============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 11 0.840 -23.539 72.181 -15.008 -99.200 -91.000 PHE 18 1.000 -3.910 56.607 -11.263 -99.200 -91.000 HIS 22 0.900 8.325 50.099 -20.074 -99.200 -91.000 TYR 38 0.840 1.520 12.986 -11.117 -99.200 -91.000 HIS 42 0.900 1.251 10.969 -1.509 -99.200 -91.000 TYR 46 0.840 12.381 12.367 -8.030 -99.200 -91.000 TRP 61 1.040 2.829 9.998 -14.929 -99.200 -91.000 TRP6 61 1.020 4.716 10.301 -16.313 -99.200 -91.000 PHE 62 1.000 3.813 3.698 -11.001 -99.200 -91.000 HIS 63 0.900 9.819 8.682 -8.177 -99.200 -91.000 PHE 64 1.000 13.976 5.650 -14.308 -99.200 -91.000 TRP 77 1.040 8.680 -1.016 -16.248 -99.200 -91.000 TRP6 77 1.020 7.346 0.014 -14.597 -99.200 -91.000 PHE 78 1.000 1.365 -2.836 -19.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weuA16 GLY 1 HA2 -0.00 -0.06 0.20 -0.51 4.01 3.64 1weuA16 GLY 1 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.63 1weuA16 SER 2 H -0.00 0.18 0.16 -0.55 8.46 8.26 1weuA16 SER 2 HA -0.00 0.15 0.63 -0.75 4.49 4.52 1weuA16 SER 2 HB2 -0.00 -0.05 -0.06 -0.04 3.95 3.80 1weuA16 SER 2 HB3 -0.00 -0.05 0.14 -0.04 3.93 3.98 1weuA16 SER 3 H -0.00 0.30 0.23 -0.55 8.46 8.44 1weuA16 SER 3 HA -0.00 0.07 0.43 -0.75 4.49 4.24 1weuA16 SER 3 HB2 -0.00 0.14 -0.32 -0.04 3.95 3.73 1weuA16 SER 3 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.78 1weuA16 GLY 4 H -0.00 0.28 0.23 -0.55 8.43 8.39 1weuA16 GLY 4 HA2 -0.00 0.07 0.41 -0.51 4.01 3.98 1weuA16 GLY 4 HA3 -0.00 0.08 0.42 -0.51 4.01 4.00 1weuA16 SER 5 H -0.00 0.30 0.24 -0.55 8.46 8.45 1weuA16 SER 5 HA -0.00 0.10 0.48 -0.75 4.49 4.31 1weuA16 SER 5 HB2 -0.00 0.08 -0.33 -0.04 3.95 3.65 1weuA16 SER 5 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.78 1weuA16 SER 6 H -0.00 0.28 0.22 -0.55 8.46 8.41 1weuA16 SER 6 HA -0.00 0.04 0.48 -0.75 4.49 4.25 1weuA16 SER 6 HB2 -0.00 0.14 -0.18 -0.04 3.95 3.86 1weuA16 SER 6 HB3 -0.00 -0.00 -0.08 -0.04 3.93 3.81 1weuA16 GLY 7 H -0.01 0.15 0.16 -0.55 8.43 8.19 1weuA16 GLY 7 HA2 -0.01 0.24 0.90 -0.51 4.01 4.62 1weuA16 GLY 7 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 1weuA16 SER 8 H -0.02 0.17 0.09 -0.55 8.46 8.15 1weuA16 SER 8 HA -0.02 0.07 0.52 -0.75 4.49 4.31 1weuA16 SER 8 HB2 -0.01 -0.09 -0.14 -0.04 3.95 3.67 1weuA16 SER 8 HB3 -0.01 0.10 0.03 -0.04 3.93 4.00 1weuA16 PRO 9 HA -0.09 0.06 0.45 -0.51 4.44 4.35 1weuA16 PRO 9 HB2 -0.09 0.01 0.14 -0.04 2.28 2.31 1weuA16 PRO 9 HB3 -0.15 0.07 0.15 -0.04 2.02 2.04 1weuA16 PRO 9 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.01 1weuA16 PRO 9 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1weuA16 PRO 9 HD2 -0.01 0.13 0.20 -0.04 3.68 3.95 1weuA16 PRO 9 HD3 -0.02 0.09 0.12 -0.04 3.65 3.80 1weuA16 GLU 10 H -0.29 0.21 0.24 -0.55 8.60 8.21 1weuA16 GLU 10 HA -0.06 0.14 0.57 -0.75 4.29 4.19 1weuA16 GLU 10 HB2 -0.05 -0.02 0.15 -0.04 2.09 2.13 1weuA16 GLU 10 HB3 -0.06 0.16 -0.10 -0.04 1.99 1.95 1weuA16 GLU 10 HG2 -0.17 -0.01 -0.17 -0.04 2.34 1.95 1weuA16 GLU 10 HG3 -0.07 0.01 -0.06 -0.04 2.34 2.18 1weuA16 TYR 11 H 0.03 0.30 0.23 -0.55 8.29 8.31 1weuA16 TYR 11 HA -0.00 0.07 0.45 -0.75 4.56 4.32 1weuA16 TYR 11 HB2 -0.00 -0.05 -0.23 -0.04 3.06 2.73 1weuA16 TYR 11 HB3 -0.00 0.05 0.12 -0.04 2.98 3.11 1weuA16 TYR 11 HD2 -0.00 -0.07 0.03 -0.04 7.15 7.07 1weuA16 TYR 11 HE2 -0.00 -0.04 0.04 -0.04 6.85 6.81 1weuA16 GLY 12 H 0.20 0.21 0.21 -0.55 8.43 8.51 1weuA16 GLY 