============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 -0.837 7.404 4.046 -99.200 -91.000 TYR 27 0.840 -7.675 7.355 7.468 -99.200 -91.000 TYR 28 0.840 -5.710 8.324 3.540 -99.200 -91.000 TYR 35 0.840 -4.095 -4.215 0.864 -99.200 -91.000 PHE 49 1.000 5.445 -6.441 17.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssuA16 ASP 1 HA 0.00 -0.07 0.21 -0.75 4.63 4.02 1ssuA16 ASP 1 HB2 0.00 -0.01 0.05 -0.04 2.71 2.71 1ssuA16 ASP 1 HB3 0.00 0.00 0.00 -0.04 2.70 2.67 1ssuA16 GLN 2 H 0.01 0.22 0.13 -0.55 8.47 8.27 1ssuA16 GLN 2 HA 0.01 0.12 0.68 -0.75 4.36 4.42 1ssuA16 GLN 2 HB2 0.01 0.13 -0.20 -0.04 2.15 2.05 1ssuA16 GLN 2 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 1ssuA16 GLN 2 HG2 0.02 -0.13 -0.16 -0.04 2.40 2.08 1ssuA16 GLN 2 HG3 0.02 0.05 0.05 -0.04 2.39 2.46 1ssuA16 GLN 2 HE21 0.02 -0.09 -0.12 -0.04 6.97 6.73 1ssuA16 GLN 2 HE22 0.01 0.02 -0.07 -0.04 7.69 7.62 1ssuA16 GLU 3 H 0.02 0.16 0.13 -0.55 8.60 8.36 1ssuA16 GLU 3 HA 0.01 0.11 0.63 -0.75 4.29 4.30 1ssuA16 GLU 3 HB2 0.01 0.13 -0.18 -0.04 2.09 2.01 1ssuA16 GLU 3 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 1ssuA16 GLU 3 HG2 0.02 -0.07 -0.24 -0.04 2.34 2.00 1ssuA16 GLU 3 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1ssuA16 SER 4 H 0.02 0.30 0.11 -0.55 8.46 8.34 1ssuA16 SER 4 HA 0.04 0.02 0.70 -0.75 4.49 4.51 1ssuA16 SER 4 HB2 0.02 -0.08 0.06 -0.04 3.95 3.91 1ssuA16 SER 4 HB3 0.03 0.05 -0.22 -0.04 3.93 3.74 1ssuA16 CYS 5 H 0.02 0.10 0.02 -0.55 8.50 8.10 1ssuA16 CYS 5 HA 0.02 0.00 0.20 -0.75 4.58 4.05 1ssuA16 CYS 5 HB2 -0.01 -0.11 -0.31 -0.04 2.97 2.50 1ssuA16 CYS 5 HB3 -0.00 0.04 -0.05 -0.04 2.97 2.91 1ssuA16 LYS 6 H 0.01 0.03 -0.63 -0.55 8.42 7.27 1ssuA16 LYS 6 HA 0.00 0.02 0.17 -0.75 4.32 3.77 1ssuA16 LYS 6 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 1ssuA16 LYS 6 HB3 0.00 0.07 0.03 -0.04 1.79 1.85 1ssuA16 LYS 6 HG2 0.01 -0.16 -0.06 -0.04 1.46 1.20 1ssuA16 LYS 6 HG3 0.00 0.06 -0.02 -0.04 1.46 1.46 1ssuA16 LYS 6 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1ssuA16 LYS 6 HD3 0.00 0.06 -0.03 -0.04 1.68 1.68 1ssuA16 LYS 6 HE2 -0.00 0.05 -0.10 -0.04 2.99 2.90 1ssuA16 LYS 6 HE3 -0.00 -0.22 -0.20 -0.04 2.99 2.52 1ssuA16 GLY 7 H 0.00 0.16 0.35 -0.55 8.43 8.39 1ssuA16 GLY 7 HA2 0.00 0.02 0.37 -0.51 4.01 3.90 1ssuA16 GLY 7 HA3 0.00 0.07 0.58 -0.51 4.01 4.15 1ssuA16 ARG 8 H 0.01 0.34 -0.01 -0.55 8.46 8.25 1ssuA16 ARG 8 HA 0.01 0.16 0.73 -0.75 4.34 4.49 1ssuA16 ARG 8 HB2 0.01 0.13 -0.53 -0.04 1.90 1.47 1ssuA16 ARG 8 HB3 0.02 -0.14 -0.31 -0.04 1.80 1.34 1ssuA16 ARG 8 HG2 0.02 -0.05 -0.16 -0.04 1.67 1.44 1ssuA16 ARG 8 HG3 0.02 -0.11 -0.09 -0.04 1.67 1.46 1ssuA16 ARG 8 HD2 0.01 0.17 -0.11 -0.04 3.22 3.24 1ssuA16 ARG 8 HD3 0.01 -0.07 -0.04 -0.04 3.22 3.08 1ssuA16 CYS 9 H 0.01 0.22 0.22 -0.55 8.50 8.41 1ssuA16 CYS 9 HA 0.04 0.05 0.45 -0.75 4.58 4.37 1ssuA16 CYS 9 HB2 -0.02 0.21 0.04 -0.04 2.97 3.16 1ssuA16 CYS 9 HB3 -0.00 -0.23 0.14 -0.04 2.97 2.85 1ssuA16 THR 10 H 0.05 0.24 0.23 -0.55 8.28 8.25 1ssuA16 THR 10 HA 0.07 -0.16 0.46 -0.75 4.39 4.00 1ssuA16 THR 10 HB 0.02 0.14 0.16 -0.04 4.32 4.60 1ssuA16 THR 10 HG23 0.04 -0.03 0.16 -0.04 1.22 1.35 1ssuA16 GLU 11 H 0.05 0.31 -0.23 -0.55 8.60 8.19 1ssuA16 GLU 11 HA 0.03 0.11 0.33 -0.75 4.29 4.00 1ssuA16 GLU 11 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 1ssuA16 GLU 11 HB3 0.02 0.14 -0.03 -0.04 1.99 2.08 1ssuA16 GLU 11 HG2 0.05 0.01 0.02 -0.04 2.34 2.38 1ssuA16 GLU 11 HG3 0.03 0.11 -0.18 -0.04 2.34 2.26 1ssuA16 GLY 12 H 0.08 -0.10 -0.32 -0.55 8.43 7.55 1ssuA16 GLY 12 HA2 0.11 -0.14 0.30 -0.51 4.01 3.77 1ssuA16 GLY 12 HA3 0.07 0.26 0.67 -0.51 4.01 4.50 1ssuA16 PHE 13 H 0.24 0.08 0.08 -0.55 8.34 8.19 1ssuA16 PHE 13 HA 0.02 -0.05 0.20 -0.75 4.62 4.03 1ssuA16 PHE 13 HB2 0.07 -0.14 0.01 -0.04 3.15 3.05 1ssuA16 PHE 13 HB3 0.05 0.07 0.09 -0.04 3.06 3.24 1ssuA16 PHE 13 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.12 1ssuA16 PHE 13 HE2 -0.31 0.07 -0.08 -0.04 7.38 7.02 1ssuA16 PHE 13 HZ -0.42 0.08 -0.03 -0.04 7.32 6.91 1ssuA16 ASN 14 H -0.56 0.12 -0.04 -0.55 8.53 7.50 1ssuA16 ASN 14 HA -0.86 0.04 0.36 -0.75 4.76 3.55 1ssuA16 ASN 14 HB2 -0.21 0.23 0.10 -0.04 2.88 2.96 1ssuA16 ASN 14 HB3 -0.21 0.03 0.08 -0.04 2.79 2.65 1ssuA16 ASN 14 HD21 -0.10 0.07 -0.01 -0.04 7.03 6.95 1ssuA16 ASN 14 HD22 -0.10 0.01 -0.03 -0.04 7.74 7.59 1ssuA16 VAL 15 