============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 14 0.900 4.364 2.206 2.397 -99.200 -91.000 HIS 15 0.900 -0.194 -4.537 5.955 -99.200 -91.000 PHE 21 1.000 6.429 -2.861 -11.845 -99.200 -91.000 TYR 23 0.840 8.509 -0.191 -16.188 -99.200 -91.000 HIS 37 0.900 11.299 12.296 1.726 -99.200 -91.000 HIS 39 0.900 9.953 3.584 -4.324 -99.200 -91.000 HIS 42 0.900 13.465 4.974 -8.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA9 GLY 1 HA2 0.00 -0.07 0.18 -0.51 4.01 3.61 2didA9 GLY 1 HA3 0.00 -0.01 0.09 -0.51 4.01 3.58 2didA9 SER 2 H 0.00 0.09 0.04 -0.55 8.46 8.04 2didA9 SER 2 HA 0.00 0.10 0.57 -0.75 4.49 4.41 2didA9 SER 2 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2didA9 SER 2 HB3 0.00 -0.02 0.20 -0.04 3.93 4.07 2didA9 SER 3 H 0.00 0.42 0.16 -0.55 8.46 8.50 2didA9 SER 3 HA 0.00 0.00 0.48 -0.75 4.49 4.22 2didA9 SER 3 HB2 0.00 -0.03 -0.00 -0.04 3.95 3.88 2didA9 SER 3 HB3 0.00 0.12 -0.23 -0.04 3.93 3.79 2didA9 GLY 4 H 0.00 0.22 0.09 -0.55 8.43 8.20 2didA9 GLY 4 HA2 0.00 0.06 0.32 -0.51 4.01 3.88 2didA9 GLY 4 HA3 0.00 0.08 0.50 -0.51 4.01 4.08 2didA9 SER 5 H 0.00 0.18 0.12 -0.55 8.46 8.22 2didA9 SER 5 HA 0.00 0.17 0.91 -0.75 4.49 4.81 2didA9 SER 5 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 2didA9 SER 5 HB3 0.00 0.07 0.01 -0.04 3.93 3.97 2didA9 SER 6 H 0.00 0.11 0.12 -0.55 8.46 8.15 2didA9 SER 6 HA 0.00 -0.00 0.33 -0.75 4.49 4.06 2didA9 SER 6 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 2didA9 SER 6 HB3 0.00 0.06 -0.02 -0.04 3.93 3.93 2didA9 GLY 7 H 0.01 0.08 0.16 -0.55 8.43 8.13 2didA9 GLY 7 HA2 0.01 0.11 0.76 -0.51 4.01 4.38 2didA9 GLY 7 HA3 0.01 0.04 0.31 -0.51 4.01 3.86 2didA9 GLU 8 H 0.01 0.14 0.15 -0.55 8.60 8.37 2didA9 GLU 8 HA 0.01 0.04 0.40 -0.75 4.29 3.99 2didA9 GLU 8 HB2 0.02 0.05 0.17 -0.04 2.09 2.29 2didA9 GLU 8 HB3 0.02 -0.12 -0.00 -0.04 1.99 1.85 2didA9 GLU 8 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 2didA9 GLU 8 HG3 0.01 0.06 0.08 -0.04 2.34 2.45 2didA9 SER 9 H 0.02 0.14 0.14 -0.55 8.46 8.21 2didA9 SER 9 HA 0.02 0.21 0.55 -0.75 4.49 4.51 2didA9 SER 9 HB2 0.01 -0.03 0.13 -0.04 3.95 4.02 2didA9 SER 9 HB3 0.00 -0.00 0.17 -0.04 3.93 4.06 2didA9 LEU 10 H 0.03 0.12 -0.95 -0.55 8.37 7.02 2didA9 LEU 10 HA 0.02 -0.01 0.08 -0.75 4.35 3.68 2didA9 LEU 10 HB2 0.13 0.10 -0.17 -0.04 1.64 1.66 2didA9 LEU 10 HB3 0.08 -0.12 -0.67 -0.04 1.64 0.89 2didA9 LEU 10 HG 0.05 0.07 -0.16 -0.04 1.64 1.56 2didA9 LEU 