============================================================================= 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 -3.794 4.222 3.775 -99.200 -91.000 TYR 27 0.840 -1.984 5.999 11.213 -99.200 -91.000 TYR 28 0.840 -4.773 4.536 7.705 -99.200 -91.000 TYR 35 0.840 3.889 -1.360 -0.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq8A20 ASP 1 HA -0.01 -0.17 0.19 -0.75 4.63 3.88 2jq8A20 ASP 1 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 2jq8A20 ASP 1 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.66 2jq8A20 GLN 2 H -0.02 0.12 -0.22 -0.55 8.47 7.80 2jq8A20 GLN 2 HA -0.02 -0.10 0.24 -0.75 4.36 3.72 2jq8A20 GLN 2 HB2 -0.00 0.16 -0.23 -0.04 2.15 2.03 2jq8A20 GLN 2 HB3 -0.00 -0.07 0.28 -0.04 2.02 2.18 2jq8A20 GLN 2 HG2 -0.02 0.18 0.12 -0.04 2.40 2.65 2jq8A20 GLN 2 HG3 -0.00 0.02 -0.04 -0.04 2.39 2.33 2jq8A20 GLN 2 HE21 -0.02 0.05 -0.18 -0.04 6.97 6.78 2jq8A20 GLN 2 HE22 -0.01 0.08 -0.76 -0.04 7.69 6.97 2jq8A20 GLU 3 H -0.02 -0.06 -0.23 -0.55 8.60 7.75 2jq8A20 GLU 3 HA -0.00 0.22 0.39 -0.75 4.29 4.15 2jq8A20 GLU 3 HB2 -0.01 -0.08 0.18 -0.04 2.09 2.14 2jq8A20 GLU 3 HB3 -0.01 0.04 0.11 -0.04 1.99 2.09 2jq8A20 GLU 3 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 2jq8A20 GLU 3 HG3 -0.01 0.18 -0.17 -0.04 2.34 2.30 2jq8A20 SER 4 H -0.01 0.17 0.13 -0.55 8.46 8.20 2jq8A20 SER 4 HA 0.01 0.12 0.90 -0.75 4.49 4.76 2jq8A20 SER 4 HB2 -0.00 0.15 -0.05 -0.04 3.95 4.01 2jq8A20 SER 4 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 2jq8A20 CYS 5 H 0.01 0.13 0.08 -0.55 8.50 8.18 2jq8A20 CYS 5 HA -0.00 0.15 0.69 -0.75 4.58 4.66 2jq8A20 CYS 5 HB2 0.06 -0.04 -0.12 -0.04 2.97 2.83 2jq8A20 CYS 5 HB3 0.04 0.09 -0.08 -0.04 2.97 2.97 2jq8A20 LYS 6 H 0.00 -0.09 0.08 -0.55 8.42 7.86 2jq8A20 LYS 6 HA -0.00 0.15 0.23 -0.75 4.32 3.95 2jq8A20 LYS 6 HB2 -0.00 0.05 0.11 -0.04 1.87 1.98 2jq8A20 LYS 6 HB3 -0.00 0.30 0.14 -0.04 1.79 2.19 2jq8A20 LYS 6 HG2 -0.01 0.03 -0.21 -0.04 1.46 1.23 2jq8A20 LYS 6 HG3 -0.01 -0.10 -0.12 -0.04 1.46 1.19 2jq8A20 LYS 6 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 2jq8A20 LYS 6 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.56 2jq8A20 LYS 6 HE2 -0.01 -0.03 -0.21 -0.04 2.99 2.70 2jq8A20 LYS 6 HE3 -0.00 0.01 -0.19 -0.04 2.99 2.77 2jq8A20 GLY 7 H -0.01 0.09 0.03 -0.55 8.43 8.00 2jq8A20 GLY 7 HA2 -0.00 0.19 0.78 -0.51 4.01 