============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 23 1.040 0.914 1.514 -7.776 -99.200 -91.000 TRP6 23 1.020 0.766 3.703 -8.640 -99.200 -91.000 HIS 30 0.900 4.115 5.780 -4.905 -99.200 -91.000 TYR 31 0.840 9.485 0.520 0.981 -99.200 -91.000 TYR 42 0.840 6.612 10.692 -0.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9uA12 ALA 1 HA -0.00 -0.05 0.11 -0.75 4.34 3.63 2w9uA12 ALA 1 HB3 -0.01 -0.04 -0.03 -0.04 1.41 1.30 2w9uA12 MET 2 H -0.01 0.02 0.03 -0.55 8.47 7.97 2w9uA12 MET 2 HA -0.01 0.11 0.42 -0.75 4.52 4.28 2w9uA12 MET 2 HB2 -0.01 -0.09 0.20 -0.04 2.15 2.21 2w9uA12 MET 2 HB3 -0.01 0.02 0.05 -0.04 2.03 2.05 2w9uA12 MET 2 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.61 2w9uA12 MET 2 HG3 -0.00 0.05 0.04 -0.04 2.56 2.61 2w9uA12 MET 2 HE3 -0.00 -0.00 -0.16 -0.04 2.10 1.89 2w9uA12 ASP 3 H -0.01 -0.04 0.03 -0.55 8.40 7.83 2w9uA12 ASP 3 HA -0.01 0.28 0.83 -0.75 4.63 4.98 2w9uA12 ASP 3 HB2 -0.01 -0.05 0.19 -0.04 2.71 2.79 2w9uA12 ASP 3 HB3 -0.01 -0.13 0.07 -0.04 2.70 2.58 2w9uA12 CYS 4 H -0.01 0.00 0.12 -0.55 8.50 8.06 2w9uA12 CYS 4 HA -0.01 0.01 0.38 -0.75 4.58 4.20 2w9uA12 CYS 4 HB2 -0.01 0.11 -0.62 -0.04 2.97 2.41 2w9uA12 CYS 4 HB3 -0.01 0.16 0.24 -0.04 2.97 3.31 2w9uA12 THR 5 H -0.01 -0.16 -0.58 -0.55 8.28 6.98 2w9uA12 THR 5 HA -0.02 -0.03 0.19 -0.75 4.39 3.77 2w9uA12 THR 5 HB -0.03 0.06 -0.23 -0.04 4.32 4.08 2w9uA12 THR 5 HG23 -0.03 -0.05 -0.04 -0.04 1.22 1.06 2w9uA12 THR 6 H -0.03 0.06 -0.04 -0.55 8.28 7.72 2w9uA12 THR 6 HA -0.02 0.12 0.28 -0.75 4.39 4.02 2w9uA12 THR 6 HB -0.01 -0.03 -0.10 -0.04 4.32 4.13 2w9uA12 THR 6 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 2w9uA12 GLY 7 H -0.02 0.44 0.11 -0.55 8.43 8.41 2w9uA12 GLY 7 HA2 -0.07 0.09 0.63 -0.51 4.01 4.14 2w9uA12 GLY 7 HA3 -0.03 0.04 0.29 -0.51 4.01 3.79 2w9uA12 PRO 8 HA 0.01 0.21 0.62 -0.51 4.44 4.78 2w9uA12 PRO 8 HB2 -0.29 -0.03 -0.13 -0.04 2.28 1.79 2w9uA12 PRO 8 HB3 -0.15 0.03 0.08 -0.04 2.02 1.94 2w9uA12 PRO 8 HG2 -0.38 0.00 0.09 -0.04 2.03 1.70 2w9uA12 PRO 8 HG3 -0.56 0.02 0.10 -0.04 2.03 1.56 2w9uA12 PRO 8 HD2 -0.16 0.33 0.28 -0.04 3.68 4.08 2w9uA12 PRO 8 HD3 -0.15 0.12 0.24 -0.04 3.65 3.81 2w9uA12 CYS 9 H -0.13 0.47 0.02 -0.55 