============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 14 0.900 5.540 -2.093 11.671 -99.200 -91.000 TYR 32 0.840 -4.102 -4.761 6.256 -99.200 -91.000 PHE 38 1.000 -6.096 -7.671 -3.929 -99.200 -91.000 TRP 43 1.040 -0.617 -7.355 -3.069 -99.200 -91.000 TRP6 43 1.020 -0.714 -6.546 -5.283 -99.200 -91.000 TYR 64 0.840 -6.568 -5.526 1.754 -99.200 -91.000 PHE 65 1.000 -8.045 1.446 0.442 -99.200 -91.000 TYR 71 0.840 -12.384 9.818 -2.857 -99.200 -91.000 TYR 82 0.840 8.700 5.627 2.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whkA10 GLY 1 HA2 0.00 -0.02 0.21 -0.51 4.01 3.69 1whkA10 GLY 1 HA3 0.00 -0.05 0.18 -0.51 4.01 3.64 1whkA10 SER 2 H 0.00 0.17 0.02 -0.55 8.46 8.12 1whkA10 SER 2 HA 0.00 0.06 0.58 -0.75 4.49 4.38 1whkA10 SER 2 HB2 0.00 0.12 0.04 -0.04 3.95 4.08 1whkA10 SER 2 HB3 0.00 0.14 -0.12 -0.04 3.93 3.91 1whkA10 SER 3 H 0.00 0.24 0.12 -0.55 8.46 8.28 1whkA10 SER 3 HA 0.00 0.16 0.92 -0.75 4.49 4.81 1whkA10 SER 3 HB2 0.01 0.01 -0.08 -0.04 3.95 3.85 1whkA10 SER 3 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 1whkA10 GLY 4 H -0.00 0.20 0.01 -0.55 8.43 8.09 1whkA10 GLY 4 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 1whkA10 GLY 4 HA3 -0.00 0.19 0.82 -0.51 4.01 4.51 1whkA10 SER 5 H -0.00 0.33 -0.30 -0.55 8.46 7.95 1whkA10 SER 5 HA -0.00 0.19 0.91 -0.75 4.49 4.83 1whkA10 SER 5 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.89 1whkA10 SER 5 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.88 1whkA10 SER 6 H -0.00 0.17 0.04 -0.55 8.46 8.11 1whkA10 SER 6 HA -0.00 0.27 0.84 -0.75 4.49 4.84 1whkA10 SER 6 HB2 -0.00 0.05 0.16 -0.04 3.95 4.11 1whkA10 SER 6 HB3 -0.00 0.02 -0.12 -0.04 3.93 3.79 1whkA10 GLY 7 H -0.01 -0.01 -0.26 -0.55 8.43 7.60 1whkA10 GLY 7 HA2 -0.01 0.25 0.74 -0.51 4.01 4.48 1whkA10 GLY 7 HA3 -0.01 -0.07 0.29 -0.51 4.01 3.72 1whkA10 GLU 8 H -0.01 0.15 -0.08 -0.55 8.60 8.12 1whkA10 GLU 8 HA -0.01 0.07 0.53 -0.75 4.29 4.13 1whkA10 GLU 8 HB2 -0.01 0.16 -0.20 -0.04 2.09 2.00 1whkA10 GLU 8 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 1whkA10 GLU 8 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.15 1whkA10 GLU 8 HG3 -0.01 0.03 0.00 -0.04 2.34 2.33 1whkA10 GLY 9 H -0.02 0.10 0.06 -0.55 8.43 8.02 1whkA10 GLY 9 HA2 -0.04 0.08 0.31 -0.51 4.01 3.86 1whkA10 GLY 9 HA3 -0.03 0.20 0.80 -0.51 4.01 4.48 1whkA10 THR 10 H -0.02 -0.03 0.05 -0.55 8.28 7.74 1whkA10 THR 10 HA -0.02 0.10 0.37 -0.75 4.39 4.08 1whkA10 THR 10 HB -0.01 0.05 -0.15 -0.04 4.32 4.18 1whkA10 THR 10 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1whkA10 VAL 11 H -0.02 0.11 0.07 -0.55 8.24 7.84 1whkA10 VAL 11 HA -0.03 0.14 0.45 -0.75 4.13 3.95 1whkA10 VAL 11 HB -0.03 -0.03 0.22 -0.04 2.12 2.24 1whkA10 VAL 11 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.75 1whkA10 VAL 11 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.90 1whkA10 LYS 12 H 0.01 0.48 0.18 -0.55 8.42 8.53 1whkA10 LYS 12 HA 0.05 0.14 0.76 -0.75 4.32 4.51 1whkA10 LYS 12 HB2 0.02 -0.09 -0.31 -0.04 1.87 1.44 1whkA10 LYS 12 HB3 0.04 0.15 -0.09 -0.04 1.79 1.85 1whkA10 LYS 12 HG2 0.05 0.04 -0.01 -0.04 1.46 1.50 1whkA10 LYS 12 HG3 0.05 -0.14 0.12 -0.04 1.46 1.44 1whkA10 LYS 12 HD2 0.01 0.06 -0.04 -0.04 1.69 1.68 1whkA10 LYS 12 HD3 0.01 -0.04 -0.12 -0.04 1.68 1.50 1whkA10 LYS 12 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1whkA10 