============================================================================= 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 73.518 18.146 8.716 -99.200 -91.000 PHE 18 1.000 48.848 26.635 7.296 -99.200 -91.000 HIS 22 0.900 36.786 29.098 0.113 -99.200 -91.000 TYR 38 0.840 1.554 12.909 -11.309 -99.200 -91.000 HIS 42 0.900 1.499 7.701 -1.830 -99.200 -91.000 TYR 46 0.840 12.745 11.836 -8.472 -99.200 -91.000 TRP 61 1.040 2.966 9.873 -15.164 -99.200 -91.000 TRP6 61 1.020 4.898 10.211 -16.475 -99.200 -91.000 PHE 62 1.000 3.840 3.595 -10.964 -99.200 -91.000 HIS 63 0.900 9.838 8.756 -8.426 -99.200 -91.000 PHE 64 1.000 13.937 5.636 -14.335 -99.200 -91.000 TRP 77 1.040 8.815 -1.000 -16.270 -99.200 -91.000 TRP6 77 1.020 7.368 -0.044 -14.670 -99.200 -91.000 PHE 78 1.000 1.425 -2.861 -19.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weuA3 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.62 1weuA3 GLY 1 HA3 -0.00 -0.05 0.18 -0.51 4.01 3.63 1weuA3 SER 2 H -0.00 0.22 0.16 -0.55 8.46 8.29 1weuA3 SER 2 HA -0.00 0.09 0.47 -0.75 4.49 4.29 1weuA3 SER 2 HB2 -0.00 0.22 -0.00 -0.04 3.95 4.13 1weuA3 SER 2 HB3 -0.00 -0.06 -0.14 -0.04 3.93 3.69 1weuA3 SER 3 H -0.00 0.28 0.20 -0.55 8.46 8.39 1weuA3 SER 3 HA -0.00 0.06 0.53 -0.75 4.49 4.32 1weuA3 SER 3 HB2 -0.00 0.11 -0.20 -0.04 3.95 3.82 1weuA3 SER 3 HB3 -0.00 -0.02 -0.07 -0.04 3.93 3.80 1weuA3 GLY 4 H -0.00 0.18 0.17 -0.55 8.43 8.23 1weuA3 GLY 4 HA2 -0.00 0.20 0.82 -0.51 4.01 4.52 1weuA3 GLY 4 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 1weuA3 SER 5 H -0.00 0.28 0.24 -0.55 8.46 8.43 1weuA3 SER 5 HA -0.00 0.10 0.50 -0.75 4.49 4.33 1weuA3 SER 5 HB2 -0.00 0.12 -0.25 -0.04 3.95 3.78 1weuA3 SER 5 HB3 -0.00 -0.01 -0.07 -0.04 3.93 3.80 1weuA3 SER 6 H -0.00 0.29 0.24 -0.55 8.46 8.44 1weuA3 SER 6 HA -0.00 0.10 0.47 -0.75 4.49 4.30 1weuA3 SER 6 HB2 -0.00 0.09 -0.30 -0.04 3.95 3.70 1weuA3 SER 6 HB3 -0.00 -0.00 -0.07 -0.04 3.93 3.81 1weuA3 GLY 7 H -0.01 0.28 0.22 -0.55 8.43 8.37 1weuA3 GLY 7 HA2 -0.01 0.06 0.39 -0.51 4.01 3.94 1weuA3 GLY 7 HA3 -0.01 0.08 0.41 -0.51 4.01 3.97 1weuA3 SER 8 H -0.02 0.19 0.09 -0.55 8.46 8.18 1weuA3 SER 8 HA -0.03 0.11 0.62 -0.75 4.49 4.44 1weuA3 SER 8 HB2 -0.02 0.06 0.08 -0.04 3.95 4.04 1weuA3 SER 8 HB3 -0.01 0.05 -0.14 -0.04 3.93 3.78 1weuA3 PRO 9 HA -0.08 0.06 0.43 -0.51 4.44 4.34 1weuA3 PRO 9 HB2 -0.10 0.01 0.14 -0.04 2.28 2.28 1weuA3 PRO 9 