10 HD13 0.07 0.05 -0.07 -0.04 0.93 0.94 2didA9 LEU 10 HD23 0.03 -0.06 -0.30 -0.04 0.89 0.53 2didA9 CYS 11 H 0.01 0.26 0.12 -0.55 8.50 8.34 2didA9 CYS 11 HA -0.04 0.25 0.42 -0.75 4.58 4.46 2didA9 CYS 11 HB2 0.05 0.09 0.16 -0.04 2.97 3.23 2didA9 CYS 11 HB3 0.04 -0.36 0.15 -0.04 2.97 2.77 2didA9 PRO 12 HA -0.33 0.19 0.43 -0.51 4.44 4.22 2didA9 PRO 12 HB2 -0.10 0.03 0.09 -0.04 2.28 2.26 2didA9 PRO 12 HB3 -0.09 0.08 0.14 -0.04 2.02 2.11 2didA9 PRO 12 HG2 -0.09 -0.01 0.02 -0.04 2.03 1.91 2didA9 PRO 12 HG3 -0.06 0.08 0.08 -0.04 2.03 2.10 2didA9 PRO 12 HD2 -0.06 -0.02 0.24 -0.04 3.68 3.80 2didA9 PRO 12 HD3 -0.07 0.29 0.19 -0.04 3.65 4.02 2didA9 GLN 13 H -0.22 -0.25 -0.67 -0.55 8.47 6.78 2didA9 GLN 13 HA -0.19 0.30 0.88 -0.75 4.36 4.60 2didA9 GLN 13 HB2 -0.37 -0.11 0.01 -0.04 2.15 1.64 2didA9 GLN 13 HB3 -0.41 0.04 -0.05 -0.04 2.02 1.56 2didA9 GLN 13 HG2 -0.14 0.00 -0.05 -0.04 2.40 2.17 2didA9 GLN 13 HG3 -0.13 0.16 -0.08 -0.04 2.39 2.30 2didA9 GLN 13 HE21 -0.07 0.07 -0.11 -0.04 6.97 6.82 2didA9 GLN 13 HE22 -0.06 0.01 -0.08 -0.04 7.69 7.52 2didA9 HIS 14 H -0.16 -0.13 0.00 -0.55 8.41 7.58 2didA9 HIS 14 HA 0.01 0.30 0.75 -0.75 4.63 4.94 2didA9 HIS 14 HB2 -0.03 -0.13 0.07 -0.04 3.26 3.12 2didA9 HIS 14 HB3 -0.01 0.04 0.10 -0.04 3.20 3.29 2didA9 HIS 14 HD2 -0.01 0.10 -0.07 -0.04 6.97 6.95 2didA9 HIS 14 HE1 -0.02 0.05 -0.08 -0.04 7.75 7.66 2didA9 HIS 15 H -0.17 0.21 -0.18 -0.55 8.41 7.72 2didA9 HIS 15 HA 0.02 0.22 0.03 -0.75 4.63 4.14 2didA9 HIS 15 HB2 0.01 0.03 -0.39 -0.04 3.26 2.88 2didA9 HIS 15 HB3 0.01 -0.04 0.13 -0.04 3.20 3.25 2didA9 HIS 15 HD2 0.00 -0.02 -0.09 -0.04 6.97 6.82 2didA9 HIS 15 HE1 -0.02 0.01 -0.08 -0.04 7.75 7.62 2didA9 GLU 16 H 0.07 -0.12 -0.44 -0.55 8.60 7.57 2didA9 GLU 16 HA 0.06 0.27 0.95 -0.75 4.29 4.81 2didA9 GLU 16 HB2 0.04 -0.20 0.01 -0.04 2.09 1.90 2didA9 GLU 16 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2didA9 GLU 16 HG2 0.08 0.44 -0.11 -0.04 2.34 2.71 2didA9 GLU 16 HG3 0.02 -0.11 0.02 -0.04 2.34 2.22 2didA9 ALA 17 H 0.03 0.21 0.13 -0.55 8.40 8.21 2didA9 ALA 17 HA 0.02 -0.01 0.32 -0.75 4.34 3.91 2didA9 ALA 17 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2didA9 LEU 18 H 0.01 0.07 0.09 -0.55 8.37 8.00 2didA9 LEU 18 HA 0.00 0.01 0.63 -0.75 4.35 4.24 2didA9 LEU 18 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 2didA9 LEU 18 HB3 0.02 0.11 0.01 -0.04 1.64 1.74 2didA9 LEU 18 HG 0.01 -0.14 -0.26 -0.04 1.64 1.21 