============================================================================= 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 -5.512 -0.405 1.690 -99.200 -91.000 TYR 44 0.840 -2.933 4.763 9.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ba3A19 SER 1 HA -0.00 -0.11 0.23 -0.75 4.49 3.86 2ba3A19 SER 1 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.91 2ba3A19 SER 1 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.94 2ba3A19 ASP 2 H -0.00 0.08 0.10 -0.55 8.40 8.04 2ba3A19 ASP 2 HA -0.00 0.09 0.43 -0.75 4.63 4.40 2ba3A19 ASP 2 HB2 -0.00 -0.00 0.10 -0.04 2.71 2.77 2ba3A19 ASP 2 HB3 -0.00 -0.00 0.11 -0.04 2.70 2.77 2ba3A19 SER 3 H -0.00 0.08 -0.33 -0.55 8.46 7.66 2ba3A19 SER 3 HA -0.00 0.17 0.83 -0.75 4.49 4.74 2ba3A19 SER 3 HB2 -0.00 0.01 -0.12 -0.04 3.95 3.80 2ba3A19 SER 3 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.87 2ba3A19 ALA 4 H -0.00 0.38 0.20 -0.55 8.40 8.43 2ba3A19 ALA 4 HA -0.00 0.03 0.34 -0.75 4.34 3.96 2ba3A19 ALA 4 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.41 2ba3A19 VAL 5 H -0.00 0.27 0.15 -0.55 8.24 8.11 2ba3A19 VAL 5 HA -0.00 0.12 0.57 -0.75 4.13 4.06 2ba3A19 VAL 5 HB -0.00 -0.03 0.15 -0.04 2.12 2.20 2ba3A19 VAL 5 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 2ba3A19 VAL 5 HG23 -0.00 0.00 -0.16 -0.04 0.95 0.75 2ba3A19 ARG 6 H -0.00 0.13 0.14 -0.55 8.46 8.18 2ba3A19 ARG 6 HA -0.00 0.08 0.60 -0.75 4.34 4.26 2ba3A19 ARG 6 HB2 -0.00 -0.02 0.17 -0.04 1.90 2.01 2ba3A19 ARG 6 HB3 -0.00 0.03 0.03 -0.04 1.80 1.83 2ba3A19 ARG 6 HG2 -0.00 0.03 0.04 -0.04 1.67 1.70 2ba3A19 ARG 6 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.63 2ba3A19 ARG 6 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 2ba3A19 ARG 6 HD3 -0.00 -0.01 0.06 -0.04 3.22 3.23 2ba3A19 LYS 7 H -0.00 0.23 0.22 -0.55 8.42 8.32 2ba3A19 LYS 7 HA -0.00 0.11 0.54 -0.75 4.32 4.22 2ba3A19 LYS 7 HB2 -0.00 -0.08 0.14 -0.04 1.87 1.90 2ba3A19 LYS 7 HB3 -0.00 0.08 -0.07 -0.04 1.79 1.75 2ba3A19 LYS 7 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 2ba3A19 LYS 7 HG3 -0.00 0.16 -0.12 -0.04 1.46 1.45 2ba3A19 LYS 7 HD2 -0.00 -0.09 -0.10 -0.04 1.69 1.45 2ba3A19 LYS 7 HD3 -0.00 0.19 -0.15 -0.04 1.68 1.68 2ba3A19 LYS 7 HE2 -0.00 0.04 0.01 -0.04 2.99 2.99 2ba3A19 LYS 7 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.88 2ba3A19 LYS 8 H -0.00 0.13 0.13 -0.55 8.42 8.13 