============================================================================= 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 4.049 2.511 2.857 -99.200 -91.000 HIS 15 0.900 0.641 -3.013 6.598 -99.200 -91.000 PHE 21 1.000 6.506 -2.970 -12.162 -99.200 -91.000 TYR 23 0.840 8.753 0.064 -16.164 -99.200 -91.000 HIS 37 0.900 14.570 9.754 1.322 -99.200 -91.000 HIS 39 0.900 9.764 2.421 -4.455 -99.200 -91.000 HIS 42 0.900 13.133 5.154 -7.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA4 GLY 1 HA2 0.00 -0.03 0.21 -0.51 4.01 3.68 2didA4 GLY 1 HA3 0.00 -0.04 0.22 -0.51 4.01 3.68 2didA4 SER 2 H 0.00 0.10 0.07 -0.55 8.46 8.09 2didA4 SER 2 HA 0.00 0.07 0.37 -0.75 4.49 4.18 2didA4 SER 2 HB2 0.00 -0.15 -0.05 -0.04 3.95 3.71 2didA4 SER 2 HB3 0.00 0.06 0.04 -0.04 3.93 3.98 2didA4 SER 3 H 0.00 0.10 0.04 -0.55 8.46 8.06 2didA4 SER 3 HA -0.00 0.14 0.46 -0.75 4.49 4.34 2didA4 SER 3 HB2 -0.00 0.04 0.12 -0.04 3.95 4.07 2didA4 SER 3 HB3 -0.00 -0.05 0.20 -0.04 3.93 4.04 2didA4 GLY 4 H 0.00 0.51 0.24 -0.55 8.43 8.63 2didA4 GLY 4 HA2 0.00 0.04 0.33 -0.51 4.01 3.88 2didA4 GLY 4 HA3 -0.00 0.06 0.67 -0.51 4.01 4.23 2didA4 SER 5 H 0.00 0.22 0.04 -0.55 8.46 8.18 2didA4 SER 5 HA 0.00 0.25 0.83 -0.75 4.49 4.83 2didA4 SER 5 HB2 0.01 -0.02 0.10 -0.04 3.95 3.99 2didA4 SER 5 HB3 0.01 -0.01 0.19 -0.04 3.93 4.08 2didA4 SER 6 H 0.00 0.16 -0.43 -0.55 8.46 7.64 2didA4 SER 6 HA 0.01 0.21 0.82 -0.75 4.49 4.77 2didA4 SER 6 HB2 0.00 -0.06 -0.07 -0.04 3.95 3.78 2didA4 SER 6 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 2didA4 GLY 7 H 0.01 0.17 0.01 -0.55 8.43 8.07 2didA4 GLY 7 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 2didA4 GLY 7 HA3 0.01 0.23 0.92 -0.51 4.01 4.65 2didA4 GLU 8 H 0.01 0.29 -0.18 -0.55 8.60 8.16 2didA4 GLU 8 HA 0.01 0.14 0.86 -0.75 4.29 4.55 2didA4 GLU 8 HB2 0.01 -0.00 0.03 -0.04 2.09 2.08 2didA4 GLU 8 HB3 0.01 0.01 -0.06 -0.04 1.99 1.91 2didA4 GLU 8 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.25 2didA4 GLU 8 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2didA4 SER 9 H 0.02 0.17 0.05 -0.55 8.46 8.15 2didA4 SER 9 HA 0.02 0.21 0.79 -0.75 4.49 4.75 2didA4 SER 9 HB2 0.02 -0.02 0.13 -0.04 3.95 4.04 2didA4 SER 9 HB3 0.03 0.03 0.03 -0.04 3.93 3.98 2didA4 LEU 10 H 0.04 0.31 0.12 -0.55 8.37 8.29 2didA4 LEU 10 HA 0.05 0.25 0.35 -0.75 4.35 4.24 2didA4 LEU 10 HB2 0.06 0.06 -0.18 -0.04 1.64 1.54 2didA4 LEU 10 HB3 