============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 5 0.900 -27.048 -6.031 0.455 -99.200 -91.000 HIS 6 0.900 -23.578 -2.271 -2.054 -99.200 -91.000 HIS 12 0.900 -13.315 -6.514 1.167 -99.200 -91.000 HIS 13 0.900 -14.444 -3.329 -0.985 -99.200 -91.000 HIS 27 0.900 8.402 -3.540 1.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hf9A9 ALA 1 HA -0.01 -0.05 0.21 -0.75 4.34 3.74 1hf9A9 ALA 1 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 1hf9A9 LEU 2 H -0.03 0.15 0.09 -0.55 8.37 8.04 1hf9A9 LEU 2 HA -0.03 0.15 0.85 -0.75 4.35 4.56 1hf9A9 LEU 2 HB2 -0.02 0.03 0.09 -0.04 1.64 1.71 1hf9A9 LEU 2 HB3 -0.03 0.02 -0.00 -0.04 1.64 1.59 1hf9A9 LEU 2 HG -0.01 -0.08 0.08 -0.04 1.64 1.59 1hf9A9 LEU 2 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1hf9A9 LEU 2 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 1hf9A9 LYS 3 H -0.10 0.21 0.19 -0.55 8.42 8.17 1hf9A9 LYS 3 HA -0.66 0.00 0.37 -0.75 4.32 3.28 1hf9A9 LYS 3 HB2 -0.09 0.22 -0.23 -0.04 1.87 1.73 1hf9A9 LYS 3 HB3 -0.13 -0.07 0.24 -0.04 1.79 1.79 1hf9A9 LYS 3 HG2 -0.07 0.04 0.03 -0.04 1.46 1.41 1hf9A9 LYS 3 HG3 -0.07 -0.01 0.08 -0.04 1.46 1.43 1hf9A9 LYS 3 HD2 -0.03 -0.06 -0.07 -0.04 1.69 1.49 1hf9A9 LYS 3 HD3 -0.04 0.07 -0.16 -0.04 1.68 1.51 1hf9A9 LYS 3 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1hf9A9 LYS 3 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1hf9A9 LYS 4 H -0.22 0.20 -0.45 -0.55 8.42 7.39 1hf9A9 LYS 4 HA -0.09 0.14 0.29 -0.75 4.32 3.91 1hf9A9 LYS 4 HB2 -0.05 0.14 -0.09 -0.04 1.87 1.83 1hf9A9 LYS 4 HB3 -0.02 0.01 -0.11 -0.04 1.79 1.63 1hf9A9 LYS 4 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 1hf9A9 LYS 4 HG3 -0.02 0.09 -0.05 -0.04 1.46 1.44 1hf9A9 LYS 4 HD2 -0.00 0.04 -0.05 -0.04 1.69 1.63 1hf9A9 LYS 4 HD3 -0.01 -0.06 -0.10 -0.04 1.68 1.47 1hf9A9 LYS 4 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1hf9A9 LYS 4 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.96 1hf9A9 HIS 5 H -0.44 0.08 -0.20 -0.55 8.41 7.30 1hf9A9 HIS 5 HA 0.03 0.11 0.36 -0.75 4.63 4.38 1hf9A9 HIS 5 HB2 0.06 0.06 -0.03 -0.04 3.26 3.31 1hf9A9 HIS 5 HB3 0.02 0.07 0.08 -0.04 3.20 3.33 1hf9A9 HIS 5 HD2 0.00 0.08 0.05 -0.04 6.97 7.05 1hf9A9 HIS 5 HE1 -0.13 0.07 0.05 -0.04 7.75 7.69 1hf9A9 HIS 6 H -0.22 0.10 -0.30 -0.55 8.41 7.45 1hf9A9 HIS 6 HA 0.09 0.05 0.40 -0.75 4.63 4.42 1hf9A9 HIS 6 HB2 -0.06 -0.01 0.15 -0.04 3.26 3.30 1hf9A9 HIS 6 HB3 -0.01 0.08 -0.02 -0.04 3.20 3.20 1hf9A9 HIS 6 HD2 0.04 0.03 -0.00 -0.04 6.97 6.99 1hf9A9 HIS 6 HE1 0.08 0.02 -0.00 -0.04 7.75 7.80 1hf9A9 GLU 7 H 0.00 0.42 -0.15 -0.55 8.60 8.33 1hf9A9 GLU 7 HA -0.01 0.01 0.37 -0.75 4.29 3.91 1hf9A9 GLU 7 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 1hf9A9 GLU 7 HB3 -0.02 0.12 0.06 -0.04 1.99 2.11 1hf9A9 GLU 7 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.30 1hf9A9 GLU 7 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.35 1hf9A9 ASN 8 H 0.01 0.32 -0.67 -0.55 8.53 7.64 1hf9A9 ASN 8 HA -0.01 0.05 0.52 -0.75 4.76 4.57 1hf9A9 ASN 8 HB2 0.03 0.16 0.24 -0.04 2.88 3.27 1hf9A9 ASN 8 HB3 0.00 -0.03 0.06 -0.04 2.79 2.78 1hf9A9 ASN 8 HD21 0.02 -0.01 0.01 -0.04 7.03 7.00 1hf9A9 ASN 8 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.69 1hf9A9 GLU 9 H -0.01 0.48 0.12 -0.55 8.60 8.65 1hf9A9 GLU 9 HA -0.10 0.01 0.40 -0.75 4.29 3.86 1hf9A9 GLU 9 HB2 0.00 0.04 0.17 -0.04 2.09 2.26 1hf9A9 GLU 9 HB3 -0.10 0.06 0.03 -0.04 1.99 1.95 1hf9A9 GLU 9 HG2 0.14 0.01 0.03 -0.04 2.34 2.49 1hf9A9 GLU 9 HG3 -0.11 -0.04 0.12 -0.04 2.34 2.27 1hf9A9 ILE 10 H -0.10 0.32 -0.72 -0.55 8.25 7.20 1hf9A9 ILE 10 HA -0.10 0.05 0.51 -0.75 4.18 3.89 1hf9A9 ILE 10 HB -0.05 0.15 0.10 -0.04 1.89 2.04 1hf9A9 ILE 10 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.42 1hf9A9 ILE 10 HG13 -0.01 -0.03 0.02 -0.04 1.21 1.15 1hf9A9 ILE 10 HG23 -0.02 0.04 -0.07 -0.04 0.93 0.83 1hf9A9 ILE 10 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 1hf9A9 SER 11 H -0.05 0.54 0.03 -0.55 8.46 8.43 1hf9A9 SER 11 HA -0.02 0.01 0.45 -0.75 4.49 4.18 1hf9A9 SER 11 HB2 -0.01 0.08 0.15 -0.04 3.95 4.13 1hf9A9 SER 11 HB3 -0.01 -0.05 0.12 -0.04 3.93 3.95 1hf9A9 HIS 12 H -0.04 0.41 -0.40 -0.55 8.41 7.83 1hf9A9 HIS 12 HA -0.04 0.06 0.49 -0.75 4.63 4.39 1hf9A9 HIS 12 HB2 -0.06 -0.01 0.05 -0.04 3.26 3.20 1hf9A9 HIS 12 HB3 -0.18 0.10 0.11 -0.04 3.20 3.19 1hf9A9 HIS 12 HD2 0.02 -0.03 -0.05 -0.04 6.97 6.86 1hf9A9 HIS 12 HE1 0.32 -0.01 -0.01 -0.04 7.75 8.01 1hf9A9 HIS 13 H -0.49 0.48 -0.10 -0.55 8.41 7.76 1hf9A9 HIS 13 HA -0.48 0.02 0.44 -0.75 4.63 3.85 1hf9A9 HIS 13 HB2 -0.11 0.12 0.13 -0.04 3.26 3.36 1hf9A9 HIS 13 HB3 -0.14 -0.06 0.11 -0.04 3.20 3.06 1hf9A9 HIS 13 HD2 -0.06 -0.07 0.00 -0.04 6.97 6.80 1hf9A9 HIS 13 HE1 0.30 -0.05 0.03 -0.04 7.75 7.98 1hf9A9 ALA 14 H -0.05 0.35 -0.53 -0.55 8.40 7.62 1hf9A9 ALA 14 HA -0.01 0.04 0.48 -0.75 4.34 4.09 1hf9A9 ALA 14 HB3 -0.01 0.07 0.11 -0.04 1.41 1.54 1hf9A9 LYS 15 H -0.02 0.51 -0.03 -0.55 8.42 8.32 1hf9A9 LYS 15 HA -0.00 0.02 0.44 -0.75 4.32 4.02 1hf9A9 LYS 15 HB2 0.01 0.15 0.21 -0.04 1.87 2.20 1hf9A9 LYS 15 HB3 0.02 0.02 -0.00 -0.04 1.79 1.78 1hf9A9 LYS 15 HG2 0.01 -0.03 0.08 -0.04 1.46 1.47 1hf9A9 