4.46 2jq8A20 GLY 7 HA3 -0.01 0.15 0.36 -0.51 4.01 4.00 2jq8A20 ARG 8 H 0.00 0.00 0.11 -0.55 8.46 8.02 2jq8A20 ARG 8 HA -0.04 0.33 0.95 -0.75 4.34 4.83 2jq8A20 ARG 8 HB2 -0.05 0.07 0.18 -0.04 1.90 2.06 2jq8A20 ARG 8 HB3 -0.12 0.07 0.20 -0.04 1.80 1.91 2jq8A20 ARG 8 HG2 -0.03 -0.27 -0.30 -0.04 1.67 1.02 2jq8A20 ARG 8 HG3 -0.05 -0.06 -0.03 -0.04 1.67 1.49 2jq8A20 ARG 8 HD2 -0.10 0.25 0.03 -0.04 3.22 3.36 2jq8A20 ARG 8 HD3 -0.10 0.05 0.12 -0.04 3.22 3.25 2jq8A20 CYS 9 H 0.03 -0.04 0.17 -0.55 8.50 8.11 2jq8A20 CYS 9 HA 0.05 0.07 0.45 -0.75 4.58 4.40 2jq8A20 CYS 9 HB2 0.06 0.10 0.01 -0.04 2.97 3.09 2jq8A20 CYS 9 HB3 0.10 0.05 0.03 -0.04 2.97 3.10 2jq8A20 THR 10 H 0.01 -0.07 -0.52 -0.55 8.28 7.16 2jq8A20 THR 10 HA 0.02 0.16 0.43 -0.75 4.39 4.25 2jq8A20 THR 10 HB 0.01 0.07 -0.01 -0.04 4.32 4.35 2jq8A20 THR 10 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 2jq8A20 GLU 11 H 0.01 0.27 -0.42 -0.55 8.60 7.91 2jq8A20 GLU 11 HA 0.01 0.21 0.86 -0.75 4.29 4.62 2jq8A20 GLU 11 HB2 -0.00 0.01 0.02 -0.04 2.09 2.07 2jq8A20 GLU 11 HB3 0.00 0.00 0.01 -0.04 1.99 1.97 2jq8A20 GLU 11 HG2 -0.01 -0.14 -0.09 -0.04 2.34 2.06 2jq8A20 GLU 11 HG3 -0.02 0.00 0.07 -0.04 2.34 2.35 2jq8A20 GLY 12 H 0.02 0.03 -0.11 -0.55 8.43 7.82 2jq8A20 GLY 12 HA2 0.06 -0.09 0.36 -0.51 4.01 3.83 2jq8A20 GLY 12 HA3 0.06 0.17 0.63 -0.51 4.01 4.36 2jq8A20 PHE 13 H 0.20 0.07 0.11 -0.55 8.34 8.17 2jq8A20 PHE 13 HA -0.02 0.01 0.31 -0.75 4.62 4.16 2jq8A20 PHE 13 HB2 0.06 -0.17 0.07 -0.04 3.15 3.06 2jq8A20 PHE 13 HB3 0.05 0.08 0.09 -0.04 3.06 3.24 2jq8A20 PHE 13 HD2 -0.07 -0.17 -0.47 -0.04 7.28 6.53 2jq8A20 PHE 13 HE2 -0.31 0.00 -0.27 -0.04 7.38 6.76 2jq8A20 PHE 13 HZ -0.42 0.12 -0.14 -0.04 7.32 6.85 2jq8A20 ASN 14 H -0.24 0.21 0.22 -0.55 8.53 8.17 2jq8A20 ASN 14 HA 0.04 0.20 0.86 -0.75 4.76 5.10 2jq8A20 ASN 14 HB2 -0.09 0.11 0.20 -0.04 2.88 3.06 2jq8A20 ASN 14 HB3 -0.09 -0.20 0.24 -0.04 2.79 2.69 2jq8A20 ASN 14 HD21 -0.03 -0.16 -0.01 -0.04 7.03 6.78 2jq8A20 ASN 14 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.74 2jq8A20 VAL 15 H 0.13 0.30 -0.05 -0.55 8.24 8.07 2jq8A20 VAL 15 HA 0.13 0.13 0.39 -0.75 4.13 4.02 2jq8A20 VAL 15 HB 0.07 0.03 0.18 -0.04 2.12 2.37 2jq8A20 VAL 15 HG13 -0.09 0.02 0.00 -0.04 0.97 0.85 2jq8A20 VAL 15 HG23 0.19 -0.01 -0.03 -0.04 0.95 1.06 2jq8A20 ASP 16 H -0.04 0.36 -0.73 -0.55 8.40 