2ba3A19 LYS 8 HA -0.00 0.05 0.45 -0.75 4.32 4.07 2ba3A19 LYS 8 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 2ba3A19 LYS 8 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 2ba3A19 LYS 8 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 2ba3A19 LYS 8 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 2ba3A19 LYS 8 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2ba3A19 LYS 8 HD3 -0.00 -0.01 0.10 -0.04 1.68 1.73 2ba3A19 LYS 8 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 2ba3A19 LYS 8 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 2ba3A19 SER 9 H -0.00 0.16 0.15 -0.55 8.46 8.22 2ba3A19 SER 9 HA -0.00 0.17 0.62 -0.75 4.49 4.53 2ba3A19 SER 9 HB2 -0.00 0.08 0.15 -0.04 3.95 4.14 2ba3A19 SER 9 HB3 -0.00 0.01 0.26 -0.04 3.93 4.15 2ba3A19 GLU 10 H 0.00 0.54 -0.04 -0.55 8.60 8.55 2ba3A19 GLU 10 HA 0.00 0.09 0.47 -0.75 4.29 4.09 2ba3A19 GLU 10 HB2 0.00 0.06 0.03 -0.04 2.09 2.13 2ba3A19 GLU 10 HB3 0.00 0.14 0.12 -0.04 1.99 2.21 2ba3A19 GLU 10 HG2 -0.00 -0.00 -0.13 -0.04 2.34 2.16 2ba3A19 GLU 10 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 2ba3A19 VAL 11 H 0.00 0.07 -0.91 -0.55 8.24 6.85 2ba3A19 VAL 11 HA 0.00 0.07 0.25 -0.75 4.13 3.70 2ba3A19 VAL 11 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 2ba3A19 VAL 11 HG13 0.00 0.05 -0.04 -0.04 0.97 0.94 2ba3A19 VAL 11 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 2ba3A19 ARG 12 H 0.00 0.11 -0.34 -0.55 8.46 7.67 2ba3A19 ARG 12 HA 0.00 0.06 0.39 -0.75 4.34 4.03 2ba3A19 ARG 12 HB2 0.00 0.01 0.03 -0.04 1.90 1.90 2ba3A19 ARG 12 HB3 0.00 -0.02 0.06 -0.04 1.80 1.81 2ba3A19 ARG 12 HG2 0.00 0.03 0.04 -0.04 1.67 1.70 2ba3A19 ARG 12 HG3 0.00 0.03 -0.05 -0.04 1.67 1.60 2ba3A19 ARG 12 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 2ba3A19 ARG 12 HD3 0.00 0.00 -0.04 -0.04 3.22 3.14 2ba3A19 GLN 13 H 0.00 0.39 -0.34 -0.55 8.47 7.97 2ba3A19 GLN 13 HA 0.00 0.06 0.84 -0.75 4.36 4.50 2ba3A19 GLN 13 HB2 0.00 -0.03 -0.14 -0.04 2.15 1.93 2ba3A19 GLN 13 HB3 0.00 -0.01 0.13 -0.04 2.02 2.11 2ba3A19 GLN 13 HG2 0.00 0.11 -0.09 -0.04 2.40 2.39 2ba3A19 GLN 13 HG3 0.00 -0.04 0.01 -0.04 2.39 2.33 2ba3A19 GLN 13 HE21 0.00 0.59 0.02 -0.04 6.97 7.54 2ba3A19 GLN 13 HE22 0.00 -0.11 -0.03 -0.04 7.69 7.51 2ba3A19 LYS 14 H 0.00 0.16 -0.01 -0.55 8.42 8.02 2ba3A19 LYS 14 HA 0.00 0.12 0.50 -0.75 4.32 4.18 2ba3A19 LYS 14 