============================================================================= 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 15.316 14.077 -10.748 -99.200 -91.000 PHE 10 1.000 -0.234 17.361 -1.188 -99.200 -91.000 PHE 14 1.000 -11.484 22.784 5.440 -99.200 -91.000 HIS 16 0.900 -15.607 16.219 10.557 -99.200 -91.000 HIS 24 0.900 -3.220 9.821 3.067 -99.200 -91.000 HIS 31 0.900 0.778 4.343 -4.168 -99.200 -91.000 TYR 35 0.840 6.795 -4.181 -2.442 -99.200 -91.000 HIS 38 0.900 5.311 -7.668 -8.498 -99.200 -91.000 PHE 88 1.000 -16.024 12.729 -10.795 -99.200 -91.000 TYR 90 0.840 -19.822 11.044 -0.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmhA8 GLN 1 H 0.01 0.00 0.14 -0.55 8.47 8.07 2jmhA8 GLN 1 HA 0.02 -0.06 0.16 -0.75 4.36 3.72 2jmhA8 GLN 1 HB2 0.02 -0.04 0.07 -0.04 2.15 2.16 2jmhA8 GLN 1 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 2jmhA8 GLN 1 HG2 0.02 0.02 -0.36 -0.04 2.40 2.05 2jmhA8 GLN 1 HG3 0.01 0.00 -0.08 -0.04 2.39 2.28 2jmhA8 GLN 1 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2jmhA8 GLN 1 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 2jmhA8 GLU 2 H 0.04 0.11 0.09 -0.55 8.60 8.28 2jmhA8 GLU 2 HA 0.10 0.12 0.67 -0.75 4.29 4.43 2jmhA8 GLU 2 HB2 0.02 -0.02 0.12 -0.04 2.09 2.17 2jmhA8 GLU 2 HB3 0.01 0.04 -0.04 -0.04 1.99 1.97 2jmhA8 GLU 2 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 2jmhA8 GLU 2 HG3 0.03 -0.05 -0.06 -0.04 2.34 2.22 2jmhA8 HIS 3 H 0.10 0.22 0.19 -0.55 8.41 8.37 2jmhA8 HIS 3 HA 0.00 0.14 0.89 -0.75 4.63 4.91 2jmhA8 HIS 3 HB2 0.00 0.04 -0.00 -0.04 3.26 3.27 2jmhA8 HIS 3 HB3 0.00 0.03 -0.17 -0.04 3.20 3.02 2jmhA8 HIS 3 HD2 0.00 0.05 0.13 -0.04 6.97 7.11 2jmhA8 HIS 3 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 2jmhA8 LYS 4 H 0.03 0.16 0.14 -0.55 8.42 8.20 2jmhA8 LYS 4 HA -0.12 0.20 0.94 -0.75 4.32 4.58 2jmhA8 LYS 4 HB2 -0.00 -0.05 0.07 -0.04 1.87 1.85 2jmhA8 LYS 4 HB3 -0.01 0.13 0.06 -0.04 1.79 1.92 2jmhA8 LYS 4 HG2 -0.04 0.02 0.04 -0.04 1.46 1.43 2jmhA8 LYS 4 HG3 -0.05 -0.03 -0.21 -0.04 1.46 1.13 2jmhA8 LYS 4 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 2jmhA8 LYS 4 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2jmhA8 LYS 4 HE2 -0.02 -0.03 -0.10 -0.04 2.99 2.80 2jmhA8 LYS 4 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2jmhA8 PRO 5 HA 0.02 0.08 0.41 -0.51 4.44 4.44 2jmhA8 PRO 5 HB2 0.01 -0.03 -0.00 -0.04 2.28 2.21 2jmhA8 PRO 5 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2jmhA8 PRO 5 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 2jmhA8 PRO 5 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 2jmhA8 PRO 5 HD2 -0.03 0.09 0.23 -0.04 3.68 3.92 2jmhA8 PRO 5 HD3 -0.07 0.17 0.20 -0.04 3.65 3.91 2jmhA8 LYS 6 H 0.03 0.14 0.04 -0.55 8.42 8.08 2jmhA8 LYS 6 HA 0.04 0.23 0.85 -0.75 4.32 4.69 2jmhA8 LYS 6 HB2 0.06 -0.06 0.14 -0.04 1.87 1.97 2jmhA8 LYS 6 HB3 0.05 0.10 -0.03 -0.04 1.79 1.87 2jmhA8 LYS 6 HG2 0.03 -0.03 0.15 -0.04 1.46 1.57 2jmhA8 LYS 6 HG3 0.03 0.00 0.08 -0.04 1.46 1.53 2jmhA8 LYS 6 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 2jmhA8 LYS 6 HD3 0.04 0.00 0.02 -0.04 1.68 1.69 2jmhA8 LYS 6 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.94 2jmhA8 LYS 6 HE3 0.05 0.04 -0.07 -0.04 2.99 2.97 2jmhA8 LYS 7 H 0.03 0.29 -0.09 -0.55 8.42 8.09 2jmhA8 LYS 7 HA 0.03 0.15 1.00 -0.75 4.32 4.75 2jmhA8 LYS 7 HB2 0.02 -0.01 -0.06 -0.04 1.87 1.78 2jmhA8 LYS 7 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 2jmhA8 LYS 7 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 2jmhA8 LYS 7 HG3 0.02 0.04 -0.17 -0.04 1.46 1.31 2jmhA8 LYS 7 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 2jmhA8 LYS 7 HD3 0.02 0.01 0.12 -0.04 1.68 1.79 2jmhA8 LYS 7 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2jmhA8 LYS 7 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 2jmhA8 ASP 8 H 0.04 0.17 0.14 -0.55 8.40 8.20 2jmhA8 ASP 8 HA 0.04 0.08 0.31 -0.75 4.63 4.31 2jmhA8 ASP 8 HB2 0.02 -0.08 -0.23 -0.04 2.71 2.38 2jmhA8 ASP 8 HB3 0.02 0.15 0.18 -0.04 2.70 3.02 2jmhA8 ASP 9 H 0.09 -0.03 -0.36 -0.55 8.40 7.55 2jmhA8 ASP 9 HA 0.03 0.15 0.42 -0.75 4.63 4.48 2jmhA8 ASP 9 HB2 0.22 -0.08 0.01 -0.04 2.71 2.83 2jmhA8 ASP 9 HB3 0.17 0.02 -0.07 -0.04 2.70 2.78 2jmhA8 PHE 10 H 0.29 0.00 -0.02 -0.55 8.34 8.07 2jmhA8 PHE 10 HA 0.01 0.18 0.71 -0.75 4.62 4.77 2jmhA8 PHE 10 HB2 0.01 -0.01 0.02 -0.04 3.15 3.12 2jmhA8 PHE 10 HB3 0.00 -0.01 -0.07 -0.04 3.06 2.94 2jmhA8 PHE 10 HD2 0.01 -0.07 -0.11 -0.04 7.28 7.07 2jmhA8 PHE 10 HE2 0.03 0.01 -0.07 -0.04 7.38 7.30 2jmhA8 PHE 10 HZ 0.05 0.01 -0.05 -0.04 7.32 7.29 2jmhA8 ARG 11 H 0.12 0.05 0.04 -0.55 8.46 8.12 2jmhA8 ARG 11 HA 0.07 0.20 0.82 -0.75 4.34 4.67 2jmhA8 ARG 11 HB2 0.02 -0.03 0.08 -0.04 1.90 1.92 2jmhA8 ARG 11 HB3 0.03 0.01 0.00 -0.04 1.80 1.81 2jmhA8 ARG 11 HG2 0.03 0.17 -0.37 -0.04 1.67 1.47 2jmhA8 ARG 11 HG3 0.01 0.00 -0.09 -0.04 1.67 1.56 2jmhA8 ARG 11 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.15 2jmhA8 ARG 11 HD3 0.03 0.02 0.04 -0.04 3.22 3.28 2jmhA8 ASN 12 H 0.05 0.22 0.20 -0.55 8.53 8.46 2jmhA8 ASN 12 HA 0.02 0.08 0.47 -0.75 4.76 4.57 2jmhA8 ASN 12 HB2 -0.04 0.01 0.10 -0.04 2.88 2.90 2jmhA8 ASN 12 HB3 0.01 0.22 -0.10 -0.04 2.79 2.88 2jmhA8 ASN 12 HD21 0.08 0.02 -0.44 -0.04 7.03 6.65 2jmhA8 ASN 12 HD22 0.10 -0.02 -0.13 -0.04 7.74 7.66 2jmhA8 GLU 13 H -0.08 0.29 0.20 -0.55 8.60 8.45 2jmhA8 GLU 13 HA 0.10 0.13 0.59 -0.75 4.29 4.36 2jmhA8 GLU 13 HB2 0.07 -0.05 0.11 -0.04 2.09 2.18 2jmhA8 GLU 13 HB3 0.07 0.11 -0.05 -0.04 1.99 2.09 2jmhA8 GLU 13 HG2 -0.00 0.00 -0.17 -0.04 2.34 2.13 2jmhA8 GLU 13 HG3 0.07 0.05 -0.13 -0.04 2.34 2.30 2jmhA8 PHE 14 H 0.19 0.20 0.17 -0.55 8.34 8.34 2jmhA8 PHE 14 HA 0.03 0.23 0.93 -0.75 4.62 5.06 2jmhA8 PHE 14 HB2 0.03 -0.02 0.01 -0.04 3.15 3.13 2jmhA8 PHE 14 HB3 0.06 -0.10 -0.07 -0.04 3.06 2.90 2jmhA8 PHE 14 HD2 0.04 -0.08 -0.11 -0.04 7.28 7.09 2jmhA8 PHE 14 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 2jmhA8 PHE 14 HZ 0.02 0.03 -0.02 -0.04 7.32 7.31 2jmhA8 ASP 15 H 0.13 0.23 0.14 -0.55 8.40 8.36 2jmhA8 ASP 15 HA 0.06 0.12 0.44 -0.75 4.63 4.50 2jmhA8 ASP 15 HB2 0.08 -0.01 0.13 -0.04 2.71 2.87 2jmhA8 ASP 15 HB3 0.05 0.07 0.02 -0.04 2.70 2.81 2jmhA8 HIS 16 H 0.28 0.03 -0.25 -0.55 8.41 7.92 2jmhA8 HIS 16 HA 0.04 0.25 0.67 -0.75 4.63 4.83 2jmhA8 HIS 16 HB2 0.06 -0.01 0.04 -0.04 3.26 3.31 2jmhA8 HIS 16 HB3 0.03 -0.01 0.08 -0.04 3.20 3.26 2jmhA8 HIS 16 HD2 0.02 0.05 0.02 -0.04 6.97 7.01 2jmhA8 HIS 16 HE1 0.00 0.03 0.02 -0.04 7.75 7.76 2jmhA8 LEU 17 H 0.12 0.39 -0.75 -0.55 8.37 7.59 2jmhA8 LEU 17 HA -0.01 0.15 0.79 -0.75 4.35 4.53 2jmhA8 LEU 17 HB2 0.18 -0.05 0.09 -0.04 1.64 1.82 2jmhA8 LEU 17 HB3 0.09 0.08 0.25 -0.04 1.64 2.03 2jmhA8 LEU 17 HG 0.05 -0.33 -0.09 -0.04 1.64 1.23 2jmhA8 LEU 17 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 2jmhA8 LEU 17 HD23 0.12 0.01 0.05 -0.04 0.89 1.03 2jmhA8 LEU 18 H -0.06 0.31 0.13 -0.55 8.37 8.20 2jmhA8 LEU 18 HA -0.05 0.13 0.34 -0.75 4.35 4.02 2jmhA8 LEU 18 HB2 -0.03 -0.10 0.16 -0.04 1.64 1.64 2jmhA8 LEU 18 HB3 -0.10 0.09 0.04 -0.04 1.64 1.63 2jmhA8 LEU 18 HG -0.13 0.03 0.10 -0.04 1.64 1.60 2jmhA8 LEU 18 HD13 0.00 0.02 0.09 -0.04 0.93 1.00 2jmhA8 LEU 18 HD23 -0.08 0.03 -0.02 -0.04 0.89 0.78 2jmhA8 ILE 19 H 0.01 0.14 -0.04 -0.55 8.25 7.81 2jmhA8 ILE 19 HA -0.06 0.10 0.32 -0.75 4.18 3.78 2jmhA8 ILE 19 HB 0.05 -0.04 0.02 -0.04 1.89 1.88 2jmhA8 ILE 19 HG12 0.17 -0.03 0.06 -0.04 1.49 1.65 2jmhA8 ILE 19 HG13 0.16 0.02 0.01 -0.04 1.21 1.35 2jmhA8 ILE 19 HG23 0.02 0.01 -0.05 -0.04 0.93 0.86 2jmhA8 ILE 19 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 2jmhA8 GLU 20 H 0.03 0.05 -0.64 -0.55 8.60 7.50 2jmhA8 GLU 20 HA 0.04 0.04 0.45 -0.75 4.29 4.06 2jmhA8 GLU 20 HB2 0.06 -0.13 0.14 -0.04 2.09 2.13 2jmhA8 GLU 20 HB3 0.04 0.24 0.20 -0.04 1.99 2.44 2jmhA8 GLU 20 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 2jmhA8 GLU 20 HG3 0.03 0.03 -0.11 -0.04 2.34 2.25 2jmhA8 GLN 21 H 0.01 0.57 0.09 -0.55 8.47 8.60 2jmhA8 GLN 21 HA 0.02 0.01 0.43 -0.75 4.36 4.07 2jmhA8 GLN 21 HB2 0.01 0.04 0.12 -0.04 2.15 2.27 2jmhA8 GLN 21 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 2jmhA8 GLN 21 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 2jmhA8 GLN 21 HG3 0.00 -0.01 -0.11 -0.04 2.39 2.23 2jmhA8 GLN 21 HE21 -0.01 0.05 0.04 -0.04 6.97 7.01 2jmhA8 GLN 21 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.62 2jmhA8 ALA 22 H -0.02 0.52 -0.38 -0.55 8.40 7.97 2jmhA8 ALA 22 HA -0.03 0.05 0.45 -0.75 4.34 4.05 2jmhA8 ALA 22 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 2jmhA8 ASN 23 H -0.01 0.58 0.01 -0.55 8.53 8.57 2jmhA8 ASN 23 HA -0.03 0.03 0.44 -0.75 4.76 4.45 2jmhA8 ASN 23 HB2 0.01 0.14 0.24 -0.04 2.88 3.23 2jmhA8 ASN 23 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.71 2jmhA8 ASN 23 HD21 -0.02 0.27 0.11 -0.04 7.03 7.35 2jmhA8 ASN 23 HD22 -0.04 -0.05 0.03 -0.04 7.74 7.64 2jmhA8 HIS 24 H 0.10 0.54 -0.16 -0.55 8.41 8.34 2jmhA8 HIS 24 HA -0.04 0.03 0.45 -0.75 4.63 4.32 2jmhA8 HIS 24 HB2 0.00 0.13 0.12 -0.04 3.26 3.47 2jmhA8 HIS 24 HB3 -0.01 0.06 0.06 -0.04 3.20 3.27 2jmhA8 HIS 24 HD2 0.05 -0.01 -0.01 -0.04 6.97 6.96 2jmhA8 HIS 24 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2jmhA8 ALA 25 H 0.07 0.52 -0.20 -0.55 8.40 8.24 2jmhA8 ALA 25 HA 0.03 0.01 0.44 -0.75 4.34 4.06 2jmhA8 ALA 25 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 2jmhA8 ILE 26 H -0.03 0.64 -0.06 -0.55 8.25 8.25 2jmhA8 ILE 26 HA -0.03 0.02 0.38 -0.75 4.18 3.80 2jmhA8 ILE 26 HB -0.04 -0.05 -0.06 -0.04 1.89 1.70 2jmhA8 ILE 26 HG12 -0.05 0.12 0.27 -0.04 1.49 1.80 2jmhA8 ILE 26 HG13 -0.06 0.03 -0.14 -0.04 1.21 1.00 2jmhA8 ILE 26 HG23 -0.04 -0.00 0.05 -0.04 0.93 0.89 2jmhA8 ILE 26 HD13 -0.05 -0.03 -0.01 -0.04 0.88 0.75 2jmhA8 GLU 27 H -0.10 0.40 -0.44 -0.55 8.60 7.91 2jmhA8 GLU 27 HA -0.19 0.02 0.44 -0.75 4.29 3.81 2jmhA8 GLU 27 HB2 -0.24 0.13 0.29 -0.04 2.09 2.23 2jmhA8 GLU 27 HB3 -0.37 -0.06 0.01 -0.04 1.99 1.53 2jmhA8 GLU 27 HG2 -0.16 -0.06 0.04 -0.04 2.34 2.12 2jmhA8 GLU 27 HG3 -0.11 0.11 0.08 -0.04 2.34 2.38 2jmhA8 LYS 28 H -0.22 0.65 0.04 -0.55 8.42 8.33 2jmhA8 LYS 28 HA -0.19 0.01 0.44 -0.75 4.32 3.82 2jmhA8 LYS 28 HB2 -0.16 0.02 0.15 -0.04 1.87 1.84 2jmhA8 LYS 28 HB3 -0.07 0.10 0.18 -0.04 1.79 1.96 2jmhA8 LYS 28 HG2 -0.02 -0.03 -0.21 -0.04 1.46 1.15 2jmhA8 LYS 28 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.40 2jmhA8 LYS 28 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2jmhA8 LYS 28 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2jmhA8 LYS 28 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 2jmhA8 