============================================================================= 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 -1.050 6.902 3.588 -99.200 -91.000 TYR 27 0.840 -7.682 7.192 7.605 -99.200 -91.000 TYR 28 0.840 -5.697 8.235 3.505 -99.200 -91.000 TYR 35 0.840 -4.375 -4.463 0.936 -99.200 -91.000 PHE 49 1.000 4.894 -24.122 14.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssuA4 ASP 1 HA 0.00 -0.07 0.20 -0.75 4.63 4.01 1ssuA4 ASP 1 HB2 -0.00 0.00 0.00 -0.04 2.71 2.67 1ssuA4 ASP 1 HB3 -0.00 -0.00 0.05 -0.04 2.70 2.71 1ssuA4 GLN 2 H 0.00 0.17 0.16 -0.55 8.47 8.25 1ssuA4 GLN 2 HA 0.01 0.18 0.73 -0.75 4.36 4.53 1ssuA4 GLN 2 HB2 0.01 -0.04 -0.02 -0.04 2.15 2.05 1ssuA4 GLN 2 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1ssuA4 GLN 2 HG2 0.01 0.10 0.03 -0.04 2.40 2.50 1ssuA4 GLN 2 HG3 0.01 0.02 -0.39 -0.04 2.39 1.99 1ssuA4 GLN 2 HE21 0.01 0.01 -0.06 -0.04 6.97 6.88 1ssuA4 GLN 2 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.60 1ssuA4 GLU 3 H 0.01 0.21 0.21 -0.55 8.60 8.49 1ssuA4 GLU 3 HA 0.01 0.16 0.62 -0.75 4.29 4.32 1ssuA4 GLU 3 HB2 0.01 -0.02 -0.12 -0.04 2.09 1.92 1ssuA4 GLU 3 HB3 0.01 -0.00 0.08 -0.04 1.99 2.03 1ssuA4 GLU 3 HG2 0.00 0.13 -0.04 -0.04 2.34 2.39 1ssuA4 GLU 3 HG3 0.00 0.03 -0.39 -0.04 2.34 1.94 1ssuA4 SER 4 H 0.01 0.28 0.16 -0.55 8.46 8.36 1ssuA4 SER 4 HA 0.02 0.09 0.74 -0.75 4.49 4.58 1ssuA4 SER 4 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 1ssuA4 SER 4 HB3 0.01 0.09 -0.17 -0.04 3.93 3.82 1ssuA4 CYS 5 H 0.01 0.16 0.07 -0.55 8.50 8.20 1ssuA4 CYS 5 HA 0.02 0.10 0.22 -0.75 4.58 4.17 1ssuA4 CYS 5 HB2 0.01 -0.13 -0.11 -0.04 2.97 2.70 1ssuA4 CYS 5 HB3 -0.00 0.21 0.00 -0.04 2.97 3.14 1ssuA4 LYS 6 H 0.00 0.06 -0.38 -0.55 8.42 7.55 1ssuA4 LYS 6 HA -0.00 0.02 0.29 -0.75 4.32 3.87 1ssuA4 LYS 6 HB2 0.00 -0.01 0.10 -0.04 1.87 1.91 1ssuA4 LYS 6 HB3 0.00 0.07 0.01 -0.04 1.79 1.83 1ssuA4 LYS 6 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 1ssuA4 LYS 6 HG3 -0.00 0.04 0.03 -0.04 1.46 1.48 1ssuA4 LYS 6 HD2 -0.00 0.07 -0.01 -0.04 1.69 1.71 1ssuA4 LYS 6 HD3 -0.00 -0.11 -0.05 -0.04 1.68 1.48 1ssuA4 LYS 6 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 