============================================================================= 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 27.164 28.871 47.778 -99.200 -91.000 TYR 31 0.840 34.722 27.407 44.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bayB1 MET 1 HA -0.03 -0.09 0.19 -0.75 4.52 3.84 2bayB1 MET 1 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.11 2bayB1 MET 1 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.93 2bayB1 MET 1 HG2 -0.06 -0.04 -0.06 -0.04 2.63 2.43 2bayB1 MET 1 HG3 -0.06 -0.02 -0.02 -0.04 2.56 2.43 2bayB1 MET 1 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.05 2bayB1 LEU 2 H -0.05 0.05 0.03 -0.55 8.37 7.85 2bayB1 LEU 2 HA -0.04 0.17 0.16 -0.75 4.35 3.89 2bayB1 LEU 2 HB2 -0.05 -0.03 -0.06 -0.04 1.64 1.45 2bayB1 LEU 2 HB3 -0.04 -0.08 -0.23 -0.04 1.64 1.25 2bayB1 LEU 2 HG -0.02 0.34 -0.14 -0.04 1.64 1.78 2bayB1 LEU 2 HD13 -0.02 -0.04 -0.33 -0.04 0.93 0.49 2bayB1 LEU 2 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2bayB1 CYS 3 H -0.04 0.57 0.18 -0.55 8.50 8.67 2bayB1 CYS 3 HA -0.13 0.20 0.55 -0.75 4.58 4.44 2bayB1 CYS 3 HB2 0.01 0.07 0.11 -0.04 2.97 3.11 2bayB1 CYS 3 HB3 -0.01 -0.02 0.22 -0.04 2.97 3.12 2bayB1 ALA 4 H -0.51 0.47 0.35 -0.55 8.40 8.17 2bayB1 ALA 4 HA -0.16 0.15 0.35 -0.75 4.34 3.93 2bayB1 ALA 4 HB3 -0.48 0.01 0.08 -0.04 1.41 0.98 2bayB1 ILE 5 H 0.04 -0.15 -0.21 -0.55 8.25 7.38 2bayB1 ILE 5 HA 0.04 0.28 0.81 -0.75 4.18 4.56 2bayB1 ILE 5 HB 0.14 -0.20 0.10 -0.04 1.89 1.90 2bayB1 ILE 5 HG12 0.05 0.12 -0.03 -0.04 1.49 1.59 2bayB1 ILE 5 HG13 0.31 -0.07 -0.16 -0.04 1.21 1.25 2bayB1 ILE 5 HG23 0.06 0.03 -0.11 -0.04 0.93 0.87 2bayB1 ILE 5 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 2bayB1 SER 6 H 0.03 -0.12 -0.01 -0.55 8.46 7.81 2bayB1 SER 6 HA 0.02 0.26 0.54 -0.75 4.49 4.55 2bayB1 SER 6 HB2 0.02 0.09 0.08 -0.04 3.95 4.10 2bayB1 SER 6 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 2bayB1 GLY 7 H -0.02 0.37 -0.10 -0.55 8.43 8.14 2bayB1 GLY 7 HA2 -0.03 0.11 0.28 -0.51 4.01 3.86 2bayB1 GLY 7 HA3 -0.01 0.11 0.51 -0.51 4.01 4.11 2bayB1 LYS 8 H -0.01 -0.12 -0.32 -0.55 8.42 7.43 2bayB1 LYS 8 HA -0.01 0.23 0.71 -0.75 4.32 4.49 2bayB1 LYS 8 HB2 0.00 -0.14 -0.11 -0.04 1.87 1.58 2bayB1 LYS 8 HB3 0.00 0.07 0.01 -0.04 1.79 1.83 2bayB1 LYS 8 HG2 0.00 0.04 -0.14 -0.04 1.46 1.33 2bayB1 LYS 8 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.37 2bayB1 LYS 8 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.62 2bayB1 LYS 8 HD3 -0.00 0.09 -0.30 -0.04 1.68 1.44 2bayB1 LYS 8 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2bayB1 LYS 8 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2bayB1 VAL 9 H -0.01 0.15 0.08 -0.55 8.24 7.92 2bayB1 VAL 9 HA -0.01 0.24 0.59 -0.75 4.13 4.20 2bayB1 VAL 9 HB -0.00 -0.08 0.13 -0.04 2.12 2.13 2bayB1 VAL 9 HG13 -0.00 0.06 -0.10 -0.04 0.97 0.88 2bayB1 VAL 9 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 2bayB1 PRO 10 HA 0.01 -0.07 0.38 -0.51 4.44 4.26 2bayB1 PRO 10 HB2 0.02 -0.05 -0.28 -0.04 2.28 1.93 2bayB1 PRO 10 HB3 0.02 -0.16 -0.09 -0.04 2.02 1.75 2bayB1 PRO 10 HG2 0.00 0.10 -0.01 -0.04 2.03 2.08 2bayB1 PRO 10 HG3 -0.00 -0.00 -0.17 -0.04 2.03 1.82 2bayB1 PRO 10 HD2 -0.01 0.30 0.23 -0.04 3.68 4.16 2bayB1 PRO 10 HD3 -0.02 0.11 0.27 -0.04 3.65 3.97 2bayB1 ARG 11 H 0.01 0.01 0.19 -0.55 8.46 8.11 2bayB1 ARG 11 HA 0.01 0.22 0.71 -0.75 4.34 4.53 2bayB1 ARG 11 HB2 0.01 0.00 0.12 -0.04 1.90 1.99 2bayB1 ARG 11 HB3 0.01 0.00 0.18 -0.04 1.80 1.95 2bayB1 ARG 11 HG2 0.01 -0.06 -0.12 -0.04 1.67 1.46 2bayB1 ARG 11 HG3 0.01 0.05 0.02 -0.04 1.67 1.70 2bayB1 ARG 11 HD2 0.01 0.04 0.03 -0.04 3.22 3.25 2bayB1 ARG 11 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 2bayB1 ARG 12 H 0.02 -0.14 -0.07 -0.55 8.46 7.72 2bayB1 ARG 12 HA 0.02 0.36 0.88 -0.75 4.34 4.84 2bayB1 ARG 12 HB2 0.02 -0.28 0.24 -0.04 1.90 1.83 2bayB1 ARG 12 HB3 0.02 0.10 0.12 -0.04 1.80 1.99 2bayB1 ARG 12 HG2 0.01 0.24 -0.17 -0.04 1.67 1.72 2bayB1 ARG 12 HG3 0.01 -0.13 -0.22 -0.04 1.67 1.29 2bayB1 ARG 12 HD2 0.01 0.07 0.00 -0.04 3.22 3.26 2bayB1 ARG 12 HD3 0.01 0.05 -0.02 -0.04 3.22 3.21 2bayB1 PRO 13 HA 0.04 0.10 0.48 -0.51 4.44 4.55 2bayB1 PRO 13 HB2 0.02 0.04 -0.04 -0.04 2.28 2.25 2bayB1 PRO 13 HB3 0.01 0.07 0.03 -0.04 2.02 2.08 2bayB1 PRO 13 HG2 0.01 0.10 0.04 -0.04 2.03 2.14 2bayB1 PRO 13 HG3 0.01 0.07 -0.04 -0.04 2.03 2.03 2bayB1 PRO 13 HD2 0.01 0.18 0.11 -0.04 3.68 3.94 2bayB1 PRO 13 HD3 0.01 0.21 -0.36 -0.04 3.65 3.47 2bayB1 VAL 14 H 0.08 0.50 0.46 -0.55 8.24 8.73 2bayB1 VAL 14 HA 0.05 0.20 0.82 -0.75 4.13 4.44 2bayB1 VAL 14 HB 0.05 0.05 -0.08 -0.04 2.12 2.10 2bayB1 VAL 14 