============================================================================= 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. HIS 27 0.900 -9.306 10.991 -23.599 -99.200 -91.000 TYR 34 0.840 -11.055 8.358 -33.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3he5A1 SER 0 HA -0.00 0.04 0.24 -0.75 4.49 4.02 3he5A1 SER 0 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 3he5A1 SER 0 HB3 -0.00 -0.09 0.11 -0.04 3.93 3.91 3he5A1 ASN 1 H -0.00 0.21 0.14 -0.55 8.53 8.34 3he5A1 ASN 1 HA -0.00 0.11 0.62 -0.75 4.76 4.73 3he5A1 ASN 1 HB2 -0.00 0.01 0.14 -0.04 2.88 2.99 3he5A1 ASN 1 HB3 -0.00 0.03 0.03 -0.04 2.79 2.81 3he5A1 ASN 1 HD21 -0.00 0.04 0.03 -0.04 7.03 7.06 3he5A1 ASN 1 HD22 -0.00 -0.00 0.08 -0.04 7.74 7.77 3he5A1 LEU 2 H -0.00 0.22 -0.13 -0.55 8.37 7.91 3he5A1 LEU 2 HA -0.00 0.10 0.54 -0.75 4.35 4.24 3he5A1 LEU 2 HB2 0.00 0.07 0.10 -0.04 1.64 1.77 3he5A1 LEU 2 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 3he5A1 LEU 2 HG -0.00 -0.08 0.01 -0.04 1.64 1.54 3he5A1 LEU 2 HD13 0.00 0.03 0.03 -0.04 0.93 0.94 3he5A1 LEU 2 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 3he5A1 VAL 3 H -0.00 0.24 -0.11 -0.55 8.24 7.82 3he5A1 VAL 3 HA 0.00 0.05 0.44 -0.75 4.13 3.87 3he5A1 VAL 3 HB 0.00 0.01 0.02 -0.04 2.12 2.11 3he5A1 VAL 3 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 3he5A1 VAL 3 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 3he5A1 ALA 4 H -0.00 0.38 -0.45 -0.55 8.40 7.78 3he5A1 ALA 4 HA -0.00 0.04 0.41 -0.75 4.34 4.03 3he5A1 ALA 4 HB3 -0.00 0.07 0.11 -0.04 1.41 1.55 3he5A1 GLN 5 H -0.00 0.40 -0.15 -0.55 8.47 8.17 3he5A1 GLN 5 HA -0.00 0.04 0.53 -0.75 4.36 4.17 3he5A1 GLN 5 HB2 -0.00 0.01 0.14 -0.04 2.15 2.26 3he5A1 GLN 5 HB3 -0.00 0.10 0.23 -0.04 2.02 2.30 3he5A1 GLN 5 HG2 -0.00 0.00 0.00 -0.04 2.40 2.36 3he5A1 GLN 5 HG3 0.00 0.01 -0.28 -0.04 2.39 2.08 3he5A1 GLN 5 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 3he5A1 GLN 5 HE22 0.00 0.02 -0.04 -0.04 7.69 7.63 3he5A1 LEU 6 H 0.00 0.62 -0.06 -0.55 8.37 8.39 3he5A1 LEU 6 HA 0.00 -0.00 0.44 -0.75 4.35 4.03 3he5A1 LEU 6 HB2 0.00 0.09 0.18 -0.04 1.64 1.87 3he5A1 LEU 6 HB3 0.00 -0.03 -0.00 -0.04 1.64 1.57 3he5A1 LEU 6 HG 0.00 0.09 0.05 -0.04 1.64 1.73 3he5A1 LEU 6 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 3he5A1 LEU 6 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 3he5A1 GLU 7 H -0.00 0.58 -0.24 -0.55 8.60 8.40 3he5A1 GLU 7 HA 0.00 0.00 0.50 -0.75 4.29 4.04 3he5A1 GLU 7 HB2 -0.00 0.12 0.13 -0.04 2.09 2.30 3he5A1 GLU 7 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 3he5A1 GLU 7 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 3he5A1 GLU 7 HG3 0.00 0.22 0.09 -0.04 2.34 2.61 3he5A1 ASN 8 H -0.00 0.39 -0.26 -0.55 8.53 8.12 3he5A1 ASN 8 HA -0.00 0.02 0.57 -0.75 4.76 4.60 3he5A1 ASN 8 HB2 -0.00 0.22 0.30 -0.04 2.88 3.36 3he5A1 ASN 8 HB3 -0.00 -0.07 0.03 -0.04 2.79 2.71 