============================================================================= 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 4.041 2.204 2.933 -99.200 -91.000 HIS 15 0.900 -0.504 -5.498 5.736 -99.200 -91.000 PHE 21 1.000 6.423 -2.449 -12.047 -99.200 -91.000 TYR 23 0.840 8.792 0.768 -16.118 -99.200 -91.000 HIS 37 0.900 14.678 9.972 -0.204 -99.200 -91.000 HIS 39 0.900 9.920 3.242 -4.217 -99.200 -91.000 HIS 42 0.900 13.437 4.972 -7.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA7 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.58 2didA7 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 2didA7 SER 2 H 0.00 0.05 0.06 -0.55 8.46 8.02 2didA7 SER 2 HA 0.00 -0.02 0.37 -0.75 4.49 4.09 2didA7 SER 2 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 2didA7 SER 2 HB3 0.00 -0.02 0.15 -0.04 3.93 4.02 2didA7 SER 3 H 0.00 0.19 0.31 -0.55 8.46 8.41 2didA7 SER 3 HA 0.01 0.01 0.49 -0.75 4.49 4.24 2didA7 SER 3 HB2 0.01 -0.13 0.06 -0.04 3.95 3.85 2didA7 SER 3 HB3 0.01 0.17 -0.16 -0.04 3.93 3.91 2didA7 GLY 4 H 0.01 0.22 0.13 -0.55 8.43 8.24 2didA7 GLY 4 HA2 0.01 0.13 0.79 -0.51 4.01 4.43 2didA7 GLY 4 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 2didA7 SER 5 H 0.01 0.26 0.17 -0.55 8.46 8.35 2didA7 SER 5 HA 0.01 0.19 0.90 -0.75 4.49 4.84 2didA7 SER 5 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 2didA7 SER 5 HB3 0.01 -0.08 0.00 -0.04 3.93 3.82 2didA7 SER 6 H 0.01 0.20 0.02 -0.55 8.46 8.14 2didA7 SER 6 HA 0.00 0.21 0.86 -0.75 4.49 4.81 2didA7 SER 6 HB2 0.01 -0.00 0.12 -0.04 3.95 4.03 2didA7 SER 6 HB3 0.00 0.04 0.23 -0.04 3.93 4.16 2didA7 GLY 7 H 0.00 0.08 -0.45 -0.55 8.43 7.52 2didA7 GLY 7 HA2 0.00 -0.03 0.36 -0.51 4.01 3.83 2didA7 GLY 7 HA3 0.00 0.10 0.38 -0.51 4.01 3.98 2didA7 GLU 8 H 0.00 0.19 0.10 -0.55 8.60 8.35 2didA7 GLU 8 HA 0.01 0.13 0.54 -0.75 4.29 4.21 2didA7 GLU 8 HB2 0.01 0.01 -0.01 -0.04 2.09 2.06 2didA7 GLU 8 HB3 0.01 0.20 -0.20 -0.04 1.99 1.96 2didA7 GLU 8 HG2 0.01 -0.12 -0.22 -0.04 2.34 1.97 2didA7 GLU 8 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.23 2didA7 SER 9 H 0.00 0.24 0.18 -0.55 8.46 8.34 2didA7 SER 9 HA -0.01 0.20 0.97 -0.75 4.49 4.90 2didA7 SER 9 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 2didA7 SER 9 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 2didA7 LEU 10 H -0.04 0.26 0.10 -0.55 8.37 8.14 2didA7 LEU 10 HA -0.01 0.31 0.68 -0.75 4.35 4.58 2didA7 LEU 10 HB2 -0.12 0.03 -0.14 -0.04 1.64 1.37 2didA7 LEU 10 HB3 -0.01 -0.09 -0.60 -0.04 1.64 0.90 2didA7 LEU 10 HG 0.00 -0.07 -0.52 -0.04 1.64 1.01 2didA7 LEU 10 HD13 0.08 0.04 -0.11 -0.04 0.93 0.90 2didA7 LEU 10 HD23 0.02 -0.01 -0.47 -0.04 0.89 0.39 2didA7 CYS 11 H 0.01 0.55 0.09 -0.55 8.50 8.59 2didA7 CYS 11 HA -0.01 0.21 0.36 -0.75 4.58 4.39 2didA7 CYS 11 HB2 0.10 0.14 0.11 -0.04 2.97 3.27 2didA7 CYS 11 HB3 0.13 -0.36 0.14 -0.04 2.97 2.84 2didA7 PRO 12 HA -0.17 0.17 0.41 -0.51 4.44 4.34 2didA7 PRO 12 HB2 -0.03 0.05 0.10 -0.04 2.28 2.36 2didA7 PRO 12 HB3 -0.06 0.08 0.15 -0.04 2.02 2.15 2didA7 PRO 12 HG2 -0.02 0.01 0.00 -0.04 2.03 1.98 2didA7 PRO 12 HG3 -0.02 0.10 0.07 -0.04 2.03 2.13 2didA7 PRO 12 HD2 -0.01 -0.01 0.21 -0.04 3.68 3.83 2didA7 PRO 12 HD3 -0.04 0.25 0.19 -0.04 3.65 4.01 2didA7 GLN 13 H -0.06 -0.27 -0.75 -0.55 8.47 6.83 2didA7 GLN 13 HA -0.06 0.30 0.88 -0.75 4.36 4.73 2didA7 GLN 13 HB2 -0.42 -0.11 -0.01 -0.04 2.15 1.56 2didA7 GLN 13 HB3 -0.35 0.05 -0.01 -0.04 2.02 1.68 2didA7 GLN 13 HG2 -0.07 0.17 -0.14 -0.04 2.40 2.31 2didA7 GLN 13 HG3 -0.07 -0.07 -0.26 -0.04 2.39 1.95 2didA7 GLN 13 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 2didA7 GLN 13 HE22 0.00 0.01 -0.04 -0.04 7.69 7.63 2didA7 HIS 14 H -0.04 -0.16 -0.00 -0.55 8.41 7.66 2didA7 HIS 14 HA 0.07 0.33 0.83 -0.75 4.63 5.11 2didA7 HIS 14 HB2 0.03 -0.15 0.07 -0.04 3.26 3.17 2didA7 HIS 14 HB3 0.04 0.08 0.13 -0.04 3.20 3.41 2didA7 HIS 14 HD2 0.03 0.10 -0.07 -0.04 6.97 6.99 2didA7 HIS 14 HE1 0.05 0.04 -0.10 -0.04 7.75 7.70 2didA7 HIS 15 H 0.09 0.23 -0.12 -0.55 8.41 8.07 2didA7 HIS 15 HA 0.03 0.17 0.15 -0.75 4.63 4.23 2didA7 HIS 15 HB2 0.02 0.01 -0.38 -0.04 3.26 2.88 2didA7 HIS 15 HB3 0.02 -0.01 0.15 -0.04 3.20 3.31 2didA7 HIS 15 HD2 -0.01 -0.02 -0.26 -0.04 6.97 6.63 2didA7 HIS 15 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.67 2didA7 GLU 16 H 0.11 -0.20 -0.61 -0.55 8.60 7.35 2didA7 GLU 16 HA 0.07 0.25 0.90 -0.75 4.29 4.75 2didA7 GLU 16 HB2 0.08 -0.21 0.04 -0.04 2.09 1.97 2didA7 GLU 16 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 2didA7 GLU 16 HG2 0.06 0.09 0.06 -0.04 2.34 2.50 2didA7 GLU 16 HG3 0.10 0.18 0.04 -0.04 2.34 2.61 2didA7 ALA 17 H 0.03 0.16 0.17 -0.55 8.40 8.21 2didA7 ALA 17 HA 0.02 0.21 0.46 -0.75 4.34 4.28 2didA7 ALA 17 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 2didA7 LEU 18 H 0.01 0.71 0.35 -0.55 8.37 8.89 2didA7 LEU 18 HA 0.02 -0.01 0.72 -0.75 4.35 4.33 2didA7 