============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 46 0.840 -9.692 -2.611 1.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x57A3 GLY 1 HA2 0.01 -0.04 0.12 -0.51 4.01 3.59 1x57A3 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.60 1x57A3 SER 2 H 0.00 0.18 -0.07 -0.55 8.46 8.03 1x57A3 SER 2 HA 0.01 0.13 0.51 -0.75 4.49 4.38 1x57A3 SER 2 HB2 0.00 -0.00 0.12 -0.04 3.95 4.03 1x57A3 SER 2 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 1x57A3 SER 3 H 0.01 0.31 -0.33 -0.55 8.46 7.90 1x57A3 SER 3 HA 0.00 0.11 0.77 -0.75 4.49 4.62 1x57A3 SER 3 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 1x57A3 SER 3 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 1x57A3 GLY 4 H 0.00 0.17 0.01 -0.55 8.43 8.07 1x57A3 GLY 4 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 1x57A3 GLY 4 HA3 0.00 0.08 0.25 -0.51 4.01 3.83 1x57A3 SER 5 H 0.00 0.11 0.01 -0.55 8.46 8.04 1x57A3 SER 5 HA 0.01 0.09 0.64 -0.75 4.49 4.48 1x57A3 SER 5 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 1x57A3 SER 5 HB3 0.01 0.03 0.07 -0.04 3.93 3.99 1x57A3 SER 6 H 0.01 0.17 0.13 -0.55 8.46 8.22 1x57A3 SER 6 HA 0.01 0.03 0.29 -0.75 4.49 4.06 1x57A3 SER 6 HB2 0.01 0.08 -0.13 -0.04 3.95 3.86 1x57A3 SER 6 HB3 0.01 0.06 0.15 -0.04 3.93 4.11 1x57A3 GLY 7 H 0.00 0.14 -0.37 -0.55 8.43 7.66 1x57A3 GLY 7 HA2 0.00 0.10 0.28 -0.51 4.01 3.89 1x57A3 GLY 7 HA3 0.00 -0.00 0.23 -0.51 4.01 3.73 1x57A3 ASP 8 H 0.00 0.62 -0.65 -0.55 8.40 7.82 1x57A3 ASP 8 HA 0.00 0.10 0.52 -0.75 4.63 4.49 1x57A3 ASP 8 HB2 -0.00 0.14 -0.07 -0.04 2.71 2.74 1x57A3 ASP 8 HB3 0.00 -0.03 -0.23 -0.04 2.70 2.39 1x57A3 ARG 9 H 0.00 0.16 0.07 -0.55 8.46 8.14 1x57A3 ARG 9 HA 0.00 0.20 0.53 -0.75 4.34 4.31 1x57A3 ARG 9 HB2 0.00 -0.01 0.04 -0.04 1.90 1.89 1x57A3 ARG 9 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 1x57A3 ARG 9 HG2 0.00 -0.00 0.05 -0.04 1.67 1.67 1x57A3 ARG 9 HG3 0.00 0.02 0.16 -0.04 1.67 1.80 1x57A3 ARG 9 HD2 0.00 0.04 -0.05 -0.04 3.22 3.17 1x57A3 ARG 9 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1x57A3 VAL 10 H 0.00 0.09 -0.45 -0.55 8.24 7.33 1x57A3 VAL 10 HA 0.00 0.18 0.70 -0.75 4.13 4.25 1x57A3 VAL 10 HB 0.00 0.09 -0.12 -0.04 2.12 2.04 1x57A3 VAL 10 HG13 0.00 -0.03 -0.02 -0.04 0.97 0.88 1x57A3 VAL 10 HG23 0.00 0.00 -0.05 -0.04 0.95 0.87 1x57A3 THR 11 H 0.00 0.18 -0.10 -0.55 8.28 7.82 1x57A3 THR 11 HA 0.01 0.03 0.47 -0.75 4.39 4.14 1x57A3 THR 11 HB 0.01 0.02 -0.04 -0.04 4.32 4.27 1x57A3 THR 11 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 1x57A3 LEU 12 H 0.01 0.15 0.17 -0.55 8.37 8.15 1x57A3 LEU 12 HA 0.01 0.11 0.47 -0.75 4.35 4.18 1x57A3 LEU 12 HB2 0.01 0.04 0.15 -0.04 1.64 1.80 1x57A3 LEU 12 HB3 0.01 -0.12 0.10 -0.04 1.64 1.59 1x57A3 LEU 12 HG -0.00 0.06 0.08 -0.04 1.64 1.73 1x57A3 LEU 12 HD13 -0.00 0.00 0.07 -0.04 0.93 0.96 1x57A3 LEU 12 HD23 -0.00 0.05 0.06 -0.04 0.89 0.96 1x57A3 GLU 13 H 0.01 0.16 0.15 -0.55 8.60 8.37 1x57A3 GLU 13 HA 0.01 0.14 0.29 -0.75 4.29 3.98 1x57A3 GLU 13 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 1x57A3 GLU 13 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 1x57A3 GLU 13 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 1x57A3 GLU 13 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 1x57A3 VAL 14 H 0.02 0.05 -0.14 -0.55 8.24 7.63 1x57A3 VAL 14 HA 0.04 0.11 0.48 -0.75 4.13 4.00 1x57A3 VAL 14 HB 0.05 -0.04 0.14 -0.04 2.12 2.23 1x57A3 VAL 14 HG13 0.13 0.04 -0.06 -0.04 0.97 1.04 1x57A3 VAL 14 HG23 0.04 0.03 0.07 -0.04 0.95 1.05 1x57A3 GLY 15 H 0.04 0.09 -0.07 -0.55 8.43 7.94 1x57A3 GLY 15 HA2 0.06 -0.00 0.29 -0.51 4.01 3.85 1x57A3 GLY 15 HA3 0.03 0.26 0.43 -0.51 4.01 4.23 1x57A3 LYS 16 H 0.02 0.49 -0.55 -0.55 