============================================================================= 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 4.611 2.325 2.387 -99.200 -91.000 HIS 15 0.900 0.556 -3.884 6.285 -99.200 -91.000 PHE 21 1.000 6.539 -2.469 -12.120 -99.200 -91.000 TYR 23 0.840 10.182 -0.489 -16.520 -99.200 -91.000 HIS 37 0.900 11.752 11.282 1.802 -99.200 -91.000 HIS 39 0.900 9.228 2.003 -3.426 -99.200 -91.000 HIS 42 0.900 13.198 3.848 -6.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA10 GLY 1 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.62 2didA10 GLY 1 HA3 0.00 0.01 0.24 -0.51 4.01 3.75 2didA10 SER 2 H -0.00 0.18 0.04 -0.55 8.46 8.13 2didA10 SER 2 HA -0.00 0.15 0.56 -0.75 4.49 4.44 2didA10 SER 2 HB2 -0.00 -0.01 0.19 -0.04 3.95 4.09 2didA10 SER 2 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 2didA10 SER 3 H -0.00 0.47 -0.71 -0.55 8.46 7.67 2didA10 SER 3 HA -0.00 0.19 0.88 -0.75 4.49 4.80 2didA10 SER 3 HB2 -0.00 0.01 -0.06 -0.04 3.95 3.86 2didA10 SER 3 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.81 2didA10 GLY 4 H -0.00 0.15 0.02 -0.55 8.43 8.05 2didA10 GLY 4 HA2 -0.00 0.22 0.86 -0.51 4.01 4.58 2didA10 GLY 4 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 2didA10 SER 5 H -0.00 0.26 -0.07 -0.55 8.46 8.10 2didA10 SER 5 HA -0.00 0.17 0.86 -0.75 4.49 4.76 2didA10 SER 5 HB2 -0.00 0.03 -0.11 -0.04 3.95 3.82 2didA10 SER 5 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.87 2didA10 SER 6 H -0.00 0.26 0.14 -0.55 8.46 8.31 2didA10 SER 6 HA -0.00 0.16 0.75 -0.75 4.49 4.64 2didA10 SER 6 HB2 -0.00 0.01 -0.11 -0.04 3.95 3.81 2didA10 SER 6 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.93 2didA10 GLY 7 H -0.00 0.10 0.14 -0.55 8.43 8.13 2didA10 GLY 7 HA2 -0.00 0.15 0.63 -0.51 4.01 4.28 2didA10 GLY 7 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.87 2didA10 GLU 8 H -0.00 0.06 0.16 -0.55 8.60 8.27 2didA10 GLU 8 HA -0.00 0.28 0.94 -0.75 4.29 4.75 2didA10 GLU 8 HB2 0.00 0.02 0.17 -0.04 2.09 2.24 2didA10 GLU 8 HB3 0.00 0.04 -0.02 -0.04 1.99 1.96 2didA10 GLU 8 HG2 0.00 0.01 -0.25 -0.04 2.34 2.07 2didA10 GLU 8 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.27 2didA10 SER 9 H 0.00 0.22 0.22 -0.55 8.46 8.36 2didA10 SER 9 HA -0.01 0.21 0.82 -0.75 4.49 4.76 2didA10 SER 9 HB2 -0.00 0.00 -0.02 -0.04 3.95 3.88 2didA10 SER 9 HB3 -0.02 0.02 0.06 -0.04 3.93 3.94 2didA10 LEU 10 H -0.03 0.24 0.10 -0.55 8.37 8.13 2didA10 LEU 10 HA 0.00 0.36 0.83 -0.75 4.35 4.79 2didA10 LEU 