2didA9 LEU 18 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 2didA9 LEU 18 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.66 2didA9 SER 19 H 0.00 0.16 0.31 -0.55 8.46 8.39 2didA9 SER 19 HA 0.02 0.27 0.87 -0.75 4.49 4.89 2didA9 SER 19 HB2 0.01 -0.03 -0.13 -0.04 3.95 3.75 2didA9 SER 19 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 2didA9 LEU 20 H 0.02 0.30 0.12 -0.55 8.37 8.27 2didA9 LEU 20 HA 0.06 0.23 0.88 -0.75 4.35 4.77 2didA9 LEU 20 HB2 -0.02 -0.06 -0.32 -0.04 1.64 1.19 2didA9 LEU 20 HB3 0.00 -0.01 -0.12 -0.04 1.64 1.48 2didA9 LEU 20 HG 0.00 -0.05 -0.57 -0.04 1.64 0.99 2didA9 LEU 20 HD13 -0.02 0.01 -0.26 -0.04 0.93 0.62 2didA9 LEU 20 HD23 0.03 0.02 -0.13 -0.04 0.89 0.77 2didA9 PHE 21 H 0.14 0.63 0.30 -0.55 8.34 8.86 2didA9 PHE 21 HA -0.06 -0.10 0.94 -0.75 4.62 4.65 2didA9 PHE 21 HB2 -0.06 0.04 -0.17 -0.04 3.15 2.93 2didA9 PHE 21 HB3 -0.06 0.08 -0.02 -0.04 3.06 3.01 2didA9 PHE 21 HD2 -0.18 -0.05 -0.34 -0.04 7.28 6.67 2didA9 PHE 21 HE2 -0.45 -0.01 -0.26 -0.04 7.38 6.62 2didA9 PHE 21 HZ -0.22 0.06 -0.13 -0.04 7.32 6.98 2didA9 CYS 22 H -0.81 0.38 0.06 -0.55 8.50 7.58 2didA9 CYS 22 HA 0.02 0.21 0.91 -0.75 4.58 4.97 2didA9 CYS 22 HB2 -0.11 0.03 -0.06 -0.04 2.97 2.79 2didA9 CYS 22 HB3 -0.21 0.09 0.10 -0.04 2.97 2.90 2didA9 TYR 23 H 0.27 0.48 0.18 -0.55 8.29 8.66 2didA9 TYR 23 HA 0.28 0.15 0.51 -0.75 4.56 4.74 2didA9 TYR 23 HB2 0.07 0.07 0.28 -0.04 3.06 3.44 2didA9 TYR 23 HB3 0.06 0.05 0.03 -0.04 2.98 3.08 2didA9 TYR 23 HD2 0.14 0.10 0.01 -0.04 7.15 7.36 2didA9 TYR 23 HE2 0.04 0.01 -0.05 -0.04 6.85 6.81 2didA9 GLU 24 H 0.06 0.08 0.12 -0.55 8.60 8.31 2didA9 GLU 24 HA -0.03 0.10 0.33 -0.75 4.29 3.94 2didA9 GLU 24 HB2 -0.25 -0.07 0.18 -0.04 2.09 1.91 2didA9 GLU 24 HB3 -0.68 -0.04 0.02 -0.04 1.99 1.25 2didA9 GLU 24 HG2 -0.30 0.03 0.02 -0.04 2.34 2.05 2didA9 GLU 24 HG3 -0.19 0.06 -0.08 -0.04 2.34 2.09 2didA9 ASP 25 H -0.14 -0.12 -0.60 -0.55 8.40 6.99 2didA9 ASP 25 HA -0.06 0.14 0.54 -0.75 4.63 4.50 2didA9 ASP 25 HB2 -0.04 -0.08 -0.03 -0.04 2.71 2.51 2didA9 ASP 25 HB3 -0.01 0.04 -0.04 -0.04 2.70 2.64 2didA9 GLN 26 H -0.17 0.04 -0.27 -0.55 8.47 7.53 2didA9 GLN 26 HA -0.06 -0.02 0.41 -0.75 4.36 3.94 2didA9 GLN 26 HB2 0.01 0.07 -0.34 -0.04 2.15 1.85 2didA9 GLN 26 HB3 -0.01 0.07 0.30 -0.04 2.02 2.34 2didA9 GLN 26 HG2 0.05 -0.04 0.08 -0.04 2.40 2.45 2didA9 GLN 26 HG3 0.13 -0.06 0.14 -0.04 2.39 2.56 2didA9 GLN 26 HE21 0.18 -0.03 0.02 -0.04 