============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 -17.584 5.100 -3.333 -99.200 -91.000 TYR 10 0.840 0.102 9.001 4.244 -99.200 -91.000 TYR 13 0.840 4.312 4.770 2.862 -99.200 -91.000 HIS 22 0.900 -10.668 2.593 6.054 -99.200 -91.000 TYR 29 0.840 -5.621 5.508 6.961 -99.200 -91.000 TYR 37 0.840 8.465 -5.287 -6.718 -99.200 -91.000 HIS 44 0.900 16.023 -4.466 -2.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gk5A1 ASN 1 HA -0.00 -0.04 0.14 -0.75 4.76 4.11 1gk5A1 ASN 1 HB2 -0.02 -0.02 0.14 -0.04 2.88 2.94 1gk5A1 ASN 1 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.80 1gk5A1 ASN 1 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1gk5A1 ASN 1 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 1gk5A1 SER 2 H -0.03 0.38 0.18 -0.55 8.46 8.44 1gk5A1 SER 2 HA -0.34 0.06 0.46 -0.75 4.49 3.91 1gk5A1 SER 2 HB2 -0.14 0.12 -0.36 -0.04 3.95 3.52 1gk5A1 SER 2 HB3 -0.13 -0.02 -0.12 -0.04 3.93 3.62 1gk5A1 TYR 3 H -0.88 0.18 0.02 -0.55 8.29 7.05 1gk5A1 TYR 3 HA 0.02 0.21 0.95 -0.75 4.56 4.99 1gk5A1 TYR 3 HB2 0.02 -0.02 0.12 -0.04 3.06 3.13 1gk5A1 TYR 3 HB3 0.03 0.04 0.02 -0.04 2.98 3.02 1gk5A1 TYR 3 HD2 0.01 0.03 -0.04 -0.04 7.15 7.12 1gk5A1 TYR 3 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 1gk5A1 PRO 4 HA -0.01 0.02 0.33 -0.51 4.44 4.27 1gk5A1 PRO 4 HB2 -0.00 0.05 0.04 -0.04 2.28 2.33 1gk5A1 PRO 4 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 1gk5A1 PRO 4 HG2 -0.01 0.05 0.01 -0.04 2.03 2.05 1gk5A1 PRO 4 HG3 -0.03 0.02 0.01 -0.04 2.03 1.99 1gk5A1 PRO 4 HD2 0.05 0.11 0.14 -0.04 3.68 3.93 1gk5A1 PRO 4 HD3 -0.02 0.14 -0.49 -0.04 3.65 3.25 1gk5A1 GLY 5 H 0.07 -0.03 -0.33 -0.55 8.43 7.60 1gk5A1 GLY 5 HA2 0.05 0.20 0.59 -0.51 4.01 4.34 1gk5A1 GLY 5 HA3 0.07 -0.07 0.25 -0.51 4.01 3.76 1gk5A1 CYS 6 H 0.01 0.05 0.11 -0.55 8.50 8.12 1gk5A1 CYS 6 HA -0.10 0.05 0.39 -0.75 4.58 4.16 1gk5A1 CYS 6 HB2 -0.02 -0.02 0.12 -0.04 2.97 3.01 1gk5A1 CYS 6 HB3 -0.12 0.09 0.07 -0.04 2.97 2.97 1gk5A1 PRO 7 HA -0.12 0.18 0.43 -0.51 4.44 4.42 1gk5A1 PRO 7 HB2 -0.22 -0.15 0.03 -0.04 2.28 1.89 1gk5A1 PRO 7 HB3 -0.24 0.12 0.09 -0.04 2.02 1.95 1gk5A1 PRO 7 HG2 -0.72 -0.07 0.04 -0.04 2.03 1.24 1gk5A1 PRO 7 HG3 -0.82 0.10 