8.50 8.31 2w9uA12 CYS 9 HA -0.06 0.16 0.66 -0.75 4.58 4.59 2w9uA12 CYS 9 HB2 -0.14 0.04 -0.64 -0.04 2.97 2.19 2w9uA12 CYS 9 HB3 -0.08 0.04 0.08 -0.04 2.97 2.97 2w9uA12 CYS 10 H -0.04 0.39 -0.90 -0.55 8.50 7.40 2w9uA12 CYS 10 HA -0.03 -0.08 0.43 -0.75 4.58 4.15 2w9uA12 CYS 10 HB2 -0.03 0.01 -0.60 -0.04 2.97 2.31 2w9uA12 CYS 10 HB3 -0.04 0.01 -0.47 -0.04 2.97 2.43 2w9uA12 ARG 11 H -0.02 0.24 0.01 -0.55 8.46 8.14 2w9uA12 ARG 11 HA -0.00 0.11 0.36 -0.75 4.34 4.05 2w9uA12 ARG 11 HB2 -0.01 0.05 0.14 -0.04 1.90 2.04 2w9uA12 ARG 11 HB3 -0.01 -0.17 0.21 -0.04 1.80 1.79 2w9uA12 ARG 11 HG2 -0.00 0.04 -0.15 -0.04 1.67 1.52 2w9uA12 ARG 11 HG3 -0.00 0.04 -0.00 -0.04 1.67 1.66 2w9uA12 ARG 11 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 2w9uA12 ARG 11 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.18 2w9uA12 GLN 12 H -0.01 -0.10 0.06 -0.55 8.47 7.88 2w9uA12 GLN 12 HA -0.01 0.24 0.60 -0.75 4.36 4.44 2w9uA12 GLN 12 HB2 -0.00 -0.04 -0.25 -0.04 2.15 1.82 2w9uA12 GLN 12 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.95 2w9uA12 GLN 12 HG2 -0.00 0.07 0.17 -0.04 2.40 2.60 2w9uA12 GLN 12 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.35 2w9uA12 GLN 12 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.87 2w9uA12 GLN 12 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 2w9uA12 CYS 13 H -0.01 -0.26 0.01 -0.55 8.50 7.69 2w9uA12 CYS 13 HA -0.01 0.38 0.59 -0.75 4.58 4.79 2w9uA12 CYS 13 HB2 -0.01 -0.12 -0.30 -0.04 2.97 2.50 2w9uA12 CYS 13 HB3 -0.01 -0.06 -0.08 -0.04 2.97 2.78 2w9uA12 LYS 14 H -0.01 -0.06 0.11 -0.55 8.42 7.90 2w9uA12 LYS 14 HA -0.02 0.18 0.84 -0.75 4.32 4.57 2w9uA12 LYS 14 HB2 -0.01 -0.03 -0.14 -0.04 1.87 1.65 2w9uA12 LYS 14 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.73 2w9uA12 LYS 14 HG2 -0.01 0.07 -0.06 -0.04 1.46 1.42 2w9uA12 LYS 14 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 2w9uA12 LYS 14 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.55 2w9uA12 LYS 14 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 2w9uA12 LYS 14 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2w9uA12 LYS 14 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2w9uA12 LEU 15 H -0.02 