============================================================================= 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 4.186 2.350 2.577 -99.200 -91.000 HIS 15 0.900 0.833 -3.483 6.535 -99.200 -91.000 PHE 21 1.000 6.625 -2.838 -12.095 -99.200 -91.000 TYR 23 0.840 8.706 0.051 -16.376 -99.200 -91.000 HIS 37 0.900 11.154 8.879 2.953 -99.200 -91.000 HIS 39 0.900 9.787 2.457 -4.437 -99.200 -91.000 HIS 42 0.900 13.354 4.740 -7.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA6 GLY 1 HA2 -0.00 -0.06 0.20 -0.51 4.01 3.64 2didA6 GLY 1 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 2didA6 SER 2 H 0.00 0.06 0.08 -0.55 8.46 8.05 2didA6 SER 2 HA 0.00 0.14 0.59 -0.75 4.49 4.47 2didA6 SER 2 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 2didA6 SER 2 HB3 0.00 -0.01 0.07 -0.04 3.93 3.94 2didA6 SER 3 H 0.00 0.19 0.15 -0.55 8.46 8.25 2didA6 SER 3 HA 0.00 0.13 0.91 -0.75 4.49 4.78 2didA6 SER 3 HB2 0.00 0.00 -0.00 -0.04 3.95 3.91 2didA6 SER 3 HB3 0.00 0.07 -0.07 -0.04 3.93 3.88 2didA6 GLY 4 H 0.00 0.11 -0.02 -0.55 8.43 7.97 2didA6 GLY 4 HA2 0.00 0.21 0.79 -0.51 4.01 4.50 2didA6 GLY 4 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 2didA6 SER 5 H 0.00 0.21 0.06 -0.55 8.46 8.18 2didA6 SER 5 HA 0.00 0.06 0.51 -0.75 4.49 4.32 2didA6 SER 5 HB2 0.00 -0.20 0.12 -0.04 3.95 3.83 2didA6 SER 5 HB3 0.00 0.26 0.05 -0.04 3.93 4.21 2didA6 SER 6 H 0.00 0.22 0.04 -0.55 8.46 8.18 2didA6 SER 6 HA 0.00 0.22 0.82 -0.75 4.49 4.78 2didA6 SER 6 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 2didA6 SER 6 HB3 0.00 0.04 0.16 -0.04 3.93 4.09 2didA6 GLY 7 H 0.00 0.04 -0.47 -0.55 8.43 7.45 2didA6 GLY 7 HA2 0.00 0.06 0.21 -0.51 4.01 3.77 2didA6 GLY 7 HA3 0.00 0.25 0.94 -0.51 4.01 4.70 2didA6 GLU 8 H 0.01 -0.05 0.04 -0.55 8.60 8.05 2didA6 GLU 8 HA 0.01 0.14 0.72 -0.75 4.29 4.41 2didA6 GLU 8 HB2 0.01 -0.10 0.10 -0.04 2.09 2.06 2didA6 GLU 8 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 2didA6 GLU 8 HG2 0.01 0.10 -0.05 -0.04 2.34 2.37 2didA6 GLU 8 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 2didA6 SER 9 H 0.01 0.18 0.23 -0.55 8.46 8.35 2didA6 SER 9 HA 0.02 0.22 0.89 -0.75 4.49 4.87 2didA6 SER 9 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 2didA6 SER 9 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 2didA6 LEU 10 H 0.04 0.27 0.13 -0.55 8.37 8.26 2didA6 LEU 10 HA 0.04 0.26 0.54 -0.75 4.35 4.43 2didA6 LEU 10 HB2 0.08 