============================================================================= 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 -26.307 -8.149 1.120 -99.200 -91.000 HIS 6 0.900 -23.469 -4.292 -2.123 -99.200 -91.000 HIS 12 0.900 -11.992 -6.841 2.674 -99.200 -91.000 HIS 13 0.900 -14.189 -4.066 -0.319 -99.200 -91.000 HIS 27 0.900 8.762 -3.421 1.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hf9A31 ALA 1 HA -0.01 -0.05 0.18 -0.75 4.34 3.71 1hf9A31 ALA 1 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 1hf9A31 LEU 2 H -0.02 0.13 0.09 -0.55 8.37 8.02 1hf9A31 LEU 2 HA -0.03 0.21 0.96 -0.75 4.35 4.74 1hf9A31 LEU 2 HB2 -0.02 0.01 0.03 -0.04 1.64 1.62 1hf9A31 LEU 2 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.52 1hf9A31 LEU 2 HG -0.03 0.00 -0.03 -0.04 1.64 1.54 1hf9A31 LEU 2 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 1hf9A31 LEU 2 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1hf9A31 LYS 3 H -0.06 0.26 0.12 -0.55 8.42 8.18 1hf9A31 LYS 3 HA -0.28 0.08 0.81 -0.75 4.32 4.17 1hf9A31 LYS 3 HB2 -0.06 0.11 0.15 -0.04 1.87 2.02 1hf9A31 LYS 3 HB3 -0.08 -0.10 0.03 -0.04 1.79 1.59 1hf9A31 LYS 3 HG2 -0.18 0.04 -0.01 -0.04 1.46 1.27 1hf9A31 LYS 3 HG3 -0.34 -0.07 0.03 -0.04 1.46 1.04 1hf9A31 LYS 3 HD2 -0.08 -0.05 -0.32 -0.04 1.69 1.19 1hf9A31 LYS 3 HD3 -0.07 0.07 -0.07 -0.04 1.68 1.56 1hf9A31 LYS 3 HE2 -0.05 0.07 -0.09 -0.04 2.99 2.88 1hf9A31 LYS 3 HE3 -0.12 -0.03 -0.04 -0.04 2.99 2.76 1hf9A31 LYS 4 H -0.40 0.16 0.23 -0.55 8.42 7.85 1hf9A31 LYS 4 HA -0.07 0.27 0.95 -0.75 4.32 4.72 1hf9A31 LYS 4 HB2 -0.06 0.08 0.02 -0.04 1.87 1.87 1hf9A31 LYS 4 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 1hf9A31 LYS 4 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 1hf9A31 LYS 4 HG3 -0.03 0.05 -0.03 -0.04 1.46 1.41 1hf9A31 LYS 4 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1hf9A31 LYS 4 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1hf9A31 LYS 4 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1hf9A31 LYS 4 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1hf9A31 HIS 5 H -0.41 0.14 0.21 -0.55 8.41 7.81 1hf9A31 HIS 5 HA 0.03 0.13 0.43 -0.75 4.63 4.46 1hf9A31 HIS 5 HB2 0.05 0.07 0.06 -0.04 3.26 3.40 1hf9A31 HIS 5 HB3 0.02 0.08 0.15 -0.04 3.20 3.40 1hf9A31 HIS 5 HD2 0.09 0.05 -0.12 -0.04 6.97 6.94 1hf9A31 HIS 5 HE1 -0.04 0.10 0.07 -0.04 7.75 7.84 1hf9A31 HIS 6 H -0.23 0.01 -0.40 -0.55 8.41 7.24 1hf9A31 HIS 6 HA 0.08 0.13 0.45 -0.75 4.63 4.53 1hf9A31 HIS 6 HB2 -0.13 -0.08 0.00 -0.04 3.26 3.01 1hf9A31 HIS 6 HB3 -0.02 0.10 -0.13 -0.04 3.20 3.11 1hf9A31 HIS 6 HD2 0.02 0.04 -0.03 -0.04 6.97 6.96 1hf9A31 