============================================================================= 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 9 0.900 7.986 3.228 -5.135 -99.200 -91.000 PHE 22 1.000 2.921 4.508 4.366 -99.200 -91.000 TYR 33 0.840 4.373 16.345 3.536 -99.200 -91.000 PHE 41 1.000 1.967 15.317 -1.828 -99.200 -91.000 HIS 52 0.900 14.711 3.165 8.396 -99.200 -91.000 HIS 76 0.900 -4.960 12.584 6.560 -99.200 -91.000 HIS 78 0.900 -12.215 7.967 -0.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whaA5 GLY 1 HA2 0.00 -0.03 0.13 -0.51 4.01 3.61 1whaA5 GLY 1 HA3 0.00 -0.08 0.18 -0.51 4.01 3.61 1whaA5 SER 2 H 0.00 0.12 0.01 -0.55 8.46 8.05 1whaA5 SER 2 HA 0.00 0.08 0.71 -0.75 4.49 4.53 1whaA5 SER 2 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1whaA5 SER 2 HB3 0.01 0.21 0.11 -0.04 3.93 4.21 1whaA5 SER 3 H 0.00 0.27 0.16 -0.55 8.46 8.35 1whaA5 SER 3 HA 0.00 0.04 0.27 -0.75 4.49 4.06 1whaA5 SER 3 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 1whaA5 SER 3 HB3 0.00 -0.05 0.09 -0.04 3.93 3.94 1whaA5 GLY 4 H 0.00 0.01 -0.31 -0.55 8.43 7.60 1whaA5 GLY 4 HA2 0.00 0.17 0.95 -0.51 4.01 4.62 1whaA5 GLY 4 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 1whaA5 SER 5 H 0.00 0.20 0.13 -0.55 8.46 8.25 1whaA5 SER 5 HA 0.01 0.09 1.02 -0.75 4.49 4.85 1whaA5 SER 5 HB2 0.00 -0.01 0.15 -0.04 3.95 4.06 1whaA5 SER 5 HB3 0.01 0.05 0.06 -0.04 3.93 4.01 1whaA5 SER 6 H 0.01 0.09 0.14 -0.55 8.46 8.15 1whaA5 SER 6 HA 0.02 0.12 0.45 -0.75 4.49 4.33 1whaA5 SER 6 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 1whaA5 SER 6 HB3 0.02 -0.03 0.15 -0.04 3.93 4.02 1whaA5 GLY 7 H 0.03 0.48 0.29 -0.55 8.43 8.68 1whaA5 GLY 7 HA2 0.02 0.19 0.96 -0.51 4.01 4.67 1whaA5 GLY 7 HA3 0.01 0.04 0.36 -0.51 4.01 3.91 1whaA5 ARG 8 H 0.04 0.18 0.12 -0.55 8.46 8.24 1whaA5 ARG 8 HA 0.10 0.27 0.92 -0.75 4.34 4.87 1whaA5 ARG 8 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 1whaA5 ARG 8 HB3 0.00 0.03 0.09 -0.04 1.80 1.88 1whaA5 ARG 8 HG2 0.00 0.11 0.06 -0.04 1.67 1.80 1whaA5 ARG 8 HG3 0.02 -0.08 -0.04 -0.04 1.67 1.52 1whaA5 ARG 8 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1whaA5 ARG 8 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.13 1whaA5 HIS 9 H -0.07 0.38 0.33 -0.55 8.41 8.50 1whaA5 HIS 9 HA -0.02 0.13 0.62 -0.75 4.63 4.61 1whaA5 HIS 9 HB2 -0.03 -0.03 0.15 -0.04 3.26 3.31 1whaA5 HIS 9 HB3 -0.02 0.13 -0.15 -0.04 3.20 3.11 1whaA5 HIS 9 HD2 -0.02 0.11 -0.14 -0.04 6.97 6.88 1whaA5 HIS 9 HE1 -0.07 -0.02 -0.29 -0.04 7.75 7.33 1whaA5 VAL 10 H 0.07 0.21 0.21 -0.55 8.24 8.18 1whaA5 VAL 10 HA -0.12 0.36 1.13 -0.75 4.13 4.74 1whaA5 VAL 10 HB -0.02 0.01 0.01 -0.04 2.12 2.08 1whaA5 VAL 10 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 1whaA5 VAL 10 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 1whaA5 ALA 11 H -0.07 0.26 0.23 -0.55 8.40 8.28 1whaA5 ALA 11 HA -0.00 0.18 0.91 -0.75 4.34 4.68 1whaA5 ALA 11 HB3 -0.08 0.00 -0.08 -0.04 1.41 1.21 1whaA5 CYS 12 H 0.01 0.23 0.14 -0.55 8.50 8.33 1whaA5 CYS 12 HA 0.02 0.40 1.16 -0.75 4.58 5.40 1whaA5 CYS 12 HB2 0.01 0.03 0.06 -0.04 2.97 3.03 1whaA5 CYS 12 HB3 0.01 -0.05 -0.01 -0.04 2.97 2.87 1whaA5 LEU 13 H 0.04 0.33 0.26 -0.55 8.37 8.46 1whaA5 LEU 13 HA 0.03 0.17 0.77 -0.75 4.35 4.56 1whaA5 LEU 13 HB2 0.10 0.05 -0.09 -0.04 1.64 1.66 1whaA5 LEU 13 HB3 0.06 -0.11 0.09 -0.04 1.64 1.64 1whaA5 LEU 13 HG 0.05 -0.12 -0.80 -0.04 1.64 0.73 1whaA5 LEU 13 HD13 0.14 -0.01 -0.10 -0.04 0.93 0.92 1whaA5 LEU 13 