============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 31 1.000 -2.198 -5.286 6.082 -99.200 -91.000 TYR 43 0.840 5.619 -11.225 1.987 -99.200 -91.000 PHE 44 1.000 -0.519 -7.360 -4.047 -99.200 -91.000 TRP 56 1.040 -6.929 -1.635 -0.523 -99.200 -91.000 TRP6 56 1.020 -5.539 -2.133 1.317 -99.200 -91.000 PHE 60 1.000 -8.325 -10.489 -1.497 -99.200 -91.000 PHE 68 1.000 -5.027 0.733 12.552 -99.200 -91.000 HIS 78 0.900 5.273 -7.357 -5.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whmA2 GLY 1 HA2 -0.00 -0.03 0.18 -0.51 4.01 3.65 1whmA2 GLY 1 HA3 -0.00 -0.04 0.22 -0.51 4.01 3.68 1whmA2 SER 2 H -0.00 0.14 0.12 -0.55 8.46 8.17 1whmA2 SER 2 HA -0.00 0.21 0.91 -0.75 4.49 4.85 1whmA2 SER 2 HB2 -0.01 0.04 -0.07 -0.04 3.95 3.87 1whmA2 SER 2 HB3 -0.00 -0.03 0.00 -0.04 3.93 3.86 1whmA2 SER 3 H -0.01 0.32 0.23 -0.55 8.46 8.45 1whmA2 SER 3 HA 0.00 0.14 0.61 -0.75 4.49 4.49 1whmA2 SER 3 HB2 0.00 0.16 -0.21 -0.04 3.95 3.87 1whmA2 SER 3 HB3 0.00 0.00 -0.08 -0.04 3.93 3.82 1whmA2 GLY 4 H 0.01 0.18 0.09 -0.55 8.43 8.16 1whmA2 GLY 4 HA2 -0.00 0.27 0.88 -0.51 4.01 4.64 1whmA2 GLY 4 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1whmA2 SER 5 H 0.01 0.07 -0.34 -0.55 8.46 7.65 1whmA2 SER 5 HA 0.05 0.16 0.49 -0.75 4.49 4.43 1whmA2 SER 5 HB2 0.03 -0.01 0.18 -0.04 3.95 4.11 1whmA2 SER 5 HB3 0.03 0.10 -0.13 -0.04 3.93 3.89 1whmA2 SER 6 H 0.01 0.28 -0.03 -0.55 8.46 8.17 1whmA2 SER 6 HA 0.01 0.09 0.66 -0.75 4.49 4.50 1whmA2 SER 6 HB2 0.01 -0.13 -0.26 -0.04 3.95 3.53 1whmA2 SER 6 HB3 0.00 0.06 -0.07 -0.04 3.93 3.88 1whmA2 GLY 7 H -0.00 0.08 0.06 -0.55 8.43 8.02 1whmA2 GLY 7 HA2 -0.01 0.02 0.41 -0.51 4.01 3.92 1whmA2 GLY 7 HA3 -0.02 0.13 0.57 -0.51 4.01 4.18 1whmA2 PRO 8 HA -0.09 0.05 0.35 -0.51 4.44 4.24 1whmA2 PRO 8 HB2 -0.05 -0.03 -0.02 -0.04 2.28 2.14 1whmA2 PRO 8 HB3 -0.04 0.26 0.14 -0.04 2.02 2.34 1whmA2 PRO 8 HG2 -0.03 0.09 0.03 -0.04 2.03 2.07 1whmA2 PRO 8 HG3 -0.05 0.01 0.13 -0.04 2.03 2.09 1whmA2 PRO 8 HD2 -0.02 0.07 0.22 -0.04 3.68 3.90 1whmA2 PRO 8 HD3 -0.02 0.05 0.20 -0.04 3.65 3.84 1whmA2 PRO 9 HA -0.09 0.12 0.39 -0.51 4.44 4.35 1whmA2 PRO 9 HB2 -0.10 0.03 -0.05 -0.04 2.28 2.12 1whmA2 PRO 9 HB3 -0.16 0.04 0.08 -0.04 2.02 1.94 1whmA2 PRO 9 HG2 -0.12 -0.06 0.10 -0.04 2.03 1.90 1whmA2 PRO 9 HG3 -0.30 0.04 0.05 -0.04 2.03 1.78 1whmA2 PRO 9 HD2 -0.14 0.08 0.13 -0.04 3.68 3.71 1whmA2 PRO 9 HD3 -0.37 0.16 0.13 -0.04 3.65 3.53 1whmA2 LEU 10 H -0.06 0.06 -0.08 -0.55 8.37 7.74 1whmA2 LEU 10 HA -0.03 0.09 0.51 -0.75 4.35 4.18 1whmA2 LEU 10 HB2 -0.02 -0.02 0.02 -0.04 1.64 1.58 1whmA2 LEU 10 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.47 1whmA2 LEU 10 HG -0.00 0.12 -0.20 -0.04 1.64 1.52 1whmA2 LEU 10 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1whmA2 LEU 10 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 1whmA2 GLU 11 H -0.01 0.13 0.10 -0.55 8.60 8.27 1whmA2 GLU 11 HA -0.01 0.07 0.40 -0.75 4.29 4.00 1whmA2 GLU 11 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.09 1whmA2 GLU 11 HB3 -0.00 0.10 -0.06 -0.04 1.99 1.98 1whmA2 GLU 11 HG2 -0.01 0.01 0.00 -0.04 2.34 2.30 1whmA2 GLU 11 HG3 -0.02 0.08 0.02 -0.04 2.34 2.38 1whmA2 ILE 12 H 0.00 0.14 0.12 -0.55 8.25 7.97 1whmA2 ILE 12 HA 0.03 -0.05 0.29 -0.75 4.18 3.70 1whmA2 ILE 12 HB 0.02 0.02 0.00 -0.04 1.89 