HIS 6 HE1 0.09 0.03 -0.02 -0.04 7.75 7.81 1hf9A31 GLU 7 H 0.02 0.15 -0.32 -0.55 8.60 7.90 1hf9A31 GLU 7 HA 0.00 0.07 0.40 -0.75 4.29 4.00 1hf9A31 GLU 7 HB2 -0.01 0.13 0.13 -0.04 2.09 2.30 1hf9A31 GLU 7 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 1hf9A31 GLU 7 HG2 0.01 -0.12 0.00 -0.04 2.34 2.20 1hf9A31 GLU 7 HG3 -0.01 0.17 0.13 -0.04 2.34 2.58 1hf9A31 ASN 8 H 0.01 0.30 -0.38 -0.55 8.53 7.92 1hf9A31 ASN 8 HA -0.01 0.09 0.47 -0.75 4.76 4.55 1hf9A31 ASN 8 HB2 0.02 0.05 0.10 -0.04 2.88 3.02 1hf9A31 ASN 8 HB3 0.02 0.08 0.09 -0.04 2.79 2.94 1hf9A31 ASN 8 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 1hf9A31 ASN 8 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1hf9A31 GLU 9 H -0.00 0.43 -0.11 -0.55 8.60 8.37 1hf9A31 GLU 9 HA -0.14 0.05 0.43 -0.75 4.29 3.88 1hf9A31 GLU 9 HB2 0.02 0.14 0.23 -0.04 2.09 2.43 1hf9A31 GLU 9 HB3 -0.07 0.04 0.04 -0.04 1.99 1.96 1hf9A31 GLU 9 HG2 0.11 -0.00 0.01 -0.04 2.34 2.42 1hf9A31 GLU 9 HG3 -0.03 -0.02 0.08 -0.04 2.34 2.33 1hf9A31 ILE 10 H -0.11 0.49 -0.20 -0.55 8.25 7.89 1hf9A31 ILE 10 HA -0.11 0.04 0.47 -0.75 4.18 3.83 1hf9A31 ILE 10 HB 0.03 -0.03 0.09 -0.04 1.89 1.94 1hf9A31 ILE 10 HG12 -0.03 0.04 0.17 -0.04 1.49 1.63 1hf9A31 ILE 10 HG13 -0.02 0.03 -0.20 -0.04 1.21 0.97 1hf9A31 ILE 10 HG23 -0.01 0.08 0.04 -0.04 0.93 1.00 1hf9A31 ILE 10 HD13 -0.00 -0.03 -0.02 -0.04 0.88 0.79 1hf9A31 SER 11 H -0.08 0.27 -0.61 -0.55 8.46 7.49 1hf9A31 SER 11 HA -0.02 0.02 0.48 -0.75 4.49 4.22 1hf9A31 SER 11 HB2 -0.02 0.19 0.26 -0.04 3.95 4.34 1hf9A31 SER 11 HB3 -0.01 0.09 0.15 -0.04 3.93 4.12 1hf9A31 HIS 12 H -0.05 0.45 -0.16 -0.55 8.41 8.11 1hf9A31 HIS 12 HA -0.04 0.05 0.50 -0.75 4.63 4.39 1hf9A31 HIS 12 HB2 -0.05 -0.02 0.09 -0.04 3.26 3.25 1hf9A31 HIS 12 HB3 -0.16 0.13 0.19 -0.04 3.20 3.31 1hf9A31 HIS 12 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.92 1hf9A31 HIS 12 HE1 0.17 -0.01 -0.05 -0.04 7.75 7.82 1hf9A31 HIS 13 H -0.29 0.34 -0.24 -0.55 8.41 7.68 1hf9A31 HIS 13 HA -0.33 0.05 0.44 -0.75 4.63 4.03 1hf9A31 HIS 13 HB2 -0.04 0.11 0.13 -0.04 3.26 3.42 1hf9A31 HIS 13 HB3 -0.07 -0.03 0.07 -0.04 3.20 3.13 1hf9A31 HIS 13 HD2 -0.02 -0.05 -0.07 -0.04 6.97 6.78 1hf9A31 HIS 13 HE1 0.20 -0.03 -0.02 -0.04 7.75 7.86 1hf9A31 ALA 14 H -0.02 0.45 -0.34 -0.55 8.40 7.94 1hf9A31 ALA 14 HA -0.00 0.05 0.54 -0.75 4.34 4.17 1hf9A31 ALA 14 HB3 -0.01 0.05 0.14 -0.04 1.41 1.55 1hf9A31 LYS 15 H -0.03 0.50 -0.01 -0.55 8.42 8.32 1hf9A31 LYS 15 HA -0.01 0.02 0.44 -0.75 4.32 4.01 1hf9A31 LYS 15 HB2 -0.01 0.14 0.19 -0.04 1.87 2.15 1hf9A31 LYS 15 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.79 1hf9A31 LYS 15 