============================================================================= 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 4.473 2.106 2.458 -99.200 -91.000 HIS 15 0.900 0.744 -3.366 6.538 -99.200 -91.000 PHE 21 1.000 6.599 -2.180 -12.182 -99.200 -91.000 TYR 23 0.840 8.310 0.710 -16.086 -99.200 -91.000 HIS 37 0.900 13.900 9.469 1.591 -99.200 -91.000 HIS 39 0.900 9.591 1.827 -4.363 -99.200 -91.000 HIS 42 0.900 13.690 4.599 -6.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA19 GLY 1 HA2 0.01 -0.02 0.13 -0.51 4.01 3.62 2didA19 GLY 1 HA3 0.00 -0.10 0.23 -0.51 4.01 3.63 2didA19 SER 2 H 0.00 0.09 0.09 -0.55 8.46 8.11 2didA19 SER 2 HA 0.00 -0.01 0.31 -0.75 4.49 4.04 2didA19 SER 2 HB2 0.00 0.25 -0.14 -0.04 3.95 4.02 2didA19 SER 2 HB3 0.00 -0.04 0.21 -0.04 3.93 4.06 2didA19 SER 3 H 0.01 0.07 -0.15 -0.55 8.46 7.84 2didA19 SER 3 HA 0.01 0.18 0.91 -0.75 4.49 4.83 2didA19 SER 3 HB2 0.01 0.15 -0.15 -0.04 3.95 3.92 2didA19 SER 3 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.85 2didA19 GLY 4 H 0.01 0.17 0.00 -0.55 8.43 8.06 2didA19 GLY 4 HA2 0.01 0.13 0.52 -0.51 4.01 4.15 2didA19 GLY 4 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 2didA19 SER 5 H 0.01 0.16 0.10 -0.55 8.46 8.18 2didA19 SER 5 HA 0.01 0.20 0.97 -0.75 4.49 4.92 2didA19 SER 5 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 2didA19 SER 5 HB3 0.01 0.12 0.06 -0.04 3.93 4.07 2didA19 SER 6 H 0.01 0.15 0.18 -0.55 8.46 8.26 2didA19 SER 6 HA 0.01 0.21 0.90 -0.75 4.49 4.85 2didA19 SER 6 HB2 0.00 -0.05 0.07 -0.04 3.95 3.94 2didA19 SER 6 HB3 0.01 0.04 -0.03 -0.04 3.93 3.90 2didA19 GLY 7 H 0.01 0.14 0.06 -0.55 8.43 8.09 2didA19 GLY 7 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 2didA19 GLY 7 HA3 0.01 0.15 0.53 -0.51 4.01 4.18 2didA19 GLU 8 H 0.01 0.24 0.11 -0.55 8.60 8.41 2didA19 GLU 8 HA 0.01 0.15 0.77 -0.75 4.29 4.46 2didA19 GLU 8 HB2 0.02 -0.01 -0.07 -0.04 2.09 1.99 2didA19 GLU 8 HB3 0.02 0.04 -0.06 -0.04 1.99 1.94 2didA19 GLU 8 HG2 0.01 0.11 0.10 -0.04 2.34 2.52 2didA19 GLU 8 HG3 0.01 -0.02 -0.32 -0.04 2.34 1.97 2didA19 SER 9 H 0.01 0.18 0.16 -0.55 8.46 8.27 2didA19 SER 9 HA 0.02 0.18 0.82 -0.75 4.49 4.74 2didA19 SER 9 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 2didA19 SER 9 HB3 0.01 0.05 0.06 -0.04 3.93 4.00 2didA19 LEU 10 H 0.02 0.29 0.11 -0.55 8.37 8.25 2didA19 LEU 10 HA 0.04 0.24 0.48 -0.75 4.35 4.36 2didA19 LEU 10 HB2 0.07 0.04 -0.09 -0.04 1.64 1.61 2didA19 LEU 10 HB3 0.10 -0.04 -0.25 -0.04 1.64 1.40 2didA19 LEU 