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 2ba3A19 LYS 14 HB3 0.00 0.07 0.06 -0.04 1.79 1.89 2ba3A19 LYS 14 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 2ba3A19 LYS 14 HG3 0.00 -0.01 -0.14 -0.04 1.46 1.27 2ba3A19 LYS 14 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 2ba3A19 LYS 14 HD3 0.00 0.05 0.02 -0.04 1.68 1.70 2ba3A19 LYS 14 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2ba3A19 LYS 14 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2ba3A19 THR 15 H 0.00 -0.01 -0.14 -0.55 8.28 7.58 2ba3A19 THR 15 HA 0.00 0.08 0.62 -0.75 4.39 4.34 2ba3A19 THR 15 HB 0.00 -0.04 0.07 -0.04 4.32 4.31 2ba3A19 THR 15 HG23 0.00 -0.00 -0.17 -0.04 1.22 1.01 2ba3A19 VAL 16 H 0.01 0.09 0.16 -0.55 8.24 7.94 2ba3A19 VAL 16 HA 0.00 0.16 0.57 -0.75 4.13 4.11 2ba3A19 VAL 16 HB 0.01 -0.03 0.02 -0.04 2.12 2.07 2ba3A19 VAL 16 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2ba3A19 VAL 16 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 2ba3A19 VAL 17 H 0.00 0.23 -0.04 -0.55 8.24 7.88 2ba3A19 VAL 17 HA 0.01 0.11 0.75 -0.75 4.13 4.25 2ba3A19 VAL 17 HB 0.00 0.06 -0.21 -0.04 2.12 1.94 2ba3A19 VAL 17 HG13 0.00 -0.00 0.07 -0.04 0.97 0.99 2ba3A19 VAL 17 HG23 0.00 0.00 -0.01 -0.04 0.95 0.90 2ba3A19 ARG 18 H 0.01 0.19 0.03 -0.55 8.46 8.13 2ba3A19 ARG 18 HA -0.01 0.23 0.89 -0.75 4.34 4.70 2ba3A19 ARG 18 HB2 -0.00 -0.03 -0.08 -0.04 1.90 1.74 2ba3A19 ARG 18 HB3 -0.00 0.01 -0.07 -0.04 1.80 1.70 2ba3A19 ARG 18 HG2 -0.02 0.07 0.06 -0.04 1.67 1.74 2ba3A19 ARG 18 HG3 -0.01 0.03 0.09 -0.04 1.67 1.73 2ba3A19 ARG 18 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2ba3A19 ARG 18 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 2ba3A19 THR 19 H -0.02 0.21 0.14 -0.55 8.28 8.06 2ba3A19 THR 19 HA -0.01 0.16 0.91 -0.75 4.39 4.69 2ba3A19 THR 19 HB -0.03 -0.01 0.08 -0.04 4.32 4.32 2ba3A19 THR 19 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 2ba3A19 LEU 20 H -0.04 0.24 0.16 -0.55 8.37 8.18 2ba3A19 LEU 20 HA -0.17 0.16 0.83 -0.75 4.35 4.41 2ba3A19 LEU 20 HB2 -0.04 -0.02 -0.08 -0.04 1.64 1.46 2ba3A19 LEU 20 HB3 -0.21 0.00 -0.11 -0.04 1.64 1.28 2ba3A19 LEU 20 HG -0.03 -0.00 -0.06 -0.04 1.64 1.51 2ba3A19 LEU 20 HD13 -0.51 -0.00 0.06 -0.04 0.93 0.44 2ba3A19 LEU 20 HD23 -0.06 0.02 -0.08 -0.04 0.89 0.74 2ba3A19 ARG 21 H -0.43 0.30 0.21 -0.55 8.46 7.99 2ba3A19 ARG 21 HA -0.19 0.14 0.74 -0.75 4.34 