============================================================================= 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 3.215 1.291 16.452 -99.200 -91.000 HIS 15 0.900 -0.908 -5.376 19.711 -99.200 -91.000 PHE 21 1.000 3.859 -3.129 2.001 -99.200 -91.000 TYR 23 0.840 6.182 0.094 -2.525 -99.200 -91.000 HIS 37 0.900 8.659 2.009 8.925 -99.200 -91.000 HIS 39 0.900 13.688 11.721 10.999 -99.200 -91.000 HIS 42 0.900 12.936 2.168 6.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2difA6 GLY 1 HA2 0.01 -0.04 0.14 -0.51 4.01 3.61 2difA6 GLY 1 HA3 0.01 -0.04 0.18 -0.51 4.01 3.65 2difA6 SER 2 H 0.01 0.13 0.09 -0.55 8.46 8.14 2difA6 SER 2 HA 0.01 0.20 0.81 -0.75 4.49 4.76 2difA6 SER 2 HB2 0.02 -0.01 -0.03 -0.04 3.95 3.88 2difA6 SER 2 HB3 0.02 -0.05 0.11 -0.04 3.93 3.97 2difA6 SER 3 H 0.02 0.11 0.12 -0.55 8.46 8.16 2difA6 SER 3 HA 0.01 0.00 0.44 -0.75 4.49 4.19 2difA6 SER 3 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 2difA6 SER 3 HB3 0.01 0.05 0.05 -0.04 3.93 4.00 2difA6 GLY 4 H 0.01 0.06 0.20 -0.55 8.43 8.15 2difA6 GLY 4 HA2 0.01 0.07 0.36 -0.51 4.01 3.93 2difA6 GLY 4 HA3 0.01 0.03 0.32 -0.51 4.01 3.85 2difA6 SER 5 H 0.01 0.12 0.13 -0.55 8.46 8.17 2difA6 SER 5 HA 0.01 0.05 0.54 -0.75 4.49 4.34 2difA6 SER 5 HB2 0.00 0.00 0.21 -0.04 3.95 4.13 2difA6 SER 5 HB3 0.01 0.02 0.04 -0.04 3.93 3.95 2difA6 SER 6 H 0.01 0.09 0.29 -0.55 8.46 8.29 2difA6 SER 6 HA 0.00 0.23 0.93 -0.75 4.49 4.90 2difA6 SER 6 HB2 0.01 -0.06 0.08 -0.04 3.95 3.93 2difA6 SER 6 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 2difA6 GLY 7 H 0.01 -0.08 0.23 -0.55 8.43 8.04 2difA6 GLY 7 HA2 0.00 0.06 0.26 -0.51 4.01 3.83 2difA6 GLY 7 HA3 0.00 0.15 0.55 -0.51 4.01 4.21 2difA6 GLU 8 H 0.01 0.04 0.25 -0.55 8.60 8.35 2difA6 GLU 8 HA 0.01 0.20 0.83 -0.75 4.29 4.58 2difA6 GLU 8 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 2difA6 GLU 8 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.93 2difA6 GLU 8 HG2 0.01 0.05 0.00 -0.04 2.34 2.37 2difA6 GLU 8 HG3 0.01 -0.01 -0.53 -0.04 2.34 1.77 2difA6 SER 9 H 0.02 0.22 0.06 -0.55 8.46 8.21 2difA6 SER 9 HA 0.02 0.16 0.75 -0.75 4.49 4.67 2difA6 SER 9 HB2 0.02 0.05 -0.24 -0.04 3.95 3.74 2difA6 SER 9 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 2difA6 LEU 10 H 0.04 0.24 0.06 -0.55 8.37 8.17 2difA6 LEU 10 HA 0.04 0.17 0.83 -0.75 4.35 4.63 2difA6 LEU 10 HB2 0.09 0.05 -0.04 -0.04 1.64 1.70 2difA6 LEU 10 HB3 0.10 -0.03 -0.22 -0.04 1.64 1.44 2difA6 LEU 10 HG 0.04 -0.10 -0.29 -0.04 1.64 1.25 2difA6 LEU 10 HD13 0.06 0.04 -0.09 -0.04 0.93 0.89 2difA6 LEU 10 HD23 0.04 0.04 -0.39 -0.04 0.89 0.55 2difA6 CYS 11 H 0.03 0.27 0.15 -0.55 8.50 8.40 2difA6 CYS 11 HA -0.00 0.24 0.46 -0.75 4.58 4.52 2difA6 CYS 11 HB2 0.04 0.11 0.23 -0.04 2.97 3.31 2difA6 CYS 11 HB3 0.06 -0.34 0.22 -0.04 2.97 2.86 2difA6 PRO 12 HA -0.15 0.17 0.42 -0.51 4.44 4.37 2difA6 PRO 12 HB2 -0.05 0.06 0.11 -0.04 2.28 2.35 2difA6 PRO 12 HB3 -0.03 0.08 0.16 -0.04 2.02 2.19 2difA6 PRO 12 HG2 -0.03 0.00 0.04 -0.04 2.03 2.00 2difA6 PRO 12 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 2difA6 PRO 12 HD2 -0.01 -0.03 0.27 -0.04 3.68 3.88 2difA6 PRO 12 HD3 -0.02 0.26 0.25 -0.04 3.65 4.11 2difA6 GLN 13 H -0.18 -0.27 -0.66 -0.55 8.47 6.82 2difA6 GLN 13 HA -0.24 0.31 0.89 -0.75 4.36 4.56 2difA6 GLN 13 HB2 -0.12 0.08 -0.11 -0.04 2.15 1.96 2difA6 GLN 13 HB3 -0.16 -0.15 0.05 -0.04 2.02 1.72 2difA6 GLN 13 HG2 -0.29 -0.02 -0.06 -0.04 2.40 1.99 2difA6 GLN 13 HG3 -0.34 0.02 -0.17 -0.04 2.39 1.87 2difA6 GLN 13 HE21 -0.13 -0.02 -0.01 -0.04 6.97 6.77 2difA6 GLN 13 HE22 -0.07 0.02 0.01 -0.04 7.69 7.62 2difA6 HIS 14 H 0.00 -0.09 0.08 -0.55 8.41 7.85 2difA6 HIS 14 HA -0.01 0.26 0.61 -0.75 4.63 4.74 2difA6 HIS 14 HB2 -0.02 -0.15 0.13 -0.04 3.26 3.18 2difA6 HIS 14 HB3 0.00 0.06 0.11 -0.04 3.20 3.33 2difA6 HIS 14 HD2 0.00 0.08 -0.01 -0.04 6.97 6.99 2difA6 HIS 14 HE1 -0.01 0.06 -0.02 -0.04 7.75 7.74 2difA6 HIS 15 H -0.22 0.09 -0.22 -0.55 8.41 7.51 2difA6 HIS 15 HA 0.04 0.15 0.24 -0.75 4.63 4.30 2difA6 HIS 15 HB2 0.02 0.10 -0.28 -0.04 3.26 3.06 2difA6 HIS 15 HB3 0.02 -0.03 0.14 -0.04 3.20 3.28 2difA6 HIS 15 HD2 0.01 -0.05 -0.06 -0.04 6.97 6.83 2difA6 HIS 15 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.64 2difA6 GLU 16 H 0.09 -0.15 -0.35 -0.55 8.60 7.64 2difA6 GLU 16 HA 0.07 0.28 0.97 -0.75 4.29 4.84 2difA6 GLU 16 HB2 0.06 -0.21 -0.00 -0.04 2.09 1.90 2difA6 GLU 16 HB3 0.03 0.03 -0.02 -0.04 1.99 1.98 2difA6 GLU 16 HG2 0.10 0.42 -0.13 -0.04 2.34 2.69 2difA6 GLU 16 HG3 0.06 -0.09 0.01 -0.04 2.34 2.28 2difA6 ALA 17 H 0.03 0.20 0.13 -0.55 8.40 8.22 2difA6 ALA 17 HA 0.02 0.05 0.40 -0.75 4.34 4.06 2difA6 ALA 17 HB3 0.02 0.03 0.13 -0.04 1.41 1.54 2difA6 LEU 18 H 0.02 0.39 0.41 -0.55 8.37 8.64 2difA6 LEU 18 HA -0.00 -0.20 0.44 -0.75 4.35 3.83 2difA6 LEU 18 HB2 0.02 0.07 0.10 -0.04 1.64 1.79 2difA6 LEU 18 HB3 0.01 0.04 -0.12 -0.04 