============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 13 0.840 1.170 13.138 -3.032 -99.200 -91.000 PHE 22 1.000 -1.377 7.801 2.467 -99.200 -91.000 HIS 29 0.900 6.966 7.438 -2.459 -99.200 -91.000 HIS 31 0.900 -1.156 2.994 3.332 -99.200 -91.000 HIS 35 0.900 -1.607 -1.685 1.224 -99.200 -91.000 HIS 40 0.900 -7.331 -13.080 4.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytoA20 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.64 2ytoA20 GLY 1 HA3 -0.00 -0.04 0.10 -0.51 4.01 3.56 2ytoA20 SER 2 H -0.01 0.11 0.12 -0.55 8.46 8.15 2ytoA20 SER 2 HA -0.00 0.21 0.96 -0.75 4.49 4.90 2ytoA20 SER 2 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 2ytoA20 SER 2 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 2ytoA20 SER 3 H -0.00 0.26 0.21 -0.55 8.46 8.39 2ytoA20 SER 3 HA 0.00 0.08 0.55 -0.75 4.49 4.37 2ytoA20 SER 3 HB2 0.00 0.03 0.13 -0.04 3.95 4.07 2ytoA20 SER 3 HB3 -0.00 0.16 -0.28 -0.04 3.93 3.77 2ytoA20 GLY 4 H 0.00 0.30 0.22 -0.55 8.43 8.40 2ytoA20 GLY 4 HA2 -0.00 0.14 0.60 -0.51 4.01 4.24 2ytoA20 GLY 4 HA3 -0.00 0.02 0.28 -0.51 4.01 3.80 2ytoA20 SER 5 H -0.00 0.28 0.11 -0.55 8.46 8.30 2ytoA20 SER 5 HA -0.01 0.07 0.63 -0.75 4.49 4.43 2ytoA20 SER 5 HB2 -0.00 0.03 -0.11 -0.04 3.95 3.82 2ytoA20 SER 5 HB3 -0.00 -0.12 -0.10 -0.04 3.93 3.66 2ytoA20 SER 6 H -0.01 0.13 0.12 -0.55 8.46 8.16 2ytoA20 SER 6 HA -0.01 0.14 0.51 -0.75 4.49 4.38 2ytoA20 SER 6 HB2 -0.01 -0.09 0.14 -0.04 3.95 3.94 2ytoA20 SER 6 HB3 -0.01 0.06 -0.02 -0.04 3.93 3.93 2ytoA20 GLY 7 H -0.01 -0.10 0.02 -0.55 8.43 7.80 2ytoA20 GLY 7 HA2 -0.01 0.06 0.15 -0.51 4.01 3.71 2ytoA20 GLY 7 HA3 -0.01 0.23 0.73 -0.51 4.01 4.45 2ytoA20 THR 8 H -0.01 0.05 0.04 -0.55 8.28 7.81 2ytoA20 THR 8 HA -0.01 0.21 0.91 -0.75 4.39 4.75 2ytoA20 THR 8 HB -0.02 -0.01 0.09 -0.04 4.32 4.35 2ytoA20 THR 8 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 2ytoA20 GLY 9 H -0.01 0.25 -0.09 -0.55 8.43 8.04 2ytoA20 GLY 9 HA2 -0.00 0.20 0.86 -0.51 4.01 4.56 2ytoA20 GLY 9 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 2ytoA20 GLU 10 H -0.01 0.05 -0.14 -0.55 8.60 7.96 2ytoA20 GLU 10 HA -0.01 0.13 0.47 -0.75 4.29 4.13 2ytoA20 GLU 10 HB2 -0.00 0.03 0.02 -0.04 2.09 2.10 2ytoA20 GLU 10 