============================================================================= 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 -1.770 6.053 2.683 -99.200 -91.000 TYR 27 0.840 -8.578 6.847 7.011 -99.200 -91.000 TYR 28 0.840 -5.438 7.982 3.909 -99.200 -91.000 TYR 35 0.840 -3.807 -4.213 0.968 -99.200 -91.000 PHE 49 1.000 14.739 -17.586 -1.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssuA12 ASP 1 HA 0.00 -0.04 0.20 -0.75 4.63 4.04 1ssuA12 ASP 1 HB2 0.00 0.00 0.07 -0.04 2.71 2.74 1ssuA12 ASP 1 HB3 0.00 -0.02 0.15 -0.04 2.70 2.79 1ssuA12 GLN 2 H 0.00 0.24 0.15 -0.55 8.47 8.32 1ssuA12 GLN 2 HA 0.00 0.12 0.43 -0.75 4.36 4.15 1ssuA12 GLN 2 HB2 0.00 -0.09 0.11 -0.04 2.15 2.13 1ssuA12 GLN 2 HB3 0.00 0.15 0.02 -0.04 2.02 2.16 1ssuA12 GLN 2 HG2 0.00 0.00 -0.11 -0.04 2.40 2.26 1ssuA12 GLN 2 HG3 0.00 -0.02 -0.21 -0.04 2.39 2.12 1ssuA12 GLN 2 HE21 0.00 0.00 -0.06 -0.04 6.97 6.88 1ssuA12 GLN 2 HE22 0.00 -0.01 -0.11 -0.04 7.69 7.53 1ssuA12 GLU 3 H 0.00 0.22 0.14 -0.55 8.60 8.42 1ssuA12 GLU 3 HA 0.00 0.15 0.74 -0.75 4.29 4.43 1ssuA12 GLU 3 HB2 0.00 0.10 -0.11 -0.04 2.09 2.04 1ssuA12 GLU 3 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 1ssuA12 GLU 3 HG2 -0.00 0.03 -0.07 -0.04 2.34 2.26 1ssuA12 GLU 3 HG3 0.01 -0.09 -0.24 -0.04 2.34 1.97 1ssuA12 SER 4 H 0.01 0.34 0.14 -0.55 8.46 8.40 1ssuA12 SER 4 HA 0.01 0.03 0.67 -0.75 4.49 4.46 1ssuA12 SER 4 HB2 0.00 0.08 -0.06 -0.04 3.95 3.94 1ssuA12 SER 4 HB3 0.00 -0.05 0.03 -0.04 3.93 3.87 1ssuA12 CYS 5 H 0.01 0.15 0.07 -0.55 8.50 8.18 1ssuA12 CYS 5 HA 0.01 0.09 0.31 -0.75 4.58 4.25 1ssuA12 CYS 5 HB2 0.04 -0.10 0.07 -0.04 2.97 2.94 1ssuA12 CYS 5 HB3 0.00 0.31 0.13 -0.04 2.97 3.37 1ssuA12 LYS 6 H 0.00 0.05 -0.28 -0.55 8.42 7.64 1ssuA12 LYS 6 HA -0.01 -0.01 0.29 -0.75 4.32 3.84 1ssuA12 LYS 6 HB2 -0.00 -0.00 0.14 -0.04 1.87 1.97 1ssuA12 LYS 6 HB3 -0.00 0.06 0.06 -0.04 1.79 1.86 1ssuA12 LYS 6 HG2 -0.01 0.06 0.04 -0.04 1.46 1.51 1ssuA12 LYS 6 HG3 -0.01 -0.07 0.10 -0.04 1.46 1.44 1ssuA12 LYS 6 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 1ssuA12 LYS 6 HD3 -0.01 0.04 0.04 -0.04 1.68 1.71 1ssuA12 LYS 6 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1ssuA12 LYS 6 