.47 8.38 2jmhA12 GLN 94 HA -0.05 -0.01 0.45 -0.75 4.36 3.99 2jmhA12 GLN 94 HB2 -0.04 0.26 0.17 -0.04 2.15 2.51 2jmhA12 GLN 94 HB3 -0.02 0.02 0.00 -0.04 2.02 1.98 2jmhA12 GLN 94 HG2 -0.06 -0.05 0.06 -0.04 2.40 2.30 2jmhA12 GLN 94 HG3 -0.05 0.03 0.01 -0.04 2.39 2.34 2jmhA12 GLN 94 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 2jmhA12 GLN 94 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.62 2jmhA12 THR 95 H -0.02 0.50 -0.20 -0.55 8.28 8.01 2jmhA12 THR 95 HA -0.00 0.00 0.43 -0.75 4.39 4.06 2jmhA12 THR 95 HB -0.01 0.10 0.26 -0.04 4.32 4.63 2jmhA12 THR 95 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 2jmhA12 LEU 96 H -0.02 0.65 -0.02 -0.55 8.37 8.44 2jmhA12 LEU 96 HA -0.00 0.02 0.46 -0.75 4.35 4.08 2jmhA12 LEU 96 HB2 -0.02 0.10 0.13 -0.04 1.64 1.81 2jmhA12 LEU 96 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 2jmhA12 LEU 96 HG -0.02 0.09 0.05 -0.04 1.64 1.72 2jmhA12 LEU 96 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2jmhA12 LEU 96 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 2jmhA12 SER 97 H -0.02 0.57 -0.10 -0.55 8.46 8.36 2jmhA12 SER 97 HA -0.01 -0.03 0.41 -0.75 4.49 4.10 2jmhA12 SER 97 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.93 2jmhA12 SER 97 HB3 -0.04 0.19 0.23 -0.04 3.93 4.28 2jmhA12 LYS 98 H -0.02 0.69 -0.21 -0.55 8.42 8.33 2jmhA12 LYS 98 HA -0.01 0.00 0.45 -0.75 4.32 4.01 2jmhA12 LYS 98 HB2 -0.01 0.18 0.23 -0.04 1.87 2.23 2jmhA12 LYS 98 HB3 -0.00 -0.06 -0.00 -0.04 1.79 1.68 2jmhA12 LYS 98 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.38 2jmhA12 LYS 98 HG3 -0.02 0.14 0.07 -0.04 1.46 1.61 2jmhA12 LYS 98 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 2jmhA12 LYS 98 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2jmhA12 LYS 98 HE2 -0.01 0.07 -0.19 -0.04 2.99 2.82 2jmhA12 LYS 98 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2jmhA12 ILE 99 H -0.00 0.58 -0.04 -0.55 8.25 8.24 2jmhA12 ILE 99 HA 0.00 -0.00 0.41 -0.75 4.18 3.84 2jmhA12 ILE 99 HB 0.00 0.08 0.19 -0.04 1.89 2.12 2jmhA12 ILE 99 HG12 0.00 -0.06 0.06 -0.04 1.49 1.45 2jmhA12 ILE 99 HG13 0.00 0.13 0.18 -0.04 1.21 1.49 2jmhA12 ILE 99 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 2jmhA12 ILE 99 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 2jmhA12 LEU 100 H -0.00 0.67 -0.14 -0.55 8.37 8.35 2jmhA12 LEU 100 HA 0.01 -0.01 0.39 -0.75 4.35 3.99 2jmhA12 LEU 100 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 2jmhA12 LEU 100 HB3 -0.00 0.13 0.17 -0.04 1.64 1.90 2jmhA12 LEU 100 HG 0.00 0.03 -0.37 -0.04 1.64 1.26 2jmhA12 LEU 100 HD13 0.01 -0.03 -0.23 -0.04 0.93 0.64 2jmhA12 LEU 100 HD23 0.01 -0.07 -0.04 -0.04 0.89 0.75 2jmhA12 LEU 101 H -0.00 0.59 -0.15 -0.55 8.37 8.26 2jmhA12 LEU 101 HA -0.00 -0.03 0.38 -0.75 4.35 3.94 2jmhA12 LEU 101 HB2 -0.01 0.26 0.26 -0.04 1.64 2.11 2jmhA12 LEU 101 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.57 2jmhA12 LEU 101 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 2jmhA12 LEU 101 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 2jmhA12 LEU 101 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.87 2jmhA12 LYS 102 H -0.00 0.60 -0.19 -0.55 8.42 8.28 2jmhA12 LYS 102 HA -0.00 -0.00 0.42 -0.75 4.32 3.98 2jmhA12 