============================================================================= 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 23.705 13.274 -55.053 -99.200 -91.000 PHE 18 1.000 28.032 25.652 -32.938 -99.200 -91.000 HIS 22 0.900 25.977 27.681 -22.058 -99.200 -91.000 TYR 38 0.840 1.375 12.683 -10.825 -99.200 -91.000 HIS 42 0.900 0.732 8.059 -2.354 -99.200 -91.000 TYR 46 0.840 12.431 11.317 -8.332 -99.200 -91.000 TRP 61 1.040 2.770 9.699 -15.195 -99.200 -91.000 TRP6 61 1.020 4.605 9.899 -16.664 -99.200 -91.000 PHE 62 1.000 3.869 3.480 -11.058 -99.200 -91.000 HIS 63 0.900 9.892 8.683 -8.101 -99.200 -91.000 PHE 64 1.000 14.004 5.267 -14.720 -99.200 -91.000 TRP 77 1.040 8.808 -0.751 -16.223 -99.200 -91.000 TRP6 77 1.020 7.404 0.288 -14.637 -99.200 -91.000 PHE 78 1.000 1.221 -2.770 -19.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weuA18 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 1weuA18 GLY 1 HA3 0.00 -0.05 0.21 -0.51 4.01 3.66 1weuA18 SER 2 H 0.00 0.21 0.17 -0.55 8.46 8.30 1weuA18 SER 2 HA 0.00 0.11 0.50 -0.75 4.49 4.35 1weuA18 SER 2 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 1weuA18 SER 2 HB3 0.00 0.18 -0.09 -0.04 3.93 3.97 1weuA18 SER 3 H 0.00 0.29 0.23 -0.55 8.46 8.43 1weuA18 SER 3 HA 0.00 0.07 0.48 -0.75 4.49 4.29 1weuA18 SER 3 HB2 0.00 -0.03 0.20 -0.04 3.95 4.08 1weuA18 SER 3 HB3 0.00 0.11 -0.26 -0.04 3.93 3.73 1weuA18 GLY 4 H 0.00 0.17 0.17 -0.55 8.43 8.23 1weuA18 GLY 4 HA2 0.00 0.19 0.76 -0.51 4.01 4.45 1weuA18 GLY 4 HA3 0.00 0.02 0.36 -0.51 4.01 3.88 1weuA18 SER 5 H 0.00 0.27 0.24 -0.55 8.46 8.42 1weuA18 SER 5 HA 0.00 0.10 0.52 -0.75 4.49 4.35 1weuA18 SER 5 HB2 0.00 0.00 0.20 -0.04 3.95 4.11 1weuA18 SER 5 HB3 0.00 0.11 -0.25 -0.04 3.93 3.75 1weuA18 SER 6 H 0.00 0.27 0.23 -0.55 8.46 8.41 1weuA18 SER 6 HA 0.00 0.11 0.62 -0.75 4.49 4.47 1weuA18 SER 6 HB2 0.00 0.02 -0.24 -0.04 3.95 3.70 1weuA18 SER 6 HB3 0.00 0.05 -0.01 -0.04 3.93 3.92 1weuA18 GLY 7 H 0.00 0.14 0.14 -0.55 8.43 8.18 1weuA18 GLY 7 HA2 0.01 0.21 0.84 -0.51 4.01 4.56 1weuA18 GLY 7 HA3 0.01 0.00 0.34 -0.51 4.01 3.85 1weuA18 SER 8 H 0.01 0.23 0.16 -0.55 8.46 8.31 1weuA18 SER 8 HA 0.01 0.11 0.67 -0.75 4.49 4.52 1weuA18 SER 8 HB2 0.01 -0.06 -0.00 -0.04 3.95 3.86 1weuA18 SER 8 HB3 0.01 0.10 0.04 -0.04 3.93 4.04 1weuA18 PRO 9 HA 0.02 0.07 0.44 -0.51 4.44 4.46 1weuA18 PRO 9 HB2 0.03 0.02 0.13 -0.04 2.28 2.41 1weuA18 PRO 9 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 1weuA18 PRO 9 HG2 0.02 0.04 -0.02 -0.04 2.03 2.03 1weuA18 PRO 9 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 1weuA18 PRO 9 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1weuA18 PRO 9 HD3 0.01 0.11 0.13 -0.04 3.65 3.87 1weuA18 GLU 10 H 0.05 0.20 0.22 -0.55 8.60 8.53 1weuA18 GLU 10 HA 0.06 0.14 0.71 -0.75 4.29 4.45 1weuA18 GLU 10 HB2 0.03 0.03 -0.20 -0.04 2.09 1.90 1weuA18 GLU 10 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.94 1weuA18 GLU 10 HG2 0.04 0.07 0.16 -0.04 2.34 2.57 1weuA18 GLU 10 HG3 0.03 0.04 0.14 -0.04 2.34 2.51 1weuA18 TYR 11 H 0.13 0.20 0.19 -0.55 8.29 8.25 1weuA18 TYR 11 HA 0.00 0.18 0.92 -0.75 4.56 4.91 1weuA18 TYR 11 HB2 0.00 -0.02 -0.09 -0.04 3.06 2.91 1weuA18 TYR 11 HB3 0.00 0.05 0.02 -0.04 2.98 3.01 1weuA18 TYR 11 HD2 0.00 0.08 0.08 -0.04 7.15 7.27 1weuA18 TYR 11 HE2 0.00 0.00 0.05 -0.04 6.85 6.86 1weuA18 GLY 12 H -1.17 0.13 