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.44 1hf9A31 LYS 15 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 1hf9A31 LYS 15 HD2 0.01 0.01 0.03 -0.04 1.69 1.71 1hf9A31 LYS 15 HD3 0.00 -0.04 0.08 -0.04 1.68 1.68 1hf9A31 LYS 15 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1hf9A31 LYS 15 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1hf9A31 GLU 16 H -0.10 0.17 -0.89 -0.55 8.60 7.24 1hf9A31 GLU 16 HA -0.06 0.07 0.60 -0.75 4.29 4.15 1hf9A31 GLU 16 HB2 -0.38 0.24 0.12 -0.04 2.09 2.02 1hf9A31 GLU 16 HB3 -0.14 0.10 0.14 -0.04 1.99 2.05 1hf9A31 GLU 16 HG2 -0.12 -0.02 -0.01 -0.04 2.34 2.16 1hf9A31 GLU 16 HG3 -0.06 -0.03 -0.08 -0.04 2.34 2.14 1hf9A31 ILE 17 H -0.04 0.49 -0.00 -0.55 8.25 8.15 1hf9A31 ILE 17 HA -0.03 0.07 0.57 -0.75 4.18 4.03 1hf9A31 ILE 17 HB -0.02 -0.04 0.12 -0.04 1.89 1.91 1hf9A31 ILE 17 HG12 -0.01 -0.03 0.10 -0.04 1.49 1.51 1hf9A31 ILE 17 HG13 -0.01 0.17 0.24 -0.04 1.21 1.57 1hf9A31 ILE 17 HG23 -0.03 -0.02 0.13 -0.04 0.93 0.97 1hf9A31 ILE 17 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.60 1hf9A31 GLU 18 H -0.02 0.50 -0.06 -0.55 8.60 8.47 1hf9A31 GLU 18 HA -0.01 0.08 0.53 -0.75 4.29 4.14 1hf9A31 GLU 18 HB2 -0.01 0.15 0.14 -0.04 2.09 2.32 1hf9A31 GLU 18 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.96 1hf9A31 GLU 18 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 1hf9A31 GLU 18 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.34 1hf9A31 ARG 19 H -0.01 0.30 -0.36 -0.55 8.46 7.83 1hf9A31 ARG 19 HA 0.00 0.04 0.49 -0.75 4.34 4.11 1hf9A31 ARG 19 HB2 -0.01 0.16 0.28 -0.04 1.90 2.29 1hf9A31 ARG 19 HB3 0.00 -0.07 0.04 -0.04 1.80 1.74 1hf9A31 ARG 19 HG2 -0.00 -0.12 0.08 -0.04 1.67 1.59 1hf9A31 ARG 19 HG3 0.00 0.08 0.12 -0.04 1.67 1.84 1hf9A31 ARG 19 HD2 0.01 -0.05 0.06 -0.04 3.22 3.20 1hf9A31 ARG 19 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1hf9A31 LEU 20 H -0.01 0.36 -0.37 -0.55 8.37 7.80 1hf9A31 LEU 20 HA 0.00 0.05 0.48 -0.75 4.35 4.13 1hf9A31 LEU 20 HB2 -0.01 0.10 0.19 -0.04 1.64 1.88 1hf9A31 LEU 20 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 1hf9A31 LEU 20 HG -0.01 0.08 0.13 -0.04 1.64 1.80 1hf9A31 LEU 20 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 1hf9A31 LEU 20 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 1hf9A31 GLN 21 H -0.00 0.37 -0.27 -0.55 8.47 8.02 1hf9A31 GLN 21 HA 0.00 0.04 0.44 -0.75 4.36 4.08 1hf9A31 GLN 21 HB2 -0.00 0.15 0.24 -0.04 2.15 2.50 1hf9A31 GLN 21 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 1hf9A31 GLN 21 HG2 -0.00 -0.02 0.07 -0.04 2.40 2.41 1hf9A31 GLN 21 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 