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1ssuA12 GLY 7 H -0.01 0.08 0.38 -0.55 8.43 8.33 1ssuA12 GLY 7 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 1ssuA12 GLY 7 HA3 -0.00 0.15 0.66 -0.51 4.01 4.31 1ssuA12 ARG 8 H 0.00 0.47 0.37 -0.55 8.46 8.74 1ssuA12 ARG 8 HA 0.00 0.19 0.84 -0.75 4.34 4.62 1ssuA12 ARG 8 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 1ssuA12 ARG 8 HB3 0.01 -0.04 0.04 -0.04 1.80 1.76 1ssuA12 ARG 8 HG2 -0.00 0.12 -0.24 -0.04 1.67 1.51 1ssuA12 ARG 8 HG3 0.00 0.01 -0.32 -0.04 1.67 1.32 1ssuA12 ARG 8 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1ssuA12 ARG 8 HD3 -0.00 0.03 -0.07 -0.04 3.22 3.13 1ssuA12 CYS 9 H 0.01 0.13 0.27 -0.55 8.50 8.35 1ssuA12 CYS 9 HA 0.05 0.06 0.46 -0.75 4.58 4.39 1ssuA12 CYS 9 HB2 -0.01 -0.01 -0.04 -0.04 2.97 2.88 1ssuA12 CYS 9 HB3 0.00 0.18 0.03 -0.04 2.97 3.15 1ssuA12 THR 10 H 0.08 0.49 0.40 -0.55 8.28 8.70 1ssuA12 THR 10 HA 0.08 -0.20 0.49 -0.75 4.39 4.01 1ssuA12 THR 10 HB 0.02 0.18 0.23 -0.04 4.32 4.72 1ssuA12 THR 10 HG23 0.05 -0.03 0.15 -0.04 1.22 1.35 1ssuA12 GLU 11 H 0.05 0.16 -0.13 -0.55 8.60 8.13 1ssuA12 GLU 11 HA 0.02 0.13 0.45 -0.75 4.29 4.13 1ssuA12 GLU 11 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1ssuA12 GLU 11 HB3 0.01 0.25 0.13 -0.04 1.99 2.34 1ssuA12 GLU 11 HG2 0.04 -0.06 -0.04 -0.04 2.34 2.23 1ssuA12 GLU 11 HG3 0.02 0.08 -0.20 -0.04 2.34 2.20 1ssuA12 GLY 12 H 0.07 -0.13 -0.48 -0.55 8.43 7.35 1ssuA12 GLY 12 HA2 0.09 -0.13 0.33 -0.51 4.01 3.79 1ssuA12 GLY 12 HA3 0.06 0.25 0.66 -0.51 4.01 4.47 1ssuA12 PHE 13 H 0.21 0.04 0.07 -0.55 8.34 8.11 1ssuA12 PHE 13 HA -0.02 -0.01 0.23 -0.75 4.62 4.06 1ssuA12 PHE 13 HB2 0.01 -0.18 -0.01 -0.04 3.15 2.93 1ssuA12 PHE 13 HB3 0.01 0.08 0.07 -0.04 3.06 3.17 1ssuA12 PHE 13 HD2 -0.06 0.01 -0.17 -0.04 7.28 7.01 1ssuA12 PHE 13 HE2 -0.43 0.02 -0.09 -0.04 7.38 6.84 1ssuA12 PHE 13 HZ -1.47 0.10 -0.06 -0.04 7.32 5.84 1ssuA12 ASN 14 H -0.69 0.16 0.05 -0.55 8.53 7.50 1ssuA12 ASN 14 HA -0.36 0.08 0.48 -0.75 4.76 4.20 1ssuA12 ASN 14 HB2 -0.12 0.20 -0.07 -0.04 2.88 2.85 1ssuA12 ASN 14 HB3 -0.19 0.01 0.09 -0.04 2.79 2.66 1ssuA12 ASN 14 HD21 -0.07 0.08 -0.01 -0.04 7.03 6.98 1ssuA12 ASN 14 HD22 -0.07 0.02 -0.01 -0.04 7.74 7.64 1ssuA12 VAL 