1.89 1whmA2 ILE 12 HG12 0.00 0.06 0.07 -0.04 1.49 1.59 1whmA2 ILE 12 HG13 0.02 0.02 0.01 -0.04 1.21 1.23 1whmA2 ILE 12 HG23 0.05 -0.00 -0.08 -0.04 0.93 0.85 1whmA2 ILE 12 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.60 1whmA2 ASN 13 H 0.03 0.23 -0.06 -0.55 8.53 8.19 1whmA2 ASN 13 HA 0.01 0.12 0.39 -0.75 4.76 4.53 1whmA2 ASN 13 HB2 0.00 0.10 -0.39 -0.04 2.88 2.54 1whmA2 ASN 13 HB3 -0.00 -0.01 0.26 -0.04 2.79 2.99 1whmA2 ASN 13 HD21 -0.02 0.00 0.05 -0.04 7.03 7.03 1whmA2 ASN 13 HD22 -0.04 -0.02 0.03 -0.04 7.74 7.66 1whmA2 SER 14 H 0.02 0.01 -0.17 -0.55 8.46 7.78 1whmA2 SER 14 HA 0.01 0.21 0.90 -0.75 4.49 4.85 1whmA2 SER 14 HB2 0.01 0.09 -0.08 -0.04 3.95 3.93 1whmA2 SER 14 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 1whmA2 ARG 15 H 0.01 0.15 0.15 -0.55 8.46 8.21 1whmA2 ARG 15 HA 0.02 0.28 0.86 -0.75 4.34 4.74 1whmA2 ARG 15 HB2 0.01 -0.03 0.20 -0.04 1.90 2.03 1whmA2 ARG 15 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1whmA2 ARG 15 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 1whmA2 ARG 15 HG3 0.01 -0.02 0.01 -0.04 1.67 1.62 1whmA2 ARG 15 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 1whmA2 ARG 15 HD3 0.02 0.18 -0.12 -0.04 3.22 3.25 1whmA2 VAL 16 H 0.02 0.82 0.30 -0.55 8.24 8.82 1whmA2 VAL 16 HA 0.01 0.17 0.75 -0.75 4.13 4.31 1whmA2 VAL 16 HB 0.01 0.03 -0.24 -0.04 2.12 1.87 1whmA2 VAL 16 HG13 0.01 0.02 -0.29 -0.04 0.97 0.66 1whmA2 VAL 16 HG23 0.02 -0.00 -0.30 -0.04 0.95 0.63 1whmA2 SER 17 H 0.01 0.69 0.11 -0.55 8.46 8.72 1whmA2 SER 17 HA 0.02 0.22 0.73 -0.75 4.49 4.70 1whmA2 SER 17 HB2 0.01 0.02 -0.04 -0.04 3.95 3.89 1whmA2 SER 17 HB3 0.01 -0.14 -0.31 -0.04 3.93 3.44 1whmA2 LEU 18 H 0.01 0.22 0.27 -0.55 8.37 8.33 1whmA2 LEU 18 HA 0.01 0.25 0.79 -0.75 4.35 4.65 1whmA2 LEU 18 HB2 0.02 0.07 -0.08 -0.04 1.64 1.61 1whmA2 LEU 18 HB3 0.02 -0.01 -0.17 -0.04 1.64 1.44 1whmA2 LEU 18 HG 0.02 0.06 -0.19 -0.04 1.64 1.49 1whmA2 LEU 18 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 1whmA2 LEU 18 HD23 0.01 0.03 -0.29 -0.04 0.89 0.59 1whmA2 LYS 19 H 0.00 0.44 0.12 -0.55 8.42 8.43 1whmA2 LYS 19 HA 0.00 0.12 0.62 -0.75 4.32 4.31 1whmA2 LYS 19 HB2 -0.00 0.12 0.11 -0.04 1.87 2.05 1whmA2 LYS 19 HB3 -0.00 -0.09 0.24 -0.04 1.79 1.90 1whmA2 LYS 19 HG2 -0.00 -0.04 -0.10 -0.04 1.46 1.27 1whmA2 LYS 19 HG3 -0.00 0.05 -0.20 -0.04 1.46 1.26 1whmA2 LYS 19 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.65 1whmA2 LYS 19 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1whmA2 LYS 19 HE2 -0.00 -0.02 -0.17 -0.04 2.99 2.76 1whmA2 LYS 19 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1whmA2 VAL 20 H 0.01 0.56 0.36 -0.55 8.24 8.62 1whmA2 VAL 20 HA 0.01 0.09 0.84 -0.75 4.13 4.32 1whmA2 VAL 20 HB 0.02 -0.02 -0.02 -0.04 2.12 2.06 1whmA2 VAL 20 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 1whmA2 VAL 20 HG23 0.01 0.05 -0.01 -0.04 0.95 0.97 1whmA2 GLY 21 H 0.01 0.19 0.11 -0.55 8.43 8.20 1whmA2 GLY 21 HA2 0.01 0.03 0.37 -0.51 4.01 3.90 1whmA2 GLY 21 HA3 0.01 0.01 0.46 -0.51 4.01 3.97 1whmA2 GLU 22 H 0.01 0.18 0.26 -0.55 8.60 8.50 1whmA2 GLU 22 HA 0.00 0.21 0.83 -0.75 4.29 4.58 1whmA2 GLU 22 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 1whmA2 GLU 22 HB3 0.00 -0.00 0.22 -0.04 1.99 2.16 1whmA2 GLU 22 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 