============================================================================= 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 2.152 2.952 -99.200 -91.000 HIS 15 0.900 -0.761 -4.410 6.215 -99.200 -91.000 PHE 21 1.000 6.543 -2.975 -12.293 -99.200 -91.000 TYR 23 0.840 8.431 0.287 -16.601 -99.200 -91.000 HIS 37 0.900 12.899 12.520 -0.020 -99.200 -91.000 HIS 39 0.900 9.961 2.762 -4.924 -99.200 -91.000 HIS 42 0.900 13.766 4.246 -8.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA20 GLY 1 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.64 2didA20 GLY 1 HA3 -0.00 -0.07 0.19 -0.51 4.01 3.62 2didA20 SER 2 H -0.00 0.17 0.02 -0.55 8.46 8.10 2didA20 SER 2 HA -0.00 0.12 0.91 -0.75 4.49 4.77 2didA20 SER 2 HB2 -0.00 -0.01 -0.05 -0.04 3.95 3.85 2didA20 SER 2 HB3 -0.00 0.02 0.12 -0.04 3.93 4.03 2didA20 SER 3 H -0.00 0.08 0.05 -0.55 8.46 8.05 2didA20 SER 3 HA -0.00 0.26 0.94 -0.75 4.49 4.93 2didA20 SER 3 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 2didA20 SER 3 HB3 -0.00 0.05 -0.12 -0.04 3.93 3.81 2didA20 GLY 4 H -0.00 0.04 0.10 -0.55 8.43 8.01 2didA20 GLY 4 HA2 -0.00 0.18 0.63 -0.51 4.01 4.31 2didA20 GLY 4 HA3 -0.00 0.01 0.41 -0.51 4.01 3.92 2didA20 SER 5 H -0.00 0.66 -0.16 -0.55 8.46 8.41 2didA20 SER 5 HA -0.00 0.03 0.42 -0.75 4.49 4.18 2didA20 SER 5 HB2 -0.00 -0.06 -0.38 -0.04 3.95 3.47 2didA20 SER 5 HB3 -0.00 -0.03 -0.03 -0.04 3.93 3.83 2didA20 SER 6 H -0.00 0.11 0.09 -0.55 8.46 8.11 2didA20 SER 6 HA -0.01 0.02 0.23 -0.75 4.49 3.98 2didA20 SER 6 HB2 -0.01 -0.07 -0.33 -0.04 3.95 3.50 2didA20 SER 6 HB3 -0.01 0.21 0.28 -0.04 3.93 4.37 2didA20 GLY 7 H -0.00 -0.03 -0.12 -0.55 8.43 7.73 2didA20 GLY 7 HA2 -0.01 0.13 0.28 -0.51 4.01 3.90 2didA20 GLY 7 HA3 -0.00 -0.03 0.29 -0.51 4.01 3.75 2didA20 GLU 8 H -0.00 0.03 -0.01 -0.55 8.60 8.07 2didA20 GLU 8 HA -0.00 0.15 0.73 -0.75 4.29 4.41 2didA20 GLU 8 HB2 0.00 -0.05 0.16 -0.04 2.09 2.15 2didA20 GLU 8 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 2didA20 GLU 8 HG2 0.00 -0.04 -0.07 -0.04 2.34 2.19 2didA20 GLU 8 HG3 0.00 -0.01 0.02 -0.04 2.34 2.30 2didA20 SER 9 H -0.00 0.21 0.17 -0.55 8.46 8.29 2didA20 SER 9 HA -0.01 0.13 0.42 -0.75 4.49 4.28 2didA20 SER 9 HB2 -0.01 0.15 0.14 -0.04 3.95 4.20 2didA20 SER 9 HB3 -0.01 -0.07 0.05 -0.04 3.93 3.87 2didA20 LEU 10 H -0.03 0.27 0.11 -0.55 8.37 8.17 2didA20 LEU 10 HA -0.00 0.15 0.26 -0.75 4.35 4.00 2didA20 LEU 10 HB2 -0.10 0.01 -0.13 -0.04 1.64 1.38 2didA20 LEU 10 HB3 -0.03 -0.07 -0.25 -0.04 1.64 1.25 2didA20 