15 H -0.57 0.21 0.06 -0.55 8.24 7.40 1ssuA12 VAL 15 HA -0.62 0.09 0.29 -0.75 4.13 3.14 1ssuA12 VAL 15 HB -0.47 -0.07 0.07 -0.04 2.12 1.61 1ssuA12 VAL 15 HG13 -0.09 0.02 -0.06 -0.04 0.97 0.80 1ssuA12 VAL 15 HG23 -0.16 0.02 0.03 -0.04 0.95 0.80 1ssuA12 ASP 16 H -0.22 -0.03 -0.37 -0.55 8.40 7.24 1ssuA12 ASP 16 HA -0.09 0.15 0.55 -0.75 4.63 4.48 1ssuA12 ASP 16 HB2 -0.08 -0.04 0.03 -0.04 2.71 2.59 1ssuA12 ASP 16 HB3 -0.09 -0.03 -0.03 -0.04 2.70 2.51 1ssuA12 LYS 17 H -0.19 0.15 -0.26 -0.55 8.42 7.57 1ssuA12 LYS 17 HA -0.08 0.06 0.38 -0.75 4.32 3.94 1ssuA12 LYS 17 HB2 -0.15 0.20 0.10 -0.04 1.87 1.97 1ssuA12 LYS 17 HB3 -0.08 -0.12 0.15 -0.04 1.79 1.70 1ssuA12 LYS 17 HG2 -0.14 -0.10 0.02 -0.04 1.46 1.20 1ssuA12 LYS 17 HG3 -0.10 0.03 0.05 -0.04 1.46 1.39 1ssuA12 LYS 17 HD2 -0.06 0.00 0.02 -0.04 1.69 1.61 1ssuA12 LYS 17 HD3 -0.07 0.01 -0.10 -0.04 1.68 1.48 1ssuA12 LYS 17 HE2 -0.07 -0.05 -0.04 -0.04 2.99 2.79 1ssuA12 LYS 17 HE3 -0.06 0.04 -0.02 -0.04 2.99 2.91 1ssuA12 LYS 18 H -0.05 0.10 0.14 -0.55 8.42 8.05 1ssuA12 LYS 18 HA -0.04 0.18 0.39 -0.75 4.32 4.09 1ssuA12 LYS 18 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.88 1ssuA12 LYS 18 HB3 -0.02 -0.00 0.04 -0.04 1.79 1.77 1ssuA12 LYS 18 HG2 -0.02 0.00 0.03 -0.04 1.46 1.43 1ssuA12 LYS 18 HG3 -0.02 0.05 0.03 -0.04 1.46 1.48 1ssuA12 LYS 18 HD2 -0.04 0.02 -0.11 -0.04 1.69 1.52 1ssuA12 LYS 18 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.61 1ssuA12 LYS 18 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1ssuA12 LYS 18 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.93 1ssuA12 CYS 19 H -0.05 0.16 -0.18 -0.55 8.50 7.88 1ssuA12 CYS 19 HA -0.02 0.22 0.36 -0.75 4.58 4.40 1ssuA12 CYS 19 HB2 0.03 -0.14 0.01 -0.04 2.97 2.82 1ssuA12 CYS 19 HB3 0.01 0.12 -0.13 -0.04 2.97 2.92 1ssuA12 GLN 20 H -0.00 0.21 -0.13 -0.55 8.47 8.00 1ssuA12 GLN 20 HA -0.11 0.21 0.73 -0.75 4.36 4.44 1ssuA12 GLN 20 HB2 0.04 0.02 -0.15 -0.04 2.15 2.03 1ssuA12 GLN 20 HB3 0.22 -0.12 0.09 -0.04 2.02 2.17 1ssuA12 GLN 20 HG2 -0.15 -0.01 -0.15 -0.04 2.40 2.05 1ssuA12 GLN 20 HG3 -0.70 -0.05 -0.24 -0.04 2.39 1.36 1ssuA12 GLN 20 HE21 -0.33 0.30 -0.03 -0.04 6.97 6.87 1ssuA12 GLN 20 HE22 -0.16 0.64 -0.35 -0.04 7.69 7.78 