0.12 -0.06 -0.55 8.37 7.86 2w9uA12 LEU 15 HA -0.03 0.05 0.49 -0.75 4.35 4.11 2w9uA12 LEU 15 HB2 -0.03 0.07 -0.14 -0.04 1.64 1.50 2w9uA12 LEU 15 HB3 -0.03 -0.16 -0.53 -0.04 1.64 0.88 2w9uA12 LEU 15 HG -0.02 -0.16 -0.80 -0.04 1.64 0.61 2w9uA12 LEU 15 HD13 -0.02 0.06 -0.18 -0.04 0.93 0.75 2w9uA12 LEU 15 HD23 -0.02 -0.02 -0.22 -0.04 0.89 0.59 2w9uA12 LYS 16 H -0.03 0.21 -0.18 -0.55 8.42 7.87 2w9uA12 LYS 16 HA -0.03 0.06 0.36 -0.75 4.32 3.97 2w9uA12 LYS 16 HB2 -0.04 -0.07 -0.06 -0.04 1.87 1.66 2w9uA12 LYS 16 HB3 -0.04 0.11 -0.01 -0.04 1.79 1.81 2w9uA12 LYS 16 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 2w9uA12 LYS 16 HG3 -0.02 -0.20 -0.21 -0.04 1.46 0.98 2w9uA12 LYS 16 HD2 -0.01 0.07 0.11 -0.04 1.69 1.81 2w9uA12 LYS 16 HD3 -0.02 0.12 0.02 -0.04 1.68 1.75 2w9uA12 LYS 16 HE2 -0.00 -0.11 -0.01 -0.04 2.99 2.83 2w9uA12 LYS 16 HE3 0.01 0.12 0.00 -0.04 2.99 3.07 2w9uA12 PRO 17 HA -0.02 0.00 0.39 -0.51 4.44 4.30 2w9uA12 PRO 17 HB2 -0.03 0.14 -0.01 -0.04 2.28 2.33 2w9uA12 PRO 17 HB3 -0.02 0.00 0.11 -0.04 2.02 2.06 2w9uA12 PRO 17 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 2w9uA12 PRO 17 HG3 -0.03 0.02 0.08 -0.04 2.03 2.07 2w9uA12 PRO 17 HD2 -0.03 0.04 0.21 -0.04 3.68 3.86 2w9uA12 PRO 17 HD3 -0.02 0.14 0.17 -0.04 3.65 3.90 2w9uA12 ALA 18 H -0.02 0.10 0.10 -0.55 8.40 8.03 2w9uA12 ALA 18 HA -0.02 -0.04 -0.02 -0.75 4.34 3.51 2w9uA12 ALA 18 HB3 0.00 0.02 -0.18 -0.04 1.41 1.22 2w9uA12 GLY 19 H 0.02 0.39 0.27 -0.55 8.43 8.56 2w9uA12 GLY 19 HA2 0.02 0.06 0.43 -0.51 4.01 4.01 2w9uA12 GLY 19 HA3 0.13 -0.06 0.31 -0.51 4.01 3.87 2w9uA12 THR 20 H -0.17 0.24 -0.25 -0.55 8.28 7.55 2w9uA12 THR 20 HA -0.51 0.10 0.94 -0.75 4.39 4.16 2w9uA12 THR 20 HB -0.13 0.15 -0.00 -0.04 4.32 4.30 2w9uA12 THR 20 HG23 -0.12 -0.02 -0.04 -0.04 1.22 1.00 2w9uA12 THR 21 H -0.66 0.16 0.12 -0.55 8.28 7.35 2w9uA12 THR 21 HA 0.00 0.06 0.59 -0.75 4.39 4.29 2w9uA12 THR 21 HB 0.16 0.01 0.10 -0.04 4.32 4.54 2w9uA12 THR 21 HG23 0.01 0.02 -0.02 -0.04 1.22 1.20 2w9uA12 CYS 22 H 0.13 0.65 0.44 -0.55 8.50 9.18 2w9uA12 CYS 22 HA 0.03 0.29 0.91 -0.75 4.58 5.06 2w9uA12 CYS 22 HB2 -0.03 0.13 -0.24 -0.04 2.97 2.78 2w9uA12 CYS 22 HB3 -0.01 -0.02 -0.01 -0.04 2.97 2.89 2w9uA12 