============================================================================= 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 -14.684 6.973 -4.206 -99.200 -91.000 TYR 10 0.840 -0.953 7.912 4.108 -99.200 -91.000 TYR 13 0.840 4.431 4.545 3.490 -99.200 -91.000 HIS 22 0.900 -9.967 3.098 6.230 -99.200 -91.000 TYR 29 0.840 -3.481 4.899 4.685 -99.200 -91.000 TYR 37 0.840 8.187 -4.880 -7.132 -99.200 -91.000 HIS 44 0.900 15.797 -5.530 -2.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gk5A10 ASN 1 HA 0.00 -0.03 0.11 -0.75 4.76 4.09 1gk5A10 ASN 1 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 1gk5A10 ASN 1 HB3 0.01 -0.01 0.14 -0.04 2.79 2.89 1gk5A10 ASN 1 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 1gk5A10 ASN 1 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 1gk5A10 SER 2 H 0.05 0.31 0.11 -0.55 8.46 8.39 1gk5A10 SER 2 HA 0.08 0.12 0.81 -0.75 4.49 4.75 1gk5A10 SER 2 HB2 0.07 -0.04 0.03 -0.04 3.95 3.97 1gk5A10 SER 2 HB3 0.05 0.04 -0.16 -0.04 3.93 3.82 1gk5A10 TYR 3 H 0.16 0.19 -0.04 -0.55 8.29 8.05 1gk5A10 TYR 3 HA 0.02 0.13 0.61 -0.75 4.56 4.57 1gk5A10 TYR 3 HB2 0.02 0.04 -0.38 -0.04 3.06 2.70 1gk5A10 TYR 3 HB3 0.02 0.01 0.13 -0.04 2.98 3.10 1gk5A10 TYR 3 HD2 0.01 0.10 0.11 -0.04 7.15 7.34 1gk5A10 TYR 3 HE2 0.01 0.00 0.02 -0.04 6.85 6.84 1gk5A10 PRO 4 HA 0.08 0.07 0.37 -0.51 4.44 4.45 1gk5A10 PRO 4 HB2 -0.08 0.01 -0.01 -0.04 2.28 2.16 1gk5A10 PRO 4 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 1gk5A10 PRO 4 HG2 -0.00 0.04 0.04 -0.04 2.03 2.07 1gk5A10 PRO 4 HG3 0.02 0.04 0.10 -0.04 2.03 2.16 1gk5A10 PRO 4 HD2 -0.07 0.13 0.12 -0.04 3.68 3.82 1gk5A10 PRO 4 HD3 0.07 0.10 -0.02 -0.04 3.65 3.76 1gk5A10 GLY 5 H -0.33 -0.20 -1.34 -0.55 8.43 6.01 1gk5A10 GLY 5 HA2 -0.26 0.01 0.24 -0.51 4.01 3.49 1gk5A10 GLY 5 HA3 -0.18 -0.02 0.29 -0.51 4.01 3.59 1gk5A10 CYS 6 H -0.02 0.08 0.19 -0.55 8.50 8.20 1gk5A10 CYS 6 HA 0.06 0.25 0.93 -0.75 4.58 5.06 1gk5A10 CYS 6 HB2 -0.02 -0.09 0.12 -0.04 2.97 2.95 1gk5A10 CYS 6 HB3 0.04 0.10 0.08 -0.04 2.97 3.15 1gk5A10 PRO 7 HA 0.07 0.18 0.58 -0.51 4.44 4.76 1gk5A10 PRO 7 HB2 0.12 -0.17 0.03 -0.04 2.28 2.22 1gk5A10 PRO 7 HB3 0.06 0.11 0.08 -0.04 2.02 2.23 1gk5A10 PRO 7 HG2 0.13 0.05 0.05 -0.04 2.03 2.22 1gk5A10 PRO 7 