============================================================================= 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 -14.197 13.404 -0.114 -99.200 -91.000 TYR 10 0.840 -1.126 8.340 4.439 -99.200 -91.000 TYR 13 0.840 3.731 4.408 3.051 -99.200 -91.000 HIS 22 0.900 -8.419 2.658 7.963 -99.200 -91.000 TYR 29 0.840 -3.943 4.306 5.180 -99.200 -91.000 TYR 37 0.840 7.604 -5.477 -6.928 -99.200 -91.000 HIS 44 0.900 14.877 -4.609 -3.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gk5A2 ASN 1 HA 0.03 -0.09 0.20 -0.75 4.76 4.14 1gk5A2 ASN 1 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 1gk5A2 ASN 1 HB3 0.01 0.03 0.17 -0.04 2.79 2.96 1gk5A2 ASN 1 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 1gk5A2 ASN 1 HD22 0.01 0.02 0.00 -0.04 7.74 7.72 1gk5A2 SER 2 H 0.06 0.20 0.10 -0.55 8.46 8.27 1gk5A2 SER 2 HA 0.03 0.21 0.87 -0.75 4.49 4.85 1gk5A2 SER 2 HB2 0.05 -0.00 0.20 -0.04 3.95 4.16 1gk5A2 SER 2 HB3 0.03 0.03 0.01 -0.04 3.93 3.96 1gk5A2 TYR 3 H 0.11 -0.03 -0.14 -0.55 8.29 7.68 1gk5A2 TYR 3 HA 0.00 0.11 0.43 -0.75 4.56 4.35 1gk5A2 TYR 3 HB2 0.00 0.11 -0.30 -0.04 3.06 2.83 1gk5A2 TYR 3 HB3 -0.00 -0.02 -0.05 -0.04 2.98 2.88 1gk5A2 TYR 3 HD2 -0.00 0.04 -0.16 -0.04 7.15 6.99 1gk5A2 TYR 3 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 1gk5A2 PRO 4 HA 0.12 0.09 0.39 -0.51 4.44 4.53 1gk5A2 PRO 4 HB2 0.04 0.01 0.03 -0.04 2.28 2.31 1gk5A2 PRO 4 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 1gk5A2 PRO 4 HG2 0.04 0.09 0.09 -0.04 2.03 2.21 1gk5A2 PRO 4 HG3 0.06 0.08 0.08 -0.04 2.03 2.21 1gk5A2 PRO 4 HD2 0.08 -0.12 0.18 -0.04 3.68 3.79 1gk5A2 PRO 4 HD3 0.17 0.21 0.17 -0.04 3.65 4.16 1gk5A2 GLY 5 H 0.04 -0.14 -0.39 -0.55 8.43 7.40 1gk5A2 GLY 5 HA2 0.01 0.03 0.21 -0.51 4.01 3.75 1gk5A2 GLY 5 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 1gk5A2 CYS 6 H 0.01 -0.01 0.11 -0.55 8.50 8.06 1gk5A2 CYS 6 HA 0.06 0.08 0.37 -0.75 4.58 4.33 1gk5A2 CYS 6 HB2 0.01 -0.06 0.10 -0.04 2.97 2.98 1gk5A2 CYS 6 HB3 0.06 0.08 0.13 -0.04 2.97 3.20 1gk5A2 PRO 7 HA -0.07 0.23 0.57 -0.51 4.44 4.66 1gk5A2 PRO 7 HB2 0.00 -0.17 0.04 -0.04 2.28 2.11 1gk5A2 PRO 7 HB3 -0.04 0.14 0.09 -0.04 2.02 2.17 1gk5A2 PRO 7 HG2 -0.29 -0.04 