============================================================================= 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 22 1.000 -5.404 -0.644 1.266 -99.200 -91.000 TYR 44 0.840 -2.986 4.689 9.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ba3A12 SER 1 HA -0.00 0.02 0.22 -0.75 4.49 3.98 2ba3A12 SER 1 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.01 2ba3A12 SER 1 HB3 -0.00 0.00 0.09 -0.04 3.93 3.98 2ba3A12 ASP 2 H -0.00 0.18 0.13 -0.55 8.40 8.17 2ba3A12 ASP 2 HA -0.00 0.06 0.44 -0.75 4.63 4.37 2ba3A12 ASP 2 HB2 -0.00 -0.01 0.02 -0.04 2.71 2.68 2ba3A12 ASP 2 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.73 2ba3A12 SER 3 H -0.00 0.34 -0.04 -0.55 8.46 8.21 2ba3A12 SER 3 HA -0.00 0.08 0.29 -0.75 4.49 4.11 2ba3A12 SER 3 HB2 -0.00 0.15 -0.11 -0.04 3.95 3.96 2ba3A12 SER 3 HB3 -0.00 -0.04 -0.12 -0.04 3.93 3.72 2ba3A12 ALA 4 H -0.00 0.27 0.18 -0.55 8.40 8.30 2ba3A12 ALA 4 HA -0.00 0.11 0.65 -0.75 4.34 4.35 2ba3A12 ALA 4 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 2ba3A12 VAL 5 H -0.00 0.09 0.12 -0.55 8.24 7.90 2ba3A12 VAL 5 HA -0.00 0.18 0.70 -0.75 4.13 4.26 2ba3A12 VAL 5 HB 0.00 -0.01 0.14 -0.04 2.12 2.21 2ba3A12 VAL 5 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2ba3A12 VAL 5 HG23 0.00 0.00 -0.04 -0.04 0.95 0.87 2ba3A12 ARG 6 H 0.00 0.22 0.15 -0.55 8.46 8.27 2ba3A12 ARG 6 HA 0.00 0.14 0.77 -0.75 4.34 4.49 2ba3A12 ARG 6 HB2 0.00 0.00 -0.11 -0.04 1.90 1.75 2ba3A12 ARG 6 HB3 -0.00 0.08 -0.03 -0.04 1.80 1.81 2ba3A12 ARG 6 HG2 0.00 -0.04 0.11 -0.04 1.67 1.70 2ba3A12 ARG 6 HG3 0.00 0.02 -0.02 -0.04 1.67 1.62 2ba3A12 ARG 6 HD2 -0.00 0.03 -0.07 -0.04 3.22 3.14 2ba3A12 ARG 6 HD3 -0.00 0.02 -0.35 -0.04 3.22 2.85 2ba3A12 LYS 7 H 0.00 0.26 0.08 -0.55 8.42 8.21 2ba3A12 LYS 7 HA 0.00 0.10 0.86 -0.75 4.32 4.53 2ba3A12 LYS 7 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 2ba3A12 LYS 7 HB3 0.00 0.10 0.02 -0.04 1.79 1.86 2ba3A12 LYS 7 HG2 0.00 0.05 -0.04 -0.04 1.46 1.44 2ba3A12 LYS 7 HG3 0.00 -0.08 -0.28 -0.04 1.46 1.06 2ba3A12 LYS 7 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 2ba3A12 LYS 7 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 2ba3A12 LYS 7 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2ba3A12 LYS 7 HE3 0.00 0.04 -0.03 -0.04 2.99 2.97 2ba3A12 LYS 8 H 0.00 0.13 0.09 -0.55 8.42 8.09 2ba3A12 LYS 8 HA 0.00 0.06 0.52 -0.75 