============================================================================= 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 -3.145 3.884 3.787 -99.200 -91.000 TYR 27 0.840 -1.429 5.976 11.174 -99.200 -91.000 TYR 28 0.840 -4.496 4.961 7.882 -99.200 -91.000 TYR 35 0.840 3.503 -0.927 0.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq8A15 ASP 1 HA -0.01 -0.11 0.18 -0.75 4.63 3.94 2jq8A15 ASP 1 HB2 -0.01 0.04 0.05 -0.04 2.71 2.74 2jq8A15 ASP 1 HB3 -0.01 0.04 -0.06 -0.04 2.70 2.63 2jq8A15 GLN 2 H -0.01 0.10 0.10 -0.55 8.47 8.11 2jq8A15 GLN 2 HA -0.01 -0.05 0.34 -0.75 4.36 3.89 2jq8A15 GLN 2 HB2 -0.01 0.02 -0.29 -0.04 2.15 1.83 2jq8A15 GLN 2 HB3 -0.01 0.10 0.30 -0.04 2.02 2.36 2jq8A15 GLN 2 HG2 -0.01 0.03 0.06 -0.04 2.40 2.44 2jq8A15 GLN 2 HG3 -0.01 -0.06 0.09 -0.04 2.39 2.37 2jq8A15 GLN 2 HE21 -0.01 -0.07 0.06 -0.04 6.97 6.91 2jq8A15 GLN 2 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 2jq8A15 GLU 3 H -0.02 0.04 -0.20 -0.55 8.60 7.88 2jq8A15 GLU 3 HA -0.03 0.27 0.65 -0.75 4.29 4.42 2jq8A15 GLU 3 HB2 -0.04 -0.04 -0.09 -0.04 2.09 1.88 2jq8A15 GLU 3 HB3 -0.05 -0.04 0.13 -0.04 1.99 1.99 2jq8A15 GLU 3 HG2 -0.02 -0.12 -0.38 -0.04 2.34 1.78 2jq8A15 GLU 3 HG3 -0.02 0.01 -0.09 -0.04 2.34 2.19 2jq8A15 SER 4 H -0.01 -0.04 -0.42 -0.55 8.46 7.44 2jq8A15 SER 4 HA -0.01 -0.05 0.32 -0.75 4.49 3.99 2jq8A15 SER 4 HB2 -0.00 0.09 -0.21 -0.04 3.95 3.79 2jq8A15 SER 4 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2jq8A15 CYS 5 H 0.01 -0.02 0.08 -0.55 8.50 8.01 2jq8A15 CYS 5 HA 0.00 0.11 0.46 -0.75 4.58 4.40 2jq8A15 CYS 5 HB2 0.04 -0.08 -0.04 -0.04 2.97 2.85 2jq8A15 CYS 5 HB3 0.06 -0.03 -0.37 -0.04 2.97 2.60 2jq8A15 LYS 6 H 0.01 0.07 0.10 -0.55 8.42 8.04 2jq8A15 LYS 6 HA 0.01 0.20 0.65 -0.75 4.32 4.42 2jq8A15 LYS 6 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.82 2jq8A15 LYS 6 HB3 0.00 0.07 0.01 -0.04 1.79 1.82 2jq8A15 LYS 6 HG2 0.00 -0.13 -1.01 -0.04 1.46 0.28 2jq8A15 LYS 6 HG3 -0.00 0.04 -0.19 -0.04 1.46 1.27 2jq8A15 LYS 6 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 2jq8A15 LYS 6 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 2jq8A15 LYS 6 HE2 0.01 0.27 -0.05 -0.04 2.99 3.17 2jq8A15 LYS 6 HE3 0.00 -0.10 -0.19 -0.04 2.99 2.65 2jq8A15 GLY 7 H 0.00 0.21 0.07 -0.55 8.43 8.16 2jq8A15 GLY 7 HA2 0.01 0.25 0.89 -0.51 4.01 4.66 2jq8A15 GLY 