10 HG 0.04 -0.10 -0.85 -0.04 1.64 0.69 2didA19 LEU 10 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 2didA19 LEU 10 HD23 0.05 0.05 -0.33 -0.04 0.89 0.62 2didA19 CYS 11 H 0.03 0.37 0.11 -0.55 8.50 8.46 2didA19 CYS 11 HA -0.00 0.23 0.42 -0.75 4.58 4.48 2didA19 CYS 11 HB2 0.08 0.12 0.18 -0.04 2.97 3.31 2didA19 CYS 11 HB3 0.07 -0.44 0.26 -0.04 2.97 2.82 2didA19 PRO 12 HA -0.18 0.17 0.41 -0.51 4.44 4.33 2didA19 PRO 12 HB2 -0.07 0.06 0.10 -0.04 2.28 2.33 2didA19 PRO 12 HB3 -0.04 0.08 0.15 -0.04 2.02 2.17 2didA19 PRO 12 HG2 -0.05 0.02 0.02 -0.04 2.03 1.98 2didA19 PRO 12 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 2didA19 PRO 12 HD2 -0.02 0.00 0.24 -0.04 3.68 3.86 2didA19 PRO 12 HD3 -0.02 0.24 0.23 -0.04 3.65 4.05 2didA19 GLN 13 H -0.25 -0.29 -0.72 -0.55 8.47 6.67 2didA19 GLN 13 HA -0.25 0.31 0.90 -0.75 4.36 4.56 2didA19 GLN 13 HB2 -0.34 -0.13 0.01 -0.04 2.15 1.66 2didA19 GLN 13 HB3 -0.53 0.03 -0.07 -0.04 2.02 1.41 2didA19 GLN 13 HG2 -0.12 -0.02 -0.20 -0.04 2.40 2.01 2didA19 GLN 13 HG3 -0.14 0.01 -0.04 -0.04 2.39 2.17 2didA19 GLN 13 HE21 -0.15 -0.05 0.03 -0.04 6.97 6.76 2didA19 GLN 13 HE22 -0.07 0.02 0.05 -0.04 7.69 7.66 2didA19 HIS 14 H -0.20 -0.22 0.02 -0.55 8.41 7.46 2didA19 HIS 14 HA 0.06 0.32 0.84 -0.75 4.63 5.08 2didA19 HIS 14 HB2 -0.01 -0.19 0.06 -0.04 3.26 3.09 2didA19 HIS 14 HB3 0.03 0.08 0.05 -0.04 3.20 3.31 2didA19 HIS 14 HD2 0.02 0.10 -0.09 -0.04 6.97 6.96 2didA19 HIS 14 HE1 0.04 0.05 -0.07 -0.04 7.75 7.73 2didA19 HIS 15 H -0.19 0.04 0.12 -0.55 8.41 7.83 2didA19 HIS 15 HA 0.04 0.13 0.15 -0.75 4.63 4.19 2didA19 HIS 15 HB2 0.03 0.21 0.09 -0.04 3.26 3.56 2didA19 HIS 15 HB3 0.02 -0.04 0.10 -0.04 3.20 3.24 2didA19 HIS 15 HD2 0.01 -0.02 -0.11 -0.04 6.97 6.81 2didA19 HIS 15 HE1 -0.02 0.05 -0.20 -0.04 7.75 7.54 2didA19 GLU 16 H 0.10 -0.14 -0.13 -0.55 8.60 7.88 2didA19 GLU 16 HA 0.06 0.29 0.83 -0.75 4.29 4.72 2didA19 GLU 16 HB2 0.05 -0.18 0.02 -0.04 2.09 1.94 2didA19 GLU 16 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 2didA19 GLU 16 HG2 0.02 -0.06 -0.03 -0.04 2.34 2.23 2didA19 GLU 16 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 2didA19 ALA 17 H 0.03 0.15 0.16 -0.55 8.40 8.20 2didA19 ALA 17 HA 0.02 0.34 0.49 -0.75 4.34 4.43 2didA19 ALA 17 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 2didA19 LEU 18 H 0.02 0.42 0.12 -0.55 8.37 8.39 2didA19 LEU 18 HA 0.01 -0.04 0.61 -0.75 4.35 4.17 2didA19 LEU 18 HB2 0.01 -0.01 0.06 -0.04 1.64 1.67 2didA19 LEU 18 HB3 0.01 0.07 -0.12 -0.04 1.64 