3he5A1 ASN 8 HD21 -0.00 -0.05 -0.06 -0.04 7.03 6.89 3he5A1 ASN 8 HD22 -0.00 -0.05 0.03 -0.04 7.74 7.68 3he5A1 GLU 9 H -0.00 0.69 0.03 -0.55 8.60 8.77 3he5A1 GLU 9 HA 0.00 -0.02 0.41 -0.75 4.29 3.92 3he5A1 GLU 9 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 3he5A1 GLU 9 HB3 0.00 0.14 0.20 -0.04 1.99 2.28 3he5A1 GLU 9 HG2 0.00 -0.03 -0.12 -0.04 2.34 2.16 3he5A1 GLU 9 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 3he5A1 VAL 10 H 0.00 0.62 -0.06 -0.55 8.24 8.25 3he5A1 VAL 10 HA 0.00 -0.01 0.42 -0.75 4.13 3.78 3he5A1 VAL 10 HB 0.00 0.13 0.14 -0.04 2.12 2.35 3he5A1 VAL 10 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 3he5A1 VAL 10 HG23 0.00 0.09 0.08 -0.04 0.95 1.08 3he5A1 ALA 11 H 0.00 0.45 -0.34 -0.55 8.40 7.97 3he5A1 ALA 11 HA 0.00 -0.01 0.45 -0.75 4.34 4.03 3he5A1 ALA 11 HB3 -0.00 0.02 0.15 -0.04 1.41 1.54 3he5A1 SER 12 H -0.00 0.72 0.07 -0.55 8.46 8.70 3he5A1 SER 12 HA -0.00 0.01 0.58 -0.75 4.49 4.33 3he5A1 SER 12 HB2 0.00 0.07 0.14 -0.04 3.95 4.12 3he5A1 SER 12 HB3 -0.00 -0.06 0.07 -0.04 3.93 3.89 3he5A1 LEU 13 H 0.00 0.69 -0.06 -0.55 8.37 8.45 3he5A1 LEU 13 HA 0.00 -0.01 0.45 -0.75 4.35 4.04 3he5A1 LEU 13 HB2 0.00 0.16 0.16 -0.04 1.64 1.92 3he5A1 LEU 13 HB3 0.00 -0.05 0.02 -0.04 1.64 1.56 3he5A1 LEU 13 HG 0.00 0.01 0.04 -0.04 1.64 1.65 3he5A1 LEU 13 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 3he5A1 LEU 13 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 3he5A1 GLU 14 H 0.00 0.50 -0.14 -0.55 8.60 8.41 3he5A1 GLU 14 HA 0.00 0.02 0.53 -0.75 4.29 4.08 3he5A1 GLU 14 HB2 0.00 0.10 0.21 -0.04 2.09 2.36 3he5A1 GLU 14 HB3 0.00 -0.05 0.01 -0.04 1.99 1.90 3he5A1 GLU 14 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 3he5A1 GLU 14 HG3 0.00 0.11 0.09 -0.04 2.34 2.50 3he5A1 ASN 15 H 0.00 0.49 -0.20 -0.55 8.53 8.27 3he5A1 ASN 15 HA -0.00 0.02 0.49 -0.75 4.76 4.52 3he5A1 ASN 15 HB2 -0.00 0.10 0.21 -0.04 2.88 3.15 3he5A1 ASN 15 HB3 -0.00 -0.06 0.06 -0.04 2.79 2.75 3he5A1 ASN 15 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.91 3he5A1 ASN 15 HD22 -0.00 -0.06 0.04 -0.04 7.74 7.68 3he5A1 GLU 16 H 0.00 0.57 0.02 -0.55 8.60 8.64 3he5A1 GLU 16 HA 0.00 0.01 0.44 -0.75 4.29 3.99 3he5A1 GLU 16 HB2 0.00 0.05 0.15 -0.04 2.09 2.26 3he5A1 GLU 16 HB3 0.00 0.06 0.15 -0.04 1.99 2.16 3he5A1 GLU 16 HG2 0.00 -0.02 -0.14 -0.04 2.34 2.14 3he5A1 GLU 16 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 3he5A1 ASN 17 H 0.00 0.56 -0.19 -0.55 8.53 8.36 3he5A1 ASN 17 HA 0.00 -0.01 0.47 -0.75 4.76 4.47 3he5A1 ASN 17 HB2 0.00 0.14 0.18 -0.04 2.88 3.16 3he5A1 ASN 17 HB3 0.00 -0.06 0.02 -0.04 2.79 2.71 3he5A1 ASN 17 HD21 0.00 -0.05 0.00 -0.04 7.03 6.95 3he5A1 ASN 17 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.68 3he5A1 GLU 18 H 0.00 0.60 -0.15 -0.55 8.60 8.51 3he5A1 GLU 18 HA 0.00 0.00 0.46 -0.75 4.29 4.00 3he5A1 GLU 18 HB2 0.00 0.01 0.15 -0.04 2.09 2.21 