1.64 1.52 2difA6 LEU 18 HG 0.02 0.11 0.11 -0.04 1.64 1.83 2difA6 LEU 18 HD13 0.01 0.00 -0.35 -0.04 0.93 0.55 2difA6 LEU 18 HD23 -0.01 -0.06 -0.20 -0.04 0.89 0.59 2difA6 SER 19 H -0.01 -0.09 0.35 -0.55 8.46 8.17 2difA6 SER 19 HA 0.01 0.23 0.96 -0.75 4.49 4.93 2difA6 SER 19 HB2 0.00 0.07 -0.00 -0.04 3.95 3.98 2difA6 SER 19 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.88 2difA6 LEU 20 H -0.01 -0.02 0.30 -0.55 8.37 8.09 2difA6 LEU 20 HA 0.02 0.19 0.93 -0.75 4.35 4.74 2difA6 LEU 20 HB2 -0.03 0.01 -0.06 -0.04 1.64 1.52 2difA6 LEU 20 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.53 2difA6 LEU 20 HG -0.00 -0.09 -0.23 -0.04 1.64 1.28 2difA6 LEU 20 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.78 2difA6 LEU 20 HD23 0.02 0.02 -0.25 -0.04 0.89 0.63 2difA6 PHE 21 H 0.05 0.51 0.26 -0.55 8.34 8.61 2difA6 PHE 21 HA -0.13 -0.08 0.97 -0.75 4.62 4.62 2difA6 PHE 21 HB2 -0.13 -0.01 -0.21 -0.04 3.15 2.76 2difA6 PHE 21 HB3 -0.20 0.08 -0.03 -0.04 3.06 2.87 2difA6 PHE 21 HD2 -0.33 -0.11 -0.45 -0.04 7.28 6.35 2difA6 PHE 21 HE2 -0.23 -0.03 -0.27 -0.04 7.38 6.81 2difA6 PHE 21 HZ -0.11 0.09 -0.48 -0.04 7.32 6.79 2difA6 CYS 22 H -0.80 0.51 0.28 -0.55 8.50 7.94 2difA6 CYS 22 HA -0.17 0.33 0.93 -0.75 4.58 4.91 2difA6 CYS 22 HB2 -0.58 -0.05 -0.01 -0.04 2.97 2.29 2difA6 CYS 22 HB3 -0.46 -0.02 0.07 -0.04 2.97 2.52 2difA6 TYR 23 H 0.10 0.47 0.20 -0.55 8.29 8.51 2difA6 TYR 23 HA 0.23 0.14 0.47 -0.75 4.56 4.65 2difA6 TYR 23 HB2 0.03 -0.05 0.14 -0.04 3.06 3.14 2difA6 TYR 23 HB3 0.03 0.06 -0.04 -0.04 2.98 2.99 2difA6 TYR 23 HD2 0.08 -0.01 -0.07 -0.04 7.15 7.11 2difA6 TYR 23 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 2difA6 GLU 24 H -0.01 0.09 0.08 -0.55 8.60 8.21 2difA6 GLU 24 HA -0.06 0.12 0.37 -0.75 4.29 3.97 2difA6 GLU 24 HB2 -0.56 -0.12 0.15 -0.04 2.09 1.52 2difA6 GLU 24 HB3 -0.53 0.10 -0.01 -0.04 1.99 1.50 2difA6 GLU 24 HG2 -0.10 -0.10 0.17 -0.04 2.34 2.27 2difA6 GLU 24 HG3 -0.31 0.10 0.15 -0.04 2.34 2.25 2difA6 ASP 25 H -0.19 0.01 -0.22 -0.55 8.40 7.45 2difA6 ASP 25 HA -0.04 0.12 0.38 -0.75 4.63 4.34 2difA6 ASP 25 HB2 -0.14 -0.05 -0.07 -0.04 2.71 2.41 2difA6 ASP 25 HB3 -0.03 0.04 0.01 -0.04 2.70 2.68 2difA6 GLN 26 H -0.11 -0.03 -0.98 -0.55 8.47 6.81 2difA6 GLN 26 HA 0.13 0.02 0.34 -0.75 4.36 4.10 2difA6 GLN 26 HB2 0.05 0.09 -0.25 -0.04 2.15 1.99 2difA6 GLN 26 HB3 0.04 0.04 0.24 -0.04 2.02 2.30 2difA6 GLN 26 HG2 0.13 0.01 0.05 -0.04 2.40 2.55 