============================================================================= 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 4.039 2.346 2.620 -99.200 -91.000 HIS 15 0.900 -0.575 -4.715 6.107 -99.200 -91.000 PHE 21 1.000 6.419 -2.949 -11.647 -99.200 -91.000 TYR 23 0.840 10.547 0.682 -16.762 -99.200 -91.000 HIS 37 0.900 12.515 6.523 2.848 -99.200 -91.000 HIS 39 0.900 10.217 2.214 -4.443 -99.200 -91.000 HIS 42 0.900 13.501 4.587 -7.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA1 GLY 1 HA2 0.00 -0.06 0.14 -0.51 4.01 3.57 2didA1 GLY 1 HA3 -0.00 -0.07 0.17 -0.51 4.01 3.61 2didA1 SER 2 H 0.00 0.05 0.08 -0.55 8.46 8.04 2didA1 SER 2 HA 0.00 0.04 0.36 -0.75 4.49 4.14 2didA1 SER 2 HB2 0.00 -0.05 0.16 -0.04 3.95 4.02 2didA1 SER 2 HB3 0.00 0.00 -0.02 -0.04 3.93 3.87 2didA1 SER 3 H 0.00 0.01 -0.12 -0.55 8.46 7.81 2didA1 SER 3 HA 0.00 0.15 0.73 -0.75 4.49 4.62 2didA1 SER 3 HB2 0.00 -0.00 -0.04 -0.04 3.95 3.87 2didA1 SER 3 HB3 0.00 0.02 -0.07 -0.04 3.93 3.84 2didA1 GLY 4 H -0.00 0.03 0.05 -0.55 8.43 7.96 2didA1 GLY 4 HA2 -0.00 0.30 0.83 -0.51 4.01 4.64 2didA1 GLY 4 HA3 -0.00 0.01 0.31 -0.51 4.01 3.81 2didA1 SER 5 H -0.00 0.11 0.06 -0.55 8.46 8.07 2didA1 SER 5 HA -0.00 0.26 0.90 -0.75 4.49 4.90 2didA1 SER 5 HB2 -0.00 -0.02 0.19 -0.04 3.95 4.08 2didA1 SER 5 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 2didA1 SER 6 H 0.00 0.28 -0.14 -0.55 8.46 8.06 2didA1 SER 6 HA 0.00 0.05 0.47 -0.75 4.49 4.26 2didA1 SER 6 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 2didA1 SER 6 HB3 0.00 0.05 0.06 -0.04 3.93 4.00 2didA1 GLY 7 H 0.00 0.33 0.19 -0.55 8.43 8.41 2didA1 GLY 7 HA2 0.00 0.22 0.94 -0.51 4.01 4.66 2didA1 GLY 7 HA3 0.00 -0.00 0.27 -0.51 4.01 3.77 2didA1 GLU 8 H 0.01 0.22 0.24 -0.55 8.60 8.52 2didA1 GLU 8 HA 0.01 0.15 0.73 -0.75 4.29 4.43 2didA1 GLU 8 HB2 0.02 0.01 0.11 -0.04 2.09 2.18 2didA1 GLU 8 HB3 0.01 0.08 -0.16 -0.04 1.99 1.88 2didA1 GLU 8 HG2 0.01 0.09 -0.10 -0.04 2.34 2.30 2didA1 GLU 8 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 2didA1 SER 9 H 0.02 0.17 0.17 -0.55 8.46 8.27 2didA1 SER 9 HA 0.03 0.17 0.57 -0.75 4.49 4.51 2didA1 SER 9 HB2 0.03 0.03 0.11 -0.04 3.95 4.08 2didA1 SER 9 HB3 0.04 -0.07 0.12 -0.04 3.93 3.97 2didA1 LEU 10 H 0.06 0.24 0.07 -0.55 8.37 8.19 2didA1 LEU 10 HA 0.07 0.23 0.43 -0.75 4.35 4.32 2didA1 LEU 10 HB2 0.12 0.02 -0.05 -0.04 1.64 1.69 2didA1 LEU 10 HB3 0.15 -0.08 -0.31 -0.04 1.64 1.36 2didA1 LEU 10 