12 HA2 0.06 0.17 0.74 -0.51 4.01 4.46 1weuA16 GLY 12 HA3 0.06 0.03 0.32 -0.51 4.01 3.91 1weuA16 MET 13 H 0.02 0.25 0.22 -0.55 8.47 8.41 1weuA16 MET 13 HA -0.01 0.13 0.74 -0.75 4.52 4.62 1weuA16 MET 13 HB2 -0.00 -0.05 -0.01 -0.04 2.15 2.04 1weuA16 MET 13 HB3 -0.01 0.09 0.06 -0.04 2.03 2.13 1weuA16 MET 13 HG2 -0.01 0.02 -0.35 -0.04 2.63 2.25 1weuA16 MET 13 HG3 -0.02 -0.04 -0.04 -0.04 2.56 2.42 1weuA16 MET 13 HE3 -0.03 -0.02 0.02 -0.04 2.10 2.03 1weuA16 PRO 14 HA -0.01 0.07 0.43 -0.51 4.44 4.41 1weuA16 PRO 14 HB2 -0.02 0.01 0.14 -0.04 2.28 2.37 1weuA16 PRO 14 HB3 -0.03 0.09 0.15 -0.04 2.02 2.19 1weuA16 PRO 14 HG2 -0.02 0.04 -0.01 -0.04 2.03 1.99 1weuA16 PRO 14 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1weuA16 PRO 14 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 1weuA16 PRO 14 HD3 -0.02 0.13 0.18 -0.04 3.65 3.90 1weuA16 SER 15 H -0.03 0.16 0.20 -0.55 8.46 8.24 1weuA16 SER 15 HA -0.05 0.18 0.77 -0.75 4.49 4.64 1weuA16 SER 15 HB2 -0.04 -0.04 -0.01 -0.04 3.95 3.82 1weuA16 SER 15 HB3 -0.07 0.05 0.10 -0.04 3.93 3.97 1weuA16 VAL 16 H -0.12 0.16 0.17 -0.55 8.24 7.90 1weuA16 VAL 16 HA -0.10 0.17 0.94 -0.75 4.13 4.38 1weuA16 VAL 16 HB -0.10 -0.00 0.01 -0.04 2.12 1.99 1weuA16 VAL 16 HG13 -0.23 -0.00 0.01 -0.04 0.97 0.71 1weuA16 VAL 16 HG23 -0.13 0.07 0.02 -0.04 0.95 0.86 1weuA16 THR 17 H -0.13 0.14 0.18 -0.55 8.28 7.93 1weuA16 THR 17 HA -0.21 0.15 0.86 -0.75 4.39 4.42 1weuA16 THR 17 HB -0.05 0.01 0.05 -0.04 4.32 4.29 1weuA16 THR 17 HG23 -0.01 0.02 0.09 -0.04 1.22 1.28 1weuA16 PHE 18 H -0.01 0.10 0.17 -0.55 8.34 8.05 1weuA16 PHE 18 HA -0.00 0.19 0.76 -0.75 4.62 4.81 1weuA16 PHE 18 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.18 1weuA16 PHE 18 HB3 -0.01 -0.02 0.07 -0.04 3.06 3.06 1weuA16 PHE 18 HD2 -0.00 0.01 0.02 -0.04 7.28 7.27 1weuA16 PHE 18 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 1weuA16 PHE 18 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 1weuA16 GLY 19 H 0.21 0.22 0.16 -0.55 8.43 8.47 1weuA16 GLY 19 HA2 0.06 0.04 0.48 -0.51 4.01 4.09 1weuA16 GLY 19 HA3 0.06 0.08 0.30 -0.51 4.01 3.94 1weuA16 SER 20 H 0.03 0.28 0.18 -0.55 8.46 8.40 1weuA16 SER 20 HA 0.02 0.11 0.56 -0.75 4.49 4.44 1weuA16 SER 20 HB2 -0.00 0.08 -0.19 -0.04 3.95 3.79 1weuA16 SER 20 HB3 -0.02 -0.02 -0.11 -0.04 3.93 3.75 1weuA16 VAL 21 H 0.02 0.16 0.12 -0.55 8.24 7.99 1weuA16 VAL 21 HA 0.10 0.10 0.74 -0.75 4.13 4.32 1weuA16 VAL 21 HB 0.04 -0.01 0.04 -0.04 2.12 2.15 1weuA16 VAL 21 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 1weuA16 VAL 21 HG23 0.07 -0.01 -0.01 -0.04 0.95 0.96 1weuA16 HIS 22 H 0.33 0.11 0.13 -0.55 8.41 8.43 1weuA16 HIS 22 HA -0.00 0.02 0.33 -0.75 4.63 4.23 1weuA16 HIS 22 HB2 -0.00 -0.00 0.14 -0.04 3.26 3.36 1weuA16 HIS 22 HB3 -0.00 0.01 0.00 -0.04 3.20 3.17 1weuA16 HIS 22 HD2 0.00 -0.03 0.14 -0.04 6.97 7.04 1weuA16 HIS 22 HE1 0.00 0.01 0.02 -0.04 7.75 7.73 1weuA16 PRO 23 HA 0.02 0.12 0.47 -0.51 4.44 4.54 1weuA16 PRO 23 HB2 -0.01 0.07 0.13 -0.04 2.28 2.43 1weuA16 PRO 23 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 1weuA16 PRO 23 HG2 -0.02 -0.15 0.16 -0.04 2.03 1.98 1weuA16 PRO 23 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 1weuA16 PRO 23 HD2 -0.07 0.02 0.17 -0.04 3.68 3.75 1weuA16 PRO 23 HD3 -0.04 0.23 0.00 -0.04 3.65 3.80 1weuA16 SER 24 H 0.01 0.09 0.01 -0.55 8.46 8.03 1weuA16 SER 24 HA 0.02 0.00 0.25 -0.75 4.49 4.00 1weuA16 