============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 4 0.900 12.961 7.085 -1.130 -99.200 -91.000 PHE 15 1.000 -2.061 8.466 -1.768 -99.200 -91.000 HIS 26 0.900 3.185 14.858 1.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otrA2 ASN 6 H -0.06 0.14 0.08 -0.55 8.53 8.15 1otrA2 ASN 6 HA -0.06 -0.11 0.23 -0.75 4.76 4.07 1otrA2 ASN 6 HB2 -0.16 0.04 0.05 -0.04 2.88 2.77 1otrA2 ASN 6 HB3 -0.24 -0.24 -0.03 -0.04 2.79 2.23 1otrA2 ASN 6 HD21 -0.23 0.10 0.03 -0.04 7.03 6.89 1otrA2 ASN 6 HD22 -0.57 -0.07 0.01 -0.04 7.74 7.06 1otrA2 ASP 7 H -0.01 0.08 0.09 -0.55 8.40 8.02 1otrA2 ASP 7 HA -0.01 0.22 0.65 -0.75 4.63 4.73 1otrA2 ASP 7 HB2 0.00 0.05 0.08 -0.04 2.71 2.80 1otrA2 ASP 7 HB3 0.01 -0.09 0.10 -0.04 2.70 2.69 1otrA2 ASP 8 H 0.03 0.01 -0.00 -0.55 8.40 7.90 1otrA2 ASP 8 HA 0.06 0.13 0.37 -0.75 4.63 4.43 1otrA2 ASP 8 HB2 0.03 0.32 -0.04 -0.04 2.71 2.98 1otrA2 ASP 8 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 1otrA2 HIS 9 H 0.13 0.23 0.06 -0.55 8.41 8.28 1otrA2 HIS 9 HA 0.01 0.11 0.46 -0.75 4.63 4.46 1otrA2 HIS 9 HB2 0.02 0.11 0.11 -0.04 3.26 3.46 1otrA2 HIS 9 HB3 0.01 0.01 0.14 -0.04 3.20 3.32 1otrA2 HIS 9 HD2 0.02 0.15 -0.09 -0.04 6.97 7.00 1otrA2 HIS 9 HE1 0.01 0.03 -0.05 -0.04 7.75 7.69 1otrA2 GLU 10 H 0.32 0.09 -0.38 -0.55 8.60 8.08 1otrA2 GLU 10 HA -0.13 0.09 0.32 -0.75 4.29 3.82 1otrA2 GLU 10 HB2 0.07 0.02 0.00 -0.04 2.09 2.14 1otrA2 GLU 10 HB3 0.03 0.07 -0.01 -0.04 1.99 2.03 1otrA2 GLU 10 HG2 0.12 0.04 0.01 -0.04 2.34 2.47 1otrA2 GLU 10 HG3 0.26 -0.09 0.01 -0.04 2.34 2.49 1otrA2 SER 11 H 0.04 0.30 -0.32 -0.55 8.46 7.94 1otrA2 SER 11 HA 0.00 0.08 0.40 -0.75 4.49 4.22 1otrA2 SER 11 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1otrA2 SER 11 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 1otrA2 LYS 12 H 0.02 0.18 -0.18 -0.55 8.42 7.89 1otrA2 LYS 12 HA 0.00 0.03 0.41 -0.75 4.32 4.02 1otrA2 LYS 12 HB2 0.01 0.17 0.18 -0.04 1.87 2.20 1otrA2 LYS 12 HB3 0.02 0.01 0.07 -0.04 1.79 1.84 1otrA2 LYS 12 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 1otrA2 LYS 12 HG3 0.04 -0.02 0.11 -0.04 1.46 1.54 1otrA2 LYS 12 HD2 0.07 -0.03 0.07 -0.04 1.69 1.77 1otrA2 LYS 12 HD3 0.04 0.10 0.04 -0.04 1.68 1.82 1otrA2 LYS 12 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 1otrA2 LYS 12 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 