============================================================================= 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 4.208 1.987 2.951 -99.200 -91.000 HIS 15 0.900 -0.163 -5.431 5.534 -99.200 -91.000 PHE 21 1.000 6.310 -2.923 -11.427 -99.200 -91.000 TYR 23 0.840 10.211 0.068 -16.745 -99.200 -91.000 HIS 37 0.900 13.355 12.294 -1.195 -99.200 -91.000 HIS 39 0.900 9.645 2.508 -4.776 -99.200 -91.000 HIS 42 0.900 13.676 4.413 -7.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA5 GLY 1 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 2didA5 GLY 1 HA3 -0.00 -0.07 0.21 -0.51 4.01 3.64 2didA5 SER 2 H -0.00 0.18 0.09 -0.55 8.46 8.19 2didA5 SER 2 HA -0.00 0.14 0.94 -0.75 4.49 4.81 2didA5 SER 2 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 2didA5 SER 2 HB3 -0.00 -0.06 -0.02 -0.04 3.93 3.80 2didA5 SER 3 H -0.01 0.04 0.13 -0.55 8.46 8.08 2didA5 SER 3 HA -0.00 0.24 0.90 -0.75 4.49 4.87 2didA5 SER 3 HB2 -0.00 0.03 -0.04 -0.04 3.95 3.89 2didA5 SER 3 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 2didA5 GLY 4 H -0.01 -0.06 0.08 -0.55 8.43 7.90 2didA5 GLY 4 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2didA5 GLY 4 HA3 -0.01 0.31 0.97 -0.51 4.01 4.77 2didA5 SER 5 H -0.01 0.13 0.08 -0.55 8.46 8.11 2didA5 SER 5 HA -0.02 0.26 0.84 -0.75 4.49 4.81 2didA5 SER 5 HB2 -0.04 0.05 0.16 -0.04 3.95 4.08 2didA5 SER 5 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.86 2didA5 SER 6 H -0.01 0.23 -0.43 -0.55 8.46 7.71 2didA5 SER 6 HA -0.01 0.13 0.76 -0.75 4.49 4.62 2didA5 SER 6 HB2 -0.01 -0.06 -0.01 -0.04 3.95 3.83 2didA5 SER 6 HB3 -0.00 0.05 -0.08 -0.04 3.93 3.86 2didA5 GLY 7 H -0.00 0.14 -0.04 -0.55 8.43 7.99 2didA5 GLY 7 HA2 0.00 0.20 0.79 -0.51 4.01 4.49 2didA5 GLY 7 HA3 0.00 0.02 0.27 -0.51 4.01 3.80 2didA5 GLU 8 H 0.01 0.17 0.13 -0.55 8.60 8.36 2didA5 GLU 8 HA 0.01 0.19 0.97 -0.75 4.29 4.70 2didA5 GLU 8 HB2 0.01 0.03 -0.04 -0.04 2.09 2.06 2didA5 GLU 8 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 2didA5 GLU 8 HG2 0.02 0.20 -0.15 -0.04 2.34 2.38 2didA5 GLU 8 HG3 0.02 -0.02 0.09 -0.04 2.34 2.38 2didA5 SER 9 H 0.02 0.13 0.13 -0.55 8.46 8.19 2didA5 SER 9 HA 0.04 0.03 0.32 -0.75 4.49 4.12 2didA5 SER 9 HB2 0.03 0.01 0.12 -0.04 3.95 4.07 2didA5 SER 9 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 2didA5 LEU 10 H 0.07 0.20 0.16 -0.55 8.37 8.26 2didA5 LEU 10 HA 0.08 0.19 0.57 -0.75 4.35 4.44 2didA5 