============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 23 1.000 37.746 32.738 18.859 -99.200 -91.000 TYR 31 0.840 42.009 31.456 25.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bayA1 MET 1 HA -0.03 -0.03 0.09 -0.75 4.52 3.79 2bayA1 MET 1 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.10 2bayA1 MET 1 HB3 -0.01 -0.03 0.10 -0.04 2.03 2.05 2bayA1 MET 1 HG2 -0.02 0.01 0.03 -0.04 2.63 2.61 2bayA1 MET 1 HG3 -0.01 -0.00 0.01 -0.04 2.56 2.52 2bayA1 MET 1 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 2bayA1 LEU 2 H -0.04 0.19 0.03 -0.55 8.37 8.00 2bayA1 LEU 2 HA -0.02 0.13 0.52 -0.75 4.35 4.22 2bayA1 LEU 2 HB2 -0.04 0.00 -0.11 -0.04 1.64 1.46 2bayA1 LEU 2 HB3 -0.03 -0.06 -0.36 -0.04 1.64 1.15 2bayA1 LEU 2 HG -0.02 0.00 -0.13 -0.04 1.64 1.45 2bayA1 LEU 2 HD13 -0.02 0.04 -0.05 -0.04 0.93 0.86 2bayA1 LEU 2 HD23 -0.01 0.02 -0.27 -0.04 0.89 0.58 2bayA1 CYS 3 H -0.02 0.61 0.14 -0.55 8.50 8.68 2bayA1 CYS 3 HA -0.11 0.18 0.38 -0.75 4.58 4.28 2bayA1 CYS 3 HB2 0.02 0.06 0.08 -0.04 2.97 3.09 2bayA1 CYS 3 HB3 0.01 -0.05 0.17 -0.04 2.97 3.06 2bayA1 ALA 4 H -0.44 0.44 0.37 -0.55 8.40 8.22 2bayA1 ALA 4 HA -0.15 0.15 0.29 -0.75 4.34 3.87 2bayA1 ALA 4 HB3 -0.46 0.00 0.09 -0.04 1.41 1.00 2bayA1 ILE 5 H 0.01 -0.16 -0.23 -0.55 8.25 7.31 2bayA1 ILE 5 HA 0.07 0.28 0.80 -0.75 4.18 4.58 2bayA1 ILE 5 HB 0.18 -0.21 0.13 -0.04 1.89 1.95 2bayA1 ILE 5 HG12 0.43 -0.12 -0.04 -0.04 1.49 1.73 2bayA1 ILE 5 HG13 0.44 0.02 -0.05 -0.04 1.21 1.58 2bayA1 ILE 5 HG23 0.17 0.03 -0.12 -0.04 0.93 0.97 2bayA1 ILE 5 HD13 0.14 0.05 -0.12 -0.04 0.88 0.91 2bayA1 SER 6 H 0.06 -0.11 0.02 -0.55 8.46 7.88 2bayA1 SER 6 HA 0.04 0.19 0.39 -0.75 4.49 4.35 2bayA1 SER 6 HB2 0.03 0.09 0.08 -0.04 3.95 4.11 2bayA1 SER 6 HB3 0.05 -0.07 0.10 -0.04 3.93 3.98 2bayA1 GLY 7 H -0.01 0.32 -0.26 -0.55 8.43 7.93 2bayA1 GLY 7 HA2 -0.02 0.13 0.21 -0.51 4.01 3.82 2bayA1 GLY 7 HA3 -0.00 0.11 0.39 -0.51 4.01 4.00 2bayA1 LYS 8 H 0.00 -0.11 -0.29 -0.55 8.42 7.48 2bayA1 LYS 8 HA -0.00 0.24 0.77 -0.75 4.32 4.57 2bayA1 LYS 8 HB2 0.01 -0.13 -0.14 -0.04 1.87 1.57 2bayA1 LYS 8 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 2bayA1 LYS 8 HG2 0.00 0.00 -0.15 -0.04 1.46 1.28 2bayA1 LYS 8 HG3 0.01 0.00 -0.23 -0.04 1.46 1.20 2bayA1 LYS 8 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.54 