0.04 -0.16 -0.04 1.64 1.56 2didA6 LEU 10 HB3 0.09 -0.17 -0.50 -0.04 1.64 1.02 2didA6 LEU 10 HG 0.03 -0.10 -0.93 -0.04 1.64 0.61 2didA6 LEU 10 HD13 0.04 0.01 -0.14 -0.04 0.93 0.80 2didA6 LEU 10 HD23 0.04 -0.01 -0.34 -0.04 0.89 0.54 2didA6 CYS 11 H 0.05 0.32 0.15 -0.55 8.50 8.47 2didA6 CYS 11 HA 0.02 0.27 0.46 -0.75 4.58 4.58 2didA6 CYS 11 HB2 0.06 0.14 0.16 -0.04 2.97 3.28 2didA6 CYS 11 HB3 0.03 -0.44 0.22 -0.04 2.97 2.74 2didA6 PRO 12 HA 0.08 0.16 0.40 -0.51 4.44 4.57 2didA6 PRO 12 HB2 -0.00 0.05 0.11 -0.04 2.28 2.40 2didA6 PRO 12 HB3 0.02 0.07 0.16 -0.04 2.02 2.23 2didA6 PRO 12 HG2 -0.03 0.00 0.01 -0.04 2.03 1.98 2didA6 PRO 12 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 2didA6 PRO 12 HD2 -0.01 0.00 0.25 -0.04 3.68 3.88 2didA6 PRO 12 HD3 0.01 0.27 0.26 -0.04 3.65 4.15 2didA6 GLN 13 H -0.20 -0.29 -0.77 -0.55 8.47 6.66 2didA6 GLN 13 HA -0.29 0.30 0.88 -0.75 4.36 4.49 2didA6 GLN 13 HB2 -0.20 0.04 -0.14 -0.04 2.15 1.81 2didA6 GLN 13 HB3 -0.57 -0.11 -0.01 -0.04 2.02 1.29 2didA6 GLN 13 HG2 -0.39 0.03 -0.06 -0.04 2.40 1.94 2didA6 GLN 13 HG3 -0.19 0.07 0.02 -0.04 2.39 2.24 2didA6 GLN 13 HE21 -0.10 0.04 -0.03 -0.04 6.97 6.84 2didA6 GLN 13 HE22 -0.05 -0.02 -0.04 -0.04 7.69 7.54 2didA6 HIS 14 H -0.27 -0.17 0.03 -0.55 8.41 7.46 2didA6 HIS 14 HA -0.19 0.30 0.78 -0.75 4.63 4.77 2didA6 HIS 14 HB2 -0.08 -0.15 0.05 -0.04 3.26 3.04 2didA6 HIS 14 HB3 -0.06 0.07 0.06 -0.04 3.20 3.22 2didA6 HIS 14 HD2 -0.06 0.10 -0.07 -0.04 6.97 6.90 2didA6 HIS 14 HE1 -0.04 0.03 -0.07 -0.04 7.75 7.62 2didA6 HIS 15 H -0.24 0.12 0.03 -0.55 8.41 7.77 2didA6 HIS 15 HA 0.02 0.14 0.20 -0.75 4.63 4.23 2didA6 HIS 15 HB2 0.02 0.14 0.03 -0.04 3.26 3.41 2didA6 HIS 15 HB3 0.01 -0.02 0.07 -0.04 3.20 3.22 2didA6 HIS 15 HD2 -0.00 0.05 -0.10 -0.04 6.97 6.87 2didA6 HIS 15 HE1 -0.01 0.00 -0.12 -0.04 7.75 7.57 2didA6 GLU 16 H 0.07 -0.14 -0.13 -0.55 8.60 7.85 2didA6 GLU 16 HA 0.05 0.30 0.93 -0.75 4.29 4.82 2didA6 GLU 16 HB2 0.02 -0.19 -0.02 -0.04 2.09 1.86 2didA6 GLU 16 HB3 0.00 0.03 0.01 -0.04 1.99 2.00 2didA6 GLU 16 HG2 0.03 0.10 0.00 -0.04 2.34 2.44 2didA6 GLU 16 HG3 0.05 0.19 -0.17 -0.04 2.34 2.37 2didA6 ALA 17 H 0.02 0.16 0.15 -0.55 8.40 8.19 2didA6 ALA 17 HA 0.02 0.26 0.47 -0.75 4.34 4.33 2didA6 ALA 17 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2didA6 LEU 18 H 0.02 0.35 0.17 -0.55 8.37 8.37 2didA6 LEU 18 HA 0.01 -0.01 0.70 -0.75 4.35 4.29 2didA6 LEU 18 