0.14 -0.55 8.43 6.98 1weuA18 GLY 12 HA2 -0.08 0.22 0.84 -0.51 4.01 4.47 1weuA18 GLY 12 HA3 -0.22 0.01 0.34 -0.51 4.01 3.63 1weuA18 MET 13 H -0.10 0.24 0.18 -0.55 8.47 8.25 1weuA18 MET 13 HA -0.03 0.11 0.66 -0.75 4.52 4.50 1weuA18 MET 13 HB2 -0.00 -0.04 0.02 -0.04 2.15 2.09 1weuA18 MET 13 HB3 0.02 0.06 0.06 -0.04 2.03 2.13 1weuA18 MET 13 HG2 0.05 -0.04 -0.03 -0.04 2.63 2.57 1weuA18 MET 13 HG3 0.09 0.19 0.13 -0.04 2.56 2.93 1weuA18 MET 13 HE3 0.15 -0.02 -0.09 -0.04 2.10 2.09 1weuA18 PRO 14 HA -0.02 0.07 0.43 -0.51 4.44 4.41 1weuA18 PRO 14 HB2 -0.00 0.02 0.14 -0.04 2.28 2.39 1weuA18 PRO 14 HB3 0.01 0.07 0.14 -0.04 2.02 2.19 1weuA18 PRO 14 HG2 0.02 0.04 -0.03 -0.04 2.03 2.02 1weuA18 PRO 14 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1weuA18 PRO 14 HD2 0.02 0.11 0.21 -0.04 3.68 3.99 1weuA18 PRO 14 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 1weuA18 SER 15 H 0.00 0.19 0.21 -0.55 8.46 8.32 1weuA18 SER 15 HA 0.01 0.18 0.78 -0.75 4.49 4.70 1weuA18 SER 15 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1weuA18 SER 15 HB3 0.00 0.09 -0.10 -0.04 3.93 3.89 1weuA18 VAL 16 H 0.02 0.22 0.18 -0.55 8.24 8.11 1weuA18 VAL 16 HA 0.03 0.18 0.95 -0.75 4.13 4.54 1weuA18 VAL 16 HB 0.02 -0.01 0.03 -0.04 2.12 2.13 1weuA18 VAL 16 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 1weuA18 VAL 16 HG23 0.02 -0.01 -0.27 -0.04 0.95 0.65 1weuA18 THR 17 H 0.05 0.26 0.20 -0.55 8.28 8.23 1weuA18 THR 17 HA 0.07 0.12 0.80 -0.75 4.39 4.62 1weuA18 THR 17 HB 0.03 -0.01 -0.00 -0.04 4.32 4.29 1weuA18 THR 17 HG23 0.04 0.03 0.05 -0.04 1.22 1.30 1weuA18 PHE 18 H 0.17 0.12 0.16 -0.55 8.34 8.24 1weuA18 PHE 18 HA 0.00 0.20 0.84 -0.75 4.62 4.92 1weuA18 PHE 18 HB2 0.01 0.00 0.02 -0.04 3.15 3.14 1weuA18 PHE 18 HB3 0.01 0.01 0.00 -0.04 3.06 3.04 1weuA18 PHE 18 HD2 0.01 0.02 -0.02 -0.04 7.28 7.24 1weuA18 PHE 18 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1weuA18 PHE 18 HZ 0.01 -0.00 0.03 -0.04 7.32 7.32 1weuA18 GLY 19 H -1.63 0.20 0.13 -0.55 8.43 6.59 1weuA18 GLY 19 HA2 -0.18 0.13 0.78 -0.51 4.01 4.22 1weuA18 GLY 19 HA3 -0.29 0.05 0.29 -0.51 4.01 3.54 1weuA18 SER 20 H -0.12 0.28 0.17 -0.55 8.46 8.25 1weuA18 SER 20 HA -0.10 0.15 0.73 -0.75 4.49 4.51 1weuA18 SER 20 HB2 0.08 0.01 -0.22 -0.04 3.95 3.78 1weuA18 SER 20 HB3 0.07 -0.00 -0.05 -0.04 3.93 3.91 1weuA18 VAL 21 H 0.03 0.26 0.16 -0.55 8.24 8.14 1weuA18 VAL 21 HA -0.21 0.07 0.51 -0.75 4.13 3.75 1weuA18 VAL 21 HB -0.07 0.15 -0.12 -0.04 2.12 2.04 1weuA18 VAL 21 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1weuA18 VAL 21 HG23 -0.08 -0.03 -0.01 -0.04 0.95 0.80 1weuA18 HIS 22 H -0.33 0.24 0.13 -0.55 8.41 7.90 1weuA18 HIS 22 HA -0.01 0.09 0.50 -0.75 4.63 4.45 1weuA18 HIS 22 HB2 -0.00 0.10 0.05 -0.04 3.26 3.36 1weuA18 HIS 22 HB3 -0.00 0.13 0.10 -0.04 3.20 3.38 1weuA18 HIS 22 HD2 0.01 -0.02 -0.24 -0.04 6.97 6.69 1weuA18 HIS 22 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.65 1weuA18 PRO 23 HA 0.02 0.05 0.47 -0.51 4.44 4.47 1weuA18 PRO 23 HB2 0.01 0.03 0.10 -0.04 2.28 2.37 1weuA18 PRO 23 HB3 0.02 0.03 -0.06 -0.04 2.02 1.98 1weuA18 PRO 23 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 1weuA18 PRO 23 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1weuA18 PRO 23 HD2 0.10 0.12 0.24 -0.04 3.68 4.10 1weuA18 PRO 23 HD3 0.04 0.13 0.15 -0.04 3.65 3.93 1weuA18 SER 24 H 0.02 0.18 0.17 -0.55 8.46 8.29 1weuA18 SER 24 HA 0.05 0.17 0.91 -0.75 4.49 4.87 1weuA18 SER 24 HB2 0.07 0.09 -0.06 -0.04 3.95 4.01 1weuA18 SER 24 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 1weuA18 ASP 25 H 0.02 0.25 0.02 -0.55 8.40 8.14 1weuA18 ASP 25 HA 0.00 0.17 0.91 -0.75 4.63 4.96 1weuA18 ASP 25 HB2 0.00 -0.02 0.06 -0.04 2.71 2.71 1weuA18 ASP 25 HB3 0.00 0.06 -0.06 -0.04 2.70 2.66 1weuA18 VAL 26 H 0.00 0.23 -0.07 -0.55 8.24 7.86 1weuA18 VAL 26 HA 0.00 0.21 0.93 -0.75 4.13 4.52 1weuA18 VAL 26 HB 0.00 0.01 0.11 -0.04 2.12 2.21 1weuA18 VAL 26 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1weuA18 VAL 26 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.66 1weuA18 LEU 27 H -0.00 0.20 -0.08 -0.55 8.37 7.94 1weuA18 LEU 27 HA -0.00 0.04 0.24 -0.75 4.35 3.87 1weuA18 LEU 27 HB2 -0.00 -0.03 -0.06 -0.04 1.64 1.51 1weuA18 LEU 27 HB3 -0.00 0.08 0.11 -0.04 1.64 1.79 1weuA18 LEU 27 HG -0.00 0.02 0.02 -0.04 1.64 1.64 1weuA18 LEU 27 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 1weuA18 LEU 27 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 1weuA18 ASP 28 H -0.00 -0.08 -0.47 -0.55 8.40 7.29 1weuA18 ASP 28 HA -0.00 0.08 0.47 -0.75 4.63 4.42 1weuA18 ASP 28 HB2 -0.01 0.08 0.07 -0.04 2.71 2.81 1weuA18 ASP 28 HB3 -0.00 -0.11 0.06 -0.04 2.70 2.60 1weuA18 MET 29 H -0.00 0.19 0.37 -0.55 8.47 8.48 1weuA18 MET 29 HA -0.00 -0.02 0.31 -0.75 4.52 4.05 1weuA18 MET 29 HB2 -0.00 -0.06 0.16 -0.04 2.15 2.21 1weuA18 MET 29 HB3 -0.00 0.09 0.08 -0.04 2.03 2.16 1weuA18 MET 29 HG2 -0.00 -0.04 0.08 -0.04 2.63 2.62 1weuA18 MET 29 HG3 -0.00 -0.03 0.10 -0.04 2.56 2.59 1weuA18 MET 29 HE3 -0.00 -0.03 0.05 -0.04 2.10 2.08 1weuA18 PRO 30 HA -0.01 0.09 0.45 -0.51 4.44 4.46 1weuA18 PRO 30 HB2 -0.01 0.01 0.13 -0.04 2.28 2.38 1weuA18 PRO 30 HB3 -0.01 0.08 0.05 -0.04 2.02 2.10 1weuA18 PRO 30 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.99 1weuA18 PRO 30 HG3 -0.00 0.02 0.06 -0.04 2.03 2.06 1weuA18 PRO 30 HD2 -0.00 0.06 0.21 -0.04 3.68 3.90 1weuA18 PRO 30 HD3 -0.00 0.12 0.17 -0.04 3.65 3.89 1weuA18 VAL 31 H -0.01 0.12 0.19 -0.55 8.24 7.99 1weuA18 VAL 31 HA -0.00 0.20 0.94 -0.75 4.13 4.51 1weuA18 VAL 31 HB -0.01 0.04 -0.01 -0.04 2.12 2.10 1weuA18 VAL 31 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1weuA18 VAL 31 HG23 0.00 -0.01 0.03 -0.04 0.95 0.92 1weuA18 ASP 32 H 0.00 0.18 0.19 -0.55 8.40 8.23 1weuA18 ASP 32 HA 0.00 0.27 0.97 -0.75 4.63 5.12 1weuA18 ASP 32 HB2 0.00 -0.11 0.05 -0.04 2.71 2.62 1weuA18 ASP 32 HB3 0.00 0.07 0.11 -0.04 2.70 2.84 1weuA18 PRO 33 HA 0.03 0.08 0.39 -0.51 4.44 4.43 1weuA18 PRO 33 HB2 0.03 -0.01 0.11 -0.04 2.28 2.38 1weuA18 PRO 33 HB3 0.03 0.10 0.07 -0.04 2.02 2.18 1weuA18 PRO 33 HG2 0.01 0.06 -0.01 -0.04 2.03 2.05 1weuA18 PRO 33 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1weuA18 PRO 33 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1weuA18 PRO 33 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 1weuA18 ASN 34 H 0.01 -0.08 -0.84 -0.55 8.53 7.07 1weuA18 ASN 34 HA 0.00 0.03 0.29 -0.75 4.76 4.32 1weuA18 ASN 34 HB2 0.00 -0.04 0.03 -0.04 2.88 2.83 1weuA18 ASN 34 HB3 0.00 0.03 -0.07 -0.04 2.79 2.71 1weuA18 ASN 34 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.97 1weuA18 ASN 34 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 1weuA18 GLU 35 H 0.01 0.05 -0.28 -0.55 8.60 7.83 1weuA18 GLU 35 HA 