2bayA1 LYS 8 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2bayA1 LYS 8 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 2bayA1 LYS 8 HE3 0.01 0.05 -0.01 -0.04 2.99 2.99 2bayA1 VAL 9 H -0.00 0.16 0.10 -0.55 8.24 7.95 2bayA1 VAL 9 HA -0.00 0.23 0.65 -0.75 4.13 4.26 2bayA1 VAL 9 HB 0.00 -0.06 0.12 -0.04 2.12 2.14 2bayA1 VAL 9 HG13 0.00 0.05 -0.07 -0.04 0.97 0.91 2bayA1 VAL 9 HG23 -0.00 0.02 0.02 -0.04 0.95 0.94 2bayA1 PRO 10 HA 0.02 -0.07 0.38 -0.51 4.44 4.25 2bayA1 PRO 10 HB2 0.03 0.07 -0.19 -0.04 2.28 2.15 2bayA1 PRO 10 HB3 0.04 -0.16 -0.08 -0.04 2.02 1.78 2bayA1 PRO 10 HG2 0.02 0.09 -0.11 -0.04 2.03 1.99 2bayA1 PRO 10 HG3 0.02 -0.14 -0.14 -0.04 2.03 1.72 2bayA1 PRO 10 HD2 0.00 0.18 0.18 -0.04 3.68 4.00 2bayA1 PRO 10 HD3 -0.00 0.24 0.36 -0.04 3.65 4.21 2bayA1 ARG 11 H 0.02 0.04 0.17 -0.55 8.46 8.14 2bayA1 ARG 11 HA 0.01 0.17 0.68 -0.75 4.34 4.45 2bayA1 ARG 11 HB2 0.02 0.00 0.14 -0.04 1.90 2.01 2bayA1 ARG 11 HB3 0.01 0.00 0.08 -0.04 1.80 1.85 2bayA1 ARG 11 HG2 0.01 0.10 0.06 -0.04 1.67 1.79 2bayA1 ARG 11 HG3 0.01 -0.06 0.10 -0.04 1.67 1.68 2bayA1 ARG 11 HD2 0.01 0.03 0.03 -0.04 3.22 3.24 2bayA1 ARG 11 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 2bayA1 ARG 12 H 0.03 -0.09 -0.08 -0.55 8.46 7.76 2bayA1 ARG 12 HA 0.02 0.36 0.87 -0.75 4.34 4.83 2bayA1 ARG 12 HB2 0.02 -0.28 0.24 -0.04 1.90 1.84 2bayA1 ARG 12 HB3 0.02 0.11 0.09 -0.04 1.80 1.99 2bayA1 ARG 12 HG2 0.01 0.24 -0.20 -0.04 1.67 1.68 2bayA1 ARG 12 HG3 0.01 -0.13 -0.20 -0.04 1.67 1.31 2bayA1 ARG 12 HD2 0.01 0.07 -0.00 -0.04 3.22 3.26 2bayA1 ARG 12 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 2bayA1 PRO 13 HA 0.05 0.09 0.53 -0.51 4.44 4.60 2bayA1 PRO 13 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 2bayA1 PRO 13 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 2bayA1 PRO 13 HG2 0.02 0.08 0.05 -0.04 2.03 2.13 2bayA1 PRO 13 HG3 0.01 0.06 -0.01 -0.04 2.03 2.06 2bayA1 PRO 13 HD2 0.02 0.16 0.12 -0.04 3.68 3.94 2bayA1 PRO 13 HD3 0.02 0.26 -0.26 -0.04 3.65 3.62 2bayA1 VAL 14 H 0.09 0.53 0.46 -0.55 8.24 8.76 2bayA1 VAL 14 HA 0.05 0.22 0.82 -0.75 4.13 4.46 2bayA1 VAL 14 HB 0.05 0.06 -0.06 -0.04 2.12 2.13 2bayA1 VAL 14 HG13 0.04 0.01 -0.18 -0.04 0.97 0.79 2bayA1 VAL 14 HG23 0.11 -0.01 -0.25 -0.04 0.95 0.76 