============================================================================= 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 3.671 2.502 2.815 -99.200 -91.000 HIS 15 0.900 0.025 -3.805 6.321 -99.200 -91.000 PHE 21 1.000 6.758 -2.580 -11.933 -99.200 -91.000 TYR 23 0.840 8.095 0.427 -16.263 -99.200 -91.000 HIS 37 0.900 11.369 10.868 3.031 -99.200 -91.000 HIS 39 0.900 10.260 2.541 -4.225 -99.200 -91.000 HIS 42 0.900 13.190 5.515 -7.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA17 GLY 1 HA2 0.00 -0.09 0.18 -0.51 4.01 3.59 2didA17 GLY 1 HA3 0.00 -0.05 0.11 -0.51 4.01 3.56 2didA17 SER 2 H 0.00 -0.11 0.09 -0.55 8.46 7.89 2didA17 SER 2 HA 0.00 0.28 0.91 -0.75 4.49 4.93 2didA17 SER 2 HB2 0.00 -0.11 0.09 -0.04 3.95 3.89 2didA17 SER 2 HB3 0.00 0.03 -0.03 -0.04 3.93 3.90 2didA17 SER 3 H 0.00 -0.06 0.16 -0.55 8.46 8.01 2didA17 SER 3 HA -0.00 0.17 0.59 -0.75 4.49 4.50 2didA17 SER 3 HB2 -0.00 -0.13 0.16 -0.04 3.95 3.93 2didA17 SER 3 HB3 -0.00 0.09 -0.06 -0.04 3.93 3.92 2didA17 GLY 4 H -0.00 -0.10 0.02 -0.55 8.43 7.80 2didA17 GLY 4 HA2 -0.00 -0.10 0.38 -0.51 4.01 3.77 2didA17 GLY 4 HA3 -0.00 0.19 0.34 -0.51 4.01 4.02 2didA17 SER 5 H -0.00 0.01 0.09 -0.55 8.46 8.02 2didA17 SER 5 HA -0.00 0.08 0.38 -0.75 4.49 4.19 2didA17 SER 5 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2didA17 SER 5 HB3 -0.00 0.08 0.11 -0.04 3.93 4.07 2didA17 SER 6 H -0.00 0.13 0.16 -0.55 8.46 8.20 2didA17 SER 6 HA -0.00 0.22 0.90 -0.75 4.49 4.85 2didA17 SER 6 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.86 2didA17 SER 6 HB3 -0.01 -0.03 -0.07 -0.04 3.93 3.77 2didA17 GLY 7 H -0.00 0.11 0.13 -0.55 8.43 8.13 2didA17 GLY 7 HA2 -0.00 0.21 0.91 -0.51 4.01 4.62 2didA17 GLY 7 HA3 -0.00 0.03 0.29 -0.51 4.01 3.82 2didA17 GLU 8 H -0.00 0.08 0.13 -0.55 8.60 8.26 2didA17 GLU 8 HA -0.00 0.18 0.92 -0.75 4.29 4.63 2didA17 GLU 8 HB2 0.00 0.05 0.04 -0.04 2.09 2.14 2didA17 GLU 8 HB3 0.00 0.03 -0.08 -0.04 1.99 1.91 2didA17 GLU 8 HG2 0.00 -0.07 0.04 -0.04 2.34 2.28 2didA17 GLU 8 HG3 0.00 0.03 -0.02 -0.04 2.34 2.30 2didA17 SER 9 H -0.00 0.16 0.11 -0.55 8.46 8.19 2didA17 SER 9 HA -0.01 0.06 0.37 -0.75 4.49 4.15 2didA17 SER 9 HB2 -0.00 0.04 0.18 -0.04 3.95 4.13 2didA17 SER 9 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.87 2didA17 LEU 10 H -0.02 0.25 0.13 -0.55 8.37 8.18 2didA17 LEU 10 HA 0.01 0.16 0.32 -0.75 4.35 4.08 2didA17 LEU 10 HB2 -0.05 0.04 -0.10 -0.04 1.64 1.49 2didA17 LEU 10 HB3 0.02 -0.12 -0.36 -0.04 1.64 