============================================================================= 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 9.451 2.509 -8.610 -99.200 -91.000 PHE 22 1.000 2.509 4.401 5.363 -99.200 -91.000 TYR 33 0.840 3.949 16.656 2.823 -99.200 -91.000 PHE 41 1.000 2.183 15.274 -1.788 -99.200 -91.000 HIS 52 0.900 14.583 2.408 7.703 -99.200 -91.000 HIS 76 0.900 -5.287 12.629 6.505 -99.200 -91.000 HIS 78 0.900 -13.254 8.340 -0.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whaA17 GLY 1 HA2 0.01 -0.02 0.12 -0.51 4.01 3.61 1whaA17 GLY 1 HA3 0.00 -0.10 0.21 -0.51 4.01 3.62 1whaA17 SER 2 H 0.00 0.09 0.06 -0.55 8.46 8.07 1whaA17 SER 2 HA 0.00 0.01 0.30 -0.75 4.49 4.05 1whaA17 SER 2 HB2 0.00 0.07 -0.27 -0.04 3.95 3.71 1whaA17 SER 2 HB3 0.00 -0.01 0.18 -0.04 3.93 4.07 1whaA17 SER 3 H 0.01 -0.07 -0.41 -0.55 8.46 7.44 1whaA17 SER 3 HA 0.01 0.07 0.43 -0.75 4.49 4.24 1whaA17 SER 3 HB2 0.01 -0.02 -0.08 -0.04 3.95 3.81 1whaA17 SER 3 HB3 0.01 0.07 -0.01 -0.04 3.93 3.95 1whaA17 GLY 4 H 0.00 0.05 0.24 -0.55 8.43 8.17 1whaA17 GLY 4 HA2 0.00 0.21 0.89 -0.51 4.01 4.60 1whaA17 GLY 4 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 1whaA17 SER 5 H -0.00 0.03 0.21 -0.55 8.46 8.15 1whaA17 SER 5 HA -0.00 0.12 0.86 -0.75 4.49 4.72 1whaA17 SER 5 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 1whaA17 SER 5 HB3 -0.01 0.01 0.17 -0.04 3.93 4.06 1whaA17 SER 6 H -0.00 0.06 0.16 -0.55 8.46 8.13 1whaA17 SER 6 HA 0.01 0.06 0.43 -0.75 4.49 4.23 1whaA17 SER 6 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 1whaA17 SER 6 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 1whaA17 GLY 7 H 0.01 0.40 0.16 -0.55 8.43 8.45 1whaA17 GLY 7 HA2 -0.09 0.15 0.85 -0.51 4.01 4.41 1whaA17 GLY 7 HA3 0.04 0.06 0.36 -0.51 4.01 3.96 1whaA17 ARG 8 H -0.20 0.19 0.11 -0.55 8.46 8.02 1whaA17 ARG 8 HA 0.04 0.23 1.12 -0.75 4.34 4.98 1whaA17 ARG 8 HB2 -0.05 0.04 -0.02 -0.04 1.90 1.83 1whaA17 ARG 8 HB3 -0.03 -0.10 0.09 -0.04 1.80 1.72 1whaA17 ARG 8 HG2 -0.08 -0.08 -0.01 -0.04 1.67 1.47 1whaA17 ARG 8 HG3 -0.11 0.03 0.03 -0.04 1.67 1.58 1whaA17 ARG 8 HD2 -0.05 0.00 -0.09 -0.04 3.22 3.05 1whaA17 ARG 8 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.04 1whaA17 HIS 9 H 0.14 0.45 0.32 -0.55 8.41 8.77 1whaA17 HIS 9 HA -0.02 0.14 0.72 -0.75 4.63 4.72 1whaA17 HIS 9 HB2 -0.03 0.03 -0.04 -0.04 3.26 3.19 1whaA17 HIS 9 HB3 -0.02 -0.01 0.16 -0.04 3.20 3.28 1whaA17 HIS 9 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.86 1whaA17 HIS 9 HE1 -0.01 0.07 -0.20 -0.04 7.75 7.57 1whaA17 VAL 10 H 0.08 0.18 0.20 -0.55 8.24 8.15 1whaA17 VAL 10 HA 0.01 0.27 0.99 -0.75 4.13 4.65 1whaA17 VAL 10 HB 0.00 -0.01 -0.05 -0.04 2.12 2.02 1whaA17 VAL 10 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1whaA17 VAL 10 HG23 -0.00 -0.02 -0.17 -0.04 0.95 0.72 1whaA17 ALA 11 H -0.02 0.21 0.30 -0.55 8.40 8.34 1whaA17 ALA 11 HA -0.03 0.19 0.96 -0.75 4.34 4.70 1whaA17 ALA 11 HB3 -0.08 0.02 -0.01 -0.04 1.41 1.30 1whaA17 CYS 12 H -0.02 0.20 0.18 -0.55 8.50 8.31 1whaA17 CYS 12 HA -0.00 0.38 1.04 -0.75 4.58 5.25 1whaA17 CYS 12 HB2 0.00 0.03 0.04 -0.04 2.97 3.00 1whaA17 CYS 12 HB3 -0.00 -0.04 0.01 -0.04 2.97 2.89 1whaA17 LEU 13 H 0.02 0.42 0.38 -0.55 8.37 8.64 1whaA17 LEU 13 HA 0.02 0.18 0.86 -0.75 4.35 4.66 1whaA17 LEU 13 HB2 0.09 0.03 -0.05 -0.04 1.64 1.67 1whaA17 LEU 13 HB3 0.08 -0.08 0.03 -0.04 1.64 1.63 1whaA17 LEU 13 HG -0.02 0.04 -0.47 -0.04 1.64 1.14 1whaA17 LEU 13 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.75 1whaA17 LEU 13 HD23 -0.02 0.03 -0.24 -0.04 0.89 