1hf9A31 GLN 21 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.93 1hf9A31 GLN 21 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1hf9A31 LYS 22 H 0.00 0.45 -0.20 -0.55 8.42 8.12 1hf9A31 LYS 22 HA 0.01 0.03 0.43 -0.75 4.32 4.03 1hf9A31 LYS 22 HB2 0.01 -0.04 0.06 -0.04 1.87 1.85 1hf9A31 LYS 22 HB3 0.00 0.03 0.13 -0.04 1.79 1.91 1hf9A31 LYS 22 HG2 0.00 0.04 0.26 -0.04 1.46 1.72 1hf9A31 LYS 22 HG3 0.01 0.07 0.03 -0.04 1.46 1.53 1hf9A31 LYS 22 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 1hf9A31 LYS 22 HD3 0.00 -0.04 0.05 -0.04 1.68 1.65 1hf9A31 LYS 22 HE2 0.01 0.00 0.04 -0.04 2.99 3.01 1hf9A31 LYS 22 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1hf9A31 GLU 23 H 0.01 0.36 -0.40 -0.55 8.60 8.03 1hf9A31 GLU 23 HA 0.03 0.02 0.47 -0.75 4.29 4.05 1hf9A31 GLU 23 HB2 0.02 0.20 0.20 -0.04 2.09 2.47 1hf9A31 GLU 23 HB3 0.03 0.08 0.08 -0.04 1.99 2.14 1hf9A31 GLU 23 HG2 0.07 -0.04 0.02 -0.04 2.34 2.35 1hf9A31 GLU 23 HG3 0.04 -0.03 0.08 -0.04 2.34 2.38 1hf9A31 ILE 24 H 0.02 0.48 -0.19 -0.55 8.25 8.01 1hf9A31 ILE 24 HA 0.05 0.03 0.45 -0.75 4.18 3.95 1hf9A31 ILE 24 HB 0.00 -0.05 0.09 -0.04 1.89 1.90 1hf9A31 ILE 24 HG12 0.00 -0.05 0.06 -0.04 1.49 1.47 1hf9A31 ILE 24 HG13 0.01 0.17 0.12 -0.04 1.21 1.47 1hf9A31 ILE 24 HG23 0.00 -0.02 0.12 -0.04 0.93 0.99 1hf9A31 ILE 24 HD13 0.01 -0.03 -0.21 -0.04 0.88 0.61 1hf9A31 GLU 25 H 0.02 0.45 -0.21 -0.55 8.60 8.32 1hf9A31 GLU 25 HA 0.02 0.03 0.41 -0.75 4.29 4.00 1hf9A31 GLU 25 HB2 0.01 0.07 0.14 -0.04 2.09 2.26 1hf9A31 GLU 25 HB3 0.01 0.14 0.12 -0.04 1.99 2.23 1hf9A31 GLU 25 HG2 0.01 -0.06 -0.00 -0.04 2.34 2.24 1hf9A31 GLU 25 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 1hf9A31 ARG 26 H 0.03 0.45 -0.24 -0.55 8.46 8.14 1hf9A31 ARG 26 HA -0.00 0.02 0.43 -0.75 4.34 4.03 1hf9A31 ARG 26 HB2 0.01 0.05 0.16 -0.04 1.90 2.08 1hf9A31 ARG 26 HB3 0.02 0.20 0.19 -0.04 1.80 2.17 1hf9A31 ARG 26 HG2 -0.07 -0.01 -0.12 -0.04 1.67 1.43 1hf9A31 ARG 26 HG3 -0.03 -0.05 0.08 -0.04 1.67 1.63 1hf9A31 ARG 26 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.17 1hf9A31 ARG 26 HD3 -0.00 0.03 0.03 -0.04 3.22 3.24 1hf9A31 HIS 27 H 0.12 0.47 -0.22 -0.55 8.41 8.23 1hf9A31 HIS 27 HA -0.00 0.01 0.50 -0.75 4.63 4.38 1hf9A31 HIS 27 HB2 -0.00 0.14 0.20 -0.04 3.26 3.56 1hf9A31 HIS 27 HB3 -0.00 0.01 0.00 -0.04 3.20 3.17 1hf9A31 HIS 27 HD2 0.00 0.04 0.02 -0.04 6.97 6.99 1hf9A31 HIS 27 HE1 0.00 -0.00 0.02 -0.04 7.75 7.72 1hf9A31 LYS 28 H 0.07 0.34 -0.47 -0.55 8.42 7.81 1hf9A31 LYS 28 HA 0.05 0.02 0.51 -0.75 4.32 4.14 1hf9A31 LYS 28 HB2 0.03 0.08 0.13 -0.04 1.87 2.08 1hf9A31 LYS 28 HB3 0.02 0.14 0.14 -0.04 1.79 2.06 