1.14 2didA17 LEU 10 HG -0.00 0.20 -0.86 -0.04 1.64 0.94 2didA17 LEU 10 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 2didA17 LEU 10 HD23 0.02 -0.00 -0.27 -0.04 0.89 0.60 2didA17 CYS 11 H 0.04 0.32 0.10 -0.55 8.50 8.41 2didA17 CYS 11 HA 0.02 0.22 0.42 -0.75 4.58 4.49 2didA17 CYS 11 HB2 0.09 0.15 0.17 -0.04 2.97 3.34 2didA17 CYS 11 HB3 0.19 -0.37 0.24 -0.04 2.97 2.98 2didA17 PRO 12 HA -0.21 0.18 0.41 -0.51 4.44 4.32 2didA17 PRO 12 HB2 -0.02 0.06 0.09 -0.04 2.28 2.37 2didA17 PRO 12 HB3 -0.05 0.08 0.15 -0.04 2.02 2.16 2didA17 PRO 12 HG2 0.01 0.01 0.03 -0.04 2.03 2.03 2didA17 PRO 12 HG3 -0.01 0.09 0.09 -0.04 2.03 2.17 2didA17 PRO 12 HD2 0.02 -0.02 0.24 -0.04 3.68 3.89 2didA17 PRO 12 HD3 -0.01 0.25 0.23 -0.04 3.65 4.08 2didA17 GLN 13 H 0.06 -0.28 -0.63 -0.55 8.47 7.07 2didA17 GLN 13 HA 0.06 0.31 0.90 -0.75 4.36 4.88 2didA17 GLN 13 HB2 -0.03 -0.01 -0.09 -0.04 2.15 1.98 2didA17 GLN 13 HB3 -0.28 -0.08 -0.04 -0.04 2.02 1.58 2didA17 GLN 13 HG2 -0.06 0.09 0.07 -0.04 2.40 2.46 2didA17 GLN 13 HG3 -0.07 -0.00 -0.03 -0.04 2.39 2.24 2didA17 GLN 13 HE21 -0.18 -0.03 -0.07 -0.04 6.97 6.65 2didA17 GLN 13 HE22 -0.26 0.01 -0.08 -0.04 7.69 7.31 2didA17 HIS 14 H 0.15 -0.20 0.02 -0.55 8.41 7.83 2didA17 HIS 14 HA 0.05 0.30 0.77 -0.75 4.63 4.99 2didA17 HIS 14 HB2 0.04 -0.16 0.10 -0.04 3.26 3.20 2didA17 HIS 14 HB3 0.03 0.07 0.05 -0.04 3.20 3.30 2didA17 HIS 14 HD2 0.01 0.10 -0.04 -0.04 6.97 6.99 2didA17 HIS 14 HE1 0.01 0.04 -0.11 -0.04 7.75 7.64 2didA17 HIS 15 H 0.26 0.10 0.03 -0.55 8.41 8.25 2didA17 HIS 15 HA 0.03 0.15 0.19 -0.75 4.63 4.24 2didA17 HIS 15 HB2 0.02 0.18 -0.03 -0.04 3.26 3.39 2didA17 HIS 15 HB3 0.01 -0.02 0.11 -0.04 3.20 3.26 2didA17 HIS 15 HD2 0.00 -0.02 -0.06 -0.04 6.97 6.85 2didA17 HIS 15 HE1 -0.02 0.12 -0.21 -0.04 7.75 7.59 2didA17 GLU 16 H 0.12 -0.14 -0.08 -0.55 8.60 7.95 2didA17 GLU 16 HA 0.05 0.29 0.96 -0.75 4.29 4.84 2didA17 GLU 16 HB2 0.05 -0.21 0.00 -0.04 2.09 1.89 2didA17 GLU 16 HB3 0.01 0.05 0.00 -0.04 1.99 2.01 2didA17 GLU 16 HG2 0.08 0.27 -0.30 -0.04 2.34 2.34 2didA17 GLU 16 HG3 0.03 -0.07 -0.04 -0.04 2.34 2.22 2didA17 ALA 17 H 0.02 0.17 0.14 -0.55 8.40 8.18 2didA17 ALA 17 HA 0.01 0.40 0.42 -0.75 4.34 4.41 2didA17 ALA 17 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2didA17 LEU 18 H 0.00 0.34 -0.02 -0.55 8.37 8.14 2didA17 LEU 18 HA -0.01 0.02 0.75 -0.75 4.35 4.35 2didA17 LEU 18 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 2didA17 LEU 18 HB3 0.01 0.09 0.02 -0.04 