============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 34 0.840 -4.123 12.781 11.735 -99.200 -91.000 HIS 38 0.900 -0.821 13.682 9.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhmB1 ALA 7 HA -0.00 0.06 0.19 -0.75 4.34 3.84 1xhmB1 ALA 7 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1xhmB1 SER 8 H -0.00 0.20 0.09 -0.55 8.46 8.20 1xhmB1 SER 8 HA -0.00 0.16 0.69 -0.75 4.49 4.58 1xhmB1 SER 8 HB2 -0.00 -0.03 0.22 -0.04 3.95 4.10 1xhmB1 SER 8 HB3 -0.00 0.07 0.11 -0.04 3.93 4.06 1xhmB1 ILE 9 H -0.00 0.34 -0.73 -0.55 8.25 7.31 1xhmB1 ILE 9 HA -0.00 0.04 0.41 -0.75 4.18 3.88 1xhmB1 ILE 9 HB -0.00 0.13 -0.04 -0.04 1.89 1.94 1xhmB1 ILE 9 HG12 -0.00 -0.02 0.00 -0.04 1.49 1.43 1xhmB1 ILE 9 HG13 -0.00 -0.03 -0.02 -0.04 1.21 1.12 1xhmB1 ILE 9 HG23 -0.00 -0.00 -0.01 -0.04 0.93 0.88 1xhmB1 ILE 9 HD13 -0.00 0.03 -0.00 -0.04 0.88 0.87 1xhmB1 ALA 10 H -0.00 0.21 -0.47 -0.55 8.40 7.59 1xhmB1 ALA 10 HA -0.00 0.10 0.35 -0.75 4.34 4.03 1xhmB1 ALA 10 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1xhmB1 GLN 11 H -0.00 0.35 -0.18 -0.55 8.47 8.09 1xhmB1 GLN 11 HA -0.00 0.14 0.75 -0.75 4.36 4.50 1xhmB1 GLN 11 HB2 -0.00 0.02 0.06 -0.04 2.15 2.18 1xhmB1 GLN 11 HB3 -0.00 0.09 0.07 -0.04 2.02 2.14 1xhmB1 GLN 11 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.32 1xhmB1 GLN 11 HG3 -0.00 -0.02 0.10 -0.04 2.39 2.43 1xhmB1 GLN 11 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 1xhmB1 GLN 11 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 1xhmB1 ALA 12 H -0.00 0.17 -0.21 -0.55 8.40 7.81 1xhmB1 ALA 12 HA -0.00 0.07 0.49 -0.75 4.34 4.14 1xhmB1 ALA 12 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 1xhmB1 ARG 13 H -0.00 0.54 -0.18 -0.55 8.46 8.27 1xhmB1 ARG 13 HA -0.00 0.07 0.55 -0.75 4.34 4.20 1xhmB1 ARG 13 HB2 -0.00 -0.02 0.02 -0.04 1.90 1.86 1xhmB1 ARG 13 HB3 -0.00 0.01 0.06 -0.04 1.80 1.83 1xhmB1 ARG 13 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.58 1xhmB1 ARG 13 HG3 -0.00 0.05 0.08 -0.04 1.67 1.76 1xhmB1 ARG 13 HD2 -0.00 0.09 0.05 -0.04 3.22 3.32 1xhmB1 ARG 13 HD3 -0.00 -0.03 -0.40 -0.04 3.22 2.75 1xhmB1 LYS 14 H -0.00 0.19 -0.28 -0.55 8.42 7.77 1xhmB1 LYS 14 HA -0.00 0.06 0.41 -0.75 4.32 4.03 1xhmB1 LYS 14 HB2 -0.00 -0.02 0.25 -0.04 1.87 2.06 1xhmB1 LYS 14 HB3 -0.00 -0.00 -0.00 -0.04 1.79 1.74 1xhmB1 LYS 14 HG2 -0.00 0.16 0.16 -0.04 1.46 1.74 1xhmB1 LYS 14 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.45 1xhmB1 LYS 14 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1xhmB1 