HG3 0.05 0.12 0.06 -0.04 2.03 2.22 1gk5A10 PRO 7 HD2 0.16 0.05 0.22 -0.04 3.68 4.07 1gk5A10 PRO 7 HD3 0.12 0.24 0.28 -0.04 3.65 4.25 1gk5A10 SER 8 H 0.07 0.22 0.10 -0.55 8.46 8.30 1gk5A10 SER 8 HA 0.09 0.17 0.90 -0.75 4.49 4.91 1gk5A10 SER 8 HB2 0.05 0.04 0.08 -0.04 3.95 4.07 1gk5A10 SER 8 HB3 0.05 0.03 0.23 -0.04 3.93 4.20 1gk5A10 SER 9 H 0.14 0.15 -0.22 -0.55 8.46 7.98 1gk5A10 SER 9 HA 0.04 0.26 0.89 -0.75 4.49 4.93 1gk5A10 SER 9 HB2 -0.02 0.07 0.11 -0.04 3.95 4.07 1gk5A10 SER 9 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 1gk5A10 TYR 10 H 0.26 0.04 -0.08 -0.55 8.29 7.97 1gk5A10 TYR 10 HA -0.02 0.18 0.44 -0.75 4.56 4.41 1gk5A10 TYR 10 HB2 0.10 -0.00 0.06 -0.04 3.06 3.18 1gk5A10 TYR 10 HB3 0.13 -0.06 -0.07 -0.04 2.98 2.94 1gk5A10 TYR 10 HD2 -0.10 -0.06 -0.03 -0.04 7.15 6.93 1gk5A10 TYR 10 HE2 -0.38 0.03 -0.03 -0.04 6.85 6.43 1gk5A10 ASP 11 H 0.13 -0.04 -0.53 -0.55 8.40 7.41 1gk5A10 ASP 11 HA 0.07 0.04 0.16 -0.75 4.63 4.15 1gk5A10 ASP 11 HB2 0.04 0.02 -0.42 -0.04 2.71 2.31 1gk5A10 ASP 11 HB3 0.11 0.18 0.34 -0.04 2.70 3.29 1gk5A10 GLY 12 H 0.11 -0.01 -0.07 -0.55 8.43 7.92 1gk5A10 GLY 12 HA2 0.06 0.05 0.25 -0.51 4.01 3.86 1gk5A10 GLY 12 HA3 0.08 -0.01 0.22 -0.51 4.01 3.80 1gk5A10 TYR 13 H 0.29 -0.12 -0.51 -0.55 8.29 7.40 1gk5A10 TYR 13 HA 0.08 0.14 0.26 -0.75 4.56 4.30 1gk5A10 TYR 13 HB2 0.30 0.07 -0.05 -0.04 3.06 3.34 1gk5A10 TYR 13 HB3 0.11 -0.18 0.03 -0.04 2.98 2.90 1gk5A10 TYR 13 HD2 0.09 0.00 -0.08 -0.04 7.15 7.12 1gk5A10 TYR 13 HE2 0.08 -0.03 -0.05 -0.04 6.85 6.81 1gk5A10 CYS 14 H 0.13 -0.04 -0.12 -0.55 8.50 7.92 1gk5A10 CYS 14 HA -0.17 0.08 0.34 -0.75 4.58 4.07 1gk5A10 CYS 14 HB2 -0.05 -0.01 -0.11 -0.04 2.97 2.76 1gk5A10 CYS 14 HB3 -0.07 0.07 -0.12 -0.04 2.97 2.81 1gk5A10 LEU 15 H -0.13 0.27 0.05 -0.55 8.37 8.01 1gk5A10 LEU 15 HA -0.09 0.07 0.78 -0.75 4.35 4.35 1gk5A10 LEU 15 HB2 -0.11 0.20 -0.04 -0.04 1.64 1.65 1gk5A10 LEU 15 HB3 -0.08 -0.16 0.10 -0.04 1.64 1.46 1gk5A10 LEU 15 HG -0.11 -0.00 -0.39 -0.04 1.64 1.10 1gk5A10 LEU 15 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.73 1gk5A10 LEU 15 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 1gk5A10 ASN 16 H -0.17 0.08 0.09 -0.55 8.53 7.99 1gk5A10 ASN 16 HA -0.33 -0.07 0.39 -0.75 4.76 3.98 1gk5A10 