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 2didA6 LEU 18 HB3 0.02 0.10 -0.01 -0.04 1.64 1.71 2didA6 LEU 18 HG 0.02 -0.04 -0.24 -0.04 1.64 1.34 2didA6 LEU 18 HD13 0.03 -0.01 -0.21 -0.04 0.93 0.69 2didA6 LEU 18 HD23 0.01 0.06 -0.30 -0.04 0.89 0.62 2didA6 SER 19 H 0.01 0.10 0.26 -0.55 8.46 8.28 2didA6 SER 19 HA 0.02 0.29 0.86 -0.75 4.49 4.91 2didA6 SER 19 HB2 0.01 -0.06 0.04 -0.04 3.95 3.89 2didA6 SER 19 HB3 0.01 0.00 0.15 -0.04 3.93 4.05 2didA6 LEU 20 H 0.03 0.35 0.05 -0.55 8.37 8.25 2didA6 LEU 20 HA 0.07 0.20 0.73 -0.75 4.35 4.60 2didA6 LEU 20 HB2 -0.01 -0.10 -0.41 -0.04 1.64 1.07 2didA6 LEU 20 HB3 0.02 0.02 -0.14 -0.04 1.64 1.50 2didA6 LEU 20 HG 0.01 -0.08 -0.74 -0.04 1.64 0.79 2didA6 LEU 20 HD13 -0.02 -0.04 -0.36 -0.04 0.93 0.47 2didA6 LEU 20 HD23 0.03 0.04 -0.10 -0.04 0.89 0.82 2didA6 PHE 21 H 0.16 0.53 0.24 -0.55 8.34 8.72 2didA6 PHE 21 HA -0.02 0.02 0.99 -0.75 4.62 4.85 2didA6 PHE 21 HB2 -0.02 0.05 -0.17 -0.04 3.15 2.97 2didA6 PHE 21 HB3 0.02 0.06 -0.02 -0.04 3.06 3.08 2didA6 PHE 21 HD2 -0.02 -0.06 -0.34 -0.04 7.28 6.81 2didA6 PHE 21 HE2 -0.43 0.00 -0.31 -0.04 7.38 6.60 2didA6 PHE 21 HZ -0.21 0.05 -0.12 -0.04 7.32 7.00 2didA6 CYS 22 H -0.80 0.84 0.30 -0.55 8.50 8.29 2didA6 CYS 22 HA -0.03 0.25 0.95 -0.75 4.58 4.99 2didA6 CYS 22 HB2 -0.13 0.01 -0.05 -0.04 2.97 2.77 2didA6 CYS 22 HB3 -0.16 -0.04 0.08 -0.04 2.97 2.80 2didA6 TYR 23 H 0.25 0.56 0.25 -0.55 8.29 8.80 2didA6 TYR 23 HA 0.19 0.13 0.44 -0.75 4.56 4.56 2didA6 TYR 23 HB2 0.04 0.05 0.28 -0.04 3.06 3.39 2didA6 TYR 23 HB3 0.05 0.05 0.03 -0.04 2.98 3.07 2didA6 TYR 23 HD2 0.17 0.03 0.01 -0.04 7.15 7.32 2didA6 TYR 23 HE2 0.09 0.01 -0.04 -0.04 6.85 6.87 2didA6 GLU 24 H 0.07 0.09 0.09 -0.55 8.60 8.31 2didA6 GLU 24 HA -0.01 0.11 0.35 -0.75 4.29 3.99 2didA6 GLU 24 HB2 -0.17 -0.06 0.17 -0.04 2.09 1.99 2didA6 GLU 24 HB3 -0.30 -0.03 0.04 -0.04 1.99 1.66 2didA6 GLU 24 HG2 -0.11 0.06 -0.03 -0.04 2.34 2.21 2didA6 GLU 24 HG3 -0.10 0.01 0.06 -0.04 2.34 2.27 2didA6 ASP 25 H -0.05 -0.05 -0.37 -0.55 8.40 7.37 2didA6 ASP 25 HA -0.01 0.12 0.44 -0.75 4.63 4.44 2didA6 ASP 25 HB2 0.05 -0.06 -0.05 -0.04 2.71 2.60 2didA6 ASP 25 HB3 0.08 0.03 -0.00 -0.04 2.70 2.77 2didA6 GLN 26 H -0.16 0.06 -0.60 -0.55 8.47 7.22 2didA6 GLN 26 HA -0.12 -0.02 0.41 -0.75 4.36 3.88 2didA6 GLN 26 HB2 0.01 0.09 -0.21 -0.04 2.15 2.00 2didA6 GLN 26 HB3 0.01 0.03 0.21 -0.04 2.02 2.23 2didA6 GLN 26 HG2 0.05 -0.06 0.07 -0.04 2.40 2.43 