1hf9A31 LYS 28 HG2 0.02 -0.06 0.10 -0.04 1.46 1.48 1hf9A31 LYS 28 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 1hf9A31 LYS 28 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1hf9A31 LYS 28 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1hf9A31 LYS 28 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1hf9A31 LYS 28 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1hf9A31 GLN 29 H 0.01 0.42 -0.25 -0.55 8.47 8.11 1hf9A31 GLN 29 HA 0.00 0.08 0.55 -0.75 4.36 4.24 1hf9A31 GLN 29 HB2 -0.00 0.02 0.11 -0.04 2.15 2.24 1hf9A31 GLN 29 HB3 -0.01 0.15 0.20 -0.04 2.02 2.31 1hf9A31 GLN 29 HG2 -0.01 -0.04 -0.13 -0.04 2.40 2.17 1hf9A31 GLN 29 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.36 1hf9A31 GLN 29 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1hf9A31 GLN 29 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1hf9A31 SER 30 H -0.03 0.42 -0.03 -0.55 8.46 8.27 1hf9A31 SER 30 HA -0.02 0.07 0.47 -0.75 4.49 4.25 1hf9A31 SER 30 HB2 -0.12 0.09 0.20 -0.04 3.95 4.08 1hf9A31 SER 30 HB3 -0.06 0.00 -0.00 -0.04 3.93 3.82 1hf9A31 ILE 31 H 0.03 0.48 -0.18 -0.55 8.25 8.03 1hf9A31 ILE 31 HA 0.03 0.05 0.50 -0.75 4.18 4.01 1hf9A31 ILE 31 HB 0.08 0.02 0.13 -0.04 1.89 2.08 1hf9A31 ILE 31 HG12 0.03 0.01 -0.02 -0.04 1.49 1.47 1hf9A31 ILE 31 HG13 0.02 -0.02 -0.19 -0.04 1.21 0.98 1hf9A31 ILE 31 HG23 0.05 -0.02 0.08 -0.04 0.93 1.00 1hf9A31 ILE 31 HD13 0.03 -0.01 0.04 -0.04 0.88 0.90 1hf9A31 LYS 32 H 0.01 0.36 -0.35 -0.55 8.42 7.89 1hf9A31 LYS 32 HA 0.01 0.04 0.51 -0.75 4.32 4.12 1hf9A31 LYS 32 HB2 0.01 0.17 0.20 -0.04 1.87 2.22 1hf9A31 LYS 32 HB3 0.01 0.06 0.13 -0.04 1.79 1.94 1hf9A31 LYS 32 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1hf9A31 LYS 32 HG3 0.01 -0.04 0.10 -0.04 1.46 1.49 1hf9A31 LYS 32 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1hf9A31 LYS 32 HD3 0.01 0.04 0.03 -0.04 1.68 1.71 1hf9A31 LYS 32 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1hf9A31 LYS 32 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1hf9A31 LYS 33 H 0.00 0.27 -0.51 -0.55 8.42 7.63 1hf9A31 LYS 33 HA -0.00 0.10 0.61 -0.75 4.32 4.27 1hf9A31 LYS 33 HB2 -0.01 0.11 0.13 -0.04 1.87 2.06 1hf9A31 LYS 33 HB3 -0.01 0.10 0.18 -0.04 1.79 2.02 1hf9A31 LYS 33 HG2 -0.00 -0.02 -0.14 -0.04 1.46 1.26 1hf9A31 LYS 33 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.46 1hf9A31 LYS 33 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 1hf9A31 LYS 33 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1hf9A31 LYS 33 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1hf9A31 LYS 33 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1hf9A31 