============================================================================= 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 4.161 2.492 2.574 -99.200 -91.000 HIS 15 0.900 -0.885 -3.937 6.524 -99.200 -91.000 PHE 21 1.000 6.671 -2.811 -12.336 -99.200 -91.000 TYR 23 0.840 10.027 1.371 -17.033 -99.200 -91.000 HIS 37 0.900 12.381 6.168 3.284 -99.200 -91.000 HIS 39 0.900 10.106 2.032 -4.134 -99.200 -91.000 HIS 42 0.900 13.692 4.234 -7.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA13 GLY 1 HA2 0.00 -0.09 0.22 -0.51 4.01 3.63 2didA13 GLY 1 HA3 0.00 -0.02 0.16 -0.51 4.01 3.64 2didA13 SER 2 H -0.00 0.05 0.09 -0.55 8.46 8.05 2didA13 SER 2 HA -0.00 0.09 0.49 -0.75 4.49 4.31 2didA13 SER 2 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.99 2didA13 SER 2 HB3 -0.00 0.00 0.12 -0.04 3.93 4.01 2didA13 SER 3 H -0.00 0.26 0.24 -0.55 8.46 8.42 2didA13 SER 3 HA -0.00 0.05 0.43 -0.75 4.49 4.22 2didA13 SER 3 HB2 -0.00 -0.15 0.09 -0.04 3.95 3.85 2didA13 SER 3 HB3 -0.00 0.23 -0.17 -0.04 3.93 3.95 2didA13 GLY 4 H -0.00 0.08 0.10 -0.55 8.43 8.06 2didA13 GLY 4 HA2 -0.00 0.06 0.28 -0.51 4.01 3.84 2didA13 GLY 4 HA3 -0.00 0.15 0.59 -0.51 4.01 4.24 2didA13 SER 5 H -0.00 0.15 0.07 -0.55 8.46 8.12 2didA13 SER 5 HA -0.00 0.19 0.96 -0.75 4.49 4.89 2didA13 SER 5 HB2 -0.00 0.04 0.05 -0.04 3.95 3.99 2didA13 SER 5 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.88 2didA13 SER 6 H -0.01 0.22 -0.07 -0.55 8.46 8.06 2didA13 SER 6 HA -0.01 0.11 0.37 -0.75 4.49 4.21 2didA13 SER 6 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 2didA13 SER 6 HB3 -0.01 -0.07 -0.08 -0.04 3.93 3.73 2didA13 GLY 7 H -0.01 0.06 -0.17 -0.55 8.43 7.76 2didA13 GLY 7 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 2didA13 GLY 7 HA3 -0.00 0.23 0.55 -0.51 4.01 4.28 2didA13 GLU 8 H -0.01 0.35 -0.80 -0.55 8.60 7.60 2didA13 GLU 8 HA -0.00 0.11 0.79 -0.75 4.29 4.44 2didA13 GLU 8 HB2 -0.00 0.02 0.05 -0.04 2.09 2.12 2didA13 GLU 8 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.95 2didA13 GLU 8 HG2 0.00 -0.02 -0.06 -0.04 2.34 2.23 2didA13 GLU 8 HG3 -0.00 0.16 -0.14 -0.04 2.34 2.32 2didA13 SER 9 H -0.01 0.15 0.03 -0.55 8.46 8.08 2didA13 SER 9 HA -0.02 0.07 0.38 -0.75 4.49 4.17 2didA13 SER 9 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 2didA13 SER 9 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 2didA13 LEU 10 H -0.05 0.23 0.13 -0.55 8.37 8.13 2didA13 LEU 10 HA -0.01 0.27 0.48 -0.75 4.35 4.34 2didA13 LEU 10 HB2 -0.15 0.03 -0.11 -0.04 1.64 1.36 2didA13 LEU 10 HB3 -0.03 -0.13 -0.41 -0.04 1.64 1.02 2didA13 LEU 10 HG -0.03 0.12 -0.87 -0.04 1.64 0.82 2didA13 LEU 10 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.75 2didA13 LEU 10 HD23 0.01 0.02 -0.34 -0.04 0.89 0.54 2didA13 CYS 11 H 0.03 0.38 0.17 -0.55 8.50 8.53 2didA13 CYS 11 HA -0.01 0.22 0.43 -0.75 4.58 4.47 2didA13 CYS 11 HB2 0.09 0.11 0.18 -0.04 2.97 3.31 2didA13 CYS 11 HB3 0.10 -0.38 0.23 -0.04 2.97 2.87 2didA13 PRO 12 HA -0.03 0.18 0.43 -0.51 4.44 4.51 2didA13 PRO 12 HB2 0.01 0.06 0.10 -0.04 2.28 2.40 2didA13 PRO 12 HB3 -0.02 0.08 0.16 -0.04 2.02 2.20 2didA13 PRO 12 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 2didA13 PRO 12 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 2didA13 PRO 12 HD2 -0.03 -0.02 0.25 -0.04 3.68 3.85 2didA13 PRO 12 HD3 -0.02 0.24 0.23 -0.04 3.65 4.06 2didA13 GLN 13 H -0.02 -0.29 -0.63 -0.55 8.47 6.99 2didA13 GLN 13 HA 0.00 0.31 0.89 -0.75 4.36 4.80 2didA13 GLN 13 HB2 -0.11 0.07 -0.11 -0.04 2.15 1.97 2didA13 GLN 13 HB3 -0.41 -0.13 0.01 -0.04 2.02 1.44 2didA13 GLN 13 HG2 -0.20 -0.04 -0.07 -0.04 2.40 2.05 2didA13 GLN 13 HG3 -0.14 0.03 -0.19 -0.04 2.39 2.05 2didA13 GLN 13 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2didA13 GLN 13 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 2didA13 HIS 14 H -0.07 -0.20 0.01 -0.55 8.41 7.61 2didA13 HIS 14 HA 0.04 0.30 0.75 -0.75 4.63 4.98 2didA13 HIS 14 HB2 0.04 -0.17 0.06 -0.04 3.26 3.16 2didA13 HIS 14 HB3 0.04 0.07 0.05 -0.04 3.20 3.31 2didA13 HIS 14 HD2 0.03 0.17 -0.16 -0.04 6.97 6.96 2didA13 HIS 14 HE1 0.02 0.01 -0.14 -0.04 7.75 7.60 2didA13 HIS 15 H 0.23 0.11 -0.02 -0.55 8.41 8.18 2didA13 HIS 15 HA 0.03 0.16 0.18 -0.75 4.63 4.24 2didA13 HIS 15 HB2 0.04 0.13 -0.37 -0.04 3.26 3.02 2didA13 HIS 15 HB3 0.02 -0.02 0.17 -0.04 3.20 3.33 2didA13 HIS 15 HD2 0.00 -0.13 -0.39 -0.04 6.97 6.41 2didA13 HIS 15 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.65 2didA13 GLU 16 H 0.12 -0.16 -0.09 -0.55 8.60 7.91 2didA13 GLU 16 HA 0.06 0.33 0.94 -0.75 4.29 4.87 2didA13 GLU 16 HB2 0.08 -0.24 -0.00 -0.04 2.09 1.90 2didA13 GLU 16 HB3 0.04 0.03 0.06 -0.04 1.99 2.08 2didA13 GLU 16 HG2 0.10 0.34 -0.36 -0.04 2.34 2.38 2didA13 GLU 16 HG3 0.03 -0.11 -0.03 -0.04 2.34 2.19 2didA13 ALA 17 H 0.03 0.18 0.15 -0.55 8.40 8.21 2didA13 ALA 17 HA 0.01 0.35 0.42 -0.75 4.34 4.36 2didA13 ALA 17 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 2didA13 LEU 18 H 0.01 0.39 0.03 -0.55 8.37 8.25 2didA13 LEU 18 HA 