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.00 2ytoA20 GLU 10 HG2 -0.00 -0.11 0.05 -0.04 2.34 2.24 2ytoA20 GLU 10 HG3 0.00 0.05 -0.12 -0.04 2.34 2.23 2ytoA20 LYS 11 H 0.01 -0.07 -0.09 -0.55 8.42 7.71 2ytoA20 LYS 11 HA 0.03 0.02 0.38 -0.75 4.32 3.99 2ytoA20 LYS 11 HB2 0.03 -0.06 0.06 -0.04 1.87 1.86 2ytoA20 LYS 11 HB3 0.11 0.20 0.13 -0.04 1.79 2.19 2ytoA20 LYS 11 HG2 0.07 0.04 -0.09 -0.04 1.46 1.44 2ytoA20 LYS 11 HG3 0.02 -0.09 0.00 -0.04 1.46 1.35 2ytoA20 LYS 11 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 2ytoA20 LYS 11 HD3 -0.01 -0.08 -0.43 -0.04 1.68 1.11 2ytoA20 LYS 11 HE2 -0.07 0.03 -0.11 -0.04 2.99 2.81 2ytoA20 LYS 11 HE3 -0.01 -0.03 -0.14 -0.04 2.99 2.77 2ytoA20 PRO 12 HA -0.11 0.14 0.46 -0.51 4.44 4.43 2ytoA20 PRO 12 HB2 -0.59 -0.02 -0.01 -0.04 2.28 1.61 2ytoA20 PRO 12 HB3 -0.18 0.04 0.14 -0.04 2.02 1.97 2ytoA20 PRO 12 HG2 -0.20 -0.07 0.13 -0.04 2.03 1.85 2ytoA20 PRO 12 HG3 -0.07 0.03 0.13 -0.04 2.03 2.09 2ytoA20 PRO 12 HD2 0.10 0.15 0.35 -0.04 3.68 4.25 2ytoA20 PRO 12 HD3 0.00 0.13 0.24 -0.04 3.65 3.99 2ytoA20 TYR 13 H 0.10 0.13 -0.03 -0.55 8.29 7.94 2ytoA20 TYR 13 HA 0.07 0.17 0.61 -0.75 4.56 4.66 2ytoA20 TYR 13 HB2 0.17 -0.10 -0.12 -0.04 3.06 2.97 2ytoA20 TYR 13 HB3 0.08 -0.05 -0.02 -0.04 2.98 2.95 2ytoA20 TYR 13 HD2 0.05 0.07 -0.17 -0.04 7.15 7.05 2ytoA20 TYR 13 HE2 0.00 0.13 -0.06 -0.04 6.85 6.88 2ytoA20 LYS 14 H 0.24 0.12 0.00 -0.55 8.42 8.23 2ytoA20 LYS 14 HA 0.24 0.16 0.66 -0.75 4.32 4.62 2ytoA20 LYS 14 HB2 0.09 0.21 -0.19 -0.04 1.87 1.94 2ytoA20 LYS 14 HB3 0.08 -0.00 -0.10 -0.04 1.79 1.73 2ytoA20 LYS 14 HG2 0.05 0.01 -0.17 -0.04 1.46 1.30 2ytoA20 LYS 14 HG3 0.09 0.03 -0.43 -0.04 1.46 1.11 2ytoA20 LYS 14 HD2 0.05 -0.03 -0.67 -0.04 1.69 1.00 2ytoA20 LYS 14 HD3 0.03 0.03 -0.14 -0.04 1.68 1.56 2ytoA20 LYS 14 HE2 0.02 0.03 -0.17 -0.04 2.99 2.83 2ytoA20 LYS 14 HE3 0.02 -0.10 -0.31 -0.04 2.99 2.57 2ytoA20 CYS 15 H 0.39 0.57 0.27 -0.55 8.50 9.18 2ytoA20 CYS 15 HA 0.18 0.01 0.42 -0.75 4.58 4.44 2ytoA20 CYS 15 HB2 0.49 0.08 0.16 -0.04 2.97 3.67 2ytoA20 CYS 15 HB3 0.30 -0.25 0.30 -0.04 2.97 3.29 2ytoA20 SER 16 H 0.09 0.14 0.22 -0.55 8.46 8.36 2ytoA20 SER 16 HA 0.04 0.18 0.54 -0.75 4.49 4.50 2ytoA20 SER 16 HB2 0.04 -0.05 