HB3 -0.23 0.07 0.17 -0.04 2.02 1.99 1weuA3 PRO 9 HG2 -0.14 0.05 -0.02 -0.04 2.03 1.88 1weuA3 PRO 9 HG3 -0.08 0.03 0.05 -0.04 2.03 1.99 1weuA3 PRO 9 HD2 -0.04 0.12 0.19 -0.04 3.68 3.91 1weuA3 PRO 9 HD3 -0.04 0.11 0.08 -0.04 3.65 3.76 1weuA3 GLU 10 H -0.21 0.17 0.21 -0.55 8.60 8.22 1weuA3 GLU 10 HA -0.15 0.17 0.66 -0.75 4.29 4.21 1weuA3 GLU 10 HB2 -0.03 -0.01 0.18 -0.04 2.09 2.19 1weuA3 GLU 10 HB3 -0.06 0.10 -0.17 -0.04 1.99 1.82 1weuA3 GLU 10 HG2 -0.09 -0.09 -0.06 -0.04 2.34 2.06 1weuA3 GLU 10 HG3 -0.03 0.08 -0.18 -0.04 2.34 2.16 1weuA3 TYR 11 H 0.04 0.25 0.19 -0.55 8.29 8.22 1weuA3 TYR 11 HA 0.00 0.16 0.87 -0.75 4.56 4.84 1weuA3 TYR 11 HB2 0.00 0.04 -0.02 -0.04 3.06 3.03 1weuA3 TYR 11 HB3 0.00 -0.07 0.02 -0.04 2.98 2.90 1weuA3 TYR 11 HD2 0.00 -0.03 -0.02 -0.04 7.15 7.06 1weuA3 TYR 11 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 1weuA3 GLY 12 H 0.18 0.06 0.15 -0.55 8.43 8.27 1weuA3 GLY 12 HA2 0.05 0.22 0.84 -0.51 4.01 4.62 1weuA3 GLY 12 HA3 0.06 -0.00 0.33 -0.51 4.01 3.88 1weuA3 MET 13 H 0.06 -0.01 0.16 -0.55 8.47 8.12 1weuA3 MET 13 HA 0.01 -0.00 0.37 -0.75 4.52 4.14 1weuA3 MET 13 HB2 0.03 0.24 -0.22 -0.04 2.15 2.16 1weuA3 MET 13 HB3 0.00 0.03 0.25 -0.04 2.03 2.28 1weuA3 MET 13 HG2 -0.04 0.01 0.04 -0.04 2.63 2.60 1weuA3 MET 13 HG3 -0.01 -0.12 -0.15 -0.04 2.56 2.24 1weuA3 MET 13 HE3 -0.11 -0.01 -0.03 -0.04 2.10 1.91 1weuA3 PRO 14 HA 0.02 0.12 0.34 -0.51 4.44 4.41 1weuA3 PRO 14 HB2 0.02 0.02 0.09 -0.04 2.28 2.37 1weuA3 PRO 14 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 1weuA3 PRO 14 HG2 0.02 0.06 -0.06 -0.04 2.03 2.00 1weuA3 PRO 14 HG3 0.02 0.03 0.04 -0.04 2.03 2.07 1weuA3 PRO 14 HD2 0.02 0.05 0.17 -0.04 3.68 3.89 1weuA3 PRO 14 HD3 0.03 -0.03 0.05 -0.04 3.65 3.66 1weuA3 SER 15 H 0.01 0.17 0.19 -0.55 8.46 8.28 1weuA3 SER 15 HA 0.01 0.20 0.83 -0.75 4.49 4.77 1weuA3 SER 15 HB2 0.01 0.07 -0.12 -0.04 3.95 3.87 1weuA3 SER 15 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.85 1weuA3 VAL 16 H 0.02 0.24 0.19 -0.55 8.24 8.14 1weuA3 VAL 16 HA 0.03 0.16 0.89 -0.75 4.13 4.45 1weuA3 VAL 16 HB 0.02 -0.01 0.02 -0.04 2.12 2.10 1weuA3 VAL 16 HG13 0.04 -0.00 -0.02 -0.04 0.97 0.95 1weuA3 VAL 16 HG23 0.02 0.05 -0.28 -0.04 0.95 0.69 1weuA3 THR 17 H 0.07 0.22 0.21 -0.55 8.28 8.22 1weuA3 THR 17 HA 0.07 0.19 0.81 -0.75 4.39 4.71 1weuA3 THR 17 HB 0.04 -0.01 0.13 -0.04 4.32 4.45 1weuA3 THR 17 HG23 0.03 0.01 -0.29 -0.04 1.22 0.93 1weuA3 PHE 18 H 0.11 0.29 0.23 -0.55 8.34 8.42 1weuA3 PHE 18 HA 0.00 0.09 0.48 -0.75 4.62 4.44 1weuA3 PHE 18 HB2 0.00 0.13 -0.26 -0.04 3.15 2.98 1weuA3 PHE 18 HB3 0.00 -0.01 -0.10 -0.04 3.06 2.91 1weuA3 PHE 18 HD2 0.00 0.03 0.03 -0.04 7.28 7.30 1weuA3 PHE 18 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1weuA3 PHE 18 HZ 0.00 -0.01 0.04 -0.04 7.32 7.31 1weuA3 GLY 19 H -1.32 0.29 0.22 -0.55 8.43 7.07 1weuA3 GLY 19 HA2 -0.03 0.09 0.43 -0.51 4.01 4.00 1weuA3 GLY 19 HA3 -0.14 0.06 0.36 -0.51 4.01 3.77 1weuA3 SER 20 H -0.04 0.23 0.12 -0.55 8.46 8.21 1weuA3 SER 20 HA -0.09 0.03 0.51 -0.75 4.49 4.19 1weuA3 SER 20 HB2 0.02 0.06 0.08 -0.04 3.95 4.06 1weuA3 SER 20 HB3 -0.02 0.15 -0.13 -0.04 3.93 3.89 1weuA3 VAL 21 H -0.01 0.15 0.16 -0.55 8.24 7.99 1weuA3 VAL 21 HA 0.12 0.22 0.95 -0.75 4.13 4.67 1weuA3 VAL 21 HB -0.03 0.04 0.12 -0.04 2.12 2.20 1weuA3 VAL 21 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.81 1weuA3 VAL 21 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.79 1weuA3 HIS 22 H -0.01 0.19 0.19 -0.55 8.41 8.23 1weuA3 HIS 22 HA -0.01 0.20 0.94 -0.75 4.63 5.01 1weuA3 HIS 22 HB2 -0.00 0.09 0.06 -0.04 3.26 3.37 1weuA3 HIS 22 HB3 0.00 0.00 -0.06 -0.04 3.20 3.10 1weuA3 HIS 22 HD2 -0.00 0.07 -0.02 -0.04 6.97 6.97 1weuA3 HIS 22 HE1 -0.00 -0.01 0.04 -0.04 7.75 7.73 1weuA3 PRO 23 HA -0.05 0.07 0.41 -0.51 4.44 4.36 1weuA3 PRO 23 HB2 -0.01 0.03 0.09 -0.04 2.28 2.35 1weuA3 PRO 23 HB3 -0.00 0.05 -0.03 -0.04 2.02 2.00 1weuA3 PRO 23 HG2 0.03 0.02 -0.03 -0.04 2.03 2.01 1weuA3 PRO 23 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 1weuA3 PRO 23 HD2 0.10 0.10 0.22 -0.04 3.68 4.05 1weuA3 PRO 23 HD3 0.04 0.16 0.17 -0.04 3.65 3.98 1weuA3 SER 24 H -0.04 0.14 0.13 -0.55 8.46 8.15 1weuA3 SER 24 HA -0.02 0.17 0.85 -0.75 4.49 4.74 1weuA3 SER 24 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.03 1weuA3 SER 24 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.87 1weuA3 ASP 25 H 0.02 0.23 0.05 -0.55 8.40 8.15 1weuA3 ASP 25 HA 0.00 0.11 0.66 -0.75 4.63 4.65 1weuA3 ASP 25 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 1weuA3 ASP 25 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 1weuA3 VAL 26 H -0.00 0.40 0.06 -0.55 8.24 8.15 1weuA3 VAL 26 HA -0.00 0.02 0.48 -0.75 4.13 3.88 1weuA3 VAL 26 HB -0.00 0.14 -0.10 -0.04 2.12 2.12 1weuA3 VAL 26 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.72 