2bayA1 LEU 15 H 0.06 0.73 0.28 -0.55 8.37 8.89 2bayA1 LEU 15 HA 0.15 0.28 1.00 -0.75 4.35 5.03 2bayA1 LEU 15 HB2 0.05 0.01 -0.16 -0.04 1.64 1.49 2bayA1 LEU 15 HB3 0.05 0.02 0.04 -0.04 1.64 1.70 2bayA1 LEU 15 HG 0.08 0.06 -0.20 -0.04 1.64 1.53 2bayA1 LEU 15 HD13 0.02 -0.00 -0.26 -0.04 0.93 0.65 2bayA1 LEU 15 HD23 0.04 -0.03 -0.40 -0.04 0.89 0.45 2bayA1 SER 16 H 0.26 0.48 0.20 -0.55 8.46 8.86 2bayA1 SER 16 HA 0.04 0.22 0.87 -0.75 4.49 4.86 2bayA1 SER 16 HB2 0.00 0.07 0.09 -0.04 3.95 4.07 2bayA1 SER 16 HB3 0.25 -0.04 0.19 -0.04 3.93 4.29 2bayA1 PRO 17 HA 0.03 0.13 0.48 -0.51 4.44 4.56 2bayA1 PRO 17 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 2bayA1 PRO 17 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 2bayA1 PRO 17 HG2 0.01 -0.04 0.04 -0.04 2.03 1.99 2bayA1 PRO 17 HG3 0.01 0.27 0.10 -0.04 2.03 2.37 2bayA1 PRO 17 HD2 0.01 -0.03 0.17 -0.04 3.68 3.78 2bayA1 PRO 17 HD3 0.02 0.33 0.24 -0.04 3.65 4.20 2bayA1 LYS 18 H 0.02 0.01 -0.26 -0.55 8.42 7.64 2bayA1 LYS 18 HA 0.01 0.19 0.51 -0.75 4.32 4.29 2bayA1 LYS 18 HB2 0.01 -0.17 0.06 -0.04 1.87 1.74 2bayA1 LYS 18 HB3 0.01 0.05 -0.00 -0.04 1.79 1.80 2bayA1 LYS 18 HG2 0.00 -0.11 0.03 -0.04 1.46 1.35 2bayA1 LYS 18 HG3 -0.00 0.15 -0.07 -0.04 1.46 1.50 2bayA1 LYS 18 HD2 0.00 0.05 -0.00 -0.04 1.69 1.70 2bayA1 LYS 18 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.56 2bayA1 LYS 18 HE2 0.00 -0.08 -0.01 -0.04 2.99 2.85 2bayA1 LYS 18 HE3 -0.00 0.19 0.10 -0.04 2.99 3.23 2bayA1 SER 19 H 0.06 -0.03 -0.06 -0.55 8.46 7.89 2bayA1 SER 19 HA 0.03 0.24 0.65 -0.75 4.49 4.66 2bayA1 SER 19 HB2 0.06 0.09 0.07 -0.04 3.95 4.14 2bayA1 SER 19 HB3 0.07 -0.11 0.04 -0.04 3.93 3.89 2bayA1 ARG 20 H 0.05 0.13 -0.44 -0.55 8.46 7.65 2bayA1 ARG 20 HA 0.03 0.07 0.26 -0.75 4.34 3.95 2bayA1 ARG 20 HB2 0.01 0.11 -0.09 -0.04 1.90 1.89 2bayA1 ARG 20 HB3 0.01 -0.04 0.16 -0.04 1.80 1.88 2bayA1 ARG 20 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.63 2bayA1 ARG 20 HG3 0.02 0.08 -0.28 -0.04 1.67 1.45 2bayA1 ARG 20 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 2bayA1 ARG 20 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 2bayA1 THR 21 H 0.09 0.03 -0.15 -0.55 8.28 7.71 2bayA1 THR 21 HA -0.07 0.20 0.82 -0.75 4.39 4.59 2bayA1 THR 21 HB 0.03 -0.20 -0.05 -0.04 4.32 4.06 2bayA1 THR 