SER 24 HB2 0.05 -0.05 -0.17 -0.04 3.95 3.74 1weuA16 SER 24 HB3 0.03 0.28 0.01 -0.04 3.93 4.20 1weuA16 ASP 25 H -0.00 0.03 -0.18 -0.55 8.40 7.70 1weuA16 ASP 25 HA -0.00 0.20 0.72 -0.75 4.63 4.79 1weuA16 ASP 25 HB2 -0.01 -0.04 0.14 -0.04 2.71 2.76 1weuA16 ASP 25 HB3 -0.01 0.01 0.05 -0.04 2.70 2.71 1weuA16 VAL 26 H -0.00 0.40 -0.04 -0.55 8.24 8.05 1weuA16 VAL 26 HA -0.01 0.08 0.69 -0.75 4.13 4.14 1weuA16 VAL 26 HB -0.00 -0.02 -0.04 -0.04 2.12 2.02 1weuA16 VAL 26 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 1weuA16 VAL 26 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 1weuA16 LEU 27 H -0.01 0.13 0.11 -0.55 8.37 8.05 1weuA16 LEU 27 HA -0.00 0.21 0.87 -0.75 4.35 4.68 1weuA16 LEU 27 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 1weuA16 LEU 27 HB3 -0.01 0.03 -0.02 -0.04 1.64 1.61 1weuA16 LEU 27 HG -0.00 0.06 -0.01 -0.04 1.64 1.65 1weuA16 LEU 27 HD13 -0.00 -0.00 -0.13 -0.04 0.93 0.76 1weuA16 LEU 27 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1weuA16 ASP 28 H -0.01 0.19 0.13 -0.55 8.40 8.17 1weuA16 ASP 28 HA -0.01 0.16 0.96 -0.75 4.63 4.99 1weuA16 ASP 28 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 1weuA16 ASP 28 HB3 -0.01 0.06 -0.05 -0.04 2.70 2.66 1weuA16 MET 29 H -0.01 0.15 0.12 -0.55 8.47 8.18 1weuA16 MET 29 HA -0.01 0.16 0.81 -0.75 4.52 4.72 1weuA16 MET 29 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 1weuA16 MET 29 HB3 -0.01 0.12 0.06 -0.04 2.03 2.15 1weuA16 MET 29 HG2 -0.01 -0.09 -0.17 -0.04 2.63 2.32 1weuA16 MET 29 HG3 -0.01 -0.00 -0.02 -0.04 2.56 2.48 1weuA16 MET 29 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 1weuA16 PRO 30 HA -0.02 0.04 0.42 -0.51 4.44 4.37 1weuA16 PRO 30 HB2 -0.02 -0.00 0.13 -0.04 2.28 2.35 1weuA16 PRO 30 HB3 -0.02 0.12 0.07 -0.04 2.02 2.15 1weuA16 PRO 30 HG2 -0.01 0.07 0.02 -0.04 2.03 2.07 1weuA16 PRO 30 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1weuA16 PRO 30 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1weuA16 PRO 30 HD3 -0.01 0.16 0.22 -0.04 3.65 3.97 1weuA16 VAL 31 H -0.02 0.05 0.16 -0.55 8.24 7.87 1weuA16 VAL 31 HA -0.02 0.07 0.45 -0.75 4.13 3.87 1weuA16 VAL 31 HB -0.02 -0.01 0.14 -0.04 2.12 2.19 1weuA16 VAL 31 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 1weuA16 VAL 31 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.93 1weuA16 ASP 32 H -0.02 0.15 0.23 -0.55 8.40 8.22 1weuA16 ASP 32 HA -0.02 0.26 0.91 -0.75 4.63 5.03 1weuA16 ASP 32 HB2 -0.01 -0.14 0.05 -0.04 2.71 2.57 1weuA16 ASP 32 HB3 -0.01 0.05 0.12 -0.04 2.70 2.82 1weuA16 PRO 33 HA -0.00 0.09 0.39 -0.51 4.44 4.41 1weuA16 PRO 33 HB2 -0.00 0.01 0.10 -0.04 2.28 2.34 1weuA16 PRO 33 HB3 0.00 0.08 0.07 -0.04 2.02 2.14 1weuA16 PRO 33 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.03 1weuA16 PRO 33 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1weuA16 PRO 33 HD2 -0.01 0.10 0.22 -0.04 3.68 3.94 1weuA16 PRO 33 HD3 -0.01 0.17 0.17 -0.04 3.65 3.93 1weuA16 ASN 34 H -0.01 -0.07 -0.82 -0.55 8.53 7.08 1weuA16 ASN 34 HA -0.01 0.05 0.33 -0.75 4.76 4.39 1weuA16 ASN 34 HB2 -0.01 -0.04 0.04 -0.04 2.88 2.83 1weuA16 ASN 34 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.72 1weuA16 ASN 34 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.94 1weuA16 ASN 34 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 1weuA16 GLU 35 H -0.01 0.09 -0.20 -0.55 8.60 7.93 1weuA16 GLU 35 HA -0.01 -0.03 0.31 -0.75 4.29 3.80 1weuA16 GLU 35 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 1weuA16 GLU 35 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 1weuA16 GLU 35 HG2 -0.03 -0.02 0.09 -0.04 2.34 2.33 1weuA16 GLU 35 HG3 -0.02 0.04 0.13 -0.04 2.34 2.45 1weuA16 PRO 36 HA -0.04 0.14 0.42 -0.51 4.44 4.45 1weuA16 PRO 36 HB2 -0.03 0.03 0.13 -0.04 2.28 2.36 1weuA16 PRO 36 HB3 -0.05 0.05 0.06 -0.04 2.02 2.04 1weuA16 PRO 36 HG2 0.18 -0.01 -0.04 -0.04 2.03 2.11 1weuA16 PRO 36 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 1weuA16 PRO 36 HD2 0.00 0.03 0.19 -0.04 3.68 3.86 1weuA16 PRO 36 HD3 -0.00 0.12 0.16 -0.04 3.65 3.89 1weuA16 THR 37 H -0.13 0.20 0.12 -0.55 8.28 7.91 1weuA16 THR 37 HA 0.04 0.15 0.69 -0.75 4.39 4.52 1weuA16 THR 37 HB -0.16 -0.14 -0.46 -0.04 4.32 3.52 1weuA16 THR 37 HG23 -0.14 0.12 -0.62 -0.04 1.22 0.54 1weuA16 TYR 38 H 0.14 0.21 0.11 -0.55 8.29 8.20 1weuA16 TYR 38 HA -0.04 0.25 0.96 -0.75 4.56 4.97 1weuA16 TYR 38 HB2 -0.19 -0.15 0.10 -0.04 3.06 2.77 1weuA16 TYR 38 HB3 -0.04 0.05 -0.01 -0.04 2.98 2.94 1weuA16 TYR 38 HD2 -0.04 -0.02 -0.26 -0.04 7.15 6.78 1weuA16 TYR 38 HE2 -0.13 0.02 -0.11 -0.04 6.85 6.59 1weuA16 CYS 39 H -0.04 0.03 0.06 -0.55 8.50 8.01 1weuA16 CYS 39 HA 0.12 0.28 0.54 -0.75 4.58 4.76 1weuA16 CYS 39 HB2 -0.02 -0.05 -0.02 -0.04 2.97 2.84 1weuA16 CYS 39 HB3 -0.61 0.07 0.05 -0.04 2.97 2.44 1weuA16 LEU 40 H 0.47 0.06 0.24 -0.55 8.37 8.60 1weuA16 LEU 40 HA 0.20 0.19 0.46 -0.75 4.35 4.45 1weuA16 LEU 40 HB2 0.13 0.02 0.05 -0.04 1.64 1.80 1weuA16 LEU 40 HB3 0.13 0.08 0.11 -0.04 1.64 1.91 1weuA16 LEU 40 HG 0.46 -0.00 0.16 -0.04 1.64 2.22 1weuA16 LEU 40 HD13 0.00 -0.03 0.10 -0.04 0.93 0.96 1weuA16 LEU 40 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1weuA16 CYS 41 H 0.18 -0.05 -0.19 -0.55 8.50 7.90 1weuA16 CYS 41 HA 0.13 0.10 0.29 -0.75 4.58 4.34 1weuA16 CYS 41 HB2 0.16 -0.04 0.04 -0.04 2.97 3.09 1weuA16 CYS 41 HB3 0.15 0.08 0.00 -0.04 2.97 3.16 1weuA16 HIS 42 H 0.19 0.28 -1.04 -0.55 8.41 7.28 1weuA16 HIS 42 HA 0.06 0.11 0.09 -0.75 4.63 4.14 1weuA16 HIS 42 HB2 0.05 0.06 -0.32 -0.04 3.26 3.02 1weuA16 HIS 42 HB3 0.05 0.07 0.35 -0.04 3.20 3.63 1weuA16 HIS 42 HD2 0.03 -0.02 0.07 -0.04 6.97 7.01 1weuA16 HIS 42 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 1weuA16 GLN 43 H 0.11 -0.01 -0.14 -0.55 8.47 7.88 1weuA16 GLN 43 HA 0.06 0.30 0.83 -0.75 4.36 4.79 1weuA16 GLN 43 HB2 0.30 -0.16 -0.13 -0.04 2.15 2.13 1weuA16 GLN 43 HB3 0.20 0.06 -0.02 -0.04 2.02 2.23 1weuA16 GLN 43 HG2 0.11 0.19 -0.20 -0.04 2.40 2.46 1weuA16 GLN 43 HG3 0.16 -0.05 -0.38 -0.04 2.39 2.07 1weuA16 GLN 43 HE21 0.06 -0.03 -0.03 -0.04 6.97 6.94 1weuA16 GLN 43 HE22 0.10 0.03 0.00 -0.04 7.69 7.78 1weuA16 VAL 44 H 0.10 0.13 0.07 -0.55 8.24 7.99 1weuA16 VAL 44 HA 0.01 0.31 0.51 -0.75 4.13 4.20 1weuA16 VAL 44 HB 0.03 0.19 0.04 -0.04 2.12 2.34 1weuA16 VAL 44 HG13 0.18 -0.04 0.00 -0.04 0.97 1.07 1weuA16 VAL 44 HG23 0.02 0.00 -0.09 -0.04 0.95 0.84 1weuA16 SER 45 H -0.12 0.20 0.16 -0.55 8.46 8.16 1weuA16 SER 45 HA -0.25 0.00 0.43 -0.75 4.49 3.91 1weuA16 SER 45 HB2 -0.53 0.02 -0.01 -0.04 3.95 3.38 1weuA16 SER 45 HB3 -0.54 -0.04 0.09 -0.04 3.93 3.39 1weuA16 TYR 46 H -0.51 0.24 0.06 -0.55 8.29 7.53 1weuA16 TYR 46 HA -0.12 0.08 0.59 -0.75 4.56 4.35 1weuA16 TYR 46 HB2 -0.11 -0.06 -0.06 -0.04 3.06 2.79 1weuA16 TYR 46 HB3 -0.10 0.13 -0.13 -0.04 2.98 2.84 1weuA16 TYR 46 HD2 -0.15 -0.03 -0.18 -0.04 7.15 6.75 1weuA16 TYR 46 HE2 -0.28 -0.09 0.00 -0.04 6.85 6.44 1weuA16 GLY 47 H -0.00 0.15 0.05 -0.55 8.43 8.08 1weuA16 GLY 47 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 1weuA16 GLY 47 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.82 1weuA16 GLU 48 H -0.10 0.02 0.18 -0.55 8.60 8.16 1weuA16 GLU 48 HA -1.09 -0.03 0.42 -0.75 4.29 2.84 1weuA16 GLU 48 HB2 -0.28 0.09 0.29 -0.04 2.09 2.15 1weuA16 GLU 48 HB3 -1.17 -0.28 0.18 -0.04 1.99 0.68 1weuA16 GLU 48 HG2 -0.28 0.06 0.12 -0.04 2.34 2.20 1weuA16 GLU 48 HG3 -0.14 0.01 0.17 -0.04 2.34 2.34 1weuA16 MET 49 H -0.10 0.16 0.26 -0.55 8.47 8.25 1weuA16 MET 49 HA 0.07 0.18 0.69 -0.75 4.52 4.71 1weuA16 MET 49 HB2 0.15 0.11 -0.01 -0.04 2.15 2.35 1weuA16 MET 49 HB3 0.46 -0.15 0.06 -0.04 2.03 2.36 1weuA16 MET 49 HG2 -0.03 0.23 0.26 -0.04 2.63 3.05 1weuA16 MET 49 HG3 -0.10 0.10 -0.62 -0.04 2.56 1.90 1weuA16 MET 49 HE3 -0.16 -0.04 -0.02 -0.04 2.10 1.85 1weuA16 ILE 50 H 0.08 -0.07 0.17 -0.55 8.25 7.88 1weuA16 ILE 50 HA -0.02 0.19 0.91 -0.75 4.18 4.50 1weuA16 ILE 50 HB -0.35 -0.04 0.04 -0.04 1.89 1.50 1weuA16 ILE 50 HG12 -0.19 0.11 -0.65 -0.04 1.49 0.71 1weuA16 ILE 50 HG13 -1.48 0.00 -0.26 -0.04 1.21 -0.57 1weuA16 ILE 50 HG23 -0.34 0.04 -0.30 -0.04 0.93 0.28 1weuA16 ILE 50 HD13 -0.43 -0.03 -0.16 -0.04 0.88 0.22 1weuA16 GLY 51 H -0.13 -0.26 0.10 -0.55 8.43 7.59 1weuA16 GLY 51 HA2 -0.81 0.15 0.31 -0.51 4.01 3.15 1weuA16 GLY 51 HA3 -0.84 0.18 0.37 -0.51 4.01 3.21 1weuA16 CYS 52 H -0.13 -0.09 -0.15 -0.55 8.50 7.59 1weuA16 CYS 52 HA 0.24 0.11 0.42 -0.75 4.58 4.60 1weuA16 CYS 52 HB2 -0.06 0.21 0.14 -0.04 2.97 3.22 1weuA16 CYS 52 HB3 0.36 -0.14 0.16 -0.04 2.97 3.31 1weuA16 ASP 53 H -0.33 0.47 0.30 -0.55 8.40 8.29 1weuA16 ASP 53 HA -0.21 0.20 0.41 -0.75 4.63 4.27 1weuA16 ASP 53 HB2 -0.10 -0.08 0.11 -0.04 2.71 2.60 1weuA16 ASP 53 HB3 -0.98 -0.12 -0.06 -0.04 2.70 1.50 1weuA16 ASN 54 H -0.81 -0.13 -0.32 -0.55 8.53 6.73 1weuA16 ASN 54 HA -0.12 0.16 0.49 -0.75 4.76 4.54 1weuA16 ASN 54 HB2 -0.09 0.01 0.06 -0.04 2.88 2.82 1weuA16 ASN 54 HB3 -0.13 -0.10 0.10 -0.04 2.79 2.62 1weuA16 ASN 54 HD21 0.06 0.11 -0.05 -0.04 7.03 7.11 1weuA16 ASN 54 HD22 0.05 -0.04 -0.01 -0.04 7.74 7.71 1weuA16 PRO 55 HA -0.06 0.18 0.38 -0.51 4.44 4.43 1weuA16 PRO 55 HB2 -0.02 0.07 0.10 -0.04 2.28 2.39 1weuA16 PRO 55 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.97 1weuA16 PRO 55 HG2 0.01 -0.05 0.10 -0.04 2.03 2.05 1weuA16 PRO 55 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1weuA16 PRO 55 HD2 0.03 -0.03 0.26 -0.04 3.68 3.90 1weuA16 PRO 55 HD3 -0.02 0.38 0.33 -0.04 3.65 4.30 1weuA16 ASP 56 H 0.01 0.04 -0.13 -0.55 8.40 7.77 1weuA16 ASP 56 HA 0.01 0.12 0.37 -0.75 4.63 4.37 1weuA16 ASP 56 HB2 0.03 -0.09 0.02 -0.04 2.71 2.63 1weuA16 ASP 56 HB3 0.02 0.02 -0.04 -0.04 2.70 2.66 1weuA16 CYS 57 H 0.00 -0.05 -0.39 -0.55 8.50 7.51 1weuA16 CYS 57 HA 0.04 -0.08 0.28 -0.75 4.58 4.07 1weuA16 CYS 57 HB2 -0.02 0.15 -0.07 -0.04 2.97 3.00 1weuA16 CYS 57 HB3 -0.01 -0.03 0.06 -0.04 2.97 2.95 1weuA16 SER 58 H 0.05 -0.01 0.16 -0.55 8.46 8.11 1weuA16 SER 58 HA 0.03 0.25 0.54 -0.75 4.49 4.55 1weuA16 SER 58 HB2 0.03 0.01 0.14 -0.04 3.95 4.10 1weuA16 SER 58 HB3 0.05 -0.10 0.12 -0.04 3.93 3.95 1weuA16 ILE 59 H 0.08 -0.06 0.03 -0.55 8.25 7.76 1weuA16 ILE 59 HA 0.05 0.21 0.46 -0.75 4.18 4.14 1weuA16 ILE 59 HB 0.17 -0.22 0.14 -0.04 1.89 1.94 1weuA16 ILE 59 HG12 0.10 