============================================================================= 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 3.309 2.470 3.259 -99.200 -91.000 HIS 15 0.900 0.070 -4.250 6.227 -99.200 -91.000 PHE 21 1.000 6.509 -2.906 -11.746 -99.200 -91.000 TYR 23 0.840 9.827 -0.639 -17.162 -99.200 -91.000 HIS 37 0.900 11.107 11.136 1.088 -99.200 -91.000 HIS 39 0.900 9.802 2.792 -5.165 -99.200 -91.000 HIS 42 0.900 13.803 4.572 -8.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA12 GLY 1 HA2 -0.00 -0.08 0.21 -0.51 4.01 3.63 2didA12 GLY 1 HA3 -0.00 -0.03 0.14 -0.51 4.01 3.62 2didA12 SER 2 H -0.00 0.15 0.07 -0.55 8.46 8.13 2didA12 SER 2 HA 0.00 0.05 0.54 -0.75 4.49 4.33 2didA12 SER 2 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.97 2didA12 SER 2 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 2didA12 SER 3 H 0.00 0.12 0.16 -0.55 8.46 8.20 2didA12 SER 3 HA 0.00 0.01 0.33 -0.75 4.49 4.08 2didA12 SER 3 HB2 0.00 0.10 -0.35 -0.04 3.95 3.66 2didA12 SER 3 HB3 0.00 0.01 0.25 -0.04 3.93 4.16 2didA12 GLY 4 H 0.00 0.12 -0.26 -0.55 8.43 7.74 2didA12 GLY 4 HA2 0.00 0.06 0.49 -0.51 4.01 4.05 2didA12 GLY 4 HA3 0.00 0.05 0.17 -0.51 4.01 3.73 2didA12 SER 5 H 0.00 0.34 0.07 -0.55 8.46 8.32 2didA12 SER 5 HA 0.00 -0.03 0.40 -0.75 4.49 4.11 2didA12 SER 5 HB2 0.00 0.07 0.16 -0.04 3.95 4.14 2didA12 SER 5 HB3 0.00 0.04 -0.00 -0.04 3.93 3.93 2didA12 SER 6 H 0.00 -0.03 0.19 -0.55 8.46 8.07 2didA12 SER 6 HA 0.01 0.26 0.92 -0.75 4.49 4.93 2didA12 SER 6 HB2 0.01 -0.06 0.03 -0.04 3.95 3.88 2didA12 SER 6 HB3 0.01 -0.03 -0.12 -0.04 3.93 3.75 2didA12 GLY 7 H 0.00 0.01 0.10 -0.55 8.43 8.00 2didA12 GLY 7 HA2 0.00 0.02 0.40 -0.51 4.01 3.92 2didA12 GLY 7 HA3 0.00 0.16 0.48 -0.51 4.01 4.15 2didA12 GLU 8 H 0.01 0.71 -0.43 -0.55 8.60 8.35 2didA12 GLU 8 HA 0.01 0.05 0.61 -0.75 4.29 4.20 2didA12 GLU 8 HB2 0.01 0.01 -0.01 -0.04 2.09 2.06 2didA12 GLU 8 HB3 0.02 0.01 -0.04 -0.04 1.99 1.93 2didA12 GLU 8 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.22 2didA12 GLU 8 HG3 0.01 0.11 0.10 -0.04 2.34 2.52 2didA12 SER 9 H 0.01 0.13 0.07 -0.55 8.46 8.14 2didA12 SER 9 HA 0.02 0.07 0.42 -0.75 4.49 4.26 2didA12 SER 9 HB2 0.02 0.02 0.20 -0.04 3.95 4.14 2didA12 SER 9 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 2didA12 LEU 10 H 0.04 0.25 0.18 -0.55 8.37 8.30 2didA12 LEU 10 HA 0.05 0.22 0.45 -0.75 4.35 4.32 2didA12 LEU 10 HB2 0.09 0.05 -0.09 -0.04 1.64 1.65 2didA12 LEU 10 HB3 0.11 -0.15 -0.37 -0.04 1.64 1.18 2didA12 