LYS 12 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1whkA10 LEU 13 H 0.09 0.05 0.06 -0.55 8.37 8.03 1whkA10 LEU 13 HA 0.16 0.16 0.41 -0.75 4.35 4.33 1whkA10 LEU 13 HB2 0.08 0.01 0.00 -0.04 1.64 1.69 1whkA10 LEU 13 HB3 0.06 -0.19 0.04 -0.04 1.64 1.51 1whkA10 LEU 13 HG 0.20 0.04 -0.14 -0.04 1.64 1.70 1whkA10 LEU 13 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 1whkA10 LEU 13 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.63 1whkA10 HIS 14 H 0.11 0.02 -0.03 -0.55 8.41 7.97 1whkA10 HIS 14 HA 0.01 0.08 0.38 -0.75 4.63 4.35 1whkA10 HIS 14 HB2 0.03 0.10 -0.42 -0.04 3.26 2.93 1whkA10 HIS 14 HB3 0.02 0.06 0.02 -0.04 3.20 3.25 1whkA10 HIS 14 HD2 0.00 0.02 0.07 -0.04 6.97 7.01 1whkA10 HIS 14 HE1 0.00 -0.02 0.02 -0.04 7.75 7.70 1whkA10 GLU 15 H 0.01 -0.06 -0.05 -0.55 8.60 7.96 1whkA10 GLU 15 HA -0.02 -0.14 0.16 -0.75 4.29 3.54 1whkA10 GLU 15 HB2 -0.13 0.25 0.13 -0.04 2.09 2.30 1whkA10 GLU 15 HB3 -0.07 0.12 -0.10 -0.04 1.99 1.91 1whkA10 GLU 15 HG2 -0.09 -0.17 -0.22 -0.04 2.34 1.82 1whkA10 GLU 15 HG3 -0.18 -0.09 -0.41 -0.04 2.34 1.62 1whkA10 GLY 16 H -0.02 0.05 0.14 -0.55 8.43 8.06 1whkA10 GLY 16 HA2 -0.01 0.06 0.36 -0.51 4.01 3.92 1whkA10 GLY 16 HA3 0.01 0.26 0.95 -0.51 4.01 4.72 1whkA10 SER 17 H -0.06 0.05 0.29 -0.55 8.46 8.20 1whkA10 SER 17 HA -0.05 0.19 0.64 -0.75 4.49 4.51 1whkA10 SER 17 HB2 -0.09 -0.17 -0.25 -0.04 3.95 3.40 1whkA10 SER 17 HB3 -0.54 0.11 -0.09 -0.04 3.93 3.37 1whkA10 GLN 18 H -0.18 0.19 0.17 -0.55 8.47 8.10 1whkA10 GLN 18 HA -0.13 0.24 0.93 -0.75 4.36 4.65 1whkA10 GLN 18 HB2 -0.03 0.01 0.13 -0.04 2.15 2.21 1whkA10 GLN 18 HB3 -0.04 -0.01 -0.00 -0.04 2.02 1.93 1whkA10 GLN 18 HG2 -0.04 -0.07 -0.09 -0.04 2.40 2.16 1whkA10 GLN 18 HG3 -0.01 0.03 -0.02 -0.04 2.39 2.35 1whkA10 GLN 18 HE21 -0.02 0.00 -0.15 -0.04 6.97 6.76 1whkA10 GLN 18 HE22 -0.01 -0.00 -0.08 -0.04 7.69 7.55 1whkA10 VAL 19 H -0.12 0.64 0.38 -0.55 8.24 8.60 1whkA10 VAL 19 HA -0.09 0.25 0.88 -0.75 4.13 4.41 1whkA10 VAL 19 HB -0.05 0.08 -0.12 -0.04 2.12 1.99 1whkA10 VAL 19 HG13 -0.36 0.03 -0.30 -0.04 0.97 0.30 1whkA10 VAL 19 HG23 -0.08 -0.01 -0.11 -0.04 0.95 0.70 1whkA10 LEU 20 H 0.02 0.53 0.24 -0.55 8.37 8.61 1whkA10 LEU 20 HA -0.01 0.11 0.72 -0.75 4.35 4.42 1whkA10 LEU 20 HB2 0.02 -0.00 -0.01 -0.04 1.64 1.61 1whkA10 LEU 20 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 1whkA10 LEU 20 HG 0.00 0.09 -0.04 -0.04 1.64 1.65 1whkA10 LEU 20 HD13 -0.00 -0.00 -0.29 -0.04 0.93 0.59 1whkA10 LEU 20 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1whkA10 LEU 21 H -0.00 0.12 0.08 -0.55 8.37 8.01 1whkA10 LEU 21 HA 0.01 0.32 0.93 -0.75 4.35 4.85 1whkA10 LEU 21 HB2 -0.00 -0.29 0.21 -0.04 1.64 1.52 1whkA10 LEU 21 HB3 0.01 -0.00 0.14 -0.04 1.64 1.75 1whkA10 LEU 21 HG -0.01 0.25 0.02 -0.04 1.64 1.86 1whkA10 LEU 21 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1whkA10 LEU 21 HD23 0.00 0.02 -0.16 -0.04 0.89 0.71 1whkA10 THR 22 H 0.01 0.44 0.22 -0.55 8.28 8.40 1whkA10 THR 22 HA 0.01 0.18 0.75 -0.75 4.39 4.57 1whkA10 THR 22 HB 0.00 0.02 0.21 -0.04 4.32 4.51 1whkA10 THR 22 HG23 0.01 0.02 -0.12 -0.04 1.22 1.08 1whkA10 SER 23 H 0.01 -0.21 -0.47 -0.55 8.46 7.24 1whkA10 SER 23 HA 0.01 0.25 0.76 -0.75 4.49 4.75 1whkA10 SER 23 HB2 0.02 -0.11 0.03 -0.04 3.95 3.85 1whkA10 SER 23 HB3 0.01 0.06 0.01 -0.04 3.93 3.97 1whkA10 SER 24 H 