============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 13 1.000 -3.643 4.300 4.004 -99.200 -91.000 TYR 27 0.840 -1.952 5.555 11.762 -99.200 -91.000 TYR 28 0.840 -4.788 5.285 8.155 -99.200 -91.000 TYR 35 0.840 4.257 -0.301 -1.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq8A11 ASP 1 HA 0.00 -0.05 0.17 -0.75 4.63 4.00 2jq8A11 ASP 1 HB2 -0.00 0.02 0.01 -0.04 2.71 2.70 2jq8A11 ASP 1 HB3 -0.00 -0.07 -0.14 -0.04 2.70 2.44 2jq8A11 GLN 2 H 0.00 0.13 0.03 -0.55 8.47 8.09 2jq8A11 GLN 2 HA 0.00 0.14 0.75 -0.75 4.36 4.49 2jq8A11 GLN 2 HB2 0.01 -0.07 0.23 -0.04 2.15 2.28 2jq8A11 GLN 2 HB3 0.01 0.12 0.16 -0.04 2.02 2.28 2jq8A11 GLN 2 HG2 0.01 -0.06 0.11 -0.04 2.40 2.42 2jq8A11 GLN 2 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 2jq8A11 GLN 2 HE21 0.02 -0.08 0.02 -0.04 6.97 6.89 2jq8A11 GLN 2 HE22 0.03 0.10 0.01 -0.04 7.69 7.79 2jq8A11 GLU 3 H -0.01 0.18 0.05 -0.55 8.60 8.27 2jq8A11 GLU 3 HA -0.00 0.17 0.52 -0.75 4.29 4.22 2jq8A11 GLU 3 HB2 -0.01 0.01 0.09 -0.04 2.09 2.13 2jq8A11 GLU 3 HB3 -0.01 0.08 0.06 -0.04 1.99 2.07 2jq8A11 GLU 3 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 2jq8A11 GLU 3 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.32 2jq8A11 SER 4 H -0.01 0.19 0.14 -0.55 8.46 8.23 2jq8A11 SER 4 HA -0.00 -0.00 0.81 -0.75 4.49 4.54 2jq8A11 SER 4 HB2 -0.01 0.08 -0.01 -0.04 3.95 3.97 2jq8A11 SER 4 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 2jq8A11 CYS 5 H -0.01 0.01 0.11 -0.55 8.50 8.06 2jq8A11 CYS 5 HA -0.03 0.11 0.53 -0.75 4.58 4.43 2jq8A11 CYS 5 HB2 -0.00 -0.08 -0.14 -0.04 2.97 2.71 2jq8A11 CYS 5 HB3 -0.06 0.17 -0.19 -0.04 2.97 2.85 2jq8A11 LYS 6 H -0.05 -0.15 0.16 -0.55 8.42 7.82 2jq8A11 LYS 6 HA -0.05 0.15 0.40 -0.75 4.32 4.07 2jq8A11 LYS 6 HB2 -0.03 0.06 0.10 -0.04 1.87 1.96 2jq8A11 LYS 6 HB3 -0.03 0.08 -0.37 -0.04 1.79 1.44 2jq8A11 LYS 6 HG2 -0.02 0.03 -0.09 -0.04 1.46 1.34 2jq8A11 LYS 6 HG3 -0.03 -0.04 -0.19 -0.04 1.46 1.15 2jq8A11 LYS 6 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 2jq8A11 LYS 6 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 2jq8A11 LYS 6 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 2jq8A11 LYS 6 HE3 -0.02 -0.03 -0.18 -0.04 2.99 2.71 2jq8A11 GLY 7 H -0.04 0.02 0.08 -0.55 8.43 7.94 2jq8A11 GLY 7 HA2 -0.05 0.16 0.65 -0.51 4.01 4.27 2jq8A11 GLY 7 HA3 -0.03 0.16 0.39 -0.51 