============================================================================= 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 2.023 2.313 -7.430 -99.200 -91.000 TRP6 23 1.020 2.546 4.413 -8.362 -99.200 -91.000 HIS 30 0.900 5.079 5.981 -4.488 -99.200 -91.000 TYR 31 0.840 9.100 0.369 1.362 -99.200 -91.000 TYR 42 0.840 5.811 10.764 0.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9uA41 ALA 1 HA -0.00 -0.06 0.23 -0.75 4.34 3.75 2w9uA41 ALA 1 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.35 2w9uA41 MET 2 H -0.00 0.20 0.13 -0.55 8.47 8.25 2w9uA41 MET 2 HA -0.00 0.12 0.89 -0.75 4.52 4.77 2w9uA41 MET 2 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 2w9uA41 MET 2 HB3 -0.00 0.07 0.01 -0.04 2.03 2.07 2w9uA41 MET 2 HG2 -0.00 -0.05 0.03 -0.04 2.63 2.57 2w9uA41 MET 2 HG3 -0.00 0.21 -0.20 -0.04 2.56 2.52 2w9uA41 MET 2 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2w9uA41 ASP 3 H -0.00 0.09 0.12 -0.55 8.40 8.06 2w9uA41 ASP 3 HA -0.00 0.14 0.53 -0.75 4.63 4.55 2w9uA41 ASP 3 HB2 -0.00 -0.03 0.10 -0.04 2.71 2.74 2w9uA41 ASP 3 HB3 -0.00 0.04 0.07 -0.04 2.70 2.76 2w9uA41 CYS 4 H -0.00 0.23 0.16 -0.55 8.50 8.34 2w9uA41 CYS 4 HA -0.00 0.12 0.69 -0.75 4.58 4.63 2w9uA41 CYS 4 HB2 -0.00 -0.15 -0.10 -0.04 2.97 2.68 2w9uA41 CYS 4 HB3 -0.00 0.12 -0.31 -0.04 2.97 2.74 2w9uA41 THR 5 H -0.01 0.12 -0.02 -0.55 8.28 7.82 2w9uA41 THR 5 HA -0.01 0.26 0.77 -0.75 4.39 4.66 2w9uA41 THR 5 HB -0.01 -0.15 0.15 -0.04 4.32 4.27 2w9uA41 THR 5 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.19 2w9uA41 THR 6 H -0.00 0.28 -0.40 -0.55 8.28 7.61 2w9uA41 THR 6 HA -0.00 -0.13 0.20 -0.75 4.39 3.71 2w9uA41 THR 6 HB 0.00 0.07 -0.04 -0.04 4.32 4.31 2w9uA41 THR 6 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 2w9uA41 GLY 7 H 0.00 0.06 0.06 -0.55 8.43 8.01 2w9uA41 GLY 7 HA2 -0.01 0.12 0.48 -0.51 4.01 4.09 2w9uA41 GLY 7 HA3 0.01 0.09 0.45 -0.51 4.01 4.05 2w9uA41 PRO 8 HA 0.09 0.13 0.63 -0.51 4.44 4.78 2w9uA41 PRO 8 HB2 -0.14 0.32 0.21 -0.04 2.28 2.64 2w9uA41 PRO 8 HB3 0.13 -0.02 0.19 -0.04 2.02 2.28 2w9uA41 PRO 8 HG2 -0.19 -0.11 0.25 -0.04 2.03 1.94 2w9uA41 PRO 8 HG3 -0.19 0.05 0.17 -0.04 2.03 2.02 2w9uA41 PRO 8 HD2 -0.06 0.34 0.39 -0.04 3.68 4.31 2w9uA41 PRO 8 HD3 -0.02 