============================================================================= 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 4.211 2.279 2.943 -99.200 -91.000 HIS 15 0.900 0.978 -4.634 5.755 -99.200 -91.000 PHE 21 1.000 6.524 -2.959 -11.874 -99.200 -91.000 TYR 23 0.840 8.348 -0.816 -16.058 -99.200 -91.000 HIS 37 0.900 13.576 11.941 -0.745 -99.200 -91.000 HIS 39 0.900 10.042 2.237 -4.134 -99.200 -91.000 HIS 42 0.900 13.816 4.168 -7.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA14 GLY 1 HA2 0.00 -0.10 0.20 -0.51 4.01 3.60 2didA14 GLY 1 HA3 0.00 -0.02 0.12 -0.51 4.01 3.61 2didA14 SER 2 H 0.00 0.07 0.07 -0.55 8.46 8.06 2didA14 SER 2 HA 0.00 0.10 0.55 -0.75 4.49 4.39 2didA14 SER 2 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 2didA14 SER 2 HB3 0.00 -0.04 -0.05 -0.04 3.93 3.80 2didA14 SER 3 H 0.00 0.29 0.14 -0.55 8.46 8.34 2didA14 SER 3 HA 0.00 -0.03 0.58 -0.75 4.49 4.29 2didA14 SER 3 HB2 0.00 -0.05 0.01 -0.04 3.95 3.88 2didA14 SER 3 HB3 0.00 0.11 -0.33 -0.04 3.93 3.67 2didA14 GLY 4 H 0.00 0.03 0.12 -0.55 8.43 8.04 2didA14 GLY 4 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 2didA14 GLY 4 HA3 -0.00 0.26 0.90 -0.51 4.01 4.66 2didA14 SER 5 H 0.00 -0.11 0.14 -0.55 8.46 7.95 2didA14 SER 5 HA -0.00 0.28 0.88 -0.75 4.49 4.89 2didA14 SER 5 HB2 -0.00 -0.06 0.03 -0.04 3.95 3.88 2didA14 SER 5 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 2didA14 SER 6 H 0.00 -0.07 0.14 -0.55 8.46 7.98 2didA14 SER 6 HA -0.00 0.06 0.40 -0.75 4.49 4.20 2didA14 SER 6 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2didA14 SER 6 HB3 0.00 -0.01 0.16 -0.04 3.93 4.04 2didA14 GLY 7 H -0.00 0.17 0.22 -0.55 8.43 8.28 2didA14 GLY 7 HA2 -0.00 0.11 0.65 -0.51 4.01 4.25 2didA14 GLY 7 HA3 -0.00 0.05 0.37 -0.51 4.01 3.91 2didA14 GLU 8 H -0.00 0.31 -0.00 -0.55 8.60 8.36 2didA14 GLU 8 HA 0.00 0.19 0.95 -0.75 4.29 4.67 2didA14 GLU 8 HB2 0.01 -0.03 -0.12 -0.04 2.09 1.90 2didA14 GLU 8 HB3 0.01 0.00 0.12 -0.04 1.99 2.08 2didA14 GLU 8 HG2 0.01 -0.05 0.00 -0.04 2.34 2.27 2didA14 GLU 8 HG3 0.01 0.07 -0.07 -0.04 2.34 2.31 2didA14 SER 9 H -0.00 0.19 -0.03 -0.55 8.46 8.07 2didA14 SER 9 HA -0.01 0.04 0.32 -0.75 4.49 4.09 2didA14 SER 9 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 2didA14 SER 9 HB3 -0.00 0.01 0.05 -0.04 3.93 3.94 2didA14 LEU 10 H -0.02 0.22 0.15 -0.55 8.37 8.18 2didA14 LEU 10 HA 0.02 0.23 0.50 -0.75 4.35 4.34 2didA14 LEU 10 HB2 -0.05 0.02 -0.10 -0.04 1.64 1.46 2didA14 LEU 