LEU 18 HB2 0.02 -0.00 0.06 -0.04 1.64 1.67 2didA7 LEU 18 HB3 0.02 0.05 -0.09 -0.04 1.64 1.58 2didA7 LEU 18 HG 0.00 0.01 -0.47 -0.04 1.64 1.13 2didA7 LEU 18 HD13 -0.00 -0.00 -0.35 -0.04 0.93 0.53 2didA7 LEU 18 HD23 0.02 0.02 -0.38 -0.04 0.89 0.50 2didA7 SER 19 H 0.02 0.00 0.35 -0.55 8.46 8.29 2didA7 SER 19 HA 0.03 0.23 0.93 -0.75 4.49 4.92 2didA7 SER 19 HB2 0.02 0.03 -0.14 -0.04 3.95 3.82 2didA7 SER 19 HB3 0.02 -0.07 0.04 -0.04 3.93 3.87 2didA7 LEU 20 H 0.03 -0.06 0.25 -0.55 8.37 8.04 2didA7 LEU 20 HA 0.07 0.18 0.70 -0.75 4.35 4.54 2didA7 LEU 20 HB2 0.00 -0.06 -0.19 -0.04 1.64 1.36 2didA7 LEU 20 HB3 0.03 0.01 -0.09 -0.04 1.64 1.54 2didA7 LEU 20 HG 0.02 -0.07 -0.10 -0.04 1.64 1.44 2didA7 LEU 20 HD13 0.00 0.00 -0.15 -0.04 0.93 0.74 2didA7 LEU 20 HD23 0.03 0.04 -0.21 -0.04 0.89 0.71 2didA7 PHE 21 H 0.16 0.35 0.19 -0.55 8.34 8.49 2didA7 PHE 21 HA -0.02 0.02 0.75 -0.75 4.62 4.62 2didA7 PHE 21 HB2 -0.00 0.02 -0.15 -0.04 3.15 2.97 2didA7 PHE 21 HB3 0.04 0.11 -0.01 -0.04 3.06 3.16 2didA7 PHE 21 HD2 0.07 -0.09 -0.37 -0.04 7.28 6.85 2didA7 PHE 21 HE2 -0.27 -0.02 -0.33 -0.04 7.38 6.71 2didA7 PHE 21 HZ -0.20 0.01 -0.10 -0.04 7.32 6.99 2didA7 CYS 22 H -0.65 0.45 0.13 -0.55 8.50 7.88 2didA7 CYS 22 HA -0.05 0.22 0.79 -0.75 4.58 4.79 2didA7 CYS 22 HB2 -0.33 0.03 -0.05 -0.04 2.97 2.58 2didA7 CYS 22 HB3 -0.29 -0.08 -0.03 -0.04 2.97 2.53 2didA7 TYR 23 H 0.16 0.36 0.21 -0.55 8.29 8.46 2didA7 TYR 23 HA 0.11 0.18 0.60 -0.75 4.56 4.69 2didA7 TYR 23 HB2 -0.00 -0.01 0.29 -0.04 3.06 3.29 2didA7 TYR 23 HB3 0.01 0.04 0.01 -0.04 2.98 3.00 2didA7 TYR 23 HD2 0.17 -0.01 -0.08 -0.04 7.15 7.19 2didA7 TYR 23 HE2 0.09 -0.00 -0.07 -0.04 6.85 6.83 2didA7 GLU 24 H -0.06 0.03 0.12 -0.55 8.60 8.15 2didA7 GLU 24 HA -0.08 0.10 0.34 -0.75 4.29 3.90 2didA7 GLU 24 HB2 -0.75 -0.13 0.13 -0.04 2.09 1.30 2didA7 GLU 24 HB3 -0.35 0.10 -0.03 -0.04 1.99 1.68 2didA7 GLU 24 HG2 -0.55 0.06 0.07 -0.04 2.34 1.87 2didA7 GLU 24 HG3 -0.15 0.07 0.07 -0.04 2.34 2.29 2didA7 ASP 25 H -0.15 -0.06 -0.34 -0.55 8.40 7.31 2didA7 ASP 25 HA -0.04 0.11 0.41 -0.75 4.63 4.36 2didA7 ASP 25 HB2 -0.12 -0.05 -0.06 -0.04 2.71 2.43 2didA7 ASP 25 HB3 -0.01 0.04 -0.04 -0.04 2.70 2.66 2didA7 GLN 26 H -0.24 -0.04 -0.53 -0.55 8.47 7.10 2didA7 GLN 26 HA -0.10 0.05 0.37 -0.75 4.36 3.92 2didA7 GLN 26 HB2 -0.03 0.10 -0.35 -0.04 2.15 1.82 2didA7 GLN 26 HB3 -0.01 0.05 0.34 -0.04 2.02 2.36 2didA7 GLN 26 HG2 0.02 -0.06 0.08 -0.04 2.40 