============================================================================= 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 4.052 2.208 2.747 -99.200 -91.000 HIS 15 0.900 -2.840 -4.792 5.104 -99.200 -91.000 PHE 21 1.000 6.481 -3.062 -12.054 -99.200 -91.000 TYR 23 0.840 9.908 -0.736 -16.702 -99.200 -91.000 HIS 37 0.900 13.321 12.736 -1.231 -99.200 -91.000 HIS 39 0.900 10.170 2.830 -3.975 -99.200 -91.000 HIS 42 0.900 13.512 4.232 -7.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA16 GLY 1 HA2 0.00 -0.09 0.17 -0.51 4.01 3.59 2didA16 GLY 1 HA3 0.00 -0.01 0.08 -0.51 4.01 3.58 2didA16 SER 2 H 0.00 0.06 0.05 -0.55 8.46 8.02 2didA16 SER 2 HA 0.01 -0.01 0.34 -0.75 4.49 4.07 2didA16 SER 2 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 2didA16 SER 2 HB3 0.01 -0.00 0.05 -0.04 3.93 3.95 2didA16 SER 3 H 0.01 0.17 0.24 -0.55 8.46 8.34 2didA16 SER 3 HA 0.01 -0.06 0.48 -0.75 4.49 4.17 2didA16 SER 3 HB2 0.02 0.14 -0.30 -0.04 3.95 3.77 2didA16 SER 3 HB3 0.02 0.08 0.02 -0.04 3.93 4.00 2didA16 GLY 4 H 0.01 0.14 0.00 -0.55 8.43 8.04 2didA16 GLY 4 HA2 0.01 0.22 0.84 -0.51 4.01 4.57 2didA16 GLY 4 HA3 0.01 0.00 0.36 -0.51 4.01 3.87 2didA16 SER 5 H 0.01 0.36 0.05 -0.55 8.46 8.34 2didA16 SER 5 HA 0.01 0.10 0.53 -0.75 4.49 4.37 2didA16 SER 5 HB2 0.00 -0.10 0.12 -0.04 3.95 3.93 2didA16 SER 5 HB3 0.01 0.12 -0.22 -0.04 3.93 3.80 2didA16 SER 6 H 0.00 0.08 0.14 -0.55 8.46 8.14 2didA16 SER 6 HA 0.01 0.22 0.74 -0.75 4.49 4.70 2didA16 SER 6 HB2 0.00 -0.03 0.08 -0.04 3.95 3.97 2didA16 SER 6 HB3 0.00 0.04 -0.08 -0.04 3.93 3.85 2didA16 GLY 7 H -0.00 -0.02 0.08 -0.55 8.43 7.95 2didA16 GLY 7 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 2didA16 GLY 7 HA3 -0.01 0.09 0.43 -0.51 4.01 4.02 2didA16 GLU 8 H -0.03 0.34 0.30 -0.55 8.60 8.67 2didA16 GLU 8 HA -0.02 0.10 0.61 -0.75 4.29 4.23 2didA16 GLU 8 HB2 -0.03 -0.04 -0.03 -0.04 2.09 1.95 2didA16 GLU 8 HB3 -0.02 -0.01 0.11 -0.04 1.99 2.03 2didA16 GLU 8 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.22 2didA16 GLU 8 HG3 -0.01 0.06 0.11 -0.04 2.34 2.46 2didA16 SER 9 H -0.02 0.09 0.14 -0.55 8.46 8.12 2didA16 SER 9 HA -0.02 0.10 0.41 -0.75 4.49 4.22 2didA16 SER 9 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 2didA16 SER 9 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 2didA16 LEU 10 H -0.03 0.23 0.19 -0.55 8.37 8.21 2didA16 LEU 10 HA -0.06 0.26 0.64 -0.75 4.35 4.44 2didA16 LEU 10 HB2 -0.31 0.02 -0.10 -0.04 1.64 1.21 2didA16 LEU 10 HB3 -0.26 -0.19 -0.40 -0.04 1.64 0.75 2didA16 LEU 10 HG -0.16 0.15 -0.81 -0.04 1.64 0.78 2didA16 LEU 10 HD13 -0.58 0.01 -0.05 -0.04 0.93 0.27 2didA16 LEU 10 HD23 -0.14 0.05 -0.35 -0.04 0.89 0.41 2didA16 CYS 11 H 0.02 0.31 0.15 -0.55 8.50 8.43 2didA16 CYS 11 HA 0.06 0.25 0.47 -0.75 4.58 4.60 2didA16 CYS 11 HB2 0.09 0.10 0.16 -0.04 2.97 3.28 2didA16 CYS 11 HB3 0.19 -0.44 0.27 -0.04 2.97 2.94 2didA16 PRO 12 HA 0.08 0.17 0.40 -0.51 4.44 4.58 2didA16 PRO 12 HB2 0.02 0.06 0.09 -0.04 2.28 2.41 2didA16 PRO 12 HB3 0.04 0.07 0.15 -0.04 2.02 2.24 2didA16 PRO 12 HG2 0.03 0.01 0.03 -0.04 2.03 2.06 2didA16 PRO 12 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 2didA16 PRO 12 HD2 0.06 -0.01 0.25 -0.04 3.68 3.94 2didA16 PRO 12 HD3 0.04 0.26 0.26 -0.04 3.65 4.18 2didA16 GLN 13 H 0.04 -0.28 -0.64 -0.55 8.47 7.05 2didA16 GLN 13 HA -0.08 0.31 0.90 -0.75 4.36 4.74 2didA16 GLN 13 HB2 -0.22 -0.13 0.01 -0.04 2.15 1.78 2didA16 GLN 13 HB3 -0.26 0.06 0.01 -0.04 2.02 1.78 2didA16 GLN 13 HG2 -0.01 -0.10 -0.30 -0.04 2.40 1.94 2didA16 GLN 13 HG3 -0.02 0.01 -0.06 -0.04 2.39 2.28 2didA16 GLN 13 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2didA16 GLN 13 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.64 2didA16 HIS 14 H 0.08 -0.24 0.02 -0.55 8.41 7.73 2didA16 HIS 14 HA 0.04 0.31 0.85 -0.75 4.63 5.08 2didA16 HIS 14 HB2 0.03 -0.19 0.11 -0.04 3.26 3.17 2didA16 HIS 14 HB3 0.03 0.07 0.05 -0.04 3.20 3.31 2didA16 HIS 14 HD2 0.02 0.09 -0.05 -0.04 6.97 6.99 2didA16 HIS 14 HE1 0.03 0.05 -0.07 -0.04 7.75 7.72 2didA16 HIS 15 H 0.17 0.03 0.16 -0.55 8.41 8.22 2didA16 HIS 15 HA 0.03 0.13 0.24 -0.75 4.63 4.28 2didA16 HIS 15 HB2 0.02 -0.01 -0.41 -0.04 3.26 2.82 2didA16 HIS 15 HB3 0.03 0.11 0.19 -0.04 3.20 3.48 2didA16 HIS 15 HD2 0.01 0.03 -0.09 -0.04 6.97 6.88 2didA16 HIS 15 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2didA16 GLU 16 H 0.09 -0.17 -0.13 -0.55 8.60 7.84 2didA16 GLU 16 HA -0.00 0.31 0.80 -0.75 4.29 4.64 2didA16 GLU 16 HB2 0.03 -0.18 0.02 -0.04 2.09 1.92 2didA16 GLU 16 HB3 -0.01 0.02 0.04 -0.04 1.99 1.99 2didA16 GLU 16 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.25 2didA16 GLU 16 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2didA16 ALA 17 H -0.02 0.15 0.15 -0.55 8.40 8.13 2didA16 ALA 17 HA -0.04 0.27 0.42 -0.75 4.34 4.24 2didA16 ALA 17 HB3 -0.02 0.01 0.09 -0.04 1.41 1.46 2didA16 LEU 18 H -0.02 0.46 0.15 -0.55 8.37 8.41 2didA16 LEU 18 HA -0.00 -0.01 0.69 -0.75 4.35 4.27 2didA16 LEU 18 