============================================================================= 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 -3.913 4.195 3.834 -99.200 -91.000 TYR 27 0.840 -1.355 6.571 10.401 -99.200 -91.000 TYR 28 0.840 -5.040 4.758 7.884 -99.200 -91.000 TYR 35 0.840 3.171 -1.087 0.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq8A4 ASP 1 HA -0.01 -0.08 0.18 -0.75 4.63 3.97 2jq8A4 ASP 1 HB2 -0.01 0.02 0.08 -0.04 2.71 2.76 2jq8A4 ASP 1 HB3 -0.01 0.01 0.20 -0.04 2.70 2.86 2jq8A4 GLN 2 H -0.01 0.14 0.11 -0.55 8.47 8.16 2jq8A4 GLN 2 HA -0.01 0.18 0.67 -0.75 4.36 4.44 2jq8A4 GLN 2 HB2 -0.02 0.06 -0.02 -0.04 2.15 2.13 2jq8A4 GLN 2 HB3 -0.03 -0.14 0.28 -0.04 2.02 2.09 2jq8A4 GLN 2 HG2 -0.02 0.18 -0.11 -0.04 2.40 2.42 2jq8A4 GLN 2 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 2jq8A4 GLN 2 HE21 -0.01 0.15 0.12 -0.04 6.97 7.19 2jq8A4 GLN 2 HE22 -0.01 -0.07 0.07 -0.04 7.69 7.64 2jq8A4 GLU 3 H -0.01 0.16 0.02 -0.55 8.60 8.22 2jq8A4 GLU 3 HA -0.01 0.16 0.69 -0.75 4.29 4.37 2jq8A4 GLU 3 HB2 0.00 -0.03 0.25 -0.04 2.09 2.27 2jq8A4 GLU 3 HB3 -0.01 0.07 0.08 -0.04 1.99 2.09 2jq8A4 GLU 3 HG2 -0.00 -0.02 0.07 -0.04 2.34 2.35 2jq8A4 GLU 3 HG3 -0.00 0.05 0.07 -0.04 2.34 2.42 2jq8A4 SER 4 H -0.01 0.39 -0.55 -0.55 8.46 7.75 2jq8A4 SER 4 HA 0.01 0.04 0.70 -0.75 4.49 4.49 2jq8A4 SER 4 HB2 -0.00 0.03 -0.17 -0.04 3.95 3.77 2jq8A4 SER 4 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 2jq8A4 CYS 5 H 0.02 0.13 0.04 -0.55 8.50 8.14 2jq8A4 CYS 5 HA 0.01 0.13 0.82 -0.75 4.58 4.78 2jq8A4 CYS 5 HB2 0.06 0.13 -0.14 -0.04 2.97 2.98 2jq8A4 CYS 5 HB3 0.07 0.03 -0.07 -0.04 2.97 2.96 2jq8A4 LYS 6 H 0.00 0.04 0.11 -0.55 8.42 8.01 2jq8A4 LYS 6 HA 0.00 0.30 0.86 -0.75 4.32 4.72 2jq8A4 LYS 6 HB2 -0.00 -0.11 0.13 -0.04 1.87 1.85 2jq8A4 LYS 6 HB3 -0.00 0.09 0.04 -0.04 1.79 1.87 2jq8A4 LYS 6 HG2 -0.00 -0.13 -0.59 -0.04 1.46 0.70 2jq8A4 LYS 6 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 2jq8A4 LYS 6 HD2 -0.00 0.02 -0.08 -0.04 1.69 1.59 2jq8A4 LYS 6 HD3 -0.00 0.04 -0.06 -0.04 1.68 1.61 2jq8A4 LYS 6 HE2 -0.00 -0.08 -0.44 -0.04 2.99 2.43 2jq8A4 LYS 6 HE3 -0.00 0.01 -0.14 -0.04 2.99 2.81 2jq8A4 GLY 7 H -0.00 0.14 0.12 -0.55 8.43 8.13 2jq8A4 GLY 7 HA2 0.01 0.33 0.81 -0.51 4.01 4.64 2jq8A4 GLY 7 HA3 0.00 0.08 0.36 -0.51 