1otrA2 LEU 13 H -0.08 0.53 -0.22 -0.55 8.37 8.05 1otrA2 LEU 13 HA -0.04 0.02 0.34 -0.75 4.35 3.92 1otrA2 LEU 13 HB2 -0.26 -0.02 0.02 -0.04 1.64 1.34 1otrA2 LEU 13 HB3 -0.10 0.23 0.17 -0.04 1.64 1.90 1otrA2 LEU 13 HG -0.04 -0.01 -0.15 -0.04 1.64 1.39 1otrA2 LEU 13 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.76 1otrA2 LEU 13 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 1otrA2 SER 14 H -0.02 0.50 -0.24 -0.55 8.46 8.15 1otrA2 SER 14 HA -0.01 -0.01 0.40 -0.75 4.49 4.12 1otrA2 SER 14 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1otrA2 SER 14 HB3 -0.01 0.24 0.21 -0.04 3.93 4.33 1otrA2 ILE 15 H -0.01 0.40 -0.22 -0.55 8.25 7.88 1otrA2 ILE 15 HA -0.03 0.02 0.37 -0.75 4.18 3.78 1otrA2 ILE 15 HB -0.01 0.14 0.11 -0.04 1.89 2.09 1otrA2 ILE 15 HG12 -0.01 0.17 0.15 -0.04 1.49 1.76 1otrA2 ILE 15 HG13 -0.01 -0.08 0.02 -0.04 1.21 1.10 1otrA2 ILE 15 HG23 -0.05 -0.02 0.01 -0.04 0.93 0.82 1otrA2 ILE 15 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 1otrA2 LEU 16 H 0.01 0.44 -0.30 -0.55 8.37 7.97 1otrA2 LEU 16 HA 0.06 0.00 0.40 -0.75 4.35 4.06 1otrA2 LEU 16 HB2 0.08 0.23 0.20 -0.04 1.64 2.10 1otrA2 LEU 16 HB3 0.24 -0.06 -0.01 -0.04 1.64 1.77 1otrA2 LEU 16 HG 0.06 0.20 -0.00 -0.04 1.64 1.85 1otrA2 LEU 16 HD13 0.07 -0.03 -0.07 -0.04 0.93 0.86 1otrA2 LEU 16 HD23 0.22 -0.02 -0.03 -0.04 0.89 1.02 1otrA2 MET 17 H 0.04 0.48 -0.05 -0.55 8.47 8.39 1otrA2 MET 17 HA 0.10 0.10 0.40 -0.75 4.52 4.37 1otrA2 MET 17 HB2 0.01 0.10 0.17 -0.04 2.15 2.39 1otrA2 MET 17 HB3 0.03 -0.01 0.01 -0.04 2.03 2.01 1otrA2 MET 17 HG2 0.04 0.00 0.01 -0.04 2.63 2.65 1otrA2 MET 17 HG3 0.03 0.10 0.06 -0.04 2.56 2.70 1otrA2 MET 17 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 1otrA2 ASP 18 H -0.02 0.45 -0.21 -0.55 8.40 8.07 1otrA2 ASP 18 HA -0.03 0.03 0.37 -0.75 4.63 4.25 1otrA2 ASP 18 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.66 1otrA2 ASP 18 HB3 -0.06 0.07 0.07 -0.04 2.70 2.74 1otrA2 MET 19 H -0.14 0.42 -0.29 -0.55 8.47 7.91 1otrA2 MET 19 HA -0.32 -0.05 0.41 -0.75 4.52 3.82 1otrA2 MET 19 HB2 -0.32 0.07 0.09 -0.04 2.15 1.94 1otrA2 MET 19 HB3 -0.84 0.08 0.19 -0.04 2.03 1.41 1otrA2 MET 19 HG2 -0.64 -0.11 -0.03 -0.04 2.63 1.82 1otrA2 MET 19 HG3 -1.48 0.01 -0.08 -0.04 2.56 0.97 1otrA2 MET 19 HE3 -0.12 -0.03 -0.04 -0.04 2.10 1.87 1otrA2 PHE 20 H -0.10 0.55 -0.28 -0.55 8.34 7.95 1otrA2 PHE 20 HA -0.01 0.20 0.90 -0.75 4.62 4.96 1otrA2 PHE 20 HB2 -0.00 -0.08 0.17 -0.04 3.15 3.20 1otrA2 PHE 20 HB3 -0.01 -0.07 0.05 -0.04 3.06 3.00 1otrA2 PHE 20 HD2 -0.01 0.08 -0.03 -0.04 7.28 7.27 1otrA2 PHE 20 HE2 -0.02 -0.04 -0.07 -0.04 7.38 7.21 1otrA2 PHE 20 HZ -0.03 -0.08 0.01 -0.04 7.32 7.18 1otrA2 PRO 21 HA 0.04 0.17 0.48 -0.51 4.44 4.63 1otrA2 PRO 21 HB2 0.02 -0.03 0.24 -0.04 2.28 2.48 1otrA2 PRO 21 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 1otrA2 PRO 21 HG2 0.04 -0.02 0.06 -0.04 2.03 2.06 1otrA2 PRO 21 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 1otrA2 PRO 21 HD2 0.09 0.04 0.13 -0.04 3.68 3.89 1otrA2 PRO 21 HD3 0.00 0.29 -0.01 -0.04 3.65 3.89 1otrA2 ALA 22 H 0.09 0.49 -0.29 -0.55 8.40 8.15 1otrA2 ALA 22 HA 0.03 0.07 0.45 -0.75 4.34 4.14 1otrA2 ALA 22 HB3 0.04 0.01 -0.10 -0.04 1.41 1.31 1otrA2 ILE 23 H 0.08 0.11 0.02 -0.55 8.25 7.92 1otrA2 ILE 23 HA 0.01 -0.01 0.44 -0.75 4.18 3.87 1otrA2 ILE 23 HB 0.05 0.08 0.06 -0.04 1.89 2.04 1otrA2 ILE 23 HG12 -0.08 0.00 0.01 -0.04 1.49 1.38 1otrA2 ILE 23 HG13 -0.02 -0.03 0.05 -0.04 1.21 1.18 1otrA2 ILE 23 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.83 1otrA2 ILE 23 HD13 -0.57 0.02 -0.03 -0.04 0.88 0.26 1otrA2 SER 24 H 0.01 0.08 0.22 -0.55 8.46 8.23 1otrA2 SER 24 HA 0.02 0.18 0.50 -0.75 4.49 4.44 1otrA2 SER 24 HB2 0.00 -0.11 0.16 -0.04 3.95 3.97 1otrA2 SER 24 HB3 0.00 -0.08 0.13 -0.04 3.93 3.95 1otrA2 LYS 25 H 0.01 0.22 0.19 -0.55 8.42 8.29 1otrA2 LYS 25 HA 0.02 0.14 0.36 -0.75 4.32 4.09 1otrA2 LYS 25 HB2 0.01 0.10 0.14 -0.04 1.87 2.07 1otrA2 LYS 25 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 1otrA2 LYS 25 HG2 -0.01 -0.04 -0.19 -0.04 1.46 1.18 1otrA2 LYS 25 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 1otrA2 LYS 25 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.61 1otrA2 LYS 25 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1otrA2 LYS 25 HE2 0.00 0.02 -0.01 -0.04 2.99 2.95 1otrA2 LYS 25 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1otrA2 SER 26 H -0.00 0.09 -0.20 -0.55 8.46 7.80 1otrA2 SER 26 HA -0.01 0.10 0.37 -0.75 4.49 4.19 1otrA2 SER 26 HB2 -0.02 0.07 -0.01 -0.04 3.95 3.95 1otrA2 SER 26 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 1otrA2 LYS 27 H -0.01 0.09 -0.23 -0.55 8.42 7.71 1otrA2 LYS 27 HA -0.12 0.07 0.39 -0.75 4.32 3.90 1otrA2 LYS 27 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.90 1otrA2 LYS 27 HB3 0.02 0.10 0.10 -0.04 1.79 1.97 1otrA2 LYS 27 HG2 0.18 0.02 -0.21 -0.04 1.46 1.41 1otrA2 LYS 27 HG3 -0.06 0.00 0.02 -0.04 1.46 1.38 1otrA2 LYS 27 HD2 0.03 -0.00 0.02 -0.04 1.69 1.69 1otrA2 LYS 27 HD3 0.04 -0.03 0.00 -0.04 1.68 1.65 1otrA2 LYS 27 HE2 0.04 0.03 -0.02 -0.04 2.99 3.01 1otrA2 LYS 27 HE3 0.22 0.02 -0.05 -0.04 2.99 3.15 1otrA2 LEU 28 H 0.03 0.51 -0.21 -0.55 8.37 8.15 1otrA2 LEU 28 HA 0.17 0.03 0.33 -0.75 4.35 4.12 1otrA2 LEU 28 HB2 0.04 0.09 0.08 -0.04 1.64 1.81 1otrA2 LEU 28 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.61 1otrA2 LEU 28 HG 0.06 0.07 -0.16 -0.04 1.64 1.57 1otrA2 LEU 28 HD13 0.14 0.02 -0.30 -0.04 0.93 0.75 1otrA2 LEU 28 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 1otrA2 GLN 29 H -0.01 0.55 -0.27 -0.55 8.47 8.19 1otrA2 GLN 29 HA -0.05 -0.02 0.37 -0.75 4.36 3.90 1otrA2 GLN 29 HB2 -0.03 0.06 0.11 -0.04 2.15 2.24 1otrA2 GLN 29 HB3 -0.02 0.15 0.14 -0.04 2.02 2.26 1otrA2 GLN 29 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.34 1otrA2 GLN 29 HG3 0.05 -0.01 -0.14 -0.04 2.39 2.25 1otrA2 GLN 29 HE21 0.06 0.03 -0.03 -0.04 6.97 6.98 1otrA2 GLN 29 HE22 -0.04 -0.08 -0.05 -0.04 7.69 7.48 1otrA2 VAL 30 H -0.08 0.50 -0.19 -0.55 8.24 7.92 1otrA2 VAL 30 HA -0.05 0.01 0.39 -0.75 4.13 3.73 1otrA2 VAL 30 HB -0.32 0.16 0.18 -0.04 2.12 2.09 1otrA2 VAL 30 HG13 -0.14 -0.02 -0.06 -0.04 0.97 0.70 1otrA2 VAL 30 HG23 -0.08 -0.00 0.03 -0.04 0.95 0.86 1otrA2 HIS 31 H -0.20 0.53 -0.13 -0.55 8.41 8.06 1otrA2 HIS 31 HA -0.01 0.02 0.37 -0.75 4.63 4.26 1otrA2 HIS 31 HB2 -0.02 0.11 0.10 -0.04 3.26 3.40 1otrA2 HIS 31 HB3 -0.02 -0.04 -0.04 -0.04 3.20 3.06 1otrA2 HIS 31 HD2 -0.07 -0.08 -0.29 -0.04 6.97 6.48 1otrA2 HIS 31 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.62 1otrA2 LEU 32 H 0.08 0.57 -0.22 -0.55 8.37 8.25 1otrA2 LEU 32 HA 0.08 0.01 0.22 -0.75 4.35 3.90 1otrA2 LEU 32 HB2 0.03 0.02 0.01 -0.04 1.64 1.66 1otrA2 LEU 32 HB3 0.03 0.09 0.07 -0.04 1.64 1.79 1otrA2 LEU 32 HG 0.17 0.08 -0.27 -0.04 1.64 1.59 1otrA2 LEU 32 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.85 1otrA2 LEU 32 HD23 -0.18 -0.06 -0.08 -0.04 0.89 0.54 1otrA2 LEU 33 H 0.06 0.54 -0.21 -0.55 8.37 8.23 1otrA2 LEU 33 HA 0.09 0.06 0.37 -0.75 4.35 