H -1.10 0.19 0.06 -0.55 8.24 6.84 1ssuA16 VAL 15 HA -0.34 0.08 0.22 -0.75 4.13 3.34 1ssuA16 VAL 15 HB -0.49 -0.06 0.08 -0.04 2.12 1.61 1ssuA16 VAL 15 HG13 -0.20 0.01 -0.05 -0.04 0.97 0.69 1ssuA16 VAL 15 HG23 -0.39 0.02 0.04 -0.04 0.95 0.57 1ssuA16 ASP 16 H -0.25 -0.04 -0.53 -0.55 8.40 7.03 1ssuA16 ASP 16 HA -0.10 0.12 0.53 -0.75 4.63 4.42 1ssuA16 ASP 16 HB2 -0.11 -0.04 0.03 -0.04 2.71 2.55 1ssuA16 ASP 16 HB3 -0.11 -0.01 -0.04 -0.04 2.70 2.50 1ssuA16 LYS 17 H -0.16 0.42 -0.12 -0.55 8.42 8.00 1ssuA16 LYS 17 HA -0.06 0.01 0.45 -0.75 4.32 3.96 1ssuA16 LYS 17 HB2 -0.09 0.10 0.09 -0.04 1.87 1.92 1ssuA16 LYS 17 HB3 -0.05 -0.09 0.08 -0.04 1.79 1.69 1ssuA16 LYS 17 HG2 -0.06 -0.02 0.03 -0.04 1.46 1.37 1ssuA16 LYS 17 HG3 -0.12 -0.06 0.06 -0.04 1.46 1.31 1ssuA16 LYS 17 HD2 -0.08 -0.04 0.04 -0.04 1.69 1.56 1ssuA16 LYS 17 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 1ssuA16 LYS 17 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1ssuA16 LYS 17 HE3 -0.08 -0.06 -0.04 -0.04 2.99 2.77 1ssuA16 LYS 18 H -0.03 0.10 0.15 -0.55 8.42 8.08 1ssuA16 LYS 18 HA -0.02 0.15 0.28 -0.75 4.32 3.97 1ssuA16 LYS 18 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.89 1ssuA16 LYS 18 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.79 1ssuA16 LYS 18 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.42 1ssuA16 LYS 18 HG3 -0.02 0.04 0.03 -0.04 1.46 1.47 1ssuA16 LYS 18 HD2 -0.03 0.07 -0.03 -0.04 1.69 1.66 1ssuA16 LYS 18 HD3 -0.02 -0.04 0.06 -0.04 1.68 1.64 1ssuA16 LYS 18 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1ssuA16 LYS 18 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 1ssuA16 CYS 19 H -0.01 0.10 -0.37 -0.55 8.50 7.68 1ssuA16 CYS 19 HA 0.01 0.32 0.39 -0.75 4.58 4.55 1ssuA16 CYS 19 HB2 0.04 -0.13 -0.13 -0.04 2.97 2.71 1ssuA16 CYS 19 HB3 0.02 0.09 -0.16 -0.04 2.97 2.88 1ssuA16 GLN 20 H 0.02 0.57 -0.05 -0.55 8.47 8.46 1ssuA16 GLN 20 HA 0.05 0.19 0.73 -0.75 4.36 4.57 1ssuA16 GLN 20 HB2 0.04 -0.04 -0.14 -0.04 2.15 1.97 1ssuA16 GLN 20 HB3 0.15 -0.17 -0.00 -0.04 2.02 1.96 1ssuA16 GLN 20 HG2 0.01 0.30 -0.20 -0.04 2.40 2.48 1ssuA16 GLN 20 HG3 0.10 -0.08 -0.14 -0.04 2.39 2.23 1ssuA16 GLN 20 HE21 -0.07 0.25 -0.38 -0.04 6.97 6.73 1ssuA16 GLN 20 HE22 -0.16 0.24 -0.12 -0.04 7.69 7.62 1ssuA16 CYS 21 H 0.07 0.51 -0.55 -0.55 8.50 7.98 1ssuA16 CYS 21 HA 0.21 -0.00 0.53 -0.75 4.58 4.57 1ssuA16 CYS 21 HB2 0.06 0.20 -0.03 -0.04 2.97 3.16 1ssuA16 CYS 21 HB3 0.08 -0.06 -0.12 -0.04 2.97 2.83 1ssuA16 ASP 22 H 0.23 0.54 -0.54 -0.55 8.40 8.09 1ssuA16 ASP 22 HA 0.16 0.14 0.68 -0.75 4.63 4.86 1ssuA16 ASP 22 HB2 0.15 -0.05 0.00 -0.04 2.71 2.77 1ssuA16 ASP 22 HB3 0.13 0.14 -0.48 -0.04 2.70 2.44 1ssuA16 GLU 23 H 0.14 0.19 0.12 -0.55 8.60 8.51 1ssuA16 GLU 23 HA 0.18 0.14 0.33 -0.75 4.29 4.19 1ssuA16 GLU 23 HB2 0.09 -0.02 0.07 -0.04 2.09 2.19 1ssuA16 GLU 23 HB3 0.08 0.09 0.12 -0.04 1.99 2.24 1ssuA16 GLU 23 HG2 0.09 0.05 0.09 -0.04 2.34 2.53 1ssuA16 GLU 23 HG3 0.09 -0.08 0.14 -0.04 2.34 2.45 1ssuA16 LEU 24 H 0.14 0.00 -0.39 -0.55 8.37 7.58 1ssuA16 LEU 24 HA 0.04 0.25 0.67 -0.75 4.35 4.55 1ssuA16 LEU 24 HB2 -0.04 -0.06 -0.02 -0.04 1.64 1.47 1ssuA16 LEU 24 HB3 -0.08 0.06 0.08 -0.04 1.64 1.66 1ssuA16 LEU 24 HG 0.03 -0.11 -0.14 -0.04 1.64 1.38 1ssuA16 LEU 24 HD13 -0.20 0.02 -0.02 -0.04 0.93 0.68 1ssuA16 LEU 24 HD23 -0.06 0.07 -0.10 -0.04 0.89 0.75 1ssuA16 CYS 25 H 0.07 0.30 -0.10 -0.55 8.50 8.22 1ssuA16 CYS 25 HA 0.15 0.04 0.25 -0.75 4.58 4.27 1ssuA16 CYS 25 HB2 -0.07 -0.06 0.04 -0.04 2.97 2.84 1ssuA16 CYS 25 HB3 -0.04 0.17 0.22 -0.04 2.97 3.28 1ssuA16 SER 26 H -0.05 0.20 -0.20 -0.55 8.46 7.86 1ssuA16 SER 26 HA -0.04 0.06 0.32 -0.75 4.49 4.08 1ssuA16 SER 26 HB2 -0.00 0.06 0.00 -0.04 3.95 3.97 1ssuA16 SER 26 HB3 -0.01 0.07 0.11 -0.04 3.93 4.05 1ssuA16 TYR 27 H 0.11 0.27 -0.51 -0.55 8.29 7.61 1ssuA16 TYR 27 HA -0.15 0.16 0.69 -0.75 4.56 4.51 1ssuA16 TYR 27 HB2 -0.16 -0.01 0.04 -0.04 3.06 2.89 1ssuA16 TYR 27 HB3 -0.19 0.15 0.12 -0.04 2.98 3.02 1ssuA16 TYR 27 HD2 -0.30 0.00 0.05 -0.04 7.15 6.87 1ssuA16 TYR 27 HE2 -0.22 -0.01 0.00 -0.04 6.85 6.58 1ssuA16 TYR 28 H 0.07 0.27 -0.01 -0.55 8.29 8.06 1ssuA16 TYR 28 HA -0.19 0.21 0.79 -0.75 4.56 4.62 1ssuA16 TYR 28 HB2 -0.01 -0.06 0.08 -0.04 3.06 3.03 1ssuA16 TYR 28 HB3 -0.04 0.04 0.09 -0.04 2.98 3.03 1ssuA16 TYR 28 HD2 -0.09 0.05 -0.03 -0.04 7.15 7.04 1ssuA16 TYR 28 HE2 -0.33 -0.01 -0.04 -0.04 6.85 6.43 1ssuA16 GLN 29 H 0.04 0.34 0.19 -0.55 8.47 8.49 1ssuA16 GLN 29 HA -0.01 -0.03 0.30 -0.75 4.36 3.87 1ssuA16 GLN 29 HB2 0.01 0.14 0.16 -0.04 2.15 2.41 1ssuA16 GLN 29 HB3 -0.00 -0.03 0.16 -0.04 2.02 2.11 1ssuA16 GLN 29 HG2 -0.02 0.06 -0.47 -0.04 2.40 1.94 1ssuA16 GLN 29 HG3 -0.01 0.00 -0.07 -0.04 2.39 2.27 1ssuA16 GLN 29 HE21 -0.04 0.02 -0.32 -0.04 6.97 6.59 1ssuA16 GLN 29 HE22 -0.01 0.47 -0.06 -0.04 7.69 8.05 1ssuA16 SER 30 H 0.08 0.04 -0.57 -0.55 8.46 7.46 1ssuA16 SER 30 HA 0.01 0.20 0.44 -0.75 4.49 4.39 1ssuA16 SER 30 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 1ssuA16 SER 30 HB3 0.01 0.10 0.01 -0.04 3.93 4.01 1ssuA16 CYS 31 H -0.02 0.15 -0.74 -0.55 8.50 7.35 1ssuA16 CYS 31 HA -0.04 -0.01 0.37 -0.75 4.58 4.14 1ssuA16 CYS 31 HB2 -0.15 -0.04 -0.06 -0.04 2.97 2.69 1ssuA16 CYS 31 HB3 -0.10 0.15 -0.06 -0.04 2.97 2.93 1ssuA16 CYS 32 H 0.07 0.11 0.01 -0.55 8.50 8.14 1ssuA16 CYS 32 HA 0.05 0.24 0.57 -0.75 4.58 4.69 1ssuA16 CYS 32 HB2 0.08 0.22 0.12 -0.04 2.97 3.35 1ssuA16 CYS 32 HB3 0.15 -0.02 0.00 -0.04 2.97 3.06 1ssuA16 THR 33 H 0.05 0.55 0.30 -0.55 8.28 8.63 1ssuA16 THR 33 HA 0.03 0.19 0.24 -0.75 4.39 4.11 1ssuA16 THR 33 HB 0.02 0.07 0.12 -0.04 4.32 4.49 1ssuA16 THR 33 HG23 0.02 0.07 0.15 -0.04 1.22 1.42 1ssuA16 ASP 34 H 0.08 -0.00 -0.38 -0.55 8.40 7.55 1ssuA16 ASP 34 HA 0.05 0.28 0.71 -0.75 4.63 4.92 1ssuA16 ASP 34 HB2 0.04 -0.13 -0.03 -0.04 2.71 2.55 1ssuA16 ASP 34 HB3 0.03 0.03 0.08 -0.04 2.70 2.79 1ssuA16 TYR 35 H 0.18 0.44 -0.13 -0.55 8.29 8.23 1ssuA16 TYR 35 HA 0.02 -0.17 0.32 -0.75 4.56 3.97 1ssuA16 TYR 35 HB2 0.03 0.08 0.12 -0.04 3.06 3.25 1ssuA16 TYR 35 HB3 0.02 0.06 0.11 -0.04 2.98 3.13 1ssuA16 TYR 35 HD2 0.03 -0.05 -0.05 -0.04 7.15 7.05 1ssuA16 TYR 35 HE2 0.04 0.04 -0.04 -0.04 6.85 6.84 1ssuA16 THR 36 H 0.22 0.19 -0.06 -0.55 8.28 8.08 1ssuA16 THR 36 HA 0.01 0.09 0.22 -0.75 4.39 3.95 1ssuA16 THR 36 HB 0.07 0.06 0.01 -0.04 4.32 4.42 1ssuA16 THR 36 HG23 0.08 0.02 0.06 -0.04 1.22 1.34 1ssuA16 ALA 37 H 0.02 0.21 -0.42 -0.55 8.40 7.67 1ssuA16 ALA 37 HA -0.01 0.19 0.80 -0.75 4.34 4.56 1ssuA16 ALA 37 HB3 0.01 0.00 0.02 -0.04 1.41 1.41 1ssuA16 GLU 38 