============================================================================= 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 12.988 7.212 -2.688 -99.200 -91.000 PHE 15 1.000 -2.396 8.293 -1.085 -99.200 -91.000 HIS 26 0.900 3.938 14.788 2.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otrA5 ASN 6 H -0.02 0.12 0.10 -0.55 8.53 8.18 1otrA5 ASN 6 HA -0.03 -0.17 0.24 -0.75 4.76 4.04 1otrA5 ASN 6 HB2 -0.08 0.07 0.07 -0.04 2.88 2.90 1otrA5 ASN 6 HB3 -0.05 0.03 0.05 -0.04 2.79 2.78 1otrA5 ASN 6 HD21 -0.06 0.05 -0.10 -0.04 7.03 6.88 1otrA5 ASN 6 HD22 -0.09 -0.02 -0.09 -0.04 7.74 7.50 1otrA5 ASP 7 H 0.01 -0.22 0.17 -0.55 8.40 7.81 1otrA5 ASP 7 HA 0.00 0.15 0.48 -0.75 4.63 4.51 1otrA5 ASP 7 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 1otrA5 ASP 7 HB3 0.00 0.24 -0.01 -0.04 2.70 2.89 1otrA5 ASP 8 H 0.05 -0.02 0.17 -0.55 8.40 8.05 1otrA5 ASP 8 HA 0.08 0.14 0.51 -0.75 4.63 4.60 1otrA5 ASP 8 HB2 0.04 -0.05 0.23 -0.04 2.71 2.88 1otrA5 ASP 8 HB3 0.03 0.26 -0.00 -0.04 2.70 2.95 1otrA5 HIS 9 H 0.20 0.14 0.18 -0.55 8.41 8.38 1otrA5 HIS 9 HA 0.01 0.14 0.49 -0.75 4.63 4.51 1otrA5 HIS 9 HB2 0.01 0.13 0.13 -0.04 3.26 3.50 1otrA5 HIS 9 HB3 0.01 -0.01 0.18 -0.04 3.20 3.34 1otrA5 HIS 9 HD2 0.01 0.13 -0.12 -0.04 6.97 6.95 1otrA5 HIS 9 HE1 0.01 0.03 -0.05 -0.04 7.75 7.69 1otrA5 GLU 10 H 0.22 0.06 -0.35 -0.55 8.60 7.98 1otrA5 GLU 10 HA -0.27 0.09 0.31 -0.75 4.29 3.67 1otrA5 GLU 10 HB2 0.03 0.02 -0.01 -0.04 2.09 2.09 1otrA5 GLU 10 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.00 1otrA5 GLU 10 HG2 0.07 0.05 0.00 -0.04 2.34 2.43 1otrA5 GLU 10 HG3 0.25 -0.12 0.02 -0.04 2.34 2.44 1otrA5 SER 11 H 0.01 0.32 -0.38 -0.55 8.46 7.87 1otrA5 SER 11 HA -0.01 0.07 0.40 -0.75 4.49 4.20 1otrA5 SER 11 HB2 0.02 0.10 0.17 -0.04 3.95 4.19 1otrA5 SER 11 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 1otrA5 LYS 12 H -0.00 0.22 -0.10 -0.55 8.42 7.98 1otrA5 LYS 12 HA 0.01 0.03 0.39 -0.75 4.32 3.99 1otrA5 LYS 12 HB2 0.00 0.15 0.14 -0.04 1.87 2.12 1otrA5 LYS 12 HB3 0.02 -0.01 0.00 -0.04 1.79 1.76 1otrA5 LYS 12 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 1otrA5 LYS 12 HG3 0.03 -0.04 0.11 -0.04 1.46 1.52 1otrA5 LYS 12 HD2 0.06 -0.06 0.09 -0.04 1.69 1.75 1otrA5 LYS 12 HD3 0.04 0.07 0.01 -0.04 1.68 1.75 1otrA5 LYS 12 HE2 0.04 0.11 0.08 -0.04 2.99 3.18 1otrA5 LYS 12 HE3 0.03 -0.05 0.04 -0.04 2.99 2.97 1otrA5 LEU 13 H -0.10 0.49 -0.31 -0.55 8.37 7.90 1otrA5 LEU 13 HA -0.04 0.02 0.32 -0.75 4.35 3.90 1otrA5 LEU 13 HB2 -0.31 -0.02 -0.00 -0.04 1.64 1.27 1otrA5 LEU 13 HB3 -0.16 0.20 0.17 -0.04 1.64 1.81 1otrA5 LEU 13 HG -0.05 0.00 -0.19 -0.04 1.64 1.36 1otrA5 LEU 13 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.77 1otrA5 LEU 13 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.66 1otrA5 SER 14 H -0.04 0.54 -0.22 -0.55 8.46 8.20 1otrA5 SER 14 HA -0.01 -0.01 0.41 -0.75 4.49 4.14 1otrA5 SER 14 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1otrA5 SER 14 HB3 -0.01 0.20 0.22 -0.04 3.93 4.30 1otrA5 ILE 15 H -0.00 0.45 -0.15 -0.55 8.25 7.99 1otrA5 ILE 15 HA -0.01 0.01 0.37 -0.75 4.18 3.80 1otrA5 ILE 15 HB 0.01 0.15 0.18 -0.04 1.89 2.20 1otrA5 ILE 15 HG12 -0.00 -0.04 0.01 -0.04 1.49 1.42 1otrA5 ILE 15 HG13 -0.01 -0.01 0.03 -0.04 1.21 1.18 1otrA5 ILE 15 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1otrA5 ILE 15 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.79 1otrA5 LEU 16 H 0.04 0.47 -0.26 -0.55 8.37 8.07 1otrA5 LEU 16 HA 0.23 0.01 0.37 -0.75 4.35 4.21 1otrA5 LEU 16 HB2 0.08 0.14 0.11 -0.04 1.64 1.93 1otrA5 LEU 16 HB3 0.19 -0.05 -0.03 -0.04 1.64 1.71 1otrA5 LEU 16 HG 0.07 0.25 0.00 -0.04 1.64 1.92 1otrA5 LEU 16 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.82 1otrA5 LEU 16 HD23 0.23 -0.02 -0.04 -0.04 0.89 1.02 1otrA5 MET 17 H 0.05 0.51 -0.14 -0.55 8.47 8.34 1otrA5 MET 17 HA 0.09 0.11 0.30 -0.75 4.52 4.27 1otrA5 MET 17 HB2 0.02 0.08 0.15 -0.04 2.15 2.35 1otrA5 MET 17 HB3 0.03 -0.03 0.00 -0.04 2.03 1.99 1otrA5 MET 17 HG2 0.03 -0.11 0.05 -0.04 2.63 2.56 1otrA5 MET 17 HG3 0.02 0.36 0.08 -0.04 2.56 2.97 1otrA5 MET 17 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1otrA5 ASP 18 H 0.01 0.50 -0.13 -0.55 8.40 8.23 1otrA5 ASP 18 HA -0.01 0.03 0.39 -0.75 4.63 4.28 1otrA5 ASP 18 HB2 -0.02 -0.04 0.07 -0.04 2.71 2.69 1otrA5 ASP 18 HB3 -0.03 0.05 0.09 -0.04 2.70 2.76 1otrA5 MET 19 H -0.08 0.53 -0.20 -0.55 8.47 8.18 1otrA5 MET 19 HA -0.26 -0.03 0.42 -0.75 4.52 3.90 1otrA5 MET 19 HB2 -0.22 0.05 0.12 -0.04 2.15 2.05 1otrA5 MET 19 HB3 -0.53 0.03 0.11 -0.04 2.03 1.60 1otrA5 MET 19 HG2 -1.22 0.01 -0.07 -0.04 2.63 1.30 1otrA5 MET 19 HG3 -0.38 -0.05 0.05 -0.04 2.56 2.14 1otrA5 MET 19 HE3 -0.07 -0.01 -0.05 -0.04 2.10 1.92 1otrA5 PHE 20 H 0.00 