============================================================================= 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 3 1.000 -23.173 -10.712 -24.861 -99.200 -91.000 TYR 33 0.840 8.208 7.652 -5.077 -99.200 -91.000 TYR 84 0.840 -5.694 0.311 4.023 -99.200 -91.000 HIS 96 0.900 -11.113 14.887 -1.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1psyA12 ALA 1 HA -0.04 -0.11 0.16 -0.75 4.34 3.60 1psyA12 ALA 1 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 1psyA12 GLU 2 H -0.04 -0.03 -0.01 -0.55 8.60 7.97 1psyA12 GLU 2 HA 0.07 0.17 0.61 -0.75 4.29 4.39 1psyA12 GLU 2 HB2 0.06 0.07 -0.21 -0.04 2.09 1.97 1psyA12 GLU 2 HB3 0.18 -0.03 0.09 -0.04 1.99 2.18 1psyA12 GLU 2 HG2 0.22 -0.03 -0.03 -0.04 2.34 2.47 1psyA12 GLU 2 HG3 0.10 0.06 0.11 -0.04 2.34 2.56 1psyA12 PHE 3 H -0.17 0.14 0.08 -0.55 8.34 7.84 1psyA12 PHE 3 HA 0.00 0.09 0.66 -0.75 4.62 4.61 1psyA12 PHE 3 HB2 0.00 0.03 0.02 -0.04 3.15 3.16 1psyA12 PHE 3 HB3 0.00 0.12 -0.40 -0.04 3.06 2.73 1psyA12 PHE 3 HD2 0.00 -0.01 -0.18 -0.04 7.28 7.04 1psyA12 PHE 3 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1psyA12 PHE 3 HZ 0.00 0.00 0.00 -0.04 7.32 7.29 1psyA12 MET 4 H 0.04 0.21 0.15 -0.55 8.47 8.32 1psyA12 MET 4 HA -0.18 0.20 1.03 -0.75 4.52 4.81 1psyA12 MET 4 HB2 -0.06 0.03 0.06 -0.04 2.15 2.14 1psyA12 MET 4 HB3 -0.08 -0.03 -0.00 -0.04 2.03 1.87 1psyA12 MET 4 HG2 0.00 -0.04 0.16 -0.04 2.63 2.71 1psyA12 MET 4 HG3 -0.00 0.02 -0.09 -0.04 2.56 2.45 1psyA12 MET 4 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 1psyA12 GLU 5 H -0.01 0.33 0.21 -0.55 8.60 8.58 1psyA12 GLU 5 HA 0.03 0.07 0.42 -0.75 4.29 4.06 1psyA12 GLU 5 HB2 0.15 -0.03 -0.50 -0.04 2.09 1.66 1psyA12 GLU 5 HB3 0.09 -0.01 -0.09 -0.04 1.99 1.93 1psyA12 GLU 5 HG2 0.04 -0.07 0.11 -0.04 2.34 2.38 1psyA12 GLU 5 HG3 0.05 0.17 0.31 -0.04 2.34 2.82 1psyA12 SER 6 H 0.03 0.22 0.10 -0.55 8.46 8.27 1psyA12 SER 6 HA 0.04 0.04 0.40 -0.75 4.49 4.21 1psyA12 SER 6 HB2 0.01 -0.02 -0.00 -0.04 3.95 3.90 1psyA12 SER 6 HB3 0.02 0.23 0.30 -0.04 3.93 4.43 1psyA12 LYS 7 H 0.02 0.27 0.11 -0.55 8.42 8.27 1psyA12 LYS 7 HA 0.01 0.04 0.46 -0.75 4.32 4.09 1psyA12 LYS 7 HB2 0.02 -0.00 -0.36 -0.04 1.87 1.49 1psyA12 LYS 7 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 1psyA12 LYS 7 HG2 0.01 -0.06 0.04 -0.04 1.46 1.40 1psyA12 LYS 7 HG3 0.01 0.09 0.18 -0.04 1.46 1.71 1psyA12 LYS 7 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 1psyA12 LYS 7 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1psyA12 LYS 7 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1psyA12 LYS 7 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1psyA12 GLY 8 H 0.01 0.18 -0.03 -0.55 8.43 8.05 1psyA12 GLY 8 HA2 0.01 0.13 0.61 -0.51 4.01 4.25 1psyA12 GLY 8 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1psyA12 GLU 9 H 0.01 0.27 0.09 -0.55 8.60 8.42 1psyA12 GLU 9 HA 0.01 0.13 0.73 -0.75 4.29 4.41 1psyA12 GLU 9 HB2 0.01 -0.11 -0.15 -0.04 2.09 1.80 1psyA12 GLU 9 HB3 0.01 0.11 -0.03 -0.04 1.99 2.03 1psyA12 GLU 9 HG2 0.01 0.01 0.03 -0.04 2.34 2.34 1psyA12 GLU 9 HG3 0.01 0.00 0.19 -0.04 2.34 2.49 1psyA12 ARG 10 H 0.01 0.10 0.08 -0.55 8.46 8.10 1psyA12 ARG 10 HA 0.01 0.05 0.37 -0.75 4.34 4.01 1psyA12 ARG 10 HB2 0.01 -0.02 0.10 -0.04 1.90 1.94 1psyA12 ARG 10 HB3 0.01 0.10 -0.19 -0.04 1.80 1.67 1psyA12 ARG 10 HG2 0.01 0.08 0.02 -0.04 1.67 1.74 1psyA12 ARG 10 HG3 0.01 -0.14 0.14 -0.04 1.67 1.64 1psyA12 ARG 10 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1psyA12 ARG 10 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1psyA12 GLU 11 H 0.01 0.11 0.14 -0.55 8.60 8.31 1psyA12 GLU 11 HA 0.01 0.06 0.53 -0.75 4.29 4.14 1psyA12 GLU 11 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 1psyA12 GLU 11 HB3 0.01 0.03 0.14 -0.04 1.99 2.12 1psyA12 GLU 11 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 1psyA12 GLU 11 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.26 1psyA12 GLY 12 H 0.01 0.13 0.13 -0.55 8.43 8.15 1psyA12 GLY 12 HA2 0.02 -0.11 0.33 -0.51 4.01 3.74 1psyA12 GLY 12 HA3 0.02 0.17 0.51 -0.51 4.01 4.21 1psyA12 SER 13 H 0.02 0.07 -0.03 -0.55 8.46 7.97 1psyA12 SER 13 HA 0.02 0.27 0.80 -0.75 4.49 4.83 1psyA12 SER 13 HB2 0.01 0.02 -0.02 -0.04 3.95 3.93 1psyA12 SER 13 HB3 0.01 -0.06 0.19 -0.04 3.93 4.03 1psyA12 SER 14 H 0.03 0.30 -0.17 -0.55 8.46 8.07 1psyA12 SER 14 HA 0.02 -0.10 0.58 -0.75 4.49 4.24 1psyA12 SER 14 HB2 0.03 -0.26 0.04 -0.04 3.95 3.72 1psyA12 SER 14 HB3 0.05 0.07 0.04 -0.04 3.93 4.05 1psyA12 SER 15 H 0.00 -0.06 0.12 -0.55 8.46 7.98 1psyA12 SER 15 HA 0.00 0.23 0.35 -0.75 4.49 4.31 1psyA12 SER 15 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.04 1psyA12 SER 15 HB3 -0.01 -0.16 0.13 -0.04 3.93 3.85 1psyA12 GLN 16 H -0.00 0.12 0.12 -0.55 8.47 8.16 1psyA12 GLN 16 HA 0.00 0.14 0.28 -0.75 4.36 4.04 1psyA12 GLN 16 HB2 -0.00 0.00 0.15 -0.04 2.15 2.26 1psyA12 GLN 16 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.97 1psyA12 GLN 16 HG2 -0.00 0.02 -0.04 -0.04 2.40 2.34 1psyA12 GLN 16 HG3 0.00 0.06 0.08 -0.04 2.39 2.48 1psyA12 GLN 16 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1psyA12 GLN 16 