============================================================================= 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 3.311 0.959 17.086 -99.200 -91.000 HIS 15 0.900 -2.294 -5.994 18.981 -99.200 -91.000 PHE 21 1.000 3.941 -3.381 1.848 -99.200 -91.000 TYR 23 0.840 6.074 -0.023 -2.543 -99.200 -91.000 HIS 37 0.900 9.148 1.981 8.871 -99.200 -91.000 HIS 39 0.900 12.854 12.249 11.313 -99.200 -91.000 HIS 42 0.900 12.964 2.588 5.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2difA16 GLY 1 HA2 0.00 -0.12 0.21 -0.51 4.01 3.59 2difA16 GLY 1 HA3 0.00 0.00 0.12 -0.51 4.01 3.62 2difA16 SER 2 H 0.00 0.02 0.09 -0.55 8.46 8.03 2difA16 SER 2 HA 0.00 0.24 0.93 -0.75 4.49 4.90 2difA16 SER 2 HB2 0.00 -0.10 0.16 -0.04 3.95 3.97 2difA16 SER 2 HB3 0.00 -0.01 0.01 -0.04 3.93 3.88 2difA16 SER 3 H -0.00 0.03 0.17 -0.55 8.46 8.11 2difA16 SER 3 HA 0.00 0.16 0.76 -0.75 4.49 4.66 2difA16 SER 3 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 2difA16 SER 3 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 2difA16 GLY 4 H -0.00 0.07 0.03 -0.55 8.43 7.98 2difA16 GLY 4 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 2difA16 GLY 4 HA3 -0.00 0.22 0.73 -0.51 4.01 4.45 2difA16 SER 5 H -0.00 0.05 0.13 -0.55 8.46 8.09 2difA16 SER 5 HA -0.00 -0.00 0.39 -0.75 4.49 4.12 2difA16 SER 5 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.02 2difA16 SER 5 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94 2difA16 SER 6 H -0.00 0.08 0.21 -0.55 8.46 8.20 2difA16 SER 6 HA -0.00 0.19 0.81 -0.75 4.49 4.73 2difA16 SER 6 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2difA16 SER 6 HB3 0.00 0.10 0.05 -0.04 3.93 4.04 2difA16 GLY 7 H -0.00 0.18 0.09 -0.55 8.43 8.15 2difA16 GLY 7 HA2 -0.01 0.12 0.57 -0.51 4.01 4.19 2difA16 GLY 7 HA3 -0.01 0.03 0.35 -0.51 4.01 3.87 2difA16 GLU 8 H -0.00 0.37 0.12 -0.55 8.60 8.54 2difA16 GLU 8 HA 0.00 0.14 0.90 -0.75 4.29 4.58 2difA16 GLU 8 HB2 0.00 0.05 0.10 -0.04 2.09 2.19 2difA16 GLU 8 HB3 0.00 -0.01 -0.06 -0.04 1.99 1.88 2difA16 GLU 8 HG2 0.01 0.01 -0.08 -0.04 2.34 2.23 2difA16 GLU 8 HG3 0.00 -0.04 -0.40 -0.04 2.34 1.86 2difA16 SER 9 H -0.00 0.22 0.02 -0.55 8.46 8.16 2difA16 SER 9 HA -0.01 0.21 0.94 -0.75 4.49 4.88 2difA16 SER 9 HB2 -0.01 0.02 -0.12 -0.04 3.95 3.80 2difA16 SER 9 HB3 -0.00 -0.05 0.15 -0.04 3.93 3.99 2difA16 LEU 10 H -0.04 0.30 0.04 -0.55 8.37 8.13 2difA16 LEU 10 HA -0.01 0.26 0.73 -0.75 4.35 4.58 2difA16 LEU 10 HB2 -0.07 0.05 -0.13 -0.04 1.64 1.44 