0.61 1whaA17 ALA 14 H 0.04 0.10 0.14 -0.55 8.40 8.13 1whaA17 ALA 14 HA 0.02 0.47 1.16 -0.75 4.34 5.24 1whaA17 ALA 14 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1whaA17 ARG 15 H 0.03 0.49 0.19 -0.55 8.46 8.62 1whaA17 ARG 15 HA 0.02 -0.07 0.60 -0.75 4.34 4.13 1whaA17 ARG 15 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 1whaA17 ARG 15 HB3 0.02 0.25 0.16 -0.04 1.80 2.18 1whaA17 ARG 15 HG2 0.00 -0.10 -0.48 -0.04 1.67 1.05 1whaA17 ARG 15 HG3 -0.00 -0.16 -0.04 -0.04 1.67 1.42 1whaA17 ARG 15 HD2 -0.01 0.11 0.07 -0.04 3.22 3.35 1whaA17 ARG 15 HD3 0.00 0.22 0.05 -0.04 3.22 3.45 1whaA17 SER 16 H 0.01 0.10 0.17 -0.55 8.46 8.19 1whaA17 SER 16 HA 0.00 0.23 0.85 -0.75 4.49 4.82 1whaA17 SER 16 HB2 0.01 0.03 -0.04 -0.04 3.95 3.91 1whaA17 SER 16 HB3 0.01 -0.09 0.05 -0.04 3.93 3.85 1whaA17 GLU 17 H 0.00 0.23 0.12 -0.55 8.60 8.40 1whaA17 GLU 17 HA -0.01 0.12 0.34 -0.75 4.29 3.99 1whaA17 GLU 17 HB2 -0.00 0.05 0.06 -0.04 2.09 2.16 1whaA17 GLU 17 HB3 -0.00 0.04 0.11 -0.04 1.99 2.10 1whaA17 GLU 17 HG2 0.00 -0.04 0.09 -0.04 2.34 2.35 1whaA17 GLU 17 HG3 -0.00 0.04 -0.14 -0.04 2.34 2.19 1whaA17 ARG 18 H -0.00 -0.03 -0.54 -0.55 8.46 7.34 1whaA17 ARG 18 HA -0.00 0.10 0.45 -0.75 4.34 4.13 1whaA17 ARG 18 HB2 0.00 -0.01 -0.03 -0.04 1.90 1.82 1whaA17 ARG 18 HB3 0.00 0.04 0.02 -0.04 1.80 1.82 1whaA17 ARG 18 HG2 0.00 -0.09 -0.04 -0.04 1.67 1.50 1whaA17 ARG 18 HG3 0.00 0.02 -0.01 -0.04 1.67 1.64 1whaA17 ARG 18 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 1whaA17 ARG 18 HD3 -0.00 0.04 0.02 -0.04 3.22 3.24 1whaA17 GLY 19 H -0.00 0.34 -0.36 -0.55 8.43 7.86 1whaA17 GLY 19 HA2 -0.02 -0.03 0.30 -0.51 4.01 3.75 1whaA17 GLY 19 HA3 -0.01 0.21 0.83 -0.51 4.01 4.53 1whaA17 LEU 20 H -0.03 0.19 0.13 -0.55 8.37 8.12 1whaA17 LEU 20 HA 0.02 0.06 0.46 -0.75 4.35 4.13 1whaA17 LEU 20 HB2 -0.10 0.02 0.15 -0.04 1.64 1.66 1whaA17 LEU 20 HB3 0.01 -0.07 0.02 -0.04 1.64 1.55 1whaA17 LEU 20 HG -0.00 -0.09 0.16 -0.04 1.64 1.66 1whaA17 LEU 20 HD13 -0.06 0.05 -0.02 -0.04 0.93 0.85 1whaA17 LEU 20 HD23 0.09 0.01 -0.18 -0.04 0.89 0.78 1whaA17 GLY 21 H -0.06 0.16 -0.21 -0.55 8.43 7.77 1whaA17 GLY 21 HA2 0.02 0.13 0.28 -0.51 4.01 3.93 1whaA17 GLY 21 HA3 0.08 0.01 0.76 -0.51 4.01 4.35 1whaA17 PHE 22 H 0.26 0.10 0.04 -0.55 8.34 8.18 1whaA17 PHE 22 HA 0.02 0.04 0.35 -0.75 4.62 4.27 1whaA17 PHE 22 HB2 0.01 0.28 0.34 -0.04 3.15 3.75 1whaA17 PHE 22 HB3 0.01 -0.20 0.19 -0.04 3.06 3.02 1whaA17 PHE 22 HD2 -0.00 0.08 -0.05 -0.04 7.28 7.27 1whaA17 PHE 22 HE2 -0.02 0.01 -0.18 -0.04 7.38 7.14 1whaA17 PHE 22 HZ -0.02 0.02 -0.16 -0.04 7.32 7.12 1whaA17 SER 23 H 0.13 0.50 0.27 -0.55 8.46 8.81 1whaA17 SER 23 HA -0.28 0.22 0.89 -0.75 4.49 4.56 1whaA17 SER 23 HB2 -0.03 0.08 -0.06 -0.04 3.95 3.89 1whaA17 SER 23 HB3 0.03 -0.09 0.01 -0.04 3.93 3.84 1whaA17 ILE 24 H -0.04 0.23 0.20 -0.55 8.25 8.08 1whaA17 ILE 24 HA 0.05 0.17 0.99 -0.75 4.18 4.64 1whaA17 ILE 24 HB -0.05 0.05 -0.00 -0.04 1.89 1.85 1whaA17 ILE 24 HG12 -0.17 0.00 -0.01 -0.04 1.49 1.27 1whaA17 ILE 24 HG13 -0.21 -0.01 -0.08 -0.04 1.21 0.87 1whaA17 ILE 24 HG23 0.08 0.04 -0.31 -0.04 0.93 0.71 1whaA17 ILE 24 HD13 -0.37 0.01 -0.09 -0.04 0.88 0.38 1whaA17 ALA 25 H -0.00 0.60 0.35 -0.55 8.40 8.80 1whaA17 ALA 25 HA 0.28 0.13 0.86 -0.75 4.34 4.85 1whaA17 ALA 25 HB3 0.08 0.05 0.02 -0.04 1.41 1.52 1whaA17 GLY 26 H 0.24 0.25 0.27 -0.55 8.43 8.64 1whaA17 GLY 26 HA2 0.25 -0.15 0.63 -0.51 4.01 4.23 1whaA17 GLY 26 HA3 0.28 0.26 0.91 -0.51 4.01 4.95 1whaA17 GLY 27 H 0.25 -0.00 -0.46 -0.55 8.43 7.67 1whaA17 GLY 27 HA2 0.11 0.25 