4.27 2ba3A19 ARG 21 HB2 -0.15 -0.01 -0.04 -0.04 1.90 1.67 2ba3A19 ARG 21 HB3 -0.08 0.03 0.03 -0.04 1.80 1.73 2ba3A19 ARG 21 HG2 -0.06 0.11 -0.09 -0.04 1.67 1.59 2ba3A19 ARG 21 HG3 -0.09 -0.04 -0.40 -0.04 1.67 1.09 2ba3A19 ARG 21 HD2 -0.05 -0.01 -0.07 -0.04 3.22 3.05 2ba3A19 ARG 21 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 2ba3A19 PHE 22 H 0.04 0.31 0.19 -0.55 8.34 8.32 2ba3A19 PHE 22 HA 0.01 0.13 0.71 -0.75 4.62 4.72 2ba3A19 PHE 22 HB2 0.01 0.02 -0.06 -0.04 3.15 3.08 2ba3A19 PHE 22 HB3 0.01 -0.09 0.00 -0.04 3.06 2.95 2ba3A19 PHE 22 HD2 0.02 -0.02 -0.09 -0.04 7.28 7.15 2ba3A19 PHE 22 HE2 0.03 0.03 -0.12 -0.04 7.38 7.27 2ba3A19 PHE 22 HZ 0.03 0.02 -0.10 -0.04 7.32 7.23 2ba3A19 SER 23 H 0.16 0.10 0.15 -0.55 8.46 8.31 2ba3A19 SER 23 HA 0.06 0.21 0.53 -0.75 4.49 4.53 2ba3A19 SER 23 HB2 0.05 -0.22 0.09 -0.04 3.95 3.84 2ba3A19 SER 23 HB3 0.04 0.11 0.18 -0.04 3.93 4.21 2ba3A19 PRO 24 HA 0.03 0.15 0.40 -0.51 4.44 4.51 2ba3A19 PRO 24 HB2 0.01 0.07 0.04 -0.04 2.28 2.36 2ba3A19 PRO 24 HB3 0.02 0.09 0.13 -0.04 2.02 2.23 2ba3A19 PRO 24 HG2 0.02 -0.02 0.15 -0.04 2.03 2.14 2ba3A19 PRO 24 HG3 0.02 0.12 0.12 -0.04 2.03 2.25 2ba3A19 PRO 24 HD2 0.03 0.08 0.26 -0.04 3.68 4.01 2ba3A19 PRO 24 HD3 0.03 0.22 0.23 -0.04 3.65 4.09 2ba3A19 VAL 25 H 0.02 0.17 -0.05 -0.55 8.24 7.83 2ba3A19 VAL 25 HA 0.00 0.12 0.40 -0.75 4.13 3.90 2ba3A19 VAL 25 HB 0.02 -0.04 0.09 -0.04 2.12 2.14 2ba3A19 VAL 25 HG13 0.00 0.03 -0.08 -0.04 0.97 0.89 2ba3A19 VAL 25 HG23 0.01 0.03 0.04 -0.04 0.95 0.98 2ba3A19 GLU 26 H 0.04 0.02 -0.30 -0.55 8.60 7.82 2ba3A19 GLU 26 HA 0.00 0.10 0.38 -0.75 4.29 4.02 2ba3A19 GLU 26 HB2 0.15 -0.01 0.10 -0.04 2.09 2.29 2ba3A19 GLU 26 HB3 0.10 0.09 0.04 -0.04 1.99 2.19 2ba3A19 GLU 26 HG2 0.06 -0.10 0.07 -0.04 2.34 2.34 2ba3A19 GLU 26 HG3 0.11 0.00 0.10 -0.04 2.34 2.51 2ba3A19 ASP 27 H 0.04 0.57 -0.27 -0.55 8.40 8.19 2ba3A19 ASP 27 HA -0.18 0.03 0.40 -0.75 4.63 4.13 2ba3A19 ASP 27 HB2 0.11 0.02 0.00 -0.04 2.71 2.80 2ba3A19 ASP 27 HB3 0.03 0.12 0.11 -0.04 2.70 2.91 2ba3A19 GLU 28 H -0.02 0.57 -0.11 -0.55 8.60 8.50 2ba3A19 GLU 28 HA -0.05 0.01 0.41 -0.75 4.29 3.91 2ba3A19 GLU 28 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 2ba3A19 GLU 28 HB3 -0.02 0.05 0.22 -0.04 1.99 2.20 2ba3A19 GLU 28 HG2 -0.03 0.01 -0.14 -0.04 2.34 2.14 2ba3A19 GLU 28 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.28 