0.20 0.03 -0.04 1.49 1.77 1weuA16 ILE 59 HG13 0.11 -0.08 0.08 -0.04 1.21 1.28 1weuA16 ILE 59 HG23 -0.38 0.02 -0.09 -0.04 0.93 0.44 1weuA16 ILE 59 HD13 0.31 -0.01 0.04 -0.04 0.88 1.18 1weuA16 GLU 60 H 0.02 -0.04 -0.08 -0.55 8.60 7.95 1weuA16 GLU 60 HA -0.13 -0.18 0.32 -0.75 4.29 3.55 1weuA16 GLU 60 HB2 -0.35 0.11 0.09 -0.04 2.09 1.90 1weuA16 GLU 60 HB3 -0.13 0.16 -0.27 -0.04 1.99 1.70 1weuA16 GLU 60 HG2 -0.55 0.02 -0.02 -0.04 2.34 1.75 1weuA16 GLU 60 HG3 -0.27 -0.03 -0.06 -0.04 2.34 1.95 1weuA16 TRP 61 H -1.04 0.03 -0.59 -0.55 7.97 5.82 1weuA16 TRP 61 HA -0.35 -0.03 0.69 -0.75 4.62 4.17 1weuA16 TRP 61 HB2 -0.13 0.11 -0.08 -0.04 3.23 3.09 1weuA16 TRP 61 HB3 -0.31 -0.09 -0.02 -0.04 3.23 2.76 1weuA16 TRP 61 HD1 0.14 0.21 -0.05 -0.04 7.22 7.48 1weuA16 TRP 61 HE1 -0.04 -0.00 -0.02 -0.04 10.20 10.11 1weuA16 TRP 61 HE3 -0.22 -0.15 0.14 -0.04 7.59 7.32 1weuA16 TRP 61 HZ2 -0.09 0.01 -0.02 -0.04 7.44 7.31 1weuA16 TRP 61 HZ3 -0.11 -0.03 -0.09 -0.04 7.13 6.86 1weuA16 TRP 61 HH2 -0.08 0.01 -0.06 -0.04 7.19 7.01 1weuA16 PHE 62 H 0.04 0.16 0.23 -0.55 8.34 8.23 1weuA16 PHE 62 HA -0.21 0.05 0.63 -0.75 4.62 4.34 1weuA16 PHE 62 HB2 0.02 0.08 -0.05 -0.04 3.15 3.16 1weuA16 PHE 62 HB3 0.03 -0.07 0.19 -0.04 3.06 3.17 1weuA16 PHE 62 HD2 0.16 -0.16 0.01 -0.04 7.28 7.25 1weuA16 PHE 62 HE2 0.14 0.03 0.01 -0.04 7.38 7.51 1weuA16 PHE 62 HZ 0.09 -0.03 0.02 -0.04 7.32 7.36 1weuA16 HIS 63 H 0.08 0.06 0.14 -0.55 8.41 8.15 1weuA16 HIS 63 HA -0.15 0.54 0.85 -0.75 4.63 5.11 1weuA16 HIS 63 HB2 0.04 -0.08 -0.01 -0.04 3.26 3.18 1weuA16 HIS 63 HB3 -0.09 -0.07 0.17 -0.04 3.20 3.17 1weuA16 HIS 63 HD2 -0.51 0.44 0.04 -0.04 6.97 6.89 1weuA16 HIS 63 HE1 -0.10 -0.00 -0.19 -0.04 7.75 7.41 1weuA16 PHE 64 H -0.03 0.25 0.11 -0.55 8.34 8.12 1weuA16 PHE 64 HA -0.04 0.20 0.64 -0.75 4.62 4.67 1weuA16 PHE 64 HB2 0.03 -0.00 0.04 -0.04 3.15 3.18 1weuA16 PHE 64 HB3 -0.01 0.07 -0.15 -0.04 3.06 2.94 1weuA16 PHE 64 HD2 -0.05 -0.00 -0.38 -0.04 7.28 6.81 1weuA16 PHE 64 HE2 -0.06 -0.07 -0.30 -0.04 7.38 6.90 1weuA16 PHE 64 HZ -0.03 0.18 0.03 -0.04 7.32 7.45 1weuA16 ALA 65 H 0.17 0.15 0.06 -0.55 8.40 8.23 1weuA16 ALA 65 HA 0.12 0.15 0.48 -0.75 4.34 4.35 1weuA16 ALA 65 HB3 0.09 0.04 0.11 -0.04 1.41 1.61 1weuA16 CYS 66 H 0.19 -0.08 -1.15 -0.55 8.50 6.91 1weuA16 CYS 66 HA 0.12 0.31 0.85 -0.75 4.58 5.11 1weuA16 CYS 66 HB2 0.15 0.02 -0.01 -0.04 2.97 3.09 1weuA16 CYS 66 HB3 0.21 -0.13 -0.08 -0.04 2.97 2.93 1weuA16 VAL 67 H 0.16 -0.01 -0.11 -0.55 8.24 7.74 1weuA16 VAL 67 HA 0.14 0.24 0.78 -0.75 4.13 4.53 1weuA16 VAL 67 HB 0.47 0.05 0.10 -0.04 2.12 2.70 1weuA16 VAL 67 HG13 0.16 -0.01 -0.11 -0.04 0.97 0.97 1weuA16 VAL 67 HG23 0.13 0.03 -0.13 -0.04 0.95 0.94 1weuA16 GLY 68 H 0.13 0.08 0.09 -0.55 8.43 8.18 1weuA16 GLY 68 HA2 0.09 -0.01 0.36 -0.51 4.01 3.94 1weuA16 GLY 68 HA3 0.09 0.10 0.47 -0.51 4.01 4.17 1weuA16 LEU 69 H 0.08 0.23 0.04 -0.55 8.37 8.18 1weuA16 LEU 69 HA -0.11 0.23 0.86 -0.75 4.35 4.58 1weuA16 LEU 69 HB2 -0.22 -0.15 0.01 -0.04 1.64 1.24 1weuA16 LEU 69 HB3 -0.81 0.17 0.03 -0.04 1.64 0.99 1weuA16 LEU 69 HG -0.03 0.18 -0.35 -0.04 1.64 1.40 1weuA16 LEU 69 HD13 -1.32 -0.03 -0.19 -0.04 0.93 -0.66 1weuA16 LEU 69 HD23 -0.50 0.05 0.00 -0.04 0.89 0.40 1weuA16 THR 70 H -0.05 0.21 -0.09 -0.55 8.28 7.80 1weuA16 THR 70 HA 0.01 -0.01 0.31 -0.75 4.39 3.94 1weuA16 THR 70 HB -0.06 -0.02 0.04 -0.04 4.32 4.24 1weuA16 THR 70 