1.57 2didA19 LEU 18 HG 0.02 0.05 -0.46 -0.04 1.64 1.20 2didA19 LEU 18 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.68 2didA19 LEU 18 HD23 0.02 -0.03 -0.22 -0.04 0.89 0.61 2didA19 SER 19 H -0.00 0.00 0.36 -0.55 8.46 8.27 2didA19 SER 19 HA 0.00 0.24 0.88 -0.75 4.49 4.86 2didA19 SER 19 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.89 2didA19 SER 19 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2didA19 LEU 20 H -0.01 -0.08 0.30 -0.55 8.37 8.04 2didA19 LEU 20 HA 0.01 0.10 0.69 -0.75 4.35 4.40 2didA19 LEU 20 HB2 -0.04 -0.01 -0.21 -0.04 1.64 1.34 2didA19 LEU 20 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 2didA19 LEU 20 HG -0.01 -0.11 -0.06 -0.04 1.64 1.41 2didA19 LEU 20 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.71 2didA19 LEU 20 HD23 0.00 0.02 -0.18 -0.04 0.89 0.69 2didA19 PHE 21 H 0.04 0.49 0.31 -0.55 8.34 8.63 2didA19 PHE 21 HA -0.13 -0.04 0.88 -0.75 4.62 4.57 2didA19 PHE 21 HB2 -0.13 0.03 -0.15 -0.04 3.15 2.86 2didA19 PHE 21 HB3 -0.18 0.13 -0.06 -0.04 3.06 2.91 2didA19 PHE 21 HD2 -0.37 -0.07 -0.39 -0.04 7.28 6.40 2didA19 PHE 21 HE2 -0.67 0.03 -0.47 -0.04 7.38 6.23 2didA19 PHE 21 HZ -0.11 -0.00 -0.10 -0.04 7.32 7.06 2didA19 CYS 22 H -1.16 0.72 0.15 -0.55 8.50 7.66 2didA19 CYS 22 HA -0.42 0.23 0.97 -0.75 4.58 4.61 2didA19 CYS 22 HB2 -0.50 0.01 -0.14 -0.04 2.97 2.30 2didA19 CYS 22 HB3 -0.43 0.08 0.05 -0.04 2.97 2.63 2didA19 TYR 23 H -0.15 0.62 0.25 -0.55 8.29 8.46 2didA19 TYR 23 HA 0.05 0.13 0.49 -0.75 4.56 4.48 2didA19 TYR 23 HB2 -0.01 0.05 0.23 -0.04 3.06 3.28 2didA19 TYR 23 HB3 0.03 0.03 0.00 -0.04 2.98 3.00 2didA19 TYR 23 HD2 0.15 0.05 -0.01 -0.04 7.15 7.30 2didA19 TYR 23 HE2 0.09 0.01 -0.07 -0.04 6.85 6.84 2didA19 GLU 24 H -0.05 0.06 0.04 -0.55 8.60 8.10 2didA19 GLU 24 HA -0.06 0.13 0.42 -0.75 4.29 4.02 2didA19 GLU 24 HB2 -0.30 -0.12 0.18 -0.04 2.09 1.81 2didA19 GLU 24 HB3 -0.46 0.01 0.04 -0.04 1.99 1.54 2didA19 GLU 24 HG2 -0.56 0.06 0.00 -0.04 2.34 1.79 2didA19 GLU 24 HG3 -0.18 0.04 0.03 -0.04 2.34 2.20 2didA19 ASP 25 H -0.10 0.00 -0.29 -0.55 8.40 7.47 2didA19 ASP 25 HA -0.00 0.20 0.59 -0.75 4.63 4.66 2didA19 ASP 25 HB2 0.10 -0.04 -0.00 -0.04 2.71 2.73 2didA19 ASP 25 HB3 0.09 0.03 0.11 -0.04 2.70 2.89 2didA19 GLN 26 H -0.08 0.14 -0.98 -0.55 8.47 7.01 2didA19 GLN 26 HA 0.18 0.03 0.34 -0.75 4.36 4.16 2didA19 GLN 26 HB2 0.07 0.02 -0.26 -0.04 2.15 1.94 2didA19 GLN 26 HB3 0.15 -0.07 0.20 -0.04 2.02 2.26 2didA19 GLN 26 HG2 0.09 0.19 0.01 -0.04 2.40 2.65 2didA19 GLN 26 HG3 