1ssuA12 CYS 21 H 0.03 0.36 -0.51 -0.55 8.50 7.83 1ssuA12 CYS 21 HA 0.20 0.03 0.35 -0.75 4.58 4.42 1ssuA12 CYS 21 HB2 0.05 0.12 -0.00 -0.04 2.97 3.10 1ssuA12 CYS 21 HB3 0.08 -0.00 0.17 -0.04 2.97 3.17 1ssuA12 ASP 22 H 0.16 0.74 -0.15 -0.55 8.40 8.60 1ssuA12 ASP 22 HA 0.18 0.13 0.76 -0.75 4.63 4.94 1ssuA12 ASP 22 HB2 0.12 0.13 -0.50 -0.04 2.71 2.42 1ssuA12 ASP 22 HB3 0.24 -0.03 -0.24 -0.04 2.70 2.62 1ssuA12 GLU 23 H 0.12 0.19 0.16 -0.55 8.60 8.53 1ssuA12 GLU 23 HA 0.13 0.12 0.27 -0.75 4.29 4.06 1ssuA12 GLU 23 HB2 0.05 -0.01 0.11 -0.04 2.09 2.19 1ssuA12 GLU 23 HB3 0.05 0.09 0.08 -0.04 1.99 2.18 1ssuA12 GLU 23 HG2 0.11 0.05 0.11 -0.04 2.34 2.57 1ssuA12 GLU 23 HG3 0.09 -0.08 0.17 -0.04 2.34 2.48 1ssuA12 LEU 24 H 0.02 0.03 -0.20 -0.55 8.37 7.67 1ssuA12 LEU 24 HA -0.05 0.17 0.49 -0.75 4.35 4.20 1ssuA12 LEU 24 HB2 -0.69 -0.04 0.02 -0.04 1.64 0.88 1ssuA12 LEU 24 HB3 -0.26 0.04 0.10 -0.04 1.64 1.48 1ssuA12 LEU 24 HG -0.04 -0.09 0.03 -0.04 1.64 1.51 1ssuA12 LEU 24 HD13 -0.06 0.02 0.01 -0.04 0.93 0.86 1ssuA12 LEU 24 HD23 -0.06 0.03 -0.03 -0.04 0.89 0.79 1ssuA12 CYS 25 H -0.03 0.48 -0.14 -0.55 8.50 8.26 1ssuA12 CYS 25 HA 0.15 -0.00 0.30 -0.75 4.58 4.27 1ssuA12 CYS 25 HB2 0.03 -0.15 0.14 -0.04 2.97 2.95 1ssuA12 CYS 25 HB3 0.10 0.16 0.25 -0.04 2.97 3.44 1ssuA12 SER 26 H -0.13 0.25 -0.32 -0.55 8.46 7.72 1ssuA12 SER 26 HA -0.07 0.07 0.42 -0.75 4.49 4.16 1ssuA12 SER 26 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 1ssuA12 SER 26 HB3 -0.11 -0.04 0.07 -0.04 3.93 3.81 1ssuA12 TYR 27 H 0.06 0.30 -0.30 -0.55 8.29 7.79 1ssuA12 TYR 27 HA -0.10 0.17 0.77 -0.75 4.56 4.65 1ssuA12 TYR 27 HB2 -0.14 0.00 0.08 -0.04 3.06 2.96 1ssuA12 TYR 27 HB3 -0.18 0.08 0.19 -0.04 2.98 3.03 1ssuA12 TYR 27 HD2 -0.39 -0.00 0.04 -0.04 7.15 6.76 1ssuA12 TYR 27 HE2 -0.71 -0.01 -0.03 -0.04 6.85 6.06 1ssuA12 TYR 28 H -0.01 0.18 0.07 -0.55 8.29 7.97 1ssuA12 TYR 28 HA -0.51 0.13 0.39 -0.75 4.56 3.82 1ssuA12 TYR 28 HB2 -0.01 -0.10 0.11 -0.04 3.06 3.02 1ssuA12 TYR 28 HB3 0.01 0.04 0.07 -0.04 2.98 3.06 1ssuA12 TYR 28 HD2 -0.28 0.07 -0.02 -0.04 7.15 6.88 1ssuA12 TYR 28 HE2 -0.16 -0.00 -0.02 -0.04 6.85 6.62 1ssuA12 GLN 29 H -0.02 0.31 -0.24 -0.55 8.47 7.98 1ssuA12 GLN 29 HA -0.01 0.01 