LEU 10 HG -0.01 0.02 -0.87 -0.04 1.64 0.74 2didA20 LEU 10 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.78 2didA20 LEU 10 HD23 0.03 0.08 -0.17 -0.04 0.89 0.79 2didA20 CYS 11 H 0.03 0.22 0.03 -0.55 8.50 8.23 2didA20 CYS 11 HA 0.00 0.26 0.46 -0.75 4.58 4.56 2didA20 CYS 11 HB2 0.11 0.18 0.13 -0.04 2.97 3.35 2didA20 CYS 11 HB3 0.15 -0.37 0.18 -0.04 2.97 2.89 2didA20 PRO 12 HA -0.16 0.16 0.40 -0.51 4.44 4.33 2didA20 PRO 12 HB2 -0.03 0.05 0.11 -0.04 2.28 2.38 2didA20 PRO 12 HB3 -0.05 0.08 0.15 -0.04 2.02 2.16 2didA20 PRO 12 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 2didA20 PRO 12 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 2didA20 PRO 12 HD2 0.00 -0.01 0.24 -0.04 3.68 3.88 2didA20 PRO 12 HD3 -0.03 0.28 0.26 -0.04 3.65 4.12 2didA20 GLN 13 H -0.02 -0.32 -0.74 -0.55 8.47 6.84 2didA20 GLN 13 HA -0.02 0.29 0.83 -0.75 4.36 4.71 2didA20 GLN 13 HB2 -0.42 -0.11 -0.02 -0.04 2.15 1.56 2didA20 GLN 13 HB3 -0.31 0.06 -0.00 -0.04 2.02 1.73 2didA20 GLN 13 HG2 -0.06 0.18 -0.14 -0.04 2.40 2.34 2didA20 GLN 13 HG3 -0.06 -0.09 -0.32 -0.04 2.39 1.87 2didA20 GLN 13 HE21 -0.04 0.04 -0.02 -0.04 6.97 6.92 2didA20 GLN 13 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 2didA20 HIS 14 H 0.00 -0.18 0.02 -0.55 8.41 7.70 2didA20 HIS 14 HA 0.07 0.33 0.83 -0.75 4.63 5.11 2didA20 HIS 14 HB2 0.05 -0.15 0.06 -0.04 3.26 3.17 2didA20 HIS 14 HB3 0.04 0.06 0.11 -0.04 3.20 3.37 2didA20 HIS 14 HD2 0.03 0.11 -0.08 -0.04 6.97 6.98 2didA20 HIS 14 HE1 0.05 0.06 -0.07 -0.04 7.75 7.74 2didA20 HIS 15 H 0.22 0.20 -0.04 -0.55 8.41 8.24 2didA20 HIS 15 HA 0.02 0.15 0.24 -0.75 4.63 4.29 2didA20 HIS 15 HB2 0.03 0.08 -0.28 -0.04 3.26 3.05 2didA20 HIS 15 HB3 0.02 -0.01 0.14 -0.04 3.20 3.31 2didA20 HIS 15 HD2 -0.02 -0.17 -0.45 -0.04 6.97 6.28 2didA20 HIS 15 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 2didA20 GLU 16 H 0.12 -0.15 -0.35 -0.55 8.60 7.67 2didA20 GLU 16 HA 0.06 0.29 0.94 -0.75 4.29 4.82 2didA20 GLU 16 HB2 0.08 -0.21 0.04 -0.04 2.09 1.95 2didA20 GLU 16 HB3 0.03 0.01 0.02 -0.04 1.99 2.01 2didA20 GLU 16 HG2 0.11 0.34 -0.05 -0.04 2.34 2.70 2didA20 GLU 16 HG3 0.03 -0.13 0.04 -0.04 2.34 2.23 2didA20 ALA 17 H 0.03 0.17 0.15 -0.55 8.40 8.21 2didA20 ALA 17 HA 0.01 0.46 0.37 -0.75 4.34 4.42 2didA20 ALA 17 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2didA20 LEU 18 H 0.01 0.25 -0.13 -0.55 8.37 7.95 2didA20 LEU 18 HA 0.01 0.03 0.61 -0.75 4.35 4.24 2didA20 LEU 18 HB2 0.00 -0.02 0.14 -0.04 1.64 1.73 2didA20 LEU 18 