0.11 0.28 -0.04 3.65 3.99 2w9uA41 CYS 9 H -0.05 0.29 0.02 -0.55 8.50 8.22 2w9uA41 CYS 9 HA -0.04 0.23 0.85 -0.75 4.58 4.88 2w9uA41 CYS 9 HB2 -0.08 0.10 -0.14 -0.04 2.97 2.81 2w9uA41 CYS 9 HB3 -0.04 0.05 0.33 -0.04 2.97 3.27 2w9uA41 CYS 10 H -0.00 0.51 -0.44 -0.55 8.50 8.02 2w9uA41 CYS 10 HA -0.01 0.02 0.31 -0.75 4.58 4.14 2w9uA41 CYS 10 HB2 -0.01 -0.25 0.05 -0.04 2.97 2.72 2w9uA41 CYS 10 HB3 -0.01 0.08 0.22 -0.04 2.97 3.22 2w9uA41 ARG 11 H -0.00 -0.13 0.10 -0.55 8.46 7.87 2w9uA41 ARG 11 HA 0.00 0.12 0.42 -0.75 4.34 4.13 2w9uA41 ARG 11 HB2 0.00 0.04 0.01 -0.04 1.90 1.91 2w9uA41 ARG 11 HB3 0.01 0.30 0.18 -0.04 1.80 2.25 2w9uA41 ARG 11 HG2 -0.00 -0.05 -0.47 -0.04 1.67 1.11 2w9uA41 ARG 11 HG3 -0.00 -0.08 -0.10 -0.04 1.67 1.44 2w9uA41 ARG 11 HD2 -0.00 0.01 -0.09 -0.04 3.22 3.10 2w9uA41 ARG 11 HD3 -0.00 0.01 -0.10 -0.04 3.22 3.09 2w9uA41 GLN 12 H -0.00 0.05 0.07 -0.55 8.47 8.05 2w9uA41 GLN 12 HA -0.00 0.24 0.55 -0.75 4.36 4.39 2w9uA41 GLN 12 HB2 -0.00 -0.04 -0.03 -0.04 2.15 2.04 2w9uA41 GLN 12 HB3 -0.00 0.10 0.07 -0.04 2.02 2.15 2w9uA41 GLN 12 HG2 -0.00 0.05 -0.06 -0.04 2.40 2.34 2w9uA41 GLN 12 HG3 -0.00 -0.03 -0.04 -0.04 2.39 2.28 2w9uA41 GLN 12 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 2w9uA41 GLN 12 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 2w9uA41 CYS 13 H -0.00 -0.17 -0.54 -0.55 8.50 7.24 2w9uA41 CYS 13 HA -0.00 -0.12 0.18 -0.75 4.58 3.88 2w9uA41 CYS 13 HB2 -0.00 -0.01 -0.19 -0.04 2.97 2.73 2w9uA41 CYS 13 HB3 -0.00 0.32 0.18 -0.04 2.97 3.43 2w9uA41 LYS 14 H -0.00 -0.20 -0.23 -0.55 8.42 7.44 2w9uA41 LYS 14 HA -0.00 0.19 0.33 -0.75 4.32 4.08 2w9uA41 LYS 14 HB2 -0.00 -0.07 -0.36 -0.04 1.87 1.40 2w9uA41 LYS 14 HB3 -0.00 0.04 0.10 -0.04 1.79 1.89 2w9uA41 LYS 14 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.37 2w9uA41 LYS 14 HG3 -0.00 0.16 0.25 -0.04 1.46 1.83 2w9uA41 LYS 14 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2w9uA41 LYS 14 HD3 -0.00 0.06 -0.42 -0.04 1.68 1.27 2w9uA41 LYS 14 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2w9uA41 LYS 14 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2w9uA41 LEU 15 H -0.01 -0.03 -0.03 -0.55 8.37 7.76 2w9uA41 LEU 15 HA -0.01 -0.04 0.31 -0.75 4.35 3.85 2w9uA41 LEU 15 HB2 -0.01 -0.01 -0.29 -0.04 1.64 1.29 2w9uA41 LEU 15 HB3 -0.00 0.14 -0.13 -0.04 1.64 1.61 2w9uA41 LEU 15 HG -0.01 0.15 -0.66 -0.04 1.64 1.08 2w9uA41 LEU 15 HD13 -0.01 -0.02 -0.34 -0.04 0.93 0.51 2w9uA41 LEU 15 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.64 2w9uA41 LYS 16 H -0.01 0.18 0.15 -0.55 8.42 8.19 2w9uA41 LYS 16 HA -0.01 0.02 0.23 -0.75 4.32 3.82 2w9uA41 LYS 16 HB2 -0.01 -0.03 -0.60 -0.04 1.87 1.18 2w9uA41 LYS 16 HB3 -0.02 0.07 -0.25 -0.04 1.79 1.56 2w9uA41 LYS 16 HG2 -0.02 0.11 -0.08 -0.04 1.46 1.43 2w9uA41 LYS 16 HG3 -0.01 -0.10 -0.06 -0.04 1.46 1.25 2w9uA41 LYS 16 HD2 -0.01 -0.25 -0.26 -0.04 1.69 1.14 2w9uA41 LYS 16 HD3 -0.01 0.07 -0.18 -0.04 1.68 1.52 2w9uA41 LYS 16 HE2 -0.02 0.07 -0.07 -0.04 2.99 2.93 2w9uA41 LYS 16 HE3 -0.01 -0.07 -0.11 -0.04 2.99 2.76 2w9uA41 PRO 17 HA 0.00 0.06 0.45 -0.51 4.44 4.45 2w9uA41 PRO 17 HB2 0.01 0.14 -0.03 -0.04 2.28 2.36 2w9uA41 PRO 17 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 2w9uA41 PRO 17 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 2w9uA41 PRO 17 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2w9uA41 PRO 17 HD2 -0.01 -0.00 0.15 -0.04 3.68 3.78 2w9uA41 PRO 17 HD3 -0.00 0.16 0.14 -0.04 3.65 3.91 2w9uA41 ALA 18 H 0.01 0.14 0.11 -0.55 8.40 8.12 2w9uA41 ALA 18 HA 0.03 -0.17 -0.06 -0.75 4.34 3.38 2w9uA41 ALA 18 HB3 0.02 0.04 -0.14 -0.04 1.41 1.30 2w9uA41 GLY 19 H 0.09 0.52 0.30 -0.55 8.43 8.79 2w9uA41 GLY 19 HA2 0.12 0.05 0.38 -0.51 4.01 4.05 2w9uA41 GLY 19 HA3 0.25 -0.04 0.36 -0.51 4.01 4.07 2w9uA41 THR 20 H 0.06 0.08 -0.38 -0.55 8.28 7.50 2w9uA41 THR 20 HA -0.12 0.15 0.96 -0.75 4.39 4.62 2w9uA41 THR 20 HB -0.03 0.11 0.00 -0.04 4.32 4.36 2w9uA41 THR 20 HG23 -0.06 0.00 -0.06 -0.04 1.22 1.06 2w9uA41 THR 21 H -0.43 0.17 0.15 -0.55 8.28 7.63 2w9uA41 THR 21 HA -0.52 0.20 0.66 -0.75 4.39 3.98 2w9uA41 THR 21 HB -0.12 -0.05 -0.01 -0.04 4.32 4.09 2w9uA41 THR 21 HG23 -0.30 -0.04 0.12 -0.04 1.22 0.96 2w9uA41 CYS 22 H -0.04 0.15 -0.11 -0.55 8.50 7.95 2w9uA41 CYS 22 HA 0.00 0.32 0.89 -0.75 4.58 5.04 2w9uA41 CYS 22 HB2 -0.09 -0.01 -0.18 -0.04 2.97 2.65 2w9uA41 CYS 22 HB3 -0.05 -0.03 -0.04 -0.04 2.97 2.80 2w9uA41 TRP 23 H 0.14 0.08 -0.39 -0.55 7.97 7.26 2w9uA41 TRP 23 HA -0.02 0.20 0.50 -0.75 4.62 4.54 