LYS 28 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 2jmhA8 GLY 29 H -0.06 0.61 -0.14 -0.55 8.43 8.30 2jmhA8 GLY 29 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 2jmhA8 GLY 29 HA3 -0.01 0.10 0.27 -0.51 4.01 3.86 2jmhA8 GLU 30 H -0.04 0.45 -0.40 -0.55 8.60 8.06 2jmhA8 GLU 30 HA 0.04 0.01 0.49 -0.75 4.29 4.07 2jmhA8 GLU 30 HB2 0.00 0.06 0.16 -0.04 2.09 2.27 2jmhA8 GLU 30 HB3 -0.01 0.12 0.25 -0.04 1.99 2.31 2jmhA8 GLU 30 HG2 0.15 -0.02 -0.19 -0.04 2.34 2.24 2jmhA8 GLU 30 HG3 0.06 -0.06 0.06 -0.04 2.34 2.36 2jmhA8 HIS 31 H 0.05 0.56 -0.08 -0.55 8.41 8.40 2jmhA8 HIS 31 HA 0.01 0.04 0.48 -0.75 4.63 4.41 2jmhA8 HIS 31 HB2 -0.03 0.10 0.23 -0.04 3.26 3.53 2jmhA8 HIS 31 HB3 -0.02 -0.04 0.02 -0.04 3.20 3.11 2jmhA8 HIS 31 HD2 -0.01 -0.06 -0.07 -0.04 6.97 6.79 2jmhA8 HIS 31 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.65 2jmhA8 GLN 32 H 0.09 0.64 0.03 -0.55 8.47 8.69 2jmhA8 GLN 32 HA 0.09 0.01 0.40 -0.75 4.36 4.10 2jmhA8 GLN 32 HB2 0.05 -0.04 0.03 -0.04 2.15 2.15 2jmhA8 GLN 32 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 2jmhA8 GLN 32 HG2 0.02 -0.05 -0.03 -0.04 2.40 2.30 2jmhA8 GLN 32 HG3 0.04 0.06 0.20 -0.04 2.39 2.65 2jmhA8 GLN 32 HE21 0.04 -0.02 -0.09 -0.04 6.97 6.86 2jmhA8 GLN 32 HE22 0.04 -0.02 -0.12 -0.04 7.69 7.55 2jmhA8 LEU 33 H 0.07 0.45 -0.38 -0.55 8.37 7.96 2jmhA8 LEU 33 HA 0.06 -0.00 0.43 -0.75 4.35 4.08 2jmhA8 LEU 33 HB2 0.04 0.09 0.16 -0.04 1.64 1.88 2jmhA8 LEU 33 HB3 0.05 0.07 0.21 -0.04 1.64 1.93 2jmhA8 LEU 33 HG 0.02 0.03 -0.01 -0.04 1.64 1.65 2jmhA8 LEU 33 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 2jmhA8 LEU 33 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.79 2jmhA8 LEU 34 H 0.08 0.59 -0.11 -0.55 8.37 8.38 2jmhA8 LEU 34 HA 0.06 0.01 0.43 -0.75 4.35 4.09 2jmhA8 LEU 34 HB2 0.06 0.13 0.25 -0.04 1.64 2.05 2jmhA8 LEU 34 HB3 0.04 -0.06 0.04 -0.04 1.64 1.61 2jmhA8 LEU 34 HG 0.06 0.14 0.16 -0.04 1.64 1.95 2jmhA8 LEU 34 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.89 2jmhA8 LEU 34 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 2jmhA8 TYR 35 H 0.16 0.55 -0.18 -0.55 8.29 8.27 2jmhA8 TYR 35 HA -0.10 0.04 0.50 -0.75 4.56 4.24 2jmhA8 TYR 35 HB2 -0.06 0.01 0.10 -0.04 3.06 3.06 2jmhA8 TYR 35 HB3 -0.01 0.09 0.13 -0.04 2.98 3.15 2jmhA8 TYR 35 HD2 -0.06 0.04 -0.09 -0.04 7.15 7.00 2jmhA8 TYR 35 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 2jmhA8 LEU 36 H 0.14 0.53 -0.21 -0.55 8.37 8.29 2jmhA8 LEU 36 HA 0.01 -0.03 0.50 -0.75 4.35 4.08 2jmhA8 LEU 36 HB2 0.11 0.18 0.17 -0.04 1.64 2.05 2jmhA8 LEU 36 HB3 0.06 0.10 0.14 -0.04 1.64 1.89 2jmhA8 LEU 36 HG 0.05 -0.07 0.09 -0.04 1.64 1.67 2jmhA8 LEU 36 HD13 0.05 0.00 -0.02 -0.04 0.93 0.91 2jmhA8 LEU 36 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.74 2jmhA8 GLN 37 H 0.05 0.53 -0.29 -0.55 8.47 8.21 2jmhA8 GLN 37 HA 0.02 -0.01 0.37 -0.75 4.36 3.98 2jmhA8 GLN 37 HB2 0.08 0.31 0.20 -0.04 2.15 2.70 2jmhA8 GLN 37 HB3 0.05 -0.05 -0.02 -0.04 2.02 1.96 2jmhA8 GLN 37 HG2 0.02 -0.05 0.05 -0.04 2.40 2.37 2jmhA8 GLN 37 HG3 0.03 0.02 0.05 -0.04 2.39 2.44 2jmhA8 GLN 37 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2jmhA8 GLN 37 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.62 2jmhA8 HIS 38 H 0.09 0.34 -0.46 -0.55 8.41 7.83 2jmhA8 HIS 38 HA -0.08 0.04 0.44 -0.75 4.63 4.28 2jmhA8 HIS 38 HB2 -0.30 0.27 0.19 -0.04 3.26 3.38 2jmhA8 HIS 38 HB3 -0.18 -0.04 -0.01 -0.04 3.20 2.93 2jmhA8 HIS 38 HD2 -0.08 -0.02 0.02 -0.04 6.97 6.84 2jmhA8 HIS 38 HE1 -0.03 -0.00 0.00 -0.04 7.75 7.68 2jmhA8 GLN 39 H -0.08 0.30 -0.05 -0.55 8.47 8.09 2jmhA8 GLN 39 HA -0.03 0.01 0.39 -0.75 4.36 3.97 2jmhA8 GLN 39 HB2 -0.02 0.13 0.16 -0.04 2.15 2.38 2jmhA8 GLN 39 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 2jmhA8 GLN 39 HG2 -0.19 0.13 0.15 -0.04 2.40 2.45 2jmhA8 GLN 39 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 2jmhA8 GLN 39 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 2jmhA8 GLN 39 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 2jmhA8 LEU 40 H -0.01 0.58 -0.21 -0.55 8.37 8.18 2jmhA8 LEU 40 HA -0.01 0.02 0.41 -0.75 4.35 4.02 2jmhA8 LEU 40 HB2 -0.00 0.12 0.10 -0.04 1.64 1.82 2jmhA8 LEU 40 HB3 -0.01 0.06 0.03 -0.04 1.64 1.68 2jmhA8 LEU 40 HG 0.00 -0.04 0.06 -0.04 1.64 1.62 2jmhA8 LEU 40 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2jmhA8 LEU 40 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 2jmhA8 ASP 41 H -0.04 0.63 -0.03 -0.55 8.40 8.41 2jmhA8 ASP 41 HA -0.04 0.01 0.41 -0.75 4.63 4.26 2jmhA8 ASP 41 HB2 -0.08 0.07 0.18 -0.04 2.71 2.84 2jmhA8 ASP 41 HB3 -0.12 0.08 0.18 -0.04 2.70 2.81 2jmhA8 GLU 42 H -0.05 0.57 -0.25 -0.55 8.60 8.32 2jmhA8 GLU 42 HA -0.03 0.04 0.54 -0.75 4.29 4.09 2jmhA8 GLU 42 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.09 2jmhA8 GLU 42 HB3 -0.03 0.13 0.14 -0.04 1.99 2.19 2jmhA8 GLU 42 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.15 2jmhA8 GLU 42 HG3 -0.02 -0.08 0.10 -0.04 2.34 2.29 2jmhA8 LEU 43 H -0.02 0.46 -0.23 -0.55 8.37 8.03 2jmhA8 LEU 43 HA -0.01 -0.12 0.49 -0.75 4.35 3.96 2jmhA8 LEU 43 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 2jmhA8 LEU 43 HB3 -0.01 0.16 0.19 -0.04 1.64 1.94 2jmhA8 LEU 43 HG -0.00 0.00 -0.14 -0.04 1.64 1.45 2jmhA8 LEU 43 HD13 -0.00 0.00 -0.22 -0.04 0.93 0.67 2jmhA8 