H -0.02 0.30 0.09 -0.55 8.60 8.42 1ssuA16 GLU 38 HA -0.03 0.23 0.84 -0.75 4.29 4.59 1ssuA16 GLU 38 HB2 0.01 -0.11 0.02 -0.04 2.09 1.97 1ssuA16 GLU 38 HB3 -0.00 -0.17 -0.00 -0.04 1.99 1.77 1ssuA16 GLU 38 HG2 0.00 0.05 -0.22 -0.04 2.34 2.13 1ssuA16 GLU 38 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.19 1ssuA16 CYS 39 H -0.06 0.05 0.08 -0.55 8.50 8.02 1ssuA16 CYS 39 HA -0.07 0.11 0.31 -0.75 4.58 4.18 1ssuA16 CYS 39 HB2 0.05 0.01 0.04 -0.04 2.97 3.04 1ssuA16 CYS 39 HB3 0.04 0.00 0.09 -0.04 2.97 3.06 1ssuA16 LYS 40 H -0.33 0.32 -0.28 -0.55 8.42 7.57 1ssuA16 LYS 40 HA -0.75 -0.06 0.21 -0.75 4.32 2.97 1ssuA16 LYS 40 HB2 -0.22 -0.01 -0.04 -0.04 1.87 1.55 1ssuA16 LYS 40 HB3 -0.15 0.02 -0.09 -0.04 1.79 1.53 1ssuA16 LYS 40 HG2 -0.07 0.00 -0.07 -0.04 1.46 1.28 1ssuA16 LYS 40 HG3 -0.09 0.17 -0.23 -0.04 1.46 1.26 1ssuA16 LYS 40 HD2 -0.13 -0.01 -0.04 -0.04 1.69 1.47 1ssuA16 LYS 40 HD3 -0.05 -0.09 -0.04 -0.04 1.68 1.46 1ssuA16 LYS 40 HE2 -0.01 0.12 -0.08 -0.04 2.99 2.97 1ssuA16 LYS 40 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 1ssuA16 PRO 41 HA -0.04 0.01 0.47 -0.51 4.44 4.37 1ssuA16 PRO 41 HB2 0.02 0.07 -0.02 -0.04 2.28 2.32 1ssuA16 PRO 41 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 1ssuA16 PRO 41 HG2 0.15 0.00 -0.05 -0.04 2.03 2.09 1ssuA16 PRO 41 HG3 0.07 -0.09 -0.01 -0.04 2.03 1.96 1ssuA16 PRO 41 HD2 -0.24 0.05 0.11 -0.04 3.68 3.56 1ssuA16 PRO 41 HD3 -0.40 0.17 0.02 -0.04 3.65 3.40 1ssuA16 GLN 42 H -0.01 0.07 0.17 -0.55 8.47 8.15 1ssuA16 GLN 42 HA -0.02 0.08 0.43 -0.75 4.36 4.09 1ssuA16 GLN 42 HB2 -0.01 0.07 0.14 -0.04 2.15 2.31 1ssuA16 GLN 42 HB3 -0.00 0.00 0.12 -0.04 2.02 2.09 1ssuA16 GLN 42 HG2 -0.02 -0.17 -0.07 -0.04 2.40 2.11 1ssuA16 GLN 42 HG3 -0.02 0.03 0.05 -0.04 2.39 2.42 1ssuA16 GLN 42 HE21 -0.03 -0.08 -0.01 -0.04 6.97 6.81 1ssuA16 GLN 42 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 1ssuA16 VAL 43 H -0.02 0.13 0.08 -0.55 8.24 7.88 1ssuA16 VAL 43 HA -0.00 0.20 0.76 -0.75 4.13 4.33 1ssuA16 VAL 43 HB -0.00 0.01 0.14 -0.04 2.12 2.22 1ssuA16 VAL 43 HG13 0.00 0.06 -0.18 -0.04 0.97 0.81 1ssuA16 VAL 43 HG23 -0.01 0.01 0.02 -0.04 0.95 0.92 1ssuA16 THR 44 H -0.03 