0.10 -0.16 -0.41 -0.04 1.64 1.13 2didA4 LEU 10 HG 0.04 -0.01 -1.01 -0.04 1.64 0.61 2didA4 LEU 10 HD13 0.04 0.02 -0.19 -0.04 0.93 0.75 2didA4 LEU 10 HD23 0.05 0.06 -0.39 -0.04 0.89 0.56 2didA4 CYS 11 H 0.06 0.29 0.18 -0.55 8.50 8.48 2didA4 CYS 11 HA 0.05 0.27 0.47 -0.75 4.58 4.62 2didA4 CYS 11 HB2 0.07 0.15 0.19 -0.04 2.97 3.34 2didA4 CYS 11 HB3 0.08 -0.41 0.26 -0.04 2.97 2.85 2didA4 PRO 12 HA 0.11 0.17 0.41 -0.51 4.44 4.62 2didA4 PRO 12 HB2 0.03 0.05 0.09 -0.04 2.28 2.42 2didA4 PRO 12 HB3 0.04 0.08 0.16 -0.04 2.02 2.26 2didA4 PRO 12 HG2 0.02 0.00 0.03 -0.04 2.03 2.04 2didA4 PRO 12 HG3 0.03 0.09 0.11 -0.04 2.03 2.22 2didA4 PRO 12 HD2 0.04 0.00 0.27 -0.04 3.68 3.95 2didA4 PRO 12 HD3 0.04 0.27 0.27 -0.04 3.65 4.19 2didA4 GLN 13 H -0.05 -0.28 -0.62 -0.55 8.47 6.98 2didA4 GLN 13 HA -0.12 0.31 0.88 -0.75 4.36 4.68 2didA4 GLN 13 HB2 -0.12 0.08 -0.09 -0.04 2.15 1.98 2didA4 GLN 13 HB3 -0.25 -0.13 0.01 -0.04 2.02 1.61 2didA4 GLN 13 HG2 -0.37 -0.04 -0.08 -0.04 2.40 1.86 2didA4 GLN 13 HG3 -0.52 0.03 -0.22 -0.04 2.39 1.64 2didA4 GLN 13 HE21 -0.08 -0.04 -0.03 -0.04 6.97 6.78 2didA4 GLN 13 HE22 -0.06 0.03 -0.01 -0.04 7.69 7.61 2didA4 HIS 14 H -0.15 -0.22 0.01 -0.55 8.41 7.50 2didA4 HIS 14 HA -0.33 0.30 0.79 -0.75 4.63 4.63 2didA4 HIS 14 HB2 -0.09 -0.16 0.09 -0.04 3.26 3.06 2didA4 HIS 14 HB3 -0.09 0.07 0.02 -0.04 3.20 3.15 2didA4 HIS 14 HD2 -0.04 -0.08 0.01 -0.04 6.97 6.81 2didA4 HIS 14 HE1 -0.02 0.06 -0.11 -0.04 7.75 7.64 2didA4 HIS 15 H -0.07 0.06 0.06 -0.55 8.41 7.92 2didA4 HIS 15 HA 0.03 0.15 0.20 -0.75 4.63 4.27 2didA4 HIS 15 HB2 0.03 0.11 0.19 -0.04 3.26 3.56 2didA4 HIS 15 HB3 0.02 -0.02 0.05 -0.04 3.20 3.21 2didA4 HIS 15 HD2 0.00 0.12 -0.23 -0.04 6.97 6.82 2didA4 HIS 15 HE1 -0.01 -0.02 -0.11 -0.04 7.75 7.57 2didA4 GLU 16 H 0.08 -0.15 0.02 -0.55 8.60 8.00 2didA4 GLU 16 HA 0.05 0.31 0.94 -0.75 4.29 4.84 2didA4 GLU 16 HB2 0.02 -0.19 -0.02 -0.04 2.09 1.85 2didA4 GLU 16 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 2didA4 GLU 16 HG2 0.04 0.15 -0.03 -0.04 2.34 2.46 2didA4 GLU 16 HG3 0.04 0.11 -0.23 -0.04 2.34 2.22 2didA4 ALA 17 H 0.02 0.17 0.15 -0.55 8.40 8.19 2didA4 ALA 17 HA 0.02 0.41 0.48 -0.75 4.34 4.50 2didA4 ALA 17 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 2didA4 LEU 18 H 0.02 0.33 -0.02 -0.55 8.37 8.17 2didA4 LEU 18 HA 0.02 0.02 0.68 -0.75 4.35 4.32 2didA4 LEU 18 HB2 0.03 -0.03 0.05 -0.04 1.64 1.65 2didA4 