============================================================================= 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 2.948 1.444 16.628 -99.200 -91.000 HIS 15 0.900 -1.080 -4.612 19.805 -99.200 -91.000 PHE 21 1.000 4.126 -3.353 1.965 -99.200 -91.000 TYR 23 0.840 5.998 0.208 -2.605 -99.200 -91.000 HIS 37 0.900 8.803 2.080 8.427 -99.200 -91.000 HIS 39 0.900 10.733 11.748 11.476 -99.200 -91.000 HIS 42 0.900 13.100 2.435 5.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2difA3 GLY 1 HA2 0.00 -0.02 0.09 -0.51 4.01 3.58 2difA3 GLY 1 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 2difA3 SER 2 H 0.00 0.16 0.03 -0.55 8.46 8.11 2difA3 SER 2 HA 0.00 0.03 0.50 -0.75 4.49 4.26 2difA3 SER 2 HB2 0.00 -0.04 0.19 -0.04 3.95 4.06 2difA3 SER 2 HB3 0.00 0.09 0.09 -0.04 3.93 4.08 2difA3 SER 3 H 0.00 0.31 0.30 -0.55 8.46 8.52 2difA3 SER 3 HA 0.00 -0.07 0.31 -0.75 4.49 3.98 2difA3 SER 3 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 2difA3 SER 3 HB3 0.00 -0.05 0.02 -0.04 3.93 3.86 2difA3 GLY 4 H 0.00 -0.01 0.16 -0.55 8.43 8.04 2difA3 GLY 4 HA2 0.00 -0.04 0.37 -0.51 4.01 3.83 2difA3 GLY 4 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 2difA3 SER 5 H 0.00 0.09 0.19 -0.55 8.46 8.19 2difA3 SER 5 HA 0.01 0.27 0.90 -0.75 4.49 4.92 2difA3 SER 5 HB2 0.00 -0.05 0.02 -0.04 3.95 3.88 2difA3 SER 5 HB3 0.01 0.02 -0.01 -0.04 3.93 3.90 2difA3 SER 6 H 0.01 0.21 0.03 -0.55 8.46 8.16 2difA3 SER 6 HA 0.01 0.16 0.92 -0.75 4.49 4.82 2difA3 SER 6 HB2 0.01 -0.00 0.17 -0.04 3.95 4.08 2difA3 SER 6 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 2difA3 GLY 7 H 0.01 0.18 -0.15 -0.55 8.43 7.92 2difA3 GLY 7 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 2difA3 GLY 7 HA3 0.01 0.19 0.76 -0.51 4.01 4.47 2difA3 GLU 8 H 0.01 0.14 0.14 -0.55 8.60 8.34 2difA3 GLU 8 HA 0.01 0.19 0.62 -0.75 4.29 4.35 2difA3 GLU 8 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 2difA3 GLU 8 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2difA3 GLU 8 HG2 0.01 0.00 -0.10 -0.04 2.34 2.21 2difA3 GLU 8 HG3 0.01 0.03 0.11 -0.04 2.34 2.44 2difA3 SER 9 H 0.02 0.01 -0.04 -0.55 8.46 7.90 2difA3 SER 9 HA 0.03 0.24 0.92 -0.75 4.49 4.92 2difA3 SER 9 HB2 0.02 -0.01 -0.00 -0.04 3.95 3.91 2difA3 SER 9 HB3 0.02 -0.04 0.12 -0.04 3.93 3.99 2difA3 LEU 10 H 0.04 0.29 0.04 -0.55 8.37 8.20 2difA3 LEU 10 HA 0.05 0.23 0.77 -0.75 4.35 4.64 2difA3 LEU 10 