10 HB2 -0.05 0.04 -0.07 -0.04 1.64 1.52 2didA10 LEU 10 HB3 0.01 -0.16 -0.35 -0.04 1.64 1.10 2didA10 LEU 10 HG 0.01 -0.06 -0.45 -0.04 1.64 1.09 2didA10 LEU 10 HD13 0.04 0.06 -0.12 -0.04 0.93 0.88 2didA10 LEU 10 HD23 0.03 0.07 -0.57 -0.04 0.89 0.38 2didA10 CYS 11 H 0.03 0.36 0.16 -0.55 8.50 8.49 2didA10 CYS 11 HA -0.00 0.23 0.36 -0.75 4.58 4.42 2didA10 CYS 11 HB2 0.10 0.12 0.11 -0.04 2.97 3.26 2didA10 CYS 11 HB3 0.16 -0.35 0.20 -0.04 2.97 2.93 2didA10 PRO 12 HA -0.23 0.17 0.41 -0.51 4.44 4.28 2didA10 PRO 12 HB2 -0.03 0.06 0.09 -0.04 2.28 2.36 2didA10 PRO 12 HB3 -0.06 0.08 0.14 -0.04 2.02 2.14 2didA10 PRO 12 HG2 -0.01 0.01 0.00 -0.04 2.03 2.00 2didA10 PRO 12 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 2didA10 PRO 12 HD2 0.01 -0.00 0.20 -0.04 3.68 3.84 2didA10 PRO 12 HD3 -0.03 0.24 0.18 -0.04 3.65 4.00 2didA10 GLN 13 H -0.00 -0.29 -0.70 -0.55 8.47 6.93 2didA10 GLN 13 HA 0.03 0.31 0.87 -0.75 4.36 4.81 2didA10 GLN 13 HB2 -0.24 -0.12 -0.01 -0.04 2.15 1.74 2didA10 GLN 13 HB3 -0.25 0.05 -0.02 -0.04 2.02 1.75 2didA10 GLN 13 HG2 -0.03 0.12 -0.08 -0.04 2.40 2.37 2didA10 GLN 13 HG3 -0.02 -0.08 -0.38 -0.04 2.39 1.87 2didA10 GLN 13 HE21 0.03 -0.09 -0.05 -0.04 6.97 6.82 2didA10 GLN 13 HE22 0.07 0.03 -0.04 -0.04 7.69 7.71 2didA10 HIS 14 H 0.06 -0.18 0.00 -0.55 8.41 7.75 2didA10 HIS 14 HA 0.09 0.31 0.78 -0.75 4.63 5.05 2didA10 HIS 14 HB2 0.05 -0.15 0.06 -0.04 3.26 3.18 2didA10 HIS 14 HB3 0.05 0.05 0.06 -0.04 3.20 3.32 2didA10 HIS 14 HD2 0.04 0.11 -0.07 -0.04 6.97 7.01 2didA10 HIS 14 HE1 0.12 0.04 -0.07 -0.04 7.75 7.80 2didA10 HIS 15 H 0.18 0.14 -0.04 -0.55 8.41 8.16 2didA10 HIS 15 HA 0.03 0.14 0.17 -0.75 4.63 4.22 2didA10 HIS 15 HB2 0.03 0.13 -0.21 -0.04 3.26 3.18 2didA10 HIS 15 HB3 0.02 -0.03 0.12 -0.04 3.20 3.26 2didA10 HIS 15 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.85 2didA10 HIS 15 HE1 -0.01 0.10 -0.17 -0.04 7.75 7.62 2didA10 GLU 16 H 0.11 -0.15 -0.16 -0.55 8.60 7.86 2didA10 GLU 16 HA 0.06 0.31 0.93 -0.75 4.29 4.85 2didA10 GLU 16 HB2 0.05 -0.21 -0.01 -0.04 2.09 1.88 2didA10 GLU 16 HB3 0.03 0.01 0.09 -0.04 1.99 2.08 2didA10 GLU 16 HG2 0.13 0.11 -0.21 -0.04 2.34 2.32 2didA10 GLU 16 HG3 0.03 -0.08 -0.01 -0.04 2.34 2.24 2didA10 ALA 17 H 0.03 0.16 0.15 -0.55 8.40 8.19 2didA10 ALA 17 HA 0.01 0.16 0.42 -0.75 4.34 4.18 2didA10 ALA 17 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2didA10 LEU 18 H 0.01 0.54 0.39 -0.55 8.37 8.76 2didA10 LEU 18 HA 0.01 0.03 0.80 -0.75 4.35 4.43 2didA10 LEU 18 