LEU 43 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2jmhA8 ASN 44 H -0.02 0.52 -0.20 -0.55 8.53 8.28 2jmhA8 ASN 44 HA -0.01 0.05 0.35 -0.75 4.76 4.40 2jmhA8 ASN 44 HB2 -0.02 0.12 0.12 -0.04 2.88 3.05 2jmhA8 ASN 44 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 2jmhA8 ASN 44 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 2jmhA8 ASN 44 HD22 -0.01 -0.09 -0.12 -0.04 7.74 7.48 2jmhA8 GLU 45 H -0.02 0.18 -0.33 -0.55 8.60 7.89 2jmhA8 GLU 45 HA -0.01 0.15 0.69 -0.75 4.29 4.37 2jmhA8 GLU 45 HB2 -0.02 0.02 0.15 -0.04 2.09 2.20 2jmhA8 GLU 45 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.91 2jmhA8 GLU 45 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 2jmhA8 GLU 45 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.20 2jmhA8 ASN 46 H -0.01 0.58 0.12 -0.55 8.53 8.67 2jmhA8 ASN 46 HA -0.01 0.01 0.39 -0.75 4.76 4.40 2jmhA8 ASN 46 HB2 -0.01 0.10 0.18 -0.04 2.88 3.11 2jmhA8 ASN 46 HB3 -0.01 -0.11 0.13 -0.04 2.79 2.77 2jmhA8 ASN 46 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 2jmhA8 ASN 46 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 2jmhA8 LYS 47 H -0.01 0.52 -0.37 -0.55 8.42 8.01 2jmhA8 LYS 47 HA -0.00 0.12 0.22 -0.75 4.32 3.90 2jmhA8 LYS 47 HB2 -0.00 0.11 -0.19 -0.04 1.87 1.75 2jmhA8 LYS 47 HB3 -0.00 -0.03 0.24 -0.04 1.79 1.97 2jmhA8 LYS 47 HG2 -0.01 0.14 -0.24 -0.04 1.46 1.31 2jmhA8 LYS 47 HG3 -0.00 -0.10 0.01 -0.04 1.46 1.33 2jmhA8 LYS 47 HD2 -0.00 0.13 0.11 -0.04 1.69 1.88 2jmhA8 LYS 47 HD3 -0.01 0.07 0.07 -0.04 1.68 1.78 2jmhA8 LYS 47 HE2 -0.00 -0.08 0.10 -0.04 2.99 2.97 2jmhA8 LYS 47 HE3 -0.00 -0.14 0.13 -0.04 2.99 2.94 2jmhA8 SER 48 H -0.00 0.05 -0.37 -0.55 8.46 7.59 2jmhA8 SER 48 HA -0.00 0.13 0.56 -0.75 4.49 4.42 2jmhA8 SER 48 HB2 -0.00 0.16 0.05 -0.04 3.95 4.12 2jmhA8 SER 48 HB3 0.00 -0.00 0.11 -0.04 3.93 4.00 2jmhA8 LYS 49 H 0.00 0.24 0.27 -0.55 8.42 8.37 2jmhA8 LYS 49 HA 0.00 0.18 0.36 -0.75 4.32 4.11 2jmhA8 LYS 49 HB2 0.00 0.08 0.05 -0.04 1.87 1.96 2jmhA8 LYS 49 HB3 0.00 -0.23 0.22 -0.04 1.79 1.74 2jmhA8 LYS 49 HG2 0.00 -0.23 0.21 -0.04 1.46 1.40 2jmhA8 LYS 49 HG3 0.00 0.09 0.00 -0.04 1.46 1.52 2jmhA8 LYS 49 HD2 0.00 0.18 0.08 -0.04 1.69 1.92 2jmhA8 LYS 49 HD3 0.00 -0.11 0.18 -0.04 1.68 1.71 2jmhA8 LYS 49 HE2 0.00 -0.09 0.12 -0.04 2.99 2.99 2jmhA8 LYS 49 HE3 0.00 0.04 0.07 -0.04 2.99 3.06 2jmhA8 GLU 50 H 0.00 0.08 -0.14 -0.55 8.60 8.00 2jmhA8 GLU 50 HA 0.01 0.14 0.44 -0.75 4.29 4.12 2jmhA8 GLU 50 HB2 0.00 -0.05 0.10 -0.04 2.09 2.11 2jmhA8 GLU 50 HB3 0.01 0.06 -0.06 -0.04 1.99 1.96 2jmhA8 GLU 50 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 2jmhA8 GLU 50 HG3 0.00 -0.03 0.02 -0.04 2.34 2.30 2jmhA8 LEU 51 H 0.00 0.05 -0.16 -0.55 8.37 7.71 2jmhA8 LEU 51 HA 0.01 0.04 0.34 -0.75 4.35 3.99 2jmhA8 LEU 51 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 2jmhA8 LEU 51 HB3 0.00 0.10 0.07 -0.04 1.64 1.77 2jmhA8 LEU 51 HG 0.00 0.04 -0.17 -0.04 1.64 1.48 2jmhA8 LEU 51 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 2jmhA8 LEU 51 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 2jmhA8 GLN 52 H 0.00 0.45 -0.45 -0.55 8.47 7.93 2jmhA8 GLN 52 HA 0.00 0.03 0.43 -0.75 4.36 4.07 2jmhA8 GLN 52 HB2 0.00 0.05 -0.03 -0.04 2.15 2.12 2jmhA8 GLN 52 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2jmhA8 GLN 52 HG2 0.00 -0.16 -0.20 -0.04 2.40 2.00 2jmhA8 GLN 52 HG3 0.00 0.30 -0.06 -0.04 2.39 2.59 2jmhA8 GLN 52 HE21 0.00 -0.04 -0.09 -0.04 6.97 6.80 2jmhA8 GLN 52 HE22 0.00 -0.10 -0.27 -0.04 7.69 7.29 2jmhA8 GLU 53 H 0.01 0.57 -0.01 -0.55 8.60 8.63 2jmhA8 GLU 53 HA 0.01 0.03 0.35 -0.75 4.29 3.92 2jmhA8 GLU 53 HB2 0.01 0.10 0.23 -0.04 2.09 2.38 2jmhA8 GLU 53 HB3 0.01 -0.05 0.01 -0.04 1.99 1.91 2jmhA8 GLU 53 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 2jmhA8 GLU 53 HG3 0.00 0.07 0.09 -0.04 2.34 2.46 2jmhA8 LYS 54 H 0.01 0.45 -0.57 -0.55 8.42 7.76 2jmhA8 LYS 54 HA 0.01 0.03 0.52 -0.75 4.32 4.13 2jmhA8 LYS 54 HB2 0.02 0.12 0.13 -0.04 1.87 2.09 2jmhA8 LYS 54 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.69 2jmhA8 LYS 54 HG2 0.01 0.15 -0.02 -0.04 1.46 1.56 2jmhA8 LYS 54 HG3 0.01 -0.06 -0.07 -0.04 1.46 1.31 2jmhA8 LYS 54 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2jmhA8 LYS 54 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 2jmhA8 LYS 54 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2jmhA8 LYS 54 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2jmhA8 ILE 55 H 0.01 0.60 0.03 -0.55 8.25 8.34 2jmhA8 ILE 55 HA 0.02 -0.05 0.41 -0.75 4.18 3.81 2jmhA8 ILE 55 HB 0.01 0.13 0.16 -0.04 1.89 2.15 2jmhA8 ILE 55 HG12 0.02 -0.10 0.02 -0.04 1.49 1.40 2jmhA8 ILE 55 HG13 0.02 0.09 0.16 -0.04 1.21 1.43 2jmhA8 ILE 55 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.82 2jmhA8 ILE 55 HD13 0.00 -0.02 -0.17 -0.04 0.88 0.65 2jmhA8 ILE 56 H 0.01 0.69 -0.27 -0.55 8.25 8.13 2jmhA8 ILE 56 HA 0.01 0.02 0.34 -0.75 4.18 3.79 2jmhA8 ILE 56 HB 0.01 0.10 0.06 -0.04 1.89 2.02 2jmhA8 ILE 56 HG12 0.01 0.17 -0.08 -0.04 1.49 1.55 2jmhA8 ILE 56 HG13 0.01 -0.00 -0.14 -0.04 1.21 1.03 2jmhA8 ILE 56 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 2jmhA8 ILE 56 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 2jmhA8 ARG 57 H 0.01 0.42 -0.20 -0.55 8.46 8.13 2jmhA8 ARG 57 HA 0.01 0.03 0.45 -0.75 4.34 4.07 