============================================================================= 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 2.915 1.319 16.750 -99.200 -91.000 HIS 15 0.900 -2.091 -5.622 19.408 -99.200 -91.000 PHE 21 1.000 4.274 -3.073 1.592 -99.200 -91.000 TYR 23 0.840 6.378 0.162 -2.643 -99.200 -91.000 HIS 37 0.900 8.777 1.974 8.603 -99.200 -91.000 HIS 39 0.900 13.316 11.688 11.371 -99.200 -91.000 HIS 42 0.900 12.899 2.503 5.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2difA4 GLY 1 HA2 0.00 -0.10 0.20 -0.51 4.01 3.60 2difA4 GLY 1 HA3 0.00 -0.01 0.12 -0.51 4.01 3.61 2difA4 SER 2 H 0.00 0.11 0.03 -0.55 8.46 8.06 2difA4 SER 2 HA 0.00 0.18 0.86 -0.75 4.49 4.78 2difA4 SER 2 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 2difA4 SER 2 HB3 0.00 -0.02 0.22 -0.04 3.93 4.09 2difA4 SER 3 H 0.00 0.38 0.00 -0.55 8.46 8.30 2difA4 SER 3 HA 0.00 0.00 0.52 -0.75 4.49 4.26 2difA4 SER 3 HB2 0.00 -0.04 -0.20 -0.04 3.95 3.67 2difA4 SER 3 HB3 0.00 0.08 -0.03 -0.04 3.93 3.94 2difA4 GLY 4 H -0.00 0.08 0.11 -0.55 8.43 8.08 2difA4 GLY 4 HA2 0.00 0.17 0.66 -0.51 4.01 4.33 2difA4 GLY 4 HA3 -0.00 0.00 0.31 -0.51 4.01 3.81 2difA4 SER 5 H -0.00 0.20 0.13 -0.55 8.46 8.23 2difA4 SER 5 HA -0.00 0.14 0.85 -0.75 4.49 4.72 2difA4 SER 5 HB2 0.00 0.08 -0.13 -0.04 3.95 3.86 2difA4 SER 5 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2difA4 SER 6 H -0.00 0.17 0.11 -0.55 8.46 8.20 2difA4 SER 6 HA -0.01 0.14 0.83 -0.75 4.49 4.69 2difA4 SER 6 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.01 2difA4 SER 6 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.92 2difA4 GLY 7 H -0.01 0.20 0.16 -0.55 8.43 8.23 2difA4 GLY 7 HA2 -0.01 0.15 0.66 -0.51 4.01 4.31 2difA4 GLY 7 HA3 -0.01 0.05 0.28 -0.51 4.01 3.82 2difA4 GLU 8 H -0.01 0.12 0.11 -0.55 8.60 8.28 2difA4 GLU 8 HA -0.01 0.14 0.64 -0.75 4.29 4.30 2difA4 GLU 8 HB2 -0.00 0.01 0.06 -0.04 2.09 2.12 2difA4 GLU 8 HB3 -0.00 -0.00 -0.08 -0.04 1.99 1.87 2difA4 GLU 8 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 2difA4 GLU 8 HG3 -0.00 0.04 0.04 -0.04 2.34 2.37 2difA4 SER 9 H -0.01 0.13 0.14 -0.55 8.46 8.17 2difA4 SER 9 HA -0.02 0.08 0.42 -0.75 4.49 4.21 2difA4 SER 9 HB2 0.00 -0.02 0.22 -0.04 3.95 4.11 2difA4 SER 9 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 2difA4 LEU 10 H -0.04 0.23 0.24 -0.55 8.37 8.25 2difA4 LEU 10 HA -0.00 0.32 0.84 -0.75 4.35 4.75 2difA4 LEU 10 HB2 -0.11 0.03 0.01 -0.04 1.64 1.53 2difA4 LEU 10 HB3 -0.05 -0.13 -0.25 -0.04 1.64 1.17 2difA4 LEU 10 HG -0.02 0.06 -0.42 -0.04 1.64 1.22 2difA4 LEU 10 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 2difA4 LEU 10 HD23 0.02 0.03 -0.72 -0.04 0.89 0.18 2difA4 CYS 11 H 0.05 0.36 0.18 -0.55 8.50 8.54 2difA4 CYS 11 HA 0.05 0.25 0.42 -0.75 4.58 4.55 2difA4 CYS 11 HB2 0.13 0.12 0.16 -0.04 2.97 3.34 2difA4 CYS 11 HB3 0.21 -0.41 0.26 -0.04 2.97 2.99 2difA4 PRO 12 HA -0.03 0.18 0.42 -0.51 4.44 4.50 2difA4 PRO 12 HB2 0.03 0.05 0.11 -0.04 2.28 2.43 2difA4 PRO 12 HB3 0.00 0.08 0.16 -0.04 2.02 2.22 2difA4 PRO 12 HG2 0.04 -0.00 0.03 -0.04 2.03 2.05 2difA4 PRO 12 HG3 0.02 0.09 0.09 -0.04 2.03 2.20 2difA4 PRO 12 HD2 0.06 -0.02 0.26 -0.04 3.68 3.94 2difA4 PRO 12 HD3 0.02 0.27 0.23 -0.04 3.65 4.13 2difA4 GLN 13 H 0.10 -0.29 -0.68 -0.55 8.47 7.05 2difA4 GLN 13 HA -0.01 0.31 0.89 -0.75 4.36 4.80 2difA4 GLN 13 HB2 -0.06 0.07 -0.10 -0.04 2.15 2.02 2difA4 GLN 13 HB3 -0.19 -0.14 0.02 -0.04 2.02 1.67 2difA4 GLN 13 HG2 -0.26 -0.03 -0.06 -0.04 2.40 2.01 2difA4 GLN 13 HG3 -0.40 0.02 -0.18 -0.04 2.39 1.78 2difA4 GLN 13 HE21 -0.08 -0.03 -0.02 -0.04 6.97 6.80 2difA4 GLN 13 HE22 -0.05 0.03 0.00 -0.04 7.69 7.63 2difA4 HIS 14 H 0.12 -0.18 0.04 -0.55 8.41 7.84 2difA4 HIS 14 HA 0.04 0.29 0.76 -0.75 4.63 4.97 2difA4 HIS 14 HB2 0.06 -0.15 0.11 -0.04 3.26 3.24 2difA4 HIS 14 HB3 0.04 0.06 0.07 -0.04 3.20 3.34 2difA4 HIS 14 HD2 0.02 0.10 -0.01 -0.04 6.97 7.04 2difA4 HIS 14 HE1 0.03 0.05 -0.02 -0.04 7.75 7.76 2difA4 HIS 15 H 0.25 0.10 0.04 -0.55 8.41 8.26 2difA4 HIS 15 HA 0.04 0.16 0.21 -0.75 4.63 4.28 2difA4 HIS 15 HB2 0.03 0.17 -0.32 -0.04 3.26 3.09 2difA4 HIS 15 HB3 0.02 -0.04 0.18 -0.04 3.20 3.33 2difA4 HIS 15 HD2 0.00 -0.15 -0.43 -0.04 6.97 6.35 2difA4 HIS 15 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.65 2difA4 GLU 16 H 0.13 -0.16 -0.14 -0.55 8.60 7.89 2difA4 GLU 16 HA 0.06 0.31 0.90 -0.75 4.29 4.81 2difA4 GLU 16 HB2 0.07 -0.17 -0.02 -0.04 2.09 1.93 2difA4 GLU 16 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 2difA4 GLU 16 HG2 0.09 0.25 -0.20 -0.04 2.34 2.44 2difA4 GLU 16 HG3 0.04 -0.06 -0.00 -0.04 2.34 2.28 2difA4 ALA 17 H 0.02 0.16 0.14 -0.55 8.40 8.18 2difA4 ALA 17 HA 0.01 0.15 0.38 -0.75 4.34 4.13 2difA4 ALA 17 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2difA4 LEU 18 H 0.01 0.51 0.27 -0.55 8.37 8.61 2difA4 LEU 18 HA 0.02 -0.00 0.67 -0.75 4.35 4.27 2difA4 