============================================================================= 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 13.014 7.009 -2.506 -99.200 -91.000 PHE 15 1.000 -2.441 8.604 -1.148 -99.200 -91.000 HIS 26 0.900 3.477 15.186 2.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otrA4 ASN 6 H -0.01 0.13 0.09 -0.55 8.53 8.19 1otrA4 ASN 6 HA -0.05 -0.01 0.21 -0.75 4.76 4.16 1otrA4 ASN 6 HB2 -0.00 -0.06 -0.02 -0.04 2.88 2.76 1otrA4 ASN 6 HB3 -0.02 0.01 0.03 -0.04 2.79 2.76 1otrA4 ASN 6 HD21 -0.01 -0.01 0.02 -0.04 7.03 7.00 1otrA4 ASN 6 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1otrA4 ASP 7 H -0.01 0.10 0.06 -0.55 8.40 8.00 1otrA4 ASP 7 HA 0.01 0.00 0.42 -0.75 4.63 4.30 1otrA4 ASP 7 HB2 -0.03 0.04 -0.10 -0.04 2.71 2.58 1otrA4 ASP 7 HB3 -0.07 0.26 0.20 -0.04 2.70 3.05 1otrA4 ASP 8 H 0.03 0.20 0.11 -0.55 8.40 8.19 1otrA4 ASP 8 HA 0.06 0.12 0.48 -0.75 4.63 4.55 1otrA4 ASP 8 HB2 0.03 0.06 0.17 -0.04 2.71 2.93 1otrA4 ASP 8 HB3 0.03 -0.01 0.22 -0.04 2.70 2.90 1otrA4 HIS 9 H 0.18 0.62 -0.74 -0.55 8.41 7.92 1otrA4 HIS 9 HA 0.01 0.10 0.45 -0.75 4.63 4.44 1otrA4 HIS 9 HB2 0.01 0.03 0.07 -0.04 3.26 3.34 1otrA4 HIS 9 HB3 0.01 0.07 0.05 -0.04 3.20 3.29 1otrA4 HIS 9 HD2 0.01 0.01 -0.08 -0.04 6.97 6.87 1otrA4 HIS 9 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 1otrA4 GLU 10 H 0.23 0.23 -0.22 -0.55 8.60 8.29 1otrA4 GLU 10 HA -0.22 0.07 0.32 -0.75 4.29 3.72 1otrA4 GLU 10 HB2 0.01 0.04 -0.00 -0.04 2.09 2.10 1otrA4 GLU 10 HB3 0.09 0.07 0.08 -0.04 1.99 2.19 1otrA4 GLU 10 HG2 0.07 -0.09 -0.01 -0.04 2.34 2.27 1otrA4 GLU 10 HG3 0.02 0.04 -0.14 -0.04 2.34 2.23 1otrA4 SER 11 H 0.01 0.28 -0.47 -0.55 8.46 7.74 1otrA4 SER 11 HA -0.01 0.07 0.38 -0.75 4.49 4.18 1otrA4 SER 11 HB2 0.01 -0.01 0.11 -0.04 3.95 4.01 1otrA4 SER 11 HB3 0.01 0.10 0.12 -0.04 3.93 4.12 1otrA4 LYS 12 H -0.02 0.26 -0.18 -0.55 8.42 7.93 1otrA4 LYS 12 HA -0.01 0.03 0.42 -0.75 4.32 4.01 1otrA4 LYS 12 HB2 -0.04 0.13 0.12 -0.04 1.87 2.04 1otrA4 LYS 12 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 1otrA4 LYS 12 HG2 0.02 -0.01 0.17 -0.04 1.46 1.60 1otrA4 LYS 12 HG3 0.04 0.08 0.08 -0.04 1.46 1.62 1otrA4 LYS 12 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 1otrA4 LYS 12 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1otrA4 LYS 12 HE2 0.03 0.05 0.03 -0.04 2.99 3.05 