============================================================================= 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 4.227 2.179 3.047 -99.200 -91.000 HIS 15 0.900 -0.185 -4.341 6.016 -99.200 -91.000 PHE 21 1.000 6.532 -2.881 -12.124 -99.200 -91.000 TYR 23 0.840 9.781 -1.615 -16.799 -99.200 -91.000 HIS 37 0.900 10.725 13.371 -0.029 -99.200 -91.000 HIS 39 0.900 10.313 2.503 -4.654 -99.200 -91.000 HIS 42 0.900 13.936 4.325 -8.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA11 GLY 1 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.61 2didA11 GLY 1 HA3 -0.00 -0.03 0.20 -0.51 4.01 3.66 2didA11 SER 2 H -0.00 0.15 0.09 -0.55 8.46 8.15 2didA11 SER 2 HA -0.00 0.15 0.88 -0.75 4.49 4.76 2didA11 SER 2 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 2didA11 SER 2 HB3 -0.00 0.06 -0.01 -0.04 3.93 3.93 2didA11 SER 3 H -0.01 0.12 0.12 -0.55 8.46 8.15 2didA11 SER 3 HA -0.00 0.08 0.53 -0.75 4.49 4.34 2didA11 SER 3 HB2 -0.01 0.02 0.05 -0.04 3.95 3.98 2didA11 SER 3 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2didA11 GLY 4 H -0.00 0.10 0.13 -0.55 8.43 8.10 2didA11 GLY 4 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 2didA11 GLY 4 HA3 -0.00 0.00 0.34 -0.51 4.01 3.83 2didA11 SER 5 H -0.00 0.06 0.19 -0.55 8.46 8.16 2didA11 SER 5 HA -0.01 0.09 0.67 -0.75 4.49 4.49 2didA11 SER 5 HB2 -0.00 -0.06 0.15 -0.04 3.95 4.00 2didA11 SER 5 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 2didA11 SER 6 H -0.01 0.21 0.08 -0.55 8.46 8.20 2didA11 SER 6 HA -0.00 0.13 0.93 -0.75 4.49 4.79 2didA11 SER 6 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 2didA11 SER 6 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.86 2didA11 GLY 7 H -0.00 0.14 0.01 -0.55 8.43 8.03 2didA11 GLY 7 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 2didA11 GLY 7 HA3 -0.00 -0.00 0.35 -0.51 4.01 3.85 2didA11 GLU 8 H -0.00 0.15 0.19 -0.55 8.60 8.40 2didA11 GLU 8 HA -0.00 0.19 0.85 -0.75 4.29 4.58 2didA11 GLU 8 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 2didA11 GLU 8 HB3 0.00 0.01 -0.14 -0.04 1.99 1.83 2didA11 GLU 8 HG2 0.00 0.10 -0.29 -0.04 2.34 2.12 2didA11 GLU 8 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.23 2didA11 SER 9 H -0.00 0.12 0.15 -0.55 8.46 8.18 2didA11 SER 9 HA -0.01 0.08 0.41 -0.75 4.49 4.21 2didA11 SER 9 HB2 0.00 -0.00 0.09 -0.04 3.95 3.99 2didA11 SER 9 HB3 -0.00 0.08 0.17 -0.04 3.93 4.14 2didA11 LEU 10 H -0.03 0.23 0.15 -0.55 8.37 8.18 2didA11 LEU 10 HA 0.01 0.19 0.37 -0.75 4.35 4.16 