1ssuA4 LYS 6 HE3 0.00 0.07 -0.00 -0.04 2.99 3.01 1ssuA4 GLY 7 H -0.00 0.13 0.29 -0.55 8.43 8.31 1ssuA4 GLY 7 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 1ssuA4 GLY 7 HA3 0.00 0.11 0.59 -0.51 4.01 4.21 1ssuA4 ARG 8 H 0.00 0.38 0.03 -0.55 8.46 8.32 1ssuA4 ARG 8 HA 0.01 0.18 0.75 -0.75 4.34 4.53 1ssuA4 ARG 8 HB2 0.01 -0.05 -0.14 -0.04 1.90 1.69 1ssuA4 ARG 8 HB3 0.02 -0.10 -0.05 -0.04 1.80 1.62 1ssuA4 ARG 8 HG2 0.01 0.07 -0.18 -0.04 1.67 1.52 1ssuA4 ARG 8 HG3 0.01 0.10 -0.57 -0.04 1.67 1.17 1ssuA4 ARG 8 HD2 0.00 0.01 -0.08 -0.04 3.22 3.12 1ssuA4 ARG 8 HD3 0.01 0.11 -0.07 -0.04 3.22 3.23 1ssuA4 CYS 9 H 0.01 0.19 0.23 -0.55 8.50 8.38 1ssuA4 CYS 9 HA 0.03 0.03 0.49 -0.75 4.58 4.37 1ssuA4 CYS 9 HB2 -0.01 -0.02 0.11 -0.04 2.97 3.02 1ssuA4 CYS 9 HB3 -0.02 0.14 0.07 -0.04 2.97 3.11 1ssuA4 THR 10 H 0.05 0.53 0.44 -0.55 8.28 8.75 1ssuA4 THR 10 HA 0.07 -0.22 0.50 -0.75 4.39 3.99 1ssuA4 THR 10 HB 0.02 0.15 0.26 -0.04 4.32 4.71 1ssuA4 THR 10 HG23 0.04 -0.04 0.15 -0.04 1.22 1.33 1ssuA4 GLU 11 H 0.04 0.36 -0.02 -0.55 8.60 8.45 1ssuA4 GLU 11 HA 0.02 0.09 0.40 -0.75 4.29 4.05 1ssuA4 GLU 11 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1ssuA4 GLU 11 HB3 0.02 0.12 0.13 -0.04 1.99 2.22 1ssuA4 GLU 11 HG2 0.04 0.02 -0.03 -0.04 2.34 2.33 1ssuA4 GLU 11 HG3 0.03 0.04 -0.26 -0.04 2.34 2.11 1ssuA4 GLY 12 H 0.07 -0.12 -0.53 -0.55 8.43 7.30 1ssuA4 GLY 12 HA2 0.10 -0.15 0.33 -0.51 4.01 3.77 1ssuA4 GLY 12 HA3 0.06 0.24 0.65 -0.51 4.01 4.44 1ssuA4 PHE 13 H 0.24 0.02 0.06 -0.55 8.34 8.10 1ssuA4 PHE 13 HA 0.00 0.02 0.25 -0.75 4.62 4.14 1ssuA4 PHE 13 HB2 0.04 -0.11 -0.06 -0.04 3.15 2.97 1ssuA4 PHE 13 HB3 0.05 0.00 0.06 -0.04 3.06 3.13 1ssuA4 PHE 13 HD2 -0.01 0.00 -0.19 -0.04 7.28 7.04 1ssuA4 PHE 13 HE2 -0.37 0.07 -0.10 -0.04 7.38 6.94 1ssuA4 PHE 13 HZ -0.57 0.08 -0.04 -0.04 7.32 6.74 1ssuA4 ASN 14 H -0.62 0.17 -0.01 -0.55 8.53 7.52 1ssuA4 ASN 14 HA -1.05 0.04 0.35 -0.75 4.76 3.35 1ssuA4 ASN 14 HB2 -0.25 0.21 0.10 -0.04 2.88 2.90 1ssuA4 ASN 14 HB3 -0.25 0.03 0.05 -0.04 2.79 2.57 1ssuA4 ASN 14 HD21 -0.12 0.07 -0.03 -0.04 7.03 6.91 1ssuA4 ASN 14 HD22 -0.12 0.03 -0.05 -0.04 7.74 7.56 1ssuA4 VAL 15 