0.09 -0.11 -0.55 8.28 7.69 1ssuA16 THR 44 HA -0.04 0.08 0.54 -0.75 4.39 4.22 1ssuA16 THR 44 HB -0.09 0.04 0.04 -0.04 4.32 4.27 1ssuA16 THR 44 HG23 -0.09 -0.03 0.05 -0.04 1.22 1.11 1ssuA16 ARG 45 H -0.06 0.11 0.15 -0.55 8.46 8.12 1ssuA16 ARG 45 HA -0.03 0.14 0.27 -0.75 4.34 3.97 1ssuA16 ARG 45 HB2 -0.04 0.04 0.14 -0.04 1.90 2.01 1ssuA16 ARG 45 HB3 -0.06 -0.10 0.10 -0.04 1.80 1.70 1ssuA16 ARG 45 HG2 -0.03 0.01 0.00 -0.04 1.67 1.61 1ssuA16 ARG 45 HG3 -0.04 -0.01 -0.15 -0.04 1.67 1.43 1ssuA16 ARG 45 HD2 -0.02 0.05 0.13 -0.04 3.22 3.34 1ssuA16 ARG 45 HD3 -0.02 0.00 0.05 -0.04 3.22 3.21 1ssuA16 GLY 46 H -0.15 -0.02 -0.40 -0.55 8.43 7.30 1ssuA16 GLY 46 HA2 -0.27 0.05 0.25 -0.51 4.01 3.53 1ssuA16 GLY 46 HA3 -0.03 0.20 0.59 -0.51 4.01 4.26 1ssuA16 ASP 47 H -0.20 0.00 -0.04 -0.55 8.40 7.61 1ssuA16 ASP 47 HA -0.05 0.23 0.73 -0.75 4.63 4.79 1ssuA16 ASP 47 HB2 -0.03 0.03 0.13 -0.04 2.71 2.80 1ssuA16 ASP 47 HB3 -0.04 0.06 -0.09 -0.04 2.70 2.59 1ssuA16 VAL 48 H -0.63 0.17 -0.08 -0.55 8.24 7.15 1ssuA16 VAL 48 HA -0.14 0.13 0.52 -0.75 4.13 3.88 1ssuA16 VAL 48 HB -0.10 0.17 -0.10 -0.04 2.12 2.04 1ssuA16 VAL 48 HG13 -0.15 -0.03 -0.07 -0.04 0.97 0.68 1ssuA16 VAL 48 HG23 -0.05 -0.02 0.01 -0.04 0.95 0.85 1ssuA16 PHE 49 H 0.05 0.18 0.12 -0.55 8.34 8.14 1ssuA16 PHE 49 HA 0.00 0.16 0.75 -0.75 4.62 4.78 1ssuA16 PHE 49 HB2 0.00 0.04 -0.03 -0.04 3.15 3.12 1ssuA16 PHE 49 HB3 0.01 0.06 0.11 -0.04 3.06 3.19 1ssuA16 PHE 49 HD2 0.00 -0.00 -0.11 -0.04 7.28 7.13 1ssuA16 PHE 49 HE2 0.00 0.04 -0.10 -0.04 7.38 7.28 1ssuA16 PHE 49 HZ 0.00 0.15 -0.03 -0.04 7.32 7.40 1ssuA16 THR 50 H 0.04 0.04 0.08 -0.55 8.28 7.89 1ssuA16 THR 50 HA 0.06 0.18 0.52 -0.75 4.39 4.39 1ssuA16 THR 50 HB 0.02 0.07 0.13 -0.04 4.32 4.51 1ssuA16 THR 50 HG23 0.04 -0.00 0.04 -0.04 1.22 1.26 1ssuA16 MET 51 H 0.03 -0.05 -0.60 -0.55 8.47 7.30 1ssuA16 MET 51 HA 0.02 0.23 0.50 -0.75 4.52 4.51 1ssuA16 MET 51 HB2 -0.00 0.04 -0.25 -0.04 2.15 1.89 1ssuA16 MET 51 HB3 -0.02 -0.04 -0.07 -0.04 2.03 1.86 1ssuA16 MET 51 HG2 -0.00 -0.00 0.01 -0.04 2.63 2.59 1ssuA16 MET 51 HG3 0.00 0.07 0.02 -0.04 2.56 2.60 1ssuA16 MET 51 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.06