0.02 -0.01 0.57 -0.75 4.35 4.17 2didA13 LEU 18 HB2 0.01 -0.02 0.07 -0.04 1.64 1.67 2didA13 LEU 18 HB3 0.02 0.09 -0.04 -0.04 1.64 1.68 2didA13 LEU 18 HG 0.01 -0.01 -0.27 -0.04 1.64 1.33 2didA13 LEU 18 HD13 -0.00 0.00 -0.20 -0.04 0.93 0.69 2didA13 LEU 18 HD23 0.02 -0.00 -0.33 -0.04 0.89 0.53 2didA13 SER 19 H 0.02 0.27 0.13 -0.55 8.46 8.33 2didA13 SER 19 HA 0.02 0.23 0.84 -0.75 4.49 4.83 2didA13 SER 19 HB2 0.02 -0.03 0.05 -0.04 3.95 3.94 2didA13 SER 19 HB3 0.02 0.06 0.21 -0.04 3.93 4.17 2didA13 LEU 20 H 0.04 0.32 -0.15 -0.55 8.37 8.04 2didA13 LEU 20 HA 0.07 0.13 0.75 -0.75 4.35 4.55 2didA13 LEU 20 HB2 0.01 0.03 -0.36 -0.04 1.64 1.28 2didA13 LEU 20 HB3 0.03 -0.05 -0.13 -0.04 1.64 1.45 2didA13 LEU 20 HG 0.02 -0.06 -0.70 -0.04 1.64 0.86 2didA13 LEU 20 HD13 0.00 -0.04 -0.41 -0.04 0.93 0.44 2didA13 LEU 20 HD23 0.03 0.03 -0.13 -0.04 0.89 0.78 2didA13 PHE 21 H 0.14 0.51 0.15 -0.55 8.34 8.59 2didA13 PHE 21 HA -0.01 -0.05 0.86 -0.75 4.62 4.67 2didA13 PHE 21 HB2 0.01 0.03 -0.11 -0.04 3.15 3.03 2didA13 PHE 21 HB3 0.03 0.05 -0.07 -0.04 3.06 3.03 2didA13 PHE 21 HD2 0.05 -0.12 -0.32 -0.04 7.28 6.85 2didA13 PHE 21 HE2 -0.01 0.05 -0.28 -0.04 7.38 7.10 2didA13 PHE 21 HZ -0.07 -0.00 -0.03 -0.04 7.32 7.17 2didA13 CYS 22 H -0.44 0.63 0.29 -0.55 8.50 8.44 2didA13 CYS 22 HA -0.13 0.04 0.50 -0.75 4.58 4.24 2didA13 CYS 22 HB2 -0.16 0.09 0.09 -0.04 2.97 2.95 2didA13 CYS 22 HB3 -0.29 -0.21 0.06 -0.04 2.97 2.50 2didA13 TYR 23 H -0.00 0.35 0.32 -0.55 8.29 8.41 2didA13 TYR 23 HA -0.02 0.22 0.83 -0.75 4.56 4.83 2didA13 TYR 23 HB2 0.01 0.11 0.18 -0.04 3.06 3.32 2didA13 TYR 23 HB3 -0.03 -0.04 0.15 -0.04 2.98 3.02 2didA13 TYR 23 HD2 0.10 -0.00 -0.05 -0.04 7.15 7.16 2didA13 TYR 23 HE2 0.05 -0.00 -0.01 -0.04 6.85 6.85 2didA13 GLU 24 H -0.08 0.01 0.19 -0.55 8.60 8.17 2didA13 GLU 24 HA -0.10 0.21 0.56 -0.75 4.29 4.21 2didA13 GLU 24 HB2 -0.19 -0.05 0.18 -0.04 2.09 1.98 2didA13 GLU 24 HB3 -0.58 -0.02 0.04 -0.04 1.99 1.39 2didA13 GLU 24 HG2 -0.15 0.04 0.03 -0.04 2.34 2.22 2didA13 GLU 24 HG3 -0.08 0.03 0.08 -0.04 2.34 2.33 2didA13 ASP 25 H -0.21 -0.12 -0.17 -0.55 8.40 7.36 2didA13 ASP 25 HA -0.09 0.24 0.62 -0.75 4.63 4.65 2didA13 ASP 25 HB2 -0.04 -0.11 -0.06 -0.04 2.71 2.46 2didA13 ASP 25 HB3 0.02 0.07 -0.01 -0.04 2.70 2.74 2didA13 GLN 26 H -0.31 -0.10 -0.63 -0.55 8.47 6.88 2didA13 GLN 26 HA -0.28 0.19 0.23 -0.75 4.36 3.75 2didA13 GLN 26 HB2 -0.02 0.23 -0.10 -0.04 2.15 2.22 2didA13 GLN 26 HB3 0.11 -0.06 0.17 -0.04 2.02 2.21 2didA13 GLN 26 HG2 -0.13 0.05 -0.41 -0.04 2.40 1.87 2didA13 GLN 26 HG3 -0.05 -0.03 -0.12 -0.04 2.39 2.15 2didA13 GLN 26 HE21 -0.08 -0.04 0.01 -0.04 6.97 6.82 2didA13 GLN 26 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.58 2didA13 GLU 27 H -0.48 -0.05 -0.20 -0.55 8.60 7.33 2didA13 GLU 27 HA 0.09 0.24 0.87 -0.75 4.29 4.73 2didA13 GLU 27 HB2 -0.04 -0.12 -0.14 -0.04 2.09 1.75 2didA13 GLU 27 HB3 0.01 0.02 -0.00 -0.04 1.99 1.98 2didA13 GLU 27 HG2 0.02 0.04 -0.12 -0.04 2.34 2.23 2didA13 GLU 27 HG3 -0.03 0.23 -0.72 -0.04 2.34 1.77 2didA13 ALA 28 H 0.12 0.18 0.13 -0.55 8.40 8.29 2didA13 ALA 28 HA 0.20 0.10 0.79 -0.75 4.34 4.67 2didA13 ALA 28 HB3 0.11 0.01 0.11 -0.04 1.41 1.61 2didA13 VAL 29 H 0.00 0.31 0.04 -0.55 8.24 8.04 2didA13 VAL 29 HA -0.06 0.17 0.86 -0.75 4.13 4.34 2didA13 VAL 29 HB -0.20 -0.12 0.06 -0.04 2.12 1.82 2didA13 VAL 29 HG13 -0.51 0.04 -0.22 -0.04 0.97 0.24 2didA13 VAL 29 HG23 -0.12 -0.01 -0.26 -0.04 0.95 0.52 2didA13 CYS 30 H 0.00 0.05 0.10 -0.55 8.50 8.10 2didA13 CYS 30 HA 0.02 0.25 0.88 -0.75 4.58 4.97 2didA13 CYS 30 HB2 0.05 0.18 -0.09 -0.04 2.97 3.07 2didA13 CYS 30 HB3 0.06 0.01 -0.02 -0.04 2.97 2.98 2didA13 LEU 31 H 0.02 0.30 0.10 -0.55 8.37 8.24 2didA13 LEU 31 HA -0.01 0.14 0.35 -0.75 4.35 4.08 2didA13 LEU 31 HB2 0.00 0.09 0.12 -0.04 1.64 1.80 2didA13 LEU 31 HB3 -0.01 -0.08 0.13 -0.04 1.64 1.64 2didA13 LEU 31 HG -0.01 0.02 -0.03 -0.04 1.64 1.58 2didA13 LEU 31 HD13 -0.00 0.02 -0.00 -0.04 0.93 0.91 2didA13 LEU 31 HD23 -0.03 0.02 -0.26 -0.04 0.89 0.58 2didA13 ILE 32 H -0.04 0.06 -0.11 -0.55 8.25 7.61 2didA13 ILE 32 HA -0.14 0.15 0.26 -0.75 4.18 3.69 2didA13 ILE 32 HB -0.55 -0.16 -0.00 -0.04 1.89 1.13 2didA13 ILE 32 HG12 -0.07 -0.10 0.04 -0.04 1.49 1.31 2didA13 ILE 32 HG13 -0.15 0.10 0.00 -0.04 1.21 1.12 2didA13 ILE 32 HG23 -0.84 0.03 -0.14 -0.04 0.93 -0.06 2didA13 ILE 32 HD13 -0.09 0.03 -0.02 -0.04 0.88 0.76 2didA13 CYS 33 H 0.01 -0.07 -0.44 -0.55 8.50 7.45 2didA13 CYS 33 HA 0.13 -0.02 0.25 -0.75 4.58 4.19 2didA13 CYS 33 HB2 -0.04 0.13 0.08 -0.04 2.97 3.10 2didA13 CYS 33 HB3 -0.20 0.06 -0.07 -0.04 2.97 2.72 2didA13 ALA 34 H -0.03 0.34 -0.29 -0.55 8.40 7.88 2didA13 ALA 34 HA 0.01 -0.01 0.33 -0.75 4.34 3.91 2didA13 ALA 34 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 2didA13 ILE 35 H -0.02 0.24 -0.21 -0.55 8.25 7.72 2didA13 ILE 35 HA 0.01 0.19 0.66 -0.75 4.18 4.28 2didA13 ILE 35 HB -0.00 -0.03 0.17 -0.04 1.89 1.99 2didA13 ILE 35 HG12 -0.04 0.05 -0.10 -0.04 1.49 1.36 2didA13 ILE 35 HG13 -0.02 -0.06 