2w9uA41 TRP 23 HB2 0.04 -0.06 -0.32 -0.04 3.23 2.84 2w9uA41 TRP 23 HB3 0.12 -0.17 0.00 -0.04 3.23 3.14 2w9uA41 TRP 23 HD1 -0.04 0.14 0.26 -0.04 7.22 7.53 2w9uA41 TRP 23 HE1 -0.05 0.00 0.04 -0.04 10.20 10.15 2w9uA41 TRP 23 HE3 0.37 -0.17 -0.21 -0.04 7.59 7.54 2w9uA41 TRP 23 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 2w9uA41 TRP 23 HZ3 0.24 0.03 -0.13 -0.04 7.13 7.24 2w9uA41 TRP 23 HH2 0.02 0.03 -0.05 -0.04 7.19 7.14 2w9uA41 LYS 24 H 0.31 -0.12 0.21 -0.55 8.42 8.27 2w9uA41 LYS 24 HA 0.08 0.05 0.49 -0.75 4.32 4.19 2w9uA41 LYS 24 HB2 0.01 -0.12 -0.04 -0.04 1.87 1.69 2w9uA41 LYS 24 HB3 0.01 0.18 0.00 -0.04 1.79 1.94 2w9uA41 LYS 24 HG2 0.01 0.10 0.21 -0.04 1.46 1.74 2w9uA41 LYS 24 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 2w9uA41 LYS 24 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 2w9uA41 LYS 24 HD3 -0.01 0.03 0.07 -0.04 1.68 1.72 2w9uA41 LYS 24 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 2w9uA41 LYS 24 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2w9uA41 THR 25 H -0.06 -0.23 -0.59 -0.55 8.28 6.84 2w9uA41 THR 25 HA -0.19 0.13 0.38 -0.75 4.39 3.95 2w9uA41 THR 25 HB -0.51 -0.30 0.00 -0.04 4.32 3.47 2w9uA41 THR 25 HG23 -0.44 0.01 0.09 -0.04 1.22 0.84 2w9uA41 SER 26 H -0.17 0.11 0.18 -0.55 8.46 8.03 2w9uA41 SER 26 HA -0.06 0.19 0.51 -0.75 4.49 4.38 2w9uA41 SER 26 HB2 -0.08 -0.01 0.16 -0.04 3.95 3.97 2w9uA41 SER 26 HB3 -0.08 -0.00 -0.00 -0.04 3.93 3.81 2w9uA41 VAL 27 H -0.18 -0.08 -0.19 -0.55 8.24 7.24 2w9uA41 VAL 27 HA -0.04 0.21 0.76 -0.75 4.13 4.30 2w9uA41 VAL 27 HB -0.09 -0.01 0.01 -0.04 2.12 1.98 2w9uA41 VAL 27 HG13 -0.25 -0.02 -0.09 -0.04 0.97 0.57 2w9uA41 VAL 27 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 2w9uA41 SER 28 H -0.15 -0.06 -0.23 -0.55 8.46 7.47 2w9uA41 SER 28 HA 0.09 0.23 0.56 -0.75 4.49 4.62 2w9uA41 SER 28 HB2 0.31 0.10 -0.29 -0.04 3.95 4.03 2w9uA41 SER 28 HB3 0.50 -0.06 -0.13 -0.04 3.93 4.20 2w9uA41 SER 29 H 0.14 0.24 -0.02 -0.55 8.46 8.28 2w9uA41 SER 29 HA 0.39 -0.35 0.52 -0.75 4.49 4.29 2w9uA41 SER 29 HB2 0.12 -0.00 0.10 -0.04 3.95 4.13 2w9uA41 SER 29 HB3 0.09 0.37 0.12 -0.04 3.93 4.47 2w9uA41 HIS 30 H 0.45 -0.07 0.14 -0.55 8.41 8.37 2w9uA41 HIS 30 HA 0.11 0.15 0.87 -0.75 4.63 5.00 2w9uA41 