LEU 10 HG 0.04 0.11 -0.94 -0.04 1.64 0.81 2didA12 LEU 10 HD13 0.04 0.01 -0.10 -0.04 0.93 0.85 2didA12 LEU 10 HD23 0.05 0.05 -0.33 -0.04 0.89 0.62 2didA12 CYS 11 H 0.05 0.33 0.14 -0.55 8.50 8.48 2didA12 CYS 11 HA 0.03 0.22 0.40 -0.75 4.58 4.48 2didA12 CYS 11 HB2 0.06 0.14 0.15 -0.04 2.97 3.28 2didA12 CYS 11 HB3 0.06 -0.29 0.24 -0.04 2.97 2.95 2didA12 PRO 12 HA 0.03 0.18 0.43 -0.51 4.44 4.57 2didA12 PRO 12 HB2 -0.01 0.06 0.10 -0.04 2.28 2.38 2didA12 PRO 12 HB3 0.02 0.08 0.16 -0.04 2.02 2.24 2didA12 PRO 12 HG2 -0.01 0.01 0.04 -0.04 2.03 2.02 2didA12 PRO 12 HG3 0.01 0.10 0.11 -0.04 2.03 2.20 2didA12 PRO 12 HD2 0.02 -0.04 0.25 -0.04 3.68 3.87 2didA12 PRO 12 HD3 0.02 0.25 0.23 -0.04 3.65 4.11 2didA12 GLN 13 H -0.17 -0.30 -0.59 -0.55 8.47 6.87 2didA12 GLN 13 HA -0.30 0.31 0.88 -0.75 4.36 4.49 2didA12 GLN 13 HB2 -0.23 -0.13 0.01 -0.04 2.15 1.76 2didA12 GLN 13 HB3 -0.36 0.06 -0.02 -0.04 2.02 1.66 2didA12 GLN 13 HG2 -0.11 0.17 -0.12 -0.04 2.40 2.30 2didA12 GLN 13 HG3 -0.08 -0.07 -0.20 -0.04 2.39 2.00 2didA12 GLN 13 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.89 2didA12 GLN 13 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2didA12 HIS 14 H -0.14 -0.23 0.01 -0.55 8.41 7.51 2didA12 HIS 14 HA -0.10 0.31 0.78 -0.75 4.63 4.86 2didA12 HIS 14 HB2 -0.05 -0.18 0.08 -0.04 3.26 3.07 2didA12 HIS 14 HB3 -0.02 0.07 0.04 -0.04 3.20 3.24 2didA12 HIS 14 HD2 -0.02 0.08 -0.04 -0.04 6.97 6.94 2didA12 HIS 14 HE1 -0.03 0.05 -0.11 -0.04 7.75 7.62 2didA12 HIS 15 H -0.21 0.07 0.01 -0.55 8.41 7.75 2didA12 HIS 15 HA 0.04 0.16 0.19 -0.75 4.63 4.26 2didA12 HIS 15 HB2 0.03 0.16 -0.02 -0.04 3.26 3.39 2didA12 HIS 15 HB3 0.02 -0.02 0.11 -0.04 3.20 3.27 2didA12 HIS 15 HD2 0.01 0.03 -0.08 -0.04 6.97 6.89 2didA12 HIS 15 HE1 -0.02 0.00 -0.12 -0.04 7.75 7.57 2didA12 GLU 16 H 0.08 -0.16 -0.07 -0.55 8.60 7.90 2didA12 GLU 16 HA 0.06 0.30 0.95 -0.75 4.29 4.85 2didA12 GLU 16 HB2 0.04 -0.21 -0.00 -0.04 2.09 1.87 2didA12 GLU 16 HB3 0.02 0.05 0.00 -0.04 1.99 2.02 2didA12 GLU 16 HG2 0.08 0.28 -0.30 -0.04 2.34 2.36 2didA12 GLU 16 HG3 0.03 -0.07 -0.04 -0.04 2.34 2.22 2didA12 ALA 17 H 0.03 0.16 0.14 -0.55 8.40 8.19 2didA12 ALA 17 HA 0.03 0.34 0.45 -0.75 4.34 4.41 2didA12 ALA 17 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2didA12 LEU 18 H 0.02 0.45 0.11 -0.55 8.37 8.40 2didA12 LEU 18 HA 0.02 -0.05 0.75 -0.75 4.35 4.32 2didA12 LEU 18 HB2 0.03 -0.00 0.11 -0.04 1.64 1.73 2didA12 LEU 18 HB3 0.03 0.11 0.04 -0.04 1.64 1.77 2didA12 