4.32 4.15 2ba3A12 LYS 8 HB2 0.00 0.07 0.00 -0.04 1.87 1.90 2ba3A12 LYS 8 HB3 0.00 -0.06 0.12 -0.04 1.79 1.82 2ba3A12 LYS 8 HG2 0.00 0.00 0.00 -0.04 1.46 1.43 2ba3A12 LYS 8 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 2ba3A12 LYS 8 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 2ba3A12 LYS 8 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2ba3A12 LYS 8 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 2ba3A12 LYS 8 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 2ba3A12 SER 9 H 0.00 0.13 0.18 -0.55 8.46 8.22 2ba3A12 SER 9 HA 0.00 0.12 0.39 -0.75 4.49 4.25 2ba3A12 SER 9 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2ba3A12 SER 9 HB3 0.00 0.03 0.11 -0.04 3.93 4.03 2ba3A12 GLU 10 H 0.00 0.12 -0.04 -0.55 8.60 8.13 2ba3A12 GLU 10 HA 0.00 0.12 0.72 -0.75 4.29 4.37 2ba3A12 GLU 10 HB2 0.00 0.03 -0.08 -0.04 2.09 2.00 2ba3A12 GLU 10 HB3 0.00 -0.04 -0.25 -0.04 1.99 1.66 2ba3A12 GLU 10 HG2 0.00 0.07 -0.26 -0.04 2.34 2.10 2ba3A12 GLU 10 HG3 0.00 0.10 -0.06 -0.04 2.34 2.34 2ba3A12 VAL 11 H 0.00 -0.04 0.10 -0.55 8.24 7.75 2ba3A12 VAL 11 HA 0.00 0.19 0.71 -0.75 4.13 4.27 2ba3A12 VAL 11 HB 0.00 0.08 -0.13 -0.04 2.12 2.03 2ba3A12 VAL 11 HG13 0.00 0.00 -0.01 -0.04 0.97 0.92 2ba3A12 VAL 11 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 2ba3A12 ARG 12 H 0.00 -0.02 0.12 -0.55 8.46 8.01 2ba3A12 ARG 12 HA 0.00 0.11 0.41 -0.75 4.34 4.11 2ba3A12 ARG 12 HB2 0.00 0.00 0.15 -0.04 1.90 2.01 2ba3A12 ARG 12 HB3 0.00 -0.03 0.16 -0.04 1.80 1.89 2ba3A12 ARG 12 HG2 0.00 0.03 -0.08 -0.04 1.67 1.57 2ba3A12 ARG 12 HG3 0.00 0.02 0.05 -0.04 1.67 1.70 2ba3A12 ARG 12 HD2 0.00 -0.01 0.03 -0.04 3.22 3.21 2ba3A12 ARG 12 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 2ba3A12 GLN 13 H 0.00 0.07 -0.13 -0.55 8.47 7.87 2ba3A12 GLN 13 HA 0.00 0.14 0.86 -0.75 4.36 4.61 2ba3A12 GLN 13 HB2 0.00 -0.01 0.15 -0.04 2.15 2.25 2ba3A12 GLN 13 HB3 0.00 0.13 0.06 -0.04 2.02 2.17 2ba3A12 GLN 13 HG2 0.00 0.06 -0.08 -0.04 2.40 2.34 2ba3A12 GLN 13 HG3 0.00 -0.11 -0.25 -0.04 2.39 1.99 2ba3A12 GLN 13 HE21 0.00 -0.06 0.00 -0.04 6.97 6.88 2ba3A12 GLN 13 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2ba3A12 LYS 14 H 0.00 0.24 -0.09 -0.55 8.42 8.02 2ba3A12 LYS 14 HA 0.00 0.06 0.39 -0.75 4.32 4.02 2ba3A12 LYS 14 HB2 0.00 0.00 0.01 -0.04 1.87 1.84 2ba3A12 LYS 14 HB3 0.00 0.06 -0.02 -0.04 1.79 1.80 