1.64 1.72 2didA17 LEU 18 HG 0.00 -0.05 -0.33 -0.04 1.64 1.22 2didA17 LEU 18 HD13 0.00 0.00 -0.24 -0.04 0.93 0.65 2didA17 LEU 18 HD23 0.00 -0.02 -0.32 -0.04 0.89 0.50 2didA17 SER 19 H -0.01 0.18 0.14 -0.55 8.46 8.23 2didA17 SER 19 HA -0.00 0.28 0.87 -0.75 4.49 4.89 2didA17 SER 19 HB2 -0.01 -0.01 -0.13 -0.04 3.95 3.76 2didA17 SER 19 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.92 2didA17 LEU 20 H 0.00 0.29 -0.04 -0.55 8.37 8.08 2didA17 LEU 20 HA 0.02 0.23 0.71 -0.75 4.35 4.56 2didA17 LEU 20 HB2 -0.04 -0.01 -0.31 -0.04 1.64 1.24 2didA17 LEU 20 HB3 -0.02 -0.04 -0.09 -0.04 1.64 1.45 2didA17 LEU 20 HG -0.02 -0.12 -0.83 -0.04 1.64 0.63 2didA17 LEU 20 HD13 -0.04 -0.05 -0.43 -0.04 0.93 0.36 2didA17 LEU 20 HD23 -0.00 0.05 -0.11 -0.04 0.89 0.79 2didA17 PHE 21 H 0.04 0.30 0.24 -0.55 8.34 8.37 2didA17 PHE 21 HA -0.10 -0.05 0.78 -0.75 4.62 4.50 2didA17 PHE 21 HB2 -0.11 0.05 -0.07 -0.04 3.15 2.98 2didA17 PHE 21 HB3 -0.18 0.06 -0.08 -0.04 3.06 2.82 2didA17 PHE 21 HD2 -0.34 -0.10 -0.40 -0.04 7.28 6.39 2didA17 PHE 21 HE2 -0.36 -0.04 -0.33 -0.04 7.38 6.60 2didA17 PHE 21 HZ -0.05 -0.01 -0.08 -0.04 7.32 7.14 2didA17 CYS 22 H -0.88 0.72 0.29 -0.55 8.50 8.08 2didA17 CYS 22 HA -0.22 0.21 0.90 -0.75 4.58 4.71 2didA17 CYS 22 HB2 -0.20 0.02 -0.07 -0.04 2.97 2.69 2didA17 CYS 22 HB3 -0.24 -0.01 0.03 -0.04 2.97 2.71 2didA17 TYR 23 H 0.01 0.58 0.31 -0.55 8.29 8.63 2didA17 TYR 23 HA 0.18 0.15 0.59 -0.75 4.56 4.72 2didA17 TYR 23 HB2 0.04 0.10 0.27 -0.04 3.06 3.43 2didA17 TYR 23 HB3 0.05 0.03 0.01 -0.04 2.98 3.03 2didA17 TYR 23 HD2 0.17 0.04 0.01 -0.04 7.15 7.33 2didA17 TYR 23 HE2 0.07 0.01 -0.05 -0.04 6.85 6.83 2didA17 GLU 24 H 0.04 0.09 0.13 -0.55 8.60 8.31 2didA17 GLU 24 HA -0.01 0.13 0.39 -0.75 4.29 4.05 2didA17 GLU 24 HB2 -0.27 -0.12 0.14 -0.04 2.09 1.80 2didA17 GLU 24 HB3 -0.22 0.10 -0.03 -0.04 1.99 1.80 2didA17 GLU 24 HG2 -0.11 0.06 0.07 -0.04 2.34 2.32 2didA17 GLU 24 HG3 -0.07 -0.04 0.10 -0.04 2.34 2.30 2didA17 ASP 25 H -0.04 -0.06 -0.40 -0.55 8.40 7.35 2didA17 ASP 25 HA 0.00 0.18 0.53 -0.75 4.63 4.59 2didA17 ASP 25 HB2 0.08 -0.09 -0.08 -0.04 2.71 2.58 2didA17 ASP 25 HB3 0.08 0.03 -0.04 -0.04 2.70 2.74 2didA17 GLN 26 H -0.09 -0.01 -0.71 -0.55 8.47 7.12 2didA17 GLN 26 HA 0.14 0.04 0.40 -0.75 4.36 4.18 2didA17 GLN 26 HB2 0.06 0.10 -0.30 -0.04 2.15 1.96 2didA17 GLN 26 HB3 0.14 -0.08 0.24 -0.04 2.02 2.27 2didA17 GLN 26 HG2 0.11 0.26 -0.02 -0.04 2.40 2.70 2didA17 GLN 26 HG3 0.10 -0.08 -0.01 -0.04 2.39 2.37 