21 HG23 -0.42 0.04 -0.02 -0.04 1.22 0.77 2bayA1 ILE 22 H -0.16 0.22 0.18 -0.55 8.25 7.95 2bayA1 ILE 22 HA 0.02 0.30 0.80 -0.75 4.18 4.55 2bayA1 ILE 22 HB -0.10 0.13 0.01 -0.04 1.89 1.89 2bayA1 ILE 22 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.34 2bayA1 ILE 22 HG13 -0.03 0.05 -0.04 -0.04 1.21 1.15 2bayA1 ILE 22 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 2bayA1 ILE 22 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 2bayA1 PHE 23 H 0.17 0.71 0.40 -0.55 8.34 9.08 2bayA1 PHE 23 HA 0.02 -0.09 0.85 -0.75 4.62 4.64 2bayA1 PHE 23 HB2 0.02 0.04 -0.10 -0.04 3.15 3.07 2bayA1 PHE 23 HB3 0.04 -0.01 0.04 -0.04 3.06 3.09 2bayA1 PHE 23 HD2 0.03 -0.00 -0.10 -0.04 7.28 7.17 2bayA1 PHE 23 HE2 -0.03 0.00 -0.07 -0.04 7.38 7.24 2bayA1 PHE 23 HZ -0.05 -0.04 -0.05 -0.04 7.32 7.14 2bayA1 GLU 24 H 0.16 0.04 0.19 -0.55 8.60 8.43 2bayA1 GLU 24 HA 0.07 0.16 0.73 -0.75 4.29 4.50 2bayA1 GLU 24 HB2 0.07 0.08 0.17 -0.04 2.09 2.36 2bayA1 GLU 24 HB3 0.10 -0.07 0.18 -0.04 1.99 2.16 2bayA1 GLU 24 HG2 0.04 0.11 0.03 -0.04 2.34 2.48 2bayA1 GLU 24 HG3 0.05 -0.18 -0.13 -0.04 2.34 2.04 2bayA1 LYS 25 H 0.05 0.53 0.27 -0.55 8.42 8.72 2bayA1 LYS 25 HA 0.05 0.06 0.17 -0.75 4.32 3.84 2bayA1 LYS 25 HB2 0.03 0.25 0.11 -0.04 1.87 2.22 2bayA1 LYS 25 HB3 0.02 -0.12 0.17 -0.04 1.79 1.83 2bayA1 LYS 25 HG2 0.01 -0.04 -0.27 -0.04 1.46 1.12 2bayA1 LYS 25 HG3 0.01 -0.00 -0.05 -0.04 1.46 1.39 2bayA1 LYS 25 HD2 0.01 0.05 -0.04 -0.04 1.69 1.67 2bayA1 LYS 25 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 2bayA1 LYS 25 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 2bayA1 LYS 25 HE3 0.00 -0.05 -0.07 -0.04 2.99 2.83 2bayA1 SER 26 H 0.03 0.10 -0.07 -0.55 8.46 7.97 2bayA1 SER 26 HA -0.00 0.11 0.36 -0.75 4.49 4.21 2bayA1 SER 26 HB2 0.01 -0.05 0.08 -0.04 3.95 3.96 2bayA1 SER 26 HB3 -0.01 0.07 0.01 -0.04 3.93 3.96 2bayA1 LEU 27 H 0.05 0.07 -0.30 -0.55 8.37 7.65 2bayA1 LEU 27 HA -0.01 0.11 0.42 -0.75 4.35 4.11 2bayA1 LEU 27 HB2 0.15 -0.02 0.15 -0.04 1.64 1.89 2bayA1 LEU 27 HB3 0.18 0.04 0.02 -0.04 1.64 1.84 2bayA1 LEU 27 HG 0.05 -0.06 0.02 -0.04 1.64 1.61 2bayA1 LEU 27 HD13 0.09 -0.02 0.04 -0.04 0.93 1.01 2bayA1 LEU 27 HD23 0.02 0.04 0.00 -0.04 0.89 0.91 2bayA1 LEU 28 H 0.05 0.50 -0.06 -0.55 8.37 8.32 2bayA1 LEU 28 HA -0.09 0.06 0.60 -0.75 