2difA6 GLN 26 HG3 0.09 -0.06 0.07 -0.04 2.39 2.45 2difA6 GLN 26 HE21 0.25 -0.06 -0.08 -0.04 6.97 7.04 2difA6 GLN 26 HE22 0.14 -0.01 0.08 -0.04 7.69 7.86 2difA6 GLU 27 H -0.72 0.35 -0.04 -0.55 8.60 7.64 2difA6 GLU 27 HA -0.11 0.15 0.62 -0.75 4.29 4.19 2difA6 GLU 27 HB2 -0.11 -0.06 0.10 -0.04 2.09 1.98 2difA6 GLU 27 HB3 -0.11 0.21 -0.30 -0.04 1.99 1.76 2difA6 GLU 27 HG2 -0.19 -0.07 -0.25 -0.04 2.34 1.78 2difA6 GLU 27 HG3 -0.28 -0.05 -0.45 -0.04 2.34 1.51 2difA6 ALA 28 H -0.09 0.17 0.13 -0.55 8.40 8.07 2difA6 ALA 28 HA -0.21 0.06 0.86 -0.75 4.34 4.30 2difA6 ALA 28 HB3 0.11 0.02 0.03 -0.04 1.41 1.54 2difA6 VAL 29 H -0.12 0.59 0.25 -0.55 8.24 8.40 2difA6 VAL 29 HA -0.07 0.13 0.85 -0.75 4.13 4.29 2difA6 VAL 29 HB -0.08 -0.09 0.02 -0.04 2.12 1.94 2difA6 VAL 29 HG13 -0.32 0.02 -0.34 -0.04 0.97 0.29 2difA6 VAL 29 HG23 -0.24 -0.02 -0.20 -0.04 0.95 0.44 2difA6 CYS 30 H -0.07 0.11 0.18 -0.55 8.50 8.17 2difA6 CYS 30 HA -0.04 0.08 0.61 -0.75 4.58 4.47 2difA6 CYS 30 HB2 -0.07 0.07 0.07 -0.04 2.97 3.00 2difA6 CYS 30 HB3 -0.03 0.11 0.12 -0.04 2.97 3.12 2difA6 LEU 31 H -0.04 0.26 0.19 -0.55 8.37 8.24 2difA6 LEU 31 HA -0.03 0.09 0.33 -0.75 4.35 3.98 2difA6 LEU 31 HB2 -0.01 0.09 0.03 -0.04 1.64 1.71 2difA6 LEU 31 HB3 -0.01 0.05 0.16 -0.04 1.64 1.79 2difA6 LEU 31 HG -0.04 -0.27 0.09 -0.04 1.64 1.38 2difA6 LEU 31 HD13 -0.02 0.05 -0.20 -0.04 0.93 0.72 2difA6 LEU 31 HD23 -0.00 0.04 0.03 -0.04 0.89 0.92 2difA6 ILE 32 H -0.11 0.03 -0.32 -0.55 8.25 7.30 2difA6 ILE 32 HA -0.06 0.14 0.36 -0.75 4.18 3.86 2difA6 ILE 32 HB -0.51 -0.12 0.04 -0.04 1.89 1.26 2difA6 ILE 32 HG12 -0.01 0.09 0.01 -0.04 1.49 1.55 2difA6 ILE 32 HG13 -0.05 -0.10 0.03 -0.04 1.21 1.05 2difA6 ILE 32 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.85 2difA6 ILE 32 HD13 0.07 0.01 0.02 -0.04 0.88 0.94 2difA6 CYS 33 H -0.31 0.01 -0.21 -0.55 8.50 7.44 2difA6 CYS 33 HA -0.04 0.06 0.36 -0.75 4.58 4.20 2difA6 CYS 33 HB2 -0.07 0.06 0.15 -0.04 2.97 3.07 2difA6 CYS 33 HB3 0.21 0.04 -0.05 -0.04 2.97 3.13 2difA6 ALA 34 H 0.00 0.40 -0.22 -0.55 8.40 8.04 2difA6 ALA 34 HA 0.11 -0.06 0.21 -0.75 4.34 3.85 2difA6 ALA 34 HB3 0.01 0.04 -0.07 -0.04 1.41 1.35 2difA6 ILE 35 H 0.02 0.30 -0.70 -0.55 8.25 7.32 2difA6 ILE 35 HA 0.03 -0.02 0.31 -0.75 4.18 3.75 2difA6 ILE 35 HB -0.00 0.10 0.17 -0.04 1.89 2.12 2difA6 ILE 35 HG12 -0.01 0.15 0.17 -0.04 1.49 1.76 2difA6 ILE 35 HG13 -0.00 -0.10 0.09 -0.04 1.21 1.15 2difA6 ILE 35 