============================================================================= 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 3.980 2.248 2.701 -99.200 -91.000 HIS 15 0.900 0.084 -5.164 5.616 -99.200 -91.000 PHE 21 1.000 6.667 -2.725 -11.908 -99.200 -91.000 TYR 23 0.840 8.623 0.079 -16.129 -99.200 -91.000 HIS 37 0.900 14.090 10.252 -0.092 -99.200 -91.000 HIS 39 0.900 9.746 2.825 -4.473 -99.200 -91.000 HIS 42 0.900 13.316 5.248 -7.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA18 GLY 1 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.62 2didA18 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.66 2didA18 SER 2 H -0.00 0.04 0.07 -0.55 8.46 8.02 2didA18 SER 2 HA 0.00 0.00 0.35 -0.75 4.49 4.09 2didA18 SER 2 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.99 2didA18 SER 2 HB3 0.00 0.06 0.08 -0.04 3.93 4.03 2didA18 SER 3 H 0.00 0.02 0.16 -0.55 8.46 8.10 2didA18 SER 3 HA 0.00 0.15 0.49 -0.75 4.49 4.38 2didA18 SER 3 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 2didA18 SER 3 HB3 0.00 -0.06 0.08 -0.04 3.93 3.90 2didA18 GLY 4 H -0.00 0.21 0.16 -0.55 8.43 8.25 2didA18 GLY 4 HA2 -0.00 0.17 0.93 -0.51 4.01 4.59 2didA18 GLY 4 HA3 -0.00 0.09 0.26 -0.51 4.01 3.84 2didA18 SER 5 H -0.00 0.18 0.10 -0.55 8.46 8.19 2didA18 SER 5 HA -0.00 0.00 0.23 -0.75 4.49 3.97 2didA18 SER 5 HB2 -0.00 0.09 -0.21 -0.04 3.95 3.79 2didA18 SER 5 HB3 -0.00 0.02 0.15 -0.04 3.93 4.06 2didA18 SER 6 H 0.00 -0.02 -0.62 -0.55 8.46 7.27 2didA18 SER 6 HA 0.00 0.18 0.52 -0.75 4.49 4.43 2didA18 SER 6 HB2 0.00 0.02 -0.03 -0.04 3.95 3.90 2didA18 SER 6 HB3 0.00 -0.00 -0.09 -0.04 3.93 3.80 2didA18 GLY 7 H 0.00 0.02 -0.18 -0.55 8.43 7.73 2didA18 GLY 7 HA2 0.01 0.22 0.88 -0.51 4.01 4.60 2didA18 GLY 7 HA3 0.00 0.02 0.23 -0.51 4.01 3.74 2didA18 GLU 8 H 0.00 0.22 -0.09 -0.55 8.60 8.19 2didA18 GLU 8 HA 0.00 -0.06 0.29 -0.75 4.29 3.77 2didA18 GLU 8 HB2 0.01 0.04 0.10 -0.04 2.09 2.19 2didA18 GLU 8 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 2didA18 GLU 8 HG2 0.01 0.04 -0.11 -0.04 2.34 2.24 2didA18 GLU 8 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 2didA18 SER 9 H -0.00 0.00 0.18 -0.55 8.46 8.10 2didA18 SER 9 HA -0.01 0.05 0.39 -0.75 4.49 4.16 2didA18 SER 9 HB2 0.00 -0.00 0.12 -0.04 3.95 4.03 2didA18 SER 9 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 2didA18 LEU 10 H -0.04 0.17 0.17 -0.55 8.37 8.13 2didA18 LEU 10 HA 0.00 0.31 0.73 -0.75 4.35 4.64 2didA18 LEU 10 HB2 -0.11 -0.03 -0.10 -0.04 1.64 