4.35 4.16 2bayA1 LEU 28 HB2 -0.35 -0.07 0.00 -0.04 1.64 1.18 2bayA1 LEU 28 HB3 -0.09 0.11 -0.01 -0.04 1.64 1.61 2bayA1 LEU 28 HG -0.20 0.02 -0.26 -0.04 1.64 1.16 2bayA1 LEU 28 HD13 -0.90 -0.01 0.03 -0.04 0.93 0.01 2bayA1 LEU 28 HD23 -0.21 -0.00 -0.17 -0.04 0.89 0.47 2bayA1 GLU 29 H -0.02 0.60 -0.11 -0.55 8.60 8.53 2bayA1 GLU 29 HA -0.03 -0.00 0.40 -0.75 4.29 3.90 2bayA1 GLU 29 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 2bayA1 GLU 29 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.93 2bayA1 GLU 29 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.24 2bayA1 GLU 29 HG3 -0.01 0.16 0.03 -0.04 2.34 2.48 2bayA1 GLN 30 H -0.05 0.47 -0.25 -0.55 8.47 8.09 2bayA1 GLN 30 HA -0.07 0.02 0.41 -0.75 4.36 3.96 2bayA1 GLN 30 HB2 -0.10 0.06 0.15 -0.04 2.15 2.23 2bayA1 GLN 30 HB3 -0.24 0.09 0.18 -0.04 2.02 2.01 2bayA1 GLN 30 HG2 -0.23 0.01 -0.13 -0.04 2.40 2.01 2bayA1 GLN 30 HG3 -0.11 -0.02 0.04 -0.04 2.39 2.25 2bayA1 GLN 30 HE21 -0.13 -0.01 -0.02 -0.04 6.97 6.77 2bayA1 GLN 30 HE22 -0.16 0.01 -0.03 -0.04 7.69 7.47 2bayA1 TYR 31 H -0.04 0.38 -0.11 -0.55 8.29 7.96 2bayA1 TYR 31 HA -0.03 0.03 0.45 -0.75 4.56 4.25 2bayA1 TYR 31 HB2 -0.12 0.09 0.21 -0.04 3.06 3.21 2bayA1 TYR 31 HB3 -0.07 0.07 0.02 -0.04 2.98 2.95 2bayA1 TYR 31 HD2 -0.04 0.04 0.04 -0.04 7.15 7.15 2bayA1 TYR 31 HE2 0.03 -0.04 -0.02 -0.04 6.85 6.79 2bayA1 VAL 32 H 0.03 0.51 -0.15 -0.55 8.24 8.08 2bayA1 VAL 32 HA 0.01 -0.01 0.37 -0.75 4.13 3.74 2bayA1 VAL 32 HB -0.02 0.01 0.06 -0.04 2.12 2.13 2bayA1 VAL 32 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.70 2bayA1 VAL 32 HG23 -0.06 0.03 -0.20 -0.04 0.95 0.68 2bayA1 LYS 33 H -0.01 0.69 -0.07 -0.55 8.42 8.48 2bayA1 LYS 33 HA -0.01 -0.01 0.46 -0.75 4.32 4.01 2bayA1 LYS 33 HB2 -0.03 0.10 0.18 -0.04 1.87 2.08 2bayA1 LYS 33 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.75 2bayA1 LYS 33 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 2bayA1 LYS 33 HG3 -0.02 0.09 0.09 -0.04 1.46 1.58 2bayA1 LYS 33 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 2bayA1 LYS 33 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.55 2bayA1 LYS 33 HE2 -0.03 -0.06 -0.22 -0.04 2.99 2.64 2bayA1 LYS 33 HE3 -0.03 0.06 -0.04 -0.04 2.99 2.95 2bayA1 ASP 34 H -0.01 0.40 -0.23 -0.55 8.40 8.01 2bayA1 ASP 34 HA -0.01 