HB2 0.08 0.06 -0.12 -0.04 1.64 1.62 2difA3 LEU 10 HB3 0.11 -0.11 -0.32 -0.04 1.64 1.27 2difA3 LEU 10 HG 0.04 -0.04 -0.65 -0.04 1.64 0.95 2difA3 LEU 10 HD13 0.04 0.06 -0.16 -0.04 0.93 0.83 2difA3 LEU 10 HD23 0.04 0.07 -0.54 -0.04 0.89 0.42 2difA3 CYS 11 H 0.05 0.28 0.15 -0.55 8.50 8.43 2difA3 CYS 11 HA 0.04 0.24 0.44 -0.75 4.58 4.55 2difA3 CYS 11 HB2 0.04 0.10 0.22 -0.04 2.97 3.29 2difA3 CYS 11 HB3 0.07 -0.41 0.25 -0.04 2.97 2.83 2difA3 PRO 12 HA 0.09 0.17 0.41 -0.51 4.44 4.60 2difA3 PRO 12 HB2 0.02 0.06 0.10 -0.04 2.28 2.41 2difA3 PRO 12 HB3 0.04 0.08 0.16 -0.04 2.02 2.25 2difA3 PRO 12 HG2 0.01 0.00 0.03 -0.04 2.03 2.04 2difA3 PRO 12 HG3 0.03 0.10 0.10 -0.04 2.03 2.21 2difA3 PRO 12 HD2 0.04 -0.02 0.26 -0.04 3.68 3.92 2difA3 PRO 12 HD3 0.04 0.26 0.24 -0.04 3.65 4.14 2difA3 GLN 13 H -0.13 -0.28 -0.67 -0.55 8.47 6.85 2difA3 GLN 13 HA -0.29 0.31 0.89 -0.75 4.36 4.52 2difA3 GLN 13 HB2 -0.10 -0.13 0.03 -0.04 2.15 1.91 2difA3 GLN 13 HB3 -0.38 0.04 -0.07 -0.04 2.02 1.56 2difA3 GLN 13 HG2 -0.07 0.03 -0.26 -0.04 2.40 2.06 2difA3 GLN 13 HG3 -0.09 -0.01 -0.05 -0.04 2.39 2.21 2difA3 GLN 13 HE21 -0.05 0.20 0.08 -0.04 6.97 7.17 2difA3 GLN 13 HE22 -0.04 -0.02 0.06 -0.04 7.69 7.65 2difA3 HIS 14 H -0.04 -0.15 0.05 -0.55 8.41 7.72 2difA3 HIS 14 HA -0.13 0.27 0.67 -0.75 4.63 4.68 2difA3 HIS 14 HB2 -0.06 -0.17 0.12 -0.04 3.26 3.12 2difA3 HIS 14 HB3 -0.04 0.06 0.07 -0.04 3.20 3.25 2difA3 HIS 14 HD2 -0.07 -0.08 0.07 -0.04 6.97 6.84 2difA3 HIS 14 HE1 -0.06 0.10 -0.12 -0.04 7.75 7.63 2difA3 HIS 15 H -0.18 0.04 -0.02 -0.55 8.41 7.70 2difA3 HIS 15 HA 0.04 0.14 0.20 -0.75 4.63 4.25 2difA3 HIS 15 HB2 0.02 0.16 -0.00 -0.04 3.26 3.41 2difA3 HIS 15 HB3 0.02 -0.02 0.09 -0.04 3.20 3.24 2difA3 HIS 15 HD2 0.02 0.04 -0.10 -0.04 6.97 6.89 2difA3 HIS 15 HE1 -0.02 -0.01 -0.10 -0.04 7.75 7.58 2difA3 GLU 16 H 0.08 -0.15 -0.12 -0.55 8.60 7.86 2difA3 GLU 16 HA 0.06 0.32 0.93 -0.75 4.29 4.85 2difA3 GLU 16 HB2 0.02 -0.23 0.01 -0.04 2.09 1.85 2difA3 GLU 16 HB3 0.02 0.05 0.05 -0.04 1.99 2.07 2difA3 GLU 16 HG2 0.09 0.31 -0.36 -0.04 2.34 2.34 2difA3 GLU 16 HG3 0.05 -0.09 -0.03 -0.04 2.34 2.23 2difA3 ALA 17 H 0.03 0.20 0.14 -0.55 8.40 8.23 2difA3 ALA 17 HA 0.02 0.11 0.42 -0.75 4.34 4.14 2difA3 ALA 17 HB3 0.01 0.05 0.15 -0.04 1.41 1.59 2difA3 LEU 18 H 0.02 0.49 0.35 -0.55 8.37 8.69 2difA3 LEU 18 HA 0.01 -0.10 0.49 -0.75 4.35 3.99 2difA3 LEU 18 HB2 0.03 0.01 0.17 -0.04 1.64 1.80 2difA3 LEU 18 HB3 0.03 0.07 -0.03 -0.04 1.64 1.67 2difA3 LEU 18 HG 0.03 0.16 -0.13 -0.04 1.64 1.66 2difA3 LEU 18 HD13 0.04 -0.02 -0.30 -0.04 0.93 0.62 2difA3 LEU 18 HD23 0.02 -0.05 -0.34 -0.04 0.89 0.48 2difA3 SER 19 H 0.00 0.10 0.33 -0.55 8.46 8.35 2difA3 SER 19 HA 0.01 0.14 0.92 -0.75 4.49 4.81 2difA3 SER 19 HB2 0.01 0.02 0.19 -0.04 3.95 4.12 2difA3 SER 19 HB3 0.00 0.07 0.01 -0.04 3.93 3.97 2difA3 LEU 20 H 0.02 0.27 0.12 -0.55 8.37 8.24 2difA3 LEU 20 HA 0.03 0.20 0.63 -0.75 4.35 4.45 2difA3 LEU 20 HB2 0.00 0.02 -0.18 -0.04 1.64 1.44 2difA3 LEU 20 HB3 0.00 -0.03 -0.17 -0.04 1.64 1.41 2difA3 LEU 20 HG 0.01 -0.03 -0.69 -0.04 1.64 0.88 2difA3 LEU 20 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.73 2difA3 LEU 20 HD23 0.02 0.02 -0.19 -0.04 0.89 0.69 2difA3 PHE 21 H 0.05 0.64 0.17 -0.55 8.34 8.65 2difA3 PHE 21 HA -0.11 -0.01 0.94 -0.75 4.62 4.68 2difA3 PHE 21 HB2 -0.11 -0.02 -0.17 -0.04 3.15 2.80 2difA3 PHE 21 HB3 -0.20 0.09 -0.02 -0.04 3.06 2.89 2difA3 PHE 21 HD2 -0.33 -0.10 -0.33 -0.04 7.28 6.48 2difA3 PHE 21 HE2 -0.19 -0.00 -0.28 -0.04 7.38 6.87 2difA3 PHE 21 HZ -0.07 0.08 -0.24 -0.04 7.32 7.04 2difA3 CYS 22 H -0.60 0.39 0.16 -0.55 8.50 7.90 2difA3 CYS 22 HA -0.32 0.18 0.70 -0.75 4.58 4.38 2difA3 CYS 22 HB2 -0.77 -0.02 0.03 -0.04 2.97 2.17 2difA3 CYS 22 HB3 -0.60 -0.02 0.06 -0.04 2.97 2.38 2difA3 TYR 23 H -0.07 0.57 0.32 -0.55 8.29 8.56 2difA3 TYR 23 HA 0.08 0.11 0.40 -0.75 4.56 4.40 2difA3 TYR 23 HB2 -0.04 -0.00 0.20 -0.04 3.06 3.17 2difA3 TYR 23 HB3 -0.01 0.05 0.01 -0.04 2.98 2.98 2difA3 TYR 23 HD2 0.08 -0.02 -0.05 -0.04 7.15 7.12 2difA3 TYR 23 HE2 0.05 0.01 -0.05 -0.04 6.85 6.82 2difA3 GLU 24 H -0.05 0.11 0.10 -0.55 8.60 8.21 2difA3 GLU 24 HA -0.07 0.10 0.36 -0.75 4.29 3.92 2difA3 GLU 24 HB2 -0.27 -0.05 0.20 -0.04 2.09 1.92 2difA3 GLU 24 HB3 -0.62 -0.08 0.09 -0.04 1.99 1.33 2difA3 GLU 24 HG2 -0.31 0.05 -0.00 -0.04 2.34 2.03 2difA3 GLU 24 HG3 -0.15 0.05 -0.06 -0.04 2.34 2.14 2difA3 ASP 25 H -0.33 -0.00 -0.26 -0.55 8.40 7.26 2difA3 ASP 25 HA -0.09 0.09 0.34 -0.75 4.63 4.22 2difA3 ASP 25 HB2 -0.28 -0.03 -0.06 -0.04 2.71 2.29 2difA3 ASP 25 HB3 -0.07 0.03 0.01 -0.04 2.70 2.63 2difA3 GLN 26 H -0.23 0.09 -0.99 -0.55 8.47 6.79 2difA3 GLN 26 HA -0.05 0.00 0.36 -0.75 4.36 3.91 2difA3 GLN 26 HB2 0.03 0.12 -0.12 -0.04 2.15 2.15 2difA3 GLN 26 HB3 0.04 0.01 0.17 -0.04 2.02 2.21 2difA3 GLN 26 HG2 0.11 -0.07 