HG 0.03 0.01 -0.74 -0.04 1.64 0.89 2didA1 LEU 10 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 2didA1 LEU 10 HD23 0.04 0.02 -0.31 -0.04 0.89 0.60 2didA1 CYS 11 H 0.09 0.43 0.12 -0.55 8.50 8.59 2didA1 CYS 11 HA 0.05 0.21 0.37 -0.75 4.58 4.46 2didA1 CYS 11 HB2 0.10 0.14 0.16 -0.04 2.97 3.33 2didA1 CYS 11 HB3 0.13 -0.39 0.22 -0.04 2.97 2.89 2didA1 PRO 12 HA -0.08 0.19 0.46 -0.51 4.44 4.49 2didA1 PRO 12 HB2 -0.05 0.06 0.09 -0.04 2.28 2.35 2didA1 PRO 12 HB3 -0.00 0.08 0.16 -0.04 2.02 2.21 2didA1 PRO 12 HG2 -0.02 0.01 0.03 -0.04 2.03 2.00 2didA1 PRO 12 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 2didA1 PRO 12 HD2 0.02 -0.01 0.24 -0.04 3.68 3.88 2didA1 PRO 12 HD3 0.02 0.21 0.19 -0.04 3.65 4.03 2didA1 GLN 13 H -0.12 -0.29 -0.58 -0.55 8.47 6.94 2didA1 GLN 13 HA -0.24 0.32 0.89 -0.75 4.36 4.57 2didA1 GLN 13 HB2 -0.16 0.08 -0.09 -0.04 2.15 1.94 2didA1 GLN 13 HB3 -0.28 -0.13 0.02 -0.04 2.02 1.58 2didA1 GLN 13 HG2 -0.38 -0.05 -0.07 -0.04 2.40 1.86 2didA1 GLN 13 HG3 -0.47 0.03 -0.21 -0.04 2.39 1.69 2didA1 GLN 13 HE21 -0.15 -0.02 -0.00 -0.04 6.97 6.76 2didA1 GLN 13 HE22 -0.09 0.03 0.02 -0.04 7.69 7.61 2didA1 HIS 14 H -0.06 -0.21 0.01 -0.55 8.41 7.60 2didA1 HIS 14 HA -0.02 0.30 0.77 -0.75 4.63 4.93 2didA1 HIS 14 HB2 -0.00 -0.16 0.08 -0.04 3.26 3.15 2didA1 HIS 14 HB3 0.01 0.06 0.06 -0.04 3.20 3.29 2didA1 HIS 14 HD2 0.00 0.12 -0.04 -0.04 6.97 7.01 2didA1 HIS 14 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.69 2didA1 HIS 15 H -0.00 0.08 -0.03 -0.55 8.41 7.91 2didA1 HIS 15 HA 0.03 0.16 0.10 -0.75 4.63 4.18 2didA1 HIS 15 HB2 0.03 0.10 -0.48 -0.04 3.26 2.87 2didA1 HIS 15 HB3 0.02 -0.02 0.19 -0.04 3.20 3.35 2didA1 HIS 15 HD2 0.02 0.05 -0.12 -0.04 6.97 6.86 2didA1 HIS 15 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 2didA1 GLU 16 H 0.13 -0.15 -0.14 -0.55 8.60 7.90 2didA1 GLU 16 HA 0.07 0.31 0.94 -0.75 4.29 4.85 2didA1 GLU 16 HB2 0.05 -0.23 0.00 -0.04 2.09 1.87 2didA1 GLU 16 HB3 0.03 0.05 0.02 -0.04 1.99 2.04 2didA1 GLU 16 HG2 0.10 0.32 -0.35 -0.04 2.34 2.37 2didA1 GLU 16 HG3 0.04 -0.11 -0.04 -0.04 2.34 2.19 2didA1 ALA 17 H 0.03 0.17 0.14 -0.55 8.40 8.20 2didA1 ALA 17 HA 0.03 0.37 0.42 -0.75 4.34 4.41 2didA1 ALA 17 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 2didA1 LEU 18 H 0.03 0.34 0.06 -0.55 8.37 8.26 2didA1 LEU 18 HA 0.02 -0.01 0.68 -0.75 4.35 4.28 2didA1 LEU 18 HB2 0.04 -0.05 0.11 -0.04 1.64 1.70 2didA1 LEU 18 HB3 0.04 0.13 