2ba3A12 LYS 14 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 2ba3A12 LYS 14 HG3 0.00 0.01 -0.20 -0.04 1.46 1.23 2ba3A12 LYS 14 HD2 0.00 0.05 -0.00 -0.04 1.69 1.70 2ba3A12 LYS 14 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2ba3A12 LYS 14 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 2ba3A12 LYS 14 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2ba3A12 THR 15 H 0.00 -0.02 -0.18 -0.55 8.28 7.54 2ba3A12 THR 15 HA 0.01 0.15 0.71 -0.75 4.39 4.50 2ba3A12 THR 15 HB 0.01 -0.03 0.02 -0.04 4.32 4.27 2ba3A12 THR 15 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 2ba3A12 VAL 16 H 0.01 0.17 0.14 -0.55 8.24 8.00 2ba3A12 VAL 16 HA 0.01 0.17 0.72 -0.75 4.13 4.27 2ba3A12 VAL 16 HB 0.01 -0.02 0.01 -0.04 2.12 2.08 2ba3A12 VAL 16 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 2ba3A12 VAL 16 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 2ba3A12 VAL 17 H 0.01 0.27 0.04 -0.55 8.24 8.01 2ba3A12 VAL 17 HA 0.01 0.12 0.74 -0.75 4.13 4.25 2ba3A12 VAL 17 HB 0.01 0.04 -0.24 -0.04 2.12 1.88 2ba3A12 VAL 17 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.92 2ba3A12 VAL 17 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 2ba3A12 ARG 18 H 0.01 0.31 0.14 -0.55 8.46 8.38 2ba3A12 ARG 18 HA 0.00 0.14 0.51 -0.75 4.34 4.24 2ba3A12 ARG 18 HB2 0.00 0.05 -0.27 -0.04 1.90 1.64 2ba3A12 ARG 18 HB3 0.00 0.00 -0.14 -0.04 1.80 1.63 2ba3A12 ARG 18 HG2 -0.01 0.11 0.01 -0.04 1.67 1.74 2ba3A12 ARG 18 HG3 -0.01 0.02 0.13 -0.04 1.67 1.77 2ba3A12 ARG 18 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2ba3A12 ARG 18 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2ba3A12 THR 19 H -0.01 0.23 0.11 -0.55 8.28 8.07 2ba3A12 THR 19 HA 0.01 0.15 0.82 -0.75 4.39 4.62 2ba3A12 THR 19 HB -0.01 0.00 0.12 -0.04 4.32 4.39 2ba3A12 THR 19 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.07 2ba3A12 LEU 20 H 0.02 0.25 0.01 -0.55 8.37 8.10 2ba3A12 LEU 20 HA -0.15 0.15 0.87 -0.75 4.35 4.46 2ba3A12 LEU 20 HB2 0.01 -0.03 -0.09 -0.04 1.64 1.48 2ba3A12 LEU 20 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 2ba3A12 LEU 20 HG -0.03 -0.00 -0.04 -0.04 1.64 1.53 2ba3A12 LEU 20 HD13 -0.70 -0.00 -0.03 -0.04 0.93 0.15 2ba3A12 LEU 20 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 2ba3A12 ARG 21 H -0.20 0.17 0.07 -0.55 8.46 7.94 2ba3A12 ARG 21 HA -0.01 0.14 0.85 -0.75 4.34 4.56 2ba3A12 