0.21 -0.51 4.01 4.07 1whaA17 GLY 27 HA3 0.31 -0.12 0.24 -0.51 4.01 3.93 1whaA17 LYS 28 H 0.10 0.15 0.29 -0.55 8.42 8.41 1whaA17 LYS 28 HA 0.07 0.16 0.58 -0.75 4.32 4.38 1whaA17 LYS 28 HB2 0.06 -0.18 0.26 -0.04 1.87 1.97 1whaA17 LYS 28 HB3 0.04 0.06 0.08 -0.04 1.79 1.94 1whaA17 LYS 28 HG2 0.05 0.14 0.08 -0.04 1.46 1.69 1whaA17 LYS 28 HG3 0.03 0.04 -0.05 -0.04 1.46 1.44 1whaA17 LYS 28 HD2 0.04 -0.05 0.04 -0.04 1.69 1.67 1whaA17 LYS 28 HD3 0.05 0.06 0.05 -0.04 1.68 1.80 1whaA17 LYS 28 HE2 0.03 -0.04 0.03 -0.04 2.99 2.97 1whaA17 LYS 28 HE3 0.02 0.15 0.01 -0.04 2.99 3.13 1whaA17 GLY 29 H 0.04 0.25 0.20 -0.55 8.43 8.37 1whaA17 GLY 29 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 1whaA17 GLY 29 HA3 0.02 0.15 0.90 -0.51 4.01 4.57 1whaA17 SER 30 H -0.01 0.31 -0.07 -0.55 8.46 8.14 1whaA17 SER 30 HA -0.12 0.22 0.88 -0.75 4.49 4.71 1whaA17 SER 30 HB2 -0.28 0.02 0.09 -0.04 3.95 3.73 1whaA17 SER 30 HB3 -0.23 0.04 0.06 -0.04 3.93 3.76 1whaA17 THR 31 H 0.03 0.20 0.12 -0.55 8.28 8.08 1whaA17 THR 31 HA 0.03 0.16 0.49 -0.75 4.39 4.31 1whaA17 THR 31 HB 0.06 -0.13 -0.06 -0.04 4.32 4.15 1whaA17 THR 31 HG23 0.03 0.01 -0.20 -0.04 1.22 1.02 1whaA17 PRO 32 HA 0.11 0.19 0.54 -0.51 4.44 4.78 1whaA17 PRO 32 HB2 0.03 0.07 0.14 -0.04 2.28 2.49 1whaA17 PRO 32 HB3 0.05 0.06 0.19 -0.04 2.02 2.28 1whaA17 PRO 32 HG2 0.01 0.03 0.06 -0.04 2.03 2.10 1whaA17 PRO 32 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1whaA17 PRO 32 HD2 0.02 0.13 0.15 -0.04 3.68 3.94 1whaA17 PRO 32 HD3 0.03 0.12 0.12 -0.04 3.65 3.88 1whaA17 TYR 33 H 0.24 0.36 0.37 -0.55 8.29 8.71 1whaA17 TYR 33 HA -0.02 0.03 0.21 -0.75 4.56 4.03 1whaA17 TYR 33 HB2 0.11 -0.11 -0.05 -0.04 3.06 2.97 1whaA17 TYR 33 HB3 0.05 0.01 -0.12 -0.04 2.98 2.88 1whaA17 TYR 33 HD2 -0.57 -0.02 -0.15 -0.04 7.15 6.36 1whaA17 TYR 33 HE2 -0.16 0.04 -0.05 -0.04 6.85 6.64 1whaA17 ARG 34 H 0.07 0.01 -0.91 -0.55 8.46 7.08 1whaA17 ARG 34 HA -0.20 0.16 0.85 -0.75 4.34 4.40 1whaA17 ARG 34 HB2 0.03 -0.11 -0.11 -0.04 1.90 1.68 1whaA17 ARG 34 HB3 -0.06 0.07 -0.17 -0.04 1.80 1.61 1whaA17 ARG 34 HG2 -0.60 -0.07 -0.56 -0.04 1.67 0.40 1whaA17 ARG 34 HG3 -0.60 -0.03 -0.16 -0.04 1.67 0.84 1whaA17 ARG 34 HD2 -0.28 0.03 0.09 -0.04 3.22 3.02 1whaA17 ARG 34 HD3 -0.43 0.03 -0.06 -0.04 3.22 2.72 1whaA17 ALA 35 H -0.08 0.17 0.08 -0.55 8.40 8.02 1whaA17 ALA 35 HA -0.01 0.02 0.50 -0.75 4.34 4.10 1whaA17 ALA 35 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1whaA17 GLY 36 H 0.01 0.15 0.32 -0.55 8.43 8.37 1whaA17 GLY 36 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 1whaA17 GLY 36 HA3 0.02 0.15 0.69 -0.51 4.01 4.35 1whaA17 ASP 37 H 0.05 0.34 0.14 -0.55 8.40 8.38 1whaA17 ASP 37 HA 0.08 0.13 0.74 -0.75 4.63 4.83 1whaA17 ASP 37 HB2 0.11 0.03 -0.23 -0.04 2.71 2.57 1whaA17 ASP 37 HB3 0.24 -0.17 -0.06 -0.04 2.70 2.67 1whaA17 ALA 38 H 0.08 0.18 0.12 -0.55 8.40 8.23 1whaA17 ALA 38 HA 0.10 0.23 0.93 -0.75 4.34 4.85 1whaA17 ALA 38 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 1whaA17 GLY 39 H 0.18 -0.06 -0.16 -0.55 8.43 7.84 1whaA17 GLY 39 HA2 -0.04 0.42 0.60 -0.51 4.01 4.48 1whaA17 GLY 39 HA3 -0.10 -0.07 0.37 -0.51 4.01 3.70 1whaA17 ILE 40 H -0.47 0.16 0.16 -0.55 8.25 7.55 1whaA17 ILE 40 HA 0.05 0.29 0.98 -0.75 4.18 4.75 1whaA17 ILE 40 HB -0.14 0.02 0.06 -0.04 1.89 1.79 1whaA17 ILE 40 HG12 0.02 -0.13 -0.12 -0.04 1.49 1.23 1whaA17 ILE 40 HG13 -0.03 0.18 -0.56 -0.04 1.21 0.77 1whaA17 ILE 40 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.65 1whaA17 ILE 40 HD13 -0.08 -0.03 -0.17 -0.04 0.88 0.56 1whaA17 PHE 41 