============================================================================= 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 3.101 1.230 16.995 -99.200 -91.000 HIS 15 0.900 -1.449 -5.213 19.795 -99.200 -91.000 PHE 21 1.000 4.260 -3.150 1.173 -99.200 -91.000 TYR 23 0.840 6.274 0.413 -2.976 -99.200 -91.000 HIS 37 0.900 8.688 2.065 8.600 -99.200 -91.000 HIS 39 0.900 13.932 10.646 11.666 -99.200 -91.000 HIS 42 0.900 13.233 2.398 5.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2difA12 GLY 1 HA2 -0.01 -0.09 0.23 -0.51 4.01 3.63 2difA12 GLY 1 HA3 -0.01 -0.03 0.14 -0.51 4.01 3.59 2difA12 SER 2 H -0.02 0.15 0.14 -0.55 8.46 8.19 2difA12 SER 2 HA -0.01 0.18 0.89 -0.75 4.49 4.80 2difA12 SER 2 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 2difA12 SER 2 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2difA12 SER 3 H -0.01 0.21 0.19 -0.55 8.46 8.31 2difA12 SER 3 HA -0.02 0.20 0.78 -0.75 4.49 4.70 2difA12 SER 3 HB2 -0.02 -0.06 0.11 -0.04 3.95 3.94 2difA12 SER 3 HB3 -0.02 0.06 -0.19 -0.04 3.93 3.73 2difA12 GLY 4 H -0.01 0.13 0.03 -0.55 8.43 8.04 2difA12 GLY 4 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 2difA12 GLY 4 HA3 -0.00 0.13 0.54 -0.51 4.01 4.16 2difA12 SER 5 H 0.01 0.22 0.12 -0.55 8.46 8.26 2difA12 SER 5 HA 0.01 0.09 0.60 -0.75 4.49 4.44 2difA12 SER 5 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 2difA12 SER 5 HB3 0.01 0.14 -0.17 -0.04 3.93 3.87 2difA12 SER 6 H 0.01 0.22 0.15 -0.55 8.46 8.30 2difA12 SER 6 HA 0.01 0.19 0.97 -0.75 4.49 4.91 2difA12 SER 6 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2difA12 SER 6 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.81 2difA12 GLY 7 H 0.01 0.29 0.14 -0.55 8.43 8.34 2difA12 GLY 7 HA2 0.01 0.14 0.45 -0.51 4.01 4.10 2difA12 GLY 7 HA3 0.02 -0.02 0.28 -0.51 4.01 3.77 2difA12 GLU 8 H 0.01 0.04 0.16 -0.55 8.60 8.27 2difA12 GLU 8 HA 0.01 0.26 0.95 -0.75 4.29 4.75 2difA12 GLU 8 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 2difA12 GLU 8 HB3 -0.00 0.04 0.05 -0.04 1.99 2.05 2difA12 GLU 8 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.32 2difA12 GLU 8 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 2difA12 SER 9 H 0.01 -0.05 0.10 -0.55 8.46 7.99 2difA12 SER 9 HA 0.01 0.18 0.64 -0.75 4.49 4.57 2difA12 SER 9 HB2 0.01 -0.04 0.12 -0.04 3.95 4.00 2difA12 SER 9 HB3 0.02 0.03 0.01 -0.04 3.93 3.94 2difA12 LEU 10 H 0.01 0.31 0.02 -0.55 8.37 8.17 2difA12 LEU 10 HA 0.03 0.23 0.60 -0.75 4.35 4.46 2difA12 LEU 10 HB2 