1whmA2 GLU 22 HG3 0.00 -0.05 -0.33 -0.04 2.34 1.93 1whmA2 THR 23 H 0.01 0.50 -0.10 -0.55 8.28 8.13 1whmA2 THR 23 HA 0.00 0.09 0.58 -0.75 4.39 4.32 1whmA2 THR 23 HB 0.01 0.07 -0.04 -0.04 4.32 4.32 1whmA2 THR 23 HG23 0.01 0.01 -0.04 -0.04 1.22 1.15 1whmA2 ILE 24 H 0.01 0.13 0.19 -0.55 8.25 8.03 1whmA2 ILE 24 HA 0.01 0.36 1.04 -0.75 4.18 4.84 1whmA2 ILE 24 HB 0.01 -0.03 -0.00 -0.04 1.89 1.83 1whmA2 ILE 24 HG12 0.00 -0.07 -0.03 -0.04 1.49 1.36 1whmA2 ILE 24 HG13 0.00 0.04 -0.07 -0.04 1.21 1.14 1whmA2 ILE 24 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.74 1whmA2 ILE 24 HD13 0.00 0.02 -0.29 -0.04 0.88 0.58 1whmA2 GLU 25 H 0.01 0.41 0.35 -0.55 8.60 8.82 1whmA2 GLU 25 HA 0.01 0.11 0.94 -0.75 4.29 4.60 1whmA2 GLU 25 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 1whmA2 GLU 25 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 1whmA2 GLU 25 HG2 0.01 0.14 -0.17 -0.04 2.34 2.29 1whmA2 GLU 25 HG3 0.02 -0.00 -0.07 -0.04 2.34 2.25 1whmA2 SER 26 H 0.01 0.12 0.13 -0.55 8.46 8.19 1whmA2 SER 26 HA 0.01 0.03 0.31 -0.75 4.49 4.09 1whmA2 SER 26 HB2 0.01 -0.04 0.11 -0.04 3.95 4.00 1whmA2 SER 26 HB3 0.01 0.06 -0.03 -0.04 3.93 3.93 1whmA2 GLY 27 H 0.02 0.22 0.03 -0.55 8.43 8.16 1whmA2 GLY 27 HA2 0.03 -0.01 0.46 -0.51 4.01 3.98 1whmA2 GLY 27 HA3 0.03 0.04 0.19 -0.51 4.01 3.76 1whmA2 THR 28 H 0.04 0.35 -0.03 -0.55 8.28 8.10 1whmA2 THR 28 HA 0.03 0.35 1.11 -0.75 4.39 5.13 1whmA2 THR 28 HB 0.04 -0.04 0.02 -0.04 4.32 4.29 1whmA2 THR 28 HG23 0.02 -0.04 -0.08 -0.04 1.22 1.07 1whmA2 VAL 29 H 0.03 0.46 0.31 -0.55 8.24 8.49 1whmA2 VAL 29 HA 0.07 0.19 0.79 -0.75 4.13 4.43 1whmA2 VAL 29 HB 0.03 -0.24 0.18 -0.04 2.12 2.04 1whmA2 VAL 29 HG13 0.05 0.02 -0.26 -0.04 0.97 0.73 1whmA2 VAL 29 HG23 0.03 0.10 -0.13 -0.04 0.95 0.90 1whmA2 ILE 30 H 0.13 0.16 0.22 -0.55 8.25 8.21 1whmA2 ILE 30 HA 0.11 0.08 0.68 -0.75 4.18 4.30 1whmA2 ILE 30 HB 0.23 -0.04 -0.01 -0.04 1.89 2.03 1whmA2 ILE 30 HG12 0.19 0.22 0.04 -0.04 1.49 1.89 1whmA2 ILE 30 HG13 0.31 -0.07 0.07 -0.04 1.21 1.47 1whmA2 ILE 30 HG23 0.08 0.02 -0.16 -0.04 0.93 0.83 1whmA2 ILE 30 HD13 0.20 -0.02 -0.16 -0.04 0.88 0.86 1whmA2 PHE 31 H 0.28 0.26 0.29 -0.55 8.34 8.61 1whmA2 PHE 31 HA 0.13 0.24 0.98 -0.75 4.62 5.21 1whmA2 PHE 31 HB2 0.23 -0.00 -0.08 -0.04 3.15 3.25 1whmA2 PHE 31 HB3 0.25 -0.12 0.13 -0.04 3.06 3.28 1whmA2 PHE 31 HD2 0.17 -0.02 -0.09 -0.04 7.28 7.30 1whmA2 PHE 31 HE2 0.08 0.04 -0.09 -0.04 7.38 7.38 1whmA2 PHE 31 HZ 0.06 0.01 -0.07 -0.04 7.32 7.28 1whmA2 CYS 32 H -0.35 0.26 0.07 -0.55 8.50 7.93 1whmA2 CYS 32 HA -0.07 0.22 0.99 -0.75 4.58 4.97 1whmA2 CYS 32 HB2 -0.02 -0.04 -0.19 -0.04 2.97 2.68 1whmA2 CYS 32 HB3 -0.06 0.04 0.12 -0.04 2.97 3.03 1whmA2 ASP 33 H -0.11 0.66 0.23 -0.55 8.40 8.63 1whmA2 ASP 33 HA 0.14 0.05 0.39 -0.75 4.63 4.46 1whmA2 ASP 33 HB2 -0.51 -0.08 -0.44 -0.04 2.71 1.65 1whmA2 ASP 33 HB3 -0.17 0.10 0.07 -0.04 2.70 2.65 1whmA2 VAL 34 H -0.19 0.10 0.14 -0.55 8.24 7.74 1whmA2 VAL 34 HA -0.24 0.08 0.73 -0.75 4.13 3.95 1whmA2 VAL 34 HB -0.24 -0.08 0.14 -0.04 2.12 1.89 1whmA2 VAL 34 HG13 -0.93 0.09 0.15 -0.04 0.97 0.24 1whmA2 VAL 34 HG23 -0.16 -0.01 -0.05 -0.04 0.95 0.69 1whmA2 LEU 35 H -0.17 0.23 0.01 -0.55 8.37 7.89 1whmA2 LEU 35 HA -0.23 0.25 0.84 -0.75 4.35 4.46 1whmA2 LEU 35 HB2 -0.48 0.00 -0.09 -0.04 1.64 1.03 1whmA2 LEU 35 HB3 -0.82 0.05 -0.00 -0.04 1.64 0.83 1whmA2 LEU 35 HG -0.24 -0.10 -0.18 -0.04 1.64 1.08 1whmA2 LEU 35 HD13 -1.20 0.00 -0.08 -0.04 0.93 -0.39 1whmA2 LEU 35 HD23 -0.15 0.07 -0.31 -0.04 0.89 0.46 1whmA2 PRO 36 HA -0.08 -0.01 0.37 -0.51 4.44 4.21 1whmA2 PRO 36 HB2 0.07 0.06 0.05 -0.04 2.28 2.41 1whmA2 PRO 36 HB3 0.02 0.04 0.06 -0.04 2.02 2.11 1whmA2 PRO 36 HG2 0.01 0.06 0.05 -0.04 2.03 2.10 1whmA2 PRO 36 HG3 -0.05 0.06 0.04 -0.04 2.03 2.05 1whmA2 PRO 36 HD2 -0.95 0.10 0.12 -0.04 3.68 2.92 1whmA2 PRO 36 HD3 -0.23 0.19 0.15 -0.04 3.65 3.72 1whmA2 GLY 37 H -0.03 0.13 0.21 -0.55 8.43 8.19 1whmA2 GLY 37 HA2 0.00 -0.01 0.38 -0.51 4.01 3.88 1whmA2 GLY 37 HA3 0.04 0.11 0.42 -0.51 4.01 4.07 1whmA2 LYS 38 H -0.08 0.36 -0.24 -0.55 8.42 7.91 1whmA2 LYS 38 HA -0.00 0.11 0.61 -0.75 4.32 4.28 1whmA2 LYS 38 HB2 -0.20 0.06 -0.30 -0.04 1.87 1.39 1whmA2 LYS 38 HB3 -0.06 -0.10 0.16 -0.04 1.79 1.74 1whmA2 LYS 38 HG2 0.04 -0.06 0.06 -0.04 1.46 1.46 1whmA2 LYS 38 HG3 0.04 0.30 -0.18 -0.04 1.46 1.59 1whmA2 LYS 38 HD2 0.18 0.08 -0.12 -0.04 1.69 1.79 1whmA2 LYS 38 HD3 -0.12 -0.08 -0.06 -0.04 1.68 1.38 1whmA2 LYS 38 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.96 1whmA2 LYS 38 HE3 0.09 0.02 -0.00 -0.04 2.99 3.06 1whmA2 GLU 39 H -0.05 0.12 0.09 -0.55 8.60 8.22 1whmA2 GLU 39 HA -0.15 0.13 0.68 -0.75 4.29 4.20 1whmA2 GLU 39 HB2 -0.04 0.02 0.06 -0.04 2.09 2.08 1whmA2 GLU 39 HB3 -0.11 0.09 0.11 -0.04 1.99 2.04 1whmA2 GLU 39 HG2 -0.11 0.03 0.00 -0.04 2.34 2.22 1whmA2 GLU 39 HG3 -0.07 -0.17 0.13 -0.04 2.34 2.20 1whmA2 SER 40 H -0.01 0.01 -0.05 -0.55 8.46 7.86 1whmA2 SER 40 HA 0.02 0.14 0.39 -0.75 4.49 4.28 1whmA2 SER 40 HB2 0.02 -0.04 0.02 -0.04 3.95 3.91 1whmA2 SER 40 HB3 0.02 0.07 -0.00 -0.04 3.93 3.98 1whmA2 LEU 41 H 0.04 -0.04 -0.55 -0.55 8.37 7.27 1whmA2 LEU 41 HA 0.09 0.05 0.33 -0.75 4.35 4.07 1whmA2 LEU 41 HB2 0.15 0.17 0.04 -0.04 1.64 1.97 1whmA2 LEU 41 HB3 0.25 -0.03 -0.09 -0.04 1.64 1.73 1whmA2 LEU 41 HG 0.09 -0.05 0.00 -0.04 1.64 1.64 1whmA2 LEU 41 HD13 0.16 0.01 0.02 -0.04 0.93 1.07 1whmA2 LEU 41 HD23 0.13 0.01 0.01 -0.04 0.89 0.99 1whmA2 GLY 42 H 0.02 0.20 -0.22 -0.55 8.43 7.89 1whmA2 GLY 42 HA2 0.12 0.13 0.23 -0.51 4.01 3.98 1whmA2 GLY 42 HA3 0.10 -0.03 0.52 -0.51 4.01 4.09 1whmA2 TYR 43 H -0.59 0.11 0.01 -0.55 8.29 7.27 1whmA2 TYR 43 HA -0.09 0.16 0.69 -0.75 4.56 4.56 1whmA2 TYR 43 HB2 -0.13 -0.07 0.04 -0.04 3.06 2.86 1whmA2 TYR 43 HB3 -0.13 0.02 0.05 -0.04 2.98 2.89 1whmA2 TYR 43 HD2 -0.06 -0.06 -0.25 -0.04 7.15 6.73 1whmA2 TYR 43 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.73 1whmA2 PHE 44 H 0.14 0.12 0.09 -0.55 8.34 8.13 1whmA2 PHE 44 HA -0.20 0.09 0.40 -0.75 4.62 4.16 1whmA2 PHE 44 HB2 -0.15 0.05 -0.01 -0.04 3.15 2.99 1whmA2 PHE 44 HB3 -0.20 -0.03 -0.11 -0.04 3.06 2.68 1whmA2 PHE 44 HD2 -0.19 0.01 -0.22 -0.04 7.28 6.84 1whmA2 PHE 44 HE2 -0.06 0.03 -0.08 -0.04 7.38 7.22 1whmA2 PHE 44 HZ 0.00 0.03 -0.06 -0.04 7.32 7.25 1whmA2 VAL 45 H 0.01 0.56 0.39 -0.55 8.24 8.65 1whmA2 VAL 45 HA 0.08 0.18 0.88 -0.75 4.13 4.52 1whmA2 VAL 45 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 1whmA2 VAL 45 HG13 0.05 -0.03 -0.04 -0.04 0.97 0.91 1whmA2 VAL 45 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 1whmA2 GLY 46 H 0.22 