4.11 1otrA2 LEU 33 HB2 0.03 0.11 0.15 -0.04 1.64 1.89 1otrA2 LEU 33 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 1otrA2 LEU 33 HG 0.11 0.32 0.09 -0.04 1.64 2.12 1otrA2 LEU 33 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.84 1otrA2 LEU 33 HD23 0.14 -0.03 0.00 -0.04 0.89 0.96 1otrA2 GLU 34 H 0.04 0.53 -0.18 -0.55 8.60 8.44 1otrA2 GLU 34 HA 0.02 0.02 0.43 -0.75 4.29 4.00 1otrA2 GLU 34 HB2 0.05 0.09 0.14 -0.04 2.09 2.33 1otrA2 GLU 34 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 1otrA2 GLU 34 HG2 -0.00 0.33 0.12 -0.04 2.34 2.75 1otrA2 GLU 34 HG3 0.01 -0.07 -0.02 -0.04 2.34 2.22 1otrA2 ASN 35 H 0.06 0.60 -0.19 -0.55 8.53 8.44 1otrA2 ASN 35 HA 0.03 0.09 0.54 -0.75 4.76 4.66 1otrA2 ASN 35 HB2 0.05 0.12 0.05 -0.04 2.88 3.06 1otrA2 ASN 35 HB3 0.03 -0.17 0.17 -0.04 2.79 2.79 1otrA2 ASN 35 HD21 0.07 0.10 -0.05 -0.04 7.03 7.11 1otrA2 ASN 35 HD22 0.05 -0.03 -0.03 -0.04 7.74 7.69 1otrA2 ASN 36 H 0.04 0.37 -1.20 -0.55 8.53 7.20 1otrA2 ASN 36 HA 0.03 0.09 0.39 -0.75 4.76 4.51 1otrA2 ASN 36 HB2 0.03 -0.02 0.18 -0.04 2.88 3.03 1otrA2 ASN 36 HB3 0.02 -0.07 0.08 -0.04 2.79 2.77 1otrA2 ASN 36 HD21 0.02 -0.03 -0.14 -0.04 7.03 6.83 1otrA2 ASN 36 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 1otrA2 ASN 37 H 0.04 0.32 0.50 -0.55 8.53 8.84 1otrA2 ASN 37 HA 0.09 0.11 0.46 -0.75 4.76 4.67 1otrA2 ASN 37 HB2 0.04 -0.04 -0.04 -0.04 2.88 2.80 1otrA2 ASN 37 HB3 0.06 -0.10 0.02 -0.04 2.79 2.73 1otrA2 ASN 37 HD21 0.02 -0.03 -0.15 -0.04 7.03 6.83 1otrA2 ASN 37 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 1otrA2 ASP 38 H 0.03 0.08 0.28 -0.55 8.40 8.25 1otrA2 ASP 38 HA 0.03 -0.04 0.45 -0.75 4.63 4.30 1otrA2 ASP 38 HB2 0.03 0.12 0.22 -0.04 2.71 3.04 1otrA2 ASP 38 HB3 0.02 -0.16 0.10 -0.04 2.70 2.62 1otrA2 LEU 39 H 0.03 0.09 0.27 -0.55 8.37 8.21 1otrA2 LEU 39 HA 0.04 0.20 0.69 -0.75 4.35 4.53 1otrA2 LEU 39 HB2 0.02 -0.05 0.17 -0.04 1.64 1.74 1otrA2 LEU 39 HB3 0.02 0.05 0.03 -0.04 1.64 1.70 1otrA2 LEU 39 HG 0.03 0.06 0.09 -0.04 1.64 1.77 1otrA2 LEU 39 HD13 0.01 -0.01 0.04 -0.04 0.93 0.94 1otrA2 LEU 39 HD23 0.04 0.03 0.01 -0.04 0.89 0.93 1otrA2 ASP 40 H 0.02 0.06 0.10 -0.55 8.40 8.04 1otrA2 ASP 40 HA 0.02 0.14 0.37 -0.75 4.63 4.41 1otrA2 ASP 40 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 1otrA2 ASP 40 HB3 0.01 -0.04 0.08 -0.04 2.70 2.71 1otrA2 