LEU 18 HB2 0.02 0.05 0.23 -0.04 1.64 1.89 2difA4 LEU 18 HB3 0.03 0.09 0.02 -0.04 1.64 1.73 2difA4 LEU 18 HG 0.02 0.08 -0.05 -0.04 1.64 1.65 2difA4 LEU 18 HD13 0.02 -0.04 -0.42 -0.04 0.93 0.44 2difA4 LEU 18 HD23 0.04 -0.03 -0.42 -0.04 0.89 0.44 2difA4 SER 19 H 0.01 0.31 0.03 -0.55 8.46 8.26 2difA4 SER 19 HA 0.01 0.18 0.66 -0.75 4.49 4.59 2difA4 SER 19 HB2 0.01 -0.02 0.03 -0.04 3.95 3.92 2difA4 SER 19 HB3 0.01 -0.01 0.11 -0.04 3.93 3.99 2difA4 LEU 20 H 0.02 0.35 -0.59 -0.55 8.37 7.60 2difA4 LEU 20 HA 0.03 0.17 0.60 -0.75 4.35 4.40 2difA4 LEU 20 HB2 -0.00 -0.02 -0.39 -0.04 1.64 1.18 2difA4 LEU 20 HB3 -0.01 -0.05 -0.20 -0.04 1.64 1.34 2difA4 LEU 20 HG 0.01 -0.04 -0.62 -0.04 1.64 0.95 2difA4 LEU 20 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 2difA4 LEU 20 HD23 0.02 0.04 -0.13 -0.04 0.89 0.78 2difA4 PHE 21 H 0.06 0.41 0.15 -0.55 8.34 8.41 2difA4 PHE 21 HA -0.12 -0.01 0.89 -0.75 4.62 4.63 2difA4 PHE 21 HB2 -0.12 0.04 -0.16 -0.04 3.15 2.87 2difA4 PHE 21 HB3 -0.17 0.09 -0.01 -0.04 3.06 2.94 2difA4 PHE 21 HD2 -0.34 -0.07 -0.34 -0.04 7.28 6.48 2difA4 PHE 21 HE2 -0.41 0.05 -0.36 -0.04 7.38 6.62 2difA4 PHE 21 HZ -0.16 0.08 -0.12 -0.04 7.32 7.09 2difA4 CYS 22 H -0.73 0.64 0.23 -0.55 8.50 8.09 2difA4 CYS 22 HA -0.31 0.18 0.77 -0.75 4.58 4.47 2difA4 CYS 22 HB2 -0.72 -0.01 -0.01 -0.04 2.97 2.19 2difA4 CYS 22 HB3 -0.56 -0.01 0.13 -0.04 2.97 2.49 2difA4 TYR 23 H -0.02 0.85 0.39 -0.55 8.29 8.96 2difA4 TYR 23 HA 0.01 0.10 0.43 -0.75 4.56 4.35 2difA4 TYR 23 HB2 -0.02 0.11 0.29 -0.04 3.06 3.40 2difA4 TYR 23 HB3 0.00 0.03 0.02 -0.04 2.98 3.00 2difA4 TYR 23 HD2 0.09 0.05 -0.06 -0.04 7.15 7.19 2difA4 TYR 23 HE2 0.07 0.00 -0.06 -0.04 6.85 6.82 2difA4 GLU 24 H -0.04 0.09 0.10 -0.55 8.60 8.20 2difA4 GLU 24 HA -0.05 0.10 0.34 -0.75 4.29 3.93 2difA4 GLU 24 HB2 -0.26 -0.08 0.18 -0.04 2.09 1.89 2difA4 GLU 24 HB3 -0.82 -0.09 0.04 -0.04 1.99 1.08 2difA4 GLU 24 HG2 0.03 0.07 0.01 -0.04 2.34 2.42 2difA4 GLU 24 HG3 -0.11 0.03 -0.11 -0.04 2.34 2.11 2difA4 ASP 25 H -0.33 -0.06 -0.35 -0.55 8.40 7.12 2difA4 ASP 25 HA -0.09 0.12 0.48 -0.75 4.63 4.40 2difA4 ASP 25 HB2 -0.21 -0.07 -0.03 -0.04 2.71 2.36 2difA4 ASP 25 HB3 -0.06 0.03 0.00 -0.04 2.70 2.64 2difA4 GLN 26 H -0.33 0.05 -0.42 -0.55 8.47 7.22 2difA4 GLN 26 HA -0.23 -0.01 0.39 -0.75 4.36 3.76 2difA4 GLN 26 HB2 0.02 0.10 -0.31 -0.04 2.15 1.92 2difA4 GLN 26 HB3 0.04 0.04 0.32 -0.04 2.02 2.38 2difA4 GLN 26 HG2 0.11 -0.04 0.05 -0.04 2.40 2.48 2difA4 GLN 26 HG3 0.25 -0.08 0.13 -0.04 2.39 2.65 2difA4 GLN 26 HE21 0.11 0.29 0.04 -0.04 6.97 7.36 2difA4 GLN 26 HE22 0.33 -0.20 0.04 -0.04 7.69 7.82 2difA4 GLU 27 H -0.66 0.20 0.00 -0.55 8.60 7.60 2difA4 GLU 27 HA 0.05 0.19 0.85 -0.75 4.29 4.63 2difA4 GLU 27 HB2 -0.03 0.01 0.01 -0.04 2.09 2.05 2difA4 GLU 27 HB3 -0.06 0.15 -0.26 -0.04 1.99 1.77 2difA4 GLU 27 HG2 -0.23 -0.13 -0.06 -0.04 2.34 1.88 2difA4 GLU 27 HG3 -0.08 0.01 -0.34 -0.04 2.34 1.89 2difA4 ALA 28 H 0.11 0.18 0.14 -0.55 8.40 8.28 2difA4 ALA 28 HA 0.15 0.04 0.75 -0.75 4.34 4.53 2difA4 ALA 28 HB3 0.11 0.04 0.15 -0.04 1.41 1.66 2difA4 VAL 29 H -0.05 0.29 0.16 -0.55 8.24 8.10 2difA4 VAL 29 HA 0.02 0.16 0.86 -0.75 4.13 4.42 2difA4 VAL 29 HB 0.03 -0.19 0.06 -0.04 2.12 1.98 2difA4 VAL 29 HG13 -0.24 0.03 -0.23 -0.04 0.97 0.49 2difA4 VAL 29 HG23 -0.14 0.00 -0.29 -0.04 0.95 0.48 2difA4 CYS 30 H 0.03 0.02 0.12 -0.55 8.50 8.12 2difA4 CYS 30 HA 0.00 0.29 0.92 -0.75 4.58 5.03 2difA4 CYS 30 HB2 -0.02 0.03 0.09 -0.04 2.97 3.03 2difA4 CYS 30 HB3 0.03 0.08 -0.07 -0.04 2.97 2.97 2difA4 LEU 31 H -0.03 0.27 0.14 -0.55 8.37 8.20 2difA4 LEU 31 HA -0.01 0.14 0.33 -0.75 4.35 4.06 2difA4 LEU 31 HB2 -0.03 -0.05 0.16 -0.04 1.64 1.68 2difA4 LEU 31 HB3 -0.02 0.08 -0.03 -0.04 1.64 1.63 2difA4 LEU 31 HG -0.00 0.05 0.04 -0.04 1.64 1.69 2difA4 LEU 31 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2difA4 LEU 31 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.89 2difA4 ILE 32 H -0.15 0.02 -0.18 -0.55 8.25 7.39 2difA4 ILE 32 HA -0.09 0.17 0.41 -0.75 4.18 3.92 2difA4 ILE 32 HB -0.89 -0.18 0.11 -0.04 1.89 0.89 2difA4 ILE 32 HG12 -0.10 0.10 0.01 -0.04 1.49 1.46 2difA4 ILE 32 HG13 -0.16 -0.10 0.05 -0.04 1.21 0.96 2difA4 ILE 32 HG23 -0.10 0.04 -0.12 -0.04 0.93 0.71 2difA4 ILE 32 HD13 -0.12 0.02 0.02 -0.04 0.88 0.75 2difA4 CYS 33 H -0.26 0.00 -0.08 -0.55 8.50 7.61 2difA4 CYS 33 HA 0.08 0.08 0.30 -0.75 4.58 4.28 2difA4 CYS 33 HB2 0.08 -0.18 0.12 -0.04 2.97 2.95 2difA4 CYS 33 HB3 0.30 0.08 -0.04 -0.04 2.97 3.27 2difA4 ALA 34 H 0.05 0.37 -0.59 -0.55 8.40 7.69 2difA4 ALA 34 HA 0.18 -0.09 0.25 -0.75 4.34 3.93 2difA4 ALA 34 HB3 0.04 0.09 -0.02 -0.04 1.41 1.48 2difA4 ILE 35 H 0.03 0.49 -0.12 -0.55 8.25 8.10 2difA4 ILE 35 HA 0.05 -0.00 0.32 -0.75 4.18 3.80 2difA4 ILE 35 HB 0.01 0.02 0.09 -0.04 1.89 1.97 2difA4 ILE 35 HG12 0.02 -0.03 0.07 -0.04 1.49 1.52 2difA4 ILE 35 HG13 0.01 0.14 0.20 -0.04 1.21 1.52 2difA4 ILE 35 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 2difA4 ILE 35 HD13 -0.00 -0.03 0.02 -0.04 0.88 0.82 2difA4 SER 36 H 0.01 0.27 -0.24 -0.55 8.46 7.95 2difA4 SER 36 HA -0.04 0.05 0.42 -0.75 4.49 4.17 2difA4 SER 36 HB2 -0.07 -0.03 0.09 -0.04 3.95 3.90 2difA4 SER 36 HB3 -0.22 -0.01 0.15 -0.04 3.93 3.81 2difA4 HIS 37 H -0.08 0.34 0.02 -0.55 8.41 8.14 2difA4 HIS 37 HA 0.05 0.02 0.32 -0.75 4.63 4.27 2difA4 HIS 37 HB2 0.07 0.04 0.11 -0.04 3.26 3.44 2difA4 HIS 37 HB3 0.18 -0.06 -0.08 -0.04 3.20 3.19 2difA4 HIS 37 HD2 0.03 0.00 -0.67 -0.04 6.97 6.29 2difA4 HIS 37 HE1 0.03 0.03 -0.06 -0.04 7.75 7.70 2difA4 THR 38 H 0.17 0.64 -0.02 -0.55 8.28 8.52 2difA4 THR 38 HA 0.09 0.04 0.39 -0.75 4.39 4.14 2difA4 THR 38 HB 0.04 -0.03 0.04 -0.04 4.32 4.34 2difA4 THR 38 HG23 0.07 -0.05 -0.04 -0.04 1.22 1.16 2difA4 HIS 39 H 0.12 0.35 -0.68 -0.55 8.41 7.66 2difA4 HIS 39 HA -0.01 0.03 0.62 -0.75 4.63 4.51 2difA4 HIS 39 HB2 -0.02 0.21 0.23 -0.04 3.26 3.64 2difA4 HIS 39 HB3 -0.04 0.03 0.15 -0.04 3.20 3.29 2difA4 HIS 39 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 2difA4 HIS 39 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 2difA4 ARG 40 H 0.01 0.57 0.12 -0.55 8.46 8.60 2difA4 ARG 40 HA -0.04 0.08 0.58 -0.75 4.34 4.21 2difA4 ARG 40 HB2 -0.33 -0.01 0.09 -0.04 1.90 1.61 2difA4 ARG 40 HB3 -0.37 -0.05 0.13 -0.04 1.80 1.47 2difA4 ARG 40 HG2 -0.07 0.05 -0.04 -0.04 1.67 1.57 2difA4 ARG 40 HG3 -0.15 -0.09 -0.04 -0.04 1.67 1.34 2difA4 ARG 40 HD2 -0.09 -0.01 0.04 -0.04 3.22 3.11 2difA4 ARG 40 HD3 -0.02 0.06 -0.02 -0.04 3.22 3.19 2difA4 ALA 41 H -0.03 0.21 -0.92 -0.55 8.40 7.11 2difA4 ALA 41 HA 0.00 0.06 0.24 -0.75 4.34 3.90 2difA4 ALA 41 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 2difA4 HIS 42 H 0.11 0.33 -0.17 -0.55 8.41 8.13 2difA4 HIS 42 HA 0.05 0.17 0.86 -0.75 4.63 4.95 2difA4 HIS 42 HB2 0.15 0.01 -0.14 -0.04 3.26 3.24 2difA4 HIS 42 HB3 0.08 -0.12 -0.19 -0.04 3.20 2.92 2difA4 HIS 42 HD2 0.05 0.17 -0.06 -0.04 6.97 7.08 2difA4 HIS 42 HE1 0.07 0.00 -0.06 -0.04 7.75 7.72 2difA4 THR 43 H 0.11 0.11 0.14 -0.55 8.28 8.09 2difA4 THR 43 HA 0.08 0.17 0.60 -0.75 4.39 4.50 2difA4 THR 43 HB 0.09 -0.15 0.24 -0.04 4.32 4.46 2difA4 THR 43 HG23 0.02 0.03 -0.05 -0.04 1.22 1.17 2difA4 VAL 44 H 0.09 0.31 0.25 -0.55 8.24 8.34 2difA4 VAL 44 HA 0.04 0.27 1.09 -0.75 4.13 4.78 2difA4 VAL 44 HB 0.04 0.05 0.02 -0.04 2.12 2.18 2difA4 VAL 44 