2.40 2didA7 GLN 26 HG3 0.12 -0.06 0.12 -0.04 2.39 2.53 2didA7 GLN 26 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.84 2didA7 GLN 26 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.62 2didA7 GLU 27 H -0.52 0.13 -0.03 -0.55 8.60 7.63 2didA7 GLU 27 HA 0.02 0.13 0.70 -0.75 4.29 4.38 2didA7 GLU 27 HB2 -0.03 -0.03 0.05 -0.04 2.09 2.04 2didA7 GLU 27 HB3 -0.05 0.15 -0.27 -0.04 1.99 1.78 2didA7 GLU 27 HG2 -0.11 -0.12 -0.22 -0.04 2.34 1.84 2didA7 GLU 27 HG3 -0.12 0.07 -0.27 -0.04 2.34 1.98 2didA7 ALA 28 H 0.06 0.13 0.12 -0.55 8.40 8.16 2didA7 ALA 28 HA 0.11 0.08 0.53 -0.75 4.34 4.31 2didA7 ALA 28 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 2didA7 VAL 29 H 0.00 0.71 0.27 -0.55 8.24 8.67 2didA7 VAL 29 HA -0.03 0.12 0.68 -0.75 4.13 4.14 2didA7 VAL 29 HB -0.14 -0.13 0.06 -0.04 2.12 1.86 2didA7 VAL 29 HG13 -0.33 0.09 -0.23 -0.04 0.97 0.46 2didA7 VAL 29 HG23 -0.13 0.03 -0.38 -0.04 0.95 0.43 2didA7 CYS 30 H -0.00 0.10 0.16 -0.55 8.50 8.20 2didA7 CYS 30 HA 0.00 0.26 1.00 -0.75 4.58 5.09 2didA7 CYS 30 HB2 0.01 0.10 0.10 -0.04 2.97 3.13 2didA7 CYS 30 HB3 0.05 0.07 -0.02 -0.04 2.97 3.02 2didA7 LEU 31 H -0.02 0.31 0.20 -0.55 8.37 8.32 2didA7 LEU 31 HA -0.02 0.12 0.40 -0.75 4.35 4.10 2didA7 LEU 31 HB2 -0.02 0.09 0.08 -0.04 1.64 1.76 2didA7 LEU 31 HB3 -0.01 0.06 0.17 -0.04 1.64 1.83 2didA7 LEU 31 HG -0.04 -0.27 0.11 -0.04 1.64 1.39 2didA7 LEU 31 HD13 -0.03 0.03 -0.25 -0.04 0.93 0.64 2didA7 LEU 31 HD23 -0.01 0.03 0.05 -0.04 0.89 0.92 2didA7 ILE 32 H -0.10 0.06 -0.20 -0.55 8.25 7.46 2didA7 ILE 32 HA -0.11 0.16 0.39 -0.75 4.18 3.87 2didA7 ILE 32 HB -0.67 -0.08 0.00 -0.04 1.89 1.10 2didA7 ILE 32 HG12 -0.10 0.08 0.01 -0.04 1.49 1.44 2didA7 ILE 32 HG13 -0.11 -0.11 0.06 -0.04 1.21 1.01 2didA7 ILE 32 HG23 -0.31 0.03 -0.06 -0.04 0.93 0.55 2didA7 ILE 32 HD13 -0.10 0.02 0.02 -0.04 0.88 0.79 2didA7 CYS 33 H -0.11 0.03 -0.37 -0.55 8.50 7.50 2didA7 CYS 33 HA 0.09 0.06 0.41 -0.75 4.58 4.38 2didA7 CYS 33 HB2 -0.03 -0.07 0.19 -0.04 2.97 3.01 2didA7 CYS 33 HB3 -0.07 0.10 -0.07 -0.04 2.97 2.88 2didA7 ALA 34 H -0.03 0.35 -0.17 -0.55 8.40 8.00 2didA7 ALA 34 HA 0.02 0.07 0.37 -0.75 4.34 4.05 2didA7 ALA 34 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 2didA7 ILE 35 H -0.01 0.32 -0.15 -0.55 8.25 7.86 2didA7 ILE 35 HA 0.01 0.11 0.49 -0.75 4.18 4.04 2didA7 ILE 35 HB 0.00 -0.04 0.06 -0.04 1.89 1.87 2didA7 ILE 35 HG12 -0.03 0.09 0.17 -0.04 1.49 1.68 2didA7 ILE 35 