LYS 14 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 1xhmB1 LYS 14 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1xhmB1 LYS 14 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1xhmB1 LEU 15 H -0.00 0.60 -0.19 -0.55 8.37 8.23 1xhmB1 LEU 15 HA -0.00 0.03 0.36 -0.75 4.35 3.99 1xhmB1 LEU 15 HB2 -0.00 0.09 0.16 -0.04 1.64 1.84 1xhmB1 LEU 15 HB3 -0.00 0.07 0.17 -0.04 1.64 1.83 1xhmB1 LEU 15 HG -0.00 -0.02 -0.21 -0.04 1.64 1.37 1xhmB1 LEU 15 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 1xhmB1 LEU 15 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1xhmB1 VAL 16 H -0.00 0.41 -0.13 -0.55 8.24 7.96 1xhmB1 VAL 16 HA -0.00 0.02 0.41 -0.75 4.13 3.80 1xhmB1 VAL 16 HB -0.00 0.07 0.15 -0.04 2.12 2.29 1xhmB1 VAL 16 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 1xhmB1 VAL 16 HG23 -0.00 0.04 0.09 -0.04 0.95 1.05 1xhmB1 GLU 17 H -0.00 0.61 -0.13 -0.55 8.60 8.54 1xhmB1 GLU 17 HA -0.00 -0.01 0.39 -0.75 4.29 3.92 1xhmB1 GLU 17 HB2 -0.00 0.03 0.14 -0.04 2.09 2.23 1xhmB1 GLU 17 HB3 -0.00 0.09 0.15 -0.04 1.99 2.19 1xhmB1 GLU 17 HG2 -0.00 -0.00 -0.11 -0.04 2.34 2.19 1xhmB1 GLU 17 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.33 1xhmB1 GLN 18 H -0.00 0.50 -0.37 -0.55 8.47 8.05 1xhmB1 GLN 18 HA -0.00 0.04 0.58 -0.75 4.36 4.23 1xhmB1 GLN 18 HB2 -0.00 0.04 0.11 -0.04 2.15 2.25 1xhmB1 GLN 18 HB3 -0.00 0.13 0.17 -0.04 2.02 2.28 1xhmB1 GLN 18 HG2 -0.00 -0.03 -0.02 -0.04 2.40 2.31 1xhmB1 GLN 18 HG3 -0.00 -0.03 -0.12 -0.04 2.39 2.20 1xhmB1 GLN 18 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1xhmB1 GLN 18 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1xhmB1 LEU 19 H -0.00 0.63 0.10 -0.55 8.37 8.55 1xhmB1 LEU 19 HA -0.00 0.02 0.48 -0.75 4.35 4.09 1xhmB1 LEU 19 HB2 -0.00 0.04 0.19 -0.04 1.64 1.83 1xhmB1 LEU 19 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.56 1xhmB1 LEU 19 HG -0.00 0.07 0.01 -0.04 1.64 1.68 1xhmB1 LEU 19 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1xhmB1 LEU 19 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1xhmB1 LYS 20 H -0.00 0.60 -0.22 -0.55 8.42 8.25 1xhmB1 LYS 20 HA -0.00 0.03 0.54 -0.75 4.32 4.13 1xhmB1 LYS 20 HB2 -0.00 0.14 0.12 -0.04 1.87 2.09 1xhmB1 LYS 20 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.71 1xhmB1 LYS 20 HG2 -0.00 -0.06 0.00 -0.04 1.46 1.37 1xhmB1 LYS 20 HG3 -0.00 0.19 -0.02 -0.04 1.46 1.59 1xhmB1 LYS 20 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 1xhmB1 LYS 20 