0.01 -0.04 1.64 1.78 2didA1 LEU 18 HG 0.05 -0.00 -0.27 -0.04 1.64 1.37 2didA1 LEU 18 HD13 0.05 0.01 -0.23 -0.04 0.93 0.72 2didA1 LEU 18 HD23 0.04 0.01 -0.23 -0.04 0.89 0.67 2didA1 SER 19 H 0.02 0.00 0.37 -0.55 8.46 8.30 2didA1 SER 19 HA 0.02 0.26 0.93 -0.75 4.49 4.94 2didA1 SER 19 HB2 0.01 0.05 -0.10 -0.04 3.95 3.87 2didA1 SER 19 HB3 0.01 -0.04 0.04 -0.04 3.93 3.90 2didA1 LEU 20 H 0.02 -0.06 0.21 -0.55 8.37 8.00 2didA1 LEU 20 HA 0.06 0.20 0.82 -0.75 4.35 4.68 2didA1 LEU 20 HB2 -0.01 -0.08 -0.21 -0.04 1.64 1.30 2didA1 LEU 20 HB3 0.01 -0.00 -0.09 -0.04 1.64 1.52 2didA1 LEU 20 HG 0.01 -0.08 -0.20 -0.04 1.64 1.33 2didA1 LEU 20 HD13 -0.01 0.02 -0.18 -0.04 0.93 0.71 2didA1 LEU 20 HD23 0.02 0.02 -0.23 -0.04 0.89 0.66 2didA1 PHE 21 H 0.13 0.41 0.16 -0.55 8.34 8.48 2didA1 PHE 21 HA -0.04 -0.11 0.80 -0.75 4.62 4.51 2didA1 PHE 21 HB2 -0.01 0.02 -0.15 -0.04 3.15 2.96 2didA1 PHE 21 HB3 0.01 0.09 -0.06 -0.04 3.06 3.06 2didA1 PHE 21 HD2 0.01 -0.15 -0.39 -0.04 7.28 6.71 2didA1 PHE 21 HE2 -0.07 -0.06 -0.22 -0.04 7.38 6.99 2didA1 PHE 21 HZ -0.09 0.01 -0.23 -0.04 7.32 6.98 2didA1 CYS 22 H -0.57 0.31 0.16 -0.55 8.50 7.86 2didA1 CYS 22 HA -0.10 0.07 0.49 -0.75 4.58 4.29 2didA1 CYS 22 HB2 -0.40 0.00 -0.03 -0.04 2.97 2.50 2didA1 CYS 22 HB3 -0.36 -0.07 -0.05 -0.04 2.97 2.45 2didA1 TYR 23 H 0.08 0.37 0.25 -0.55 8.29 8.44 2didA1 TYR 23 HA 0.12 0.21 0.70 -0.75 4.56 4.84 2didA1 TYR 23 HB2 0.05 0.22 0.21 -0.04 3.06 3.49 2didA1 TYR 23 HB3 -0.00 -0.17 0.23 -0.04 2.98 3.00 2didA1 TYR 23 HD2 0.07 -0.00 -0.07 -0.04 7.15 7.11 2didA1 TYR 23 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 2didA1 GLU 24 H 0.07 0.04 0.16 -0.55 8.60 8.33 2didA1 GLU 24 HA 0.00 0.13 0.38 -0.75 4.29 4.05 2didA1 GLU 24 HB2 -0.17 -0.05 0.21 -0.04 2.09 2.04 2didA1 GLU 24 HB3 -0.34 -0.09 0.12 -0.04 1.99 1.64 2didA1 GLU 24 HG2 -0.24 0.02 0.00 -0.04 2.34 2.08 2didA1 GLU 24 HG3 -0.09 0.06 -0.05 -0.04 2.34 2.23 2didA1 ASP 25 H -0.09 -0.01 -0.15 -0.55 8.40 7.61 2didA1 ASP 25 HA -0.03 0.10 0.30 -0.75 4.63 4.25 2didA1 ASP 25 HB2 -0.03 -0.09 -0.12 -0.04 2.71 2.43 2didA1 ASP 25 HB3 0.06 0.05 -0.05 -0.04 2.70 2.72 2didA1 GLN 26 H -0.20 -0.10 -1.05 -0.55 8.47 6.57 2didA1 GLN 26 HA -0.08 0.14 0.27 -0.75 4.36 3.94 2didA1 GLN 26 HB2 -0.06 0.13 -0.22 -0.04 2.15 1.96 2didA1 GLN 26 HB3 -0.01 0.07 0.24 -0.04 2.02 2.28 2didA1 GLN 26 HG2 0.02 -0.07 0.08 -0.04 2.40 2.39 2didA1 GLN 26 HG3 0.20 -0.04 0.10 -0.04 2.39 2.61 2didA1 