HB2 0.00 0.02 0.05 -0.04 1.64 1.67 2didA16 LEU 18 HB3 0.02 0.07 -0.01 -0.04 1.64 1.68 2didA16 LEU 18 HG -0.00 0.03 -0.23 -0.04 1.64 1.40 2didA16 LEU 18 HD13 0.02 0.02 -0.34 -0.04 0.93 0.59 2didA16 LEU 18 HD23 0.02 -0.00 -0.38 -0.04 0.89 0.48 2didA16 SER 19 H 0.00 0.17 0.24 -0.55 8.46 8.32 2didA16 SER 19 HA 0.01 0.24 0.88 -0.75 4.49 4.86 2didA16 SER 19 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2didA16 SER 19 HB3 0.01 -0.06 0.21 -0.04 3.93 4.05 2didA16 LEU 20 H 0.04 0.29 0.08 -0.55 8.37 8.24 2didA16 LEU 20 HA 0.07 0.20 0.83 -0.75 4.35 4.70 2didA16 LEU 20 HB2 0.00 -0.02 -0.28 -0.04 1.64 1.30 2didA16 LEU 20 HB3 0.03 0.01 -0.13 -0.04 1.64 1.51 2didA16 LEU 20 HG 0.01 -0.16 -0.61 -0.04 1.64 0.84 2didA16 LEU 20 HD13 -0.01 -0.01 -0.32 -0.04 0.93 0.55 2didA16 LEU 20 HD23 0.02 0.07 -0.12 -0.04 0.89 0.82 2didA16 PHE 21 H 0.15 0.55 0.16 -0.55 8.34 8.64 2didA16 PHE 21 HA 0.01 -0.01 0.83 -0.75 4.62 4.69 2didA16 PHE 21 HB2 0.02 0.03 -0.19 -0.04 3.15 2.97 2didA16 PHE 21 HB3 0.05 0.10 -0.02 -0.04 3.06 3.15 2didA16 PHE 21 HD2 0.07 -0.05 -0.27 -0.04 7.28 6.99 2didA16 PHE 21 HE2 -0.06 0.02 -0.30 -0.04 7.38 7.00 2didA16 PHE 21 HZ -0.15 0.05 -0.18 -0.04 7.32 7.00 2didA16 CYS 22 H -0.32 0.50 0.16 -0.55 8.50 8.30 2didA16 CYS 22 HA -0.11 0.03 0.47 -0.75 4.58 4.22 2didA16 CYS 22 HB2 -0.10 0.02 -0.01 -0.04 2.97 2.84 2didA16 CYS 22 HB3 -0.18 0.02 0.08 -0.04 2.97 2.85 2didA16 TYR 23 H -0.01 0.53 0.26 -0.55 8.29 8.52 2didA16 TYR 23 HA -0.24 0.09 0.37 -0.75 4.56 4.02 2didA16 TYR 23 HB2 0.02 0.21 0.25 -0.04 3.06 3.51 2didA16 TYR 23 HB3 -0.01 -0.07 0.11 -0.04 2.98 2.97 2didA16 TYR 23 HD2 0.17 -0.00 -0.05 -0.04 7.15 7.24 2didA16 TYR 23 HE2 0.09 -0.00 -0.01 -0.04 6.85 6.89 2didA16 GLU 24 H 0.02 0.00 -0.13 -0.55 8.60 7.94 2didA16 GLU 24 HA -0.02 0.15 0.39 -0.75 4.29 4.05 2didA16 GLU 24 HB2 0.01 -0.24 0.17 -0.04 2.09 1.99 2didA16 GLU 24 HB3 -0.49 -0.04 0.06 -0.04 1.99 1.48 2didA16 GLU 24 HG2 -0.04 0.06 0.04 -0.04 2.34 2.36 2didA16 GLU 24 HG3 0.03 0.00 -0.02 -0.04 2.34 2.31 2didA16 ASP 25 H -0.24 -0.00 -0.22 -0.55 8.40 7.39 2didA16 ASP 25 HA -0.16 0.16 0.49 -0.75 4.63 4.36 2didA16 ASP 25 HB2 -0.06 -0.04 -0.01 -0.04 2.71 2.56 2didA16 ASP 25 HB3 -0.05 0.04 0.08 -0.04 2.70 2.74 2didA16 GLN 26 H -0.25 0.10 -1.19 -0.55 8.47 6.59 2didA16 GLN 26 HA -0.31 0.01 0.27 -0.75 4.36 3.57 2didA16 GLN 26 HB2 -0.08 0.01 -0.28 -0.04 2.15 1.75 2didA16 GLN 26 HB3 -0.01 -0.07 0.20 -0.04 2.02 2.10 2didA16 GLN 26 HG2 -0.21 0.30 0.08 -0.04 