LEU 18 HB3 0.03 0.07 -0.04 -0.04 1.64 1.67 2didA4 LEU 18 HG 0.04 -0.08 -0.37 -0.04 1.64 1.19 2didA4 LEU 18 HD13 0.04 -0.00 -0.19 -0.04 0.93 0.74 2didA4 LEU 18 HD23 0.03 0.02 -0.31 -0.04 0.89 0.58 2didA4 SER 19 H 0.01 0.19 0.16 -0.55 8.46 8.27 2didA4 SER 19 HA 0.03 0.21 0.80 -0.75 4.49 4.77 2didA4 SER 19 HB2 0.01 -0.05 -0.16 -0.04 3.95 3.71 2didA4 SER 19 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 2didA4 LEU 20 H 0.04 0.28 -0.00 -0.55 8.37 8.13 2didA4 LEU 20 HA 0.07 0.29 0.89 -0.75 4.35 4.84 2didA4 LEU 20 HB2 -0.01 0.06 -0.30 -0.04 1.64 1.35 2didA4 LEU 20 HB3 0.02 -0.05 -0.13 -0.04 1.64 1.44 2didA4 LEU 20 HG 0.01 -0.05 -0.68 -0.04 1.64 0.88 2didA4 LEU 20 HD13 -0.02 -0.07 -0.47 -0.04 0.93 0.33 2didA4 LEU 20 HD23 0.03 0.03 -0.17 -0.04 0.89 0.73 2didA4 PHE 21 H 0.16 0.52 0.27 -0.55 8.34 8.74 2didA4 PHE 21 HA -0.02 0.02 0.94 -0.75 4.62 4.81 2didA4 PHE 21 HB2 -0.02 0.03 -0.17 -0.04 3.15 2.95 2didA4 PHE 21 HB3 0.01 0.03 -0.00 -0.04 3.06 3.05 2didA4 PHE 21 HD2 -0.05 -0.07 -0.29 -0.04 7.28 6.82 2didA4 PHE 21 HE2 -0.53 0.01 -0.24 -0.04 7.38 6.57 2didA4 PHE 21 HZ -0.24 0.03 -0.08 -0.04 7.32 7.00 2didA4 CYS 22 H -0.55 0.62 0.28 -0.55 8.50 8.30 2didA4 CYS 22 HA -0.03 0.23 0.86 -0.75 4.58 4.89 2didA4 CYS 22 HB2 -0.16 0.01 0.01 -0.04 2.97 2.80 2didA4 CYS 22 HB3 -0.11 -0.12 0.02 -0.04 2.97 2.72 2didA4 TYR 23 H 0.17 0.54 0.31 -0.55 8.29 8.76 2didA4 TYR 23 HA 0.01 0.18 0.65 -0.75 4.56 4.64 2didA4 TYR 23 HB2 0.01 0.07 0.27 -0.04 3.06 3.37 2didA4 TYR 23 HB3 0.02 0.04 0.01 -0.04 2.98 3.01 2didA4 TYR 23 HD2 0.13 0.04 -0.02 -0.04 7.15 7.26 2didA4 TYR 23 HE2 0.12 0.00 -0.06 -0.04 6.85 6.87 2didA4 GLU 24 H 0.00 0.09 0.15 -0.55 8.60 8.30 2didA4 GLU 24 HA -0.04 0.11 0.36 -0.75 4.29 3.96 2didA4 GLU 24 HB2 -0.25 -0.02 0.17 -0.04 2.09 1.96 2didA4 GLU 24 HB3 -0.52 -0.07 0.06 -0.04 1.99 1.43 2didA4 GLU 24 HG2 -0.23 0.03 -0.15 -0.04 2.34 1.95 2didA4 GLU 24 HG3 -0.12 0.02 0.07 -0.04 2.34 2.28 2didA4 ASP 25 H -0.11 -0.10 -0.50 -0.55 8.40 7.14 2didA4 ASP 25 HA -0.05 0.21 0.64 -0.75 4.63 4.67 2didA4 ASP 25 HB2 0.05 -0.09 -0.10 -0.04 2.71 2.53 2didA4 ASP 25 HB3 0.03 0.05 -0.01 -0.04 2.70 2.72 2didA4 GLN 26 H -0.21 -0.09 -0.51 -0.55 8.47 7.11 2didA4 GLN 26 HA -0.32 0.07 0.43 -0.75 4.36 3.79 2didA4 GLN 26 HB2 -0.03 0.17 -0.37 -0.04 2.15 1.88 2didA4 GLN 26 HB3 0.02 -0.09 0.27 -0.04 2.02 2.18 2didA4 GLN 26 HG2 -0.01 0.30 -0.01 -0.04 2.40 2.63 2didA4 