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68 1psyA12 GLN 17 H -0.01 -0.09 -0.27 -0.55 8.47 7.55 1psyA12 GLN 17 HA 0.00 0.14 0.25 -0.75 4.36 4.00 1psyA12 GLN 17 HB2 0.00 0.22 -0.40 -0.04 2.15 1.93 1psyA12 GLN 17 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 1psyA12 GLN 17 HG2 0.00 -0.20 0.07 -0.04 2.40 2.24 1psyA12 GLN 17 HG3 0.02 0.12 0.13 -0.04 2.39 2.62 1psyA12 GLN 17 HE21 0.02 0.03 0.04 -0.04 6.97 7.01 1psyA12 GLN 17 HE22 0.01 0.02 0.01 -0.04 7.69 7.70 1psyA12 CYS 18 H -0.02 0.12 -0.10 -0.55 8.50 7.96 1psyA12 CYS 18 HA -0.05 0.15 0.35 -0.75 4.58 4.28 1psyA12 CYS 18 HB2 -0.03 -0.09 0.13 -0.04 2.97 2.95 1psyA12 CYS 18 HB3 -0.05 0.06 -0.03 -0.04 2.97 2.90 1psyA12 ARG 19 H -0.05 0.07 -0.27 -0.55 8.46 7.66 1psyA12 ARG 19 HA -0.44 0.06 0.18 -0.75 4.34 3.39 1psyA12 ARG 19 HB2 0.13 0.12 -0.06 -0.04 1.90 2.05 1psyA12 ARG 19 HB3 0.19 0.06 0.02 -0.04 1.80 2.03 1psyA12 ARG 19 HG2 -0.01 -0.20 -0.29 -0.04 1.67 1.13 1psyA12 ARG 19 HG3 0.08 0.15 -0.04 -0.04 1.67 1.81 1psyA12 ARG 19 HD2 0.04 -0.17 -0.05 -0.04 3.22 3.00 1psyA12 ARG 19 HD3 0.03 0.12 -0.11 -0.04 3.22 3.22 1psyA12 GLN 20 H -0.08 0.18 -0.33 -0.55 8.47 7.69 1psyA12 GLN 20 HA -0.09 0.09 0.32 -0.75 4.36 3.94 1psyA12 GLN 20 HB2 -0.01 -0.00 0.09 -0.04 2.15 2.18 1psyA12 GLN 20 HB3 -0.04 -0.02 0.13 -0.04 2.02 2.05 1psyA12 GLN 20 HG2 -0.02 0.04 -0.16 -0.04 2.40 2.22 1psyA12 GLN 20 HG3 0.01 0.01 -0.00 -0.04 2.39 2.36 1psyA12 GLN 20 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 1psyA12 GLN 20 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1psyA12 GLU 21 H -0.07 0.20 0.04 -0.55 8.60 8.22 1psyA12 GLU 21 HA -0.06 0.09 0.45 -0.75 4.29 4.01 1psyA12 GLU 21 HB2 -0.06 -0.05 0.10 -0.04 2.09 2.05 1psyA12 GLU 21 HB3 -0.05 0.00 0.10 -0.04 1.99 2.00 1psyA12 GLU 21 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 1psyA12 GLU 21 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.29 1psyA12 VAL 22 H -0.21 0.35 -0.91 -0.55 8.24 6.92 1psyA12 VAL 22 HA -0.11 -0.12 0.60 -0.75 4.13 3.74 1psyA12 VAL 22 HB -0.33 0.06 -0.29 -0.04 2.12 1.52 1psyA12 VAL 22 HG13 -0.35 0.01 -0.20 -0.04 0.97 0.38 1psyA12 VAL 22 HG23 -0.09 -0.07 -0.14 -0.04 0.95 0.61 1psyA12 GLN 23 H -0.34 0.53 0.06 -0.55 8.47 8.18 1psyA12 GLN 23 HA -0.04 0.04 0.42 -0.75 4.36 4.02 1psyA12 GLN 23 HB2 0.16 -0.06 0.16 -0.04 2.15 2.38 1psyA12 GLN 23 HB3 -0.35 -0.02 0.12 -0.04 2.02 1.73 1psyA12 GLN 23 HG2 0.00 -0.14 0.10 -0.04 2.40 2.32 1psyA12 GLN 23 HG3 -0.05 0.26 0.08 -0.04 2.39 2.64 1psyA12 GLN 23 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1psyA12 GLN 23 HE22 0.03 -0.03 0.05 -0.04 7.69 7.70 1psyA12 ARG 24 H -0.06 0.23 -0.90 -0.55 8.46 7.18 1psyA12 ARG 24 HA -0.01 0.09 0.54 -0.75 4.34 4.21 1psyA12 ARG 24 HB2 -0.02 -0.04 -0.04 -0.04 1.90 1.76 1psyA12 ARG 24 HB3 -0.02 0.08 -0.10 -0.04 1.80 1.71 1psyA12 ARG 24 HG2 -0.06 -0.05 -0.46 -0.04 1.67 1.05 1psyA12 ARG 24 HG3 -0.04 0.02 -0.02 -0.04 1.67 1.59 1psyA12 ARG 24 HD2 -0.04 -0.06 0.08 -0.04 3.22 3.17 1psyA12 ARG 24 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.10 1psyA12 LYS 25 H -0.04 0.01 0.03 -0.55 8.42 7.87 1psyA12 LYS 25 HA -0.01 0.16 0.94 -0.75 4.32 4.65 1psyA12 LYS 25 HB2 -0.02 0.06 0.06 -0.04 1.87 1.94 1psyA12 LYS 25 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 1psyA12 LYS 25 HG2 -0.04 0.14 0.30 -0.04 1.46 1.82 1psyA12 LYS 25 HG3 -0.03 -0.11 0.03 -0.04 1.46 1.31 1psyA12 LYS 25 HD2 -0.03 -0.05 0.08 -0.04 1.69 1.65 1psyA12 LYS 25 HD3 -0.02 -0.01 0.09 -0.04 1.68 1.70 1psyA12 LYS 25 HE2 -0.04 0.12 0.14 -0.04 2.99 3.17 1psyA12 LYS 25 HE3 -0.03 -0.18 0.06 -0.04 2.99 2.79 1psyA12 ASP 26 H -0.04 0.03 0.22 -0.55 8.40 8.06 1psyA12 ASP 26 HA -0.02 0.06 0.20 -0.75 4.63 4.12 1psyA12 ASP 26 HB2 -0.07 0.12 0.10 -0.04 2.71 2.81 1psyA12 ASP 26 HB3 -0.03 -0.17 0.14 -0.04 2.70 2.60 1psyA12 LEU 27 H -0.00 0.03 0.07 -0.55 8.37 7.93 1psyA12 LEU 27 HA 0.02 -0.06 0.35 -0.75 4.35 3.90 1psyA12 LEU 27 HB2 0.04 -0.06 -0.24 -0.04 1.64 1.33 1psyA12 LEU 27 HB3 0.04 -0.10 0.01 -0.04 1.64 1.55 1psyA12 LEU 27 HG 0.02 0.00 0.07 -0.04 1.64 1.68 1psyA12 LEU 27 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 1psyA12 LEU 27 HD23 0.01 -0.07 0.13 -0.04 0.89 0.92 1psyA12 SER 28 H 0.02 0.05 0.19 -0.55 8.46 8.18 1psyA12 SER 28 HA 0.09 0.03 0.72 -0.75 4.49 4.58 1psyA12 SER 28 HB2 0.00 0.24 -0.13 -0.04 3.95 4.03 1psyA12 SER 28 HB3 0.01 0.12 -0.17 -0.04 3.93 3.85 1psyA12 SER 29 H 0.04 -0.17 0.07 -0.55 8.46 7.86 1psyA12 SER 29 HA 0.05 0.11 0.33 -0.75 4.49 4.24 1psyA12 SER 29 HB2 0.03 0.23 -0.43 -0.04 3.95 3.73 1psyA12 SER 29 HB3 0.03 -0.03 -0.20 -0.04 3.93 3.68 1psyA12 CYS 30 H 0.03 0.06 0.13 -0.55 8.50 8.17 1psyA12 CYS 30 HA 0.02 0.12 0.34 -0.75 4.58 4.30 1psyA12 CYS 30 HB2 0.03 -0.08 0.15 -0.04 2.97 3.02 1psyA12 CYS 30 HB3 0.01 0.08 0.04 -0.04 2.97 3.06 1psyA12 GLU 31 H 0.05 0.02 -0.17 -0.55 8.60 7.96 1psyA12 GLU 31 HA 0.06 0.13 0.32 -0.75 4.29 4.05 1psyA12 GLU 31 HB2 0.04 -0.09 -0.04 -0.04 2.09 1.95 1psyA12 GLU 31 HB3 0.02 0.11 -0.21 -0.04 1.99 1.87 1psyA12 GLU 31 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 1psyA12 GLU 31 HG3 0.01 0.00 -0.03 -0.04 2.34 