6.97 7.10 2didA9 GLN 26 HE22 0.13 -0.05 -0.00 -0.04 7.69 7.72 2didA9 GLU 27 H -0.47 0.15 -0.09 -0.55 8.60 7.64 2didA9 GLU 27 HA -0.15 0.15 0.83 -0.75 4.29 4.37 2didA9 GLU 27 HB2 -0.09 0.03 -0.02 -0.04 2.09 1.97 2didA9 GLU 27 HB3 -0.08 0.14 -0.20 -0.04 1.99 1.81 2didA9 GLU 27 HG2 -0.13 -0.15 -0.10 -0.04 2.34 1.92 2didA9 GLU 27 HG3 -0.09 -0.02 -0.15 -0.04 2.34 2.03 2didA9 ALA 28 H -0.06 0.18 0.12 -0.55 8.40 8.09 2didA9 ALA 28 HA -0.10 -0.07 0.57 -0.75 4.34 3.98 2didA9 ALA 28 HB3 0.09 0.03 0.13 -0.04 1.41 1.61 2didA9 VAL 29 H -0.10 0.26 0.32 -0.55 8.24 8.17 2didA9 VAL 29 HA -0.11 0.17 0.91 -0.75 4.13 4.34 2didA9 VAL 29 HB -0.24 -0.13 0.08 -0.04 2.12 1.79 2didA9 VAL 29 HG13 -0.42 0.04 -0.09 -0.04 0.97 0.46 2didA9 VAL 29 HG23 -0.15 -0.01 -0.35 -0.04 0.95 0.40 2didA9 CYS 30 H -0.10 0.05 0.16 -0.55 8.50 8.07 2didA9 CYS 30 HA -0.03 0.22 0.96 -0.75 4.58 4.98 2didA9 CYS 30 HB2 -0.02 0.07 0.05 -0.04 2.97 3.03 2didA9 CYS 30 HB3 0.00 0.07 -0.00 -0.04 2.97 3.00 2didA9 LEU 31 H -0.05 0.27 0.11 -0.55 8.37 8.16 2didA9 LEU 31 HA -0.05 0.13 0.34 -0.75 4.35 4.01 2didA9 LEU 31 HB2 -0.05 -0.04 0.08 -0.04 1.64 1.59 2didA9 LEU 31 HB3 -0.04 0.09 0.03 -0.04 1.64 1.69 2didA9 LEU 31 HG -0.02 0.01 0.12 -0.04 1.64 1.70 2didA9 LEU 31 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 2didA9 LEU 31 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 2didA9 ILE 32 H -0.16 0.04 -0.13 -0.55 8.25 7.45 2didA9 ILE 32 HA -0.17 0.16 0.30 -0.75 4.18 3.72 2didA9 ILE 32 HB -1.10 -0.12 -0.00 -0.04 1.89 0.63 2didA9 ILE 32 HG12 -0.13 -0.12 0.06 -0.04 1.49 1.25 2didA9 ILE 32 HG13 -0.07 0.11 0.02 -0.04 1.21 1.23 2didA9 ILE 32 HG23 -0.24 0.04 -0.10 -0.04 0.93 0.58 2didA9 ILE 32 HD13 -0.07 0.03 -0.02 -0.04 0.88 0.77 2didA9 CYS 33 H -0.36 -0.08 -0.33 -0.55 8.50 7.19 2didA9 CYS 33 HA -0.12 0.05 0.27 -0.75 4.58 4.03 2didA9 CYS 33 HB2 -0.20 -0.07 0.17 -0.04 2.97 2.83 2didA9 CYS 33 HB3 -0.41 0.09 -0.04 -0.04 2.97 2.58 2didA9 ALA 34 H -0.14 0.45 -0.12 -0.55 8.40 8.04 2didA9 ALA 34 HA -0.04 -0.01 0.33 -0.75 4.34 3.87 2didA9 ALA 34 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 2didA9 ILE 35 H -0.07 0.29 -0.63 -0.55 8.25 7.28 2didA9 ILE 35 HA -0.01 0.13 0.65 -0.75 4.18 4.20 2didA9 ILE 35 HB -0.03 -0.07 0.17 -0.04 1.89 1.92 2didA9 ILE 35 HG12 -0.09 0.13 0.14 -0.04 1.49 1.63 2didA9 ILE 35 HG13 -0.09 0.09 0.01 -0.04 1.21 1.18 2didA9 ILE 35 HG23 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2didA9 