============================================================================= 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 7.928 2.024 10.576 -99.200 -91.000 TYR 32 0.840 -3.283 -4.944 6.973 -99.200 -91.000 PHE 38 1.000 -6.450 -8.760 -3.597 -99.200 -91.000 TRP 43 1.040 -1.048 -7.707 -3.231 -99.200 -91.000 TRP6 43 1.020 -1.272 -6.750 -5.376 -99.200 -91.000 TYR 64 0.840 -6.525 -5.899 2.357 -99.200 -91.000 PHE 65 1.000 -7.697 0.727 0.753 -99.200 -91.000 TYR 71 0.840 -12.400 9.325 -2.436 -99.200 -91.000 TYR 82 0.840 9.324 4.198 2.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whkA13 GLY 1 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.59 1whkA13 GLY 1 HA3 -0.00 -0.09 0.22 -0.51 4.01 3.63 1whkA13 SER 2 H -0.00 0.09 0.09 -0.55 8.46 8.08 1whkA13 SER 2 HA -0.00 0.16 0.86 -0.75 4.49 4.75 1whkA13 SER 2 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.90 1whkA13 SER 2 HB3 -0.00 0.09 -0.04 -0.04 3.93 3.93 1whkA13 SER 3 H -0.00 0.10 0.16 -0.55 8.46 8.17 1whkA13 SER 3 HA -0.00 0.16 0.71 -0.75 4.49 4.59 1whkA13 SER 3 HB2 -0.00 0.03 0.09 -0.04 3.95 4.02 1whkA13 SER 3 HB3 -0.00 0.00 -0.00 -0.04 3.93 3.88 1whkA13 GLY 4 H -0.01 0.07 0.12 -0.55 8.43 8.06 1whkA13 GLY 4 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.80 1whkA13 GLY 4 HA3 -0.00 0.26 0.93 -0.51 4.01 4.68 1whkA13 SER 5 H -0.01 0.05 0.17 -0.55 8.46 8.13 1whkA13 SER 5 HA -0.01 0.16 0.51 -0.75 4.49 4.40 1whkA13 SER 5 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 1whkA13 SER 5 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 1whkA13 SER 6 H -0.01 -0.09 -0.11 -0.55 8.46 7.71 1whkA13 SER 6 HA -0.01 -0.09 0.36 -0.75 4.49 4.00 1whkA13 SER 6 HB2 -0.01 0.03 -0.33 -0.04 3.95 3.59 1whkA13 SER 6 HB3 -0.01 0.15 0.22 -0.04 3.93 4.25 1whkA13 GLY 7 H -0.01 0.03 0.10 -0.55 8.43 8.01 1whkA13 GLY 7 HA2 -0.01 -0.03 0.27 -0.51 4.01 3.73 1whkA13 GLY 7 HA3 -0.01 0.19 0.71 -0.51 4.01 4.39 1whkA13 GLU 8 H -0.02 0.06 0.05 -0.55 8.60 8.14 1whkA13 GLU 8 HA -0.04 -0.07 0.38 -0.75 4.29 3.81 1whkA13 GLU 8 HB2 -0.02 0.19 0.09 -0.04 2.09 2.31 1whkA13 GLU 8 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.91 1whkA13 GLU 8 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.19 1whkA13 GLU 8 HG3 -0.02 0.10 -0.47 -0.04 2.34 1.91 1whkA13 GLY 9 H -0.04 0.05 0.02 -0.55 8.43 7.92 1whkA13 GLY 9 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 1whkA13 GLY 9 HA3 -0.02 0.22 0.78 -0.51 4.01 4.48 1whkA13 THR 10 H -0.03 0.26 0.18 -0.55 8.28 8.14 1whkA13 THR 10 HA 0.00 0.09 0.68 -0.75 4.39 4.40 1whkA13 THR 10 HB 0.03 0.12 -0.02 -0.04 4.32 4.40 1whkA13 THR 10 HG23 0.00 0.06 0.01 -0.04 1.22 1.25 1whkA13 VAL 11 H 0.02 0.01 0.18 -0.55 8.24 7.90 1whkA13 VAL 11 HA 0.02 0.23 0.95 -0.75 4.13 4.58 1whkA13 VAL 11 HB -0.01 0.02 -0.08 -0.04 2.12 2.01 1whkA13 VAL 11 HG13 -0.02 -0.01 0.04 -0.04 0.97 0.94 1whkA13 VAL 11 HG23 -0.02 0.00 -0.04 -0.04 0.95 0.85 1whkA13 LYS 12 H 0.00 -0.08 0.18 -0.55 8.42 7.96 1whkA13 LYS 12 HA -0.04 0.13 0.54 -0.75 4.32 4.19 1whkA13 LYS 12 HB2 -0.04 -0.05 0.15 -0.04 1.87 1.88 1whkA13 LYS 12 HB3 -0.08 0.07 0.01 -0.04 1.79 1.74 1whkA13 LYS 12 HG2 -0.09 -0.06 0.16 -0.04 1.46 1.43 1whkA13 LYS 12 HG3 -0.07 -0.01 0.05 -0.04 1.46 1.40 1whkA13 LYS 12 HD2 -0.12 -0.01 0.03 -0.04 1.69 1.54 1whkA13 LYS 12 HD3 -0.13 0.10 0.08 -0.04 1.68 1.69 1whkA13 LYS 12 HE2 -0.07 0.01 0.02 -0.04 2.99 2.91 1whkA13 LYS 12 HE3 -0.06 -0.04 0.03 -0.04 2.99 2.88 1whkA13 LEU 13 H -0.11 0.19 0.16 -0.55 8.37 8.06 1whkA13 LEU 13 HA -0.10 0.17 0.73 -0.75 4.35 4.39 1whkA13 LEU 13 HB2 -0.18 0.00 -0.12 -0.04 1.64 1.31 1whkA13 LEU 13 HB3 -0.41 -0.01 0.03 -0.04 1.64 1.20 1whkA13 LEU 13 HG -0.12 0.19 -0.67 -0.04 1.64 1.00 1whkA13 LEU 13 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.70 1whkA13 LEU 13 HD23 -0.45 0.01 -0.16 -0.04 0.89 0.25 1whkA13 HIS 14 H -0.06 0.14 0.07 -0.55 8.41 8.02 1whkA13 HIS 14 HA -0.03 0.18 0.85 -0.75 4.63 4.87 1whkA13 HIS 14 HB2 -0.01 -0.03 0.01 -0.04 3.26 3.19 1whkA13 HIS 14 HB3 -0.01 0.16 -0.06 -0.04 3.20 3.25 1whkA13 HIS 14 HD2 0.04 -0.02 -0.10 -0.04 6.97 6.85 1whkA13 HIS 14 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1whkA13 GLU 15 H 0.14 0.12 0.10 -0.55 8.60 8.41 1whkA13 GLU 15 HA 0.03 0.03 0.36 -0.75 4.29 3.96 1whkA13 GLU 15 HB2 0.07 -0.04 0.14 -0.04 2.09 2.23 1whkA13 GLU 15 HB3 0.06 0.08 -0.02 -0.04 1.99 2.07 1whkA13 GLU 15 HG2 0.06 0.15 -0.03 -0.04 2.34 2.48 1whkA13 GLU 15 HG3 0.01 -0.07 -0.03 -0.04 2.34 2.21 1whkA13 GLY 16 H 0.03 0.50 0.26 -0.55 8.43 8.67 1whkA13 GLY 16 HA2 0.02 0.09 0.40 -0.51 4.01 4.01 1whkA13 GLY 16 HA3 0.02 0.02 0.51 -0.51 4.01 4.06 1whkA13 SER 17 H -0.01 0.09 0.03 -0.55 8.46 8.02 1whkA13 SER 17 HA 0.00 0.23 0.78 -0.75 4.49 4.75 1whkA13 SER 17 HB2 -0.09 0.17 0.01 -0.04 3.95 4.01 1whkA13 SER 17 HB3 -0.13 0.03 -0.04 -0.04 3.93 3.76 1whkA13 GLN 18 H 0.01 0.18 0.14 -0.55 8.47 8.26 1whkA13 GLN 18 HA -0.01 0.39 1.07 -0.75 4.36 5.06 1whkA13 GLN 18 HB2 0.04 0.01 0.15 -0.04 2.15 2.32 1whkA13 GLN 18 HB3 0.02 0.00 0.05 -0.04 2.02 2.06 1whkA13 GLN 18 HG2 0.01 -0.07 -0.13 -0.04 2.40 2.18 1whkA13 GLN 18 HG3 0.02 0.01 0.00 -0.04 2.39 2.38 1whkA13 GLN 18 HE21 0.01 -0.00 -0.28 -0.04 6.97 6.65 1whkA13 GLN 18 HE22 0.01 -0.04 -0.13 -0.04 7.69 7.49 1whkA13 VAL 19 H -0.01 0.38 0.18 -0.55 8.24 8.24 1whkA13 VAL 19 HA 0.09 0.24 0.83 -0.75 4.13 4.53 1whkA13 VAL 19 HB 0.01 0.06 -0.25 -0.04 2.12 1.89 1whkA13 VAL 19 HG13 -0.20 0.04 -0.37 -0.04 0.97 0.39 1whkA13 VAL 19 HG23 -0.04 -0.03 -0.21 -0.04 0.95 0.63 1whkA13 LEU 20 H 0.07 0.73 0.26 -0.55 8.37 8.89 1whkA13 LEU 20 HA 0.02 0.16 0.81 -0.75 4.35 4.58 1whkA13 LEU 20 HB2 0.03 0.00 0.00 -0.04 1.64 1.63 1whkA13 LEU 20 HB3 0.03 0.12 0.10 -0.04 1.64 1.85 1whkA13 LEU 20 HG 0.01 0.12 -0.11 -0.04 1.64 1.62 1whkA13 LEU 20 HD13 0.01 -0.06 -0.20 -0.04 0.93 0.64 1whkA13 LEU 20 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1whkA13 LEU 21 H 0.01 0.15 0.19 -0.55 8.37 8.18 1whkA13 LEU 21 HA 0.01 0.26 0.78 -0.75 4.35 4.65 1whkA13 LEU 21 HB2 0.01 -0.19 0.23 -0.04 1.64 1.65 1whkA13 LEU 21 HB3 0.01 -0.11 0.11 -0.04 1.64 1.61 1whkA13 LEU 21 HG 0.00 0.19 -0.00 -0.04 1.64 1.80 1whkA13 LEU 21 HD13 0.00 0.00 -0.03 -0.04 0.93 0.86 1whkA13 LEU 21 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1whkA13 THR 22 H 0.01 0.44 0.24 -0.55 8.28 8.42 1whkA13 THR 22 HA 0.01 0.17 0.74 -0.75 4.39 4.56 1whkA13 THR 22 HB 0.01 0.02 0.03 -0.04 4.32 4.33 1whkA13 THR 22 HG23 0.00 0.02 0.04 -0.04 1.22 1.23 1whkA13 SER 23 H 0.01 -0.14 -0.48 -0.55 8.46 7.30 1whkA13 SER 23 HA 0.01 0.28 0.94 -0.75 4.49 4.97 1whkA13 SER 23 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.91 1whkA13 SER 23 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 1whkA13 SER 24 H 0.01 -0.09 