1weuA3 VAL 26 HG23 -0.00 0.05 -0.08 -0.04 0.95 0.88 1weuA3 LEU 27 H -0.00 0.11 0.11 -0.55 8.37 8.04 1weuA3 LEU 27 HA -0.01 0.05 0.48 -0.75 4.35 4.12 1weuA3 LEU 27 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.71 1weuA3 LEU 27 HB3 -0.01 0.05 -0.09 -0.04 1.64 1.56 1weuA3 LEU 27 HG -0.00 0.01 0.02 -0.04 1.64 1.63 1weuA3 LEU 27 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 1weuA3 LEU 27 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1weuA3 ASP 28 H -0.01 0.14 0.16 -0.55 8.40 8.15 1weuA3 ASP 28 HA -0.01 0.14 0.81 -0.75 4.63 4.82 1weuA3 ASP 28 HB2 -0.01 -0.02 0.23 -0.04 2.71 2.87 1weuA3 ASP 28 HB3 -0.01 0.00 0.06 -0.04 2.70 2.71 1weuA3 MET 29 H -0.01 0.23 0.01 -0.55 8.47 8.15 1weuA3 MET 29 HA -0.01 0.21 0.91 -0.75 4.52 4.88 1weuA3 MET 29 HB2 -0.01 -0.06 -0.04 -0.04 2.15 2.00 1weuA3 MET 29 HB3 -0.01 -0.01 0.20 -0.04 2.03 2.17 1weuA3 MET 29 HG2 -0.01 0.04 0.02 -0.04 2.63 2.65 1weuA3 MET 29 HG3 -0.01 -0.06 -0.01 -0.04 2.56 2.44 1weuA3 MET 29 HE3 -0.00 -0.03 -0.03 -0.04 2.10 1.99 1weuA3 PRO 30 HA -0.02 0.02 0.39 -0.51 4.44 4.32 1weuA3 PRO 30 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.28 1weuA3 PRO 30 HB3 -0.02 0.03 0.11 -0.04 2.02 2.11 1weuA3 PRO 30 HG2 -0.01 0.11 0.00 -0.04 2.03 2.09 1weuA3 PRO 30 HG3 -0.01 0.00 0.04 -0.04 2.03 2.01 1weuA3 PRO 30 HD2 -0.01 0.12 0.24 -0.04 3.68 3.99 1weuA3 PRO 30 HD3 -0.01 0.12 -0.31 -0.04 3.65 3.40 1weuA3 VAL 31 H -0.02 0.02 0.13 -0.55 8.24 7.82 1weuA3 VAL 31 HA -0.00 0.08 0.40 -0.75 4.13 3.85 1weuA3 VAL 31 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 1weuA3 VAL 31 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1weuA3 VAL 31 HG23 0.03 0.02 0.04 -0.04 0.95 0.99 1weuA3 ASP 32 H 0.01 0.16 0.22 -0.55 8.40 8.24 1weuA3 ASP 32 HA 0.01 0.25 0.83 -0.75 4.63 4.96 1weuA3 ASP 32 HB2 0.00 -0.15 0.04 -0.04 2.71 2.56 1weuA3 ASP 32 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 1weuA3 PRO 33 HA 0.02 0.08 0.36 -0.51 4.44 4.39 1weuA3 PRO 33 HB2 0.02 0.02 0.10 -0.04 2.28 2.38 1weuA3 PRO 33 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 1weuA3 PRO 33 HG2 0.00 0.04 -0.02 -0.04 2.03 2.02 1weuA3 PRO 33 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1weuA3 PRO 33 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1weuA3 PRO 33 HD3 0.01 0.16 0.16 -0.04 3.65 3.93 1weuA3 ASN 34 H 0.00 -0.08 -0.85 -0.55 8.53 7.06 1weuA3 ASN 34 HA -0.01 0.04 