0.69 0.34 -0.55 8.43 9.13 1whmA2 GLY 46 HA2 0.07 0.32 0.66 -0.51 4.01 4.55 1whmA2 GLY 46 HA3 0.33 -0.07 0.27 -0.51 4.01 4.03 1whmA2 VAL 47 H 0.09 0.56 0.29 -0.55 8.24 8.63 1whmA2 VAL 47 HA 0.09 0.32 0.95 -0.75 4.13 4.74 1whmA2 VAL 47 HB 0.06 -0.03 0.12 -0.04 2.12 2.23 1whmA2 VAL 47 HG13 0.05 0.05 -0.30 -0.04 0.97 0.72 1whmA2 VAL 47 HG23 0.04 -0.02 -0.24 -0.04 0.95 0.69 1whmA2 ASP 48 H 0.10 0.67 0.24 -0.55 8.40 8.86 1whmA2 ASP 48 HA 0.10 -0.05 0.36 -0.75 4.63 4.29 1whmA2 ASP 48 HB2 0.10 -0.06 -0.00 -0.04 2.71 2.71 1whmA2 ASP 48 HB3 0.07 -0.00 0.13 -0.04 2.70 2.86 1whmA2 MET 49 H 0.07 0.47 0.11 -0.55 8.47 8.58 1whmA2 MET 49 HA 0.04 0.06 0.50 -0.75 4.52 4.37 1whmA2 MET 49 HB2 0.05 0.04 0.15 -0.04 2.15 2.34 1whmA2 MET 49 HB3 0.03 -0.11 0.17 -0.04 2.03 2.08 1whmA2 MET 49 HG2 0.05 0.04 0.10 -0.04 2.63 2.78 1whmA2 MET 49 HG3 0.05 0.03 0.03 -0.04 2.56 2.62 1whmA2 MET 49 HE3 0.03 -0.02 -0.05 -0.04 2.10 2.02 1whmA2 ASP 50 H 0.03 0.22 0.20 -0.55 8.40 8.30 1whmA2 ASP 50 HA 0.02 0.13 0.51 -0.75 4.63 4.53 1whmA2 ASP 50 HB2 0.02 0.00 0.06 -0.04 2.71 2.75 1whmA2 ASP 50 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 1whmA2 ASN 51 H 0.03 0.01 -0.04 -0.55 8.53 7.98 1whmA2 ASN 51 HA 0.02 0.25 0.85 -0.75 4.76 5.12 1whmA2 ASN 51 HB2 0.02 -0.06 0.02 -0.04 2.88 2.82 1whmA2 ASN 51 HB3 0.02 0.07 -0.09 -0.04 2.79 2.74 1whmA2 ASN 51 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1whmA2 ASN 51 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 1whmA2 PRO 52 HA 0.03 0.37 0.48 -0.51 4.44 4.80 1whmA2 PRO 52 HB2 0.02 -0.00 0.20 -0.04 2.28 2.46 1whmA2 PRO 52 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 1whmA2 PRO 52 HG2 0.02 0.01 0.14 -0.04 2.03 2.16 1whmA2 PRO 52 HG3 0.02 0.02 0.11 -0.04 2.03 2.14 1whmA2 PRO 52 HD2 0.02 0.05 0.16 -0.04 3.68 3.87 1whmA2 PRO 52 HD3 0.02 0.17 0.19 -0.04 3.65 3.99 1whmA2 ILE 53 H 0.04 0.39 0.17 -0.55 8.25 8.31 1whmA2 ILE 53 HA 0.03 0.19 0.70 -0.75 4.18 4.35 1whmA2 ILE 53 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 1whmA2 ILE 53 HG12 0.03 0.07 -0.17 -0.04 1.49 1.38 1whmA2 ILE 53 HG13 0.04 0.05 -0.14 -0.04 1.21 1.12 1whmA2 ILE 53 HG23 0.02 0.02 -0.35 -0.04 0.93 0.58 1whmA2 ILE 53 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 1whmA2 GLY 54 H 0.05 0.01 -0.35 -0.55 8.43 7.60 1whmA2 GLY 54 HA2 0.08 0.27 0.53 -0.51 4.01 4.39 1whmA2 GLY 54 HA3 0.09 -0.28 0.14 -0.51 4.01 3.45 1whmA2 ASN 55 H 0.16 0.31 0.12 -0.55 8.53 8.58 1whmA2 ASN 55 HA 0.09 0.12 0.24 -0.75 4.76 4.45 1whmA2 ASN 55 HB2 0.09 -0.04 0.18 -0.04 2.88 3.07 1whmA2 ASN 55 HB3 0.07 0.27 -0.03 -0.04 2.79 3.06 1whmA2 ASN 55 HD21 0.14 -0.04 0.07 -0.04 7.03 7.16 1whmA2 ASN 55 HD22 0.07 0.00 -0.05 -0.04 7.74 7.73 1whmA2 TRP 56 H 0.21 0.17 0.15 -0.55 7.97 7.95 1whmA2 TRP 56 HA 0.01 0.13 0.84 -0.75 4.62 4.85 1whmA2 TRP 56 HB2 0.04 0.03 -0.09 -0.04 3.23 3.16 1whmA2 TRP 56 HB3 0.03 0.09 -0.02 -0.04 3.23 3.29 1whmA2 TRP 56 HD1 0.02 0.12 0.15 -0.04 7.22 7.46 1whmA2 TRP 56 HE1 0.03 0.31 0.13 -0.04 10.20 10.63 1whmA2 TRP 56 HE3 0.04 -0.02 -0.26 -0.04 7.59 7.31 1whmA2 TRP 56 HZ2 -0.05 0.07 -0.16 -0.04 7.44 7.26 1whmA2 TRP 56 HZ3 0.02 -0.01 -0.12 -0.04 7.13 6.98 1whmA2 TRP 56 HH2 -0.22 0.04 -0.18 -0.04 7.19 6.79 1whmA2 ASP 57 H -0.15 0.20 0.03 -0.55 8.40 7.93 1whmA2 ASP 57 HA -0.19 -0.02 