============================================================================= 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 1.839 1.976 -7.786 -99.200 -91.000 TRP6 23 1.020 1.509 4.310 -7.832 -99.200 -91.000 HIS 30 0.900 4.570 5.996 -4.844 -99.200 -91.000 TYR 31 0.840 8.717 0.619 0.897 -99.200 -91.000 TYR 42 0.840 4.352 8.732 1.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w9uA29 ALA 1 HA -0.00 -0.01 0.20 -0.75 4.34 3.77 2w9uA29 ALA 1 HB3 -0.00 -0.02 0.03 -0.04 1.41 1.38 2w9uA29 MET 2 H -0.00 0.09 0.15 -0.55 8.47 8.16 2w9uA29 MET 2 HA -0.00 0.19 0.90 -0.75 4.52 4.85 2w9uA29 MET 2 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.12 2w9uA29 MET 2 HB3 -0.00 0.02 -0.09 -0.04 2.03 1.91 2w9uA29 MET 2 HG2 -0.00 -0.01 0.11 -0.04 2.63 2.68 2w9uA29 MET 2 HG3 -0.01 0.02 -0.01 -0.04 2.56 2.53 2w9uA29 MET 2 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.05 2w9uA29 ASP 3 H -0.01 -0.01 0.19 -0.55 8.40 8.02 2w9uA29 ASP 3 HA -0.01 0.21 0.86 -0.75 4.63 4.94 2w9uA29 ASP 3 HB2 -0.01 -0.05 0.09 -0.04 2.71 2.70 2w9uA29 ASP 3 HB3 -0.01 0.08 0.05 -0.04 2.70 2.77 2w9uA29 CYS 4 H -0.01 0.12 0.18 -0.55 8.50 8.24 2w9uA29 CYS 4 HA -0.01 0.25 1.01 -0.75 4.58 5.07 2w9uA29 CYS 4 HB2 -0.01 -0.07 0.17 -0.04 2.97 3.02 2w9uA29 CYS 4 HB3 -0.01 0.04 0.21 -0.04 2.97 3.17 2w9uA29 THR 5 H -0.02 0.20 0.18 -0.55 8.28 8.09 2w9uA29 THR 5 HA -0.02 0.14 0.58 -0.75 4.39 4.33 2w9uA29 THR 5 HB -0.03 -0.09 -0.02 -0.04 4.32 4.14 2w9uA29 THR 5 HG23 -0.04 0.00 -0.01 -0.04 1.22 1.14 2w9uA29 THR 6 H -0.04 0.17 0.10 -0.55 8.28 7.96 2w9uA29 THR 6 HA -0.04 0.18 0.88 -0.75 4.39 4.66 2w9uA29 THR 6 HB -0.04 0.02 -0.05 -0.04 4.32 4.21 2w9uA29 THR 6 HG23 -0.03 0.04 -0.10 -0.04 1.22 1.10 2w9uA29 GLY 7 H -0.07 0.30 0.14 -0.55 8.43 8.25 2w9uA29 GLY 7 HA2 -0.12 0.04 0.30 -0.51 4.01 3.73 2w9uA29 GLY 7 HA3 -0.12 0.09 0.42 -0.51 4.01 3.88 2w9uA29 PRO 8 HA -0.18 0.16 0.40 -0.51 4.44 4.32 2w9uA29 PRO 8 HB2 -0.64 -0.01 -0.05 -0.04 2.28 1.54 2w9uA29 PRO 8 HB3 -0.56 0.07 0.13 -0.04 2.02 1.62 2w9uA29 PRO 8 HG2 -0.55 -0.24 0.18 -0.04 2.03 1.38 2w9uA29 PRO 8 HG3 -0.78 0.11 0.11 -0.04 2.03 1.43 2w9uA29 PRO 8 HD2 -0.26 0.07 0.36 -0.04 3.68 3.81 2w9uA29 PRO 8 HD3 -0.26 0.17 0.20 -0.04 3.65 