0.32 -0.75 4.76 4.36 1weuA3 ASN 34 HB2 -0.00 -0.05 0.05 -0.04 2.88 2.84 1weuA3 ASN 34 HB3 -0.01 0.02 -0.06 -0.04 2.79 2.71 1weuA3 ASN 34 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.97 1weuA3 ASN 34 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1weuA3 GLU 35 H 0.00 0.05 -0.10 -0.55 8.60 8.00 1weuA3 GLU 35 HA -0.01 0.02 0.34 -0.75 4.29 3.89 1weuA3 GLU 35 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 1weuA3 GLU 35 HB3 0.00 0.09 0.04 -0.04 1.99 2.08 1weuA3 GLU 35 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 1weuA3 GLU 35 HG3 -0.00 -0.09 0.06 -0.04 2.34 2.27 1weuA3 PRO 36 HA -0.08 0.11 0.45 -0.51 4.44 4.41 1weuA3 PRO 36 HB2 -0.09 0.04 0.10 -0.04 2.28 2.29 1weuA3 PRO 36 HB3 -0.19 0.03 -0.07 -0.04 2.02 1.75 1weuA3 PRO 36 HG2 0.11 -0.02 0.08 -0.04 2.03 2.15 1weuA3 PRO 36 HG3 0.02 0.04 0.07 -0.04 2.03 2.11 1weuA3 PRO 36 HD2 -0.00 0.04 0.22 -0.04 3.68 3.89 1weuA3 PRO 36 HD3 -0.01 0.14 0.19 -0.04 3.65 3.92 1weuA3 THR 37 H -0.13 0.19 0.13 -0.55 8.28 7.91 1weuA3 THR 37 HA 0.05 0.17 0.85 -0.75 4.39 4.71 1weuA3 THR 37 HB 0.10 -0.19 -0.45 -0.04 4.32 3.73 1weuA3 THR 37 HG23 0.04 0.02 -0.58 -0.04 1.22 0.67 1weuA3 TYR 38 H 0.16 0.08 0.15 -0.55 8.29 8.12 1weuA3 TYR 38 HA -0.01 0.25 0.95 -0.75 4.56 5.00 1weuA3 TYR 38 HB2 -0.15 -0.18 0.09 -0.04 3.06 2.78 1weuA3 TYR 38 HB3 -0.03 0.07 -0.00 -0.04 2.98 2.97 1weuA3 TYR 38 HD2 -0.08 0.04 -0.09 -0.04 7.15 6.99 1weuA3 TYR 38 HE2 -0.13 0.04 -0.08 -0.04 6.85 6.64 1weuA3 CYS 39 H 0.01 -0.02 0.09 -0.55 8.50 8.03 1weuA3 CYS 39 HA 0.10 0.26 0.57 -0.75 4.58 4.76 1weuA3 CYS 39 HB2 0.04 -0.07 -0.02 -0.04 2.97 2.89 1weuA3 CYS 39 HB3 -0.50 0.03 0.07 -0.04 2.97 2.53 1weuA3 LEU 40 H 0.44 0.04 0.23 -0.55 8.37 8.54 1weuA3 LEU 40 HA 0.12 0.20 0.46 -0.75 4.35 4.37 1weuA3 LEU 40 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 1weuA3 LEU 40 HB3 0.05 0.08 0.10 -0.04 1.64 1.83 1weuA3 LEU 40 HG 0.44 -0.02 0.16 -0.04 1.64 2.17 1weuA3 LEU 40 HD13 0.00 -0.03 0.11 -0.04 0.93 0.97 1weuA3 LEU 40 HD23 -0.03 0.02 0.03 -0.04 0.89 0.86 1weuA3 CYS 41 H 0.05 -0.04 -0.13 -0.55 8.50 7.83 1weuA3 CYS 41 HA -0.15 0.11 0.28 -0.75 4.58 4.07 1weuA3 CYS 41 HB2 0.07 -0.02 0.05 -0.04 2.97 3.03 1weuA3 CYS 41 HB3 0.05 0.09 0.00 -0.04 2.97 3.07 1weuA3 HIS 42 H 0.02 0.17 -1.15 -0.55 8.41 6.91 1weuA3 HIS 42 HA 0.05 0.12 0.07 -0.75 4.63 4.11 1weuA3 HIS 42 HB2 0.04 0.18 0.26 -0.04 3.26 3.70 1weuA3 HIS 