2difA16 LEU 10 HB3 0.00 -0.08 -0.44 -0.04 1.64 1.08 2difA16 LEU 10 HG 0.00 -0.15 -0.68 -0.04 1.64 0.78 2difA16 LEU 10 HD13 0.05 0.02 -0.14 -0.04 0.93 0.81 2difA16 LEU 10 HD23 0.03 0.04 -0.33 -0.04 0.89 0.59 2difA16 CYS 11 H 0.01 0.51 0.12 -0.55 8.50 8.60 2difA16 CYS 11 HA -0.01 0.22 0.39 -0.75 4.58 4.42 2difA16 CYS 11 HB2 0.08 0.13 0.16 -0.04 2.97 3.30 2difA16 CYS 11 HB3 0.11 -0.34 0.17 -0.04 2.97 2.88 2difA16 PRO 12 HA -0.21 0.18 0.44 -0.51 4.44 4.34 2difA16 PRO 12 HB2 -0.04 0.05 0.12 -0.04 2.28 2.37 2difA16 PRO 12 HB3 -0.06 0.08 0.17 -0.04 2.02 2.17 2difA16 PRO 12 HG2 -0.03 -0.00 0.04 -0.04 2.03 2.00 2difA16 PRO 12 HG3 -0.02 0.10 0.11 -0.04 2.03 2.18 2difA16 PRO 12 HD2 -0.01 -0.03 0.27 -0.04 3.68 3.87 2difA16 PRO 12 HD3 -0.04 0.25 0.22 -0.04 3.65 4.05 2difA16 GLN 13 H -0.06 -0.28 -0.66 -0.55 8.47 6.92 2difA16 GLN 13 HA -0.01 0.30 0.87 -0.75 4.36 4.77 2difA16 GLN 13 HB2 -0.11 0.08 -0.12 -0.04 2.15 1.96 2difA16 GLN 13 HB3 -0.32 -0.13 0.02 -0.04 2.02 1.56 2difA16 GLN 13 HG2 -0.32 -0.02 -0.06 -0.04 2.40 1.95 2difA16 GLN 13 HG3 -0.33 0.02 -0.17 -0.04 2.39 1.87 2difA16 GLN 13 HE21 -0.07 -0.04 -0.02 -0.04 6.97 6.79 2difA16 GLN 13 HE22 -0.04 0.03 0.01 -0.04 7.69 7.64 2difA16 HIS 14 H -0.02 -0.13 0.04 -0.55 8.41 7.76 2difA16 HIS 14 HA 0.07 0.30 0.72 -0.75 4.63 4.97 2difA16 HIS 14 HB2 0.03 -0.16 0.10 -0.04 3.26 3.19 2difA16 HIS 14 HB3 0.04 0.06 0.12 -0.04 3.20 3.38 2difA16 HIS 14 HD2 0.03 0.10 -0.04 -0.04 6.97 7.01 2difA16 HIS 14 HE1 0.03 0.04 -0.05 -0.04 7.75 7.73 2difA16 HIS 15 H 0.08 0.14 -0.21 -0.55 8.41 7.88 2difA16 HIS 15 HA 0.03 0.19 0.17 -0.75 4.63 4.26 2difA16 HIS 15 HB2 0.02 0.06 -0.36 -0.04 3.26 2.94 2difA16 HIS 15 HB3 0.02 -0.03 0.14 -0.04 3.20 3.29 2difA16 HIS 15 HD2 -0.01 -0.02 -0.41 -0.04 6.97 6.48 2difA16 HIS 15 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 2difA16 GLU 16 H 0.10 -0.17 -0.40 -0.55 8.60 7.58 2difA16 GLU 16 HA 0.06 0.29 0.94 -0.75 4.29 4.83 2difA16 GLU 16 HB2 0.07 -0.18 0.01 -0.04 2.09 1.96 2difA16 GLU 16 HB3 0.03 -0.01 0.05 -0.04 1.99 2.01 2difA16 GLU 16 HG2 0.08 0.34 -0.07 -0.04 2.34 2.65 2difA16 GLU 16 HG3 0.03 -0.08 0.04 -0.04 2.34 2.28 2difA16 ALA 17 H 0.03 0.17 0.17 -0.55 8.40 8.22 2difA16 ALA 17 HA 0.01 0.21 0.46 -0.75 4.34 4.27 2difA16 ALA 17 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 2difA16 LEU 18 H 0.01 0.54 0.25 -0.55 8.37 8.63 2difA16 LEU 18 HA 0.01 0.02 0.71 -0.75 4.35 4.33 2difA16 LEU 18 HB2 0.01 0.05 0.12 -0.04 1.64 1.78 2difA16 