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 2bayB1 VAL 14 HG23 0.10 -0.01 -0.27 -0.04 0.95 0.72 2bayB1 LEU 15 H 0.06 0.69 0.28 -0.55 8.37 8.85 2bayB1 LEU 15 HA 0.15 0.31 0.97 -0.75 4.35 5.02 2bayB1 LEU 15 HB2 0.04 0.01 -0.19 -0.04 1.64 1.45 2bayB1 LEU 15 HB3 0.04 0.03 0.04 -0.04 1.64 1.71 2bayB1 LEU 15 HG 0.07 0.04 -0.21 -0.04 1.64 1.50 2bayB1 LEU 15 HD13 0.02 0.00 -0.26 -0.04 0.93 0.65 2bayB1 LEU 15 HD23 0.03 -0.04 -0.42 -0.04 0.89 0.43 2bayB1 SER 16 H 0.27 0.44 0.22 -0.55 8.46 8.84 2bayB1 SER 16 HA 0.03 0.24 0.90 -0.75 4.49 4.91 2bayB1 SER 16 HB2 -0.07 0.08 0.09 -0.04 3.95 4.02 2bayB1 SER 16 HB3 0.21 -0.04 0.20 -0.04 3.93 4.26 2bayB1 PRO 17 HA 0.03 0.13 0.46 -0.51 4.44 4.55 2bayB1 PRO 17 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 2bayB1 PRO 17 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 2bayB1 PRO 17 HG2 0.01 -0.03 0.01 -0.04 2.03 1.98 2bayB1 PRO 17 HG3 0.01 0.23 0.09 -0.04 2.03 2.32 2bayB1 PRO 17 HD2 0.01 -0.03 0.15 -0.04 3.68 3.77 2bayB1 PRO 17 HD3 0.02 0.35 0.23 -0.04 3.65 4.20 2bayB1 LYS 18 H 0.03 -0.01 -0.31 -0.55 8.42 7.57 2bayB1 LYS 18 HA 0.02 0.21 0.53 -0.75 4.32 4.32 2bayB1 LYS 18 HB2 0.02 -0.17 0.04 -0.04 1.87 1.72 2bayB1 LYS 18 HB3 0.02 0.04 -0.03 -0.04 1.79 1.78 2bayB1 LYS 18 HG2 0.01 -0.10 0.01 -0.04 1.46 1.35 2bayB1 LYS 18 HG3 0.01 0.11 -0.08 -0.04 1.46 1.45 2bayB1 LYS 18 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 2bayB1 LYS 18 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 2bayB1 LYS 18 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.86 2bayB1 LYS 18 HE3 0.01 0.09 0.09 -0.04 2.99 3.14 2bayB1 SER 19 H 0.06 -0.03 -0.05 -0.55 8.46 7.90 2bayB1 SER 19 HA 0.04 0.24 0.71 -0.75 4.49 4.72 2bayB1 SER 19 HB2 0.07 0.09 0.07 -0.04 3.95 4.15 2bayB1 SER 19 HB3 0.08 -0.15 0.05 -0.04 3.93 3.86 2bayB1 ARG 20 H 0.05 0.16 -0.32 -0.55 8.46 7.80 2bayB1 ARG 20 HA 0.04 0.07 0.25 -0.75 4.34 3.94 2bayB1 ARG 20 HB2 0.01 0.13 -0.08 -0.04 1.90 1.92 2bayB1 ARG 20 HB3 0.01 -0.04 0.15 -0.04 1.80 1.88 2bayB1 ARG 20 HG2 0.02 0.02 -0.04 -0.04 1.67 1.63 2bayB1 ARG 20 HG3 0.02 0.04 -0.37 -0.04 1.67 1.32 2bayB1 ARG 20 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 2bayB1 ARG 20 HD3 0.01 0.01 -0.04 -0.04 3.22 3.17 2bayB1 THR 21 H 0.11 0.04 -0.08 -0.55 8.28 7.80 2bayB1 THR 21 HA -0.08 