LEU 18 HG 0.03 -0.00 -0.50 -0.04 1.64 1.13 2didA12 LEU 18 HD13 0.03 0.01 -0.24 -0.04 0.93 0.70 2didA12 LEU 18 HD23 0.03 0.05 -0.27 -0.04 0.89 0.66 2didA12 SER 19 H 0.01 0.09 0.27 -0.55 8.46 8.29 2didA12 SER 19 HA 0.02 0.36 0.97 -0.75 4.49 5.09 2didA12 SER 19 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 2didA12 SER 19 HB3 0.01 0.03 0.17 -0.04 3.93 4.10 2didA12 LEU 20 H 0.04 0.21 0.11 -0.55 8.37 8.18 2didA12 LEU 20 HA 0.07 0.24 0.87 -0.75 4.35 4.78 2didA12 LEU 20 HB2 0.01 -0.03 -0.28 -0.04 1.64 1.29 2didA12 LEU 20 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.51 2didA12 LEU 20 HG 0.01 -0.13 -0.61 -0.04 1.64 0.88 2didA12 LEU 20 HD13 -0.00 -0.05 -0.42 -0.04 0.93 0.41 2didA12 LEU 20 HD23 0.03 0.06 -0.15 -0.04 0.89 0.78 2didA12 PHE 21 H 0.10 0.24 0.13 -0.55 8.34 8.26 2didA12 PHE 21 HA -0.07 -0.13 0.67 -0.75 4.62 4.34 2didA12 PHE 21 HB2 -0.03 0.08 0.08 -0.04 3.15 3.24 2didA12 PHE 21 HB3 -0.00 0.05 -0.16 -0.04 3.06 2.91 2didA12 PHE 21 HD2 -0.00 -0.14 -0.35 -0.04 7.28 6.75 2didA12 PHE 21 HE2 -0.12 -0.06 -0.30 -0.04 7.38 6.86 2didA12 PHE 21 HZ -0.17 -0.02 -0.05 -0.04 7.32 7.03 2didA12 CYS 22 H -0.76 0.54 0.25 -0.55 8.50 7.98 2didA12 CYS 22 HA -0.20 0.12 0.63 -0.75 4.58 4.38 2didA12 CYS 22 HB2 -0.54 0.02 -0.02 -0.04 2.97 2.40 2didA12 CYS 22 HB3 -0.43 -0.09 0.01 -0.04 2.97 2.42 2didA12 TYR 23 H 0.04 0.27 0.17 -0.55 8.29 8.22 2didA12 TYR 23 HA 0.07 0.21 0.68 -0.75 4.56 4.78 2didA12 TYR 23 HB2 0.07 0.29 0.24 -0.04 3.06 3.61 2didA12 TYR 23 HB3 0.02 -0.15 0.21 -0.04 2.98 3.02 2didA12 TYR 23 HD2 0.11 0.00 -0.09 -0.04 7.15 7.13 2didA12 TYR 23 HE2 0.05 0.01 -0.03 -0.04 6.85 6.84 2didA12 GLU 24 H 0.10 -0.01 0.16 -0.55 8.60 8.30 2didA12 GLU 24 HA 0.04 0.14 0.36 -0.75 4.29 4.07 2didA12 GLU 24 HB2 -0.02 -0.08 0.19 -0.04 2.09 2.14 2didA12 GLU 24 HB3 -0.35 -0.06 0.07 -0.04 1.99 1.61 2didA12 GLU 24 HG2 -0.08 0.08 -0.03 -0.04 2.34 2.27 2didA12 GLU 24 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 2didA12 ASP 25 H -0.21 -0.10 -0.30 -0.55 8.40 7.25 2didA12 ASP 25 HA -0.12 0.15 0.42 -0.75 4.63 4.32 2didA12 ASP 25 HB2 -0.15 -0.10 -0.12 -0.04 2.71 2.30 2didA12 ASP 25 HB3 -0.06 0.07 -0.04 -0.04 2.70 2.64 2didA12 GLN 26 H -0.28 -0.12 -0.71 -0.55 8.47 6.82 2didA12 GLN 26 HA -0.14 0.12 0.37 -0.75 4.36 3.95 2didA12 GLN 26 HB2 -0.08 0.08 -0.33 -0.04 2.15 1.78 2didA12 GLN 26 HB3 -0.04 0.08 0.33 -0.04 2.02 2.36 2didA12 GLN 26 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.34 2didA12 GLN 26 HG3 0.07 -0.06 