4.01 3.94 2jq8A4 ARG 8 H 0.02 0.14 -0.41 -0.55 8.46 7.65 2jq8A4 ARG 8 HA -0.01 0.12 0.79 -0.75 4.34 4.49 2jq8A4 ARG 8 HB2 0.01 -0.03 0.32 -0.04 1.90 2.16 2jq8A4 ARG 8 HB3 -0.07 0.08 0.28 -0.04 1.80 2.05 2jq8A4 ARG 8 HG2 -0.01 -0.21 0.09 -0.04 1.67 1.50 2jq8A4 ARG 8 HG3 0.00 -0.12 0.18 -0.04 1.67 1.70 2jq8A4 ARG 8 HD2 -0.05 0.09 0.10 -0.04 3.22 3.32 2jq8A4 ARG 8 HD3 -0.08 0.03 0.14 -0.04 3.22 3.27 2jq8A4 CYS 9 H 0.03 0.34 -0.53 -0.55 8.50 7.80 2jq8A4 CYS 9 HA 0.10 -0.12 0.04 -0.75 4.58 3.85 2jq8A4 CYS 9 HB2 0.09 0.02 -0.32 -0.04 2.97 2.72 2jq8A4 CYS 9 HB3 0.05 0.12 0.11 -0.04 2.97 3.20 2jq8A4 THR 10 H 0.03 -0.11 0.18 -0.55 8.28 7.84 2jq8A4 THR 10 HA 0.03 0.18 0.62 -0.75 4.39 4.46 2jq8A4 THR 10 HB 0.01 0.05 -0.07 -0.04 4.32 4.27 2jq8A4 THR 10 HG23 0.01 0.07 0.09 -0.04 1.22 1.36 2jq8A4 GLU 11 H 0.01 0.02 0.29 -0.55 8.60 8.38 2jq8A4 GLU 11 HA 0.01 0.16 0.52 -0.75 4.29 4.23 2jq8A4 GLU 11 HB2 -0.01 0.02 0.18 -0.04 2.09 2.24 2jq8A4 GLU 11 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 2jq8A4 GLU 11 HG2 0.00 -0.06 0.14 -0.04 2.34 2.38 2jq8A4 GLU 11 HG3 -0.01 0.02 0.12 -0.04 2.34 2.42 2jq8A4 GLY 12 H 0.03 -0.18 -0.08 -0.55 8.43 7.65 2jq8A4 GLY 12 HA2 0.07 -0.05 0.30 -0.51 4.01 3.82 2jq8A4 GLY 12 HA3 0.05 0.35 0.81 -0.51 4.01 4.71 2jq8A4 PHE 13 H 0.20 0.15 0.07 -0.55 8.34 8.21 2jq8A4 PHE 13 HA -0.01 -0.02 0.22 -0.75 4.62 4.06 2jq8A4 PHE 13 HB2 0.08 -0.12 0.04 -0.04 3.15 3.10 2jq8A4 PHE 13 HB3 0.06 0.08 0.07 -0.04 3.06 3.23 2jq8A4 PHE 13 HD2 -0.07 -0.19 -0.46 -0.04 7.28 6.52 2jq8A4 PHE 13 HE2 -0.32 0.02 -0.29 -0.04 7.38 6.75 2jq8A4 PHE 13 HZ -0.22 0.10 -0.20 -0.04 7.32 6.96 2jq8A4 ASN 14 H -0.40 0.14 0.16 -0.55 8.53 7.88 2jq8A4 ASN 14 HA -0.07 0.14 0.68 -0.75 4.76 4.75 2jq8A4 ASN 14 HB2 -0.23 0.01 0.26 -0.04 2.88 2.87 2jq8A4 ASN 14 HB3 -0.18 -0.10 0.23 -0.04 2.79 2.71 2jq8A4 ASN 14 HD21 -0.05 0.04 0.04 -0.04 7.03 7.02 2jq8A4 ASN 14 HD22 -0.09 -0.03 0.10 -0.04 7.74 7.68 2jq8A4 VAL 15 H 0.07 0.43 0.08 -0.55 8.24 8.27 2jq8A4 VAL 15 HA 0.08 0.13 0.31 -0.75 4.13 3.89 2jq8A4 VAL 15 HB 0.04 0.04 -0.05 -0.04 2.12 2.11 2jq8A4 VAL 15 HG13 -0.17 0.01 -0.00 -0.04 0.97 0.77 2jq8A4 VAL 15 HG23 0.20 0.01 0.00 -0.04 0.95 1.12 2jq8A4 ASP 16 H -0.04 -0.10 -0.53 -0.55 8.40 7.18 2jq8A4 ASP 16 HA -0.02 0.14 0.58 -0.75 4.63 