TRP 23 H 0.31 -0.04 0.23 -0.55 7.97 7.93 2w9uA12 TRP 23 HA 0.02 0.34 0.86 -0.75 4.62 5.09 2w9uA12 TRP 23 HB2 0.05 0.05 0.10 -0.04 3.23 3.38 2w9uA12 TRP 23 HB3 0.18 -0.31 0.13 -0.04 3.23 3.19 2w9uA12 TRP 23 HD1 -0.00 0.16 0.13 -0.04 7.22 7.47 2w9uA12 TRP 23 HE1 -0.02 0.06 0.02 -0.04 10.20 10.22 2w9uA12 TRP 23 HE3 -0.04 -0.04 -0.10 -0.04 7.59 7.37 2w9uA12 TRP 23 HZ2 -0.02 0.03 -0.00 -0.04 7.44 7.41 2w9uA12 TRP 23 HZ3 0.02 0.07 -0.05 -0.04 7.13 7.13 2w9uA12 TRP 23 HH2 -0.02 0.04 -0.02 -0.04 7.19 7.15 2w9uA12 LYS 24 H 0.32 -0.27 0.28 -0.55 8.42 8.19 2w9uA12 LYS 24 HA 0.12 0.01 0.37 -0.75 4.32 4.07 2w9uA12 LYS 24 HB2 0.11 -0.05 -0.14 -0.04 1.87 1.75 2w9uA12 LYS 24 HB3 0.08 0.24 -0.18 -0.04 1.79 1.89 2w9uA12 LYS 24 HG2 0.03 0.03 0.13 -0.04 1.46 1.61 2w9uA12 LYS 24 HG3 0.07 -0.02 0.09 -0.04 1.46 1.56 2w9uA12 LYS 24 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 2w9uA12 LYS 24 HD3 0.08 -0.05 -0.01 -0.04 1.68 1.65 2w9uA12 LYS 24 HE2 0.04 0.04 -0.08 -0.04 2.99 2.95 2w9uA12 LYS 24 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 2w9uA12 THR 25 H 0.00 -0.28 -0.44 -0.55 8.28 7.02 2w9uA12 THR 25 HA -0.20 0.24 0.39 -0.75 4.39 4.07 2w9uA12 THR 25 HB -0.47 -0.33 0.07 -0.04 4.32 3.55 2w9uA12 THR 25 HG23 -0.45 0.06 -0.02 -0.04 1.22 0.77 2w9uA12 SER 26 H -0.16 0.18 0.09 -0.55 8.46 8.03 2w9uA12 SER 26 HA -0.06 0.20 0.53 -0.75 4.49 4.41 2w9uA12 SER 26 HB2 -0.08 -0.02 0.19 -0.04 3.95 4.00 2w9uA12 SER 26 HB3 -0.05 0.04 0.19 -0.04 3.93 4.07 2w9uA12 VAL 27 H -0.08 0.33 -0.69 -0.55 8.24 7.24 2w9uA12 VAL 27 HA -0.04 0.09 0.30 -0.75 4.13 3.72 2w9uA12 VAL 27 HB -0.06 0.30 0.17 -0.04 2.12 2.48 2w9uA12 VAL 27 HG13 -0.15 -0.04 -0.29 -0.04 0.97 0.45 2w9uA12 VAL 27 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 2w9uA12 SER 28 H -0.13 -0.10 -0.17 -0.55 8.46 7.51 2w9uA12 SER 28 HA 0.08 0.29 0.75 -0.75 4.49 4.86 2w9uA12 SER 28 HB2 0.60 -0.14 0.01 -0.04 3.95 4.38 2w9uA12 SER 28 HB3 0.52 0.13 -0.04 -0.04 3.93 4.50 2w9uA12 SER 29 H 0.15 -0.11 0.05 -0.55 8.46 8.00 2w9uA12 SER 29 HA 0.24 -0.37 0.54 -0.75 4.49 4.15 2w9uA12 SER 29 HB2 -0.00 0.18 0.13 -0.04 3.95 4.22 2w9uA12 SER 29 HB3 0.08 -0.02 0.05 -0.04 3.93 3.99 2w9uA12 HIS 30 H 0.42 -0.29 