0.54 -0.40 -0.55 8.34 7.93 1otrA5 PHE 20 HA -0.00 0.12 0.90 -0.75 4.62 4.89 1otrA5 PHE 20 HB2 0.01 0.07 0.15 -0.04 3.15 3.34 1otrA5 PHE 20 HB3 0.00 -0.17 0.11 -0.04 3.06 2.97 1otrA5 PHE 20 HD2 -0.00 0.12 0.01 -0.04 7.28 7.37 1otrA5 PHE 20 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.19 1otrA5 PHE 20 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.21 1otrA5 PRO 21 HA 0.04 0.14 0.39 -0.51 4.44 4.49 1otrA5 PRO 21 HB2 0.02 -0.07 0.02 -0.04 2.28 2.21 1otrA5 PRO 21 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 1otrA5 PRO 21 HG2 -0.01 -0.05 0.07 -0.04 2.03 2.00 1otrA5 PRO 21 HG3 -0.01 0.12 0.11 -0.04 2.03 2.21 1otrA5 PRO 21 HD2 0.00 -0.01 0.08 -0.04 3.68 3.71 1otrA5 PRO 21 HD3 -0.05 0.36 -0.61 -0.04 3.65 3.30 1otrA5 ALA 22 H 0.07 0.08 -0.23 -0.55 8.40 7.78 1otrA5 ALA 22 HA 0.03 0.04 0.38 -0.75 4.34 4.04 1otrA5 ALA 22 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 1otrA5 ILE 23 H 0.11 0.05 -0.23 -0.55 8.25 7.63 1otrA5 ILE 23 HA 0.03 -0.04 0.48 -0.75 4.18 3.89 1otrA5 ILE 23 HB 0.07 0.14 0.07 -0.04 1.89 2.13 1otrA5 ILE 23 HG12 -0.01 -0.01 -0.00 -0.04 1.49 1.42 1otrA5 ILE 23 HG13 0.07 -0.06 0.02 -0.04 1.21 1.20 1otrA5 ILE 23 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 1otrA5 ILE 23 HD13 -0.25 0.01 -0.01 -0.04 0.88 0.59 1otrA5 SER 24 H 0.02 0.06 0.20 -0.55 8.46 8.19 1otrA5 SER 24 HA 0.02 0.19 0.48 -0.75 4.49 4.43 1otrA5 SER 24 HB2 0.01 -0.09 0.12 -0.04 3.95 3.94 1otrA5 SER 24 HB3 0.01 0.15 0.17 -0.04 3.93 4.22 1otrA5 LYS 25 H 0.02 0.23 0.20 -0.55 8.42 8.31 1otrA5 LYS 25 HA 0.03 0.14 0.35 -0.75 4.32 4.08 1otrA5 LYS 25 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 1otrA5 LYS 25 HB3 0.02 0.12 0.12 -0.04 1.79 2.01 1otrA5 LYS 25 HG2 0.01 0.01 0.13 -0.04 1.46 1.56 1otrA5 LYS 25 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 1otrA5 LYS 25 HD2 0.00 0.06 0.01 -0.04 1.69 1.72 1otrA5 LYS 25 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1otrA5 LYS 25 HE2 -0.00 -0.03 -0.08 -0.04 2.99 2.84 1otrA5 LYS 25 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1otrA5 SER 26 H 0.00 0.09 -0.30 -0.55 8.46 7.70 1otrA5 SER 26 HA -0.01 0.08 0.35 -0.75 4.49 4.15 1otrA5 SER 26 HB2 -0.01 0.03 0.07 -0.04 3.95 4.01 1otrA5 SER 26 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 1otrA5 LYS 27 H -0.02 0.19 -0.25 -0.55 8.42 7.80 1otrA5 LYS 27 HA -0.13 0.06 0.40 -0.75 4.32 3.90 1otrA5 LYS 27 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.88 1otrA5 LYS 27 HB3 0.00 0.15 0.09 -0.04 1.79 2.00 1otrA5 LYS 27 HG2 0.18 0.01 -0.28 -0.04 1.46 1.33 1otrA5 LYS 27 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.36 1otrA5 LYS 27 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 1otrA5 LYS 27 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1otrA5 LYS 27 HE2 0.22 -0.01 -0.04 -0.04 2.99 3.11 1otrA5 LYS 27 HE3 0.04 0.04 -0.03 -0.04 2.99 3.00 1otrA5 LEU 28 H 0.01 0.39 -0.19 -0.55 8.37 8.04 1otrA5 LEU 28 HA 0.14 0.03 0.31 -0.75 4.35 4.07 1otrA5 LEU 28 HB2 0.03 0.08 0.05 -0.04 1.64 1.76 1otrA5 LEU 28 HB3 0.06 -0.05 -0.04 -0.04 1.64 1.57 1otrA5 LEU 28 HG 0.01 0.05 -0.11 -0.04 1.64 1.55 1otrA5 LEU 28 HD13 0.17 0.07 -0.33 -0.04 0.93 0.79 1otrA5 LEU 28 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.60 1otrA5 GLN 29 H -0.01 0.59 -0.34 -0.55 8.47 8.16 1otrA5 GLN 29 HA -0.01 -0.02 0.39 -0.75 4.36 3.97 1otrA5 GLN 29 HB2 -0.02 0.02 0.06 -0.04 2.15 2.17 1otrA5 GLN 29 HB3 -0.01 0.16 0.14 -0.04 2.02 2.27 1otrA5 GLN 29 HG2 0.05 -0.00 -0.21 -0.04 2.40 2.20 1otrA5 GLN 29 HG3 0.04 -0.07 -0.01 -0.04 2.39 2.31 1otrA5 GLN 29 HE21 0.04 0.01 -0.07 -0.04 6.97 6.90 1otrA5 GLN 29 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 1otrA5 VAL 30 H -0.08 0.50 -0.15 -0.55 8.24 7.96 1otrA5 VAL 30 HA -0.05 -0.00 0.39 -0.75 4.13 3.72 1otrA5 VAL 30 HB -0.35 0.16 0.19 -0.04 2.12 2.08 1otrA5 VAL 30 HG13 -0.15 -0.02 -0.05 -0.04 0.97 0.70 1otrA5 VAL 30 HG23 -0.09 -0.03 0.04 -0.04 0.95 0.83 1otrA5 HIS 31 H -0.22 0.54 -0.16 -0.55 8.41 8.02 1otrA5 HIS 31 HA -0.01 0.02 0.38 -0.75 4.63 4.27 1otrA5 HIS 31 HB2 -0.03 0.12 0.06 -0.04 3.26 3.38 1otrA5 HIS 31 HB3 -0.02 -0.06 -0.01 -0.04 3.20 3.06 1otrA5 HIS 31 HD2 -0.08 -0.06 -0.28 -0.04 6.97 6.50 1otrA5 HIS 31 HE1 -0.03 0.00 -0.05 -0.04 7.75 7.63 1otrA5 LEU 32 H 0.08 0.47 -0.32 -0.55 8.37 8.06 1otrA5 LEU 32 HA 0.08 -0.01 0.24 -0.75 4.35 3.91 1otrA5 LEU 32 HB2 0.05 0.08 0.04 -0.04 1.64 1.77 1otrA5 LEU 32 HB3 0.08 0.10 0.09 -0.04 1.64 1.87 1otrA5 LEU 32 HG 0.21 0.08 -0.21 -0.04 1.64 1.67 1otrA5 LEU 32 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.80 1otrA5 LEU 32 HD23 -0.13 -0.03 -0.10 -0.04 0.89 0.59 1otrA5 LEU 33 H 0.07 0.58 -0.17 -0.55 8.37 8.30 1otrA5 LEU 33 HA 0.06 0.07 0.38 -0.75 4.35 