0.04 0.37 -0.75 4.63 4.27 2bayA1 ASP 34 HB2 -0.04 -0.02 0.10 -0.04 2.71 2.71 2bayA1 ASP 34 HB3 0.00 0.04 0.15 -0.04 2.70 2.85 2bayA1 THR 35 H 0.03 0.46 0.03 -0.55 8.28 8.25 2bayA1 THR 35 HA 0.02 0.21 0.95 -0.75 4.39 4.81 2bayA1 THR 35 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 2bayA1 THR 35 HG23 0.09 -0.00 -0.07 -0.04 1.22 1.19 2bayA1 GLY 36 H 0.01 0.42 0.13 -0.55 8.43 8.45 2bayA1 GLY 36 HA2 -0.00 0.10 0.44 -0.51 4.01 4.04 2bayA1 GLY 36 HA3 -0.00 0.02 0.53 -0.51 4.01 4.05 2bayA1 ASN 37 H 0.01 0.13 -0.26 -0.55 8.53 7.86 2bayA1 ASN 37 HA -0.02 0.16 0.87 -0.75 4.76 5.03 2bayA1 ASN 37 HB2 -0.01 -0.07 -0.23 -0.04 2.88 2.53 2bayA1 ASN 37 HB3 -0.02 0.00 -0.30 -0.04 2.79 2.43 2bayA1 ASN 37 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.90 2bayA1 ASN 37 HD22 0.00 -0.10 -0.12 -0.04 7.74 7.49 2bayA1 ASP 38 H -0.03 0.74 0.06 -0.55 8.40 8.62 2bayA1 ASP 38 HA -0.12 0.10 0.59 -0.75 4.63 4.45 2bayA1 ASP 38 HB2 -0.03 0.07 0.05 -0.04 2.71 2.76 2bayA1 ASP 38 HB3 -0.02 -0.07 0.11 -0.04 2.70 2.69 2bayA1 PRO 39 HA -0.19 0.18 0.33 -0.51 4.44 4.26 2bayA1 PRO 39 HB2 -0.57 0.06 -0.01 -0.04 2.28 1.72 2bayA1 PRO 39 HB3 -1.06 0.06 0.07 -0.04 2.02 1.04 2bayA1 PRO 39 HG2 -0.08 0.00 -0.01 -0.04 2.03 1.91 2bayA1 PRO 39 HG3 -0.53 0.02 0.05 -0.04 2.03 1.53 2bayA1 PRO 39 HD2 -0.28 -0.02 0.21 -0.04 3.68 3.55 2bayA1 PRO 39 HD3 -0.27 0.28 0.23 -0.04 3.65 3.85 2bayA1 ILE 40 H 0.01 -0.04 -0.25 -0.55 8.25 7.42 2bayA1 ILE 40 HA -0.01 0.22 0.72 -0.75 4.18 4.36 2bayA1 ILE 40 HB 0.08 -0.11 0.07 -0.04 1.89 1.88 2bayA1 ILE 40 HG12 0.22 -0.13 -0.09 -0.04 1.49 1.45 2bayA1 ILE 40 HG13 0.10 0.01 -0.03 -0.04 1.21 1.25 2bayA1 ILE 40 HG23 0.01 0.03 -0.07 -0.04 0.93 0.86 2bayA1 ILE 40 HD13 0.01 0.04 -0.07 -0.04 0.88 0.82 2bayA1 THR 41 H 0.00 -0.07 -0.11 -0.55 8.28 7.55 2bayA1 THR 41 HA -0.00 0.29 0.70 -0.75 4.39 4.62 2bayA1 THR 41 HB 0.00 0.08 0.07 -0.04 4.32 4.43 2bayA1 THR 41 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 2bayA1 ASN 42 H -0.03 0.29 -0.18 -0.55 8.53 8.06 2bayA1 ASN 42 HA -0.02 0.13 0.21 -0.75 4.76 4.32 2bayA1 ASN 42 HB2 -0.01 -0.01 -0.18 -0.04 2.88 2.64 2bayA1 ASN 42 HB3 -0.01 0.15 0.17 -0.04 2.79 3.06 2bayA1 ASN 42 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 2bayA1 ASN 42 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 