2.29 1psyA12 ARG 32 H 0.06 -0.11 -0.52 -0.55 8.46 7.34 1psyA12 ARG 32 HA 0.03 0.07 0.39 -0.75 4.34 4.07 1psyA12 ARG 32 HB2 0.05 -0.09 -0.06 -0.04 1.90 1.76 1psyA12 ARG 32 HB3 0.07 0.12 0.01 -0.04 1.80 1.95 1psyA12 ARG 32 HG2 0.03 0.00 -0.08 -0.04 1.67 1.59 1psyA12 ARG 32 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 1psyA12 ARG 32 HD2 0.04 0.09 -0.06 -0.04 3.22 3.25 1psyA12 ARG 32 HD3 0.03 0.01 -0.03 -0.04 3.22 3.18 1psyA12 TYR 33 H 0.18 0.57 -0.31 -0.55 8.29 8.18 1psyA12 TYR 33 HA 0.00 -0.02 0.31 -0.75 4.56 4.10 1psyA12 TYR 33 HB2 0.00 -0.04 0.02 -0.04 3.06 3.01 1psyA12 TYR 33 HB3 0.00 0.19 0.18 -0.04 2.98 3.31 1psyA12 TYR 33 HD2 0.00 0.02 -0.07 -0.04 7.15 7.05 1psyA12 TYR 33 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1psyA12 LEU 34 H 0.13 0.19 -0.13 -0.55 8.37 8.01 1psyA12 LEU 34 HA -0.18 0.14 0.41 -0.75 4.35 3.97 1psyA12 LEU 34 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 1psyA12 LEU 34 HB3 0.08 -0.06 0.03 -0.04 1.64 1.65 1psyA12 LEU 34 HG 0.05 0.13 0.10 -0.04 1.64 1.88 1psyA12 LEU 34 HD13 -0.00 0.01 -0.24 -0.04 0.93 0.66 1psyA12 LEU 34 HD23 0.06 -0.06 -0.27 -0.04 0.89 0.58 1psyA12 ARG 35 H -0.00 0.19 -0.48 -0.55 8.46 7.62 1psyA12 ARG 35 HA -0.03 0.01 0.50 -0.75 4.34 4.06 1psyA12 ARG 35 HB2 -0.00 0.07 0.01 -0.04 1.90 1.94 1psyA12 ARG 35 HB3 -0.00 -0.00 0.04 -0.04 1.80 1.79 1psyA12 ARG 35 HG2 -0.03 0.00 0.02 -0.04 1.67 1.63 1psyA12 ARG 35 HG3 -0.02 -0.10 -0.08 -0.04 1.67 1.42 1psyA12 ARG 35 HD2 -0.01 0.03 -0.32 -0.04 3.22 2.87 1psyA12 ARG 35 HD3 -0.02 0.02 -0.09 -0.04 3.22 3.08 1psyA12 GLN 36 H -0.04 0.60 -0.12 -0.55 8.47 8.37 1psyA12 GLN 36 HA -0.03 0.05 0.62 -0.75 4.36 4.25 1psyA12 GLN 36 HB2 -0.01 0.25 0.11 -0.04 2.15 2.46 1psyA12 GLN 36 HB3 -0.04 -0.17 0.07 -0.04 2.02 1.83 1psyA12 GLN 36 HG2 -0.01 -0.12 0.07 -0.04 2.40 2.29 1psyA12 GLN 36 HG3 -0.01 0.06 0.05 -0.04 2.39 2.44 1psyA12 GLN 36 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1psyA12 GLN 36 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1psyA12 SER 37 H -0.05 -0.03 0.06 -0.55 8.46 7.90 1psyA12 SER 37 HA -0.07 0.22 0.71 -0.75 4.49 4.59 1psyA12 SER 37 HB2 -0.03 0.02 0.07 -0.04 3.95 3.96 1psyA12 SER 37 HB3 -0.04 -0.17 0.14 -0.04 3.93 3.82 1psyA12 SER 38 H -0.05 -0.01 -0.06 -0.55 8.46 7.79 1psyA12 SER 38 HA -0.11 0.02 0.38 -0.75 4.49 4.03 1psyA12 SER 38 HB2 -0.16 0.11 0.30 -0.04 3.95 4.16 1psyA12 SER 38 HB3 -0.07 -0.00 -0.36 -0.04 3.93 3.46 1psyA12 SER 39 H 0.03 0.28 0.19 -0.55 8.46 8.41 1psyA12 SER 39 HA 0.03 0.14 0.34 -0.75 4.49 4.25 1psyA12 SER 39 HB2 0.01 -0.08 -0.12 -0.04 3.95 3.71 1psyA12 SER 39 HB3 0.02 -0.11 0.08 -0.04 3.93 3.87 1psyA12 ARG 40 H 0.02 0.19 -0.06 -0.55 8.46 8.06 1psyA12 ARG 40 HA 0.03 0.09 0.55 -0.75 4.34 4.26 1psyA12 ARG 40 HB2 0.04 -0.03 -0.31 -0.04 1.90 1.56 1psyA12 ARG 40 HB3 0.02 -0.00 0.07 -0.04 1.80 1.85 1psyA12 ARG 40 HG2 0.03 0.01 0.06 -0.04 1.67 1.73 1psyA12 ARG 40 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 1psyA12 ARG 40 HD2 0.01 -0.10 -0.08 -0.04 3.22 3.01 1psyA12 ARG 40 HD3 0.01 0.18 -0.09 -0.04 3.22 3.28 1psyA12 ARG 41 H 0.02 0.11 0.01 -0.55 8.46 8.04 1psyA12 ARG 41 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 1psyA12 ARG 41 HB2 0.01 0.00 0.12 -0.04 1.90 2.00 1psyA12 ARG 41 HB3 0.01 0.03 -0.03 -0.04 1.80 1.77 1psyA12 ARG 41 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 1psyA12 ARG 41 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 1psyA12 ARG 41 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1psyA12 ARG 41 HD3 0.02 -0.01 0.06 -0.04 3.22 3.24 1psyA12 SER 42 H 0.01 0.07 0.19 -0.55 8.46 8.18 1psyA12 SER 42 HA 0.01 0.14 0.75 -0.75 4.49 4.64 1psyA12 SER 42 HB2 0.01 -0.09 0.26 -0.04 3.95 4.08 1psyA12 SER 42 HB3 0.01 0.07 0.17 -0.04 3.93 4.13 1psyA12 THR 43 H 0.01 0.25 -0.06 -0.55 8.28 7.93 1psyA12 THR 43 HA 0.00 0.18 0.66 -0.75 4.39 4.48 1psyA12 THR 43 HB 0.00 -0.07 0.07 -0.04 4.32 4.28 1psyA12 THR 43 HG23 0.00 -0.02 0.04 -0.04 1.22 1.21 1psyA12 GLY 44 H 0.00 0.04 0.04 -0.55 8.43 7.96 1psyA12 GLY 44 HA2 0.00 0.27 0.75 -0.51 4.01 4.52 1psyA12 GLY 44 HA3 0.00 -0.04 0.41 -0.51 4.01 3.87 1psyA12 GLU 45 H 0.00 0.13 0.07 -0.55 8.60 8.26 1psyA12 GLU 45 HA 0.00 0.23 0.61 -0.75 4.29 4.38 1psyA12 GLU 45 HB2 -0.00 0.05 0.16 -0.04 2.09 2.26 1psyA12 GLU 45 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 1psyA12 GLU 45 HG2 0.00 -0.08 -0.09 -0.04 2.34 2.14 1psyA12 GLU 45 HG3 0.00 0.04 0.06 -0.04 2.34 2.40 1psyA12 GLU 46 H 0.00 -0.01 -0.94 -0.55 8.60 7.11 1psyA12 GLU 46 HA 0.00 0.18 0.54 -0.75 4.29 4.25 1psyA12 GLU 46 HB2 0.00 -0.12 0.01 -0.04 2.09 1.95 1psyA12 GLU 46 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 1psyA12 GLU 46 HG2 0.00 0.03 0.12 -0.04 2.34 2.45 1psyA12 GLU 46 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1psyA12 VAL 47 H 0.00 0.13 0.05 -0.55 8.24 7.87 1psyA12 VAL 47 HA 0.00 0.13 0.47 -0.75 4.13 3.98 1psyA12 VAL 47 HB 0.01 -0.02 0.20 -0.04 2.12 2.27 1psyA12 VAL 47 HG13 0.00 0.01 0.10 -0.04 0.97 1.04 1psyA12 VAL 47 HG23 0.00 0.02 0.05 -0.04 0.95 0.97 1psyA12 LEU 48 H 0.00 0.69 -0.49 -0.55 8.37 8.02 1psyA12 LEU 48 HA 0.00 