0.05 -0.55 8.46 7.88 1whkA13 SER 24 HA 0.00 0.27 0.81 -0.75 4.49 4.81 1whkA13 SER 24 HB2 0.00 -0.05 -0.04 -0.04 3.95 3.82 1whkA13 SER 24 HB3 0.00 0.07 0.11 -0.04 3.93 4.07 1whkA13 ASN 25 H 0.00 -0.07 -0.03 -0.55 8.53 7.89 1whkA13 ASN 25 HA 0.00 0.17 0.45 -0.75 4.76 4.63 1whkA13 ASN 25 HB2 0.00 0.08 -0.36 -0.04 2.88 2.55 1whkA13 ASN 25 HB3 0.00 -0.00 0.18 -0.04 2.79 2.92 1whkA13 ASN 25 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1whkA13 ASN 25 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 1whkA13 GLU 26 H 0.00 -0.02 0.17 -0.55 8.60 8.20 1whkA13 GLU 26 HA -0.00 0.17 0.79 -0.75 4.29 4.49 1whkA13 GLU 26 HB2 -0.00 -0.16 -0.11 -0.04 2.09 1.78 1whkA13 GLU 26 HB3 -0.01 0.08 -0.05 -0.04 1.99 1.96 1whkA13 GLU 26 HG2 -0.01 0.33 -0.02 -0.04 2.34 2.60 1whkA13 GLU 26 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.15 1whkA13 MET 27 H -0.00 0.15 0.14 -0.55 8.47 8.21 1whkA13 MET 27 HA 0.01 0.18 0.58 -0.75 4.52 4.53 1whkA13 MET 27 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 1whkA13 MET 27 HB3 0.01 0.06 0.05 -0.04 2.03 2.10 1whkA13 MET 27 HG2 0.01 -0.08 0.02 -0.04 2.63 2.54 1whkA13 MET 27 HG3 0.01 0.03 0.01 -0.04 2.56 2.57 1whkA13 MET 27 HE3 0.02 0.01 -0.08 -0.04 2.10 2.01 1whkA13 ALA 28 H -0.00 0.37 0.35 -0.55 8.40 8.58 1whkA13 ALA 28 HA -0.02 0.15 0.65 -0.75 4.34 4.37 1whkA13 ALA 28 HB3 -0.04 -0.03 -0.12 -0.04 1.41 1.18 1whkA13 THR 29 H -0.04 0.07 0.14 -0.55 8.28 7.90 1whkA13 THR 29 HA -0.02 0.43 1.08 -0.75 4.39 5.13 1whkA13 THR 29 HB -0.01 0.02 0.13 -0.04 4.32 4.42 1whkA13 THR 29 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 1whkA13 VAL 30 H -0.03 0.68 0.22 -0.55 8.24 8.55 1whkA13 VAL 30 HA -0.03 0.02 0.45 -0.75 4.13 3.82 1whkA13 VAL 30 HB -0.04 -0.12 0.17 -0.04 2.12 2.09 1whkA13 VAL 30 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.62 1whkA13 VAL 30 HG23 -0.11 0.03 -0.17 -0.04 0.95 0.66 1whkA13 ARG 31 H 0.04 0.33 0.24 -0.55 8.46 8.52 1whkA13 ARG 31 HA 0.10 0.10 1.00 -0.75 4.34 4.79 1whkA13 ARG 31 HB2 0.22 0.21 0.25 -0.04 1.90 2.54 1whkA13 ARG 31 HB3 0.19 -0.05 0.20 -0.04 1.80 2.09 1whkA13 ARG 31 HG2 0.01 0.07 -0.13 -0.04 1.67 1.58 1whkA13 ARG 31 HG3 0.11 -0.07 -0.02 -0.04 1.67 1.65 1whkA13 ARG 31 HD2 0.07 0.02 -0.06 -0.04 3.22 3.20 1whkA13 ARG 31 HD3 0.05 0.01 -0.07 -0.04 3.22 3.17 1whkA13 TYR 32 H 0.19 0.06 0.28 -0.55 8.29 8.28 1whkA13 TYR 32 HA 0.09 0.18 0.82 -0.75 4.56 4.89 1whkA13 TYR 32 HB2 0.24 0.30 -0.01 -0.04 3.06 3.54 1whkA13 TYR 32 HB3 0.21 -0.17 0.10 -0.04 2.98 3.08 1whkA13 TYR 32 HD2 0.14 0.03 -0.01 -0.04 7.15 7.27 1whkA13 TYR 32 HE2 0.15 0.03 -0.03 -0.04 6.85 6.95 1whkA13 VAL 33 H -0.54 0.26 0.10 -0.55 8.24 7.52 1whkA13 VAL 33 HA -0.08 0.23 1.06 -0.75 4.13 4.59 1whkA13 VAL 33 HB -0.16 0.01 0.12 -0.04 2.12 2.05 1whkA13 VAL 33 HG13 -0.10 0.01 -0.03 -0.04 0.97 0.81 1whkA13 VAL 33 HG23 -0.08 -0.03 -0.43 -0.04 0.95 0.37 1whkA13 GLY 34 H -0.04 0.52 0.26 -0.55 8.43 8.63 1whkA13 GLY 34 HA2 -0.06 -0.01 0.37 -0.51 4.01 3.80 1whkA13 GLY 34 HA3 -0.09 0.13 0.56 -0.51 4.01 4.10 1whkA13 PRO 35 HA 0.13 0.31 0.57 -0.51 4.44 4.94 1whkA13 PRO 35 HB2 0.06 0.14 0.11 -0.04 2.28 2.54 1whkA13 PRO 35 HB3 0.04 -0.02 0.10 -0.04 2.02 2.10 1whkA13 PRO 35 HG2 0.08 0.05 -0.00 -0.04 2.03 2.12 1whkA13 PRO 35 HG3 0.04 0.04 0.07 -0.04 2.03 2.13 1whkA13 PRO 35 HD2 0.05 0.13 0.22 -0.04 3.68 4.04 1whkA13 PRO 35 HD3 0.01 