0.05 -0.04 2.03 1.31 1gk5A1 PRO 7 HD2 -0.39 0.04 0.21 -0.04 3.68 3.50 1gk5A1 PRO 7 HD3 -0.45 0.20 0.17 -0.04 3.65 3.54 1gk5A1 SER 8 H -0.05 0.21 0.07 -0.55 8.46 8.14 1gk5A1 SER 8 HA -0.02 0.14 0.87 -0.75 4.49 4.73 1gk5A1 SER 8 HB2 -0.02 0.12 -0.05 -0.04 3.95 3.96 1gk5A1 SER 8 HB3 -0.01 0.03 0.18 -0.04 3.93 4.09 1gk5A1 SER 9 H 0.02 0.03 -0.10 -0.55 8.46 7.87 1gk5A1 SER 9 HA 0.04 0.26 0.83 -0.75 4.49 4.86 1gk5A1 SER 9 HB2 0.04 0.07 0.10 -0.04 3.95 4.12 1gk5A1 SER 9 HB3 0.02 0.05 -0.09 -0.04 3.93 3.87 1gk5A1 TYR 10 H 0.18 -0.06 0.01 -0.55 8.29 7.87 1gk5A1 TYR 10 HA -0.05 0.18 0.45 -0.75 4.56 4.40 1gk5A1 TYR 10 HB2 -0.04 -0.04 0.04 -0.04 3.06 2.97 1gk5A1 TYR 10 HB3 0.00 0.01 -0.08 -0.04 2.98 2.88 1gk5A1 TYR 10 HD2 -0.22 -0.08 -0.11 -0.04 7.15 6.70 1gk5A1 TYR 10 HE2 -0.24 0.02 -0.03 -0.04 6.85 6.56 1gk5A1 ASP 11 H 0.11 -0.07 -0.43 -0.55 8.40 7.46 1gk5A1 ASP 11 HA 0.05 0.02 0.16 -0.75 4.63 4.11 1gk5A1 ASP 11 HB2 0.04 0.02 -0.45 -0.04 2.71 2.28 1gk5A1 ASP 11 HB3 0.06 0.19 0.36 -0.04 2.70 3.27 1gk5A1 GLY 12 H 0.07 0.00 -0.04 -0.55 8.43 7.92 1gk5A1 GLY 12 HA2 0.04 0.07 0.26 -0.51 4.01 3.86 1gk5A1 GLY 12 HA3 0.07 -0.03 0.25 -0.51 4.01 3.79 1gk5A1 TYR 13 H 0.25 -0.11 -0.36 -0.55 8.29 7.52 1gk5A1 TYR 13 HA 0.04 0.18 0.24 -0.75 4.56 4.27 1gk5A1 TYR 13 HB2 0.23 -0.03 -0.04 -0.04 3.06 3.18 1gk5A1 TYR 13 HB3 0.13 -0.16 0.04 -0.04 2.98 2.95 1gk5A1 TYR 13 HD2 0.06 0.03 -0.07 -0.04 7.15 7.13 1gk5A1 TYR 13 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.80 1gk5A1 CYS 14 H 0.17 -0.05 -0.13 -0.55 8.50 7.94 1gk5A1 CYS 14 HA -0.13 0.04 0.34 -0.75 4.58 4.08 1gk5A1 CYS 14 HB2 0.02 0.06 -0.08 -0.04 2.97 2.92 1gk5A1 CYS 14 HB3 0.00 0.06 -0.12 -0.04 2.97 2.87 1gk5A1 LEU 15 H -0.12 0.26 0.10 -0.55 8.37 8.05 1gk5A1 LEU 15 HA -0.07 0.09 0.79 -0.75 4.35 4.41 1gk5A1 LEU 15 HB2 -0.11 0.13 -0.09 -0.04 1.64 1.53 1gk5A1 LEU 15 HB3 -0.08 -0.13 0.09 -0.04 1.64 1.48 1gk5A1 LEU 15 HG -0.14 0.04 0.07 -0.04 1.64 1.57 1gk5A1 LEU 15 HD13 -0.08 -0.03 0.03 -0.04 0.93 0.81 1gk5A1 LEU 15 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.65 1gk5A1 ASN 16 H -0.13 0.09 0.07 -0.55 8.53 8.02 1gk5A1 ASN 16 HA -0.21 -0.07 0.37 -0.75 4.76 4.09 1gk5A1 ASN 16 HB2 -0.61 0.27 -0.16 -0.04 2.88 2.34 1gk5A1 ASN 16 HB3 -1.07 -0.07 0.07 -0.04 2.79 1.68 1gk5A1 ASN 16 HD21 -0.20 0.38 -0.04 -0.04 7.03 7.14 1gk5A1 ASN 16 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.67 1gk5A1 GLY 17 H -0.10 0.04 -0.02 -0.55 8.43 7.80 1gk5A1 GLY 17 HA2 -0.08 0.02 0.36 -0.51 4.01 3.80 1gk5A1 GLY 17 HA3 -0.05 -0.03 0.24 -0.51 4.01 3.66 1gk5A1 GLY 18 H -0.05 0.03 -0.35 -0.55 8.43 7.51 1gk5A1 GLY 18 HA2 -0.03 -0.04 -0.08 -0.51 4.01 3.35 1gk5A1 GLY 18 HA3 -0.03 0.38 0.72 -0.51 4.01 4.57 1gk5A1 VAL 19 H -0.00 0.47 0.06 -0.55 8.24 8.22 1gk5A1 VAL 19 HA 0.01 0.10 0.76 -0.75 4.13 4.24 1gk5A1 VAL 19 HB 0.01 0.01 0.14 -0.04 2.12 2.24 1gk5A1 VAL 19 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1gk5A1 VAL 19 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.77 1gk5A1 CYS 20 H 0.02 0.17 0.16 -0.55 8.50 8.30 1gk5A1 CYS 20 HA 0.06 0.06 0.44 -0.75 4.58 4.39 1gk5A1 CYS 20 HB2 0.02 0.03 0.14 -0.04 2.97 3.13 1gk5A1 CYS 20 HB3 0.03 -0.03 0.09 -0.04 2.97 3.02 1gk5A1 MET 21 H 0.09 0.57 0.33 -0.55 8.47 8.91 1gk5A1 MET 21 HA 0.06 0.10 0.82 -0.75 4.52 4.75 1gk5A1 MET 21 HB2 0.03 0.10 -0.17 -0.04 2.15 2.07 1gk5A1 MET 21 HB3 0.04 -0.06 0.05 -0.04 2.03 2.02 1gk5A1 MET 21 HG2 0.01 -0.03 -0.07 -0.04 2.63 2.49 1gk5A1 MET 21 HG3 0.00 -0.01 -0.19 -0.04 2.56 2.32 1gk5A1 MET 21 HE3 0.01 0.01 -0.11 -0.04 2.10 1.96 1gk5A1 HIS 22 H 0.15 0.17 0.07 -0.55 8.41 8.26 1gk5A1 HIS 22 HA 0.03 0.12 0.76 -0.75 4.63 4.80 1gk5A1 HIS 22 HB2 0.16 0.00 0.00 -0.04 3.26 3.39 1gk5A1 HIS 22 HB3 0.05 -0.03 0.13 -0.04 3.20 3.31 1gk5A1 HIS 22 HD2 -0.30 0.19 -0.13 -0.04 6.97 6.69 1gk5A1 HIS 22 HE1 -0.01 0.01 -0.09 -0.04 7.75 7.62 1gk5A1 ILE 23 H -0.07 0.40 0.27 -0.55 8.25 8.31 1gk5A1 ILE 23 HA -0.22 0.09 0.70 -0.75 4.18 4.01 1gk5A1 ILE 23 HB -0.09 -0.02 0.12 -0.04 1.89 1.87 1gk5A1 ILE 23 HG12 -0.06 0.03 -0.13 -0.04 1.49 1.30 1gk5A1 ILE 23 HG13 -0.02 0.14 -0.02 -0.04 1.21 1.26 1gk5A1 ILE 23 HG23 -0.08 -0.04 -0.03 -0.04 0.93 0.74 1gk5A1 ILE 23 HD13 -0.02 -0.00 -0.04 -0.04 0.88 0.78 1gk5A1 GLU 24 H -0.29 0.20 0.18 -0.55 8.60 8.15 1gk5A1 GLU 24 HA -0.22 0.15 0.44 -0.75 4.29 3.90 1gk5A1 GLU 24 HB2 -0.19 0.04 0.13 -0.04 2.09 2.03 1gk5A1 GLU 24 HB3 -0.10 -0.03 0.06 -0.04 1.99 1.89 1gk5A1 GLU 24 HG2 -0.02 0.01 0.01 -0.04 2.34 2.29 1gk5A1 GLU 24 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1gk5A1 SER 25 H -0.10 -0.01 -0.09 -0.55 8.46 7.71 1gk5A1 SER 25 HA -0.04 0.15 0.40 -0.75 4.49 4.24 1gk5A1 SER 25 HB2 -0.03 0.09 0.04 -0.04 3.95 4.01 1gk5A1 SER 25 HB3 -0.04 0.04 0.10 -0.04 3.93 3.99 1gk5A1 LEU 26 H -0.05 0.04 -0.02 -0.55 8.37 7.80 1gk5A1 LEU 26 HA -0.03 0.06 0.28 -0.75 4.35 3.91 1gk5A1 LEU 26 HB2 -0.04 -0.09 0.04 -0.04 1.64 1.51 1gk5A1 LEU 26 HB3 -0.03 0.04 -0.12 -0.04 1.64 1.49 1gk5A1 LEU 26 HG -0.01 0.01 -0.00 -0.04 1.64 1.59 1gk5A1 LEU 26 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 1gk5A1 LEU 26 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 1gk5A1 ASP 27 H -0.08 -0.06 -1.14 -0.55 8.40 6.57 1gk5A1 ASP 27 HA -0.04 0.08 0.26 -0.75 4.63 4.17 1gk5A1 ASP 27 HB2 -0.03 0.15 -0.41 -0.04 2.71 2.38 1gk5A1 ASP 27 HB3 -0.03 -0.11 0.32 -0.04 2.70 2.83 1gk5A1 SER 28 H -0.11 0.13 -0.04 -0.55 8.46 7.88 1gk5A1 SER 28 HA -0.27 0.19 0.68 -0.75 4.49 4.34 1gk5A1 SER 28 HB2 -0.04 0.16 -0.34 -0.04 3.95 3.69 1gk5A1 SER 28 HB3 -0.03 -0.06 -0.15 -0.04 3.93 3.65 1gk5A1 TYR 29 H 0.06 0.22 0.14 -0.55 8.29 8.16 1gk5A1 TYR 29 HA 0.07 0.14 1.01 -0.75 4.56 5.03 1gk5A1 TYR 29 HB2 0.00 0.00 0.12 -0.04 3.06 3.15 1gk5A1 TYR 29 HB3 -0.03 0.00 0.00 -0.04 2.98 2.91 1gk5A1 TYR 29 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 1gk5A1 TYR 29 HE2 -0.15 0.03 -0.07 -0.04 6.85 6.61 1gk5A1 THR 30 H 0.14 0.46 0.28 -0.55 8.28 8.60 1gk5A1 THR 30 HA 0.13 0.17 0.86 -0.75 4.39 4.79 1gk5A1 THR 30 HB 0.07 0.03 0.09 -0.04 4.32 4.47 1gk5A1 THR 30 HG23 0.05 0.04 -0.34 -0.04 1.22 0.93 1gk5A1 CYS 31 H 0.10 0.23 0.17 -0.55 8.50 8.45 1gk5A1 CYS 31 HA 0.06 0.25 0.87 -0.75 4.58 5.01 1gk5A1 CYS 31 HB2 0.12 -0.05 -0.07 -0.04 2.97 2.93 1gk5A1 CYS 31 HB3 0.05 0.11 -0.21 -0.04 2.97 2.87 1gk5A1 ASN 32 H 0.03 0.37 0.17 -0.55 8.53 8.55 1gk5A1 ASN 32 HA 0.03 0.10 0.83 -0.75 4.76 4.97 1gk5A1 ASN 32 HB2 0.02 0.02 0.10 -0.04 2.88 2.97 1gk5A1 ASN 32 HB3 0.01 -0.00 0.06 -0.04 2.79 2.82 1gk5A1 ASN 32 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.91 1gk5A1 ASN 32 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 