10 HB3 0.03 -0.16 -0.34 -0.04 1.64 1.13 2didA14 LEU 10 HG 0.00 0.24 -0.53 -0.04 1.64 1.31 2didA14 LEU 10 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 2didA14 LEU 10 HD23 0.03 0.01 -0.29 -0.04 0.89 0.60 2didA14 CYS 11 H 0.05 0.24 0.12 -0.55 8.50 8.37 2didA14 CYS 11 HA 0.02 0.25 0.43 -0.75 4.58 4.53 2didA14 CYS 11 HB2 0.13 0.12 0.17 -0.04 2.97 3.35 2didA14 CYS 11 HB3 0.17 -0.42 0.22 -0.04 2.97 2.90 2didA14 PRO 12 HA -0.19 0.17 0.41 -0.51 4.44 4.32 2didA14 PRO 12 HB2 -0.03 0.06 0.12 -0.04 2.28 2.38 2didA14 PRO 12 HB3 -0.06 0.07 0.16 -0.04 2.02 2.16 2didA14 PRO 12 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 2didA14 PRO 12 HG3 -0.02 0.10 0.11 -0.04 2.03 2.18 2didA14 PRO 12 HD2 0.00 -0.00 0.26 -0.04 3.68 3.90 2didA14 PRO 12 HD3 -0.02 0.25 0.25 -0.04 3.65 4.09 2didA14 GLN 13 H 0.01 -0.30 -0.73 -0.55 8.47 6.90 2didA14 GLN 13 HA 0.04 0.30 0.87 -0.75 4.36 4.82 2didA14 GLN 13 HB2 -0.31 0.05 -0.04 -0.04 2.15 1.81 2didA14 GLN 13 HB3 -0.10 0.10 -0.09 -0.04 2.02 1.89 2didA14 GLN 13 HG2 -0.11 -0.20 0.05 -0.04 2.40 2.10 2didA14 GLN 13 HG3 -0.90 -0.01 -0.04 -0.04 2.39 1.40 2didA14 GLN 13 HE21 -0.17 0.03 -0.06 -0.04 6.97 6.73 2didA14 GLN 13 HE22 0.00 0.04 -0.04 -0.04 7.69 7.65 2didA14 HIS 14 H 0.02 -0.15 0.05 -0.55 8.41 7.78 2didA14 HIS 14 HA 0.06 0.30 0.75 -0.75 4.63 4.98 2didA14 HIS 14 HB2 0.06 -0.16 0.08 -0.04 3.26 3.20 2didA14 HIS 14 HB3 0.05 0.07 0.08 -0.04 3.20 3.35 2didA14 HIS 14 HD2 0.02 0.11 -0.07 -0.04 6.97 6.99 2didA14 HIS 14 HE1 0.05 0.03 -0.08 -0.04 7.75 7.72 2didA14 HIS 15 H 0.27 0.07 -0.04 -0.55 8.41 8.17 2didA14 HIS 15 HA 0.03 0.15 0.22 -0.75 4.63 4.28 2didA14 HIS 15 HB2 0.03 0.14 -0.09 -0.04 3.26 3.30 2didA14 HIS 15 HB3 0.02 -0.02 0.11 -0.04 3.20 3.27 2didA14 HIS 15 HD2 0.01 -0.02 -0.06 -0.04 6.97 6.85 2didA14 HIS 15 HE1 -0.02 0.09 -0.21 -0.04 7.75 7.57 2didA14 GLU 16 H 0.14 -0.16 -0.12 -0.55 8.60 7.91 2didA14 GLU 16 HA 0.07 0.30 0.94 -0.75 4.29 4.85 2didA14 GLU 16 HB2 0.07 -0.22 0.02 -0.04 2.09 1.93 2didA14 GLU 16 HB3 0.04 0.05 0.05 -0.04 1.99 2.08 2didA14 GLU 16 HG2 0.14 0.08 -0.26 -0.04 2.34 2.26 2didA14 GLU 16 HG3 0.03 -0.09 -0.02 -0.04 2.34 2.22 2didA14 ALA 17 H 0.04 0.16 0.15 -0.55 8.40 8.19 2didA14 ALA 17 HA 0.02 0.34 0.40 -0.75 4.34 4.35 2didA14 ALA 17 HB3 0.02 0.00 0.10 -0.04 1.41 1.50 2didA14 LEU 18 H 0.02 0.51 0.07 -0.55 8.37 8.42 2didA14 LEU 18 HA 0.03 -0.00 0.62 -0.75 4.35 4.24 2didA14 LEU 18 HB2 0.02 -0.02 -0.01 -0.04 1.64 1.58 2didA14 LEU 18 HB3 