1otrA4 LYS 12 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1otrA4 LEU 13 H -0.14 0.49 -0.17 -0.55 8.37 8.00 1otrA4 LEU 13 HA -0.06 0.02 0.31 -0.75 4.35 3.87 1otrA4 LEU 13 HB2 -0.32 -0.01 0.02 -0.04 1.64 1.29 1otrA4 LEU 13 HB3 -0.15 0.18 0.14 -0.04 1.64 1.77 1otrA4 LEU 13 HG -0.04 0.00 -0.17 -0.04 1.64 1.38 1otrA4 LEU 13 HD13 -0.04 -0.00 -0.10 -0.04 0.93 0.75 1otrA4 LEU 13 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.73 1otrA4 SER 14 H -0.04 0.49 -0.37 -0.55 8.46 7.99 1otrA4 SER 14 HA -0.01 -0.01 0.41 -0.75 4.49 4.13 1otrA4 SER 14 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 1otrA4 SER 14 HB3 -0.01 0.26 0.21 -0.04 3.93 4.34 1otrA4 ILE 15 H -0.01 0.44 -0.16 -0.55 8.25 7.97 1otrA4 ILE 15 HA -0.02 0.01 0.37 -0.75 4.18 3.79 1otrA4 ILE 15 HB 0.00 0.11 0.13 -0.04 1.89 2.09 1otrA4 ILE 15 HG12 -0.01 0.18 0.19 -0.04 1.49 1.80 1otrA4 ILE 15 HG13 -0.01 -0.08 0.03 -0.04 1.21 1.12 1otrA4 ILE 15 HG23 -0.03 -0.02 -0.01 -0.04 0.93 0.82 1otrA4 ILE 15 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.78 1otrA4 LEU 16 H 0.03 0.46 -0.25 -0.55 8.37 8.06 1otrA4 LEU 16 HA 0.18 0.00 0.37 -0.75 4.35 4.15 1otrA4 LEU 16 HB2 0.07 0.20 0.14 -0.04 1.64 2.01 1otrA4 LEU 16 HB3 0.18 -0.07 -0.00 -0.04 1.64 1.71 1otrA4 LEU 16 HG 0.06 0.16 -0.01 -0.04 1.64 1.81 1otrA4 LEU 16 HD13 0.05 -0.05 -0.04 -0.04 0.93 0.85 1otrA4 LEU 16 HD23 0.20 -0.02 -0.02 -0.04 0.89 1.01 1otrA4 MET 17 H 0.04 0.48 -0.15 -0.55 8.47 8.30 1otrA4 MET 17 HA 0.08 0.03 0.40 -0.75 4.52 4.28 1otrA4 MET 17 HB2 0.01 0.12 0.19 -0.04 2.15 2.44 1otrA4 MET 17 HB3 0.02 -0.04 0.02 -0.04 2.03 2.00 1otrA4 MET 17 HG2 0.03 -0.10 0.05 -0.04 2.63 2.57 1otrA4 MET 17 HG3 0.02 0.31 0.10 -0.04 2.56 2.94 1otrA4 MET 17 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1otrA4 ASP 18 H 0.00 0.49 -0.09 -0.55 8.40 8.25 1otrA4 ASP 18 HA -0.01 0.05 0.40 -0.75 4.63 4.31 1otrA4 ASP 18 HB2 -0.02 -0.05 0.06 -0.04 2.71 2.67 1otrA4 ASP 18 HB3 -0.04 0.05 0.05 -0.04 2.70 2.72 1otrA4 MET 19 H -0.07 0.47 -0.27 -0.55 8.47 8.05 1otrA4 MET 19 HA -0.29 -0.05 0.38 -0.75 4.52 3.81 1otrA4 MET 19 HB2 -0.21 0.14 0.06 -0.04 2.15 2.09 1otrA4 MET 19 HB3 -0.48 0.04 0.13 -0.04 2.03 1.68 1otrA4 MET 19 HG2 -0.46 -0.10 -0.04 -0.04 2.63 1.98 1otrA4 MET 19 HG3 -1.45 0.00 -0.08 -0.04 2.56 0.99 1otrA4 MET 19 HE3 -0.09 -0.02 -0.05 -0.04 2.10 1.89 