0.12 -0.04 2.39 2.48 2didA12 GLN 26 HE21 -0.12 -0.04 -0.00 -0.04 6.97 6.77 2didA12 GLN 26 HE22 0.03 -0.04 -0.01 -0.04 7.69 7.63 2didA12 GLU 27 H -0.63 0.11 0.04 -0.55 8.60 7.56 2didA12 GLU 27 HA 0.03 0.23 0.77 -0.75 4.29 4.57 2didA12 GLU 27 HB2 -0.16 -0.12 -0.16 -0.04 2.09 1.61 2didA12 GLU 27 HB3 -0.06 -0.00 0.05 -0.04 1.99 1.93 2didA12 GLU 27 HG2 -0.05 0.25 -0.65 -0.04 2.34 1.85 2didA12 GLU 27 HG3 -0.03 -0.04 -0.15 -0.04 2.34 2.07 2didA12 ALA 28 H 0.03 0.20 0.16 -0.55 8.40 8.25 2didA12 ALA 28 HA 0.14 0.13 0.98 -0.75 4.34 4.84 2didA12 ALA 28 HB3 0.12 0.03 0.08 -0.04 1.41 1.60 2didA12 VAL 29 H -0.02 0.33 0.04 -0.55 8.24 8.04 2didA12 VAL 29 HA -0.02 0.18 0.77 -0.75 4.13 4.31 2didA12 VAL 29 HB -0.06 -0.15 0.09 -0.04 2.12 1.96 2didA12 VAL 29 HG13 -0.45 0.03 -0.44 -0.04 0.97 0.06 2didA12 VAL 29 HG23 -0.19 0.01 -0.25 -0.04 0.95 0.48 2didA12 CYS 30 H -0.01 0.09 0.16 -0.55 8.50 8.20 2didA12 CYS 30 HA -0.01 0.27 0.98 -0.75 4.58 5.06 2didA12 CYS 30 HB2 -0.04 0.08 0.15 -0.04 2.97 3.12 2didA12 CYS 30 HB3 0.00 0.09 0.01 -0.04 2.97 3.04 2didA12 LEU 31 H -0.03 0.32 0.18 -0.55 8.37 8.29 2didA12 LEU 31 HA -0.02 0.13 0.45 -0.75 4.35 4.16 2didA12 LEU 31 HB2 -0.02 0.08 0.09 -0.04 1.64 1.75 2didA12 LEU 31 HB3 -0.01 0.07 0.11 -0.04 1.64 1.76 2didA12 LEU 31 HG -0.05 -0.17 0.08 -0.04 1.64 1.46 2didA12 LEU 31 HD13 -0.04 0.03 -0.28 -0.04 0.93 0.60 2didA12 LEU 31 HD23 -0.01 0.03 0.02 -0.04 0.89 0.90 2didA12 ILE 32 H -0.14 0.03 -0.21 -0.55 8.25 7.38 2didA12 ILE 32 HA -0.12 0.21 0.53 -0.75 4.18 4.05 2didA12 ILE 32 HB -0.58 -0.09 0.01 -0.04 1.89 1.19 2didA12 ILE 32 HG12 -0.09 0.07 -0.04 -0.04 1.49 1.38 2didA12 ILE 32 HG13 -0.12 -0.08 -0.01 -0.04 1.21 0.96 2didA12 ILE 32 HG23 -0.33 0.04 -0.08 -0.04 0.93 0.51 2didA12 ILE 32 HD13 -0.06 0.03 -0.01 -0.04 0.88 0.80 2didA12 CYS 33 H -0.14 0.01 -0.40 -0.55 8.50 7.42 2didA12 CYS 33 HA -0.02 0.23 0.51 -0.75 4.58 4.54 2didA12 CYS 33 HB2 0.01 -0.17 0.17 -0.04 2.97 2.94 2didA12 CYS 33 HB3 0.16 0.08 -0.06 -0.04 2.97 3.11 2didA12 ALA 34 H -0.01 0.34 -0.15 -0.55 8.40 8.03 2didA12 ALA 34 HA 0.09 -0.11 0.34 -0.75 4.34 3.91 2didA12 ALA 34 HB3 0.02 0.07 -0.04 -0.04 1.41 1.42 2didA12 ILE 35 H -0.02 0.34 -0.17 -0.55 8.25 7.85 2didA12 ILE 35 HA 0.00 0.07 0.35 -0.75 4.18 3.85 2didA12 ILE 35 HB -0.00 0.01 0.10 -0.04 1.89 1.95 2didA12 ILE 35 HG12 -0.05 -0.00 0.13 -0.04 1.49 1.53 2didA12 ILE 35 HG13 -0.03 0.09 -0.28 -0.04 1.21 0.95 2didA12 ILE 35 HG23 -0.01 -0.02 0.08 -0.04 0.93 0.94 2didA12 ILE 