0.10 -0.08 0.02 -0.04 2.39 2.39 2didA19 GLN 26 HE21 0.19 0.16 0.12 -0.04 6.97 7.40 2didA19 GLN 26 HE22 0.45 -0.15 0.07 -0.04 7.69 8.01 2didA19 GLU 27 H -0.28 0.02 -0.74 -0.55 8.60 7.05 2didA19 GLU 27 HA 0.14 0.14 0.91 -0.75 4.29 4.73 2didA19 GLU 27 HB2 0.04 0.07 0.03 -0.04 2.09 2.18 2didA19 GLU 27 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.91 2didA19 GLU 27 HG2 0.05 -0.06 -0.01 -0.04 2.34 2.28 2didA19 GLU 27 HG3 -0.00 0.26 -0.29 -0.04 2.34 2.26 2didA19 ALA 28 H 0.10 0.14 0.14 -0.55 8.40 8.23 2didA19 ALA 28 HA 0.16 0.03 0.60 -0.75 4.34 4.38 2didA19 ALA 28 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 2didA19 VAL 29 H -0.04 0.75 0.21 -0.55 8.24 8.60 2didA19 VAL 29 HA -0.08 0.14 0.79 -0.75 4.13 4.23 2didA19 VAL 29 HB -0.23 -0.09 -0.02 -0.04 2.12 1.73 2didA19 VAL 29 HG13 -0.74 0.04 -0.35 -0.04 0.97 -0.12 2didA19 VAL 29 HG23 -0.19 -0.02 -0.46 -0.04 0.95 0.24 2didA19 CYS 30 H -0.03 0.11 0.15 -0.55 8.50 8.18 2didA19 CYS 30 HA -0.02 0.20 0.92 -0.75 4.58 4.93 2didA19 CYS 30 HB2 -0.01 0.08 -0.00 -0.04 2.97 3.00 2didA19 CYS 30 HB3 0.02 0.09 -0.01 -0.04 2.97 3.02 2didA19 LEU 31 H -0.03 0.34 0.17 -0.55 8.37 8.31 2didA19 LEU 31 HA -0.04 0.09 0.33 -0.75 4.35 3.98 2didA19 LEU 31 HB2 -0.02 0.08 0.07 -0.04 1.64 1.73 2didA19 LEU 31 HB3 -0.02 0.05 0.16 -0.04 1.64 1.79 2didA19 LEU 31 HG -0.04 0.05 -0.20 -0.04 1.64 1.40 2didA19 LEU 31 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.88 2didA19 LEU 31 HD23 -0.01 -0.02 0.06 -0.04 0.89 0.87 2didA19 ILE 32 H -0.11 -0.02 -0.40 -0.55 8.25 7.17 2didA19 ILE 32 HA -0.11 0.18 0.33 -0.75 4.18 3.82 2didA19 ILE 32 HB -0.58 -0.12 -0.03 -0.04 1.89 1.11 2didA19 ILE 32 HG12 -0.08 -0.13 -0.00 -0.04 1.49 1.23 2didA19 ILE 32 HG13 -0.06 0.08 -0.02 -0.04 1.21 1.17 2didA19 ILE 32 HG23 -0.24 0.03 -0.13 -0.04 0.93 0.55 2didA19 ILE 32 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.76 2didA19 CYS 33 H -0.21 -0.02 -0.23 -0.55 8.50 7.49 2didA19 CYS 33 HA -0.04 0.01 0.30 -0.75 4.58 4.10 2didA19 CYS 33 HB2 -0.07 0.03 0.18 -0.04 2.97 3.07 2didA19 CYS 33 HB3 -0.00 0.12 -0.08 -0.04 2.97 2.96 2didA19 ALA 34 H -0.07 0.31 -0.20 -0.55 8.40 7.89 2didA19 ALA 34 HA -0.02 0.08 0.33 -0.75 4.34 3.98 2didA19 ALA 34 HB3 -0.03 0.01 0.00 -0.04 1.41 1.35 2didA19 ILE 35 H -0.04 0.26 -0.44 -0.55 8.25 7.47 2didA19 ILE 35 HA -0.01 0.13 0.74 -0.75 4.18 4.29 2didA19 ILE 35 HB -0.01 -0.05 0.19 -0.04 1.89 1.98 2didA19 ILE 35 HG12 -0.04 0.24 0.10 -0.04 1.49 1.75 2didA19 ILE 35 HG13 -0.04 0.10 -0.04 -0.04 1.21 1.19 