0.04 0.06 -0.15 -0.04 1.64 1.55 2difA12 LEU 10 HB3 0.06 -0.00 -0.41 -0.04 1.64 1.25 2difA12 LEU 10 HG 0.03 -0.19 -0.68 -0.04 1.64 0.76 2difA12 LEU 10 HD13 0.06 0.04 -0.26 -0.04 0.93 0.73 2difA12 LEU 10 HD23 0.04 -0.03 -0.42 -0.04 0.89 0.44 2difA12 CYS 11 H 0.03 0.49 0.07 -0.55 8.50 8.54 2difA12 CYS 11 HA -0.01 0.21 0.40 -0.75 4.58 4.42 2difA12 CYS 11 HB2 0.09 0.15 0.18 -0.04 2.97 3.35 2difA12 CYS 11 HB3 0.05 -0.37 0.20 -0.04 2.97 2.80 2difA12 PRO 12 HA -0.23 0.17 0.42 -0.51 4.44 4.29 2difA12 PRO 12 HB2 -0.09 0.06 0.08 -0.04 2.28 2.29 2difA12 PRO 12 HB3 -0.07 0.08 0.15 -0.04 2.02 2.14 2difA12 PRO 12 HG2 -0.07 0.00 0.04 -0.04 2.03 1.96 2difA12 PRO 12 HG3 -0.04 0.10 0.10 -0.04 2.03 2.15 2difA12 PRO 12 HD2 -0.04 -0.03 0.26 -0.04 3.68 3.83 2difA12 PRO 12 HD3 -0.04 0.25 0.22 -0.04 3.65 4.04 2difA12 GLN 13 H -0.23 -0.24 -0.56 -0.55 8.47 6.89 2difA12 GLN 13 HA -0.17 0.32 0.90 -0.75 4.36 4.65 2difA12 GLN 13 HB2 -0.19 0.04 -0.10 -0.04 2.15 1.86 2difA12 GLN 13 HB3 -0.48 -0.12 0.03 -0.04 2.02 1.40 2difA12 GLN 13 HG2 -0.12 0.07 0.02 -0.04 2.40 2.33 2difA12 GLN 13 HG3 -0.23 -0.01 -0.05 -0.04 2.39 2.06 2difA12 GLN 13 HE21 -0.03 0.04 0.04 -0.04 6.97 6.98 2difA12 GLN 13 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2difA12 HIS 14 H -0.19 -0.11 0.04 -0.55 8.41 7.61 2difA12 HIS 14 HA 0.07 0.26 0.60 -0.75 4.63 4.80 2difA12 HIS 14 HB2 0.01 -0.15 0.10 -0.04 3.26 3.18 2difA12 HIS 14 HB3 0.03 0.06 0.08 -0.04 3.20 3.33 2difA12 HIS 14 HD2 0.03 0.11 -0.04 -0.04 6.97 7.02 2difA12 HIS 14 HE1 0.02 0.04 -0.03 -0.04 7.75 7.73 2difA12 HIS 15 H -0.15 0.07 -0.20 -0.55 8.41 7.58 2difA12 HIS 15 HA 0.03 0.21 0.15 -0.75 4.63 4.27 2difA12 HIS 15 HB2 0.03 0.18 -0.25 -0.04 3.26 3.18 2difA12 HIS 15 HB3 0.02 -0.05 0.11 -0.04 3.20 3.24 2difA12 HIS 15 HD2 0.01 -0.05 -0.08 -0.04 6.97 6.80 2difA12 HIS 15 HE1 -0.01 0.03 -0.10 -0.04 7.75 7.62 2difA12 GLU 16 H 0.10 -0.13 -0.28 -0.55 8.60 7.75 2difA12 GLU 16 HA 0.07 0.28 0.91 -0.75 4.29 4.79 2difA12 GLU 16 HB2 0.06 -0.19 0.02 -0.04 2.09 1.94 2difA12 GLU 16 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 2difA12 GLU 16 HG2 0.07 0.16 -0.11 -0.04 2.34 2.42 2difA12 GLU 16 HG3 0.10 0.09 -0.12 -0.04 2.34 2.37 2difA12 ALA 17 H 0.03 0.18 0.15 -0.55 8.40 8.21 2difA12 ALA 17 HA 0.03 0.19 0.46 -0.75 4.34 4.26 2difA12 ALA 17 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2difA12 LEU 18 H 0.02 0.65 0.27 -0.55 8.37 8.76 2difA12 LEU 18 HA 0.02 0.07 0.66 -0.75 4.35 4.35 2difA12 LEU 18 