LEU 34 H 0.00 0.41 -0.06 -0.55 8.37 8.18 1hf9A31 LEU 34 HA 0.00 0.10 0.59 -0.75 4.35 4.29 1hf9A31 LEU 34 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 1hf9A31 LEU 34 HB3 0.00 -0.02 0.09 -0.04 1.64 1.67 1hf9A31 LEU 34 HG -0.00 0.01 0.06 -0.04 1.64 1.67 1hf9A31 LEU 34 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1hf9A31 LEU 34 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1hf9A31 LYS 35 H 0.01 0.28 -0.28 -0.55 8.42 7.87 1hf9A31 LYS 35 HA 0.00 0.12 0.63 -0.75 4.32 4.31 1hf9A31 LYS 35 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 1hf9A31 LYS 35 HB3 0.01 0.09 0.13 -0.04 1.79 1.98 1hf9A31 LYS 35 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1hf9A31 LYS 35 HG3 0.01 -0.02 0.12 -0.04 1.46 1.53 1hf9A31 LYS 35 HD2 0.00 0.05 -0.22 -0.04 1.69 1.49 1hf9A31 LYS 35 HD3 0.00 -0.04 -0.20 -0.04 1.68 1.40 1hf9A31 LYS 35 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1hf9A31 LYS 35 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1hf9A31 GLN 36 H 0.00 0.22 -0.34 -0.55 8.47 7.81 1hf9A31 GLN 36 HA 0.00 0.11 0.56 -0.75 4.36 4.28 1hf9A31 GLN 36 HB2 0.00 0.17 0.26 -0.04 2.15 2.55 1hf9A31 GLN 36 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 1hf9A31 GLN 36 HG2 0.00 -0.07 0.03 -0.04 2.40 2.31 1hf9A31 GLN 36 HG3 0.00 0.17 0.14 -0.04 2.39 2.65 1hf9A31 GLN 36 HE21 0.00 -0.00 0.02 -0.04 6.97 6.95 1hf9A31 GLN 36 HE22 0.00 -0.04 0.00 -0.04 7.69 7.62 1hf9A31 SER 37 H 0.00 0.27 -0.30 -0.55 8.46 7.88 1hf9A31 SER 37 HA 0.00 0.08 0.50 -0.75 4.49 4.32 1hf9A31 SER 37 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 1hf9A31 SER 37 HB3 0.00 0.11 0.18 -0.04 3.93 4.18 1hf9A31 GLU 38 H 0.00 0.15 -0.53 -0.55 8.60 7.68 1hf9A31 GLU 38 HA 0.00 0.05 0.46 -0.75 4.29 4.05 1hf9A31 GLU 38 HB2 0.00 0.12 0.17 -0.04 2.09 2.34 1hf9A31 GLU 38 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.90 1hf9A31 GLU 38 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 1hf9A31 GLU 38 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1hf9A31 ASP 39 H 0.00 0.15 -0.49 -0.55 8.40 7.52 1hf9A31 ASP 39 HA 0.00 0.02 0.52 -0.75 4.63 4.41 1hf9A31 ASP 39 HB2 0.00 0.02 0.13 -0.04 2.71 2.83 1hf9A31 ASP 39 HB3 0.00 0.18 0.05 -0.04 2.70 2.88 1hf9A31 ASP 40 H 0.00 0.08 -0.47 -0.55 8.40 7.46 1hf9A31 ASP 40 HA 0.00 -0.01 0.31 -0.75 4.63 4.17 1hf9A31 ASP 40 HB2 0.00 0.16 -0.54 -0.04 2.71 2.29 1hf9A31 ASP 40 HB3 0.00 -0.09 0.02 -0.04 2.70 2.59 1hf9A31 ASP 41 H 0.00 0.02 0.05 -0.55 8.40 7.91 1hf9A31 ASP 41 HA 0.00 -0.00 0.20 -0.75 4.63 4.07 1hf9A31 ASP 41 HB2 0.00 0.23 -0.05 -0.04 2.71 2.85 1hf9A31 ASP 41 HB3 0.00 -0.04 0.06 -0.04 2.70 2.67