7.44 2jq8A20 ASP 16 HA -0.00 0.20 0.75 -0.75 4.63 4.83 2jq8A20 ASP 16 HB2 0.00 0.06 -0.03 -0.04 2.71 2.70 2jq8A20 ASP 16 HB3 -0.00 -0.11 -0.17 -0.04 2.70 2.37 2jq8A20 LYS 17 H -0.08 0.06 0.13 -0.55 8.42 7.98 2jq8A20 LYS 17 HA -0.05 0.08 0.37 -0.75 4.32 3.97 2jq8A20 LYS 17 HB2 -0.13 0.08 0.21 -0.04 1.87 1.98 2jq8A20 LYS 17 HB3 -0.09 -0.03 0.14 -0.04 1.79 1.76 2jq8A20 LYS 17 HG2 -0.05 -0.01 0.07 -0.04 1.46 1.42 2jq8A20 LYS 17 HG3 -0.07 0.02 0.12 -0.04 1.46 1.48 2jq8A20 LYS 17 HD2 -0.04 0.03 0.07 -0.04 1.69 1.71 2jq8A20 LYS 17 HD3 -0.05 -0.18 0.16 -0.04 1.68 1.57 2jq8A20 LYS 17 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 2jq8A20 LYS 17 HE3 -0.03 0.06 0.03 -0.04 2.99 3.01 2jq8A20 LYS 18 H -0.05 0.05 0.21 -0.55 8.42 8.08 2jq8A20 LYS 18 HA -0.03 0.27 0.57 -0.75 4.32 4.37 2jq8A20 LYS 18 HB2 -0.03 -0.14 0.05 -0.04 1.87 1.72 2jq8A20 LYS 18 HB3 -0.02 0.12 0.14 -0.04 1.79 1.98 2jq8A20 LYS 18 HG2 -0.03 -0.04 0.16 -0.04 1.46 1.51 2jq8A20 LYS 18 HG3 -0.02 -0.03 0.12 -0.04 1.46 1.49 2jq8A20 LYS 18 HD2 -0.01 0.07 0.05 -0.04 1.69 1.75 2jq8A20 LYS 18 HD3 -0.01 0.05 0.03 -0.04 1.68 1.70 2jq8A20 LYS 18 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 2jq8A20 LYS 18 HE3 -0.02 -0.06 0.04 -0.04 2.99 2.92 2jq8A20 CYS 19 H -0.06 0.05 0.10 -0.55 8.50 8.05 2jq8A20 CYS 19 HA -0.05 0.25 0.87 -0.75 4.58 4.89 2jq8A20 CYS 19 HB2 -0.03 -0.14 -0.05 -0.04 2.97 2.70 2jq8A20 CYS 19 HB3 -0.05 0.04 -0.19 -0.04 2.97 2.73 2jq8A20 GLN 20 H -0.10 0.23 -0.02 -0.55 8.47 8.03 2jq8A20 GLN 20 HA -0.38 0.15 0.85 -0.75 4.36 4.23 2jq8A20 GLN 20 HB2 -0.12 0.48 0.21 -0.04 2.15 2.68 2jq8A20 GLN 20 HB3 -0.70 -0.12 -0.09 -0.04 2.02 1.07 2jq8A20 GLN 20 HG2 -0.15 -0.00 -0.15 -0.04 2.40 2.05 2jq8A20 GLN 20 HG3 -0.34 0.04 -0.43 -0.04 2.39 1.63 2jq8A20 GLN 20 HE21 -0.06 0.12 -0.19 -0.04 6.97 6.79 2jq8A20 GLN 20 HE22 -0.03 0.06 -0.08 -0.04 7.69 7.59 2jq8A20 CYS 21 H -0.27 0.28 0.04 -0.55 8.50 8.00 2jq8A20 CYS 21 HA -0.29 0.14 0.61 -0.75 4.58 4.28 2jq8A20 CYS 21 HB2 0.13 -0.04 0.03 -0.04 2.97 3.05 2jq8A20 CYS 21 HB3 0.17 0.06 0.12 -0.04 2.97 3.28 2jq8A20 ASP 22 H -0.17 0.28 0.05 -0.55 8.40 8.01 2jq8A20 ASP 22 HA 0.07 0.21 0.37 -0.75 4.63 4.53 2jq8A20 ASP 22 HB2 0.04 0.21 -0.39 -0.04 2.71 2.53 2jq8A20 ASP 22 HB3 0.41 -0.06 -0.16 -0.04 2.70 2.85 2jq8A20 GLU 23 H 0.11 0.24 0.16 -0.55 8.60 8.56 2jq8A20 GLU 23 HA 