0.20 -0.75 4.63 3.86 1whmA2 ASP 57 HB2 -0.14 -0.01 0.07 -0.04 2.71 2.59 1whmA2 ASP 57 HB3 -0.26 0.01 -0.14 -0.04 2.70 2.27 1whmA2 GLY 58 H -1.62 -0.11 -0.35 -0.55 8.43 5.80 1whmA2 GLY 58 HA2 -3.17 -0.06 0.19 -0.51 4.01 0.45 1whmA2 GLY 58 HA3 -0.97 0.59 0.82 -0.51 4.01 3.94 1whmA2 ARG 59 H -0.79 0.09 0.13 -0.55 8.46 7.34 1whmA2 ARG 59 HA -0.13 -0.04 0.89 -0.75 4.34 4.30 1whmA2 ARG 59 HB2 -0.11 -0.11 -0.17 -0.04 1.90 1.46 1whmA2 ARG 59 HB3 -0.08 0.19 -0.35 -0.04 1.80 1.52 1whmA2 ARG 59 HG2 -0.21 0.08 -0.31 -0.04 1.67 1.19 1whmA2 ARG 59 HG3 -0.33 -0.16 -0.90 -0.04 1.67 0.24 1whmA2 ARG 59 HD2 -0.15 -0.07 -0.19 -0.04 3.22 2.78 1whmA2 ARG 59 HD3 -0.11 0.03 -0.16 -0.04 3.22 2.94 1whmA2 PHE 60 H 0.11 0.92 0.06 -0.55 8.34 8.87 1whmA2 PHE 60 HA 0.09 0.15 0.87 -0.75 4.62 4.97 1whmA2 PHE 60 HB2 0.08 -0.00 -0.15 -0.04 3.15 3.04 1whmA2 PHE 60 HB3 0.02 0.00 0.13 -0.04 3.06 3.17 1whmA2 PHE 60 HD2 0.01 -0.01 0.03 -0.04 7.28 7.26 1whmA2 PHE 60 HE2 -0.06 0.02 -0.04 -0.04 7.38 7.25 1whmA2 PHE 60 HZ -0.05 0.05 -0.06 -0.04 7.32 7.21 1whmA2 ASP 61 H -0.13 0.19 -0.00 -0.55 8.40 7.91 1whmA2 ASP 61 HA -0.16 0.05 0.30 -0.75 4.63 4.06 1whmA2 ASP 61 HB2 -0.64 -0.03 -0.24 -0.04 2.71 1.76 1whmA2 ASP 61 HB3 -0.25 0.11 0.22 -0.04 2.70 2.75 1whmA2 GLY 62 H -0.05 -0.00 -0.43 -0.55 8.43 7.40 1whmA2 GLY 62 HA2 -0.05 0.02 0.25 -0.51 4.01 3.72 1whmA2 GLY 62 HA3 -0.04 0.25 0.85 -0.51 4.01 4.56 1whmA2 VAL 63 H 0.00 0.30 -0.22 -0.55 8.24 7.77 1whmA2 VAL 63 HA -0.02 0.07 0.38 -0.75 4.13 3.81 1whmA2 VAL 63 HB 0.03 0.04 0.07 -0.04 2.12 2.22 1whmA2 VAL 63 HG13 0.14 0.05 -0.00 -0.04 0.97 1.11 1whmA2 VAL 63 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 1whmA2 GLN 64 H -0.06 0.17 0.15 -0.55 8.47 8.18 1whmA2 GLN 64 HA -0.16 0.10 0.90 -0.75 4.36 4.44 1whmA2 GLN 64 HB2 -0.14 0.04 0.05 -0.04 2.15 2.05 1whmA2 GLN 64 HB3 -0.13 -0.04 0.16 -0.04 2.02 1.97 1whmA2 GLN 64 HG2 -0.22 -0.12 -0.17 -0.04 2.40 1.85 1whmA2 GLN 64 HG3 -0.29 0.14 -0.26 -0.04 2.39 1.94 1whmA2 GLN 64 HE21 -0.38 0.23 -0.09 -0.04 6.97 6.69 1whmA2 GLN 64 HE22 -0.26 0.04 -0.05 -0.04 7.69 7.38 1whmA2 LEU 65 H -0.18 0.18 0.07 -0.55 8.37 7.89 1whmA2 LEU 65 HA -0.12 0.14 0.57 -0.75 4.35 4.19 1whmA2 LEU 65 HB2 -0.07 -0.05 -0.12 -0.04 1.64 1.36 1whmA2 LEU 65 HB3 -0.20 0.03 -0.07 -0.04 1.64 1.35 1whmA2 LEU 65 HG 0.07 -0.03 -0.20 -0.04 1.64 1.45 1whmA2 LEU 65 HD13 0.08 0.01 -0.12 -0.04 0.93 0.86 1whmA2 LEU 65 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 1whmA2 CYS 66 H -0.48 0.38 -0.08 -0.55 8.50 7.77 1whmA2 CYS 66 HA -0.43 0.17 0.88 -0.75 4.58 4.45 1whmA2 CYS 66 HB2 -0.72 0.02 -0.16 -0.04 2.97 2.06 1whmA2 CYS 66 HB3 -0.50 0.00 0.14 -0.04 2.97 2.57 1whmA2 SER 67 H -0.43 0.20 -0.01 -0.55 8.46 7.68 1whmA2 SER 67 HA -0.28 0.17 0.44 -0.75 4.49 4.07 1whmA2 SER 67 HB2 -0.56 -0.04 0.11 -0.04 3.95 3.42 1whmA2 SER 67 HB3 -0.34 0.04 -0.05 -0.04 3.93 3.54 1whmA2 PHE 68 H -0.59 -0.00 -0.13 -0.55 8.34 7.07 1whmA2 PHE 68 HA -0.03 0.09 0.36 -0.75 4.62 4.29 1whmA2 PHE 68 HB2 0.02 -0.04 -0.03 -0.04 3.15 3.05 1whmA2 PHE 68 HB3 0.01 0.03 0.02 -0.04 3.06 3.09 1whmA2 PHE 68 HD2 0.03 0.03 -0.01 -0.04 7.28 7.29 1whmA2 PHE 68 HE2 0.03 0.02 0.01 -0.04 7.38 7.40 1whmA2 PHE 68 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 1whmA2 ALA 69 H -0.06 -0.04 -0.54 -0.55 