2didA17 GLN 26 HE21 0.29 0.30 0.13 -0.04 6.97 7.65 2didA17 GLN 26 HE22 0.49 -0.11 0.05 -0.04 7.69 8.07 2didA17 GLU 27 H -0.62 0.29 -0.03 -0.55 8.60 7.70 2didA17 GLU 27 HA 0.11 0.15 0.67 -0.75 4.29 4.47 2didA17 GLU 27 HB2 0.00 -0.06 0.11 -0.04 2.09 2.11 2didA17 GLU 27 HB3 0.00 0.22 -0.21 -0.04 1.99 1.95 2didA17 GLU 27 HG2 -0.07 -0.14 -0.27 -0.04 2.34 1.82 2didA17 GLU 27 HG3 -0.09 -0.01 -0.36 -0.04 2.34 1.84 2didA17 ALA 28 H 0.06 0.17 0.17 -0.55 8.40 8.25 2didA17 ALA 28 HA 0.11 0.12 0.92 -0.75 4.34 4.73 2didA17 ALA 28 HB3 0.10 0.03 0.11 -0.04 1.41 1.60 2didA17 VAL 29 H -0.04 0.49 0.11 -0.55 8.24 8.25 2didA17 VAL 29 HA -0.07 0.14 0.71 -0.75 4.13 4.15 2didA17 VAL 29 HB -0.22 -0.18 0.06 -0.04 2.12 1.74 2didA17 VAL 29 HG13 -0.41 0.03 -0.47 -0.04 0.97 0.07 2didA17 VAL 29 HG23 -0.20 -0.00 -0.32 -0.04 0.95 0.39 2didA17 CYS 30 H -0.08 0.05 0.12 -0.55 8.50 8.04 2didA17 CYS 30 HA -0.04 0.28 0.93 -0.75 4.58 4.99 2didA17 CYS 30 HB2 -0.05 0.08 0.15 -0.04 2.97 3.11 2didA17 CYS 30 HB3 -0.00 0.06 0.02 -0.04 2.97 3.01 2didA17 LEU 31 H -0.07 0.28 0.13 -0.55 8.37 8.17 2didA17 LEU 31 HA -0.07 0.15 0.38 -0.75 4.35 4.06 2didA17 LEU 31 HB2 -0.05 0.09 0.02 -0.04 1.64 1.66 2didA17 LEU 31 HB3 -0.04 0.07 0.10 -0.04 1.64 1.72 2didA17 LEU 31 HG -0.09 0.00 -0.09 -0.04 1.64 1.42 2didA17 LEU 31 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.86 2didA17 LEU 31 HD23 -0.05 -0.02 0.07 -0.04 0.89 0.86 2didA17 ILE 32 H -0.20 0.04 -0.12 -0.55 8.25 7.42 2didA17 ILE 32 HA -0.17 0.19 0.33 -0.75 4.18 3.77 2didA17 ILE 32 HB -1.11 -0.13 0.02 -0.04 1.89 0.62 2didA17 ILE 32 HG12 -0.11 0.10 -0.00 -0.04 1.49 1.44 2didA17 ILE 32 HG13 -0.14 0.05 -0.02 -0.04 1.21 1.06 2didA17 ILE 32 HG23 -0.22 0.03 -0.14 -0.04 0.93 0.57 2didA17 ILE 32 HD13 -0.12 -0.01 0.02 -0.04 0.88 0.73 2didA17 CYS 33 H -0.29 -0.07 -0.35 -0.55 8.50 7.25 2didA17 CYS 33 HA -0.04 0.08 0.35 -0.75 4.58 4.22 2didA17 CYS 33 HB2 -0.14 -0.18 0.12 -0.04 2.97 2.73 2didA17 CYS 33 HB3 -0.22 0.10 -0.07 -0.04 2.97 2.75 2didA17 ALA 34 H -0.13 0.45 -0.22 -0.55 8.40 7.96 2didA17 ALA 34 HA -0.08 -0.02 0.26 -0.75 4.34 3.75 2didA17 ALA 34 HB3 -0.06 0.03 -0.00 -0.04 1.41 1.34 2didA17 ILE 35 H -0.08 0.17 -0.95 -0.55 8.25 6.84 2didA17 ILE 35 HA -0.05 0.18 0.82 -0.75 4.18 4.37 2didA17 ILE 35 HB -0.07 -0.06 0.16 -0.04 1.89 1.88 2didA17 ILE 35 HG12 -0.08 0.19 0.03 -0.04 1.49 1.59 2didA17 ILE 35 HG13 -0.09 0.07 -0.02 -0.04 1.21 1.13 2didA17 ILE 35 HG23 -0.04 0.02 -0.15 -0.04 0.93 0.72 2didA17 