ILE 35 HD13 -0.05 -0.06 -0.01 -0.04 0.88 0.72 2didA9 SER 36 H 0.02 0.53 -0.55 -0.55 8.46 7.91 2didA9 SER 36 HA -0.12 0.12 0.94 -0.75 4.49 4.68 2didA9 SER 36 HB2 -0.02 0.08 0.00 -0.04 3.95 3.97 2didA9 SER 36 HB3 0.14 -0.04 0.12 -0.04 3.93 4.10 2didA9 HIS 37 H -0.30 0.20 0.10 -0.55 8.41 7.87 2didA9 HIS 37 HA -0.03 0.10 0.28 -0.75 4.63 4.23 2didA9 HIS 37 HB2 -0.02 -0.05 0.09 -0.04 3.26 3.24 2didA9 HIS 37 HB3 -0.03 0.04 0.02 -0.04 3.20 3.18 2didA9 HIS 37 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.93 2didA9 HIS 37 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 2didA9 THR 38 H 0.04 0.04 -0.35 -0.55 8.28 7.46 2didA9 THR 38 HA -0.12 0.07 0.36 -0.75 4.39 3.94 2didA9 THR 38 HB -0.07 -0.01 -0.04 -0.04 4.32 4.17 2didA9 THR 38 HG23 -0.28 0.00 -0.05 -0.04 1.22 0.85 2didA9 HIS 39 H 0.04 0.32 -0.39 -0.55 8.41 7.84 2didA9 HIS 39 HA -0.22 0.06 0.78 -0.75 4.63 4.49 2didA9 HIS 39 HB2 -0.01 0.27 0.04 -0.04 3.26 3.52 2didA9 HIS 39 HB3 0.04 -0.08 0.07 -0.04 3.20 3.19 2didA9 HIS 39 HD2 0.26 -0.08 -0.11 -0.04 6.97 7.00 2didA9 HIS 39 HE1 0.03 0.01 -0.10 -0.04 7.75 7.65 2didA9 ARG 40 H -0.14 0.25 -0.38 -0.55 8.46 7.63 2didA9 ARG 40 HA 0.02 0.24 0.81 -0.75 4.34 4.66 2didA9 ARG 40 HB2 -0.03 0.19 0.16 -0.04 1.90 2.18 2didA9 ARG 40 HB3 -0.00 -0.04 -0.03 -0.04 1.80 1.68 2didA9 ARG 40 HG2 0.07 0.11 -0.44 -0.04 1.67 1.37 2didA9 ARG 40 HG3 0.09 -0.09 -0.04 -0.04 1.67 1.59 2didA9 ARG 40 HD2 0.04 0.07 0.02 -0.04 3.22 3.31 2didA9 ARG 40 HD3 0.08 -0.03 -0.13 -0.04 3.22 3.10 2didA9 ALA 41 H -0.14 0.13 0.03 -0.55 8.40 7.87 2didA9 ALA 41 HA 0.02 0.25 0.84 -0.75 4.34 4.70 2didA9 ALA 41 HB3 -0.01 0.00 0.16 -0.04 1.41 1.51 2didA9 HIS 42 H 0.09 0.26 -0.58 -0.55 8.41 7.64 2didA9 HIS 42 HA 0.04 0.22 0.89 -0.75 4.63 5.02 2didA9 HIS 42 HB2 0.11 0.07 -0.11 -0.04 3.26 3.29 2didA9 HIS 42 HB3 0.11 -0.16 -0.01 -0.04 3.20 3.09 2didA9 HIS 42 HD2 0.01 0.21 -0.07 -0.04 6.97 7.08 2didA9 HIS 42 HE1 -0.18 0.00 -0.06 -0.04 7.75 7.47 2didA9 THR 43 H 0.12 0.02 0.10 -0.55 8.28 7.98 2didA9 THR 43 HA 0.09 0.29 0.87 -0.75 4.39 4.89 2didA9 THR 43 HB 0.08 -0.19 0.28 -0.04 4.32 4.45 2didA9 THR 43 HG23 -0.04 0.04 -0.01 -0.04 1.22 1.17 2didA9 VAL 44 H 0.12 0.33 -0.03 -0.55 8.24 8.11 2didA9 VAL 44 HA 0.16 0.16 0.82 -0.75 4.13 4.52 2didA9 VAL 44 HB 0.08 0.07 0.05 -0.04 2.12 2.28 2didA9 VAL 44 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 2didA9 VAL 44 HG23 0.09 -0.02 -0.13 -0.04 0.95 