GLN 26 HG3 0.02 -0.07 -0.01 -0.04 2.39 2.29 2didA4 GLN 26 HE21 -0.06 0.07 0.14 -0.04 6.97 7.08 2didA4 GLN 26 HE22 -0.17 -0.07 0.01 -0.04 7.69 7.42 2didA4 GLU 27 H -0.38 0.03 -0.16 -0.55 8.60 7.54 2didA4 GLU 27 HA -0.03 0.22 0.88 -0.75 4.29 4.60 2didA4 GLU 27 HB2 -0.03 -0.11 -0.15 -0.04 2.09 1.76 2didA4 GLU 27 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 2didA4 GLU 27 HG2 -0.00 0.03 -0.11 -0.04 2.34 2.21 2didA4 GLU 27 HG3 -0.04 0.25 -0.68 -0.04 2.34 1.82 2didA4 ALA 28 H 0.03 0.19 0.14 -0.55 8.40 8.21 2didA4 ALA 28 HA 0.07 0.09 0.77 -0.75 4.34 4.52 2didA4 ALA 28 HB3 0.10 0.02 0.14 -0.04 1.41 1.62 2didA4 VAL 29 H -0.06 0.22 0.13 -0.55 8.24 7.97 2didA4 VAL 29 HA -0.09 0.15 0.83 -0.75 4.13 4.27 2didA4 VAL 29 HB -0.29 -0.11 0.05 -0.04 2.12 1.73 2didA4 VAL 29 HG13 -0.74 0.04 -0.18 -0.04 0.97 0.05 2didA4 VAL 29 HG23 -0.15 0.01 -0.29 -0.04 0.95 0.48 2didA4 CYS 30 H -0.06 0.05 0.16 -0.55 8.50 8.10 2didA4 CYS 30 HA -0.02 0.26 0.94 -0.75 4.58 5.00 2didA4 CYS 30 HB2 -0.03 0.09 0.09 -0.04 2.97 3.07 2didA4 CYS 30 HB3 0.01 0.09 -0.01 -0.04 2.97 3.02 2didA4 LEU 31 H -0.04 0.31 0.13 -0.55 8.37 8.23 2didA4 LEU 31 HA -0.04 0.12 0.31 -0.75 4.35 3.98 2didA4 LEU 31 HB2 -0.03 0.08 0.06 -0.04 1.64 1.71 2didA4 LEU 31 HB3 -0.03 0.05 0.13 -0.04 1.64 1.76 2didA4 LEU 31 HG -0.07 -0.24 -0.00 -0.04 1.64 1.29 2didA4 LEU 31 HD13 -0.05 0.02 -0.22 -0.04 0.93 0.64 2didA4 LEU 31 HD23 -0.02 0.02 0.01 -0.04 0.89 0.86 2didA4 ILE 32 H -0.15 -0.00 -0.32 -0.55 8.25 7.22 2didA4 ILE 32 HA -0.15 0.18 0.34 -0.75 4.18 3.80 2didA4 ILE 32 HB -0.76 -0.14 -0.00 -0.04 1.89 0.94 2didA4 ILE 32 HG12 -0.13 0.10 -0.03 -0.04 1.49 1.39 2didA4 ILE 32 HG13 -0.15 -0.11 -0.01 -0.04 1.21 0.91 2didA4 ILE 32 HG23 -0.43 0.03 -0.16 -0.04 0.93 0.34 2didA4 ILE 32 HD13 -0.10 0.01 -0.03 -0.04 0.88 0.72 2didA4 CYS 33 H -0.23 -0.06 -0.24 -0.55 8.50 7.42 2didA4 CYS 33 HA 0.01 0.02 0.28 -0.75 4.58 4.14 2didA4 CYS 33 HB2 -0.13 -0.06 0.17 -0.04 2.97 2.91 2didA4 CYS 33 HB3 -0.20 0.08 -0.07 -0.04 2.97 2.73 2didA4 ALA 34 H -0.08 0.42 -0.20 -0.55 8.40 7.99 2didA4 ALA 34 HA 0.00 0.01 0.30 -0.75 4.34 3.90 2didA4 ALA 34 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 2didA4 ILE 35 H -0.04 0.27 -0.37 -0.55 8.25 7.56 2didA4 ILE 35 HA -0.01 0.11 0.64 -0.75 4.18 4.16 2didA4 ILE 35 HB -0.02 -0.04 0.20 -0.04 1.89 1.98 2didA4 ILE 35 HG12 -0.05 0.20 0.10 -0.04 1.49 1.71 2didA4 ILE 35 HG13 -0.04 0.09 -0.03 -0.04 1.21 1.19 2didA4 ILE 35 HG23 -0.02 -0.03 -0.01 -0.04 0.93 0.83 2didA4 ILE 35 HD13 -0.03 -0.04 0.01 -0.04 0.88 0.78 2didA4 SER 36 H 0.02 0.62 -0.73 -0.55 8.46 7.83 2didA4 SER 36 HA 0.03 0.15 0.86 -0.75 4.49 4.77 2didA4 SER 36 HB2 0.02 0.18 -0.02 -0.04 3.95 4.09 2didA4 SER 36 HB3 0.11 -0.09 0.02 -0.04 3.93 3.93 2didA4 HIS 37 H 0.13 0.11 0.09 -0.55 8.41 8.20 2didA4 HIS 37 HA -0.04 0.14 0.39 -0.75 4.63 4.37 2didA4 HIS 37 HB2 -0.01 0.03 0.12 -0.04 3.26 3.36 2didA4 HIS 37 HB3 -0.01 -0.09 0.13 -0.04 3.20 3.18 2didA4 HIS 37 HD2 -0.01 -0.00 0.00 -0.04 6.97 6.91 2didA4 HIS 37 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.65 2didA4 THR 38 H 0.10 0.04 -0.03 -0.55 8.28 7.85 2didA4 THR 38 HA -0.02 0.09 0.34 -0.75 4.39 4.04 2didA4 THR 38 HB 0.06 -0.08 0.02 -0.04 4.32 4.28 2didA4 THR 38 HG23 -0.18 0.01 -0.11 -0.04 1.22 0.90 2didA4 HIS 39 H 0.10 0.02 -0.45 -0.55 8.41 7.53 2didA4 HIS 39 HA -0.23 0.14 0.64 -0.75 4.63 4.42 2didA4 HIS 39 HB2 0.01 0.14 -0.15 -0.04 3.26 3.23 2didA4 HIS 39 HB3 0.05 -0.04 0.01 -0.04 3.20 3.17 2didA4 HIS 39 HD2 0.05 -0.04 -0.12 -0.04 6.97 6.81 2didA4 HIS 39 HE1 0.01 -0.04 -0.12 -0.04 7.75 7.55 2didA4 ARG 40 H -0.25 0.40 -0.58 -0.55 8.46 7.48 2didA4 ARG 40 HA -0.08 0.15 0.73 -0.75 4.34 4.39 2didA4 ARG 40 HB2 -0.13 0.06 0.21 -0.04 1.90 2.00 2didA4 ARG 40 HB3 -0.16 -0.01 0.13 -0.04 1.80 1.72 2didA4 ARG 40 HG2 -0.18 -0.06 -0.02 -0.04 1.67 1.36 2didA4 ARG 40 HG3 -0.10 -0.02 -0.16 -0.04 1.67 1.35 2didA4 ARG 40 HD2 -0.06 -0.01 0.11 -0.04 3.22 3.21 2didA4 ARG 40 HD3 -0.10 0.00 -0.09 -0.04 3.22 2.98 2didA4 ALA 41 H -0.04 0.17 0.20 -0.55 8.40 8.19 2didA4 ALA 41 HA 0.01 0.01 0.36 -0.75 4.34 3.97 2didA4 ALA 41 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 2didA4 HIS 42 H 0.10 0.17 -0.22 -0.55 8.41 7.91 2didA4 HIS 42 HA 0.03 0.21 0.85 -0.75 4.63 4.97 2didA4 HIS 42 HB2 0.10 0.16 -0.21 -0.04 3.26 3.28 2didA4 HIS 42 HB3 0.10 -0.17 -0.11 -0.04 3.20 2.97 2didA4 HIS 42 HD2 0.01 0.18 -0.11 -0.04 6.97 7.01 2didA4 HIS 42 HE1 -0.14 0.01 -0.02 -0.04 7.75 7.55 2didA4 THR 43 H 0.05 0.08 0.12 -0.55 8.28 7.99 2didA4 THR 43 HA 0.04 0.22 0.75 -0.75 4.39 4.65 2didA4 THR 43 HB 0.01 -0.18 0.29 -0.04 4.32 4.40 2didA4 THR 43 HG23 -0.13 0.03 -0.03 -0.04 1.22 1.05 2didA4 VAL 44 H 0.07 0.35 0.14 -0.55 8.24 8.26 2didA4 VAL 44 HA 0.13 0.24 0.98 -0.75 4.13 4.73 2didA4 VAL 44 HB 0.05 0.06 -0.01 -0.04 2.12 2.17 