0.00 -0.09 0.09 -0.55 8.46 7.92 1whkA10 SER 24 HA -0.00 0.27 0.75 -0.75 4.49 4.75 1whkA10 SER 24 HB2 -0.00 -0.11 0.10 -0.04 3.95 3.91 1whkA10 SER 24 HB3 -0.01 0.06 -0.04 -0.04 3.93 3.89 1whkA10 ASN 25 H -0.00 -0.14 -0.04 -0.55 8.53 7.79 1whkA10 ASN 25 HA -0.00 0.14 0.34 -0.75 4.76 4.49 1whkA10 ASN 25 HB2 -0.00 -0.00 -0.42 -0.04 2.88 2.41 1whkA10 ASN 25 HB3 -0.00 0.12 0.29 -0.04 2.79 3.16 1whkA10 ASN 25 HD21 -0.00 -0.01 0.12 -0.04 7.03 7.09 1whkA10 ASN 25 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 1whkA10 GLU 26 H -0.01 -0.03 0.00 -0.55 8.60 8.02 1whkA10 GLU 26 HA -0.01 0.17 0.89 -0.75 4.29 4.58 1whkA10 GLU 26 HB2 -0.02 -0.10 -0.08 -0.04 2.09 1.85 1whkA10 GLU 26 HB3 -0.03 0.08 -0.05 -0.04 1.99 1.95 1whkA10 GLU 26 HG2 -0.02 0.22 -0.24 -0.04 2.34 2.26 1whkA10 GLU 26 HG3 -0.03 0.01 -0.10 -0.04 2.34 2.18 1whkA10 MET 27 H -0.01 0.15 0.11 -0.55 8.47 8.17 1whkA10 MET 27 HA -0.02 0.10 0.49 -0.75 4.52 4.34 1whkA10 MET 27 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.20 1whkA10 MET 27 HB3 -0.02 0.03 -0.07 -0.04 2.03 1.93 1whkA10 MET 27 HG2 -0.00 -0.03 -0.17 -0.04 2.63 2.39 1whkA10 MET 27 HG3 0.00 0.02 -0.03 -0.04 2.56 2.50 1whkA10 MET 27 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 1whkA10 ALA 28 H -0.05 0.46 0.33 -0.55 8.40 8.60 1whkA10 ALA 28 HA -0.04 0.14 0.58 -0.75 4.34 4.26 1whkA10 ALA 28 HB3 -0.07 -0.00 -0.16 -0.04 1.41 1.14 1whkA10 THR 29 H -0.06 0.35 0.18 -0.55 8.28 8.20 1whkA10 THR 29 HA -0.07 0.25 0.94 -0.75 4.39 4.76 1whkA10 THR 29 HB -0.03 0.05 0.11 -0.04 4.32 4.40 1whkA10 THR 29 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.12 1whkA10 VAL 30 H -0.07 0.61 0.36 -0.55 8.24 8.58 1whkA10 VAL 30 HA -0.03 0.06 0.46 -0.75 4.13 3.86 1whkA10 VAL 30 HB -0.04 -0.36 0.23 -0.04 2.12 1.90 1whkA10 VAL 30 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.77 1whkA10 VAL 30 HG23 -0.11 0.07 -0.09 -0.04 0.95 0.78 1whkA10 ARG 31 H 0.04 0.29 0.15 -0.55 8.46 8.39 1whkA10 ARG 31 HA 0.05 0.17 0.93 -0.75 4.34 4.74 1whkA10 ARG 31 HB2 0.17 0.23 0.19 -0.04 1.90 2.44 1whkA10 ARG 31 HB3 0.17 0.01 0.15 -0.04 1.80 2.09 1whkA10 ARG 31 HG2 0.01 0.01 -0.23 -0.04 1.67 1.41 1whkA10 ARG 31 HG3 0.08 -0.07 -0.01 -0.04 1.67 1.63 1whkA10 ARG 31 HD2 0.04 0.04 -0.03 -0.04 3.22 3.23 1whkA10 ARG 31 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.17 1whkA10 TYR 32 H 0.20 0.01 0.22 -0.55 8.29 8.16 1whkA10 TYR 32 HA 0.09 0.22 0.86 -0.75 4.56 4.98 1whkA10 TYR 32 HB2 0.25 0.39 0.01 -0.04 3.06 3.67 1whkA10 TYR 32 HB3 0.30 -0.20 0.13 -0.04 2.98 3.16 1whkA10 TYR 32 HD2 0.17 -0.00 -0.22 -0.04 7.15 7.05 1whkA10 TYR 32 HE2 0.09 -0.00 -0.10 -0.04 6.85 6.80 1whkA10 VAL 33 H -0.14 0.31 0.14 -0.55 8.24 7.99 1whkA10 VAL 33 HA 0.21 0.28 1.10 -0.75 4.13 4.97 1whkA10 VAL 33 HB -0.01 0.06 0.02 -0.04 2.12 2.15 1whkA10 VAL 33 HG13 0.07 0.02 -0.09 -0.04 0.97 0.93 1whkA10 VAL 33 HG23 0.04 -0.01 -0.32 -0.04 0.95 0.61 1whkA10 GLY 34 H 0.22 0.51 0.34 -0.55 8.43 8.95 1whkA10 GLY 34 HA2 0.14 -0.01 0.35 -0.51 4.01 3.99 1whkA10 GLY 34 HA3 0.26 0.21 0.77 -0.51 4.01 4.74 1whkA10 PRO 35 HA 0.20 0.25 0.47 -0.51 4.44 4.86 1whkA10 PRO 35 HB2 0.08 0.05 0.02 -0.04 2.28 2.40 1whkA10 PRO 35 HB3 0.09 0.10 0.20 -0.04 2.02 2.37 1whkA10 PRO 35 HG2 0.12 0.02 0.01 -0.04 2.03 2.14 1whkA10 PRO 35 HG3 0.09 0.04 0.09 -0.04 2.03 2.21 1whkA10 PRO 35 HD2 0.19 0.13 