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1xhmB1 LYS 20 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1xhmB1 LYS 20 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1xhmB1 MET 21 H -0.00 0.26 -0.28 -0.55 8.47 7.90 1xhmB1 MET 21 HA -0.00 0.03 0.40 -0.75 4.52 4.19 1xhmB1 MET 21 HB2 -0.00 0.20 0.28 -0.04 2.15 2.59 1xhmB1 MET 21 HB3 -0.00 0.12 0.18 -0.04 2.03 2.28 1xhmB1 MET 21 HG2 -0.00 -0.00 -0.03 -0.04 2.63 2.56 1xhmB1 MET 21 HG3 -0.00 -0.03 0.09 -0.04 2.56 2.57 1xhmB1 MET 21 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1xhmB1 GLU 22 H -0.00 0.33 -0.26 -0.55 8.60 8.13 1xhmB1 GLU 22 HA -0.00 0.11 0.54 -0.75 4.29 4.19 1xhmB1 GLU 22 HB2 -0.00 0.02 0.03 -0.04 2.09 2.09 1xhmB1 GLU 22 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.90 1xhmB1 GLU 22 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.21 1xhmB1 GLU 22 HG3 -0.00 0.39 0.09 -0.04 2.34 2.77 1xhmB1 ALA 23 H -0.00 0.30 -0.28 -0.55 8.40 7.86 1xhmB1 ALA 23 HA -0.00 -0.02 0.42 -0.75 4.34 3.99 1xhmB1 ALA 23 HB3 -0.00 0.01 0.15 -0.04 1.41 1.53 1xhmB1 ASN 24 H -0.00 0.42 -0.35 -0.55 8.53 8.05 1xhmB1 ASN 24 HA -0.00 0.04 0.63 -0.75 4.76 4.68 1xhmB1 ASN 24 HB2 -0.00 -0.04 0.08 -0.04 2.88 2.87 1xhmB1 ASN 24 HB3 -0.00 0.09 0.19 -0.04 2.79 3.02 1xhmB1 ASN 24 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.90 1xhmB1 ASN 24 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 1xhmB1 ILE 25 H -0.00 0.51 0.16 -0.55 8.25 8.38 1xhmB1 ILE 25 HA -0.00 0.06 0.60 -0.75 4.18 4.08 1xhmB1 ILE 25 HB -0.00 -0.06 0.04 -0.04 1.89 1.83 1xhmB1 ILE 25 HG12 -0.00 0.28 -0.19 -0.04 1.49 1.53 1xhmB1 ILE 25 HG13 -0.00 -0.12 -0.29 -0.04 1.21 0.76 1xhmB1 ILE 25 HG23 -0.00 -0.00 -0.19 -0.04 0.93 0.69 1xhmB1 ILE 25 HD13 -0.00 -0.05 -0.06 -0.04 0.88 0.73 1xhmB1 ASP 26 H -0.00 0.14 0.15 -0.55 8.40 8.14 1xhmB1 ASP 26 HA -0.00 0.13 0.78 -0.75 4.63 4.79 1xhmB1 ASP 26 HB2 -0.00 -0.02 0.01 -0.04 2.71 2.65 1xhmB1 ASP 26 HB3 -0.00 0.01 0.04 -0.04 2.70 2.70 1xhmB1 ARG 27 H -0.00 0.20 0.15 -0.55 8.46 8.26 1xhmB1 ARG 27 HA -0.00 0.17 0.98 -0.75 4.34 4.74 1xhmB1 ARG 27 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.90 1xhmB1 ARG 27 HB3 -0.00 0.03 -0.01 -0.04 1.80 1.78 1xhmB1 ARG 27 HG2 -0.00 0.05 -0.18 -0.04 1.67 1.50 1xhmB1 ARG 27 HG3 -0.00 0.07 -0.28 -0.04 1.67 1.41 1xhmB1 ARG 27 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1xhmB1 ARG 27 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.10 1xhmB1 ILE 28 H -0.00 0.17 0.11 -0.55 8.25 7.98 1xhmB1 ILE 28 HA 0.00 0.06 0.55 -0.75 4.18 4.04 1xhmB1 ILE 28 HB -0.00 0.02 0.10 -0.04 1.89 1.97 1xhmB1 ILE 28 HG12 0.00 0.02 -0.01 -0.04 1.49 1.47 1xhmB1 ILE 28 HG13 0.00 -0.00 0.02 -0.04 1.21 1.19 1xhmB1 ILE 28 HG23 0.00 0.00 -0.16 -0.04 0.93 0.74 1xhmB1 ILE 28 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.72 1xhmB1 LYS 29 H 0.00 0.13 0.18 -0.55 8.42 8.18 1xhmB1 LYS 29 HA 0.00 0.13 0.46 -0.75 4.32 4.15 1xhmB1 LYS 29 HB2 0.00 -0.10 0.17 -0.04 1.87 1.89 1xhmB1 LYS 29 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 1xhmB1 LYS 29 HG2 0.00 0.04 0.15 -0.04 1.46 1.62 1xhmB1 LYS 29 HG3 0.00 0.03 0.09 -0.04 1.46 1.54 1xhmB1 LYS 29 HD2 0.00 0.05 0.05 -0.04 1.69 1.75 1xhmB1 LYS 29 HD3 0.00 -0.04 0.08 -0.04 1.68 1.68 1xhmB1 LYS 29 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1xhmB1 LYS 29 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1xhmB1 VAL 30 H 0.00 0.22 0.21 -0.55 8.24 8.12 1xhmB1 VAL 30 HA 0.00 0.10 0.37 -0.75 4.13 3.85 1xhmB1 VAL 30 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 1xhmB1 VAL 30 HG13 0.00 0.01 -0.07 -0.04 0.97 0.88 1xhmB1 VAL 30 HG23 -0.00 0.03 0.10 -0.04 0.95 1.04 1xhmB1 SER 31 H 0.00 0.08 -0.29 -0.55 8.46 7.70 1xhmB1 SER 31 HA 0.01 0.09 0.35 -0.75 4.49 4.18 1xhmB1 SER 31 HB2 0.01 0.07 -0.00 -0.04 3.95 3.98 1xhmB1 SER 31 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1xhmB1 LYS 32 H 0.00 0.23 -0.19 -0.55 8.42 7.92 1xhmB1 LYS 32 HA 0.01 0.07 0.47 -0.75 4.32 4.11 1xhmB1 LYS 32 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 1xhmB1 LYS 32 HB3 0.01 0.08 0.09 -0.04 1.79 1.93 1xhmB1 LYS 32 HG2 0.01 0.02 -0.14 -0.04 1.46 1.31 1xhmB1 LYS 32 HG3 0.01 -0.01 0.05 -0.04 1.46 1.48 1xhmB1 LYS 32 HD2 0.01 0.04 -0.00 -0.04 1.69 1.69 1xhmB1 LYS 32 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 1xhmB1 LYS 32 HE2 0.00 -0.09 0.05 -0.04 2.99 2.92 1xhmB1 LYS 32 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 1xhmB1 ALA 33 H 0.00 0.38 -0.18 -0.55 8.40 8.06 1xhmB1 ALA 33 HA 0.00 0.03 0.37 -0.75 4.34 3.98 1xhmB1 ALA 33 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1xhmB1 ALA 34 H 0.01 0.71 -0.07 -0.55 8.40 8.49 1xhmB1 ALA 34 HA 0.01 0.02 0.44 -0.75 4.34 4.05 1xhmB1 ALA 34 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1xhmB1 ALA 35 H 0.01 0.40 -0.32 -0.55 8.40 7.94 1xhmB1 ALA 35 HA 0.02 0.00 0.45 -0.75 4.34 4.06 1xhmB1 ALA 35 HB3 0.01 0.06 0.16 -0.04 1.41 1.60 1xhmB1 ASP 36 H 0.02 0.60 -0.04 -0.55 8.40 8.43 1xhmB1 