LYS 15 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 1hf9A9 LYS 15 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1hf9A9 LYS 15 HD3 0.02 0.04 0.04 -0.04 1.68 1.74 1hf9A9 LYS 15 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1hf9A9 LYS 15 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1hf9A9 GLU 16 H -0.05 0.28 -0.65 -0.55 8.60 7.63 1hf9A9 GLU 16 HA -0.00 0.05 0.52 -0.75 4.29 4.10 1hf9A9 GLU 16 HB2 -0.09 0.17 0.20 -0.04 2.09 2.32 1hf9A9 GLU 16 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.89 1hf9A9 GLU 16 HG2 -0.08 0.18 0.03 -0.04 2.34 2.43 1hf9A9 GLU 16 HG3 -0.33 -0.06 -0.08 -0.04 2.34 1.82 1hf9A9 ILE 17 H -0.03 0.54 -0.01 -0.55 8.25 8.21 1hf9A9 ILE 17 HA -0.02 0.05 0.54 -0.75 4.18 4.00 1hf9A9 ILE 17 HB -0.02 0.01 0.14 -0.04 1.89 1.98 1hf9A9 ILE 17 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 1hf9A9 ILE 17 HG13 -0.01 -0.07 -0.00 -0.04 1.21 1.08 1hf9A9 ILE 17 HG23 -0.01 0.08 0.23 -0.04 0.93 1.19 1hf9A9 ILE 17 HD13 -0.02 -0.00 0.02 -0.04 0.88 0.84 1hf9A9 GLU 18 H -0.01 0.51 -0.10 -0.55 8.60 8.46 1hf9A9 GLU 18 HA -0.00 0.06 0.48 -0.75 4.29 4.08 1hf9A9 GLU 18 HB2 -0.00 0.13 0.14 -0.04 2.09 2.32 1hf9A9 GLU 18 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.92 1hf9A9 GLU 18 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 1hf9A9 GLU 18 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 1hf9A9 ARG 19 H -0.00 0.31 -0.45 -0.55 8.46 7.77 1hf9A9 ARG 19 HA 0.01 0.05 0.53 -0.75 4.34 4.17 1hf9A9 ARG 19 HB2 0.01 0.17 0.20 -0.04 1.90 2.24 1hf9A9 ARG 19 HB3 0.01 0.08 0.22 -0.04 1.80 2.07 1hf9A9 ARG 19 HG2 0.02 -0.04 -0.16 -0.04 1.67 1.45 1hf9A9 ARG 19 HG3 0.01 -0.04 0.07 -0.04 1.67 1.67 1hf9A9 ARG 19 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1hf9A9 ARG 19 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 1hf9A9 LEU 20 H 0.00 0.50 -0.13 -0.55 8.37 8.19 1hf9A9 LEU 20 HA 0.02 0.04 0.52 -0.75 4.35 4.18 1hf9A9 LEU 20 HB2 -0.00 0.14 0.20 -0.04 1.64 1.94 1hf9A9 LEU 20 HB3 0.00 -0.04 0.05 -0.04 1.64 1.61 1hf9A9 LEU 20 HG -0.00 -0.02 0.05 -0.04 1.64 1.63 1hf9A9 LEU 20 HD13 0.01 -0.02 0.04 -0.04 0.93 0.93 1hf9A9 LEU 20 HD23 0.00 -0.04 0.07 -0.04 0.89 0.88 1hf9A9 GLN 21 H 0.00 0.31 -0.43 -0.55 8.47 7.81 1hf9A9 GLN 21 HA 0.01 0.06 0.52 -0.75 4.36 4.19 1hf9A9 GLN 21 HB2 0.00 0.27 0.21 -0.04 2.15 2.58 1hf9A9 GLN 21 HB3 0.00 0.04 0.00 -0.04 2.02 2.02 1hf9A9 GLN 21 HG2 0.00 -0.03 0.03 -0.04 2.40 2.36 1hf9A9 GLN 21 HG3 0.00 -0.02 0.06 -0.04 2.39 2.39 1hf9A9 GLN 21 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1hf9A9 GLN 21 