HIS 30 HB2 -0.12 0.02 -0.06 -0.04 3.26 3.07 2w9uA41 HIS 30 HB3 -0.16 0.10 0.11 -0.04 3.20 3.21 2w9uA41 HIS 30 HD2 0.51 -0.29 -0.26 -0.04 6.97 6.89 2w9uA41 HIS 30 HE1 -0.03 0.06 -0.81 -0.04 7.75 6.92 2w9uA41 TYR 31 H 0.17 0.32 0.15 -0.55 8.29 8.38 2w9uA41 TYR 31 HA 0.02 0.13 0.74 -0.75 4.56 4.69 2w9uA41 TYR 31 HB2 -0.02 -0.06 -0.04 -0.04 3.06 2.89 2w9uA41 TYR 31 HB3 -0.01 0.08 -0.07 -0.04 2.98 2.94 2w9uA41 TYR 31 HD2 0.01 -0.15 -0.52 -0.04 7.15 6.45 2w9uA41 TYR 31 HE2 0.01 0.11 -0.06 -0.04 6.85 6.87 2w9uA41 CYS 32 H 0.04 0.43 0.17 -0.55 8.50 8.59 2w9uA41 CYS 32 HA -0.01 0.19 0.90 -0.75 4.58 4.90 2w9uA41 CYS 32 HB2 -0.03 0.20 0.00 -0.04 2.97 3.10 2w9uA41 CYS 32 HB3 -0.00 0.06 -0.13 -0.04 2.97 2.85 2w9uA41 THR 33 H -0.00 0.21 0.16 -0.55 8.28 8.10 2w9uA41 THR 33 HA 0.03 0.14 0.93 -0.75 4.39 4.73 2w9uA41 THR 33 HB 0.01 0.06 0.15 -0.04 4.32 4.51 2w9uA41 THR 33 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 2w9uA41 GLY 34 H 0.00 0.08 -0.24 -0.55 8.43 7.73 2w9uA41 GLY 34 HA2 0.01 -0.09 0.40 -0.51 4.01 3.82 2w9uA41 GLY 34 HA3 -0.00 0.46 0.25 -0.51 4.01 4.21 2w9uA41 ARG 35 H -0.01 -0.11 -0.16 -0.55 8.46 7.64 2w9uA41 ARG 35 HA -0.00 0.23 0.82 -0.75 4.34 4.64 2w9uA41 ARG 35 HB2 0.00 0.15 -0.23 -0.04 1.90 1.78 2w9uA41 ARG 35 HB3 -0.01 -0.07 -0.04 -0.04 1.80 1.64 2w9uA41 ARG 35 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.67 2w9uA41 ARG 35 HG3 0.00 0.07 0.04 -0.04 1.67 1.74 2w9uA41 ARG 35 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.07 2w9uA41 ARG 35 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2w9uA41 SER 36 H -0.02 0.05 0.15 -0.55 8.46 8.10 2w9uA41 SER 36 HA -0.02 0.22 0.76 -0.75 4.49 4.70 2w9uA41 SER 36 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.91 2w9uA41 SER 36 HB3 -0.03 -0.17 0.08 -0.04 3.93 3.78 2w9uA41 CYS 37 H -0.02 0.20 0.13 -0.55 8.50 8.26 2w9uA41 CYS 37 HA -0.04 0.22 0.54 -0.75 4.58 4.55 2w9uA41 CYS 37 HB2 -0.02 0.02 0.10 -0.04 2.97 3.03 2w9uA41 CYS 37 HB3 -0.03 0.01 0.04 -0.04 2.97 2.95 2w9uA41 GLU 38 H -0.05 -0.02 -0.42 -0.55 8.60 7.57 2w9uA41 GLU 38 HA -0.10 0.13 0.57 -0.75 4.29 4.14 2w9uA41 GLU 38 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.03 2w9uA41 GLU 38 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.98 