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.74 1whaA5 ALA 14 H 0.03 0.08 0.13 -0.55 8.40 8.09 1whaA5 ALA 14 HA 0.02 0.33 0.81 -0.75 4.34 4.74 1whaA5 ALA 14 HB3 0.02 -0.00 0.11 -0.04 1.41 1.49 1whaA5 ARG 15 H 0.01 0.56 0.31 -0.55 8.46 8.78 1whaA5 ARG 15 HA -0.01 -0.11 0.38 -0.75 4.34 3.85 1whaA5 ARG 15 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 1whaA5 ARG 15 HB3 -0.00 0.05 0.23 -0.04 1.80 2.04 1whaA5 ARG 15 HG2 -0.02 -0.19 -0.42 -0.04 1.67 1.00 1whaA5 ARG 15 HG3 -0.03 0.02 0.01 -0.04 1.67 1.63 1whaA5 ARG 15 HD2 -0.02 0.11 -0.10 -0.04 3.22 3.17 1whaA5 ARG 15 HD3 -0.01 0.10 0.01 -0.04 3.22 3.27 1whaA5 SER 16 H -0.02 -0.05 0.34 -0.55 8.46 8.18 1whaA5 SER 16 HA -0.01 0.31 1.01 -0.75 4.49 5.05 1whaA5 SER 16 HB2 0.01 0.22 0.08 -0.04 3.95 4.21 1whaA5 SER 16 HB3 -0.01 -0.30 0.11 -0.04 3.93 3.69 1whaA5 GLU 17 H -0.01 0.24 0.17 -0.55 8.60 8.45 1whaA5 GLU 17 HA -0.02 0.17 0.36 -0.75 4.29 4.05 1whaA5 GLU 17 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 1whaA5 GLU 17 HB3 -0.01 0.06 0.13 -0.04 1.99 2.13 1whaA5 GLU 17 HG2 -0.00 -0.09 0.12 -0.04 2.34 2.32 1whaA5 GLU 17 HG3 -0.01 0.04 -0.14 -0.04 2.34 2.18 1whaA5 ARG 18 H -0.01 -0.04 -0.40 -0.55 8.46 7.45 1whaA5 ARG 18 HA -0.02 0.15 0.41 -0.75 4.34 4.12 1whaA5 ARG 18 HB2 -0.01 -0.16 -0.02 -0.04 1.90 1.67 1whaA5 ARG 18 HB3 -0.01 0.08 -0.03 -0.04 1.80 1.80 1whaA5 ARG 18 HG2 -0.00 0.07 -0.01 -0.04 1.67 1.69 1whaA5 ARG 18 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.57 1whaA5 ARG 18 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 1whaA5 ARG 18 HD3 0.00 0.04 -0.00 -0.04 3.22 3.22 1whaA5 GLY 19 H -0.05 0.24 -0.33 -0.55 8.43 7.75 1whaA5 GLY 19 HA2 -0.10 0.09 0.18 -0.51 4.01 3.67 1whaA5 GLY 19 HA3 -0.12 0.22 0.83 -0.51 4.01 4.43 1whaA5 LEU 20 H -0.06 0.18 0.25 -0.55 8.37 8.19 1whaA5 LEU 20 HA -0.01 0.04 0.35 -0.75 4.35 3.98 1whaA5 LEU 20 HB2 -0.29 0.32 -0.28 -0.04 1.64 1.35 1whaA5 LEU 20 HB3 0.04 -0.08 0.19 -0.04 1.64 1.76 1whaA5 LEU 20 HG -0.04 -0.06 -0.01 -0.04 1.64 1.49 1whaA5 LEU 20 HD13 -0.07 0.08 -0.07 -0.04 0.93 0.83 1whaA5 LEU 20 HD23 0.04 0.02 -0.26 -0.04 0.89 0.65 1whaA5 GLY 21 H -0.02 -0.01 -0.41 -0.55 8.43 7.44 1whaA5 GLY 21 HA2 0.04 -0.01 0.30 -0.51 4.01 3.83 1whaA5 GLY 21 HA3 0.10 -0.03 0.54 -0.51 4.01 4.10 1whaA5 PHE 22 H 0.21 0.60 -0.26 -0.55 8.34 8.34 1whaA5 PHE 22 HA 0.02 0.01 0.78 -0.75 4.62 4.67 1whaA5 PHE 22 HB2 0.01 0.16 0.18 -0.04 3.15 3.47 1whaA5 PHE 22 HB3 0.02 -0.18 0.09 -0.04 3.06 2.95 1whaA5 PHE 22 HD2 -0.01 0.12 -0.04 -0.04 7.28 7.31 1whaA5 PHE 22 HE2 -0.03 -0.03 -0.14 -0.04 7.38 7.14 1whaA5 PHE 22 HZ -0.04 -0.03 -0.13 -0.04 7.32 7.08 1whaA5 SER 23 H 0.11 0.52 0.25 -0.55 8.46 8.80 1whaA5 SER 23 HA -0.22 0.27 0.87 -0.75 4.49 4.65 1whaA5 SER 23 HB2 0.03 -0.08 0.06 -0.04 3.95 3.92 1whaA5 SER 23 HB3 0.02 0.05 0.08 -0.04 3.93 4.04 1whaA5 ILE 24 H -0.06 0.19 0.18 -0.55 8.25 8.01 1whaA5 ILE 24 HA 0.04 0.16 0.85 -0.75 4.18 4.47 1whaA5 ILE 24 HB -0.08 0.00 -0.04 -0.04 1.89 1.73 1whaA5 ILE 24 HG12 -0.23 0.03 0.02 -0.04 1.49 1.26 1whaA5 ILE 24 HG13 -0.30 -0.03 -0.07 -0.04 1.21 0.78 1whaA5 ILE 24 HG23 -0.04 0.03 -0.26 -0.04 0.93 0.62 1whaA5 ILE 24 HD13 -0.50 -0.00 -0.09 -0.04 0.88 0.24 1whaA5 ALA 25 H 0.00 0.38 0.20 -0.55 8.40 8.43 1whaA5 ALA 25 HA 0.28 0.11 0.82 -0.75 4.34 4.79 1whaA5 ALA 25 HB3 0.05 0.06 0.02 -0.04 1.41 1.50 1whaA5 GLY 26 H 0.20 0.26 0.18 -0.55 8.43 8.53 1whaA5 GLY 26 HA2 0.22 -0.11 0.48 -0.51 4.01 4.10 1whaA5 GLY 26 HA3 0.31 0.20 0.83 -0.51 