H -1.03 0.20 0.06 -0.55 8.24 6.93 1ssuA4 VAL 15 HA -0.32 0.08 0.31 -0.75 4.13 3.43 1ssuA4 VAL 15 HB -0.48 -0.05 0.07 -0.04 2.12 1.62 1ssuA4 VAL 15 HG13 -0.19 0.01 -0.04 -0.04 0.97 0.71 1ssuA4 VAL 15 HG23 -0.25 0.02 0.03 -0.04 0.95 0.71 1ssuA4 ASP 16 H -0.26 -0.05 -0.43 -0.55 8.40 7.12 1ssuA4 ASP 16 HA -0.10 0.14 0.50 -0.75 4.63 4.42 1ssuA4 ASP 16 HB2 -0.11 -0.04 0.03 -0.04 2.71 2.55 1ssuA4 ASP 16 HB3 -0.12 -0.02 -0.04 -0.04 2.70 2.48 1ssuA4 LYS 17 H -0.18 0.30 -0.27 -0.55 8.42 7.71 1ssuA4 LYS 17 HA -0.07 0.03 0.46 -0.75 4.32 3.99 1ssuA4 LYS 17 HB2 -0.11 0.14 0.08 -0.04 1.87 1.95 1ssuA4 LYS 17 HB3 -0.05 -0.11 0.10 -0.04 1.79 1.69 1ssuA4 LYS 17 HG2 -0.07 -0.01 0.02 -0.04 1.46 1.36 1ssuA4 LYS 17 HG3 -0.14 -0.09 0.03 -0.04 1.46 1.23 1ssuA4 LYS 17 HD2 -0.11 -0.08 0.04 -0.04 1.69 1.50 1ssuA4 LYS 17 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.58 1ssuA4 LYS 17 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1ssuA4 LYS 17 HE3 -0.10 -0.05 -0.07 -0.04 2.99 2.73 1ssuA4 LYS 18 H -0.03 0.10 0.12 -0.55 8.42 8.05 1ssuA4 LYS 18 HA -0.02 0.21 0.40 -0.75 4.32 4.15 1ssuA4 LYS 18 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 1ssuA4 LYS 18 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 1ssuA4 LYS 18 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 1ssuA4 LYS 18 HG3 -0.02 0.07 -0.01 -0.04 1.46 1.46 1ssuA4 LYS 18 HD2 -0.03 0.07 -0.20 -0.04 1.69 1.48 1ssuA4 LYS 18 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.57 1ssuA4 LYS 18 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.88 1ssuA4 LYS 18 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1ssuA4 CYS 19 H -0.02 0.16 -0.31 -0.55 8.50 7.79 1ssuA4 CYS 19 HA 0.01 0.27 0.29 -0.75 4.58 4.39 1ssuA4 CYS 19 HB2 0.04 -0.13 -0.06 -0.04 2.97 2.79 1ssuA4 CYS 19 HB3 0.02 0.08 -0.18 -0.04 2.97 2.85 1ssuA4 GLN 20 H 0.04 0.22 -0.19 -0.55 8.47 7.99 1ssuA4 GLN 20 HA 0.06 0.21 0.69 -0.75 4.36 4.57 1ssuA4 GLN 20 HB2 0.08 -0.00 -0.08 -0.04 2.15 2.11 1ssuA4 GLN 20 HB3 0.19 -0.11 0.05 -0.04 2.02 2.11 1ssuA4 GLN 20 HG2 0.15 -0.02 -0.18 -0.04 2.40 2.31 1ssuA4 GLN 20 HG3 0.03 -0.07 -0.21 -0.04 2.39 2.10 1ssuA4 GLN 20 HE21 -0.18 0.25 -0.06 -0.04 6.97 6.94 1ssuA4 GLN 20 HE22 -0.08 0.65 -0.27 -0.04 7.69 7.94 1ssuA4 CYS 21 H 0.07 0.36 -0.50 -0.55 8.50 7.88 1ssuA4 CYS 21 HA 0.19 0.03 0.48 -0.75 4.58 4.53 1ssuA4 CYS 21 HB2 0.06 0.14 -0.06 -0.04 2.97 3.06 1ssuA4 CYS 21 HB3 0.07 0.00 0.01 -0.04 2.97 3.01 1ssuA4 ASP 22 H 0.19 0.64 -0.52 -0.55 8.40 8.17 1ssuA4 ASP 22 HA 0.14 0.15 0.73 -0.75 4.63 4.91 1ssuA4 ASP 22 HB2 0.12 0.12 -0.49 -0.04 2.71 2.42 1ssuA4 ASP 22 HB3 0.19 -0.03 -0.25 -0.04 2.70 2.58 1ssuA4 GLU 23 H 0.12 0.18 0.15 -0.55 8.60 8.50 1ssuA4 GLU 23 HA 0.14 0.14 0.29 -0.75 4.29 4.11 1ssuA4 GLU 23 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 1ssuA4 GLU 23 HB3 0.05 0.09 0.07 -0.04 1.99 2.16 1ssuA4 GLU 23 HG2 0.07 0.07 0.11 -0.04 2.34 2.55 1ssuA4 GLU 23 HG3 0.07 -0.08 0.17 -0.04 2.34 2.46 1ssuA4 LEU 24 H 0.07 0.02 -0.20 -0.55 8.37 7.71 1ssuA4 LEU 24 HA -0.04 0.17 0.46 -0.75 4.35 4.19 1ssuA4 LEU 24 HB2 -0.34 -0.06 -0.01 -0.04 1.64 1.18 1ssuA4 LEU 24 HB3 -0.32 0.06 0.08 -0.04 1.64 1.42 1ssuA4 LEU 24 HG -0.03 -0.09 -0.01 -0.04 1.64 1.48 1ssuA4 LEU 24 HD13 -0.13 0.02 -0.01 -0.04 0.93 0.77 1ssuA4 LEU 24 HD23 -0.10 0.04 -0.04 -0.04 0.89 0.74 1ssuA4 CYS 25 H 0.03 0.41 -0.28 -0.55 8.50 8.11 1ssuA4 CYS 25 HA 0.15 0.03 0.20 -0.75 4.58 4.21 1ssuA4 CYS 25 HB2 -0.00 -0.11 0.10 -0.04 2.97 2.91 1ssuA4 CYS 25 HB3 0.03 0.16 0.21 -0.04 2.97 3.34 1ssuA4 SER 26 H -0.10 0.24 -0.14 -0.55 8.46 7.91 1ssuA4 SER 26 HA -0.07 0.05 0.36 -0.75 4.49 4.07 1ssuA4 SER 26 HB2 -0.03 0.05 0.05 -0.04 3.95 3.98 1ssuA4 SER 26 HB3 -0.04 0.06 0.06 -0.04 3.93 3.98 1ssuA4 TYR 27 H 0.08 0.22 -0.30 -0.55 8.29 7.74 1ssuA4 TYR 27 HA -0.16 0.10 0.47 -0.75 4.56 4.21 1ssuA4 TYR 27 HB2 -0.17 -0.03 0.09 -0.04 3.06 2.92 1ssuA4 TYR 27 HB3 -0.20 0.17 0.14 -0.04 2.98 3.05 1ssuA4 TYR 27 HD2 -0.28 0.00 0.04 -0.04 7.15 6.88 1ssuA4 TYR 27 HE2 -0.19 -0.01 0.00 -0.04 6.85 6.61 1ssuA4 TYR 28 H 0.06 0.25 -0.31 -0.55 8.29 7.74 1ssuA4 TYR 28 HA -0.21 0.20 0.79 -0.75 4.56 4.59 1ssuA4 TYR 28 HB2 -0.00 -0.02 0.08 -0.04 3.06 3.07 1ssuA4 TYR 28 HB3 -0.03 0.01 0.08 -0.04 2.98 3.01 1ssuA4 TYR 28 HD2 -0.13 0.07 -0.04 -0.04 7.15 7.01 1ssuA4 TYR 28 HE2 -0.28 -0.01 -0.04 -0.04 6.85 6.47 