7 HA3 0.00 0.13 0.39 -0.51 4.01 4.02 2jq8A15 ARG 8 H 0.02 0.12 -0.09 -0.55 8.46 7.95 2jq8A15 ARG 8 HA -0.02 0.27 0.90 -0.75 4.34 4.74 2jq8A15 ARG 8 HB2 -0.03 0.00 0.05 -0.04 1.90 1.88 2jq8A15 ARG 8 HB3 -0.08 0.09 0.20 -0.04 1.80 1.97 2jq8A15 ARG 8 HG2 -0.02 -0.14 -0.03 -0.04 1.67 1.43 2jq8A15 ARG 8 HG3 -0.01 -0.12 -0.01 -0.04 1.67 1.48 2jq8A15 ARG 8 HD2 -0.05 0.25 -0.24 -0.04 3.22 3.13 2jq8A15 ARG 8 HD3 -0.10 -0.04 -0.05 -0.04 3.22 2.99 2jq8A15 CYS 9 H 0.04 0.07 -0.06 -0.55 8.50 8.00 2jq8A15 CYS 9 HA 0.06 0.13 0.33 -0.75 4.58 4.35 2jq8A15 CYS 9 HB2 0.06 0.14 -0.07 -0.04 2.97 3.05 2jq8A15 CYS 9 HB3 0.13 -0.04 -0.05 -0.04 2.97 2.97 2jq8A15 THR 10 H 0.02 -0.01 -0.51 -0.55 8.28 7.23 2jq8A15 THR 10 HA 0.02 0.16 0.49 -0.75 4.39 4.31 2jq8A15 THR 10 HB 0.01 0.05 -0.03 -0.04 4.32 4.31 2jq8A15 THR 10 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 2jq8A15 GLU 11 H 0.01 0.05 -0.44 -0.55 8.60 7.67 2jq8A15 GLU 11 HA 0.01 0.17 0.78 -0.75 4.29 4.50 2jq8A15 GLU 11 HB2 -0.00 0.10 0.04 -0.04 2.09 2.19 2jq8A15 GLU 11 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 2jq8A15 GLU 11 HG2 0.00 -0.16 0.03 -0.04 2.34 2.17 2jq8A15 GLU 11 HG3 -0.01 -0.01 0.15 -0.04 2.34 2.43 2jq8A15 GLY 12 H 0.02 0.45 0.16 -0.55 8.43 8.51 2jq8A15 GLY 12 HA2 0.07 -0.03 0.33 -0.51 4.01 3.86 2jq8A15 GLY 12 HA3 0.06 0.22 0.85 -0.51 4.01 4.63 2jq8A15 PHE 13 H 0.20 0.08 0.11 -0.55 8.34 8.18 2jq8A15 PHE 13 HA -0.02 0.00 0.33 -0.75 4.62 4.18 2jq8A15 PHE 13 HB2 0.05 -0.12 0.07 -0.04 3.15 3.11 2jq8A15 PHE 13 HB3 0.03 0.06 0.11 -0.04 3.06 3.21 2jq8A15 PHE 13 HD2 -0.09 -0.16 -0.36 -0.04 7.28 6.64 2jq8A15 PHE 13 HE2 -0.26 -0.01 -0.30 -0.04 7.38 6.78 2jq8A15 PHE 13 HZ -0.00 0.10 -0.14 -0.04 7.32 7.24 2jq8A15 ASN 14 H -0.25 0.17 0.24 -0.55 8.53 8.14 2jq8A15 ASN 14 HA 0.00 0.15 0.78 -0.75 4.76 4.94 2jq8A15 ASN 14 HB2 -0.07 -0.09 0.16 -0.04 2.88 2.84 2jq8A15 ASN 14 HB3 -0.05 0.09 0.10 -0.04 2.79 2.89 2jq8A15 ASN 14 HD21 -0.22 -0.07 0.22 -0.04 7.03 6.93 2jq8A15 ASN 14 HD22 -0.21 0.12 0.36 -0.04 7.74 7.98 2jq8A15 VAL 15 H 0.09 0.37 -0.00 -0.55 8.24 8.15 2jq8A15 VAL 15 HA 0.01 0.11 0.25 -0.75 4.13 3.75 2jq8A15 VAL 15 HB -0.04 0.04 -0.08 -0.04 2.12 2.00 2jq8A15 VAL 15 HG13 -0.49 0.01 -0.01 -0.04 0.97 0.45 2jq8A15 VAL 15 HG23 0.05 0.00 -0.01 -0.04 0.95 0.94 2jq8A15 ASP 16 H -0.01 -0.06 -0.45 -0.55 8.40 7.32 