1.36 2didA18 LEU 10 HB3 0.00 -0.15 -0.45 -0.04 1.64 1.00 2didA18 LEU 10 HG -0.01 0.14 -0.45 -0.04 1.64 1.28 2didA18 LEU 10 HD13 0.03 0.02 -0.09 -0.04 0.93 0.85 2didA18 LEU 10 HD23 0.02 0.01 -0.41 -0.04 0.89 0.48 2didA18 CYS 11 H 0.03 0.40 0.13 -0.55 8.50 8.51 2didA18 CYS 11 HA 0.02 0.24 0.42 -0.75 4.58 4.51 2didA18 CYS 11 HB2 0.10 0.12 0.14 -0.04 2.97 3.29 2didA18 CYS 11 HB3 0.19 -0.42 0.25 -0.04 2.97 2.95 2didA18 PRO 12 HA -0.13 0.17 0.41 -0.51 4.44 4.38 2didA18 PRO 12 HB2 0.01 0.05 0.12 -0.04 2.28 2.41 2didA18 PRO 12 HB3 -0.03 0.07 0.16 -0.04 2.02 2.19 2didA18 PRO 12 HG2 0.02 0.01 0.03 -0.04 2.03 2.04 2didA18 PRO 12 HG3 0.01 0.09 0.11 -0.04 2.03 2.19 2didA18 PRO 12 HD2 0.03 0.00 0.26 -0.04 3.68 3.93 2didA18 PRO 12 HD3 -0.01 0.25 0.25 -0.04 3.65 4.10 2didA18 GLN 13 H 0.06 -0.28 -0.75 -0.55 8.47 6.95 2didA18 GLN 13 HA 0.00 0.31 0.90 -0.75 4.36 4.81 2didA18 GLN 13 HB2 -0.06 0.07 -0.10 -0.04 2.15 2.02 2didA18 GLN 13 HB3 -0.18 -0.14 0.03 -0.04 2.02 1.68 2didA18 GLN 13 HG2 -0.31 -0.04 -0.07 -0.04 2.40 1.94 2didA18 GLN 13 HG3 -0.43 0.03 -0.21 -0.04 2.39 1.74 2didA18 GLN 13 HE21 -0.05 -0.04 -0.03 -0.04 6.97 6.81 2didA18 GLN 13 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.63 2didA18 HIS 14 H 0.11 -0.17 0.05 -0.55 8.41 7.86 2didA18 HIS 14 HA 0.06 0.30 0.78 -0.75 4.63 5.02 2didA18 HIS 14 HB2 0.05 -0.17 0.10 -0.04 3.26 3.20 2didA18 HIS 14 HB3 0.05 0.08 0.07 -0.04 3.20 3.35 2didA18 HIS 14 HD2 0.03 0.09 -0.04 -0.04 6.97 7.00 2didA18 HIS 14 HE1 0.05 0.04 -0.06 -0.04 7.75 7.74 2didA18 HIS 15 H 0.21 0.05 0.07 -0.55 8.41 8.19 2didA18 HIS 15 HA 0.04 0.16 0.20 -0.75 4.63 4.27 2didA18 HIS 15 HB2 0.03 0.21 -0.26 -0.04 3.26 3.20 2didA18 HIS 15 HB3 0.02 -0.03 0.17 -0.04 3.20 3.32 2didA18 HIS 15 HD2 -0.00 -0.17 -0.57 -0.04 6.97 6.19 2didA18 HIS 15 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.63 2didA18 GLU 16 H 0.14 -0.18 -0.19 -0.55 8.60 7.82 2didA18 GLU 16 HA 0.07 0.30 0.80 -0.75 4.29 4.70 2didA18 GLU 16 HB2 0.06 -0.19 0.02 -0.04 2.09 1.94 2didA18 GLU 16 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 2didA18 GLU 16 HG2 0.03 -0.07 0.00 -0.04 2.34 2.27 2didA18 GLU 16 HG3 0.04 0.06 0.04 -0.04 2.34 2.44 2didA18 ALA 17 H 0.03 0.12 0.15 -0.55 8.40 8.15 2didA18 ALA 17 HA 0.02 0.28 0.41 -0.75 4.34 4.29 2didA18 ALA 17 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2didA18 LEU 18 H 0.01 0.53 0.16 -0.55 8.37 8.52 2didA18 LEU 18 HA 0.02 -0.01 0.66 -0.75 4.35 4.27 2didA18 LEU 18 HB2 0.01 0.05 