1ssuA4 GLN 29 H 0.03 0.29 0.12 -0.55 8.47 8.36 1ssuA4 GLN 29 HA -0.01 -0.04 0.31 -0.75 4.36 3.86 1ssuA4 GLN 29 HB2 0.00 0.15 0.12 -0.04 2.15 2.37 1ssuA4 GLN 29 HB3 -0.01 -0.03 0.18 -0.04 2.02 2.12 1ssuA4 GLN 29 HG2 -0.02 -0.03 -0.01 -0.04 2.40 2.30 1ssuA4 GLN 29 HG3 -0.02 0.06 0.05 -0.04 2.39 2.43 1ssuA4 GLN 29 HE21 -0.05 0.51 -0.06 -0.04 6.97 7.33 1ssuA4 GLN 29 HE22 -0.11 0.08 -0.28 -0.04 7.69 7.34 1ssuA4 SER 30 H 0.09 0.05 -0.67 -0.55 8.46 7.39 1ssuA4 SER 30 HA 0.02 0.17 0.35 -0.75 4.49 4.27 1ssuA4 SER 30 HB2 0.05 -0.14 -0.07 -0.04 3.95 3.75 1ssuA4 SER 30 HB3 0.01 0.10 0.05 -0.04 3.93 4.04 1ssuA4 CYS 31 H 0.00 0.03 -0.68 -0.55 8.50 7.30 1ssuA4 CYS 31 HA 0.02 -0.13 0.19 -0.75 4.58 3.91 1ssuA4 CYS 31 HB2 -0.11 -0.02 -0.10 -0.04 2.97 2.69 1ssuA4 CYS 31 HB3 -0.05 0.13 -0.15 -0.04 2.97 2.85 1ssuA4 CYS 32 H 0.09 0.05 -0.04 -0.55 8.50 8.06 1ssuA4 CYS 32 HA 0.05 0.18 0.51 -0.75 4.58 4.57 1ssuA4 CYS 32 HB2 0.08 -0.03 -0.05 -0.04 2.97 2.93 1ssuA4 CYS 32 HB3 0.08 0.06 -0.03 -0.04 2.97 3.03 1ssuA4 THR 33 H 0.04 0.22 0.22 -0.55 8.28 8.21 1ssuA4 THR 33 HA 0.04 0.18 0.22 -0.75 4.39 4.08 1ssuA4 THR 33 HB 0.02 0.03 0.16 -0.04 4.32 4.49 1ssuA4 THR 33 HG23 0.02 0.04 0.13 -0.04 1.22 1.36 1ssuA4 ASP 34 H 0.07 -0.02 -0.55 -0.55 8.40 7.35 1ssuA4 ASP 34 HA 0.06 0.24 0.66 -0.75 4.63 4.84 1ssuA4 ASP 34 HB2 0.03 0.12 -0.17 -0.04 2.71 2.64 1ssuA4 ASP 34 HB3 0.03 -0.06 0.02 -0.04 2.70 2.64 1ssuA4 TYR 35 H 0.17 0.64 -0.05 -0.55 8.29 8.50 1ssuA4 TYR 35 HA 0.02 -0.12 0.36 -0.75 4.56 4.07 1ssuA4 TYR 35 HB2 0.03 0.05 0.11 -0.04 3.06 3.21 1ssuA4 TYR 35 HB3 0.02 0.07 0.07 -0.04 2.98 3.10 1ssuA4 TYR 35 HD2 0.03 -0.03 -0.10 -0.04 7.15 7.00 1ssuA4 TYR 35 HE2 0.03 0.04 -0.15 -0.04 6.85 6.72 1ssuA4 THR 36 H 0.18 0.17 -0.25 -0.55 8.28 7.83 1ssuA4 THR 36 HA -0.06 0.07 0.30 -0.75 4.39 3.95 1ssuA4 THR 36 HB 0.04 0.07 0.07 -0.04 4.32 4.46 1ssuA4 THR 36 HG23 0.17 0.01 0.01 -0.04 1.22 1.37 1ssuA4 ALA 37 H -0.01 0.33 -0.25 -0.55 8.40 7.92 1ssuA4 ALA 37 HA -0.04 0.20 0.77 -0.75 4.34 4.52 1ssuA4 ALA 37 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1ssuA4 GLU 38 H -0.03 0.40 0.08 -0.55 8.60 8.50 1ssuA4 GLU 38 HA -0.03 0.16 0.59 -0.75 4.29 4.26 1ssuA4 GLU 38 HB2 0.01 -0.05 -0.20 -0.04 2.09 1.81 1ssuA4 GLU 38 HB3 0.00 -0.12 -0.09 -0.04 1.99 1.74 1ssuA4 GLU 38 HG2 0.00 0.08 -0.08 -0.04 2.34 2.31 1ssuA4 GLU 38 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.25 1ssuA4 CYS 39 H -0.17 0.32 0.19 -0.55 8.50 8.29 1ssuA4 CYS 39 HA -0.08 0.19 0.73 -0.75 4.58 4.66 1ssuA4 CYS 39 HB2 0.03 0.02 -0.03 -0.04 2.97 2.94 1ssuA4 CYS 39 HB3 0.04 0.00 0.06 -0.04 2.97 3.03 1ssuA4 LYS 40 H -0.48 0.37 0.05 -0.55 8.42 7.81 1ssuA4 LYS 40 HA -0.73 -0.04 0.27 -0.75 4.32 3.07 1ssuA4 LYS 40 HB2 -0.34 -0.08 0.03 -0.04 1.87 1.44 1ssuA4 LYS 40 HB3 -0.19 0.01 -0.05 -0.04 1.79 1.52 1ssuA4 LYS 40 HG2 -0.10 0.13 -0.26 -0.04 1.46 1.19 1ssuA4 LYS 40 HG3 -0.10 -0.05 -0.04 -0.04 1.46 1.23 1ssuA4 LYS 40 HD2 -0.06 0.04 -0.00 -0.04 1.69 1.62 1ssuA4 LYS 40 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.54 1ssuA4 LYS 40 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 1ssuA4 LYS 40 HE3 -0.04 -0.08 0.11 -0.04 2.99 2.94 1ssuA4 PRO 41 HA -0.04 0.10 0.50 -0.51 4.44 4.48 1ssuA4 PRO 41 HB2 0.01 0.08 0.08 -0.04 2.28 2.41 1ssuA4 PRO 41 HB3 0.02 -0.02 0.13 -0.04 2.02 2.10 1ssuA4 PRO 41 HG2 0.05 0.08 0.00 -0.04 2.03 2.13 1ssuA4 PRO 41 HG3 0.11 -0.11 0.03 -0.04 2.03 2.02 1ssuA4 PRO 41 HD2 -0.05 0.05 0.14 -0.04 3.68 3.79 1ssuA4 PRO 41 HD3 -0.08 0.14 0.10 -0.04 3.65 3.77 1ssuA4 GLN 42 H -0.02 0.06 0.12 -0.55 8.47 8.09 1ssuA4 GLN 42 HA -0.02 0.09 0.41 -0.75 4.36 4.08 1ssuA4 GLN 42 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 1ssuA4 GLN 42 HB3 -0.02 -0.00 -0.02 -0.04 2.02 1.93 1ssuA4 GLN 42 HG2 -0.02 0.05 0.02 -0.04 2.40 2.41 1ssuA4 GLN 42 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.38 1ssuA4 GLN 42 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1ssuA4 GLN 42 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1ssuA4 VAL 43 H -0.02 0.23 0.16 -0.55 8.24 8.06 1ssuA4 VAL 43 HA -0.01 0.06 0.69 -0.75 4.13 4.12 1ssuA4 VAL 43 HB -0.00 -0.01 0.01 -0.04 2.12 2.08 1ssuA4 VAL 43 HG13 0.00 0.04 -0.05 -0.04 0.97 0.92 1ssuA4 VAL 43 HG23 0.01 0.05 -0.23 -0.04 0.95 0.74 1ssuA4 THR 44 H -0.01 0.14 0.10 -0.55 8.28 7.96 1ssuA4 THR 44 HA -0.02 0.11 