35 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.76 2didA12 SER 36 H -0.05 0.03 -1.20 -0.55 8.46 6.69 2didA12 SER 36 HA -0.04 0.12 0.46 -0.75 4.49 4.27 2didA12 SER 36 HB2 -0.14 -0.02 0.12 -0.04 3.95 3.86 2didA12 SER 36 HB3 -0.08 0.28 0.15 -0.04 3.93 4.24 2didA12 HIS 37 H 0.03 0.41 -0.85 -0.55 8.41 7.45 2didA12 HIS 37 HA -0.05 -0.05 0.27 -0.75 4.63 4.05 2didA12 HIS 37 HB2 -0.05 -0.03 0.17 -0.04 3.26 3.32 2didA12 HIS 37 HB3 -0.03 0.03 0.05 -0.04 3.20 3.20 2didA12 HIS 37 HD2 -0.04 -0.05 0.10 -0.04 6.97 6.93 2didA12 HIS 37 HE1 -0.01 -0.04 -0.07 -0.04 7.75 7.60 2didA12 THR 38 H -0.13 0.12 -0.42 -0.55 8.28 7.29 2didA12 THR 38 HA -0.23 0.24 0.98 -0.75 4.39 4.63 2didA12 THR 38 HB -0.17 0.12 0.06 -0.04 4.32 4.29 2didA12 THR 38 HG23 -0.44 -0.04 -0.06 -0.04 1.22 0.64 2didA12 HIS 39 H -0.05 0.23 0.10 -0.55 8.41 8.15 2didA12 HIS 39 HA -0.09 0.19 0.84 -0.75 4.63 4.82 2didA12 HIS 39 HB2 -0.01 -0.03 -0.04 -0.04 3.26 3.13 2didA12 HIS 39 HB3 0.04 -0.04 0.06 -0.04 3.20 3.21 2didA12 HIS 39 HD2 -0.02 -0.03 -0.30 -0.04 6.97 6.58 2didA12 HIS 39 HE1 0.01 0.04 -0.12 -0.04 7.75 7.64 2didA12 ARG 40 H -0.08 0.11 -0.24 -0.55 8.46 7.71 2didA12 ARG 40 HA 0.01 0.15 0.54 -0.75 4.34 4.29 2didA12 ARG 40 HB2 -0.02 -0.07 0.04 -0.04 1.90 1.81 2didA12 ARG 40 HB3 -0.01 0.07 -0.06 -0.04 1.80 1.76 2didA12 ARG 40 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 2didA12 ARG 40 HG3 0.01 0.08 -0.13 -0.04 1.67 1.59 2didA12 ARG 40 HD2 0.03 -0.12 0.06 -0.04 3.22 3.15 2didA12 ARG 40 HD3 0.03 0.02 0.03 -0.04 3.22 3.25 2didA12 ALA 41 H -0.16 0.01 -0.15 -0.55 8.40 7.55 2didA12 ALA 41 HA -0.03 0.15 0.52 -0.75 4.34 4.22 2didA12 ALA 41 HB3 -0.14 0.01 0.01 -0.04 1.41 1.25 2didA12 HIS 42 H -0.21 -0.10 -0.36 -0.55 8.41 7.20 2didA12 HIS 42 HA 0.03 0.13 0.43 -0.75 4.63 4.47 2didA12 HIS 42 HB2 0.10 0.05 -0.05 -0.04 3.26 3.32 2didA12 HIS 42 HB3 0.06 -0.24 0.12 -0.04 3.20 3.09 2didA12 HIS 42 HD2 0.02 0.07 -0.11 -0.04 6.97 6.90 2didA12 HIS 42 HE1 -0.06 0.07 0.01 -0.04 7.75 7.73 2didA12 THR 43 H 0.15 -0.05 0.13 -0.55 8.28 7.97 2didA12 THR 43 HA 0.06 0.30 0.71 -0.75 4.39 4.70 2didA12 THR 43 HB 0.09 -0.20 0.30 -0.04 4.32 4.47 2didA12 THR 43 HG23 -0.05 0.04 -0.06 -0.04 1.22 1.11 2didA12 VAL 44 H 0.07 0.45 -0.01 -0.55 8.24 8.20 2didA12 VAL 44 HA 0.04 0.15 0.70 -0.75 4.13 4.26 2didA12 VAL 44 HB 0.05 0.08 0.10 -0.04 2.12 2.30 2didA12 VAL 44 HG13 0.02 -0.05 -0.22 -0.04 0.97 0.68 2didA12 VAL 44 HG23 0.06 -0.05 -0.10 -0.04 0.95 0.83 2didA12 VAL 45 H 0.16 