ASN 16 HB2 -0.66 0.31 -0.13 -0.04 2.88 2.36 1gk5A10 ASN 16 HB3 -1.88 -0.09 0.08 -0.04 2.79 0.86 1gk5A10 ASN 16 HD21 -0.15 0.54 0.07 -0.04 7.03 7.45 1gk5A10 ASN 16 HD22 -0.02 -0.04 0.07 -0.04 7.74 7.71 1gk5A10 GLY 17 H -0.16 0.04 0.00 -0.55 8.43 7.77 1gk5A10 GLY 17 HA2 -0.10 0.02 0.36 -0.51 4.01 3.77 1gk5A10 GLY 17 HA3 -0.08 -0.02 0.24 -0.51 4.01 3.64 1gk5A10 GLY 18 H -0.09 0.01 -0.32 -0.55 8.43 7.48 1gk5A10 GLY 18 HA2 -0.07 -0.03 -0.04 -0.51 4.01 3.35 1gk5A10 GLY 18 HA3 -0.08 0.40 0.65 -0.51 4.01 4.48 1gk5A10 VAL 19 H -0.06 0.55 0.13 -0.55 8.24 8.31 1gk5A10 VAL 19 HA -0.06 0.05 0.70 -0.75 4.13 4.07 1gk5A10 VAL 19 HB -0.05 0.02 0.14 -0.04 2.12 2.19 1gk5A10 VAL 19 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.76 1gk5A10 VAL 19 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 1gk5A10 CYS 20 H -0.07 0.12 0.17 -0.55 8.50 8.17 1gk5A10 CYS 20 HA -0.19 0.04 0.40 -0.75 4.58 4.07 1gk5A10 CYS 20 HB2 -0.10 0.01 0.12 -0.04 2.97 2.96 1gk5A10 CYS 20 HB3 -0.07 -0.03 0.15 -0.04 2.97 2.97 1gk5A10 MET 21 H -0.27 0.27 0.15 -0.55 8.47 8.08 1gk5A10 MET 21 HA -0.08 0.11 0.63 -0.75 4.52 4.43 1gk5A10 MET 21 HB2 -0.09 0.12 -0.30 -0.04 2.15 1.84 1gk5A10 MET 21 HB3 -0.11 -0.04 -0.07 -0.04 2.03 1.77 1gk5A10 MET 21 HG2 -0.06 -0.03 -0.10 -0.04 2.63 2.40 1gk5A10 MET 21 HG3 -0.07 -0.07 -0.22 -0.04 2.56 2.17 1gk5A10 MET 21 HE3 -0.06 -0.00 -0.14 -0.04 2.10 1.86 1gk5A10 HIS 22 H 0.02 0.24 0.05 -0.55 8.41 8.18 1gk5A10 HIS 22 HA -0.04 0.11 0.84 -0.75 4.63 4.78 1gk5A10 HIS 22 HB2 0.12 -0.01 0.09 -0.04 3.26 3.43 1gk5A10 HIS 22 HB3 0.01 0.09 0.19 -0.04 3.20 3.45 1gk5A10 HIS 22 HD2 0.14 0.21 0.02 -0.04 6.97 7.30 1gk5A10 HIS 22 HE1 0.04 -0.03 -0.09 -0.04 7.75 7.63 1gk5A10 ILE 23 H -0.00 0.28 0.16 -0.55 8.25 8.14 1gk5A10 ILE 23 HA -0.20 0.10 0.70 -0.75 4.18 4.03 1gk5A10 ILE 23 HB -0.03 -0.06 0.05 -0.04 1.89 1.82 1gk5A10 ILE 23 HG12 -0.07 0.05 -0.19 -0.04 1.49 1.24 1gk5A10 ILE 23 HG13 -0.03 0.12 -0.07 -0.04 1.21 1.19 1gk5A10 ILE 23 HG23 -0.05 -0.09 0.01 -0.04 0.93 0.76 1gk5A10 ILE 23 HD13 -0.02 0.00 -0.05 -0.04 0.88 0.77 1gk5A10 GLU 24 H -0.23 0.18 0.18 -0.55 8.60 8.19 1gk5A10 GLU 24 HA -0.16 0.18 0.48 -0.75 4.29 4.04 1gk5A10 GLU 24 HB2 -0.14 0.05 0.12 -0.04 2.09 2.08 1gk5A10 GLU 24 