HB3 0.01 0.11 0.01 -0.04 1.64 1.73 2didA20 LEU 18 HG 0.00 -0.10 -0.38 -0.04 1.64 1.12 2didA20 LEU 18 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.77 2didA20 LEU 18 HD23 0.01 -0.04 -0.35 -0.04 0.89 0.47 2didA20 SER 19 H 0.01 0.21 0.21 -0.55 8.46 8.33 2didA20 SER 19 HA 0.01 0.31 0.85 -0.75 4.49 4.90 2didA20 SER 19 HB2 0.01 -0.02 0.04 -0.04 3.95 3.93 2didA20 SER 19 HB3 0.01 -0.04 0.11 -0.04 3.93 3.97 2didA20 LEU 20 H 0.01 0.30 -0.06 -0.55 8.37 8.08 2didA20 LEU 20 HA 0.03 0.26 0.85 -0.75 4.35 4.73 2didA20 LEU 20 HB2 -0.02 -0.02 -0.26 -0.04 1.64 1.30 2didA20 LEU 20 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.51 2didA20 LEU 20 HG 0.01 -0.07 -0.68 -0.04 1.64 0.86 2didA20 LEU 20 HD13 -0.00 -0.02 -0.30 -0.04 0.93 0.57 2didA20 LEU 20 HD23 0.02 0.03 -0.16 -0.04 0.89 0.73 2didA20 PHE 21 H 0.06 0.51 0.31 -0.55 8.34 8.68 2didA20 PHE 21 HA -0.12 0.01 0.86 -0.75 4.62 4.62 2didA20 PHE 21 HB2 -0.11 0.07 -0.18 -0.04 3.15 2.88 2didA20 PHE 21 HB3 -0.17 0.04 -0.06 -0.04 3.06 2.83 2didA20 PHE 21 HD2 -0.33 -0.06 -0.30 -0.04 7.28 6.55 2didA20 PHE 21 HE2 -0.36 -0.03 -0.23 -0.04 7.38 6.72 2didA20 PHE 21 HZ -0.11 0.01 -0.06 -0.04 7.32 7.12 2didA20 CYS 22 H -0.99 0.63 0.23 -0.55 8.50 7.82 2didA20 CYS 22 HA -0.22 0.23 0.89 -0.75 4.58 4.73 2didA20 CYS 22 HB2 -0.34 0.03 -0.02 -0.04 2.97 2.60 2didA20 CYS 22 HB3 -0.40 -0.06 0.10 -0.04 2.97 2.58 2didA20 TYR 23 H 0.02 0.36 0.21 -0.55 8.29 8.34 2didA20 TYR 23 HA 0.10 0.21 0.64 -0.75 4.56 4.75 2didA20 TYR 23 HB2 0.03 0.01 0.29 -0.04 3.06 3.34 2didA20 TYR 23 HB3 0.03 0.04 0.02 -0.04 2.98 3.03 2didA20 TYR 23 HD2 0.12 0.08 0.02 -0.04 7.15 7.33 2didA20 TYR 23 HE2 0.07 0.01 -0.05 -0.04 6.85 6.84 2didA20 GLU 24 H 0.03 0.02 0.15 -0.55 8.60 8.26 2didA20 GLU 24 HA -0.04 0.13 0.35 -0.75 4.29 3.98 2didA20 GLU 24 HB2 -0.46 -0.18 0.18 -0.04 2.09 1.58 2didA20 GLU 24 HB3 -0.40 0.10 -0.03 -0.04 1.99 1.62 2didA20 GLU 24 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 2didA20 GLU 24 HG3 -0.04 0.08 0.07 -0.04 2.34 2.41 2didA20 ASP 25 H -0.27 -0.07 -0.26 -0.55 8.40 7.25 2didA20 ASP 25 HA -0.10 0.14 0.44 -0.75 4.63 4.36 2didA20 ASP 25 HB2 -0.08 -0.12 -0.01 -0.04 2.71 2.46 2didA20 ASP 25 HB3 -0.03 0.05 -0.09 -0.04 2.70 2.60 2didA20 GLN 26 H -0.23 -0.12 -0.72 -0.55 8.47 6.85 2didA20 GLN 26 HA -0.16 0.15 0.38 -0.75 4.36 3.97 2didA20 GLN 26 HB2 0.01 0.08 -0.35 -0.04 2.15 1.85 2didA20 GLN 26 HB3 0.00 0.06 0.28 -0.04 2.02 2.32 2didA20 GLN 26 HG2 0.09 -0.06 0.08 -0.04 2.40 2.47 2didA20 GLN 26 