2ba3A19 THR 29 H -0.05 0.58 -0.21 -0.55 8.28 8.05 2ba3A19 THR 29 HA -0.06 0.02 0.39 -0.75 4.39 3.98 2ba3A19 THR 29 HB -0.05 0.13 0.18 -0.04 4.32 4.54 2ba3A19 THR 29 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 2ba3A19 ILE 30 H -0.14 0.53 -0.10 -0.55 8.25 7.98 2ba3A19 ILE 30 HA -0.33 0.02 0.40 -0.75 4.18 3.51 2ba3A19 ILE 30 HB -0.28 0.09 0.18 -0.04 1.89 1.84 2ba3A19 ILE 30 HG12 0.02 -0.01 0.00 -0.04 1.49 1.46 2ba3A19 ILE 30 HG13 -0.14 0.05 0.07 -0.04 1.21 1.15 2ba3A19 ILE 30 HG23 -0.19 -0.02 -0.08 -0.04 0.93 0.59 2ba3A19 ILE 30 HD13 -0.70 -0.02 -0.09 -0.04 0.88 0.03 2ba3A19 ARG 31 H -0.16 0.65 -0.18 -0.55 8.46 8.22 2ba3A19 ARG 31 HA -0.15 -0.06 0.45 -0.75 4.34 3.82 2ba3A19 ARG 31 HB2 -0.08 0.10 0.11 -0.04 1.90 1.99 2ba3A19 ARG 31 HB3 -0.08 0.10 0.14 -0.04 1.80 1.91 2ba3A19 ARG 31 HG2 -0.07 -0.02 0.01 -0.04 1.67 1.55 2ba3A19 ARG 31 HG3 -0.06 -0.06 0.06 -0.04 1.67 1.56 2ba3A19 ARG 31 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.12 2ba3A19 ARG 31 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.13 2ba3A19 LYS 32 H -0.13 0.61 -0.11 -0.55 8.42 8.24 2ba3A19 LYS 32 HA -0.09 0.00 0.43 -0.75 4.32 3.91 2ba3A19 LYS 32 HB2 -0.09 0.16 0.26 -0.04 1.87 2.15 2ba3A19 LYS 32 HB3 -0.08 -0.01 -0.01 -0.04 1.79 1.66 2ba3A19 LYS 32 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.36 2ba3A19 LYS 32 HG3 -0.05 -0.03 0.05 -0.04 1.46 1.39 2ba3A19 LYS 32 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.58 2ba3A19 LYS 32 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.58 2ba3A19 LYS 32 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 2ba3A19 LYS 32 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2ba3A19 LYS 33 H -0.22 0.66 0.03 -0.55 8.42 8.34 2ba3A19 LYS 33 HA -0.11 0.03 0.38 -0.75 4.32 3.86 2ba3A19 LYS 33 HB2 -0.15 0.09 0.13 -0.04 1.87 1.90 2ba3A19 LYS 33 HB3 -0.69 0.02 0.04 -0.04 1.79 1.12 2ba3A19 LYS 33 HG2 0.22 0.00 -0.02 -0.04 1.46 1.62 2ba3A19 LYS 33 HG3 0.11 -0.00 -0.00 -0.04 1.46 1.53 2ba3A19 LYS 33 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 2ba3A19 LYS 33 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2ba3A19 LYS 33 HE2 0.08 -0.00 -0.02 -0.04 2.99 3.00 2ba3A19 LYS 33 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 2ba3A19 ALA 34 H -0.57 0.59 -0.20 -0.55 8.40 7.68 2ba3A19 ALA 34 HA -0.21 -0.01 0.37 -0.75 4.34 3.74 2ba3A19 ALA 