============================================================================= 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 4.257 2.194 2.610 -99.200 -91.000 HIS 15 0.900 0.253 -4.577 6.089 -99.200 -91.000 PHE 21 1.000 6.440 -2.947 -12.089 -99.200 -91.000 TYR 23 0.840 8.713 0.501 -16.125 -99.200 -91.000 HIS 37 0.900 11.779 12.641 1.528 -99.200 -91.000 HIS 39 0.900 9.830 2.606 -4.092 -99.200 -91.000 HIS 42 0.900 13.398 4.519 -6.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA2 GLY 1 HA2 0.00 -0.04 0.13 -0.51 4.01 3.58 2didA2 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.64 2didA2 SER 2 H 0.00 0.10 0.07 -0.55 8.46 8.09 2didA2 SER 2 HA 0.00 0.02 0.30 -0.75 4.49 4.05 2didA2 SER 2 HB2 0.00 -0.04 -0.13 -0.04 3.95 3.74 2didA2 SER 2 HB3 0.00 0.14 0.11 -0.04 3.93 4.13 2didA2 SER 3 H 0.00 0.05 -0.27 -0.55 8.46 7.70 2didA2 SER 3 HA 0.00 0.18 0.85 -0.75 4.49 4.77 2didA2 SER 3 HB2 0.00 -0.00 -0.11 -0.04 3.95 3.79 2didA2 SER 3 HB3 0.00 -0.09 0.01 -0.04 3.93 3.81 2didA2 GLY 4 H 0.00 0.13 0.08 -0.55 8.43 8.10 2didA2 GLY 4 HA2 0.00 -0.07 0.36 -0.51 4.01 3.79 2didA2 GLY 4 HA3 0.00 0.06 0.31 -0.51 4.01 3.87 2didA2 SER 5 H 0.00 -0.01 -0.01 -0.55 8.46 7.89 2didA2 SER 5 HA 0.00 0.31 0.72 -0.75 4.49 4.77 2didA2 SER 5 HB2 0.00 0.07 -0.08 -0.04 3.95 3.90 2didA2 SER 5 HB3 0.00 0.05 -0.16 -0.04 3.93 3.78 2didA2 SER 6 H 0.00 -0.03 0.07 -0.55 8.46 7.95 2didA2 SER 6 HA 0.00 0.08 0.33 -0.75 4.49 4.14 2didA2 SER 6 HB2 -0.00 -0.07 0.04 -0.04 3.95 3.87 2didA2 SER 6 HB3 -0.00 0.05 0.04 -0.04 3.93 3.98 2didA2 GLY 7 H 0.00 -0.13 -0.60 -0.55 8.43 7.16 2didA2 GLY 7 HA2 0.00 0.08 0.42 -0.51 4.01 4.00 2didA2 GLY 7 HA3 0.00 -0.09 0.28 -0.51 4.01 3.68 2didA2 GLU 8 H 0.01 0.05 0.08 -0.55 8.60 8.18 2didA2 GLU 8 HA 0.01 -0.04 0.34 -0.75 4.29 3.84 2didA2 GLU 8 HB2 0.01 0.01 -0.05 -0.04 2.09 2.01 2didA2 GLU 8 HB3 0.01 0.15 0.05 -0.04 1.99 2.17 2didA2 GLU 8 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 2didA2 GLU 8 HG3 0.01 -0.00 0.08 -0.04 2.34 2.39 2didA2 SER 9 H 0.01 -0.10 -0.39 -0.55 8.46 7.43 2didA2 SER 9 HA 0.00 0.20 0.42 -0.75 4.49 4.36 2didA2 SER 9 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 2didA2 SER 9 HB3 0.01 -0.04 0.04 -0.04 3.93 3.89 2didA2 LEU 10 H -0.01 0.27 0.16 -0.55 8.37 8.24 2didA2 LEU 10 HA 0.01 0.21 0.44 -0.75 4.35 4.25 2didA2 LEU 10 HB2 -0.02 0.03 -0.08 -0.04 1.64 1.52 2didA2 LEU 10 HB3 -0.00 -0.09 -0.22 -0.04 1.64 1.29 