2didA11 LEU 10 HB2 -0.09 0.02 -0.02 -0.04 1.64 1.50 2didA11 LEU 10 HB3 -0.03 -0.08 -0.17 -0.04 1.64 1.32 2didA11 LEU 10 HG -0.01 0.20 -0.80 -0.04 1.64 0.99 2didA11 LEU 10 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2didA11 LEU 10 HD23 0.03 0.02 -0.23 -0.04 0.89 0.67 2didA11 CYS 11 H 0.04 0.35 0.11 -0.55 8.50 8.45 2didA11 CYS 11 HA 0.01 0.23 0.43 -0.75 4.58 4.50 2didA11 CYS 11 HB2 0.11 0.13 0.17 -0.04 2.97 3.34 2didA11 CYS 11 HB3 0.16 -0.43 0.27 -0.04 2.97 2.93 2didA11 PRO 12 HA -0.16 0.18 0.42 -0.51 4.44 4.36 2didA11 PRO 12 HB2 -0.02 0.06 0.11 -0.04 2.28 2.39 2didA11 PRO 12 HB3 -0.05 0.08 0.16 -0.04 2.02 2.17 2didA11 PRO 12 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 2didA11 PRO 12 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 2didA11 PRO 12 HD2 0.00 -0.01 0.24 -0.04 3.68 3.88 2didA11 PRO 12 HD3 -0.03 0.24 0.24 -0.04 3.65 4.06 2didA11 GLN 13 H 0.00 -0.31 -0.74 -0.55 8.47 6.87 2didA11 GLN 13 HA -0.01 0.31 0.88 -0.75 4.36 4.78 2didA11 GLN 13 HB2 -0.25 -0.13 0.01 -0.04 2.15 1.74 2didA11 GLN 13 HB3 -0.43 0.04 -0.06 -0.04 2.02 1.52 2didA11 GLN 13 HG2 -0.06 0.12 0.00 -0.04 2.40 2.41 2didA11 GLN 13 HG3 -0.05 -0.02 -0.22 -0.04 2.39 2.05 2didA11 GLN 13 HE21 -0.03 0.04 -0.02 -0.04 6.97 6.92 2didA11 GLN 13 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 2didA11 HIS 14 H 0.02 -0.22 0.03 -0.55 8.41 7.70 2didA11 HIS 14 HA 0.05 0.32 0.85 -0.75 4.63 5.11 2didA11 HIS 14 HB2 0.05 -0.18 0.08 -0.04 3.26 3.18 2didA11 HIS 14 HB3 0.04 0.06 0.07 -0.04 3.20 3.33 2didA11 HIS 14 HD2 0.02 0.12 -0.07 -0.04 6.97 6.99 2didA11 HIS 14 HE1 0.04 0.06 -0.07 -0.04 7.75 7.73 2didA11 HIS 15 H 0.22 0.06 0.11 -0.55 8.41 8.25 2didA11 HIS 15 HA 0.03 0.14 0.17 -0.75 4.63 4.21 2didA11 HIS 15 HB2 0.03 0.21 -0.13 -0.04 3.26 3.34 2didA11 HIS 15 HB3 0.02 -0.03 0.16 -0.04 3.20 3.31 2didA11 HIS 15 HD2 0.01 -0.03 -0.05 -0.04 6.97 6.86 2didA11 HIS 15 HE1 -0.01 0.08 -0.17 -0.04 7.75 7.60 2didA11 GLU 16 H 0.14 -0.15 -0.14 -0.55 8.60 7.90 2didA11 GLU 16 HA 0.06 0.30 0.86 -0.75 4.29 4.76 2didA11 GLU 16 HB2 0.08 -0.19 0.04 -0.04 2.09 1.98 2didA11 GLU 16 HB3 0.03 0.01 0.03 -0.04 1.99 2.01 2didA11 GLU 16 HG2 0.01 -0.11 0.02 -0.04 2.34 2.22 2didA11 GLU 16 HG3 0.03 0.08 0.05 -0.04 2.34 2.46 2didA11 ALA 17 H 0.03 0.15 0.17 -0.55 8.40 8.20 2didA11 ALA 17 HA 0.02 0.40 0.41 -0.75 4.34 4.42 2didA11 ALA 17 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 2didA11 LEU 18 H 0.01 0.30 -0.00 -0.55 8.37 8.13 2didA11 LEU 18 HA 0.02 0.04 0.66 -0.75 