8.42 7.83 1x57A3 LYS 16 HA 0.01 0.01 0.59 -0.75 4.32 4.18 1x57A3 LYS 16 HB2 0.01 0.04 -0.09 -0.04 1.87 1.79 1x57A3 LYS 16 HB3 0.01 0.09 0.05 -0.04 1.79 1.90 1x57A3 LYS 16 HG2 0.01 0.02 -0.15 -0.04 1.46 1.29 1x57A3 LYS 16 HG3 0.01 -0.06 0.01 -0.04 1.46 1.37 1x57A3 LYS 16 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1x57A3 LYS 16 HD3 0.01 0.02 -0.06 -0.04 1.68 1.60 1x57A3 LYS 16 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1x57A3 LYS 16 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1x57A3 VAL 17 H 0.02 0.62 0.07 -0.55 8.24 8.40 1x57A3 VAL 17 HA 0.01 0.02 0.34 -0.75 4.13 3.74 1x57A3 VAL 17 HB 0.01 0.05 0.16 -0.04 2.12 2.30 1x57A3 VAL 17 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1x57A3 VAL 17 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.83 1x57A3 ILE 18 H 0.02 0.64 -0.21 -0.55 8.25 8.14 1x57A3 ILE 18 HA -0.00 0.04 0.38 -0.75 4.18 3.84 1x57A3 ILE 18 HB 0.03 0.07 0.00 -0.04 1.89 1.95 1x57A3 ILE 18 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.33 1x57A3 ILE 18 HG13 0.03 0.13 -0.06 -0.04 1.21 1.26 1x57A3 ILE 18 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 1x57A3 ILE 18 HD13 0.09 -0.03 -0.27 -0.04 0.88 0.64 1x57A3 GLN 19 H 0.02 0.51 -0.14 -0.55 8.47 8.31 1x57A3 GLN 19 HA 0.01 -0.04 0.28 -0.75 4.36 3.85 1x57A3 GLN 19 HB2 0.02 0.08 0.20 -0.04 2.15 2.40 1x57A3 GLN 19 HB3 0.01 0.08 0.17 -0.04 2.02 2.24 1x57A3 GLN 19 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 1x57A3 GLN 19 HG3 0.01 -0.07 0.07 -0.04 2.39 2.35 1x57A3 GLN 19 HE21 0.01 -0.05 0.02 -0.04 6.97 6.91 1x57A3 GLN 19 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 1x57A3 GLN 20 H 0.01 0.73 -0.12 -0.55 8.47 8.53 1x57A3 GLN 20 HA 0.00 -0.04 0.38 -0.75 4.36 3.95 1x57A3 GLN 20 HB2 0.00 0.08 0.11 -0.04 2.15 2.30 1x57A3 GLN 20 HB3 0.00 0.01 -0.08 -0.04 2.02 1.92 1x57A3 GLN 20 HG2 0.00 -0.07 0.01 -0.04 2.40 2.30 1x57A3 GLN 20 HG3 0.01 0.05 -0.08 -0.04 2.39 2.33 1x57A3 GLN 20 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1x57A3 GLN 20 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 1x57A3 GLY 21 H 0.00 0.62 -0.17 -0.55 8.43 8.33 1x57A3 GLY 21 HA2 -0.00 0.06 0.42 -0.51 4.01 3.98 1x57A3 GLY 21 HA3 -0.00 0.04 0.30 -0.51 4.01 3.85 1x57A3 ARG 22 H -0.00 0.60 -0.07 -0.55 8.46 8.43 1x57A3 ARG 22 HA -0.01 0.02 0.44 -0.75 4.34 4.04 1x57A3 ARG 22 HB2 0.00 0.06 0.18 -0.04 1.90 2.09 1x57A3 ARG 22 HB3 -0.00 0.14 0.00 -0.04 1.80 1.91 1x57A3 ARG 22 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 1x57A3 ARG 22 HG3 -0.01 0.09 -0.06 -0.04 1.67 1.66 1x57A3 ARG 22 HD2 -0.00 0.11 -0.45 -0.04 3.22 2.84 1x57A3 ARG 22 HD3 -0.01 -0.11 -0.17 -0.04 3.22 2.89 1x57A3 GLN 23 H 0.00 0.72 0.02 -0.55 8.47 8.67 1x57A3 GLN 23 HA 0.00 -0.06 0.37 -0.75 4.36 3.92 1x57A3 GLN 23 HB2 0.00 -0.09 0.11 -0.04 2.15 2.13 1x57A3 GLN 23 HB3 0.00 0.11 0.15 -0.04 2.02 2.24 1x57A3 GLN 23 HG2 0.00 0.21 0.15 -0.04 2.40 2.72 1x57A3 GLN 23 HG3 0.00 -0.02 -0.13 -0.04 2.39 2.19 1x57A3 GLN 23 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1x57A3 GLN 23 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 1x57A3 SER 24 H -0.00 0.48 -0.40 -0.55 8.46 7.99 1x57A3 SER 24 HA -0.00 -0.04 0.39 -0.75 4.49 4.09 1x57A3 SER 24 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 1x57A3 SER 24 HB3 -0.00 0.16 0.11 -0.04 3.93 4.15 1x57A3 LYS 25 H -0.00 0.44 -0.41 -0.55 8.42 7.90 1x57A3 LYS 25 HA -0.00 0.10 0.69 -0.75 4.32 4.35 1x57A3 LYS 25 HB2 -0.00 0.06 0.08 -0.04 1.87 1.97 1x57A3 LYS 25 HB3 -0.00 -0.09 0.15 -0.04 1.79 1.81 1x57A3 LYS 25 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1x57A3 LYS 25 HG3 -0.00 0.05 -0.34 -0.04 1.46 1.12 1x57A3 LYS 25 