2jq8A15 ASP 16 HA -0.02 0.13 0.53 -0.75 4.63 4.52 2jq8A15 ASP 16 HB2 -0.01 0.02 0.06 -0.04 2.71 2.74 2jq8A15 ASP 16 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.62 2jq8A15 LYS 17 H -0.06 0.24 -0.37 -0.55 8.42 7.68 2jq8A15 LYS 17 HA -0.04 0.12 0.57 -0.75 4.32 4.22 2jq8A15 LYS 17 HB2 -0.11 0.21 0.16 -0.04 1.87 2.09 2jq8A15 LYS 17 HB3 -0.07 -0.18 0.20 -0.04 1.79 1.70 2jq8A15 LYS 17 HG2 -0.05 -0.10 -0.01 -0.04 1.46 1.26 2jq8A15 LYS 17 HG3 -0.06 0.00 0.09 -0.04 1.46 1.46 2jq8A15 LYS 17 HD2 -0.03 0.03 0.02 -0.04 1.69 1.67 2jq8A15 LYS 17 HD3 -0.04 -0.06 0.08 -0.04 1.68 1.63 2jq8A15 LYS 17 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 2jq8A15 LYS 17 HE3 -0.03 0.10 -0.12 -0.04 2.99 2.90 2jq8A15 LYS 18 H -0.04 0.12 0.14 -0.55 8.42 8.08 2jq8A15 LYS 18 HA -0.03 0.24 0.65 -0.75 4.32 4.42 2jq8A15 LYS 18 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 2jq8A15 LYS 18 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.79 2jq8A15 LYS 18 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.40 2jq8A15 LYS 18 HG3 -0.02 0.09 -0.09 -0.04 1.46 1.40 2jq8A15 LYS 18 HD2 -0.02 -0.05 0.05 -0.04 1.69 1.63 2jq8A15 LYS 18 HD3 -0.02 0.02 0.01 -0.04 1.68 1.66 2jq8A15 LYS 18 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 2jq8A15 LYS 18 HE3 -0.02 0.05 0.01 -0.04 2.99 2.99 2jq8A15 CYS 19 H -0.07 0.08 -0.05 -0.55 8.50 7.91 2jq8A15 CYS 19 HA -0.08 0.18 0.50 -0.75 4.58 4.42 2jq8A15 CYS 19 HB2 -0.04 -0.07 -0.21 -0.04 2.97 2.61 2jq8A15 CYS 19 HB3 -0.06 0.34 -0.03 -0.04 2.97 3.17 2jq8A15 GLN 20 H -0.18 0.22 0.02 -0.55 8.47 7.99 2jq8A15 GLN 20 HA -0.40 0.17 0.93 -0.75 4.36 4.31 2jq8A15 GLN 20 HB2 -0.61 0.37 0.04 -0.04 2.15 1.91 2jq8A15 GLN 20 HB3 -1.98 -0.19 -0.15 -0.04 2.02 -0.34 2jq8A15 GLN 20 HG2 -0.49 -0.11 -0.42 -0.04 2.40 1.35 2jq8A15 GLN 20 HG3 -0.34 0.22 -0.50 -0.04 2.39 1.73 2jq8A15 GLN 20 HE21 -0.07 0.07 -0.11 -0.04 6.97 6.82 2jq8A15 GLN 20 HE22 -0.03 0.00 -0.14 -0.04 7.69 7.47 2jq8A15 CYS 21 H -0.40 0.26 0.10 -0.55 8.50 7.92 2jq8A15 CYS 21 HA -0.47 0.10 0.62 -0.75 4.58 4.08 2jq8A15 CYS 21 HB2 -0.01 -0.07 0.02 -0.04 2.97 2.87 2jq8A15 CYS 21 HB3 0.17 0.06 -0.00 -0.04 2.97 3.15 2jq8A15 ASP 22 H -0.19 0.24 0.06 -0.55 8.40 7.96 2jq8A15 ASP 22 HA 0.13 0.24 0.21 -0.75 4.63 4.46 2jq8A15 ASP 22 HB2 0.35 0.08 -0.15 -0.04 2.71 2.95 2jq8A15 ASP 22 HB3 0.42 -0.23 0.00 -0.04 2.70 2.86 2jq8A15 GLU 23 H 0.14 0.27 0.14 -0.55 8.60 8.61 2jq8A15 GLU 23 HA 0.19 0.17 0.68 -0.75 4.29 4.57 2jq8A15 GLU 23 HB2 0.08 0.06 0.12 -0.04 2.09 2.31 2jq8A15 GLU 23 HB3 0.10 0.10 0.13 -0.04 1.99 2.28 2jq8A15 GLU 23 HG2 0.06 0.05 0.08 -0.04 2.34 2.50 2jq8A15 GLU 23 HG3 0.06 -0.09 -0.05 -0.04 2.34 2.22 2jq8A15 LEU 24 H 0.17 0.04 -0.25 -0.55 8.37 7.79 2jq8A15 LEU 24 HA 0.04 0.21 0.55 -0.75 4.35 4.38 2jq8A15 LEU 24 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.57 2jq8A15 LEU 24 HB3 -0.13 0.04 0.12 -0.04 1.64 1.64 2jq8A15 LEU 24 HG -0.05 -0.03 -0.08 -0.04 1.64 1.44 2jq8A15 LEU 24 HD13 -0.03 0.02 0.02 -0.04 0.93 0.89 2jq8A15 LEU 24 HD23 -0.39 0.03 -0.00 -0.04 0.89 0.49 2jq8A15 CYS 25 H 0.14 0.33 -0.85 -0.55 8.50 7.57 2jq8A15 CYS 25 HA 0.58 0.11 0.21 -0.75 4.58 4.72 2jq8A15 CYS 25 HB2 -0.25 0.03 0.01 -0.04 2.97 2.72 2jq8A15 CYS 25 HB3 -0.30 0.33 0.13 -0.04 2.97 3.09 2jq8A15 SER 26 H 0.10 0.21 -0.25 -0.55 8.46 7.97 2jq8A15 SER 26 HA 0.06 0.11 0.42 -0.75 4.49 4.32 2jq8A15 SER 26 HB2 0.06 0.08 -0.08 -0.04 3.95 3.96 2jq8A15 SER 26 HB3 0.06 0.04 0.06 -0.04 3.93 4.05 2jq8A15 TYR 27 H 0.12 0.03 -0.50 -0.55 8.29 7.39 2jq8A15 TYR 27 HA -0.12 0.11 0.38 -0.75 4.56 4.17 2jq8A15 TYR 27 HB2 -0.17 -0.03 0.07 -0.04 3.06 2.89 2jq8A15 TYR 27 HB3 -0.27 0.10 0.15 -0.04 2.98 2.92 2jq8A15 TYR 27 HD2 -0.79 -0.01 -0.04 -0.04 7.15 6.27 2jq8A15 TYR 27 HE2 -0.64 -0.00 -0.04 -0.04 6.85 6.13 2jq8A15 TYR 28 H 0.06 0.30 -0.16 -0.55 8.29 7.95 2jq8A15 TYR 28 HA -0.32 0.17 0.62 -0.75 4.56 4.28 2jq8A15 TYR 28 HB2 0.11 -0.04 -0.02 -0.04 3.06 3.07 2jq8A15 TYR 28 HB3 0.06 0.05 -0.03 -0.04 2.98 3.02 2jq8A15 TYR 28 HD2 -0.73 0.04 -0.04 -0.04 7.15 6.38 2jq8A15 TYR 28 HE2 -0.29 -0.03 -0.04 -0.04 6.85 6.45 2jq8A15 GLN 29 H 0.07 0.02 -0.56 -0.55 8.47 7.46 2jq8A15 GLN 29 HA 0.05 -0.04 0.31 -0.75 4.36 3.93 2jq8A15 GLN 29 HB2 -0.02 0.08 -0.40 -0.04 2.15 1.77 2jq8A15 GLN 29 HB3 0.02 -0.03 0.29 -0.04 2.02 2.26 2jq8A15 GLN 29 HG2 -0.00 0.17 0.02 -0.04 2.40 2.55 2jq8A15 GLN 29 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.33 2jq8A15 GLN 29 HE21 0.02 0.06 0.05 -0.04 6.97 7.06 2jq8A15 GLN 29 HE22 0.03 -0.07 0.01 -0.04 7.69 7.62 2jq8A15 SER 30 H 0.16 0.28 -0.18 -0.55 8.46 8.18 2jq8A15 SER 30 HA 0.04 0.15 0.62 -0.75 4.49 4.54 2jq8A15 SER 30 HB2 0.17 -0.10 -0.01 -0.04 3.95 3.96 2jq8A15 SER 