2.40 2.53 2didA16 GLN 26 HG3 -0.10 -0.07 0.02 -0.04 2.39 2.19 2didA16 GLN 26 HE21 -0.86 0.20 0.12 -0.04 6.97 6.39 2didA16 GLN 26 HE22 -0.79 -0.08 0.02 -0.04 7.69 6.80 2didA16 GLU 27 H -0.45 0.38 -0.26 -0.55 8.60 7.72 2didA16 GLU 27 HA 0.12 0.12 0.70 -0.75 4.29 4.48 2didA16 GLU 27 HB2 0.02 -0.05 0.08 -0.04 2.09 2.09 2didA16 GLU 27 HB3 -0.01 0.24 -0.16 -0.04 1.99 2.01 2didA16 GLU 27 HG2 -0.08 -0.12 -0.19 -0.04 2.34 1.91 2didA16 GLU 27 HG3 -0.05 -0.03 -0.32 -0.04 2.34 1.90 2didA16 ALA 28 H 0.14 0.16 0.14 -0.55 8.40 8.29 2didA16 ALA 28 HA 0.23 0.05 0.70 -0.75 4.34 4.56 2didA16 ALA 28 HB3 0.13 0.03 0.10 -0.04 1.41 1.62 2didA16 VAL 29 H 0.04 0.51 0.15 -0.55 8.24 8.39 2didA16 VAL 29 HA -0.04 0.15 0.76 -0.75 4.13 4.24 2didA16 VAL 29 HB -0.19 -0.13 0.08 -0.04 2.12 1.84 2didA16 VAL 29 HG13 -0.31 0.03 -0.38 -0.04 0.97 0.28 2didA16 VAL 29 HG23 -0.08 -0.01 -0.29 -0.04 0.95 0.53 2didA16 CYS 30 H -0.07 0.09 0.16 -0.55 8.50 8.14 2didA16 CYS 30 HA -0.03 0.25 0.95 -0.75 4.58 5.00 2didA16 CYS 30 HB2 -0.04 0.05 0.06 -0.04 2.97 2.99 2didA16 CYS 30 HB3 -0.00 0.08 -0.04 -0.04 2.97 2.96 2didA16 LEU 31 H -0.05 0.32 0.16 -0.55 8.37 8.25 2didA16 LEU 31 HA -0.04 0.13 0.35 -0.75 4.35 4.04 2didA16 LEU 31 HB2 -0.03 0.09 0.08 -0.04 1.64 1.74 2didA16 LEU 31 HB3 -0.03 0.05 0.15 -0.04 1.64 1.78 2didA16 LEU 31 HG -0.06 0.06 -0.28 -0.04 1.64 1.32 2didA16 LEU 31 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.88 2didA16 LEU 31 HD23 -0.04 -0.05 0.08 -0.04 0.89 0.84 2didA16 ILE 32 H -0.15 0.01 -0.25 -0.55 8.25 7.31 2didA16 ILE 32 HA -0.12 0.17 0.40 -0.75 4.18 3.88 2didA16 ILE 32 HB -0.70 -0.12 0.02 -0.04 1.89 1.05 2didA16 ILE 32 HG12 -0.08 0.10 -0.00 -0.04 1.49 1.46 2didA16 ILE 32 HG13 -0.11 -0.11 0.02 -0.04 1.21 0.97 2didA16 ILE 32 HG23 -0.20 0.04 -0.13 -0.04 0.93 0.60 2didA16 ILE 32 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.84 2didA16 CYS 33 H -0.26 -0.06 -0.25 -0.55 8.50 7.38 2didA16 CYS 33 HA -0.03 0.06 0.36 -0.75 4.58 4.21 2didA16 CYS 33 HB2 -0.15 -0.12 0.20 -0.04 2.97 2.85 2didA16 CYS 33 HB3 -0.31 0.12 -0.06 -0.04 2.97 2.68 2didA16 ALA 34 H -0.08 0.36 -0.21 -0.55 8.40 7.92 2didA16 ALA 34 HA 0.03 0.13 0.37 -0.75 4.34 4.12 2didA16 ALA 34 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.37 2didA16 ILE 35 H -0.03 0.32 -0.13 -0.55 8.25 7.86 2didA16 ILE 35 HA -0.02 0.04 0.33 -0.75 4.18 3.78 2didA16 ILE 35 HB -0.02 -0.05 0.04 -0.04 1.89 1.82 2didA16 ILE 35 HG12 -0.05 0.13 0.26 -0.04 1.49 1.78 2didA16 ILE 35 