H 0.20 0.49 0.25 -0.55 8.34 8.72 1whaA17 PHE 41 HA -0.10 0.32 1.05 -0.75 4.62 5.13 1whaA17 PHE 41 HB2 -0.92 -0.05 -0.16 -0.04 3.15 1.99 1whaA17 PHE 41 HB3 -0.15 0.22 -0.26 -0.04 3.06 2.83 1whaA17 PHE 41 HD2 0.03 0.18 -0.16 -0.04 7.28 7.29 1whaA17 PHE 41 HE2 0.10 0.00 -0.20 -0.04 7.38 7.24 1whaA17 PHE 41 HZ 0.08 -0.02 -0.12 -0.04 7.32 7.23 1whaA17 VAL 42 H 0.02 0.51 0.13 -0.55 8.24 8.35 1whaA17 VAL 42 HA 0.07 0.14 0.66 -0.75 4.13 4.24 1whaA17 VAL 42 HB 0.02 -0.13 0.03 -0.04 2.12 1.99 1whaA17 VAL 42 HG13 0.14 0.02 -0.19 -0.04 0.97 0.90 1whaA17 VAL 42 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.81 1whaA17 SER 43 H 0.04 0.24 0.09 -0.55 8.46 8.29 1whaA17 SER 43 HA 0.06 0.21 0.74 -0.75 4.49 4.75 1whaA17 SER 43 HB2 0.14 0.04 0.01 -0.04 3.95 4.09 1whaA17 SER 43 HB3 0.01 -0.01 -0.15 -0.04 3.93 3.74 1whaA17 ARG 44 H 0.11 0.18 0.09 -0.55 8.46 8.29 1whaA17 ARG 44 HA 0.08 0.21 0.68 -0.75 4.34 4.56 1whaA17 ARG 44 HB2 0.06 0.15 -0.14 -0.04 1.90 1.93 1whaA17 ARG 44 HB3 0.06 -0.12 0.01 -0.04 1.80 1.71 1whaA17 ARG 44 HG2 0.04 0.07 -0.08 -0.04 1.67 1.65 1whaA17 ARG 44 HG3 0.07 -0.05 -0.33 -0.04 1.67 1.32 1whaA17 ARG 44 HD2 0.04 0.04 -0.05 -0.04 3.22 3.20 1whaA17 ARG 44 HD3 0.06 -0.02 0.12 -0.04 3.22 3.33 1whaA17 ILE 45 H 0.09 0.31 0.07 -0.55 8.25 8.16 1whaA17 ILE 45 HA 0.22 0.02 0.84 -0.75 4.18 4.51 1whaA17 ILE 45 HB 0.09 0.05 -0.06 -0.04 1.89 1.93 1whaA17 ILE 45 HG12 0.05 0.05 -0.22 -0.04 1.49 1.33 1whaA17 ILE 45 HG13 0.09 -0.11 -0.66 -0.04 1.21 0.49 1whaA17 ILE 45 HG23 0.08 0.05 -0.38 -0.04 0.93 0.64 1whaA17 ILE 45 HD13 0.01 0.05 -0.39 -0.04 0.88 0.51 1whaA17 ALA 46 H 0.17 0.02 -0.13 -0.55 8.40 7.91 1whaA17 ALA 46 HA 0.05 0.13 0.35 -0.75 4.34 4.12 1whaA17 ALA 46 HB3 0.08 0.00 0.11 -0.04 1.41 1.56 1whaA17 GLU 47 H 0.00 0.16 0.21 -0.55 8.60 8.43 1whaA17 GLU 47 HA -0.16 0.05 0.51 -0.75 4.29 3.93 1whaA17 GLU 47 HB2 -0.08 0.07 0.12 -0.04 2.09 2.16 1whaA17 GLU 47 HB3 -0.07 0.02 0.08 -0.04 1.99 1.98 1whaA17 GLU 47 HG2 -0.24 0.04 -0.07 -0.04 2.34 2.03 1whaA17 GLU 47 HG3 -0.40 -0.00 0.08 -0.04 2.34 1.97 1whaA17 GLY 48 H -0.59 0.15 0.13 -0.55 8.43 7.56 1whaA17 GLY 48 HA2 0.01 0.05 0.34 -0.51 4.01 3.89 1whaA17 GLY 48 HA3 -0.06 0.06 0.36 -0.51 4.01 3.86 1whaA17 GLY 49 H 0.11 -0.09 -0.42 -0.55 8.43 7.48 1whaA17 GLY 49 HA2 0.04 0.24 0.71 -0.51 4.01 4.49 1whaA17 GLY 49 HA3 0.05 -0.01 0.25 -0.51 4.01 3.79 1whaA17 ALA 50 H 0.06 0.17 0.14 -0.55 8.40 8.23 1whaA17 ALA 50 HA 0.03 0.23 0.75 -0.75 4.34 4.60 1whaA17 ALA 50 HB3 0.05 0.05 0.16 -0.04 1.41 1.63 1whaA17 ALA 51 H 0.10 0.09 0.12 -0.55 8.40 8.16 1whaA17 ALA 51 HA -0.04 0.10 0.31 -0.75 4.34 3.95 1whaA17 ALA 51 HB3 0.11 -0.00 0.10 -0.04 1.41 1.57 1whaA17 HIS 52 H 0.14 0.27 -0.20 -0.55 8.41 8.07 1whaA17 HIS 52 HA -0.01 0.14 0.28 -0.75 4.63 4.29 1whaA17 HIS 52 HB2 0.02 0.10 -0.05 -0.04 3.26 3.28 1whaA17 HIS 52 HB3 0.01 -0.29 0.08 -0.04 3.20 2.96 1whaA17 HIS 52 HD2 0.00 0.04 -0.02 -0.04 6.97 6.95 1whaA17 HIS 52 HE1 -0.00 0.05 -0.03 -0.04 7.75 7.73 1whaA17 ARG 53 H 0.15 -0.03 -0.33 -0.55 8.46 7.70 1whaA17 ARG 53 HA -0.07 -0.01 0.30 -0.75 4.34 3.80 1whaA17 ARG 53 HB2 0.07 -0.02 0.14 -0.04 1.90 2.05 1whaA17 ARG 53 HB3 0.03 0.09 0.22 -0.04 1.80 2.10 1whaA17 ARG 53 HG2 -0.02 0.02 -0.28 -0.04 1.67 1.36 1whaA17 ARG 53 HG3 -0.00 -0.05 -0.02 -0.04 1.67 1.56 1whaA17 ARG 53 HD2 0.03 0.05 0.03 -0.04 3.22 3.28 1whaA17 ARG 53 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1whaA17 ALA 54 H -0.04 0.57 -0.28 -0.55 8.40 8.11 1whaA17 ALA 54 HA -0.05 -0.05 0.36 -0.75 4.34 3.85 1whaA17 ALA 54 