2didA19 ILE 35 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.78 2didA19 ILE 35 HD13 -0.02 -0.04 0.01 -0.04 0.88 0.79 2didA19 SER 36 H -0.01 0.65 -0.56 -0.55 8.46 7.99 2didA19 SER 36 HA 0.02 0.08 0.83 -0.75 4.49 4.67 2didA19 SER 36 HB2 -0.05 0.09 -0.14 -0.04 3.95 3.81 2didA19 SER 36 HB3 -0.03 -0.07 0.03 -0.04 3.93 3.82 2didA19 HIS 37 H 0.12 0.18 0.08 -0.55 8.41 8.25 2didA19 HIS 37 HA -0.05 0.05 0.27 -0.75 4.63 4.15 2didA19 HIS 37 HB2 -0.02 0.01 0.13 -0.04 3.26 3.35 2didA19 HIS 37 HB3 -0.02 0.01 -0.02 -0.04 3.20 3.12 2didA19 HIS 37 HD2 -0.05 0.02 -0.11 -0.04 6.97 6.79 2didA19 HIS 37 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2didA19 THR 38 H 0.09 -0.01 -0.50 -0.55 8.28 7.30 2didA19 THR 38 HA -0.05 0.02 0.29 -0.75 4.39 3.89 2didA19 THR 38 HB 0.13 0.00 -0.03 -0.04 4.32 4.39 2didA19 THR 38 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 2didA19 HIS 39 H -0.00 0.64 -0.33 -0.55 8.41 8.18 2didA19 HIS 39 HA -0.34 0.15 0.86 -0.75 4.63 4.55 2didA19 HIS 39 HB2 -0.06 0.02 -0.17 -0.04 3.26 3.01 2didA19 HIS 39 HB3 -0.05 -0.08 -0.02 -0.04 3.20 3.01 2didA19 HIS 39 HD2 0.02 -0.13 -0.18 -0.04 6.97 6.64 2didA19 HIS 39 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 2didA19 ARG 40 H -0.42 0.32 -0.05 -0.55 8.46 7.75 2didA19 ARG 40 HA -0.12 0.22 0.82 -0.75 4.34 4.51 2didA19 ARG 40 HB2 -0.41 0.12 0.09 -0.04 1.90 1.66 2didA19 ARG 40 HB3 -0.21 -0.04 -0.00 -0.04 1.80 1.51 2didA19 ARG 40 HG2 -0.13 0.10 -0.48 -0.04 1.67 1.12 2didA19 ARG 40 HG3 -0.22 -0.07 -0.07 -0.04 1.67 1.27 2didA19 ARG 40 HD2 -0.06 0.07 0.06 -0.04 3.22 3.25 2didA19 ARG 40 HD3 -0.03 -0.01 -0.11 -0.04 3.22 3.02 2didA19 ALA 41 H -0.05 0.16 0.15 -0.55 8.40 8.11 2didA19 ALA 41 HA 0.02 0.02 0.34 -0.75 4.34 3.96 2didA19 ALA 41 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2didA19 HIS 42 H 0.08 0.08 -0.60 -0.55 8.41 7.43 2didA19 HIS 42 HA 0.01 0.19 0.88 -0.75 4.63 4.96 2didA19 HIS 42 HB2 0.05 0.09 -0.28 -0.04 3.26 3.09 2didA19 HIS 42 HB3 0.03 -0.18 -0.09 -0.04 3.20 2.92 2didA19 HIS 42 HD2 0.27 -0.09 -0.05 -0.04 6.97 7.06 2didA19 HIS 42 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 2didA19 THR 43 H 0.04 0.08 0.11 -0.55 8.28 7.96 2didA19 THR 43 HA 0.08 0.20 0.68 -0.75 4.39 4.59 2didA19 THR 43 HB 0.14 -0.18 0.27 -0.04 4.32 4.51 2didA19 THR 43 HG23 0.12 0.04 -0.07 -0.04 1.22 1.27 2didA19 VAL 44 H 0.06 0.34 0.17 -0.55 8.24 8.26 2didA19 VAL 44 HA -0.05 0.25 0.91 -0.75 4.13 4.48 2didA19 VAL 44 HB 0.01 0.03 0.10 -0.04 2.12 2.21 2didA19 VAL 