0.26 -0.75 4.36 3.85 1ssuA12 GLN 29 HB2 -0.02 0.12 0.13 -0.04 2.15 2.33 1ssuA12 GLN 29 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.08 1ssuA12 GLN 29 HG2 -0.09 0.10 -0.39 -0.04 2.40 1.97 1ssuA12 GLN 29 HG3 -0.04 -0.03 -0.06 -0.04 2.39 2.22 1ssuA12 GLN 29 HE21 -0.10 0.35 -0.14 -0.04 6.97 7.04 1ssuA12 GLN 29 HE22 -0.03 0.36 0.02 -0.04 7.69 8.00 1ssuA12 SER 30 H 0.08 0.02 -0.34 -0.55 8.46 7.67 1ssuA12 SER 30 HA 0.02 0.21 0.44 -0.75 4.49 4.40 1ssuA12 SER 30 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 1ssuA12 SER 30 HB3 0.05 0.13 -0.06 -0.04 3.93 4.01 1ssuA12 CYS 31 H 0.01 0.06 -0.19 -0.55 8.50 7.84 1ssuA12 CYS 31 HA 0.02 -0.14 0.20 -0.75 4.58 3.90 1ssuA12 CYS 31 HB2 -0.09 0.02 -0.04 -0.04 2.97 2.82 1ssuA12 CYS 31 HB3 0.01 0.16 -0.13 -0.04 2.97 2.96 1ssuA12 CYS 32 H 0.09 -0.01 0.02 -0.55 8.50 8.05 1ssuA12 CYS 32 HA 0.04 0.20 0.51 -0.75 4.58 4.58 1ssuA12 CYS 32 HB2 0.07 -0.01 -0.03 -0.04 2.97 2.96 1ssuA12 CYS 32 HB3 0.06 0.06 0.05 -0.04 2.97 3.10 1ssuA12 THR 33 H 0.04 0.21 0.16 -0.55 8.28 8.14 1ssuA12 THR 33 HA 0.03 0.17 0.20 -0.75 4.39 4.05 1ssuA12 THR 33 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 1ssuA12 THR 33 HG23 0.02 0.02 0.05 -0.04 1.22 1.26 1ssuA12 ASP 34 H 0.06 -0.00 -0.45 -0.55 8.40 7.46 1ssuA12 ASP 34 HA 0.05 0.26 0.74 -0.75 4.63 4.92 1ssuA12 ASP 34 HB2 0.02 -0.03 -0.01 -0.04 2.71 2.66 1ssuA12 ASP 34 HB3 0.02 -0.04 0.12 -0.04 2.70 2.76 1ssuA12 TYR 35 H 0.17 0.59 -0.15 -0.55 8.29 8.35 1ssuA12 TYR 35 HA 0.02 -0.08 0.30 -0.75 4.56 4.05 1ssuA12 TYR 35 HB2 0.03 0.03 0.05 -0.04 3.06 3.13 1ssuA12 TYR 35 HB3 0.03 0.06 0.04 -0.04 2.98 3.06 1ssuA12 TYR 35 HD2 0.03 -0.04 -0.11 -0.04 7.15 6.99 1ssuA12 TYR 35 HE2 0.04 0.00 -0.18 -0.04 6.85 6.67 1ssuA12 THR 36 H 0.17 0.18 -0.18 -0.55 8.28 7.91 1ssuA12 THR 36 HA -0.12 0.07 0.20 -0.75 4.39 3.78 1ssuA12 THR 36 HB 0.05 0.06 -0.02 -0.04 4.32 4.36 1ssuA12 THR 36 HG23 0.05 0.02 0.06 -0.04 1.22 1.31 1ssuA12 ALA 37 H -0.03 0.33 -0.38 -0.55 8.40 7.77 1ssuA12 ALA 37 HA -0.04 0.19 0.84 -0.75 4.34 4.58 1ssuA12 ALA 37 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1ssuA12 GLU 38 H -0.04 0.49 0.15 -0.55 8.60 8.65 1ssuA12 GLU 38 HA -0.03 0.23 0.72 -0.75 4.29 4.46 1ssuA12 