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.92 1gk5A10 GLU 24 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 1gk5A10 GLU 24 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1gk5A10 SER 25 H -0.07 -0.01 -0.04 -0.55 8.46 7.80 1gk5A10 SER 25 HA -0.01 0.17 0.46 -0.75 4.49 4.36 1gk5A10 SER 25 HB2 -0.03 -0.07 0.17 -0.04 3.95 3.97 1gk5A10 SER 25 HB3 -0.01 0.07 0.04 -0.04 3.93 4.00 1gk5A10 LEU 26 H -0.02 0.05 -0.01 -0.55 8.37 7.84 1gk5A10 LEU 26 HA 0.01 0.07 0.26 -0.75 4.35 3.94 1gk5A10 LEU 26 HB2 0.00 -0.09 -0.01 -0.04 1.64 1.51 1gk5A10 LEU 26 HB3 0.02 0.05 -0.03 -0.04 1.64 1.64 1gk5A10 LEU 26 HG 0.00 0.02 0.01 -0.04 1.64 1.62 1gk5A10 LEU 26 HD13 0.01 0.02 0.01 -0.04 0.93 0.94 1gk5A10 LEU 26 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 1gk5A10 ASP 27 H 0.01 -0.15 -1.49 -0.55 8.40 6.22 1gk5A10 ASP 27 HA 0.11 0.11 0.26 -0.75 4.63 4.35 1gk5A10 ASP 27 HB2 0.04 0.22 -0.17 -0.04 2.71 2.75 1gk5A10 ASP 27 HB3 0.05 -0.03 0.24 -0.04 2.70 2.91 1gk5A10 SER 28 H 0.10 0.03 -0.20 -0.55 8.46 7.85 1gk5A10 SER 28 HA 0.12 0.21 0.79 -0.75 4.49 4.86 1gk5A10 SER 28 HB2 0.06 0.18 -0.21 -0.04 3.95 3.95 1gk5A10 SER 28 HB3 0.07 -0.09 -0.12 -0.04 3.93 3.76 1gk5A10 TYR 29 H 0.19 0.22 0.14 -0.55 8.29 8.30 1gk5A10 TYR 29 HA 0.05 0.15 1.00 -0.75 4.56 5.01 1gk5A10 TYR 29 HB2 0.08 -0.01 -0.04 -0.04 3.06 3.05 1gk5A10 TYR 29 HB3 0.03 0.00 0.06 -0.04 2.98 3.04 1gk5A10 TYR 29 HD2 -0.15 0.06 -0.01 -0.04 7.15 7.01 1gk5A10 TYR 29 HE2 -1.13 -0.01 -0.00 -0.04 6.85 5.67 1gk5A10 THR 30 H -0.27 0.37 0.24 -0.55 8.28 8.07 1gk5A10 THR 30 HA -0.02 0.16 0.81 -0.75 4.39 4.58 1gk5A10 THR 30 HB -0.02 0.01 0.10 -0.04 4.32 4.38 1gk5A10 THR 30 HG23 0.01 0.04 -0.42 -0.04 1.22 0.81 1gk5A10 CYS 31 H -0.04 0.24 0.17 -0.55 8.50 8.33 1gk5A10 CYS 31 HA -0.13 0.21 0.80 -0.75 4.58 4.71 1gk5A10 CYS 31 HB2 -0.01 -0.04 -0.12 -0.04 2.97 2.76 1gk5A10 CYS 31 HB3 -0.06 0.08 -0.20 -0.04 2.97 2.75 1gk5A10 ASN 32 H -0.07 0.48 0.17 -0.55 8.53 8.57 1gk5A10 ASN 32 HA -0.03 0.10 0.84 -0.75 4.76 4.91 1gk5A10 ASN 32 HB2 -0.05 0.05 0.07 -0.04 2.88 2.91 1gk5A10 ASN 32 HB3 -0.04 -0.05 0.11 -0.04 2.79 2.76 1gk5A10 ASN 32 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.90 1gk5A10 ASN 32 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 