4.01 4.01 2jq8A11 ARG 8 H -0.07 -0.05 0.15 -0.55 8.46 7.94 2jq8A11 ARG 8 HA -0.04 0.32 0.92 -0.75 4.34 4.78 2jq8A11 ARG 8 HB2 -0.05 -0.08 0.15 -0.04 1.90 1.88 2jq8A11 ARG 8 HB3 -0.08 0.12 0.25 -0.04 1.80 2.05 2jq8A11 ARG 8 HG2 -0.05 -0.14 -0.46 -0.04 1.67 0.98 2jq8A11 ARG 8 HG3 -0.05 -0.09 -0.02 -0.04 1.67 1.47 2jq8A11 ARG 8 HD2 -0.07 0.20 0.03 -0.04 3.22 3.34 2jq8A11 ARG 8 HD3 -0.07 0.05 0.11 -0.04 3.22 3.27 2jq8A11 CYS 9 H -0.09 -0.10 0.19 -0.55 8.50 7.96 2jq8A11 CYS 9 HA 0.05 0.38 0.35 -0.75 4.58 4.61 2jq8A11 CYS 9 HB2 -0.17 0.16 -0.08 -0.04 2.97 2.84 2jq8A11 CYS 9 HB3 -0.32 -0.06 -0.02 -0.04 2.97 2.54 2jq8A11 THR 10 H -0.04 -0.11 -0.43 -0.55 8.28 7.15 2jq8A11 THR 10 HA -0.01 0.19 0.43 -0.75 4.39 4.24 2jq8A11 THR 10 HB -0.02 0.07 -0.02 -0.04 4.32 4.32 2jq8A11 THR 10 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.14 2jq8A11 GLU 11 H -0.00 0.14 -0.47 -0.55 8.60 7.72 2jq8A11 GLU 11 HA 0.01 0.21 0.88 -0.75 4.29 4.64 2jq8A11 GLU 11 HB2 0.00 0.05 0.03 -0.04 2.09 2.13 2jq8A11 GLU 11 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 2jq8A11 GLU 11 HG2 -0.02 -0.19 -0.17 -0.04 2.34 1.92 2jq8A11 GLU 11 HG3 -0.02 0.07 -0.00 -0.04 2.34 2.36 2jq8A11 GLY 12 H 0.02 0.53 0.27 -0.55 8.43 8.71 2jq8A11 GLY 12 HA2 0.09 -0.02 0.31 -0.51 4.01 3.88 2jq8A11 GLY 12 HA3 0.07 0.19 0.70 -0.51 4.01 4.46 2jq8A11 PHE 13 H 0.22 0.15 0.10 -0.55 8.34 8.25 2jq8A11 PHE 13 HA 0.03 0.05 0.53 -0.75 4.62 4.48 2jq8A11 PHE 13 HB2 0.10 -0.14 0.02 -0.04 3.15 3.09 2jq8A11 PHE 13 HB3 0.07 0.06 0.08 -0.04 3.06 3.23 2jq8A11 PHE 13 HD2 -0.01 -0.16 -0.49 -0.04 7.28 6.58 2jq8A11 PHE 13 HE2 -0.12 -0.01 -0.28 -0.04 7.38 6.93 2jq8A11 PHE 13 HZ 0.05 0.09 -0.13 -0.04 7.32 7.29 2jq8A11 ASN 14 H -0.19 0.22 0.15 -0.55 8.53 8.16 2jq8A11 ASN 14 HA 0.06 0.21 0.89 -0.75 4.76 5.17 2jq8A11 ASN 14 HB2 -0.05 0.07 0.12 -0.04 2.88 2.98 2jq8A11 ASN 14 HB3 -0.06 -0.13 0.19 -0.04 2.79 2.75 2jq8A11 ASN 14 HD21 -0.02 -0.11 -0.04 -0.04 7.03 6.82 2jq8A11 ASN 14 HD22 -0.00 0.06 -0.04 -0.04 7.74 7.72 2jq8A11 VAL 15 H 0.10 0.27 -0.07 -0.55 8.24 7.99 2jq8A11 VAL 15 HA 0.08 0.15 0.33 -0.75 4.13 3.94 2jq8A11 VAL 15 HB -0.05 0.04 0.17 -0.04 2.12 2.23 2jq8A11 VAL 15 HG13 -0.47 0.02 0.01 -0.04 0.97 0.48 2jq8A11 VAL 15 HG23 -0.08 -0.02 -0.04 -0.04 0.95 0.77 2jq8A11 ASP 16 H -0.02 0.30 -0.86 -0.55 8.40 7.27 2jq8A11 ASP 16 HA -0.01 0.22 0.85 -0.75 4.63 4.94 2jq8A11 ASP 16 HB2 -0.00 0.04 -0.03 -0.04 2.71 2.67 2jq8A11 ASP 16 HB3 -0.01 -0.12 -0.14 -0.04 2.70 2.39 2jq8A11 LYS 17 H -0.05 0.08 0.09 -0.55 8.42 7.98 2jq8A11 LYS 17 HA -0.03 0.15 0.53 -0.75 4.32 4.22 2jq8A11 LYS 17 HB2 -0.09 0.10 0.03 -0.04 1.87 1.87 2jq8A11 LYS 17 HB3 -0.05 -0.15 0.20 -0.04 1.79 1.75 2jq8A11 LYS 17 HG2 -0.04 -0.08 -0.04 -0.04 1.46 1.26 2jq8A11 LYS 17 HG3 -0.06 -0.01 0.08 -0.04 1.46 1.43 2jq8A11 LYS 17 HD2 -0.03 0.00 0.02 -0.04 1.69 1.64 2jq8A11 LYS 17 HD3 -0.04 -0.02 0.06 -0.04 1.68 1.65 2jq8A11 LYS 17 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 2jq8A11 LYS 17 HE3 -0.02 0.06 0.00 -0.04 2.99 2.99 2jq8A11 LYS 18 H -0.04 0.00 0.14 -0.55 8.42 7.97 2jq8A11 LYS 18 HA -0.02 0.23 0.74 -0.75 4.32 4.52 2jq8A11 LYS 18 HB2 -0.02 -0.20 0.21 -0.04 1.87 1.82 2jq8A11 LYS 18 HB3 -0.01 0.39 0.09 -0.04 1.79 2.22 2jq8A11 LYS 18 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 2jq8A11 LYS 18 HG3 -0.01 0.08 -0.01 -0.04 1.46 1.47 2jq8A11 LYS 18 HD2 -0.02 -0.12 0.06 -0.04 1.69 1.56 2jq8A11 LYS 18 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2jq8A11 LYS 18 HE2 -0.01 0.07 -0.06 -0.04 2.99 2.95 2jq8A11 LYS 18 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2jq8A11 CYS 19 H -0.04 -0.02 0.16 -0.55 8.50 8.05 2jq8A11 CYS 19 HA -0.04 0.35 0.82 -0.75 4.58 4.96 2jq8A11 CYS 19 HB2 -0.01 0.07 -0.29 -0.04 2.97 2.70 2jq8A11 CYS 19 HB3 -0.01 -0.14 0.13 -0.04 2.97 2.90 2jq8A11 GLN 20 H -0.11 0.74 0.23 -0.55 8.47 8.79 2jq8A11 GLN 20 HA -0.24 0.13 0.91 -0.75 4.36 4.41 2jq8A11 GLN 20 HB2 -0.80 0.26 0.03 -0.04 2.15 1.59 2jq8A11 GLN 20 HB3 -1.09 -0.14 -0.13 -0.04 2.02 0.62 2jq8A11 GLN 20 HG2 -1.75 -0.05 -0.25 -0.04 2.40 0.30 2jq8A11 GLN 20 HG3 -0.58 -0.11 -0.01 -0.04 2.39 1.66 2jq8A11 GLN 20 HE21 -0.16 -0.03 -0.13 -0.04 6.97 6.61 2jq8A11 GLN 20 HE22 -0.07 0.37 -0.44 -0.04 7.69 7.50 2jq8A11 CYS 21 H -0.11 0.26 0.05 -0.55 8.50 8.15 2jq8A11 CYS 21 HA 0.23 0.18 0.83 -0.75 4.58 5.07 2jq8A11 CYS 21 HB2 -0.00 -0.20 0.10 -0.04 2.97 2.84 2jq8A11 CYS 21 HB3 0.13 0.09 0.04 -0.04 2.97 3.19 2jq8A11 ASP 22 H 0.19 0.28 0.03 -0.55 8.40 8.35 2jq8A11 ASP 22 HA 0.22 0.26 0.46 -0.75 4.63 4.81 2jq8A11 ASP 22 HB2 0.24 0.14 -0.49 -0.04 2.71 2.56 2jq8A11 ASP 22 HB3 0.53 -0.09 -0.22 -0.04 2.70 2.88 2jq8A11 GLU 23 H 0.14 0.25 0.14 -0.55 8.60 8.58 