ILE 35 HD13 -0.06 -0.03 -0.01 -0.04 0.88 0.74 2didA17 SER 36 H -0.04 0.67 -0.26 -0.55 8.46 8.29 2didA17 SER 36 HA -0.16 0.16 0.88 -0.75 4.49 4.62 2didA17 SER 36 HB2 0.05 0.16 0.21 -0.04 3.95 4.33 2didA17 SER 36 HB3 0.06 -0.18 0.00 -0.04 3.93 3.77 2didA17 HIS 37 H -0.38 0.19 0.11 -0.55 8.41 7.78 2didA17 HIS 37 HA -0.03 0.08 0.27 -0.75 4.63 4.19 2didA17 HIS 37 HB2 -0.01 -0.06 0.07 -0.04 3.26 3.22 2didA17 HIS 37 HB3 -0.02 0.06 0.02 -0.04 3.20 3.21 2didA17 HIS 37 HD2 -0.01 0.02 0.02 -0.04 6.97 6.96 2didA17 HIS 37 HE1 0.01 0.01 0.03 -0.04 7.75 7.75 2didA17 THR 38 H 0.06 -0.02 -0.41 -0.55 8.28 7.36 2didA17 THR 38 HA -0.07 0.09 0.40 -0.75 4.39 4.05 2didA17 THR 38 HB 0.03 -0.07 0.01 -0.04 4.32 4.24 2didA17 THR 38 HG23 -0.20 0.01 -0.09 -0.04 1.22 0.90 2didA17 HIS 39 H -0.00 0.06 -0.21 -0.55 8.41 7.71 2didA17 HIS 39 HA -0.67 0.14 0.71 -0.75 4.63 4.06 2didA17 HIS 39 HB2 -0.09 0.17 0.04 -0.04 3.26 3.35 2didA17 HIS 39 HB3 -0.09 -0.05 0.07 -0.04 3.20 3.09 2didA17 HIS 39 HD2 0.18 -0.06 -0.10 -0.04 6.97 6.95 2didA17 HIS 39 HE1 -0.00 0.02 -0.11 -0.04 7.75 7.62 2didA17 ARG 40 H -0.28 0.31 -0.66 -0.55 8.46 7.27 2didA17 ARG 40 HA -0.07 0.08 0.55 -0.75 4.34 4.16 2didA17 ARG 40 HB2 -0.06 0.27 0.05 -0.04 1.90 2.12 2didA17 ARG 40 HB3 -0.02 -0.05 -0.09 -0.04 1.80 1.59 2didA17 ARG 40 HG2 -0.09 0.05 -0.81 -0.04 1.67 0.78 2didA17 ARG 40 HG3 -0.01 -0.07 -0.11 -0.04 1.67 1.44 2didA17 ARG 40 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.08 2didA17 ARG 40 HD3 -0.09 0.02 -0.23 -0.04 3.22 2.88 2didA17 ALA 41 H 0.00 0.13 0.14 -0.55 8.40 8.13 2didA17 ALA 41 HA 0.05 0.02 0.35 -0.75 4.34 4.01 2didA17 ALA 41 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 2didA17 HIS 42 H 0.13 0.12 -0.36 -0.55 8.41 7.76 2didA17 HIS 42 HA 0.03 0.21 0.82 -0.75 4.63 4.93 2didA17 HIS 42 HB2 0.07 0.20 -0.20 -0.04 3.26 3.30 2didA17 HIS 42 HB3 0.07 -0.20 -0.04 -0.04 3.20 2.98 2didA17 HIS 42 HD2 0.01 0.22 -0.31 -0.04 6.97 6.84 2didA17 HIS 42 HE1 -0.16 -0.02 -0.02 -0.04 7.75 7.50 2didA17 THR 43 H 0.05 0.07 0.10 -0.55 8.28 7.95 2didA17 THR 43 HA 0.10 0.26 0.86 -0.75 4.39 4.85 2didA17 THR 43 HB 0.14 -0.19 0.31 -0.04 4.32 4.54 2didA17 THR 43 HG23 0.13 0.04 -0.01 -0.04 1.22 1.33 2didA17 VAL 44 H 0.08 0.33 0.04 -0.55 8.24 8.14 2didA17 VAL 44 HA 0.01 0.26 1.00 -0.75 4.13 4.65 2didA17 VAL 44 HB 0.02 0.05 0.03 -0.04 2.12 2.18 2didA17 VAL 44 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 2didA17 VAL 44 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.69 