2w9uA41 GLU 38 HG2 -0.07 -0.01 -0.08 -0.04 2.34 2.13 2w9uA41 GLU 38 HG3 -0.10 0.10 -0.08 -0.04 2.34 2.22 2w9uA41 CYS 39 H -0.18 0.28 0.16 -0.55 8.50 8.21 2w9uA41 CYS 39 HA -0.18 0.03 0.33 -0.75 4.58 4.01 2w9uA41 CYS 39 HB2 -0.24 -0.04 -0.07 -0.04 2.97 2.58 2w9uA41 CYS 39 HB3 -0.54 -0.02 0.08 -0.04 2.97 2.46 2w9uA41 PRO 40 HA -0.14 0.03 0.39 -0.51 4.44 4.21 2w9uA41 PRO 40 HB2 -0.27 0.03 0.07 -0.04 2.28 2.07 2w9uA41 PRO 40 HB3 -0.48 0.06 0.14 -0.04 2.02 1.70 2w9uA41 PRO 40 HG2 -0.14 0.03 0.17 -0.04 2.03 2.05 2w9uA41 PRO 40 HG3 -0.11 0.02 0.15 -0.04 2.03 2.04 2w9uA41 PRO 40 HD2 -0.16 0.08 0.24 -0.04 3.68 3.80 2w9uA41 PRO 40 HD3 -0.12 0.07 0.29 -0.04 3.65 3.85 2w9uA41 SER 41 H 0.00 0.13 0.14 -0.55 8.46 8.19 2w9uA41 SER 41 HA -0.33 0.18 0.67 -0.75 4.49 4.25 2w9uA41 SER 41 HB2 0.04 -0.00 0.19 -0.04 3.95 4.13 2w9uA41 SER 41 HB3 -0.09 0.03 0.09 -0.04 3.93 3.91 2w9uA41 TYR 42 H 0.03 0.10 -0.49 -0.55 8.29 7.38 2w9uA41 TYR 42 HA 0.12 0.17 0.72 -0.75 4.56 4.82 2w9uA41 TYR 42 HB2 0.03 0.08 0.05 -0.04 3.06 3.18 2w9uA41 TYR 42 HB3 0.05 -0.03 -0.18 -0.04 2.98 2.77 2w9uA41 TYR 42 HD2 0.01 0.08 -0.13 -0.04 7.15 7.07 2w9uA41 TYR 42 HE2 0.00 0.05 -0.05 -0.04 6.85 6.82 2w9uA41 PRO 43 HA -0.47 0.14 0.50 -0.51 4.44 4.09 2w9uA41 PRO 43 HB2 -0.04 0.00 0.02 -0.04 2.28 2.21 2w9uA41 PRO 43 HB3 -0.15 -0.01 0.14 -0.04 2.02 1.95 2w9uA41 PRO 43 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 2w9uA41 PRO 43 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2w9uA41 PRO 43 HD2 0.14 0.11 0.22 -0.04 3.68 4.11 2w9uA41 PRO 43 HD3 0.02 0.11 0.13 -0.04 3.65 3.87 2w9uA41 GLY 44 H -0.06 0.14 0.18 -0.55 8.43 8.14 2w9uA41 GLY 44 HA2 0.01 0.10 0.35 -0.51 4.01 3.96 2w9uA41 GLY 44 HA3 -0.06 -0.09 0.41 -0.51 4.01 3.76 2w9uA41 ASN 45 H -0.12 0.08 0.10 -0.55 8.53 8.04 2w9uA41 ASN 45 HA -0.02 0.12 0.37 -0.75 4.76 4.47 2w9uA41 ASN 45 HB2 -0.13 -0.04 0.11 -0.04 2.88 2.78 2w9uA41 ASN 45 HB3 -0.04 -0.02 -0.03 -0.04 2.79 2.67 2w9uA41 ASN 45 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.91 2w9uA41 ASN 45 HD22 0.02 0.02 -0.06 -0.04 7.74 7.68 2w9uA41 GLY 46 H 0.01 -0.02 -0.26 -0.55 8.43 7.62 2w9uA41 GLY 46 HA2 0.09 0.22 0.28 -0.51 4.01 4.09 2w9uA41 GLY 46 HA3 0.03 0.02 0.10 -0.51 4.01 3.65