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1hf9A9 LYS 22 H 0.01 0.37 -0.25 -0.55 8.42 8.00 1hf9A9 LYS 22 HA 0.01 0.06 0.51 -0.75 4.32 4.14 1hf9A9 LYS 22 HB2 0.01 0.22 0.24 -0.04 1.87 2.29 1hf9A9 LYS 22 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 1hf9A9 LYS 22 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 1hf9A9 LYS 22 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1hf9A9 LYS 22 HD2 -0.00 -0.07 0.11 -0.04 1.69 1.69 1hf9A9 LYS 22 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 1hf9A9 LYS 22 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 1hf9A9 LYS 22 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.89 1hf9A9 GLU 23 H 0.02 0.33 -0.32 -0.55 8.60 8.09 1hf9A9 GLU 23 HA 0.03 0.06 0.51 -0.75 4.29 4.13 1hf9A9 GLU 23 HB2 0.05 0.09 0.18 -0.04 2.09 2.37 1hf9A9 GLU 23 HB3 0.09 -0.04 0.05 -0.04 1.99 2.06 1hf9A9 GLU 23 HG2 0.02 0.02 0.11 -0.04 2.34 2.45 1hf9A9 GLU 23 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 1hf9A9 ILE 24 H 0.04 0.53 -0.08 -0.55 8.25 8.19 1hf9A9 ILE 24 HA 0.10 0.02 0.42 -0.75 4.18 3.96 1hf9A9 ILE 24 HB 0.02 0.00 0.12 -0.04 1.89 2.00 1hf9A9 ILE 24 HG12 0.02 0.02 -0.19 -0.04 1.49 1.30 1hf9A9 ILE 24 HG13 0.03 -0.06 0.06 -0.04 1.21 1.20 1hf9A9 ILE 24 HG23 0.02 0.05 0.12 -0.04 0.93 1.08 1hf9A9 ILE 24 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 1hf9A9 GLU 25 H 0.03 0.27 -0.62 -0.55 8.60 7.73 1hf9A9 GLU 25 HA 0.02 0.04 0.43 -0.75 4.29 4.03 1hf9A9 GLU 25 HB2 0.01 0.16 0.16 -0.04 2.09 2.38 1hf9A9 GLU 25 HB3 0.01 0.17 0.19 -0.04 1.99 2.31 1hf9A9 GLU 25 HG2 0.00 -0.03 -0.18 -0.04 2.34 2.09 1hf9A9 GLU 25 HG3 0.01 -0.04 0.05 -0.04 2.34 2.31 1hf9A9 ARG 26 H 0.00 0.48 -0.10 -0.55 8.46 8.29 1hf9A9 ARG 26 HA -0.03 0.04 0.49 -0.75 4.34 4.09 1hf9A9 ARG 26 HB2 -0.04 0.04 0.16 -0.04 1.90 2.01 1hf9A9 ARG 26 HB3 -0.08 0.13 0.20 -0.04 1.80 2.00 1hf9A9 ARG 26 HG2 -0.18 -0.04 -0.21 -0.04 1.67 1.20 1hf9A9 ARG 26 HG3 -0.08 -0.02 0.06 -0.04 1.67 1.59 1hf9A9 ARG 26 HD2 -0.10 0.04 0.03 -0.04 3.22 3.15 1hf9A9 ARG 26 HD3 -0.18 -0.01 -0.02 -0.04 3.22 2.96 1hf9A9 HIS 27 H 0.06 0.51 -0.17 -0.55 8.41 8.26 1hf9A9 HIS 27 HA -0.00 0.03 0.49 -0.75 4.63 4.40 1hf9A9 HIS 27 HB2 -0.00 0.12 0.14 -0.04 3.26 3.49 1hf9A9 HIS 27 HB3 -0.00 -0.02 0.03 -0.04 3.20 3.17 1hf9A9 HIS 27 HD2 0.00 0.04 -0.04 -0.04 6.97 6.92 1hf9A9 HIS 27 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 1hf9A9 LYS 28 H 0.06 0.33 -0.55 -0.55 8.42 7.71 1hf9A9 LYS 28 HA 0.04 0.05 0.60 -0.75 4.32 4.26 1hf9A9 LYS 28 HB2 0.03 0.28 0.19 -0.04 1.87 2.33 1hf9A9 LYS 28 HB3 0.02 0.08 0.13 -0.04 1.79 1.98 1hf9A9 LYS 28 HG2 0.02 -0.06 0.10 -0.04 1.46 1.48 1hf9A9 LYS 28 HG3 0.02 -0.00 0.02 -0.04 1.46 1.45 1hf9A9 LYS 28 HD2 0.01 0.00 -0.18 -0.04 1.69 1.48 1hf9A9 LYS 28 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1hf9A9 LYS 28 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1hf9A9 LYS 28 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1hf9A9 GLN 29 H 0.01 0.43 -0.08 -0.55 8.47 8.29 1hf9A9 GLN 29 HA 0.01 0.08 0.54 -0.75 4.36 4.23 1hf9A9 GLN 29 HB2 -0.00 0.07 0.15 -0.04 2.15 2.33 1hf9A9 GLN 29 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 1hf9A9 GLN 29 HG2 -0.00 -0.05 0.09 -0.04 2.40 2.39 1hf9A9 GLN 29 HG3 -0.00 0.00 0.06 -0.04 2.39 2.40 1hf9A9 GLN 29 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 1hf9A9 GLN 29 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 1hf9A9 SER 30 H 0.01 0.33 -0.26 -0.55 8.46 7.99 1hf9A9 SER 30 HA 0.00 0.10 0.57 -0.75 4.49 4.41 1hf9A9 SER 30 HB2 -0.04 0.14 0.14 -0.04 3.95 4.15 1hf9A9 SER 30 HB3 0.04 0.05 0.09 -0.04 3.93 4.07 1hf9A9 ILE 31 H 0.05 0.44 -0.15 -0.55 8.25 8.03 1hf9A9 ILE 31 HA 0.03 0.07 0.54 -0.75 4.18 4.06 1hf9A9 ILE 31 HB 0.05 0.03 0.16 -0.04 1.89 2.09 1hf9A9 ILE 31 HG12 0.01 0.01 0.02 -0.04 1.49 1.49 1hf9A9 ILE 31 HG13 0.02 -0.03 -0.05 -0.04 1.21 1.11 1hf9A9 ILE 31 HG23 0.04 -0.02 0.13 -0.04 0.93 1.04 1hf9A9 ILE 31 HD13 0.02 -0.01 0.07 -0.04 0.88 0.91 1hf9A9 LYS 32 H 0.02 0.30 -0.38 -0.55 8.42 7.81 1hf9A9 LYS 32 HA 0.01 0.09 0.61 -0.75 4.32 4.27 1hf9A9 LYS 32 HB2 0.01 0.04 0.14 -0.04 1.87 2.01 1hf9A9 LYS 32 HB3 0.01 0.06 0.19 -0.04 1.79 2.01 1hf9A9 LYS 32 HG2 0.01 -0.00 -0.07 -0.04 1.46 1.35 1hf9A9 LYS 32 HG3 0.01 -0.06 0.04 -0.04 1.46 1.40 1hf9A9 LYS 32 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1hf9A9 LYS 32 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 1hf9A9 LYS 32 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1hf9A9 LYS 32 HE3 0.01 -0.00 0.05 -0.04 2.99 3.00 1hf9A9 LYS 33 H 0.01 0.29 -0.33 -0.55 8.42 7.84 1hf9A9 LYS 33 HA 0.00 0.07 0.54 -0.75 4.32 4.18 1hf9A9 LYS 33 HB2 0.00 0.05 0.17 -0.04 1.87 2.05 1hf9A9 LYS 33 HB3 0.00 0.07 0.22 -0.04 1.79 2.04 1hf9A9 LYS 33 HG2 0.00 -0.02 -0.17 -0.04 1.46 1.23 1hf9A9 LYS 33 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 1hf9A9 LYS 33 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1hf9A9 LYS 33 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1hf9A9 LYS 33 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1hf9A9 LYS 33 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1hf9A9 LEU 34 H 0.01 0.34 -0.28 -0.55 8.37 7.89 1hf9A9 LEU 34 HA 0.01 0.08 0.51 -0.75 4.35 4.19 1hf9A9 LEU 34 HB2 0.01 0.34 0.24 -0.04 1.64 2.19 1hf9A9 LEU 34 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 1hf9A9 LEU 34 HG 0.01 -0.02 0.04 -0.04 1.64 1.63 1hf9A9 LEU 34 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.90 1hf9A9 LEU 34 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 1hf9A9 LYS 35 H 0.01 0.33 -0.27 -0.55 8.42 7.93 1hf9A9 LYS 35 HA 0.01 0.06 0.46 -0.75 4.32 4.09 1hf9A9 LYS 35 HB2 0.01 0.33 0.25 -0.04 1.87 2.42 1hf9A9 LYS 35 HB3 0.00 0.02 -0.02 -0.04 1.79 1.76 1hf9A9 LYS 35 HG2 0.00 -0.03 0.08 -0.04 1.46 1.48 1hf9A9 LYS 35 HG3 0.01 0.01 0.06 -0.04 1.46 1.49 1hf9A9 LYS 35 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1hf9A9 LYS 35 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1hf9A9 LYS 35 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1hf9A9 LYS 35 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1hf9A9 GLN 36 H 0.00 0.32 -0.38 -0.55 8.47 7.87 1hf9A9 GLN 36 HA 0.00 0.07 0.47 -0.75 4.36 4.15 1hf9A9 GLN 36 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 1hf9A9 GLN 36 HB3 0.00 0.06 0.13 -0.04 2.02 2.18 1hf9A9 GLN 36 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 1hf9A9 GLN 36 HG3 0.00 -0.03 0.01 -0.04 2.39 2.33 1hf9A9 GLN 36 HE21 0.00 0.07 -0.59 -0.04 6.97 6.41 1hf9A9 GLN 36 HE22 0.00 -0.06 -0.08 -0.04 7.69 7.52 1hf9A9 SER 37 H 0.00 0.25 -0.50 -0.55 8.46 7.67 1hf9A9 SER 37 HA 0.00 -0.01 0.44 -0.75 4.49 4.17 1hf9A9 SER 37 HB2 0.00 0.14 0.23 -0.04 3.95 4.28 1hf9A9 SER 37 HB3 0.00 -0.05 0.02 -0.04 3.93 3.85 1hf9A9 GLU 38 H 0.00 0.28 -0.45 -0.55 8.60 7.88 1hf9A9 GLU 38 HA 0.00 0.01 0.38 -0.75 4.29 3.93 1hf9A9 GLU 38 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 1hf9A9 GLU 38 HB3 0.00 0.09 0.02 -0.04 1.99 2.06 1hf9A9 GLU 38 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 1hf9A9 GLU 38 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 1hf9A9 ASP 39 H 0.00 0.22 -0.50 -0.55 8.40 7.58 1hf9A9 ASP 39 HA 0.00 -0.00 0.45 -0.75 4.63 4.33 1hf9A9 ASP 39 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 1hf9A9 ASP 39 HB3 0.00 0.16 -0.12 -0.04 2.70 2.70 1hf9A9 ASP 40 H 0.00 0.16 -0.49 -0.55 8.40 7.52 1hf9A9 ASP 40 HA 0.00 -0.07 0.38 -0.75 4.63 4.18 1hf9A9 ASP 40 HB2 0.00 0.08 -0.49 -0.04 2.71 2.26 1hf9A9 ASP 40 HB3 0.00 -0.03 0.22 -0.04 2.70 2.84 1hf9A9 ASP 41 H 0.00 0.03 0.03 -0.55 8.40 7.92 1hf9A9 ASP 41 HA 0.00 0.00 0.18 -0.75 4.63 4.06 1hf9A9 ASP 41 HB2 0.00 -0.04 -0.24 -0.04 2.71 2.39 1hf9A9 ASP 41 HB3 0.00 0.13 0.06 -0.04 2.70 2.85