0.17 0.73 -0.75 4.35 4.50 1psyA12 LEU 48 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 1psyA12 LEU 48 HB3 0.01 0.03 -0.23 -0.04 1.64 1.40 1psyA12 LEU 48 HG 0.00 0.12 -0.18 -0.04 1.64 1.54 1psyA12 LEU 48 HD13 0.00 0.01 -0.11 -0.04 0.93 0.79 1psyA12 LEU 48 HD23 0.00 -0.18 -0.43 -0.04 0.89 0.24 1psyA12 ARG 49 H -0.00 0.04 -0.05 -0.55 8.46 7.89 1psyA12 ARG 49 HA -0.00 0.10 0.38 -0.75 4.34 4.06 1psyA12 ARG 49 HB2 -0.00 0.02 0.07 -0.04 1.90 1.94 1psyA12 ARG 49 HB3 -0.00 -0.03 -0.17 -0.04 1.80 1.56 1psyA12 ARG 49 HG2 -0.00 -0.16 0.02 -0.04 1.67 1.49 1psyA12 ARG 49 HG3 -0.00 0.07 0.02 -0.04 1.67 1.72 1psyA12 ARG 49 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 1psyA12 ARG 49 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.09 1psyA12 MET 50 H -0.00 0.12 -0.08 -0.55 8.47 7.96 1psyA12 MET 50 HA -0.00 -0.01 0.53 -0.75 4.52 4.29 1psyA12 MET 50 HB2 0.00 0.07 -0.35 -0.04 2.15 1.83 1psyA12 MET 50 HB3 -0.00 0.01 -0.01 -0.04 2.03 1.99 1psyA12 MET 50 HG2 -0.00 -0.02 0.08 -0.04 2.63 2.64 1psyA12 MET 50 HG3 -0.00 0.17 0.24 -0.04 2.56 2.92 1psyA12 MET 50 HE3 0.00 -0.01 0.03 -0.04 2.10 2.09 1psyA12 PRO 51 HA -0.00 0.15 0.61 -0.51 4.44 4.68 1psyA12 PRO 51 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.24 1psyA12 PRO 51 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 1psyA12 PRO 51 HG2 -0.00 0.05 -0.09 -0.04 2.03 1.94 1psyA12 PRO 51 HG3 -0.01 0.06 -0.02 -0.04 2.03 2.02 1psyA12 PRO 51 HD2 -0.00 0.03 0.02 -0.04 3.68 3.69 1psyA12 PRO 51 HD3 -0.00 0.11 -0.02 -0.04 3.65 3.70 1psyA12 GLY 52 H -0.00 -0.02 -0.40 -0.55 8.43 7.46 1psyA12 GLY 52 HA2 -0.00 0.22 0.75 -0.51 4.01 4.47 1psyA12 GLY 52 HA3 -0.00 -0.01 0.25 -0.51 4.01 3.74 1psyA12 ASP 53 H -0.00 0.14 -0.11 -0.55 8.40 7.88 1psyA12 ASP 53 HA 0.00 0.18 0.58 -0.75 4.63 4.64 1psyA12 ASP 53 HB2 -0.00 -0.03 -0.16 -0.04 2.71 2.48 1psyA12 ASP 53 HB3 0.00 0.00 0.09 -0.04 2.70 2.75 1psyA12 GLU 54 H -0.00 0.20 0.09 -0.55 8.60 8.34 1psyA12 GLU 54 HA 0.00 0.06 0.39 -0.75 4.29 3.99 1psyA12 GLU 54 HB2 -0.00 -0.03 0.16 -0.04 2.09 2.18 1psyA12 GLU 54 HB3 0.00 0.00 0.11 -0.04 1.99 2.07 1psyA12 GLU 54 HG2 -0.00 0.01 0.11 -0.04 2.34 2.42 1psyA12 GLU 54 HG3 -0.00 0.12 0.11 -0.04 2.34 2.53 1psyA12 ASN 55 H -0.00 0.70 0.12 -0.55 8.53 8.80 1psyA12 ASN 55 HA -0.01 0.08 0.20 -0.75 4.76 4.29 1psyA12 ASN 55 HB2 -0.02 -0.06 0.14 -0.04 2.88 2.90 1psyA12 ASN 55 HB3 -0.01 0.03 0.06 -0.04 2.79 2.84 1psyA12 ASN 55 HD21 -0.01 -0.12 -0.65 -0.04 7.03 6.21 1psyA12 ASN 55 HD22 -0.01 -0.34 -0.64 -0.04 7.74 6.70 1psyA12 GLN 56 H -0.01 0.12 0.03 -0.55 8.47 8.06 1psyA12 GLN 56 HA -0.01 0.25 0.84 -0.75 4.36 4.68 1psyA12 GLN 56 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.16 1psyA12 GLN 56 HB3 -0.01 0.03 0.20 -0.04 2.02 2.19 1psyA12 GLN 56 HG2 -0.01 0.10 -0.02 -0.04 2.40 2.43 1psyA12 GLN 56 HG3 -0.01 -0.03 -0.08 -0.04 2.39 2.23 1psyA12 GLN 56 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.88 1psyA12 GLN 56 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 1psyA12 GLN 57 H -0.01 0.52 -0.19 -0.55 8.47 8.24 1psyA12 GLN 57 HA -0.02 0.14 0.56 -0.75 4.36 4.29 1psyA12 GLN 57 HB2 -0.03 -0.01 -0.44 -0.04 2.15 1.63 1psyA12 GLN 57 HB3 -0.03 -0.12 -0.25 -0.04 2.02 1.59 1psyA12 GLN 57 HG2 -0.04 -0.04 -0.10 -0.04 2.40 2.18 1psyA12 GLN 57 HG3 -0.02 -0.18 0.07 -0.04 2.39 2.21 1psyA12 GLN 57 HE21 -0.02 -0.13 0.09 -0.04 6.97 6.87 1psyA12 GLN 57 HE22 -0.02 0.06 0.06 -0.04 7.69 7.76 1psyA12 GLN 58 H -0.01 0.16 0.06 -0.55 8.47 8.13 1psyA12 GLN 58 HA -0.01 0.09 0.32 -0.75 4.36 4.01 1psyA12 GLN 58 HB2 -0.01 -0.01 0.16 -0.04 2.15 2.25 1psyA12 GLN 58 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 1psyA12 GLN 58 HG2 -0.00 0.02 0.06 -0.04 2.40 2.44 1psyA12 GLN 58 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 1psyA12 GLN 58 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 1psyA12 GLN 58 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1psyA12 GLU 59 H -0.01 0.04 -0.30 -0.55 8.60 7.78 1psyA12 GLU 59 HA -0.00 0.13 0.53 -0.75 4.29 4.19 1psyA12 GLU 59 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 1psyA12 GLU 59 HB3 0.00 0.19 -0.04 -0.04 1.99 2.10 1psyA12 GLU 59 HG2 0.00 -0.14 -0.23 -0.04 2.34 1.93 1psyA12 GLU 59 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1psyA12 SER 60 H -0.01 0.29 -0.23 -0.55 8.46 7.97 1psyA12 SER 60 HA 0.01 0.06 0.36 -0.75 4.49 4.16 1psyA12 SER 60 HB2 -0.02 0.20 -0.38 -0.04 3.95 3.71 1psyA12 SER 60 HB3 -0.07 -0.14 0.07 -0.04 3.93 3.75 1psyA12 GLN 61 H 0.01 0.25 0.06 -0.55 8.47 8.24 1psyA12 GLN 61 HA -0.01 0.10 0.41 -0.75 4.36 4.11 1psyA12 GLN 61 HB2 0.00 0.13 0.04 -0.04 2.15 2.28 1psyA12 GLN 61 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1psyA12 GLN 61 HG2 0.03 -0.24 0.06 -0.04 2.40 2.20 1psyA12 GLN 61 HG3 0.02 0.09 -0.16 -0.04 2.39 2.30 1psyA12 GLN 61 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.87 1psyA12 GLN 61 HE22 0.02 0.05 -0.03 -0.04 7.69 7.69 1psyA12 GLN 62 H 0.01 0.04 -0.22 -0.55 8.47 7.76 1psyA12 GLN 62 HA 0.01 0.22 0.50 -0.75 4.36 4.34 1psyA12 GLN 62 HB2 0.12 -0.07 0.07 -0.04 2.15 2.22 1psyA12 GLN 62 HB3 0.20 0.07 -0.04 -0.04 