HG13 -0.01 0.12 -0.16 -0.04 1.21 1.12 2didA7 ILE 35 HG23 -0.00 -0.03 0.01 -0.04 0.93 0.87 2didA7 ILE 35 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.74 2didA7 SER 36 H 0.03 0.10 -0.58 -0.55 8.46 7.46 2didA7 SER 36 HA 0.04 -0.00 0.38 -0.75 4.49 4.15 2didA7 SER 36 HB2 0.09 0.09 0.19 -0.04 3.95 4.28 2didA7 SER 36 HB3 0.08 -0.23 0.02 -0.04 3.93 3.75 2didA7 HIS 37 H 0.11 0.09 0.13 -0.55 8.41 8.20 2didA7 HIS 37 HA -0.05 0.13 0.36 -0.75 4.63 4.33 2didA7 HIS 37 HB2 -0.03 0.05 0.12 -0.04 3.26 3.36 2didA7 HIS 37 HB3 -0.04 -0.07 0.12 -0.04 3.20 3.17 2didA7 HIS 37 HD2 -0.05 0.01 0.04 -0.04 6.97 6.93 2didA7 HIS 37 HE1 -0.04 0.01 -0.04 -0.04 7.75 7.63 2didA7 THR 38 H -0.04 0.04 -0.13 -0.55 8.28 7.59 2didA7 THR 38 HA -0.39 0.02 0.29 -0.75 4.39 3.56 2didA7 THR 38 HB -0.74 0.02 -0.08 -0.04 4.32 3.48 2didA7 THR 38 HG23 -0.07 -0.00 0.02 -0.04 1.22 1.13 2didA7 HIS 39 H -0.09 0.28 -0.82 -0.55 8.41 7.24 2didA7 HIS 39 HA -0.40 0.05 0.81 -0.75 4.63 4.33 2didA7 HIS 39 HB2 0.00 0.18 0.10 -0.04 3.26 3.51 2didA7 HIS 39 HB3 0.12 -0.16 0.00 -0.04 3.20 3.12 2didA7 HIS 39 HD2 0.31 -0.08 -0.12 -0.04 6.97 7.04 2didA7 HIS 39 HE1 0.02 -0.03 -0.10 -0.04 7.75 7.59 2didA7 ARG 40 H -0.27 0.28 -0.02 -0.55 8.46 7.91 2didA7 ARG 40 HA -0.00 0.32 0.69 -0.75 4.34 4.59 2didA7 ARG 40 HB2 0.02 0.02 0.12 -0.04 1.90 2.01 2didA7 ARG 40 HB3 -0.05 -0.12 0.17 -0.04 1.80 1.75 2didA7 ARG 40 HG2 0.05 -0.07 -0.01 -0.04 1.67 1.60 2didA7 ARG 40 HG3 0.01 -0.02 -0.18 -0.04 1.67 1.44 2didA7 ARG 40 HD2 0.02 0.14 0.07 -0.04 3.22 3.41 2didA7 ARG 40 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.17 2didA7 ALA 41 H -0.16 0.09 0.03 -0.55 8.40 7.82 2didA7 ALA 41 HA 0.01 0.26 0.84 -0.75 4.34 4.70 2didA7 ALA 41 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.50 2didA7 HIS 42 H 0.06 0.30 -0.61 -0.55 8.41 7.61 2didA7 HIS 42 HA 0.01 0.19 0.85 -0.75 4.63 4.93 2didA7 HIS 42 HB2 0.08 0.10 -0.10 -0.04 3.26 3.31 2didA7 HIS 42 HB3 0.05 -0.14 -0.02 -0.04 3.20 3.04 2didA7 HIS 42 HD2 0.00 0.16 -0.07 -0.04 6.97 7.02 2didA7 HIS 42 HE1 -0.05 0.05 0.02 -0.04 7.75 7.72 2didA7 THR 43 H 0.04 0.02 0.13 -0.55 8.28 7.92 2didA7 THR 43 HA -0.03 0.25 0.76 -0.75 4.39 4.62 2didA7 THR 43 HB -0.13 -0.17 0.27 -0.04 4.32 4.26 2didA7 THR 43 HG23 -0.40 0.03 -0.07 -0.04 1.22 0.74 2didA7 VAL 44 H 0.02 0.37 0.09 -0.55 8.24 8.16 2didA7 VAL 44 HA 0.09 0.26 0.92 -0.75 4.13 4.64 2didA7 VAL 44 HB 0.03 0.06 0.04 -0.04 2.12 2.21 2didA7 