3.72 2w9uA29 CYS 9 H -0.19 0.19 -0.34 -0.55 8.50 7.61 2w9uA29 CYS 9 HA -0.09 0.10 0.44 -0.75 4.58 4.28 2w9uA29 CYS 9 HB2 -0.13 -0.23 -0.85 -0.04 2.97 1.72 2w9uA29 CYS 9 HB3 -0.07 0.04 -0.26 -0.04 2.97 2.64 2w9uA29 CYS 10 H -0.09 0.41 -0.20 -0.55 8.50 8.08 2w9uA29 CYS 10 HA -0.04 -0.07 0.31 -0.75 4.58 4.03 2w9uA29 CYS 10 HB2 -0.06 -0.01 0.10 -0.04 2.97 2.96 2w9uA29 CYS 10 HB3 -0.04 0.04 -0.13 -0.04 2.97 2.81 2w9uA29 ARG 11 H -0.02 0.27 0.23 -0.55 8.46 8.39 2w9uA29 ARG 11 HA -0.02 0.25 0.67 -0.75 4.34 4.49 2w9uA29 ARG 11 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 2w9uA29 ARG 11 HB3 -0.01 0.05 0.12 -0.04 1.80 1.93 2w9uA29 ARG 11 HG2 -0.01 0.26 0.11 -0.04 1.67 2.00 2w9uA29 ARG 11 HG3 -0.01 -0.39 0.18 -0.04 1.67 1.40 2w9uA29 ARG 11 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.12 2w9uA29 ARG 11 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 2w9uA29 GLN 12 H -0.02 -0.35 0.13 -0.55 8.47 7.69 2w9uA29 GLN 12 HA -0.01 0.11 0.24 -0.75 4.36 3.95 2w9uA29 GLN 12 HB2 -0.01 -0.06 -0.42 -0.04 2.15 1.62 2w9uA29 GLN 12 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 2w9uA29 GLN 12 HG2 -0.01 0.13 0.32 -0.04 2.40 2.79 2w9uA29 GLN 12 HG3 -0.01 -0.02 0.09 -0.04 2.39 2.42 2w9uA29 GLN 12 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 2w9uA29 GLN 12 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.65 2w9uA29 CYS 13 H -0.02 -0.29 0.17 -0.55 8.50 7.81 2w9uA29 CYS 13 HA -0.01 0.12 0.38 -0.75 4.58 4.31 2w9uA29 CYS 13 HB2 -0.01 0.11 -0.45 -0.04 2.97 2.58 2w9uA29 CYS 13 HB3 -0.01 0.00 -0.12 -0.04 2.97 2.80 2w9uA29 LYS 14 H -0.01 0.04 0.18 -0.55 8.42 8.08 2w9uA29 LYS 14 HA -0.01 0.20 0.96 -0.75 4.32 4.71 2w9uA29 LYS 14 HB2 -0.01 -0.01 -0.11 -0.04 1.87 1.70 2w9uA29 LYS 14 HB3 -0.00 0.06 -0.09 -0.04 1.79 1.71 2w9uA29 LYS 14 HG2 -0.00 0.09 -0.04 -0.04 1.46 1.46 2w9uA29 LYS 14 HG3 -0.01 0.01 0.09 -0.04 1.46 1.51 2w9uA29 LYS 14 HD2 -0.00 0.04 -0.09 -0.04 1.69 1.59 2w9uA29 LYS 14 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.53 2w9uA29 LYS 14 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2w9uA29 LYS 14 HE3 -0.00 0.06 -0.02 -0.04 2.99 2.99 2w9uA29 LEU 15 H -0.01 0.17 0.01 -0.55 8.37 7.99 2w9uA29 LEU 15 HA -0.02 -0.08 