GLU 38 HB2 -0.00 -0.08 -0.07 -0.04 2.09 1.90 1ssuA12 GLU 38 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.91 1ssuA12 GLU 38 HG2 -0.00 -0.01 -0.16 -0.04 2.34 2.12 1ssuA12 GLU 38 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.26 1ssuA12 CYS 39 H -0.15 0.41 0.17 -0.55 8.50 8.39 1ssuA12 CYS 39 HA -0.06 0.14 0.78 -0.75 4.58 4.68 1ssuA12 CYS 39 HB2 -0.03 0.03 0.02 -0.04 2.97 2.94 1ssuA12 CYS 39 HB3 0.07 -0.03 0.14 -0.04 2.97 3.10 1ssuA12 LYS 40 H -0.27 0.07 -0.09 -0.55 8.42 7.57 1ssuA12 LYS 40 HA -0.63 -0.01 0.20 -0.75 4.32 3.13 1ssuA12 LYS 40 HB2 -0.28 -0.01 -0.06 -0.04 1.87 1.49 1ssuA12 LYS 40 HB3 -0.15 -0.00 -0.10 -0.04 1.79 1.50 1ssuA12 LYS 40 HG2 -0.09 0.14 -0.25 -0.04 1.46 1.21 1ssuA12 LYS 40 HG3 -0.15 -0.06 -0.04 -0.04 1.46 1.16 1ssuA12 LYS 40 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.56 1ssuA12 LYS 40 HD3 -0.07 -0.00 0.04 -0.04 1.68 1.61 1ssuA12 LYS 40 HE2 -0.07 -0.03 -0.06 -0.04 2.99 2.79 1ssuA12 LYS 40 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.81 1ssuA12 PRO 41 HA -0.02 0.02 0.39 -0.51 4.44 4.31 1ssuA12 PRO 41 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 1ssuA12 PRO 41 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1ssuA12 PRO 41 HG2 0.10 -0.01 0.07 -0.04 2.03 2.15 1ssuA12 PRO 41 HG3 0.07 -0.02 0.10 -0.04 2.03 2.13 1ssuA12 PRO 41 HD2 -0.09 0.07 0.15 -0.04 3.68 3.76 1ssuA12 PRO 41 HD3 -0.14 0.20 0.17 -0.04 3.65 3.84 1ssuA12 GLN 42 H -0.02 0.09 0.12 -0.55 8.47 8.10 1ssuA12 GLN 42 HA -0.03 0.07 0.23 -0.75 4.36 3.87 1ssuA12 GLN 42 HB2 -0.02 -0.04 0.03 -0.04 2.15 2.08 1ssuA12 GLN 42 HB3 -0.02 -0.00 -0.17 -0.04 2.02 1.78 1ssuA12 GLN 42 HG2 -0.03 0.06 -0.04 -0.04 2.40 2.34 1ssuA12 GLN 42 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 1ssuA12 GLN 42 HE21 -0.03 -0.08 0.02 -0.04 6.97 6.84 1ssuA12 GLN 42 HE22 -0.04 0.59 0.09 -0.04 7.69 8.29 1ssuA12 VAL 43 H -0.02 0.15 0.09 -0.55 8.24 7.91 1ssuA12 VAL 43 HA -0.01 0.06 0.65 -0.75 4.13 4.09 1ssuA12 VAL 43 HB -0.01 -0.03 0.18 -0.04 2.12 2.22 1ssuA12 VAL 43 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.93 1ssuA12 VAL 43 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1ssuA12 THR 44 H -0.01 0.23 0.14 -0.55 8.28 8.10 