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 1whaA17 GLY 55 H -0.15 0.60 -0.42 -0.55 8.43 7.91 1whaA17 GLY 55 HA2 -0.18 0.04 0.36 -0.51 4.01 3.72 1whaA17 GLY 55 HA3 -0.12 0.08 0.71 -0.51 4.01 4.17 1whaA17 THR 56 H -0.11 0.40 -0.08 -0.55 8.28 7.95 1whaA17 THR 56 HA -0.12 0.03 0.26 -0.75 4.39 3.80 1whaA17 THR 56 HB -0.13 -0.04 -0.06 -0.04 4.32 4.04 1whaA17 THR 56 HG23 -0.17 0.01 0.05 -0.04 1.22 1.08 1whaA17 LEU 57 H -0.11 0.01 -0.64 -0.55 8.37 7.09 1whaA17 LEU 57 HA -0.11 -0.07 0.34 -0.75 4.35 3.75 1whaA17 LEU 57 HB2 -0.13 0.22 0.01 -0.04 1.64 1.70 1whaA17 LEU 57 HB3 -0.16 -0.10 -0.17 -0.04 1.64 1.17 1whaA17 LEU 57 HG -0.20 -0.02 -0.10 -0.04 1.64 1.28 1whaA17 LEU 57 HD13 -0.32 0.03 -0.04 -0.04 0.93 0.56 1whaA17 LEU 57 HD23 -0.47 -0.02 -0.11 -0.04 0.89 0.26 1whaA17 GLN 58 H -0.05 0.10 0.12 -0.55 8.47 8.10 1whaA17 GLN 58 HA -0.00 0.07 0.69 -0.75 4.36 4.37 1whaA17 GLN 58 HB2 0.01 0.00 -0.01 -0.04 2.15 2.11 1whaA17 GLN 58 HB3 -0.02 0.20 -0.23 -0.04 2.02 1.92 1whaA17 GLN 58 HG2 -0.01 -0.02 0.12 -0.04 2.40 2.46 1whaA17 GLN 58 HG3 0.02 -0.03 -0.04 -0.04 2.39 2.31 1whaA17 GLN 58 HE21 0.01 -0.08 -0.00 -0.04 6.97 6.86 1whaA17 GLN 58 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 1whaA17 VAL 59 H 0.04 0.12 -0.02 -0.55 8.24 7.82 1whaA17 VAL 59 HA 0.05 -0.03 0.24 -0.75 4.13 3.62 1whaA17 VAL 59 HB 0.07 -0.01 0.05 -0.04 2.12 2.19 1whaA17 VAL 59 HG13 0.11 0.05 -0.16 -0.04 0.97 0.93 1whaA17 VAL 59 HG23 0.07 -0.01 -0.22 -0.04 0.95 0.75 1whaA17 GLY 60 H 0.05 0.23 0.27 -0.55 8.43 8.43 1whaA17 GLY 60 HA2 0.22 -0.02 0.36 -0.51 4.01 4.06 1whaA17 GLY 60 HA3 0.13 0.23 0.93 -0.51 4.01 4.78 1whaA17 ASP 61 H 0.07 0.56 0.05 -0.55 8.40 8.53 1whaA17 ASP 61 HA 0.11 0.10 0.52 -0.75 4.63 4.60 1whaA17 ASP 61 HB2 -0.00 -0.11 0.13 -0.04 2.71 2.69 1whaA17 ASP 61 HB3 0.00 -0.04 0.04 -0.04 2.70 2.66 1whaA17 ARG 62 H 0.04 0.23 0.35 -0.55 8.46 8.53 1whaA17 ARG 62 HA -0.41 0.27 0.93 -0.75 4.34 4.39 1whaA17 ARG 62 HB2 -0.47 0.04 0.07 -0.04 1.90 1.50 1whaA17 ARG 62 HB3 -0.10 -0.03 0.18 -0.04 1.80 1.80 1whaA17 ARG 62 HG2 -0.26 0.01 -0.38 -0.04 1.67 1.00 1whaA17 ARG 62 HG3 -0.71 -0.07 0.08 -0.04 1.67 0.92 1whaA17 ARG 62 HD2 -0.09 -0.02 -0.04 -0.04 3.22 3.03 1whaA17 ARG 62 HD3 -0.15 0.00 -0.07 -0.04 3.22 2.97 1whaA17 VAL 63 H -0.30 0.75 0.35 -0.55 8.24 8.49 1whaA17 VAL 63 HA -0.08 0.20 0.84 -0.75 4.13 4.34 1whaA17 VAL 63 HB -0.10 0.02 0.08 -0.04 2.12 2.08 1whaA17 VAL 63 HG13 -0.04 -0.03 -0.21 -0.04 0.97 0.66 1whaA17 VAL 63 HG23 -0.05 0.01 -0.20 -0.04 0.95 0.68 1whaA17 LEU 64 H -0.06 0.85 0.35 -0.55 8.37 8.97 1whaA17 LEU 64 HA -0.07 0.06 0.58 -0.75 4.35 4.17 1whaA17 LEU 64 HB2 -0.04 0.02 0.09 -0.04 1.64 1.67 1whaA17 LEU 64 HB3 -0.04 -0.05 0.04 -0.04 1.64 1.55 1whaA17 LEU 64 HG -0.05 0.10 -0.07 -0.04 1.64 1.57 1whaA17 LEU 64 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.74 1whaA17 LEU 64 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1whaA17 SER 65 H -0.04 0.26 0.16 -0.55 8.46 8.30 1whaA17 SER 65 HA -0.03 0.17 0.67 -0.75 4.49 4.55 1whaA17 SER 65 HB2 -0.01 -0.07 -0.31 -0.04 3.95 3.51 1whaA17 SER 65 HB3 -0.02 0.08 -0.36 -0.04 3.93 3.59 1whaA17 ILE 66 H -0.01 0.80 0.22 -0.55 8.25 8.71 1whaA17 ILE 66 HA 0.00 0.21 1.00 -0.75 4.18 4.64 1whaA17 ILE 66 HB 0.01 0.04 0.10 -0.04 1.89 2.00 1whaA17 ILE 66 HG12 0.02 0.03 -0.07 -0.04 1.49 1.43 1whaA17 ILE 66 HG13 -0.01 -0.15 -0.64 -0.04 1.21 0.36 1whaA17 ILE 66 HG23 0.03 0.02 -0.12 -0.04 0.93 0.81 1whaA17 ILE 66 HD13 0.00 0.02 -0.13 -0.04 0.88 0.72 1whaA17 ASN 67 H 0.01 0.38 0.12 -0.55 8.53 8.50 1whaA17 