0.05 -0.04 2.03 1.71 1gk5A2 PRO 7 HG3 -0.10 0.12 0.07 -0.04 2.03 2.07 1gk5A2 PRO 7 HD2 -0.02 0.02 0.22 -0.04 3.68 3.86 1gk5A2 PRO 7 HD3 0.03 0.18 0.24 -0.04 3.65 4.06 1gk5A2 SER 8 H -0.03 0.24 0.08 -0.55 8.46 8.20 1gk5A2 SER 8 HA 0.03 0.15 0.88 -0.75 4.49 4.80 1gk5A2 SER 8 HB2 -0.03 0.07 0.05 -0.04 3.95 4.00 1gk5A2 SER 8 HB3 -0.00 0.02 0.22 -0.04 3.93 4.13 1gk5A2 SER 9 H 0.09 0.13 -0.21 -0.55 8.46 7.93 1gk5A2 SER 9 HA 0.04 0.27 0.89 -0.75 4.49 4.94 1gk5A2 SER 9 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 1gk5A2 SER 9 HB3 0.02 0.03 -0.04 -0.04 3.93 3.90 1gk5A2 TYR 10 H 0.25 0.04 -0.07 -0.55 8.29 7.96 1gk5A2 TYR 10 HA -0.03 0.18 0.44 -0.75 4.56 4.39 1gk5A2 TYR 10 HB2 0.05 -0.01 0.05 -0.04 3.06 3.11 1gk5A2 TYR 10 HB3 0.08 -0.03 -0.07 -0.04 2.98 2.93 1gk5A2 TYR 10 HD2 -0.14 -0.08 -0.08 -0.04 7.15 6.81 1gk5A2 TYR 10 HE2 -0.25 0.01 -0.04 -0.04 6.85 6.54 1gk5A2 ASP 11 H 0.12 -0.04 -0.57 -0.55 8.40 7.36 1gk5A2 ASP 11 HA 0.06 0.04 0.15 -0.75 4.63 4.13 1gk5A2 ASP 11 HB2 0.04 0.01 -0.45 -0.04 2.71 2.27 1gk5A2 ASP 11 HB3 0.08 0.16 0.34 -0.04 2.70 3.24 1gk5A2 GLY 12 H 0.10 -0.00 -0.08 -0.55 8.43 7.90 1gk5A2 GLY 12 HA2 0.06 0.06 0.25 -0.51 4.01 3.87 1gk5A2 GLY 12 HA3 0.09 -0.02 0.23 -0.51 4.01 3.80 1gk5A2 TYR 13 H 0.29 -0.11 -0.40 -0.55 8.29 7.53 1gk5A2 TYR 13 HA 0.08 0.17 0.26 -0.75 4.56 4.31 1gk5A2 TYR 13 HB2 0.30 0.03 -0.05 -0.04 3.06 3.30 1gk5A2 TYR 13 HB3 0.18 -0.18 0.04 -0.04 2.98 2.98 1gk5A2 TYR 13 HD2 0.11 0.03 -0.08 -0.04 7.15 7.16 1gk5A2 TYR 13 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.82 1gk5A2 CYS 14 H 0.19 -0.05 -0.12 -0.55 8.50 7.97 1gk5A2 CYS 14 HA -0.13 0.05 0.33 -0.75 4.58 4.07 1gk5A2 CYS 14 HB2 -0.00 0.08 -0.12 -0.04 2.97 2.88 1gk5A2 CYS 14 HB3 -0.03 0.02 -0.14 -0.04 2.97 2.78 1gk5A2 LEU 15 H -0.12 0.26 0.06 -0.55 8.37 8.02 1gk5A2 LEU 15 HA -0.07 0.08 0.76 -0.75 4.35 4.37 1gk5A2 LEU 15 HB2 -0.11 0.14 -0.12 -0.04 1.64 1.51 1gk5A2 LEU 15 HB3 -0.07 -0.13 0.07 -0.04 1.64 1.46 1gk5A2 LEU 15 HG -0.12 0.02 -0.09 -0.04 1.64 1.41 1gk5A2 LEU 15 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.79 1gk5A2 LEU 15 HD23 -0.03 0.01 -0.25 -0.04 0.89 0.58 1gk5A2 ASN 16 H -0.13 0.10 0.06 -0.55 8.53 8.02 1gk5A2 ASN 