1gk5A10 CYS 33 H -0.01 0.15 0.23 -0.55 8.50 8.32 1gk5A10 CYS 33 HA -0.04 0.41 0.99 -0.75 4.58 5.19 1gk5A10 CYS 33 HB2 0.01 -0.08 0.05 -0.04 2.97 2.91 1gk5A10 CYS 33 HB3 0.04 0.11 0.07 -0.04 2.97 3.14 1gk5A10 VAL 34 H 0.05 0.26 0.19 -0.55 8.24 8.18 1gk5A10 VAL 34 HA 0.05 0.11 0.65 -0.75 4.13 4.18 1gk5A10 VAL 34 HB 0.26 0.02 -0.02 -0.04 2.12 2.34 1gk5A10 VAL 34 HG13 0.06 -0.08 0.11 -0.04 0.97 1.02 1gk5A10 VAL 34 HG23 0.02 0.05 0.03 -0.04 0.95 1.01 1gk5A10 ILE 35 H 0.04 0.10 0.17 -0.55 8.25 8.01 1gk5A10 ILE 35 HA 0.02 0.12 0.56 -0.75 4.18 4.13 1gk5A10 ILE 35 HB 0.00 -0.03 0.15 -0.04 1.89 1.97 1gk5A10 ILE 35 HG12 0.01 -0.02 0.10 -0.04 1.49 1.54 1gk5A10 ILE 35 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 1gk5A10 ILE 35 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.84 1gk5A10 ILE 35 HD13 0.01 0.02 -0.07 -0.04 0.88 0.80 1gk5A10 GLY 36 H -0.01 0.22 0.09 -0.55 8.43 8.18 1gk5A10 GLY 36 HA2 -0.23 0.07 0.61 -0.51 4.01 3.95 1gk5A10 GLY 36 HA3 -0.11 0.17 0.23 -0.51 4.01 3.79 1gk5A10 TYR 37 H 0.05 0.29 -0.39 -0.55 8.29 7.69 1gk5A10 TYR 37 HA -0.04 0.16 0.66 -0.75 4.56 4.58 1gk5A10 TYR 37 HB2 -0.02 0.07 0.06 -0.04 3.06 3.13 1gk5A10 TYR 37 HB3 -0.02 0.15 -0.11 -0.04 2.98 2.95 1gk5A10 TYR 37 HD2 -0.04 0.05 -0.21 -0.04 7.15 6.91 1gk5A10 TYR 37 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 1gk5A10 SER 38 H 0.14 0.64 0.09 -0.55 8.46 8.78 1gk5A10 SER 38 HA 0.08 0.24 0.84 -0.75 4.49 4.90 1gk5A10 SER 38 HB2 0.15 0.07 -0.18 -0.04 3.95 3.95 1gk5A10 SER 38 HB3 0.23 -0.01 0.00 -0.04 3.93 4.11 1gk5A10 GLY 39 H 0.05 0.21 0.10 -0.55 8.43 8.24 1gk5A10 GLY 39 HA2 0.04 0.01 0.91 -0.51 4.01 4.46 1gk5A10 GLY 39 HA3 0.02 0.10 0.41 -0.51 4.01 4.04 1gk5A10 ASP 40 H 0.01 0.19 0.15 -0.55 8.40 8.20 1gk5A10 ASP 40 HA 0.02 0.08 0.35 -0.75 4.63 4.32 1gk5A10 ASP 40 HB2 0.07 0.07 0.11 -0.04 2.71 2.91 1gk5A10 ASP 40 HB3 0.03 -0.02 0.16 -0.04 2.70 2.83 1gk5A10 ARG 41 H -0.07 -0.21 -1.05 -0.55 8.46 6.59 1gk5A10 ARG 41 HA -0.32 0.18 0.63 -0.75 4.34 4.08 1gk5A10 ARG 41 HB2 -0.17 -0.10 -0.03 -0.04 1.90 1.56 1gk5A10 ARG 41 HB3 -0.36 0.40 0.13 -0.04 1.80 1.93 1gk5A10 ARG 41 HG2 -1.37 0.05 -0.20 -0.04 1.67 0.11 1gk5A10 ARG 41 HG3 -0.28 -0.28 -0.89 -0.04 1.67 0.18 1gk5A10 ARG 41 