3he5A1 GLU 18 HB3 0.00 0.14 0.25 -0.04 1.99 2.34 3he5A1 GLU 18 HG2 0.00 -0.02 -0.31 -0.04 2.34 1.97 3he5A1 GLU 18 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 3he5A1 THR 19 H 0.00 0.53 -0.17 -0.55 8.28 8.09 3he5A1 THR 19 HA -0.00 0.05 0.64 -0.75 4.39 4.33 3he5A1 THR 19 HB 0.00 0.11 0.14 -0.04 4.32 4.53 3he5A1 THR 19 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.14 3he5A1 LEU 20 H 0.00 0.61 0.04 -0.55 8.37 8.48 3he5A1 LEU 20 HA 0.01 -0.00 0.50 -0.75 4.35 4.10 3he5A1 LEU 20 HB2 0.01 0.07 0.16 -0.04 1.64 1.83 3he5A1 LEU 20 HB3 0.01 0.08 0.16 -0.04 1.64 1.85 3he5A1 LEU 20 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 3he5A1 LEU 20 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 3he5A1 LEU 20 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 3he5A1 LYS 21 H 0.01 0.59 -0.26 -0.55 8.42 8.20 3he5A1 LYS 21 HA 0.01 0.02 0.55 -0.75 4.32 4.15 3he5A1 LYS 21 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 3he5A1 LYS 21 HB3 0.01 0.12 0.16 -0.04 1.79 2.03 3he5A1 LYS 21 HG2 0.01 0.00 -0.32 -0.04 1.46 1.11 3he5A1 LYS 21 HG3 0.01 -0.06 0.07 -0.04 1.46 1.43 3he5A1 LYS 21 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3he5A1 LYS 21 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 3he5A1 LYS 21 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 3he5A1 LYS 21 HE3 0.01 0.01 0.00 -0.04 2.99 2.96 3he5A1 LYS 22 H 0.01 0.34 -0.28 -0.55 8.42 7.93 3he5A1 LYS 22 HA 0.02 0.03 0.61 -0.75 4.32 4.23 3he5A1 LYS 22 HB2 0.00 0.12 0.28 -0.04 1.87 2.23 3he5A1 LYS 22 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 3he5A1 LYS 22 HG2 0.01 -0.06 0.07 -0.04 1.46 1.43 3he5A1 LYS 22 HG3 0.00 0.19 0.13 -0.04 1.46 1.74 3he5A1 LYS 22 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.68 3he5A1 LYS 22 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 3he5A1 LYS 22 HE2 -0.00 0.09 -0.07 -0.04 2.99 2.96 3he5A1 LYS 22 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3he5A1 LYS 23 H 0.02 0.68 0.03 -0.55 8.42 8.59 3he5A1 LYS 23 HA 0.06 0.02 0.48 -0.75 4.32 4.13 3he5A1 LYS 23 HB2 0.02 0.10 0.17 -0.04 1.87 2.12 3he5A1 LYS 23 HB3 0.04 -0.04 0.05 -0.04 1.79 1.79 3he5A1 LYS 23 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 3he5A1 LYS 23 HG3 0.01 0.17 0.06 -0.04 1.46 1.65 3he5A1 LYS 23 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 3he5A1 LYS 23 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 3he5A1 LYS 23 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 3he5A1 LYS 23 HE3 0.01 0.03 0.04 -0.04 2.99 3.04 3he5A1 ASN 24 H 0.03 0.43 -0.33 -0.55 8.53 8.12 3he5A1 ASN 24 HA 0.02 0.02 0.59 -0.75 4.76 4.64 3he5A1 ASN 24 HB2 0.02 0.16 0.18 -0.04 2.88 3.20 3he5A1 ASN 24 HB3 0.01 -0.05 0.00 -0.04 2.79 2.72 3he5A1 ASN 24 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.95 3he5A1 ASN 24 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 3he5A1 LEU 25 