VAL 44 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 2didA7 VAL 44 HG23 0.03 -0.00 -0.20 -0.04 0.95 0.73 2didA7 VAL 45 H 0.21 0.69 0.35 -0.55 8.24 8.95 2didA7 VAL 45 HA 0.05 0.22 0.89 -0.75 4.13 4.54 2didA7 VAL 45 HB 0.08 0.07 0.00 -0.04 2.12 2.23 2didA7 VAL 45 HG13 -0.02 0.05 -0.31 -0.04 0.97 0.65 2didA7 VAL 45 HG23 0.31 0.00 -0.16 -0.04 0.95 1.06 2didA7 PRO 46 HA 0.05 -0.01 0.48 -0.51 4.44 4.45 2didA7 PRO 46 HB2 0.02 0.12 -0.01 -0.04 2.28 2.38 2didA7 PRO 46 HB3 0.02 -0.03 0.06 -0.04 2.02 2.04 2didA7 PRO 46 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 2didA7 PRO 46 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 2didA7 PRO 46 HD2 0.03 0.10 0.21 -0.04 3.68 3.98 2didA7 PRO 46 HD3 0.03 0.14 0.16 -0.04 3.65 3.94 2didA7 LEU 47 H 0.05 0.60 0.45 -0.55 8.37 8.92 2didA7 LEU 47 HA -0.01 0.01 0.42 -0.75 4.35 4.01 2didA7 LEU 47 HB2 0.03 0.20 0.16 -0.04 1.64 1.99 2didA7 LEU 47 HB3 -0.00 -0.09 -0.01 -0.04 1.64 1.50 2didA7 LEU 47 HG 0.12 0.01 -0.17 -0.04 1.64 1.56 2didA7 LEU 47 HD13 0.11 0.05 -0.25 -0.04 0.93 0.79 2didA7 LEU 47 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 2didA7 SER 48 H -0.03 0.11 0.11 -0.55 8.46 8.10 2didA7 SER 48 HA -0.00 0.19 0.61 -0.75 4.49 4.53 2didA7 SER 48 HB2 -0.02 -0.04 0.15 -0.04 3.95 3.99 2didA7 SER 48 HB3 -0.01 0.01 0.21 -0.04 3.93 4.09 2didA7 GLY 49 H -0.00 0.20 -0.88 -0.55 8.43 7.20 2didA7 GLY 49 HA2 -0.01 0.14 0.62 -0.51 4.01 4.25 2didA7 GLY 49 HA3 -0.00 0.02 0.24 -0.51 4.01 3.76 2didA7 PRO 50 HA 0.00 0.06 0.43 -0.51 4.44 4.42 2didA7 PRO 50 HB2 0.00 0.01 0.16 -0.04 2.28 2.41 2didA7 PRO 50 HB3 0.00 0.04 0.14 -0.04 2.02 2.15 2didA7 PRO 50 HG2 0.00 -0.00 0.19 -0.04 2.03 2.18 2didA7 PRO 50 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 2didA7 PRO 50 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 2didA7 PRO 50 HD3 -0.00 0.13 0.17 -0.04 3.65 3.90 2didA7 SER 51 H 0.00 0.30 0.17 -0.55 8.46 8.39 2didA7 SER 51 HA 0.01 0.14 0.89 -0.75 4.49 4.77 2didA7 SER 51 HB2 0.01 0.01 -0.11 -0.04 3.95 3.82 2didA7 SER 51 HB3 0.01 0.08 0.13 -0.04 3.93 4.11 2didA7 SER 52 H 0.01 0.16 -0.03 -0.55 8.46 8.04 2didA7 SER 52 HA 0.00 0.19 0.75 -0.75 4.49 4.68 2didA7 SER 52 HB2 0.01 -0.02 0.12 -0.04 3.95 4.01 2didA7 SER 52 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 2didA7 GLY 53 H 0.01 0.09 0.03 -0.55 8.43 8.01 2didA7 GLY 53 HA2 0.01 0.30 0.74 -0.51 4.01 4.54 2didA7 GLY 53 HA3 0.01 0.04 0.17 -0.51 4.01 3.71