1otrA4 PHE 20 H 0.02 0.50 -0.35 -0.55 8.34 7.95 1otrA4 PHE 20 HA -0.00 0.21 0.91 -0.75 4.62 4.98 1otrA4 PHE 20 HB2 0.00 -0.00 0.19 -0.04 3.15 3.30 1otrA4 PHE 20 HB3 0.00 -0.11 0.06 -0.04 3.06 2.98 1otrA4 PHE 20 HD2 -0.00 0.15 0.01 -0.04 7.28 7.40 1otrA4 PHE 20 HE2 -0.01 -0.04 -0.10 -0.04 7.38 7.20 1otrA4 PHE 20 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.23 1otrA4 PRO 21 HA 0.05 0.18 0.52 -0.51 4.44 4.67 1otrA4 PRO 21 HB2 0.02 -0.03 0.24 -0.04 2.28 2.47 1otrA4 PRO 21 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1otrA4 PRO 21 HG2 0.03 -0.02 0.05 -0.04 2.03 2.04 1otrA4 PRO 21 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1otrA4 PRO 21 HD2 0.07 0.03 0.11 -0.04 3.68 3.85 1otrA4 PRO 21 HD3 -0.02 0.32 -0.02 -0.04 3.65 3.89 1otrA4 ALA 22 H 0.10 0.37 -0.45 -0.55 8.40 7.87 1otrA4 ALA 22 HA 0.03 0.08 0.46 -0.75 4.34 4.16 1otrA4 ALA 22 HB3 0.04 0.00 -0.17 -0.04 1.41 1.25 1otrA4 ILE 23 H 0.08 0.08 0.01 -0.55 8.25 7.88 1otrA4 ILE 23 HA 0.00 0.02 0.48 -0.75 4.18 3.93 1otrA4 ILE 23 HB -0.02 0.07 0.09 -0.04 1.89 1.99 1otrA4 ILE 23 HG12 -0.07 0.02 0.01 -0.04 1.49 1.41 1otrA4 ILE 23 HG13 -0.01 -0.03 0.04 -0.04 1.21 1.17 1otrA4 ILE 23 HG23 -0.05 -0.04 -0.02 -0.04 0.93 0.78 1otrA4 ILE 23 HD13 -0.47 0.02 -0.01 -0.04 0.88 0.38 1otrA4 SER 24 H 0.00 0.10 0.22 -0.55 8.46 8.24 1otrA4 SER 24 HA 0.01 0.13 0.43 -0.75 4.49 4.31 1otrA4 SER 24 HB2 0.00 0.15 0.18 -0.04 3.95 4.24 1otrA4 SER 24 HB3 -0.00 -0.07 0.17 -0.04 3.93 3.98 1otrA4 LYS 25 H 0.01 0.22 0.20 -0.55 8.42 8.30 1otrA4 LYS 25 HA 0.02 0.14 0.37 -0.75 4.32 4.10 1otrA4 LYS 25 HB2 0.01 0.11 0.14 -0.04 1.87 2.09 1otrA4 LYS 25 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 1otrA4 LYS 25 HG2 0.00 -0.05 -0.14 -0.04 1.46 1.23 1otrA4 LYS 25 HG3 0.01 0.04 0.04 -0.04 1.46 1.51 1otrA4 LYS 25 HD2 0.01 0.05 0.00 -0.04 1.69 1.70 1otrA4 LYS 25 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1otrA4 LYS 25 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1otrA4 LYS 25 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1otrA4 SER 26 H -0.00 0.06 -0.35 -0.55 8.46 7.63 1otrA4 SER 26 HA -0.02 0.08 0.34 -0.75 4.49 4.14 1otrA4 SER 26 HB2 -0.01 0.04 0.07 -0.04 3.95 4.00 1otrA4 SER 26 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 1otrA4 LYS 27 H -0.03 0.23 -0.23 -0.55 8.42 7.84 1otrA4 LYS 27 HA -0.23 