4.35 4.32 2didA11 LEU 18 HB2 0.01 -0.00 0.18 -0.04 1.64 1.79 2didA11 LEU 18 HB3 0.03 0.09 0.03 -0.04 1.64 1.75 2didA11 LEU 18 HG 0.01 0.02 -0.34 -0.04 1.64 1.29 2didA11 LEU 18 HD13 0.00 0.03 -0.17 -0.04 0.93 0.76 2didA11 LEU 18 HD23 0.03 -0.03 -0.28 -0.04 0.89 0.57 2didA11 SER 19 H 0.02 0.26 0.13 -0.55 8.46 8.32 2didA11 SER 19 HA 0.02 0.25 0.86 -0.75 4.49 4.86 2didA11 SER 19 HB2 0.01 -0.02 0.08 -0.04 3.95 3.99 2didA11 SER 19 HB3 0.01 0.02 0.16 -0.04 3.93 4.08 2didA11 LEU 20 H 0.04 0.29 -0.18 -0.55 8.37 7.97 2didA11 LEU 20 HA 0.07 0.08 0.65 -0.75 4.35 4.40 2didA11 LEU 20 HB2 0.02 0.03 -0.22 -0.04 1.64 1.43 2didA11 LEU 20 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 2didA11 LEU 20 HG 0.02 -0.07 -0.83 -0.04 1.64 0.72 2didA11 LEU 20 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.63 2didA11 LEU 20 HD23 0.03 0.00 -0.06 -0.04 0.89 0.83 2didA11 PHE 21 H 0.11 0.29 0.16 -0.55 8.34 8.35 2didA11 PHE 21 HA -0.04 -0.09 0.74 -0.75 4.62 4.47 2didA11 PHE 21 HB2 -0.03 0.08 -0.05 -0.04 3.15 3.11 2didA11 PHE 21 HB3 -0.01 0.08 -0.08 -0.04 3.06 3.02 2didA11 PHE 21 HD2 -0.02 -0.07 -0.31 -0.04 7.28 6.84 2didA11 PHE 21 HE2 -0.30 0.02 -0.34 -0.04 7.38 6.71 2didA11 PHE 21 HZ -0.35 0.03 -0.15 -0.04 7.32 6.81 2didA11 CYS 22 H -0.49 0.43 0.19 -0.55 8.50 8.08 2didA11 CYS 22 HA -0.20 0.13 0.69 -0.75 4.58 4.46 2didA11 CYS 22 HB2 -0.32 0.02 -0.02 -0.04 2.97 2.61 2didA11 CYS 22 HB3 -0.37 0.04 0.09 -0.04 2.97 2.69 2didA11 TYR 23 H -0.08 0.61 0.39 -0.55 8.29 8.67 2didA11 TYR 23 HA -0.20 0.06 0.37 -0.75 4.56 4.04 2didA11 TYR 23 HB2 0.09 0.09 0.17 -0.04 3.06 3.36 2didA11 TYR 23 HB3 -0.00 -0.02 0.08 -0.04 2.98 2.99 2didA11 TYR 23 HD2 0.14 0.01 -0.04 -0.04 7.15 7.22 2didA11 TYR 23 HE2 0.06 -0.00 -0.00 -0.04 6.85 6.87 2didA11 GLU 24 H -0.02 0.15 -0.13 -0.55 8.60 8.06 2didA11 GLU 24 HA -0.03 0.12 0.41 -0.75 4.29 4.04 2didA11 GLU 24 HB2 -0.17 -0.28 0.18 -0.04 2.09 1.77 2didA11 GLU 24 HB3 -0.42 0.02 0.01 -0.04 1.99 1.56 2didA11 GLU 24 HG2 -0.94 0.04 0.01 -0.04 2.34 1.41 2didA11 GLU 24 HG3 -0.32 0.07 -0.00 -0.04 2.34 2.05 2didA11 ASP 25 H -0.10 0.05 -0.30 -0.55 8.40 7.50 2didA11 ASP 25 HA -0.01 0.20 0.67 -0.75 4.63 4.73 2didA11 ASP 25 HB2 0.02 -0.05 0.01 -0.04 2.71 2.65 2didA11 ASP 25 HB3 0.06 0.02 0.09 -0.04 2.70 2.83 2didA11 GLN 26 H -0.15 0.22 -0.74 -0.55 8.47 7.25 2didA11 GLN 26 HA -0.11 -0.02 0.29 -0.75 4.36 3.76 2didA11 GLN 26 HB2 -0.01 0.06 -0.02 -0.04 2.15 2.14 2didA11 GLN 26 HB3 -0.00 0.06 -0.10 -0.04 2.02 1.94 2didA11 GLN 26 HG2 0.01 -0.03 0.05 -0.04 2.40 2.38 2didA11 GLN 26 HG3 0.04 -0.03 0.17 -0.04 2.39 2.53 2didA11 GLN 26 HE21 -0.16 0.08 0.07 -0.04 6.97 6.92 2didA11 GLN 26 HE22 -0.32 -0.06 0.00 -0.04 7.69 7.27 2didA11 GLU 27 H -0.46 0.34 -0.33 -0.55 8.60 7.60 2didA11 GLU 27 HA 0.09 0.16 0.77 -0.75 4.29 4.56 2didA11 GLU 27 HB2 -0.09 -0.06 -0.12 -0.04 2.09 1.78 2didA11 GLU 27 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.93 2didA11 GLU 27 HG2 0.00 0.30 -0.32 -0.04 2.34 2.28 2didA11 GLU 27 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.21 2didA11 ALA 28 H 0.06 0.18 0.16 -0.55 8.40 8.25 2didA11 ALA 28 HA 0.14 0.07 0.88 -0.75 4.34 4.68 2didA11 ALA 28 HB3 0.10 0.03 0.09 -0.04 1.41 1.59 2didA11 VAL 29 H 0.00 0.32 -0.01 -0.55 8.24 8.00 2didA11 VAL 29 HA -0.03 0.17 0.82 -0.75 4.13 4.34 2didA11 VAL 29 HB -0.06 -0.05 -0.01 -0.04 2.12 1.96 2didA11 VAL 29 HG13 -0.46 0.03 -0.34 -0.04 0.97 0.16 2didA11 VAL 29 HG23 -0.09 -0.01 -0.23 -0.04 0.95 0.57 2didA11 CYS 30 H 0.04 0.06 0.08 -0.55 8.50 8.14 2didA11 CYS 30 HA 0.02 0.28 0.87 -0.75 4.58 5.00 2didA11 CYS 30 HB2 0.04 0.04 -0.02 -0.04 2.97 2.98 2didA11 CYS 30 HB3 0.07 0.06 -0.07 -0.04 2.97 2.98 2didA11 LEU 31 H -0.00 0.26 0.09 -0.55 8.37 8.17 2didA11 LEU 31 HA -0.02 0.15 0.37 -0.75 4.35 4.09 2didA11 LEU 31 HB2 -0.01 0.11 0.12 -0.04 1.64 1.81 2didA11 LEU 31 HB3 -0.02 -0.07 0.19 -0.04 1.64 1.70 2didA11 LEU 31 HG -0.05 0.01 -0.34 -0.04 1.64 1.22 2didA11 LEU 31 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.85 2didA11 LEU 31 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 2didA11 ILE 32 H -0.10 0.09 -0.03 -0.55 8.25 7.66 2didA11 ILE 32 HA -0.14 0.12 0.30 -0.75 4.18 3.71 2didA11 ILE 32 HB -0.69 -0.15 0.05 -0.04 1.89 1.06 2didA11 ILE 32 HG12 -0.14 0.10 0.02 -0.04 1.49 1.42 2didA11 ILE 32 HG13 -0.12 -0.08 0.08 -0.04 1.21 1.05 2didA11 ILE 32 HG23 -0.49 0.03 -0.15 -0.04 0.93 0.28 2didA11 ILE 32 HD13 -0.09 0.01 0.02 -0.04 0.88 0.78 2didA11 CYS 33 H -0.18 -0.05 -0.32 -0.55 8.50 7.41 2didA11 CYS 33 HA 0.05 0.04 0.26 -0.75 4.58 4.18 2didA11 CYS 33 HB2 0.04 -0.08 0.06 -0.04 2.97 2.95 2didA11 CYS 33 HB3 0.14 0.10 -0.06 -0.04 2.97 3.11 2didA11 ALA 34 H -0.02 0.36 -0.45 -0.55 8.40 7.74 2didA11 ALA 34 HA 0.03 0.02 0.34 -0.75 4.34 3.98 2didA11 ALA 34 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 2didA11 ILE 35 H -0.05 0.35 0.11 -0.55 8.25 8.11 2didA11 ILE 35 HA -0.07 0.00 0.32 -0.75 4.18 3.68 2didA11 ILE 35 HB -0.08 -0.03 0.03 -0.04 1.89 1.77 2didA11 ILE 35 HG12 -0.08 0.07 -0.02 -0.04 1.49 1.42 