LEU 18 HB3 0.02 0.08 -0.03 -0.04 1.64 1.68 2difA16 LEU 18 HG 0.00 0.08 -0.25 -0.04 1.64 1.43 2difA16 LEU 18 HD13 0.00 0.01 -0.42 -0.04 0.93 0.48 2difA16 LEU 18 HD23 0.01 -0.02 -0.37 -0.04 0.89 0.47 2difA16 SER 19 H 0.01 0.26 0.05 -0.55 8.46 8.23 2difA16 SER 19 HA 0.01 0.16 0.71 -0.75 4.49 4.62 2difA16 SER 19 HB2 0.01 -0.00 0.09 -0.04 3.95 4.00 2difA16 SER 19 HB3 0.01 -0.01 0.19 -0.04 3.93 4.08 2difA16 LEU 20 H 0.02 0.22 -0.36 -0.55 8.37 7.70 2difA16 LEU 20 HA 0.05 0.22 0.76 -0.75 4.35 4.62 2difA16 LEU 20 HB2 -0.01 0.02 -0.19 -0.04 1.64 1.42 2difA16 LEU 20 HB3 -0.00 -0.04 -0.14 -0.04 1.64 1.42 2difA16 LEU 20 HG 0.01 -0.07 -0.49 -0.04 1.64 1.05 2difA16 LEU 20 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.70 2difA16 LEU 20 HD23 0.03 0.05 -0.27 -0.04 0.89 0.66 2difA16 PHE 21 H 0.09 0.37 0.15 -0.55 8.34 8.40 2difA16 PHE 21 HA -0.08 -0.03 0.87 -0.75 4.62 4.62 2difA16 PHE 21 HB2 -0.09 0.03 -0.17 -0.04 3.15 2.88 2difA16 PHE 21 HB3 -0.12 0.05 -0.01 -0.04 3.06 2.94 2difA16 PHE 21 HD2 -0.30 -0.11 -0.35 -0.04 7.28 6.48 2difA16 PHE 21 HE2 -0.32 -0.02 -0.31 -0.04 7.38 6.68 2difA16 PHE 21 HZ -0.13 0.07 -0.23 -0.04 7.32 6.99 2difA16 CYS 22 H -0.54 0.36 0.21 -0.55 8.50 7.97 2difA16 CYS 22 HA -0.13 0.23 0.78 -0.75 4.58 4.71 2difA16 CYS 22 HB2 -0.34 -0.03 0.02 -0.04 2.97 2.57 2difA16 CYS 22 HB3 -0.30 -0.00 0.06 -0.04 2.97 2.69 2difA16 TYR 23 H 0.12 0.62 0.31 -0.55 8.29 8.79 2difA16 TYR 23 HA 0.02 0.16 0.53 -0.75 4.56 4.52 2difA16 TYR 23 HB2 0.01 -0.02 0.14 -0.04 3.06 3.15 2difA16 TYR 23 HB3 0.03 0.04 -0.02 -0.04 2.98 2.98 2difA16 TYR 23 HD2 0.09 -0.01 -0.06 -0.04 7.15 7.13 2difA16 TYR 23 HE2 0.09 0.01 -0.06 -0.04 6.85 6.85 2difA16 GLU 24 H 0.07 0.11 0.10 -0.55 8.60 8.33 2difA16 GLU 24 HA 0.01 0.14 0.42 -0.75 4.29 4.10 2difA16 GLU 24 HB2 -0.02 -0.11 0.14 -0.04 2.09 2.06 2difA16 GLU 24 HB3 -0.13 0.09 -0.02 -0.04 1.99 1.89 2difA16 GLU 24 HG2 -0.12 -0.14 0.16 -0.04 2.34 2.20 2difA16 GLU 24 HG3 -0.55 0.11 0.09 -0.04 2.34 1.94 2difA16 ASP 25 H 0.04 0.00 -0.24 -0.55 8.40 7.66 2difA16 ASP 25 HA 0.03 0.19 0.52 -0.75 4.63 4.62 2difA16 ASP 25 HB2 -0.01 -0.07 -0.04 -0.04 2.71 2.56 2difA16 ASP 25 HB3 0.03 0.04 0.07 -0.04 2.70 2.79 2difA16 GLN 26 H -0.10 0.06 -1.06 -0.55 8.47 6.82 2difA16 GLN 26 HA -0.12 0.07 0.31 -0.75 4.36 3.86 2difA16 GLN 26 HB2 0.04 0.03 -0.27 -0.04 2.15 1.90 2difA16 GLN 26 HB3 0.13 -0.07 0.19 -0.04 2.02 2.23 2difA16 GLN 26 HG2 0.06 0.31 0.01 -0.04 2.40 2.75 2difA16 GLN 26 HG3 0.07 -0.08 -0.00 -0.04 2.39 2.34 2difA16 GLN 26 HE21 0.19 0.24 0.12 -0.04 6.97 7.47 2difA16 GLN 26 HE22 0.28 -0.11 0.04 -0.04 7.69 7.87 2difA16 GLU 27 H -0.51 0.05 -0.51 -0.55 8.60 7.08 2difA16 GLU 27 HA 0.09 0.19 0.85 -0.75 4.29 4.67 2difA16 GLU 27 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.07 2difA16 GLU 27 HB3 -0.03 0.24 -0.11 -0.04 1.99 2.05 2difA16 GLU 27 HG2 -0.10 -0.10 -0.16 -0.04 2.34 1.94 2difA16 GLU 27 HG3 -0.13 -0.08 -0.45 -0.04 2.34 1.64 2difA16 ALA 28 H 0.08 0.18 0.15 -0.55 8.40 8.26 2difA16 ALA 28 HA 0.14 0.10 0.86 -0.75 4.34 4.68 2difA16 ALA 28 HB3 0.12 0.02 0.08 -0.04 1.41 1.60 2difA16 VAL 29 H -0.04 0.41 0.17 -0.55 8.24 8.24 2difA16 VAL 29 HA -0.03 0.15 0.87 -0.75 4.13 4.37 2difA16 VAL 29 HB -0.13 -0.10 0.05 -0.04 2.12 1.90 2difA16 VAL 29 HG13 -0.24 0.07 -0.31 -0.04 0.97 0.45 2difA16 VAL 29 HG23 -0.23 -0.02 -0.22 -0.04 0.95 0.44 2difA16 CYS 30 H 0.01 0.07 0.15 -0.55 8.50 8.19 2difA16 CYS 30 HA -0.01 0.24 0.77 -0.75 4.58 4.84 2difA16 CYS 30 HB2 -0.00 0.10 0.07 -0.04 2.97 3.09 2difA16 CYS 30 HB3 0.04 0.04 0.03 -0.04 2.97 3.03 2difA16 LEU 31 H -0.02 0.30 0.18 -0.55 8.37 8.28 2difA16 LEU 31 HA -0.02 0.10 0.31 -0.75 4.35 3.99 2difA16 LEU 31 HB2 -0.01 0.07 0.12 -0.04 1.64 1.77 2difA16 LEU 31 HB3 -0.02 -0.04 0.16 -0.04 1.64 1.69 2difA16 LEU 31 HG -0.02 0.01 -0.38 -0.04 1.64 1.21 2difA16 LEU 31 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.88 2difA16 LEU 31 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 2difA16 ILE 32 H -0.09 0.07 -0.16 -0.55 8.25 7.52 2difA16 ILE 32 HA -0.08 0.13 0.33 -0.75 4.18 3.80 2difA16 ILE 32 HB -0.46 -0.11 0.03 -0.04 1.89 1.30 2difA16 ILE 32 HG12 -0.10 0.09 0.03 -0.04 1.49 1.47 2difA16 ILE 32 HG13 -0.10 -0.11 0.07 -0.04 1.21 1.04 2difA16 ILE 32 HG23 -0.25 0.03 -0.05 -0.04 0.93 0.61 2difA16 ILE 32 HD13 -0.14 0.01 0.03 -0.04 0.88 0.74 2difA16 CYS 33 H -0.11 -0.02 -0.34 -0.55 8.50 7.48 2difA16 CYS 33 HA 0.06 0.08 0.36 -0.75 4.58 4.33 2difA16 CYS 33 HB2 -0.02 0.04 0.16 -0.04 2.97 3.11 2difA16 CYS 33 HB3 0.02 0.05 -0.04 -0.04 2.97 2.95 2difA16 ALA 34 H -0.04 0.51 -0.13 -0.55 8.40 8.19 2difA16 ALA 34 HA -0.04 -0.07 0.24 -0.75 4.34 3.72 2difA16 ALA 34 HB3 -0.02 0.05 -0.04 -0.04 1.41 1.36 2difA16 ILE 35 H 0.01 0.40 -0.41 -0.55 8.25 7.70 2difA16 ILE 35 HA 0.03 -0.01 0.29 -0.75 4.18 3.74 2difA16 ILE 35 HB 0.01 0.24 0.15 -0.04 1.89 2.25 2difA16 ILE 35 HG12 0.00 -0.04 0.03 -0.04 1.49 1.44 2difA16 ILE 35 HG13 -0.01 0.16 0.06 -0.04 1.21 1.38 2difA16 ILE 35 