0.09 0.20 0.74 -0.75 4.29 4.57 2jq8A20 GLU 23 HB2 0.08 0.10 0.14 -0.04 2.09 2.37 2jq8A20 GLU 23 HB3 0.07 -0.02 0.16 -0.04 1.99 2.17 2jq8A20 GLU 23 HG2 0.04 0.05 -0.03 -0.04 2.34 2.36 2jq8A20 GLU 23 HG3 0.05 -0.04 -0.19 -0.04 2.34 2.12 2jq8A20 LEU 24 H 0.19 0.06 -0.07 -0.55 8.37 8.01 2jq8A20 LEU 24 HA 0.10 0.19 0.41 -0.75 4.35 4.30 2jq8A20 LEU 24 HB2 0.28 -0.06 0.05 -0.04 1.64 1.86 2jq8A20 LEU 24 HB3 0.07 0.06 0.10 -0.04 1.64 1.83 2jq8A20 LEU 24 HG 0.04 -0.04 0.00 -0.04 1.64 1.60 2jq8A20 LEU 24 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 2jq8A20 LEU 24 HD23 -0.21 0.03 0.01 -0.04 0.89 0.68 2jq8A20 CYS 25 H 0.16 0.22 -1.10 -0.55 8.50 7.24 2jq8A20 CYS 25 HA 0.48 0.12 0.20 -0.75 4.58 4.63 2jq8A20 CYS 25 HB2 -0.06 0.08 -0.07 -0.04 2.97 2.87 2jq8A20 CYS 25 HB3 -0.11 0.08 0.06 -0.04 2.97 2.96 2jq8A20 SER 26 H 0.08 0.27 -0.24 -0.55 8.46 8.02 2jq8A20 SER 26 HA 0.04 0.10 0.39 -0.75 4.49 4.27 2jq8A20 SER 26 HB2 0.05 0.07 -0.08 -0.04 3.95 3.95 2jq8A20 SER 26 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 2jq8A20 TYR 27 H 0.15 0.04 -0.53 -0.55 8.29 7.39 2jq8A20 TYR 27 HA -0.11 0.11 0.38 -0.75 4.56 4.18 2jq8A20 TYR 27 HB2 -0.13 -0.04 0.06 -0.04 3.06 2.91 2jq8A20 TYR 27 HB3 -0.20 0.14 0.15 -0.04 2.98 3.03 2jq8A20 TYR 27 HD2 -0.70 -0.01 -0.02 -0.04 7.15 6.38 2jq8A20 TYR 27 HE2 -0.50 -0.00 -0.04 -0.04 6.85 6.27 2jq8A20 TYR 28 H 0.11 0.26 -0.19 -0.55 8.29 7.92 2jq8A20 TYR 28 HA -0.39 0.16 0.56 -0.75 4.56 4.13 2jq8A20 TYR 28 HB2 -0.01 -0.04 -0.01 -0.04 3.06 2.95 2jq8A20 TYR 28 HB3 -0.06 0.04 -0.00 -0.04 2.98 2.92 2jq8A20 TYR 28 HD2 -0.43 0.14 -0.02 -0.04 7.15 6.80 2jq8A20 TYR 28 HE2 -0.43 -0.03 -0.05 -0.04 6.85 6.30 2jq8A20 GLN 29 H 0.04 0.06 -0.55 -0.55 8.47 7.47 2jq8A20 GLN 29 HA 0.02 -0.03 0.28 -0.75 4.36 3.87 2jq8A20 GLN 29 HB2 -0.04 0.14 -0.40 -0.04 2.15 1.80 2jq8A20 GLN 29 HB3 -0.00 -0.05 0.26 -0.04 2.02 2.19 2jq8A20 GLN 29 HG2 -0.02 0.24 -0.01 -0.04 2.40 2.56 2jq8A20 GLN 29 HG3 -0.03 -0.03 -0.02 -0.04 2.39 2.27 2jq8A20 GLN 29 HE21 0.00 0.07 0.04 -0.04 6.97 7.03 2jq8A20 GLN 29 HE22 0.01 -0.06 0.02 -0.04 7.69 7.61 2jq8A20 SER 30 H 0.12 0.23 -0.25 -0.55 8.46 8.01 2jq8A20 SER 30 HA 0.04 0.19 0.72 -0.75 4.49 4.68 2jq8A20 SER 30 HB2 0.12 -0.10 0.02 -0.04 3.95 3.95 2jq8A20 SER 30 HB3 0.04 0.00 0.03 -0.04 3.93 3.97 2jq8A20 CYS 31 H 0.01 0.18 -0.04 -0.55 8.50 8.10 2jq8A20 