ARG 21 HB2 -0.09 0.00 0.01 -0.04 1.90 1.78 2ba3A12 ARG 21 HB3 -0.03 0.05 0.06 -0.04 1.80 1.85 2ba3A12 ARG 21 HG2 -0.02 -0.02 -0.13 -0.04 1.67 1.46 2ba3A12 ARG 21 HG3 -0.05 0.02 -0.05 -0.04 1.67 1.56 2ba3A12 ARG 21 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2ba3A12 ARG 21 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 2ba3A12 PHE 22 H 0.14 0.22 0.19 -0.55 8.34 8.34 2ba3A12 PHE 22 HA 0.01 0.15 0.72 -0.75 4.62 4.75 2ba3A12 PHE 22 HB2 0.00 0.00 -0.03 -0.04 3.15 3.09 2ba3A12 PHE 22 HB3 0.01 -0.09 0.03 -0.04 3.06 2.97 2ba3A12 PHE 22 HD2 0.01 -0.03 -0.10 -0.04 7.28 7.12 2ba3A12 PHE 22 HE2 0.02 0.02 -0.07 -0.04 7.38 7.32 2ba3A12 PHE 22 HZ 0.03 0.01 -0.08 -0.04 7.32 7.24 2ba3A12 SER 23 H 0.18 0.09 0.15 -0.55 8.46 8.33 2ba3A12 SER 23 HA 0.06 0.28 0.80 -0.75 4.49 4.87 2ba3A12 SER 23 HB2 0.06 -0.08 0.11 -0.04 3.95 4.00 2ba3A12 SER 23 HB3 0.04 0.06 0.16 -0.04 3.93 4.15 2ba3A12 PRO 24 HA 0.02 0.13 0.40 -0.51 4.44 4.49 2ba3A12 PRO 24 HB2 0.01 0.07 0.04 -0.04 2.28 2.36 2ba3A12 PRO 24 HB3 0.01 0.10 0.13 -0.04 2.02 2.22 2ba3A12 PRO 24 HG2 0.01 -0.03 0.15 -0.04 2.03 2.13 2ba3A12 PRO 24 HG3 0.01 0.13 0.11 -0.04 2.03 2.24 2ba3A12 PRO 24 HD2 0.03 0.10 0.26 -0.04 3.68 4.03 2ba3A12 PRO 24 HD3 0.03 0.22 0.23 -0.04 3.65 4.09 2ba3A12 VAL 25 H 0.02 0.19 -0.04 -0.55 8.24 7.86 2ba3A12 VAL 25 HA 0.00 0.12 0.41 -0.75 4.13 3.92 2ba3A12 VAL 25 HB 0.02 -0.01 0.05 -0.04 2.12 2.14 2ba3A12 VAL 25 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 2ba3A12 VAL 25 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 2ba3A12 GLU 26 H 0.04 0.07 -0.48 -0.55 8.60 7.69 2ba3A12 GLU 26 HA 0.03 0.15 0.54 -0.75 4.29 4.25 2ba3A12 GLU 26 HB2 0.15 -0.01 0.11 -0.04 2.09 2.30 2ba3A12 GLU 26 HB3 0.15 0.09 0.06 -0.04 1.99 2.24 2ba3A12 GLU 26 HG2 0.07 -0.13 0.00 -0.04 2.34 2.24 2ba3A12 GLU 26 HG3 0.12 0.01 0.07 -0.04 2.34 2.49 2ba3A12 ASP 27 H 0.01 0.42 -0.09 -0.55 8.40 8.19 2ba3A12 ASP 27 HA -0.15 0.05 0.49 -0.75 4.63 4.27 2ba3A12 ASP 27 HB2 0.01 0.04 0.04 -0.04 2.71 2.75 2ba3A12 ASP 27 HB3 -0.01 0.09 0.18 -0.04 2.70 2.92 2ba3A12 GLU 28 H -0.03 0.56 -0.06 -0.55 8.60 8.52 2ba3A12 GLU 28 HA -0.05 0.03 0.34 -0.75 4.29 3.85 2ba3A12 GLU 28 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 2ba3A12 GLU 28 HB3 -0.02 0.01 0.18 -0.04 1.99 2.12 2ba3A12 GLU 28 HG2 -0.02 0.03 -0.18 -0.04 2.34 2.12 2ba3A12 GLU 28 