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.07 1gk5A10 ARG 41 HD3 -0.07 -0.10 -0.09 -0.04 3.22 2.92 1gk5A10 CYS 42 H -0.04 0.81 -0.22 -0.55 8.50 8.50 1gk5A10 CYS 42 HA 0.06 -0.09 -0.26 -0.75 4.58 3.53 1gk5A10 CYS 42 HB2 -0.09 0.21 -0.08 -0.04 2.97 2.97 1gk5A10 CYS 42 HB3 0.04 -0.03 -0.09 -0.04 2.97 2.85 1gk5A10 GLU 43 H 0.04 -0.13 -0.08 -0.55 8.60 7.89 1gk5A10 GLU 43 HA 0.02 0.19 0.71 -0.75 4.29 4.46 1gk5A10 GLU 43 HB2 -0.01 0.10 -0.06 -0.04 2.09 2.08 1gk5A10 GLU 43 HB3 0.03 -0.16 0.07 -0.04 1.99 1.89 1gk5A10 GLU 43 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.26 1gk5A10 GLU 43 HG3 0.06 -0.02 -0.36 -0.04 2.34 1.98 1gk5A10 HIS 44 H 0.16 0.16 0.13 -0.55 8.41 8.31 1gk5A10 HIS 44 HA 0.03 0.05 0.41 -0.75 4.63 4.37 1gk5A10 HIS 44 HB2 0.01 -0.03 0.03 -0.04 3.26 3.23 1gk5A10 HIS 44 HB3 0.02 -0.13 -0.04 -0.04 3.20 3.00 1gk5A10 HIS 44 HD2 -0.01 -0.07 -0.05 -0.04 6.97 6.80 1gk5A10 HIS 44 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 1gk5A10 ALA 45 H -0.05 0.25 0.38 -0.55 8.40 8.44 1gk5A10 ALA 45 HA -0.24 0.02 0.47 -0.75 4.34 3.84 1gk5A10 ALA 45 HB3 0.00 0.01 0.13 -0.04 1.41 1.52 1gk5A10 ASP 46 H -0.45 0.45 0.09 -0.55 8.40 7.95 1gk5A10 ASP 46 HA -0.25 0.11 0.75 -0.75 4.63 4.50 1gk5A10 ASP 46 HB2 -0.48 -0.03 -0.18 -0.04 2.71 1.98 1gk5A10 ASP 46 HB3 -0.15 0.10 0.18 -0.04 2.70 2.79 1gk5A10 LEU 47 H -0.30 0.07 -0.04 -0.55 8.37 7.55 1gk5A10 LEU 47 HA -0.21 0.10 0.45 -0.75 4.35 3.94 1gk5A10 LEU 47 HB2 -0.22 0.04 0.10 -0.04 1.64 1.51 1gk5A10 LEU 47 HB3 -0.12 -0.13 0.01 -0.04 1.64 1.37 1gk5A10 LEU 47 HG -0.33 0.10 0.07 -0.04 1.64 1.44 1gk5A10 LEU 47 HD13 -0.06 0.01 0.01 -0.04 0.93 0.85 1gk5A10 LEU 47 HD23 -0.07 -0.07 0.11 -0.04 0.89 0.81 1gk5A10 LEU 48 H -0.08 0.09 0.15 -0.55 8.37 7.98 1gk5A10 LEU 48 HA -0.05 0.26 0.82 -0.75 4.35 4.63 1gk5A10 LEU 48 HB2 -0.05 -0.03 0.03 -0.04 1.64 1.56 1gk5A10 LEU 48 HB3 -0.03 -0.01 0.13 -0.04 1.64 1.69 1gk5A10 LEU 48 HG -0.03 0.04 0.09 -0.04 1.64 1.69 1gk5A10 LEU 48 HD13 -0.05 0.03 -0.21 -0.04 0.93 0.66 1gk5A10 LEU 48 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.83 1gk5A10 ALA 49 H -0.06 0.03 -0.08 -0.55 8.40 7.75 1gk5A10 ALA 49 HA -0.03 0.04 0.16 -0.75 4.34 3.76 1gk5A10 ALA 49 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.31