2didA6 GLN 26 HG3 0.18 -0.06 0.10 -0.04 2.39 2.57 2didA6 GLN 26 HE21 0.20 -0.02 0.06 -0.04 6.97 7.17 2didA6 GLN 26 HE22 -0.00 -0.09 0.02 -0.04 7.69 7.58 2didA6 GLU 27 H -0.55 0.25 -0.06 -0.55 8.60 7.69 2didA6 GLU 27 HA -0.00 0.18 0.76 -0.75 4.29 4.47 2didA6 GLU 27 HB2 -0.04 -0.02 0.03 -0.04 2.09 2.02 2didA6 GLU 27 HB3 -0.04 0.21 -0.25 -0.04 1.99 1.87 2didA6 GLU 27 HG2 -0.09 -0.10 -0.19 -0.04 2.34 1.92 2didA6 GLU 27 HG3 -0.15 -0.07 -0.44 -0.04 2.34 1.64 2didA6 ALA 28 H 0.04 0.19 0.13 -0.55 8.40 8.22 2didA6 ALA 28 HA 0.10 0.05 0.86 -0.75 4.34 4.60 2didA6 ALA 28 HB3 0.11 0.02 0.13 -0.04 1.41 1.63 2didA6 VAL 29 H -0.07 0.18 0.08 -0.55 8.24 7.87 2didA6 VAL 29 HA -0.11 0.14 0.73 -0.75 4.13 4.13 2didA6 VAL 29 HB -0.25 -0.14 0.09 -0.04 2.12 1.77 2didA6 VAL 29 HG13 -0.71 0.03 -0.18 -0.04 0.97 0.07 2didA6 VAL 29 HG23 -0.12 0.02 -0.35 -0.04 0.95 0.45 2didA6 CYS 30 H -0.08 0.10 0.13 -0.55 8.50 8.11 2didA6 CYS 30 HA -0.02 0.19 0.95 -0.75 4.58 4.94 2didA6 CYS 30 HB2 -0.02 0.15 -0.04 -0.04 2.97 3.02 2didA6 CYS 30 HB3 0.01 0.05 -0.10 -0.04 2.97 2.89 2didA6 LEU 31 H -0.04 0.32 0.11 -0.55 8.37 8.21 2didA6 LEU 31 HA -0.04 0.11 0.28 -0.75 4.35 3.95 2didA6 LEU 31 HB2 -0.03 0.07 0.14 -0.04 1.64 1.79 2didA6 LEU 31 HB3 -0.06 -0.06 0.08 -0.04 1.64 1.56 2didA6 LEU 31 HG -0.02 0.04 -0.00 -0.04 1.64 1.61 2didA6 LEU 31 HD13 -0.04 0.00 -0.19 -0.04 0.93 0.66 2didA6 LEU 31 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2didA6 ILE 32 H -0.14 0.06 -0.22 -0.55 8.25 7.39 2didA6 ILE 32 HA -0.18 0.11 0.25 -0.75 4.18 3.61 2didA6 ILE 32 HB -0.86 -0.15 -0.00 -0.04 1.89 0.84 2didA6 ILE 32 HG12 -0.16 -0.10 0.01 -0.04 1.49 1.19 2didA6 ILE 32 HG13 -0.17 0.09 -0.01 -0.04 1.21 1.08 2didA6 ILE 32 HG23 -0.48 0.03 -0.13 -0.04 0.93 0.31 2didA6 ILE 32 HD13 -0.09 0.02 -0.02 -0.04 0.88 0.74 2didA6 CYS 33 H -0.30 -0.04 -0.25 -0.55 8.50 7.36 2didA6 CYS 33 HA -0.08 -0.04 0.27 -0.75 4.58 3.97 2didA6 CYS 33 HB2 -0.13 0.10 0.16 -0.04 2.97 3.06 2didA6 CYS 33 HB3 -0.13 0.05 -0.04 -0.04 2.97 2.80 2didA6 ALA 34 H -0.08 0.32 -0.28 -0.55 8.40 7.82 2didA6 ALA 34 HA 0.00 0.15 0.37 -0.75 4.34 4.11 2didA6 ALA 34 HB3 -0.02 -0.03 0.06 -0.04 1.41 1.38 2didA6 ILE 35 H -0.07 0.33 -0.13 -0.55 8.25 7.84 2didA6 ILE 35 HA -0.04 0.09 0.53 -0.75 4.18 4.01 2didA6 ILE 35 HB -0.04 -0.05 0.19 -0.04 1.89 1.95 2didA6 ILE 35 HG12 -0.08 0.09 0.02 -0.04 1.49 1.48 2didA6 ILE 35 HG13 -0.09 0.03 -0.05 -0.04 1.21 1.06 2didA6 