0.17 -0.04 3.95 4.07 2ytoA20 SER 16 HB3 0.02 0.03 0.22 -0.04 3.93 4.16 2ytoA20 ASP 17 H 0.04 -0.04 -0.87 -0.55 8.40 6.97 2ytoA20 ASP 17 HA -0.07 0.27 0.89 -0.75 4.63 4.97 2ytoA20 ASP 17 HB2 -0.22 -0.17 0.04 -0.04 2.71 2.33 2ytoA20 ASP 17 HB3 -0.38 0.10 -0.03 -0.04 2.70 2.34 2ytoA20 CYS 18 H -0.02 -0.12 0.06 -0.55 8.50 7.87 2ytoA20 CYS 18 HA -0.04 0.29 0.84 -0.75 4.58 4.92 2ytoA20 CYS 18 HB2 0.11 0.08 -0.01 -0.04 2.97 3.11 2ytoA20 CYS 18 HB3 -0.02 0.02 -0.02 -0.04 2.97 2.91 2ytoA20 GLY 19 H 0.12 -0.15 0.11 -0.55 8.43 7.95 2ytoA20 GLY 19 HA2 0.05 0.11 0.29 -0.51 4.01 3.95 2ytoA20 GLY 19 HA3 0.03 0.26 0.96 -0.51 4.01 4.75 2ytoA20 LYS 20 H 0.11 0.19 0.25 -0.55 8.42 8.42 2ytoA20 LYS 20 HA -0.11 0.21 0.84 -0.75 4.32 4.50 2ytoA20 LYS 20 HB2 -0.11 0.12 -0.10 -0.04 1.87 1.74 2ytoA20 LYS 20 HB3 -0.07 -0.13 0.04 -0.04 1.79 1.58 2ytoA20 LYS 20 HG2 -1.61 -0.04 -0.24 -0.04 1.46 -0.47 2ytoA20 LYS 20 HG3 -0.54 -0.01 0.13 -0.04 1.46 1.01 2ytoA20 LYS 20 HD2 -0.48 -0.03 -0.03 -0.04 1.69 1.10 2ytoA20 LYS 20 HD3 -0.61 -0.00 -0.02 -0.04 1.68 1.01 2ytoA20 LYS 20 HE2 -0.16 0.05 0.03 -0.04 2.99 2.87 2ytoA20 LYS 20 HE3 -0.10 0.01 0.00 -0.04 2.99 2.85 2ytoA20 ALA 21 H -0.28 0.20 0.19 -0.55 8.40 7.96 2ytoA20 ALA 21 HA 0.09 0.18 0.91 -0.75 4.34 4.77 2ytoA20 ALA 21 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 2ytoA20 PHE 22 H 0.30 0.38 0.03 -0.55 8.34 8.50 2ytoA20 PHE 22 HA -0.00 0.21 0.74 -0.75 4.62 4.82 2ytoA20 PHE 22 HB2 -0.02 0.01 -0.15 -0.04 3.15 2.94 2ytoA20 PHE 22 HB3 -0.05 -0.16 0.05 -0.04 3.06 2.86 2ytoA20 PHE 22 HD2 -0.01 -0.05 -0.32 -0.04 7.28 6.86 2ytoA20 PHE 22 HE2 -0.11 0.02 -0.09 -0.04 7.38 7.16 2ytoA20 PHE 22 HZ -1.22 0.02 -0.06 -0.04 7.32 6.01 2ytoA20 THR 23 H 0.17 0.02 0.18 -0.55 8.28 8.10 2ytoA20 THR 23 HA 0.21 0.25 0.99 -0.75 4.39 5.08 2ytoA20 THR 23 HB 0.06 -0.05 0.11 -0.04 4.32 4.40 2ytoA20 THR 23 HG23 0.07 0.01 -0.02 -0.04 1.22 1.24 2ytoA20 ARG 24 H 0.03 -0.04 0.20 -0.55 8.46 8.10 2ytoA20 ARG 24 HA -0.07 0.30 0.93 -0.75 4.34 4.75 2ytoA20 ARG 24 HB2 -0.09 -0.10 0.08 -0.04 1.90 1.74 2ytoA20 ARG 24 HB3 -0.03 0.17 0.08 -0.04 1.80 1.98 2ytoA20 ARG 24 HG2 0.02 0.01 0.15 -0.04 1.67 1.81 2ytoA20 ARG 24 HG3 -0.04 -0.23 0.14 -0.04 1.67 1.51 2ytoA20 