2.02 2.21 1psyA12 GLN 62 HG2 0.19 0.16 -0.05 -0.04 2.40 2.66 1psyA12 GLN 62 HG3 0.09 -0.00 -0.16 -0.04 2.39 2.27 1psyA12 GLN 62 HE21 0.21 -0.02 -0.06 -0.04 6.97 7.07 1psyA12 GLN 62 HE22 0.12 0.08 -0.07 -0.04 7.69 7.78 1psyA12 LEU 63 H -0.24 0.09 -0.13 -0.55 8.37 7.55 1psyA12 LEU 63 HA -0.40 0.03 0.32 -0.75 4.35 3.54 1psyA12 LEU 63 HB2 -0.23 -0.02 0.09 -0.04 1.64 1.43 1psyA12 LEU 63 HB3 -0.14 0.09 -0.06 -0.04 1.64 1.49 1psyA12 LEU 63 HG -0.47 -0.01 0.03 -0.04 1.64 1.16 1psyA12 LEU 63 HD13 -0.10 0.03 -0.04 -0.04 0.93 0.78 1psyA12 LEU 63 HD23 -0.14 -0.02 0.08 -0.04 0.89 0.77 1psyA12 GLN 64 H -0.08 0.23 -0.81 -0.55 8.47 7.26 1psyA12 GLN 64 HA -0.05 0.03 0.25 -0.75 4.36 3.83 1psyA12 GLN 64 HB2 -0.03 -0.13 0.01 -0.04 2.15 1.96 1psyA12 GLN 64 HB3 -0.03 0.11 0.05 -0.04 2.02 2.10 1psyA12 GLN 64 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.33 1psyA12 GLN 64 HG3 -0.02 0.12 -0.27 -0.04 2.39 2.18 1psyA12 GLN 64 HE21 -0.01 0.09 -0.16 -0.04 6.97 6.84 1psyA12 GLN 64 HE22 -0.01 -0.00 -0.10 -0.04 7.69 7.54 1psyA12 GLN 65 H -0.05 0.58 -0.26 -0.55 8.47 8.19 1psyA12 GLN 65 HA -0.02 0.04 0.42 -0.75 4.36 4.05 1psyA12 GLN 65 HB2 -0.01 0.19 0.23 -0.04 2.15 2.51 1psyA12 GLN 65 HB3 -0.01 -0.09 -0.05 -0.04 2.02 1.83 1psyA12 GLN 65 HG2 0.00 -0.03 0.07 -0.04 2.40 2.41 1psyA12 GLN 65 HG3 0.00 0.06 0.08 -0.04 2.39 2.49 1psyA12 GLN 65 HE21 0.01 0.31 0.14 -0.04 6.97 7.39 1psyA12 GLN 65 HE22 0.02 -0.12 0.07 -0.04 7.69 7.62 1psyA12 CYS 66 H -0.08 0.29 -0.33 -0.55 8.50 7.84 1psyA12 CYS 66 HA -0.02 -0.04 0.42 -0.75 4.58 4.19 1psyA12 CYS 66 HB2 -0.06 -0.12 0.03 -0.04 2.97 2.77 1psyA12 CYS 66 HB3 -0.10 0.24 0.19 -0.04 2.97 3.26 1psyA12 CYS 67 H -0.05 0.46 0.00 -0.55 8.50 8.37 1psyA12 CYS 67 HA -0.03 0.13 0.41 -0.75 4.58 4.34 1psyA12 CYS 67 HB2 -0.04 -0.02 0.09 -0.04 2.97 2.96 1psyA12 CYS 67 HB3 -0.03 0.03 0.15 -0.04 2.97 3.08 1psyA12 ASN 68 H -0.03 0.82 -0.02 -0.55 8.53 8.76 1psyA12 ASN 68 HA -0.01 -0.00 0.33 -0.75 4.76 4.32 1psyA12 ASN 68 HB2 -0.02 -0.06 0.06 -0.04 2.88 2.82 1psyA12 ASN 68 HB3 -0.01 0.10 0.05 -0.04 2.79 2.89 1psyA12 ASN 68 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 1psyA12 ASN 68 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.62 1psyA12 GLN 69 H -0.02 0.24 -0.67 -0.55 8.47 7.48 1psyA12 GLN 69 HA -0.01 0.05 0.61 -0.75 4.36 4.25 1psyA12 GLN 69 HB2 -0.01 -0.05 0.37 -0.04 2.15 2.41 1psyA12 GLN 69 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 1psyA12 GLN 69 HG2 -0.01 -0.06 0.05 -0.04 2.40 2.34 1psyA12 GLN 69 HG3 -0.00 -0.16 -0.10 -0.04 2.39 2.08 1psyA12 GLN 69 HE21 0.01 -0.13 -0.13 -0.04 6.97 6.68 1psyA12 GLN 69 HE22 0.01 0.07 -0.13 -0.04 7.69 7.60 1psyA12 VAL 70 H -0.01 0.82 0.16 -0.55 8.24 8.65 1psyA12 VAL 70 HA -0.01 -0.15 0.21 -0.75 4.13 3.42 1psyA12 VAL 70 HB -0.01 0.14 0.13 -0.04 2.12 2.33 1psyA12 VAL 70 HG13 -0.01 -0.07 0.03 -0.04 0.97 0.88 1psyA12 VAL 70 HG23 -0.01 0.17 0.14 -0.04 0.95 1.20 1psyA12 LYS 71 H -0.01 0.36 -0.58 -0.55 8.42 7.63 1psyA12 LYS 71 HA -0.01 0.01 0.54 -0.75 4.32 4.11 1psyA12 LYS 71 HB2 -0.01 0.16 0.06 -0.04 1.87 2.04 1psyA12 LYS 71 HB3 -0.01 0.11 0.02 -0.04 1.79 1.87 1psyA12 LYS 71 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.47 1psyA12 LYS 71 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 1psyA12 LYS 71 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 1psyA12 LYS 71 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1psyA12 LYS 71 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1psyA12 LYS 71 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1psyA12 GLN 72 H -0.01 0.47 -0.40 -0.55 8.47 7.97 1psyA12 GLN 72 HA -0.01 0.14 0.79 -0.75 4.36 4.52 1psyA12 GLN 72 HB2 -0.01 0.17 0.20 -0.04 2.15 2.46 1psyA12 GLN 72 HB3 -0.01 -0.12 0.21 -0.04 2.02 2.06 1psyA12 GLN 72 HG2 -0.01 0.00 -0.11 -0.04 2.40 2.23 1psyA12 GLN 72 HG3 -0.01 0.12 0.07 -0.04 2.39 2.53 1psyA12 GLN 72 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 1psyA12 GLN 72 HE22 -0.01 -0.06 0.02 -0.04 7.69 7.60 1psyA12 VAL 73 H -0.01 0.28 -0.68 -0.55 8.24 7.28 1psyA12 VAL 73 HA -0.02 -0.05 0.43 -0.75 4.13 3.73 1psyA12 VAL 73 HB -0.01 0.25 0.10 -0.04 2.12 2.41 1psyA12 VAL 73 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.64 1psyA12 VAL 73 HG23 -0.02 -0.14 0.01 -0.04 0.95 0.76 1psyA12 ARG 74 H -0.02 -0.07 0.09 -0.55 8.46 7.91 1psyA12 ARG 74 HA -0.02 0.26 0.50 -0.75 4.34 4.33 1psyA12 ARG 74 HB2 -0.02 -0.44 0.29 -0.04 1.90 1.68 1psyA12 ARG 74 HB3 -0.02 0.07 0.08 -0.04 1.80 1.90 1psyA12 ARG 74 HG2 -0.03 0.20 0.02 -0.04 1.67 1.82 1psyA12 ARG 74 HG3 -0.03 -0.08 0.05 -0.04 1.67 1.57 1psyA12 ARG 74 HD2 -0.02 -0.12 0.02 -0.04 3.22 3.05 1psyA12 ARG 74 HD3 -0.02 0.08 0.02 -0.04 3.22 3.26 1psyA12 ASP 75 H -0.01 -0.43 0.19 -0.55 8.40 7.60 1psyA12 ASP 75 HA -0.01 0.17 0.27 -0.75 4.63 4.31 1psyA12 ASP 75 HB2 -0.01 -0.04 -0.29 -0.04 2.71 2.33 1psyA12 ASP 75 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.65 1psyA12 GLU 76 H -0.01 -0.13 0.28 -0.55 8.60 8.19 1psyA12 GLU 76 HA -0.00 0.36 0.91 -0.75 4.29 4.80 1psyA12 GLU 76 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 1psyA12 GLU 76 HB3 -0.00 0.13 -0.04 -0.04 1.99 2.04 1psyA12 GLU 76 HG2 -0.01 -0.15 0.07 -0.04 2.34 2.20 1psyA12 GLU 76 HG3 -0.00 0.05 -0.00 -0.04 2.34 2.34 1psyA12 CYS 77 H -0.01 -0.21 0.23 -0.55 8.50 7.96 1psyA12 CYS 77 HA -0.01 0.18 0.78 -0.75 4.58 4.78 1psyA12 CYS 77 HB2 -0.03 0.03 0.10 -0.04 2.97 3.03 1psyA12 CYS 77 HB3 -0.03 0.02 0.09 -0.04 2.97 3.01 1psyA12 GLN 78 H -0.00 0.15 -0.33 -0.55 8.47 7.74 1psyA12 GLN 78 HA -0.00 0.03 0.27 -0.75 4.36 3.91 1psyA12 GLN 78 HB2 -0.00 0.34 0.12 -0.04 2.15 2.58 1psyA12 GLN 78 HB3 0.00 0.06 -0.05 -0.04 2.02 1.99 1psyA12 GLN 78 HG2 -0.00 0.11 0.00 -0.04 2.40 2.47 1psyA12 GLN 78 HG3 -0.01 -0.05 0.00 -0.04 2.39 2.29 1psyA12 GLN 78 HE21 -0.00 -0.07 0.09 -0.04 6.97 6.95 1psyA12 GLN 78 HE22 -0.00 0.08 0.15 -0.04 7.69 7.87 1psyA12 CYS 79 H 0.01 0.21 -0.24 -0.55 8.50 7.93 1psyA12 CYS 79 HA 0.01 -0.01 0.45 -0.75 4.58 4.29 1psyA12 CYS 79 HB2 0.01 0.02 0.08 -0.04 2.97 3.04 1psyA12 CYS 79 HB3 0.01 -0.01 -0.04 -0.04 2.97 2.90 1psyA12 GLU 80 H 0.02 0.19 -0.05 -0.55 8.60 8.21 1psyA12 GLU 80 HA 0.04 0.07 0.26 -0.75 4.29 3.91 1psyA12 GLU 80 HB2 0.02 0.10 0.02 -0.04 2.09 2.18 1psyA12 GLU 80 HB3 0.01 -0.03 0.10 -0.04 1.99 2.02 1psyA12 GLU 80 HG2 0.07 0.07 -0.06 -0.04 2.34 2.39 1psyA12 GLU 80 HG3 0.04 0.01 -0.05 -0.04 2.34 2.29 1psyA12 ALA 81 H 0.01 0.56 -0.63 -0.55 8.40 7.80 1psyA12 ALA 81 HA -0.00 -0.00 0.26 -0.75 4.34 3.84 1psyA12 ALA 81 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1psyA12 ILE 82 H 0.04 0.51 0.05 -0.55 8.25 8.30 1psyA12 ILE 82 HA 0.06 -0.05 0.70 -0.75 4.18 4.14 1psyA12 ILE 82 HB 0.03 0.07 0.29 -0.04 1.89 2.24 1psyA12 ILE 82 HG12 0.03 0.02 0.07 -0.04 1.49 1.57 1psyA12 ILE 82 HG13 0.03 -0.09 0.10 -0.04 1.21 1.22 1psyA12 ILE 82 HG23 0.02 0.01 -0.21 -0.04 0.93 0.71 1psyA12 ILE 82 HD13 0.02 -0.02 0.10 -0.04 0.88 0.93 1psyA12 LYS 83 H 0.05 0.44 -0.20 -0.55 8.42 8.16 1psyA12 LYS 83 HA 0.03 0.15 0.33 -0.75 4.32 4.07 1psyA12 LYS 83 HB2 0.04 -0.09 -0.11 -0.04 1.87 1.67 1psyA12 LYS 83 HB3 0.05 -0.01 -0.04 -0.04 1.79 1.75 1psyA12 LYS 83 HG2 0.02 -0.12 -0.04 -0.04 1.46 1.28 1psyA12 LYS 83 HG3 0.02 0.09 0.01 -0.04 1.46 1.54 1psyA12 LYS 83 HD2 0.02 0.05 -0.15 -0.04 1.69 1.57 1psyA12 LYS 83 HD3 0.02 -0.08 -0.12 -0.04 1.68 1.46 1psyA12 LYS 83 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1psyA12 LYS 83 HE3 0.01 0.09 -0.04 -0.04 2.99 3.01 1psyA12 TYR 84 H 0.16 0.11 -0.99 -0.55 8.29 7.03 1psyA12 TYR 84 HA 0.00 0.11 0.68 -0.75 4.56 4.60 1psyA12 TYR 84 HB2 0.00 -0.08 -0.03 -0.04 3.06 2.91 1psyA12 TYR 84 HB3 0.00 0.22 0.20 -0.04 2.98 3.36 1psyA12 TYR 84 HD2 0.00 0.01 -0.05 -0.04 7.15 7.07 1psyA12 TYR 84 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.72 1psyA12 ILE 85 H 0.28 0.59 0.20 -0.55 8.25 8.76 1psyA12 ILE 85 HA -0.00 0.04 0.48 -0.75 4.18 3.95 1psyA12 ILE 85 HB 0.25 0.40 0.25 -0.04 1.89 2.75 1psyA12 ILE 85 HG12 0.13 0.11 0.02 -0.04 1.49 1.71 1psyA12 ILE 85 HG13 0.08 -0.31 -0.15 -0.04 1.21 0.79 1psyA12 ILE 85 HG23 0.07 -0.05 0.03 -0.04 0.93 0.95 1psyA12 ILE 85 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.71 1psyA12 ALA 86 H 0.05 0.32 0.04 -0.55 8.40 8.25 1psyA12 ALA 86 HA -0.00 0.02 0.43 -0.75 4.34 4.03 1psyA12 ALA 86 HB3 0.02 0.06 0.16 -0.04 1.41 1.60 1psyA12 GLU 87 H -0.06 0.56 -0.69 -0.55 8.60 7.86 1psyA12 GLU 87 HA -0.04 0.05 0.29 -0.75 4.29 3.83 1psyA12 GLU 87 HB2 -0.02 0.15 -0.48 -0.04 2.09 1.69 1psyA12 GLU 87 HB3 -0.07 0.07 -0.05 -0.04 1.99 1.89 1psyA12 GLU 87 HG2 -0.03 -0.10 0.07 -0.04 2.34 2.24 1psyA12 GLU 87 HG3 -0.01 0.01 0.05 -0.04 2.34 2.34 1psyA12 ASP 88 H -0.19 0.79 0.17 -0.55 8.40 8.63 1psyA12 ASP 88 HA -0.14 0.06 0.34 -0.75 4.63 4.14 1psyA12 ASP 88 HB2 -0.50 0.04 0.17 -0.04 2.71 2.39 1psyA12 ASP 88 HB3 -0.35 -0.02 0.26 -0.04 2.70 2.56 1psyA12 GLN 89 H -0.11 0.30 0.05 -0.55 8.47 8.17 1psyA12 GLN 89 HA -0.07 0.08 0.45 -0.75 4.36 4.06 1psyA12 GLN 89 HB2 -0.04 0.03 0.01 -0.04 2.15 2.10 1psyA12 GLN 89 HB3 -0.04 0.00 0.07 -0.04 2.02 2.01 1psyA12 GLN 89 HG2 -0.02 -0.03 -0.04 -0.04 2.40 2.26 1psyA12 GLN 89 HG3 -0.06 -0.13 0.06 -0.04 2.39 2.22 1psyA12 GLN 89 HE21 -0.01 -0.07 -0.26 -0.04 6.97 6.59 1psyA12 GLN 89 HE22 -0.02 0.08 -0.15 -0.04 7.69 7.57 1psyA12 ILE 90 H -0.08 0.03 -0.61 -0.55 8.25 7.03 1psyA12 ILE 90 HA -0.13 0.00 0.45 -0.75 4.18 3.74 1psyA12 ILE 90 HB -0.07 0.17 0.10 -0.04 1.89 2.05 1psyA12 ILE 90 HG12 -0.05 -0.02 -0.12 -0.04 1.49 1.26 1psyA12 ILE 90 HG13 -0.05 -0.17 -0.24 -0.04 1.21 0.71 1psyA12 ILE 90 HG23 -0.07 -0.00 -0.05 -0.04 0.93 0.77 1psyA12 ILE 90 HD13 -0.03 0.02 -0.24 -0.04 0.88 0.59 1psyA12 GLN 91 H -0.08 0.59 -0.02 -0.55 8.47 8.42 1psyA12 GLN 91 HA 0.01 0.05 0.45 -0.75 4.36 4.11 1psyA12 GLN 91 HB2 -0.03 0.06 0.13 -0.04 2.15 2.27 1psyA12 GLN 91 HB3 0.03 -0.02 0.00 -0.04 2.02 1.98 1psyA12 GLN 91 HG2 0.02 -0.03 -0.05 -0.04 2.40 2.30 1psyA12 GLN 91 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 1psyA12 GLN 91 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1psyA12 GLN 91 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1psyA12 GLN 92 H -0.07 0.31 -0.17 -0.55 8.47 7.98 1psyA12 GLN 92 HA 0.01 0.03 0.49 -0.75 4.36 4.14 1psyA12 GLN 92 HB2 -0.05 0.21 