0.03 -0.04 1.64 1.69 2didA18 LEU 18 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 2didA18 LEU 18 HG 0.01 0.02 -0.30 -0.04 1.64 1.33 2didA18 LEU 18 HD13 0.00 0.00 -0.29 -0.04 0.93 0.60 2didA18 LEU 18 HD23 0.03 -0.03 -0.37 -0.04 0.89 0.47 2didA18 SER 19 H 0.02 0.16 0.23 -0.55 8.46 8.32 2didA18 SER 19 HA 0.02 0.33 0.90 -0.75 4.49 4.99 2didA18 SER 19 HB2 0.01 -0.05 0.02 -0.04 3.95 3.90 2didA18 SER 19 HB3 0.02 -0.01 0.15 -0.04 3.93 4.05 2didA18 LEU 20 H 0.04 0.32 0.12 -0.55 8.37 8.30 2didA18 LEU 20 HA 0.07 0.24 0.76 -0.75 4.35 4.67 2didA18 LEU 20 HB2 0.00 -0.02 -0.31 -0.04 1.64 1.28 2didA18 LEU 20 HB3 0.02 0.00 -0.12 -0.04 1.64 1.51 2didA18 LEU 20 HG 0.02 -0.12 -0.80 -0.04 1.64 0.70 2didA18 LEU 20 HD13 -0.00 -0.04 -0.40 -0.04 0.93 0.46 2didA18 LEU 20 HD23 0.03 0.02 -0.12 -0.04 0.89 0.77 2didA18 PHE 21 H 0.17 0.52 0.28 -0.55 8.34 8.76 2didA18 PHE 21 HA -0.02 -0.00 0.98 -0.75 4.62 4.82 2didA18 PHE 21 HB2 -0.00 0.01 -0.11 -0.04 3.15 3.00 2didA18 PHE 21 HB3 0.04 0.04 -0.04 -0.04 3.06 3.07 2didA18 PHE 21 HD2 0.08 -0.10 -0.39 -0.04 7.28 6.83 2didA18 PHE 21 HE2 -0.37 -0.02 -0.36 -0.04 7.38 6.60 2didA18 PHE 21 HZ -0.23 -0.01 -0.05 -0.04 7.32 6.99 2didA18 CYS 22 H -0.73 0.75 0.30 -0.55 8.50 8.28 2didA18 CYS 22 HA -0.09 0.26 0.86 -0.75 4.58 4.86 2didA18 CYS 22 HB2 -0.35 0.03 -0.08 -0.04 2.97 2.53 2didA18 CYS 22 HB3 -0.35 0.00 0.02 -0.04 2.97 2.60 2didA18 TYR 23 H 0.17 0.47 0.27 -0.55 8.29 8.64 2didA18 TYR 23 HA 0.11 0.18 0.64 -0.75 4.56 4.74 2didA18 TYR 23 HB2 0.03 0.04 0.28 -0.04 3.06 3.36 2didA18 TYR 23 HB3 0.04 0.04 0.03 -0.04 2.98 3.05 2didA18 TYR 23 HD2 0.20 -0.00 -0.07 -0.04 7.15 7.23 2didA18 TYR 23 HE2 0.12 0.00 -0.06 -0.04 6.85 6.87 2didA18 GLU 24 H 0.06 0.09 0.15 -0.55 8.60 8.36 2didA18 GLU 24 HA 0.00 0.11 0.36 -0.75 4.29 4.01 2didA18 GLU 24 HB2 -0.18 -0.05 0.18 -0.04 2.09 2.00 2didA18 GLU 24 HB3 -0.17 -0.01 0.02 -0.04 1.99 1.79 2didA18 GLU 24 HG2 -0.24 0.02 0.02 -0.04 2.34 2.10 2didA18 GLU 24 HG3 -0.07 0.05 -0.04 -0.04 2.34 2.24 2didA18 ASP 25 H -0.01 -0.07 -0.51 -0.55 8.40 7.25 2didA18 ASP 25 HA 0.02 0.19 0.59 -0.75 4.63 4.68 2didA18 ASP 25 HB2 -0.00 -0.08 -0.10 -0.04 2.71 2.48 2didA18 ASP 25 HB3 0.06 0.04 -0.01 -0.04 2.70 2.75 2didA18 GLN 26 H -0.14 0.02 -0.62 -0.55 8.47 7.18 2didA18 GLN 26 HA -0.07 0.05 0.43 -0.75 4.36 4.02 2didA18 GLN 26 HB2 0.00 0.05 -0.39 -0.04 2.15 1.78 2didA18 GLN 26 HB3 0.06 -0.08 0.26 -0.04 2.02 2.22 2didA18 GLN 26 HG2 0.01 0.29 0.06 -0.04 2.40 2.73 2didA18 GLN 26 