0.10 0.19 -0.04 3.65 3.91 1whkA13 THR 36 H 0.05 0.16 0.21 -0.55 8.28 8.16 1whkA13 THR 36 HA 0.07 0.24 0.85 -0.75 4.39 4.79 1whkA13 THR 36 HB -0.82 -0.19 0.14 -0.04 4.32 3.41 1whkA13 THR 36 HG23 -0.54 0.02 -0.23 -0.04 1.22 0.43 1whkA13 ASP 37 H 0.01 0.05 0.18 -0.55 8.40 8.09 1whkA13 ASP 37 HA -0.01 0.27 0.86 -0.75 4.63 5.00 1whkA13 ASP 37 HB2 0.10 -0.04 0.08 -0.04 2.71 2.80 1whkA13 ASP 37 HB3 0.04 0.04 0.05 -0.04 2.70 2.79 1whkA13 PHE 38 H -0.12 -0.07 0.12 -0.55 8.34 7.72 1whkA13 PHE 38 HA -0.01 0.16 0.55 -0.75 4.62 4.56 1whkA13 PHE 38 HB2 -0.06 0.05 0.03 -0.04 3.15 3.12 1whkA13 PHE 38 HB3 -0.05 -0.01 0.05 -0.04 3.06 3.01 1whkA13 PHE 38 HD2 -0.09 0.04 -0.12 -0.04 7.28 7.06 1whkA13 PHE 38 HE2 -0.51 0.03 -0.06 -0.04 7.38 6.80 1whkA13 PHE 38 HZ -1.03 0.01 -0.09 -0.04 7.32 6.18 1whkA13 ALA 39 H -1.01 -0.08 -0.21 -0.55 8.40 6.56 1whkA13 ALA 39 HA -0.00 0.28 0.79 -0.75 4.34 4.65 1whkA13 ALA 39 HB3 -0.04 -0.01 -0.11 -0.04 1.41 1.22 1whkA13 SER 40 H 0.14 0.18 -0.02 -0.55 8.46 8.21 1whkA13 SER 40 HA 0.05 0.22 0.93 -0.75 4.49 4.93 1whkA13 SER 40 HB2 0.05 -0.02 0.14 -0.04 3.95 4.08 1whkA13 SER 40 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 1whkA13 GLY 41 H 0.15 0.24 0.05 -0.55 8.43 8.33 1whkA13 GLY 41 HA2 -0.05 0.09 0.34 -0.51 4.01 3.87 1whkA13 GLY 41 HA3 -0.14 0.10 0.33 -0.51 4.01 3.79 1whkA13 ILE 42 H -0.24 0.15 0.10 -0.55 8.25 7.71 1whkA13 ILE 42 HA -0.05 0.11 0.51 -0.75 4.18 3.99 1whkA13 ILE 42 HB -0.18 -0.05 0.19 -0.04 1.89 1.81 1whkA13 ILE 42 HG12 -0.07 0.04 0.00 -0.04 1.49 1.42 1whkA13 ILE 42 HG13 -0.07 -0.03 -0.08 -0.04 1.21 0.99 1whkA13 ILE 42 HG23 -0.08 0.03 -0.07 -0.04 0.93 0.76 1whkA13 ILE 42 HD13 -0.10 0.01 0.06 -0.04 0.88 0.80 1whkA13 TRP 43 H 0.15 0.51 0.23 -0.55 7.97 8.31 1whkA13 TRP 43 HA -0.03 0.22 0.79 -0.75 4.62 4.84 1whkA13 TRP 43 HB2 -0.12 0.10 -0.06 -0.04 3.23 3.11 1whkA13 TRP 43 HB3 -0.01 -0.12 0.01 -0.04 3.23 3.06 1whkA13 TRP 43 HD1 -0.16 0.20 -0.17 -0.04 7.22 7.05 1whkA13 TRP 43 HE1 -0.16 -0.11 -0.34 -0.04 10.20 9.56 1whkA13 TRP 43 HE3 0.06 -0.06 -0.49 -0.04 7.59 7.07 1whkA13 TRP 43 HZ2 0.05 -0.01 -0.15 -0.04 7.44 7.30 1whkA13 TRP 43 HZ3 0.08 0.14 -0.07 -0.04 7.13 7.23 1whkA13 TRP 43 HH2 0.09 0.02 -0.07 -0.04 7.19 7.19 1whkA13 LEU 44 H 0.31 0.14 0.22 -0.55 8.37 8.51 1whkA13 LEU 44 HA 0.07 0.28 0.97 -0.75 4.35 4.93 1whkA13 LEU 44 HB2 0.04 -0.09 0.06 -0.04 1.64 1.60 1whkA13 LEU 44 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 1whkA13 LEU 44 HG 0.01 0.01 -0.48 -0.04 1.64 1.13 1whkA13 LEU 44 HD13 -0.04 -0.03 -0.24 -0.04 0.93 0.58 1whkA13 LEU 44 HD23 -0.04 0.00 0.06 -0.04 0.89 0.87 1whkA13 GLY 45 H 0.17 0.68 0.29 -0.55 8.43 9.03 1whkA13 GLY 45 HA2 0.22 0.12 0.64 -0.51 4.01 4.47 1whkA13 GLY 45 HA3 0.43 0.03 0.42 -0.51 4.01 4.39 1whkA13 LEU 46 H -0.18 0.50 0.35 -0.55 8.37 8.50 1whkA13 LEU 46 HA -0.16 0.32 0.64 -0.75 4.35 4.39 1whkA13 LEU 46 HB2 -0.14 0.02 0.05 -0.04 1.64 1.52 1whkA13 LEU 46 HB3 -0.12 -0.10 0.02 -0.04 1.64 1.40 1whkA13 LEU 46 HG -0.04 0.01 -0.18 -0.04 1.64 1.39 1whkA13 LEU 46 HD13 -0.02 0.00 -0.19 -0.04 0.93 0.69 1whkA13 LEU 46 HD23 -0.06 0.05 -0.42 -0.04 0.89 0.42 1whkA13 GLU 47 H -0.14 0.14 0.21 -0.55 8.60 8.26 1whkA13 GLU 47 HA -0.19 -0.08 0.71 -0.75 4.29 3.98 1whkA13 GLU 47 HB2 -0.11 0.04 -0.24 -0.04 2.09 1.74 1whkA13 GLU 47 HB3 -0.00 0.02 0.12 -0.04 1.99 2.09 1whkA13 GLU 47 HG2 0.16 -0.15 -0.02 -0.04 2.34 2.28 1whkA13 GLU 47 HG3 0.17 0.12 -0.03 -0.04 2.34 2.56 1whkA13 LEU 48 H -0.02 0.15 -0.02 -0.55 8.37 7.94 1whkA13 LEU 48 HA -0.03 0.10 0.55 -0.75 4.35 4.22 1whkA13 LEU 48 HB2 -0.08 0.31 0.13 -0.04 1.64 1.96 1whkA13 LEU 48 HB3 -0.08 -0.06 0.11 -0.04 1.64 1.57 1whkA13 LEU 48 HG -0.04 -0.21 0.05 -0.04 1.64 1.40 1whkA13 LEU 48 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.71 1whkA13 LEU 48 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.76 1whkA13 ARG 49 H -0.04 0.18 0.11 -0.55 8.46 8.16 1whkA13 ARG 49 HA 0.06 0.19 0.74 -0.75 4.34 4.58 1whkA13 ARG 49 HB2 0.01 0.02 0.05 -0.04 1.90 1.94 1whkA13 ARG 49 HB3 -0.01 0.00 0.12 -0.04 1.80 1.87 1whkA13 ARG 49 HG2 0.04 0.00 0.16 -0.04 1.67 1.84 1whkA13 ARG 49 HG3 0.03 0.01 0.05 -0.04 1.67 1.72 1whkA13 ARG 49 HD2 0.02 -0.01 0.04 -0.04 3.22 3.23 1whkA13 ARG 49 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1whkA13 SER 50 H -0.27 0.23 -0.48 -0.55 8.46 7.40 1whkA13 SER 50 HA -0.40 0.07 0.33 -0.75 4.49 3.74 1whkA13 SER 50 HB2 -0.11 0.07 -0.46 -0.04 3.95 3.41 1whkA13 SER 50 HB3 -0.16 0.04 -0.20 -0.04 3.93 3.56 1whkA13 ALA 51 H -0.32 0.12 0.10 -0.55 8.40 7.76 1whkA13 ALA 51 HA -0.38 0.38 0.71 -0.75 4.34 4.31 1whkA13 ALA 51 HB3 -0.02 -0.00 0.18 -0.04 1.41 1.52 1whkA13 LYS 52 H -0.14 0.32 0.31 -0.55 8.42 8.35 1whkA13 LYS 52 HA -0.04 0.11 0.51 -0.75 4.32 4.15 1whkA13 LYS 52 HB2 -0.09 -0.03 -0.28 -0.04 1.87 1.43 1whkA13 LYS 52 HB3 -0.04 -0.07 0.13 -0.04 1.79 1.77 1whkA13 LYS 52 HG2 -0.05 0.31 0.09 -0.04 1.46 1.77 1whkA13 LYS 52 HG3 -0.05 -0.06 -0.09 -0.04 1.46 1.21 1whkA13 LYS 52 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 1whkA13 LYS 52 HD3 -0.02 -0.03 0.06 -0.04 1.68 1.65 1whkA13 LYS 52 HE2 -0.02 0.04 0.05 -0.04 2.99 3.02 1whkA13 LYS 52 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1whkA13 GLY 53 H 0.00 0.34 -0.06 -0.55 8.43 8.16 1whkA13 GLY 53 HA2 0.02 0.17 0.74 -0.51 4.01 4.44 1whkA13 GLY 53 HA3 0.06 0.03 -0.12 -0.51 4.01 3.46 1whkA13 LYS 54 H 0.05 0.03 0.15 -0.55 8.42 8.10 1whkA13 LYS 54 HA 0.02 0.26 0.94 -0.75 4.32 4.79 1whkA13 LYS 54 HB2 0.01 -0.08 0.12 -0.04 1.87 1.88 1whkA13 LYS 54 HB3 -0.00 0.02 0.03 -0.04 1.79 1.79 1whkA13 LYS 54 HG2 0.02 0.11 -0.23 -0.04 1.46 1.31 1whkA13 LYS 54 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.36 1whkA13 LYS 54 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1whkA13 LYS 54 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1whkA13 LYS 54 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 1whkA13 LYS 54 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1whkA13 ASN 55 H 0.07 -0.01 0.20 -0.55 8.53 8.24 1whkA13 ASN 55 HA -0.01 0.19 0.56 -0.75 4.76 4.75 1whkA13 ASN 55 HB2 0.18 0.15 0.08 -0.04 2.88 3.25 1whkA13 ASN 55 HB3 0.03 -0.19 0.06 -0.04 2.79 2.65 1whkA13 ASN 55 HD21 0.03 -0.08 0.09 -0.04 7.03 7.03 1whkA13 ASN 55 HD22 -0.12 0.05 -0.01 -0.04 7.74 7.62 1whkA13 ASP 56 H -0.04 0.21 0.11 -0.55 8.40 8.13 1whkA13 ASP 56 HA 0.05 0.17 0.80 -0.75 4.63 4.90 1whkA13 ASP 56 HB2 -0.04 0.08 0.18 -0.04 2.71 2.89 1whkA13 ASP 56 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 1whkA13 GLY 57 H -0.05 0.06 -0.13 -0.55 8.43 7.76 1whkA13 GLY 57 HA2 -0.94 -0.00 0.28 -0.51 4.01 2.84 1whkA13 GLY 57 HA3 -0.23 0.23 0.76 -0.51 4.01 4.26 1whkA13 ALA 58 H -0.20 0.18 -0.58 -0.55 8.40 7.25 1whkA13 ALA 58 HA -0.31 0.06 0.95 -0.75 4.34 4.29 1whkA13 ALA 58 HB3 -0.16 0.04 -0.12 -0.04 1.41 1.13 1whkA13 VAL 59 H -0.24 0.60 0.26 -0.55 8.24 8.30 1whkA13 VAL 59 HA -0.16 0.12 0.95 -0.75 4.13 4.29 1whkA13 VAL 59 HB 0.19 0.06 0.22 -0.04 2.12 2.54 1whkA13 VAL 59 HG13 -0.58 -0.01 -0.04 -0.04 0.97 0.29 1whkA13 VAL 59 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.79 1whkA13 GLY 60 H -0.11 0.21 0.07 -0.55 8.43 8.05 1whkA13 GLY 60 HA2 -0.06 0.07 0.34 -0.51 4.01 3.86 1whkA13 GLY 60 HA3 -0.03 0.02 0.52 -0.51 4.01 4.01 1whkA13 ASP 61 H -0.03 0.18 0.21 -0.55 8.40 8.22 1whkA13 ASP 61 HA -0.07 0.21 0.81 -0.75 4.63 4.83 1whkA13 ASP 61 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.71 1whkA13 ASP 61 HB3 -0.04 0.02 0.19 -0.04 2.70 2.83 1whkA13 LYS 62 H -0.13 0.33 -0.42 -0.55 8.42 7.65 1whkA13 LYS 62 HA -0.20 0.10 0.55 -0.75 4.32 4.01 1whkA13 LYS 62 HB2 -0.12 -0.04 -0.32 -0.04 1.87 1.36 1whkA13 LYS 62 HB3 -0.33 -0.05 -0.05 -0.04 1.79 1.32 1whkA13 LYS 62 HG2 -0.28 0.02 0.10 -0.04 1.46 1.25 1whkA13 LYS 62 HG3 -0.13 0.07 0.09 -0.04 1.46 1.45 1whkA13 LYS 62 HD2 -0.07 -0.09 -0.06 -0.04 1.69 1.43 1whkA13 LYS 62 HD3 -0.24 0.05 -0.06 -0.04 1.68 1.39 1whkA13 LYS 62 HE2 0.01 0.00 -0.03 -0.04 2.99 2.92 1whkA13 LYS 62 HE3 -0.07 0.02 0.01 -0.04 2.99 2.90 1whkA13 ARG 63 H -0.33 0.24 0.14 -0.55 8.46 7.95 1whkA13 ARG 63 HA -0.48 -0.03 1.15 -0.75 4.34 4.23 1whkA13 ARG 63 HB2 -0.32 0.31 0.04 -0.04 1.90 1.89 1whkA13 ARG 63 HB3 -0.25 -0.08 -0.05 -0.04 1.80 1.38 1whkA13 ARG 63 HG2 -0.25 -0.01 0.02 -0.04 1.67 1.40 1whkA13 ARG 63 HG3 -0.18 0.05 -0.17 -0.04 1.67 1.33 1whkA13 ARG 63 HD2 -0.13 0.04 -0.07 -0.04 3.22 3.01 1whkA13 ARG 63 HD3 -0.17 -0.06 -0.07 -0.04 3.22 2.88 1whkA13 TYR 64 H -0.38 0.29 0.31 -0.55 8.29 7.95 1whkA13 TYR 64 HA -0.26 0.23 0.91 -0.75 4.56 4.68 1whkA13 TYR 64 HB2 0.35 -0.00 0.03 -0.04 3.06 3.40 1whkA13 TYR 64 HB3 0.20 -0.04 0.11 -0.04 2.98 3.21 1whkA13 TYR 64 HD2 -0.15 0.02 -0.06 -0.04 7.15 6.93 1whkA13 TYR 64 HE2 0.12 0.02 -0.04 -0.04 6.85 6.92 1whkA13 PHE 65 H -0.41 0.29 0.25 -0.55 8.34 7.91 1whkA13 PHE 65 HA 0.04 0.12 0.50 -0.75 4.62 4.53 1whkA13 PHE 65 HB2 0.07 0.05 -0.01 -0.04 3.15 3.21 1whkA13 PHE 65 HB3 0.10 0.18 -0.05 -0.04 3.06 3.24 1whkA13 PHE 65 HD2 0.13 -0.01 -0.33 -0.04 7.28 7.03 1whkA13 PHE 65 HE2 0.11 -0.11 -0.10 -0.04 7.38 7.23 1whkA13 PHE 65 HZ 0.06 -0.09 -0.33 -0.04 7.32 6.92 1whkA13 THR 66 H 0.17 0.21 0.14 -0.55 8.28 8.25 1whkA13 THR 66 HA -0.02 0.17 0.96 -0.75 4.39 4.74 1whkA13 THR 66 HB 0.04 0.02 0.06 -0.04 4.32 4.39 1whkA13 THR 66 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 1whkA13 CYS 67 H -0.01 0.33 0.18 -0.55 8.50 8.45 1whkA13 CYS 67 HA -0.03 0.08 0.34 -0.75 4.58 4.21 1whkA13 CYS 67 HB2 0.11 -0.05 0.08 -0.04 2.97 3.06 1whkA13 CYS 67 HB3 0.19 0.25 0.03 -0.04 2.97 3.39 1whkA13 LYS 68 H -0.66 0.11 0.03 -0.55 8.42 7.35 1whkA13 LYS 68 HA -0.24 0.14 0.54 -0.75 4.32 4.00 1whkA13 LYS 68 HB2 -1.80 -0.04 0.01 -0.04 1.87 -0.00 1whkA13 LYS 68 HB3 -0.53 0.14 -0.03 -0.04 1.79 1.33 1whkA13 LYS 68 HG2 -0.21 0.03 0.04 -0.04 1.46 1.28 1whkA13 LYS 68 HG3 -0.31 -0.04 -0.03 -0.04 1.46 1.03 1whkA13 LYS 68 HD2 -0.17 0.00 -0.03 -0.04 1.69 1.46 1whkA13 LYS 68 HD3 -0.09 0.02 0.01 -0.04 1.68 1.58 1whkA13 LYS 68 HE2 -0.09 -0.02 -0.03 -0.04 2.99 2.81 1whkA13 LYS 68 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 1whkA13 PRO 69 HA 