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.59 2difA4 VAL 44 HG23 -0.08 -0.05 -0.35 -0.04 0.95 0.44 2difA4 VAL 45 H 0.09 0.56 0.32 -0.55 8.24 8.66 2difA4 VAL 45 HA 0.08 0.20 0.83 -0.75 4.13 4.49 2difA4 VAL 45 HB 0.11 0.09 0.08 -0.04 2.12 2.36 2difA4 VAL 45 HG13 0.23 0.00 -0.25 -0.04 0.97 0.91 2difA4 VAL 45 HG23 0.16 -0.00 -0.11 -0.04 0.95 0.95 2difA4 PRO 46 HA 0.03 0.23 0.55 -0.51 4.44 4.73 2difA4 PRO 46 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.22 2difA4 PRO 46 HB3 0.02 0.07 0.16 -0.04 2.02 2.22 2difA4 PRO 46 HG2 0.03 0.03 0.07 -0.04 2.03 2.11 2difA4 PRO 46 HG3 0.02 0.08 0.07 -0.04 2.03 2.17 2difA4 PRO 46 HD2 0.05 0.10 0.25 -0.04 3.68 4.04 2difA4 PRO 46 HD3 0.04 0.14 0.19 -0.04 3.65 3.98 2difA4 LEU 47 H 0.01 0.22 -0.05 -0.55 8.37 8.01 2difA4 LEU 47 HA -0.04 0.10 0.61 -0.75 4.35 4.27 2difA4 LEU 47 HB2 -0.01 0.01 0.10 -0.04 1.64 1.71 2difA4 LEU 47 HB3 -0.03 0.02 -0.05 -0.04 1.64 1.54 2difA4 LEU 47 HG -0.12 0.00 -0.04 -0.04 1.64 1.45 2difA4 LEU 47 HD13 0.01 -0.01 -0.32 -0.04 0.93 0.56 2difA4 LEU 47 HD23 -0.02 0.03 -0.00 -0.04 0.89 0.85 2difA4 SER 48 H -0.03 0.20 0.15 -0.55 8.46 8.23 2difA4 SER 48 HA -0.01 0.04 0.29 -0.75 4.49 4.05 2difA4 SER 48 HB2 -0.03 -0.04 -0.00 -0.04 3.95 3.84 2difA4 SER 48 HB3 -0.02 0.08 -0.14 -0.04 3.93 3.81 2difA4 GLY 49 H -0.00 -0.07 -1.18 -0.55 8.43 6.63 2difA4 GLY 49 HA2 0.00 0.07 0.45 -0.51 4.01 4.02 2difA4 GLY 49 HA3 0.01 -0.04 0.18 -0.51 4.01 3.64 2difA4 PRO 50 HA 0.00 0.11 0.39 -0.51 4.44 4.43 2difA4 PRO 50 HB2 0.00 -0.15 0.06 -0.04 2.28 2.15 2difA4 PRO 50 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 2difA4 PRO 50 HG2 0.00 -0.04 -0.04 -0.04 2.03 1.91 2difA4 PRO 50 HG3 0.00 0.07 0.05 -0.04 2.03 2.12 2difA4 PRO 50 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 2difA4 PRO 50 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 2difA4 SER 51 H 0.00 0.07 0.15 -0.55 8.46 8.14 2difA4 SER 51 HA 0.01 0.24 0.68 -0.75 4.49 4.67 2difA4 SER 51 HB2 0.00 0.04 0.07 -0.04 3.95 4.03 2difA4 SER 51 HB3 0.00 -0.08 0.16 -0.04 3.93 3.97 2difA4 SER 52 H 0.00 0.03 0.10 -0.55 8.46 8.06 2difA4 SER 52 HA 0.00 0.05 0.32 -0.75 4.49 4.12 2difA4 SER 52 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 2difA4 SER 52 HB3 0.00 -0.04 0.13 -0.04 3.93 3.98 2difA4 GLY 53 H 0.01 -0.15 -0.97 -0.55 8.43 6.77 2difA4 GLY 53 HA2 0.01 0.01 0.01 -0.51 4.01 3.53 2difA4 GLY 53 HA3 0.01 0.15 0.05 -0.51 4.01 3.70