30 HB3 0.03 0.01 0.02 -0.04 3.93 3.95 2jq8A15 CYS 31 H 0.01 0.22 0.04 -0.55 8.50 8.22 2jq8A15 CYS 31 HA -0.14 0.58 1.10 -0.75 4.58 5.36 2jq8A15 CYS 31 HB2 -0.03 0.07 -0.00 -0.04 2.97 2.97 2jq8A15 CYS 31 HB3 -0.37 -0.05 0.18 -0.04 2.97 2.68 2jq8A15 CYS 32 H -0.05 0.25 0.18 -0.55 8.50 8.33 2jq8A15 CYS 32 HA 0.00 0.23 0.67 -0.75 4.58 4.73 2jq8A15 CYS 32 HB2 0.03 -0.14 0.03 -0.04 2.97 2.85 2jq8A15 CYS 32 HB3 0.00 -0.02 0.14 -0.04 2.97 3.06 2jq8A15 THR 33 H 0.02 0.22 0.20 -0.55 8.28 8.17 2jq8A15 THR 33 HA 0.05 0.16 0.43 -0.75 4.39 4.28 2jq8A15 THR 33 HB 0.02 0.05 0.00 -0.04 4.32 4.35 2jq8A15 THR 33 HG23 0.02 0.04 0.08 -0.04 1.22 1.31 2jq8A15 ASP 34 H 0.04 0.02 -0.24 -0.55 8.40 7.68 2jq8A15 ASP 34 HA 0.02 0.18 0.57 -0.75 4.63 4.65 2jq8A15 ASP 34 HB2 0.03 0.30 0.16 -0.04 2.71 3.16 2jq8A15 ASP 34 HB3 0.01 0.09 0.14 -0.04 2.70 2.90 2jq8A15 TYR 35 H 0.15 0.44 -0.62 -0.55 8.29 7.70 2jq8A15 TYR 35 HA -0.01 0.02 0.35 -0.75 4.56 4.17 2jq8A15 TYR 35 HB2 -0.01 -0.07 0.16 -0.04 3.06 3.10 2jq8A15 TYR 35 HB3 0.01 0.18 0.13 -0.04 2.98 3.26 2jq8A15 TYR 35 HD2 0.01 0.00 -0.01 -0.04 7.15 7.12 2jq8A15 TYR 35 HE2 0.04 0.01 -0.13 -0.04 6.85 6.73 2jq8A15 THR 36 H 0.01 0.24 -0.12 -0.55 8.28 7.86 2jq8A15 THR 36 HA -0.38 0.02 0.46 -0.75 4.39 3.75 2jq8A15 THR 36 HB -0.07 0.08 -0.02 -0.04 4.32 4.27 2jq8A15 THR 36 HG23 -0.08 0.00 0.05 -0.04 1.22 1.15 2jq8A15 ALA 37 H -0.04 -0.02 -0.37 -0.55 8.40 7.44 2jq8A15 ALA 37 HA -0.04 0.11 0.40 -0.75 4.34 4.06 2jq8A15 ALA 37 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 2jq8A15 GLU 38 H -0.02 0.51 -0.07 -0.55 8.60 8.47 2jq8A15 GLU 38 HA -0.02 0.14 0.51 -0.75 4.29 4.17 2jq8A15 GLU 38 HB2 0.01 0.03 -0.02 -0.04 2.09 2.07 2jq8A15 GLU 38 HB3 0.00 0.10 0.04 -0.04 1.99 2.09 2jq8A15 GLU 38 HG2 0.00 -0.12 0.04 -0.04 2.34 2.22 2jq8A15 GLU 38 HG3 0.00 0.06 0.21 -0.04 2.34 2.57 2jq8A15 CYS 39 H -0.07 0.21 -0.07 -0.55 8.50 8.02 2jq8A15 CYS 39 HA -0.01 0.16 0.74 -0.75 4.58 4.72 2jq8A15 CYS 39 HB2 -0.08 0.17 0.16 -0.04 2.97 3.18 2jq8A15 CYS 39 HB3 0.04 -0.00 -0.13 -0.04 2.97 2.83 2jq8A15 LYS 40 H -0.33 0.37 0.14 -0.55 8.42 8.05 2jq8A15 LYS 40 HA -0.24 -0.05 0.44 -0.75 4.32 3.71 2jq8A15 LYS 40 HB2 -0.08 0.08 -0.46 -0.04 1.87 1.37 2jq8A15 LYS 40 HB3 -0.07 0.04 0.15 -0.04 1.79 1.87 2jq8A15 LYS 40 HG2 -0.07 -0.16 -0.02 -0.04 1.46 1.17 2jq8A15 LYS 40 HG3 -0.09 