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1x57A3 LYS 25 HD3 -0.01 -0.10 0.02 -0.04 1.68 1.55 1x57A3 LYS 25 HE2 -0.00 -0.10 0.00 -0.04 2.99 2.85 1x57A3 LYS 25 HE3 -0.01 0.15 0.05 -0.04 2.99 3.14 1x57A3 GLY 26 H -0.00 0.33 0.00 -0.55 8.43 8.22 1x57A3 GLY 26 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 1x57A3 GLY 26 HA3 -0.00 -0.00 0.44 -0.51 4.01 3.94 1x57A3 LEU 27 H -0.00 0.55 -0.15 -0.55 8.37 8.23 1x57A3 LEU 27 HA -0.00 0.05 0.68 -0.75 4.35 4.32 1x57A3 LEU 27 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.68 1x57A3 LEU 27 HB3 -0.01 -0.08 -0.05 -0.04 1.64 1.46 1x57A3 LEU 27 HG -0.01 0.08 -0.15 -0.04 1.64 1.52 1x57A3 LEU 27 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1x57A3 LEU 27 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1x57A3 THR 28 H -0.00 0.13 0.15 -0.55 8.28 8.01 1x57A3 THR 28 HA 0.00 0.21 0.55 -0.75 4.39 4.39 1x57A3 THR 28 HB 0.00 0.17 0.08 -0.04 4.32 4.53 1x57A3 THR 28 HG23 -0.00 -0.05 0.02 -0.04 1.22 1.16 1x57A3 GLN 29 H 0.00 0.20 0.15 -0.55 8.47 8.27 1x57A3 GLN 29 HA 0.00 0.15 0.45 -0.75 4.36 4.20 1x57A3 GLN 29 HB2 0.01 0.00 0.15 -0.04 2.15 2.27 1x57A3 GLN 29 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1x57A3 GLN 29 HG2 0.01 0.04 -0.03 -0.04 2.40 2.39 1x57A3 GLN 29 HG3 0.01 0.01 0.06 -0.04 2.39 2.43 1x57A3 GLN 29 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 1x57A3 GLN 29 HE22 0.02 0.01 0.04 -0.04 7.69 7.72 1x57A3 LYS 30 H 0.00 0.12 -0.09 -0.55 8.42 7.89 1x57A3 LYS 30 HA 0.00 0.05 0.48 -0.75 4.32 4.10 1x57A3 LYS 30 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 1x57A3 LYS 30 HB3 -0.00 0.09 -0.02 -0.04 1.79 1.81 1x57A3 LYS 30 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 1x57A3 LYS 30 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 1x57A3 LYS 30 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 1x57A3 LYS 30 HD3 0.00 0.05 0.01 -0.04 1.68 1.70 1x57A3 LYS 30 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1x57A3 LYS 30 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1x57A3 ASP 31 H -0.00 0.14 -0.52 -0.55 8.40 7.47 1x57A3 ASP 31 HA -0.01 0.09 0.47 -0.75 4.63 4.43 1x57A3 ASP 31 HB2 -0.01 0.13 0.04 -0.04 2.71 2.83 1x57A3 ASP 31 HB3 -0.01 0.12 -0.01 -0.04 2.70 2.76 1x57A3 LEU 32 H -0.01 0.36 -0.22 -0.55 8.37 7.95 1x57A3 LEU 32 HA -0.03 0.14 0.41 -0.75 4.35 4.12 1x57A3 LEU 32 HB2 -0.02 0.08 0.05 -0.04 1.64 1.71 1x57A3 LEU 32 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 1x57A3 LEU 32 HG -0.05 -0.05 -0.08 -0.04 1.64 1.42 1x57A3 LEU 32 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.67 1x57A3 LEU 32 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.75 1x57A3 ALA 33 H -0.01 0.54 -0.14 -0.55 8.40 8.24 1x57A3 ALA 33 HA -0.02 -0.06 0.15 -0.75 4.34 3.66 1x57A3 ALA 33 HB3 -0.00 0.06 0.01 -0.04 1.41 1.43 1x57A3 THR 34 H -0.01 0.49 -0.22 -0.55 8.28 7.99 1x57A3 THR 34 HA -0.01 -0.01 0.43 -0.75 4.39 4.05 1x57A3 THR 34 HB -0.01 0.12 0.19 -0.04 4.32 4.58 1x57A3 THR 34 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.15 1x57A3 LYS 35 H -0.02 0.55 -0.16 -0.55 8.42 8.24 1x57A3 LYS 35 HA -0.02 0.01 0.34 -0.75 4.32 3.90 1x57A3 LYS 35 HB2 -0.02 0.04 0.19 -0.04 1.87 2.04 1x57A3 LYS 35 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.72 1x57A3 LYS 35 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.40 1x57A3 LYS 35 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 1x57A3 LYS 35 HD2 -0.02 -0.03 0.07 -0.04 1.69 1.67 1x57A3 LYS 35 HD3 -0.02 0.06 0.10 -0.04 1.68 1.78 1x57A3 LYS 35 HE2 -0.01 -0.12 0.00 -0.04 2.99 2.82 1x57A3 LYS 35 HE3 -0.01 0.17 0.07 -0.04 2.99 3.18 1x57A3 ILE 36 H -0.03 0.35 -0.41 -0.55 8.25 7.61 1x57A3 ILE 36 HA -0.03 0.15 0.70 -0.75 4.18 4.24 1x57A3 