0.01 -0.02 0.32 -0.75 4.29 3.84 1weuA18 GLU 35 HB2 0.03 -0.04 0.02 -0.04 2.09 2.06 1weuA18 GLU 35 HB3 0.02 0.07 0.03 -0.04 1.99 2.08 1weuA18 GLU 35 HG2 0.00 -0.07 0.06 -0.04 2.34 2.29 1weuA18 GLU 35 HG3 0.00 -0.02 0.02 -0.04 2.34 2.31 1weuA18 PRO 36 HA -0.02 0.13 0.43 -0.51 4.44 4.47 1weuA18 PRO 36 HB2 -0.03 0.03 0.13 -0.04 2.28 2.37 1weuA18 PRO 36 HB3 -0.04 0.06 0.06 -0.04 2.02 2.05 1weuA18 PRO 36 HG2 0.17 -0.01 -0.02 -0.04 2.03 2.12 1weuA18 PRO 36 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 1weuA18 PRO 36 HD2 0.03 0.04 0.19 -0.04 3.68 3.89 1weuA18 PRO 36 HD3 0.01 0.12 0.17 -0.04 3.65 3.92 1weuA18 THR 37 H -0.10 0.20 0.14 -0.55 8.28 7.98 1weuA18 THR 37 HA 0.14 0.18 0.69 -0.75 4.39 4.65 1weuA18 THR 37 HB 0.15 -0.24 -0.51 -0.04 4.32 3.67 1weuA18 THR 37 HG23 0.06 -0.04 -0.60 -0.04 1.22 0.60 1weuA18 TYR 38 H 0.19 0.16 0.15 -0.55 8.29 8.24 1weuA18 TYR 38 HA 0.04 0.25 0.95 -0.75 4.56 5.04 1weuA18 TYR 38 HB2 -0.13 -0.15 0.10 -0.04 3.06 2.84 1weuA18 TYR 38 HB3 -0.03 0.07 0.03 -0.04 2.98 3.01 1weuA18 TYR 38 HD2 -0.01 -0.02 -0.20 -0.04 7.15 6.88 1weuA18 TYR 38 HE2 -0.07 0.00 -0.09 -0.04 6.85 6.65 1weuA18 CYS 39 H 0.01 0.04 0.13 -0.55 8.50 8.13 1weuA18 CYS 39 HA 0.13 0.22 0.59 -0.75 4.58 4.76 1weuA18 CYS 39 HB2 0.04 -0.05 0.02 -0.04 2.97 2.94 1weuA18 CYS 39 HB3 -0.58 0.06 0.10 -0.04 2.97 2.51 1weuA18 LEU 40 H 0.42 0.04 0.24 -0.55 8.37 8.52 1weuA18 LEU 40 HA -0.00 0.18 0.45 -0.75 4.35 4.22 1weuA18 LEU 40 HB2 0.07 -0.03 0.13 -0.04 1.64 1.76 1weuA18 LEU 40 HB3 0.01 0.10 0.08 -0.04 1.64 1.78 1weuA18 LEU 40 HG 0.30 -0.11 0.17 -0.04 1.64 1.95 1weuA18 LEU 40 HD13 -0.11 0.01 0.04 -0.04 0.93 0.83 1weuA18 LEU 40 HD23 0.05 0.01 0.05 -0.04 0.89 0.96 1weuA18 CYS 41 H 0.12 -0.04 -0.16 -0.55 8.50 7.87 1weuA18 CYS 41 HA 0.03 0.12 0.31 -0.75 4.58 4.29 1weuA18 CYS 41 HB2 0.13 -0.03 0.06 -0.04 2.97 3.09 1weuA18 CYS 41 HB3 0.12 0.08 0.03 -0.04 2.97 3.16 1weuA18 HIS 42 H 0.06 0.27 -1.11 -0.55 8.41 7.09 1weuA18 HIS 42 HA 0.06 0.08 0.08 -0.75 4.63 4.09 1weuA18 HIS 42 HB2 0.06 0.18 -0.22 -0.04 3.26 3.25 1weuA18 HIS 42 HB3 0.04 -0.06 0.18 -0.04 3.20 3.32 1weuA18 HIS 42 HD2 0.01 0.07 -0.12 -0.04 6.97 6.88 1weuA18 HIS 42 HE1 0.02 -0.07 0.00 -0.04 7.75 7.66 1weuA18 GLN 43 H 0.21 -0.06 -0.14 -0.55 8.47 7.93 1weuA18 GLN 43 HA 0.15 0.32 0.83 -0.75 4.36 4.91 1weuA18 GLN 43 HB2 0.36 -0.16 -0.13 -0.04 2.15 2.17 1weuA18 GLN 43 HB3 0.24 0.04 -0.03 -0.04 2.02 2.23 1weuA18 GLN 43 HG2 0.17 0.04 -0.45 -0.04 2.40 2.12 1weuA18 GLN 43 HG3 0.15 -0.04 -0.11 -0.04 2.39 2.35 1weuA18 GLN 43 HE21 0.08 -0.01 -0.01 -0.04 6.97 6.99 1weuA18 GLN 43 HE22 0.10 0.02 -0.10 -0.04 7.69 7.67 1weuA18 VAL 44 H 0.15 0.13 0.06 -0.55 8.24 8.03 1weuA18 VAL 44 HA 0.10 0.42 0.43 -0.75 4.13 4.33 1weuA18 VAL 44 HB 0.09 0.03 -0.09 -0.04 2.12 2.11 1weuA18 VAL 44 HG13 0.06 0.04 -0.02 -0.04 0.97 1.01 1weuA18 VAL 44 HG23 0.17 -0.05 0.02 -0.04 0.95 1.05 1weuA18 SER 45 H 0.05 0.24 0.20 -0.55 8.46 8.41 1weuA18 SER 45 HA -0.14 -0.10 0.38 -0.75 4.49 3.88 1weuA18 SER 45 HB2 -0.39 0.08 0.01 -0.04 3.95 3.60 1weuA18 SER 45 HB3 -0.22 -0.11 0.11 -0.04 3.93 3.67 1weuA18 TYR 46 H -0.76 0.03 0.20 -0.55 8.29 7.22 1weuA18 TYR 46 HA -0.03 0.19 0.70 -0.75 4.56 4.66 1weuA18 TYR 46 HB2 -0.05 -0.15 0.11 -0.04 3.06 2.92 1weuA18 TYR 46 HB3 -0.03 0.06 0.04 -0.04 2.98 3.01 1weuA18 TYR 46 HD2 -0.05 0.07 -0.06 -0.04 7.15 7.07 