4.01 4.83 1whaA5 GLY 27 H 0.32 -0.08 -0.43 -0.55 8.43 7.69 1whaA5 GLY 27 HA2 0.11 0.26 0.21 -0.51 4.01 4.09 1whaA5 GLY 27 HA3 0.34 -0.16 0.27 -0.51 4.01 3.96 1whaA5 LYS 28 H 0.08 0.12 0.28 -0.55 8.42 8.35 1whaA5 LYS 28 HA 0.05 0.20 0.51 -0.75 4.32 4.34 1whaA5 LYS 28 HB2 0.05 -0.23 0.22 -0.04 1.87 1.87 1whaA5 LYS 28 HB3 0.04 0.06 0.09 -0.04 1.79 1.93 1whaA5 LYS 28 HG2 0.03 0.16 -0.00 -0.04 1.46 1.61 1whaA5 LYS 28 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.36 1whaA5 LYS 28 HD2 0.04 -0.01 0.08 -0.04 1.69 1.75 1whaA5 LYS 28 HD3 0.02 0.16 0.04 -0.04 1.68 1.87 1whaA5 LYS 28 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 1whaA5 LYS 28 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1whaA5 GLY 29 H 0.03 0.24 0.19 -0.55 8.43 8.35 1whaA5 GLY 29 HA2 0.01 0.01 0.42 -0.51 4.01 3.94 1whaA5 GLY 29 HA3 0.01 0.08 0.75 -0.51 4.01 4.34 1whaA5 SER 30 H -0.02 0.21 -0.71 -0.55 8.46 7.39 1whaA5 SER 30 HA -0.09 0.10 0.52 -0.75 4.49 4.27 1whaA5 SER 30 HB2 -0.24 -0.12 0.15 -0.04 3.95 3.70 1whaA5 SER 30 HB3 -0.52 -0.04 0.01 -0.04 3.93 3.34 1whaA5 THR 31 H -0.04 0.04 0.13 -0.55 8.28 7.86 1whaA5 THR 31 HA 0.01 0.16 0.43 -0.75 4.39 4.24 1whaA5 THR 31 HB 0.03 -0.08 0.13 -0.04 4.32 4.37 1whaA5 THR 31 HG23 0.03 0.03 -0.26 -0.04 1.22 0.98 1whaA5 PRO 32 HA 0.10 0.20 0.45 -0.51 4.44 4.68 1whaA5 PRO 32 HB2 0.02 -0.04 0.01 -0.04 2.28 2.23 1whaA5 PRO 32 HB3 0.04 0.11 0.15 -0.04 2.02 2.28 1whaA5 PRO 32 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1whaA5 PRO 32 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 1whaA5 PRO 32 HD2 0.01 0.04 0.15 -0.04 3.68 3.84 1whaA5 PRO 32 HD3 0.02 0.24 0.21 -0.04 3.65 4.08 1whaA5 TYR 33 H 0.22 0.37 0.27 -0.55 8.29 8.60 1whaA5 TYR 33 HA -0.00 0.02 0.19 -0.75 4.56 4.01 1whaA5 TYR 33 HB2 0.12 -0.12 -0.13 -0.04 3.06 2.89 1whaA5 TYR 33 HB3 0.06 0.02 -0.17 -0.04 2.98 2.85 1whaA5 TYR 33 HD2 -0.18 -0.03 -0.15 -0.04 7.15 6.74 1whaA5 TYR 33 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 1whaA5 ARG 34 H 0.06 0.00 -0.95 -0.55 8.46 7.01 1whaA5 ARG 34 HA -0.16 0.14 0.83 -0.75 4.34 4.38 1whaA5 ARG 34 HB2 -0.14 -0.10 -0.07 -0.04 1.90 1.55 1whaA5 ARG 34 HB3 -0.16 0.07 -0.12 -0.04 1.80 1.56 1whaA5 ARG 34 HG2 -0.33 0.21 -0.27 -0.04 1.67 1.24 1whaA5 ARG 34 HG3 -0.83 -0.10 -0.36 -0.04 1.67 0.34 1whaA5 ARG 34 HD2 -1.14 -0.05 -0.11 -0.04 3.22 1.87 1whaA5 ARG 34 HD3 -0.28 0.02 -0.08 -0.04 3.22 2.84 1whaA5 ALA 35 H -0.08 0.15 0.06 -0.55 8.40 7.98 1whaA5 ALA 35 HA -0.01 -0.02 0.42 -0.75 4.34 3.97 1whaA5 ALA 35 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1whaA5 GLY 36 H 0.01 0.09 0.26 -0.55 8.43 8.24 1whaA5 GLY 36 HA2 0.02 -0.02 0.35 -0.51 4.01 3.84 1whaA5 GLY 36 HA3 0.01 0.09 0.57 -0.51 4.01 4.17 1whaA5 ASP 37 H 0.05 0.21 0.15 -0.55 8.40 8.26 1whaA5 ASP 37 HA 0.09 0.10 0.80 -0.75 4.63 4.86 1whaA5 ASP 37 HB2 0.06 0.10 -0.35 -0.04 2.71 2.47 1whaA5 ASP 37 HB3 0.14 -0.03 -0.02 -0.04 2.70 2.75 1whaA5 ALA 38 H 0.10 0.16 0.09 -0.55 8.40 8.20 1whaA5 ALA 38 HA 0.09 0.29 0.90 -0.75 4.34 4.86 1whaA5 ALA 38 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 1whaA5 GLY 39 H 0.23 -0.04 -0.20 -0.55 8.43 7.88 1whaA5 GLY 39 HA2 -0.05 0.48 0.82 -0.51 4.01 4.75 1whaA5 GLY 39 HA3 -0.11 -0.07 0.37 -0.51 4.01 3.69 1whaA5 ILE 40 H -0.54 0.20 0.15 -0.55 8.25 7.50 1whaA5 ILE 40 HA 0.01 0.32 0.91 -0.75 4.18 4.66 1whaA5 ILE 40 HB -0.17 0.08 0.11 -0.04 1.89 1.87 1whaA5 ILE 40 HG12 0.01 -0.13 -0.18 -0.04 1.49 1.16 1whaA5 ILE 40 HG13 -0.06 0.13 -0.60 -0.04 1.21 0.64 1whaA5 ILE 40 HG23 -0.08 -0.04 -0.14 -0.04 0.93 0.63 1whaA5 ILE 40 HD13 -0.09 -0.01 -0.16 -0.04 0.88 0.58 1whaA5 PHE 41 H 0.19 0.76 0.32 -0.55 8.34 9.05 1whaA5 PHE 41 HA -0.09 0.30 0.98 -0.75 4.62 5.06 1whaA5 PHE 41 HB2 -0.52 -0.03 -0.14 -0.04 3.15 2.41 1whaA5 PHE 41 HB3 -0.09 0.23 -0.23 -0.04 3.06 2.93 1whaA5 PHE 41 HD2 0.04 0.18 -0.11 -0.04 7.28 7.35 1whaA5 PHE 41 HE2 0.06 -0.01 -0.18 -0.04 7.38 7.22 1whaA5 PHE 41 HZ 0.05 -0.02 -0.09 -0.04 7.32 7.23 1whaA5 VAL 42 H 0.01 0.55 0.12 -0.55 8.24 8.37 1whaA5 VAL 42 HA 0.07 0.18 0.56 -0.75 4.13 4.19 1whaA5 VAL 42 HB 0.02 -0.20 0.06 -0.04 2.12 1.95 1whaA5 VAL 42 HG13 0.15 0.04 -0.18 -0.04 0.97 0.95 1whaA5 VAL 42 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.88 1whaA5 SER 43 H 0.00 0.23 0.13 -0.55 8.46 8.28 1whaA5 SER 43 HA 0.09 0.20 0.75 -0.75 4.49 4.78 1whaA5 SER 43 HB2 0.08 0.02 -0.03 -0.04 3.95 3.98 1whaA5 SER 43 HB3 0.07 -0.01 -0.13 -0.04 3.93 3.82 1whaA5 ARG 44 H 0.10 0.19 0.08 -0.55 8.46 8.27 1whaA5 ARG 44 HA 0.09 0.18 0.65 -0.75 4.34 4.50 1whaA5 ARG 44 HB2 0.08 0.11 -0.22 -0.04 1.90 1.82 1whaA5 ARG 44 HB3 0.07 -0.07 -0.02 -0.04 1.80 1.73 1whaA5 ARG 44 HG2 0.06 -0.01 0.08 -0.04 1.67 1.75 1whaA5 ARG 44 HG3 0.05 0.03 -0.03 -0.04 1.67 1.68 1whaA5 ARG 44 HD2 0.08 -0.09 -0.62 -0.04 3.22 2.54 1whaA5 ARG 44 HD3 0.05 0.02 -0.28 -0.04 3.22 2.97 1whaA5 ILE 45 H 0.09 0.28 0.09 -0.55 8.25 8.15 1whaA5 ILE 45 HA 0.20 0.08 0.85 -0.75 4.18 4.56 1whaA5 ILE 45 HB 0.10 0.03 -0.08 -0.04 1.89 1.90 1whaA5 ILE 45 HG12 0.11 0.03 -0.19 -0.04 1.49 1.39 1whaA5 ILE 45 HG13 0.10 -0.08 -0.61 -0.04 1.21 0.58 1whaA5 ILE 45 HG23 0.13 0.00 -0.40 -0.04 0.93 0.62 1whaA5 ILE 45 HD13 0.01 -0.02 -0.45 -0.04 0.88 0.38 1whaA5 ALA 46 H 0.15 0.11 -0.38 -0.55 8.40 7.73 1whaA5 ALA 46 HA 0.05 0.11 0.38 -0.75 4.34 4.13 1whaA5 ALA 46 HB3 0.08 -0.07 0.07 -0.04 1.41 1.44 1whaA5 GLU 47 H 0.00 0.21 0.29 -0.55 8.60 8.56 1whaA5 GLU 47 HA -0.19 0.04 0.47 -0.75 4.29 3.86 1whaA5 GLU 47 HB2 -0.10 0.09 0.16 -0.04 2.09 2.20 1whaA5 GLU 47 HB3 -0.08 -0.01 0.17 -0.04 1.99 2.03 1whaA5 GLU 47 HG2 -0.26 0.01 -0.16 -0.04 2.34 1.89 1whaA5 GLU 47 HG3 -0.57 0.01 0.03 -0.04 2.34 1.77 1whaA5 GLY 48 H -0.18 0.16 0.11 -0.55 8.43 7.98 1whaA5 GLY 48 HA2 0.08 0.06 0.39 -0.51 4.01 4.04 1whaA5 GLY 48 HA3 -0.00 0.16 0.63 -0.51 4.01 4.28 1whaA5 GLY 49 H 0.05 0.15 -1.03 -0.55 8.43 7.06 1whaA5 GLY 49 HA2 0.05 0.15 0.31 -0.51 4.01 4.00 1whaA5 GLY 49 HA3 0.06 -0.11 0.27 -0.51 4.01 3.72 1whaA5 ALA 50 H 0.06 0.06 0.10 -0.55 8.40 8.07 1whaA5 ALA 50 HA 0.04 0.24 0.65 -0.75 4.34 4.52 1whaA5 ALA 50 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1whaA5 ALA 51 H 0.10 0.03 0.06 -0.55 8.40 8.04 1whaA5 ALA 51 HA 0.05 0.09 0.28 -0.75 4.34 4.01 1whaA5 ALA 51 HB3 0.18 0.03 0.06 -0.04 1.41 1.63 1whaA5 HIS 52 H 0.16 0.24 -0.33 -0.55 8.41 7.93 1whaA5 HIS 52 HA 0.01 0.14 0.27 -0.75 4.63 4.30 1whaA5 HIS 52 HB2 0.03 0.01 -0.22 -0.04 3.26 3.04 1whaA5 HIS 52 HB3 0.02 -0.09 0.08 -0.04 3.20 3.18 1whaA5 HIS 52 HD2 0.02 0.03 -0.04 -0.04 6.97 6.93 1whaA5 HIS 52 HE1 0.01 0.04 -0.05 -0.04 7.75 7.71 1whaA5 ARG 53 H 0.14 0.10 -0.40 -0.55 8.46 7.75 1whaA5 ARG 53 HA -0.09 -0.03 0.29 -0.75 4.34 3.75 1whaA5 ARG 53 HB2 0.07 0.21 0.16 -0.04 1.90 2.29 1whaA5 ARG 53 HB3 0.03 -0.03 0.22 -0.04 1.80 1.98 1whaA5 ARG 53 HG2 -0.02 0.01 -0.27 -0.04 1.67 1.36 1whaA5 ARG 53 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 1whaA5 ARG 53 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 