0.17 -0.75 4.35 3.66 2w9uA29 LEU 15 HB2 -0.01 0.08 -0.33 -0.04 1.64 1.34 2w9uA29 LEU 15 HB3 -0.02 -0.21 -0.75 -0.04 1.64 0.62 2w9uA29 LEU 15 HG -0.00 -0.03 -0.05 -0.04 1.64 1.51 2w9uA29 LEU 15 HD13 0.00 -0.01 -0.57 -0.04 0.93 0.32 2w9uA29 LEU 15 HD23 -0.01 0.06 -0.07 -0.04 0.89 0.83 2w9uA29 LYS 16 H -0.02 0.29 0.15 -0.55 8.42 8.30 2w9uA29 LYS 16 HA 0.00 0.04 0.36 -0.75 4.32 3.97 2w9uA29 LYS 16 HB2 -0.01 0.05 0.15 -0.04 1.87 2.03 2w9uA29 LYS 16 HB3 0.01 0.07 0.02 -0.04 1.79 1.86 2w9uA29 LYS 16 HG2 0.00 -0.05 0.09 -0.04 1.46 1.46 2w9uA29 LYS 16 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 2w9uA29 LYS 16 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2w9uA29 LYS 16 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 2w9uA29 LYS 16 HE2 -0.01 -0.09 0.03 -0.04 2.99 2.88 2w9uA29 LYS 16 HE3 -0.02 0.11 -0.23 -0.04 2.99 2.81 2w9uA29 PRO 17 HA 0.02 0.04 0.44 -0.51 4.44 4.43 2w9uA29 PRO 17 HB2 0.03 0.13 -0.06 -0.04 2.28 2.34 2w9uA29 PRO 17 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 2w9uA29 PRO 17 HG2 0.04 0.02 0.05 -0.04 2.03 2.10 2w9uA29 PRO 17 HG3 0.02 0.03 0.06 -0.04 2.03 2.11 2w9uA29 PRO 17 HD2 0.02 0.10 0.20 -0.04 3.68 3.95 2w9uA29 PRO 17 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 2w9uA29 ALA 18 H 0.03 0.13 0.11 -0.55 8.40 8.13 2w9uA29 ALA 18 HA 0.07 -0.06 0.04 -0.75 4.34 3.63 2w9uA29 ALA 18 HB3 0.04 0.04 -0.21 -0.04 1.41 1.24 2w9uA29 GLY 19 H 0.12 0.74 0.39 -0.55 8.43 9.13 2w9uA29 GLY 19 HA2 0.04 0.11 0.60 -0.51 4.01 4.25 2w9uA29 GLY 19 HA3 0.04 -0.03 0.35 -0.51 4.01 3.86 2w9uA29 THR 20 H 0.21 0.12 0.07 -0.55 8.28 8.13 2w9uA29 THR 20 HA 0.26 0.14 0.97 -0.75 4.39 5.01 2w9uA29 THR 20 HB 0.07 0.09 0.07 -0.04 4.32 4.51 2w9uA29 THR 20 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 2w9uA29 THR 21 H -0.09 0.17 0.13 -0.55 8.28 7.93 2w9uA29 THR 21 HA -0.78 0.09 0.62 -0.75 4.39 3.56 2w9uA29 THR 21 HB -0.23 0.04 -0.06 -0.04 4.32 4.03 2w9uA29 THR 21 HG23 -0.77 0.00 0.05 -0.04 1.22 0.45 2w9uA29 CYS 22 H -0.10 -0.00 0.16 -0.55 8.50 8.01 2w9uA29 CYS 22 HA -0.02 0.28 0.92 -0.75 4.58 5.00 2w9uA29 CYS 22 HB2 -0.06 0.33 0.03 -0.04 2.97 3.23 2w9uA29 CYS 22 HB3 -0.03 0.05 -0.00 -0.04 2.97 2.95 2w9uA29 TRP 23 H 0.14 -0.08 0.06 -0.55 7.97 7.54 2w9uA29 TRP 23 HA -0.08 0.24 0.66 -0.75 4.62 4.68 2w9uA29 TRP 23 HB2 -0.15 0.00 0.13 -0.04 3.23 3.17 2w9uA29 TRP 23 HB3 -0.05 -0.21 0.31 -0.04 3.23 3.23 2w9uA29 TRP 23 HD1 -0.07 0.10 0.09 -0.04 7.22 7.30 2w9uA29 TRP 23 HE1 -0.07 0.01 0.02 -0.04 10.20 10.12 2w9uA29 TRP 23 HE3 -1.51 -0.01 -0.05 -0.04 7.59 5.98 2w9uA29 TRP 23 HZ2 -0.09 -0.01 -0.01 -0.04 7.44 7.30 2w9uA29 TRP 23 HZ3 -0.56 0.03 -0.06 -0.04 7.13 6.51 2w9uA29 TRP 23 HH2 -0.12 -0.01 -0.03 -0.04 7.19 6.99 2w9uA29 LYS 24 H 0.17 -0.17 0.28 -0.55 8.42 8.13 2w9uA29 LYS 24 HA -0.02 -0.07 0.38 -0.75 4.32 3.85 2w9uA29 LYS 24 HB2 -0.05 -0.05 -0.17 -0.04 1.87 1.56 2w9uA29 LYS 24 HB3 0.00 0.27 -0.15 -0.04 1.79 1.87 2w9uA29 LYS 24 HG2 -0.02 0.02 0.10 -0.04 1.46 1.51 2w9uA29 LYS 24 HG3 -0.03 -0.03 0.08 -0.04 1.46 1.44 2w9uA29 LYS 24 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 2w9uA29 LYS 24 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.62 2w9uA29 LYS 24 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2w9uA29 LYS 24 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2w9uA29 THR 25 H -0.32 0.01 -0.30 -0.55 8.28 7.13 2w9uA29 THR 25 HA -0.20 0.14 0.26 -0.75 4.39 3.84 2w9uA29 THR 25 HB -0.74 0.01 0.07 -0.04 4.32 3.61 2w9uA29 THR 25 HG23 -0.36 0.01 -0.06 -0.04 1.22 0.78 2w9uA29 SER 26 H -0.14 0.16 0.08 -0.55 8.46 8.00 2w9uA29 SER 26 HA -0.08 0.19 0.51 -0.75 4.49 4.36 2w9uA29 SER 26 HB2 -0.05 0.04 0.13 -0.04 3.95 4.02 2w9uA29 SER 26 HB3 -0.07 -0.02 0.19 -0.04 3.93 4.00 2w9uA29 VAL 27 H -0.14 0.51 -0.61 -0.55 8.24 7.44 2w9uA29 VAL 27 HA -0.07 0.05 0.29 -0.75 4.13 3.65 2w9uA29 VAL 27 HB -0.08 0.31 0.25 -0.04 2.12 2.56 2w9uA29 VAL 27 HG13 -0.18 -0.03 -0.33 -0.04 0.97 0.39 2w9uA29 VAL 27 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.79 2w9uA29 SER 28 H -0.26 0.06 -0.25 -0.55 8.46 7.47 2w9uA29 SER 28 HA -0.08 0.19 0.80 -0.75 4.49 4.64 2w9uA29 SER 28 HB2 -0.18 0.01 -0.22 -0.04 3.95 3.53 2w9uA29 SER 28 HB3 -0.44 -0.05 0.05 -0.04 3.93 3.45 2w9uA29 SER 29 H -0.04 0.23 0.02 -0.55 8.46 8.12 2w9uA29 SER 29 HA 0.06 -0.13 0.95 -0.75 4.49 4.63 2w9uA29 SER 29 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 2w9uA29 SER 29 HB3 -0.02 0.12 0.01 -0.04 3.93 