0.25 -0.04 3.68 4.20 1whkA10 PRO 35 HD3 0.11 0.11 0.22 -0.04 3.65 4.06 1whkA10 THR 36 H 0.07 0.22 -0.00 -0.55 8.28 8.02 1whkA10 THR 36 HA 0.05 0.20 0.80 -0.75 4.39 4.69 1whkA10 THR 36 HB -1.24 -0.17 -0.03 -0.04 4.32 2.84 1whkA10 THR 36 HG23 -0.52 0.03 -0.33 -0.04 1.22 0.36 1whkA10 ASP 37 H 0.04 0.10 0.11 -0.55 8.40 8.10 1whkA10 ASP 37 HA -0.04 0.19 0.57 -0.75 4.63 4.60 1whkA10 ASP 37 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 1whkA10 ASP 37 HB3 0.06 -0.01 0.02 -0.04 2.70 2.73 1whkA10 PHE 38 H 0.01 -0.03 0.02 -0.55 8.34 7.79 1whkA10 PHE 38 HA -0.06 0.11 0.44 -0.75 4.62 4.37 1whkA10 PHE 38 HB2 -0.12 0.04 -0.02 -0.04 3.15 3.01 1whkA10 PHE 38 HB3 -0.09 -0.01 0.03 -0.04 3.06 2.95 1whkA10 PHE 38 HD2 -0.18 0.04 -0.12 -0.04 7.28 6.98 1whkA10 PHE 38 HE2 -0.78 0.04 -0.10 -0.04 7.38 6.50 1whkA10 PHE 38 HZ -0.92 -0.00 -0.13 -0.04 7.32 6.23 1whkA10 ALA 39 H -1.53 -0.11 -0.33 -0.55 8.40 5.88 1whkA10 ALA 39 HA -0.11 0.24 0.78 -0.75 4.34 4.50 1whkA10 ALA 39 HB3 -0.67 -0.00 -0.05 -0.04 1.41 0.64 1whkA10 SER 40 H 0.26 0.17 0.10 -0.55 8.46 8.44 1whkA10 SER 40 HA 0.08 0.25 0.91 -0.75 4.49 4.98 1whkA10 SER 40 HB2 0.06 -0.01 0.03 -0.04 3.95 3.98 1whkA10 SER 40 HB3 0.05 0.10 -0.09 -0.04 3.93 3.95 1whkA10 GLY 41 H 0.09 0.20 0.15 -0.55 8.43 8.33 1whkA10 GLY 41 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 1whkA10 GLY 41 HA3 -0.06 0.16 0.91 -0.51 4.01 4.51 1whkA10 ILE 42 H -0.30 0.20 0.17 -0.55 8.25 7.77 1whkA10 ILE 42 HA 0.06 0.23 0.71 -0.75 4.18 4.43 1whkA10 ILE 42 HB -0.15 -0.07 0.06 -0.04 1.89 1.69 1whkA10 ILE 42 HG12 0.00 0.05 -0.10 -0.04 1.49 1.41 1whkA10 ILE 42 HG13 -0.02 -0.06 -0.66 -0.04 1.21 0.43 1whkA10 ILE 42 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 1whkA10 ILE 42 HD13 -0.05 -0.00 -0.03 -0.04 0.88 0.75 1whkA10 TRP 43 H 0.20 0.64 0.26 -0.55 7.97 8.52 1whkA10 TRP 43 HA -0.01 0.15 0.68 -0.75 4.62 4.69 1whkA10 TRP 43 HB2 -0.12 0.07 -0.20 -0.04 3.23 2.94 1whkA10 TRP 43 HB3 -0.03 -0.09 -0.10 -0.04 3.23 2.96 1whkA10 TRP 43 HD1 -0.14 0.01 -0.62 -0.04 7.22 6.43 1whkA10 TRP 43 HE1 -0.17 0.02 -0.53 -0.04 10.20 9.47 1whkA10 TRP 43 HE3 0.05 -0.09 -0.60 -0.04 7.59 6.91 1whkA10 TRP 43 HZ2 -0.03 -0.02 -0.02 -0.04 7.44 7.34 1whkA10 TRP 43 HZ3 0.07 0.08 -0.00 -0.04 7.13 7.24 1whkA10 TRP 43 HH2 0.06 0.01 -0.02 -0.04 7.19 7.21 1whkA10 LEU 44 H 0.28 0.42 0.24 -0.55 8.37 8.77 1whkA10 LEU 44 HA 0.16 0.37 1.13 -0.75 4.35 5.26 1whkA10 LEU 44 HB2 0.06 -0.01 0.10 -0.04 1.64 1.74 1whkA10 LEU 44 HB3 0.05 -0.05 0.00 -0.04 1.64 1.59 1whkA10 LEU 44 HG 0.06 -0.08 -0.58 -0.04 1.64 1.00 1whkA10 LEU 44 HD13 0.01 -0.00 -0.24 -0.04 0.93 0.65 1whkA10 LEU 44 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 1whkA10 GLY 45 H 0.21 0.76 0.29 -0.55 8.43 9.14 1whkA10 GLY 45 HA2 0.10 0.12 0.58 -0.51 4.01 4.30 1whkA10 GLY 45 HA3 0.32 0.01 0.41 -0.51 4.01 4.23 1whkA10 LEU 46 H -0.10 0.55 0.39 -0.55 8.37 8.67 1whkA10 LEU 46 HA -0.13 0.25 0.46 -0.75 4.35 4.17 1whkA10 LEU 46 HB2 -0.14 -0.08 0.02 -0.04 1.64 1.40 1whkA10 LEU 46 HB3 -0.11 -0.05 -0.07 -0.04 1.64 1.37 1whkA10 LEU 46 HG -0.02 0.20 0.08 -0.04 1.64 1.86 1whkA10 LEU 46 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 1whkA10 LEU 46 HD23 -0.04 -0.03 -0.27 -0.04 0.89 0.51 1whkA10 GLU 47 H -0.15 0.33 0.24 -0.55 8.60 8.47 1whkA10 GLU 47 HA -0.31 -0.01 0.85 -0.75 4.29 4.07 1whkA10 