LEU 10 HB2 0.18 0.00 -0.06 -0.04 1.64 1.73 2didA5 LEU 10 HB3 0.18 -0.15 -0.24 -0.04 1.64 1.39 2didA5 LEU 10 HG 0.04 0.18 -0.35 -0.04 1.64 1.47 2didA5 LEU 10 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2didA5 LEU 10 HD23 0.05 -0.01 -0.23 -0.04 0.89 0.65 2didA5 CYS 11 H 0.11 0.27 0.06 -0.55 8.50 8.39 2didA5 CYS 11 HA 0.06 0.24 0.43 -0.75 4.58 4.56 2didA5 CYS 11 HB2 0.12 0.16 0.15 -0.04 2.97 3.37 2didA5 CYS 11 HB3 0.11 -0.40 0.24 -0.04 2.97 2.88 2didA5 PRO 12 HA -0.13 0.17 0.41 -0.51 4.44 4.38 2didA5 PRO 12 HB2 -0.06 0.06 0.11 -0.04 2.28 2.36 2didA5 PRO 12 HB3 -0.02 0.07 0.15 -0.04 2.02 2.19 2didA5 PRO 12 HG2 -0.03 0.01 0.02 -0.04 2.03 1.99 2didA5 PRO 12 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 2didA5 PRO 12 HD2 0.02 -0.01 0.24 -0.04 3.68 3.88 2didA5 PRO 12 HD3 0.02 0.26 0.23 -0.04 3.65 4.12 2didA5 GLN 13 H -0.17 -0.34 -0.75 -0.55 8.47 6.66 2didA5 GLN 13 HA -0.26 0.30 0.84 -0.75 4.36 4.48 2didA5 GLN 13 HB2 -0.20 0.07 -0.14 -0.04 2.15 1.84 2didA5 GLN 13 HB3 -0.49 -0.12 -0.01 -0.04 2.02 1.36 2didA5 GLN 13 HG2 -0.59 -0.01 -0.15 -0.04 2.40 1.60 2didA5 GLN 13 HG3 -0.23 0.07 0.06 -0.04 2.39 2.25 2didA5 GLN 13 HE21 -0.13 0.01 -0.04 -0.04 6.97 6.77 2didA5 GLN 13 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 2didA5 HIS 14 H -0.13 -0.22 0.04 -0.55 8.41 7.56 2didA5 HIS 14 HA -0.01 0.34 0.86 -0.75 4.63 5.06 2didA5 HIS 14 HB2 0.01 -0.17 0.07 -0.04 3.26 3.13 2didA5 HIS 14 HB3 0.02 0.08 0.10 -0.04 3.20 3.35 2didA5 HIS 14 HD2 0.01 0.10 -0.06 -0.04 6.97 6.97 2didA5 HIS 14 HE1 0.03 0.04 -0.04 -0.04 7.75 7.74 2didA5 HIS 15 H -0.08 0.12 0.06 -0.55 8.41 7.96 2didA5 HIS 15 HA 0.04 0.10 0.23 -0.75 4.63 4.25 2didA5 HIS 15 HB2 0.03 0.08 -0.41 -0.04 3.26 2.92 2didA5 HIS 15 HB3 0.03 -0.01 0.19 -0.04 3.20 3.36 2didA5 HIS 15 HD2 0.02 -0.05 -0.15 -0.04 6.97 6.74 2didA5 HIS 15 HE1 -0.00 -0.00 -0.06 -0.04 7.75 7.64 2didA5 GLU 16 H 0.14 -0.16 -0.32 -0.55 8.60 7.71 2didA5 GLU 16 HA 0.08 0.28 0.84 -0.75 4.29 4.74 2didA5 GLU 16 HB2 0.08 -0.19 0.02 -0.04 2.09 1.95 2didA5 GLU 16 HB3 0.04 0.02 0.00 -0.04 1.99 2.01 2didA5 GLU 16 HG2 0.10 0.27 -0.08 -0.04 2.34 2.59 2didA5 GLU 16 HG3 0.03 -0.09 0.02 -0.04 2.34 2.26 2didA5 ALA 17 H 0.04 0.16 0.16 -0.55 8.40 8.21 2didA5 ALA 17 HA 0.04 0.24 0.39 -0.75 4.34 4.26 2didA5 ALA 17 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 2didA5 LEU 18 H 0.05 0.38 0.13 -0.55 8.37 8.37 2didA5 LEU 18 HA 0.05 -0.07 0.51 -0.75 4.35 4.08 2didA5 LEU 18 HB2 0.05 0.00 -0.00 -0.04 1.64 1.65 2didA5 LEU 18 HB3 0.06 0.07 -0.11 -0.04 1.64 1.62 2didA5 LEU 18 HG 0.06 -0.03 -0.37 -0.04 1.64 1.26 2didA5 LEU 18 HD13 0.06 -0.00 -0.26 -0.04 0.93 0.69 2didA5 LEU 18 HD23 0.06 0.03 -0.36 -0.04 0.89 0.58 2didA5 SER 19 H 0.04 0.00 0.40 -0.55 8.46 8.36 2didA5 SER 19 HA 0.03 0.20 0.95 -0.75 4.49 4.91 2didA5 SER 19 HB2 0.02 -0.08 0.09 -0.04 3.95 3.95 2didA5 SER 19 HB3 0.02 0.00 0.01 -0.04 3.93 3.93 2didA5 LEU 20 H 0.04 -0.05 0.24 -0.55 8.37 8.06 2didA5 LEU 20 HA 0.07 0.18 0.73 -0.75 4.35 4.57 2didA5 LEU 20 HB2 0.02 -0.05 -0.24 -0.04 1.64 1.33 2didA5 LEU 20 HB3 0.03 -0.02 -0.12 -0.04 1.64 1.49 2didA5 LEU 20 HG 0.03 -0.09 -0.16 -0.04 1.64 1.38 2didA5 LEU 20 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 2didA5 LEU 20 HD23 0.03 0.03 -0.24 -0.04 0.89 0.68 2didA5 PHE 21 H 0.13 0.36 0.10 -0.55 8.34 8.37 2didA5 PHE 21 HA -0.05 -0.06 0.70 -0.75 4.62 4.45 2didA5 PHE 21 HB2 -0.01 0.01 -0.12 -0.04 3.15 2.98 2didA5 PHE 21 HB3 0.01 0.15 -0.07 -0.04 3.06 3.11 2didA5 PHE 21 HD2 0.01 -0.11 -0.31 -0.04 7.28 6.83 2didA5 PHE 21 HE2 -0.06 -0.01 -0.27 -0.04 7.38 7.00 2didA5 PHE 21 HZ -0.10 0.04 -0.13 -0.04 7.32 7.09 2didA5 CYS 22 H -0.56 0.37 0.11 -0.55 8.50 7.88 2didA5 CYS 22 HA -0.13 0.03 0.38 -0.75 4.58 4.10 2didA5 CYS 22 HB2 -0.61 0.03 0.04 -0.04 2.97 2.39 2didA5 CYS 22 HB3 -0.47 -0.01 0.06 -0.04 2.97 2.51 2didA5 TYR 23 H 0.09 0.19 0.08 -0.55 8.29 8.10 2didA5 TYR 23 HA 0.12 0.21 0.64 -0.75 4.56 4.77 2didA5 TYR 23 HB2 0.07 0.36 0.25 -0.04 3.06 3.70 2didA5 TYR 23 HB3 0.02 -0.20 0.24 -0.04 2.98 3.00 2didA5 TYR 23 HD2 0.10 -0.01 -0.05 -0.04 7.15 7.15 2didA5 TYR 23 HE2 0.04 0.00 -0.02 -0.04 6.85 6.83 2didA5 GLU 24 H 0.11 0.01 0.14 -0.55 8.60 8.31 2didA5 GLU 24 HA -0.01 0.13 0.34 -0.75 4.29 4.00 2didA5 GLU 24 HB2 -0.25 -0.15 0.15 -0.04 2.09 1.80 2didA5 GLU 24 HB3 -0.19 0.10 -0.02 -0.04 1.99 1.84 2didA5 GLU 24 HG2 0.10 -0.07 0.14 -0.04 2.34 2.46 2didA5 GLU 24 HG3 0.04 0.04 0.07 -0.04 2.34 2.44 2didA5 ASP 25 H -0.21 -0.11 -0.36 -0.55 8.40 7.18 2didA5 ASP 25 HA -0.13 0.13 0.41 -0.75 4.63 4.28 2didA5 ASP 25 HB2 -0.21 -0.11 -0.06 -0.04 2.71 2.30 2didA5 ASP 25 HB3 -0.07 0.06 -0.07 -0.04 2.70 2.58 2didA5 GLN 26 H -0.34 -0.06 -0.58 -0.55 8.47 6.95 2didA5 GLN 26 HA -0.13 0.11 0.31 -0.75 4.36 3.90 2didA5 GLN 26 HB2 -0.09 0.09 -0.40 -0.04 2.15 1.70 2didA5 GLN 26 HB3 -0.03 0.06 0.37 -0.04 2.02 2.38 2didA5 GLN 26 HG2 0.01 -0.05 0.07 -0.04 2.40 2.39 2didA5 GLN 26 HG3 0.23 -0.06 0.09 -0.04 2.39 2.61 2didA5 GLN 26 HE21 0.27 0.00 0.04 -0.04 6.97 7.24 2didA5 GLN 26 HE22 -0.43 -0.07 0.01 -0.04 7.69 7.16 2didA5 GLU 27 H -0.78 0.12 -0.03 -0.55 8.60 7.36 2didA5 GLU 27 HA 0.05 0.15 0.74 -0.75 4.29 4.48 2didA5 GLU 27 HB2 -0.04 0.02 0.01 -0.04 2.09 2.04 2didA5 GLU 27 HB3 -0.07 0.15 -0.29 -0.04 1.99 1.73 2didA5 GLU 27 HG2 -0.24 -0.17 -0.11 -0.04 2.34 1.78 2didA5 GLU 27 HG3 -0.16 0.04 -0.22 -0.04 2.34 1.96 2didA5 ALA 28 H 0.16 0.16 0.11 -0.55 8.40 8.29 2didA5 ALA 28 HA 0.28 0.06 0.54 -0.75 4.34 4.46 2didA5 ALA 28 HB3 0.14 0.02 0.06 -0.04 1.41 1.59 2didA5 VAL 29 H 0.04 0.74 0.31 -0.55 8.24 8.78 2didA5 VAL 29 HA 0.01 0.14 0.78 -0.75 4.13 4.29 2didA5 VAL 29 HB -0.04 -0.11 0.05 -0.04 2.12 1.98 2didA5 VAL 29 HG13 -0.46 0.07 -0.26 -0.04 0.97 0.27 2didA5 VAL 29 HG23 -0.11 -0.03 -0.37 -0.04 0.95 0.39 2didA5 CYS 30 H 0.05 0.09 0.13 -0.55 8.50 8.22 2didA5 CYS 30 HA 0.03 0.18 0.95 -0.75 4.58 4.99 2didA5 CYS 30 HB2 0.02 0.07 0.01 -0.04 2.97 3.03 2didA5 CYS 30 HB3 0.07 0.08 -0.05 -0.04 2.97 3.02 2didA5 LEU 31 H 0.01 0.30 0.14 -0.55 8.37 8.26 2didA5 LEU 31 HA 0.00 0.11 0.34 -0.75 4.35 4.04 2didA5 LEU 31 HB2 -0.01 -0.03 0.19 -0.04 1.64 1.75 2didA5 LEU 31 HB3 -0.01 0.09 0.00 -0.04 1.64 1.69 2didA5 LEU 31 HG 0.00 0.07 0.05 -0.04 1.64 1.72 2didA5 LEU 31 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 2didA5 LEU 31 HD23 0.01 -0.02 0.08 -0.04 0.89 0.92 2didA5 ILE 32 H -0.06 0.12 -0.07 -0.55 8.25 7.69 2didA5 ILE 32 HA -0.06 0.14 0.27 -0.75 4.18 3.78 2didA5 ILE 32 HB -0.34 -0.13 0.02 -0.04 1.89 1.40 2didA5 ILE 32 HG12 -0.09 0.10 0.02 -0.04 1.49 1.47 2didA5 ILE 32 HG13 -0.06 0.04 0.04 -0.04 1.21 1.19 2didA5 ILE 32 HG23 -0.19 0.04 -0.20 -0.04 0.93 0.54 2didA5 ILE 32 HD13 -0.06 -0.01 0.04 -0.04 0.88 0.81 2didA5 CYS 33 H -0.14 -0.03 -0.37 -0.55 8.50 7.41 2didA5 CYS 33 HA 0.02 0.07 0.28 -0.75 4.58 4.20 2didA5 CYS 33 HB2 0.05 0.07 0.14 -0.04 2.97 3.18 2didA5 CYS 33 HB3 0.25 0.03 -0.05 -0.04 2.97 3.15 2didA5 ALA 34 H 0.02 0.50 -0.30 -0.55 8.40 8.08 2didA5 ALA 34 HA 0.09 -0.12 0.37 -0.75 4.34 3.93 2didA5 ALA 34 HB3 0.02 0.02 0.02 -0.04 1.41 1.44 2didA5 ILE 35 H -0.00 0.46 -0.11 -0.55 8.25 8.04 2didA5 ILE 35 HA -0.00 0.09 0.80 -0.75 4.18 4.31 2didA5 ILE 35 HB -0.00 -0.01 0.21 -0.04 1.89 2.04 2didA5 ILE 35 HG12 -0.02 0.03 -0.11 -0.04 1.49 1.35 