0.02 -0.03 0.40 -0.51 4.44 4.32 1whkA13 PRO 69 HB2 0.05 0.04 0.08 -0.04 2.28 2.41 1whkA13 PRO 69 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1whkA13 PRO 69 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1whkA13 PRO 69 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 1whkA13 PRO 69 HD2 -0.09 0.10 0.16 -0.04 3.68 3.81 1whkA13 PRO 69 HD3 -0.10 0.13 0.22 -0.04 3.65 3.85 1whkA13 ASN 70 H 0.09 0.20 0.21 -0.55 8.53 8.48 1whkA13 ASN 70 HA 0.11 0.09 0.02 -0.75 4.76 4.22 1whkA13 ASN 70 HB2 0.10 0.08 -0.33 -0.04 2.88 2.68 1whkA13 ASN 70 HB3 0.07 -0.11 0.24 -0.04 2.79 2.95 1whkA13 ASN 70 HD21 0.03 -0.05 -0.00 -0.04 7.03 6.97 1whkA13 ASN 70 HD22 0.02 -0.06 0.04 -0.04 7.74 7.71 1whkA13 TYR 71 H 0.26 0.12 -0.03 -0.55 8.29 8.09 1whkA13 TYR 71 HA 0.03 0.25 0.94 -0.75 4.56 5.02 1whkA13 TYR 71 HB2 0.08 0.22 -0.07 -0.04 3.06 3.25 1whkA13 TYR 71 HB3 0.06 0.01 -0.08 -0.04 2.98 2.94 1whkA13 TYR 71 HD2 0.03 0.18 -0.59 -0.04 7.15 6.72 1whkA13 TYR 71 HE2 0.02 0.05 -0.16 -0.04 6.85 6.72 1whkA13 GLY 72 H 0.33 0.08 0.04 -0.55 8.43 8.34 1whkA13 GLY 72 HA2 -0.05 -0.09 0.71 -0.51 4.01 4.08 1whkA13 GLY 72 HA3 -0.09 0.24 0.36 -0.51 4.01 4.01 1whkA13 VAL 73 H -0.19 0.20 0.02 -0.55 8.24 7.72 1whkA13 VAL 73 HA 0.11 0.06 0.85 -0.75 4.13 4.40 1whkA13 VAL 73 HB 0.06 -0.03 0.10 -0.04 2.12 2.20 1whkA13 VAL 73 HG13 0.04 0.04 -0.09 -0.04 0.97 0.91 1whkA13 VAL 73 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.77 1whkA13 LEU 74 H 0.10 0.19 0.14 -0.55 8.37 8.25 1whkA13 LEU 74 HA 0.16 0.38 1.09 -0.75 4.35 5.23 1whkA13 LEU 74 HB2 0.03 -0.05 0.08 -0.04 1.64 1.65 1whkA13 LEU 74 HB3 0.15 0.00 -0.04 -0.04 1.64 1.71 1whkA13 LEU 74 HG 0.24 0.18 -0.05 -0.04 1.64 1.97 1whkA13 LEU 74 HD13 0.29 -0.01 -0.22 -0.04 0.93 0.95 1whkA13 LEU 74 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 1whkA13 VAL 75 H 0.22 0.35 0.26 -0.55 8.24 8.52 1whkA13 VAL 75 HA 0.34 0.18 0.80 -0.75 4.13 4.70 1whkA13 VAL 75 HB 0.05 0.03 0.02 -0.04 2.12 2.17 1whkA13 VAL 75 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.85 1whkA13 VAL 75 HG23 0.05 0.00 -0.22 -0.04 0.95 0.74 1whkA13 ARG 76 H -0.09 0.13 0.13 -0.55 8.46 8.09 1whkA13 ARG 76 HA -0.19 0.34 0.87 -0.75 4.34 4.61 1whkA13 ARG 76 HB2 -0.24 -0.09 0.08 -0.04 1.90 1.60 1whkA13 ARG 76 HB3 -0.30 0.04 0.15 -0.04 1.80 1.65 1whkA13 ARG 76 HG2 -0.98 0.27 -0.02 -0.04 1.67 0.90 1whkA13 ARG 76 HG3 -0.98 -0.15 -0.14 -0.04 1.67 0.36 1whkA13 ARG 76 HD2 -0.56 -0.00 -0.03 -0.04 3.22 2.59 1whkA13 ARG 76 HD3 -0.34 -0.02 0.00 -0.04 3.22 2.82 1whkA13 PRO 77 HA -0.02 0.13 0.36 -0.51 4.44 4.39 1whkA13 PRO 77 HB2 -0.04 -0.06 0.13 -0.04 2.28 2.27 1whkA13 PRO 77 HB3 -0.01 0.27 0.14 -0.04 2.02 2.38 1whkA13 PRO 77 HG2 -0.07 0.01 0.06 -0.04 2.03 1.98 1whkA13 PRO 77 HG3 -0.06 0.04 0.04 -0.04 2.03 2.00 1whkA13 PRO 77 HD2 -0.16 0.10 0.21 -0.04 3.68 3.79 1whkA13 PRO 77 HD3 -0.10 0.21 0.06 -0.04 3.65 3.77 1whkA13 SER 78 H -0.08 0.11 -0.14 -0.55 8.46 7.80 1whkA13 SER 78 HA -0.02 0.11 0.35 -0.75 4.49 4.17 1whkA13 SER 78 HB2 -0.07 0.00 -0.06 -0.04 3.95 3.78 1whkA13 SER 78 HB3 -0.04 0.04 0.09 -0.04 3.93 3.97 1whkA13 ARG 79 H -0.06 0.26 -0.77 -0.55 8.46 7.34 1whkA13 ARG 79 HA -0.02 0.11 0.66 -0.75 4.34 4.34 1whkA13 ARG 79 HB2 -0.02 0.04 0.10 -0.04 1.90 1.98 1whkA13 ARG 79 HB3 -0.00 -0.05 0.13 -0.04 1.80 1.84 1whkA13 ARG 79 HG2 -0.08 -0.05 -0.13 -0.04 1.67 1.37 