HG13 -0.03 0.12 -0.07 -0.04 1.21 1.20 2didA16 ILE 35 HG23 -0.02 -0.02 0.04 -0.04 0.93 0.88 2didA16 ILE 35 HD13 -0.03 -0.06 -0.03 -0.04 0.88 0.72 2didA16 SER 36 H 0.00 0.21 -0.69 -0.55 8.46 7.44 2didA16 SER 36 HA 0.04 -0.04 0.44 -0.75 4.49 4.18 2didA16 SER 36 HB2 0.10 -0.10 0.08 -0.04 3.95 3.98 2didA16 SER 36 HB3 0.04 0.21 0.15 -0.04 3.93 4.29 2didA16 HIS 37 H 0.12 0.13 0.18 -0.55 8.41 8.29 2didA16 HIS 37 HA -0.03 0.12 0.30 -0.75 4.63 4.27 2didA16 HIS 37 HB2 -0.01 0.02 0.16 -0.04 3.26 3.39 2didA16 HIS 37 HB3 -0.02 -0.01 -0.02 -0.04 3.20 3.11 2didA16 HIS 37 HD2 -0.06 -0.06 0.14 -0.04 6.97 6.95 2didA16 HIS 37 HE1 -0.02 0.00 0.01 -0.04 7.75 7.71 2didA16 THR 38 H 0.10 -0.02 -0.61 -0.55 8.28 7.21 2didA16 THR 38 HA -0.07 0.04 0.35 -0.75 4.39 3.95 2didA16 THR 38 HB 0.22 0.05 -0.03 -0.04 4.32 4.52 2didA16 THR 38 HG23 -0.08 -0.01 -0.01 -0.04 1.22 1.08 2didA16 HIS 39 H 0.12 0.68 -0.33 -0.55 8.41 8.33 2didA16 HIS 39 HA -0.25 0.01 0.86 -0.75 4.63 4.50 2didA16 HIS 39 HB2 0.02 0.30 -0.03 -0.04 3.26 3.51 2didA16 HIS 39 HB3 0.08 -0.13 0.00 -0.04 3.20 3.10 2didA16 HIS 39 HD2 0.06 -0.01 -0.18 -0.04 6.97 6.80 2didA16 HIS 39 HE1 0.05 0.02 -0.08 -0.04 7.75 7.69 2didA16 ARG 40 H -0.18 0.08 -0.09 -0.55 8.46 7.72 2didA16 ARG 40 HA -0.02 0.32 0.94 -0.75 4.34 4.83 2didA16 ARG 40 HB2 0.01 0.04 0.12 -0.04 1.90 2.03 2didA16 ARG 40 HB3 -0.06 -0.03 -0.04 -0.04 1.80 1.63 2didA16 ARG 40 HG2 -0.03 0.31 -0.39 -0.04 1.67 1.51 2didA16 ARG 40 HG3 -0.19 -0.12 -0.09 -0.04 1.67 1.22 2didA16 ARG 40 HD2 -0.04 0.05 0.04 -0.04 3.22 3.22 2didA16 ARG 40 HD3 -0.08 0.01 -0.04 -0.04 3.22 3.06 2didA16 ALA 41 H -0.16 0.06 0.15 -0.55 8.40 7.91 2didA16 ALA 41 HA -0.01 0.13 0.49 -0.75 4.34 4.19 2didA16 ALA 41 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 2didA16 HIS 42 H -0.27 -0.06 -0.24 -0.55 8.41 7.29 2didA16 HIS 42 HA 0.02 0.07 0.35 -0.75 4.63 4.31 2didA16 HIS 42 HB2 0.07 0.07 -0.15 -0.04 3.26 3.21 2didA16 HIS 42 HB3 0.04 -0.22 0.02 -0.04 3.20 3.00 2didA16 HIS 42 HD2 -0.01 0.03 -0.08 -0.04 6.97 6.87 2didA16 HIS 42 HE1 -0.33 0.09 0.06 -0.04 7.75 7.53 2didA16 THR 43 H 0.13 -0.02 0.10 -0.55 8.28 7.94 2didA16 THR 43 HA 0.06 0.32 0.77 -0.75 4.39 4.78 2didA16 THR 43 HB 0.08 -0.13 0.24 -0.04 4.32 4.46 2didA16 THR 43 HG23 -0.03 0.04 -0.05 -0.04 1.22 1.14 2didA16 VAL 44 H 0.07 0.42 -0.10 -0.55 8.24 8.08 2didA16 VAL 44 HA 0.04 -0.01 0.57 -0.75 4.13 3.97 2didA16 VAL 44 HB 0.04 0.10 0.03 -0.04 2.12 2.25 2didA16 VAL 44 