HG3 0.02 -0.07 -0.01 -0.04 2.39 2.30 2didA18 GLN 26 HE21 -0.09 0.02 0.08 -0.04 6.97 6.93 2didA18 GLN 26 HE22 -0.18 -0.06 0.01 -0.04 7.69 7.42 2didA18 GLU 27 H -0.53 0.13 -0.19 -0.55 8.60 7.46 2didA18 GLU 27 HA 0.03 0.18 0.82 -0.75 4.29 4.56 2didA18 GLU 27 HB2 -0.09 -0.09 -0.16 -0.04 2.09 1.71 2didA18 GLU 27 HB3 -0.04 0.00 0.01 -0.04 1.99 1.92 2didA18 GLU 27 HG2 -0.01 0.29 -0.33 -0.04 2.34 2.24 2didA18 GLU 27 HG3 0.00 -0.05 -0.05 -0.04 2.34 2.19 2didA18 ALA 28 H 0.04 0.17 0.16 -0.55 8.40 8.23 2didA18 ALA 28 HA 0.10 0.08 0.87 -0.75 4.34 4.65 2didA18 ALA 28 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 2didA18 VAL 29 H -0.02 0.62 0.26 -0.55 8.24 8.56 2didA18 VAL 29 HA -0.02 0.14 0.87 -0.75 4.13 4.37 2didA18 VAL 29 HB -0.10 -0.15 0.07 -0.04 2.12 1.90 2didA18 VAL 29 HG13 -0.52 0.03 -0.30 -0.04 0.97 0.15 2didA18 VAL 29 HG23 -0.13 0.03 -0.33 -0.04 0.95 0.48 2didA18 CYS 30 H -0.00 0.04 0.16 -0.55 8.50 8.15 2didA18 CYS 30 HA -0.00 0.27 0.94 -0.75 4.58 5.04 2didA18 CYS 30 HB2 -0.02 0.05 0.10 -0.04 2.97 3.06 2didA18 CYS 30 HB3 0.03 0.08 -0.04 -0.04 2.97 2.99 2didA18 LEU 31 H -0.02 0.31 0.16 -0.55 8.37 8.26 2didA18 LEU 31 HA -0.02 0.14 0.35 -0.75 4.35 4.07 2didA18 LEU 31 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 2didA18 LEU 31 HB3 -0.01 0.07 0.13 -0.04 1.64 1.78 2didA18 LEU 31 HG -0.05 -0.01 -0.11 -0.04 1.64 1.43 2didA18 LEU 31 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.89 2didA18 LEU 31 HD23 -0.02 -0.02 0.09 -0.04 0.89 0.91 2didA18 ILE 32 H -0.12 0.01 -0.22 -0.55 8.25 7.37 2didA18 ILE 32 HA -0.10 0.16 0.38 -0.75 4.18 3.87 2didA18 ILE 32 HB -0.63 -0.13 0.05 -0.04 1.89 1.14 2didA18 ILE 32 HG12 -0.09 0.09 -0.00 -0.04 1.49 1.45 2didA18 ILE 32 HG13 -0.08 0.05 -0.02 -0.04 1.21 1.11 2didA18 ILE 32 HG23 -0.33 0.02 -0.12 -0.04 0.93 0.46 2didA18 ILE 32 HD13 -0.07 -0.02 0.02 -0.04 0.88 0.77 2didA18 CYS 33 H -0.21 -0.06 -0.23 -0.55 8.50 7.45 2didA18 CYS 33 HA 0.05 0.03 0.31 -0.75 4.58 4.22 2didA18 CYS 33 HB2 -0.01 -0.08 0.17 -0.04 2.97 3.01 2didA18 CYS 33 HB3 0.13 0.11 -0.07 -0.04 2.97 3.10 2didA18 ALA 34 H -0.02 0.34 -0.23 -0.55 8.40 7.94 2didA18 ALA 34 HA 0.05 0.15 0.31 -0.75 4.34 4.10 2didA18 ALA 34 HB3 0.00 0.01 0.03 -0.04 1.41 1.40 2didA18 ILE 35 H -0.01 0.26 -0.14 -0.55 8.25 7.81 2didA18 ILE 35 HA -0.01 0.05 0.35 -0.75 4.18 3.82 2didA18 ILE 35 HB -0.01 -0.06 0.05 -0.04 1.89 1.83 2didA18 ILE 35 HG12 -0.03 0.17 0.19 -0.04 1.49 1.77 2didA18 ILE 35 HG13 -0.02 0.11 -0.13 -0.04 1.21 1.13 