GLU 47 HB2 -0.13 0.03 -0.08 -0.04 2.09 1.87 1whkA10 GLU 47 HB3 -0.03 0.03 0.14 -0.04 1.99 2.08 1whkA10 GLU 47 HG2 0.08 0.13 -0.11 -0.04 2.34 2.40 1whkA10 GLU 47 HG3 0.03 -0.11 -0.09 -0.04 2.34 2.13 1whkA10 LEU 48 H -0.06 0.19 0.11 -0.55 8.37 8.07 1whkA10 LEU 48 HA -0.03 0.07 0.61 -0.75 4.35 4.25 1whkA10 LEU 48 HB2 -0.05 0.39 0.16 -0.04 1.64 2.09 1whkA10 LEU 48 HB3 -0.05 -0.17 0.20 -0.04 1.64 1.58 1whkA10 LEU 48 HG -0.07 -0.20 0.04 -0.04 1.64 1.36 1whkA10 LEU 48 HD13 -0.05 -0.01 -0.21 -0.04 0.93 0.62 1whkA10 LEU 48 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 1whkA10 ARG 49 H -0.01 0.06 0.20 -0.55 8.46 8.15 1whkA10 ARG 49 HA 0.11 0.21 0.79 -0.75 4.34 4.69 1whkA10 ARG 49 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 1whkA10 ARG 49 HB3 0.02 0.01 -0.03 -0.04 1.80 1.76 1whkA10 ARG 49 HG2 0.05 0.06 0.02 -0.04 1.67 1.75 1whkA10 ARG 49 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1whkA10 ARG 49 HD2 0.05 -0.00 -0.01 -0.04 3.22 3.22 1whkA10 ARG 49 HD3 0.06 0.02 0.05 -0.04 3.22 3.31 1whkA10 SER 50 H -0.09 -0.06 0.10 -0.55 8.46 7.86 1whkA10 SER 50 HA -0.23 0.25 0.85 -0.75 4.49 4.60 1whkA10 SER 50 HB2 -0.13 -0.01 -0.01 -0.04 3.95 3.76 1whkA10 SER 50 HB3 -0.16 -0.01 0.10 -0.04 3.93 3.82 1whkA10 ALA 51 H -0.43 0.13 0.09 -0.55 8.40 7.65 1whkA10 ALA 51 HA -0.70 0.24 0.91 -0.75 4.34 4.04 1whkA10 ALA 51 HB3 -0.19 0.03 0.10 -0.04 1.41 1.32 1whkA10 LYS 52 H -0.17 0.23 0.16 -0.55 8.42 8.08 1whkA10 LYS 52 HA -0.06 0.14 0.56 -0.75 4.32 4.20 1whkA10 LYS 52 HB2 -0.10 -0.09 -0.30 -0.04 1.87 1.34 1whkA10 LYS 52 HB3 -0.05 -0.04 0.12 -0.04 1.79 1.78 1whkA10 LYS 52 HG2 -0.06 0.18 0.19 -0.04 1.46 1.73 1whkA10 LYS 52 HG3 -0.06 -0.06 -0.04 -0.04 1.46 1.26 1whkA10 LYS 52 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 1whkA10 LYS 52 HD3 -0.03 -0.01 0.10 -0.04 1.68 1.70 1whkA10 LYS 52 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1whkA10 LYS 52 HE3 -0.03 0.05 0.07 -0.04 2.99 3.04 1whkA10 GLY 53 H -0.04 0.39 -0.05 -0.55 8.43 8.19 1whkA10 GLY 53 HA2 -0.01 0.19 0.83 -0.51 4.01 4.52 1whkA10 GLY 53 HA3 0.02 0.09 0.19 -0.51 4.01 3.79 1whkA10 LYS 54 H 0.04 0.15 0.21 -0.55 8.42 8.26 1whkA10 LYS 54 HA 0.01 0.19 0.68 -0.75 4.32 4.44 1whkA10 LYS 54 HB2 -0.01 -0.10 -0.02 -0.04 1.87 1.70 1whkA10 LYS 54 HB3 -0.03 -0.01 -0.03 -0.04 1.79 1.68 1whkA10 LYS 54 HG2 -0.00 0.25 -0.17 -0.04 1.46 1.50 1whkA10 LYS 54 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1whkA10 LYS 54 HD2 -0.01 -0.07 0.06 -0.04 1.69 1.63 1whkA10 LYS 54 HD3 -0.00 0.09 0.17 -0.04 1.68 1.90 1whkA10 LYS 54 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1whkA10 LYS 54 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1whkA10 ASN 55 H 0.04 0.04 0.20 -0.55 8.53 8.26 1whkA10 ASN 55 HA -0.04 0.19 0.46 -0.75 4.76 4.61 1whkA10 ASN 55 HB2 0.15 0.01 -0.03 -0.04 2.88 2.96 1whkA10 ASN 55 HB3 0.02 -0.15 -0.01 -0.04 2.79 2.61 1whkA10 ASN 55 HD21 -0.05 -0.09 0.02 -0.04 7.03 6.88 1whkA10 ASN 55 HD22 -0.29 0.07 -0.03 -0.04 7.74 7.46 1whkA10 ASP 56 H -0.08 0.26 0.11 -0.55 8.40 8.13 1whkA10 ASP 56 HA 0.04 0.21 0.85 -0.75 4.63 4.97 1whkA10 ASP 56 HB2 -0.02 0.06 -0.04 -0.04 2.71 2.67 1whkA10 ASP 56 HB3 -0.07 0.06 0.13 -0.04 2.70 2.78 1whkA10 GLY 57 H -0.37 0.04 -0.13 -0.55 8.43 7.43 1whkA10 GLY 57 HA2 -2.34 -0.07 0.29 -0.51 4.01 1.38 1whkA10 GLY 57 HA3 -0.51 0.31 0.88 -0.51 4.01 4.18 1whkA10 ALA 58 H -0.24 0.27 -0.32 -0.55 8.40 7.56 1whkA10 ALA 58 HA -0.20 0.09 0.95 -0.75 4.34 4.42 1whkA10 ALA 58 HB3 -0.15 0.10 0.06 -0.04 1.41 1.38 1whkA10 VAL 59 H -0.08 0.34 -0.05 -0.55 8.24 7.90 1whkA10 VAL 59 HA -0.11 0.16 0.85 -0.75 4.13 4.27 1whkA10 VAL 59 HB 0.12 -0.05 0.08 -0.04 2.12 2.23 1whkA10 VAL 59 HG13 -0.50 0.01 -0.09 -0.04 0.97 0.34 1whkA10 VAL 59 HG23 -0.20 0.05 -0.36 -0.04 0.95 0.40 1whkA10 GLY 60 H -0.06 0.21 0.04 -0.55 8.43 8.07 1whkA10 GLY 60 HA2 -0.03 0.08 0.33 -0.51 4.01 3.88 1whkA10 GLY 60 HA3 -0.00 0.07 0.68 -0.51 4.01 4.25 1whkA10 ASP 61 H -0.02 0.18 0.14 -0.55 8.40 8.16 1whkA10 ASP 61 HA -0.05 0.23 0.83 -0.75 4.63 4.88 1whkA10 ASP 61 HB2 -0.03 0.03 0.20 -0.04 2.71 2.87 1whkA10 ASP 61 HB3 -0.02 0.00 0.02 -0.04 2.70 2.66 1whkA10 LYS 62 H -0.09 0.14 -0.48 -0.55 8.42 7.44 1whkA10 LYS 62 HA -0.16 0.23 0.73 -0.75 4.32 4.36 1whkA10 LYS 62 HB2 -0.10 -0.08 -0.07 -0.04 1.87 1.57 1whkA10 LYS 62 HB3 -0.49 0.05 0.02 -0.04 1.79 1.34 1whkA10 LYS 62 HG2 -0.16 0.05 0.16 -0.04 1.46 1.47 1whkA10 LYS 62 HG3 -0.08 0.01 -0.05 -0.04 1.46 1.30 1whkA10 LYS 62 HD2 -0.43 0.08 0.06 -0.04 1.69 1.36 1whkA10 LYS 62 HD3 -0.10 0.05 0.03 -0.04 1.68 1.61 1whkA10 LYS 62 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 1whkA10 LYS 62 HE3 0.02 -0.27 0.03 -0.04 2.99 2.73 1whkA10 ARG 63 H -0.46 0.26 0.17 -0.55 8.46 7.88 1whkA10 ARG 63 HA -0.36 0.08 0.88 -0.75 4.34 4.19 1whkA10 ARG 63 HB2 -0.17 -0.00 -0.11 -0.04 1.90 1.58 1whkA10 ARG 63 HB3 -0.14 0.07 -0.12 -0.04 1.80 1.57 1whkA10 ARG 63 HG2 -0.10 0.04 -0.10 -0.04 1.67 1.47 1whkA10 ARG 63 HG3 -0.17 -0.03 -0.02 -0.04 1.67 1.41 1whkA10 ARG 63 HD2 -0.11 0.00 -0.09 -0.04 3.22 2.98 1whkA10 ARG 63 HD3 -0.16 0.19 -0.23 -0.04 3.22 2.98 1whkA10 TYR 64 H -0.18 0.17 0.16 -0.55 8.29 7.89 1whkA10 TYR 64 HA -0.14 0.15 0.68 -0.75 4.56 4.49 1whkA10 TYR 64 HB2 0.05 0.08 0.08 -0.04 3.06 3.23 1whkA10 TYR 64 HB3 0.19 -0.08 0.05 -0.04 2.98 3.09 1whkA10 TYR 64 HD2 -0.63 0.01 -0.08 -0.04 7.15 6.41 1whkA10 TYR 64 HE2 -0.12 0.07 -0.06 -0.04 6.85 6.70 1whkA10 PHE 65 H -0.22 0.36 0.30 -0.55 8.34 8.23 1whkA10 PHE 65 HA 0.10 0.21 0.60 -0.75 4.62 4.77 1whkA10 PHE 65 HB2 0.07 -0.01 0.04 -0.04 3.15 3.21 1whkA10 PHE 65 HB3 0.12 0.16 -0.14 -0.04 3.06 3.17 1whkA10 PHE 65 HD2 0.10 -0.03 -0.24 -0.04 7.28 7.07 1whkA10 PHE 65 HE2 0.04 -0.07 -0.12 -0.04 7.38 7.19 1whkA10 PHE 65 HZ 0.01 -0.13 -0.25 -0.04 7.32 6.91 1whkA10 THR 66 H 0.24 0.29 0.09 -0.55 8.28 8.34 1whkA10 THR 66 HA -0.03 0.07 0.76 -0.75 4.39 4.43 1whkA10 THR 66 HB 0.03 0.03 0.07 -0.04 4.32 4.41 1whkA10 THR 66 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.07 1whkA10 CYS 67 H 0.05 0.09 -0.05 -0.55 8.50 8.04 1whkA10 CYS 67 HA 0.00 0.21 0.73 -0.75 4.58 4.76 1whkA10 CYS 67 HB2 0.16 0.05 -0.21 -0.04 2.97 2.93 1whkA10 CYS 67 HB3 0.20 -0.20 0.00 -0.04 2.97 2.94 1whkA10 LYS 68 H 0.03 0.11 0.10 -0.55 8.42 8.11 1whkA10 LYS 68 HA -0.15 0.11 0.39 -0.75 4.32 3.92 1whkA10 LYS 68 HB2 -1.27 -0.05 -0.46 -0.04 1.87 0.05 1whkA10 LYS 68 HB3 -0.74 0.09 -0.12 -0.04 1.79 0.98 1whkA10 LYS 68 HG2 -0.20 -0.05 0.16 -0.04 1.46 1.32 1whkA10 LYS 68 HG3 -0.30 0.25 0.20 -0.04 1.46 1.56 1whkA10 LYS 68 HD2 -0.45 -0.00 -0.05 -0.04 1.69 1.15 1whkA10 LYS 68 HD3 -0.15 -0.03 0.02 -0.04 1.68 1.47 1whkA10 LYS 68 HE2 -0.43 0.05 -0.07 -0.04 2.99 2.50 1whkA10 LYS 