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 2didA16 VAL 44 HG23 0.07 0.01 -0.16 -0.04 0.95 0.83 2didA16 VAL 45 H 0.12 0.62 0.36 -0.55 8.24 8.80 2didA16 VAL 45 HA 0.06 0.24 0.94 -0.75 4.13 4.62 2didA16 VAL 45 HB 0.09 0.09 0.06 -0.04 2.12 2.32 2didA16 VAL 45 HG13 0.07 0.01 -0.11 -0.04 0.97 0.91 2didA16 VAL 45 HG23 0.32 0.05 -0.03 -0.04 0.95 1.25 2didA16 PRO 46 HA 0.05 0.05 0.58 -0.51 4.44 4.61 2didA16 PRO 46 HB2 0.02 0.09 -0.02 -0.04 2.28 2.33 2didA16 PRO 46 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 2didA16 PRO 46 HG2 0.02 0.08 0.13 -0.04 2.03 2.22 2didA16 PRO 46 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 2didA16 PRO 46 HD2 0.04 0.10 0.24 -0.04 3.68 4.02 2didA16 PRO 46 HD3 0.03 0.17 0.21 -0.04 3.65 4.02 2didA16 LEU 47 H 0.04 0.36 0.07 -0.55 8.37 8.30 2didA16 LEU 47 HA 0.02 0.19 0.65 -0.75 4.35 4.46 2didA16 LEU 47 HB2 0.04 -0.13 -0.24 -0.04 1.64 1.26 2didA16 LEU 47 HB3 0.01 0.00 -0.12 -0.04 1.64 1.49 2didA16 LEU 47 HG 0.13 0.00 -0.39 -0.04 1.64 1.34 2didA16 LEU 47 HD13 0.07 0.03 -0.20 -0.04 0.93 0.79 2didA16 LEU 47 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.69 2didA16 SER 48 H 0.02 0.03 0.06 -0.55 8.46 8.02 2didA16 SER 48 HA 0.00 -0.04 0.30 -0.75 4.49 4.00 2didA16 SER 48 HB2 0.00 -0.00 -0.09 -0.04 3.95 3.83 2didA16 SER 48 HB3 0.00 -0.04 0.10 -0.04 3.93 3.95 2didA16 GLY 49 H -0.00 0.00 0.08 -0.55 8.43 7.97 2didA16 GLY 49 HA2 -0.00 0.13 0.39 -0.51 4.01 4.02 2didA16 GLY 49 HA3 -0.00 -0.02 0.41 -0.51 4.01 3.88 2didA16 PRO 50 HA -0.00 0.07 0.41 -0.51 4.44 4.41 2didA16 PRO 50 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.30 2didA16 PRO 50 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2didA16 PRO 50 HG2 -0.00 0.01 0.15 -0.04 2.03 2.15 2didA16 PRO 50 HG3 -0.00 0.05 0.10 -0.04 2.03 2.13 2didA16 PRO 50 HD2 -0.00 0.03 0.18 -0.04 3.68 3.84 2didA16 PRO 50 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 2didA16 SER 51 H 0.00 0.30 0.09 -0.55 8.46 8.30 2didA16 SER 51 HA 0.00 0.08 0.79 -0.75 4.49 4.60 2didA16 SER 51 HB2 0.00 -0.04 0.01 -0.04 3.95 3.88 2didA16 SER 51 HB3 0.00 -0.01 -0.27 -0.04 3.93 3.61 2didA16 SER 52 H -0.00 0.12 -0.07 -0.55 8.46 7.96 2didA16 SER 52 HA -0.00 0.16 0.51 -0.75 4.49 4.40 2didA16 SER 52 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2didA16 SER 52 HB3 -0.00 -0.08 0.05 -0.04 3.93 3.87 2didA16 GLY 53 H -0.00 0.01 -0.10 -0.55 8.43 7.79 2didA16 GLY 53 HA2 -0.00 0.02 0.13 -0.51 4.01 3.65 2didA16 GLY 53 HA3 -0.00 0.20 0.25 -0.51 4.01 3.95