2jmhA8 ARG 57 HB2 0.01 0.18 0.25 -0.04 1.90 2.30 2jmhA8 ARG 57 HB3 0.01 -0.05 0.01 -0.04 1.80 1.72 2jmhA8 ARG 57 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 2jmhA8 ARG 57 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 2jmhA8 ARG 57 HD2 0.01 -0.07 0.08 -0.04 3.22 3.20 2jmhA8 ARG 57 HD3 0.01 0.11 0.11 -0.04 3.22 3.41 2jmhA8 GLU 58 H 0.02 0.65 -0.01 -0.55 8.60 8.71 2jmhA8 GLU 58 HA 0.02 -0.00 0.41 -0.75 4.29 3.96 2jmhA8 GLU 58 HB2 0.03 0.15 0.16 -0.04 2.09 2.39 2jmhA8 GLU 58 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 2jmhA8 GLU 58 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2jmhA8 GLU 58 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 2jmhA8 LEU 59 H 0.02 0.79 -0.07 -0.55 8.37 8.57 2jmhA8 LEU 59 HA 0.02 -0.05 0.43 -0.75 4.35 4.01 2jmhA8 LEU 59 HB2 0.02 0.17 0.14 -0.04 1.64 1.93 2jmhA8 LEU 59 HB3 0.01 0.08 0.01 -0.04 1.64 1.70 2jmhA8 LEU 59 HG 0.02 -0.05 0.07 -0.04 1.64 1.63 2jmhA8 LEU 59 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 2jmhA8 LEU 59 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2jmhA8 ASP 60 H 0.01 0.42 -0.46 -0.55 8.40 7.82 2jmhA8 ASP 60 HA 0.01 0.01 0.45 -0.75 4.63 4.34 2jmhA8 ASP 60 HB2 0.01 0.12 0.15 -0.04 2.71 2.95 2jmhA8 ASP 60 HB3 0.01 0.10 0.30 -0.04 2.70 3.07 2jmhA8 VAL 61 H 0.01 0.72 0.08 -0.55 8.24 8.50 2jmhA8 VAL 61 HA 0.01 0.02 0.45 -0.75 4.13 3.85 2jmhA8 VAL 61 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 2jmhA8 VAL 61 HG13 0.01 -0.01 0.05 -0.04 0.97 0.97 2jmhA8 VAL 61 HG23 0.01 0.06 0.13 -0.04 0.95 1.11 2jmhA8 VAL 62 H 0.01 0.59 -0.18 -0.55 8.24 8.11 2jmhA8 VAL 62 HA 0.01 0.01 0.47 -0.75 4.13 3.87 2jmhA8 VAL 62 HB 0.02 0.04 0.17 -0.04 2.12 2.32 2jmhA8 VAL 62 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.83 2jmhA8 VAL 62 HG23 0.02 -0.03 0.00 -0.04 0.95 0.90 2jmhA8 CYS 63 H 0.01 0.73 0.01 -0.55 8.50 8.70 2jmhA8 CYS 63 HA 0.01 -0.03 0.41 -0.75 4.58 4.21 2jmhA8 CYS 63 HB2 0.01 -0.04 0.15 -0.04 2.97 3.05 2jmhA8 CYS 63 HB3 0.01 0.20 0.18 -0.04 2.97 3.31 2jmhA8 ALA 64 H 0.01 0.39 -0.56 -0.55 8.40 7.69 2jmhA8 ALA 64 HA 0.00 0.03 0.51 -0.75 4.34 4.13 2jmhA8 ALA 64 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2jmhA8 MET 65 H 0.01 0.66 0.07 -0.55 8.47 8.66 2jmhA8 MET 65 HA 0.01 0.00 0.44 -0.75 4.52 4.21 2jmhA8 MET 65 HB2 0.01 -0.07 0.12 -0.04 2.15 2.16 2jmhA8 MET 65 HB3 0.01 0.09 0.20 -0.04 2.03 2.29 2jmhA8 MET 65 HG2 0.01 0.23 0.27 -0.04 2.63 3.10 2jmhA8 MET 65 HG3 0.01 -0.06 -0.22 -0.04 2.56 2.25 2jmhA8 MET 65 HE3 0.01 -0.01 -0.12 -0.04 2.10 1.95 2jmhA8 ILE 66 H 0.01 0.56 -0.32 -0.55 8.25 7.95 2jmhA8 ILE 66 HA 0.00 -0.00 0.50 -0.75 4.18 3.93 2jmhA8 ILE 66 HB 0.00 0.23 0.14 -0.04 1.89 2.22 2jmhA8 ILE 66 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 2jmhA8 ILE 66 HG13 -0.00 -0.06 0.01 -0.04 1.21 1.12 2jmhA8 ILE 66 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.69 2jmhA8 ILE 66 HD13 0.01 0.05 -0.02 -0.04 0.88 0.87 2jmhA8 GLU 67 H 0.00 0.58 -0.12 -0.55 8.60 8.52 2jmhA8 GLU 67 HA -0.00 -0.01 0.42 -0.75 4.29 3.93 2jmhA8 GLU 67 HB2 0.00 0.20 0.33 -0.04 2.09 2.58 2jmhA8 GLU 67 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 2jmhA8 GLU 67 HG2 0.00 -0.04 0.14 -0.04 2.34 2.40 2jmhA8 GLU 67 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 2jmhA8 GLY 68 H 0.00 0.62 -0.13 -0.55 8.43 8.38 2jmhA8 GLY 68 HA2 -0.00 0.04 0.46 -0.51 4.01 4.00 2jmhA8 GLY 68 HA3 0.00 0.08 0.30 -0.51 4.01 3.88 2jmhA8 ALA 69 H 0.00 0.52 -0.13 -0.55 8.40 8.25 2jmhA8 ALA 69 HA -0.00 0.00 0.42 -0.75 4.34 4.01 2jmhA8 ALA 69 HB3 0.00 0.00 0.17 -0.04 1.41 1.54 2jmhA8 GLN 70 H -0.01 0.74 -0.01 -0.55 8.47 8.65 2jmhA8 GLN 70 HA -0.03 -0.05 0.41 -0.75 4.36 3.95 2jmhA8 GLN 70 HB2 -0.01 0.15 0.16 -0.04 2.15 2.41 2jmhA8 GLN 70 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 2jmhA8 GLN 70 HG2 -0.03 -0.07 0.06 -0.04 2.40 2.31 2jmhA8 GLN 70 HG3 -0.02 0.01 -0.00 -0.04 2.39 2.34 2jmhA8 GLN 70 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.86 2jmhA8 GLN 70 HE22 -0.06 -0.05 -0.00 -0.04 7.69 7.54 2jmhA8 GLY 71 H -0.01 0.54 -0.22 -0.55 8.43 8.19 2jmhA8 GLY 71 HA2 -0.02 -0.02 0.40 -0.51 4.01 3.86 2jmhA8 GLY 71 HA3 -0.01 0.15 0.36 -0.51 4.01 4.00 2jmhA8 ALA 72 H -0.01 0.69 -0.08 -0.55 8.40 8.45 2jmhA8 ALA 72 HA -0.01 0.03 0.45 -0.75 4.34 4.05 2jmhA8 ALA 72 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 2jmhA8 LEU 73 H -0.02 0.61 -0.23 -0.55 8.37 8.19 2jmhA8 LEU 73 HA -0.03 -0.01 0.46 -0.75 4.35 4.02 2jmhA8 LEU 73 HB2 -0.02 0.09 0.10 -0.04 1.64 1.76 2jmhA8 LEU 73 HB3 -0.04 0.06 0.22 -0.04 1.64 1.84 2jmhA8 LEU 73 HG -0.08 -0.10 -0.17 -0.04 1.64 1.25 2jmhA8 LEU 73 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.83 2jmhA8 LEU 73 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 2jmhA8 GLU 74 H -0.05 0.87 0.06 -0.55 8.60 8.94 2jmhA8 GLU 74 HA -0.13 -0.04 0.41 -0.75 4.29 3.78 2jmhA8 GLU 74 HB2 -0.07 -0.05 0.05 -0.04 2.09 1.99 2jmhA8 GLU 74 HB3 -0.07 0.00 0.12 -0.04 1.99 2.01 2jmhA8 GLU 74 HG2 -0.03 0.25 0.26 -0.04 2.34 2.77 2jmhA8 GLU 74 HG3 -0.03 0.01 -0.13 -0.04 2.34 2.15 2jmhA8 ARG 75 H -0.03 0.50 -0.29 -0.55 8.46 8.09 2jmhA8 ARG 75 HA -0.01 0.04 0.45 -0.75 4.34 4.07 2jmhA8 ARG 75 HB2 -0.01 0.19 0.16 -0.04 1.90 2.19 2jmhA8 ARG 75 HB3 -0.01 0.03 0.07 -0.04 1.80 1.85 2jmhA8 ARG 75 