0.20 0.72 -0.75 4.39 4.48 2bayB1 THR 21 HB 0.07 -0.20 -0.06 -0.04 4.32 4.09 2bayB1 THR 21 HG23 -0.45 0.03 -0.04 -0.04 1.22 0.72 2bayB1 ILE 22 H -0.20 0.21 0.19 -0.55 8.25 7.90 2bayB1 ILE 22 HA 0.01 0.33 0.83 -0.75 4.18 4.60 2bayB1 ILE 22 HB -0.12 0.10 0.06 -0.04 1.89 1.89 2bayB1 ILE 22 HG12 -0.05 0.00 -0.00 -0.04 1.49 1.40 2bayB1 ILE 22 HG13 -0.03 0.00 -0.06 -0.04 1.21 1.08 2bayB1 ILE 22 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2bayB1 ILE 22 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 2bayB1 PHE 23 H 0.16 0.71 0.43 -0.55 8.34 9.09 2bayB1 PHE 23 HA -0.01 -0.10 0.84 -0.75 4.62 4.59 2bayB1 PHE 23 HB2 -0.01 0.05 -0.09 -0.04 3.15 3.06 2bayB1 PHE 23 HB3 -0.01 -0.05 0.09 -0.04 3.06 3.04 2bayB1 PHE 23 HD2 -0.03 -0.01 -0.08 -0.04 7.28 7.11 2bayB1 PHE 23 HE2 -0.07 0.01 -0.09 -0.04 7.38 7.19 2bayB1 PHE 23 HZ -0.08 -0.03 -0.06 -0.04 7.32 7.11 2bayB1 GLU 24 H 0.13 0.03 0.20 -0.55 8.60 8.42 2bayB1 GLU 24 HA 0.06 0.16 0.71 -0.75 4.29 4.46 2bayB1 GLU 24 HB2 0.05 0.08 0.17 -0.04 2.09 2.35 2bayB1 GLU 24 HB3 0.07 -0.09 0.20 -0.04 1.99 2.14 2bayB1 GLU 24 HG2 0.03 0.11 0.05 -0.04 2.34 2.50 2bayB1 GLU 24 HG3 0.04 -0.17 -0.05 -0.04 2.34 2.12 2bayB1 LYS 25 H 0.05 0.59 0.27 -0.55 8.42 8.77 2bayB1 LYS 25 HA 0.04 0.06 0.31 -0.75 4.32 3.98 2bayB1 LYS 25 HB2 0.03 0.27 0.14 -0.04 1.87 2.27 2bayB1 LYS 25 HB3 0.02 -0.13 0.18 -0.04 1.79 1.83 2bayB1 LYS 25 HG2 0.01 -0.04 -0.26 -0.04 1.46 1.14 2bayB1 LYS 25 HG3 0.02 0.02 -0.03 -0.04 1.46 1.42 2bayB1 LYS 25 HD2 0.01 0.06 -0.03 -0.04 1.69 1.70 2bayB1 LYS 25 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2bayB1 LYS 25 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2bayB1 LYS 25 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.85 2bayB1 SER 26 H 0.03 0.10 -0.10 -0.55 8.46 7.94 2bayB1 SER 26 HA 0.02 0.12 0.34 -0.75 4.49 4.20 2bayB1 SER 26 HB2 0.02 -0.06 0.06 -0.04 3.95 3.93 2bayB1 SER 26 HB3 0.02 0.07 -0.03 -0.04 3.93 3.95 2bayB1 LEU 27 H 0.05 0.07 -0.28 -0.55 8.37 7.66 2bayB1 LEU 27 HA 0.05 0.12 0.40 -0.75 4.35 4.16 2bayB1 LEU 27 HB2 0.09 -0.05 0.13 -0.04 1.64 1.77 2bayB1 LEU 27 HB3 0.07 0.06 0.05 -0.04 1.64 1.79 2bayB1 LEU 27 HG 0.05 -0.10 0.04 -0.04 1.64 1.58 2bayB1 LEU 27 HD13 0.05 -0.00 0.02 -0.04 0.93 0.96 2bayB1 LEU 27 HD23 0.04 0.04 -0.05 -0.04 0.89 0.88 2bayB1 