CYS 31 HA -0.07 0.38 1.00 -0.75 4.58 5.13 2jq8A20 CYS 31 HB2 -0.07 0.09 -0.04 -0.04 2.97 2.91 2jq8A20 CYS 31 HB3 -0.32 -0.09 0.16 -0.04 2.97 2.67 2jq8A20 CYS 32 H -0.05 0.38 0.21 -0.55 8.50 8.49 2jq8A20 CYS 32 HA 0.01 0.19 0.50 -0.75 4.58 4.53 2jq8A20 CYS 32 HB2 0.08 -0.11 -0.08 -0.04 2.97 2.82 2jq8A20 CYS 32 HB3 0.03 0.05 -0.08 -0.04 2.97 2.93 2jq8A20 THR 33 H 0.03 0.32 0.20 -0.55 8.28 8.28 2jq8A20 THR 33 HA 0.05 0.15 0.48 -0.75 4.39 4.31 2jq8A20 THR 33 HB 0.02 0.01 0.04 -0.04 4.32 4.35 2jq8A20 THR 33 HG23 0.02 0.01 0.10 -0.04 1.22 1.31 2jq8A20 ASP 34 H 0.05 0.13 -0.22 -0.55 8.40 7.81 2jq8A20 ASP 34 HA 0.03 0.24 0.78 -0.75 4.63 4.92 2jq8A20 ASP 34 HB2 0.02 0.06 0.13 -0.04 2.71 2.87 2jq8A20 ASP 34 HB3 0.02 -0.06 0.21 -0.04 2.70 2.82 2jq8A20 TYR 35 H 0.16 0.51 -0.65 -0.55 8.29 7.76 2jq8A20 TYR 35 HA -0.01 -0.03 0.33 -0.75 4.56 4.10 2jq8A20 TYR 35 HB2 0.00 -0.07 0.12 -0.04 3.06 3.07 2jq8A20 TYR 35 HB3 0.01 0.22 0.09 -0.04 2.98 3.26 2jq8A20 TYR 35 HD2 0.01 -0.02 -0.02 -0.04 7.15 7.08 2jq8A20 TYR 35 HE2 0.02 0.02 -0.12 -0.04 6.85 6.73 2jq8A20 THR 36 H 0.02 0.21 -0.18 -0.55 8.28 7.79 2jq8A20 THR 36 HA -0.35 0.07 0.49 -0.75 4.39 3.85 2jq8A20 THR 36 HB -0.06 0.09 -0.07 -0.04 4.32 4.24 2jq8A20 THR 36 HG23 -0.06 0.02 -0.00 -0.04 1.22 1.13 2jq8A20 ALA 37 H -0.03 -0.03 -0.39 -0.55 8.40 7.39 2jq8A20 ALA 37 HA -0.04 0.13 0.43 -0.75 4.34 4.11 2jq8A20 ALA 37 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 2jq8A20 GLU 38 H -0.03 0.53 -0.04 -0.55 8.60 8.52 2jq8A20 GLU 38 HA -0.02 0.17 0.46 -0.75 4.29 4.14 2jq8A20 GLU 38 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2jq8A20 GLU 38 HB3 -0.00 -0.06 -0.31 -0.04 1.99 1.58 2jq8A20 GLU 38 HG2 -0.00 0.13 0.00 -0.04 2.34 2.43 2jq8A20 GLU 38 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.21 2jq8A20 CYS 39 H -0.09 0.22 -0.02 -0.55 8.50 8.06 2jq8A20 CYS 39 HA -0.03 0.11 0.49 -0.75 4.58 4.40 2jq8A20 CYS 39 HB2 0.08 -0.24 0.02 -0.04 2.97 2.79 2jq8A20 CYS 39 HB3 -0.24 0.26 0.15 -0.04 2.97 3.10 2jq8A20 LYS 40 H -0.27 0.19 -0.04 -0.55 8.42 7.75 2jq8A20 LYS 40 HA -0.17 0.16 0.41 -0.75 4.32 3.96 2jq8A20 LYS 40 HB2 -0.07 0.18 -0.41 -0.04 1.87 1.52 2jq8A20 LYS 40 HB3 -0.07 -0.12 0.11 -0.04 1.79 1.67 2jq8A20 LYS 40 HG2 -0.08 0.18 -0.22 -0.04 1.46 1.30 2jq8A20 LYS 40 HG3 -0.05 -0.01 -0.12 -0.04 1.46 1.25 2jq8A20 LYS 40 HD2 -0.04 -0.08 0.01 -0.04 1.69 1.53 2jq8A20 LYS 40 HD3 -0.07 -0.06 0.05 -0.04 1.68 1.57 2jq8A20 LYS 40 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.93 2jq8A20 LYS 40 HE3 -0.04 0.08 0.05 -0.04 2.99 3.05 2jq8A20 PRO 41 HA -0.05 0.18 0.50 -0.51 4.44 4.56 2jq8A20 PRO 41 HB2 0.02 0.03 0.10 -0.04 2.28 2.39 2jq8A20 PRO 41 HB3 -0.04 -0.02 -0.02 -0.04 2.02 1.90 2jq8A20 PRO 41 HG2 -0.09 0.04 -0.11 -0.04 2.03 1.83 2jq8A20 PRO 41 HG3 -0.29 -0.02 -0.06 -0.04 2.03 1.61 2jq8A20 PRO 41 HD2 -0.22 0.13 0.15 -0.04 3.68 3.69 2jq8A20 PRO 41 HD3 -0.66 0.07 0.02 -0.04 3.65 3.04 2jq8A20 GLN 42 H -0.07 0.09 -0.84 -0.55 8.47 7.11 2jq8A20 GLN 42 HA -0.03 -0.07 0.30 -0.75 4.36 3.80 2jq8A20 GLN 42 HB2 -0.03 0.04 0.02 -0.04 2.15 2.13 2jq8A20 GLN 42 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 2jq8A20 GLN 42 HG2 -0.02 0.02 -0.05 -0.04 2.40 2.31 2jq8A20 GLN 42 HG3 -0.02 -0.01 -0.02 -0.04 2.39 2.30 2jq8A20 GLN 42 HE21 -0.01 0.01 -0.35 -0.04 6.97 6.58 2jq8A20 GLN 42 HE22 -0.00 -0.06 -0.17 -0.04 7.69 7.41 2jq8A20 VAL 43 H -0.01 0.01 0.13 -0.55 8.24 7.82 2jq8A20 VAL 43 HA 0.01 0.10 0.58 -0.75 4.13 4.06 2jq8A20 VAL 43 HB 0.01 0.02 0.01 -0.04 2.12 2.11 2jq8A20 VAL 43 HG13 0.02 -0.00 0.08 -0.04 0.97 1.02 2jq8A20 VAL 43 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 2jq8A20 THR 44 H 0.01 0.09 0.19 -0.55 8.28 8.01 2jq8A20 THR 44 HA 0.00 0.11 0.54 -0.75 4.39 4.28 2jq8A20 THR 44 HB 0.00 0.03 -0.04 -0.04 4.32 4.27 2jq8A20 THR 44 HG23 0.00 -0.01 0.08 -0.04 1.22 1.26 2jq8A20 ARG 45 H 0.00 0.13 0.18 -0.55 8.46 8.22 2jq8A20 ARG 45 HA 0.00 0.12 0.70 -0.75 4.34 4.41 2jq8A20 ARG 45 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 2jq8A20 ARG 45 HB3 0.00 0.03 0.02 -0.04 1.80 1.80 2jq8A20 ARG 45 HG2 0.00 -0.13 0.09 -0.04 1.67 1.60 2jq8A20 ARG 45 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 2jq8A20 ARG 45 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 2jq8A20 ARG 45 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 2jq8A20 GLY 46 H 0.00 0.17 0.09 -0.55 8.43 8.14 2jq8A20 GLY 46 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 2jq8A20 GLY 46 HA3 0.00 0.23 0.85 -0.51 4.01 4.59 2jq8A20 ASP 47 H 0.01 0.13 -0.18 -0.55 8.40 7.82 2jq8A20 ASP 47 HA 0.00 0.20 0.52 -0.75 4.63 4.59 2jq8A20 ASP 47 HB2 0.00 0.10 -0.17 -0.04 2.71 2.60 2jq8A20 ASP 47 HB3 0.01 0.01 -0.09 -0.04 2.70 2.58