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.59 2jmhA8 ARG 75 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 2jmhA8 ARG 75 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 2jmhA8 ARG 75 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 2jmhA8 GLU 76 H -0.02 0.37 -0.37 -0.55 8.60 8.03 2jmhA8 GLU 76 HA 0.00 0.07 0.58 -0.75 4.29 4.19 2jmhA8 GLU 76 HB2 -0.00 0.07 0.16 -0.04 2.09 2.27 2jmhA8 GLU 76 HB3 -0.02 0.05 0.27 -0.04 1.99 2.25 2jmhA8 GLU 76 HG2 -0.02 -0.06 -0.20 -0.04 2.34 2.02 2jmhA8 GLU 76 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2jmhA8 LEU 77 H -0.05 0.69 0.08 -0.55 8.37 8.54 2jmhA8 LEU 77 HA 0.03 0.01 0.54 -0.75 4.35 4.18 2jmhA8 LEU 77 HB2 -0.12 -0.08 0.07 -0.04 1.64 1.47 2jmhA8 LEU 77 HB3 -0.11 -0.09 0.12 -0.04 1.64 1.52 2jmhA8 LEU 77 HG -0.14 0.17 0.26 -0.04 1.64 1.89 2jmhA8 LEU 77 HD13 -0.55 -0.00 -0.18 -0.04 0.93 0.16 2jmhA8 LEU 77 HD23 -0.25 -0.07 -0.27 -0.04 0.89 0.25 2jmhA8 LYS 78 H -0.00 0.36 -0.40 -0.55 8.42 7.83 2jmhA8 LYS 78 HA 0.13 -0.02 0.35 -0.75 4.32 4.03 2jmhA8 LYS 78 HB2 0.01 0.10 0.18 -0.04 1.87 2.12 2jmhA8 LYS 78 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.73 2jmhA8 LYS 78 HG2 -0.00 0.02 0.07 -0.04 1.46 1.51 2jmhA8 LYS 78 HG3 0.01 -0.08 -0.03 -0.04 1.46 1.32 2jmhA8 LYS 78 HD2 0.03 -0.04 0.01 -0.04 1.69 1.66 2jmhA8 LYS 78 HD3 0.07 0.04 0.10 -0.04 1.68 1.84 2jmhA8 LYS 78 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2jmhA8 LYS 78 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.98 2jmhA8 ARG 79 H 0.04 0.19 -0.79 -0.55 8.46 7.34 2jmhA8 ARG 79 HA 0.02 0.06 0.54 -0.75 4.34 4.22 2jmhA8 ARG 79 HB2 0.02 0.02 0.10 -0.04 1.90 2.00 2jmhA8 ARG 79 HB3 0.02 0.11 0.09 -0.04 1.80 1.97 2jmhA8 ARG 79 HG2 0.01 0.00 0.12 -0.04 1.67 1.76 2jmhA8 ARG 79 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 2jmhA8 ARG 79 HD2 0.01 0.02 -0.25 -0.04 3.22 2.96 2jmhA8 ARG 79 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.07 2jmhA8 THR 80 H 0.07 0.27 -0.22 -0.55 8.28 7.85 2jmhA8 THR 80 HA 0.01 -0.07 0.35 -0.75 4.39 3.93 2jmhA8 THR 80 HB 0.00 -0.19 0.17 -0.04 4.32 4.26 2jmhA8 THR 80 HG23 0.10 -0.05 0.18 -0.04 1.22 1.41 2jmhA8 ASP 81 H -0.03 -0.04 0.15 -0.55 8.40 7.93 2jmhA8 ASP 81 HA -0.02 0.20 0.57 -0.75 4.63 4.63 2jmhA8 ASP 81 HB2 -0.03 -0.02 0.16 -0.04 2.71 2.78 2jmhA8 ASP 81 HB3 -0.04 0.05 0.07 -0.04 2.70 2.74 2jmhA8 LEU 82 H -0.04 0.10 0.17 -0.55 8.37 8.05 2jmhA8 LEU 82 HA -0.10 0.20 0.75 -0.75 4.35 4.45 2jmhA8 LEU 82 HB2 -0.03 0.06 0.09 -0.04 1.64 1.71 2jmhA8 LEU 82 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.53 2jmhA8 LEU 82 HG -0.05 0.04 0.08 -0.04 1.64 1.66 2jmhA8 LEU 82 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.89 2jmhA8 LEU 82 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 2jmhA8 ASN 83 H -0.09 0.28 0.16 -0.55 8.53 8.34 2jmhA8 ASN 83 HA -0.04 0.12 0.42 -0.75 4.76 4.50 2jmhA8 ASN 83 HB2 -0.10 0.11 -0.49 -0.04 2.88 2.36 2jmhA8 ASN 83 HB3 -0.06 -0.33 -0.05 -0.04 2.79 2.31 2jmhA8 ASN 83 HD21 -0.03 -0.32 0.20 -0.04 7.03 6.85 2jmhA8 ASN 83 HD22 -0.03 0.09 0.10 -0.04 7.74 7.87 2jmhA8 ILE 84 H -0.02 0.23 0.16 -0.55 8.25 8.06 2jmhA8 ILE 84 HA -0.00 0.15 0.47 -0.75 4.18 4.04 2jmhA8 ILE 84 HB -0.01 -0.07 0.19 -0.04 1.89 1.96 2jmhA8 ILE 84 HG12 -0.01 0.07 0.06 -0.04 1.49 1.57 2jmhA8 ILE 84 HG13 -0.02 -0.06 0.13 -0.04 1.21 1.22 2jmhA8 ILE 84 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.87 2jmhA8 ILE 84 HD13 -0.02 0.03 0.05 -0.04 0.88 0.90 2jmhA8 LEU 85 H -0.00 0.13 0.03 -0.55 8.37 7.98 2jmhA8 LEU 85 HA 0.10 0.13 0.44 -0.75 4.35 4.27 2jmhA8 LEU 85 HB2 0.02 0.04 0.13 -0.04 1.64 1.79 2jmhA8 LEU 85 HB3 0.01 -0.02 0.07 -0.04 1.64 1.66 2jmhA8 LEU 85 HG 0.10 0.02 0.05 -0.04 1.64 1.78 2jmhA8 LEU 85 HD13 0.03 0.02 0.00 -0.04 0.93 0.95 2jmhA8 LEU 85 HD23 0.08 -0.01 -0.17 -0.04 0.89 0.74 2jmhA8 GLU 86 H -0.04 0.04 -0.26 -0.55 8.60 7.79 2jmhA8 GLU 86 HA -0.09 0.03 0.34 -0.75 4.29 3.82 2jmhA8 GLU 86 HB2 -0.23 -0.00 -0.05 -0.04 2.09 1.77 2jmhA8 GLU 86 HB3 -0.61 0.12 -0.05 -0.04 1.99 1.42 2jmhA8 GLU 86 HG2 -0.09 -0.11 -0.03 -0.04 2.34 2.07 2jmhA8 GLU 86 HG3 -0.16 0.13 -0.09 -0.04 2.34 2.18 2jmhA8 ARG 87 H -0.07 0.48 -0.30 -0.55 8.46 8.02 2jmhA8 ARG 87 HA -0.05 0.06 0.42 -0.75 4.34 4.01 2jmhA8 ARG 87 HB2 0.01 0.14 0.28 -0.04 1.90 2.29 2jmhA8 ARG 87 HB3 0.04 -0.02 0.02 -0.04 1.80 1.79 2jmhA8 ARG 87 HG2 -0.08 -0.13 0.15 -0.04 1.67 1.56 2jmhA8 ARG 87 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.58 2jmhA8 ARG 87 HD2 -0.01 -0.00 0.05 -0.04 3.22 3.22 2jmhA8 ARG 87 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 2jmhA8 PHE 88 H 0.17 0.51 -0.11 -0.55 8.34 8.35 2jmhA8 PHE 88 HA 0.02 0.04 0.43 -0.75 4.62 4.35 2jmhA8 PHE 88 HB2 0.00 0.03 0.15 -0.04 3.15 3.29 2jmhA8 PHE 88 HB3 0.01 0.07 0.25 -0.04 3.06 3.35 2jmhA8 PHE 88 HD2 0.01 -0.00 0.03 -0.04 7.28 7.28 2jmhA8 PHE 88 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2jmhA8 PHE 88 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 2jmhA8 ASN 89 H 0.11 0.61 -0.00 -0.55 8.53 8.70 2jmhA8 ASN 89 HA -0.32 0.02 0.43 -0.75 4.76 4.14 2jmhA8 ASN 89 HB2 0.15 0.07 0.12 -0.04 2.88 3.17 2jmhA8 ASN 89 HB3 0.04 -0.06 0.04 -0.04 2.79 2.77 2jmhA8 ASN 89 HD21 0.08 -0.06 -0.02 -0.04 7.03 6.99 2jmhA8 ASN 89 HD22 0.10 -0.00 -0.02 -0.04 7.74 7.78 