0.02 -0.04 1.21 1.11 2didA13 ILE 35 HG23 -0.00 -0.02 -0.02 -0.04 0.93 0.84 2didA13 ILE 35 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 2didA13 SER 36 H 0.02 0.68 -0.80 -0.55 8.46 7.80 2didA13 SER 36 HA 0.03 0.12 0.81 -0.75 4.49 4.69 2didA13 SER 36 HB2 0.00 0.17 -0.08 -0.04 3.95 4.00 2didA13 SER 36 HB3 0.06 -0.15 0.04 -0.04 3.93 3.83 2didA13 HIS 37 H 0.16 0.16 0.11 -0.55 8.41 8.29 2didA13 HIS 37 HA -0.02 0.10 0.32 -0.75 4.63 4.28 2didA13 HIS 37 HB2 -0.01 0.05 0.07 -0.04 3.26 3.33 2didA13 HIS 37 HB3 0.00 0.02 0.14 -0.04 3.20 3.32 2didA13 HIS 37 HD2 -0.03 0.04 -0.22 -0.04 6.97 6.71 2didA13 HIS 37 HE1 0.03 0.02 -0.02 -0.04 7.75 7.73 2didA13 THR 38 H -0.80 0.00 -0.30 -0.55 8.28 6.63 2didA13 THR 38 HA -0.49 0.09 0.36 -0.75 4.39 3.59 2didA13 THR 38 HB -0.05 -0.09 0.05 -0.04 4.32 4.18 2didA13 THR 38 HG23 -0.37 0.01 -0.10 -0.04 1.22 0.72 2didA13 HIS 39 H 0.02 0.08 -0.18 -0.55 8.41 7.79 2didA13 HIS 39 HA -0.33 0.10 0.67 -0.75 4.63 4.32 2didA13 HIS 39 HB2 -0.02 0.20 -0.04 -0.04 3.26 3.36 2didA13 HIS 39 HB3 0.05 -0.08 0.05 -0.04 3.20 3.18 2didA13 HIS 39 HD2 -0.05 -0.04 -0.07 -0.04 6.97 6.77 2didA13 HIS 39 HE1 0.01 0.00 -0.11 -0.04 7.75 7.62 2didA13 ARG 40 H -0.15 0.27 -0.73 -0.55 8.46 7.29 2didA13 ARG 40 HA 0.00 0.20 0.54 -0.75 4.34 4.33 2didA13 ARG 40 HB2 -0.01 0.03 -0.06 -0.04 1.90 1.81 2didA13 ARG 40 HB3 -0.04 -0.08 0.11 -0.04 1.80 1.75 2didA13 ARG 40 HG2 0.01 -0.06 -0.08 -0.04 1.67 1.50 2didA13 ARG 40 HG3 0.00 -0.00 -0.16 -0.04 1.67 1.47 2didA13 ARG 40 HD2 0.01 0.07 -0.27 -0.04 3.22 2.99 2didA13 ARG 40 HD3 0.02 -0.08 -0.22 -0.04 3.22 2.90 2didA13 ALA 41 H -0.11 0.16 -0.02 -0.55 8.40 7.88 2didA13 ALA 41 HA 0.02 0.19 0.66 -0.75 4.34 4.46 2didA13 ALA 41 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.50 2didA13 HIS 42 H 0.09 0.47 -0.84 -0.55 8.41 7.58 2didA13 HIS 42 HA 0.02 0.18 0.88 -0.75 4.63 4.95 2didA13 HIS 42 HB2 0.07 0.12 -0.13 -0.04 3.26 3.28 2didA13 HIS 42 HB3 0.07 -0.17 -0.06 -0.04 3.20 3.00 2didA13 HIS 42 HD2 -0.01 0.30 -0.08 -0.04 6.97 7.14 2didA13 HIS 42 HE1 -0.16 0.01 -0.08 -0.04 7.75 7.48 2didA13 THR 43 H 0.05 0.05 0.12 -0.55 8.28 7.94 2didA13 THR 43 HA 0.04 0.29 0.94 -0.75 4.39 4.90 2didA13 THR 43 HB 0.04 -0.11 0.22 -0.04 4.32 4.43 2didA13 THR 43 HG23 -0.05 0.04 -0.11 -0.04 1.22 1.06 2didA13 VAL 44 H 0.05 0.34 0.08 -0.55 8.24 8.16 2didA13 VAL 44 HA 0.03 0.01 0.83 -0.75 4.13 4.25 2didA13 VAL 44 HB 0.03 0.08 0.02 -0.04 2.12 2.20 2didA13 VAL 44 HG13 0.01 0.03 -0.31 -0.04 0.97 0.67 