8.40 7.21 1whmA2 ALA 69 HA 0.08 -0.07 0.41 -0.75 4.34 4.00 1whmA2 ALA 69 HB3 -0.09 0.03 -0.04 -0.04 1.41 1.27 1whmA2 CYS 70 H 0.04 -0.03 0.22 -0.55 8.50 8.18 1whmA2 CYS 70 HA -0.08 0.33 0.91 -0.75 4.58 4.99 1whmA2 CYS 70 HB2 0.02 -0.13 -0.03 -0.04 2.97 2.79 1whmA2 CYS 70 HB3 -0.01 -0.02 0.02 -0.04 2.97 2.92 1whmA2 VAL 71 H -0.04 0.24 0.02 -0.55 8.24 7.91 1whmA2 VAL 71 HA 0.04 -0.03 0.21 -0.75 4.13 3.60 1whmA2 VAL 71 HB -0.05 -0.07 -0.08 -0.04 2.12 1.87 1whmA2 VAL 71 HG13 -0.02 0.04 0.01 -0.04 0.97 0.96 1whmA2 VAL 71 HG23 0.03 0.00 -0.11 -0.04 0.95 0.83 1whmA2 GLU 72 H 0.05 0.26 -0.58 -0.55 8.60 7.78 1whmA2 GLU 72 HA 0.04 0.17 0.20 -0.75 4.29 3.95 1whmA2 GLU 72 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 1whmA2 GLU 72 HB3 0.02 0.21 -0.16 -0.04 1.99 2.02 1whmA2 GLU 72 HG2 0.01 -0.11 -0.34 -0.04 2.34 1.86 1whmA2 GLU 72 HG3 0.03 0.03 -0.22 -0.04 2.34 2.13 1whmA2 SER 73 H 0.08 0.11 0.09 -0.55 8.46 8.19 1whmA2 SER 73 HA 0.06 0.05 0.47 -0.75 4.49 4.31 1whmA2 SER 73 HB2 0.05 0.07 -0.46 -0.04 3.95 3.57 1whmA2 SER 73 HB3 0.07 -0.08 -0.00 -0.04 3.93 3.88 1whmA2 THR 74 H 0.11 0.14 0.22 -0.55 8.28 8.20 1whmA2 THR 74 HA 0.15 0.30 0.31 -0.75 4.39 4.40 1whmA2 THR 74 HB 0.24 0.22 0.13 -0.04 4.32 4.87 1whmA2 THR 74 HG23 0.42 -0.01 -0.22 -0.04 1.22 1.37 1whmA2 ILE 75 H 0.16 0.24 0.18 -0.55 8.25 8.28 1whmA2 ILE 75 HA 0.16 0.04 0.82 -0.75 4.18 4.45 1whmA2 ILE 75 HB 0.05 0.02 0.11 -0.04 1.89 2.03 1whmA2 ILE 75 HG12 0.10 -0.13 -0.13 -0.04 1.49 1.28 1whmA2 ILE 75 HG13 0.10 0.11 -0.51 -0.04 1.21 0.87 1whmA2 ILE 75 HG23 0.03 0.02 -0.14 -0.04 0.93 0.79 1whmA2 ILE 75 HD13 0.05 0.04 -0.05 -0.04 0.88 0.88 1whmA2 LEU 76 H -0.31 0.14 0.06 -0.55 8.37 7.71 1whmA2 LEU 76 HA -0.29 0.28 0.55 -0.75 4.35 4.13 1whmA2 LEU 76 HB2 -2.46 -0.06 -0.03 -0.04 1.64 -0.95 1whmA2 LEU 76 HB3 -1.16 0.01 0.14 -0.04 1.64 0.59 1whmA2 LEU 76 HG -0.07 0.03 -0.30 -0.04 1.64 1.26 1whmA2 LEU 76 HD13 -0.42 -0.01 -0.28 -0.04 0.93 0.18 1whmA2 LEU 76 HD23 -0.67 -0.00 -0.08 -0.04 0.89 0.09 1whmA2 LEU 77 H -0.04 0.75 0.44 -0.55 8.37 8.98 1whmA2 LEU 77 HA 0.05 0.14 0.75 -0.75 4.35 4.54 1whmA2 LEU 77 HB2 -0.01 0.08 -0.05 -0.04 1.64 1.62 1whmA2 LEU 77 HB3 -0.01 -0.06 0.12 -0.04 1.64 1.65 1whmA2 LEU 77 HG -0.01 0.10 -0.58 -0.04 1.64 1.11 1whmA2 LEU 77 HD13 0.01 0.01 -0.15 -0.04 0.93 0.75 1whmA2 LEU 77 HD23 0.02 -0.01 0.05 -0.04 0.89 0.92 1whmA2 HIS 78 H -0.08 0.17 0.15 -0.55 8.41 8.11 1whmA2 HIS 78 HA -0.39 0.12 0.50 -0.75 4.63 4.11 1whmA2 HIS 78 HB2 -0.30 0.06 0.14 -0.04 3.26 3.12 1whmA2 HIS 78 HB3 -0.16 -0.07 0.05 -0.04 3.20 2.98 1whmA2 HIS 78 HD2 -0.41 0.04 -0.06 -0.04 6.97 6.50 1whmA2 HIS 78 HE1 -0.05 0.08 0.08 -0.04 7.75 7.82 1whmA2 ILE 79 H -0.14 0.38 0.27 -0.55 8.25 8.21 1whmA2 ILE 79 HA -0.01 0.08 0.37 -0.75 4.18 3.87 1whmA2 ILE 79 HB -0.02 0.11 0.17 -0.04 1.89 2.11 1whmA2 ILE 79 HG12 -0.00 0.07 -0.19 -0.04 1.49 1.33 1whmA2 ILE 79 HG13 -0.01 -0.01 0.03 -0.04 1.21 1.17 1whmA2 ILE 79 HG23 0.08 -0.01 0.05 -0.04 0.93 1.01 1whmA2 ILE 79 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 1whmA2 ASN 80 H 0.19 0.01 -0.26 -0.55 8.53 7.93 1whmA2 ASN 80 HA -0.00 0.12 0.35 -0.75 4.76 4.47 1whmA2 ASN 80 HB2 -0.07 -0.08 0.08 -0.04 2.88 2.77 1whmA2 ASN 80 HB3 -0.10 0.02 -0.08 -0.04 2.79 2.59 1whmA2 ASN 80 HD21 -0.13 -0.03 -0.01 -0.04 7.03 6.82 1whmA2 ASN 80 HD22 -0.07 0.01 0.00 -0.04 7.74 7.64 1whmA2 ASP 81 H 0.02 0.32 -0.48 -0.55 8.40 7.71 1whmA2 ASP 81 HA -0.01 0.06 0.49 -0.75 4.63 4.41 1whmA2 ASP 81 HB2 -0.00 0.16 0.08 -0.04 2.71 2.90 1whmA2 ASP 81 HB3 -0.00 -0.06 0.11 -0.04 2.70 2.70 1whmA2 ILE 82 H 0.00 0.27 -0.23 -0.55 8.25 7.75 1whmA2 ILE 82 HA 0.01 0.11 0.67 -0.75 4.18 4.21 1whmA2 ILE 82 HB 0.00 0.06 0.06 -0.04 1.89 1.97 1whmA2 ILE 82 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.34 1whmA2 ILE 82 HG13 0.00 0.01 -0.07 -0.04 1.21 1.12 1whmA2 ILE 82 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 1whmA2 ILE 82 HD13 0.00 -0.04 -0.13 -0.04 0.88 0.68 1whmA2 ILE 83 H 0.01 0.72 0.03 -0.55 8.25 8.46 1whmA2 ILE 83 HA -0.00 0.26 0.90 -0.75 4.18 4.58 1whmA2 ILE 83 HB 0.00 -0.19 0.10 -0.04 1.89 1.76 1whmA2 ILE 83 HG12 0.00 0.00 -0.41 -0.04 1.49 1.05 1whmA2 ILE 83 HG13 -0.00 -0.09 -0.17 -0.04 1.21 0.91 1whmA2 ILE 83 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.86 1whmA2 ILE 83 HD13 -0.01 0.05 -0.27 -0.04 0.88 0.61 1whmA2 PRO 84 HA 0.00 0.07 0.56 -0.51 4.44 4.57 1whmA2 PRO 84 HB2 -0.00 0.06 0.18 -0.04 2.28 2.47 1whmA2 PRO 84 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.01 1whmA2 PRO 84 HG2 -0.01 0.09 -0.05 -0.04 2.03 2.03 1whmA2 PRO 84 HG3 -0.01 -0.00 -0.01 -0.04 2.03 1.97 1whmA2 PRO 84 HD2 -0.01 0.14 0.11 -0.04 3.68 3.88 1whmA2 PRO 84 HD3 -0.00 0.16 -0.24 -0.04 3.65 3.52 1whmA2 GLU 85 H -0.00 0.09 0.19 -0.55 8.60 8.33 1whmA2 GLU 85 HA -0.00 0.21 0.88 -0.75 4.29 4.63 1whmA2 GLU 85 HB2 0.00 0.02 0.12 -0.04 2.09 2.19 1whmA2 GLU 85 HB3 -0.00 0.05 0.10 -0.04 1.99 2.10 1whmA2 GLU 85 HG2 -0.00 -0.01 0.20 -0.04 2.34 2.49 1whmA2 GLU 85 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1whmA2 SER 86 H -0.00 0.31 0.25 -0.55 8.46 8.47 1whmA2 SER 86 HA -0.01 0.05 0.48 -0.75 4.49 4.26 1whmA2 SER 86 HB2 -0.01 0.19 -0.10 -0.04 3.95 3.99 1whmA2 SER 86 HB3 -0.01 -0.02 -0.12 -0.04 3.93 3.75 1whmA2 SER 87 H -0.01 0.04 0.11 -0.55 8.46 8.07 1whmA2 SER 87 HA -0.00 -0.06 0.39 -0.75 4.49 4.06 1whmA2 SER 87 HB2 -0.00 0.24 0.05 -0.04 3.95 4.20 1whmA2 SER 87 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 1whmA2 GLY 88 H -0.00 0.03 0.09 -0.55 8.43 8.00 1whmA2 GLY 88 HA2 -0.00 0.21 0.94 -0.51 4.01 4.64 1whmA2 GLY 88 HA3 -0.00 -0.07 0.35 -0.51 4.01 3.78 1whmA2 PRO 89 HA -0.00 0.08 0.36 -0.51 4.44 4.37 1whmA2 PRO 89 HB2 -0.00 0.01 0.04 -0.04 2.28 2.28 1whmA2 PRO 89 HB3 -0.00 -0.01 0.17 -0.04 2.02 2.14 1whmA2 PRO 89 HG2 -0.00 0.02 0.09 -0.04 2.03 2.09 1whmA2 PRO 89 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 1whmA2 PRO 89 HD2 -0.00 -0.01 0.20 -0.04 3.68 3.83 1whmA2 PRO 89 HD3 -0.00 0.12 0.21 -0.04 3.65 3.94 1whmA2 SER 90 H -0.00 -0.01 0.11 -0.55 8.46 8.01 1whmA2 SER 90 HA -0.00 -0.08 0.37 -0.75 4.49 4.02 1whmA2 SER 90 HB2 -0.00 -0.09 0.08 -0.04 3.95 3.90 1whmA2 SER 90 HB3 -0.00 -0.10 -0.22 -0.04 3.93 3.57 1whmA2 SER 91 H -0.00 -0.03 0.08 -0.55 8.46 7.96 1whmA2 SER 91 HA -0.00 -0.14 0.40 -0.75 4.49 4.00 1whmA2 SER 91 HB2 -0.00 0.39 0.08 -0.04 3.95 4.38 1whmA2 SER 91 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.85 1whmA2 GLY 92 H -0.00 -0.01 0.03 -0.55 8.43 7.91 1whmA2 GLY 92 HA2 -0.00 0.01 0.18 -0.51 4.01 3.70 1whmA2 GLY 92 HA3 -0.00 0.20 0.28 -0.51 4.01 3.97