ASP 36 HA 0.05 0.01 0.45 -0.75 4.63 4.38 1xhmB1 ASP 36 HB2 0.02 0.09 0.09 -0.04 2.71 2.87 1xhmB1 ASP 36 HB3 0.04 -0.04 0.07 -0.04 2.70 2.73 1xhmB1 LEU 37 H 0.03 0.48 -0.21 -0.55 8.37 8.11 1xhmB1 LEU 37 HA 0.04 0.04 0.48 -0.75 4.35 4.16 1xhmB1 LEU 37 HB2 0.02 0.09 0.20 -0.04 1.64 1.91 1xhmB1 LEU 37 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 1xhmB1 LEU 37 HG 0.00 0.22 0.06 -0.04 1.64 1.88 1xhmB1 LEU 37 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.83 1xhmB1 LEU 37 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 1xhmB1 MET 38 H 0.04 0.58 -0.06 -0.55 8.47 8.48 1xhmB1 MET 38 HA 0.05 0.01 0.42 -0.75 4.52 4.25 1xhmB1 MET 38 HB2 0.03 0.11 0.12 -0.04 2.15 2.37 1xhmB1 MET 38 HB3 0.03 -0.06 0.05 -0.04 2.03 2.01 1xhmB1 MET 38 HG2 0.02 -0.07 0.06 -0.04 2.63 2.61 1xhmB1 MET 38 HG3 0.02 0.43 0.17 -0.04 2.56 3.14 1xhmB1 MET 38 HE3 0.02 0.01 0.02 -0.04 2.10 2.10 1xhmB1 ALA 39 H 0.06 0.56 -0.18 -0.55 8.40 8.29 1xhmB1 ALA 39 HA 0.04 -0.02 0.39 -0.75 4.34 3.99 1xhmB1 ALA 39 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 1xhmB1 TYR 40 H 0.20 0.52 -0.23 -0.55 8.29 8.23 1xhmB1 TYR 40 HA 0.17 0.01 0.36 -0.75 4.56 4.36 1xhmB1 TYR 40 HB2 0.04 0.08 0.15 -0.04 3.06 3.28 1xhmB1 TYR 40 HB3 0.02 0.08 0.10 -0.04 2.98 3.15 1xhmB1 TYR 40 HD2 -0.00 0.00 -0.11 -0.04 7.15 7.00 1xhmB1 TYR 40 HE2 -0.18 -0.01 -0.04 -0.04 6.85 6.58 1xhmB1 CYS 41 H 0.16 0.47 -0.14 -0.55 8.50 8.44 1xhmB1 CYS 41 HA 0.12 0.01 0.37 -0.75 4.58 4.33 1xhmB1 CYS 41 HB2 0.07 0.09 0.25 -0.04 2.97 3.33 1xhmB1 CYS 41 HB3 0.05 -0.05 0.00 -0.04 2.97 2.94 1xhmB1 GLU 42 H 0.04 0.74 0.04 -0.55 8.60 8.88 1xhmB1 GLU 42 HA 0.00 -0.01 0.43 -0.75 4.29 3.97 1xhmB1 GLU 42 HB2 0.00 0.08 0.10 -0.04 2.09 2.23 1xhmB1 GLU 42 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 1xhmB1 GLU 42 HG2 0.01 -0.05 0.05 -0.04 2.34 2.30 1xhmB1 GLU 42 HG3 0.02 0.21 0.11 -0.04 2.34 2.64 1xhmB1 ALA 43 H -0.03 0.60 -0.20 -0.55 8.40 8.22 1xhmB1 ALA 43 HA -0.12 0.01 0.47 -0.75 4.34 3.95 1xhmB1 ALA 43 HB3 -0.16 -0.01 0.12 -0.04 1.41 1.32 1xhmB1 HIS 44 H -0.02 0.37 -0.49 -0.55 8.41 7.73 1xhmB1 HIS 44 HA -0.13 0.15 0.91 -0.75 4.63 4.81 1xhmB1 HIS 44 HB2 -0.24 0.20 0.06 -0.04 3.26 3.23 1xhmB1 HIS 44 HB3 -0.13 -0.10 0.09 -0.04 3.20 3.02 1xhmB1 HIS 44 HD2 -1.10 0.14 0.02 -0.04 6.97 5.99 1xhmB1 HIS 44 HE1 -0.11 -0.04 -0.02 -0.04 7.75 7.54 1xhmB1 ALA 45 H -0.00 0.34 -0.01 -0.55 8.40 8.18 1xhmB1 ALA 45 HA 0.03 0.02 0.46 -0.75 4.34 4.09 1xhmB1 ALA 45 