0.15 -0.04 2.15 2.42 1psyA12 GLN 92 HB3 -0.04 -0.06 0.06 -0.04 2.02 1.94 1psyA12 GLN 92 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 1psyA12 GLN 92 HG3 -0.02 -0.06 -0.02 -0.04 2.39 2.25 1psyA12 GLN 92 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 1psyA12 GLN 92 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1psyA12 GLY 93 H -0.10 0.50 0.01 -0.55 8.43 8.30 1psyA12 GLY 93 HA2 -0.04 0.03 0.50 -0.51 4.01 3.98 1psyA12 GLY 93 HA3 -0.09 0.02 0.36 -0.51 4.01 3.79 1psyA12 GLN 94 H -0.05 0.12 0.11 -0.55 8.47 8.11 1psyA12 GLN 94 HA 0.11 0.21 0.59 -0.75 4.36 4.52 1psyA12 GLN 94 HB2 0.02 -0.01 0.18 -0.04 2.15 2.30 1psyA12 GLN 94 HB3 0.04 -0.03 0.27 -0.04 2.02 2.25 1psyA12 GLN 94 HG2 0.11 -0.01 0.10 -0.04 2.40 2.56 1psyA12 GLN 94 HG3 0.16 0.08 0.01 -0.04 2.39 2.61 1psyA12 GLN 94 HE21 0.06 0.06 -0.00 -0.04 6.97 7.04 1psyA12 GLN 94 HE22 0.03 -0.02 0.02 -0.04 7.69 7.67 1psyA12 LEU 95 H -0.45 0.57 -0.80 -0.55 8.37 7.15 1psyA12 LEU 95 HA -0.07 0.14 0.48 -0.75 4.35 4.15 1psyA12 LEU 95 HB2 -0.17 0.06 0.18 -0.04 1.64 1.67 1psyA12 LEU 95 HB3 -0.08 -0.05 0.18 -0.04 1.64 1.65 1psyA12 LEU 95 HG -0.08 -0.07 -0.07 -0.04 1.64 1.37 1psyA12 LEU 95 HD13 -0.06 0.00 -0.21 -0.04 0.93 0.62 1psyA12 LEU 95 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.61 1psyA12 HIS 96 H 0.11 0.39 -0.78 -0.55 8.41 7.59 1psyA12 HIS 96 HA -0.01 -0.01 0.59 -0.75 4.63 4.45 1psyA12 HIS 96 HB2 -0.01 -0.04 -0.04 -0.04 3.26 3.13 1psyA12 HIS 96 HB3 -0.01 0.08 -0.05 -0.04 3.20 3.18 1psyA12 HIS 96 HD2 -0.01 -0.09 -0.07 -0.04 6.97 6.76 1psyA12 HIS 96 HE1 -0.01 0.28 0.03 -0.04 7.75 8.00 1psyA12 GLY 97 H 0.08 0.19 0.03 -0.55 8.43 8.18 1psyA12 GLY 97 HA2 0.01 0.07 0.37 -0.51 4.01 3.96 1psyA12 GLY 97 HA3 0.03 0.26 0.86 -0.51 4.01 4.65 1psyA12 GLU 98 H 0.04 -0.01 -0.38 -0.55 8.60 7.71 1psyA12 GLU 98 HA 0.02 0.08 0.41 -0.75 4.29 4.04 1psyA12 GLU 98 HB2 0.01 0.25 0.25 -0.04 2.09 2.55 1psyA12 GLU 98 HB3 0.01 -0.00 -0.27 -0.04 1.99 1.70 1psyA12 GLU 98 HG2 0.01 -0.03 -0.28 -0.04 2.34 2.00 1psyA12 GLU 98 HG3 0.01 -0.02 0.09 -0.04 2.34 2.37 1psyA12 GLU 99 H 0.03 0.24 -0.10 -0.55 8.60 8.21 1psyA12 GLU 99 HA 0.01 0.13 0.54 -0.75 4.29 4.21 1psyA12 GLU 99 HB2 0.00 0.03 0.14 -0.04 2.09 2.21 1psyA12 GLU 99 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 1psyA12 GLU 99 HG2 0.03 -0.06 -0.02 -0.04 2.34 2.26 1psyA12 GLU 99 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.26 1psyA12 SER 100 H 0.02 0.06 -0.91 -0.55 8.46 7.08 1psyA12 SER 100 HA -0.01 0.34 0.72 -0.75 4.49 4.78 1psyA12 SER 100 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 1psyA12 SER 100 HB3 0.03 0.18 0.09 -0.04 3.93 4.19 1psyA12 GLU 101 H 0.01 0.22 0.01 -0.55 8.60 8.29 1psyA12 GLU 101 HA 0.00 0.14 0.40 -0.75 4.29 4.07 1psyA12 GLU 101 HB2 0.01 0.03 0.13 -0.04 2.09 2.21 1psyA12 GLU 101 HB3 0.00 0.06 0.04 -0.04 1.99 2.06 1psyA12 GLU 101 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 1psyA12 GLU 101 HG3 0.00 -0.02 0.11 -0.04 2.34 2.40 1psyA12 ARG 102 H 0.00 0.09 -0.33 -0.55 8.46 7.67 1psyA12 ARG 102 HA 0.00 0.10 0.39 -0.75 4.34 4.08 1psyA12 ARG 102 HB2 -0.00 0.05 0.02 -0.04 1.90 1.93 1psyA12 ARG 102 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 1psyA12 ARG 102 HG2 -0.00 -0.13 0.05 -0.04 1.67 1.55 1psyA12 ARG 102 HG3 -0.01 0.04 -0.21 -0.04 1.67 1.45 1psyA12 ARG 102 HD2 -0.01 -0.02 -0.31 -0.04 3.22 2.83 1psyA12 ARG 102 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1psyA12 VAL 103 H -0.01 0.21 -0.64 -0.55 8.24 7.26 1psyA12 VAL 103 HA -0.01 0.09 0.57 -0.75 4.13 4.03 1psyA12 VAL 103 HB -0.02 0.20 0.15 -0.04 2.12 2.42 1psyA12 VAL 103 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 1psyA12 VAL 103 HG23 -0.03 0.02 0.01 -0.04 0.95 0.91 1psyA12 ALA 104 H -0.00 0.21 -0.34 -0.55 8.40 7.72 1psyA12 ALA 104 HA 0.00 0.06 0.33 -0.75 4.34 3.98 1psyA12 ALA 104 HB3 0.00 0.06 0.13 -0.04 1.41 1.57 1psyA12 GLN 105 H 0.00 0.41 -0.08 -0.55 8.47 8.25 1psyA12 GLN 105 HA 0.01 0.09 0.45 -0.75 4.36 4.16 1psyA12 GLN 105 HB2 0.01 -0.00 0.03 -0.04 2.15 2.14 1psyA12 GLN 105 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 1psyA12 GLN 105 HG2 0.00 0.07 0.15 -0.04 2.40 2.58 1psyA12 GLN 105 HG3 0.01 0.13 -0.07 -0.04 2.39 2.41 1psyA12 GLN 105 HE21 0.01 -0.00 -0.11 -0.04 6.97 6.82 1psyA12 GLN 105 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 1psyA12 ARG 106 H 0.01 0.22 -0.57 -0.55 8.46 7.56 1psyA12 ARG 106 HA 0.02 0.04 0.37 -0.75 4.34 4.01 1psyA12 ARG 106 HB2 0.00 0.24 0.29 -0.04 1.90 2.39 1psyA12 ARG 106 HB3 0.02 -0.02 0.07 -0.04 1.80 1.82 1psyA12 ARG 106 HG2 -0.00 0.06 -0.00 -0.04 1.67 1.68 1psyA12 ARG 106 HG3 0.02 -0.09 0.02 -0.04 1.67 1.58 1psyA12 ARG 106 HD2 0.00 0.19 0.06 -0.04 3.22 3.43 1psyA12 ARG 106 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1psyA12 ALA 107 H 0.02 0.53 -0.17 -0.55 8.40 8.23 1psyA12 ALA 107 HA 0.04 -0.05 0.23 -0.75 4.34 3.81 1psyA12 ALA 107 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1psyA12 GLY 108 H 0.02 0.30 -0.59 -0.55 8.43 7.61 1psyA12 GLY 108 HA2 0.01 -0.04 0.29 -0.51 4.01 3.76 1psyA12 GLY 108 HA3 0.01 0.19 0.30 -0.51 4.01 4.01 1psyA12 GLU 