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.81 2difA16 ILE 35 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.80 2difA16 SER 36 H 0.07 0.44 -0.16 -0.55 8.46 8.26 2difA16 SER 36 HA 0.05 0.05 0.47 -0.75 4.49 4.32 2difA16 SER 36 HB2 -0.07 -0.02 0.01 -0.04 3.95 3.83 2difA16 SER 36 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 2difA16 HIS 37 H 0.21 0.30 -0.04 -0.55 8.41 8.34 2difA16 HIS 37 HA -0.26 0.02 0.31 -0.75 4.63 3.95 2difA16 HIS 37 HB2 -0.01 0.02 0.08 -0.04 3.26 3.31 2difA16 HIS 37 HB3 0.01 -0.04 -0.10 -0.04 3.20 3.03 2difA16 HIS 37 HD2 -0.05 0.19 -0.22 -0.04 6.97 6.84 2difA16 HIS 37 HE1 -0.06 0.02 -0.07 -0.04 7.75 7.59 2difA16 THR 38 H 0.14 0.62 -0.05 -0.55 8.28 8.44 2difA16 THR 38 HA 0.11 0.10 0.37 -0.75 4.39 4.22 2difA16 THR 38 HB 0.04 -0.03 -0.01 -0.04 4.32 4.28 2difA16 THR 38 HG23 0.05 -0.03 -0.03 -0.04 1.22 1.17 2difA16 HIS 39 H 0.14 0.36 -0.55 -0.55 8.41 7.83 2difA16 HIS 39 HA 0.02 -0.01 0.48 -0.75 4.63 4.37 2difA16 HIS 39 HB2 0.00 0.16 0.24 -0.04 3.26 3.63 2difA16 HIS 39 HB3 -0.01 0.06 0.13 -0.04 3.20 3.33 2difA16 HIS 39 HD2 0.01 0.00 0.14 -0.04 6.97 7.07 2difA16 HIS 39 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68 2difA16 ARG 40 H 0.09 0.57 -0.05 -0.55 8.46 8.53 2difA16 ARG 40 HA 0.08 0.08 0.61 -0.75 4.34 4.36 2difA16 ARG 40 HB2 -0.07 -0.00 0.10 -0.04 1.90 1.89 2difA16 ARG 40 HB3 0.07 -0.06 0.15 -0.04 1.80 1.92 2difA16 ARG 40 HG2 -0.06 0.07 -0.04 -0.04 1.67 1.59 2difA16 ARG 40 HG3 -0.19 -0.10 -0.06 -0.04 1.67 1.28 2difA16 ARG 40 HD2 -0.05 -0.04 0.00 -0.04 3.22 3.09 2difA16 ARG 40 HD3 -0.04 0.05 -0.01 -0.04 3.22 3.18 2difA16 ALA 41 H 0.13 0.35 -0.84 -0.55 8.40 7.49 2difA16 ALA 41 HA 0.08 0.07 0.27 -0.75 4.34 4.00 2difA16 ALA 41 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 2difA16 HIS 42 H 0.23 0.31 -0.26 -0.55 8.41 8.14 2difA16 HIS 42 HA 0.05 0.14 0.76 -0.75 4.63 4.82 2difA16 HIS 42 HB2 0.14 -0.01 -0.31 -0.04 3.26 3.04 2difA16 HIS 42 HB3 0.15 -0.09 -0.19 -0.04 3.20 3.03 2difA16 HIS 42 HD2 0.01 0.32 -0.36 -0.04 6.97 6.90 2difA16 HIS 42 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.64 2difA16 THR 43 H 0.02 0.10 0.16 -0.55 8.28 8.02 2difA16 THR 43 HA 0.07 0.17 0.57 -0.75 4.39 4.44 2difA16 THR 43 HB 0.08 -0.16 0.18 -0.04 4.32 4.38 2difA16 THR 43 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 2difA16 VAL 44 H 0.09 0.31 0.21 -0.55 8.24 8.30 2difA16 VAL 44 HA 0.12 0.22 0.82 -0.75 4.13 4.53 2difA16 VAL 44 HB 0.04 0.04 -0.04 -0.04 