4.58 2jq8A4 ASP 16 HB2 -0.01 0.01 0.04 -0.04 2.71 2.71 2jq8A4 ASP 16 HB3 -0.03 -0.10 0.03 -0.04 2.70 2.56 2jq8A4 LYS 17 H -0.11 0.19 -0.31 -0.55 8.42 7.64 2jq8A4 LYS 17 HA -0.06 0.03 0.14 -0.75 4.32 3.67 2jq8A4 LYS 17 HB2 -0.18 0.09 0.14 -0.04 1.87 1.88 2jq8A4 LYS 17 HB3 -0.12 0.15 0.07 -0.04 1.79 1.84 2jq8A4 LYS 17 HG2 -0.08 -0.07 0.04 -0.04 1.46 1.32 2jq8A4 LYS 17 HG3 -0.10 -0.03 0.13 -0.04 1.46 1.42 2jq8A4 LYS 17 HD2 -0.05 0.01 0.12 -0.04 1.69 1.73 2jq8A4 LYS 17 HD3 -0.06 -0.16 0.20 -0.04 1.68 1.63 2jq8A4 LYS 17 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 2jq8A4 LYS 17 HE3 -0.04 0.08 -0.02 -0.04 2.99 2.97 2jq8A4 LYS 18 H -0.05 0.04 0.17 -0.55 8.42 8.02 2jq8A4 LYS 18 HA -0.03 0.24 0.76 -0.75 4.32 4.53 2jq8A4 LYS 18 HB2 -0.03 -0.07 0.02 -0.04 1.87 1.75 2jq8A4 LYS 18 HB3 -0.02 0.04 0.05 -0.04 1.79 1.82 2jq8A4 LYS 18 HG2 -0.03 -0.08 0.13 -0.04 1.46 1.44 2jq8A4 LYS 18 HG3 -0.02 0.01 0.02 -0.04 1.46 1.42 2jq8A4 LYS 18 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 2jq8A4 LYS 18 HD3 -0.02 0.06 -0.05 -0.04 1.68 1.63 2jq8A4 LYS 18 HE2 -0.03 -0.18 -0.06 -0.04 2.99 2.68 2jq8A4 LYS 18 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2jq8A4 CYS 19 H -0.05 0.10 0.15 -0.55 8.50 8.16 2jq8A4 CYS 19 HA -0.04 0.27 0.90 -0.75 4.58 4.96 2jq8A4 CYS 19 HB2 -0.02 -0.04 -0.01 -0.04 2.97 2.85 2jq8A4 CYS 19 HB3 -0.04 0.06 0.14 -0.04 2.97 3.10 2jq8A4 GLN 20 H -0.07 0.48 0.20 -0.55 8.47 8.53 2jq8A4 GLN 20 HA -0.30 0.13 0.76 -0.75 4.36 4.19 2jq8A4 GLN 20 HB2 -0.11 -0.07 -0.15 -0.04 2.15 1.79 2jq8A4 GLN 20 HB3 -0.96 -0.07 -0.18 -0.04 2.02 0.78 2jq8A4 GLN 20 HG2 -0.05 0.06 -0.08 -0.04 2.40 2.29 2jq8A4 GLN 20 HG3 0.12 -0.01 -0.15 -0.04 2.39 2.31 2jq8A4 GLN 20 HE21 -0.01 -0.05 -0.16 -0.04 6.97 6.71 2jq8A4 GLN 20 HE22 -0.06 0.45 -0.25 -0.04 7.69 7.79 2jq8A4 CYS 21 H -0.26 0.26 0.15 -0.55 8.50 8.10 2jq8A4 CYS 21 HA -0.38 0.08 0.65 -0.75 4.58 4.17 2jq8A4 CYS 21 HB2 0.13 0.35 0.17 -0.04 2.97 3.58 2jq8A4 CYS 21 HB3 0.13 -0.04 0.17 -0.04 2.97 3.19 2jq8A4 ASP 22 H -0.22 0.19 0.05 -0.55 8.40 7.87 2jq8A4 ASP 22 HA 0.10 0.23 -0.11 -0.75 4.63 4.10 2jq8A4 ASP 22 HB2 -0.03 0.18 -0.14 -0.04 2.71 2.68 2jq8A4 ASP 22 HB3 0.24 -0.18 -0.08 -0.04 2.70 2.64 2jq8A4 GLU 23 H 0.13 0.18 0.05 -0.55 8.60 8.40 2jq8A4 GLU 23 HA 0.17 0.20 