GLN 26 HE21 -0.16 -0.05 0.02 -0.04 6.97 6.74 2didA1 GLN 26 HE22 -0.06 -0.04 0.02 -0.04 7.69 7.57 2didA1 GLU 27 H -0.70 0.07 -0.15 -0.55 8.60 7.28 2didA1 GLU 27 HA 0.07 0.20 0.71 -0.75 4.29 4.52 2didA1 GLU 27 HB2 -0.14 -0.11 -0.18 -0.04 2.09 1.63 2didA1 GLU 27 HB3 -0.05 -0.05 0.08 -0.04 1.99 1.94 2didA1 GLU 27 HG2 -0.04 0.25 -0.67 -0.04 2.34 1.84 2didA1 GLU 27 HG3 -0.01 -0.07 -0.11 -0.04 2.34 2.11 2didA1 ALA 28 H 0.05 0.15 0.14 -0.55 8.40 8.20 2didA1 ALA 28 HA 0.14 0.15 0.81 -0.75 4.34 4.69 2didA1 ALA 28 HB3 0.13 0.02 0.07 -0.04 1.41 1.59 2didA1 VAL 29 H -0.01 0.60 0.14 -0.55 8.24 8.42 2didA1 VAL 29 HA -0.06 0.15 0.76 -0.75 4.13 4.22 2didA1 VAL 29 HB -0.17 -0.16 0.08 -0.04 2.12 1.83 2didA1 VAL 29 HG13 -0.51 0.06 -0.39 -0.04 0.97 0.10 2didA1 VAL 29 HG23 -0.12 0.04 -0.34 -0.04 0.95 0.48 2didA1 CYS 30 H -0.06 0.08 0.14 -0.55 8.50 8.11 2didA1 CYS 30 HA -0.02 0.24 0.95 -0.75 4.58 5.00 2didA1 CYS 30 HB2 -0.02 0.07 0.05 -0.04 2.97 3.03 2didA1 CYS 30 HB3 0.02 0.05 -0.07 -0.04 2.97 2.93 2didA1 LEU 31 H -0.04 0.26 0.11 -0.55 8.37 8.15 2didA1 LEU 31 HA -0.04 0.12 0.34 -0.75 4.35 4.01 2didA1 LEU 31 HB2 -0.05 0.00 0.03 -0.04 1.64 1.59 2didA1 LEU 31 HB3 -0.03 0.10 0.06 -0.04 1.64 1.73 2didA1 LEU 31 HG -0.02 -0.02 0.12 -0.04 1.64 1.69 2didA1 LEU 31 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 2didA1 LEU 31 HD23 -0.01 0.03 0.03 -0.04 0.89 0.90 2didA1 ILE 32 H -0.17 0.01 -0.21 -0.55 8.25 7.32 2didA1 ILE 32 HA -0.14 0.18 0.31 -0.75 4.18 3.78 2didA1 ILE 32 HB -1.18 -0.17 0.04 -0.04 1.89 0.54 2didA1 ILE 32 HG12 -0.25 -0.14 0.03 -0.04 1.49 1.10 2didA1 ILE 32 HG13 -0.13 0.12 0.01 -0.04 1.21 1.17 2didA1 ILE 32 HG23 -0.12 0.04 -0.09 -0.04 0.93 0.72 2didA1 ILE 32 HD13 -0.07 0.02 -0.03 -0.04 0.88 0.76 2didA1 CYS 33 H -0.42 -0.04 -0.14 -0.55 8.50 7.35 2didA1 CYS 33 HA -0.02 -0.01 0.25 -0.75 4.58 4.04 2didA1 CYS 33 HB2 -0.09 -0.12 0.14 -0.04 2.97 2.85 2didA1 CYS 33 HB3 -0.00 0.09 -0.05 -0.04 2.97 2.97 2didA1 ALA 34 H -0.08 0.36 -0.38 -0.55 8.40 7.76 2didA1 ALA 34 HA -0.02 -0.01 0.32 -0.75 4.34 3.88 2didA1 ALA 34 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 2didA1 ILE 35 H -0.05 0.42 -0.26 -0.55 8.25 7.81 2didA1 ILE 35 HA -0.01 0.19 0.83 -0.75 4.18 4.44 2didA1 ILE 35 HB -0.01 -0.06 0.20 -0.04 1.89 1.98 2didA1 ILE 35 HG12 -0.05 0.19 0.16 -0.04 1.49 1.76 2didA1 ILE 35 HG13 -0.03 -0.05 0.03 -0.04 1.21 1.12 2didA1 ILE 35 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2didA1 