LYS 102 HB2 -0.00 0.04 0.12 -0.04 1.87 1.99 2jmhA12 LYS 102 HB3 0.00 0.12 0.19 -0.04 1.79 2.06 2jmhA12 LYS 102 HG2 -0.00 -0.06 -0.11 -0.04 1.46 1.25 2jmhA12 LYS 102 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2jmhA12 LYS 102 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 2jmhA12 LYS 102 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.58 2jmhA12 LYS 102 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2jmhA12 LYS 102 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2jmhA12 ASP 103 H 0.00 0.62 -0.02 -0.55 8.40 8.46 2jmhA12 ASP 103 HA 0.00 -0.02 0.39 -0.75 4.63 4.25 2jmhA12 ASP 103 HB2 0.00 0.14 0.21 -0.04 2.71 3.02 2jmhA12 ASP 103 HB3 0.01 -0.04 -0.03 -0.04 2.70 2.60 2jmhA12 LEU 104 H 0.00 0.70 -0.17 -0.55 8.37 8.35 2jmhA12 LEU 104 HA 0.01 -0.03 0.40 -0.75 4.35 3.97 2jmhA12 LEU 104 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 2jmhA12 LEU 104 HB3 0.00 0.08 0.11 -0.04 1.64 1.79 2jmhA12 LEU 104 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 2jmhA12 LEU 104 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 2jmhA12 LEU 104 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 2jmhA12 LYS 105 H 0.00 0.63 -0.08 -0.55 8.42 8.42 2jmhA12 LYS 105 HA 0.00 -0.02 0.40 -0.75 4.32 3.94 2jmhA12 LYS 105 HB2 -0.00 0.13 0.21 -0.04 1.87 2.17 2jmhA12 LYS 105 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.72 2jmhA12 LYS 105 HG2 0.00 0.09 0.15 -0.04 1.46 1.66 2jmhA12 LYS 105 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.37 2jmhA12 LYS 105 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 2jmhA12 LYS 105 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 2jmhA12 LYS 105 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2jmhA12 LYS 105 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2jmhA12 GLU 106 H 0.00 0.62 -0.08 -0.55 8.60 8.59 2jmhA12 GLU 106 HA -0.00 -0.01 0.38 -0.75 4.29 3.90 2jmhA12 GLU 106 HB2 -0.00 0.08 0.13 -0.04 2.09 2.26 2jmhA12 GLU 106 HB3 -0.00 0.06 0.10 -0.04 1.99 2.11 2jmhA12 GLU 106 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 2jmhA12 GLU 106 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.24 2jmhA12 THR 107 H 0.00 0.62 -0.12 -0.55 8.28 8.23 2jmhA12 THR 107 HA -0.00 -0.03 0.38 -0.75 4.39 3.98 2jmhA12 THR 107 HB 0.01 0.12 0.18 -0.04 4.32 4.58 2jmhA12 THR 107 HG23 0.00 -0.04 -0.08 -0.04 1.22 1.06 2jmhA12 GLU 108 H 0.00 0.66 -0.07 -0.55 8.60 8.64 2jmhA12 GLU 108 HA 0.00 -0.04 0.35 -0.75 4.29 3.85 2jmhA12 GLU 108 HB2 0.00 0.17 0.18 -0.04 2.09 2.40 2jmhA12 GLU 108 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.88 2jmhA12 GLU 108 HG2 0.01 -0.07 -0.03 -0.04 2.34 2.20 2jmhA12 GLU 108 HG3 0.01 0.09 0.03 -0.04 2.34 2.43 2jmhA12 GLN 109 H 0.00 0.61 -0.14 -0.55 8.47 8.40 2jmhA12 GLN 109 HA -0.00 -0.01 0.37 -0.75 4.36 3.96 2jmhA12 GLN 109 HB2 -0.00 0.12 0.15 -0.04 2.15 2.38 2jmhA12 GLN 109 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 2jmhA12 GLN 109 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.38 2jmhA12 GLN 109 HG3 -0.00 -0.03 0.01 -0.04 2.39 2.33 2jmhA12 GLN 109 HE21 -0.00 -0.00 -0.08 -0.04 6.97 6.85 2jmhA12 GLN 109 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 2jmhA12 LYS 110 H -0.00 0.61 -0.09 -0.55 8.42 8.38 2jmhA12 LYS 110 HA -0.00 -0.01 0.41 -0.75 4.32 3.96 2jmhA12 LYS 110 HB2 -0.01 0.16 0.20 -0.04 1.87 2.19 2jmhA12 LYS 110 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.70 2jmhA12 LYS 110 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.41 2jmhA12 LYS 110 HG3 -0.01 0.13 0.05 -0.04 1.46 1.59 2jmhA12 LYS 110 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 2jmhA12 LYS 110 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2jmhA12 LYS 110 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2jmhA12 LYS 110 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2jmhA12 VAL 111 H -0.00 0.59 -0.09 -0.55 8.24 8.18 2jmhA12 VAL 111 HA -0.00 -0.02 0.37 -0.75 4.13 3.72 2jmhA12 VAL 111 HB 0.00 0.14 0.14 -0.04 2.12 2.36 2jmhA12 VAL 111 HG13 0.00 -0.04 -0.05 -0.04 0.97 0.84 2jmhA12 VAL 111 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 2jmhA12 LYS 112 H -0.00 0.54 -0.18 -0.55 8.42 8.23 2jmhA12 LYS 112 HA 0.00 0.01 0.43 -0.75 4.32 4.00 2jmhA12 LYS 112 HB2 0.00 0.10 0.11 -0.04 1.87 2.04 2jmhA12 LYS 112 HB3 0.00 -0.08 0.04 -0.04 1.79 1.71 2jmhA12 LYS 112 HG2 0.00 -0.08 -0.00 -0.04 1.46 1.34 2jmhA12 LYS 112 HG3 0.00 -0.04 0.01 -0.04 1.46 1.40 2jmhA12 LYS 112 HD2 0.00 -0.10 -0.17 -0.04 1.69 1.38 2jmhA12 LYS 112 HD3 0.00 0.03 -0.21 -0.04 1.68 1.45 2jmhA12 LYS 112 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 2jmhA12 LYS 112 HE3 0.00 -0.05 -0.08 -0.04 2.99 2.82 2jmhA12 ASP 113 H -0.00 0.37 -0.30 -0.55 8.40 7.92 2jmhA12 ASP 113 HA -0.00 -0.04 0.44 -0.75 4.63 4.27 2jmhA12 ASP 113 HB2 -0.00 0.01 0.10 -0.04 2.71 2.77 2jmhA12 ASP 113 HB3 -0.00 0.10 0.20 -0.04 2.70 2.95 2jmhA12 ILE 114 H -0.00 0.48 -0.04 -0.55 8.25 8.14 2jmhA12 ILE 114 HA -0.00 -0.08 0.42 -0.75 4.18 3.76 2jmhA12 ILE 114 HB -0.00 0.10 0.11 -0.04 1.89 2.05 2jmhA12 ILE 114 HG12 -0.01 0.09 0.08 -0.04 1.49 1.60 2jmhA12 ILE 114 HG13 -0.01 -0.05 0.09 -0.04 1.21 1.20 2jmhA12 ILE 114 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 2jmhA12 ILE 114 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.75 2jmhA12 GLN 115 H -0.00 0.06 0.24 -0.55 8.47 8.22 2jmhA12 GLN 115 HA -0.00 0.17 0.83 -0.75 4.36 4.61 2jmhA12 GLN 115 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.16 2jmhA12 GLN 115 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 2jmhA12 GLN 115 HG2 -0.00 -0.02 0.23 -0.04 2.40 2.56 2jmhA12 GLN 115 HG3 -0.00 -0.04 -0.01 -0.04 2.39 2.29 2jmhA12 GLN 115 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2jmhA12 GLN 115 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.64 2jmhA12 THR 116 H -0.00 0.22 0.18 -0.55 8.28 8.13 2jmhA12 THR 116 HA -0.00 0.21 0.73 -0.75 4.39 4.57 2jmhA12 THR 116 HB -0.00 -0.24 0.01 -0.04 4.32 4.05 2jmhA12 THR 116 HG23 -0.00 0.13 -0.55 -0.04 1.22 0.76 2jmhA12 GLN 117 H -0.00 0.05 0.10 -0.55 8.47 8.07 2jmhA12 GLN 117 HA 0.00 0.12 0.21 -0.75 4.36 3.95 2jmhA12 GLN 117 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 2jmhA12 GLN 117 HB3 0.00 -0.05 0.12 -0.04 2.02 2.05 2jmhA12 GLN 117 HG2 0.00 0.05 0.08 -0.04 2.40 2.49 2jmhA12 GLN 117 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 2jmhA12 GLN 117 HE21 0.00 0.03 0.04 -0.04 6.97 7.00 2jmhA12 GLN 117 HE22 0.00 0.00 0.02 -0.04 7.69 7.67