2didA18 ILE 35 HG23 -0.01 -0.03 0.04 -0.04 0.93 0.90 2didA18 ILE 35 HD13 -0.02 -0.05 -0.04 -0.04 0.88 0.73 2didA18 SER 36 H -0.00 0.33 -0.59 -0.55 8.46 7.65 2didA18 SER 36 HA 0.03 -0.05 0.44 -0.75 4.49 4.16 2didA18 SER 36 HB2 0.01 0.06 -0.03 -0.04 3.95 3.95 2didA18 SER 36 HB3 0.05 0.04 0.18 -0.04 3.93 4.16 2didA18 HIS 37 H 0.10 0.12 0.17 -0.55 8.41 8.25 2didA18 HIS 37 HA -0.05 0.06 0.31 -0.75 4.63 4.20 2didA18 HIS 37 HB2 -0.03 0.02 0.15 -0.04 3.26 3.37 2didA18 HIS 37 HB3 -0.04 -0.04 0.04 -0.04 3.20 3.11 2didA18 HIS 37 HD2 -0.02 0.00 0.03 -0.04 6.97 6.94 2didA18 HIS 37 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.65 2didA18 THR 38 H 0.05 -0.08 -0.76 -0.55 8.28 6.94 2didA18 THR 38 HA -0.12 -0.00 0.30 -0.75 4.39 3.82 2didA18 THR 38 HB 0.01 0.03 0.05 -0.04 4.32 4.37 2didA18 THR 38 HG23 -0.38 -0.01 -0.12 -0.04 1.22 0.66 2didA18 HIS 39 H -0.03 0.50 -0.13 -0.55 8.41 8.21 2didA18 HIS 39 HA -0.49 0.10 0.81 -0.75 4.63 4.29 2didA18 HIS 39 HB2 -0.04 0.01 -0.15 -0.04 3.26 3.04 2didA18 HIS 39 HB3 -0.01 -0.10 -0.02 -0.04 3.20 3.03 2didA18 HIS 39 HD2 0.25 -0.06 -0.12 -0.04 6.97 6.98 2didA18 HIS 39 HE1 0.01 0.00 -0.13 -0.04 7.75 7.60 2didA18 ARG 40 H -0.20 0.28 -0.36 -0.55 8.46 7.63 2didA18 ARG 40 HA -0.03 0.41 0.55 -0.75 4.34 4.51 2didA18 ARG 40 HB2 -0.16 0.01 -0.09 -0.04 1.90 1.62 2didA18 ARG 40 HB3 -0.16 -0.14 0.07 -0.04 1.80 1.53 2didA18 ARG 40 HG2 -0.04 0.12 -0.02 -0.04 1.67 1.69 2didA18 ARG 40 HG3 -0.08 -0.07 -0.04 -0.04 1.67 1.43 2didA18 ARG 40 HD2 -0.04 0.02 -0.31 -0.04 3.22 2.84 2didA18 ARG 40 HD3 -0.04 -0.04 -0.05 -0.04 3.22 3.06 2didA18 ALA 41 H -0.10 0.14 -0.02 -0.55 8.40 7.88 2didA18 ALA 41 HA 0.02 0.23 0.73 -0.75 4.34 4.56 2didA18 ALA 41 HB3 0.00 -0.01 0.12 -0.04 1.41 1.49 2didA18 HIS 42 H 0.12 0.33 -0.81 -0.55 8.41 7.51 2didA18 HIS 42 HA 0.02 0.18 0.85 -0.75 4.63 4.92 2didA18 HIS 42 HB2 0.11 0.07 -0.13 -0.04 3.26 3.27 2didA18 HIS 42 HB3 0.09 -0.12 -0.09 -0.04 3.20 3.03 2didA18 HIS 42 HD2 -0.00 0.09 -0.42 -0.04 6.97 6.59 2didA18 HIS 42 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 2didA18 THR 43 H 0.00 0.07 0.12 -0.55 8.28 7.92 2didA18 THR 43 HA -0.01 0.21 0.57 -0.75 4.39 4.40 2didA18 THR 43 HB -0.03 -0.22 0.30 -0.04 4.32 4.34 2didA18 THR 43 HG23 -0.27 0.04 -0.03 -0.04 1.22 0.92 2didA18 VAL 44 H 0.03 0.46 0.22 -0.55 8.24 8.40 2didA18 VAL 44 HA 0.07 0.24 0.92 -0.75 4.13 4.61 2didA18 VAL 44 HB 0.03 0.08 0.05 -0.04 2.12 2.24 2didA18 VAL 44 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.68 