68 HE3 -0.20 -0.01 -0.04 -0.04 2.99 2.70 1whkA10 PRO 69 HA 0.05 -0.02 0.45 -0.51 4.44 4.41 1whkA10 PRO 69 HB2 0.08 0.06 0.08 -0.04 2.28 2.46 1whkA10 PRO 69 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1whkA10 PRO 69 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1whkA10 PRO 69 HG3 -0.01 0.03 0.09 -0.04 2.03 2.11 1whkA10 PRO 69 HD2 -0.04 0.15 0.16 -0.04 3.68 3.90 1whkA10 PRO 69 HD3 -0.07 0.13 0.20 -0.04 3.65 3.87 1whkA10 ASN 70 H 0.10 0.33 0.24 -0.55 8.53 8.65 1whkA10 ASN 70 HA 0.09 -0.02 0.15 -0.75 4.76 4.22 1whkA10 ASN 70 HB2 0.08 0.20 -0.29 -0.04 2.88 2.83 1whkA10 ASN 70 HB3 0.03 -0.10 0.01 -0.04 2.79 2.68 1whkA10 ASN 70 HD21 0.01 0.02 -0.08 -0.04 7.03 6.94 1whkA10 ASN 70 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 1whkA10 TYR 71 H 0.28 0.14 0.03 -0.55 8.29 8.18 1whkA10 TYR 71 HA 0.03 0.25 0.94 -0.75 4.56 5.02 1whkA10 TYR 71 HB2 0.09 0.09 -0.08 -0.04 3.06 3.11 1whkA10 TYR 71 HB3 0.06 0.01 -0.21 -0.04 2.98 2.81 1whkA10 TYR 71 HD2 0.03 0.13 -0.63 -0.04 7.15 6.64 1whkA10 TYR 71 HE2 0.01 0.16 -0.11 -0.04 6.85 6.87 1whkA10 GLY 72 H 0.30 -0.02 0.08 -0.55 8.43 8.24 1whkA10 GLY 72 HA2 -0.10 0.09 0.86 -0.51 4.01 4.34 1whkA10 GLY 72 HA3 -0.24 0.13 0.35 -0.51 4.01 3.74 1whkA10 VAL 73 H -0.30 0.53 0.16 -0.55 8.24 8.08 1whkA10 VAL 73 HA 0.06 -0.02 0.60 -0.75 4.13 4.02 1whkA10 VAL 73 HB 0.02 0.00 -0.01 -0.04 2.12 2.10 1whkA10 VAL 73 HG13 0.00 0.00 -0.21 -0.04 0.97 0.72 1whkA10 VAL 73 HG23 -0.04 0.00 -0.17 -0.04 0.95 0.70 1whkA10 LEU 74 H 0.04 0.18 0.09 -0.55 8.37 8.14 1whkA10 LEU 74 HA 0.12 0.30 1.02 -0.75 4.35 5.03 1whkA10 LEU 74 HB2 -0.10 -0.04 0.10 -0.04 1.64 1.56 1whkA10 LEU 74 HB3 0.04 0.03 -0.06 -0.04 1.64 1.61 1whkA10 LEU 74 HG 0.11 0.06 -0.28 -0.04 1.64 1.49 1whkA10 LEU 74 HD13 -0.26 -0.01 -0.14 -0.04 0.93 0.47 1whkA10 LEU 74 HD23 -0.27 -0.00 -0.18 -0.04 0.89 0.40 1whkA10 VAL 75 H 0.20 0.38 0.21 -0.55 8.24 8.49 1whkA10 VAL 75 HA 0.41 0.21 0.91 -0.75 4.13 4.90 1whkA10 VAL 75 HB 0.06 0.08 -0.05 -0.04 2.12 2.17 1whkA10 VAL 75 HG13 0.11 0.03 -0.12 -0.04 0.97 0.95 1whkA10 VAL 75 HG23 0.05 -0.00 -0.15 -0.04 0.95 0.81 1whkA10 ARG 76 H -0.09 0.14 0.15 -0.55 8.46 8.10 1whkA10 ARG 76 HA -0.26 0.23 0.76 -0.75 4.34 4.32 1whkA10 ARG 76 HB2 -0.33 -0.10 0.08 -0.04 1.90 1.51 1whkA10 ARG 76 HB3 -0.44 0.05 0.15 -0.04 1.80 1.51 1whkA10 ARG 76 HG2 -1.78 0.37 0.13 -0.04 1.67 0.35 1whkA10 ARG 76 HG3 -1.45 -0.15 -0.01 -0.04 1.67 0.02 1whkA10 ARG 76 HD2 -0.47 -0.03 0.05 -0.04 3.22 2.72 1whkA10 ARG 76 HD3 -0.49 -0.02 0.05 -0.04 3.22 2.72 1whkA10 PRO 77 HA -0.01 0.12 0.32 -0.51 4.44 4.36 1whkA10 PRO 77 HB2 -0.05 -0.03 0.12 -0.04 2.28 2.29 1whkA10 PRO 77 HB3 0.00 0.09 0.06 -0.04 2.02 2.13 1whkA10 PRO 77 HG2 -0.05 0.06 0.04 -0.04 2.03 2.04 1whkA10 PRO 77 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 1whkA10 PRO 77 HD2 -0.20 0.13 0.13 -0.04 3.68 3.70 1whkA10 PRO 77 HD3 -0.11 0.15 -0.02 -0.04 3.65 3.63 1whkA10 SER 78 H -0.09 0.12 -0.09 -0.55 8.46 7.85 1whkA10 SER 78 HA -0.03 0.13 0.35 -0.75 4.49 4.18 1whkA10 SER 78 HB2 -0.05 0.05 0.02 -0.04 3.95 3.92 1whkA10 SER 78 HB3 -0.06 0.02 0.09 -0.04 3.93 3.94 1whkA10 ARG 79 H -0.08 0.04 -0.90 -0.55 8.46 6.97 1whkA10 ARG 79 HA -0.03 0.10 0.59 -0.75 4.34 4.25 1whkA10 ARG 79 HB2 -0.08 -0.09 0.20 -0.04 1.90 1.88 1whkA10 ARG 79 HB3 -0.00 -0.08 0.09 -0.04 1.80 1.77 1whkA10 ARG 79 