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1xhmB1 LYS 46 H -0.03 0.18 -0.29 -0.55 8.42 7.74 1xhmB1 LYS 46 HA -0.01 0.04 0.32 -0.75 4.32 3.92 1xhmB1 LYS 46 HB2 -0.02 -0.00 0.07 -0.04 1.87 1.88 1xhmB1 LYS 46 HB3 -0.03 -0.01 0.06 -0.04 1.79 1.77 1xhmB1 LYS 46 HG2 -0.07 0.01 -0.14 -0.04 1.46 1.21 1xhmB1 LYS 46 HG3 -0.04 0.04 -0.29 -0.04 1.46 1.13 1xhmB1 LYS 46 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.53 1xhmB1 LYS 46 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 1xhmB1 LYS 46 HE2 -0.16 0.23 0.05 -0.04 2.99 3.07 1xhmB1 LYS 46 HE3 -0.10 -0.02 -0.02 -0.04 2.99 2.81 1xhmB1 GLU 47 H 0.01 0.44 -0.73 -0.55 8.60 7.78 1xhmB1 GLU 47 HA 0.01 0.20 0.88 -0.75 4.29 4.62 1xhmB1 GLU 47 HB2 0.06 0.09 0.06 -0.04 2.09 2.25 1xhmB1 GLU 47 HB3 0.03 -0.05 0.17 -0.04 1.99 2.09 1xhmB1 GLU 47 HG2 -0.00 0.02 -0.13 -0.04 2.34 2.19 1xhmB1 GLU 47 HG3 -0.02 -0.14 -0.37 -0.04 2.34 1.78 1xhmB1 ASP 48 H 0.02 0.54 -0.12 -0.55 8.40 8.29 1xhmB1 ASP 48 HA 0.02 0.17 0.84 -0.75 4.63 4.91 1xhmB1 ASP 48 HB2 0.03 0.11 0.11 -0.04 2.71 2.92 1xhmB1 ASP 48 HB3 0.02 -0.06 0.27 -0.04 2.70 2.89 1xhmB1 PRO 49 HA 0.01 0.16 0.34 -0.51 4.44 4.43 1xhmB1 PRO 49 HB2 0.01 0.00 0.01 -0.04 2.28 2.26 1xhmB1 PRO 49 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 1xhmB1 PRO 49 HG2 0.01 -0.02 -0.00 -0.04 2.03 1.98 1xhmB1 PRO 49 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 1xhmB1 PRO 49 HD2 0.02 0.10 0.27 -0.04 3.68 4.02 1xhmB1 PRO 49 HD3 0.01 0.27 -0.04 -0.04 3.65 3.85 1xhmB1 LEU 50 H 0.01 0.08 -0.65 -0.55 8.37 7.26 1xhmB1 LEU 50 HA 0.01 0.11 0.51 -0.75 4.35 4.22 1xhmB1 LEU 50 HB2 0.01 0.01 -0.02 -0.04 1.64 1.60 1xhmB1 LEU 50 HB3 0.01 0.01 0.14 -0.04 1.64 1.75 1xhmB1 LEU 50 HG 0.01 -0.04 -0.04 -0.04 1.64 1.53 1xhmB1 LEU 50 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1xhmB1 LEU 50 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1xhmB1 LEU 51 H 0.01 0.12 -0.67 -0.55 8.37 7.28 1xhmB1 LEU 51 HA 0.01 0.07 0.59 -0.75 4.35 4.26 1xhmB1 LEU 51 HB2 0.01 0.12 0.13 -0.04 1.64 1.86 1xhmB1 LEU 51 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.55 1xhmB1 LEU 51 HG 0.01 -0.02 -0.49 -0.04 1.64 1.10 1xhmB1 LEU 51 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1xhmB1 LEU 51 HD23 0.01 -0.00 0.08 -0.04 0.89 0.94 1xhmB1 THR 52 H 0.01 0.74 0.12 -0.55 8.28 8.60 1xhmB1 THR 52 HA 0.00 0.20 0.65 -0.75 4.39 4.48 1xhmB1 THR 52 HB 0.00 0.03 -0.08 -0.04 4.32 4.23 1xhmB1 THR 52 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.19