34 HB3 -0.26 0.02 0.08 -0.04 1.41 1.21 2ba3A19 GLU 35 H -0.14 0.55 -0.09 -0.55 8.60 8.37 2ba3A19 GLU 35 HA -0.04 -0.04 0.37 -0.75 4.29 3.83 2ba3A19 GLU 35 HB2 -0.06 0.01 0.18 -0.04 2.09 2.17 2ba3A19 GLU 35 HB3 -0.07 0.13 0.21 -0.04 1.99 2.22 2ba3A19 GLU 35 HG2 -0.03 0.02 -0.11 -0.04 2.34 2.18 2ba3A19 GLU 35 HG3 -0.03 -0.05 0.07 -0.04 2.34 2.28 2ba3A19 ASP 36 H -0.08 0.62 -0.10 -0.55 8.40 8.30 2ba3A19 ASP 36 HA -0.02 -0.00 0.41 -0.75 4.63 4.26 2ba3A19 ASP 36 HB2 -0.04 0.02 0.09 -0.04 2.71 2.73 2ba3A19 ASP 36 HB3 -0.04 0.07 0.10 -0.04 2.70 2.80 2ba3A19 SER 37 H -0.02 0.33 -0.46 -0.55 8.46 7.76 2ba3A19 SER 37 HA 0.03 0.07 0.62 -0.75 4.49 4.46 2ba3A19 SER 37 HB2 0.09 0.04 0.06 -0.04 3.95 4.10 2ba3A19 SER 37 HB3 0.09 0.05 0.14 -0.04 3.93 4.17 2ba3A19 GLY 38 H -0.01 0.31 -0.27 -0.55 8.43 7.91 2ba3A19 GLY 38 HA2 -0.00 0.00 0.32 -0.51 4.01 3.82 2ba3A19 GLY 38 HA3 0.01 0.02 0.44 -0.51 4.01 3.97 2ba3A19 LEU 39 H 0.02 0.61 -0.07 -0.55 8.37 8.38 2ba3A19 LEU 39 HA 0.03 0.08 0.74 -0.75 4.35 4.44 2ba3A19 LEU 39 HB2 0.12 -0.01 -0.01 -0.04 1.64 1.70 2ba3A19 LEU 39 HB3 0.07 -0.12 -0.06 -0.04 1.64 1.49 2ba3A19 LEU 39 HG 0.05 0.22 -0.28 -0.04 1.64 1.59 2ba3A19 LEU 39 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 2ba3A19 LEU 39 HD23 0.02 0.04 -0.02 -0.04 0.89 0.88 2ba3A19 THR 40 H 0.02 0.15 0.09 -0.55 8.28 8.00 2ba3A19 THR 40 HA 0.00 0.15 0.42 -0.75 4.39 4.21 2ba3A19 THR 40 HB 0.01 0.13 0.11 -0.04 4.32 4.52 2ba3A19 THR 40 HG23 0.02 -0.05 0.04 -0.04 1.22 1.19 2ba3A19 VAL 41 H -0.01 0.21 0.17 -0.55 8.24 8.06 2ba3A19 VAL 41 HA 0.01 0.13 0.32 -0.75 4.13 3.84 2ba3A19 VAL 41 HB -0.00 -0.03 0.13 -0.04 2.12 2.17 2ba3A19 VAL 41 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 2ba3A19 VAL 41 HG23 -0.09 0.05 0.02 -0.04 0.95 0.88 2ba3A19 SER 42 H 0.04 0.08 -0.26 -0.55 8.46 7.77 2ba3A19 SER 42 HA 0.06 0.10 0.44 -0.75 4.49 4.35 2ba3A19 SER 42 HB2 0.04 0.07 -0.00 -0.04 3.95 4.01 2ba3A19 SER 42 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 2ba3A19 ALA 43 H 0.05 0.17 -0.28 -0.55 8.40 7.79 2ba3A19 ALA 43 HA 0.03 0.07 0.49 -0.75 4.34 4.18 2ba3A19 ALA 43 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 2ba3A19 TYR 44 H 0.15 0.60 -0.16 -0.55 8.29 8.33 2ba3A19 TYR 44 HA -0.01 0.03 0.26 -0.75 4.56 4.08 2ba3A19 TYR 44 HB2 -0.02 0.07 -0.04 -0.04 3.06 3.02 2ba3A19 TYR 44 HB3 -0.04 0.04 0.09 -0.04 2.98 3.03 