ARG 24 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 2ytoA20 ARG 24 HD3 -0.00 0.11 0.03 -0.04 3.22 3.32 2ytoA20 LYS 25 H -0.26 0.26 0.17 -0.55 8.42 8.04 2ytoA20 LYS 25 HA -0.85 0.12 0.37 -0.75 4.32 3.20 2ytoA20 LYS 25 HB2 -0.23 0.08 0.16 -0.04 1.87 1.83 2ytoA20 LYS 25 HB3 -0.32 -0.01 0.10 -0.04 1.79 1.52 2ytoA20 LYS 25 HG2 -0.35 0.06 -0.01 -0.04 1.46 1.13 2ytoA20 LYS 25 HG3 -0.99 -0.05 -0.01 -0.04 1.46 0.37 2ytoA20 LYS 25 HD2 -0.18 -0.04 0.02 -0.04 1.69 1.45 2ytoA20 LYS 25 HD3 0.05 0.05 0.02 -0.04 1.68 1.76 2ytoA20 LYS 25 HE2 0.10 0.03 -0.00 -0.04 2.99 3.07 2ytoA20 LYS 25 HE3 0.19 -0.04 0.00 -0.04 2.99 3.10 2ytoA20 SER 26 H -0.23 0.11 -0.10 -0.55 8.46 7.70 2ytoA20 SER 26 HA -0.18 0.12 0.42 -0.75 4.49 4.09 2ytoA20 SER 26 HB2 -0.06 0.09 -0.00 -0.04 3.95 3.93 2ytoA20 SER 26 HB3 -0.10 0.06 0.08 -0.04 3.93 3.92 2ytoA20 GLY 27 H -0.13 -0.01 -0.34 -0.55 8.43 7.40 2ytoA20 GLY 27 HA2 0.01 0.10 0.32 -0.51 4.01 3.93 2ytoA20 GLY 27 HA3 0.03 -0.03 0.30 -0.51 4.01 3.80 2ytoA20 LEU 28 H -0.38 0.30 -0.45 -0.55 8.37 7.29 2ytoA20 LEU 28 HA -1.60 0.12 0.63 -0.75 4.35 2.75 2ytoA20 LEU 28 HB2 -1.26 -0.04 -0.06 -0.04 1.64 0.23 2ytoA20 LEU 28 HB3 -0.46 0.11 0.09 -0.04 1.64 1.34 2ytoA20 LEU 28 HG -0.14 0.06 -0.36 -0.04 1.64 1.16 2ytoA20 LEU 28 HD13 -0.38 -0.01 -0.02 -0.04 0.93 0.47 2ytoA20 LEU 28 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.79 2ytoA20 HIS 29 H -0.11 0.53 0.11 -0.55 8.41 8.39 2ytoA20 HIS 29 HA -0.11 0.01 0.34 -0.75 4.63 4.12 2ytoA20 HIS 29 HB2 -0.12 -0.03 0.20 -0.04 3.26 3.28 2ytoA20 HIS 29 HB3 -0.07 0.03 -0.03 -0.04 3.20 3.08 2ytoA20 HIS 29 HD2 -0.12 -0.08 0.04 -0.04 6.97 6.77 2ytoA20 HIS 29 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.67 2ytoA20 ILE 30 H -0.01 0.56 -0.29 -0.55 8.25 7.96 2ytoA20 ILE 30 HA -0.01 0.04 0.40 -0.75 4.18 3.86 2ytoA20 ILE 30 HB 0.01 0.07 0.00 -0.04 1.89 1.93 2ytoA20 ILE 30 HG12 0.00 -0.01 -0.01 -0.04 1.49 1.43 2ytoA20 ILE 30 HG13 0.00 -0.05 0.03 -0.04 1.21 1.16 2ytoA20 ILE 30 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.80 2ytoA20 ILE 30 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 2ytoA20 HIS 31 H 0.00 0.19 -0.30 -0.55 8.41 7.76 2ytoA20 HIS 31 HA -0.02 0.03 0.43 -0.75 4.63 