ILE 36 HB -0.06 -0.09 0.02 -0.04 1.89 1.72 1x57A3 ILE 36 HG12 -0.06 0.19 -0.16 -0.04 1.49 1.42 1x57A3 ILE 36 HG13 -0.05 -0.02 -0.34 -0.04 1.21 0.76 1x57A3 ILE 36 HG23 -0.07 0.05 -0.36 -0.04 0.93 0.50 1x57A3 ILE 36 HD13 -0.15 -0.06 -0.17 -0.04 0.88 0.47 1x57A3 ASN 37 H -0.02 0.27 -0.18 -0.55 8.53 8.05 1x57A3 ASN 37 HA -0.01 0.02 0.40 -0.75 4.76 4.41 1x57A3 ASN 37 HB2 -0.01 0.05 0.08 -0.04 2.88 2.96 1x57A3 ASN 37 HB3 -0.01 0.06 0.20 -0.04 2.79 3.00 1x57A3 ASN 37 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 1x57A3 ASN 37 HD22 -0.00 -0.07 0.01 -0.04 7.74 7.64 1x57A3 GLU 38 H -0.01 0.59 0.11 -0.55 8.60 8.75 1x57A3 GLU 38 HA 0.01 0.10 0.37 -0.75 4.29 4.01 1x57A3 GLU 38 HB2 -0.02 0.04 -0.17 -0.04 2.09 1.90 1x57A3 GLU 38 HB3 0.02 -0.06 0.01 -0.04 1.99 1.91 1x57A3 GLU 38 HG2 0.01 0.26 0.08 -0.04 2.34 2.64 1x57A3 GLU 38 HG3 0.02 -0.05 -0.03 -0.04 2.34 2.24 1x57A3 LYS 39 H 0.02 0.13 0.12 -0.55 8.42 8.13 1x57A3 LYS 39 HA 0.01 0.22 0.60 -0.75 4.32 4.40 1x57A3 LYS 39 HB2 0.02 -0.10 0.12 -0.04 1.87 1.87 1x57A3 LYS 39 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 1x57A3 LYS 39 HG2 0.01 0.08 -0.04 -0.04 1.46 1.46 1x57A3 LYS 39 HG3 0.02 0.02 0.07 -0.04 1.46 1.52 1x57A3 LYS 39 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1x57A3 LYS 39 HD3 0.01 0.06 -0.00 -0.04 1.68 1.70 1x57A3 LYS 39 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 1x57A3 LYS 39 HE3 0.01 -0.08 0.01 -0.04 2.99 2.90 1x57A3 PRO 40 HA 0.02 0.08 0.24 -0.51 4.44 4.26 1x57A3 PRO 40 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 1x57A3 PRO 40 HB3 0.01 0.03 -0.08 -0.04 2.02 1.94 1x57A3 PRO 40 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 1x57A3 PRO 40 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1x57A3 PRO 40 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1x57A3 PRO 40 HD3 0.01 0.27 0.26 -0.04 3.65 4.15 1x57A3 GLN 41 H 0.02 0.11 -0.35 -0.55 8.47 7.70 1x57A3 GLN 41 HA 0.02 0.20 0.75 -0.75 4.36 4.58 1x57A3 GLN 41 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 1x57A3 GLN 41 HB3 0.02 -0.02 0.02 -0.04 2.02 2.00 1x57A3 GLN 41 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 1x57A3 GLN 41 HG3 0.01 -0.04 -0.08 -0.04 2.39 2.25 1x57A3 GLN 41 HE21 0.01 -0.13 0.05 -0.04 6.97 6.87 1x57A3 GLN 41 HE22 0.01 0.07 0.01 -0.04 7.69 7.74 1x57A3 VAL 42 H 0.05 0.39 -0.09 -0.55 8.24 8.04 1x57A3 VAL 42 HA 0.08 0.11 0.58 -0.75 4.13 4.14 1x57A3 VAL 42 HB 0.17 0.01 0.07 -0.04 2.12 2.32 1x57A3 VAL 42 HG13 0.05 0.01 0.05 -0.04 0.97 1.05 1x57A3 VAL 42 HG23 0.13 0.06 -0.09 -0.04 0.95 1.01 1x57A3 ILE 43 H 0.07 0.21 -0.29 -0.55 8.25 7.69 1x57A3 ILE 43 HA 0.10 0.07 0.24 -0.75 4.18 3.84 1x57A3 ILE 43 HB 0.03 0.15 0.12 -0.04 1.89 2.15 1x57A3 ILE 43 HG12 0.02 0.05 -0.14 -0.04 1.49 1.38 1x57A3 ILE 43 HG13 -0.01 0.06 -0.07 -0.04 1.21 1.16 1x57A3 ILE 43 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1x57A3 ILE 43 HD13 -0.06 0.01 -0.25 -0.04 0.88 0.55 1x57A3 ALA 44 H 0.05 0.42 -0.15 -0.55 8.40 8.17 1x57A3 ALA 44 HA 0.04 0.01 0.49 -0.75 4.34 4.12 1x57A3 ALA 44 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1x57A3 ASP 45 H 0.05 0.41 -0.39 -0.55 8.40 7.92 1x57A3 ASP 45 HA -0.00 0.06 0.55 -0.75 4.63 4.48 1x57A3 ASP 45 HB2 0.01 0.11 0.16 -0.04 2.71 2.95 1x57A3 ASP 45 HB3 -0.06 -0.12 -0.09 -0.04 2.70 2.40 1x57A3 TYR 46 H 0.18 0.55 -0.18 -0.55 8.29 8.28 1x57A3 TYR 46 HA 0.00 0.07 0.45 -0.75 4.56 4.32 1x57A3 TYR 46 HB2 0.00 0.10 0.14 -0.04 3.06 3.26 1x57A3 TYR 46 HB3 0.00 -0.02 -0.09 -0.04 2.98 2.83 1x57A3 TYR 46 HD2 0.00 0.05 -0.16 -0.04 7.15 7.00 1x57A3 TYR 46 HE2 0.00 -0.06 -0.11 -0.04 6.85 6.64 1x57A3 GLU 47 H 0.11 0.42 -0.14 -0.55 8.60 8.45 1x57A3 GLU 47 HA 0.06 0.01 0.59 -0.75 4.29 4.19 1x57A3 GLU 47 HB2 0.04 0.17 0.24 -0.04 2.09 2.51 1x57A3 GLU 47 HB3 0.03 -0.05 0.05 -0.04 1.99 1.97 1x57A3 GLU 47 HG2 0.03 0.08 0.12 -0.04 2.34 2.53 1x57A3 GLU 47 HG3 0.04 0.03 0.06 -0.04 2.34 2.42 1x57A3 SER 48 H 0.02 0.44 -0.13 -0.55 8.46 8.24 1x57A3 SER 48 HA 0.00 -0.01 0.26 -0.75 4.49 3.99 1x57A3 SER 48 HB2 -0.02 -0.06 0.12 -0.04 3.95 3.96 1x57A3 SER 48 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 1x57A3 GLY 49 H -0.03 0.27 -0.52 -0.55 8.43 7.60 1x57A3 GLY 49 HA2 -0.06 0.03 0.33 -0.51 4.01 3.80 1x57A3 GLY 49 HA3 -0.03 0.10 0.72 -0.51 4.01 4.28 1x57A3 ARG 50 H -0.06 0.20 -0.19 -0.55 8.46 7.85 1x57A3 ARG 50 HA -0.06 0.09 0.34 -0.75 4.34 3.95 1x57A3 ARG 50 HB2 -0.05 -0.03 0.00 -0.04 1.90 1.78 1x57A3 ARG 50 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 1x57A3 ARG 50 HG2 -0.03 0.03 -0.08 -0.04 1.67 1.54 1x57A3 ARG 50 HG3 -0.03 0.01 -0.05 -0.04 1.67 1.56 1x57A3 ARG 50 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1x57A3 ARG 50 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1x57A3 ALA 51 H -0.20 0.32 -0.46 -0.55 8.40 7.51 1x57A3 ALA 51 HA -0.19 0.09 0.78 -0.75 4.34 4.27 1x57A3 ALA 51 HB3 -0.58 -0.02 -0.12 -0.04 1.41 0.66 1x57A3 ILE 52 H -0.15 0.12 0.02 -0.55 8.25 7.68 1x57A3 ILE 52 HA -0.12 0.19 0.25 -0.75 4.18 3.74 1x57A3 ILE 52 HB -0.05 -0.08 0.13 -0.04 1.89 1.84 1x57A3 ILE 52 HG12 -0.07 0.03 0.09 -0.04 1.49 1.50 1x57A3 ILE 52 HG13 -0.04 -0.04 0.04 -0.04 1.21 1.13 1x57A3 ILE 52 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.76 1x57A3 ILE 52 HD13 -0.06 0.03 -0.04 -0.04 0.88 0.77 1x57A3 PRO 53 HA 0.11 0.01 0.16 -0.51 4.44 4.21 1x57A3 PRO 53 HB2 0.11 -0.02 0.02 -0.04 2.28 2.35 1x57A3 PRO 53 HB3 0.08 0.08 0.08 -0.04 2.02 2.22 1x57A3 PRO 53 HG2 0.01 -0.03 0.18 -0.04 2.03 2.15 1x57A3 PRO 53 HG3 -0.01 0.02 0.14 -0.04 2.03 2.14 1x57A3 PRO 53 HD2 -0.05 0.04 0.19 -0.04 3.68 3.82 1x57A3 PRO 53 HD3 -0.12 0.37 0.30 -0.04 3.65 4.15 1x57A3 ASN 54 H 0.19 0.15 0.23 -0.55 8.53 8.56 1x57A3 ASN 54 HA 0.04 0.20 0.73 -0.75 4.76 4.98 1x57A3 ASN 54 HB2 0.05 0.19 0.03 -0.04 2.88 3.11 1x57A3 ASN 54 HB3 0.07 -0.13 0.09 -0.04 2.79 2.78 1x57A3 ASN 54 HD21 0.03 0.03 0.01 -0.04 7.03 7.07 1x57A3 ASN 54 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1x57A3 ASN 55 H 0.03 0.24 0.16 -0.55 8.53 8.41 1x57A3 ASN 55 HA 0.03 0.08 0.19 -0.75 4.76 4.30 1x57A3 ASN 55 HB2 0.02 0.06 0.14 -0.04 2.88 3.05 1x57A3 ASN 55 HB3 0.02 -0.01 0.11 -0.04 2.79 2.87 1x57A3 ASN 55 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1x57A3 ASN 55 HD22 0.01 0.04 -0.05 -0.04 7.74 7.70 1x57A3 GLN 56 H 0.02 0.09 -0.14 -0.55 8.47 7.89 1x57A3 GLN 56 HA 0.01 0.10 0.39 -0.75 4.36 4.11 1x57A3 GLN 56 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 1x57A3 GLN 56 HB3 0.02 -0.06 0.07 -0.04 2.02 2.01 1x57A3 GLN 56 HG2 0.00 0.06 -0.23 -0.04 2.40 2.19 1x57A3 GLN 56 HG3 0.00 0.02 0.01 -0.04 2.39 2.39 1x57A3 GLN 56 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 1x57A3 GLN 56 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 1x57A3 VAL 57 H 0.03 0.12 -0.12 -0.55 8.24 7.72 1x57A3 VAL 57 HA -0.04 0.13 0.40 -0.75 4.13 3.87 1x57A3 VAL 57 HB 0.10 -0.01 0.14 -0.04 2.12 2.31 1x57A3 VAL 57 HG13 -0.26 0.01 -0.12 -0.04 0.97 0.56 1x57A3 VAL 57 HG23 0.04 0.01 0.01 -0.04 0.95 0.98 1x57A3 LEU 58 H 0.03 0.58 -0.11 -0.55 8.37 8.33 1x57A3 LEU 58 HA -0.04 0.02 0.28 -0.75 4.35 3.85 1x57A3 LEU 58 HB2 0.03 0.03 -0.05 -0.04 1.64 1.61 1x57A3 LEU 58 HB3 0.02 -0.03 -0.16 -0.04 1.64 1.43 1x57A3 LEU 58 HG 0.13 -0.03 -0.17 -0.04 1.64 1.53 1x57A3 LEU 58 HD13 0.06 -0.01 -0.32 -0.04 0.93 0.62 1x57A3 LEU 58 HD23 0.10 0.05 -0.04 -0.04 0.89 0.95 1x57A3 GLY 59 H -0.01 0.60 -0.27 -0.55 