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 2ba3A12 THR 29 H -0.04 0.32 -0.30 -0.55 8.28 7.71 2ba3A12 THR 29 HA -0.05 0.05 0.44 -0.75 4.39 4.07 2ba3A12 THR 29 HB -0.03 0.06 0.16 -0.04 4.32 4.47 2ba3A12 THR 29 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.12 2ba3A12 ILE 30 H -0.12 0.51 -0.11 -0.55 8.25 7.98 2ba3A12 ILE 30 HA -0.37 0.03 0.39 -0.75 4.18 3.48 2ba3A12 ILE 30 HB -0.25 0.08 0.19 -0.04 1.89 1.86 2ba3A12 ILE 30 HG12 0.08 -0.01 0.02 -0.04 1.49 1.54 2ba3A12 ILE 30 HG13 -0.06 0.01 0.09 -0.04 1.21 1.21 2ba3A12 ILE 30 HG23 -0.33 -0.02 -0.06 -0.04 0.93 0.47 2ba3A12 ILE 30 HD13 -0.16 -0.01 -0.02 -0.04 0.88 0.65 2ba3A12 ARG 31 H -0.17 0.70 -0.20 -0.55 8.46 8.24 2ba3A12 ARG 31 HA -0.19 -0.06 0.47 -0.75 4.34 3.82 2ba3A12 ARG 31 HB2 -0.11 0.02 0.11 -0.04 1.90 1.88 2ba3A12 ARG 31 HB3 -0.09 0.09 0.13 -0.04 1.80 1.88 2ba3A12 ARG 31 HG2 -0.08 0.01 -0.11 -0.04 1.67 1.45 2ba3A12 ARG 31 HG3 -0.09 -0.08 0.06 -0.04 1.67 1.52 2ba3A12 ARG 31 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.08 2ba3A12 ARG 31 HD3 -0.05 0.02 -0.03 -0.04 3.22 3.12 2ba3A12 LYS 32 H -0.12 0.58 -0.06 -0.55 8.42 8.27 2ba3A12 LYS 32 HA -0.07 0.01 0.44 -0.75 4.32 3.94 2ba3A12 LYS 32 HB2 -0.06 0.13 0.21 -0.04 1.87 2.11 2ba3A12 LYS 32 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.69 2ba3A12 LYS 32 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.39 2ba3A12 LYS 32 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 2ba3A12 LYS 32 HD2 -0.06 -0.08 0.05 -0.04 1.69 1.56 2ba3A12 LYS 32 HD3 -0.04 0.02 0.06 -0.04 1.68 1.68 2ba3A12 LYS 32 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2ba3A12 LYS 32 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2ba3A12 LYS 33 H -0.16 0.70 -0.03 -0.55 8.42 8.37 2ba3A12 LYS 33 HA -0.04 0.02 0.42 -0.75 4.32 3.97 2ba3A12 LYS 33 HB2 -0.05 0.05 0.11 -0.04 1.87 1.94 2ba3A12 LYS 33 HB3 -0.32 0.03 0.08 -0.04 1.79 1.53 2ba3A12 LYS 33 HG2 0.27 0.00 -0.02 -0.04 1.46 1.68 2ba3A12 LYS 33 HG3 0.20 -0.01 -0.01 -0.04 1.46 1.60 2ba3A12 LYS 33 HD2 0.07 0.01 0.01 -0.04 1.69 1.73 2ba3A12 LYS 33 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 2ba3A12 LYS 33 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 2ba3A12 LYS 33 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2ba3A12 ALA 34 H -0.49 0.56 -0.16 -0.55 8.40 7.76 2ba3A12 ALA 34 HA -0.06 0.00 0.39 -0.75 4.34 3.91 