2jmhA8 TYR 90 H 0.23 0.63 -0.20 -0.55 8.29 8.41 2jmhA8 TYR 90 HA -0.05 -0.05 0.40 -0.75 4.56 4.11 2jmhA8 TYR 90 HB2 -0.02 0.13 0.22 -0.04 3.06 3.36 2jmhA8 TYR 90 HB3 -0.02 -0.01 -0.03 -0.04 2.98 2.87 2jmhA8 TYR 90 HD2 -0.02 -0.04 -0.03 -0.04 7.15 7.01 2jmhA8 TYR 90 HE2 -0.02 0.07 -0.09 -0.04 6.85 6.77 2jmhA8 GLU 91 H 0.06 0.70 -0.12 -0.55 8.60 8.69 2jmhA8 GLU 91 HA 0.02 0.02 0.43 -0.75 4.29 4.01 2jmhA8 GLU 91 HB2 0.05 0.19 0.19 -0.04 2.09 2.47 2jmhA8 GLU 91 HB3 -0.01 0.01 0.17 -0.04 1.99 2.11 2jmhA8 GLU 91 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 2jmhA8 GLU 91 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 2jmhA8 GLU 92 H -0.19 0.61 0.01 -0.55 8.60 8.48 2jmhA8 GLU 92 HA -0.09 0.02 0.44 -0.75 4.29 3.91 2jmhA8 GLU 92 HB2 -0.40 0.04 0.14 -0.04 2.09 1.83 2jmhA8 GLU 92 HB3 -0.31 0.03 0.16 -0.04 1.99 1.82 2jmhA8 GLU 92 HG2 -0.11 -0.04 -0.14 -0.04 2.34 2.01 2jmhA8 GLU 92 HG3 -0.10 -0.01 0.04 -0.04 2.34 2.23 2jmhA8 ALA 93 H -0.12 0.71 -0.06 -0.55 8.40 8.39 2jmhA8 ALA 93 HA -0.08 -0.03 0.36 -0.75 4.34 3.84 2jmhA8 ALA 93 HB3 -0.11 0.00 0.09 -0.04 1.41 1.36 2jmhA8 GLN 94 H -0.06 0.63 -0.21 -0.55 8.47 8.28 2jmhA8 GLN 94 HA -0.06 -0.02 0.45 -0.75 4.36 3.98 2jmhA8 GLN 94 HB2 -0.03 0.24 0.21 -0.04 2.15 2.53 2jmhA8 GLN 94 HB3 -0.02 -0.05 0.00 -0.04 2.02 1.91 2jmhA8 GLN 94 HG2 -0.09 0.01 0.07 -0.04 2.40 2.35 2jmhA8 GLN 94 HG3 -0.03 0.00 0.02 -0.04 2.39 2.34 2jmhA8 GLN 94 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 2jmhA8 GLN 94 HE22 -0.02 0.03 0.00 -0.04 7.69 7.66 2jmhA8 THR 95 H -0.04 0.49 -0.23 -0.55 8.28 7.94 2jmhA8 THR 95 HA -0.02 0.00 0.44 -0.75 4.39 4.06 2jmhA8 THR 95 HB -0.04 0.12 0.26 -0.04 4.32 4.62 2jmhA8 THR 95 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 2jmhA8 LEU 96 H -0.04 0.64 -0.00 -0.55 8.37 8.42 2jmhA8 LEU 96 HA -0.02 0.03 0.46 -0.75 4.35 4.07 2jmhA8 LEU 96 HB2 -0.04 0.09 0.14 -0.04 1.64 1.79 2jmhA8 LEU 96 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.56 2jmhA8 LEU 96 HG -0.04 0.08 0.06 -0.04 1.64 1.69 2jmhA8 LEU 96 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2jmhA8 LEU 96 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 2jmhA8 SER 97 H -0.04 0.57 -0.10 -0.55 8.46 8.34 2jmhA8 SER 97 HA -0.02 -0.02 0.41 -0.75 4.49 4.10 2jmhA8 SER 97 HB2 -0.03 -0.07 0.05 -0.04 3.95 3.86 2jmhA8 SER 97 HB3 -0.04 0.10 0.15 -0.04 3.93 4.09 2jmhA8 LYS 98 H -0.02 0.70 -0.17 -0.55 8.42 8.38 2jmhA8 LYS 98 HA -0.01 -0.01 0.43 -0.75 4.32 3.98 2jmhA8 LYS 98 HB2 -0.01 0.19 0.24 -0.04 1.87 2.25 2jmhA8 LYS 98 HB3 -0.01 -0.06 0.00 -0.04 1.79 1.68 2jmhA8 LYS 98 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 2jmhA8 LYS 98 HG3 -0.02 0.13 0.09 -0.04 1.46 1.62 2jmhA8 LYS 98 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 2jmhA8 LYS 98 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 2jmhA8 LYS 98 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2jmhA8 LYS 98 HE3 -0.01 0.00 -0.12 -0.04 2.99 2.82 2jmhA8 ILE 99 H -0.01 0.58 -0.08 -0.55 8.25 8.20 2jmhA8 ILE 99 HA -0.00 -0.01 0.41 -0.75 4.18 3.83 2jmhA8 ILE 99 HB -0.00 0.08 0.20 -0.04 1.89 2.12 2jmhA8 ILE 99 HG12 0.00 -0.07 0.06 -0.04 1.49 1.44 2jmhA8 ILE 99 HG13 -0.00 0.11 0.18 -0.04 1.21 1.46 2jmhA8 ILE 99 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.84 2jmhA8 ILE 99 HD13 -0.00 -0.04 -0.08 -0.04 0.88 0.71 2jmhA8 LEU 100 H -0.01 0.66 -0.12 -0.55 8.37 8.36 2jmhA8 LEU 100 HA 0.01 -0.01 0.38 -0.75 4.35 3.97 2jmhA8 LEU 100 HB2 -0.00 0.05 0.11 -0.04 1.64 1.75 2jmhA8 LEU 100 HB3 -0.01 0.10 0.13 -0.04 1.64 1.82 2jmhA8 LEU 100 HG -0.00 -0.05 -0.21 -0.04 1.64 1.34 2jmhA8 LEU 100 HD13 0.00 -0.01 -0.24 -0.04 0.93 0.64 2jmhA8 LEU 100 HD23 0.02 0.03 -0.04 -0.04 0.89 0.86 2jmhA8 LEU 101 H -0.00 0.58 -0.20 -0.55 8.37 8.20 2jmhA8 LEU 101 HA 0.00 -0.03 0.39 -0.75 4.35 3.96 2jmhA8 LEU 101 HB2 -0.01 0.20 0.25 -0.04 1.64 2.05 2jmhA8 LEU 101 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.55 2jmhA8 LEU 101 HG -0.01 0.04 0.03 -0.04 1.64 1.66 2jmhA8 LEU 101 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2jmhA8 LEU 101 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 2jmhA8 LYS 102 H -0.00 0.63 -0.08 -0.55 8.42 8.42 2jmhA8 LYS 102 HA 0.00 -0.01 0.41 -0.75 4.32 3.96 2jmhA8 LYS 102 HB2 0.00 0.01 0.13 -0.04 1.87 1.97 2jmhA8 LYS 102 HB3 0.00 0.14 0.21 -0.04 1.79 2.10 2jmhA8 LYS 102 HG2 0.00 -0.07 -0.08 -0.04 1.46 1.27 2jmhA8 LYS 102 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 2jmhA8 LYS 102 HD2 0.00 0.04 -0.10 -0.04 1.69 1.59 2jmhA8 LYS 102 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.54 2jmhA8 LYS 102 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2jmhA8 LYS 102 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2jmhA8 ASP 103 H 0.00 0.63 -0.07 -0.55 8.40 8.42 2jmhA8 ASP 103 HA 0.01 -0.01 0.40 -0.75 4.63 4.26 2jmhA8 ASP 103 HB2 0.01 0.15 0.15 -0.04 2.71 2.98 2jmhA8 ASP 103 HB3 0.01 0.04 0.03 -0.04 2.70 2.75 2jmhA8 LEU 104 H 0.01 0.62 -0.20 -0.55 8.37 8.25 2jmhA8 LEU 104 HA 0.01 -0.03 0.44 -0.75 4.35 4.01 2jmhA8 LEU 104 HB2 0.01 0.21 0.19 -0.04 1.64 2.01 2jmhA8 LEU 104 HB3 0.01 0.05 0.09 -0.04 1.64 1.75 2jmhA8 LEU 104 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 2jmhA8 LEU 104 HD13 0.02 -0.00 0.03 -0.04 0.93 0.93 2jmhA8 LEU 104 