0.03 0.08 -0.07 -0.04 1.64 1.63 2didA14 LEU 18 HG 0.02 -0.02 -0.39 -0.04 1.64 1.22 2didA14 LEU 18 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.64 2didA14 LEU 18 HD23 0.03 0.04 -0.35 -0.04 0.89 0.57 2didA14 SER 19 H 0.03 0.04 0.38 -0.55 8.46 8.36 2didA14 SER 19 HA 0.02 0.22 0.99 -0.75 4.49 4.97 2didA14 SER 19 HB2 0.02 -0.06 0.12 -0.04 3.95 4.00 2didA14 SER 19 HB3 0.02 0.02 0.07 -0.04 3.93 4.01 2didA14 LEU 20 H 0.04 -0.01 0.27 -0.55 8.37 8.12 2didA14 LEU 20 HA 0.08 0.26 0.87 -0.75 4.35 4.80 2didA14 LEU 20 HB2 0.03 -0.06 -0.09 -0.04 1.64 1.48 2didA14 LEU 20 HB3 0.05 0.03 -0.02 -0.04 1.64 1.66 2didA14 LEU 20 HG 0.03 -0.09 -0.13 -0.04 1.64 1.41 2didA14 LEU 20 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 2didA14 LEU 20 HD23 0.04 0.04 -0.22 -0.04 0.89 0.71 2didA14 PHE 21 H 0.16 0.37 0.29 -0.55 8.34 8.61 2didA14 PHE 21 HA -0.05 -0.00 0.99 -0.75 4.62 4.80 2didA14 PHE 21 HB2 -0.05 0.03 -0.14 -0.04 3.15 2.94 2didA14 PHE 21 HB3 -0.02 0.06 0.02 -0.04 3.06 3.07 2didA14 PHE 21 HD2 -0.16 -0.10 -0.35 -0.04 7.28 6.63 2didA14 PHE 21 HE2 -0.85 -0.02 -0.38 -0.04 7.38 6.09 2didA14 PHE 21 HZ -0.32 -0.03 -0.11 -0.04 7.32 6.82 2didA14 CYS 22 H -0.75 0.69 0.30 -0.55 8.50 8.20 2didA14 CYS 22 HA -0.21 0.45 1.01 -0.75 4.58 5.08 2didA14 CYS 22 HB2 -0.31 0.02 -0.08 -0.04 2.97 2.56 2didA14 CYS 22 HB3 -0.43 -0.02 0.02 -0.04 2.97 2.50 2didA14 TYR 23 H 0.03 0.71 0.32 -0.55 8.29 8.80 2didA14 TYR 23 HA -0.09 0.16 0.59 -0.75 4.56 4.46 2didA14 TYR 23 HB2 -0.01 0.02 0.14 -0.04 3.06 3.16 2didA14 TYR 23 HB3 0.01 0.02 -0.00 -0.04 2.98 2.97 2didA14 TYR 23 HD2 0.13 0.02 -0.06 -0.04 7.15 7.20 2didA14 TYR 23 HE2 0.15 0.01 -0.06 -0.04 6.85 6.90 2didA14 GLU 24 H -0.05 0.10 0.06 -0.55 8.60 8.17 2didA14 GLU 24 HA -0.08 0.15 0.48 -0.75 4.29 4.08 2didA14 GLU 24 HB2 -0.34 -0.07 0.13 -0.04 2.09 1.77 2didA14 GLU 24 HB3 -0.57 0.09 -0.01 -0.04 1.99 1.47 2didA14 GLU 24 HG2 -0.14 -0.19 0.15 -0.04 2.34 2.12 2didA14 GLU 24 HG3 -0.49 0.04 0.06 -0.04 2.34 1.91 2didA14 ASP 25 H -0.12 0.01 -0.36 -0.55 8.40 7.39 2didA14 ASP 25 HA -0.01 0.26 0.76 -0.75 4.63 4.88 2didA14 ASP 25 HB2 -0.04 -0.06 -0.03 -0.04 2.71 2.54 2didA14 ASP 25 HB3 0.04 0.04 0.09 -0.04 2.70 2.83 2didA14 GLN 26 H -0.13 0.13 -0.67 -0.55 8.47 7.25 2didA14 GLN 26 HA -0.03 0.06 0.35 -0.75 4.36 3.98 2didA14 GLN 26 HB2 0.01 -0.01 -0.30 -0.04 2.15 1.81 2didA14 GLN 26 HB3 0.06 -0.03 0.22 -0.04 2.02 2.23 2didA14 GLN 26 HG2 0.04 -0.04 0.01 -0.04 2.40 2.37 2didA14 GLN 