2didA5 ILE 35 HG13 -0.02 0.09 0.04 -0.04 1.21 1.28 2didA5 ILE 35 HG23 -0.00 -0.00 -0.07 -0.04 0.93 0.81 2didA5 ILE 35 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.81 2didA5 SER 36 H 0.01 0.18 -0.59 -0.55 8.46 7.51 2didA5 SER 36 HA 0.02 0.23 0.83 -0.75 4.49 4.81 2didA5 SER 36 HB2 -0.03 0.12 -0.31 -0.04 3.95 3.70 2didA5 SER 36 HB3 0.02 -0.05 0.12 -0.04 3.93 3.97 2didA5 HIS 37 H 0.03 0.18 -0.10 -0.55 8.41 7.98 2didA5 HIS 37 HA -0.05 -0.00 0.30 -0.75 4.63 4.12 2didA5 HIS 37 HB2 -0.03 -0.01 -0.09 -0.04 3.26 3.09 2didA5 HIS 37 HB3 -0.04 0.13 -0.00 -0.04 3.20 3.25 2didA5 HIS 37 HD2 -0.03 0.00 0.01 -0.04 6.97 6.91 2didA5 HIS 37 HE1 -0.04 0.01 0.02 -0.04 7.75 7.70 2didA5 THR 38 H -0.04 -0.11 -0.67 -0.55 8.28 6.91 2didA5 THR 38 HA -0.12 0.26 0.93 -0.75 4.39 4.71 2didA5 THR 38 HB -0.13 -0.01 0.14 -0.04 4.32 4.28 2didA5 THR 38 HG23 -0.47 -0.01 -0.11 -0.04 1.22 0.59 2didA5 HIS 39 H -0.05 0.26 0.15 -0.55 8.41 8.23 2didA5 HIS 39 HA -0.06 0.19 0.80 -0.75 4.63 4.80 2didA5 HIS 39 HB2 0.01 0.05 -0.08 -0.04 3.26 3.20 2didA5 HIS 39 HB3 0.09 -0.07 -0.02 -0.04 3.20 3.15 2didA5 HIS 39 HD2 0.03 -0.03 -0.18 -0.04 6.97 6.75 2didA5 HIS 39 HE1 0.01 0.06 -0.08 -0.04 7.75 7.69 2didA5 ARG 40 H -0.05 -0.06 0.06 -0.55 8.46 7.86 2didA5 ARG 40 HA -0.02 0.08 0.40 -0.75 4.34 4.05 2didA5 ARG 40 HB2 -0.07 0.10 0.28 -0.04 1.90 2.17 2didA5 ARG 40 HB3 -0.19 -0.10 0.05 -0.04 1.80 1.52 2didA5 ARG 40 HG2 -0.11 -0.03 -0.01 -0.04 1.67 1.48 2didA5 ARG 40 HG3 -0.07 0.07 -0.10 -0.04 1.67 1.53 2didA5 ARG 40 HD2 -0.02 0.07 0.08 -0.04 3.22 3.30 2didA5 ARG 40 HD3 -0.03 -0.07 0.08 -0.04 3.22 3.15 2didA5 ALA 41 H -0.25 -0.01 -0.45 -0.55 8.40 7.14 2didA5 ALA 41 HA -0.11 0.05 0.38 -0.75 4.34 3.91 2didA5 ALA 41 HB3 -0.24 -0.01 -0.01 -0.04 1.41 1.11 2didA5 HIS 42 H -0.34 -0.00 -0.27 -0.55 8.41 7.25 2didA5 HIS 42 HA 0.02 0.04 0.41 -0.75 4.63 4.35 2didA5 HIS 42 HB2 0.09 0.07 0.07 -0.04 3.26 3.45 2didA5 HIS 42 HB3 0.06 -0.29 0.17 -0.04 3.20 3.10 2didA5 HIS 42 HD2 0.02 0.04 -0.04 -0.04 6.97 6.94 2didA5 HIS 42 HE1 -0.04 0.04 0.01 -0.04 7.75 7.72 2didA5 THR 43 H 0.16 -0.05 0.15 -0.55 8.28 8.00 2didA5 THR 43 HA 0.04 0.31 0.81 -0.75 4.39 4.80 2didA5 THR 43 HB 0.05 -0.15 0.28 -0.04 4.32 4.46 2didA5 THR 43 HG23 -0.07 0.03 -0.03 -0.04 1.22 1.11 2didA5 VAL 44 H 0.06 0.42 -0.06 -0.55 8.24 8.12 2didA5 VAL 44 HA 0.05 -0.04 0.41 -0.75 4.13 3.80 2didA5 VAL 44 HB 0.04 0.08 0.02 -0.04 2.12 2.21 