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 2difA12 LEU 18 HB3 0.03 0.04 -0.14 -0.04 1.64 1.53 2difA12 LEU 18 HG 0.02 0.00 -0.54 -0.04 1.64 1.09 2difA12 LEU 18 HD13 0.02 -0.01 -0.33 -0.04 0.93 0.56 2difA12 LEU 18 HD23 0.03 -0.02 -0.36 -0.04 0.89 0.50 2difA12 SER 19 H 0.01 0.23 0.02 -0.55 8.46 8.18 2difA12 SER 19 HA 0.01 0.11 0.86 -0.75 4.49 4.72 2difA12 SER 19 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2difA12 SER 19 HB3 0.01 0.02 0.16 -0.04 3.93 4.08 2difA12 LEU 20 H 0.03 0.35 -0.31 -0.55 8.37 7.89 2difA12 LEU 20 HA 0.04 0.15 0.51 -0.75 4.35 4.29 2difA12 LEU 20 HB2 -0.00 0.16 -0.29 -0.04 1.64 1.46 2difA12 LEU 20 HB3 -0.02 -0.06 -0.17 -0.04 1.64 1.36 2difA12 LEU 20 HG 0.01 0.02 -0.61 -0.04 1.64 1.02 2difA12 LEU 20 HD13 0.01 -0.04 -0.33 -0.04 0.93 0.53 2difA12 LEU 20 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 2difA12 PHE 21 H 0.06 0.31 0.10 -0.55 8.34 8.26 2difA12 PHE 21 HA -0.11 0.15 0.87 -0.75 4.62 4.78 2difA12 PHE 21 HB2 -0.11 0.00 -0.19 -0.04 3.15 2.81 2difA12 PHE 21 HB3 -0.17 0.06 0.02 -0.04 3.06 2.93 2difA12 PHE 21 HD2 -0.35 -0.08 -0.39 -0.04 7.28 6.41 2difA12 PHE 21 HE2 -0.33 0.05 -0.37 -0.04 7.38 6.70 2difA12 PHE 21 HZ -0.14 0.08 -0.18 -0.04 7.32 7.04 2difA12 CYS 22 H -0.59 0.60 0.19 -0.55 8.50 8.14 2difA12 CYS 22 HA -0.23 0.29 0.91 -0.75 4.58 4.80 2difA12 CYS 22 HB2 -0.55 -0.02 -0.00 -0.04 2.97 2.36 2difA12 CYS 22 HB3 -0.37 -0.05 0.13 -0.04 2.97 2.63 2difA12 TYR 23 H 0.01 0.48 0.27 -0.55 8.29 8.50 2difA12 TYR 23 HA -0.02 0.07 0.30 -0.75 4.56 4.15 2difA12 TYR 23 HB2 -0.03 -0.01 0.15 -0.04 3.06 3.13 2difA12 TYR 23 HB3 -0.01 0.04 -0.03 -0.04 2.98 2.95 2difA12 TYR 23 HD2 0.08 -0.00 -0.05 -0.04 7.15 7.14 2difA12 TYR 23 HE2 0.07 0.01 -0.06 -0.04 6.85 6.83 2difA12 GLU 24 H -0.09 0.12 -0.17 -0.55 8.60 7.92 2difA12 GLU 24 HA -0.09 0.12 0.43 -0.75 4.29 4.00 2difA12 GLU 24 HB2 -0.33 -0.08 0.15 -0.04 2.09 1.79 2difA12 GLU 24 HB3 -0.59 -0.05 0.05 -0.04 1.99 1.36 2difA12 GLU 24 HG2 -0.43 0.05 0.01 -0.04 2.34 1.94 2difA12 GLU 24 HG3 -0.25 0.03 -0.08 -0.04 2.34 1.99 2difA12 ASP 25 H -0.23 0.00 -0.15 -0.55 8.40 7.48 2difA12 ASP 25 HA -0.08 0.14 0.46 -0.75 4.63 4.40 2difA12 ASP 25 HB2 -0.15 -0.06 0.02 -0.04 2.71 2.49 2difA12 ASP 25 HB3 -0.03 0.02 0.09 -0.04 2.70 2.74 2difA12 GLN 26 H -0.24 0.14 -1.04 -0.55 8.47 6.78 2difA12 GLN 26 HA -0.29 -0.03 0.21 -0.75 4.36 3.49 2difA12 GLN 26 HB2 -0.01 0.02 -0.26 -0.04 2.15 1.85 2difA12 GLN 26 HB3 0.10 -0.08 0.20 -0.04 2.02 2.20 2difA12 GLN 26 HG2 0.03 0.39 0.11 -0.04 2.40 2.89 2difA12 GLN 26 HG3 0.05 -0.07 0.03 -0.04 2.39 2.36 2difA12 GLN 26 HE21 0.19 0.29 0.16 -0.04 6.97 7.58 2difA12 GLN 26 HE22 0.26 -0.10 0.01 -0.04 7.69 7.82 2difA12 GLU 27 H -0.71 0.15 -0.45 -0.55 8.60 7.04 2difA12 GLU 27 HA 0.10 0.16 0.75 -0.75 4.29 4.54 2difA12 GLU 27 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.07 2difA12 GLU 27 HB3 -0.05 0.26 -0.13 -0.04 1.99 2.03 2difA12 GLU 27 HG2 -0.15 -0.07 -0.15 -0.04 2.34 1.93 2difA12 GLU 27 HG3 -0.12 -0.10 -0.44 -0.04 2.34 1.64 2difA12 ALA 28 H 0.08 0.19 0.15 -0.55 8.40 8.27 2difA12 ALA 28 HA 0.11 0.17 0.98 -0.75 4.34 4.84 2difA12 ALA 28 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 2difA12 VAL 29 H -0.02 0.37 -0.04 -0.55 8.24 8.01 2difA12 VAL 29 HA 0.02 0.18 0.85 -0.75 4.13 4.42 2difA12 VAL 29 HB 0.03 -0.10 0.05 -0.04 2.12 2.05 2difA12 VAL 29 HG13 -0.08 0.06 -0.28 -0.04 0.97 0.63 2difA12 VAL 29 HG23 -0.18 -0.01 -0.25 -0.04 0.95 0.47 2difA12 CYS 30 H 0.06 0.07 0.12 -0.55 8.50 8.21 2difA12 CYS 30 HA 0.02 0.22 0.83 -0.75 4.58 4.89 2difA12 CYS 30 HB2 0.01 0.08 0.10 -0.04 2.97 3.11 2difA12 CYS 30 HB3 0.06 0.06 0.03 -0.04 2.97 3.07 2difA12 LEU 31 H -0.00 0.26 0.14 -0.55 8.37 8.22 2difA12 LEU 31 HA 0.00 0.13 0.31 -0.75 4.35 4.03 2difA12 LEU 31 HB2 -0.02 -0.09 0.15 -0.04 1.64 1.63 2difA12 LEU 31 HB3 -0.01 0.10 0.04 -0.04 1.64 1.73 2difA12 LEU 31 HG -0.00 -0.02 0.15 -0.04 1.64 1.73 2difA12 LEU 31 HD13 -0.00 0.03 0.04 -0.04 0.93 0.95 2difA12 LEU 31 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2difA12 ILE 32 H -0.08 0.11 -0.05 -0.55 8.25 7.68 2difA12 ILE 32 HA -0.07 0.11 0.31 -0.75 4.18 3.78 2difA12 ILE 32 HB -0.45 -0.13 0.04 -0.04 1.89 1.31 2difA12 ILE 32 HG12 -0.10 0.09 0.04 -0.04 1.49 1.47 2difA12 ILE 32 HG13 -0.10 -0.08 0.09 -0.04 1.21 1.08 2difA12 ILE 32 HG23 -0.22 0.03 -0.14 -0.04 0.93 0.57 2difA12 ILE 32 HD13 -0.18 0.02 0.02 -0.04 0.88 0.69 2difA12 CYS 33 H -0.09 -0.03 -0.39 -0.55 8.50 7.43 2difA12 CYS 33 HA 0.10 0.05 0.32 -0.75 4.58 4.29 2difA12 CYS 33 HB2 0.09 0.03 0.11 -0.04 2.97 3.16 2difA12 CYS 33 HB3 0.26 0.04 -0.07 -0.04 2.97 3.17 2difA12 ALA 34 H 0.06 0.51 -0.20 -0.55 8.40 8.23 2difA12 ALA 34 HA 0.14 -0.09 0.28 -0.75 4.34 3.90 2difA12 ALA 34 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 2difA12 ILE 35 H 0.04 0.37 -0.26 -0.55 8.25 7.85 2difA12 ILE 35 HA 0.04 -0.01 0.30 -0.75 4.18 3.75 2difA12 ILE 35 HB 0.01 0.11 0.11 -0.04 1.89 2.08 2difA12 ILE 35 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.45 2difA12 