ILE 35 HD13 -0.02 -0.04 0.01 -0.04 0.88 0.79 2didA1 SER 36 H -0.03 0.65 -0.46 -0.55 8.46 8.07 2didA1 SER 36 HA 0.01 0.18 0.88 -0.75 4.49 4.80 2didA1 SER 36 HB2 -0.04 0.04 -0.29 -0.04 3.95 3.62 2didA1 SER 36 HB3 -0.08 -0.11 0.01 -0.04 3.93 3.72 2didA1 HIS 37 H 0.08 0.16 0.11 -0.55 8.41 8.22 2didA1 HIS 37 HA -0.05 0.11 0.37 -0.75 4.63 4.30 2didA1 HIS 37 HB2 -0.04 0.05 0.06 -0.04 3.26 3.29 2didA1 HIS 37 HB3 -0.03 0.03 0.13 -0.04 3.20 3.29 2didA1 HIS 37 HD2 -0.06 0.05 -0.22 -0.04 6.97 6.69 2didA1 HIS 37 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 2didA1 THR 38 H -0.90 0.01 -0.25 -0.55 8.28 6.59 2didA1 THR 38 HA -0.38 0.10 0.36 -0.75 4.39 3.71 2didA1 THR 38 HB -0.34 -0.09 0.04 -0.04 4.32 3.89 2didA1 THR 38 HG23 -0.68 0.01 -0.09 -0.04 1.22 0.43 2didA1 HIS 39 H -0.20 0.11 -0.23 -0.55 8.41 7.54 2didA1 HIS 39 HA -0.82 0.15 0.77 -0.75 4.63 3.97 2didA1 HIS 39 HB2 -0.09 0.12 -0.09 -0.04 3.26 3.16 2didA1 HIS 39 HB3 -0.00 -0.07 0.03 -0.04 3.20 3.11 2didA1 HIS 39 HD2 -0.08 -0.05 -0.09 -0.04 6.97 6.70 2didA1 HIS 39 HE1 0.01 0.03 -0.12 -0.04 7.75 7.64 2didA1 ARG 40 H -0.24 0.22 -0.56 -0.55 8.46 7.33 2didA1 ARG 40 HA -0.03 0.18 0.52 -0.75 4.34 4.26 2didA1 ARG 40 HB2 -0.05 0.05 0.11 -0.04 1.90 1.96 2didA1 ARG 40 HB3 -0.04 -0.11 0.08 -0.04 1.80 1.68 2didA1 ARG 40 HG2 -0.01 0.02 -0.17 -0.04 1.67 1.47 2didA1 ARG 40 HG3 0.00 -0.08 -0.13 -0.04 1.67 1.42 2didA1 ARG 40 HD2 -0.00 0.06 -0.24 -0.04 3.22 2.99 2didA1 ARG 40 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 2didA1 ALA 41 H -0.08 0.13 -0.05 -0.55 8.40 7.86 2didA1 ALA 41 HA 0.04 0.23 0.74 -0.75 4.34 4.60 2didA1 ALA 41 HB3 0.05 -0.01 0.13 -0.04 1.41 1.54 2didA1 HIS 42 H 0.10 0.41 -0.79 -0.55 8.41 7.60 2didA1 HIS 42 HA 0.03 0.17 0.87 -0.75 4.63 4.95 2didA1 HIS 42 HB2 0.10 0.15 -0.06 -0.04 3.26 3.41 2didA1 HIS 42 HB3 0.08 -0.16 -0.04 -0.04 3.20 3.04 2didA1 HIS 42 HD2 0.01 0.16 -0.44 -0.04 6.97 6.67 2didA1 HIS 42 HE1 -0.09 0.00 -0.02 -0.04 7.75 7.59 2didA1 THR 43 H 0.07 0.05 0.15 -0.55 8.28 7.99 2didA1 THR 43 HA 0.04 0.23 0.68 -0.75 4.39 4.58 2didA1 THR 43 HB 0.05 -0.17 0.29 -0.04 4.32 4.44 2didA1 THR 43 HG23 -0.09 0.04 -0.08 -0.04 1.22 1.05 2didA1 VAL 44 H 0.05 0.38 0.19 -0.55 8.24 8.31 2didA1 VAL 44 HA 0.05 0.06 0.72 -0.75 4.13 4.21 2didA1 VAL 44 HB 0.02 0.08 0.07 -0.04 2.12 2.25 2didA1 VAL 44 HG13 0.00 -0.02 -0.26 -0.04 0.97 0.66 2didA1 VAL 44 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 