0.30 -0.55 8.41 8.30 2w9uA12 HIS 30 HA 0.10 0.27 0.82 -0.75 4.63 5.06 2w9uA12 HIS 30 HB2 0.08 -0.15 -0.05 -0.04 3.26 3.11 2w9uA12 HIS 30 HB3 -0.03 0.15 -0.01 -0.04 3.20 3.26 2w9uA12 HIS 30 HD2 0.54 -0.41 -0.46 -0.04 6.97 6.60 2w9uA12 HIS 30 HE1 0.13 -0.12 -0.39 -0.04 7.75 7.33 2w9uA12 TYR 31 H 0.20 0.33 0.09 -0.55 8.29 8.35 2w9uA12 TYR 31 HA 0.04 0.08 0.66 -0.75 4.56 4.59 2w9uA12 TYR 31 HB2 0.02 -0.04 -0.07 -0.04 3.06 2.93 2w9uA12 TYR 31 HB3 0.02 0.09 -0.19 -0.04 2.98 2.85 2w9uA12 TYR 31 HD2 0.03 -0.06 -0.30 -0.04 7.15 6.78 2w9uA12 TYR 31 HE2 0.02 0.06 -0.02 -0.04 6.85 6.87 2w9uA12 CYS 32 H -0.05 0.86 0.15 -0.55 8.50 8.91 2w9uA12 CYS 32 HA -0.01 0.06 0.51 -0.75 4.58 4.38 2w9uA12 CYS 32 HB2 -0.04 0.15 0.05 -0.04 2.97 3.08 2w9uA12 CYS 32 HB3 -0.05 0.07 -0.18 -0.04 2.97 2.78 2w9uA12 THR 33 H -0.02 0.21 0.21 -0.55 8.28 8.14 2w9uA12 THR 33 HA 0.02 0.10 0.84 -0.75 4.39 4.60 2w9uA12 THR 33 HB 0.01 0.05 0.18 -0.04 4.32 4.52 2w9uA12 THR 33 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 2w9uA12 GLY 34 H -0.02 0.14 -0.40 -0.55 8.43 7.61 2w9uA12 GLY 34 HA2 -0.01 -0.18 0.39 -0.51 4.01 3.70 2w9uA12 GLY 34 HA3 -0.02 0.41 0.17 -0.51 4.01 4.05 2w9uA12 ARG 35 H -0.02 -0.12 -0.30 -0.55 8.46 7.46 2w9uA12 ARG 35 HA -0.01 0.24 0.95 -0.75 4.34 4.77 2w9uA12 ARG 35 HB2 -0.01 0.13 -0.09 -0.04 1.90 1.88 2w9uA12 ARG 35 HB3 -0.02 -0.07 -0.02 -0.04 1.80 1.66 2w9uA12 ARG 35 HG2 -0.01 0.06 0.11 -0.04 1.67 1.79 2w9uA12 ARG 35 HG3 -0.00 0.00 0.01 -0.04 1.67 1.64 2w9uA12 ARG 35 HD2 -0.01 -0.04 -0.12 -0.04 3.22 3.00 2w9uA12 ARG 35 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2w9uA12 SER 36 H -0.03 0.03 0.17 -0.55 8.46 8.09 2w9uA12 SER 36 HA -0.03 0.22 0.73 -0.75 4.49 4.65 2w9uA12 SER 36 HB2 -0.04 0.03 0.00 -0.04 3.95 3.90 2w9uA12 SER 36 HB3 -0.05 -0.15 0.12 -0.04 3.93 3.81 2w9uA12 CYS 37 H -0.05 0.17 0.07 -0.55 8.50 8.15 2w9uA12 CYS 37 HA -0.06 0.39 0.27 -0.75 4.58 4.42 2w9uA12 CYS 37 HB2 -0.04 0.02 -0.20 -0.04 2.97 2.71 2w9uA12 CYS 37 HB3 -0.06 0.04 -0.11 -0.04 2.97 2.80 2w9uA12 GLU 38 H -0.08 -0.03 -0.37 -0.55 8.60 7.57 2w9uA12 GLU 38 HA -0.17 0.12 0.64 -0.75 4.29 4.13 2w9uA12 GLU 38 HB2 -0.09 -0.03 -0.01 -0.04 2.09 1.91 2w9uA12 GLU 38 HB3 -0.13 0.10 -0.04 -0.04 1.99 1.88 2w9uA12 GLU 38 HG2 -0.10 0.08 -0.03 -0.04 2.34 2.26 2w9uA12 GLU 38 HG3 -0.08 -0.13 -0.08 -0.04 2.34 2.00 2w9uA12 CYS 39 H -0.33 0.17 0.15 -0.55 8.50 7.94 2w9uA12 CYS 39 HA -0.19 0.18 0.83 -0.75 4.58 4.65 2w9uA12 CYS 39 HB2 -0.75 0.01 0.08 -0.04 2.97 2.27 2w9uA12 CYS 39 HB3 -0.47 -0.00 -0.06 -0.04 2.97 2.40 2w9uA12 PRO 40 HA -0.11 0.06 0.31 -0.51 4.44 4.18 2w9uA12 PRO 40 HB2 -0.31 0.10 0.07 -0.04 2.28 2.10 2w9uA12 PRO 40 HB3 -0.37 0.02 0.16 -0.04 2.02 1.79 2w9uA12 PRO 40 HG2 -0.16 0.12 0.11 -0.04 2.03 2.06 2w9uA12 PRO 40 HG3 -0.12 0.03 0.09 -0.04 2.03 1.99 2w9uA12 PRO 40 HD2 -0.04 -0.01 0.08 -0.04 3.68 3.68 2w9uA12 PRO 40 HD3 -0.10 0.19 0.21 -0.04 3.65 3.90 2w9uA12 SER 41 H 0.01 0.14 0.11 -0.55 8.46 8.17 2w9uA12 SER 41 HA 0.20 0.21 0.81 -0.75 4.49 4.96 2w9uA12 SER 41 HB2 0.15 0.02 0.23 -0.04 3.95 4.31 2w9uA12 SER 41 HB3 0.07 0.02 0.06 -0.04 3.93 4.05 2w9uA12 TYR 42 H 0.09 0.12 -0.37 -0.55 8.29 7.58 2w9uA12 TYR 42 HA -0.01 0.16 0.53 -0.75 4.56 4.49 2w9uA12 TYR 42 HB2 -0.00 0.08 0.09 -0.04 3.06 3.19 2w9uA12 TYR 42 HB3 0.04 0.05 -0.20 -0.04 2.98 2.84 2w9uA12 TYR 42 HD2 0.01 0.18 -0.30 -0.04 7.15 7.00 2w9uA12 TYR 42 HE2 0.02 0.03 -0.05 -0.04 6.85 6.81 2w9uA12 PRO 43 HA -0.21 0.05 0.69 -0.51 4.44 4.46 2w9uA12 PRO 43 HB2 -0.06 -0.12 0.03 -0.04 2.28 2.08 2w9uA12 PRO 43 HB3 -0.13 0.46 0.31 -0.04 2.02 2.61 2w9uA12 PRO 43 HG2 0.00 -0.05 0.11 -0.04 2.03 2.05 2w9uA12 PRO 43 HG3 -0.04 0.08 0.14 -0.04 2.03 2.17 2w9uA12 PRO 43 HD2 0.09 0.04 0.26 -0.04 3.68 4.03 2w9uA12 PRO 43 HD3 -0.07 0.17 0.21 -0.04 3.65 3.93 2w9uA12 GLY 44 H -0.11 -0.03 0.11 -0.55 8.43 7.85 2w9uA12 GLY 44 HA2 -0.02 0.19 0.59 -0.51 4.01 4.26 2w9uA12 GLY 44 HA3 -0.26 -0.04 0.37 -0.51 4.01 3.57 2w9uA12 ASN 45 H -0.09 0.20 0.10 -0.55 8.53 8.19 2w9uA12 ASN 45 HA 0.14 0.18 0.90 -0.75 4.76 5.22 2w9uA12 ASN 45 HB2 0.11 0.04 -0.02 -0.04 2.88 2.97 2w9uA12 ASN 45 HB3 0.14 0.02 -0.10 -0.04 2.79 2.81 2w9uA12 ASN 45 HD21 0.15 0.01 -0.03 -0.04 7.03 7.12 2w9uA12 ASN 45 HD22 0.24 0.04 0.03 -0.04 7.74 8.01 2w9uA12 GLY 46 H 0.13 0.19 0.00 -0.55 8.43 8.20 2w9uA12 GLY 46 HA2 0.03 0.22 0.59 -0.51 4.01 4.34 2w9uA12 GLY 46 HA3 0.05 0.06 0.14 -0.51 4.01 3.75