0.05 0.44 -0.75 4.32 3.82 1otrA4 LYS 27 HB2 0.02 0.14 0.10 -0.04 1.87 2.09 1otrA4 LYS 27 HB3 0.16 0.02 -0.04 -0.04 1.79 1.89 1otrA4 LYS 27 HG2 0.07 0.06 0.03 -0.04 1.46 1.57 1otrA4 LYS 27 HG3 -0.06 0.00 0.02 -0.04 1.46 1.38 1otrA4 LYS 27 HD2 -0.03 -0.15 0.01 -0.04 1.69 1.48 1otrA4 LYS 27 HD3 -0.00 -0.01 0.10 -0.04 1.68 1.72 1otrA4 LYS 27 HE2 0.00 0.05 0.03 -0.04 2.99 3.04 1otrA4 LYS 27 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1otrA4 LEU 28 H 0.02 0.38 -0.16 -0.55 8.37 8.06 1otrA4 LEU 28 HA 0.10 0.02 0.29 -0.75 4.35 4.00 1otrA4 LEU 28 HB2 0.03 0.10 0.08 -0.04 1.64 1.81 1otrA4 LEU 28 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.62 1otrA4 LEU 28 HG 0.03 0.06 -0.10 -0.04 1.64 1.59 1otrA4 LEU 28 HD13 0.12 -0.01 -0.36 -0.04 0.93 0.64 1otrA4 LEU 28 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1otrA4 GLN 29 H -0.01 0.52 -0.36 -0.55 8.47 8.07 1otrA4 GLN 29 HA -0.01 0.00 0.44 -0.75 4.36 4.04 1otrA4 GLN 29 HB2 -0.01 0.00 0.07 -0.04 2.15 2.17 1otrA4 GLN 29 HB3 -0.01 0.13 0.12 -0.04 2.02 2.22 1otrA4 GLN 29 HG2 0.04 0.01 -0.20 -0.04 2.40 2.20 1otrA4 GLN 29 HG3 0.06 -0.05 0.02 -0.04 2.39 2.38 1otrA4 GLN 29 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.94 1otrA4 GLN 29 HE22 0.07 -0.01 -0.03 -0.04 7.69 7.69 1otrA4 VAL 30 H -0.08 0.49 -0.05 -0.55 8.24 8.04 1otrA4 VAL 30 HA -0.05 0.01 0.44 -0.75 4.13 3.78 1otrA4 VAL 30 HB -0.35 0.03 0.24 -0.04 2.12 2.01 1otrA4 VAL 30 HG13 -0.15 -0.02 -0.10 -0.04 0.97 0.66 1otrA4 VAL 30 HG23 -0.09 0.04 0.06 -0.04 0.95 0.92 1otrA4 HIS 31 H -0.26 0.83 0.04 -0.55 8.41 8.48 1otrA4 HIS 31 HA -0.01 0.01 0.37 -0.75 4.63 4.26 1otrA4 HIS 31 HB2 -0.03 0.06 0.02 -0.04 3.26 3.28 1otrA4 HIS 31 HB3 -0.02 -0.03 -0.02 -0.04 3.20 3.09 1otrA4 HIS 31 HD2 -0.08 -0.08 -0.39 -0.04 6.97 6.38 1otrA4 HIS 31 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 1otrA4 LEU 32 H 0.08 0.47 -0.33 -0.55 8.37 8.05 1otrA4 LEU 32 HA 0.07 -0.00 0.32 -0.75 4.35 3.98 1otrA4 LEU 32 HB2 0.04 0.12 0.10 -0.04 1.64 1.85 1otrA4 LEU 32 HB3 0.04 0.10 0.15 -0.04 1.64 1.88 1otrA4 LEU 32 HG 0.10 -0.04 -0.25 -0.04 1.64 1.42 1otrA4 LEU 32 HD13 0.04 -0.03 -0.21 -0.04 0.93 0.69 1otrA4 LEU 32 HD23 -0.15 -0.01 -0.12 -0.04 0.89 0.58 1otrA4 LEU 33 H 0.06 0.59 -0.14 -0.55 8.37 8.34 1otrA4 LEU 33 HA 0.08 -0.04 0.40 -0.75 4.35 4.04 1otrA4 LEU 33 HB2 0.03 0.12 