ASN 67 HA 0.01 -0.03 0.35 -0.75 4.76 4.33 1whaA17 ASN 67 HB2 0.01 0.00 -0.16 -0.04 2.88 2.69 1whaA17 ASN 67 HB3 0.01 0.17 0.23 -0.04 2.79 3.15 1whaA17 ASN 67 HD21 0.01 -0.29 0.15 -0.04 7.03 6.85 1whaA17 ASN 67 HD22 0.01 0.08 0.05 -0.04 7.74 7.84 1whaA17 GLY 68 H -0.00 -0.03 -0.31 -0.55 8.43 7.55 1whaA17 GLY 68 HA2 -0.00 -0.03 0.16 -0.51 4.01 3.63 1whaA17 GLY 68 HA3 -0.00 0.17 0.47 -0.51 4.01 4.14 1whaA17 VAL 69 H -0.00 -0.05 -0.41 -0.55 8.24 7.23 1whaA17 VAL 69 HA 0.00 0.17 0.86 -0.75 4.13 4.40 1whaA17 VAL 69 HB 0.01 0.13 0.06 -0.04 2.12 2.28 1whaA17 VAL 69 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 1whaA17 VAL 69 HG23 0.01 0.03 -0.34 -0.04 0.95 0.61 1whaA17 ASP 70 H -0.01 0.20 0.10 -0.55 8.40 8.14 1whaA17 ASP 70 HA -0.03 0.15 0.64 -0.75 4.63 4.64 1whaA17 ASP 70 HB2 -0.02 0.04 0.12 -0.04 2.71 2.81 1whaA17 ASP 70 HB3 -0.02 0.03 0.17 -0.04 2.70 2.83 1whaA17 VAL 71 H -0.04 0.49 0.28 -0.55 8.24 8.42 1whaA17 VAL 71 HA -0.07 0.15 0.84 -0.75 4.13 4.30 1whaA17 VAL 71 HB -0.04 -0.03 0.11 -0.04 2.12 2.11 1whaA17 VAL 71 HG13 -0.00 0.01 -0.30 -0.04 0.97 0.64 1whaA17 VAL 71 HG23 -0.05 0.03 -0.28 -0.04 0.95 0.61 1whaA17 THR 72 H -0.05 0.13 0.13 -0.55 8.28 7.94 1whaA17 THR 72 HA -0.08 0.14 0.46 -0.75 4.39 4.15 1whaA17 THR 72 HB -0.04 0.02 0.02 -0.04 4.32 4.28 1whaA17 THR 72 HG23 -0.05 0.04 0.16 -0.04 1.22 1.32 1whaA17 GLU 73 H -0.06 -0.03 -0.50 -0.55 8.60 7.46 1whaA17 GLU 73 HA -0.02 0.34 0.80 -0.75 4.29 4.65 1whaA17 GLU 73 HB2 -0.04 -0.04 -0.03 -0.04 2.09 1.94 1whaA17 GLU 73 HB3 -0.02 0.01 0.13 -0.04 1.99 2.06 1whaA17 GLU 73 HG2 -0.02 0.15 -0.32 -0.04 2.34 2.12 1whaA17 GLU 73 HG3 -0.03 -0.08 -0.23 -0.04 2.34 1.96 1whaA17 ALA 74 H -0.07 0.34 -0.28 -0.55 8.40 7.84 1whaA17 ALA 74 HA -0.19 0.08 0.59 -0.75 4.34 4.06 1whaA17 ALA 74 HB3 -0.12 0.02 0.12 -0.04 1.41 1.39 1whaA17 ARG 75 H -0.05 0.09 0.19 -0.55 8.46 8.14 1whaA17 ARG 75 HA 0.06 0.04 0.71 -0.75 4.34 4.40 1whaA17 ARG 75 HB2 0.15 -0.17 0.11 -0.04 1.90 1.95 1whaA17 ARG 75 HB3 0.09 0.19 0.26 -0.04 1.80 2.30 1whaA17 ARG 75 HG2 0.04 0.09 0.08 -0.04 1.67 1.84 1whaA17 ARG 75 HG3 0.03 -0.01 0.15 -0.04 1.67 1.79 1whaA17 ARG 75 HD2 0.07 0.06 0.04 -0.04 3.22 3.35 1whaA17 ARG 75 HD3 0.14 -0.04 0.05 -0.04 3.22 3.33 1whaA17 HIS 76 H 0.16 0.35 0.14 -0.55 8.41 8.52 1whaA17 HIS 76 HA 0.03 0.11 0.38 -0.75 4.63 4.40 1whaA17 HIS 76 HB2 0.03 -0.03 -0.28 -0.04 3.26 2.95 1whaA17 HIS 76 HB3 0.03 0.06 -0.05 -0.04 3.20 3.18 1whaA17 HIS 76 HD2 0.01 0.02 -0.19 -0.04 6.97 6.76 1whaA17 HIS 76 HE1 0.03 0.15 -0.01 -0.04 7.75 7.88 1whaA17 ASP 77 H 0.16 0.21 -0.05 -0.55 8.40 8.17 1whaA17 ASP 77 HA 0.07 0.10 0.37 -0.75 4.63 4.42 1whaA17 ASP 77 HB2 0.06 -0.00 0.04 -0.04 2.71 2.76 1whaA17 ASP 77 HB3 0.03 0.07 -0.00 -0.04 2.70 2.75 1whaA17 HIS 78 H 0.14 -0.05 -0.60 -0.55 8.41 7.36 1whaA17 HIS 78 HA 0.00 0.13 0.40 -0.75 4.63 4.41 1whaA17 HIS 78 HB2 0.01 -0.07 0.12 -0.04 3.26 3.28 1whaA17 HIS 78 HB3 -0.00 0.04 0.12 -0.04 3.20 3.32 1whaA17 HIS 78 HD2 -0.01 0.04 -0.19 -0.04 6.97 6.77 1whaA17 HIS 78 HE1 0.00 0.03 0.01 -0.04 7.75 7.74 1whaA17 ALA 79 H 0.09 0.69 -0.07 -0.55 8.40 8.57 1whaA17 ALA 79 HA 0.06 0.09 0.38 -0.75 4.34 4.11 1whaA17 ALA 79 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 1whaA17 VAL 80 H -0.04 0.57 -0.13 -0.55 8.24 8.09 1whaA17 VAL 80 HA -0.06 -0.02 0.37 -0.75 4.13 3.67 1whaA17 VAL 80 HB -0.01 0.08 0.07 -0.04 2.12 2.23 1whaA17 VAL 80 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.82 1whaA17 VAL 80 HG23 -0.11 -0.03 -0.01 -0.04 0.95 0.76 1whaA17 SER 81 H -0.01 0.37 -0.57 -0.55 8.46 7.71 1whaA17 SER 81 HA -0.02 -0.02 0.27 -0.75 4.49 3.95 1whaA17 SER 81 HB2 -0.07 0.13 0.17 -0.04 3.95 4.14 1whaA17 SER 81 HB3 -0.04 0.08 -0.01 -0.04 3.93 3.92 1whaA17 LEU 82 H -0.00 0.43 -0.82 -0.55 8.37 7.42 1whaA17 LEU 82 HA -0.00 0.12 0.73 -0.75 4.35 4.44 1whaA17 LEU 82 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 1whaA17 LEU 82 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1whaA17 LEU 82 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 1whaA17 LEU 82 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 1whaA17 LEU 82 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1whaA17 LEU 83 H -0.02 0.24 0.09 -0.55 8.37 8.14 1whaA17 LEU 83 HA 0.01 0.04 0.45 -0.75 4.35 4.10 1whaA17 LEU 83 HB2 -0.06 -0.00 0.26 -0.04 1.64 1.80 1whaA17 LEU 83 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.47 1whaA17 LEU 83 HG -0.00 0.02 -0.06 -0.04 1.64 1.55 1whaA17 LEU 83 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.64 1whaA17 LEU 83 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1whaA17 THR 84 H -0.03 0.43 0.02 -0.55 8.28 8.15 1whaA17 THR 84 HA -0.02 0.07 0.48 -0.75 4.39 4.16 1whaA17 THR 84 HB -0.03 -0.06 0.02 -0.04 4.32 4.21 1whaA17 THR 84 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 1whaA17 ALA 85 H -0.01 -0.01 -0.91 -0.55 8.40 6.93 1whaA17 ALA 85 HA -0.01 -0.04 0.28 -0.75 4.34 3.82 1whaA17 ALA 85 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 1whaA17 ALA 86 H -0.01 0.07 0.10 -0.55 8.40 8.02 1whaA17 ALA 86 HA -0.00 0.14 0.48 -0.75 4.34 4.20 1whaA17 ALA 86 HB3 -0.00 -0.02 0.19 -0.04 1.41 1.53 1whaA17 SER 87 H 0.00 0.79 0.04 -0.55 8.46 8.75 1whaA17 SER 87 HA 0.00 0.12 0.82 -0.75 4.49 4.68 1whaA17 SER 87 HB2 0.01 0.08 -0.08 -0.04 3.95 3.91 1whaA17 SER 87 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 1whaA17 PRO 88 HA 0.01 0.14 0.50 -0.51 4.44 4.58 1whaA17 PRO 88 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1whaA17 PRO 88 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1whaA17 PRO 88 HG2 0.01 -0.03 0.15 -0.04 2.03 2.12 1whaA17 PRO 88 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 1whaA17 PRO 88 HD2 0.00 0.12 0.27 -0.04 3.68 4.03 1whaA17 PRO 88 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 1whaA17 THR 89 H 0.01 0.11 0.01 -0.55 8.28 7.86 1whaA17 THR 89 HA 0.02 0.36 1.03 -0.75 4.39 5.04 1whaA17 THR 89 HB 0.01 -0.02 -0.00 -0.04 4.32 4.26 1whaA17 THR 89 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 1whaA17 ILE 90 H 0.02 0.37 0.32 -0.55 8.25 8.42 1whaA17 ILE 90 HA 0.02 0.18 0.91 -0.75 4.18 4.54 1whaA17 ILE 90 HB 0.07 -0.11 0.02 -0.04 1.89 1.82 1whaA17 ILE 90 HG12 0.03 0.16 -0.05 -0.04 1.49 1.58 1whaA17 ILE 90 HG13 0.03 -0.04 -0.67 -0.04 1.21 0.49 1whaA17 ILE 90 HG23 0.07 -0.03 -0.15 -0.04 0.93 0.78 1whaA17 ILE 90 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.86 1whaA17 ALA 91 H 0.02 0.18 0.19 -0.55 8.40 8.24 1whaA17 ALA 91 HA 0.00 0.42 1.03 -0.75 4.34 5.03 1whaA17 ALA 91 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 1whaA17 LEU 92 H -0.02 0.33 0.30 -0.55 8.37 8.43 1whaA17 LEU 92 HA -0.01 0.19 1.01 -0.75 4.35 4.79 1whaA17 LEU 92 HB2 -0.09 -0.01 0.10 -0.04 1.64 1.60 1whaA17 LEU 92 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.51 1whaA17 LEU 92 HG 0.02 -0.02 -0.58 -0.04 1.64 1.02 1whaA17 LEU 92 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.60 1whaA17 LEU 92 HD23 0.11 0.04 -0.09 -0.04 0.89 0.91 1whaA17 LEU 93 H -0.02 0.64 0.26 -0.55 8.37 8.70 1whaA17 LEU 93 HA -0.01 0.38 0.94 -0.75 4.35 4.90 1whaA17 