0.07 -0.04 2.40 2.47 2difA3 GLN 26 HG3 0.32 -0.07 0.07 -0.04 2.39 2.67 2difA3 GLN 26 HE21 0.47 -0.01 0.05 -0.04 6.97 7.43 2difA3 GLN 26 HE22 0.35 -0.10 0.01 -0.04 7.69 7.91 2difA3 GLU 27 H -0.85 0.35 -0.13 -0.55 8.60 7.42 2difA3 GLU 27 HA 0.09 0.09 0.65 -0.75 4.29 4.37 2difA3 GLU 27 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.07 2difA3 GLU 27 HB3 -0.08 0.25 -0.34 -0.04 1.99 1.79 2difA3 GLU 27 HG2 -0.19 -0.11 -0.16 -0.04 2.34 1.84 2difA3 GLU 27 HG3 -0.11 0.04 -0.48 -0.04 2.34 1.75 2difA3 ALA 28 H 0.16 0.16 0.12 -0.55 8.40 8.30 2difA3 ALA 28 HA 0.19 0.03 0.65 -0.75 4.34 4.45 2difA3 ALA 28 HB3 0.15 0.02 0.07 -0.04 1.41 1.60 2difA3 VAL 29 H 0.00 0.70 0.45 -0.55 8.24 8.84 2difA3 VAL 29 HA 0.01 0.11 0.86 -0.75 4.13 4.36 2difA3 VAL 29 HB 0.06 -0.13 0.06 -0.04 2.12 2.07 2difA3 VAL 29 HG13 0.03 0.04 -0.37 -0.04 0.97 0.62 2difA3 VAL 29 HG23 -0.02 -0.03 -0.20 -0.04 0.95 0.66 2difA3 CYS 30 H -0.06 0.06 0.17 -0.55 8.50 8.12 2difA3 CYS 30 HA -0.03 0.16 0.70 -0.75 4.58 4.65 2difA3 CYS 30 HB2 -0.08 0.03 0.12 -0.04 2.97 3.01 2difA3 CYS 30 HB3 -0.05 0.07 0.10 -0.04 2.97 3.05 2difA3 LEU 31 H -0.06 0.26 0.16 -0.55 8.37 8.18 2difA3 LEU 31 HA -0.03 0.14 0.38 -0.75 4.35 4.08 2difA3 LEU 31 HB2 -0.02 0.08 0.14 -0.04 1.64 1.80 2difA3 LEU 31 HB3 -0.04 -0.04 0.13 -0.04 1.64 1.65 2difA3 LEU 31 HG -0.02 0.02 0.03 -0.04 1.64 1.63 2difA3 LEU 31 HD13 -0.01 0.03 0.02 -0.04 0.93 0.93 2difA3 LEU 31 HD23 -0.03 0.00 -0.21 -0.04 0.89 0.61 2difA3 ILE 32 H -0.16 0.06 -0.09 -0.55 8.25 7.51 2difA3 ILE 32 HA -0.10 0.14 0.35 -0.75 4.18 3.82 2difA3 ILE 32 HB -0.68 -0.11 0.03 -0.04 1.89 1.09 2difA3 ILE 32 HG12 -0.02 0.09 0.03 -0.04 1.49 1.55 2difA3 ILE 32 HG13 -0.08 -0.11 0.07 -0.04 1.21 1.05 2difA3 ILE 32 HG23 0.05 0.03 -0.09 -0.04 0.93 0.88 2difA3 ILE 32 HD13 0.11 0.02 0.02 -0.04 0.88 0.98 2difA3 CYS 33 H -0.36 -0.05 -0.40 -0.55 8.50 7.14 2difA3 CYS 33 HA -0.16 0.09 0.33 -0.75 4.58 4.08 2difA3 CYS 33 HB2 -0.09 0.04 0.10 -0.04 2.97 2.98 2difA3 CYS 33 HB3 0.05 0.07 -0.07 -0.04 2.97 2.97 2difA3 ALA 34 H -0.02 0.44 -0.22 -0.55 8.40 8.05 2difA3 ALA 34 HA 0.18 -0.06 0.24 -0.75 4.34 3.94 2difA3 ALA 34 HB3 0.02 0.04 0.01 -0.04 1.41 1.45 2difA3 ILE 35 H -0.06 0.30 -0.43 -0.55 8.25 7.51 2difA3 ILE 35 HA -0.08 -0.00 0.28 -0.75 4.18 3.63 2difA3 ILE 35 HB -0.15 0.12 0.15 -0.04 1.89 1.97 2difA3 ILE 35 HG12 -0.07 -0.03 0.04 -0.04 1.49 1.38 2difA3 ILE 35 HG13 -0.07 