2didA13 VAL 44 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.77 2didA13 VAL 45 H 0.13 0.73 0.29 -0.55 8.24 8.84 2didA13 VAL 45 HA 0.05 0.17 0.93 -0.75 4.13 4.53 2didA13 VAL 45 HB 0.08 0.05 0.03 -0.04 2.12 2.23 2didA13 VAL 45 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 2didA13 VAL 45 HG23 0.35 0.04 -0.03 -0.04 0.95 1.27 2didA13 PRO 46 HA 0.05 0.09 0.52 -0.51 4.44 4.59 2didA13 PRO 46 HB2 0.02 0.13 -0.16 -0.04 2.28 2.23 2didA13 PRO 46 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2didA13 PRO 46 HG2 0.02 0.08 -0.05 -0.04 2.03 2.04 2didA13 PRO 46 HG3 0.01 -0.07 0.10 -0.04 2.03 2.03 2didA13 PRO 46 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 2didA13 PRO 46 HD3 0.02 0.16 0.22 -0.04 3.65 4.01 2didA13 LEU 47 H 0.05 0.32 0.03 -0.55 8.37 8.22 2didA13 LEU 47 HA 0.02 0.14 0.69 -0.75 4.35 4.45 2didA13 LEU 47 HB2 0.04 -0.03 -0.21 -0.04 1.64 1.40 2didA13 LEU 47 HB3 0.01 -0.00 -0.07 -0.04 1.64 1.53 2didA13 LEU 47 HG 0.12 0.03 -0.32 -0.04 1.64 1.43 2didA13 LEU 47 HD13 0.08 0.05 -0.22 -0.04 0.93 0.80 2didA13 LEU 47 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 2didA13 SER 48 H -0.01 0.12 0.11 -0.55 8.46 8.14 2didA13 SER 48 HA -0.01 -0.01 0.32 -0.75 4.49 4.04 2didA13 SER 48 HB2 -0.00 -0.07 -0.13 -0.04 3.95 3.71 2didA13 SER 48 HB3 0.00 0.17 0.15 -0.04 3.93 4.21 2didA13 GLY 49 H 0.00 0.15 -0.18 -0.55 8.43 7.85 2didA13 GLY 49 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 2didA13 GLY 49 HA3 0.00 0.11 0.19 -0.51 4.01 3.81 2didA13 PRO 50 HA 0.00 0.01 0.45 -0.51 4.44 4.39 2didA13 PRO 50 HB2 -0.00 0.09 -0.06 -0.04 2.28 2.26 2didA13 PRO 50 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2didA13 PRO 50 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 2didA13 PRO 50 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2didA13 PRO 50 HD2 0.00 0.13 0.18 -0.04 3.68 3.94 2didA13 PRO 50 HD3 0.00 0.11 0.13 -0.04 3.65 3.85 2didA13 SER 51 H 0.00 0.11 0.19 -0.55 8.46 8.21 2didA13 SER 51 HA 0.01 0.01 0.45 -0.75 4.49 4.20 2didA13 SER 51 HB2 -0.01 -0.00 0.15 -0.04 3.95 4.05 2didA13 SER 51 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.81 2didA13 SER 52 H 0.00 0.07 0.22 -0.55 8.46 8.20 2didA13 SER 52 HA -0.01 0.21 0.79 -0.75 4.49 4.72 2didA13 SER 52 HB2 -0.00 0.10 0.07 -0.04 3.95 4.08 2didA13 SER 52 HB3 -0.00 -0.11 0.16 -0.04 3.93 3.95 2didA13 GLY 53 H -0.00 0.06 0.08 -0.55 8.43 8.02 2didA13 GLY 53 HA2 -0.01 0.10 0.21 -0.51 4.01 3.80 2didA13 GLY 53 HA3 -0.01 0.06 0.21 -0.51 4.01 3.76