2didA2 LEU 10 HG 0.02 0.20 -0.74 -0.04 1.64 1.08 2didA2 LEU 10 HD13 0.05 -0.00 -0.08 -0.04 0.93 0.86 2didA2 LEU 10 HD23 0.04 -0.04 -0.42 -0.04 0.89 0.43 2didA2 CYS 11 H 0.01 0.26 0.10 -0.55 8.50 8.33 2didA2 CYS 11 HA -0.02 0.27 0.50 -0.75 4.58 4.57 2didA2 CYS 11 HB2 0.08 0.12 0.15 -0.04 2.97 3.27 2didA2 CYS 11 HB3 0.13 -0.44 0.25 -0.04 2.97 2.87 2didA2 PRO 12 HA -0.31 0.17 0.39 -0.51 4.44 4.18 2didA2 PRO 12 HB2 -0.06 0.05 0.08 -0.04 2.28 2.31 2didA2 PRO 12 HB3 -0.08 0.08 0.14 -0.04 2.02 2.13 2didA2 PRO 12 HG2 -0.03 0.00 0.03 -0.04 2.03 1.98 2didA2 PRO 12 HG3 -0.03 0.10 0.10 -0.04 2.03 2.15 2didA2 PRO 12 HD2 -0.02 -0.01 0.26 -0.04 3.68 3.87 2didA2 PRO 12 HD3 -0.05 0.29 0.27 -0.04 3.65 4.12 2didA2 GLN 13 H -0.09 -0.26 -0.60 -0.55 8.47 6.97 2didA2 GLN 13 HA -0.03 0.31 0.90 -0.75 4.36 4.78 2didA2 GLN 13 HB2 -0.18 -0.11 0.01 -0.04 2.15 1.83 2didA2 GLN 13 HB3 -0.40 0.03 -0.08 -0.04 2.02 1.53 2didA2 GLN 13 HG2 -0.07 -0.01 -0.05 -0.04 2.40 2.23 2didA2 GLN 13 HG3 -0.07 0.07 0.01 -0.04 2.39 2.36 2didA2 GLN 13 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 2didA2 GLN 13 HE22 -0.01 0.04 -0.09 -0.04 7.69 7.59 2didA2 HIS 14 H 0.01 -0.21 0.01 -0.55 8.41 7.67 2didA2 HIS 14 HA 0.10 0.30 0.80 -0.75 4.63 5.07 2didA2 HIS 14 HB2 0.02 -0.18 0.09 -0.04 3.26 3.16 2didA2 HIS 14 HB3 0.04 0.07 0.05 -0.04 3.20 3.31 2didA2 HIS 14 HD2 0.03 0.09 -0.07 -0.04 6.97 6.98 2didA2 HIS 14 HE1 0.04 0.03 -0.08 -0.04 7.75 7.69 2didA2 HIS 15 H 0.04 0.05 0.11 -0.55 8.41 8.06 2didA2 HIS 15 HA 0.03 0.15 0.25 -0.75 4.63 4.30 2didA2 HIS 15 HB2 0.03 0.23 -0.12 -0.04 3.26 3.36 2didA2 HIS 15 HB3 0.02 -0.03 0.16 -0.04 3.20 3.31 2didA2 HIS 15 HD2 -0.01 -0.05 -0.77 -0.04 6.97 6.10 2didA2 HIS 15 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 2didA2 GLU 16 H 0.11 -0.16 -0.17 -0.55 8.60 7.83 2didA2 GLU 16 HA 0.06 0.29 0.86 -0.75 4.29 4.75 2didA2 GLU 16 HB2 0.05 -0.19 0.01 -0.04 2.09 1.92 2didA2 GLU 16 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 2didA2 GLU 16 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 2didA2 GLU 16 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 2didA2 ALA 17 H 0.03 0.15 0.15 -0.55 8.40 8.18 2didA2 ALA 17 HA 0.02 0.40 0.41 -0.75 4.34 4.41 2didA2 ALA 17 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2didA2 LEU 18 H 0.01 0.47 -0.03 -0.55 8.37 8.28 2didA2 LEU 18 HA 0.00 -0.02 0.71 -0.75 4.35 4.29 2didA2 LEU 18 HB2 0.02 -0.04 0.06 -0.04 