2didA11 ILE 35 HG13 -0.10 0.18 -0.02 -0.04 1.21 1.23 2didA11 ILE 35 HG23 -0.04 -0.00 0.03 -0.04 0.93 0.87 2didA11 ILE 35 HD13 -0.07 -0.03 -0.07 -0.04 0.88 0.67 2didA11 SER 36 H -0.08 0.45 -0.78 -0.55 8.46 7.51 2didA11 SER 36 HA -0.16 -0.00 0.44 -0.75 4.49 4.01 2didA11 SER 36 HB2 -0.04 0.13 -0.01 -0.04 3.95 3.99 2didA11 SER 36 HB3 -0.02 -0.09 -0.08 -0.04 3.93 3.70 2didA11 HIS 37 H -0.08 0.12 0.11 -0.55 8.41 8.02 2didA11 HIS 37 HA -0.04 0.11 0.51 -0.75 4.63 4.45 2didA11 HIS 37 HB2 -0.03 -0.02 0.19 -0.04 3.26 3.36 2didA11 HIS 37 HB3 -0.04 0.01 0.23 -0.04 3.20 3.36 2didA11 HIS 37 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.90 2didA11 HIS 37 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 2didA11 THR 38 H -0.05 0.66 -0.59 -0.55 8.28 7.75 2didA11 THR 38 HA -0.17 0.22 0.93 -0.75 4.39 4.62 2didA11 THR 38 HB -0.07 0.08 0.02 -0.04 4.32 4.30 2didA11 THR 38 HG23 -0.31 -0.01 -0.06 -0.04 1.22 0.80 2didA11 HIS 39 H -0.03 0.44 0.15 -0.55 8.41 8.43 2didA11 HIS 39 HA -0.27 0.17 0.79 -0.75 4.63 4.57 2didA11 HIS 39 HB2 -0.03 0.11 -0.07 -0.04 3.26 3.23 2didA11 HIS 39 HB3 -0.00 -0.08 0.08 -0.04 3.20 3.15 2didA11 HIS 39 HD2 0.01 -0.04 -0.14 -0.04 6.97 6.75 2didA11 HIS 39 HE1 0.06 0.03 -0.08 -0.04 7.75 7.71 2didA11 ARG 40 H -0.06 0.07 -0.14 -0.55 8.46 7.77 2didA11 ARG 40 HA 0.02 0.18 0.66 -0.75 4.34 4.45 2didA11 ARG 40 HB2 0.02 -0.10 0.12 -0.04 1.90 1.89 2didA11 ARG 40 HB3 0.03 -0.01 -0.05 -0.04 1.80 1.73 2didA11 ARG 40 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.52 2didA11 ARG 40 HG3 -0.07 0.52 -0.04 -0.04 1.67 2.04 2didA11 ARG 40 HD2 -0.17 0.16 -0.07 -0.04 3.22 3.10 2didA11 ARG 40 HD3 -0.03 -0.10 -0.08 -0.04 3.22 2.96 2didA11 ALA 41 H -0.03 0.08 -0.08 -0.55 8.40 7.82 2didA11 ALA 41 HA 0.05 0.18 0.54 -0.75 4.34 4.36 2didA11 ALA 41 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 2didA11 HIS 42 H 0.13 0.29 -1.16 -0.55 8.41 7.12 2didA11 HIS 42 HA 0.03 0.22 0.83 -0.75 4.63 4.95 2didA11 HIS 42 HB2 0.10 0.05 -0.19 -0.04 3.26 3.18 2didA11 HIS 42 HB3 0.06 -0.14 -0.08 -0.04 3.20 2.99 2didA11 HIS 42 HD2 0.02 0.31 -0.29 -0.04 6.97 6.96 2didA11 HIS 42 HE1 0.03 0.02 -0.07 -0.04 7.75 7.69 2didA11 THR 43 H 0.02 0.08 0.08 -0.55 8.28 7.91 2didA11 THR 43 HA 0.04 0.23 0.63 -0.75 4.39 4.53 2didA11 THR 43 HB 0.02 -0.18 0.24 -0.04 4.32 4.36 2didA11 THR 43 HG23 -0.00 0.04 -0.05 -0.04 1.22 1.16 2didA11 VAL 44 H 0.06 0.45 0.19 -0.55 8.24 8.39 2didA11 VAL 44 HA 0.01 0.05 0.79 -0.75 4.13 4.23 2didA11 VAL 44 HB 0.04 0.07 0.10 -0.04 