2bayA1 GLU 43 H -0.01 -0.12 -0.44 -0.55 8.60 7.48 2bayA1 GLU 43 HA -0.00 0.18 0.57 -0.75 4.29 4.29 2bayA1 GLU 43 HB2 -0.00 -0.18 0.00 -0.04 2.09 1.87 2bayA1 GLU 43 HB3 -0.00 0.11 0.06 -0.04 1.99 2.11 2bayA1 GLU 43 HG2 -0.00 0.05 -0.00 -0.04 2.34 2.35 2bayA1 GLU 43 HG3 -0.00 0.03 -0.10 -0.04 2.34 2.23 2bayA1 PRO 44 HA -0.01 0.31 0.67 -0.51 4.44 4.90 2bayA1 PRO 44 HB2 -0.00 -0.07 0.01 -0.04 2.28 2.17 2bayA1 PRO 44 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2bayA1 PRO 44 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 2bayA1 PRO 44 HG3 -0.00 0.09 0.11 -0.04 2.03 2.18 2bayA1 PRO 44 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 2bayA1 PRO 44 HD3 -0.00 0.20 0.25 -0.04 3.65 4.05 2bayA1 LEU 45 H -0.01 0.85 0.22 -0.55 8.37 8.88 2bayA1 LEU 45 HA -0.01 0.06 0.64 -0.75 4.35 4.28 2bayA1 LEU 45 HB2 -0.03 0.00 -0.22 -0.04 1.64 1.36 2bayA1 LEU 45 HB3 -0.04 -0.02 -0.31 -0.04 1.64 1.23 2bayA1 LEU 45 HG -0.04 0.08 -0.39 -0.04 1.64 1.25 2bayA1 LEU 45 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.80 2bayA1 LEU 45 HD23 -0.09 -0.03 -0.13 -0.04 0.89 0.60 2bayA1 SER 46 H -0.01 0.12 0.09 -0.55 8.46 8.12 2bayA1 SER 46 HA -0.01 0.28 0.88 -0.75 4.49 4.88 2bayA1 SER 46 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 2bayA1 SER 46 HB3 -0.01 0.12 0.03 -0.04 3.93 4.03 2bayA1 ILE 47 H -0.01 0.23 0.13 -0.55 8.25 8.04 2bayA1 ILE 47 HA -0.02 0.08 0.33 -0.75 4.18 3.83 2bayA1 ILE 47 HB -0.01 -0.02 0.12 -0.04 1.89 1.94 2bayA1 ILE 47 HG12 -0.01 0.00 0.04 -0.04 1.49 1.48 2bayA1 ILE 47 HG13 -0.01 0.05 0.02 -0.04 1.21 1.23 2bayA1 ILE 47 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.79 2bayA1 ILE 47 HD13 -0.02 0.01 0.00 -0.04 0.88 0.84 2bayA1 GLU 48 H -0.01 0.04 -0.16 -0.55 8.60 7.92 2bayA1 GLU 48 HA -0.00 0.13 0.35 -0.75 4.29 4.02 2bayA1 GLU 48 HB2 -0.00 -0.04 0.01 -0.04 2.09 2.02 2bayA1 GLU 48 HB3 -0.00 0.07 0.04 -0.04 1.99 2.06 2bayA1 GLU 48 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 2bayA1 GLU 48 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 2bayA1 GLU 49 H -0.01 0.09 -0.50 -0.55 8.60 7.64 2bayA1 GLU 49 HA 0.00 0.13 0.52 -0.75 4.29 4.19 2bayA1 GLU 49 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 2bayA1 GLU 49 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 2bayA1 