16 HA -0.22 -0.06 0.36 -0.75 4.76 4.08 1gk5A2 ASN 16 HB2 -0.58 0.27 -0.17 -0.04 2.88 2.36 1gk5A2 ASN 16 HB3 -1.03 -0.07 0.07 -0.04 2.79 1.72 1gk5A2 ASN 16 HD21 -0.20 0.42 -0.02 -0.04 7.03 7.19 1gk5A2 ASN 16 HD22 -0.07 -0.01 0.04 -0.04 7.74 7.66 1gk5A2 GLY 17 H -0.12 0.05 -0.02 -0.55 8.43 7.79 1gk5A2 GLY 17 HA2 -0.09 0.03 0.37 -0.51 4.01 3.80 1gk5A2 GLY 17 HA3 -0.07 -0.02 0.24 -0.51 4.01 3.65 1gk5A2 GLY 18 H -0.07 0.03 -0.36 -0.55 8.43 7.49 1gk5A2 GLY 18 HA2 -0.05 -0.06 -0.08 -0.51 4.01 3.31 1gk5A2 GLY 18 HA3 -0.06 0.31 0.68 -0.51 4.01 4.44 1gk5A2 VAL 19 H -0.04 0.48 0.07 -0.55 8.24 8.20 1gk5A2 VAL 19 HA -0.03 0.09 0.77 -0.75 4.13 4.21 1gk5A2 VAL 19 HB -0.03 0.02 0.16 -0.04 2.12 2.23 1gk5A2 VAL 19 HG13 -0.03 0.04 -0.12 -0.04 0.97 0.83 1gk5A2 VAL 19 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.74 1gk5A2 CYS 20 H -0.04 0.16 0.15 -0.55 8.50 8.22 1gk5A2 CYS 20 HA -0.15 0.02 0.40 -0.75 4.58 4.11 1gk5A2 CYS 20 HB2 -0.05 0.04 0.14 -0.04 2.97 3.06 1gk5A2 CYS 20 HB3 -0.05 -0.02 0.13 -0.04 2.97 2.98 1gk5A2 MET 21 H -0.27 0.38 0.25 -0.55 8.47 8.29 1gk5A2 MET 21 HA -0.06 0.10 0.73 -0.75 4.52 4.53 1gk5A2 MET 21 HB2 -0.07 0.11 -0.20 -0.04 2.15 1.95 1gk5A2 MET 21 HB3 -0.08 -0.04 0.08 -0.04 2.03 1.94 1gk5A2 MET 21 HG2 -0.03 0.05 0.00 -0.04 2.63 2.61 1gk5A2 MET 21 HG3 -0.03 -0.05 -0.07 -0.04 2.56 2.38 1gk5A2 MET 21 HE3 0.00 -0.03 -0.10 -0.04 2.10 1.93 1gk5A2 HIS 22 H 0.02 0.17 0.05 -0.55 8.41 8.10 1gk5A2 HIS 22 HA -0.13 0.10 0.77 -0.75 4.63 4.62 1gk5A2 HIS 22 HB2 0.04 -0.05 0.10 -0.04 3.26 3.31 1gk5A2 HIS 22 HB3 0.02 -0.00 0.14 -0.04 3.20 3.31 1gk5A2 HIS 22 HD2 0.31 -0.05 -0.02 -0.04 6.97 7.16 1gk5A2 HIS 22 HE1 0.06 0.00 -0.08 -0.04 7.75 7.68 1gk5A2 ILE 23 H -0.05 0.26 0.19 -0.55 8.25 8.11 1gk5A2 ILE 23 HA 0.08 0.08 0.60 -0.75 4.18 4.19 1gk5A2 ILE 23 HB 0.01 -0.04 0.05 -0.04 1.89 1.87 1gk5A2 ILE 23 HG12 0.00 0.04 -0.13 -0.04 1.49 1.36 1gk5A2 ILE 23 HG13 -0.03 0.13 -0.03 -0.04 1.21 1.24 1gk5A2 ILE 23 HG23 0.03 -0.07 -0.01 -0.04 0.93 0.83 1gk5A2 ILE 23 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 1gk5A2 GLU 24 H 0.08 0.14 0.19 -0.55 8.60 8.47 1gk5A2 GLU 24 HA 0.13 0.19 0.55 -0.75 4.29 4.40 1gk5A2 GLU 24 