1whkA13 ARG 79 HG3 -0.12 -0.22 0.10 -0.04 1.67 1.39 1whkA13 ARG 79 HD2 -0.02 0.07 0.00 -0.04 3.22 3.23 1whkA13 ARG 79 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.12 1whkA13 VAL 80 H -0.00 0.59 -0.17 -0.55 8.24 8.10 1whkA13 VAL 80 HA 0.02 0.15 0.96 -0.75 4.13 4.52 1whkA13 VAL 80 HB 0.02 -0.04 -0.21 -0.04 2.12 1.85 1whkA13 VAL 80 HG13 0.01 -0.03 -0.40 -0.04 0.97 0.51 1whkA13 VAL 80 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 1whkA13 THR 81 H 0.05 0.47 0.22 -0.55 8.28 8.47 1whkA13 THR 81 HA 0.14 0.16 0.96 -0.75 4.39 4.89 1whkA13 THR 81 HB 0.03 0.01 0.01 -0.04 4.32 4.33 1whkA13 THR 81 HG23 -0.02 -0.00 -0.06 -0.04 1.22 1.10 1whkA13 TYR 82 H 0.08 0.01 0.18 -0.55 8.29 8.01 1whkA13 TYR 82 HA -0.00 0.13 0.91 -0.75 4.56 4.84 1whkA13 TYR 82 HB2 0.01 0.23 0.17 -0.04 3.06 3.42 1whkA13 TYR 82 HB3 0.00 -0.11 -0.02 -0.04 2.98 2.81 1whkA13 TYR 82 HD2 0.00 0.06 -0.09 -0.04 7.15 7.08 1whkA13 TYR 82 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77 1whkA13 ARG 83 H -1.21 -0.08 0.15 -0.55 8.46 6.76 1whkA13 ARG 83 HA -0.52 -0.13 0.42 -0.75 4.34 3.36 1whkA13 ARG 83 HB2 -0.16 -0.13 -0.28 -0.04 1.90 1.29 1whkA13 ARG 83 HB3 -0.12 0.29 0.15 -0.04 1.80 2.07 1whkA13 ARG 83 HG2 -0.09 0.05 -0.02 -0.04 1.67 1.57 1whkA13 ARG 83 HG3 -0.13 0.04 0.01 -0.04 1.67 1.55 1whkA13 ARG 83 HD2 -0.20 -0.09 0.09 -0.04 3.22 2.98 1whkA13 ARG 83 HD3 -0.12 0.00 0.01 -0.04 3.22 3.07 1whkA13 GLY 84 H -0.22 -0.03 0.09 -0.55 8.43 7.72 1whkA13 GLY 84 HA2 -0.00 0.18 0.66 -0.51 4.01 4.34 1whkA13 GLY 84 HA3 -0.03 -0.14 0.40 -0.51 4.01 3.74 1whkA13 ILE 85 H -0.02 -0.04 0.13 -0.55 8.25 7.77 1whkA13 ILE 85 HA -0.01 0.07 0.36 -0.75 4.18 3.84 1whkA13 ILE 85 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 1whkA13 ILE 85 HG12 -0.01 -0.03 0.08 -0.04 1.49 1.49 1whkA13 ILE 85 HG13 -0.03 -0.01 -0.01 -0.04 1.21 1.12 1whkA13 ILE 85 HG23 -0.00 0.01 0.05 -0.04 0.93 0.95 1whkA13 ILE 85 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 1whkA13 SER 86 H -0.01 0.02 0.09 -0.55 8.46 8.01 1whkA13 SER 86 HA -0.01 -0.06 0.42 -0.75 4.49 4.08 1whkA13 SER 86 HB2 -0.02 -0.11 -0.26 -0.04 3.95 3.53 1whkA13 SER 86 HB3 -0.03 0.14 0.09 -0.04 3.93 4.09 1whkA13 GLY 87 H -0.01 0.09 0.16 -0.55 8.43 8.12 1whkA13 GLY 87 HA2 -0.02 -0.00 0.26 -0.51 4.01 3.75 1whkA13 GLY 87 HA3 -0.02 0.34 0.73 -0.51 4.01 4.56 1whkA13 PRO 88 HA -0.00 -0.03 0.47 -0.51 4.44 4.37 1whkA13 PRO 88 HB2 -0.00 0.05 0.04 -0.04 2.28 2.32 1whkA13 PRO 88 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1whkA13 PRO 88 HG2 0.00 0.07 0.15 -0.04 2.03 2.21 1whkA13 PRO 88 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 1whkA13 PRO 88 HD2 -0.01 0.23 0.19 -0.04 3.68 4.05 1whkA13 PRO 88 HD3 -0.01 0.09 0.16 -0.04 3.65 3.85 1whkA13 SER 89 H -0.00 -0.02 0.28 -0.55 8.46 8.17 1whkA13 SER 89 HA 0.00 0.26 0.86 -0.75 4.49 4.86 1whkA13 SER 89 HB2 -0.00 0.07 -0.16 -0.04 3.95 3.81 1whkA13 SER 89 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.87 1whkA13 SER 90 H -0.00 0.05 0.22 -0.55 8.46 8.18 1whkA13 SER 90 HA -0.00 0.20 0.68 -0.75 4.49 4.62 1whkA13 SER 90 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 1whkA13 SER 90 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 1whkA13 GLY 91 H -0.00 -0.05 -0.03 -0.55 8.43 7.80 1whkA13 GLY 91 HA2 -0.00 0.06 0.08 -0.51 4.01 3.63 1whkA13 GLY 91 HA3 -0.00 0.31 0.69 -0.51 4.01 4.50