1.64 1.64 2didA2 LEU 18 HB3 0.02 0.11 -0.02 -0.04 1.64 1.71 2didA2 LEU 18 HG 0.00 0.01 -0.46 -0.04 1.64 1.15 2didA2 LEU 18 HD13 0.00 0.00 -0.21 -0.04 0.93 0.69 2didA2 LEU 18 HD23 0.00 -0.00 -0.44 -0.04 0.89 0.40 2didA2 SER 19 H 0.01 0.13 0.27 -0.55 8.46 8.32 2didA2 SER 19 HA 0.02 0.20 0.91 -0.75 4.49 4.87 2didA2 SER 19 HB2 0.01 -0.04 0.25 -0.04 3.95 4.13 2didA2 SER 19 HB3 0.01 0.05 -0.10 -0.04 3.93 3.85 2didA2 LEU 20 H 0.04 0.37 0.08 -0.55 8.37 8.32 2didA2 LEU 20 HA 0.07 0.22 0.84 -0.75 4.35 4.73 2didA2 LEU 20 HB2 -0.01 -0.09 -0.32 -0.04 1.64 1.19 2didA2 LEU 20 HB3 0.03 0.02 -0.09 -0.04 1.64 1.56 2didA2 LEU 20 HG 0.01 -0.06 -0.67 -0.04 1.64 0.87 2didA2 LEU 20 HD13 -0.02 0.00 -0.27 -0.04 0.93 0.61 2didA2 LEU 20 HD23 0.03 0.04 -0.13 -0.04 0.89 0.78 2didA2 PHE 21 H 0.18 0.64 0.31 -0.55 8.34 8.91 2didA2 PHE 21 HA 0.01 0.06 0.93 -0.75 4.62 4.88 2didA2 PHE 21 HB2 0.02 0.01 -0.19 -0.04 3.15 2.95 2didA2 PHE 21 HB3 0.08 0.05 -0.01 -0.04 3.06 3.14 2didA2 PHE 21 HD2 0.07 -0.06 -0.30 -0.04 7.28 6.95 2didA2 PHE 21 HE2 -0.29 -0.00 -0.24 -0.04 7.38 6.81 2didA2 PHE 21 HZ -0.15 0.06 -0.18 -0.04 7.32 7.02 2didA2 CYS 22 H -0.52 0.57 0.19 -0.55 8.50 8.19 2didA2 CYS 22 HA 0.01 0.19 0.80 -0.75 4.58 4.81 2didA2 CYS 22 HB2 -0.07 0.00 -0.03 -0.04 2.97 2.84 2didA2 CYS 22 HB3 -0.14 0.00 0.07 -0.04 2.97 2.87 2didA2 TYR 23 H 0.23 0.66 0.28 -0.55 8.29 8.91 2didA2 TYR 23 HA 0.06 0.12 0.47 -0.75 4.56 4.46 2didA2 TYR 23 HB2 0.02 0.09 0.29 -0.04 3.06 3.42 2didA2 TYR 23 HB3 0.03 0.03 0.02 -0.04 2.98 3.02 2didA2 TYR 23 HD2 0.16 -0.01 -0.05 -0.04 7.15 7.20 2didA2 TYR 23 HE2 0.12 0.00 -0.07 -0.04 6.85 6.87 2didA2 GLU 24 H 0.04 0.07 0.11 -0.55 8.60 8.27 2didA2 GLU 24 HA -0.05 0.10 0.33 -0.75 4.29 3.92 2didA2 GLU 24 HB2 -0.22 -0.08 0.18 -0.04 2.09 1.92 2didA2 GLU 24 HB3 -0.58 -0.07 0.05 -0.04 1.99 1.35 2didA2 GLU 24 HG2 -0.11 0.03 0.06 -0.04 2.34 2.27 2didA2 GLU 24 HG3 -0.24 0.04 0.03 -0.04 2.34 2.13 2didA2 ASP 25 H -0.18 -0.07 -0.36 -0.55 8.40 7.25 2didA2 ASP 25 HA -0.08 0.10 0.42 -0.75 4.63 4.31 2didA2 ASP 25 HB2 -0.02 -0.07 -0.05 -0.04 2.71 2.53 2didA2 ASP 25 HB3 0.00 0.04 -0.08 -0.04 2.70 2.62 2didA2 GLN 26 H -0.20 0.02 -0.46 -0.55 8.47 7.28 2didA2 GLN 26 HA -0.21 0.01 0.41 -0.75 4.36 3.81 2didA2 GLN 26 HB2 -0.04 0.10 -0.32 -0.04 2.15 1.85 2didA2 GLN 26 HB3 -0.02 0.05 0.38 -0.04 2.02 2.39 2didA2 GLN 26 HG2 0.02 -0.06 0.08 -0.04 2.40 2.40 2didA2 GLN 26 HG3 0.14 -0.07 0.08 -0.04 2.39 2.50 2didA2 GLN 26 HE21 0.08 -0.01 0.05 -0.04 6.97 7.05 2didA2 GLN 26 HE22 -0.14 -0.09 0.00 -0.04 7.69 7.43 2didA2 GLU 27 H -0.61 0.32 0.11 -0.55 8.60 7.87 2didA2 GLU 27 HA 0.01 0.11 0.59 -0.75 4.29 4.24 2didA2 GLU 27 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.07 2didA2 GLU 27 HB3 -0.04 0.20 -0.25 -0.04 1.99 1.87 2didA2 GLU 27 HG2 -0.08 -0.12 -0.26 -0.04 2.34 1.83 2didA2 GLU 27 HG3 -0.07 -0.01 -0.30 -0.04 2.34 1.92 2didA2 ALA 28 H 0.08 0.16 0.15 -0.55 8.40 8.25 2didA2 ALA 28 HA 0.12 0.05 0.69 -0.75 4.34 4.45 2didA2 ALA 28 HB3 0.11 0.01 0.10 -0.04 1.41 1.60 2didA2 VAL 29 H -0.01 0.64 0.31 -0.55 8.24 8.63 2didA2 VAL 29 HA -0.07 0.19 0.85 -0.75 4.13 4.35 2didA2 VAL 29 HB -0.23 -0.18 0.14 -0.04 2.12 1.80 2didA2 VAL 29 HG13 -0.35 0.05 -0.24 -0.04 0.97 0.40 2didA2 VAL 29 HG23 -0.11 -0.01 -0.27 -0.04 0.95 0.51 2didA2 CYS 30 H -0.09 0.11 0.17 -0.55 8.50 8.14 2didA2 CYS 30 HA -0.03 0.23 0.98 -0.75 4.58 5.01 2didA2 CYS 30 HB2 -0.03 0.07 0.02 -0.04 2.97 2.99 2didA2 CYS 30 HB3 0.00 0.09 -0.04 -0.04 2.97 2.98 2didA2 LEU 31 H -0.04 0.35 0.15 -0.55 8.37 8.29 2didA2 LEU 31 HA -0.04 0.11 0.34 -0.75 4.35 4.00 2didA2 LEU 31 HB2 -0.03 0.09 0.05 -0.04 1.64 1.71 2didA2 LEU 31 HB3 -0.02 0.06 0.14 -0.04 1.64 1.77 2didA2 LEU 31 HG -0.05 -0.26 0.06 -0.04 1.64 1.35 2didA2 LEU 31 HD13 -0.04 0.02 -0.20 -0.04 0.93 0.67 2didA2 LEU 31 HD23 -0.01 0.03 0.03 -0.04 0.89 0.89 2didA2 ILE 32 H -0.13 0.03 -0.27 -0.55 8.25 7.33 2didA2 ILE 32 HA -0.11 0.19 0.34 -0.75 4.18 3.84 2didA2 ILE 32 HB -0.49 -0.12 -0.03 -0.04 1.89 1.22 2didA2 ILE 32 HG12 -0.07 0.09 -0.02 -0.04 1.49 1.45 2didA2 ILE 32 HG13 -0.08 -0.10 -0.00 -0.04 1.21 0.98 2didA2 ILE 32 HG23 -0.23 0.03 -0.13 -0.04 0.93 0.56 2didA2 ILE 32 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.83 2didA2 CYS 33 H -0.22 0.00 -0.43 -0.55 8.50 7.31 2didA2 CYS 33 HA -0.08 0.05 0.34 -0.75 4.58 4.13 2didA2 CYS 33 HB2 -0.17 0.03 0.22 -0.04 2.97 3.01 2didA2 CYS 33 HB3 -0.36 0.08 -0.05 -0.04 2.97 2.60 2didA2 ALA 34 H -0.09 0.33 -0.12 -0.55 8.40 7.98 2didA2 ALA 34 HA 0.01 0.10 0.35 -0.75 4.34 4.05 2didA2 ALA 34 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 2didA2 ILE 35 H -0.05 0.26 -0.43 -0.55 8.25 7.48 2didA2 ILE 35 HA -0.04 0.15 0.56 -0.75 4.18 4.10 2didA2 ILE 35 HB -0.03 -0.04 0.15 -0.04 1.89 1.93 2didA2 ILE 35 HG12 -0.05 0.22 0.08 -0.04 1.49 1.69 2didA2 ILE 35 HG13 -0.05 0.15 -0.08 -0.04 1.21 1.19 2didA2 