0.85 2didA9 VAL 45 H 0.20 0.68 0.41 -0.55 8.24 8.97 2didA9 VAL 45 HA 0.11 0.22 0.92 -0.75 4.13 4.63 2didA9 VAL 45 HB 0.14 0.07 0.05 -0.04 2.12 2.33 2didA9 VAL 45 HG13 0.33 0.04 -0.29 -0.04 0.97 1.01 2didA9 VAL 45 HG23 0.21 0.01 -0.14 -0.04 0.95 0.99 2didA9 PRO 46 HA 0.04 0.15 0.60 -0.51 4.44 4.72 2didA9 PRO 46 HB2 0.02 0.06 -0.05 -0.04 2.28 2.27 2didA9 PRO 46 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2didA9 PRO 46 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 2didA9 PRO 46 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2didA9 PRO 46 HD2 0.06 0.09 0.24 -0.04 3.68 4.03 2didA9 PRO 46 HD3 0.05 0.16 0.18 -0.04 3.65 4.00 2didA9 LEU 47 H 0.04 0.57 0.06 -0.55 8.37 8.49 2didA9 LEU 47 HA 0.01 0.09 0.64 -0.75 4.35 4.33 2didA9 LEU 47 HB2 0.03 -0.11 -0.19 -0.04 1.64 1.33 2didA9 LEU 47 HB3 0.01 0.10 -0.13 -0.04 1.64 1.58 2didA9 LEU 47 HG 0.11 -0.10 -0.48 -0.04 1.64 1.12 2didA9 LEU 47 HD13 0.09 -0.00 -0.18 -0.04 0.93 0.80 2didA9 LEU 47 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 2didA9 SER 48 H -0.01 0.12 0.13 -0.55 8.46 8.16 2didA9 SER 48 HA 0.00 0.07 0.62 -0.75 4.49 4.43 2didA9 SER 48 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 2didA9 SER 48 HB3 -0.01 0.11 -0.02 -0.04 3.93 3.98 2didA9 GLY 49 H 0.00 0.07 0.10 -0.55 8.43 8.05 2didA9 GLY 49 HA2 0.00 0.14 0.58 -0.51 4.01 4.23 2didA9 GLY 49 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 2didA9 PRO 50 HA -0.00 0.03 0.44 -0.51 4.44 4.40 2didA9 PRO 50 HB2 -0.00 0.11 -0.04 -0.04 2.28 2.31 2didA9 PRO 50 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2didA9 PRO 50 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 2didA9 PRO 50 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2didA9 PRO 50 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 2didA9 PRO 50 HD3 0.00 0.13 0.15 -0.04 3.65 3.89 2didA9 SER 51 H -0.00 0.08 0.15 -0.55 8.46 8.14 2didA9 SER 51 HA -0.00 0.00 0.35 -0.75 4.49 4.09 2didA9 SER 51 HB2 -0.00 0.00 0.15 -0.04 3.95 4.06 2didA9 SER 51 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 2didA9 SER 52 H -0.00 0.14 0.22 -0.55 8.46 8.27 2didA9 SER 52 HA 0.00 0.17 0.88 -0.75 4.49 4.79 2didA9 SER 52 HB2 0.00 0.14 -0.03 -0.04 3.95 4.01 2didA9 SER 52 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 2didA9 GLY 53 H 0.00 0.19 0.05 -0.55 8.43 8.12 2didA9 GLY 53 HA2 0.00 0.26 0.76 -0.51 4.01 4.52 2didA9 GLY 53 HA3 0.00 0.05 0.16 -0.51 4.01 3.72