0.57 -0.75 4.29 4.49 2jq8A4 GLU 23 HB2 0.09 0.11 0.08 -0.04 2.09 2.33 2jq8A4 GLU 23 HB3 0.09 -0.06 0.08 -0.04 1.99 2.06 2jq8A4 GLU 23 HG2 0.04 0.04 -0.05 -0.04 2.34 2.33 2jq8A4 GLU 23 HG3 0.07 -0.03 -0.12 -0.04 2.34 2.22 2jq8A4 LEU 24 H 0.20 0.00 -0.26 -0.55 8.37 7.76 2jq8A4 LEU 24 HA 0.10 0.22 0.47 -0.75 4.35 4.39 2jq8A4 LEU 24 HB2 0.27 -0.11 0.04 -0.04 1.64 1.80 2jq8A4 LEU 24 HB3 0.07 0.06 0.07 -0.04 1.64 1.79 2jq8A4 LEU 24 HG -0.09 0.07 -0.01 -0.04 1.64 1.57 2jq8A4 LEU 24 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2jq8A4 LEU 24 HD23 -0.23 0.03 -0.00 -0.04 0.89 0.64 2jq8A4 CYS 25 H 0.11 0.40 -0.86 -0.55 8.50 7.60 2jq8A4 CYS 25 HA 0.40 0.08 0.21 -0.75 4.58 4.51 2jq8A4 CYS 25 HB2 -0.31 0.06 0.01 -0.04 2.97 2.68 2jq8A4 CYS 25 HB3 -0.45 0.36 0.16 -0.04 2.97 3.00 2jq8A4 SER 26 H 0.08 0.24 -0.21 -0.55 8.46 8.02 2jq8A4 SER 26 HA 0.04 0.09 0.41 -0.75 4.49 4.29 2jq8A4 SER 26 HB2 0.06 0.08 -0.08 -0.04 3.95 3.96 2jq8A4 SER 26 HB3 0.06 0.04 0.07 -0.04 3.93 4.06 2jq8A4 TYR 27 H 0.14 0.04 -0.54 -0.55 8.29 7.38 2jq8A4 TYR 27 HA -0.12 0.10 0.35 -0.75 4.56 4.13 2jq8A4 TYR 27 HB2 -0.11 -0.05 0.06 -0.04 3.06 2.92 2jq8A4 TYR 27 HB3 -0.17 0.17 0.11 -0.04 2.98 3.05 2jq8A4 TYR 27 HD2 -0.41 -0.01 -0.04 -0.04 7.15 6.65 2jq8A4 TYR 27 HE2 -0.39 -0.00 -0.03 -0.04 6.85 6.39 2jq8A4 TYR 28 H 0.06 0.18 -0.29 -0.55 8.29 7.69 2jq8A4 TYR 28 HA -0.34 0.20 0.72 -0.75 4.56 4.39 2jq8A4 TYR 28 HB2 -0.18 -0.06 -0.04 -0.04 3.06 2.74 2jq8A4 TYR 28 HB3 -0.04 0.05 -0.08 -0.04 2.98 2.87 2jq8A4 TYR 28 HD2 -0.71 0.04 -0.06 -0.04 7.15 6.38 2jq8A4 TYR 28 HE2 -0.22 -0.03 -0.06 -0.04 6.85 6.51 2jq8A4 GLN 29 H 0.04 0.09 -0.30 -0.55 8.47 7.76 2jq8A4 GLN 29 HA 0.03 -0.05 0.35 -0.75 4.36 3.94 2jq8A4 GLN 29 HB2 -0.03 0.07 -0.39 -0.04 2.15 1.76 2jq8A4 GLN 29 HB3 0.01 -0.02 0.28 -0.04 2.02 2.24 2jq8A4 GLN 29 HG2 -0.01 0.17 0.03 -0.04 2.40 2.55 2jq8A4 GLN 29 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 2jq8A4 GLN 29 HE21 0.02 0.04 0.04 -0.04 6.97 7.03 2jq8A4 GLN 29 HE22 0.03 -0.05 0.01 -0.04 7.69 7.64 2jq8A4 SER 30 H 0.10 0.18 -0.08 -0.55 8.46 8.11 2jq8A4 SER 30 HA 0.04 0.18 0.59 -0.75 4.49 4.55 2jq8A4 SER 30 HB2 0.14 -0.10 0.00 -0.04 3.95 3.95 2jq8A4 SER 30 HB3 0.05 0.01 0.13 -0.04 3.93 4.09 2jq8A4 CYS 31 H 0.02 0.15 0.01 -0.55 8.50 8.13 