2didA5 VAL 44 HG13 0.03 -0.03 -0.29 -0.04 0.97 0.63 2didA5 VAL 44 HG23 0.05 0.03 -0.20 -0.04 0.95 0.78 2didA5 VAL 45 H 0.17 0.72 0.30 -0.55 8.24 8.88 2didA5 VAL 45 HA 0.07 0.22 0.91 -0.75 4.13 4.57 2didA5 VAL 45 HB 0.10 0.09 -0.01 -0.04 2.12 2.25 2didA5 VAL 45 HG13 0.08 -0.01 -0.20 -0.04 0.97 0.80 2didA5 VAL 45 HG23 0.38 -0.02 -0.02 -0.04 0.95 1.24 2didA5 PRO 46 HA 0.05 -0.03 0.45 -0.51 4.44 4.40 2didA5 PRO 46 HB2 0.02 0.10 -0.20 -0.04 2.28 2.16 2didA5 PRO 46 HB3 0.03 -0.02 0.01 -0.04 2.02 1.99 2didA5 PRO 46 HG2 0.02 0.09 0.05 -0.04 2.03 2.14 2didA5 PRO 46 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 2didA5 PRO 46 HD2 0.04 0.11 0.19 -0.04 3.68 3.98 2didA5 PRO 46 HD3 0.03 0.15 0.15 -0.04 3.65 3.94 2didA5 LEU 47 H 0.05 0.57 0.36 -0.55 8.37 8.81 2didA5 LEU 47 HA -0.03 0.08 0.42 -0.75 4.35 4.07 2didA5 LEU 47 HB2 0.04 0.19 0.09 -0.04 1.64 1.91 2didA5 LEU 47 HB3 -0.01 -0.04 -0.07 -0.04 1.64 1.49 2didA5 LEU 47 HG 0.12 -0.00 -0.26 -0.04 1.64 1.45 2didA5 LEU 47 HD13 0.11 0.04 -0.20 -0.04 0.93 0.83 2didA5 LEU 47 HD23 -0.20 -0.01 -0.07 -0.04 0.89 0.57 2didA5 SER 48 H 0.01 0.16 0.04 -0.55 8.46 8.12 2didA5 SER 48 HA -0.00 0.11 0.61 -0.75 4.49 4.45 2didA5 SER 48 HB2 0.00 0.00 0.08 -0.04 3.95 4.00 2didA5 SER 48 HB3 0.01 -0.00 0.11 -0.04 3.93 4.01 2didA5 GLY 49 H -0.01 0.44 0.09 -0.55 8.43 8.41 2didA5 GLY 49 HA2 0.00 0.02 0.43 -0.51 4.01 3.95 2didA5 GLY 49 HA3 0.00 0.04 0.20 -0.51 4.01 3.75 2didA5 PRO 50 HA -0.01 0.06 0.40 -0.51 4.44 4.39 2didA5 PRO 50 HB2 -0.00 0.04 0.06 -0.04 2.28 2.33 2didA5 PRO 50 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 2didA5 PRO 50 HG2 -0.00 0.08 -0.07 -0.04 2.03 2.00 2didA5 PRO 50 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 2didA5 PRO 50 HD2 0.00 0.12 0.15 -0.04 3.68 3.91 2didA5 PRO 50 HD3 -0.00 0.10 0.11 -0.04 3.65 3.82 2didA5 SER 51 H -0.00 0.06 0.11 -0.55 8.46 8.08 2didA5 SER 51 HA -0.00 0.02 0.35 -0.75 4.49 4.10 2didA5 SER 51 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2didA5 SER 51 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 2didA5 SER 52 H -0.00 0.11 0.19 -0.55 8.46 8.21 2didA5 SER 52 HA -0.00 0.08 0.67 -0.75 4.49 4.48 2didA5 SER 52 HB2 -0.00 -0.05 0.01 -0.04 3.95 3.87 2didA5 SER 52 HB3 0.00 0.12 0.07 -0.04 3.93 4.08 2didA5 GLY 53 H -0.00 0.27 0.08 -0.55 8.43 8.23 2didA5 GLY 53 HA2 -0.01 0.19 0.51 -0.51 4.01 4.19 2didA5 GLY 53 HA3 -0.01 0.05 0.09 -0.51 4.01 3.64