4.10 1otrA5 LEU 33 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 1otrA5 LEU 33 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 1otrA5 LEU 33 HG 0.12 0.22 0.05 -0.04 1.64 2.00 1otrA5 LEU 33 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.85 1otrA5 LEU 33 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.86 1otrA5 GLU 34 H 0.03 0.54 -0.12 -0.55 8.60 8.50 1otrA5 GLU 34 HA 0.01 0.02 0.43 -0.75 4.29 4.01 1otrA5 GLU 34 HB2 0.05 0.05 0.15 -0.04 2.09 2.29 1otrA5 GLU 34 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 1otrA5 GLU 34 HG2 -0.01 0.25 0.12 -0.04 2.34 2.67 1otrA5 GLU 34 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 1otrA5 ASN 35 H 0.05 0.65 -0.18 -0.55 8.53 8.51 1otrA5 ASN 35 HA 0.03 0.10 0.57 -0.75 4.76 4.70 1otrA5 ASN 35 HB2 0.05 0.12 0.13 -0.04 2.88 3.14 1otrA5 ASN 35 HB3 0.03 -0.17 0.24 -0.04 2.79 2.84 1otrA5 ASN 35 HD21 0.07 0.12 -0.02 -0.04 7.03 7.17 1otrA5 ASN 35 HD22 0.06 -0.05 0.00 -0.04 7.74 7.71 1otrA5 ASN 36 H 0.03 0.39 -1.16 -0.55 8.53 7.25 1otrA5 ASN 36 HA 0.01 0.08 0.39 -0.75 4.76 4.49 1otrA5 ASN 36 HB2 0.02 0.02 0.19 -0.04 2.88 3.07 1otrA5 ASN 36 HB3 0.01 -0.05 0.06 -0.04 2.79 2.76 1otrA5 ASN 36 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 1otrA5 ASN 36 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.64 1otrA5 ASN 37 H 0.04 0.45 0.46 -0.55 8.53 8.93 1otrA5 ASN 37 HA 0.08 0.09 0.30 -0.75 4.76 4.48 1otrA5 ASN 37 HB2 0.08 -0.12 0.21 -0.04 2.88 3.00 1otrA5 ASN 37 HB3 0.07 0.20 0.05 -0.04 2.79 3.07 1otrA5 ASN 37 HD21 0.02 0.01 -0.09 -0.04 7.03 6.92 1otrA5 ASN 37 HD22 0.03 -0.12 -0.38 -0.04 7.74 7.22 1otrA5 ASP 38 H 0.04 0.47 0.23 -0.55 8.40 8.59 1otrA5 ASP 38 HA 0.03 0.05 0.69 -0.75 4.63 4.64 1otrA5 ASP 38 HB2 0.02 0.13 0.21 -0.04 2.71 3.03 1otrA5 ASP 38 HB3 0.02 0.03 0.20 -0.04 2.70 2.91 1otrA5 LEU 39 H 0.03 0.12 0.24 -0.55 8.37 8.21 1otrA5 LEU 39 HA 0.04 0.23 0.81 -0.75 4.35 4.67 1otrA5 LEU 39 HB2 0.03 -0.04 0.16 -0.04 1.64 1.75 1otrA5 LEU 39 HB3 0.04 0.06 -0.01 -0.04 1.64 1.68 1otrA5 LEU 39 HG 0.03 0.09 -0.06 -0.04 1.64 1.66 1otrA5 LEU 39 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1otrA5 LEU 39 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1otrA5 ASP 40 H 0.02 0.08 0.15 -0.55 8.40 8.11 1otrA5 ASP 40 HA 0.02 0.14 0.37 -0.75 4.63 4.41 1otrA5 ASP 40 HB2 0.01 0.10 0.02 -0.04 2.71 2.80 1otrA5 