2jq8A11 GLU 23 HA 0.01 0.18 0.73 -0.75 4.29 4.46 2jq8A11 GLU 23 HB2 0.05 0.09 0.13 -0.04 2.09 2.32 2jq8A11 GLU 23 HB3 0.06 -0.01 0.14 -0.04 1.99 2.14 2jq8A11 GLU 23 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 2jq8A11 GLU 23 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 2jq8A11 LEU 24 H 0.18 0.09 -0.06 -0.55 8.37 8.03 2jq8A11 LEU 24 HA 0.04 0.16 0.37 -0.75 4.35 4.17 2jq8A11 LEU 24 HB2 0.17 -0.04 0.03 -0.04 1.64 1.76 2jq8A11 LEU 24 HB3 -0.07 0.04 0.10 -0.04 1.64 1.67 2jq8A11 LEU 24 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 2jq8A11 LEU 24 HD13 0.03 0.02 0.03 -0.04 0.93 0.96 2jq8A11 LEU 24 HD23 -0.29 0.02 0.01 -0.04 0.89 0.60 2jq8A11 CYS 25 H 0.20 0.22 -1.27 -0.55 8.50 7.10 2jq8A11 CYS 25 HA 0.72 0.09 0.10 -0.75 4.58 4.74 2jq8A11 CYS 25 HB2 0.15 0.04 -0.05 -0.04 2.97 3.07 2jq8A11 CYS 25 HB3 0.09 0.35 0.05 -0.04 2.97 3.42 2jq8A11 SER 26 H 0.08 0.25 -0.20 -0.55 8.46 8.05 2jq8A11 SER 26 HA 0.05 0.09 0.36 -0.75 4.49 4.24 2jq8A11 SER 26 HB2 0.02 0.08 -0.07 -0.04 3.95 3.94 2jq8A11 SER 26 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 2jq8A11 TYR 27 H 0.12 0.04 -0.44 -0.55 8.29 7.46 2jq8A11 TYR 27 HA -0.13 0.09 0.33 -0.75 4.56 4.11 2jq8A11 TYR 27 HB2 -0.18 -0.03 0.06 -0.04 3.06 2.86 2jq8A11 TYR 27 HB3 -0.31 0.10 0.12 -0.04 2.98 2.84 2jq8A11 TYR 27 HD2 -0.90 -0.01 -0.04 -0.04 7.15 6.16 2jq8A11 TYR 27 HE2 -0.57 -0.00 -0.04 -0.04 6.85 6.20 2jq8A11 TYR 28 H 0.03 0.29 -0.15 -0.55 8.29 7.91 2jq8A11 TYR 28 HA -0.33 0.15 0.58 -0.75 4.56 4.22 2jq8A11 TYR 28 HB2 0.11 -0.04 -0.02 -0.04 3.06 3.07 2jq8A11 TYR 28 HB3 0.06 0.06 -0.01 -0.04 2.98 3.06 2jq8A11 TYR 28 HD2 -0.79 0.06 -0.04 -0.04 7.15 6.34 2jq8A11 TYR 28 HE2 -0.28 -0.03 -0.04 -0.04 6.85 6.47 2jq8A11 GLN 29 H 0.09 0.01 -0.63 -0.55 8.47 7.40 2jq8A11 GLN 29 HA 0.07 -0.06 0.31 -0.75 4.36 3.92 2jq8A11 GLN 29 HB2 -0.01 0.07 -0.41 -0.04 2.15 1.75 2jq8A11 GLN 29 HB3 0.02 -0.00 0.29 -0.04 2.02 2.29 2jq8A11 GLN 29 HG2 0.01 -0.06 0.07 -0.04 2.40 2.37 2jq8A11 GLN 29 HG3 0.02 -0.05 0.09 -0.04 2.39 2.40 2jq8A11 GLN 29 HE21 -0.03 0.56 0.09 -0.04 6.97 7.55 2jq8A11 GLN 29 HE22 -0.04 -0.10 0.01 -0.04 7.69 7.52 2jq8A11 SER 30 H 0.24 0.28 -0.16 -0.55 8.46 8.27 2jq8A11 SER 30 HA 0.08 0.24 0.80 -0.75 4.49 4.85 2jq8A11 SER 30 HB2 0.20 -0.17 0.10 -0.04 3.95 4.04 2jq8A11 SER 30 HB3 0.08 0.22 0.09 -0.04 3.93 4.28 