ILE 35 HG23 -0.03 0.00 -0.04 -0.04 0.93 0.82 2didA2 ILE 35 HD13 -0.03 -0.03 0.00 -0.04 0.88 0.78 2didA2 SER 36 H -0.00 0.50 -0.89 -0.55 8.46 7.52 2didA2 SER 36 HA 0.01 0.13 0.91 -0.75 4.49 4.79 2didA2 SER 36 HB2 0.01 0.27 -0.02 -0.04 3.95 4.17 2didA2 SER 36 HB3 0.08 0.09 0.15 -0.04 3.93 4.21 2didA2 HIS 37 H 0.11 0.19 0.09 -0.55 8.41 8.26 2didA2 HIS 37 HA -0.03 0.07 0.30 -0.75 4.63 4.22 2didA2 HIS 37 HB2 -0.00 -0.05 0.12 -0.04 3.26 3.29 2didA2 HIS 37 HB3 -0.02 0.04 -0.02 -0.04 3.20 3.15 2didA2 HIS 37 HD2 0.00 0.00 0.06 -0.04 6.97 6.99 2didA2 HIS 37 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 2didA2 THR 38 H 0.10 0.00 -0.46 -0.55 8.28 7.37 2didA2 THR 38 HA -0.07 0.06 0.36 -0.75 4.39 3.98 2didA2 THR 38 HB 0.17 -0.06 0.06 -0.04 4.32 4.45 2didA2 THR 38 HG23 -0.20 0.01 -0.12 -0.04 1.22 0.87 2didA2 HIS 39 H 0.13 0.17 -0.10 -0.55 8.41 8.06 2didA2 HIS 39 HA -0.37 0.08 0.64 -0.75 4.63 4.22 2didA2 HIS 39 HB2 0.00 0.26 -0.11 -0.04 3.26 3.38 2didA2 HIS 39 HB3 0.07 -0.09 0.04 -0.04 3.20 3.18 2didA2 HIS 39 HD2 0.05 -0.01 -0.06 -0.04 6.97 6.90 2didA2 HIS 39 HE1 0.04 0.02 -0.10 -0.04 7.75 7.67 2didA2 ARG 40 H -0.17 0.36 -0.74 -0.55 8.46 7.35 2didA2 ARG 40 HA -0.05 0.23 0.59 -0.75 4.34 4.35 2didA2 ARG 40 HB2 -0.11 -0.01 -0.05 -0.04 1.90 1.69 2didA2 ARG 40 HB3 -0.10 -0.07 0.12 -0.04 1.80 1.71 2didA2 ARG 40 HG2 -0.15 -0.05 -0.06 -0.04 1.67 1.37 2didA2 ARG 40 HG3 -0.08 0.00 -0.10 -0.04 1.67 1.45 2didA2 ARG 40 HD2 -0.20 -0.08 -0.44 -0.04 3.22 2.46 2didA2 ARG 40 HD3 -0.20 -0.05 -0.12 -0.04 3.22 2.81 2didA2 ALA 41 H -0.15 0.19 0.03 -0.55 8.40 7.92 2didA2 ALA 41 HA -0.01 0.18 0.61 -0.75 4.34 4.37 2didA2 ALA 41 HB3 -0.02 -0.00 0.15 -0.04 1.41 1.50 2didA2 HIS 42 H 0.05 0.42 -0.98 -0.55 8.41 7.36 2didA2 HIS 42 HA 0.01 0.18 0.87 -0.75 4.63 4.94 2didA2 HIS 42 HB2 0.07 0.14 -0.16 -0.04 3.26 3.27 2didA2 HIS 42 HB3 0.07 -0.16 -0.05 -0.04 3.20 3.01 2didA2 HIS 42 HD2 -0.01 0.27 -0.21 -0.04 6.97 6.97 2didA2 HIS 42 HE1 -0.25 -0.00 -0.08 -0.04 7.75 7.37 2didA2 THR 43 H 0.07 0.02 0.12 -0.55 8.28 7.94 2didA2 THR 43 HA 0.01 0.27 0.87 -0.75 4.39 4.79 2didA2 THR 43 HB -0.02 -0.18 0.28 -0.04 4.32 4.36 2didA2 THR 43 HG23 -0.19 0.05 -0.03 -0.04 1.22 1.01 2didA2 VAL 44 H 0.04 0.33 0.10 -0.55 8.24 8.16 2didA2 VAL 44 HA 0.10 0.16 0.84 -0.75 4.13 4.46 2didA2 VAL 44 HB 0.04 0.08 0.03 -0.04 2.12 2.22 2didA2 VAL 44 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.74 2didA2 