ILE 35 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2didA6 ILE 35 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 2didA6 SER 36 H -0.08 0.66 -0.99 -0.55 8.46 7.51 2didA6 SER 36 HA -0.21 0.11 0.91 -0.75 4.49 4.54 2didA6 SER 36 HB2 -0.18 0.19 -0.27 -0.04 3.95 3.64 2didA6 SER 36 HB3 -0.14 -0.11 0.09 -0.04 3.93 3.73 2didA6 HIS 37 H -0.31 0.20 0.09 -0.55 8.41 7.84 2didA6 HIS 37 HA -0.05 0.05 0.30 -0.75 4.63 4.18 2didA6 HIS 37 HB2 -0.04 0.04 -0.00 -0.04 3.26 3.22 2didA6 HIS 37 HB3 -0.03 0.04 0.11 -0.04 3.20 3.29 2didA6 HIS 37 HD2 -0.03 0.05 -0.12 -0.04 6.97 6.82 2didA6 HIS 37 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 2didA6 THR 38 H -0.33 -0.04 -0.67 -0.55 8.28 6.69 2didA6 THR 38 HA -0.07 0.04 0.35 -0.75 4.39 3.96 2didA6 THR 38 HB 0.04 -0.04 0.06 -0.04 4.32 4.33 2didA6 THR 38 HG23 -0.11 -0.00 -0.11 -0.04 1.22 0.96 2didA6 HIS 39 H -0.02 0.29 -0.05 -0.55 8.41 8.09 2didA6 HIS 39 HA -0.38 0.11 0.81 -0.75 4.63 4.42 2didA6 HIS 39 HB2 -0.06 0.02 -0.17 -0.04 3.26 3.01 2didA6 HIS 39 HB3 -0.02 -0.07 0.01 -0.04 3.20 3.08 2didA6 HIS 39 HD2 -0.02 -0.04 -0.13 -0.04 6.97 6.73 2didA6 HIS 39 HE1 0.04 -0.01 -0.10 -0.04 7.75 7.65 2didA6 ARG 40 H -0.15 0.25 -0.42 -0.55 8.46 7.59 2didA6 ARG 40 HA -0.01 0.47 0.85 -0.75 4.34 4.89 2didA6 ARG 40 HB2 -0.04 -0.00 -0.53 -0.04 1.90 1.28 2didA6 ARG 40 HB3 -0.02 -0.05 -0.03 -0.04 1.80 1.65 2didA6 ARG 40 HG2 -0.00 -0.04 -0.12 -0.04 1.67 1.47 2didA6 ARG 40 HG3 -0.01 0.12 0.04 -0.04 1.67 1.78 2didA6 ARG 40 HD2 -0.02 -0.09 -0.45 -0.04 3.22 2.62 2didA6 ARG 40 HD3 0.01 -0.04 -0.13 -0.04 3.22 3.02 2didA6 ALA 41 H -0.08 0.16 -0.00 -0.55 8.40 7.93 2didA6 ALA 41 HA 0.03 0.23 0.77 -0.75 4.34 4.61 2didA6 ALA 41 HB3 0.03 -0.00 0.13 -0.04 1.41 1.52 2didA6 HIS 42 H 0.10 0.25 -0.75 -0.55 8.41 7.47 2didA6 HIS 42 HA 0.01 0.22 0.86 -0.75 4.63 4.97 2didA6 HIS 42 HB2 0.07 0.06 -0.14 -0.04 3.26 3.21 2didA6 HIS 42 HB3 0.07 -0.17 -0.00 -0.04 3.20 3.05 2didA6 HIS 42 HD2 -0.02 0.24 -0.30 -0.04 6.97 6.85 2didA6 HIS 42 HE1 -0.17 -0.00 -0.03 -0.04 7.75 7.51 2didA6 THR 43 H 0.06 0.05 0.08 -0.55 8.28 7.92 2didA6 THR 43 HA 0.04 0.29 0.83 -0.75 4.39 4.79 2didA6 THR 43 HB 0.02 -0.20 0.29 -0.04 4.32 4.39 2didA6 THR 43 HG23 -0.11 0.03 -0.04 -0.04 1.22 1.06 2didA6 VAL 44 H 0.08 0.38 -0.04 -0.55 8.24 8.11 2didA6 VAL 44 HA 0.12 0.24 0.95 -0.75 4.13 4.69 2didA6 VAL 44 HB 0.06 0.07 0.05 -0.04 2.12 2.26 2didA6 VAL 44 