1weuA18 TYR 46 HE2 -0.27 -0.10 -0.02 -0.04 6.85 6.41 1weuA18 GLY 47 H 0.11 0.09 0.09 -0.55 8.43 8.18 1weuA18 GLY 47 HA2 -0.02 0.08 0.29 -0.51 4.01 3.85 1weuA18 GLY 47 HA3 0.00 -0.05 0.37 -0.51 4.01 3.83 1weuA18 GLU 48 H 0.00 0.01 -0.02 -0.55 8.60 8.05 1weuA18 GLU 48 HA -0.38 -0.00 0.38 -0.75 4.29 3.52 1weuA18 GLU 48 HB2 0.09 -0.05 0.09 -0.04 2.09 2.18 1weuA18 GLU 48 HB3 -0.72 -0.10 0.02 -0.04 1.99 1.15 1weuA18 GLU 48 HG2 -0.64 0.05 0.07 -0.04 2.34 1.78 1weuA18 GLU 48 HG3 -0.23 0.01 0.11 -0.04 2.34 2.19 1weuA18 MET 49 H -0.00 0.17 0.25 -0.55 8.47 8.34 1weuA18 MET 49 HA 0.28 0.10 0.64 -0.75 4.52 4.78 1weuA18 MET 49 HB2 0.15 0.08 0.02 -0.04 2.15 2.36 1weuA18 MET 49 HB3 0.48 -0.17 0.08 -0.04 2.03 2.38 1weuA18 MET 49 HG2 0.00 -0.02 0.30 -0.04 2.63 2.87 1weuA18 MET 49 HG3 -0.05 0.59 -0.29 -0.04 2.56 2.77 1weuA18 MET 49 HE3 -0.19 -0.07 -0.01 -0.04 2.10 1.79 1weuA18 ILE 50 H 0.09 0.02 0.19 -0.55 8.25 8.00 1weuA18 ILE 50 HA -0.03 0.23 0.96 -0.75 4.18 4.59 1weuA18 ILE 50 HB -0.53 -0.03 0.03 -0.04 1.89 1.33 1weuA18 ILE 50 HG12 -0.42 0.05 -0.44 -0.04 1.49 0.64 1weuA18 ILE 50 HG13 -2.26 -0.01 -0.25 -0.04 1.21 -1.35 1weuA18 ILE 50 HG23 -0.78 0.00 -0.22 -0.04 0.93 -0.10 1weuA18 ILE 50 HD13 -0.62 0.00 -0.15 -0.04 0.88 0.06 1weuA18 GLY 51 H -0.09 -0.23 0.14 -0.55 8.43 7.70 1weuA18 GLY 51 HA2 -0.94 0.02 0.35 -0.51 4.01 2.93 1weuA18 GLY 51 HA3 -1.27 0.18 0.37 -0.51 4.01 2.79 1weuA18 CYS 52 H -0.22 -0.11 -0.23 -0.55 8.50 7.39 1weuA18 CYS 52 HA 0.28 0.10 0.34 -0.75 4.58 4.55 1weuA18 CYS 52 HB2 -0.17 0.15 0.12 -0.04 2.97 3.04 1weuA18 CYS 52 HB3 0.26 -0.13 0.16 -0.04 2.97 3.22 1weuA18 ASP 53 H -0.38 0.18 0.25 -0.55 8.40 7.90 1weuA18 ASP 53 HA -0.12 0.28 0.71 -0.75 4.63 4.75 1weuA18 ASP 53 HB2 0.17 -0.06 -0.18 -0.04 2.71 2.60 1weuA18 ASP 53 HB3 0.27 0.02 0.13 -0.04 2.70 3.08 1weuA18 ASN 54 H -0.56 -0.07 -0.34 -0.55 8.53 7.01 1weuA18 ASN 54 HA -0.15 0.31 0.86 -0.75 4.76 5.03 1weuA18 ASN 54 HB2 -0.85 0.02 -0.01 -0.04 2.88 1.99 1weuA18 ASN 54 HB3 -0.35 -0.12 0.09 -0.04 2.79 2.36 1weuA18 ASN 54 HD21 0.06 0.08 -0.05 -0.04 7.03 7.08 1weuA18 ASN 54 HD22 0.12 0.13 0.04 -0.04 7.74 7.99 1weuA18 PRO 55 HA -0.05 0.14 0.36 -0.51 4.44 4.37 1weuA18 PRO 55 HB2 -0.01 0.06 0.09 -0.04 2.28 2.37 1weuA18 PRO 55 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 1weuA18 PRO 55 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 1weuA18 PRO 55 HG3 0.02 0.07 0.06 -0.04 2.03 2.13 1weuA18 PRO 55 HD2 0.03 0.04 0.23 -0.04 3.68 3.94 1weuA18 PRO 55 HD3 0.00 0.34 0.18 -0.04 3.65 4.13 1weuA18 ASP 56 H -0.04 -0.04 -0.80 -0.55 8.40 6.97 1weuA18 ASP 56 HA -0.00 0.29 0.83 -0.75 4.63 4.99 1weuA18 ASP 56 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 1weuA18 ASP 56 HB3 0.01 0.04 0.11 -0.04 2.70 2.81 1weuA18 CYS 57 H -0.05 0.31 -0.25 -0.55 8.50 7.96 1weuA18 CYS 57 HA -0.00 0.13 0.73 -0.75 4.58 4.67 1weuA18 CYS 57 HB2 -0.07 0.10 0.00 -0.04 2.97 2.96 1weuA18 CYS 57 HB3 -0.11 0.07 0.11 -0.04 2.97 3.00 1weuA18 SER 58 H 0.05 0.02 0.17 -0.55 8.46 8.15 1weuA18 SER 58 HA 0.03 0.24 0.60 -0.75 4.49 4.61 1weuA18 SER 58 HB2 0.04 0.05 0.08 -0.04 3.95 4.08 1weuA18 SER 58 HB3 0.07 -0.10 0.13 -0.04 3.93 3.98 1weuA18 ILE 59 H 0.09 -0.15 0.10 -0.55 8.25 7.73 1weuA18 ILE 59 HA 0.07 0.35 0.83 -0.75 4.18 4.68 1weuA18 ILE 59 HB -0.01 -0.23 0.10 -0.04 1.89 1.70 1weuA18 ILE 59 HG12 0.16 0.22 -0.01 -0.04 