1whaA5 ARG 53 HD3 0.01 -0.05 0.00 -0.04 3.22 3.15 1whaA5 ALA 54 H -0.02 0.66 -0.30 -0.55 8.40 8.20 1whaA5 ALA 54 HA -0.03 -0.04 0.37 -0.75 4.34 3.88 1whaA5 ALA 54 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1whaA5 GLY 55 H -0.12 0.51 -0.27 -0.55 8.43 8.01 1whaA5 GLY 55 HA2 -0.15 0.04 0.36 -0.51 4.01 3.74 1whaA5 GLY 55 HA3 -0.10 0.09 0.63 -0.51 4.01 4.12 1whaA5 THR 56 H -0.06 0.41 -0.44 -0.55 8.28 7.64 1whaA5 THR 56 HA -0.10 0.03 0.27 -0.75 4.39 3.83 1whaA5 THR 56 HB -0.07 -0.04 -0.06 -0.04 4.32 4.11 1whaA5 THR 56 HG23 -0.06 0.02 0.05 -0.04 1.22 1.19 1whaA5 LEU 57 H -0.05 0.03 -0.44 -0.55 8.37 7.36 1whaA5 LEU 57 HA -0.05 -0.02 0.40 -0.75 4.35 3.92 1whaA5 LEU 57 HB2 -0.10 0.13 -0.05 -0.04 1.64 1.59 1whaA5 LEU 57 HB3 -0.25 -0.06 -0.13 -0.04 1.64 1.16 1whaA5 LEU 57 HG -0.09 -0.04 -0.08 -0.04 1.64 1.39 1whaA5 LEU 57 HD13 -0.18 -0.00 -0.05 -0.04 0.93 0.66 1whaA5 LEU 57 HD23 -0.41 -0.00 -0.12 -0.04 0.89 0.32 1whaA5 GLN 58 H -0.03 0.12 0.14 -0.55 8.47 8.16 1whaA5 GLN 58 HA 0.02 0.09 0.69 -0.75 4.36 4.41 1whaA5 GLN 58 HB2 0.02 0.00 -0.02 -0.04 2.15 2.11 1whaA5 GLN 58 HB3 -0.00 0.21 -0.24 -0.04 2.02 1.95 1whaA5 GLN 58 HG2 0.01 -0.09 0.10 -0.04 2.40 2.38 1whaA5 GLN 58 HG3 0.03 0.01 -0.17 -0.04 2.39 2.22 1whaA5 GLN 58 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1whaA5 GLN 58 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 1whaA5 VAL 59 H 0.05 0.13 -0.01 -0.55 8.24 7.86 1whaA5 VAL 59 HA 0.06 -0.02 0.21 -0.75 4.13 3.63 1whaA5 VAL 59 HB 0.09 -0.01 0.09 -0.04 2.12 2.25 1whaA5 VAL 59 HG13 0.19 0.06 -0.14 -0.04 0.97 1.03 1whaA5 VAL 59 HG23 0.09 -0.02 -0.19 -0.04 0.95 0.78 1whaA5 GLY 60 H 0.05 0.12 0.26 -0.55 8.43 8.32 1whaA5 GLY 60 HA2 0.22 -0.00 0.31 -0.51 4.01 4.03 1whaA5 GLY 60 HA3 0.13 0.20 0.83 -0.51 4.01 4.66 1whaA5 ASP 61 H 0.06 0.54 0.16 -0.55 8.40 8.61 1whaA5 ASP 61 HA 0.10 0.10 0.51 -0.75 4.63 4.58 1whaA5 ASP 61 HB2 -0.02 -0.11 0.11 -0.04 2.71 2.65 1whaA5 ASP 61 HB3 0.03 -0.04 0.05 -0.04 2.70 2.71 1whaA5 ARG 62 H 0.06 0.19 0.36 -0.55 8.46 8.53 1whaA5 ARG 62 HA -0.33 0.28 0.95 -0.75 4.34 4.48 1whaA5 ARG 62 HB2 -0.22 0.05 0.10 -0.04 1.90 1.79 1whaA5 ARG 62 HB3 -0.07 -0.06 0.19 -0.04 1.80 1.81 1whaA5 ARG 62 HG2 -0.33 0.05 -0.32 -0.04 1.67 1.03 1whaA5 ARG 62 HG3 -1.03 -0.08 0.03 -0.04 1.67 0.55 1whaA5 ARG 62 HD2 -0.08 -0.04 -0.04 -0.04 3.22 3.02 1whaA5 ARG 62 HD3 -0.17 0.02 -0.05 -0.04 3.22 2.98 1whaA5 VAL 63 H -0.27 0.78 0.36 -0.55 8.24 8.55 1whaA5 VAL 63 HA -0.11 0.17 0.76 -0.75 4.13 4.20 1whaA5 VAL 63 HB -0.10 0.03 0.09 -0.04 2.12 2.09 1whaA5 VAL 63 HG13 -0.04 -0.04 -0.24 -0.04 0.97 0.61 1whaA5 VAL 63 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 1whaA5 LEU 64 H -0.09 0.76 0.36 -0.55 8.37 8.85 1whaA5 LEU 64 HA -0.09 0.07 0.52 -0.75 4.35 4.10 1whaA5 LEU 64 HB2 -0.06 -0.02 0.15 -0.04 1.64 1.67 1whaA5 LEU 64 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.51 1whaA5 LEU 64 HG -0.07 0.12 -0.04 -0.04 1.64 1.60 1whaA5 LEU 64 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.75 1whaA5 LEU 64 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 1whaA5 SER 65 H -0.06 0.24 0.16 -0.55 8.46 8.26 1whaA5 SER 65 HA -0.04 0.12 0.85 -0.75 4.49 4.67 1whaA5 SER 65 HB2 -0.03 -0.06 -0.16 -0.04 3.95 3.66 1whaA5 SER 65 HB3 -0.02 0.03 -0.65 -0.04 3.93 3.25 1whaA5 ILE 66 H -0.02 0.66 0.15 -0.55 8.25 8.48 1whaA5 ILE 66 HA -0.01 0.12 1.04 -0.75 4.18 4.57 1whaA5 ILE 66 HB -0.00 0.03 0.18 -0.04 1.89 2.05 1whaA5 ILE 66 