2jq8A4 CYS 31 HA -0.08 0.67 0.96 -0.75 4.58 5.38 2jq8A4 CYS 31 HB2 0.01 0.04 -0.00 -0.04 2.97 2.98 2jq8A4 CYS 31 HB3 -0.38 -0.04 0.17 -0.04 2.97 2.68 2jq8A4 CYS 32 H -0.00 0.20 0.12 -0.55 8.50 8.27 2jq8A4 CYS 32 HA 0.03 0.20 0.56 -0.75 4.58 4.62 2jq8A4 CYS 32 HB2 0.04 -0.21 -0.11 -0.04 2.97 2.66 2jq8A4 CYS 32 HB3 0.02 0.14 0.06 -0.04 2.97 3.15 2jq8A4 THR 33 H 0.04 0.25 0.19 -0.55 8.28 8.21 2jq8A4 THR 33 HA 0.06 0.15 0.45 -0.75 4.39 4.29 2jq8A4 THR 33 HB 0.02 0.04 0.00 -0.04 4.32 4.35 2jq8A4 THR 33 HG23 0.03 0.03 0.07 -0.04 1.22 1.31 2jq8A4 ASP 34 H 0.05 0.11 -0.27 -0.55 8.40 7.74 2jq8A4 ASP 34 HA 0.02 0.16 0.43 -0.75 4.63 4.49 2jq8A4 ASP 34 HB2 0.04 -0.04 0.08 -0.04 2.71 2.74 2jq8A4 ASP 34 HB3 0.03 0.08 0.16 -0.04 2.70 2.92 2jq8A4 TYR 35 H 0.16 0.44 -0.68 -0.55 8.29 7.66 2jq8A4 TYR 35 HA 0.00 0.05 0.37 -0.75 4.56 4.22 2jq8A4 TYR 35 HB2 0.01 -0.08 0.13 -0.04 3.06 3.07 2jq8A4 TYR 35 HB3 0.02 0.23 0.12 -0.04 2.98 3.30 2jq8A4 TYR 35 HD2 0.02 0.04 0.00 -0.04 7.15 7.17 2jq8A4 TYR 35 HE2 0.04 -0.00 -0.08 -0.04 6.85 6.77 2jq8A4 THR 36 H 0.05 0.27 -0.10 -0.55 8.28 7.94 2jq8A4 THR 36 HA -0.30 0.02 0.50 -0.75 4.39 3.87 2jq8A4 THR 36 HB -0.04 0.09 -0.00 -0.04 4.32 4.33 2jq8A4 THR 36 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 2jq8A4 ALA 37 H -0.02 0.07 -0.38 -0.55 8.40 7.52 2jq8A4 ALA 37 HA -0.03 0.10 0.43 -0.75 4.34 4.09 2jq8A4 ALA 37 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 2jq8A4 GLU 38 H -0.03 0.50 -0.07 -0.55 8.60 8.45 2jq8A4 GLU 38 HA -0.02 0.13 0.45 -0.75 4.29 4.08 2jq8A4 GLU 38 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 2jq8A4 GLU 38 HB3 -0.01 0.02 -0.08 -0.04 1.99 1.89 2jq8A4 GLU 38 HG2 -0.00 -0.12 0.06 -0.04 2.34 2.24 2jq8A4 GLU 38 HG3 0.00 0.31 0.12 -0.04 2.34 2.73 2jq8A4 CYS 39 H -0.13 0.31 0.01 -0.55 8.50 8.15 2jq8A4 CYS 39 HA -0.06 0.12 0.55 -0.75 4.58 4.43 2jq8A4 CYS 39 HB2 -0.03 -0.10 -0.01 -0.04 2.97 2.79 2jq8A4 CYS 39 HB3 -0.54 0.13 0.11 -0.04 2.97 2.63 2jq8A4 LYS 40 H -0.25 0.12 -0.08 -0.55 8.42 7.66 2jq8A4 LYS 40 HA -0.14 0.11 0.35 -0.75 4.32 3.89 2jq8A4 LYS 40 HB2 -0.07 0.07 -0.49 -0.04 1.87 1.35 2jq8A4 LYS 40 HB3 -0.06 0.00 0.15 -0.04 1.79 1.84 2jq8A4 LYS 40 HG2 -0.04 -0.13 -0.09 -0.04 1.46 1.15 2jq8A4 LYS 40 HG3 -0.06 0.11 0.02 -0.04 1.46 1.49 2jq8A4 LYS 40 