0.19 -0.04 1.64 1.94 1otrA4 LEU 33 HB3 0.03 -0.04 0.02 -0.04 1.64 1.60 1otrA4 LEU 33 HG 0.14 0.18 0.13 -0.04 1.64 2.05 1otrA4 LEU 33 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1otrA4 LEU 33 HD23 0.09 -0.03 0.01 -0.04 0.89 0.92 1otrA4 GLU 34 H 0.03 0.58 -0.12 -0.55 8.60 8.54 1otrA4 GLU 34 HA 0.02 0.03 0.46 -0.75 4.29 4.04 1otrA4 GLU 34 HB2 0.05 0.06 0.15 -0.04 2.09 2.31 1otrA4 GLU 34 HB3 0.03 -0.04 0.02 -0.04 1.99 1.96 1otrA4 GLU 34 HG2 -0.00 0.28 0.11 -0.04 2.34 2.69 1otrA4 GLU 34 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.22 1otrA4 ASN 35 H 0.05 0.66 -0.09 -0.55 8.53 8.61 1otrA4 ASN 35 HA 0.03 0.10 0.48 -0.75 4.76 4.61 1otrA4 ASN 35 HB2 0.05 0.07 0.16 -0.04 2.88 3.12 1otrA4 ASN 35 HB3 0.03 -0.13 0.17 -0.04 2.79 2.82 1otrA4 ASN 35 HD21 0.07 0.05 -0.05 -0.04 7.03 7.06 1otrA4 ASN 35 HD22 0.05 -0.05 0.00 -0.04 7.74 7.70 1otrA4 ASN 36 H 0.03 0.50 -0.92 -0.55 8.53 7.59 1otrA4 ASN 36 HA 0.02 0.08 0.29 -0.75 4.76 4.40 1otrA4 ASN 36 HB2 0.02 0.02 -0.01 -0.04 2.88 2.87 1otrA4 ASN 36 HB3 0.02 0.05 -0.02 -0.04 2.79 2.80 1otrA4 ASN 36 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 1otrA4 ASN 36 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1otrA4 ASN 37 H 0.06 0.43 -0.15 -0.55 8.53 8.32 1otrA4 ASN 37 HA 0.08 0.05 0.18 -0.75 4.76 4.31 1otrA4 ASN 37 HB2 0.10 -0.11 0.14 -0.04 2.88 2.97 1otrA4 ASN 37 HB3 0.12 -0.02 -0.04 -0.04 2.79 2.82 1otrA4 ASN 37 HD21 0.06 -0.10 0.09 -0.04 7.03 7.03 1otrA4 ASN 37 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 1otrA4 ASP 38 H 0.04 0.36 -0.43 -0.55 8.40 7.82 1otrA4 ASP 38 HA 0.03 0.10 0.84 -0.75 4.63 4.84 1otrA4 ASP 38 HB2 0.03 0.11 0.18 -0.04 2.71 2.99 1otrA4 ASP 38 HB3 0.02 -0.30 0.05 -0.04 2.70 2.43 1otrA4 LEU 39 H 0.03 0.21 0.20 -0.55 8.37 8.26 1otrA4 LEU 39 HA 0.04 0.13 0.54 -0.75 4.35 4.31 1otrA4 LEU 39 HB2 0.02 -0.03 0.17 -0.04 1.64 1.75 1otrA4 LEU 39 HB3 0.02 0.06 -0.00 -0.04 1.64 1.68 1otrA4 LEU 39 HG 0.02 0.06 0.05 -0.04 1.64 1.73 1otrA4 LEU 39 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1otrA4 LEU 39 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1otrA4 ASP 40 H 0.02 0.11 0.07 -0.55 8.40 8.05 1otrA4 ASP 40 HA 0.02 0.12 0.36 -0.75 4.63 4.38 1otrA4 ASP 40 HB2 0.01 0.08 0.01 -0.04 2.71 2.77 1otrA4 ASP 40 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 1otrA4 LEU 