LEU 41 H 0.02 -0.01 -0.34 -0.55 8.37 7.49 1otrA2 LEU 41 HA 0.01 0.13 0.41 -0.75 4.35 4.15 1otrA2 LEU 41 HB2 0.02 -0.05 0.06 -0.04 1.64 1.63 1otrA2 LEU 41 HB3 0.02 0.05 0.05 -0.04 1.64 1.71 1otrA2 LEU 41 HG 0.01 0.01 0.00 -0.04 1.64 1.62 1otrA2 LEU 41 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1otrA2 LEU 41 HD23 0.01 0.02 -0.22 -0.04 0.89 0.66 1otrA2 THR 42 H 0.03 0.25 -0.22 -0.55 8.28 7.79 1otrA2 THR 42 HA -0.00 0.06 0.33 -0.75 4.39 4.03 1otrA2 THR 42 HB 0.05 -0.03 0.16 -0.04 4.32 4.46 1otrA2 THR 42 HG23 0.03 -0.01 -0.24 -0.04 1.22 0.96 1otrA2 ILE 43 H 0.07 0.48 0.00 -0.55 8.25 8.25 1otrA2 ILE 43 HA 0.23 0.01 0.34 -0.75 4.18 4.00 1otrA2 ILE 43 HB 0.08 0.08 0.04 -0.04 1.89 2.04 1otrA2 ILE 43 HG12 0.30 -0.02 0.02 -0.04 1.49 1.75 1otrA2 ILE 43 HG13 0.11 0.02 0.15 -0.04 1.21 1.44 1otrA2 ILE 43 HG23 0.16 -0.01 -0.08 -0.04 0.93 0.96 1otrA2 ILE 43 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.75 1otrA2 GLY 44 H 0.04 0.26 -0.61 -0.55 8.43 7.57 1otrA2 GLY 44 HA2 0.03 -0.05 0.36 -0.51 4.01 3.85 1otrA2 GLY 44 HA3 0.02 0.15 0.35 -0.51 4.01 4.02 1otrA2 LEU 45 H -0.01 0.54 -0.19 -0.55 8.37 8.16 1otrA2 LEU 45 HA -0.02 0.02 0.41 -0.75 4.35 4.00 1otrA2 LEU 45 HB2 -0.03 -0.01 0.10 -0.04 1.64 1.67 1otrA2 LEU 45 HB3 -0.07 0.10 0.10 -0.04 1.64 1.73 1otrA2 LEU 45 HG -0.07 0.01 -0.18 -0.04 1.64 1.35 1otrA2 LEU 45 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 1otrA2 LEU 45 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1otrA2 LEU 46 H -0.06 0.41 -0.23 -0.55 8.37 7.95 1otrA2 LEU 46 HA -0.21 -0.02 0.29 -0.75 4.35 3.65 1otrA2 LEU 46 HB2 -0.01 0.10 0.19 -0.04 1.64 1.87 1otrA2 LEU 46 HB3 -0.47 -0.02 -0.06 -0.04 1.64 1.04 1otrA2 LEU 46 HG -0.80 -0.05 -0.06 -0.04 1.64 0.68 1otrA2 LEU 46 HD13 -0.57 -0.02 -0.03 -0.04 0.93 0.28 1otrA2 LEU 46 HD23 -0.34 0.03 -0.10 -0.04 0.89 0.44 1otrA2 LEU 47 H 0.06 0.61 -0.21 -0.55 8.37 8.29 1otrA2 LEU 47 HA 0.10 -0.01 0.39 -0.75 4.35 4.08 1otrA2 LEU 47 HB2 0.03 0.12 0.12 -0.04 1.64 1.88 1otrA2 LEU 47 HB3 0.05 -0.07 0.04 -0.04 1.64 1.62 1otrA2 LEU 47 HG 0.10 0.34 0.04 -0.04 1.64 2.08 1otrA2 LEU 47 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 1otrA2 LEU 47 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.93 1otrA2 LYS 48 H 0.00 0.37 -0.26 -0.55 8.42 7.98 1otrA2 LYS 48 HA 0.00 0.04 0.46 -0.75 4.32 4.06 