LEU 28 H 0.02 0.55 -0.06 -0.55 8.37 8.33 2bayB1 LEU 28 HA -0.18 0.06 0.50 -0.75 4.35 3.98 2bayB1 LEU 28 HB2 -0.34 -0.09 0.01 -0.04 1.64 1.18 2bayB1 LEU 28 HB3 -0.09 0.10 0.01 -0.04 1.64 1.62 2bayB1 LEU 28 HG -0.19 0.03 -0.26 -0.04 1.64 1.18 2bayB1 LEU 28 HD13 -0.82 -0.01 0.03 -0.04 0.93 0.09 2bayB1 LEU 28 HD23 -0.26 -0.00 -0.17 -0.04 0.89 0.42 2bayB1 GLU 29 H -0.01 0.59 -0.11 -0.55 8.60 8.52 2bayB1 GLU 29 HA -0.02 0.01 0.36 -0.75 4.29 3.89 2bayB1 GLU 29 HB2 0.00 0.07 0.13 -0.04 2.09 2.25 2bayB1 GLU 29 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.90 2bayB1 GLU 29 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2bayB1 GLU 29 HG3 -0.00 0.13 0.06 -0.04 2.34 2.49 2bayB1 GLN 30 H 0.02 0.49 -0.18 -0.55 8.47 8.25 2bayB1 GLN 30 HA -0.00 0.03 0.49 -0.75 4.36 4.13 2bayB1 GLN 30 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 2bayB1 GLN 30 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 2bayB1 GLN 30 HG2 0.04 -0.03 0.18 -0.04 2.40 2.55 2bayB1 GLN 30 HG3 0.07 0.10 0.10 -0.04 2.39 2.62 2bayB1 GLN 30 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 2bayB1 GLN 30 HE22 0.04 -0.10 -0.01 -0.04 7.69 7.58 2bayB1 TYR 31 H 0.11 0.41 -0.21 -0.55 8.29 8.05 2bayB1 TYR 31 HA -0.03 0.03 0.39 -0.75 4.56 4.19 2bayB1 TYR 31 HB2 -0.05 0.03 0.16 -0.04 3.06 3.16 2bayB1 TYR 31 HB3 -0.11 0.08 0.18 -0.04 2.98 3.08 2bayB1 TYR 31 HD2 -0.05 0.10 -0.11 -0.04 7.15 7.05 2bayB1 TYR 31 HE2 -0.01 0.02 -0.27 -0.04 6.85 6.54 2bayB1 VAL 32 H 0.05 0.51 -0.17 -0.55 8.24 8.09 2bayB1 VAL 32 HA 0.02 0.02 0.42 -0.75 4.13 3.83 2bayB1 VAL 32 HB -0.01 0.05 0.09 -0.04 2.12 2.21 2bayB1 VAL 32 HG13 -0.01 0.01 -0.27 -0.04 0.97 0.66 2bayB1 VAL 32 HG23 -0.00 0.03 -0.15 -0.04 0.95 0.78 2bayB1 LYS 33 H -0.03 0.62 -0.04 -0.55 8.42 8.42 2bayB1 LYS 33 HA -0.03 -0.01 0.42 -0.75 4.32 3.94 2bayB1 LYS 33 HB2 -0.03 0.07 0.17 -0.04 1.87 2.04 2bayB1 LYS 33 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 2bayB1 LYS 33 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 2bayB1 LYS 33 HG3 -0.02 0.10 0.10 -0.04 1.46 1.60 2bayB1 LYS 33 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 2bayB1 LYS 33 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2bayB1 LYS 33 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2bayB1 LYS 33 