4.32 2ytoA20 HIS 31 HB2 0.20 0.02 0.15 -0.04 3.26 3.59 2ytoA20 HIS 31 HB3 -0.25 0.04 0.30 -0.04 3.20 3.25 2ytoA20 HIS 31 HD2 0.14 -0.07 -0.06 -0.04 6.97 6.94 2ytoA20 HIS 31 HE1 0.17 0.04 -0.07 -0.04 7.75 7.85 2ytoA20 GLN 32 H -0.02 0.69 -0.01 -0.55 8.47 8.58 2ytoA20 GLN 32 HA -0.00 -0.07 0.29 -0.75 4.36 3.82 2ytoA20 GLN 32 HB2 -0.06 0.18 0.05 -0.04 2.15 2.28 2ytoA20 GLN 32 HB3 0.00 0.01 -0.05 -0.04 2.02 1.95 2ytoA20 GLN 32 HG2 0.12 -0.12 0.01 -0.04 2.40 2.38 2ytoA20 GLN 32 HG3 -0.02 0.08 -0.18 -0.04 2.39 2.23 2ytoA20 GLN 32 HE21 0.04 0.01 -0.03 -0.04 6.97 6.95 2ytoA20 GLN 32 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 2ytoA20 GLN 33 H -0.10 0.31 -0.52 -0.55 8.47 7.61 2ytoA20 GLN 33 HA -0.07 -0.01 0.23 -0.75 4.36 3.76 2ytoA20 GLN 33 HB2 -0.08 0.25 0.11 -0.04 2.15 2.39 2ytoA20 GLN 33 HB3 -0.06 -0.07 -0.02 -0.04 2.02 1.83 2ytoA20 GLN 33 HG2 -0.06 0.10 0.09 -0.04 2.40 2.49 2ytoA20 GLN 33 HG3 -0.04 -0.05 0.07 -0.04 2.39 2.33 2ytoA20 GLN 33 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.90 2ytoA20 GLN 33 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 2ytoA20 SER 34 H -0.25 0.48 -0.18 -0.55 8.46 7.96 2ytoA20 SER 34 HA -0.16 -0.05 0.34 -0.75 4.49 3.87 2ytoA20 SER 34 HB2 -0.75 0.13 0.08 -0.04 3.95 3.36 2ytoA20 SER 34 HB3 -0.33 -0.06 0.01 -0.04 3.93 3.50 2ytoA20 HIS 35 H -0.46 0.58 -0.49 -0.55 8.41 7.49 2ytoA20 HIS 35 HA -0.04 0.01 0.53 -0.75 4.63 4.38 2ytoA20 HIS 35 HB2 -0.06 0.06 0.18 -0.04 3.26 3.40 2ytoA20 HIS 35 HB3 -0.03 -0.05 0.13 -0.04 3.20 3.20 2ytoA20 HIS 35 HD2 -0.12 -0.04 0.06 -0.04 6.97 6.83 2ytoA20 HIS 35 HE1 0.04 0.01 -0.07 -0.04 7.75 7.69 2ytoA20 THR 36 H -0.03 0.42 -0.41 -0.55 8.28 7.71 2ytoA20 THR 36 HA 0.01 0.14 0.94 -0.75 4.39 4.72 2ytoA20 THR 36 HB -0.03 0.05 0.02 -0.04 4.32 4.32 2ytoA20 THR 36 HG23 -0.03 -0.05 -0.07 -0.04 1.22 1.02 2ytoA20 GLY 37 H -0.00 0.23 0.06 -0.55 8.43 8.17 2ytoA20 GLY 37 HA2 0.01 0.14 0.77 -0.51 4.01 4.41 2ytoA20 GLY 37 HA3 0.00 0.03 0.33 -0.51 4.01 3.87 2ytoA20 GLU 38 H 0.03 0.16 -0.12 -0.55 8.60 8.13 2ytoA20 GLU 38 HA 0.04 0.09 0.32 -0.75 4.29 3.99 2ytoA20 GLU 38 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 2ytoA20 GLU 38 HB3 0.05 -0.14 0.07 -0.04 1.99 1.93 2ytoA20 GLU 