0.04 0.08 -0.04 1.21 1.22 2difA3 ILE 35 HG23 -0.35 -0.01 -0.11 -0.04 0.93 0.42 2difA3 ILE 35 HD13 -0.07 -0.02 0.06 -0.04 0.88 0.82 2difA3 SER 36 H -0.18 0.32 -0.09 -0.55 8.46 7.96 2difA3 SER 36 HA -0.18 0.03 0.39 -0.75 4.49 3.98 2difA3 SER 36 HB2 -0.19 -0.01 0.03 -0.04 3.95 3.74 2difA3 SER 36 HB3 -0.18 -0.01 0.13 -0.04 3.93 3.82 2difA3 HIS 37 H -0.27 0.29 -0.12 -0.55 8.41 7.76 2difA3 HIS 37 HA -0.06 0.01 0.33 -0.75 4.63 4.16 2difA3 HIS 37 HB2 0.03 0.04 0.11 -0.04 3.26 3.40 2difA3 HIS 37 HB3 0.12 -0.02 -0.12 -0.04 3.20 3.15 2difA3 HIS 37 HD2 -0.03 -0.08 -0.36 -0.04 6.97 6.45 2difA3 HIS 37 HE1 0.06 0.04 -0.07 -0.04 7.75 7.74 2difA3 THR 38 H 0.15 0.59 0.02 -0.55 8.28 8.49 2difA3 THR 38 HA 0.12 0.07 0.35 -0.75 4.39 4.17 2difA3 THR 38 HB 0.11 -0.03 0.03 -0.04 4.32 4.38 2difA3 THR 38 HG23 0.08 -0.04 0.00 -0.04 1.22 1.22 2difA3 HIS 39 H 0.16 0.29 -0.94 -0.55 8.41 7.38 2difA3 HIS 39 HA -0.01 0.03 0.66 -0.75 4.63 4.56 2difA3 HIS 39 HB2 -0.04 0.20 0.29 -0.04 3.26 3.66 2difA3 HIS 39 HB3 -0.04 -0.10 0.03 -0.04 3.20 3.05 2difA3 HIS 39 HD2 -0.00 -0.04 -0.12 -0.04 6.97 6.76 2difA3 HIS 39 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 2difA3 ARG 40 H 0.02 0.62 0.23 -0.55 8.46 8.77 2difA3 ARG 40 HA -0.04 0.08 0.61 -0.75 4.34 4.24 2difA3 ARG 40 HB2 -0.31 0.00 0.13 -0.04 1.90 1.68 2difA3 ARG 40 HB3 -0.32 -0.06 0.18 -0.04 1.80 1.57 2difA3 ARG 40 HG2 -0.06 0.02 -0.02 -0.04 1.67 1.57 2difA3 ARG 40 HG3 -0.15 -0.08 -0.02 -0.04 1.67 1.38 2difA3 ARG 40 HD2 -0.06 0.05 0.05 -0.04 3.22 3.21 2difA3 ARG 40 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 2difA3 ALA 41 H 0.03 0.25 -1.03 -0.55 8.40 7.11 2difA3 ALA 41 HA 0.06 0.05 0.20 -0.75 4.34 3.90 2difA3 ALA 41 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 2difA3 HIS 42 H 0.16 0.45 -0.33 -0.55 8.41 8.15 2difA3 HIS 42 HA 0.03 0.13 0.83 -0.75 4.63 4.87 2difA3 HIS 42 HB2 0.15 0.02 -0.07 -0.04 3.26 3.33 2difA3 HIS 42 HB3 -0.00 -0.09 -0.18 -0.04 3.20 2.88 2difA3 HIS 42 HD2 0.04 0.23 -0.26 -0.04 6.97 6.93 2difA3 HIS 42 HE1 0.08 -0.00 -0.05 -0.04 7.75 7.73 2difA3 THR 43 H 0.03 0.12 0.14 -0.55 8.28 8.02 2difA3 THR 43 HA 0.08 0.15 0.53 -0.75 4.39 4.39 2difA3 THR 43 HB 0.10 -0.15 0.19 -0.04 4.32 4.41 2difA3 THR 43 HG23 0.15 0.02 -0.10 -0.04 1.22 1.24 2difA3 VAL 44 H 0.08 0.29 0.19 -0.55 8.24 8.25 2difA3 VAL 44 HA -0.04 0.17 0.85 -0.75 4.13 4.36 2difA3 VAL 44 HB 0.03 0.04 -0.00 -0.04 