ASP 40 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 1otrA5 LEU 41 H 0.01 0.02 -0.18 -0.55 8.37 7.68 1otrA5 LEU 41 HA 0.00 0.13 0.38 -0.75 4.35 4.11 1otrA5 LEU 41 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 1otrA5 LEU 41 HB3 0.01 -0.05 0.03 -0.04 1.64 1.58 1otrA5 LEU 41 HG -0.00 0.03 -0.01 -0.04 1.64 1.61 1otrA5 LEU 41 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 1otrA5 LEU 41 HD23 -0.01 0.02 -0.26 -0.04 0.89 0.59 1otrA5 THR 42 H 0.01 0.06 -0.33 -0.55 8.28 7.47 1otrA5 THR 42 HA -0.07 0.07 0.31 -0.75 4.39 3.95 1otrA5 THR 42 HB 0.02 0.01 0.13 -0.04 4.32 4.44 1otrA5 THR 42 HG23 -0.05 0.00 -0.16 -0.04 1.22 0.97 1otrA5 ILE 43 H 0.03 0.50 -0.05 -0.55 8.25 8.19 1otrA5 ILE 43 HA 0.09 0.00 0.33 -0.75 4.18 3.86 1otrA5 ILE 43 HB 0.08 0.09 0.05 -0.04 1.89 2.06 1otrA5 ILE 43 HG12 0.30 -0.01 0.01 -0.04 1.49 1.75 1otrA5 ILE 43 HG13 0.10 0.03 0.14 -0.04 1.21 1.44 1otrA5 ILE 43 HG23 0.25 -0.01 -0.11 -0.04 0.93 1.02 1otrA5 ILE 43 HD13 0.08 -0.03 -0.07 -0.04 0.88 0.81 1otrA5 GLY 44 H 0.02 0.34 -0.55 -0.55 8.43 7.70 1otrA5 GLY 44 HA2 0.03 -0.05 0.37 -0.51 4.01 3.85 1otrA5 GLY 44 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 1otrA5 LEU 45 H -0.04 0.52 -0.16 -0.55 8.37 8.14 1otrA5 LEU 45 HA -0.04 0.03 0.44 -0.75 4.35 4.02 1otrA5 LEU 45 HB2 -0.06 -0.04 0.08 -0.04 1.64 1.58 1otrA5 LEU 45 HB3 -0.13 0.11 0.12 -0.04 1.64 1.70 1otrA5 LEU 45 HG -0.12 0.02 -0.25 -0.04 1.64 1.25 1otrA5 LEU 45 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 1otrA5 LEU 45 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 1otrA5 LEU 46 H -0.11 0.42 -0.17 -0.55 8.37 7.97 1otrA5 LEU 46 HA -0.22 0.01 0.30 -0.75 4.35 3.69 1otrA5 LEU 46 HB2 -0.19 0.05 0.16 -0.04 1.64 1.62 1otrA5 LEU 46 HB3 -0.82 -0.02 -0.07 -0.04 1.64 0.69 1otrA5 LEU 46 HG -0.76 -0.05 -0.08 -0.04 1.64 0.70 1otrA5 LEU 46 HD13 -0.46 -0.01 -0.04 -0.04 0.93 0.38 1otrA5 LEU 46 HD23 -0.35 -0.05 -0.14 -0.04 0.89 0.31 1otrA5 LEU 47 H 0.06 0.62 -0.17 -0.55 8.37 8.33 1otrA5 LEU 47 HA 0.16 -0.01 0.40 -0.75 4.35 4.15 1otrA5 LEU 47 HB2 0.04 0.12 0.12 -0.04 1.64 1.89 1otrA5 LEU 47 HB3 0.06 -0.07 0.03 -0.04 1.64 1.62 1otrA5 LEU 47 HG 0.13 0.30 0.04 -0.04 1.64 2.06 1otrA5 LEU 47 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 1otrA5 LEU 47 HD23 0.13 -0.03 0.01 -0.04 0.89 0.96 1otrA5 LYS 48 H 0.01 0.32 -0.30 -0.55 8.42 7.90 