H 0.03 0.56 -0.03 -0.55 8.37 8.39 3he5A1 LEU 25 HA 0.02 0.01 0.43 -0.75 4.35 4.05 3he5A1 LEU 25 HB2 0.04 0.10 0.22 -0.04 1.64 1.96 3he5A1 LEU 25 HB3 0.03 -0.05 0.09 -0.04 1.64 1.66 3he5A1 LEU 25 HG 0.02 0.23 0.18 -0.04 1.64 2.02 3he5A1 LEU 25 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 3he5A1 LEU 25 HD23 0.01 -0.02 0.05 -0.04 0.89 0.88 3he5A1 HIS 26 H 0.12 0.43 -0.50 -0.55 8.41 7.91 3he5A1 HIS 26 HA -0.00 0.04 0.60 -0.75 4.63 4.51 3he5A1 HIS 26 HB2 -0.01 0.03 0.09 -0.04 3.26 3.33 3he5A1 HIS 26 HB3 -0.01 0.18 0.17 -0.04 3.20 3.49 3he5A1 HIS 26 HD2 -0.01 0.04 -0.03 -0.04 6.97 6.92 3he5A1 HIS 26 HE1 -0.05 0.00 -0.01 -0.04 7.75 7.65 3he5A1 LYS 27 H 0.01 0.49 0.03 -0.55 8.42 8.39 3he5A1 LYS 27 HA -0.17 -0.00 0.56 -0.75 4.32 3.94 3he5A1 LYS 27 HB2 -0.01 0.13 0.21 -0.04 1.87 2.16 3he5A1 LYS 27 HB3 -0.03 -0.06 0.09 -0.04 1.79 1.75 3he5A1 LYS 27 HG2 -0.02 -0.06 0.09 -0.04 1.46 1.43 3he5A1 LYS 27 HG3 0.02 0.27 0.17 -0.04 1.46 1.89 3he5A1 LYS 27 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 3he5A1 LYS 27 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 3he5A1 LYS 27 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3he5A1 LYS 27 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 3he5A1 LYS 28 H -0.02 0.45 -0.50 -0.55 8.42 7.79 3he5A1 LYS 28 HA -0.02 0.02 0.55 -0.75 4.32 4.12 3he5A1 LYS 28 HB2 0.00 0.13 0.18 -0.04 1.87 2.14 3he5A1 LYS 28 HB3 0.00 -0.03 0.00 -0.04 1.79 1.73 3he5A1 LYS 28 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 3he5A1 LYS 28 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.40 3he5A1 LYS 28 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 3he5A1 LYS 28 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 3he5A1 LYS 28 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 3he5A1 LYS 28 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 3he5A1 ASP 29 H -0.05 0.36 -0.07 -0.55 8.40 8.10 3he5A1 ASP 29 HA 0.01 0.04 0.64 -0.75 4.63 4.56 3he5A1 ASP 29 HB2 -0.03 0.12 0.25 -0.04 2.71 3.01 3he5A1 ASP 29 HB3 0.01 -0.05 0.06 -0.04 2.70 2.69 3he5A1 LEU 30 H -0.21 0.66 -0.06 -0.55 8.37 8.22 3he5A1 LEU 30 HA -0.07 0.01 0.45 -0.75 4.35 3.99 3he5A1 LEU 30 HB2 -0.30 0.01 0.13 -0.04 1.64 1.44 3he5A1 LEU 30 HB3 -0.16 0.14 0.23 -0.04 1.64 1.82 3he5A1 LEU 30 HG -0.02 -0.00 -0.24 -0.04 1.64 1.34 3he5A1 LEU 30 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 3he5A1 LEU 30 HD23 -0.06 -0.00 0.02 -0.04 0.89 0.81 3he5A1 ILE 31 H -0.03 0.53 -0.21 -0.55 8.25 7.98 3he5A1 ILE 31 HA 0.01 -0.01 0.43 -0.75 4.18 3.87 3he5A1 ILE 31 HB -0.01 0.13 0.19 -0.04 1.89 2.16 3he5A1 ILE 31 HG12 -0.01 -0.08 0.06 -0.04 1.49 1.43 3he5A1 ILE 31 HG13 -0.02 0.32 0.19 -0.04 1.21 1.65 3he5A1 ILE 31 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 3he5A1 ILE 31 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 3he5A1 ALA 32 H 0.02 0.48 -0.17 -0.55 8.40 8.18 