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.89 2bayB1 ASP 34 H -0.10 0.44 -0.27 -0.55 8.40 7.92 2bayB1 ASP 34 HA -0.08 0.02 0.46 -0.75 4.63 4.27 2bayB1 ASP 34 HB2 -0.25 0.00 0.16 -0.04 2.71 2.58 2bayB1 ASP 34 HB3 -0.16 0.00 -0.02 -0.04 2.70 2.48 2bayB1 THR 35 H -0.23 0.39 -0.00 -0.55 8.28 7.89 2bayB1 THR 35 HA -0.14 0.18 0.73 -0.75 4.39 4.41 2bayB1 THR 35 HB -0.18 -0.02 0.04 -0.04 4.32 4.11 2bayB1 THR 35 HG23 -0.66 -0.00 -0.04 -0.04 1.22 0.48 2bayB1 GLY 36 H -0.08 0.53 0.11 -0.55 8.43 8.44 2bayB1 GLY 36 HA2 -0.02 0.08 0.40 -0.51 4.01 3.95 2bayB1 GLY 36 HA3 -0.03 0.04 0.59 -0.51 4.01 4.10 2bayB1 ASN 37 H 0.01 0.13 -0.16 -0.55 8.53 7.96 2bayB1 ASN 37 HA 0.04 0.17 0.76 -0.75 4.76 4.98 2bayB1 ASN 37 HB2 0.15 -0.07 -0.27 -0.04 2.88 2.64 2bayB1 ASN 37 HB3 0.12 0.00 -0.27 -0.04 2.79 2.60 2bayB1 ASN 37 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.91 2bayB1 ASN 37 HD22 0.06 -0.09 -0.11 -0.04 7.74 7.56 2bayB1 ASP 38 H 0.05 0.72 0.06 -0.55 8.40 8.68 2bayB1 ASP 38 HA -0.05 0.14 0.65 -0.75 4.63 4.61 2bayB1 ASP 38 HB2 -0.00 0.08 0.02 -0.04 2.71 2.77 2bayB1 ASP 38 HB3 0.02 -0.07 0.11 -0.04 2.70 2.71 2bayB1 PRO 39 HA -0.43 0.18 0.31 -0.51 4.44 3.98 2bayB1 PRO 39 HB2 -0.34 0.07 -0.06 -0.04 2.28 1.92 2bayB1 PRO 39 HB3 -1.57 0.06 0.06 -0.04 2.02 0.52 2bayB1 PRO 39 HG2 -0.09 -0.00 0.00 -0.04 2.03 1.90 2bayB1 PRO 39 HG3 -0.60 0.02 0.04 -0.04 2.03 1.44 2bayB1 PRO 39 HD2 -0.32 -0.02 0.19 -0.04 3.68 3.50 2bayB1 PRO 39 HD3 -0.35 0.27 0.20 -0.04 3.65 3.72 2bayB1 ILE 40 H -0.01 -0.08 -0.32 -0.55 8.25 7.29 2bayB1 ILE 40 HA 0.00 0.26 0.78 -0.75 4.18 4.46 2bayB1 ILE 40 HB 0.07 -0.13 0.06 -0.04 1.89 1.85 2bayB1 ILE 40 HG12 0.02 0.11 -0.07 -0.04 1.49 1.51 2bayB1 ILE 40 HG13 0.12 -0.13 -0.20 -0.04 1.21 0.96 2bayB1 ILE 40 HG23 0.01 0.03 -0.11 -0.04 0.93 0.83 2bayB1 ILE 40 HD13 0.04 -0.00 -0.04 -0.04 0.88 0.84 2bayB1 THR 41 H 0.02 -0.08 -0.05 -0.55 8.28 7.62 2bayB1 THR 41 HA 0.02 0.26 0.64 -0.75 4.39 4.55 2bayB1 THR 41 HB 0.02 0.08 0.07 -0.04 4.32 4.45 2bayB1 THR 41 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 2bayB1 ASN 42 H 0.03 0.25 -0.17 -0.55 8.53 8.09 2bayB1 ASN 42 HA 0.07 0.15 0.23 -0.75 4.76 4.46 2bayB1 ASN 42 HB2 0.03 0.17 0.08 -0.04 2.88 3.12 2bayB1 ASN 42 HB3 0.04 -0.03 0.12 -0.04 2.79 2.88 2bayB1 ASN 42 HD21 0.07 0.03 -0.14 -0.04 7.03 6.96 