2jq8A11 CYS 31 H 0.07 0.20 -0.07 -0.55 8.50 8.15 2jq8A11 CYS 31 HA 0.03 0.52 1.06 -0.75 4.58 5.44 2jq8A11 CYS 31 HB2 0.04 0.03 -0.12 -0.04 2.97 2.89 2jq8A11 CYS 31 HB3 0.05 -0.05 0.14 -0.04 2.97 3.07 2jq8A11 CYS 32 H 0.06 0.31 0.11 -0.55 8.50 8.43 2jq8A11 CYS 32 HA 0.02 0.23 0.76 -0.75 4.58 4.84 2jq8A11 CYS 32 HB2 0.04 -0.20 -0.10 -0.04 2.97 2.66 2jq8A11 CYS 32 HB3 0.01 0.36 -0.13 -0.04 2.97 3.17 2jq8A11 THR 33 H 0.03 0.38 0.14 -0.55 8.28 8.28 2jq8A11 THR 33 HA 0.04 0.11 0.35 -0.75 4.39 4.14 2jq8A11 THR 33 HB 0.02 0.01 -0.01 -0.04 4.32 4.30 2jq8A11 THR 33 HG23 0.02 0.02 0.07 -0.04 1.22 1.29 2jq8A11 ASP 34 H 0.04 0.09 -0.43 -0.55 8.40 7.55 2jq8A11 ASP 34 HA 0.03 0.18 0.41 -0.75 4.63 4.50 2jq8A11 ASP 34 HB2 0.01 -0.16 0.23 -0.04 2.71 2.74 2jq8A11 ASP 34 HB3 -0.01 0.09 0.20 -0.04 2.70 2.94 2jq8A11 TYR 35 H 0.15 0.43 -0.66 -0.55 8.29 7.65 2jq8A11 TYR 35 HA -0.00 -0.02 0.42 -0.75 4.56 4.21 2jq8A11 TYR 35 HB2 0.01 0.14 0.14 -0.04 3.06 3.31 2jq8A11 TYR 35 HB3 0.01 0.02 0.11 -0.04 2.98 3.08 2jq8A11 TYR 35 HD2 0.01 -0.02 -0.18 -0.04 7.15 6.92 2jq8A11 TYR 35 HE2 0.02 -0.03 -0.20 -0.04 6.85 6.59 2jq8A11 THR 36 H 0.19 0.24 -0.01 -0.55 8.28 8.14 2jq8A11 THR 36 HA 0.18 0.04 0.37 -0.75 4.39 4.23 2jq8A11 THR 36 HB 0.07 0.09 -0.02 -0.04 4.32 4.41 2jq8A11 THR 36 HG23 0.12 0.01 0.02 -0.04 1.22 1.33 2jq8A11 ALA 37 H 0.05 -0.04 -0.44 -0.55 8.40 7.42 2jq8A11 ALA 37 HA 0.01 0.12 0.43 -0.75 4.34 4.15 2jq8A11 ALA 37 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 2jq8A11 GLU 38 H -0.03 0.40 -0.11 -0.55 8.60 8.31 2jq8A11 GLU 38 HA -0.04 0.16 0.47 -0.75 4.29 4.12 2jq8A11 GLU 38 HB2 -0.08 -0.04 0.06 -0.04 2.09 1.99 2jq8A11 GLU 38 HB3 -0.06 -0.01 -0.07 -0.04 1.99 1.80 2jq8A11 GLU 38 HG2 -0.02 -0.11 0.04 -0.04 2.34 2.20 2jq8A11 GLU 38 HG3 -0.03 0.19 0.05 -0.04 2.34 2.51 2jq8A11 CYS 39 H -0.19 0.26 0.12 -0.55 8.50 8.15 2jq8A11 CYS 39 HA -0.18 0.04 0.27 -0.75 4.58 3.95 2jq8A11 CYS 39 HB2 -0.94 0.07 0.05 -0.04 2.97 2.10 2jq8A11 CYS 39 HB3 -0.54 -0.01 -0.07 -0.04 2.97 2.31 2jq8A11 LYS 40 H -0.06 0.26 -0.09 -0.55 8.42 7.97 2jq8A11 LYS 40 HA 0.05 0.01 0.26 -0.75 4.32 3.88 2jq8A11 LYS 40 HB2 -0.01 0.21 -0.03 -0.04 1.87 2.00 2jq8A11 LYS 40 HB3 0.01 -0.12 -0.01 -0.04 1.79 1.63 2jq8A11 LYS 40 HG2 0.00 0.27 -0.24 -0.04 1.46 1.46 2jq8A11 LYS 40 HG3 -0.02 0.12 -0.38 -0.04 1.46 1.15 2jq8A11 LYS 