1otrA2 LYS 48 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 1otrA2 LYS 48 HB3 -0.01 0.08 0.16 -0.04 1.79 1.98 1otrA2 LYS 48 HG2 -0.01 -0.07 0.11 -0.04 1.46 1.45 1otrA2 LYS 48 HG3 -0.00 0.01 0.01 -0.04 1.46 1.43 1otrA2 LYS 48 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1otrA2 LYS 48 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1otrA2 LYS 48 HE2 -0.01 0.05 0.03 -0.04 2.99 3.02 1otrA2 LYS 48 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1otrA2 GLU 49 H -0.02 0.53 -0.80 -0.55 8.60 7.77 1otrA2 GLU 49 HA -0.05 0.06 0.42 -0.75 4.29 3.96 1otrA2 GLU 49 HB2 -0.07 0.33 0.18 -0.04 2.09 2.49 1otrA2 GLU 49 HB3 -0.03 -0.07 0.13 -0.04 1.99 1.99 1otrA2 GLU 49 HG2 -0.03 -0.05 -0.17 -0.04 2.34 2.04 1otrA2 GLU 49 HG3 -0.07 -0.04 0.05 -0.04 2.34 2.24 1otrA2 ASN 50 H -0.01 0.20 -0.09 -0.55 8.53 8.08 1otrA2 ASN 50 HA -0.01 0.07 0.50 -0.75 4.76 4.57 1otrA2 ASN 50 HB2 -0.00 0.03 0.10 -0.04 2.88 2.97 1otrA2 ASN 50 HB3 -0.00 0.01 0.15 -0.04 2.79 2.91 1otrA2 ASN 50 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 1otrA2 ASN 50 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 1otrA2 ASP 51 H -0.01 0.47 -0.97 -0.55 8.40 7.35 1otrA2 ASP 51 HA -0.00 0.02 0.38 -0.75 4.63 4.27 1otrA2 ASP 51 HB2 -0.01 0.25 0.10 -0.04 2.71 3.01 1otrA2 ASP 51 HB3 -0.01 -0.09 0.06 -0.04 2.70 2.61 1otrA2 ASP 52 H -0.01 0.09 -0.10 -0.55 8.40 7.83 1otrA2 ASP 52 HA -0.00 -0.08 0.34 -0.75 4.63 4.13 1otrA2 ASP 52 HB2 -0.00 -0.02 -0.22 -0.04 2.71 2.42 1otrA2 ASP 52 HB3 -0.00 0.26 -0.01 -0.04 2.70 2.90 1otrA2 LYS 53 H -0.00 0.07 0.09 -0.55 8.42 8.03 1otrA2 LYS 53 HA -0.00 0.04 0.42 -0.75 4.32 4.02 1otrA2 LYS 53 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 1otrA2 LYS 53 HB3 -0.00 0.01 0.13 -0.04 1.79 1.88 1otrA2 LYS 53 HG2 -0.00 -0.00 -0.03 -0.04 1.46 1.38 1otrA2 LYS 53 HG3 -0.00 0.05 -0.22 -0.04 1.46 1.25 1otrA2 LYS 53 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1otrA2 LYS 53 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1otrA2 LYS 53 HE2 -0.00 0.03 0.08 -0.04 2.99 3.06 1otrA2 LYS 53 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1otrA2 SER 54 H -0.00 0.12 0.11 -0.55 8.46 8.14 1otrA2 SER 54 HA -0.00 0.03 0.20 -0.75 4.49 3.97 1otrA2 SER 54 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.96 1otrA2 SER 54 HB3 -0.00 -0.04 -0.05 -0.04 3.93 3.79