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.59 2jq8A4 LYS 40 HD3 -0.03 -0.12 0.00 -0.04 1.68 1.49 2jq8A4 LYS 40 HE2 -0.03 -0.15 0.04 -0.04 2.99 2.81 2jq8A4 LYS 40 HE3 -0.05 0.32 0.16 -0.04 2.99 3.38 2jq8A4 PRO 41 HA -0.04 0.15 0.48 -0.51 4.44 4.52 2jq8A4 PRO 41 HB2 0.03 0.02 -0.02 -0.04 2.28 2.27 2jq8A4 PRO 41 HB3 -0.02 -0.00 0.01 -0.04 2.02 1.97 2jq8A4 PRO 41 HG2 -0.07 0.05 -0.02 -0.04 2.03 1.95 2jq8A4 PRO 41 HG3 -0.29 -0.02 -0.04 -0.04 2.03 1.64 2jq8A4 PRO 41 HD2 -0.30 0.08 0.19 -0.04 3.68 3.60 2jq8A4 PRO 41 HD3 -0.62 0.10 -0.06 -0.04 3.65 3.03 2jq8A4 GLN 42 H -0.07 0.14 -0.25 -0.55 8.47 7.74 2jq8A4 GLN 42 HA -0.01 0.16 0.81 -0.75 4.36 4.57 2jq8A4 GLN 42 HB2 0.01 0.03 -0.07 -0.04 2.15 2.08 2jq8A4 GLN 42 HB3 -0.00 -0.08 0.04 -0.04 2.02 1.93 2jq8A4 GLN 42 HG2 0.01 -0.07 -0.08 -0.04 2.40 2.22 2jq8A4 GLN 42 HG3 -0.00 0.07 -0.51 -0.04 2.39 1.92 2jq8A4 GLN 42 HE21 0.00 0.58 -0.06 -0.04 6.97 7.45 2jq8A4 GLN 42 HE22 0.00 -0.09 0.01 -0.04 7.69 7.57 2jq8A4 VAL 43 H -0.01 0.16 0.01 -0.55 8.24 7.84 2jq8A4 VAL 43 HA -0.02 0.13 0.72 -0.75 4.13 4.21 2jq8A4 VAL 43 HB -0.01 0.01 -0.05 -0.04 2.12 2.03 2jq8A4 VAL 43 HG13 -0.01 -0.03 0.05 -0.04 0.97 0.94 2jq8A4 VAL 43 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.83 2jq8A4 THR 44 H -0.01 0.11 0.12 -0.55 8.28 7.96 2jq8A4 THR 44 HA -0.00 0.01 0.49 -0.75 4.39 4.13 2jq8A4 THR 44 HB -0.00 0.06 -0.01 -0.04 4.32 4.33 2jq8A4 THR 44 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 2jq8A4 ARG 45 H 0.00 0.06 0.18 -0.55 8.46 8.14 2jq8A4 ARG 45 HA -0.00 0.14 0.52 -0.75 4.34 4.25 2jq8A4 ARG 45 HB2 0.00 0.00 0.10 -0.04 1.90 1.97 2jq8A4 ARG 45 HB3 0.00 0.03 0.11 -0.04 1.80 1.90 2jq8A4 ARG 45 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 2jq8A4 ARG 45 HG3 0.00 0.00 -0.48 -0.04 1.67 1.15 2jq8A4 ARG 45 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2jq8A4 ARG 45 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.07 2jq8A4 GLY 46 H 0.00 0.20 0.17 -0.55 8.43 8.25 2jq8A4 GLY 46 HA2 0.00 0.17 0.89 -0.51 4.01 4.56 2jq8A4 GLY 46 HA3 -0.00 0.05 0.23 -0.51 4.01 3.78 2jq8A4 ASP 47 H 0.00 0.23 0.05 -0.55 8.40 8.13 2jq8A4 ASP 47 HA 0.00 0.27 0.75 -0.75 4.63 4.90 2jq8A4 ASP 47 HB2 0.00 0.00 -0.08 -0.04 2.71 2.59 2jq8A4 ASP 47 HB3 0.00 0.02 0.06 -0.04 2.70 2.74