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 1gk5A2 GLU 24 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 1gk5A2 GLU 24 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 1gk5A2 GLU 24 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 1gk5A2 SER 25 H 0.04 -0.01 0.01 -0.55 8.46 7.96 1gk5A2 SER 25 HA 0.03 0.15 0.39 -0.75 4.49 4.31 1gk5A2 SER 25 HB2 0.02 0.10 0.04 -0.04 3.95 4.07 1gk5A2 SER 25 HB3 0.02 0.04 0.11 -0.04 3.93 4.06 1gk5A2 LEU 26 H 0.02 0.04 -0.02 -0.55 8.37 7.87 1gk5A2 LEU 26 HA 0.02 0.07 0.27 -0.75 4.35 3.95 1gk5A2 LEU 26 HB2 0.01 -0.10 0.02 -0.04 1.64 1.53 1gk5A2 LEU 26 HB3 0.01 0.05 -0.15 -0.04 1.64 1.51 1gk5A2 LEU 26 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 1gk5A2 LEU 26 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1gk5A2 LEU 26 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1gk5A2 ASP 27 H 0.06 -0.16 -1.28 -0.55 8.40 6.47 1gk5A2 ASP 27 HA 0.14 0.12 0.26 -0.75 4.63 4.39 1gk5A2 ASP 27 HB2 0.05 0.21 -0.27 -0.04 2.71 2.66 1gk5A2 ASP 27 HB3 0.04 -0.02 0.33 -0.04 2.70 3.01 1gk5A2 SER 28 H -0.04 0.13 -0.03 -0.55 8.46 7.97 1gk5A2 SER 28 HA -0.03 0.19 0.68 -0.75 4.49 4.57 1gk5A2 SER 28 HB2 0.00 0.16 -0.31 -0.04 3.95 3.76 1gk5A2 SER 28 HB3 -0.02 -0.07 -0.13 -0.04 3.93 3.68 1gk5A2 TYR 29 H 0.05 0.22 0.17 -0.55 8.29 8.18 1gk5A2 TYR 29 HA -0.26 0.15 0.99 -0.75 4.56 4.68 1gk5A2 TYR 29 HB2 -0.12 0.01 -0.03 -0.04 3.06 2.88 1gk5A2 TYR 29 HB3 -0.06 0.01 -0.00 -0.04 2.98 2.89 1gk5A2 TYR 29 HD2 -0.29 0.05 -0.05 -0.04 7.15 6.82 1gk5A2 TYR 29 HE2 -0.25 -0.01 -0.01 -0.04 6.85 6.55 1gk5A2 THR 30 H -0.47 0.30 0.20 -0.55 8.28 7.76 1gk5A2 THR 30 HA 0.01 0.07 0.51 -0.75 4.39 4.22 1gk5A2 THR 30 HB -0.02 0.12 -0.05 -0.04 4.32 4.33 1gk5A2 THR 30 HG23 -0.09 0.04 -0.12 -0.04 1.22 1.01 1gk5A2 CYS 31 H -0.00 0.22 0.17 -0.55 8.50 8.35 1gk5A2 CYS 31 HA -0.09 0.22 0.87 -0.75 4.58 4.83 1gk5A2 CYS 31 HB2 0.04 -0.05 -0.08 -0.04 2.97 2.84 1gk5A2 CYS 31 HB3 -0.02 0.08 -0.23 -0.04 2.97 2.76 1gk5A2 ASN 32 H -0.04 0.41 0.14 -0.55 8.53 8.49 1gk5A2 ASN 32 HA -0.02 0.12 0.87 -0.75 4.76 4.98 1gk5A2 ASN 32 HB2 -0.03 0.03 0.10 -0.04 2.88 2.94 1gk5A2 ASN 32 HB3 -0.02 -0.01 0.13 -0.04 2.79 2.85 1gk5A2 ASN 32 HD21 -0.02 -0.02 -0.08 -0.04 7.03 6.87 1gk5A2 ASN 32 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 1gk5A2 CYS 33 H -0.00 0.15 0.20 -0.55 8.50 8.29 1gk5A2 CYS 33 HA -0.03 0.39 0.93 -0.75 4.58 5.12 1gk5A2 CYS 33 HB2 0.01 -0.05 0.09 -0.04 2.97 2.99 1gk5A2 CYS 33 HB3 0.03 0.09 0.08 -0.04 2.97 3.13 1gk5A2 VAL 34 H 0.03 0.24 0.20 -0.55 8.24 8.15 1gk5A2 VAL 34 HA 0.04 0.08 0.57 -0.75 4.13 4.07 1gk5A2 VAL 34 HB 0.19 0.04 -0.00 -0.04 2.12 2.31 1gk5A2 VAL 34 HG13 0.04 -0.05 0.11 -0.04 0.97 1.04 1gk5A2 VAL 34 HG23 -0.00 0.03 0.07 -0.04 0.95 1.00 1gk5A2 ILE 35 H 0.04 0.09 0.17 -0.55 8.25 8.01 1gk5A2 ILE 35 HA 0.01 0.10 0.52 -0.75 4.18 4.07 1gk5A2 ILE 35 HB 0.00 -0.02 0.16 -0.04 1.89 1.99 1gk5A2 ILE 35 HG12 0.01 -0.02 0.11 -0.04 1.49 1.55 1gk5A2 ILE 35 HG13 -0.00 0.01 0.05 -0.04 1.21 1.23 1gk5A2 ILE 35 HG23 -0.02 0.02 -0.06 -0.04 0.93 0.83 1gk5A2 ILE 35 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 1gk5A2 GLY 36 H -0.05 0.21 0.11 -0.55 8.43 8.16 1gk5A2 GLY 36 HA2 -0.30 0.16 0.73 -0.51 4.01 4.09 1gk5A2 GLY 36 HA3 -0.17 0.13 0.25 -0.51 4.01 3.71 1gk5A2 TYR 37 H 0.04 0.38 -0.26 -0.55 8.29 7.91 1gk5A2 TYR 37 HA -0.13 0.09 0.93 -0.75 4.56 4.70 1gk5A2 TYR 37 HB2 -0.05 0.07 0.09 -0.04 3.06 3.13 1gk5A2 TYR 37 HB3 -0.06 0.09 0.02 -0.04 2.98 2.99 1gk5A2 TYR 37 HD2 -0.07 0.13 -0.26 -0.04 7.15 6.90 1gk5A2 TYR 37 HE2 -0.05 -0.02 -0.10 -0.04 6.85 6.64 1gk5A2 SER 38 H 0.03 -0.03 0.22 -0.55 8.46 8.13 1gk5A2 SER 38 HA 0.04 0.16 0.66 -0.75 4.49 4.61 1gk5A2 SER 38 HB2 0.01 -0.00 -0.36 -0.04 3.95 3.56 1gk5A2 SER 38 HB3 0.05 -0.02 -0.10 -0.04 3.93 3.81 1gk5A2 GLY 39 H 0.10 -0.04 0.14 -0.55 8.43 8.09 1gk5A2 GLY 39 HA2 0.19 -0.04 0.33 -0.51 4.01 3.98 1gk5A2 GLY 39 HA3 0.12 0.09 0.34 -0.51 4.01 4.04 1gk5A2 ASP 40 H 0.04 0.11 0.15 -0.55 8.40 8.16 1gk5A2 ASP 40 HA 0.00 0.05 0.42 -0.75 4.63 4.35 1gk5A2 ASP 40 HB2 0.01 -0.03 0.16 -0.04 2.71 2.81 1gk5A2 ASP 40 HB3 -0.00 0.09 0.03 -0.04 2.70 2.78 1gk5A2 ARG 41 H -0.08 0.13 0.22 -0.55 8.46 8.17 1gk5A2 ARG 41 HA -0.27 -0.01 0.29 -0.75 4.34 3.59 1gk5A2 ARG 41 HB2 -0.18 0.15 -0.03 -0.04 1.90 1.80 1gk5A2 ARG 41 HB3 -0.37 0.28 0.19 -0.04 1.80 1.87 1gk5A2 ARG 41 HG2 -1.57 -0.03 -0.07 -0.04 1.67 -0.05 1gk5A2 ARG 41 HG3 -0.33 -0.16 -0.12 -0.04 1.67 1.01 1gk5A2 ARG 41 HD2 -0.04 -0.05 -0.05 -0.04 3.22 3.04 1gk5A2 ARG 41 HD3 -0.11 -0.04 -0.14 -0.04 3.22 2.89 1gk5A2 CYS 42 H -0.03 0.45 -0.19 -0.55 8.50 8.19 1gk5A2 CYS 42 HA 0.06 -0.14 -0.02 -0.75 4.58 3.72 1gk5A2 CYS 42 HB2 -0.11 0.24 -0.12 -0.04 2.97 2.93 1gk5A2 CYS 42 HB3 0.00 -0.05 -0.00 -0.04 2.97 2.88 1gk5A2 GLU 43 H 0.00 0.30 -1.12 -0.55 8.60 7.23 1gk5A2 GLU 43 HA -0.01 0.07 0.36 -0.75 4.29 3.95 1gk5A2 GLU 43 HB2 -0.02 0.13 0.03 -0.04 2.09 2.19 1gk5A2 GLU 43 HB3 0.03 -0.12 0.02 -0.04 1.99 1.88 1gk5A2 GLU 43 HG2 0.05 -0.05 -0.36 -0.04 2.34 1.94 1gk5A2 GLU 43 HG3 0.01 0.01 -0.02 -0.04 2.34 2.29 1gk5A2 HIS 44 H 0.15 -0.06 -0.15 -0.55 8.41 7.81 1gk5A2 HIS 44 HA 0.05 0.13 0.50 -0.75 4.63 4.56 1gk5A2 HIS 44 HB2 0.02 0.06 0.06 -0.04 3.26 3.36 1gk5A2 HIS 44 HB3 0.03 -0.19 0.12 -0.04 3.20 3.11 1gk5A2 HIS 44 HD2 0.00 -0.12 -0.10 -0.04 6.97 6.71 1gk5A2 HIS 44 HE1 -0.02 0.07 -0.01 -0.04 7.75 7.75 1gk5A2 ALA 45 H -0.10 0.17 0.15 -0.55 8.40 8.08 1gk5A2 ALA 45 HA -0.49 0.17 0.79 -0.75 4.34 4.06 1gk5A2 ALA 45 HB3 -0.16 0.02 0.05 -0.04 1.41 1.28 1gk5A2 ASP 46 H -0.52 0.80 0.23 -0.55 8.40 8.37 1gk5A2 ASP 46 HA -0.17 0.17 0.87 -0.75 4.63 4.75 1gk5A2 ASP 46 HB2 -0.13 -0.12 -0.01 -0.04 2.71 2.41 1gk5A2 ASP 46 HB3 -0.15 0.13 0.20 -0.04 2.70 2.84 1gk5A2 LEU 47 H -0.22 0.17 -0.36 -0.55 8.37 7.42 1gk5A2 LEU 47 HA -0.14 0.16 0.81 -0.75 4.35 4.44 1gk5A2 LEU 47 HB2 -0.17 0.04 -0.01 -0.04 1.64 1.45 1gk5A2 LEU 47 HB3 -0.11 -0.09 0.14 -0.04 1.64 1.53 1gk5A2 LEU 47 HG -0.39 -0.08 -0.21 -0.04 1.64 0.92 1gk5A2 LEU 47 HD13 -0.39 0.02 -0.05 -0.04 0.93 0.47 1gk5A2 LEU 47 HD23 -0.13 0.05 0.04 -0.04 0.89 0.80 1gk5A2 LEU 48 H -0.06 0.15 0.12 -0.55 8.37 8.03 1gk5A2 LEU 48 HA -0.03 0.03 0.31 -0.75 4.35 3.90 1gk5A2 LEU 48 HB2 -0.03 0.13 -0.38 -0.04 1.64 1.31 1gk5A2 LEU 48 HB3 -0.02 0.02 0.22 -0.04 1.64 1.82 1gk5A2 LEU 48 HG -0.03 -0.00 0.07 -0.04 1.64 1.64 1gk5A2 LEU 48 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1gk5A2 LEU 48 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1gk5A2 ALA 49 H -0.04 -0.00 -0.49 -0.55 8.40 7.32 1gk5A2 ALA 49 HA -0.02 0.05 0.11 -0.75 4.34 3.73 1gk5A2 ALA 49 HB3 -0.01 0.05 -0.19 -0.04 1.41 1.21