1gk5A1 CYS 33 H 0.03 0.14 0.23 -0.55 8.50 8.34 1gk5A1 CYS 33 HA -0.01 0.42 0.99 -0.75 4.58 5.22 1gk5A1 CYS 33 HB2 0.04 -0.07 0.06 -0.04 2.97 2.96 1gk5A1 CYS 33 HB3 0.06 0.09 0.07 -0.04 2.97 3.15 1gk5A1 VAL 34 H 0.05 0.24 0.18 -0.55 8.24 8.16 1gk5A1 VAL 34 HA 0.06 0.10 0.67 -0.75 4.13 4.20 1gk5A1 VAL 34 HB 0.21 0.06 -0.01 -0.04 2.12 2.33 1gk5A1 VAL 34 HG13 0.06 -0.07 0.11 -0.04 0.97 1.02 1gk5A1 VAL 34 HG23 0.02 0.04 0.04 -0.04 0.95 1.00 1gk5A1 ILE 35 H 0.06 0.10 0.17 -0.55 8.25 8.03 1gk5A1 ILE 35 HA 0.04 0.10 0.53 -0.75 4.18 4.10 1gk5A1 ILE 35 HB 0.02 -0.01 0.15 -0.04 1.89 2.01 1gk5A1 ILE 35 HG12 0.03 -0.02 0.11 -0.04 1.49 1.56 1gk5A1 ILE 35 HG13 0.01 0.02 0.05 -0.04 1.21 1.25 1gk5A1 ILE 35 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.83 1gk5A1 ILE 35 HD13 0.03 0.02 -0.04 -0.04 0.88 0.85 1gk5A1 GLY 36 H -0.00 0.21 0.12 -0.55 8.43 8.21 1gk5A1 GLY 36 HA2 -0.23 0.16 0.73 -0.51 4.01 4.16 1gk5A1 GLY 36 HA3 -0.11 0.13 0.24 -0.51 4.01 3.76 1gk5A1 TYR 37 H 0.11 0.36 -0.23 -0.55 8.29 7.98 1gk5A1 TYR 37 HA 0.01 0.10 0.91 -0.75 4.56 4.83 1gk5A1 TYR 37 HB2 -0.00 0.06 0.09 -0.04 3.06 3.17 1gk5A1 TYR 37 HB3 -0.00 0.07 0.03 -0.04 2.98 3.05 1gk5A1 TYR 37 HD2 -0.02 0.15 -0.24 -0.04 7.15 7.00 1gk5A1 TYR 37 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.66 1gk5A1 SER 38 H 0.16 0.04 0.19 -0.55 8.46 8.30 1gk5A1 SER 38 HA 0.08 0.16 0.64 -0.75 4.49 4.61 1gk5A1 SER 38 HB2 0.04 -0.02 -0.05 -0.04 3.95 3.88 1gk5A1 SER 38 HB3 0.05 0.09 -0.11 -0.04 3.93 3.93 1gk5A1 GLY 39 H 0.15 0.01 0.12 -0.55 8.43 8.16 1gk5A1 GLY 39 HA2 0.13 -0.05 0.32 -0.51 4.01 3.90 1gk5A1 GLY 39 HA3 0.04 0.07 0.34 -0.51 4.01 3.94 1gk5A1 ASP 40 H 0.02 0.10 0.16 -0.55 8.40 8.13 1gk5A1 ASP 40 HA 0.01 0.04 0.43 -0.75 4.63 4.35 1gk5A1 ASP 40 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 1gk5A1 ASP 40 HB3 0.00 0.06 0.08 -0.04 2.70 2.80 1gk5A1 ARG 41 H -0.05 0.12 0.21 -0.55 8.46 8.20 1gk5A1 ARG 41 HA -0.21 -0.00 0.30 -0.75 4.34 3.68 1gk5A1 ARG 41 HB2 -0.19 0.18 0.04 -0.04 1.90 1.89 1gk5A1 ARG 41 HB3 -0.40 0.18 0.18 -0.04 1.80 1.72 1gk5A1 ARG 41 HG2 -1.39 -0.02 -0.06 -0.04 1.67 0.16 1gk5A1 ARG 41 HG3 -0.26 -0.16 -0.17 -0.04 1.67 1.04 1gk5A1 ARG 