HG3 0.22 -0.05 0.14 -0.04 2.39 2.66 2didA20 GLN 26 HE21 0.40 0.02 0.10 -0.04 6.97 7.45 2didA20 GLN 26 HE22 0.33 -0.09 0.04 -0.04 7.69 7.92 2didA20 GLU 27 H -0.45 -0.01 -0.12 -0.55 8.60 7.47 2didA20 GLU 27 HA -0.09 0.22 0.88 -0.75 4.29 4.55 2didA20 GLU 27 HB2 -0.07 0.02 0.01 -0.04 2.09 2.02 2didA20 GLU 27 HB3 -0.07 0.14 -0.22 -0.04 1.99 1.80 2didA20 GLU 27 HG2 -0.17 -0.17 -0.12 -0.04 2.34 1.84 2didA20 GLU 27 HG3 -0.15 0.00 -0.32 -0.04 2.34 1.83 2didA20 ALA 28 H -0.02 0.19 0.16 -0.55 8.40 8.17 2didA20 ALA 28 HA -0.06 0.03 0.80 -0.75 4.34 4.37 2didA20 ALA 28 HB3 0.07 0.04 0.14 -0.04 1.41 1.62 2didA20 VAL 29 H -0.11 0.26 0.05 -0.55 8.24 7.89 2didA20 VAL 29 HA -0.07 0.18 0.85 -0.75 4.13 4.34 2didA20 VAL 29 HB -0.14 -0.16 0.06 -0.04 2.12 1.84 2didA20 VAL 29 HG13 -0.57 0.04 -0.25 -0.04 0.97 0.15 2didA20 VAL 29 HG23 -0.19 0.01 -0.23 -0.04 0.95 0.49 2didA20 CYS 30 H -0.01 0.05 0.09 -0.55 8.50 8.08 2didA20 CYS 30 HA -0.00 0.27 0.88 -0.75 4.58 4.98 2didA20 CYS 30 HB2 0.02 0.08 -0.01 -0.04 2.97 3.02 2didA20 CYS 30 HB3 0.05 0.06 -0.07 -0.04 2.97 2.96 2didA20 LEU 31 H -0.01 0.26 0.07 -0.55 8.37 8.15 2didA20 LEU 31 HA -0.01 0.14 0.34 -0.75 4.35 4.06 2didA20 LEU 31 HB2 -0.01 -0.06 0.17 -0.04 1.64 1.70 2didA20 LEU 31 HB3 -0.02 0.08 -0.02 -0.04 1.64 1.64 2didA20 LEU 31 HG -0.00 0.05 0.03 -0.04 1.64 1.67 2didA20 LEU 31 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 2didA20 LEU 31 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 2didA20 ILE 32 H -0.08 0.10 -0.05 -0.55 8.25 7.68 2didA20 ILE 32 HA -0.09 0.14 0.23 -0.75 4.18 3.70 2didA20 ILE 32 HB -0.63 -0.11 -0.01 -0.04 1.89 1.09 2didA20 ILE 32 HG12 -0.09 -0.10 0.07 -0.04 1.49 1.33 2didA20 ILE 32 HG13 -0.09 0.11 0.02 -0.04 1.21 1.21 2didA20 ILE 32 HG23 -0.22 0.04 -0.10 -0.04 0.93 0.60 2didA20 ILE 32 HD13 -0.04 0.02 -0.00 -0.04 0.88 0.82 2didA20 CYS 33 H -0.20 -0.05 -0.43 -0.55 8.50 7.27 2didA20 CYS 33 HA 0.00 0.08 0.25 -0.75 4.58 4.16 2didA20 CYS 33 HB2 -0.01 -0.08 0.07 -0.04 2.97 2.90 2didA20 CYS 33 HB3 0.07 0.06 -0.08 -0.04 2.97 2.99 2didA20 ALA 34 H -0.01 0.48 -0.26 -0.55 8.40 8.05 2didA20 ALA 34 HA 0.07 -0.02 0.28 -0.75 4.34 3.91 2didA20 ALA 34 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 2didA20 ILE 35 H -0.01 0.43 -0.20 -0.55 8.25 7.93 2didA20 ILE 35 HA 0.02 0.09 0.71 -0.75 4.18 4.25 2didA20 ILE 35 HB -0.00 -0.03 0.20 -0.04 1.89 2.01 2didA20 ILE 35 HG12 -0.02 0.09 -0.05 -0.04 1.49 1.46 2didA20 ILE 35 HG13 -0.02 0.07 -0.04 -0.04 1.21 1.17 2didA20 ILE 