VAL 44 HG23 0.06 -0.00 -0.15 -0.04 0.95 0.82 2didA2 VAL 45 H 0.17 0.45 0.34 -0.55 8.24 8.65 2didA2 VAL 45 HA 0.05 0.23 0.87 -0.75 4.13 4.53 2didA2 VAL 45 HB 0.11 0.10 0.01 -0.04 2.12 2.29 2didA2 VAL 45 HG13 0.01 0.05 -0.30 -0.04 0.97 0.69 2didA2 VAL 45 HG23 0.41 0.01 -0.10 -0.04 0.95 1.22 2didA2 PRO 46 HA 0.04 0.09 0.56 -0.51 4.44 4.62 2didA2 PRO 46 HB2 0.02 0.08 -0.08 -0.04 2.28 2.26 2didA2 PRO 46 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2didA2 PRO 46 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 2didA2 PRO 46 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 2didA2 PRO 46 HD2 0.04 0.14 0.21 -0.04 3.68 4.02 2didA2 PRO 46 HD3 0.03 0.15 0.16 -0.04 3.65 3.94 2didA2 LEU 47 H 0.05 0.30 -0.01 -0.55 8.37 8.17 2didA2 LEU 47 HA 0.03 0.17 0.47 -0.75 4.35 4.26 2didA2 LEU 47 HB2 0.05 -0.15 -0.25 -0.04 1.64 1.26 2didA2 LEU 47 HB3 0.03 0.03 -0.13 -0.04 1.64 1.52 2didA2 LEU 47 HG 0.15 -0.02 -0.35 -0.04 1.64 1.37 2didA2 LEU 47 HD13 0.12 -0.00 -0.16 -0.04 0.93 0.85 2didA2 LEU 47 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 2didA2 SER 48 H 0.02 0.09 0.04 -0.55 8.46 8.06 2didA2 SER 48 HA 0.01 0.04 0.48 -0.75 4.49 4.26 2didA2 SER 48 HB2 0.01 -0.04 0.19 -0.04 3.95 4.07 2didA2 SER 48 HB3 0.01 0.01 0.21 -0.04 3.93 4.12 2didA2 GLY 49 H 0.00 0.24 0.25 -0.55 8.43 8.39 2didA2 GLY 49 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 2didA2 GLY 49 HA3 0.01 0.15 0.84 -0.51 4.01 4.49 2didA2 PRO 50 HA -0.00 0.16 0.40 -0.51 4.44 4.49 2didA2 PRO 50 HB2 -0.00 0.03 0.06 -0.04 2.28 2.33 2didA2 PRO 50 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 2didA2 PRO 50 HG2 0.00 -0.19 0.04 -0.04 2.03 1.85 2didA2 PRO 50 HG3 -0.00 0.09 0.08 -0.04 2.03 2.15 2didA2 PRO 50 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 2didA2 PRO 50 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 2didA2 SER 51 H 0.00 0.01 -0.86 -0.55 8.46 7.06 2didA2 SER 51 HA 0.01 -0.01 0.18 -0.75 4.49 3.90 2didA2 SER 51 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 2didA2 SER 51 HB3 0.02 0.18 -0.06 -0.04 3.93 4.03 2didA2 SER 52 H 0.00 -0.18 -0.37 -0.55 8.46 7.37 2didA2 SER 52 HA 0.00 0.28 0.92 -0.75 4.49 4.93 2didA2 SER 52 HB2 0.00 0.19 -0.11 -0.04 3.95 3.98 2didA2 SER 52 HB3 0.00 -0.15 -0.02 -0.04 3.93 3.72 2didA2 GLY 53 H 0.00 -0.06 -0.02 -0.55 8.43 7.81 2didA2 GLY 53 HA2 0.00 0.03 0.15 -0.51 4.01 3.69 2didA2 GLY 53 HA3 0.00 0.27 0.54 -0.51 4.01 4.31