LEU 93 HB2 -0.02 -0.03 0.00 -0.04 1.64 1.55 1whaA17 LEU 93 HB3 -0.03 -0.23 0.29 -0.04 1.64 1.63 1whaA17 LEU 93 HG -0.03 0.00 -0.19 -0.04 1.64 1.39 1whaA17 LEU 93 HD13 -0.02 0.08 -0.16 -0.04 0.93 0.78 1whaA17 LEU 93 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1whaA17 LEU 94 H -0.01 0.42 0.28 -0.55 8.37 8.52 1whaA17 LEU 94 HA -0.04 0.35 0.82 -0.75 4.35 4.73 1whaA17 LEU 94 HB2 0.00 0.00 0.02 -0.04 1.64 1.62 1whaA17 LEU 94 HB3 -0.02 0.01 0.00 -0.04 1.64 1.60 1whaA17 LEU 94 HG -0.07 -0.04 -0.21 -0.04 1.64 1.28 1whaA17 LEU 94 HD13 -0.10 0.02 -0.20 -0.04 0.93 0.61 1whaA17 LEU 94 HD23 -0.09 -0.01 -0.22 -0.04 0.89 0.52 1whaA17 GLU 95 H -0.01 0.44 0.33 -0.55 8.60 8.81 1whaA17 GLU 95 HA 0.02 0.13 0.95 -0.75 4.29 4.63 1whaA17 GLU 95 HB2 -0.03 0.00 -0.04 -0.04 2.09 1.98 1whaA17 GLU 95 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.99 1whaA17 GLU 95 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1whaA17 GLU 95 HG3 -0.02 0.01 -0.08 -0.04 2.34 2.21 1whaA17 ARG 96 H 0.05 0.36 -0.03 -0.55 8.46 8.28 1whaA17 ARG 96 HA 0.05 0.15 0.92 -0.75 4.34 4.70 1whaA17 ARG 96 HB2 0.06 0.01 0.04 -0.04 1.90 1.97 1whaA17 ARG 96 HB3 0.10 0.18 0.30 -0.04 1.80 2.33 1whaA17 ARG 96 HG2 0.04 -0.03 -0.34 -0.04 1.67 1.30 1whaA17 ARG 96 HG3 0.04 0.03 -0.05 -0.04 1.67 1.64 1whaA17 ARG 96 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.13 1whaA17 ARG 96 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 1whaA17 GLU 97 H 0.05 0.22 0.07 -0.55 8.60 8.40 1whaA17 GLU 97 HA 0.03 -0.05 0.40 -0.75 4.29 3.92 1whaA17 GLU 97 HB2 0.05 0.02 0.14 -0.04 2.09 2.26 1whaA17 GLU 97 HB3 0.04 0.12 -0.07 -0.04 1.99 2.04 1whaA17 GLU 97 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.29 1whaA17 GLU 97 HG3 0.07 -0.02 0.00 -0.04 2.34 2.35 1whaA17 ALA 98 H 0.02 0.06 0.14 -0.55 8.40 8.07 1whaA17 ALA 98 HA 0.02 0.05 0.49 -0.75 4.34 4.15 1whaA17 ALA 98 HB3 0.01 0.01 -0.08 -0.04 1.41 1.32 1whaA17 GLY 99 H 0.02 0.24 0.06 -0.55 8.43 8.20 1whaA17 GLY 99 HA2 0.01 -0.06 0.33 -0.51 4.01 3.78 1whaA17 GLY 99 HA3 0.01 0.20 0.72 -0.51 4.01 4.43 1whaA17 SER 100 H 0.01 0.20 0.11 -0.55 8.46 8.24 1whaA17 SER 100 HA 0.01 0.06 0.52 -0.75 4.49 4.33 1whaA17 SER 100 HB2 0.01 0.04 0.06 -0.04 3.95 4.03 1whaA17 SER 100 HB3 0.02 0.12 -0.27 -0.04 3.93 3.76 1whaA17 GLY 101 H 0.01 0.15 0.12 -0.55 8.43 8.16 1whaA17 GLY 101 HA2 0.00 0.20 0.95 -0.51 4.01 4.65 1whaA17 GLY 101 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1whaA17 PRO 102 HA 0.00 0.06 0.47 -0.51 4.44 4.45 1whaA17 PRO 102 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.22 1whaA17 PRO 102 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1whaA17 PRO 102 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 1whaA17 PRO 102 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1whaA17 PRO 102 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 1whaA17 PRO 102 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 1whaA17 SER 103 H -0.00 0.22 0.21 -0.55 8.46 8.34 1whaA17 SER 103 HA -0.00 0.12 0.79 -0.75 4.49 4.64 1whaA17 SER 103 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.89 1whaA17 SER 103 HB3 -0.01 0.07 -0.14 -0.04 3.93 3.81 1whaA17 SER 104 H -0.01 0.22 0.16 -0.55 8.46 8.29 1whaA17 SER 104 HA -0.01 0.19 0.93 -0.75 4.49 4.85 1whaA17 SER 104 HB2 -0.00 -0.00 0.03 -0.04 3.95 3.93 1whaA17 SER 104 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1whaA17 GLY 105 H -0.01 0.15 0.06 -0.55 8.43 8.08 1whaA17 GLY 105 HA2 -0.01 0.05 0.16 -0.51 4.01 3.70 1whaA17 GLY 105 HA3 -0.01 0.25 0.70 -0.51 4.01 4.45