2didA4 VAL 44 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.74 2didA4 VAL 44 HG23 0.05 -0.04 -0.26 -0.04 0.95 0.66 2didA4 VAL 45 H 0.21 0.62 0.35 -0.55 8.24 8.87 2didA4 VAL 45 HA 0.09 0.23 0.96 -0.75 4.13 4.66 2didA4 VAL 45 HB 0.13 0.08 -0.01 -0.04 2.12 2.28 2didA4 VAL 45 HG13 0.21 0.03 -0.22 -0.04 0.97 0.95 2didA4 VAL 45 HG23 0.34 -0.01 -0.08 -0.04 0.95 1.16 2didA4 PRO 46 HA 0.05 0.16 0.60 -0.51 4.44 4.73 2didA4 PRO 46 HB2 0.02 0.41 0.09 -0.04 2.28 2.77 2didA4 PRO 46 HB3 0.03 -0.05 0.12 -0.04 2.02 2.08 2didA4 PRO 46 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 2didA4 PRO 46 HG3 0.03 -0.07 0.16 -0.04 2.03 2.11 2didA4 PRO 46 HD2 0.06 0.08 0.22 -0.04 3.68 4.00 2didA4 PRO 46 HD3 0.04 0.15 0.20 -0.04 3.65 4.00 2didA4 LEU 47 H 0.05 0.43 -0.15 -0.55 8.37 8.15 2didA4 LEU 47 HA 0.02 0.05 0.41 -0.75 4.35 4.08 2didA4 LEU 47 HB2 0.04 -0.12 -0.25 -0.04 1.64 1.27 2didA4 LEU 47 HB3 0.02 -0.08 0.04 -0.04 1.64 1.58 2didA4 LEU 47 HG 0.13 -0.04 -0.45 -0.04 1.64 1.24 2didA4 LEU 47 HD13 0.11 -0.03 -0.17 -0.04 0.93 0.81 2didA4 LEU 47 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 2didA4 SER 48 H 0.00 0.07 0.09 -0.55 8.46 8.07 2didA4 SER 48 HA -0.00 -0.04 0.33 -0.75 4.49 4.02 2didA4 SER 48 HB2 0.00 -0.01 0.20 -0.04 3.95 4.11 2didA4 SER 48 HB3 0.01 -0.05 0.08 -0.04 3.93 3.92 2didA4 GLY 49 H 0.00 -0.08 -0.50 -0.55 8.43 7.30 2didA4 GLY 49 HA2 0.00 -0.08 0.29 -0.51 4.01 3.71 2didA4 GLY 49 HA3 0.01 0.14 0.73 -0.51 4.01 4.38 2didA4 PRO 50 HA 0.02 0.08 0.42 -0.51 4.44 4.45 2didA4 PRO 50 HB2 0.01 0.06 0.08 -0.04 2.28 2.39 2didA4 PRO 50 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 2didA4 PRO 50 HG2 0.01 0.06 -0.07 -0.04 2.03 1.99 2didA4 PRO 50 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 2didA4 PRO 50 HD2 0.01 0.09 0.15 -0.04 3.68 3.88 2didA4 PRO 50 HD3 0.01 0.07 0.13 -0.04 3.65 3.82 2didA4 SER 51 H 0.01 0.05 0.15 -0.55 8.46 8.12 2didA4 SER 51 HA 0.01 0.05 0.48 -0.75 4.49 4.27 2didA4 SER 51 HB2 0.01 -0.05 0.16 -0.04 3.95 4.03 2didA4 SER 51 HB3 0.01 0.10 -0.00 -0.04 3.93 4.00 2didA4 SER 52 H 0.00 0.08 0.19 -0.55 8.46 8.18 2didA4 SER 52 HA 0.00 0.08 0.39 -0.75 4.49 4.21 2didA4 SER 52 HB2 0.00 -0.04 0.12 -0.04 3.95 3.99 2didA4 SER 52 HB3 0.00 -0.01 0.01 -0.04 3.93 3.90 2didA4 GLY 53 H 0.00 0.20 0.08 -0.55 8.43 8.16 2didA4 GLY 53 HA2 0.00 0.24 0.69 -0.51 4.01 4.43 2didA4 GLY 53 HA3 0.00 0.07 0.15 -0.51 4.01 3.72