2didA1 VAL 45 H 0.14 0.75 0.31 -0.55 8.24 8.89 2didA1 VAL 45 HA 0.06 0.20 0.96 -0.75 4.13 4.60 2didA1 VAL 45 HB 0.09 0.05 0.07 -0.04 2.12 2.30 2didA1 VAL 45 HG13 0.13 -0.00 -0.29 -0.04 0.97 0.77 2didA1 VAL 45 HG23 0.27 0.04 -0.03 -0.04 0.95 1.19 2didA1 PRO 46 HA 0.04 0.02 0.52 -0.51 4.44 4.51 2didA1 PRO 46 HB2 0.02 -0.04 0.04 -0.04 2.28 2.25 2didA1 PRO 46 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 2didA1 PRO 46 HG2 0.02 0.08 0.14 -0.04 2.03 2.23 2didA1 PRO 46 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2didA1 PRO 46 HD2 0.04 0.12 0.26 -0.04 3.68 4.06 2didA1 PRO 46 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 2didA1 LEU 47 H 0.04 0.61 0.35 -0.55 8.37 8.82 2didA1 LEU 47 HA -0.01 0.18 0.73 -0.75 4.35 4.49 2didA1 LEU 47 HB2 0.02 0.09 0.14 -0.04 1.64 1.85 2didA1 LEU 47 HB3 -0.01 -0.06 0.17 -0.04 1.64 1.70 2didA1 LEU 47 HG 0.11 -0.05 -0.37 -0.04 1.64 1.28 2didA1 LEU 47 HD13 0.09 -0.03 -0.23 -0.04 0.93 0.72 2didA1 LEU 47 HD23 -0.10 0.01 -0.16 -0.04 0.89 0.60 2didA1 SER 48 H 0.01 0.09 -0.50 -0.55 8.46 7.51 2didA1 SER 48 HA -0.00 0.19 0.92 -0.75 4.49 4.84 2didA1 SER 48 HB2 0.01 -0.04 0.01 -0.04 3.95 3.89 2didA1 SER 48 HB3 0.00 0.04 -0.01 -0.04 3.93 3.91 2didA1 GLY 49 H -0.00 0.15 0.19 -0.55 8.43 8.22 2didA1 GLY 49 HA2 -0.00 0.29 0.91 -0.51 4.01 4.70 2didA1 GLY 49 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.78 2didA1 PRO 50 HA -0.00 0.23 0.34 -0.51 4.44 4.50 2didA1 PRO 50 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 2didA1 PRO 50 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2didA1 PRO 50 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.01 2didA1 PRO 50 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2didA1 PRO 50 HD2 -0.00 0.08 0.22 -0.04 3.68 3.93 2didA1 PRO 50 HD3 -0.00 0.18 0.16 -0.04 3.65 3.95 2didA1 SER 51 H -0.00 -0.09 -0.65 -0.55 8.46 7.17 2didA1 SER 51 HA -0.00 0.11 0.42 -0.75 4.49 4.26 2didA1 SER 51 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 2didA1 SER 51 HB3 -0.00 -0.12 0.09 -0.04 3.93 3.85 2didA1 SER 52 H -0.00 -0.00 -0.03 -0.55 8.46 7.88 2didA1 SER 52 HA -0.00 0.03 0.36 -0.75 4.49 4.12 2didA1 SER 52 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.02 2didA1 SER 52 HB3 -0.00 -0.09 0.15 -0.04 3.93 3.95 2didA1 GLY 53 H -0.00 0.11 -0.12 -0.55 8.43 7.87 2didA1 GLY 53 HA2 -0.00 0.29 0.71 -0.51 4.01 4.50 2didA1 GLY 53 HA3 -0.00 -0.02 0.11 -0.51 4.01 3.60