109 H 0.03 0.64 -0.25 -0.55 8.60 8.47 1psyA12 GLU 109 HA 0.02 0.02 0.40 -0.75 4.29 3.98 1psyA12 GLU 109 HB2 0.06 0.28 0.23 -0.04 2.09 2.63 1psyA12 GLU 109 HB3 0.07 -0.07 0.04 -0.04 1.99 1.99 1psyA12 GLU 109 HG2 0.03 -0.04 0.06 -0.04 2.34 2.35 1psyA12 GLU 109 HG3 0.03 0.08 0.09 -0.04 2.34 2.50 1psyA12 ILE 110 H 0.04 0.31 -0.02 -0.55 8.25 8.04 1psyA12 ILE 110 HA -0.04 0.03 0.30 -0.75 4.18 3.71 1psyA12 ILE 110 HB 0.02 0.05 0.08 -0.04 1.89 2.00 1psyA12 ILE 110 HG12 0.14 0.09 0.07 -0.04 1.49 1.74 1psyA12 ILE 110 HG13 0.02 0.01 0.10 -0.04 1.21 1.31 1psyA12 ILE 110 HG23 -0.08 -0.04 0.02 -0.04 0.93 0.79 1psyA12 ILE 110 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 1psyA12 VAL 111 H 0.01 0.66 -0.31 -0.55 8.24 8.06 1psyA12 VAL 111 HA -0.00 -0.21 0.20 -0.75 4.13 3.37 1psyA12 VAL 111 HB 0.01 0.20 0.08 -0.04 2.12 2.36 1psyA12 VAL 111 HG13 0.00 0.03 -0.45 -0.04 0.97 0.51 1psyA12 VAL 111 HG23 0.01 0.13 -0.19 -0.04 0.95 0.86 1psyA12 SER 112 H 0.00 0.91 -0.01 -0.55 8.46 8.82 1psyA12 SER 112 HA -0.00 -0.04 0.29 -0.75 4.49 3.99 1psyA12 SER 112 HB2 0.00 0.13 0.09 -0.04 3.95 4.13 1psyA12 SER 112 HB3 0.00 -0.06 0.08 -0.04 3.93 3.92 1psyA12 SER 113 H -0.01 0.16 -0.90 -0.55 8.46 7.16 1psyA12 SER 113 HA -0.02 0.05 0.55 -0.75 4.49 4.31 1psyA12 SER 113 HB2 -0.04 0.08 0.11 -0.04 3.95 4.07 1psyA12 SER 113 HB3 -0.05 -0.07 0.21 -0.04 3.93 3.97 1psyA12 CYS 114 H -0.03 0.52 0.15 -0.55 8.50 8.59 1psyA12 CYS 114 HA -0.02 0.14 0.50 -0.75 4.58 4.45 1psyA12 CYS 114 HB2 -0.03 0.06 -0.24 -0.04 2.97 2.71 1psyA12 CYS 114 HB3 -0.03 -0.12 0.07 -0.04 2.97 2.85 1psyA12 GLY 115 H -0.01 0.77 0.24 -0.55 8.43 8.88 1psyA12 GLY 115 HA2 -0.01 0.16 0.70 -0.51 4.01 4.35 1psyA12 GLY 115 HA3 -0.01 -0.10 0.21 -0.51 4.01 3.60 1psyA12 VAL 116 H -0.01 0.21 -0.08 -0.55 8.24 7.81 1psyA12 VAL 116 HA 0.00 -0.05 0.35 -0.75 4.13 3.68 1psyA12 VAL 116 HB -0.00 0.05 0.09 -0.04 2.12 2.21 1psyA12 VAL 116 HG13 0.00 -0.05 -0.11 -0.04 0.97 0.78 1psyA12 VAL 116 HG23 -0.00 0.10 -0.18 -0.04 0.95 0.83 1psyA12 ARG 117 H 0.01 0.00 0.06 -0.55 8.46 7.97 1psyA12 ARG 117 HA 0.00 0.22 0.54 -0.75 4.34 4.35 1psyA12 ARG 117 HB2 0.01 -0.09 0.08 -0.04 1.90 1.86 1psyA12 ARG 117 HB3 0.01 -0.00 -0.52 -0.04 1.80 1.24 1psyA12 ARG 117 HG2 0.00 -0.11 -0.02 -0.04 1.67 1.50 1psyA12 ARG 117 HG3 0.00 0.17 -0.12 -0.04 1.67 1.68 1psyA12 ARG 117 HD2 0.00 0.16 -0.80 -0.04 3.22 2.54 1psyA12 ARG 117 HD3 0.00 -0.05 -0.15 -0.04 3.22 2.97 1psyA12 CYS 118 H 0.01 0.19 0.13 -0.55 8.50 8.29 1psyA12 CYS 118 HA 0.01 0.36 0.60 -0.75 4.58 4.79 1psyA12 CYS 118 HB2 0.02 0.01 0.16 -0.04 2.97 3.11 1psyA12 CYS 118 HB3 0.02 0.07 -0.03 -0.04 2.97 2.98 1psyA12 MET 119 H 0.01 -0.11 -0.15 -0.55 8.47 7.68 1psyA12 MET 119 HA 0.01 0.25 0.76 -0.75 4.52 4.79 1psyA12 MET 119 HB2 0.01 -0.08 0.06 -0.04 2.15 2.10 1psyA12 MET 119 HB3 0.01 0.02 -0.07 -0.04 2.03 1.95 1psyA12 MET 119 HG2 0.01 -0.05 -0.07 -0.04 2.63 2.49 1psyA12 MET 119 HG3 0.01 0.12 0.08 -0.04 2.56 2.73 1psyA12 MET 119 HE3 0.01 0.06 -0.01 -0.04 2.10 2.12 1psyA12 ARG 120 H 0.01 0.08 -0.49 -0.55 8.46 7.50 1psyA12 ARG 120 HA 0.01 0.15 0.37 -0.75 4.34 4.12 1psyA12 ARG 120 HB2 0.00 0.13 -0.08 -0.04 1.90 1.92 1psyA12 ARG 120 HB3 0.00 -0.24 -0.06 -0.04 1.80 1.46 1psyA12 ARG 120 HG2 0.00 -0.05 -0.16 -0.04 1.67 1.42 1psyA12 ARG 120 HG3 0.00 0.05 -0.28 -0.04 1.67 1.40 1psyA12 ARG 120 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 1psyA12 ARG 120 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 1psyA12 GLN 121 H 0.00 -0.06 -0.08 -0.55 8.47 7.79 1psyA12 GLN 121 HA 0.00 0.15 0.58 -0.75 4.36 4.33 1psyA12 GLN 121 HB2 0.00 -0.02 0.10 -0.04 2.15 2.19 1psyA12 GLN 121 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 1psyA12 GLN 121 HG2 0.00 -0.10 -0.32 -0.04 2.40 1.95 1psyA12 GLN 121 HG3 0.00 0.10 -0.29 -0.04 2.39 2.17 1psyA12 GLN 121 HE21 0.00 -0.01 -0.10 -0.04 6.97 6.82 1psyA12 GLN 121 HE22 -0.00 -0.08 0.01 -0.04 7.69 7.58 1psyA12 THR 122 H 0.00 0.11 -0.01 -0.55 8.28 7.84 1psyA12 THR 122 HA 0.01 0.22 0.68 -0.75 4.39 4.54 1psyA12 THR 122 HB 0.00 0.02 0.16 -0.04 4.32 4.46 1psyA12 THR 122 HG23 0.01 -0.04 0.11 -0.04 1.22 1.26 1psyA12 ARG 123 H 0.01 0.18 0.12 -0.55 8.46 8.21 1psyA12 ARG 123 HA 0.01 -0.09 0.48 -0.75 4.34 3.98 1psyA12 ARG 123 HB2 0.00 -0.01 0.14 -0.04 1.90 1.99 1psyA12 ARG 123 HB3 0.01 0.01 0.15 -0.04 1.80 1.92 1psyA12 ARG 123 HG2 0.00 -0.10 0.14 -0.04 1.67 1.68 1psyA12 ARG 123 HG3 0.00 0.03 -0.02 -0.04 1.67 1.64 1psyA12 ARG 123 HD2 0.00 0.02 0.05 -0.04 3.22 3.26 1psyA12 ARG 123 HD3 0.01 -0.02 0.09 -0.04 3.22 3.25 1psyA12 THR 124 H 0.00 0.13 -0.21 -0.55 8.28 7.65 1psyA12 THR 124 HA -0.00 0.14 0.81 -0.75 4.39 4.58 1psyA12 THR 124 HB 0.00 0.06 -0.08 -0.04 4.32 4.26 1psyA12 THR 124 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1psyA12 ASN 125 H -0.00 0.19 -0.00 -0.55 8.53 8.17 1psyA12 ASN 125 HA 0.00 0.04 0.23 -0.75 4.76 4.28 1psyA12 ASN 125 HB2 -0.00 0.07 0.07 -0.04 2.88 2.98 1psyA12 ASN 125 HB3 -0.00 0.02 0.06 -0.04 2.79 2.83 1psyA12 ASN 125 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1psyA12 ASN 125 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70