40 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 2jq8A11 LYS 40 HD3 0.01 -0.10 -0.05 -0.04 1.68 1.49 2jq8A11 LYS 40 HE2 0.01 -0.11 -0.01 -0.04 2.99 2.84 2jq8A11 LYS 40 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 2jq8A11 PRO 41 HA 0.14 0.07 0.18 -0.51 4.44 4.33 2jq8A11 PRO 41 HB2 0.11 0.07 0.00 -0.04 2.28 2.41 2jq8A11 PRO 41 HB3 0.30 -0.02 0.01 -0.04 2.02 2.27 2jq8A11 PRO 41 HG2 0.11 0.02 0.08 -0.04 2.03 2.20 2jq8A11 PRO 41 HG3 0.19 0.00 0.01 -0.04 2.03 2.18 2jq8A11 PRO 41 HD2 0.15 0.14 0.11 -0.04 3.68 4.04 2jq8A11 PRO 41 HD3 0.42 0.03 -0.06 -0.04 3.65 4.00 2jq8A11 GLN 42 H 0.07 0.15 -0.08 -0.55 8.47 8.06 2jq8A11 GLN 42 HA 0.03 0.17 0.56 -0.75 4.36 4.37 2jq8A11 GLN 42 HB2 0.04 -0.02 -0.32 -0.04 2.15 1.81 2jq8A11 GLN 42 HB3 0.03 -0.06 -0.02 -0.04 2.02 1.92 2jq8A11 GLN 42 HG2 0.02 0.11 0.08 -0.04 2.40 2.57 2jq8A11 GLN 42 HG3 0.02 -0.01 -0.05 -0.04 2.39 2.31 2jq8A11 GLN 42 HE21 0.01 0.05 -0.06 -0.04 6.97 6.93 2jq8A11 GLN 42 HE22 0.01 -0.02 -0.15 -0.04 7.69 7.49 2jq8A11 VAL 43 H 0.02 0.25 -0.04 -0.55 8.24 7.92 2jq8A11 VAL 43 HA 0.02 0.15 0.84 -0.75 4.13 4.39 2jq8A11 VAL 43 HB 0.01 0.00 0.17 -0.04 2.12 2.27 2jq8A11 VAL 43 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 2jq8A11 VAL 43 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 2jq8A11 THR 44 H 0.02 0.28 -0.13 -0.55 8.28 7.90 2jq8A11 THR 44 HA 0.01 0.05 0.35 -0.75 4.39 4.04 2jq8A11 THR 44 HB 0.01 -0.02 0.04 -0.04 4.32 4.30 2jq8A11 THR 44 HG23 0.01 0.03 -0.13 -0.04 1.22 1.08 2jq8A11 ARG 45 H 0.01 0.21 0.22 -0.55 8.46 8.35 2jq8A11 ARG 45 HA 0.01 0.02 0.65 -0.75 4.34 4.26 2jq8A11 ARG 45 HB2 0.01 0.07 0.13 -0.04 1.90 2.06 2jq8A11 ARG 45 HB3 0.01 -0.00 0.22 -0.04 1.80 1.98 2jq8A11 ARG 45 HG2 0.00 -0.00 0.01 -0.04 1.67 1.64 2jq8A11 ARG 45 HG3 0.00 0.01 -0.16 -0.04 1.67 1.48 2jq8A11 ARG 45 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 2jq8A11 ARG 45 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 2jq8A11 GLY 46 H 0.01 0.08 0.17 -0.55 8.43 8.14 2jq8A11 GLY 46 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 2jq8A11 GLY 46 HA3 0.00 0.14 0.62 -0.51 4.01 4.26 2jq8A11 ASP 47 H 0.00 -0.01 0.10 -0.55 8.40 7.95 2jq8A11 ASP 47 HA 0.00 0.23 0.50 -0.75 4.63 4.61 2jq8A11 ASP 47 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 2jq8A11 ASP 47 HB3 0.01 0.02 0.09 -0.04 2.70 2.78