3he5A1 ALA 32 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 3he5A1 ALA 32 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 3he5A1 TYR 33 H 0.14 0.42 -0.43 -0.55 8.29 7.86 3he5A1 TYR 33 HA -0.01 0.01 0.46 -0.75 4.56 4.27 3he5A1 TYR 33 HB2 -0.02 0.04 0.12 -0.04 3.06 3.16 3he5A1 TYR 33 HB3 -0.03 0.27 0.26 -0.04 2.98 3.44 3he5A1 TYR 33 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.06 3he5A1 TYR 33 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 3he5A1 LEU 34 H 0.11 0.60 0.10 -0.55 8.37 8.63 3he5A1 LEU 34 HA -0.07 0.02 0.54 -0.75 4.35 4.08 3he5A1 LEU 34 HB2 0.02 0.09 0.13 -0.04 1.64 1.84 3he5A1 LEU 34 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 3he5A1 LEU 34 HG 0.14 0.22 0.11 -0.04 1.64 2.07 3he5A1 LEU 34 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 3he5A1 LEU 34 HD23 0.12 -0.02 0.02 -0.04 0.89 0.97 3he5A1 GLU 35 H -0.02 0.61 -0.22 -0.55 8.60 8.42 3he5A1 GLU 35 HA -0.03 0.01 0.54 -0.75 4.29 4.05 3he5A1 GLU 35 HB2 -0.01 0.12 0.16 -0.04 2.09 2.32 3he5A1 GLU 35 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 3he5A1 GLU 35 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.26 3he5A1 GLU 35 HG3 -0.01 0.09 0.03 -0.04 2.34 2.42 3he5A1 LYS 36 H -0.09 0.53 -0.12 -0.55 8.42 8.19 3he5A1 LYS 36 HA -0.06 0.02 0.55 -0.75 4.32 4.07 3he5A1 LYS 36 HB2 -0.06 0.04 0.15 -0.04 1.87 1.96 3he5A1 LYS 36 HB3 -0.17 0.14 0.17 -0.04 1.79 1.88 3he5A1 LYS 36 HG2 -0.10 -0.03 -0.07 -0.04 1.46 1.22 3he5A1 LYS 36 HG3 -0.05 -0.03 0.08 -0.04 1.46 1.41 3he5A1 LYS 36 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 3he5A1 LYS 36 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.55 3he5A1 LYS 36 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3he5A1 LYS 36 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 3he5A1 GLU 37 H -0.21 0.35 -0.35 -0.55 8.60 7.84 3he5A1 GLU 37 HA -0.16 0.05 0.52 -0.75 4.29 3.94 3he5A1 GLU 37 HB2 -0.14 0.22 0.28 -0.04 2.09 2.41 3he5A1 GLU 37 HB3 -0.11 -0.06 0.01 -0.04 1.99 1.80 3he5A1 GLU 37 HG2 -0.68 0.42 0.13 -0.04 2.34 2.17 3he5A1 GLU 37 HG3 -0.28 -0.07 0.02 -0.04 2.34 1.97 3he5A1 ILE 38 H -0.07 0.64 0.05 -0.55 8.25 8.32 3he5A1 ILE 38 HA -0.03 0.01 0.48 -0.75 4.18 3.88 3he5A1 ILE 38 HB -0.03 0.12 0.22 -0.04 1.89 2.15 3he5A1 ILE 38 HG12 -0.02 -0.05 0.07 -0.04 1.49 1.45 3he5A1 ILE 38 HG13 -0.03 0.06 0.12 -0.04 1.21 1.32 3he5A1 ILE 38 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 3he5A1 ILE 38 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 3he5A1 ALA 39 H -0.05 0.49 -0.29 -0.55 8.40 8.01 3he5A1 ALA 39 HA -0.02 0.01 0.40 -0.75 4.34 3.97 3he5A1 ALA 39 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 3he5A1 ASN 40 H -0.05 0.37 -0.36 -0.55 8.53 7.93 3he5A1 ASN 40 HA -0.03 0.08 0.70 -0.75 4.76 4.76 3he5A1 ASN 40 HB2 -0.06 0.13 0.17 -0.04 2.88 3.09 3he5A1 ASN 40 HB3 -0.03 -0.05 0.05 -0.04 2.79 2.72 3he5A1 ASN 40 