44 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 2didA19 VAL 44 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.71 2didA19 VAL 45 H 0.01 0.72 0.40 -0.55 8.24 8.82 2didA19 VAL 45 HA 0.07 0.17 0.80 -0.75 4.13 4.42 2didA19 VAL 45 HB 0.13 0.08 0.05 -0.04 2.12 2.34 2didA19 VAL 45 HG13 0.31 0.07 -0.28 -0.04 0.97 1.03 2didA19 VAL 45 HG23 0.04 0.02 -0.13 -0.04 0.95 0.83 2didA19 PRO 46 HA 0.02 0.00 0.49 -0.51 4.44 4.44 2didA19 PRO 46 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 2didA19 PRO 46 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 2didA19 PRO 46 HG2 0.02 0.09 0.15 -0.04 2.03 2.25 2didA19 PRO 46 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2didA19 PRO 46 HD2 0.06 0.14 0.25 -0.04 3.68 4.09 2didA19 PRO 46 HD3 0.03 0.14 0.17 -0.04 3.65 3.95 2didA19 LEU 47 H 0.01 0.58 0.30 -0.55 8.37 8.71 2didA19 LEU 47 HA -0.05 0.14 0.59 -0.75 4.35 4.27 2didA19 LEU 47 HB2 -0.01 0.19 0.21 -0.04 1.64 1.99 2didA19 LEU 47 HB3 -0.05 -0.06 0.19 -0.04 1.64 1.68 2didA19 LEU 47 HG 0.04 -0.03 -0.22 -0.04 1.64 1.39 2didA19 LEU 47 HD13 0.03 -0.01 -0.22 -0.04 0.93 0.69 2didA19 LEU 47 HD23 -0.26 -0.01 -0.10 -0.04 0.89 0.49 2didA19 SER 48 H -0.01 0.21 -0.77 -0.55 8.46 7.35 2didA19 SER 48 HA -0.01 0.17 0.90 -0.75 4.49 4.79 2didA19 SER 48 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.82 2didA19 SER 48 HB3 0.00 -0.02 -0.05 -0.04 3.93 3.82 2didA19 GLY 49 H -0.01 0.12 0.12 -0.55 8.43 8.12 2didA19 GLY 49 HA2 -0.01 0.23 0.74 -0.51 4.01 4.46 2didA19 GLY 49 HA3 -0.01 0.01 0.26 -0.51 4.01 3.75 2didA19 PRO 50 HA 0.00 0.04 0.38 -0.51 4.44 4.35 2didA19 PRO 50 HB2 0.00 0.01 0.12 -0.04 2.28 2.38 2didA19 PRO 50 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2didA19 PRO 50 HG2 0.00 0.02 0.16 -0.04 2.03 2.16 2didA19 PRO 50 HG3 0.00 0.04 0.11 -0.04 2.03 2.15 2didA19 PRO 50 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 2didA19 PRO 50 HD3 0.00 0.25 0.23 -0.04 3.65 4.09 2didA19 SER 51 H -0.00 0.29 0.24 -0.55 8.46 8.45 2didA19 SER 51 HA -0.00 0.18 0.94 -0.75 4.49 4.85 2didA19 SER 51 HB2 -0.00 0.02 -0.11 -0.04 3.95 3.82 2didA19 SER 51 HB3 -0.00 -0.02 0.18 -0.04 3.93 4.05 2didA19 SER 52 H -0.00 0.34 0.08 -0.55 8.46 8.33 2didA19 SER 52 HA 0.00 0.08 0.67 -0.75 4.49 4.49 2didA19 SER 52 HB2 0.00 -0.04 0.01 -0.04 3.95 3.88 2didA19 SER 52 HB3 0.00 0.07 -0.22 -0.04 3.93 3.74 2didA19 GLY 53 H 0.00 0.13 0.04 -0.55 8.43 8.05 2didA19 GLY 53 HA2 -0.00 0.23 0.60 -0.51 4.01 4.34 2didA19 GLY 53 HA3 -0.00 0.05 0.18 -0.51 4.01 3.73