38 HG2 0.05 0.05 -0.03 -0.04 2.34 2.37 2ytoA20 GLU 38 HG3 0.08 0.01 -0.16 -0.04 2.34 2.23 2ytoA20 ARG 39 H 0.04 0.02 -0.16 -0.55 8.46 7.80 2ytoA20 ARG 39 HA 0.03 -0.05 0.25 -0.75 4.34 3.81 2ytoA20 ARG 39 HB2 0.03 0.07 -0.29 -0.04 1.90 1.66 2ytoA20 ARG 39 HB3 0.04 0.15 0.26 -0.04 1.80 2.21 2ytoA20 ARG 39 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 2ytoA20 ARG 39 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 2ytoA20 ARG 39 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 2ytoA20 ARG 39 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 2ytoA20 HIS 40 H 0.09 0.06 -0.16 -0.55 8.41 7.85 2ytoA20 HIS 40 HA 0.01 0.06 0.55 -0.75 4.63 4.49 2ytoA20 HIS 40 HB2 0.01 0.22 -0.30 -0.04 3.26 3.15 2ytoA20 HIS 40 HB3 0.01 -0.04 -0.12 -0.04 3.20 3.01 2ytoA20 HIS 40 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 2ytoA20 HIS 40 HE1 0.01 0.03 -0.09 -0.04 7.75 7.65 2ytoA20 SER 41 H -0.26 0.16 0.04 -0.55 8.46 7.85 2ytoA20 SER 41 HA -0.02 -0.01 0.43 -0.75 4.49 4.14 2ytoA20 SER 41 HB2 -0.08 -0.02 0.12 -0.04 3.95 3.93 2ytoA20 SER 41 HB3 -0.15 0.02 0.21 -0.04 3.93 3.98 2ytoA20 GLY 42 H 0.07 0.16 0.26 -0.55 8.43 8.37 2ytoA20 GLY 42 HA2 0.06 0.01 0.38 -0.51 4.01 3.95 2ytoA20 GLY 42 HA3 0.17 0.05 0.46 -0.51 4.01 4.18 2ytoA20 PRO 43 HA 0.03 0.08 0.47 -0.51 4.44 4.51 2ytoA20 PRO 43 HB2 0.01 0.04 0.10 -0.04 2.28 2.39 2ytoA20 PRO 43 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 2ytoA20 PRO 43 HG2 0.02 0.06 -0.01 -0.04 2.03 2.05 2ytoA20 PRO 43 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2ytoA20 PRO 43 HD2 0.03 0.13 0.15 -0.04 3.68 3.95 2ytoA20 PRO 43 HD3 0.03 -0.01 0.20 -0.04 3.65 3.83 2ytoA20 SER 44 H 0.01 0.20 0.24 -0.55 8.46 8.36 2ytoA20 SER 44 HA 0.01 0.07 0.46 -0.75 4.49 4.28 2ytoA20 SER 44 HB2 0.01 0.25 -0.22 -0.04 3.95 3.94 2ytoA20 SER 44 HB3 -0.00 -0.08 -0.08 -0.04 3.93 3.72 2ytoA20 SER 45 H 0.00 0.34 0.20 -0.55 8.46 8.45 2ytoA20 SER 45 HA -0.00 0.12 0.67 -0.75 4.49 4.53 2ytoA20 SER 45 HB2 0.00 0.01 -0.26 -0.04 3.95 3.66 2ytoA20 SER 45 HB3 0.00 0.02 -0.06 -0.04 3.93 3.85 2ytoA20 GLY 46 H -0.00 0.15 0.06 -0.55 8.43 8.09 2ytoA20 GLY 46 HA2 -0.00 0.03 0.20 -0.51 4.01 3.74 2ytoA20 GLY 46 HA3 -0.00 0.10 0.26 -0.51 4.01 3.86