4.00 2w9uA29 HIS 30 H 0.35 -0.22 0.29 -0.55 8.41 8.27 2w9uA29 HIS 30 HA 0.17 0.35 1.07 -0.75 4.63 5.46 2w9uA29 HIS 30 HB2 0.24 -0.15 0.09 -0.04 3.26 3.39 2w9uA29 HIS 30 HB3 0.03 0.17 0.24 -0.04 3.20 3.60 2w9uA29 HIS 30 HD2 0.03 -0.12 -0.82 -0.04 6.97 6.00 2w9uA29 HIS 30 HE1 0.24 -0.01 -0.30 -0.04 7.75 7.63 2w9uA29 TYR 31 H 0.23 0.37 0.33 -0.55 8.29 8.67 2w9uA29 TYR 31 HA 0.08 0.04 0.80 -0.75 4.56 4.72 2w9uA29 TYR 31 HB2 0.11 0.12 0.05 -0.04 3.06 3.30 2w9uA29 TYR 31 HB3 0.08 -0.03 -0.02 -0.04 2.98 2.96 2w9uA29 TYR 31 HD2 0.07 0.00 -0.57 -0.04 7.15 6.61 2w9uA29 TYR 31 HE2 0.04 0.03 -0.10 -0.04 6.85 6.78 2w9uA29 CYS 32 H 0.19 0.41 0.17 -0.55 8.50 8.72 2w9uA29 CYS 32 HA 0.03 0.13 0.85 -0.75 4.58 4.84 2w9uA29 CYS 32 HB2 0.03 0.23 0.07 -0.04 2.97 3.25 2w9uA29 CYS 32 HB3 0.05 0.05 -0.24 -0.04 2.97 2.79 2w9uA29 THR 33 H 0.04 0.17 0.14 -0.55 8.28 8.09 2w9uA29 THR 33 HA 0.08 0.19 0.89 -0.75 4.39 4.80 2w9uA29 THR 33 HB 0.08 0.08 0.17 -0.04 4.32 4.61 2w9uA29 THR 33 HG23 0.16 0.02 -0.09 -0.04 1.22 1.27 2w9uA29 GLY 34 H 0.04 0.12 -0.37 -0.55 8.43 7.68 2w9uA29 GLY 34 HA2 0.02 -0.05 0.38 -0.51 4.01 3.85 2w9uA29 GLY 34 HA3 0.02 0.39 0.23 -0.51 4.01 4.13 2w9uA29 ARG 35 H 0.02 -0.18 -0.50 -0.55 8.46 7.25 2w9uA29 ARG 35 HA 0.01 0.27 0.95 -0.75 4.34 4.81 2w9uA29 ARG 35 HB2 0.03 0.15 -0.05 -0.04 1.90 1.98 2w9uA29 ARG 35 HB3 0.01 -0.13 0.05 -0.04 1.80 1.70 2w9uA29 ARG 35 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 2w9uA29 ARG 35 HG3 0.01 -0.02 -0.06 -0.04 1.67 1.56 2w9uA29 ARG 35 HD2 0.01 0.02 0.10 -0.04 3.22 3.31 2w9uA29 ARG 35 HD3 0.02 0.09 0.00 -0.04 3.22 3.29 2w9uA29 SER 36 H -0.00 0.01 0.09 -0.55 8.46 8.01 2w9uA29 SER 36 HA -0.02 0.30 0.88 -0.75 4.49 4.90 2w9uA29 SER 36 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.99 2w9uA29 SER 36 HB3 -0.01 0.08 -0.06 -0.04 3.93 3.90 2w9uA29 CYS 37 H -0.04 0.24 0.04 -0.55 8.50 8.18 2w9uA29 CYS 37 HA -0.05 0.18 0.43 -0.75 4.58 4.38 2w9uA29 CYS 37 HB2 -0.05 0.02 -0.15 -0.04 2.97 2.76 2w9uA29 CYS 37 HB3 -0.06 -0.02 -0.16 -0.04 2.97 2.69 2w9uA29 GLU 38 H -0.08 0.08 -0.49 -0.55 8.60 7.58 2w9uA29 GLU 38 HA -0.19 0.02 0.96 -0.75 4.29 4.33 2w9uA29 GLU 38 HB2 -0.10 -0.00 0.10 -0.04 2.09 2.05 2w9uA29 GLU 38 HB3 -0.16 0.12 0.05 -0.04 1.99 1.96 2w9uA29 GLU 38 HG2 -0.09 0.09 0.00 -0.04 2.34 2.30 2w9uA29 GLU 38 HG3 -0.10 0.07 -0.25 -0.04 2.34 2.02 2w9uA29 CYS 39 H -0.30 -0.01 0.01 -0.55 8.50 7.66 2w9uA29 CYS 39 HA -0.15 0.06 0.34 -0.75 4.58 4.07 2w9uA29 CYS 39 HB2 -0.63 0.02 0.01 -0.04 2.97 2.33 2w9uA29 CYS 39 HB3 -0.15 0.06 0.03 -0.04 2.97 2.87 2w9uA29 PRO 40 HA -0.10 0.12 0.47 -0.51 4.44 4.42 2w9uA29 PRO 40 HB2 -0.79 -0.08 0.13 -0.04 2.28 1.49 2w9uA29 PRO 40 HB3 -0.18 0.04 0.16 -0.04 2.02 2.00 2w9uA29 PRO 40 HG2 -0.78 0.11 0.14 -0.04 2.03 1.47 2w9uA29 PRO 40 HG3 -0.58 0.02 0.11 -0.04 2.03 1.54 2w9uA29 PRO 40 HD2 -0.11 0.16 0.34 -0.04 3.68 4.03 2w9uA29 PRO 40 HD3 -0.12 0.02 0.30 -0.04 3.65 3.81 2w9uA29 SER 41 H 0.05 0.14 0.11 -0.55 8.46 8.21 2w9uA29 SER 41 HA 0.36 0.21 0.69 -0.75 4.49 4.99 2w9uA29 SER 41 HB2 0.11 0.00 0.08 -0.04 3.95 4.10 2w9uA29 SER 41 HB3 0.17 -0.00 0.12 -0.04 3.93 4.17 2w9uA29 TYR 42 H -0.06 0.16 -0.55 -0.55 8.29 7.30 2w9uA29 TYR 42 HA -0.02 0.23 0.79 -0.75 4.56 4.80 2w9uA29 TYR 42 HB2 0.02 -0.03 -0.02 -0.04 3.06 2.98 2w9uA29 TYR 42 HB3 0.06 0.04 -0.17 -0.04 2.98 2.86 2w9uA29 TYR 42 HD2 0.06 -0.03 -0.45 -0.04 7.15 6.68 2w9uA29 TYR 42 HE2 0.06 0.02 -0.07 -0.04 6.85 6.83 2w9uA29 PRO 43 HA -0.16 0.32 0.56 -0.51 4.44 4.65 2w9uA29 PRO 43 HB2 0.05 -0.03 0.10 -0.04 2.28 2.36 2w9uA29 PRO 43 HB3 -0.06 0.13 0.16 -0.04 2.02 2.20 2w9uA29 PRO 43 HG2 0.05 -0.21 0.16 -0.04 2.03 1.99 2w9uA29 PRO 43 HG3 -0.01 0.12 0.11 -0.04 2.03 2.20 2w9uA29 PRO 43 HD2 0.10 0.09 0.20 -0.04 3.68 4.03 2w9uA29 PRO 43 HD3 -0.10 0.19 0.12 -0.04 3.65 3.83 2w9uA29 GLY 44 H 0.12 -0.02 0.08 -0.55 8.43 8.06 2w9uA29 GLY 44 HA2 0.13 0.27 0.85 -0.51 4.01 4.75 2w9uA29 GLY 44 HA3 0.14 -0.00 0.21 -0.51 4.01 3.84 2w9uA29 ASN 45 H 0.02 0.01 0.10 -0.55 8.53 8.11 2w9uA29 ASN 45 HA -0.03 0.27 0.73 -0.75 4.76 4.98 2w9uA29 ASN 45 HB2 -0.01 0.06 0.20 -0.04 2.88 3.09 2w9uA29 ASN 45 HB3 0.01 0.03 0.05 -0.04 2.79 2.83 2w9uA29 ASN 45 HD21 0.00 0.04 0.04 -0.04 7.03 7.08 2w9uA29 ASN 45 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 2w9uA29 GLY 46 H -0.04 0.10 -0.66 -0.55 8.43 7.28 2w9uA29 GLY 46 HA2 -0.04 0.25 0.65 -0.51 4.01 4.36 2w9uA29 GLY 46 HA3 -0.04 0.10 0.08 -0.51 4.01 3.63