2ba3A19 TYR 44 HD2 -0.05 0.04 -0.15 -0.04 7.15 6.95 2ba3A19 TYR 44 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.67 2ba3A19 ILE 45 H 0.14 0.54 -0.26 -0.55 8.25 8.11 2ba3A19 ILE 45 HA -0.03 0.01 0.32 -0.75 4.18 3.73 2ba3A19 ILE 45 HB 0.07 0.11 0.16 -0.04 1.89 2.19 2ba3A19 ILE 45 HG12 0.11 0.11 0.04 -0.04 1.49 1.71 2ba3A19 ILE 45 HG13 0.11 -0.06 -0.05 -0.04 1.21 1.18 2ba3A19 ILE 45 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.83 2ba3A19 ILE 45 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.77 2ba3A19 ARG 46 H 0.01 0.42 -0.06 -0.55 8.46 8.29 2ba3A19 ARG 46 HA -0.01 0.02 0.37 -0.75 4.34 3.97 2ba3A19 ARG 46 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 2ba3A19 ARG 46 HB3 0.01 0.05 0.16 -0.04 1.80 1.99 2ba3A19 ARG 46 HG2 -0.00 0.12 0.15 -0.04 1.67 1.90 2ba3A19 ARG 46 HG3 -0.01 -0.02 -0.14 -0.04 1.67 1.47 2ba3A19 ARG 46 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 2ba3A19 ARG 46 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2ba3A19 ASN 47 H -0.05 0.67 -0.17 -0.55 8.53 8.44 2ba3A19 ASN 47 HA -0.05 -0.00 0.35 -0.75 4.76 4.30 2ba3A19 ASN 47 HB2 -0.03 -0.02 0.04 -0.04 2.88 2.83 2ba3A19 ASN 47 HB3 -0.11 0.07 0.11 -0.04 2.79 2.82 2ba3A19 ASN 47 HD21 -0.14 0.02 -0.08 -0.04 7.03 6.80 2ba3A19 ASN 47 HD22 -0.05 -0.00 -0.08 -0.04 7.74 7.56 2ba3A19 ALA 48 H -0.26 0.71 0.00 -0.55 8.40 8.31 2ba3A19 ALA 48 HA -0.17 -0.02 0.34 -0.75 4.34 3.73 2ba3A19 ALA 48 HB3 -0.40 0.00 0.09 -0.04 1.41 1.06 2ba3A19 ALA 49 H -0.08 0.40 -0.49 -0.55 8.40 7.69 2ba3A19 ALA 49 HA -0.03 0.02 0.53 -0.75 4.34 4.11 2ba3A19 ALA 49 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2ba3A19 LEU 50 H -0.04 0.39 -0.14 -0.55 8.37 8.03 2ba3A19 LEU 50 HA -0.02 0.12 0.81 -0.75 4.35 4.52 2ba3A19 LEU 50 HB2 -0.02 0.04 0.03 -0.04 1.64 1.65 2ba3A19 LEU 50 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 2ba3A19 LEU 50 HG -0.02 0.06 -0.11 -0.04 1.64 1.54 2ba3A19 LEU 50 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 2ba3A19 LEU 50 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2ba3A19 ASN 51 H -0.05 0.52 0.10 -0.55 8.53 8.56 2ba3A19 ASN 51 HA -0.02 0.12 0.56 -0.75 4.76 4.67 2ba3A19 ASN 51 HB2 -0.05 0.07 0.01 -0.04 2.88 2.87 2ba3A19 ASN 51 HB3 -0.03 -0.05 0.04 -0.04 2.79 2.71 2ba3A19 ASN 51 HD21 -0.04 0.36 0.18 -0.04 7.03 7.49 2ba3A19 ASN 51 HD22 -0.02 -0.05 -0.05 -0.04 7.74 7.57