2.12 2.29 2didA11 VAL 44 HG13 0.02 -0.04 -0.19 -0.04 0.97 0.72 2didA11 VAL 44 HG23 0.05 0.01 -0.09 -0.04 0.95 0.87 2didA11 VAL 45 H 0.11 0.63 0.37 -0.55 8.24 8.80 2didA11 VAL 45 HA 0.08 0.21 0.89 -0.75 4.13 4.55 2didA11 VAL 45 HB 0.13 0.08 0.05 -0.04 2.12 2.33 2didA11 VAL 45 HG13 0.13 0.04 -0.32 -0.04 0.97 0.78 2didA11 VAL 45 HG23 0.37 0.05 -0.01 -0.04 0.95 1.32 2didA11 PRO 46 HA 0.06 0.11 0.53 -0.51 4.44 4.62 2didA11 PRO 46 HB2 0.03 -0.01 0.03 -0.04 2.28 2.29 2didA11 PRO 46 HB3 0.03 0.06 0.14 -0.04 2.02 2.22 2didA11 PRO 46 HG2 0.04 0.06 0.16 -0.04 2.03 2.24 2didA11 PRO 46 HG3 0.03 0.06 0.11 -0.04 2.03 2.19 2didA11 PRO 46 HD2 0.06 0.11 0.25 -0.04 3.68 4.07 2didA11 PRO 46 HD3 0.05 0.16 0.19 -0.04 3.65 4.01 2didA11 LEU 47 H 0.05 0.19 -0.12 -0.55 8.37 7.94 2didA11 LEU 47 HA -0.00 0.15 0.44 -0.75 4.35 4.19 2didA11 LEU 47 HB2 0.02 -0.01 0.02 -0.04 1.64 1.63 2didA11 LEU 47 HB3 -0.02 -0.00 0.19 -0.04 1.64 1.77 2didA11 LEU 47 HG 0.10 -0.01 -0.32 -0.04 1.64 1.37 2didA11 LEU 47 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 2didA11 LEU 47 HD23 -0.20 0.00 -0.09 -0.04 0.89 0.56 2didA11 SER 48 H 0.02 0.47 -0.83 -0.55 8.46 7.57 2didA11 SER 48 HA 0.00 0.15 0.71 -0.75 4.49 4.60 2didA11 SER 48 HB2 0.01 -0.00 0.14 -0.04 3.95 4.06 2didA11 SER 48 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.81 2didA11 GLY 49 H -0.01 0.09 -0.64 -0.55 8.43 7.32 2didA11 GLY 49 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 2didA11 GLY 49 HA3 -0.01 0.21 0.79 -0.51 4.01 4.50 2didA11 PRO 50 HA -0.02 0.02 0.44 -0.51 4.44 4.37 2didA11 PRO 50 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.25 2didA11 PRO 50 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 2didA11 PRO 50 HG2 -0.01 0.06 0.09 -0.04 2.03 2.12 2didA11 PRO 50 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2didA11 PRO 50 HD2 -0.02 0.12 0.16 -0.04 3.68 3.90 2didA11 PRO 50 HD3 -0.03 0.11 0.13 -0.04 3.65 3.81 2didA11 SER 51 H 0.02 0.14 0.18 -0.55 8.46 8.25 2didA11 SER 51 HA 0.02 0.01 0.30 -0.75 4.49 4.07 2didA11 SER 51 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 2didA11 SER 51 HB3 0.02 -0.05 -0.01 -0.04 3.93 3.86 2didA11 SER 52 H 0.01 0.30 -0.49 -0.55 8.46 7.74 2didA11 SER 52 HA 0.01 0.08 0.67 -0.75 4.49 4.49 2didA11 SER 52 HB2 0.00 -0.05 -0.29 -0.04 3.95 3.57 2didA11 SER 52 HB3 0.00 -0.06 -0.08 -0.04 3.93 3.76 2didA11 GLY 53 H 0.01 0.15 0.01 -0.55 8.43 8.05 2didA11 GLY 53 HA2 0.01 0.16 0.37 -0.51 4.01 4.04 2didA11 GLY 53 HA3 0.01 0.01 0.18 -0.51 4.01 3.70