HB2 0.01 -0.04 0.21 -0.04 1.64 1.78 2didA10 LEU 18 HB3 0.02 0.06 0.02 -0.04 1.64 1.71 2didA10 LEU 18 HG 0.00 0.11 -0.33 -0.04 1.64 1.38 2didA10 LEU 18 HD13 -0.00 0.02 -0.32 -0.04 0.93 0.58 2didA10 LEU 18 HD23 0.01 -0.05 -0.28 -0.04 0.89 0.54 2didA10 SER 19 H 0.01 -0.01 0.37 -0.55 8.46 8.29 2didA10 SER 19 HA 0.02 0.27 0.94 -0.75 4.49 4.96 2didA10 SER 19 HB2 0.01 -0.06 0.03 -0.04 3.95 3.90 2didA10 SER 19 HB3 0.01 -0.03 0.00 -0.04 3.93 3.88 2didA10 LEU 20 H 0.02 -0.10 0.16 -0.55 8.37 7.91 2didA10 LEU 20 HA 0.07 0.17 0.69 -0.75 4.35 4.52 2didA10 LEU 20 HB2 -0.00 -0.10 -0.28 -0.04 1.64 1.22 2didA10 LEU 20 HB3 0.02 0.04 -0.09 -0.04 1.64 1.57 2didA10 LEU 20 HG 0.01 -0.11 -0.14 -0.04 1.64 1.36 2didA10 LEU 20 HD13 -0.01 -0.00 -0.21 -0.04 0.93 0.67 2didA10 LEU 20 HD23 0.03 0.04 -0.21 -0.04 0.89 0.70 2didA10 PHE 21 H 0.14 0.41 0.22 -0.55 8.34 8.55 2didA10 PHE 21 HA -0.03 -0.04 0.77 -0.75 4.62 4.57 2didA10 PHE 21 HB2 -0.01 0.06 -0.17 -0.04 3.15 2.99 2didA10 PHE 21 HB3 0.02 0.13 -0.06 -0.04 3.06 3.11 2didA10 PHE 21 HD2 0.03 -0.05 -0.31 -0.04 7.28 6.91 2didA10 PHE 21 HE2 -0.14 0.01 -0.33 -0.04 7.38 6.88 2didA10 PHE 21 HZ -0.27 0.01 -0.12 -0.04 7.32 6.91 2didA10 CYS 22 H -0.69 0.75 0.10 -0.55 8.50 8.11 2didA10 CYS 22 HA -0.22 0.13 0.70 -0.75 4.58 4.44 2didA10 CYS 22 HB2 -0.19 0.01 -0.08 -0.04 2.97 2.67 2didA10 CYS 22 HB3 -0.31 0.17 0.11 -0.04 2.97 2.89 2didA10 TYR 23 H -0.04 0.53 0.17 -0.55 8.29 8.39 2didA10 TYR 23 HA -0.04 0.13 0.51 -0.75 4.56 4.40 2didA10 TYR 23 HB2 0.10 0.17 0.16 -0.04 3.06 3.45 2didA10 TYR 23 HB3 0.03 -0.03 0.08 -0.04 2.98 3.01 2didA10 TYR 23 HD2 0.17 0.00 -0.07 -0.04 7.15 7.21 2didA10 TYR 23 HE2 0.06 0.01 -0.02 -0.04 6.85 6.86 2didA10 GLU 24 H 0.00 0.05 -0.01 -0.55 8.60 8.10 2didA10 GLU 24 HA 0.03 0.15 0.42 -0.75 4.29 4.14 2didA10 GLU 24 HB2 -0.18 -0.12 0.11 -0.04 2.09 1.86 2didA10 GLU 24 HB3 -0.28 0.11 -0.03 -0.04 1.99 1.74 2didA10 GLU 24 HG2 0.04 0.10 0.07 -0.04 2.34 2.52 2didA10 GLU 24 HG3 0.07 -0.25 0.14 -0.04 2.34 2.26 2didA10 ASP 25 H -0.23 -0.02 -0.52 -0.55 8.40 7.09 2didA10 ASP 25 HA -0.12 0.25 0.78 -0.75 4.63 4.78 2didA10 ASP 25 HB2 -0.11 -0.02 -0.04 -0.04 2.71 2.50 2didA10 ASP 25 HB3 -0.07 0.04 0.08 -0.04 2.70 2.72 2didA10 GLN 26 H -0.19 0.15 -0.59 -0.55 8.47 7.30 2didA10 GLN 26 HA -0.07 0.01 0.35 -0.75 4.36 3.90 2didA10 GLN 26 HB2 -0.04 -0.00 -0.28 -0.04 2.15 1.78 2didA10 GLN 26 HB3 0.01 -0.04 0.21 -0.04 2.02 2.17 2didA10 GLN 26 HG2 -0.06 -0.04 0.01 -0.04 2.40 2.27 2didA10 GLN 26 HG3 -0.10 -0.04 0.07 -0.04 2.39 2.27 2didA10 GLN 26 HE21 -0.56 -0.13 0.06 -0.04 6.97 6.30 2didA10 GLN 26 HE22 0.03 -0.01 0.08 -0.04 7.69 7.75 2didA10 GLU 27 H -0.51 0.43 -0.18 -0.55 8.60 7.79 2didA10 GLU 27 HA 0.09 0.07 0.69 -0.75 4.29 4.39 2didA10 GLU 27 HB2 -0.00 -0.06 0.09 -0.04 2.09 2.08 2didA10 GLU 27 HB3 -0.03 0.28 -0.19 -0.04 1.99 2.00 2didA10 GLU 27 HG2 -0.08 -0.13 -0.11 -0.04 2.34 1.98 2didA10 GLU 27 HG3 -0.10 0.10 -0.27 -0.04 2.34 2.04 2didA10 ALA 28 H 0.12 0.15 0.12 -0.55 8.40 8.25 2didA10 ALA 28 HA 0.22 0.01 0.52 -0.75 4.34 4.33 2didA10 ALA 28 HB3 0.09 0.04 0.08 -0.04 1.41 1.58 2didA10 VAL 29 H 0.01 0.69 0.17 -0.55 8.24 8.57 2didA10 VAL 29 HA -0.12 0.14 0.66 -0.75 4.13 4.06 2didA10 VAL 29 HB -0.24 -0.15 0.07 -0.04 2.12 1.76 2didA10 VAL 29 HG13 -0.59 0.06 -0.23 -0.04 0.97 0.17 2didA10 VAL 29 HG23 -0.09 -0.01 -0.50 -0.04 0.95 0.30 2didA10 CYS 30 H -0.08 0.13 0.14 -0.55 8.50 8.14 2didA10 CYS 30 HA -0.01 0.24 0.98 -0.75 4.58 5.03 2didA10 CYS 30 HB2 0.01 0.05 -0.01 -0.04 2.97 2.98 2didA10 CYS 30 HB3 0.03 0.07 -0.13 -0.04 2.97 2.89 2didA10 LEU 31 H -0.02 0.32 0.15 -0.55 8.37 8.27 2didA10 LEU 31 HA -0.03 0.10 0.35 -0.75 4.35 4.02 2didA10 LEU 31 HB2 -0.02 0.05 0.18 -0.04 1.64 1.81 2didA10 LEU 31 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.62 2didA10 LEU 31 HG -0.02 0.04 0.01 -0.04 1.64 1.63 2didA10 LEU 31 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.69 2didA10 LEU 31 HD23 -0.01 0.01 0.03 -0.04 0.89 0.87 2didA10 ILE 32 H -0.11 0.03 -0.22 -0.55 8.25 7.40 2didA10 ILE 32 HA -0.13 0.15 0.26 -0.75 4.18 3.70 2didA10 ILE 32 HB -0.74 -0.18 0.03 -0.04 1.89 0.96 2didA10 ILE 32 HG12 -0.08 -0.12 0.03 -0.04 1.49 1.28 2didA10 ILE 32 HG13 -0.05 0.09 0.00 -0.04 1.21 1.21 2didA10 ILE 32 HG23 -0.38 0.03 -0.15 -0.04 0.93 0.39 2didA10 ILE 32 HD13 -0.05 0.03 -0.04 -0.04 0.88 0.79 2didA10 CYS 33 H -0.33 -0.07 -0.19 -0.55 8.50 7.37 2didA10 CYS 33 HA 0.05 -0.06 0.23 -0.75 4.58 4.06 2didA10 CYS 33 HB2 -0.11 -0.07 0.17 -0.04 2.97 2.91 2didA10 CYS 33 HB3 -0.17 0.13 -0.06 -0.04 2.97 2.82 2didA10 ALA 34 H -0.05 0.27 -0.25 -0.55 8.40 7.82 2didA10 ALA 34 HA 0.03 0.29 0.50 -0.75 4.34 4.40 2didA10 ALA 34 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.38 2didA10 ILE 35 H -0.05 0.42 -0.01 -0.55 8.25 8.06 2didA10 ILE 35 HA -0.05 0.08 0.56 -0.75 4.18 4.02 2didA10 ILE 35 HB -0.05 -0.07 0.20 -0.04 1.89 1.93 2didA10 ILE 35 HG12 -0.05 -0.13 -0.09 -0.04 1.49 1.18 2didA10 ILE 35 HG13 -0.07 0.30 0.20 -0.04 1.21 1.59 