8.43 8.20 1x57A3 GLY 59 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.81 1x57A3 GLY 59 HA3 -0.01 0.10 0.31 -0.51 4.01 3.90 1x57A3 LYS 60 H -0.03 0.38 -0.13 -0.55 8.42 8.09 1x57A3 LYS 60 HA -0.03 0.04 0.50 -0.75 4.32 4.08 1x57A3 LYS 60 HB2 -0.06 0.05 0.16 -0.04 1.87 1.98 1x57A3 LYS 60 HB3 -0.04 0.06 0.08 -0.04 1.79 1.84 1x57A3 LYS 60 HG2 -0.02 0.00 0.05 -0.04 1.46 1.45 1x57A3 LYS 60 HG3 -0.02 0.07 0.11 -0.04 1.46 1.57 1x57A3 LYS 60 HD2 -0.01 -0.11 -0.12 -0.04 1.69 1.40 1x57A3 LYS 60 HD3 -0.04 -0.10 0.03 -0.04 1.68 1.53 1x57A3 LYS 60 HE2 -0.02 -0.11 0.00 -0.04 2.99 2.82 1x57A3 LYS 60 HE3 -0.03 0.10 0.11 -0.04 2.99 3.13 1x57A3 ILE 61 H -0.08 0.60 -0.09 -0.55 8.25 8.12 1x57A3 ILE 61 HA -0.08 0.03 0.41 -0.75 4.18 3.78 1x57A3 ILE 61 HB -0.10 0.11 0.08 -0.04 1.89 1.93 1x57A3 ILE 61 HG12 -0.23 -0.03 -0.09 -0.04 1.49 1.10 1x57A3 ILE 61 HG13 -0.23 0.17 -0.08 -0.04 1.21 1.03 1x57A3 ILE 61 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.70 1x57A3 ILE 61 HD13 -0.54 -0.04 -0.16 -0.04 0.88 0.10 1x57A3 GLU 62 H -0.03 0.46 -0.24 -0.55 8.60 8.24 1x57A3 GLU 62 HA -0.02 0.16 0.42 -0.75 4.29 4.10 1x57A3 GLU 62 HB2 -0.01 0.12 0.15 -0.04 2.09 2.30 1x57A3 GLU 62 HB3 -0.01 0.00 -0.00 -0.04 1.99 1.94 1x57A3 GLU 62 HG2 -0.01 -0.09 0.11 -0.04 2.34 2.31 1x57A3 GLU 62 HG3 -0.01 0.13 0.05 -0.04 2.34 2.46 1x57A3 ARG 63 H -0.02 0.38 -0.15 -0.55 8.46 8.11 1x57A3 ARG 63 HA -0.01 0.01 0.40 -0.75 4.34 3.98 1x57A3 ARG 63 HB2 -0.02 0.16 0.05 -0.04 1.90 2.05 1x57A3 ARG 63 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.80 1x57A3 ARG 63 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.54 1x57A3 ARG 63 HG3 -0.01 0.13 0.10 -0.04 1.67 1.84 1x57A3 ARG 63 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 1x57A3 ARG 63 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1x57A3 ALA 64 H -0.03 0.19 -0.63 -0.55 8.40 7.38 1x57A3 ALA 64 HA -0.02 0.04 0.43 -0.75 4.34 4.04 1x57A3 ALA 64 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 1x57A3 ILE 65 H -0.02 0.39 -0.03 -0.55 8.25 8.04 1x57A3 ILE 65 HA -0.01 0.17 0.57 -0.75 4.18 4.15 1x57A3 ILE 65 HB -0.01 -0.01 0.01 -0.04 1.89 1.84 1x57A3 ILE 65 HG12 -0.02 0.16 0.04 -0.04 1.49 1.64 1x57A3 ILE 65 HG13 -0.01 -0.11 -0.08 -0.04 1.21 0.97 1x57A3 ILE 65 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.72 1x57A3 ILE 65 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.68 1x57A3 GLY 66 H -0.01 0.48 0.03 -0.55 8.43 8.38 1x57A3 GLY 66 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 1x57A3 GLY 66 HA3 -0.01 0.08 0.59 -0.51 4.01 4.16 1x57A3 LEU 67 H -0.01 0.27 0.10 -0.55 8.37 8.18 1x57A3 LEU 67 HA -0.00 0.10 0.78 -0.75 4.35 4.48 1x57A3 LEU 67 HB2 -0.00 -0.06 -0.12 -0.04 1.64 1.41 1x57A3 LEU 67 HB3 -0.00 -0.02 -0.10 -0.04 1.64 1.47 1x57A3 LEU 67 HG -0.00 0.03 -0.42 -0.04 1.64 1.21 1x57A3 LEU 67 HD13 -0.00 0.03 -0.06 -0.04 0.93 0.85 1x57A3 LEU 67 HD23 -0.00 0.06 -0.29 -0.04 0.89 0.61 1x57A3 LYS 68 H -0.00 0.85 0.21 -0.55 8.42 8.92 1x57A3 LYS 68 HA -0.00 -0.01 0.53 -0.75 4.32 4.09 1x57A3 LYS 68 HB2 0.00 0.17 0.06 -0.04 1.87 2.06 1x57A3 LYS 68 HB3 0.00 0.02 -0.12 -0.04 1.79 1.65 1x57A3 LYS 68 HG2 -0.00 -0.09 -0.04 -0.04 1.46 1.28 1x57A3 LYS 68 HG3 -0.00 0.14 -0.22 -0.04 1.46 1.34 1x57A3 LYS 68 HD2 0.00 0.10 -0.07 -0.04 1.69 1.67 1x57A3 LYS 68 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 1x57A3 LYS 68 HE2 -0.00 0.11 -0.03 -0.04 2.99 3.03 1x57A3 LYS 68 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1x57A3 LEU 69 H 0.00 0.10 0.16 -0.55 8.37 8.09 1x57A3 LEU 69 HA 0.01 0.14 0.68 -0.75 4.35 4.43 1x57A3 LEU 69 HB2 -0.00 0.09 -0.01 -0.04 1.64 1.68 1x57A3 LEU 69 HB3 0.01 -0.08 0.07 -0.04 1.64 1.60 1x57A3 LEU 69 HG -0.03 -0.02 -0.16 -0.04 1.64 1.39 1x57A3 LEU 69 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1x57A3 LEU 69 HD23 -0.01 0.08 -0.46 -0.04 0.89 0.46 1x57A3 ARG 70 H 0.01 0.14 0.08 -0.55 8.46 8.13 1x57A3 ARG 70 HA 0.02 0.13 0.70 -0.75 4.34 4.43 1x57A3 ARG 70 HB2 0.01 0.00 -0.03 -0.04 1.90 1.84 1x57A3 ARG 70 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.74 1x57A3 ARG 70 HG2 0.02 0.11 -0.31 -0.04 1.67 1.44 1x57A3 ARG 70 HG3 0.01 0.01 -0.12 -0.04 1.67 1.52 1x57A3 ARG 70 HD2 0.02 0.02 0.02 -0.04 3.22 3.23 1x57A3 ARG 70 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.08 1x57A3 GLY 71 H 0.01 0.11 0.06 -0.55 8.43 8.06 1x57A3 GLY 71 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 1x57A3 GLY 71 HA3 0.01 0.15 0.54 -0.51 4.01 4.20 1x57A3 LYS 72 H 0.00 0.18 0.12 -0.55 8.42 8.17 1x57A3 LYS 72 HA 0.01 0.11 0.31 -0.75 4.32 4.00 1x57A3 LYS 72 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 1x57A3 LYS 72 HB3 0.00 0.08 0.15 -0.04 1.79 1.98 1x57A3 LYS 72 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 1x57A3 LYS 72 HG3 0.00 -0.10 0.07 -0.04 1.46 1.39 1x57A3 LYS 72 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1x57A3 LYS 72 HD3 0.00 0.02 0.03 -0.04 1.68 1.70 1x57A3 LYS 72 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1x57A3 LYS 72 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1x57A3 ASP 73 H 0.00 -0.01 -0.61 -0.55 8.40 7.23 1x57A3 ASP 73 HA 0.00 0.17 0.61 -0.75 4.63 4.66 1x57A3 ASP 73 HB2 0.00 -0.02 -0.02 -0.04 2.71 2.64 1x57A3 ASP 73 HB3 0.00 0.03 0.12 -0.04 2.70 2.81 1x57A3 ILE 74 H 0.01 0.17 -0.57 -0.55 8.25 7.30 1x57A3 ILE 74 HA 0.01 0.04 0.19 -0.75 4.18 3.66 1x57A3 ILE 74 HB 0.01 0.12 -0.11 -0.04 1.89 1.87 1x57A3 ILE 74 HG12 0.01 0.11 0.03 -0.04 1.49 1.60 1x57A3 ILE 74 HG13 0.01 -0.16 -0.29 -0.04 1.21 0.72 1x57A3 ILE 74 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1x57A3 ILE 74 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.60 1x57A3 GLY 75 H 0.00 0.57 0.25 -0.55 8.43 8.71 1x57A3 GLY 75 HA2 0.00 -0.01 0.31 -0.51 4.01 3.79 1x57A3 GLY 75 HA3 0.00 0.05 0.43 -0.51 4.01 3.98 1x57A3 LYS 76 H 0.00 0.51 -0.27 -0.55 8.42 8.10 1x57A3 LYS 76 HA 0.00 0.11 0.77 -0.75 4.32 4.45 1x57A3 LYS 76 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 1x57A3 LYS 76 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 1x57A3 LYS 76 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 1x57A3 LYS 76 HG3 0.00 -0.13 0.08 -0.04 1.46 1.37 1x57A3 LYS 76 HD2 0.00 -0.03 0.05 -0.04 1.69 1.66 1x57A3 LYS 76 HD3 0.00 0.05 0.07 -0.04 1.68 1.76 1x57A3 LYS 76 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1x57A3 LYS 76 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 1x57A3 PRO 77 HA -0.00 0.23 0.59 -0.51 4.44 4.74 1x57A3 PRO 77 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 1x57A3 PRO 77 HB3 -0.00 0.11 0.12 -0.04 2.02 2.21 1x57A3 PRO 77 HG2 -0.00 -0.04 0.05 -0.04 2.03 2.00 1x57A3 PRO 77 HG3 -0.00 0.08 0.09 -0.04 2.03 2.15 1x57A3 PRO 77 HD2 -0.00 0.04 0.23 -0.04 3.68 3.91 1x57A3 PRO 77 HD3 -0.00 0.22 0.26 -0.04 3.65 4.09 1x57A3 ILE 78 H -0.00 0.61 0.16 -0.55 8.25 8.47 1x57A3 ILE 78 HA -0.00 0.08 0.77 -0.75 4.18 4.28 1x57A3 ILE 78 HB -0.00 -0.04 -0.07 -0.04 1.89 1.74 1x57A3 ILE 78 HG12 -0.01 0.13 -0.25 -0.04 1.49 1.32 1x57A3 ILE 78 HG13 -0.01 0.00 -0.16 -0.04 1.21 1.01 1x57A3 ILE 78 HG23 -0.00 -0.01 -0.37 -0.04 0.93 0.50 1x57A3 ILE 78 HD13 -0.01 -0.00 -0.29 -0.04 0.88 0.54 1x57A3 GLU 79 H -0.00 0.15 0.08 -0.55 8.60 8.28 1x57A3 GLU 79 HA -0.00 0.03 0.25 -0.75 4.29 3.81 1x57A3 GLU 79 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 1x57A3 GLU 79 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 1x57A3 GLU 79 