ILE 35 HG13 0.00 0.03 0.08 -0.04 1.21 1.28 2difA12 ILE 35 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.79 2difA12 ILE 35 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.82 2difA12 SER 36 H 0.05 0.45 -0.23 -0.55 8.46 8.19 2difA12 SER 36 HA 0.05 0.05 0.46 -0.75 4.49 4.29 2difA12 SER 36 HB2 -0.08 0.07 0.18 -0.04 3.95 4.08 2difA12 SER 36 HB3 -0.12 -0.03 0.01 -0.04 3.93 3.75 2difA12 HIS 37 H 0.08 0.30 -0.00 -0.55 8.41 8.24 2difA12 HIS 37 HA -0.05 0.02 0.35 -0.75 4.63 4.19 2difA12 HIS 37 HB2 0.05 0.02 0.11 -0.04 3.26 3.40 2difA12 HIS 37 HB3 0.13 -0.03 -0.11 -0.04 3.20 3.14 2difA12 HIS 37 HD2 0.03 0.06 -0.51 -0.04 6.97 6.51 2difA12 HIS 37 HE1 0.05 0.03 -0.07 -0.04 7.75 7.72 2difA12 THR 38 H 0.17 0.60 0.01 -0.55 8.28 8.50 2difA12 THR 38 HA 0.10 0.08 0.35 -0.75 4.39 4.16 2difA12 THR 38 HB 0.07 -0.02 0.01 -0.04 4.32 4.33 2difA12 THR 38 HG23 0.07 -0.04 -0.02 -0.04 1.22 1.19 2difA12 HIS 39 H 0.12 0.29 -0.80 -0.55 8.41 7.47 2difA12 HIS 39 HA -0.01 0.02 0.58 -0.75 4.63 4.47 2difA12 HIS 39 HB2 -0.01 0.00 0.16 -0.04 3.26 3.37 2difA12 HIS 39 HB3 -0.04 0.22 0.27 -0.04 3.20 3.61 2difA12 HIS 39 HD2 -0.02 -0.01 0.12 -0.04 6.97 7.02 2difA12 HIS 39 HE1 -0.03 -0.04 -0.02 -0.04 7.75 7.62 2difA12 ARG 40 H -0.09 0.53 0.09 -0.55 8.46 8.43 2difA12 ARG 40 HA -0.33 0.08 0.58 -0.75 4.34 3.91 2difA12 ARG 40 HB2 -0.41 0.01 0.15 -0.04 1.90 1.61 2difA12 ARG 40 HB3 -0.50 -0.06 0.16 -0.04 1.80 1.36 2difA12 ARG 40 HG2 -0.30 0.01 0.02 -0.04 1.67 1.35 2difA12 ARG 40 HG3 -0.23 0.06 -0.00 -0.04 1.67 1.45 2difA12 ARG 40 HD2 -0.29 -0.01 0.01 -0.04 3.22 2.89 2difA12 ARG 40 HD3 -0.17 -0.02 -0.01 -0.04 3.22 2.98 2difA12 ALA 41 H -0.04 0.24 -1.01 -0.55 8.40 7.04 2difA12 ALA 41 HA 0.03 0.07 0.22 -0.75 4.34 3.91 2difA12 ALA 41 HB3 0.01 -0.00 0.02 -0.04 1.41 1.39 2difA12 HIS 42 H 0.12 0.40 -0.31 -0.55 8.41 8.08 2difA12 HIS 42 HA 0.03 0.15 0.77 -0.75 4.63 4.83 2difA12 HIS 42 HB2 0.13 0.03 -0.09 -0.04 3.26 3.29 2difA12 HIS 42 HB3 0.11 -0.10 -0.19 -0.04 3.20 2.98 2difA12 HIS 42 HD2 0.01 0.20 -0.24 -0.04 6.97 6.90 2difA12 HIS 42 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 2difA12 THR 43 H 0.04 0.12 0.12 -0.55 8.28 8.02 2difA12 THR 43 HA 0.07 0.16 0.54 -0.75 4.39 4.41 2difA12 THR 43 HB 0.08 -0.15 0.18 -0.04 4.32 4.39 2difA12 THR 43 HG23 0.02 0.03 -0.10 -0.04 1.22 1.12 2difA12 VAL 44 H 0.08 0.31 0.20 -0.55 8.24 8.28 2difA12 VAL 44 HA 0.03 0.29 0.95 -0.75 4.13 4.64 2difA12 VAL 44 HB 0.02 0.04 -0.00 -0.04 2.12 2.14 2difA12 VAL 44 HG13 -0.07 -0.03 -0.35 -0.04 0.97 0.47 2difA12 VAL 44 HG23 -0.08 0.05 -0.46 -0.04 0.95 0.42 2difA12 VAL 45 H 0.11 0.61 0.29 -0.55 8.24 8.69 2difA12 VAL 45 HA 0.08 0.24 0.92 -0.75 4.13 4.61 2difA12 VAL 45 HB 0.11 0.11 -0.01 -0.04 2.12 2.29 2difA12 VAL 45 HG13 0.22 -0.02 -0.24 -0.04 0.97 0.89 2difA12 VAL 45 HG23 0.18 0.02 -0.15 -0.04 0.95 0.96 2difA12 PRO 46 HA 0.03 0.09 0.42 -0.51 4.44 4.47 2difA12 PRO 46 HB2 0.02 0.02 -0.08 -0.04 2.28 2.20 2difA12 PRO 46 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 2difA12 PRO 46 HG2 0.03 0.09 0.04 -0.04 2.03 2.14 2difA12 PRO 46 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 2difA12 PRO 46 HD2 0.06 0.10 0.19 -0.04 3.68 3.98 2difA12 PRO 46 HD3 0.04 0.14 0.18 -0.04 3.65 3.97 2difA12 LEU 47 H 0.02 -0.01 -0.11 -0.55 8.37 7.73 2difA12 LEU 47 HA -0.03 0.26 0.71 -0.75 4.35 4.54 2difA12 LEU 47 HB2 -0.01 -0.07 0.01 -0.04 1.64 1.53 2difA12 LEU 47 HB3 -0.07 0.04 -0.09 -0.04 1.64 1.48 2difA12 LEU 47 HG -0.20 0.03 -0.08 -0.04 1.64 1.35 2difA12 LEU 47 HD13 -0.07 0.05 -0.29 -0.04 0.93 0.58 2difA12 LEU 47 HD23 -0.47 -0.00 -0.12 -0.04 0.89 0.25 2difA12 SER 48 H -0.00 0.03 0.09 -0.55 8.46 8.03 2difA12 SER 48 HA -0.01 0.04 0.31 -0.75 4.49 4.08 2difA12 SER 48 HB2 0.00 0.09 0.17 -0.04 3.95 4.17 2difA12 SER 48 HB3 0.00 -0.06 0.04 -0.04 3.93 3.87 2difA12 GLY 49 H 0.00 -0.12 -0.94 -0.55 8.43 6.83 2difA12 GLY 49 HA2 -0.00 0.17 0.86 -0.51 4.01 4.53 2difA12 GLY 49 HA3 0.00 -0.05 0.15 -0.51 4.01 3.61 2difA12 PRO 50 HA -0.00 0.07 0.47 -0.51 4.44 4.47 2difA12 PRO 50 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2difA12 PRO 50 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2difA12 PRO 50 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 2difA12 PRO 50 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 2difA12 PRO 50 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2difA12 PRO 50 HD3 -0.00 0.16 0.20 -0.04 3.65 3.97 2difA12 SER 51 H 0.01 0.25 0.27 -0.55 8.46 8.43 2difA12 SER 51 HA 0.01 0.07 0.57 -0.75 4.49 4.39 2difA12 SER 51 HB2 0.03 -0.07 0.11 -0.04 3.95 3.98 2difA12 SER 51 HB3 0.02 0.11 -0.28 -0.04 3.93 3.74 2difA12 SER 52 H 0.02 0.29 0.19 -0.55 8.46 8.41 2difA12 SER 52 HA 0.02 0.11 0.64 -0.75 4.49 4.50 2difA12 SER 52 HB2 0.01 0.01 -0.05 -0.04 3.95 3.88 2difA12 SER 52 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 2difA12 GLY 53 H 0.02 0.14 0.05 -0.55 8.43 8.09 2difA12 GLY 53 HA2 0.01 0.17 0.40 -0.51 4.01 4.09 2difA12 GLY 53 HA3 0.01 0.05 0.20 -0.51 4.01 3.76