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.82 2difA6 ILE 35 HD13 0.01 -0.03 -0.00 -0.04 0.88 0.82 2difA6 SER 36 H 0.01 0.54 -0.03 -0.55 8.46 8.43 2difA6 SER 36 HA -0.04 0.07 0.51 -0.75 4.49 4.27 2difA6 SER 36 HB2 -0.16 -0.00 0.18 -0.04 3.95 3.92 2difA6 SER 36 HB3 -0.18 -0.01 -0.01 -0.04 3.93 3.70 2difA6 HIS 37 H -0.10 0.21 -0.08 -0.55 8.41 7.89 2difA6 HIS 37 HA -0.12 0.01 0.28 -0.75 4.63 4.05 2difA6 HIS 37 HB2 0.04 0.01 0.03 -0.04 3.26 3.30 2difA6 HIS 37 HB3 0.16 0.01 -0.12 -0.04 3.20 3.20 2difA6 HIS 37 HD2 -0.02 -0.04 -0.76 -0.04 6.97 6.11 2difA6 HIS 37 HE1 0.05 0.04 -0.07 -0.04 7.75 7.72 2difA6 THR 38 H 0.16 0.48 -0.13 -0.55 8.28 8.25 2difA6 THR 38 HA 0.10 0.11 0.32 -0.75 4.39 4.17 2difA6 THR 38 HB 0.07 0.09 -0.02 -0.04 4.32 4.41 2difA6 THR 38 HG23 0.05 -0.02 -0.01 -0.04 1.22 1.19 2difA6 HIS 39 H 0.13 0.40 -0.43 -0.55 8.41 7.96 2difA6 HIS 39 HA -0.00 -0.02 0.50 -0.75 4.63 4.35 2difA6 HIS 39 HB2 -0.02 0.06 0.22 -0.04 3.26 3.48 2difA6 HIS 39 HB3 -0.05 0.07 0.17 -0.04 3.20 3.35 2difA6 HIS 39 HD2 -0.03 -0.01 -0.17 -0.04 6.97 6.72 2difA6 HIS 39 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 2difA6 ARG 40 H 0.03 0.53 -0.00 -0.55 8.46 8.46 2difA6 ARG 40 HA 0.00 0.07 0.55 -0.75 4.34 4.20 2difA6 ARG 40 HB2 -0.37 -0.00 0.12 -0.04 1.90 1.61 2difA6 ARG 40 HB3 -0.31 -0.05 0.17 -0.04 1.80 1.57 2difA6 ARG 40 HG2 -0.04 0.02 -0.02 -0.04 1.67 1.58 2difA6 ARG 40 HG3 -0.10 0.02 -0.06 -0.04 1.67 1.48 2difA6 ARG 40 HD2 -0.25 -0.06 -0.05 -0.04 3.22 2.81 2difA6 ARG 40 HD3 -0.21 -0.00 -0.00 -0.04 3.22 2.97 2difA6 ALA 41 H 0.00 0.45 -0.90 -0.55 8.40 7.41 2difA6 ALA 41 HA 0.05 0.07 0.25 -0.75 4.34 3.94 2difA6 ALA 41 HB3 0.05 -0.03 -0.01 -0.04 1.41 1.38 2difA6 HIS 42 H 0.18 0.38 -0.65 -0.55 8.41 7.76 2difA6 HIS 42 HA 0.06 0.09 0.79 -0.75 4.63 4.81 2difA6 HIS 42 HB2 0.15 0.06 -0.19 -0.04 3.26 3.23 2difA6 HIS 42 HB3 0.13 -0.10 -0.18 -0.04 3.20 3.00 2difA6 HIS 42 HD2 0.05 0.28 -0.22 -0.04 6.97 7.04 2difA6 HIS 42 HE1 0.08 -0.01 -0.05 -0.04 7.75 7.73 2difA6 THR 43 H 0.06 0.11 0.16 -0.55 8.28 8.06 2difA6 THR 43 HA 0.09 0.12 0.42 -0.75 4.39 4.27 2difA6 THR 43 HB 0.15 -0.21 0.19 -0.04 4.32 4.41 2difA6 THR 43 HG23 0.17 0.03 -0.13 -0.04 1.22 1.26 2difA6 VAL 44 H 0.10 0.26 0.21 -0.55 8.24 8.25 2difA6 VAL 44 HA 0.04 0.23 0.94 -0.75 4.13 4.57 2difA6 VAL 44 HB 0.05 0.04 0.07 -0.04 2.12 2.23 2difA6 VAL 44 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 2difA6 VAL 