HG2 -0.00 -0.12 -0.54 -0.04 2.34 1.63 1x57A3 GLU 79 HG3 -0.00 0.15 -0.24 -0.04 2.34 2.20 1x57A3 LYS 80 H -0.00 -0.01 -0.86 -0.55 8.42 6.99 1x57A3 LYS 80 HA -0.00 0.06 0.18 -0.75 4.32 3.80 1x57A3 LYS 80 HB2 -0.00 0.07 0.05 -0.04 1.87 1.95 1x57A3 LYS 80 HB3 -0.00 -0.01 -0.05 -0.04 1.79 1.69 1x57A3 LYS 80 HG2 -0.00 -0.12 -0.10 -0.04 1.46 1.20 1x57A3 LYS 80 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 1x57A3 LYS 80 HD2 -0.00 0.04 0.01 -0.04 1.69 1.69 1x57A3 LYS 80 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.62 1x57A3 LYS 80 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1x57A3 LYS 80 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.87 1x57A3 GLY 81 H -0.00 0.06 -0.04 -0.55 8.43 7.90 1x57A3 GLY 81 HA2 -0.00 0.08 0.45 -0.51 4.01 4.03 1x57A3 GLY 81 HA3 -0.00 0.01 0.34 -0.51 4.01 3.85 1x57A3 PRO 82 HA -0.00 0.04 0.46 -0.51 4.44 4.43 1x57A3 PRO 82 HB2 -0.00 -0.07 0.06 -0.04 2.28 2.23 1x57A3 PRO 82 HB3 -0.00 0.13 0.17 -0.04 2.02 2.28 1x57A3 PRO 82 HG2 -0.00 0.03 0.13 -0.04 2.03 2.14 1x57A3 PRO 82 HG3 -0.00 -0.00 0.10 -0.04 2.03 2.09 1x57A3 PRO 82 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 1x57A3 PRO 82 HD3 -0.00 0.12 0.19 -0.04 3.65 3.92 1x57A3 ARG 83 H -0.00 0.44 0.17 -0.55 8.46 8.52 1x57A3 ARG 83 HA -0.00 0.02 0.55 -0.75 4.34 4.16 1x57A3 ARG 83 HB2 -0.00 0.04 -0.13 -0.04 1.90 1.77 1x57A3 ARG 83 HB3 -0.00 0.07 0.04 -0.04 1.80 1.86 1x57A3 ARG 83 HG2 -0.00 -0.01 -0.22 -0.04 1.67 1.40 1x57A3 ARG 83 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 1x57A3 ARG 83 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.18 1x57A3 ARG 83 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1x57A3 ALA 84 H -0.00 0.11 0.05 -0.55 8.40 8.02 1x57A3 ALA 84 HA -0.00 -0.05 0.35 -0.75 4.34 3.88 1x57A3 ALA 84 HB3 -0.00 0.05 0.09 -0.04 1.41 1.50 1x57A3 LYS 85 H -0.00 -0.07 -0.01 -0.55 8.42 7.78 1x57A3 LYS 85 HA -0.00 0.19 0.63 -0.75 4.32 4.38 1x57A3 LYS 85 HB2 -0.00 0.24 -0.37 -0.04 1.87 1.70 1x57A3 LYS 85 HB3 -0.00 -0.16 -0.10 -0.04 1.79 1.49 1x57A3 LYS 85 HG2 -0.00 -0.02 -0.27 -0.04 1.46 1.13 1x57A3 LYS 85 HG3 -0.00 0.06 0.01 -0.04 1.46 1.49 1x57A3 LYS 85 HD2 -0.00 0.11 -0.07 -0.04 1.69 1.68 1x57A3 LYS 85 HD3 -0.00 -0.08 -0.08 -0.04 1.68 1.47 1x57A3 LYS 85 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 1x57A3 LYS 85 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 1x57A3 SER 86 H -0.00 -0.04 0.08 -0.55 8.46 7.96 1x57A3 SER 86 HA -0.00 0.01 0.38 -0.75 4.49 4.12 1x57A3 SER 86 HB2 -0.00 0.11 0.02 -0.04 3.95 4.03 1x57A3 SER 86 HB3 -0.00 0.10 0.16 -0.04 3.93 4.14 1x57A3 GLY 87 H -0.00 0.00 -0.08 -0.55 8.43 7.81 1x57A3 GLY 87 HA2 -0.00 0.14 0.38 -0.51 4.01 4.02 1x57A3 GLY 87 HA3 -0.00 0.01 0.23 -0.51 4.01 3.75 1x57A3 PRO 88 HA -0.00 0.13 0.15 -0.51 4.44 4.21 1x57A3 PRO 88 HB2 -0.00 0.02 0.01 -0.04 2.28 2.26 1x57A3 PRO 88 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1x57A3 PRO 88 HG2 -0.00 -0.04 -0.01 -0.04 2.03 1.95 1x57A3 PRO 88 HG3 -0.00 0.06 0.04 -0.04 2.03 2.08 1x57A3 PRO 88 HD2 -0.00 0.09 0.09 -0.04 3.68 3.82 1x57A3 PRO 88 HD3 -0.00 0.17 0.13 -0.04 3.65 3.91 1x57A3 SER 89 H -0.00 -0.04 -0.58 -0.55 8.46 7.29 1x57A3 SER 89 HA -0.00 0.21 0.18 -0.75 4.49 4.12 1x57A3 SER 89 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 1x57A3 SER 89 HB3 -0.00 0.13 0.14 -0.04 3.93 4.16 1x57A3 SER 90 H -0.00 0.05 -0.05 -0.55 8.46 7.91 1x57A3 SER 90 HA -0.00 0.08 0.49 -0.75 4.49 4.31 1x57A3 SER 90 HB2 -0.00 0.17 -0.15 -0.04 3.95 3.93 1x57A3 SER 90 HB3 -0.00 -0.13 0.06 -0.04 3.93 3.82 1x57A3 GLY 91 H -0.00 0.10 0.06 -0.55 8.43 8.04 1x57A3 GLY 91 HA2 -0.00 0.07 0.24 -0.51 4.01 3.81 1x57A3 GLY 91 HA3 -0.00 0.21 0.31 -0.51 4.01 4.02