41 H 0.02 0.02 -0.32 -0.55 8.37 7.54 1otrA4 LEU 41 HA 0.01 0.12 0.40 -0.75 4.35 4.13 1otrA4 LEU 41 HB2 0.02 -0.02 0.06 -0.04 1.64 1.65 1otrA4 LEU 41 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 1otrA4 LEU 41 HG 0.01 -0.00 0.00 -0.04 1.64 1.61 1otrA4 LEU 41 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1otrA4 LEU 41 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.69 1otrA4 THR 42 H 0.03 0.31 -0.16 -0.55 8.28 7.91 1otrA4 THR 42 HA -0.01 0.04 0.34 -0.75 4.39 4.01 1otrA4 THR 42 HB 0.05 0.01 0.18 -0.04 4.32 4.52 1otrA4 THR 42 HG23 0.04 -0.04 -0.21 -0.04 1.22 0.97 1otrA4 ILE 43 H 0.06 0.44 -0.00 -0.55 8.25 8.20 1otrA4 ILE 43 HA 0.20 -0.01 0.35 -0.75 4.18 3.96 1otrA4 ILE 43 HB 0.07 0.14 0.05 -0.04 1.89 2.12 1otrA4 ILE 43 HG12 0.26 -0.02 0.01 -0.04 1.49 1.70 1otrA4 ILE 43 HG13 0.10 -0.01 0.14 -0.04 1.21 1.41 1otrA4 ILE 43 HG23 0.13 -0.02 -0.06 -0.04 0.93 0.95 1otrA4 ILE 43 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.79 1otrA4 GLY 44 H 0.04 0.28 -0.57 -0.55 8.43 7.63 1otrA4 GLY 44 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 1otrA4 GLY 44 HA3 0.02 0.16 0.35 -0.51 4.01 4.03 1otrA4 LEU 45 H -0.01 0.54 -0.16 -0.55 8.37 8.19 1otrA4 LEU 45 HA -0.03 0.03 0.47 -0.75 4.35 4.07 1otrA4 LEU 45 HB2 -0.04 0.02 0.12 -0.04 1.64 1.71 1otrA4 LEU 45 HB3 -0.10 0.08 0.12 -0.04 1.64 1.71 1otrA4 LEU 45 HG -0.06 -0.03 -0.01 -0.04 1.64 1.50 1otrA4 LEU 45 HD13 -0.12 -0.00 -0.20 -0.04 0.93 0.56 1otrA4 LEU 45 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.84 1otrA4 LEU 46 H -0.06 0.49 -0.13 -0.55 8.37 8.12 1otrA4 LEU 46 HA -0.21 -0.02 0.37 -0.75 4.35 3.73 1otrA4 LEU 46 HB2 -0.02 0.10 0.19 -0.04 1.64 1.87 1otrA4 LEU 46 HB3 -0.57 -0.01 -0.05 -0.04 1.64 0.98 1otrA4 LEU 46 HG -0.54 -0.04 -0.07 -0.04 1.64 0.95 1otrA4 LEU 46 HD13 -0.52 -0.02 -0.01 -0.04 0.93 0.34 1otrA4 LEU 46 HD23 -0.32 0.05 -0.05 -0.04 0.89 0.53 1otrA4 LEU 47 H 0.08 0.61 -0.17 -0.55 8.37 8.35 1otrA4 LEU 47 HA 0.15 -0.01 0.36 -0.75 4.35 4.09 1otrA4 LEU 47 HB2 0.05 0.14 0.06 -0.04 1.64 1.84 1otrA4 LEU 47 HB3 0.06 -0.06 0.03 -0.04 1.64 1.62 1otrA4 LEU 47 HG 0.13 0.31 0.05 -0.04 1.64 2.09 1otrA4 LEU 47 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1otrA4 LEU 47 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.95 1otrA4 LYS 48 H 0.00 0.28 -0.47 -0.55 8.42 7.68 1otrA4 