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.10 1weuA16 THR 71 H -0.26 0.06 -0.39 -0.55 8.28 7.14 1weuA16 THR 71 HA -0.25 0.16 0.82 -0.75 4.39 4.37 1weuA16 THR 71 HB -0.06 0.01 -0.16 -0.04 4.32 4.07 1weuA16 THR 71 HG23 -0.10 0.00 -0.25 -0.04 1.22 0.83 1weuA16 LYS 72 H -0.12 0.13 0.11 -0.55 8.42 7.98 1weuA16 LYS 72 HA -0.40 0.10 0.58 -0.75 4.32 3.85 1weuA16 LYS 72 HB2 0.25 0.06 0.19 -0.04 1.87 2.33 1weuA16 LYS 72 HB3 0.04 -0.03 0.20 -0.04 1.79 1.96 1weuA16 LYS 72 HG2 -0.00 -0.06 -0.11 -0.04 1.46 1.24 1weuA16 LYS 72 HG3 -0.01 -0.08 0.23 -0.04 1.46 1.56 1weuA16 LYS 72 HD2 0.16 0.07 0.13 -0.04 1.69 2.02 1weuA16 LYS 72 HD3 0.07 -0.05 0.03 -0.04 1.68 1.69 1weuA16 LYS 72 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1weuA16 LYS 72 HE3 0.12 -0.06 -0.44 -0.04 2.99 2.57 1weuA16 PRO 73 HA -0.04 0.12 0.34 -0.51 4.44 4.34 1weuA16 PRO 73 HB2 0.01 0.07 0.04 -0.04 2.28 2.36 1weuA16 PRO 73 HB3 0.08 -0.12 -0.08 -0.04 2.02 1.86 1weuA16 PRO 73 HG2 -0.06 0.00 0.02 -0.04 2.03 1.95 1weuA16 PRO 73 HG3 -0.26 0.04 0.01 -0.04 2.03 1.78 1weuA16 PRO 73 HD2 -0.33 0.05 0.25 -0.04 3.68 3.61 1weuA16 PRO 73 HD3 -0.44 0.38 0.28 -0.04 3.65 3.83 1weuA16 ARG 74 H -0.05 0.09 -0.20 -0.55 8.46 7.75 1weuA16 ARG 74 HA -0.01 0.12 0.29 -0.75 4.34 3.98 1weuA16 ARG 74 HB2 -0.00 0.05 -0.31 -0.04 1.90 1.60 1weuA16 ARG 74 HB3 0.01 0.02 0.21 -0.04 1.80 1.99 1weuA16 ARG 74 HG2 0.01 0.02 0.04 -0.04 1.67 1.71 1weuA16 ARG 74 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 1weuA16 ARG 74 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.20 1weuA16 ARG 74 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1weuA16 GLY 75 H 0.05 -0.14 -0.68 -0.55 8.43 7.12 1weuA16 GLY 75 HA2 0.03 0.21 0.83 -0.51 4.01 4.57 1weuA16 GLY 75 HA3 0.05 0.00 0.30 -0.51 4.01 3.86 1weuA16 LYS 76 H 0.11 0.18 -0.02 -0.55 8.42 8.14 1weuA16 LYS 76 HA 0.17 0.23 0.90 -0.75 4.32 4.86 1weuA16 LYS 76 HB2 0.10 -0.00 0.15 -0.04 1.87 2.07 1weuA16 LYS 76 HB3 0.16 -0.01 0.12 -0.04 1.79 2.01 1weuA16 LYS 76 HG2 0.09 0.08 -0.38 -0.04 1.46 1.20 1weuA16 LYS 76 HG3 0.07 -0.00 -0.04 -0.04 1.46 1.44 1weuA16 LYS 76 HD2 0.25 -0.00 0.02 -0.04 1.69 1.91 1weuA16 LYS 76 HD3 0.10 0.04 -0.03 -0.04 1.68 1.75 1weuA16 LYS 76 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.97 1weuA16 LYS 76 HE3 0.09 -0.00 -0.03 -0.04 2.99 3.01 1weuA16 TRP 77 H 0.23 0.29 -0.12 -0.55 7.97 7.83 1weuA16 TRP 77 HA 0.11 0.23 0.95 -0.75 4.62 5.15 1weuA16 TRP 77 HB2 0.00 -0.00 -0.12 -0.04 3.23 3.07 1weuA16 TRP 77 HB3 -0.02 0.03 -0.02 -0.04 3.23 3.18 1weuA16 TRP 77 HD1 -0.00 0.04 -0.03 -0.04 7.22 7.18 1weuA16 TRP 77 HE1 -0.00 0.12 -0.09 -0.04 10.20 10.19 1weuA16 TRP 77 HE3 -0.00 -0.03 -0.43 -0.04 7.59 7.09 1weuA16 TRP 77 HZ2 -0.01 0.11 -0.11 -0.04 7.44 7.38 1weuA16 TRP 77 HZ3 0.17 -0.14 -0.16 -0.04 7.13 6.96 1weuA16 TRP 77 HH2 -0.18 -0.04 -0.07 -0.04 7.19 6.86 1weuA16 PHE 78 H -0.26 0.30 0.08 -0.55 8.34 7.91 1weuA16 PHE 78 HA -0.17 -0.03 0.99 -0.75 4.62 4.66 1weuA16 PHE 78 HB2 -0.28 0.08 0.13 -0.04 3.15 3.04 1weuA16 PHE 78 HB3 -0.23 -0.03 0.03 -0.04 3.06 2.80 1weuA16 PHE 78 HD2 -0.08 -0.04 -0.23 -0.04 7.28 6.90 1weuA16 PHE 78 HE2 -0.02 0.04 -0.10 -0.04 7.38 7.26 1weuA16 PHE 78 HZ -0.02 0.10 -0.15 -0.04 7.32 7.21 1weuA16 CYS 79 H -0.18 0.07 0.17 -0.55 8.50 8.00 1weuA16 CYS 79 HA -0.89 0.16 0.31 -0.75 4.58 3.41 1weuA16 CYS 79 HB2 0.20 0.00 0.15 -0.04 2.97 3.28 1weuA16 CYS 79 HB3 -0.49 0.12 0.13 -0.04 