26 HG3 0.09 -0.03 0.07 -0.04 2.39 2.48 2didA14 GLN 26 HE21 0.12 -0.12 0.07 -0.04 6.97 6.99 2didA14 GLN 26 HE22 0.12 0.05 0.13 -0.04 7.69 7.95 2didA14 GLU 27 H -0.45 0.13 -0.43 -0.55 8.60 7.30 2didA14 GLU 27 HA 0.09 0.17 0.82 -0.75 4.29 4.63 2didA14 GLU 27 HB2 -0.12 -0.07 -0.07 -0.04 2.09 1.79 2didA14 GLU 27 HB3 -0.06 -0.07 0.13 -0.04 1.99 1.95 2didA14 GLU 27 HG2 -0.01 0.29 -0.24 -0.04 2.34 2.34 2didA14 GLU 27 HG3 -0.01 -0.09 0.01 -0.04 2.34 2.21 2didA14 ALA 28 H 0.02 0.17 0.18 -0.55 8.40 8.22 2didA14 ALA 28 HA 0.08 0.11 1.00 -0.75 4.34 4.78 2didA14 ALA 28 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 2didA14 VAL 29 H -0.01 0.57 0.17 -0.55 8.24 8.41 2didA14 VAL 29 HA -0.02 0.14 0.87 -0.75 4.13 4.36 2didA14 VAL 29 HB -0.02 -0.12 0.06 -0.04 2.12 2.00 2didA14 VAL 29 HG13 -0.42 0.03 -0.35 -0.04 0.97 0.19 2didA14 VAL 29 HG23 -0.05 0.01 -0.28 -0.04 0.95 0.58 2didA14 CYS 30 H 0.05 0.06 0.18 -0.55 8.50 8.25 2didA14 CYS 30 HA 0.03 0.29 0.98 -0.75 4.58 5.13 2didA14 CYS 30 HB2 0.03 0.04 0.10 -0.04 2.97 3.10 2didA14 CYS 30 HB3 0.07 0.12 -0.04 -0.04 2.97 3.08 2didA14 LEU 31 H 0.00 0.30 0.16 -0.55 8.37 8.29 2didA14 LEU 31 HA -0.00 0.12 0.38 -0.75 4.35 4.10 2didA14 LEU 31 HB2 -0.01 0.08 0.09 -0.04 1.64 1.77 2didA14 LEU 31 HB3 -0.00 0.06 0.17 -0.04 1.64 1.83 2didA14 LEU 31 HG -0.04 0.02 -0.21 -0.04 1.64 1.37 2didA14 LEU 31 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.88 2didA14 LEU 31 HD23 -0.01 -0.00 0.07 -0.04 0.89 0.91 2didA14 ILE 32 H -0.08 0.00 -0.30 -0.55 8.25 7.32 2didA14 ILE 32 HA -0.11 0.17 0.42 -0.75 4.18 3.91 2didA14 ILE 32 HB -0.55 -0.13 0.05 -0.04 1.89 1.21 2didA14 ILE 32 HG12 -0.12 0.08 -0.01 -0.04 1.49 1.41 2didA14 ILE 32 HG13 -0.11 -0.09 0.02 -0.04 1.21 0.99 2didA14 ILE 32 HG23 -0.54 0.02 -0.11 -0.04 0.93 0.26 2didA14 ILE 32 HD13 -0.13 0.02 0.00 -0.04 0.88 0.73 2didA14 CYS 33 H -0.08 -0.04 -0.16 -0.55 8.50 7.66 2didA14 CYS 33 HA 0.07 0.05 0.33 -0.75 4.58 4.29 2didA14 CYS 33 HB2 0.07 -0.10 0.20 -0.04 2.97 3.10 2didA14 CYS 33 HB3 0.19 0.09 -0.05 -0.04 2.97 3.16 2didA14 ALA 34 H 0.01 0.42 -0.22 -0.55 8.40 8.06 2didA14 ALA 34 HA 0.04 0.18 0.19 -0.75 4.34 3.99 2didA14 ALA 34 HB3 0.01 0.01 0.00 -0.04 1.41 1.40 2didA14 ILE 35 H -0.01 0.32 -0.16 -0.55 8.25 7.85 2didA14 ILE 35 HA 0.01 0.04 0.39 -0.75 4.18 3.87 2didA14 ILE 35 HB -0.00 -0.05 0.07 -0.04 1.89 1.87 2didA14 ILE 35 HG12 -0.03 0.14 0.24 -0.04 1.49 1.79 2didA14 ILE 35 HG13 -0.02 0.09 -0.13 -0.04 1.21 1.10 2didA14 