0.76 0.40 -0.55 8.24 9.01 2didA12 VAL 45 HA 0.07 0.22 0.94 -0.75 4.13 4.62 2didA12 VAL 45 HB 0.10 0.07 0.01 -0.04 2.12 2.26 2didA12 VAL 45 HG13 0.13 0.00 -0.21 -0.04 0.97 0.85 2didA12 VAL 45 HG23 0.30 -0.00 -0.10 -0.04 0.95 1.10 2didA12 PRO 46 HA 0.05 0.21 0.65 -0.51 4.44 4.83 2didA12 PRO 46 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 2didA12 PRO 46 HB3 0.03 0.00 0.12 -0.04 2.02 2.12 2didA12 PRO 46 HG2 0.03 0.02 0.14 -0.04 2.03 2.17 2didA12 PRO 46 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 2didA12 PRO 46 HD2 0.05 0.09 0.23 -0.04 3.68 4.00 2didA12 PRO 46 HD3 0.04 0.17 0.21 -0.04 3.65 4.02 2didA12 LEU 47 H 0.04 0.29 -0.43 -0.55 8.37 7.73 2didA12 LEU 47 HA -0.00 0.09 0.43 -0.75 4.35 4.12 2didA12 LEU 47 HB2 0.03 -0.11 -0.11 -0.04 1.64 1.42 2didA12 LEU 47 HB3 -0.00 -0.01 -0.00 -0.04 1.64 1.59 2didA12 LEU 47 HG 0.10 0.02 -0.37 -0.04 1.64 1.34 2didA12 LEU 47 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 2didA12 LEU 47 HD23 -0.13 -0.00 -0.14 -0.04 0.89 0.58 2didA12 SER 48 H -0.00 0.33 0.11 -0.55 8.46 8.34 2didA12 SER 48 HA -0.00 0.13 0.94 -0.75 4.49 4.81 2didA12 SER 48 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 2didA12 SER 48 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.76 2didA12 GLY 49 H -0.01 0.16 0.06 -0.55 8.43 8.10 2didA12 GLY 49 HA2 -0.02 0.13 0.49 -0.51 4.01 4.10 2didA12 GLY 49 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 2didA12 PRO 50 HA -0.01 0.11 0.36 -0.51 4.44 4.40 2didA12 PRO 50 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 2didA12 PRO 50 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2didA12 PRO 50 HG2 -0.01 0.02 -0.00 -0.04 2.03 2.00 2didA12 PRO 50 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2didA12 PRO 50 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 2didA12 PRO 50 HD3 -0.02 0.19 0.20 -0.04 3.65 3.99 2didA12 SER 51 H -0.01 0.00 -0.71 -0.55 8.46 7.20 2didA12 SER 51 HA -0.00 0.14 0.74 -0.75 4.49 4.62 2didA12 SER 51 HB2 -0.01 -0.03 -0.00 -0.04 3.95 3.87 2didA12 SER 51 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 2didA12 SER 52 H -0.00 0.23 0.10 -0.55 8.46 8.24 2didA12 SER 52 HA -0.00 0.09 0.58 -0.75 4.49 4.41 2didA12 SER 52 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 2didA12 SER 52 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 2didA12 GLY 53 H 0.00 0.17 0.09 -0.55 8.43 8.14 2didA12 GLY 53 HA2 -0.00 0.14 0.26 -0.51 4.01 3.89 2didA12 GLY 53 HA3 0.00 0.04 0.20 -0.51 4.01 3.74