2didA18 VAL 44 HG23 0.03 -0.00 -0.22 -0.04 0.95 0.72 2didA18 VAL 45 H 0.19 0.66 0.37 -0.55 8.24 8.92 2didA18 VAL 45 HA 0.05 0.24 0.97 -0.75 4.13 4.63 2didA18 VAL 45 HB 0.09 0.07 0.02 -0.04 2.12 2.26 2didA18 VAL 45 HG13 -0.02 0.03 -0.21 -0.04 0.97 0.73 2didA18 VAL 45 HG23 0.40 -0.03 -0.04 -0.04 0.95 1.24 2didA18 PRO 46 HA 0.05 0.27 0.59 -0.51 4.44 4.83 2didA18 PRO 46 HB2 0.02 0.00 -0.01 -0.04 2.28 2.25 2didA18 PRO 46 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 2didA18 PRO 46 HG2 0.02 -0.00 0.16 -0.04 2.03 2.17 2didA18 PRO 46 HG3 0.02 0.06 0.11 -0.04 2.03 2.17 2didA18 PRO 46 HD2 0.04 0.09 0.25 -0.04 3.68 4.02 2didA18 PRO 46 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 2didA18 LEU 47 H 0.05 0.34 -0.25 -0.55 8.37 7.96 2didA18 LEU 47 HA 0.01 0.10 0.58 -0.75 4.35 4.29 2didA18 LEU 47 HB2 0.04 -0.04 -0.03 -0.04 1.64 1.57 2didA18 LEU 47 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 2didA18 LEU 47 HG 0.13 -0.02 -0.35 -0.04 1.64 1.36 2didA18 LEU 47 HD13 0.09 0.04 -0.17 -0.04 0.93 0.85 2didA18 LEU 47 HD23 -0.07 0.01 -0.16 -0.04 0.89 0.62 2didA18 SER 48 H 0.01 0.33 -0.01 -0.55 8.46 8.24 2didA18 SER 48 HA 0.01 0.10 0.52 -0.75 4.49 4.36 2didA18 SER 48 HB2 0.00 -0.05 0.19 -0.04 3.95 4.05 2didA18 SER 48 HB3 0.00 0.10 0.03 -0.04 3.93 4.03 2didA18 GLY 49 H -0.01 0.07 0.09 -0.55 8.43 8.04 2didA18 GLY 49 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 2didA18 GLY 49 HA3 -0.01 0.12 0.42 -0.51 4.01 4.03 2didA18 PRO 50 HA -0.01 0.07 0.32 -0.51 4.44 4.32 2didA18 PRO 50 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 2didA18 PRO 50 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 2didA18 PRO 50 HG2 -0.01 0.07 0.01 -0.04 2.03 2.07 2didA18 PRO 50 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 2didA18 PRO 50 HD2 -0.01 0.18 0.24 -0.04 3.68 4.04 2didA18 PRO 50 HD3 -0.01 0.09 0.16 -0.04 3.65 3.84 2didA18 SER 51 H -0.00 0.26 -0.52 -0.55 8.46 7.65 2didA18 SER 51 HA -0.00 -0.01 0.33 -0.75 4.49 4.05 2didA18 SER 51 HB2 0.00 0.04 0.15 -0.04 3.95 4.09 2didA18 SER 51 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 2didA18 SER 52 H -0.00 0.32 -0.37 -0.55 8.46 7.86 2didA18 SER 52 HA -0.00 0.08 0.49 -0.75 4.49 4.31 2didA18 SER 52 HB2 0.00 0.06 -0.37 -0.04 3.95 3.60 2didA18 SER 52 HB3 0.00 -0.03 -0.10 -0.04 3.93 3.76 2didA18 GLY 53 H -0.00 0.15 0.01 -0.55 8.43 8.04 2didA18 GLY 53 HA2 -0.00 0.24 0.60 -0.51 4.01 4.33 2didA18 GLY 53 HA3 -0.00 0.04 0.16 -0.51 4.01 3.70