HG2 -0.06 0.03 -0.05 -0.04 1.67 1.54 1whkA10 ARG 79 HG3 -0.07 -0.06 0.07 -0.04 1.67 1.57 1whkA10 ARG 79 HD2 0.03 -0.05 0.05 -0.04 3.22 3.21 1whkA10 ARG 79 HD3 -0.00 0.04 0.09 -0.04 3.22 3.30 1whkA10 VAL 80 H -0.01 0.59 -0.20 -0.55 8.24 8.07 1whkA10 VAL 80 HA 0.01 0.10 1.04 -0.75 4.13 4.53 1whkA10 VAL 80 HB 0.00 0.01 -0.14 -0.04 2.12 1.95 1whkA10 VAL 80 HG13 0.01 -0.05 -0.35 -0.04 0.97 0.54 1whkA10 VAL 80 HG23 0.01 0.01 -0.09 -0.04 0.95 0.83 1whkA10 THR 81 H 0.02 0.41 0.16 -0.55 8.28 8.33 1whkA10 THR 81 HA 0.05 0.13 0.58 -0.75 4.39 4.39 1whkA10 THR 81 HB 0.04 -0.02 -0.07 -0.04 4.32 4.24 1whkA10 THR 81 HG23 0.02 0.02 -0.08 -0.04 1.22 1.13 1whkA10 TYR 82 H 0.09 0.24 0.14 -0.55 8.29 8.21 1whkA10 TYR 82 HA -0.00 0.01 0.53 -0.75 4.56 4.34 1whkA10 TYR 82 HB2 -0.00 0.09 -0.20 -0.04 3.06 2.91 1whkA10 TYR 82 HB3 -0.00 -0.02 -0.11 -0.04 2.98 2.81 1whkA10 TYR 82 HD2 0.00 -0.09 -0.01 -0.04 7.15 7.01 1whkA10 TYR 82 HE2 0.01 -0.07 -0.04 -0.04 6.85 6.71 1whkA10 ARG 83 H -0.17 0.15 0.14 -0.55 8.46 8.03 1whkA10 ARG 83 HA -0.19 0.20 0.92 -0.75 4.34 4.51 1whkA10 ARG 83 HB2 -0.08 -0.04 0.07 -0.04 1.90 1.80 1whkA10 ARG 83 HB3 -0.12 0.04 -0.08 -0.04 1.80 1.60 1whkA10 ARG 83 HG2 -0.08 0.05 0.06 -0.04 1.67 1.66 1whkA10 ARG 83 HG3 -0.04 -0.03 -0.06 -0.04 1.67 1.49 1whkA10 ARG 83 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1whkA10 ARG 83 HD3 -0.06 0.03 -0.04 -0.04 3.22 3.11 1whkA10 GLY 84 H -0.18 0.23 0.17 -0.55 8.43 8.10 1whkA10 GLY 84 HA2 -0.24 0.15 0.81 -0.51 4.01 4.23 1whkA10 GLY 84 HA3 -0.20 0.05 0.19 -0.51 4.01 3.53 1whkA10 ILE 85 H -0.08 0.18 0.06 -0.55 8.25 7.87 1whkA10 ILE 85 HA -0.05 0.16 0.83 -0.75 4.18 4.37 1whkA10 ILE 85 HB -0.03 0.00 0.19 -0.04 1.89 2.01 1whkA10 ILE 85 HG12 -0.05 -0.06 -0.06 -0.04 1.49 1.28 1whkA10 ILE 85 HG13 -0.03 0.02 -0.03 -0.04 1.21 1.13 1whkA10 ILE 85 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.79 1whkA10 ILE 85 HD13 -0.04 0.01 -0.21 -0.04 0.88 0.59 1whkA10 SER 86 H -0.04 0.29 0.11 -0.55 8.46 8.27 1whkA10 SER 86 HA -0.02 0.17 0.88 -0.75 4.49 4.77 1whkA10 SER 86 HB2 -0.03 -0.10 -0.25 -0.04 3.95 3.53 1whkA10 SER 86 HB3 -0.03 -0.05 -0.05 -0.04 3.93 3.76 1whkA10 GLY 87 H -0.02 0.15 0.09 -0.55 8.43 8.11 1whkA10 GLY 87 HA2 -0.02 0.02 0.32 -0.51 4.01 3.83 1whkA10 GLY 87 HA3 -0.02 0.22 0.88 -0.51 4.01 4.58 1whkA10 PRO 88 HA -0.01 0.10 0.45 -0.51 4.44 4.47 1whkA10 PRO 88 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 1whkA10 PRO 88 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1whkA10 PRO 88 HG2 -0.01 -0.03 0.14 -0.04 2.03 2.09 1whkA10 PRO 88 HG3 -0.01 0.06 0.10 -0.04 2.03 2.13 1whkA10 PRO 88 HD2 -0.01 0.15 0.24 -0.04 3.68 4.01 1whkA10 PRO 88 HD3 -0.01 0.13 0.18 -0.04 3.65 3.90 1whkA10 SER 89 H -0.01 0.12 -0.03 -0.55 8.46 7.99 1whkA10 SER 89 HA -0.01 0.15 0.79 -0.75 4.49 4.67 1whkA10 SER 89 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 1whkA10 SER 89 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.95 1whkA10 SER 90 H -0.01 0.22 0.01 -0.55 8.46 8.14 1whkA10 SER 90 HA -0.02 0.17 0.86 -0.75 4.49 4.76 1whkA10 SER 90 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1whkA10 SER 90 HB3 -0.02 0.01 -0.05 -0.04 3.93 3.83 1whkA10 GLY 91 H -0.01 0.18 -0.07 -0.55 8.43 7.98 1whkA10 GLY 91 HA2 -0.01 0.25 0.66 -0.51 4.01 4.39 1whkA10 GLY 91 HA3 -0.01 0.04 0.13 -0.51 4.01 3.66