0.09 0.10 -0.04 1.46 1.51 2jq8A15 LYS 40 HD2 -0.04 0.05 -0.06 -0.04 1.69 1.60 2jq8A15 LYS 40 HD3 -0.04 -0.08 -0.02 -0.04 1.68 1.50 2jq8A15 LYS 40 HE2 -0.05 0.06 0.02 -0.04 2.99 2.98 2jq8A15 LYS 40 HE3 -0.04 0.08 0.01 -0.04 2.99 3.00 2jq8A15 PRO 41 HA 0.01 0.05 0.29 -0.51 4.44 4.27 2jq8A15 PRO 41 HB2 -0.00 -0.04 0.09 -0.04 2.28 2.28 2jq8A15 PRO 41 HB3 0.08 0.03 0.08 -0.04 2.02 2.17 2jq8A15 PRO 41 HG2 -0.03 0.06 0.08 -0.04 2.03 2.09 2jq8A15 PRO 41 HG3 -0.10 0.01 0.03 -0.04 2.03 1.93 2jq8A15 PRO 41 HD2 -0.19 0.13 0.20 -0.04 3.68 3.77 2jq8A15 PRO 41 HD3 -0.66 0.05 0.10 -0.04 3.65 3.10 2jq8A15 GLN 42 H -0.04 0.07 -0.14 -0.55 8.47 7.81 2jq8A15 GLN 42 HA -0.02 -0.01 0.20 -0.75 4.36 3.78 2jq8A15 GLN 42 HB2 -0.01 0.27 -0.40 -0.04 2.15 1.96 2jq8A15 GLN 42 HB3 -0.01 -0.05 0.18 -0.04 2.02 2.10 2jq8A15 GLN 42 HG2 -0.03 -0.11 -0.09 -0.04 2.40 2.12 2jq8A15 GLN 42 HG3 -0.03 0.19 -0.10 -0.04 2.39 2.42 2jq8A15 GLN 42 HE21 -0.01 0.08 -0.01 -0.04 6.97 6.99 2jq8A15 GLN 42 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.59 2jq8A15 VAL 43 H 0.01 0.00 -0.35 -0.55 8.24 7.35 2jq8A15 VAL 43 HA 0.01 0.21 0.94 -0.75 4.13 4.54 2jq8A15 VAL 43 HB 0.02 0.12 -0.07 -0.04 2.12 2.15 2jq8A15 VAL 43 HG13 0.04 -0.04 -0.04 -0.04 0.97 0.88 2jq8A15 VAL 43 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.77 2jq8A15 THR 44 H 0.01 0.26 0.08 -0.55 8.28 8.07 2jq8A15 THR 44 HA 0.01 0.16 0.93 -0.75 4.39 4.74 2jq8A15 THR 44 HB 0.00 0.01 -0.14 -0.04 4.32 4.15 2jq8A15 THR 44 HG23 0.00 0.02 -0.13 -0.04 1.22 1.07 2jq8A15 ARG 45 H 0.01 0.20 0.05 -0.55 8.46 8.17 2jq8A15 ARG 45 HA 0.01 0.11 0.76 -0.75 4.34 4.46 2jq8A15 ARG 45 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 2jq8A15 ARG 45 HB3 0.01 0.08 0.20 -0.04 1.80 2.05 2jq8A15 ARG 45 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 2jq8A15 ARG 45 HG3 0.01 -0.00 0.00 -0.04 1.67 1.64 2jq8A15 ARG 45 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2jq8A15 ARG 45 HD3 0.01 0.00 0.02 -0.04 3.22 3.22 2jq8A15 GLY 46 H 0.00 0.26 0.07 -0.55 8.43 8.22 2jq8A15 GLY 46 HA2 0.00 0.10 0.31 -0.51 4.01 3.91 2jq8A15 GLY 46 HA3 0.00 0.03 0.34 -0.51 4.01 3.86 2jq8A15 ASP 47 H 0.00 0.65 -0.59 -0.55 8.40 7.92 2jq8A15 ASP 47 HA 0.00 0.15 0.31 -0.75 4.63 4.33 2jq8A15 ASP 47 HB2 0.00 0.03 0.04 -0.04 2.71 2.74 2jq8A15 ASP 47 HB3 0.00 0.03 -0.40 -0.04 2.70 2.30