1.49 1.82 1weuA18 ILE 59 HG13 0.10 0.10 -0.15 -0.04 1.21 1.22 1weuA18 ILE 59 HG23 -0.21 -0.03 -0.11 -0.04 0.93 0.54 1weuA18 ILE 59 HD13 0.21 -0.04 0.02 -0.04 0.88 1.04 1weuA18 GLU 60 H -0.02 -0.10 0.04 -0.55 8.60 7.98 1weuA18 GLU 60 HA -0.19 -0.15 0.35 -0.75 4.29 3.55 1weuA18 GLU 60 HB2 -0.32 0.09 0.08 -0.04 2.09 1.90 1weuA18 GLU 60 HB3 -0.12 0.02 -0.29 -0.04 1.99 1.55 1weuA18 GLU 60 HG2 -0.15 0.34 -0.14 -0.04 2.34 2.35 1weuA18 GLU 60 HG3 -0.77 -0.03 0.08 -0.04 2.34 1.58 1weuA18 TRP 61 H -1.04 -0.01 -0.80 -0.55 7.97 5.57 1weuA18 TRP 61 HA -0.35 -0.08 0.66 -0.75 4.62 4.10 1weuA18 TRP 61 HB2 -0.21 0.16 -0.03 -0.04 3.23 3.11 1weuA18 TRP 61 HB3 -0.35 -0.05 0.00 -0.04 3.23 2.78 1weuA18 TRP 61 HD1 -0.06 0.12 -0.10 -0.04 7.22 7.14 1weuA18 TRP 61 HE1 -0.11 -0.02 -0.02 -0.04 10.20 10.01 1weuA18 TRP 61 HE3 -0.20 -0.17 0.16 -0.04 7.59 7.34 1weuA18 TRP 61 HZ2 -0.09 0.00 -0.01 -0.04 7.44 7.30 1weuA18 TRP 61 HZ3 -0.09 -0.03 -0.14 -0.04 7.13 6.83 1weuA18 TRP 61 HH2 -0.07 0.02 -0.06 -0.04 7.19 7.03 1weuA18 PHE 62 H 0.04 0.11 0.23 -0.55 8.34 8.17 1weuA18 PHE 62 HA -0.14 0.08 0.74 -0.75 4.62 4.55 1weuA18 PHE 62 HB2 0.01 0.11 -0.03 -0.04 3.15 3.20 1weuA18 PHE 62 HB3 0.06 -0.08 0.18 -0.04 3.06 3.17 1weuA18 PHE 62 HD2 0.17 -0.14 -0.01 -0.04 7.28 7.26 1weuA18 PHE 62 HE2 0.11 0.04 -0.00 -0.04 7.38 7.49 1weuA18 PHE 62 HZ 0.04 -0.06 0.04 -0.04 7.32 7.30 1weuA18 HIS 63 H 0.16 0.04 0.12 -0.55 8.41 8.19 1weuA18 HIS 63 HA 0.17 0.43 0.77 -0.75 4.63 5.25 1weuA18 HIS 63 HB2 0.19 -0.04 -0.03 -0.04 3.26 3.34 1weuA18 HIS 63 HB3 0.27 -0.11 0.12 -0.04 3.20 3.43 1weuA18 HIS 63 HD2 -0.84 0.34 -0.01 -0.04 6.97 6.41 1weuA18 HIS 63 HE1 -0.01 -0.00 -0.21 -0.04 7.75 7.49 1weuA18 PHE 64 H 0.50 0.20 0.10 -0.55 8.34 8.59 1weuA18 PHE 64 HA -0.02 0.18 0.76 -0.75 4.62 4.79 1weuA18 PHE 64 HB2 0.07 -0.05 0.15 -0.04 3.15 3.28 1weuA18 PHE 64 HB3 0.02 0.32 0.04 -0.04 3.06 3.40 1weuA18 PHE 64 HD2 -0.01 0.00 -0.34 -0.04 7.28 6.90 1weuA18 PHE 64 HE2 -0.05 -0.17 -0.26 -0.04 7.38 6.86 1weuA18 PHE 64 HZ -0.06 0.13 -0.05 -0.04 7.32 7.30 1weuA18 ALA 65 H 0.27 0.15 0.08 -0.55 8.40 8.35 1weuA18 ALA 65 HA 0.13 0.15 0.52 -0.75 4.34 4.38 1weuA18 ALA 65 HB3 0.09 0.05 0.13 -0.04 1.41 1.63 1weuA18 CYS 66 H 0.19 -0.02 -1.16 -0.55 8.50 6.96 1weuA18 CYS 66 HA 0.13 0.32 0.83 -0.75 4.58 5.11 1weuA18 CYS 66 HB2 0.19 -0.00 0.01 -0.04 2.97 3.13 1weuA18 CYS 66 HB3 0.29 -0.17 -0.14 -0.04 2.97 2.91 1weuA18 VAL 67 H 0.13 -0.10 -0.03 -0.55 8.24 7.70 1weuA18 VAL 67 HA 0.08 0.25 0.83 -0.75 4.13 4.54 1weuA18 VAL 67 HB 0.26 0.05 0.02 -0.04 2.12 2.42 1weuA18 VAL 67 HG13 0.07 -0.02 -0.23 -0.04 0.97 0.74 1weuA18 VAL 67 HG23 0.20 -0.02 -0.08 -0.04 0.95 1.01 1weuA18 GLY 68 H 0.10 0.10 0.23 -0.55 8.43 8.32 1weuA18 GLY 68 HA2 0.07 0.01 0.30 -0.51 4.01 3.88 1weuA18 GLY 68 HA3 0.08 0.27 0.96 -0.51 4.01 4.81 1weuA18 LEU 69 H 0.04 0.39 0.13 -0.55 8.37 8.39 1weuA18 LEU 69 HA -0.07 0.23 0.90 -0.75 4.35 4.65 1weuA18 LEU 69 HB2 -0.59 -0.12 0.16 -0.04 1.64 1.05 1weuA18 LEU 69 HB3 -0.94 0.03 -0.11 -0.04 1.64 0.58 1weuA18 LEU 69 HG -0.01 0.08 -0.41 -0.04 1.64 1.25 1weuA18 LEU 69 HD13 -1.42 -0.02 -0.14 -0.04 0.93 -0.69 1weuA18 LEU 69 HD23 -0.52 0.03 -0.06 -0.04 0.89 0.30 1weuA18 THR 70 H 0.02 0.25 -0.05 -0.55 8.28 7.95 1weuA18 THR 70 HA 0.11 0.04 0.36 -0.75 4.39 4.14 1weuA18 THR 70 HB 0.04 0.03 0.04 -0.04 4.32 4.39 1weuA18 THR 70 