1otrA5 LYS 48 HA 0.01 -0.04 0.52 -0.75 4.32 4.06 1otrA5 LYS 48 HB2 -0.01 0.10 0.12 -0.04 1.87 2.04 1otrA5 LYS 48 HB3 -0.00 0.00 0.11 -0.04 1.79 1.86 1otrA5 LYS 48 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 1otrA5 LYS 48 HG3 0.01 0.07 0.04 -0.04 1.46 1.54 1otrA5 LYS 48 HD2 0.00 -0.05 0.00 -0.04 1.69 1.60 1otrA5 LYS 48 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1otrA5 LYS 48 HE2 -0.00 0.09 -0.04 -0.04 2.99 2.99 1otrA5 LYS 48 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1otrA5 GLU 49 H 0.01 0.45 -0.82 -0.55 8.60 7.69 1otrA5 GLU 49 HA -0.03 0.07 0.40 -0.75 4.29 3.98 1otrA5 GLU 49 HB2 -0.05 0.26 0.17 -0.04 2.09 2.42 1otrA5 GLU 49 HB3 0.00 -0.12 0.15 -0.04 1.99 1.99 1otrA5 GLU 49 HG2 -0.02 -0.08 -0.02 -0.04 2.34 2.18 1otrA5 GLU 49 HG3 -0.01 -0.01 -0.24 -0.04 2.34 2.04 1otrA5 ASN 50 H 0.01 0.12 0.02 -0.55 8.53 8.13 1otrA5 ASN 50 HA 0.00 0.06 0.41 -0.75 4.76 4.47 1otrA5 ASN 50 HB2 0.01 -0.03 0.09 -0.04 2.88 2.91 1otrA5 ASN 50 HB3 0.01 -0.02 0.01 -0.04 2.79 2.75 1otrA5 ASN 50 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1otrA5 ASN 50 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 1otrA5 ASP 51 H 0.00 -0.03 -0.28 -0.55 8.40 7.55 1otrA5 ASP 51 HA 0.00 -0.04 0.41 -0.75 4.63 4.25 1otrA5 ASP 51 HB2 0.00 -0.07 0.05 -0.04 2.71 2.65 1otrA5 ASP 51 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 1otrA5 ASP 52 H -0.00 0.00 0.16 -0.55 8.40 8.01 1otrA5 ASP 52 HA -0.00 0.07 0.42 -0.75 4.63 4.36 1otrA5 ASP 52 HB2 -0.00 -0.06 0.09 -0.04 2.71 2.70 1otrA5 ASP 52 HB3 -0.00 0.04 0.06 -0.04 2.70 2.76 1otrA5 LYS 53 H -0.01 0.06 0.18 -0.55 8.42 8.10 1otrA5 LYS 53 HA -0.01 0.07 0.40 -0.75 4.32 4.02 1otrA5 LYS 53 HB2 -0.01 0.01 0.04 -0.04 1.87 1.88 1otrA5 LYS 53 HB3 -0.01 0.06 0.13 -0.04 1.79 1.93 1otrA5 LYS 53 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1otrA5 LYS 53 HG3 -0.01 -0.08 0.14 -0.04 1.46 1.47 1otrA5 LYS 53 HD2 -0.00 -0.02 -0.32 -0.04 1.69 1.30 1otrA5 LYS 53 HD3 -0.01 0.06 -0.13 -0.04 1.68 1.56 1otrA5 LYS 53 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1otrA5 LYS 53 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 1otrA5 SER 54 H -0.01 0.08 0.08 -0.55 8.46 8.07 1otrA5 SER 54 HA -0.00 0.13 0.20 -0.75 4.49 4.07 1otrA5 SER 54 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 1otrA5 SER 54 HB3 -0.00 0.00 0.07 -0.04 3.93 3.96