2.12 2.15 2difA3 VAL 44 HG13 -0.04 -0.02 -0.32 -0.04 0.97 0.55 2difA3 VAL 44 HG23 -0.03 0.05 -0.37 -0.04 0.95 0.56 2difA3 VAL 45 H -0.01 0.51 0.22 -0.55 8.24 8.41 2difA3 VAL 45 HA 0.06 0.23 0.97 -0.75 4.13 4.64 2difA3 VAL 45 HB 0.08 0.10 0.09 -0.04 2.12 2.35 2difA3 VAL 45 HG13 0.28 0.01 -0.15 -0.04 0.97 1.06 2difA3 VAL 45 HG23 -0.05 0.05 -0.05 -0.04 0.95 0.85 2difA3 PRO 46 HA 0.02 0.27 0.54 -0.51 4.44 4.76 2difA3 PRO 46 HB2 0.01 -0.09 -0.40 -0.04 2.28 1.75 2difA3 PRO 46 HB3 0.01 0.08 0.00 -0.04 2.02 2.07 2difA3 PRO 46 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 2difA3 PRO 46 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2difA3 PRO 46 HD2 0.04 0.10 0.25 -0.04 3.68 4.03 2difA3 PRO 46 HD3 0.03 0.16 0.21 -0.04 3.65 4.01 2difA3 LEU 47 H 0.00 0.19 -0.11 -0.55 8.37 7.91 2difA3 LEU 47 HA -0.04 0.22 0.69 -0.75 4.35 4.46 2difA3 LEU 47 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.62 2difA3 LEU 47 HB3 -0.04 0.04 -0.05 -0.04 1.64 1.55 2difA3 LEU 47 HG -0.03 0.00 -0.12 -0.04 1.64 1.45 2difA3 LEU 47 HD13 -0.14 0.03 -0.22 -0.04 0.93 0.56 2difA3 LEU 47 HD23 0.07 0.01 -0.50 -0.04 0.89 0.42 2difA3 SER 48 H -0.01 0.11 0.08 -0.55 8.46 8.10 2difA3 SER 48 HA -0.01 0.15 0.56 -0.75 4.49 4.44 2difA3 SER 48 HB2 -0.00 0.03 0.13 -0.04 3.95 4.07 2difA3 SER 48 HB3 -0.00 0.02 0.20 -0.04 3.93 4.10 2difA3 GLY 49 H -0.00 0.04 -1.20 -0.55 8.43 6.72 2difA3 GLY 49 HA2 0.00 0.06 0.22 -0.51 4.01 3.79 2difA3 GLY 49 HA3 0.00 0.17 0.55 -0.51 4.01 4.22 2difA3 PRO 50 HA 0.01 0.02 0.49 -0.51 4.44 4.45 2difA3 PRO 50 HB2 0.01 0.04 0.02 -0.04 2.28 2.31 2difA3 PRO 50 HB3 0.02 0.01 0.13 -0.04 2.02 2.13 2difA3 PRO 50 HG2 0.01 0.04 0.15 -0.04 2.03 2.20 2difA3 PRO 50 HG3 0.01 0.04 0.10 -0.04 2.03 2.15 2difA3 PRO 50 HD2 0.01 0.12 0.18 -0.04 3.68 3.94 2difA3 PRO 50 HD3 0.01 0.12 0.15 -0.04 3.65 3.89 2difA3 SER 51 H 0.01 0.16 0.27 -0.55 8.46 8.35 2difA3 SER 51 HA 0.01 0.21 0.92 -0.75 4.49 4.87 2difA3 SER 51 HB2 0.00 -0.03 0.04 -0.04 3.95 3.93 2difA3 SER 51 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 2difA3 SER 52 H 0.01 0.32 0.17 -0.55 8.46 8.41 2difA3 SER 52 HA 0.00 0.05 0.55 -0.75 4.49 4.34 2difA3 SER 52 HB2 0.01 0.02 -0.14 -0.04 3.95 3.80 2difA3 SER 52 HB3 0.01 -0.05 -0.03 -0.04 3.93 3.82 2difA3 GLY 53 H 0.00 0.13 0.05 -0.55 8.43 8.07 2difA3 GLY 53 HA2 0.00 0.10 0.20 -0.51 4.01 3.81 2difA3 GLY 53 HA3 0.00 0.05 0.21 -0.51 4.01 3.76