35 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 2didA20 ILE 35 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 2didA20 SER 36 H 0.04 0.41 -0.72 -0.55 8.46 7.64 2didA20 SER 36 HA 0.02 0.19 0.84 -0.75 4.49 4.78 2didA20 SER 36 HB2 0.02 0.08 0.12 -0.04 3.95 4.12 2didA20 SER 36 HB3 0.05 -0.06 0.13 -0.04 3.93 4.01 2didA20 HIS 37 H 0.09 0.19 -0.33 -0.55 8.41 7.81 2didA20 HIS 37 HA -0.03 -0.01 0.27 -0.75 4.63 4.10 2didA20 HIS 37 HB2 -0.02 -0.00 -0.09 -0.04 3.26 3.11 2didA20 HIS 37 HB3 -0.02 0.11 0.05 -0.04 3.20 3.29 2didA20 HIS 37 HD2 -0.03 -0.03 0.02 -0.04 6.97 6.88 2didA20 HIS 37 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.70 2didA20 THR 38 H 0.00 -0.00 -0.50 -0.55 8.28 7.23 2didA20 THR 38 HA -0.22 0.23 0.94 -0.75 4.39 4.59 2didA20 THR 38 HB -0.00 -0.04 0.05 -0.04 4.32 4.29 2didA20 THR 38 HG23 -0.46 -0.02 -0.08 -0.04 1.22 0.61 2didA20 HIS 39 H 0.05 0.33 0.02 -0.55 8.41 8.27 2didA20 HIS 39 HA -0.11 0.12 0.80 -0.75 4.63 4.69 2didA20 HIS 39 HB2 0.01 0.06 -0.02 -0.04 3.26 3.28 2didA20 HIS 39 HB3 0.07 -0.05 0.06 -0.04 3.20 3.24 2didA20 HIS 39 HD2 0.02 0.04 -0.15 -0.04 6.97 6.83 2didA20 HIS 39 HE1 0.04 0.03 -0.10 -0.04 7.75 7.67 2didA20 ARG 40 H -0.07 0.09 -0.48 -0.55 8.46 7.44 2didA20 ARG 40 HA 0.04 0.23 0.63 -0.75 4.34 4.49 2didA20 ARG 40 HB2 0.04 -0.10 0.06 -0.04 1.90 1.86 2didA20 ARG 40 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 2didA20 ARG 40 HG2 0.03 0.03 -0.09 -0.04 1.67 1.60 2didA20 ARG 40 HG3 0.03 0.06 0.06 -0.04 1.67 1.78 2didA20 ARG 40 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 2didA20 ARG 40 HD3 0.10 -0.04 -0.00 -0.04 3.22 3.24 2didA20 ALA 41 H -0.10 0.01 -0.01 -0.55 8.40 7.75 2didA20 ALA 41 HA 0.01 0.15 0.55 -0.75 4.34 4.29 2didA20 ALA 41 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 2didA20 HIS 42 H -0.12 -0.07 -0.18 -0.55 8.41 7.49 2didA20 HIS 42 HA 0.04 0.05 0.28 -0.75 4.63 4.25 2didA20 HIS 42 HB2 0.10 0.05 -0.06 -0.04 3.26 3.31 2didA20 HIS 42 HB3 0.08 -0.21 0.08 -0.04 3.20 3.11 2didA20 HIS 42 HD2 0.01 0.05 -0.02 -0.04 6.97 6.96 2didA20 HIS 42 HE1 -0.09 0.05 -0.03 -0.04 7.75 7.65 2didA20 THR 43 H 0.16 -0.09 0.13 -0.55 8.28 7.94 2didA20 THR 43 HA 0.13 0.34 0.91 -0.75 4.39 5.01 2didA20 THR 43 HB 0.25 -0.20 0.30 -0.04 4.32 4.63 2didA20 THR 43 HG23 0.16 0.05 -0.01 -0.04 1.22 1.37 2didA20 VAL 44 H 0.11 0.35 -0.01 -0.55 8.24 8.13 2didA20 VAL 44 HA 0.03 0.20 0.78 -0.75 4.13 4.38 2didA20 VAL 44 HB 0.06 0.06 0.05 -0.04 2.12 2.24 2didA20 VAL 44 