41 HD2 -0.09 -0.04 -0.06 -0.04 3.22 2.99 1gk5A1 ARG 41 HD3 -0.13 -0.02 -0.14 -0.04 3.22 2.88 1gk5A1 CYS 42 H -0.00 0.31 -0.15 -0.55 8.50 8.11 1gk5A1 CYS 42 HA 0.10 -0.13 0.00 -0.75 4.58 3.79 1gk5A1 CYS 42 HB2 -0.10 0.25 -0.15 -0.04 2.97 2.93 1gk5A1 CYS 42 HB3 0.01 -0.06 0.03 -0.04 2.97 2.90 1gk5A1 GLU 43 H 0.01 0.29 -1.15 -0.55 8.60 7.20 1gk5A1 GLU 43 HA -0.01 0.07 0.37 -0.75 4.29 3.96 1gk5A1 GLU 43 HB2 -0.03 0.12 0.04 -0.04 2.09 2.18 1gk5A1 GLU 43 HB3 0.03 -0.11 0.00 -0.04 1.99 1.88 1gk5A1 GLU 43 HG2 0.05 -0.05 -0.34 -0.04 2.34 1.96 1gk5A1 GLU 43 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 1gk5A1 HIS 44 H 0.17 -0.05 -0.16 -0.55 8.41 7.82 1gk5A1 HIS 44 HA 0.05 0.12 0.49 -0.75 4.63 4.53 1gk5A1 HIS 44 HB2 0.02 0.03 0.08 -0.04 3.26 3.35 1gk5A1 HIS 44 HB3 0.03 -0.21 0.10 -0.04 3.20 3.08 1gk5A1 HIS 44 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 1gk5A1 HIS 44 HE1 -0.02 0.02 -0.07 -0.04 7.75 7.64 1gk5A1 ALA 45 H -0.62 0.16 0.17 -0.55 8.40 7.57 1gk5A1 ALA 45 HA -0.36 0.18 0.84 -0.75 4.34 4.24 1gk5A1 ALA 45 HB3 -0.20 0.00 0.06 -0.04 1.41 1.23 1gk5A1 ASP 46 H -0.28 0.78 0.20 -0.55 8.40 8.55 1gk5A1 ASP 46 HA -0.05 0.17 0.88 -0.75 4.63 4.88 1gk5A1 ASP 46 HB2 0.12 -0.13 -0.04 -0.04 2.71 2.62 1gk5A1 ASP 46 HB3 -0.02 0.13 0.17 -0.04 2.70 2.93 1gk5A1 LEU 47 H -0.20 0.12 -0.29 -0.55 8.37 7.46 1gk5A1 LEU 47 HA -0.14 0.05 0.47 -0.75 4.35 3.98 1gk5A1 LEU 47 HB2 -0.13 0.03 0.09 -0.04 1.64 1.58 1gk5A1 LEU 47 HB3 -0.08 -0.12 -0.01 -0.04 1.64 1.39 1gk5A1 LEU 47 HG -0.14 0.05 0.06 -0.04 1.64 1.57 1gk5A1 LEU 47 HD13 -0.35 0.00 -0.06 -0.04 0.93 0.48 1gk5A1 LEU 47 HD23 -0.06 0.01 0.00 -0.04 0.89 0.79 1gk5A1 LEU 48 H -0.06 0.18 0.14 -0.55 8.37 8.08 1gk5A1 LEU 48 HA -0.03 0.18 0.74 -0.75 4.35 4.49 1gk5A1 LEU 48 HB2 -0.02 -0.02 0.19 -0.04 1.64 1.75 1gk5A1 LEU 48 HB3 -0.03 0.04 0.06 -0.04 1.64 1.68 1gk5A1 LEU 48 HG -0.03 0.12 -0.09 -0.04 1.64 1.60 1gk5A1 LEU 48 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1gk5A1 LEU 48 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84 1gk5A1 ALA 49 H -0.04 -0.01 -0.52 -0.55 8.40 7.29 1gk5A1 ALA 49 HA -0.03 0.05 0.11 -0.75 4.34 3.72 1gk5A1 ALA 49 HB3 -0.02 0.04 -0.03 -0.04 1.41 1.36