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 1weuA18 THR 71 H -0.00 0.09 -0.25 -0.55 8.28 7.57 1weuA18 THR 71 HA 0.17 0.13 0.77 -0.75 4.39 4.71 1weuA18 THR 71 HB 0.06 0.10 -0.06 -0.04 4.32 4.38 1weuA18 THR 71 HG23 0.06 0.06 -0.17 -0.04 1.22 1.13 1weuA18 LYS 72 H 0.35 0.12 0.03 -0.55 8.42 8.37 1weuA18 LYS 72 HA -0.31 -0.01 0.29 -0.75 4.32 3.54 1weuA18 LYS 72 HB2 0.40 -0.04 0.12 -0.04 1.87 2.31 1weuA18 LYS 72 HB3 0.13 0.05 0.02 -0.04 1.79 1.94 1weuA18 LYS 72 HG2 0.13 -0.07 0.06 -0.04 1.46 1.54 1weuA18 LYS 72 HG3 0.28 0.08 0.09 -0.04 1.46 1.87 1weuA18 LYS 72 HD2 0.07 0.03 -0.10 -0.04 1.69 1.65 1weuA18 LYS 72 HD3 0.02 -0.19 -0.25 -0.04 1.68 1.22 1weuA18 LYS 72 HE2 0.04 -0.02 0.07 -0.04 2.99 3.03 1weuA18 LYS 72 HE3 0.03 -0.00 0.19 -0.04 2.99 3.17 1weuA18 PRO 73 HA 0.02 0.15 0.44 -0.51 4.44 4.54 1weuA18 PRO 73 HB2 0.12 0.06 0.09 -0.04 2.28 2.51 1weuA18 PRO 73 HB3 0.13 -0.14 -0.01 -0.04 2.02 1.96 1weuA18 PRO 73 HG2 -0.10 -0.03 0.16 -0.04 2.03 2.02 1weuA18 PRO 73 HG3 -0.44 0.02 0.04 -0.04 2.03 1.61 1weuA18 PRO 73 HD2 -0.38 0.09 0.19 -0.04 3.68 3.54 1weuA18 PRO 73 HD3 -0.54 0.14 0.11 -0.04 3.65 3.32 1weuA18 ARG 74 H -0.02 0.10 0.03 -0.55 8.46 8.03 1weuA18 ARG 74 HA 0.03 0.08 0.31 -0.75 4.34 4.01 1weuA18 ARG 74 HB2 0.04 -0.05 -0.17 -0.04 1.90 1.67 1weuA18 ARG 74 HB3 0.03 0.20 -0.01 -0.04 1.80 1.98 1weuA18 ARG 74 HG2 0.03 0.02 0.18 -0.04 1.67 1.85 1weuA18 ARG 74 HG3 0.03 0.00 0.06 -0.04 1.67 1.73 1weuA18 ARG 74 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 1weuA18 ARG 74 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 1weuA18 GLY 75 H 0.09 -0.10 -0.28 -0.55 8.43 7.58 1weuA18 GLY 75 HA2 0.05 0.22 0.68 -0.51 4.01 4.45 1weuA18 GLY 75 HA3 0.06 0.02 0.25 -0.51 4.01 3.83 1weuA18 LYS 76 H 0.11 0.15 -0.02 -0.55 8.42 8.11 1weuA18 LYS 76 HA 0.19 0.28 0.83 -0.75 4.32 4.86 1weuA18 LYS 76 HB2 0.04 -0.01 0.05 -0.04 1.87 1.92 1weuA18 LYS 76 HB3 0.02 -0.01 0.18 -0.04 1.79 1.94 1weuA18 LYS 76 HG2 0.07 0.15 -0.17 -0.04 1.46 1.47 1weuA18 LYS 76 HG3 0.02 0.00 -0.05 -0.04 1.46 1.39 1weuA18 LYS 76 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1weuA18 LYS 76 HD3 0.16 -0.05 0.01 -0.04 1.68 1.76 1weuA18 LYS 76 HE2 0.15 0.08 0.05 -0.04 2.99 3.24 1weuA18 LYS 76 HE3 0.06 0.00 0.00 -0.04 2.99 3.01 1weuA18 TRP 77 H 0.30 0.17 -0.16 -0.55 7.97 7.73 1weuA18 TRP 77 HA 0.07 0.11 0.65 -0.75 4.62 4.69 1weuA18 TRP 77 HB2 -0.02 -0.05 0.04 -0.04 3.23 3.17 1weuA18 TRP 77 HB3 -0.03 0.08 0.02 -0.04 3.23 3.27 1weuA18 TRP 77 HD1 -0.06 0.02 -0.02 -0.04 7.22 7.13 1weuA18 TRP 77 HE1 -0.09 0.09 -0.13 -0.04 10.20 10.03 1weuA18 TRP 77 HE3 -0.04 0.02 -0.46 -0.04 7.59 7.08 1weuA18 TRP 77 HZ2 -0.11 0.04 -0.16 -0.04 7.44 7.17 1weuA18 TRP 77 HZ3 0.18 -0.15 -0.20 -0.04 7.13 6.93 1weuA18 TRP 77 HH2 -0.30 -0.05 -0.10 -0.04 7.19 6.71 1weuA18 PHE 78 H -0.34 0.27 0.18 -0.55 8.34 7.89 1weuA18 PHE 78 HA -0.23 -0.06 0.97 -0.75 4.62 4.55 1weuA18 PHE 78 HB2 -0.28 0.12 0.10 -0.04 3.15 3.05 1weuA18 PHE 78 HB3 -0.27 -0.03 0.01 -0.04 3.06 2.73 1weuA18 PHE 78 HD2 -0.09 -0.06 -0.41 -0.04 7.28 6.68 1weuA18 PHE 78 HE2 -0.04 0.07 -0.14 -0.04 7.38 7.24 1weuA18 PHE 78 HZ -0.03 0.11 -0.15 -0.04 7.32 7.21 1weuA18 CYS 79 H -0.34 0.04 0.18 -0.55 8.50 7.83 1weuA18 CYS 79 HA -0.98 0.17 0.35 -0.75 4.58 3.37 1weuA18 CYS 79 HB2 0.07 -0.02 0.16 -0.04 2.97 3.14 1weuA18 CYS 79 HB3 -0.62 0.12 0.14 -0.04 2.97 2.57 1weuA18 PRO 80 HA -0.20 0.18 0.43 -0.51 4.44 4.34 1weuA18 PRO 80 HB2 -0.13 0.10 0.17 -0.04 2.28 2.37 1weuA18 PRO 80 HB3 -0.11 0.08 0.15 -0.04 2.02 2.11 1weuA18 PRO 80 HG2 -0.18 0.03 0.02 -0.04 2.03 1.86 1weuA18 PRO 80 HG3 -0.10 0.10 0.11 -0.04 2.03 2.10 1weuA18 PRO 80 HD2 -0.44 -0.01 0.21 -0.04 3.68 3.40 1weuA18 PRO 80 HD3 -0.29 0.18 0.19 -0.04 3.65 3.68 1weuA18 ARG 81 H -0.18 -0.17 -0.97 -0.55 8.46 6.59 1weuA18 ARG 81 HA -0.06 0.31 0.88 -0.75 4.34 4.71 1weuA18 ARG 81 HB2 -0.05 -0.15 0.02 -0.04 1.90 1.68 1weuA18 ARG 81 HB3 -0.01 0.06 0.02 -0.04 1.80 1.83 1weuA18 ARG 81 HG2 -0.05 0.14 -0.05 -0.04 1.67 1.68 1weuA18 ARG 81 HG3 -0.08 -0.07 -0.10 -0.04 1.67 1.38 1weuA18 ARG 81 HD2 0.03 -0.07 0.01 -0.04 3.22 3.15 1weuA18 ARG 81 HD3 0.00 0.06 0.02 -0.04 3.22 3.27 1weuA18 CYS 82 H -0.08 0.08 -0.04 -0.55 8.50 7.91 1weuA18 CYS 82 HA 0.01 0.23 0.73 -0.75 4.58 4.80 1weuA18 CYS 82 HB2 0.16 0.08 -0.02 -0.04 2.97 3.15 1weuA18 CYS 82 HB3 0.02 -0.05 0.16 -0.04 2.97 3.05 1weuA18 SER 83 H -0.02 0.30 0.05 -0.55 8.46 8.24 1weuA18 SER 83 HA -0.05 -0.01 0.27 -0.75 4.49 3.95 1weuA18 SER 83 HB2 -0.12 -0.03 0.05 -0.04 3.95 3.82 1weuA18 SER 83 HB3 -0.10 -0.01 -0.08 -0.04 3.93 3.70 1weuA18 GLN 84 H -0.05 -0.08 -0.89 -0.55 8.47 6.90 1weuA18 GLN 84 HA -0.04 0.02 0.21 -0.75 4.36 3.80 1weuA18 GLN 84 HB2 -0.03 -0.04 -0.11 -0.04 2.15 1.93 1weuA18 GLN 84 HB3 -0.02 0.03 -0.07 -0.04 2.02 1.91 1weuA18 GLN 84 HG2 -0.02 0.00 -0.09 -0.04 2.40 2.25 1weuA18 GLN 84 HG3 -0.03 -0.00 0.02 -0.04 2.39 2.34 1weuA18 GLN 84 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 1weuA18 GLN 84 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 1weuA18 GLU 85 H -0.01 0.47 -0.28 -0.55 8.60 8.24 1weuA18 GLU 85 HA -0.02 0.01 0.53 -0.75 4.29 4.06 1weuA18 GLU 85 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 1weuA18 GLU 85 HB3 -0.00 -0.06 -0.02 -0.04 1.99 1.86 1weuA18 GLU 85 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 1weuA18 GLU 85 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 1weuA18 SER 86 H -0.03 -0.02 -0.04 -0.55 8.46 7.82 1weuA18 SER 86 HA -0.06 -0.07 0.35 -0.75 4.49 3.96 1weuA18 SER 86 HB2 -0.18 -0.12 0.12 -0.04 3.95 3.74 1weuA18 SER 86 HB3 -0.12 -0.12 0.06 -0.04 3.93 3.71 1weuA18 GLY 87 H -0.09 -0.06 0.14 -0.55 8.43 7.88 1weuA18 GLY 87 HA2 -0.06 0.07 0.36 -0.51 4.01 3.88 1weuA18 GLY 87 HA3 -0.07 -0.10 0.36 -0.51 4.01 3.69 1weuA18 PRO 88 HA -0.05 0.17 0.40 -0.51 4.44 4.44 1weuA18 PRO 88 HB2 -0.04 0.04 0.11 -0.04 2.28 2.35 1weuA18 PRO 88 HB3 -0.04 -0.02 0.00 -0.04 2.02 1.92 1weuA18 PRO 88 HG2 -0.04 -0.02 0.04 -0.04 2.03 1.97 1weuA18 PRO 88 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 1weuA18 PRO 88 HD2 -0.05 0.01 0.23 -0.04 3.68 3.83 1weuA18 PRO 88 HD3 -0.04 0.17 0.19 -0.04 3.65 3.93 1weuA18 SER 89 H -0.07 -0.05 -0.40 -0.55 8.46 7.40 1weuA18 SER 89 HA -0.06 0.00 0.35 -0.75 4.49 4.03 1weuA18 SER 89 HB2 -0.06 0.05 0.07 -0.04 3.95 3.97 1weuA18 SER 89 HB3 -0.06 -0.05 0.06 -0.04 3.93 3.83 1weuA18 SER 90 H -0.06 0.11 0.17 -0.55 8.46 8.13 1weuA18 SER 90 HA -0.11 0.22 0.86 -0.75 4.49 4.70 1weuA18 SER 90 HB2 -0.05 -0.01 0.03 -0.04 3.95 3.88 1weuA18 SER 90 HB3 -0.08 -0.14 0.12 -0.04 3.93 3.80 1weuA18 GLY 91 H -0.11 0.10 0.07 -0.55 8.43 7.94 1weuA18 GLY 91 HA2 -0.04 0.13 0.20 -0.51 4.01 3.79 1weuA18 GLY 91 HA3 -0.02 0.01 0.21 -0.51 4.01 3.69