GLU 49 HG2 -0.00 0.07 0.00 -0.04 2.34 2.37 2bayA1 GLU 49 HG3 -0.00 -0.09 -0.04 -0.04 2.34 2.17 2bayA1 ILE 50 H -0.01 0.25 -0.24 -0.55 8.25 7.71 2bayA1 ILE 50 HA 0.00 0.02 0.51 -0.75 4.18 3.96 2bayA1 ILE 50 HB -0.00 0.16 0.09 -0.04 1.89 2.09 2bayA1 ILE 50 HG12 -0.04 -0.08 -0.08 -0.04 1.49 1.25 2bayA1 ILE 50 HG13 -0.02 0.11 0.01 -0.04 1.21 1.27 2bayA1 ILE 50 HG23 0.01 -0.03 -0.25 -0.04 0.93 0.62 2bayA1 ILE 50 HD13 -0.04 -0.02 -0.10 -0.04 0.88 0.68 2bayA1 VAL 51 H 0.03 0.59 0.32 -0.55 8.24 8.63 2bayA1 VAL 51 HA 0.01 0.19 0.90 -0.75 4.13 4.48 2bayA1 VAL 51 HB 0.03 -0.10 0.18 -0.04 2.12 2.18 2bayA1 VAL 51 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2bayA1 VAL 51 HG23 0.02 0.03 -0.01 -0.04 0.95 0.94 2bayA1 GLU 52 H 0.01 0.21 0.06 -0.55 8.60 8.34 2bayA1 GLU 52 HA 0.03 0.05 0.70 -0.75 4.29 4.31 2bayA1 GLU 52 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 2bayA1 GLU 52 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 2bayA1 GLU 52 HG2 0.02 -0.05 -0.08 -0.04 2.34 2.19 2bayA1 GLU 52 HG3 0.01 0.07 -0.04 -0.04 2.34 2.34 2bayA1 ILE 53 H 0.02 0.52 0.28 -0.55 8.25 8.53 2bayA1 ILE 53 HA 0.01 0.06 0.64 -0.75 4.18 4.14 2bayA1 ILE 53 HB 0.02 0.07 -0.03 -0.04 1.89 1.91 2bayA1 ILE 53 HG12 0.02 0.01 -0.15 -0.04 1.49 1.33 2bayA1 ILE 53 HG13 0.03 0.02 -0.26 -0.04 1.21 0.96 2bayA1 ILE 53 HG23 0.01 0.00 -0.23 -0.04 0.93 0.68 2bayA1 ILE 53 HD13 0.03 -0.03 -0.29 -0.04 0.88 0.55 2bayA1 VAL 54 H 0.01 0.11 0.12 -0.55 8.24 7.92 2bayA1 VAL 54 HA 0.01 0.09 0.51 -0.75 4.13 3.98 2bayA1 VAL 54 HB 0.01 -0.03 0.13 -0.04 2.12 2.19 2bayA1 VAL 54 HG13 0.01 0.06 -0.04 -0.04 0.97 0.95 2bayA1 VAL 54 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2bayA1 PRO 55 HA 0.01 0.06 0.40 -0.51 4.44 4.40 2bayA1 PRO 55 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.20 2bayA1 PRO 55 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 2bayA1 PRO 55 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 2bayA1 PRO 55 HG3 0.01 0.09 0.14 -0.04 2.03 2.23 2bayA1 PRO 55 HD2 0.01 0.04 0.22 -0.04 3.68 3.90 2bayA1 PRO 55 HD3 0.01 0.26 0.32 -0.04 3.65 4.20 2bayA1 SER 56 H 0.00 0.12 0.07 -0.55 8.46 8.10 2bayA1 SER 56 HA 0.00 0.16 0.29 -0.75 4.49 4.20 2bayA1 SER 56 HB2 0.00 -0.01 0.09 -0.04 3.95 4.00 2bayA1 SER 56 HB3 0.00 0.01 0.07 -0.04 3.93 3.97