2.97 2.68 1weuA16 PRO 80 HA -0.19 0.14 0.47 -0.51 4.44 4.36 1weuA16 PRO 80 HB2 -0.08 0.10 0.18 -0.04 2.28 2.44 1weuA16 PRO 80 HB3 -0.07 0.08 0.16 -0.04 2.02 2.14 1weuA16 PRO 80 HG2 -0.12 0.03 0.01 -0.04 2.03 1.91 1weuA16 PRO 80 HG3 -0.02 0.11 0.10 -0.04 2.03 2.19 1weuA16 PRO 80 HD2 -0.30 -0.00 0.20 -0.04 3.68 3.54 1weuA16 PRO 80 HD3 -0.08 0.19 0.17 -0.04 3.65 3.89 1weuA16 ARG 81 H -0.15 -0.15 -0.95 -0.55 8.46 6.65 1weuA16 ARG 81 HA -0.04 0.29 0.86 -0.75 4.34 4.68 1weuA16 ARG 81 HB2 -0.05 -0.14 0.01 -0.04 1.90 1.68 1weuA16 ARG 81 HB3 0.00 0.06 -0.03 -0.04 1.80 1.79 1weuA16 ARG 81 HG2 -0.02 0.11 0.00 -0.04 1.67 1.72 1weuA16 ARG 81 HG3 -0.06 -0.05 -0.11 -0.04 1.67 1.41 1weuA16 ARG 81 HD2 0.05 -0.07 0.00 -0.04 3.22 3.16 1weuA16 ARG 81 HD3 0.02 0.05 0.01 -0.04 3.22 3.26 1weuA16 CYS 82 H -0.06 0.04 -0.09 -0.55 8.50 7.85 1weuA16 CYS 82 HA 0.02 0.20 0.62 -0.75 4.58 4.67 1weuA16 CYS 82 HB2 0.18 0.08 -0.03 -0.04 2.97 3.15 1weuA16 CYS 82 HB3 0.09 -0.06 0.10 -0.04 2.97 3.06 1weuA16 SER 83 H -0.07 0.29 0.00 -0.55 8.46 8.14 1weuA16 SER 83 HA -0.13 0.03 0.29 -0.75 4.49 3.91 1weuA16 SER 83 HB2 -0.17 0.07 0.10 -0.04 3.95 3.91 1weuA16 SER 83 HB3 -0.13 -0.07 0.07 -0.04 3.93 3.76 1weuA16 GLN 84 H -0.07 0.04 -0.38 -0.55 8.47 7.51 1weuA16 GLN 84 HA -0.04 0.03 0.20 -0.75 4.36 3.79 1weuA16 GLN 84 HB2 -0.03 0.09 -0.28 -0.04 2.15 1.88 1weuA16 GLN 84 HB3 -0.04 0.20 0.22 -0.04 2.02 2.35 1weuA16 GLN 84 HG2 -0.02 -0.03 0.05 -0.04 2.40 2.36 1weuA16 GLN 84 HG3 -0.03 -0.03 0.15 -0.04 2.39 2.44 1weuA16 GLN 84 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.90 1weuA16 GLN 84 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.64 1weuA16 GLU 85 H -0.07 0.04 -0.08 -0.55 8.60 7.95 1weuA16 GLU 85 HA -0.05 0.23 0.78 -0.75 4.29 4.49 1weuA16 GLU 85 HB2 -0.08 -0.08 -0.14 -0.04 2.09 1.75 1weuA16 GLU 85 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.88 1weuA16 GLU 85 HG2 -0.08 0.20 -0.52 -0.04 2.34 1.91 1weuA16 GLU 85 HG3 -0.08 -0.05 -0.09 -0.04 2.34 2.07 1weuA16 SER 86 H -0.04 0.27 0.14 -0.55 8.46 8.28 1weuA16 SER 86 HA -0.03 0.02 0.50 -0.75 4.49 4.22 1weuA16 SER 86 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 1weuA16 SER 86 HB3 -0.03 0.15 -0.11 -0.04 3.93 3.89 1weuA16 GLY 87 H -0.02 0.09 0.09 -0.55 8.43 8.05 1weuA16 GLY 87 HA2 -0.02 0.14 0.63 -0.51 4.01 4.25 1weuA16 GLY 87 HA3 -0.02 0.05 0.32 -0.51 4.01 3.85 1weuA16 PRO 88 HA -0.01 0.01 0.44 -0.51 4.44 4.37 1weuA16 PRO 88 HB2 -0.01 0.03 0.07 -0.04 2.28 2.34 1weuA16 PRO 88 HB3 -0.01 0.07 -0.09 -0.04 2.02 1.95 1weuA16 PRO 88 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1weuA16 PRO 88 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1weuA16 PRO 88 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1weuA16 PRO 88 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 1weuA16 SER 89 H -0.01 0.10 0.19 -0.55 8.46 8.21 1weuA16 SER 89 HA -0.00 0.17 0.68 -0.75 4.49 4.58 1weuA16 SER 89 HB2 -0.00 0.00 0.02 -0.04 3.95 3.93 1weuA16 SER 89 HB3 -0.00 0.06 0.04 -0.04 3.93 3.99 1weuA16 SER 90 H -0.00 0.02 0.08 -0.55 8.46 8.01 1weuA16 SER 90 HA -0.00 0.11 0.55 -0.75 4.49 4.39 1weuA16 SER 90 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 1weuA16 SER 90 HB3 -0.00 0.00 0.10 -0.04 3.93 3.98 1weuA16 GLY 91 H -0.00 0.29 0.12 -0.55 8.43 8.30 1weuA16 GLY 91 HA2 -0.00 0.23 0.69 -0.51 4.01 4.41 1weuA16 GLY 91 HA3 -0.00 0.09 0.08 -0.51 4.01 3.66