2didA10 ILE 35 HG23 -0.03 -0.04 0.01 -0.04 0.93 0.84 2didA10 ILE 35 HD13 -0.06 -0.05 -0.13 -0.04 0.88 0.60 2didA10 SER 36 H -0.04 0.47 -1.05 -0.55 8.46 7.29 2didA10 SER 36 HA -0.12 0.12 0.85 -0.75 4.49 4.59 2didA10 SER 36 HB2 -0.09 0.03 -0.37 -0.04 3.95 3.48 2didA10 SER 36 HB3 0.01 -0.10 -0.17 -0.04 3.93 3.64 2didA10 HIS 37 H -0.05 0.13 0.09 -0.55 8.41 8.03 2didA10 HIS 37 HA -0.04 0.09 0.36 -0.75 4.63 4.28 2didA10 HIS 37 HB2 -0.00 -0.06 0.13 -0.04 3.26 3.29 2didA10 HIS 37 HB3 -0.04 0.04 -0.02 -0.04 3.20 3.14 2didA10 HIS 37 HD2 0.00 -0.01 0.04 -0.04 6.97 6.96 2didA10 HIS 37 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.70 2didA10 THR 38 H 0.11 0.03 -0.14 -0.55 8.28 7.73 2didA10 THR 38 HA -0.08 0.04 0.31 -0.75 4.39 3.90 2didA10 THR 38 HB 0.26 -0.03 -0.02 -0.04 4.32 4.48 2didA10 THR 38 HG23 -0.12 0.00 -0.08 -0.04 1.22 0.98 2didA10 HIS 39 H 0.09 0.28 -0.53 -0.55 8.41 7.71 2didA10 HIS 39 HA -0.12 0.03 0.81 -0.75 4.63 4.61 2didA10 HIS 39 HB2 0.03 -0.05 -0.35 -0.04 3.26 2.85 2didA10 HIS 39 HB3 0.10 -0.06 -0.09 -0.04 3.20 3.11 2didA10 HIS 39 HD2 0.21 -0.07 -0.10 -0.04 6.97 6.96 2didA10 HIS 39 HE1 0.09 -0.01 -0.09 -0.04 7.75 7.69 2didA10 ARG 40 H -0.18 0.11 0.01 -0.55 8.46 7.85 2didA10 ARG 40 HA -0.03 0.47 1.01 -0.75 4.34 5.04 2didA10 ARG 40 HB2 -0.07 0.14 -0.02 -0.04 1.90 1.90 2didA10 ARG 40 HB3 -0.05 -0.20 0.18 -0.04 1.80 1.69 2didA10 ARG 40 HG2 -0.05 -0.10 -0.06 -0.04 1.67 1.42 2didA10 ARG 40 HG3 -0.04 0.01 -0.11 -0.04 1.67 1.49 2didA10 ARG 40 HD2 -0.07 0.18 0.02 -0.04 3.22 3.32 2didA10 ARG 40 HD3 -0.15 -0.06 -0.33 -0.04 3.22 2.64 2didA10 ALA 41 H -0.14 0.06 0.17 -0.55 8.40 7.94 2didA10 ALA 41 HA -0.01 0.12 0.49 -0.75 4.34 4.18 2didA10 ALA 41 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 2didA10 HIS 42 H -0.25 -0.03 -0.12 -0.55 8.41 7.46 2didA10 HIS 42 HA 0.02 -0.01 0.30 -0.75 4.63 4.19 2didA10 HIS 42 HB2 0.08 0.06 -0.15 -0.04 3.26 3.21 2didA10 HIS 42 HB3 0.05 -0.17 -0.05 -0.04 3.20 2.99 2didA10 HIS 42 HD2 0.01 0.00 -0.00 -0.04 6.97 6.94 2didA10 HIS 42 HE1 -0.18 0.09 0.07 -0.04 7.75 7.68 2didA10 THR 43 H 0.12 -0.02 0.14 -0.55 8.28 7.97 2didA10 THR 43 HA 0.06 0.27 0.62 -0.75 4.39 4.58 2didA10 THR 43 HB 0.07 -0.18 0.25 -0.04 4.32 4.43 2didA10 THR 43 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.18 2didA10 VAL 44 H 0.06 0.51 0.14 -0.55 8.24 8.41 2didA10 VAL 44 HA 0.04 0.13 0.63 -0.75 4.13 4.18 2didA10 VAL 44 HB 0.04 0.08 0.10 -0.04 2.12 2.29 2didA10 VAL 44 HG13 0.02 -0.04 -0.15 -0.04 