1ssuA12 THR 44 HA -0.01 -0.02 0.34 -0.75 4.39 3.95 1ssuA12 THR 44 HB -0.01 0.12 0.09 -0.04 4.32 4.48 1ssuA12 THR 44 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13 1ssuA12 ARG 45 H -0.00 -0.12 0.20 -0.55 8.46 7.99 1ssuA12 ARG 45 HA 0.00 0.24 0.68 -0.75 4.34 4.50 1ssuA12 ARG 45 HB2 0.00 0.17 -0.15 -0.04 1.90 1.88 1ssuA12 ARG 45 HB3 0.01 -0.12 -0.01 -0.04 1.80 1.63 1ssuA12 ARG 45 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 1ssuA12 ARG 45 HG3 0.01 -0.07 -0.08 -0.04 1.67 1.49 1ssuA12 ARG 45 HD2 0.00 0.02 0.14 -0.04 3.22 3.34 1ssuA12 ARG 45 HD3 0.00 0.05 0.03 -0.04 3.22 3.26 1ssuA12 GLY 46 H -0.00 -0.09 0.16 -0.55 8.43 7.96 1ssuA12 GLY 46 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 1ssuA12 GLY 46 HA3 0.00 0.16 0.41 -0.51 4.01 4.07 1ssuA12 ASP 47 H 0.01 -0.06 -0.39 -0.55 8.40 7.42 1ssuA12 ASP 47 HA 0.02 0.19 0.67 -0.75 4.63 4.76 1ssuA12 ASP 47 HB2 0.01 0.12 -0.25 -0.04 2.71 2.55 1ssuA12 ASP 47 HB3 0.01 -0.02 -0.06 -0.04 2.70 2.60 1ssuA12 VAL 48 H 0.02 0.12 0.05 -0.55 8.24 7.89 1ssuA12 VAL 48 HA 0.07 0.21 0.77 -0.75 4.13 4.43 1ssuA12 VAL 48 HB 0.05 -0.06 0.06 -0.04 2.12 2.13 1ssuA12 VAL 48 HG13 0.03 0.04 -0.17 -0.04 0.97 0.83 1ssuA12 VAL 48 HG23 0.01 -0.06 -0.06 -0.04 0.95 0.81 1ssuA12 PHE 49 H 0.19 0.21 0.13 -0.55 8.34 8.32 1ssuA12 PHE 49 HA -0.00 0.15 0.46 -0.75 4.62 4.48 1ssuA12 PHE 49 HB2 -0.00 0.03 0.09 -0.04 3.15 3.23 1ssuA12 PHE 49 HB3 -0.00 -0.01 0.08 -0.04 3.06 3.09 1ssuA12 PHE 49 HD2 -0.00 -0.01 -0.06 -0.04 7.28 7.17 1ssuA12 PHE 49 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 1ssuA12 PHE 49 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1ssuA12 THR 50 H 0.08 0.00 -0.19 -0.55 8.28 7.62 1ssuA12 THR 50 HA -0.05 0.14 0.27 -0.75 4.39 3.98 1ssuA12 THR 50 HB 0.00 0.06 0.01 -0.04 4.32 4.35 1ssuA12 THR 50 HG23 0.08 0.00 -0.00 -0.04 1.22 1.26 1ssuA12 MET 51 H -0.06 0.06 -0.53 -0.55 8.47 7.39 1ssuA12 MET 51 HA -0.07 0.23 0.49 -0.75 4.52 4.42 1ssuA12 MET 51 HB2 -0.03 0.08 -0.34 -0.04 2.15 1.82 1ssuA12 MET 51 HB3 -0.02 -0.13 -0.07 -0.04 2.03 1.76 1ssuA12 MET 51 HG2 -0.02 -0.02 -0.11 -0.04 2.63 2.44 1ssuA12 MET 51 HG3 -0.02 -0.03 0.02 -0.04 2.56 2.49 1ssuA12 MET 51 HE3 -0.01 0.03 0.02 -0.04 2.10 2.10