ILE 35 HG23 -0.00 0.02 0.05 -0.04 0.93 0.96 2didA14 ILE 35 HD13 -0.03 -0.05 -0.03 -0.04 0.88 0.74 2didA14 SER 36 H -0.00 0.21 -0.60 -0.55 8.46 7.53 2didA14 SER 36 HA 0.03 0.02 0.45 -0.75 4.49 4.22 2didA14 SER 36 HB2 0.02 0.04 0.22 -0.04 3.95 4.19 2didA14 SER 36 HB3 0.04 -0.12 -0.03 -0.04 3.93 3.78 2didA14 HIS 37 H 0.10 0.13 0.11 -0.55 8.41 8.21 2didA14 HIS 37 HA -0.05 0.13 0.53 -0.75 4.63 4.49 2didA14 HIS 37 HB2 -0.03 0.02 0.16 -0.04 3.26 3.38 2didA14 HIS 37 HB3 -0.04 -0.00 0.22 -0.04 3.20 3.34 2didA14 HIS 37 HD2 -0.02 0.05 0.01 -0.04 6.97 6.97 2didA14 HIS 37 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.70 2didA14 THR 38 H -0.10 0.53 -0.64 -0.55 8.28 7.52 2didA14 THR 38 HA -0.28 0.22 0.89 -0.75 4.39 4.47 2didA14 THR 38 HB -0.14 -0.03 -0.03 -0.04 4.32 4.08 2didA14 THR 38 HG23 -0.34 0.00 -0.04 -0.04 1.22 0.80 2didA14 HIS 39 H -0.08 0.35 0.02 -0.55 8.41 8.15 2didA14 HIS 39 HA -0.30 0.13 0.79 -0.75 4.63 4.49 2didA14 HIS 39 HB2 -0.03 -0.02 -0.16 -0.04 3.26 3.01 2didA14 HIS 39 HB3 -0.02 0.00 0.00 -0.04 3.20 3.14 2didA14 HIS 39 HD2 0.20 -0.05 -0.07 -0.04 6.97 7.01 2didA14 HIS 39 HE1 0.00 0.02 -0.09 -0.04 7.75 7.64 2didA14 ARG 40 H -0.16 0.00 -0.16 -0.55 8.46 7.59 2didA14 ARG 40 HA 0.00 0.25 0.66 -0.75 4.34 4.50 2didA14 ARG 40 HB2 -0.07 0.19 0.15 -0.04 1.90 2.14 2didA14 ARG 40 HB3 -0.08 -0.18 0.09 -0.04 1.80 1.59 2didA14 ARG 40 HG2 0.00 -0.08 -0.07 -0.04 1.67 1.48 2didA14 ARG 40 HG3 0.01 0.27 0.08 -0.04 1.67 1.98 2didA14 ARG 40 HD2 0.04 0.19 -0.07 -0.04 3.22 3.33 2didA14 ARG 40 HD3 0.04 -0.11 -0.04 -0.04 3.22 3.07 2didA14 ALA 41 H -0.11 0.02 0.01 -0.55 8.40 7.77 2didA14 ALA 41 HA 0.01 0.11 0.43 -0.75 4.34 4.14 2didA14 ALA 41 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.39 2didA14 HIS 42 H 0.05 -0.07 -0.28 -0.55 8.41 7.57 2didA14 HIS 42 HA 0.01 -0.00 0.25 -0.75 4.63 4.13 2didA14 HIS 42 HB2 0.08 0.01 -0.15 -0.04 3.26 3.16 2didA14 HIS 42 HB3 0.05 -0.10 -0.03 -0.04 3.20 3.08 2didA14 HIS 42 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.83 2didA14 HIS 42 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.68 2didA14 THR 43 H 0.04 -0.03 0.16 -0.55 8.28 7.90 2didA14 THR 43 HA 0.04 0.21 0.60 -0.75 4.39 4.49 2didA14 THR 43 HB 0.04 0.04 0.02 -0.04 4.32 4.38 2didA14 THR 43 HG23 -0.03 0.03 0.05 -0.04 1.22 1.23 2didA14 VAL 44 H 0.06 0.29 0.27 -0.55 8.24 8.31 2didA14 VAL 44 HA 0.08 0.35 1.08 -0.75 4.13 4.88 2didA14 VAL 44 HB 0.05 0.05 0.06 -0.04 2.12 2.24 2didA14 VAL 44 