44 HG23 0.02 0.02 -0.39 -0.04 0.95 0.56 2difA6 VAL 45 H 0.07 0.60 0.31 -0.55 8.24 8.67 2difA6 VAL 45 HA 0.07 0.20 0.85 -0.75 4.13 4.49 2difA6 VAL 45 HB 0.10 0.09 0.07 -0.04 2.12 2.34 2difA6 VAL 45 HG13 0.24 0.03 -0.21 -0.04 0.97 0.98 2difA6 VAL 45 HG23 0.07 0.00 -0.13 -0.04 0.95 0.85 2difA6 PRO 46 HA 0.02 0.08 0.58 -0.51 4.44 4.61 2difA6 PRO 46 HB2 0.01 0.14 -0.17 -0.04 2.28 2.22 2difA6 PRO 46 HB3 0.01 0.00 -0.03 -0.04 2.02 1.97 2difA6 PRO 46 HG2 0.02 0.03 0.04 -0.04 2.03 2.07 2difA6 PRO 46 HG3 0.02 0.03 -0.07 -0.04 2.03 1.97 2difA6 PRO 46 HD2 0.05 0.12 0.22 -0.04 3.68 4.02 2difA6 PRO 46 HD3 0.03 0.13 0.15 -0.04 3.65 3.92 2difA6 LEU 47 H 0.01 0.54 0.30 -0.55 8.37 8.67 2difA6 LEU 47 HA -0.06 0.11 0.46 -0.75 4.35 4.10 2difA6 LEU 47 HB2 -0.00 0.03 0.12 -0.04 1.64 1.74 2difA6 LEU 47 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.54 2difA6 LEU 47 HG -0.05 0.01 -0.14 -0.04 1.64 1.42 2difA6 LEU 47 HD13 0.09 -0.02 -0.54 -0.04 0.93 0.42 2difA6 LEU 47 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 2difA6 SER 48 H -0.01 0.16 0.07 -0.55 8.46 8.14 2difA6 SER 48 HA -0.01 0.14 0.57 -0.75 4.49 4.43 2difA6 SER 48 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.96 2difA6 SER 48 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2difA6 GLY 49 H -0.01 0.11 -1.24 -0.55 8.43 6.75 2difA6 GLY 49 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 2difA6 GLY 49 HA3 0.00 0.13 0.46 -0.51 4.01 4.09 2difA6 PRO 50 HA 0.01 0.02 0.41 -0.51 4.44 4.36 2difA6 PRO 50 HB2 0.01 0.03 -0.11 -0.04 2.28 2.17 2difA6 PRO 50 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2difA6 PRO 50 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 2difA6 PRO 50 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2difA6 PRO 50 HD2 0.00 0.15 0.22 -0.04 3.68 4.01 2difA6 PRO 50 HD3 0.01 0.10 0.16 -0.04 3.65 3.88 2difA6 SER 51 H 0.01 0.10 0.09 -0.55 8.46 8.11 2difA6 SER 51 HA 0.00 0.17 0.81 -0.75 4.49 4.72 2difA6 SER 51 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 2difA6 SER 51 HB3 0.00 -0.04 0.18 -0.04 3.93 4.03 2difA6 SER 52 H 0.00 0.21 0.09 -0.55 8.46 8.22 2difA6 SER 52 HA 0.00 0.01 0.31 -0.75 4.49 4.06 2difA6 SER 52 HB2 0.00 0.04 0.10 -0.04 3.95 4.06 2difA6 SER 52 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 2difA6 GLY 53 H 0.00 0.15 0.07 -0.55 8.43 8.11 2difA6 GLY 53 HA2 0.00 0.12 0.27 -0.51 4.01 3.90 2difA6 GLY 53 HA3 0.00 0.12 0.19 -0.51 4.01 3.81