2bayB1 ASN 42 HD22 0.10 0.02 -0.09 -0.04 7.74 7.74 2bayB1 GLU 43 H 0.03 -0.12 -0.47 -0.55 8.60 7.49 2bayB1 GLU 43 HA 0.02 0.17 0.55 -0.75 4.29 4.27 2bayB1 GLU 43 HB2 0.02 -0.15 -0.05 -0.04 2.09 1.87 2bayB1 GLU 43 HB3 0.01 0.10 0.06 -0.04 1.99 2.13 2bayB1 GLU 43 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 2bayB1 GLU 43 HG3 0.02 0.01 -0.10 -0.04 2.34 2.23 2bayB1 PRO 44 HA 0.01 0.31 0.58 -0.51 4.44 4.84 2bayB1 PRO 44 HB2 0.00 -0.06 0.02 -0.04 2.28 2.20 2bayB1 PRO 44 HB3 0.00 0.08 0.11 -0.04 2.02 2.18 2bayB1 PRO 44 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 2bayB1 PRO 44 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 2bayB1 PRO 44 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2bayB1 PRO 44 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 2bayB1 LEU 45 H 0.01 0.78 0.28 -0.55 8.37 8.90 2bayB1 LEU 45 HA 0.00 0.05 0.64 -0.75 4.35 4.29 2bayB1 LEU 45 HB2 0.00 -0.01 -0.27 -0.04 1.64 1.32 2bayB1 LEU 45 HB3 0.01 0.02 -0.34 -0.04 1.64 1.29 2bayB1 LEU 45 HG -0.02 0.06 -0.41 -0.04 1.64 1.23 2bayB1 LEU 45 HD13 -0.01 -0.05 -0.02 -0.04 0.93 0.82 2bayB1 LEU 45 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 2bayB1 SER 46 H -0.00 0.13 0.08 -0.55 8.46 8.12 2bayB1 SER 46 HA -0.01 0.28 0.87 -0.75 4.49 4.87 2bayB1 SER 46 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 2bayB1 SER 46 HB3 -0.00 0.10 0.02 -0.04 3.93 4.01 2bayB1 ILE 47 H -0.01 0.23 0.13 -0.55 8.25 8.05 2bayB1 ILE 47 HA -0.01 0.08 0.36 -0.75 4.18 3.86 2bayB1 ILE 47 HB -0.01 -0.02 0.12 -0.04 1.89 1.95 2bayB1 ILE 47 HG12 -0.01 -0.00 0.04 -0.04 1.49 1.48 2bayB1 ILE 47 HG13 -0.01 0.05 0.04 -0.04 1.21 1.24 2bayB1 ILE 47 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.80 2bayB1 ILE 47 HD13 -0.01 0.03 0.03 -0.04 0.88 0.89 2bayB1 GLU 48 H -0.00 0.02 -0.22 -0.55 8.60 7.85 2bayB1 GLU 48 HA -0.00 0.11 0.26 -0.75 4.29 3.91 2bayB1 GLU 48 HB2 -0.00 -0.05 0.01 -0.04 2.09 2.01 2bayB1 GLU 48 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 2bayB1 GLU 48 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 2bayB1 GLU 48 HG3 -0.00 0.05 0.01 -0.04 2.34 2.36 2bayB1 GLU 49 H -0.00 0.06 -0.45 -0.55 8.60 7.66 2bayB1 GLU 49 HA 0.00 0.12 0.53 -0.75 4.29 4.19 2bayB1 GLU 49 HB2 -0.00 0.07 0.09 -0.04 2.09 2.20 2bayB1 GLU 49 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 