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 2didA6 VAL 44 HG23 0.08 -0.02 -0.20 -0.04 0.95 0.77 2didA6 VAL 45 H 0.23 0.71 0.40 -0.55 8.24 9.03 2didA6 VAL 45 HA 0.09 0.24 0.97 -0.75 4.13 4.68 2didA6 VAL 45 HB 0.13 0.08 0.03 -0.04 2.12 2.33 2didA6 VAL 45 HG13 0.15 0.00 -0.20 -0.04 0.97 0.89 2didA6 VAL 45 HG23 0.37 -0.01 -0.10 -0.04 0.95 1.18 2didA6 PRO 46 HA 0.05 0.13 0.54 -0.51 4.44 4.65 2didA6 PRO 46 HB2 0.03 0.10 0.03 -0.04 2.28 2.39 2didA6 PRO 46 HB3 0.03 0.02 0.12 -0.04 2.02 2.14 2didA6 PRO 46 HG2 0.03 0.03 0.15 -0.04 2.03 2.21 2didA6 PRO 46 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 2didA6 PRO 46 HD2 0.06 0.08 0.24 -0.04 3.68 4.02 2didA6 PRO 46 HD3 0.05 0.18 0.21 -0.04 3.65 4.05 2didA6 LEU 47 H 0.05 0.35 -0.04 -0.55 8.37 8.18 2didA6 LEU 47 HA 0.02 0.15 0.64 -0.75 4.35 4.40 2didA6 LEU 47 HB2 0.04 -0.06 -0.09 -0.04 1.64 1.49 2didA6 LEU 47 HB3 0.01 0.02 0.12 -0.04 1.64 1.75 2didA6 LEU 47 HG 0.11 -0.01 -0.29 -0.04 1.64 1.41 2didA6 LEU 47 HD13 0.05 0.02 -0.16 -0.04 0.93 0.80 2didA6 LEU 47 HD23 -0.08 0.01 -0.14 -0.04 0.89 0.64 2didA6 SER 48 H 0.02 0.40 -0.44 -0.55 8.46 7.90 2didA6 SER 48 HA 0.00 -0.00 0.45 -0.75 4.49 4.19 2didA6 SER 48 HB2 0.01 0.15 -0.01 -0.04 3.95 4.05 2didA6 SER 48 HB3 0.01 -0.07 -0.15 -0.04 3.93 3.68 2didA6 GLY 49 H 0.00 0.07 0.09 -0.55 8.43 8.05 2didA6 GLY 49 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 2didA6 GLY 49 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 2didA6 PRO 50 HA 0.00 0.12 0.37 -0.51 4.44 4.43 2didA6 PRO 50 HB2 0.00 -0.15 0.04 -0.04 2.28 2.13 2didA6 PRO 50 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 2didA6 PRO 50 HG2 0.00 0.04 -0.30 -0.04 2.03 1.73 2didA6 PRO 50 HG3 0.00 0.07 0.01 -0.04 2.03 2.06 2didA6 PRO 50 HD2 0.00 0.07 0.12 -0.04 3.68 3.83 2didA6 PRO 50 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 2didA6 SER 51 H 0.00 0.11 0.10 -0.55 8.46 8.13 2didA6 SER 51 HA 0.00 0.14 0.43 -0.75 4.49 4.30 2didA6 SER 51 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 2didA6 SER 51 HB3 0.00 0.03 0.12 -0.04 3.93 4.03 2didA6 SER 52 H 0.00 0.06 -0.13 -0.55 8.46 7.84 2didA6 SER 52 HA 0.00 0.19 0.75 -0.75 4.49 4.68 2didA6 SER 52 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 2didA6 SER 52 HB3 0.00 0.03 0.09 -0.04 3.93 4.00 2didA6 GLY 53 H 0.00 0.38 -0.25 -0.55 8.43 8.01 2didA6 GLY 53 HA2 0.00 0.09 0.19 -0.51 4.01 3.78 2didA6 GLY 53 HA3 0.00 0.07 0.10 -0.51 4.01 3.68