2ba3A12 ALA 34 HB3 -0.34 0.01 0.11 -0.04 1.41 1.14 2ba3A12 GLU 35 H -0.12 0.62 -0.06 -0.55 8.60 8.49 2ba3A12 GLU 35 HA -0.03 -0.04 0.32 -0.75 4.29 3.79 2ba3A12 GLU 35 HB2 -0.06 0.09 0.16 -0.04 2.09 2.23 2ba3A12 GLU 35 HB3 -0.05 0.05 0.08 -0.04 1.99 2.04 2ba3A12 GLU 35 HG2 -0.02 0.02 0.02 -0.04 2.34 2.31 2ba3A12 GLU 35 HG3 -0.03 -0.07 0.04 -0.04 2.34 2.24 2ba3A12 ASP 36 H -0.04 0.51 -0.22 -0.55 8.40 8.11 2ba3A12 ASP 36 HA -0.01 0.03 0.51 -0.75 4.63 4.41 2ba3A12 ASP 36 HB2 -0.01 -0.04 0.10 -0.04 2.71 2.72 2ba3A12 ASP 36 HB3 -0.00 0.09 0.16 -0.04 2.70 2.90 2ba3A12 SER 37 H 0.02 0.56 -0.09 -0.55 8.46 8.41 2ba3A12 SER 37 HA 0.04 0.02 0.44 -0.75 4.49 4.23 2ba3A12 SER 37 HB2 0.12 0.03 0.13 -0.04 3.95 4.19 2ba3A12 SER 37 HB3 0.13 0.03 0.13 -0.04 3.93 4.19 2ba3A12 GLY 38 H 0.01 0.23 -0.82 -0.55 8.43 7.30 2ba3A12 GLY 38 HA2 0.01 0.02 0.23 -0.51 4.01 3.76 2ba3A12 GLY 38 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 2ba3A12 LEU 39 H 0.04 0.50 -0.30 -0.55 8.37 8.06 2ba3A12 LEU 39 HA 0.03 0.07 0.76 -0.75 4.35 4.46 2ba3A12 LEU 39 HB2 0.15 -0.03 0.03 -0.04 1.64 1.75 2ba3A12 LEU 39 HB3 0.08 -0.10 -0.09 -0.04 1.64 1.48 2ba3A12 LEU 39 HG 0.05 0.23 -0.22 -0.04 1.64 1.66 2ba3A12 LEU 39 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 2ba3A12 LEU 39 HD23 0.02 0.03 -0.09 -0.04 0.89 0.80 2ba3A12 THR 40 H 0.02 0.16 0.05 -0.55 8.28 7.96 2ba3A12 THR 40 HA -0.01 0.14 0.37 -0.75 4.39 4.14 2ba3A12 THR 40 HB 0.00 0.13 0.10 -0.04 4.32 4.51 2ba3A12 THR 40 HG23 0.01 -0.05 0.05 -0.04 1.22 1.19 2ba3A12 VAL 41 H -0.04 0.19 0.15 -0.55 8.24 7.99 2ba3A12 VAL 41 HA -0.06 0.13 0.33 -0.75 4.13 3.78 2ba3A12 VAL 41 HB -0.06 -0.03 0.12 -0.04 2.12 2.11 2ba3A12 VAL 41 HG13 -0.12 0.01 -0.11 -0.04 0.97 0.72 2ba3A12 VAL 41 HG23 -0.15 0.04 0.02 -0.04 0.95 0.82 2ba3A12 SER 42 H 0.01 0.07 -0.27 -0.55 8.46 7.72 2ba3A12 SER 42 HA 0.03 0.09 0.39 -0.75 4.49 4.25 2ba3A12 SER 42 HB2 0.02 0.07 -0.01 -0.04 3.95 3.99 2ba3A12 SER 42 HB3 0.02 0.03 0.07 -0.04 3.93 4.00 2ba3A12 ALA 43 H 0.04 0.11 -0.24 -0.55 8.40 7.77 2ba3A12 ALA 43 HA 0.03 0.05 0.41 -0.75 4.34 4.08 2ba3A12 ALA 43 HB3 0.03 0.02 0.03 -0.04 1.41 1.46 2ba3A12 TYR 44 H 0.15 0.62 -0.25 -0.55 8.29 8.26 2ba3A12 TYR 44 HA -0.01 0.03 0.31 -0.75 4.56 4.13 2ba3A12 TYR 44 HB2 -0.03 0.13 -0.06 -0.04 3.06 3.06 2ba3A12 TYR 44 HB3 -0.04 0.03 0.10 -0.04 2.98 3.03 2ba3A12 TYR 44 HD2 -0.04 0.04 -0.13 -0.04 7.15 6.97 2ba3A12 TYR 44 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.67 2ba3A12 ILE 45 H 0.18 0.57 -0.17 -0.55 8.25 8.28 2ba3A12 ILE 45 HA 0.06 0.00 0.30 -0.75 4.18 3.80 2ba3A12 ILE 45 HB 0.06 0.14 0.18 -0.04 1.89 2.24 2ba3A12 ILE 45 HG12 0.11 0.08 0.09 -0.04 1.49 1.73 2ba3A12 ILE 45 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.09 2ba3A12 ILE 45 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.85 2ba3A12 ILE 45 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 2ba3A12 ARG 46 H 0.03 0.41 -0.07 -0.55 8.46 8.28 2ba3A12 ARG 46 HA 0.01 0.02 0.38 -0.75 4.34 3.99 2ba3A12 ARG 46 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 2ba3A12 ARG 46 HB3 0.02 -0.02 0.11 -0.04 1.80 1.86 2ba3A12 ARG 46 HG2 0.02 0.14 0.24 -0.04 1.67 2.03 2ba3A12 ARG 46 HG3 0.00 0.04 0.03 -0.04 1.67 1.70 2ba3A12 ARG 46 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.14 2ba3A12 ARG 46 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 2ba3A12 ASN 47 H -0.03 0.67 -0.14 -0.55 8.53 8.48 2ba3A12 ASN 47 HA -0.04 -0.02 0.41 -0.75 4.76 4.36 2ba3A12 ASN 47 HB2 -0.03 -0.03 0.08 -0.04 2.88 2.85 2ba3A12 ASN 47 HB3 -0.10 0.08 0.15 -0.04 2.79 2.89 2ba3A12 ASN 47 HD21 -0.15 0.02 -0.07 -0.04 7.03 6.79 2ba3A12 ASN 47 HD22 -0.07 -0.02 -0.08 -0.04 7.74 7.53 2ba3A12 ALA 48 H -0.20 0.70 0.01 -0.55 8.40 8.37 2ba3A12 ALA 48 HA -0.15 0.05 0.40 -0.75 4.34 3.89 2ba3A12 ALA 48 HB3 -0.32 -0.01 0.09 -0.04 1.41 1.13 2ba3A12 ALA 49 H -0.06 0.46 -0.32 -0.55 8.40 7.94 2ba3A12 ALA 49 HA -0.02 0.00 0.43 -0.75 4.34 4.00 2ba3A12 ALA 49 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 2ba3A12 LEU 50 H -0.03 0.33 -0.32 -0.55 8.37 7.80 2ba3A12 LEU 50 HA -0.01 0.10 0.84 -0.75 4.35 4.53 2ba3A12 LEU 50 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 2ba3A12 LEU 50 HB3 -0.01 -0.08 -0.00 -0.04 1.64 1.50 2ba3A12 LEU 50 HG -0.01 0.10 -0.11 -0.04 1.64 1.59 2ba3A12 LEU 50 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.76 2ba3A12 LEU 50 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2ba3A12 ASN 51 H -0.04 0.45 0.03 -0.55 8.53 8.43 2ba3A12 ASN 51 HA -0.02 0.12 0.52 -0.75 4.76 4.63 2ba3A12 ASN 51 HB2 -0.05 0.08 0.08 -0.04 2.88 2.95 2ba3A12 ASN 51 HB3 -0.03 -0.05 0.06 -0.04 2.79 2.73 2ba3A12 ASN 51 HD21 -0.04 0.46 0.16 -0.04 7.03 7.57 2ba3A12 ASN 51 HD22 -0.02 -0.08 0.00 -0.04 7.74 7.60