2didA17 VAL 45 H 0.03 0.66 0.40 -0.55 8.24 8.79 2didA17 VAL 45 HA 0.06 0.21 0.90 -0.75 4.13 4.54 2didA17 VAL 45 HB 0.09 0.07 0.04 -0.04 2.12 2.27 2didA17 VAL 45 HG13 0.25 0.03 -0.35 -0.04 0.97 0.86 2didA17 VAL 45 HG23 -0.02 0.00 -0.16 -0.04 0.95 0.74 2didA17 PRO 46 HA 0.01 0.27 0.62 -0.51 4.44 4.83 2didA17 PRO 46 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 2didA17 PRO 46 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 2didA17 PRO 46 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 2didA17 PRO 46 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 2didA17 PRO 46 HD2 0.04 0.09 0.24 -0.04 3.68 4.00 2didA17 PRO 46 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 2didA17 LEU 47 H 0.00 0.17 -0.30 -0.55 8.37 7.70 2didA17 LEU 47 HA -0.03 0.11 0.62 -0.75 4.35 4.29 2didA17 LEU 47 HB2 -0.00 -0.02 -0.06 -0.04 1.64 1.52 2didA17 LEU 47 HB3 -0.03 0.06 0.01 -0.04 1.64 1.63 2didA17 LEU 47 HG 0.04 -0.05 -0.40 -0.04 1.64 1.18 2didA17 LEU 47 HD13 0.04 0.04 -0.05 -0.04 0.93 0.92 2didA17 LEU 47 HD23 -0.16 0.00 -0.13 -0.04 0.89 0.56 2didA17 SER 48 H -0.03 0.08 0.12 -0.55 8.46 8.08 2didA17 SER 48 HA -0.01 0.10 0.54 -0.75 4.49 4.36 2didA17 SER 48 HB2 -0.02 0.00 0.09 -0.04 3.95 3.99 2didA17 SER 48 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 2didA17 GLY 49 H -0.01 0.20 0.13 -0.55 8.43 8.20 2didA17 GLY 49 HA2 -0.01 0.01 0.31 -0.51 4.01 3.82 2didA17 GLY 49 HA3 -0.01 0.12 0.42 -0.51 4.01 4.04 2didA17 PRO 50 HA -0.00 -0.01 0.51 -0.51 4.44 4.42 2didA17 PRO 50 HB2 -0.00 0.13 0.04 -0.04 2.28 2.40 2didA17 PRO 50 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 2didA17 PRO 50 HG2 -0.00 0.03 0.11 -0.04 2.03 2.13 2didA17 PRO 50 HG3 -0.00 0.02 0.12 -0.04 2.03 2.13 2didA17 PRO 50 HD2 -0.01 0.13 0.18 -0.04 3.68 3.95 2didA17 PRO 50 HD3 -0.01 0.12 0.20 -0.04 3.65 3.93 2didA17 SER 51 H -0.00 0.05 0.20 -0.55 8.46 8.16 2didA17 SER 51 HA -0.00 0.10 0.37 -0.75 4.49 4.20 2didA17 SER 51 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 2didA17 SER 51 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2didA17 SER 52 H -0.00 0.14 0.10 -0.55 8.46 8.15 2didA17 SER 52 HA -0.00 0.18 0.88 -0.75 4.49 4.80 2didA17 SER 52 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 2didA17 SER 52 HB3 -0.00 -0.02 0.19 -0.04 3.93 4.06 2didA17 GLY 53 H -0.00 0.22 -0.02 -0.55 8.43 8.07 2didA17 GLY 53 HA2 -0.00 0.07 0.12 -0.51 4.01 3.69 2didA17 GLY 53 HA3 -0.00 0.05 0.17 -0.51 4.01 3.72