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2jmhA8 LYS 105 H 0.00 0.63 -0.05 -0.55 8.42 8.45 2jmhA8 LYS 105 HA 0.00 -0.01 0.41 -0.75 4.32 3.97 2jmhA8 LYS 105 HB2 0.00 0.16 0.19 -0.04 1.87 2.18 2jmhA8 LYS 105 HB3 0.00 -0.06 0.04 -0.04 1.79 1.73 2jmhA8 LYS 105 HG2 0.00 0.10 0.11 -0.04 1.46 1.63 2jmhA8 LYS 105 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.37 2jmhA8 LYS 105 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 2jmhA8 LYS 105 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2jmhA8 LYS 105 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2jmhA8 LYS 105 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2jmhA8 GLU 106 H 0.00 0.57 -0.18 -0.55 8.60 8.45 2jmhA8 GLU 106 HA 0.00 0.02 0.43 -0.75 4.29 3.98 2jmhA8 GLU 106 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 2jmhA8 GLU 106 HB3 0.00 0.13 0.15 -0.04 1.99 2.24 2jmhA8 GLU 106 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 2jmhA8 GLU 106 HG3 -0.00 -0.03 -0.12 -0.04 2.34 2.15 2jmhA8 THR 107 H 0.01 0.58 -0.12 -0.55 8.28 8.19 2jmhA8 THR 107 HA 0.00 0.01 0.44 -0.75 4.39 4.09 2jmhA8 THR 107 HB 0.01 -0.04 -0.02 -0.04 4.32 4.23 2jmhA8 THR 107 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 2jmhA8 GLU 108 H 0.01 0.68 0.01 -0.55 8.60 8.75 2jmhA8 GLU 108 HA 0.01 -0.01 0.35 -0.75 4.29 3.89 2jmhA8 GLU 108 HB2 0.01 -0.03 0.00 -0.04 2.09 2.03 2jmhA8 GLU 108 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2jmhA8 GLU 108 HG2 0.01 0.16 0.27 -0.04 2.34 2.73 2jmhA8 GLU 108 HG3 0.00 0.06 -0.02 -0.04 2.34 2.34 2jmhA8 GLN 109 H 0.00 0.48 -0.36 -0.55 8.47 8.05 2jmhA8 GLN 109 HA 0.00 0.02 0.42 -0.75 4.36 4.05 2jmhA8 GLN 109 HB2 0.00 0.22 0.16 -0.04 2.15 2.48 2jmhA8 GLN 109 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2jmhA8 GLN 109 HG2 -0.00 -0.02 -0.05 -0.04 2.40 2.29 2jmhA8 GLN 109 HG3 0.00 -0.03 0.06 -0.04 2.39 2.38 2jmhA8 GLN 109 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2jmhA8 GLN 109 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 2jmhA8 LYS 110 H 0.00 0.51 -0.17 -0.55 8.42 8.21 2jmhA8 LYS 110 HA -0.00 0.02 0.46 -0.75 4.32 4.05 2jmhA8 LYS 110 HB2 -0.00 0.14 0.25 -0.04 1.87 2.22 2jmhA8 LYS 110 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 2jmhA8 LYS 110 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.41 2jmhA8 LYS 110 HG3 -0.00 0.16 0.09 -0.04 1.46 1.66 2jmhA8 LYS 110 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2jmhA8 LYS 110 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 2jmhA8 LYS 110 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2jmhA8 LYS 110 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 2jmhA8 VAL 111 H 0.00 0.58 -0.04 -0.55 8.24 8.24 2jmhA8 VAL 111 HA -0.00 0.02 0.36 -0.75 4.13 3.76 2jmhA8 VAL 111 HB 0.00 -0.05 0.05 -0.04 2.12 2.08 2jmhA8 VAL 111 HG13 0.01 0.04 0.02 -0.04 0.97 0.99 2jmhA8 VAL 111 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.84 2jmhA8 LYS 112 H 0.00 0.38 -0.39 -0.55 8.42 7.86 2jmhA8 LYS 112 HA 0.00 0.01 0.44 -0.75 4.32 4.02 2jmhA8 LYS 112 HB2 0.00 0.08 0.16 -0.04 1.87 2.06 2jmhA8 LYS 112 HB3 0.00 -0.07 0.00 -0.04 1.79 1.68 2jmhA8 LYS 112 HG2 0.00 -0.09 0.00 -0.04 1.46 1.34 2jmhA8 LYS 112 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 2jmhA8 LYS 112 HD2 0.00 -0.10 -0.07 -0.04 1.69 1.49 2jmhA8 LYS 112 HD3 0.00 0.04 -0.30 -0.04 1.68 1.38 2jmhA8 LYS 112 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.86 2jmhA8 LYS 112 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2jmhA8 ASP 113 H -0.00 0.32 -0.29 -0.55 8.40 7.88 2jmhA8 ASP 113 HA -0.00 -0.02 0.47 -0.75 4.63 4.33 2jmhA8 ASP 113 HB2 -0.00 0.05 0.14 -0.04 2.71 2.86 2jmhA8 ASP 113 HB3 -0.00 0.06 0.18 -0.04 2.70 2.90 2jmhA8 ILE 114 H -0.00 0.41 -0.13 -0.55 8.25 7.98 2jmhA8 ILE 114 HA -0.00 -0.07 0.40 -0.75 4.18 3.75 2jmhA8 ILE 114 HB -0.00 0.07 0.08 -0.04 1.89 2.00 2jmhA8 ILE 114 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.38 2jmhA8 ILE 114 HG13 -0.00 0.01 0.11 -0.04 1.21 1.28 2jmhA8 ILE 114 HG23 -0.00 -0.01 -0.27 -0.04 0.93 0.61 2jmhA8 ILE 114 HD13 -0.01 -0.05 0.01 -0.04 0.88 0.79 2jmhA8 GLN 115 H -0.00 0.07 0.22 -0.55 8.47 8.21 2jmhA8 GLN 115 HA -0.00 0.18 0.83 -0.75 4.36 4.62 2jmhA8 GLN 115 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.17 2jmhA8 GLN 115 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 2jmhA8 GLN 115 HG2 -0.00 0.01 0.10 -0.04 2.40 2.46 2jmhA8 GLN 115 HG3 -0.00 -0.01 0.18 -0.04 2.39 2.51 2jmhA8 GLN 115 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 2jmhA8 GLN 115 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.61 2jmhA8 THR 116 H 0.00 0.22 0.19 -0.55 8.28 8.13 2jmhA8 THR 116 HA -0.00 0.24 0.68 -0.75 4.39 4.56 2jmhA8 THR 116 HB 0.00 -0.25 0.13 -0.04 4.32 4.16 2jmhA8 THR 116 HG23 -0.00 0.12 -0.58 -0.04 1.22 0.72 2jmhA8 GLN 117 H 0.00 0.10 0.12 -0.55 8.47 8.15 2jmhA8 GLN 117 HA 0.00 0.29 0.80 -0.75 4.36 4.70 2jmhA8 GLN 117 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 2jmhA8 GLN 117 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2jmhA8 GLN 117 HG2 -0.00 -0.01 -0.40 -0.04 2.40 1.95 2jmhA8 GLN 117 HG3 0.00 0.01 -0.03 -0.04 2.39 2.33 2jmhA8 GLN 117 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 2jmhA8 GLN 117 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.64