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 1whaA5 ILE 66 HG13 -0.02 -0.10 -0.26 -0.04 1.21 0.79 1whaA5 ILE 66 HG23 -0.00 0.04 -0.10 -0.04 0.93 0.83 1whaA5 ILE 66 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.75 1whaA5 ASN 67 H -0.01 0.23 -0.04 -0.55 8.53 8.16 1whaA5 ASN 67 HA -0.01 -0.02 0.31 -0.75 4.76 4.28 1whaA5 ASN 67 HB2 -0.00 0.04 -0.15 -0.04 2.88 2.72 1whaA5 ASN 67 HB3 -0.00 0.16 0.39 -0.04 2.79 3.29 1whaA5 ASN 67 HD21 -0.00 0.01 0.05 -0.04 7.03 7.04 1whaA5 ASN 67 HD22 -0.00 -0.01 0.19 -0.04 7.74 7.88 1whaA5 GLY 68 H -0.01 0.08 -0.27 -0.55 8.43 7.67 1whaA5 GLY 68 HA2 -0.01 0.00 0.18 -0.51 4.01 3.67 1whaA5 GLY 68 HA3 -0.01 0.17 0.43 -0.51 4.01 4.09 1whaA5 VAL 69 H -0.00 0.16 -1.14 -0.55 8.24 6.70 1whaA5 VAL 69 HA 0.01 0.13 0.67 -0.75 4.13 4.17 1whaA5 VAL 69 HB 0.02 0.11 0.09 -0.04 2.12 2.30 1whaA5 VAL 69 HG13 0.06 0.00 -0.15 -0.04 0.97 0.84 1whaA5 VAL 69 HG23 0.01 0.03 -0.08 -0.04 0.95 0.88 1whaA5 ASP 70 H -0.01 0.22 0.12 -0.55 8.40 8.19 1whaA5 ASP 70 HA -0.03 0.05 0.49 -0.75 4.63 4.38 1whaA5 ASP 70 HB2 -0.02 0.06 0.12 -0.04 2.71 2.82 1whaA5 ASP 70 HB3 -0.03 0.01 0.20 -0.04 2.70 2.85 1whaA5 VAL 71 H -0.05 0.52 0.50 -0.55 8.24 8.66 1whaA5 VAL 71 HA -0.12 0.12 0.89 -0.75 4.13 4.27 1whaA5 VAL 71 HB -0.08 -0.05 0.13 -0.04 2.12 2.08 1whaA5 VAL 71 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.75 1whaA5 VAL 71 HG23 -0.06 0.05 -0.24 -0.04 0.95 0.66 1whaA5 THR 72 H -0.07 0.08 0.06 -0.55 8.28 7.80 1whaA5 THR 72 HA -0.10 0.17 0.52 -0.75 4.39 4.22 1whaA5 THR 72 HB -0.05 0.02 -0.01 -0.04 4.32 4.24 1whaA5 THR 72 HG23 -0.05 0.03 0.12 -0.04 1.22 1.28 1whaA5 GLU 73 H -0.07 0.01 -0.32 -0.55 8.60 7.67 1whaA5 GLU 73 HA -0.04 0.44 0.87 -0.75 4.29 4.81 1whaA5 GLU 73 HB2 -0.04 -0.06 0.00 -0.04 2.09 1.95 1whaA5 GLU 73 HB3 -0.02 0.02 0.16 -0.04 1.99 2.10 1whaA5 GLU 73 HG2 -0.01 0.10 -0.18 -0.04 2.34 2.21 1whaA5 GLU 73 HG3 -0.03 -0.12 -0.33 -0.04 2.34 1.83 1whaA5 ALA 74 H -0.11 0.25 -0.36 -0.55 8.40 7.63 1whaA5 ALA 74 HA -0.22 0.07 0.51 -0.75 4.34 3.94 1whaA5 ALA 74 HB3 -0.32 0.04 0.11 -0.04 1.41 1.20 1whaA5 ARG 75 H -0.13 0.10 0.18 -0.55 8.46 8.05 1whaA5 ARG 75 HA 0.04 0.04 0.62 -0.75 4.34 4.29 1whaA5 ARG 75 HB2 0.14 -0.11 0.13 -0.04 1.90 2.01 1whaA5 ARG 75 HB3 0.08 0.06 0.14 -0.04 1.80 2.04 1whaA5 ARG 75 HG2 0.04 0.06 0.08 -0.04 1.67 1.81 1whaA5 ARG 75 HG3 0.01 0.02 0.13 -0.04 1.67 1.79 1whaA5 ARG 75 HD2 0.13 0.01 0.06 -0.04 3.22 3.37 1whaA5 ARG 75 HD3 0.08 -0.03 0.04 -0.04 3.22 3.27 1whaA5 HIS 76 H 0.15 0.27 0.23 -0.55 8.41 8.52 1whaA5 HIS 76 HA 0.02 0.10 0.33 -0.75 4.63 4.32 1whaA5 HIS 76 HB2 0.03 0.05 -0.09 -0.04 3.26 3.21 1whaA5 HIS 76 HB3 0.02 -0.05 0.11 -0.04 3.20 3.24 1whaA5 HIS 76 HD2 0.01 0.01 -0.14 -0.04 6.97 6.80 1whaA5 HIS 76 HE1 0.02 0.25 -0.13 -0.04 7.75 7.84 1whaA5 ASP 77 H 0.17 0.19 -0.05 -0.55 8.40 8.17 1whaA5 ASP 77 HA 0.05 0.08 0.35 -0.75 4.63 4.36 1whaA5 ASP 77 HB2 0.07 -0.03 0.04 -0.04 2.71 2.75 1whaA5 ASP 77 HB3 0.03 0.06 -0.02 -0.04 2.70 2.74 1whaA5 HIS 78 H 0.14 -0.02 -0.47 -0.55 8.41 7.51 1whaA5 HIS 78 HA -0.01 0.06 0.33 -0.75 4.63 4.26 1whaA5 HIS 78 HB2 0.00 -0.05 0.12 -0.04 3.26 3.30 1whaA5 HIS 78 HB3 -0.01 0.12 0.17 -0.04 3.20 3.44 1whaA5 HIS 78 HD2 -0.00 -0.01 0.04 -0.04 6.97 6.96 1whaA5 HIS 78 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.66 1whaA5 ALA 79 H 0.09 0.75 -0.10 -0.55 8.40 8.59 1whaA5 ALA 79 HA 0.09 0.03 0.35 -0.75 4.34 4.06 1whaA5 ALA 79 HB3 -0.06 0.02 0.01 -0.04 1.41 1.33 1whaA5 