HD21 -0.04 -0.07 0.01 -0.04 7.03 6.89 3he5A1 ASN 40 HD22 -0.06 -0.01 0.01 -0.04 7.74 7.64 3he5A1 LEU 41 H -0.04 0.46 -0.08 -0.55 8.37 8.17 3he5A1 LEU 41 HA -0.02 0.07 0.70 -0.75 4.35 4.35 3he5A1 LEU 41 HB2 -0.03 0.07 0.25 -0.04 1.64 1.89 3he5A1 LEU 41 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 3he5A1 LEU 41 HG -0.03 0.07 0.02 -0.04 1.64 1.66 3he5A1 LEU 41 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 3he5A1 LEU 41 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 3he5A1 ARG 42 H -0.02 0.62 -0.05 -0.55 8.46 8.46 3he5A1 ARG 42 HA -0.01 0.00 0.46 -0.75 4.34 4.03 3he5A1 ARG 42 HB2 -0.02 0.09 0.14 -0.04 1.90 2.07 3he5A1 ARG 42 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.75 3he5A1 ARG 42 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.58 3he5A1 ARG 42 HG3 -0.02 0.17 0.13 -0.04 1.67 1.92 3he5A1 ARG 42 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 3he5A1 ARG 42 HD3 -0.02 0.00 -0.13 -0.04 3.22 3.04 3he5A1 LYS 43 H -0.02 0.45 -0.16 -0.55 8.42 8.14 3he5A1 LYS 43 HA -0.01 0.05 0.42 -0.75 4.32 4.02 3he5A1 LYS 43 HB2 -0.02 0.05 0.14 -0.04 1.87 2.00 3he5A1 LYS 43 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 3he5A1 LYS 43 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.44 3he5A1 LYS 43 HG3 -0.01 0.09 0.13 -0.04 1.46 1.62 3he5A1 LYS 43 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 3he5A1 LYS 43 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 3he5A1 LYS 43 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 3he5A1 LYS 43 HE3 -0.01 0.04 0.00 -0.04 2.99 2.97 3he5A1 LYS 44 H -0.01 0.24 -0.93 -0.55 8.42 7.16 3he5A1 LYS 44 HA -0.01 0.04 0.42 -0.75 4.32 4.03 3he5A1 LYS 44 HB2 -0.01 0.48 0.22 -0.04 1.87 2.52 3he5A1 LYS 44 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 3he5A1 LYS 44 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.38 3he5A1 LYS 44 HG3 -0.01 0.17 0.08 -0.04 1.46 1.66 3he5A1 LYS 44 HD2 -0.01 -0.00 0.11 -0.04 1.69 1.74 3he5A1 LYS 44 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 3he5A1 LYS 44 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 3he5A1 LYS 44 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 3he5A1 ILE 45 H -0.01 0.23 0.08 -0.55 8.25 8.00 3he5A1 ILE 45 HA -0.01 0.06 0.58 -0.75 4.18 4.07 3he5A1 ILE 45 HB -0.01 0.04 0.07 -0.04 1.89 1.95 3he5A1 ILE 45 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.44 3he5A1 ILE 45 HG13 -0.01 -0.02 0.01 -0.04 1.21 1.16 3he5A1 ILE 45 HG23 -0.00 -0.02 0.01 -0.04 0.93 0.88 3he5A1 ILE 45 HD13 -0.01 0.03 0.07 -0.04 0.88 0.94 3he5A1 GLU 46 H -0.01 0.57 -0.28 -0.55 8.60 8.33 3he5A1 GLU 46 HA -0.01 0.13 0.49 -0.75 4.29 4.15 3he5A1 GLU 46 HB2 -0.01 -0.05 -0.01 -0.04 2.09 1.98 3he5A1 GLU 46 HB3 -0.01 0.03 -0.23 -0.04 1.99 1.74 3he5A1 GLU 46 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.31 3he5A1 GLU 46 HG3 -0.01 -0.03 -0.11 -0.04 2.34 2.16