HG13 0.05 -0.05 -0.13 -0.04 0.97 0.80 2didA14 VAL 44 HG23 0.05 -0.01 -0.37 -0.04 0.95 0.57 2didA14 VAL 45 H 0.18 0.46 0.33 -0.55 8.24 8.67 2didA14 VAL 45 HA 0.10 0.21 0.91 -0.75 4.13 4.59 2didA14 VAL 45 HB 0.14 0.09 0.03 -0.04 2.12 2.34 2didA14 VAL 45 HG13 0.16 0.03 -0.33 -0.04 0.97 0.79 2didA14 VAL 45 HG23 0.41 0.00 -0.12 -0.04 0.95 1.20 2didA14 PRO 46 HA 0.06 -0.01 0.46 -0.51 4.44 4.44 2didA14 PRO 46 HB2 0.03 0.10 -0.15 -0.04 2.28 2.23 2didA14 PRO 46 HB3 0.04 -0.02 0.03 -0.04 2.02 2.02 2didA14 PRO 46 HG2 0.04 0.07 0.10 -0.04 2.03 2.19 2didA14 PRO 46 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 2didA14 PRO 46 HD2 0.06 0.10 0.23 -0.04 3.68 4.04 2didA14 PRO 46 HD3 0.05 0.14 0.16 -0.04 3.65 3.96 2didA14 LEU 47 H 0.05 0.55 0.42 -0.55 8.37 8.84 2didA14 LEU 47 HA 0.02 0.10 0.68 -0.75 4.35 4.39 2didA14 LEU 47 HB2 0.02 0.12 0.20 -0.04 1.64 1.95 2didA14 LEU 47 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 2didA14 LEU 47 HG 0.10 0.01 -0.11 -0.04 1.64 1.60 2didA14 LEU 47 HD13 0.04 -0.02 -0.26 -0.04 0.93 0.64 2didA14 LEU 47 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.64 2didA14 SER 48 H 0.02 0.18 0.21 -0.55 8.46 8.32 2didA14 SER 48 HA 0.01 0.19 0.85 -0.75 4.49 4.79 2didA14 SER 48 HB2 0.00 0.05 -0.07 -0.04 3.95 3.89 2didA14 SER 48 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 2didA14 GLY 49 H 0.01 0.24 0.16 -0.55 8.43 8.29 2didA14 GLY 49 HA2 0.01 -0.04 0.28 -0.51 4.01 3.76 2didA14 GLY 49 HA3 0.01 0.16 0.83 -0.51 4.01 4.51 2didA14 PRO 50 HA 0.01 0.08 0.41 -0.51 4.44 4.43 2didA14 PRO 50 HB2 0.01 0.00 0.03 -0.04 2.28 2.28 2didA14 PRO 50 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2didA14 PRO 50 HG2 0.01 0.04 -0.05 -0.04 2.03 1.99 2didA14 PRO 50 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 2didA14 PRO 50 HD2 0.01 0.14 0.19 -0.04 3.68 3.98 2didA14 PRO 50 HD3 0.01 0.10 0.17 -0.04 3.65 3.89 2didA14 SER 51 H 0.01 0.19 0.13 -0.55 8.46 8.24 2didA14 SER 51 HA 0.01 0.10 0.58 -0.75 4.49 4.42 2didA14 SER 51 HB2 0.01 0.12 -0.31 -0.04 3.95 3.73 2didA14 SER 51 HB3 0.01 -0.03 -0.10 -0.04 3.93 3.77 2didA14 SER 52 H 0.01 0.17 0.09 -0.55 8.46 8.18 2didA14 SER 52 HA 0.01 -0.02 0.45 -0.75 4.49 4.18 2didA14 SER 52 HB2 0.01 0.04 0.16 -0.04 3.95 4.11 2didA14 SER 52 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2didA14 GLY 53 H 0.00 0.11 0.18 -0.55 8.43 8.17 2didA14 GLY 53 HA2 0.00 0.25 0.75 -0.51 4.01 4.50 2didA14 GLY 53 HA3 0.00 0.07 0.17 -0.51 4.01 3.74