VAL 80 H -0.06 0.49 -0.25 -0.55 8.24 7.88 1whaA5 VAL 80 HA -0.09 -0.02 0.44 -0.75 4.13 3.70 1whaA5 VAL 80 HB -0.04 0.15 0.16 -0.04 2.12 2.35 1whaA5 VAL 80 HG13 -0.05 -0.05 -0.05 -0.04 0.97 0.77 1whaA5 VAL 80 HG23 -0.18 0.06 -0.02 -0.04 0.95 0.76 1whaA5 SER 81 H -0.02 0.65 -0.17 -0.55 8.46 8.37 1whaA5 SER 81 HA -0.04 -0.02 0.25 -0.75 4.49 3.92 1whaA5 SER 81 HB2 -0.08 0.03 0.14 -0.04 3.95 4.00 1whaA5 SER 81 HB3 -0.09 0.09 0.01 -0.04 3.93 3.89 1whaA5 LEU 82 H -0.02 0.27 -0.98 -0.55 8.37 7.10 1whaA5 LEU 82 HA -0.02 0.10 0.74 -0.75 4.35 4.41 1whaA5 LEU 82 HB2 -0.01 0.07 0.08 -0.04 1.64 1.74 1whaA5 LEU 82 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.66 1whaA5 LEU 82 HG 0.03 0.09 0.00 -0.04 1.64 1.72 1whaA5 LEU 82 HD13 0.04 0.01 0.06 -0.04 0.93 1.00 1whaA5 LEU 82 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1whaA5 LEU 83 H -0.04 0.24 0.13 -0.55 8.37 8.15 1whaA5 LEU 83 HA -0.04 0.06 0.52 -0.75 4.35 4.14 1whaA5 LEU 83 HB2 -0.10 -0.03 0.22 -0.04 1.64 1.69 1whaA5 LEU 83 HB3 -0.13 -0.02 -0.05 -0.04 1.64 1.40 1whaA5 LEU 83 HG -0.06 0.10 0.00 -0.04 1.64 1.65 1whaA5 LEU 83 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.60 1whaA5 LEU 83 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 1whaA5 THR 84 H -0.05 0.53 0.06 -0.55 8.28 8.27 1whaA5 THR 84 HA -0.04 0.08 0.50 -0.75 4.39 4.18 1whaA5 THR 84 HB -0.03 -0.01 0.09 -0.04 4.32 4.33 1whaA5 THR 84 HG23 -0.06 -0.03 -0.06 -0.04 1.22 1.03 1whaA5 ALA 85 H -0.03 0.03 -1.19 -0.55 8.40 6.66 1whaA5 ALA 85 HA -0.02 0.03 0.26 -0.75 4.34 3.85 1whaA5 ALA 85 HB3 -0.02 0.11 0.05 -0.04 1.41 1.51 1whaA5 ALA 86 H -0.02 0.11 0.07 -0.55 8.40 8.02 1whaA5 ALA 86 HA -0.01 0.18 0.64 -0.75 4.34 4.39 1whaA5 ALA 86 HB3 -0.01 -0.01 0.16 -0.04 1.41 1.51 1whaA5 SER 87 H -0.01 0.57 -0.36 -0.55 8.46 8.11 1whaA5 SER 87 HA -0.01 0.12 0.75 -0.75 4.49 4.60 1whaA5 SER 87 HB2 -0.01 -0.00 -0.13 -0.04 3.95 3.77 1whaA5 SER 87 HB3 -0.00 0.09 0.01 -0.04 3.93 3.99 1whaA5 PRO 88 HA -0.00 0.10 0.49 -0.51 4.44 4.52 1whaA5 PRO 88 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 1whaA5 PRO 88 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1whaA5 PRO 88 HG2 0.00 -0.01 0.14 -0.04 2.03 2.11 1whaA5 PRO 88 HG3 -0.00 0.05 0.10 -0.04 2.03 2.13 1whaA5 PRO 88 HD2 -0.00 0.13 0.27 -0.04 3.68 4.04 1whaA5 PRO 88 HD3 -0.00 0.16 0.16 -0.04 3.65 3.92 1whaA5 THR 89 H 0.00 0.13 0.00 -0.55 8.28 7.87 1whaA5 THR 89 HA 0.01 0.26 1.01 -0.75 4.39 4.92 1whaA5 THR 89 HB 0.01 0.01 -0.02 -0.04 4.32 4.27 1whaA5 THR 89 HG23 0.01 0.02 -0.12 -0.04 1.22 1.08 1whaA5 ILE 90 H 0.01 0.26 0.28 -0.55 8.25 8.26 1whaA5 ILE 90 HA 0.01 0.13 0.76 -0.75 4.18 4.32 1whaA5 ILE 90 HB 0.02 -0.07 0.02 -0.04 1.89 1.82 1whaA5 ILE 90 HG12 -0.00 0.06 -0.00 -0.04 1.49 1.50 1whaA5 ILE 90 HG13 0.00 -0.12 -0.84 -0.04 1.21 0.21 1whaA5 ILE 90 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 1whaA5 ILE 90 HD13 -0.01 0.01 0.10 -0.04 0.88 0.94 1whaA5 ALA 91 H 0.00 0.19 0.20 -0.55 8.40 8.25 1whaA5 ALA 91 HA 0.00 0.28 1.03 -0.75 4.34 4.90 1whaA5 ALA 91 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.38 1whaA5 LEU 92 H -0.03 0.21 0.33 -0.55 8.37 8.34 1whaA5 LEU 92 HA -0.02 0.14 0.99 -0.75 4.35 4.71 1whaA5 LEU 92 HB2 -0.06 -0.04 0.02 -0.04 1.64 1.51 1whaA5 LEU 92 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 1whaA5 LEU 92 HG 0.05 -0.07 -0.64 -0.04 1.64 0.94 1whaA5 LEU 92 HD13 0.16 0.02 -0.12 -0.04 0.93 0.96 1whaA5 LEU 92 HD23 0.11 0.03 -0.11 -0.04 0.89 0.88 