0.62 -0.75 4.39 4.34 1ssuA4 THR 44 HB -0.02 0.06 0.02 -0.04 4.32 4.33 1ssuA4 THR 44 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 1ssuA4 ARG 45 H -0.01 0.12 0.11 -0.55 8.46 8.13 1ssuA4 ARG 45 HA -0.00 0.15 0.56 -0.75 4.34 4.30 1ssuA4 ARG 45 HB2 0.00 0.03 0.13 -0.04 1.90 2.02 1ssuA4 ARG 45 HB3 0.00 0.01 0.08 -0.04 1.80 1.84 1ssuA4 ARG 45 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.58 1ssuA4 ARG 45 HG3 0.01 0.02 0.11 -0.04 1.67 1.76 1ssuA4 ARG 45 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 1ssuA4 ARG 45 HD3 0.01 -0.02 0.06 -0.04 3.22 3.23 1ssuA4 GLY 46 H -0.01 -0.03 -0.27 -0.55 8.43 7.58 1ssuA4 GLY 46 HA2 -0.00 0.02 0.24 -0.51 4.01 3.76 1ssuA4 GLY 46 HA3 0.00 0.22 0.67 -0.51 4.01 4.39 1ssuA4 ASP 47 H 0.00 0.16 -0.21 -0.55 8.40 7.81 1ssuA4 ASP 47 HA 0.01 0.11 0.53 -0.75 4.63 4.51 1ssuA4 ASP 47 HB2 0.01 0.11 -0.11 -0.04 2.71 2.68 1ssuA4 ASP 47 HB3 0.02 -0.01 -0.00 -0.04 2.70 2.66 1ssuA4 VAL 48 H 0.00 0.34 0.09 -0.55 8.24 8.13 1ssuA4 VAL 48 HA 0.06 0.10 0.50 -0.75 4.13 4.04 1ssuA4 VAL 48 HB -0.02 0.04 -0.08 -0.04 2.12 2.01 1ssuA4 VAL 48 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.63 1ssuA4 VAL 48 HG23 -0.16 -0.01 0.10 -0.04 0.95 0.84 1ssuA4 PHE 49 H 0.24 0.16 0.13 -0.55 8.34 8.32 1ssuA4 PHE 49 HA -0.00 0.09 0.35 -0.75 4.62 4.31 1ssuA4 PHE 49 HB2 -0.00 0.04 0.11 -0.04 3.15 3.25 1ssuA4 PHE 49 HB3 -0.00 -0.00 0.12 -0.04 3.06 3.13 1ssuA4 PHE 49 HD2 -0.00 -0.01 -0.03 -0.04 7.28 7.20 1ssuA4 PHE 49 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.34 1ssuA4 PHE 49 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1ssuA4 THR 50 H -0.68 0.13 -0.16 -0.55 8.28 7.02 1ssuA4 THR 50 HA -0.13 0.13 0.34 -0.75 4.39 3.97 1ssuA4 THR 50 HB -0.09 0.14 -0.08 -0.04 4.32 4.24 1ssuA4 THR 50 HG23 -0.50 -0.02 -0.14 -0.04 1.22 0.53 1ssuA4 MET 51 H -0.11 0.27 0.00 -0.55 8.47 8.10 1ssuA4 MET 51 HA -0.12 0.14 0.21 -0.75 4.52 4.00 1ssuA4 MET 51 HB2 -0.10 0.09 -0.10 -0.04 2.15 1.99 1ssuA4 MET 51 HB3 -0.07 0.01 -0.08 -0.04 2.03 1.85 1ssuA4 MET 51 HG2 -0.04 0.01 -0.01 -0.04 2.63 2.55 1ssuA4 MET 51 HG3 -0.06 0.03 0.02 -0.04 2.56 2.51 1ssuA4 MET 51 HE3 -0.05 0.03 -0.06 -0.04 2.10 1.98