LYS 48 HA 0.00 -0.00 0.34 -0.75 4.32 3.91 1otrA4 LYS 48 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.89 1otrA4 LYS 48 HB3 -0.02 0.24 0.14 -0.04 1.79 2.11 1otrA4 LYS 48 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1otrA4 LYS 48 HG3 -0.01 0.04 -0.16 -0.04 1.46 1.29 1otrA4 LYS 48 HD2 -0.00 0.03 0.05 -0.04 1.69 1.73 1otrA4 LYS 48 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 1otrA4 LYS 48 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 1otrA4 LYS 48 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.97 1otrA4 GLU 49 H -0.04 0.33 -0.26 -0.55 8.60 8.08 1otrA4 GLU 49 HA -0.04 -0.05 0.37 -0.75 4.29 3.81 1otrA4 GLU 49 HB2 -0.07 0.14 0.17 -0.04 2.09 2.29 1otrA4 GLU 49 HB3 -0.06 -0.10 0.03 -0.04 1.99 1.82 1otrA4 GLU 49 HG2 -0.12 0.15 0.14 -0.04 2.34 2.47 1otrA4 GLU 49 HG3 -0.17 -0.12 0.07 -0.04 2.34 2.07 1otrA4 ASN 50 H 0.00 0.20 -0.28 -0.55 8.53 7.91 1otrA4 ASN 50 HA 0.00 0.05 0.46 -0.75 4.76 4.51 1otrA4 ASN 50 HB2 0.02 -0.14 0.22 -0.04 2.88 2.94 1otrA4 ASN 50 HB3 0.03 -0.02 0.12 -0.04 2.79 2.88 1otrA4 ASN 50 HD21 0.08 -0.08 0.06 -0.04 7.03 7.05 1otrA4 ASN 50 HD22 0.08 -0.01 0.13 -0.04 7.74 7.90 1otrA4 ASP 51 H 0.01 0.10 0.10 -0.55 8.40 8.06 1otrA4 ASP 51 HA 0.01 -0.04 0.36 -0.75 4.63 4.20 1otrA4 ASP 51 HB2 0.00 0.48 0.06 -0.04 2.71 3.21 1otrA4 ASP 51 HB3 0.00 -0.12 0.08 -0.04 2.70 2.63 1otrA4 ASP 52 H 0.00 0.27 -1.13 -0.55 8.40 7.00 1otrA4 ASP 52 HA 0.00 -0.01 0.62 -0.75 4.63 4.49 1otrA4 ASP 52 HB2 0.00 0.02 0.07 -0.04 2.71 2.75 1otrA4 ASP 52 HB3 0.00 -0.07 -0.01 -0.04 2.70 2.57 1otrA4 LYS 53 H 0.00 -0.00 0.15 -0.55 8.42 8.02 1otrA4 LYS 53 HA 0.00 0.11 0.44 -0.75 4.32 4.12 1otrA4 LYS 53 HB2 0.00 -0.01 0.02 -0.04 1.87 1.85 1otrA4 LYS 53 HB3 0.00 0.18 -0.20 -0.04 1.79 1.73 1otrA4 LYS 53 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 1otrA4 LYS 53 HG3 0.00 0.01 -0.10 -0.04 1.46 1.33 1otrA4 LYS 53 HD2 0.00 -0.11 -0.22 -0.04 1.69 1.32 1otrA4 LYS 53 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 1otrA4 LYS 53 HE2 0.01 0.10 -0.11 -0.04 2.99 2.94 1otrA4 LYS 53 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.80 1otrA4 SER 54 H 0.00 0.12 0.11 -0.55 8.46 8.14 1otrA4 SER 54 HA 0.00 0.13 0.26 -0.75 4.49 4.13 1otrA4 SER 54 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 1otrA4 SER 54 HB3 0.00 0.03 0.10 -0.04 3.93 4.02