0.97 0.77 2didA10 VAL 44 HG23 0.06 0.01 -0.16 -0.04 0.95 0.82 2didA10 VAL 45 H 0.14 0.61 0.39 -0.55 8.24 8.83 2didA10 VAL 45 HA 0.08 0.22 0.92 -0.75 4.13 4.60 2didA10 VAL 45 HB 0.11 0.05 0.05 -0.04 2.12 2.29 2didA10 VAL 45 HG13 0.11 -0.01 -0.30 -0.04 0.97 0.72 2didA10 VAL 45 HG23 0.35 0.01 -0.07 -0.04 0.95 1.20 2didA10 PRO 46 HA 0.05 0.04 0.47 -0.51 4.44 4.49 2didA10 PRO 46 HB2 0.02 -0.09 0.03 -0.04 2.28 2.21 2didA10 PRO 46 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 2didA10 PRO 46 HG2 0.03 -0.01 0.14 -0.04 2.03 2.15 2didA10 PRO 46 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 2didA10 PRO 46 HD2 0.05 0.12 0.25 -0.04 3.68 4.06 2didA10 PRO 46 HD3 0.04 0.19 0.18 -0.04 3.65 4.01 2didA10 LEU 47 H 0.04 0.56 0.27 -0.55 8.37 8.70 2didA10 LEU 47 HA 0.00 0.13 0.66 -0.75 4.35 4.39 2didA10 LEU 47 HB2 0.02 0.20 0.22 -0.04 1.64 2.04 2didA10 LEU 47 HB3 -0.01 -0.03 0.20 -0.04 1.64 1.75 2didA10 LEU 47 HG 0.11 -0.03 -0.26 -0.04 1.64 1.41 2didA10 LEU 47 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.75 2didA10 LEU 47 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.59 2didA10 SER 48 H 0.01 0.09 -0.65 -0.55 8.46 7.37 2didA10 SER 48 HA -0.00 0.22 0.92 -0.75 4.49 4.88 2didA10 SER 48 HB2 0.01 -0.08 0.06 -0.04 3.95 3.90 2didA10 SER 48 HB3 0.00 0.07 -0.04 -0.04 3.93 3.92 2didA10 GLY 49 H 0.01 0.02 0.06 -0.55 8.43 7.97 2didA10 GLY 49 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 2didA10 GLY 49 HA3 0.00 0.20 0.80 -0.51 4.01 4.50 2didA10 PRO 50 HA 0.00 0.11 0.43 -0.51 4.44 4.48 2didA10 PRO 50 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 2didA10 PRO 50 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2didA10 PRO 50 HG2 -0.00 -0.06 0.16 -0.04 2.03 2.09 2didA10 PRO 50 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 2didA10 PRO 50 HD2 0.00 0.17 0.25 -0.04 3.68 4.06 2didA10 PRO 50 HD3 0.00 0.13 0.18 -0.04 3.65 3.93 2didA10 SER 51 H -0.00 0.13 -0.03 -0.55 8.46 8.01 2didA10 SER 51 HA -0.00 -0.00 0.23 -0.75 4.49 3.96 2didA10 SER 51 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 2didA10 SER 51 HB3 -0.00 0.05 -0.13 -0.04 3.93 3.81 2didA10 SER 52 H -0.00 -0.01 -0.49 -0.55 8.46 7.41 2didA10 SER 52 HA 0.00 0.15 0.90 -0.75 4.49 4.79 2didA10 SER 52 HB2 0.00 0.08 -0.05 -0.04 3.95 3.94 2didA10 SER 52 HB3 0.00 -0.06 0.08 -0.04 3.93 3.91 2didA10 GLY 53 H -0.00 0.17 0.01 -0.55 8.43 8.06 2didA10 GLY 53 HA2 -0.00 0.18 0.45 -0.51 4.01 4.13 2didA10 GLY 53 HA3 -0.00 0.05 0.15 -0.51 4.01 3.70