2.12 2.12 2difA16 VAL 44 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 2difA16 VAL 44 HG23 0.02 0.04 -0.41 -0.04 0.95 0.55 2difA16 VAL 45 H 0.16 0.46 0.24 -0.55 8.24 8.56 2difA16 VAL 45 HA 0.10 0.22 0.91 -0.75 4.13 4.60 2difA16 VAL 45 HB 0.13 0.14 0.06 -0.04 2.12 2.42 2difA16 VAL 45 HG13 0.22 -0.01 -0.20 -0.04 0.97 0.94 2difA16 VAL 45 HG23 0.28 0.02 -0.12 -0.04 0.95 1.08 2difA16 PRO 46 HA 0.04 0.25 0.65 -0.51 4.44 4.87 2difA16 PRO 46 HB2 0.02 -0.10 -0.00 -0.04 2.28 2.16 2difA16 PRO 46 HB3 0.02 0.03 0.13 -0.04 2.02 2.17 2difA16 PRO 46 HG2 0.03 0.25 0.17 -0.04 2.03 2.44 2difA16 PRO 46 HG3 0.03 0.02 0.08 -0.04 2.03 2.11 2difA16 PRO 46 HD2 0.06 0.15 0.24 -0.04 3.68 4.09 2difA16 PRO 46 HD3 0.05 0.12 0.19 -0.04 3.65 3.96 2difA16 LEU 47 H 0.03 0.26 -0.05 -0.55 8.37 8.06 2difA16 LEU 47 HA -0.02 0.15 0.37 -0.75 4.35 4.10 2difA16 LEU 47 HB2 0.01 -0.05 0.06 -0.04 1.64 1.62 2difA16 LEU 47 HB3 -0.02 0.03 -0.08 -0.04 1.64 1.53 2difA16 LEU 47 HG -0.08 0.03 -0.09 -0.04 1.64 1.46 2difA16 LEU 47 HD13 0.09 -0.00 -0.37 -0.04 0.93 0.60 2difA16 LEU 47 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.76 2difA16 SER 48 H 0.00 0.08 -0.03 -0.55 8.46 7.97 2difA16 SER 48 HA -0.01 0.17 0.53 -0.75 4.49 4.43 2difA16 SER 48 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 2difA16 SER 48 HB3 0.00 0.03 0.16 -0.04 3.93 4.07 2difA16 GLY 49 H 0.01 0.13 -1.17 -0.55 8.43 6.86 2difA16 GLY 49 HA2 0.01 0.18 0.82 -0.51 4.01 4.52 2difA16 GLY 49 HA3 0.02 -0.06 0.20 -0.51 4.01 3.66 2difA16 PRO 50 HA 0.01 0.12 0.41 -0.51 4.44 4.47 2difA16 PRO 50 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 2difA16 PRO 50 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2difA16 PRO 50 HG2 0.00 -0.03 0.16 -0.04 2.03 2.11 2difA16 PRO 50 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 2difA16 PRO 50 HD2 0.01 0.11 0.25 -0.04 3.68 4.01 2difA16 PRO 50 HD3 0.00 0.22 -0.23 -0.04 3.65 3.60 2difA16 SER 51 H 0.01 0.25 0.03 -0.55 8.46 8.20 2difA16 SER 51 HA 0.01 0.14 0.52 -0.75 4.49 4.41 2difA16 SER 51 HB2 0.01 -0.05 0.07 -0.04 3.95 3.93 2difA16 SER 51 HB3 0.01 0.13 -0.28 -0.04 3.93 3.75 2difA16 SER 52 H 0.01 0.21 0.01 -0.55 8.46 8.14 2difA16 SER 52 HA 0.01 0.22 0.87 -0.75 4.49 4.83 2difA16 SER 52 HB2 0.01 0.01 -0.10 -0.04 3.95 3.82 2difA16 SER 52 HB3 0.01 0.03 0.13 -0.04 3.93 4.05 2difA16 GLY 53 H 0.00 0.13 -0.25 -0.55 8.43 7.77 2difA16 GLY 53 HA2 0.00 0.17 0.38 -0.51 4.01 4.05 2difA16 GLY 53 HA3 0.00 0.05 0.16 -0.51 4.01 3.71