1whaA5 LEU 93 H -0.07 0.26 0.21 -0.55 8.37 8.22 1whaA5 LEU 93 HA -0.15 0.36 1.14 -0.75 4.35 4.95 1whaA5 LEU 93 HB2 -0.06 0.00 0.00 -0.04 1.64 1.54 1whaA5 LEU 93 HB3 -0.07 -0.38 0.33 -0.04 1.64 1.48 1whaA5 LEU 93 HG -0.07 0.08 -0.02 -0.04 1.64 1.58 1whaA5 LEU 93 HD13 -0.06 0.07 0.06 -0.04 0.93 0.96 1whaA5 LEU 93 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.75 1whaA5 LEU 94 H -0.37 0.33 0.19 -0.55 8.37 7.98 1whaA5 LEU 94 HA -0.12 0.43 0.96 -0.75 4.35 4.87 1whaA5 LEU 94 HB2 -0.64 0.01 -0.03 -0.04 1.64 0.94 1whaA5 LEU 94 HB3 -0.04 0.00 0.01 -0.04 1.64 1.57 1whaA5 LEU 94 HG -0.28 -0.10 -0.22 -0.04 1.64 1.00 1whaA5 LEU 94 HD13 -0.10 0.01 -0.15 -0.04 0.93 0.65 1whaA5 LEU 94 HD23 -0.13 0.02 -0.32 -0.04 0.89 0.43 1whaA5 GLU 95 H -0.01 0.28 0.28 -0.55 8.60 8.61 1whaA5 GLU 95 HA 0.04 0.16 0.93 -0.75 4.29 4.67 1whaA5 GLU 95 HB2 -0.01 0.01 -0.08 -0.04 2.09 1.97 1whaA5 GLU 95 HB3 0.00 -0.01 0.13 -0.04 1.99 2.08 1whaA5 GLU 95 HG2 0.04 0.03 -0.48 -0.04 2.34 1.90 1whaA5 GLU 95 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.22 1whaA5 ARG 96 H 0.07 0.35 0.10 -0.55 8.46 8.43 1whaA5 ARG 96 HA 0.06 0.14 0.91 -0.75 4.34 4.70 1whaA5 ARG 96 HB2 0.03 0.03 0.05 -0.04 1.90 1.97 1whaA5 ARG 96 HB3 0.03 -0.00 0.25 -0.04 1.80 2.04 1whaA5 ARG 96 HG2 -0.01 0.00 -0.08 -0.04 1.67 1.53 1whaA5 ARG 96 HG3 0.01 0.09 -0.29 -0.04 1.67 1.45 1whaA5 ARG 96 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 1whaA5 ARG 96 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1whaA5 GLU 97 H 0.04 0.21 0.15 -0.55 8.60 8.45 1whaA5 GLU 97 HA 0.03 0.05 0.67 -0.75 4.29 4.28 1whaA5 GLU 97 HB2 0.04 0.03 0.10 -0.04 2.09 2.23 1whaA5 GLU 97 HB3 0.03 0.05 -0.12 -0.04 1.99 1.91 1whaA5 GLU 97 HG2 0.06 -0.04 -0.15 -0.04 2.34 2.16 1whaA5 GLU 97 HG3 0.06 0.04 -0.03 -0.04 2.34 2.38 1whaA5 ALA 98 H 0.02 0.12 -0.02 -0.55 8.40 7.96 1whaA5 ALA 98 HA 0.01 0.13 0.53 -0.75 4.34 4.26 1whaA5 ALA 98 HB3 0.01 0.05 -0.08 -0.04 1.41 1.35 1whaA5 GLY 99 H 0.01 0.32 0.03 -0.55 8.43 8.24 1whaA5 GLY 99 HA2 0.01 0.07 0.54 -0.51 4.01 4.11 1whaA5 GLY 99 HA3 0.01 0.03 0.22 -0.51 4.01 3.75 1whaA5 SER 100 H 0.00 0.23 0.04 -0.55 8.46 8.19 1whaA5 SER 100 HA 0.00 0.15 0.79 -0.75 4.49 4.68 1whaA5 SER 100 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.90 1whaA5 SER 100 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.87 1whaA5 GLY 101 H 0.00 0.20 -0.10 -0.55 8.43 7.98 1whaA5 GLY 101 HA2 0.00 0.05 0.39 -0.51 4.01 3.93 1whaA5 GLY 101 HA3 0.00 0.07 0.38 -0.51 4.01 3.95 1whaA5 PRO 102 HA -0.00 0.06 0.48 -0.51 4.44 4.47 1whaA5 PRO 102 HB2 -0.00 0.03 0.04 -0.04 2.28 2.31 1whaA5 PRO 102 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1whaA5 PRO 102 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1whaA5 PRO 102 HG3 0.00 0.05 0.05 -0.04 2.03 2.08 1whaA5 PRO 102 HD2 0.00 0.03 0.02 -0.04 3.68 3.69 1whaA5 PRO 102 HD3 0.00 0.14 0.07 -0.04 3.65 3.82 1whaA5 SER 103 H -0.00 0.29 0.31 -0.55 8.46 8.51 1whaA5 SER 103 HA -0.00 0.07 0.62 -0.75 4.49 4.43 1whaA5 SER 103 HB2 0.00 0.02 -0.06 -0.04 3.95 3.87 1whaA5 SER 103 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1whaA5 SER 104 H -0.00 0.13 0.14 -0.55 8.46 8.18 1whaA5 SER 104 HA -0.00 0.15 0.79 -0.75 4.49 4.67 1whaA5 SER 104 HB2 -0.00 0.00 0.09 -0.04 3.95 4.00 1whaA5 SER 104 HB3 -0.00 0.06 0.07 -0.04 3.93 4.02 1whaA5 GLY 105 H -0.00 0.07 0.07 -0.55 8.43 8.02 1whaA5 GLY 105 HA2 0.00 0.20 0.38 -0.51 4.01 4.08 1whaA5 GLY 105 HA3 0.00 0.04 0.20 -0.51 4.01 3.74