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 2didA20 VAL 44 HG23 0.06 -0.02 -0.10 -0.04 0.95 0.86 2didA20 VAL 45 H 0.05 0.61 0.41 -0.55 8.24 8.77 2didA20 VAL 45 HA 0.08 0.21 0.93 -0.75 4.13 4.60 2didA20 VAL 45 HB 0.09 0.08 0.04 -0.04 2.12 2.28 2didA20 VAL 45 HG13 0.28 0.04 -0.26 -0.04 0.97 0.98 2didA20 VAL 45 HG23 0.01 -0.04 -0.05 -0.04 0.95 0.83 2didA20 PRO 46 HA 0.02 0.18 0.61 -0.51 4.44 4.74 2didA20 PRO 46 HB2 0.01 -0.12 0.05 -0.04 2.28 2.18 2didA20 PRO 46 HB3 0.02 0.04 0.12 -0.04 2.02 2.17 2didA20 PRO 46 HG2 0.02 0.11 0.17 -0.04 2.03 2.30 2didA20 PRO 46 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 2didA20 PRO 46 HD2 0.06 0.10 0.26 -0.04 3.68 4.05 2didA20 PRO 46 HD3 0.04 0.15 0.19 -0.04 3.65 4.00 2didA20 LEU 47 H 0.01 0.66 -0.01 -0.55 8.37 8.49 2didA20 LEU 47 HA -0.02 0.20 0.65 -0.75 4.35 4.43 2didA20 LEU 47 HB2 0.01 -0.13 -0.18 -0.04 1.64 1.31 2didA20 LEU 47 HB3 -0.01 0.05 0.14 -0.04 1.64 1.77 2didA20 LEU 47 HG 0.06 -0.08 -0.50 -0.04 1.64 1.07 2didA20 LEU 47 HD13 0.06 0.03 -0.15 -0.04 0.93 0.83 2didA20 LEU 47 HD23 -0.10 0.02 -0.18 -0.04 0.89 0.59 2didA20 SER 48 H 0.00 0.04 -0.51 -0.55 8.46 7.44 2didA20 SER 48 HA -0.00 0.21 0.93 -0.75 4.49 4.88 2didA20 SER 48 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2didA20 SER 48 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 2didA20 GLY 49 H 0.00 0.07 -0.00 -0.55 8.43 7.95 2didA20 GLY 49 HA2 -0.00 0.02 0.25 -0.51 4.01 3.77 2didA20 GLY 49 HA3 0.00 0.13 0.54 -0.51 4.01 4.16 2didA20 PRO 50 HA 0.01 0.01 0.48 -0.51 4.44 4.43 2didA20 PRO 50 HB2 0.01 0.07 -0.03 -0.04 2.28 2.28 2didA20 PRO 50 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2didA20 PRO 50 HG2 0.00 0.13 0.01 -0.04 2.03 2.14 2didA20 PRO 50 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 2didA20 PRO 50 HD2 0.00 0.13 0.15 -0.04 3.68 3.92 2didA20 PRO 50 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 2didA20 SER 51 H 0.01 0.01 0.20 -0.55 8.46 8.14 2didA20 SER 51 HA 0.01 0.16 0.64 -0.75 4.49 4.54 2didA20 SER 51 HB2 0.02 0.03 0.14 -0.04 3.95 4.09 2didA20 SER 51 HB3 0.02 -0.10 0.18 -0.04 3.93 3.98 2didA20 SER 52 H 0.01 -0.08 0.09 -0.55 8.46 7.94 2didA20 SER 52 HA 0.01 0.03 0.35 -0.75 4.49 4.12 2didA20 SER 52 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 2didA20 SER 52 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2didA20 GLY 53 H 0.01 0.01 0.07 -0.55 8.43 7.96 2didA20 GLY 53 HA2 0.00 0.01 0.19 -0.51 4.01 3.70 2didA20 GLY 53 HA3 0.00 0.13 0.29 -0.51 4.01 3.93