2bayB1 GLU 49 HG2 0.00 0.07 0.01 -0.04 2.34 2.38 2bayB1 GLU 49 HG3 0.00 -0.09 -0.02 -0.04 2.34 2.19 2bayB1 ILE 50 H -0.00 0.29 -0.26 -0.55 8.25 7.73 2bayB1 ILE 50 HA 0.01 0.04 0.59 -0.75 4.18 4.06 2bayB1 ILE 50 HB -0.00 0.16 0.09 -0.04 1.89 2.10 2bayB1 ILE 50 HG12 -0.04 -0.08 -0.07 -0.04 1.49 1.26 2bayB1 ILE 50 HG13 -0.02 0.07 0.00 -0.04 1.21 1.23 2bayB1 ILE 50 HG23 0.01 -0.03 -0.26 -0.04 0.93 0.61 2bayB1 ILE 50 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.69 2bayB1 VAL 51 H 0.03 0.54 0.32 -0.55 8.24 8.58 2bayB1 VAL 51 HA 0.01 0.20 0.96 -0.75 4.13 4.56 2bayB1 VAL 51 HB 0.02 -0.09 0.15 -0.04 2.12 2.16 2bayB1 VAL 51 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 2bayB1 VAL 51 HG23 0.02 0.03 -0.02 -0.04 0.95 0.93 2bayB1 GLU 52 H 0.01 0.19 0.09 -0.55 8.60 8.35 2bayB1 GLU 52 HA 0.02 0.05 0.75 -0.75 4.29 4.36 2bayB1 GLU 52 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 2bayB1 GLU 52 HB3 0.01 0.07 0.01 -0.04 1.99 2.05 2bayB1 GLU 52 HG2 0.02 -0.05 -0.09 -0.04 2.34 2.17 2bayB1 GLU 52 HG3 0.01 0.06 -0.01 -0.04 2.34 2.36 2bayB1 ILE 53 H 0.02 0.59 0.29 -0.55 8.25 8.61 2bayB1 ILE 53 HA 0.01 0.07 0.65 -0.75 4.18 4.15 2bayB1 ILE 53 HB 0.02 0.04 -0.05 -0.04 1.89 1.86 2bayB1 ILE 53 HG12 0.02 0.02 -0.18 -0.04 1.49 1.31 2bayB1 ILE 53 HG13 0.02 -0.00 -0.27 -0.04 1.21 0.92 2bayB1 ILE 53 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 2bayB1 ILE 53 HD13 0.02 -0.03 -0.30 -0.04 0.88 0.53 2bayB1 VAL 54 H 0.01 0.12 0.13 -0.55 8.24 7.94 2bayB1 VAL 54 HA 0.01 0.09 0.63 -0.75 4.13 4.11 2bayB1 VAL 54 HB 0.00 -0.03 0.14 -0.04 2.12 2.20 2bayB1 VAL 54 HG13 0.00 0.06 -0.00 -0.04 0.97 1.00 2bayB1 VAL 54 HG23 0.01 -0.00 0.03 -0.04 0.95 0.94 2bayB1 PRO 55 HA 0.00 0.07 0.50 -0.51 4.44 4.51 2bayB1 PRO 55 HB2 0.00 -0.04 -0.02 -0.04 2.28 2.18 2bayB1 PRO 55 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2bayB1 PRO 55 HG2 0.00 -0.01 0.10 -0.04 2.03 2.09 2bayB1 PRO 55 HG3 0.01 0.10 0.14 -0.04 2.03 2.23 2bayB1 PRO 55 HD2 0.01 0.02 0.27 -0.04 3.68 3.93 2bayB1 PRO 55 HD3 0.01 0.37 0.31 -0.04 3.65 4.30 2bayB1 SER 56 H 0.00 0.13 0.06 -0.55 8.46 8.10 2bayB1 SER 56 HA 0.00 0.16 0.27 -0.75 4.49 4.17 2bayB1 SER 56 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 2bayB1 SER 56 HB3 0.00 0.00 0.07 -0.04 3.93 3.96