42 HB3 0.02 -0.05 0.13 -0.04 3.20 3.25 1weuA3 HIS 42 HD2 0.03 -0.05 -0.05 -0.04 6.97 6.85 1weuA3 HIS 42 HE1 0.05 -0.14 0.05 -0.04 7.75 7.67 1weuA3 GLN 43 H 0.17 -0.07 -0.19 -0.55 8.47 7.84 1weuA3 GLN 43 HA 0.12 0.30 0.77 -0.75 4.36 4.80 1weuA3 GLN 43 HB2 0.31 -0.16 -0.14 -0.04 2.15 2.11 1weuA3 GLN 43 HB3 0.20 0.05 -0.10 -0.04 2.02 2.14 1weuA3 GLN 43 HG2 0.13 -0.01 -0.36 -0.04 2.40 2.12 1weuA3 GLN 43 HG3 0.12 -0.03 -0.12 -0.04 2.39 2.32 1weuA3 GLN 43 HE21 0.08 -0.01 -0.05 -0.04 6.97 6.94 1weuA3 GLN 43 HE22 0.10 0.14 -0.37 -0.04 7.69 7.52 1weuA3 VAL 44 H 0.11 0.13 -0.01 -0.55 8.24 7.93 1weuA3 VAL 44 HA 0.06 0.26 0.37 -0.75 4.13 4.06 1weuA3 VAL 44 HB 0.05 0.06 -0.09 -0.04 2.12 2.10 1weuA3 VAL 44 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 1weuA3 VAL 44 HG23 0.10 -0.04 -0.02 -0.04 0.95 0.95 1weuA3 SER 45 H 0.02 0.34 0.20 -0.55 8.46 8.47 1weuA3 SER 45 HA -0.21 -0.13 0.29 -0.75 4.49 3.69 1weuA3 SER 45 HB2 -0.32 -0.03 -0.09 -0.04 3.95 3.47 1weuA3 SER 45 HB3 -0.20 -0.04 0.09 -0.04 3.93 3.75 1weuA3 TYR 46 H -0.97 -0.06 0.12 -0.55 8.29 6.82 1weuA3 TYR 46 HA -0.06 0.28 0.92 -0.75 4.56 4.95 1weuA3 TYR 46 HB2 -0.09 -0.02 0.01 -0.04 3.06 2.92 1weuA3 TYR 46 HB3 -0.08 0.09 0.04 -0.04 2.98 3.00 1weuA3 TYR 46 HD2 -0.14 0.02 0.08 -0.04 7.15 7.07 1weuA3 TYR 46 HE2 -0.36 -0.03 0.02 -0.04 6.85 6.44 1weuA3 GLY 47 H -0.06 -0.07 0.11 -0.55 8.43 7.87 1weuA3 GLY 47 HA2 -0.04 0.18 0.48 -0.51 4.01 4.12 1weuA3 GLY 47 HA3 0.03 0.09 0.32 -0.51 4.01 3.94 1weuA3 GLU 48 H 0.10 0.06 0.16 -0.55 8.60 8.38 1weuA3 GLU 48 HA -0.54 0.15 0.50 -0.75 4.29 3.66 1weuA3 GLU 48 HB2 -0.18 -0.09 0.30 -0.04 2.09 2.08 1weuA3 GLU 48 HB3 -1.53 -0.06 0.16 -0.04 1.99 0.52 1weuA3 GLU 48 HG2 -0.14 0.12 0.08 -0.04 2.34 2.37 1weuA3 GLU 48 HG3 -0.03 -0.02 0.14 -0.04 2.34 2.40 1weuA3 MET 49 H -0.01 0.44 0.47 -0.55 8.47 8.83 1weuA3 MET 49 HA 0.06 0.27 0.89 -0.75 4.52 4.99 1weuA3 MET 49 HB2 0.27 0.13 -0.03 -0.04 2.15 2.47 1weuA3 MET 49 HB3 0.48 -0.15 0.11 -0.04 2.03 2.42 1weuA3 MET 49 HG2 -0.07 0.18 -0.17 -0.04 2.63 2.54 1weuA3 MET 49 HG3 -0.11 -0.12 -0.70 -0.04 2.56 1.59 1weuA3 MET 49 HE3 -0.24 -0.01 -0.13 -0.04 2.10 1.69 1weuA3 ILE 50 H 0.05 -0.06 0.16 -0.55 8.25 7.85 1weuA3 ILE 50 HA -0.03 0.23 0.95 -0.75 4.18 4.58 1weuA3 ILE 50 HB -0.35 -0.02 0.03 -0.04 1.89 1.51 1weuA3 ILE 50 HG12 -0.21 0.16 -0.77 -0.04 1.49 0.63 1weuA3 ILE 50 HG13 -1.32 0.01 -0.27 -0.04 1.21 -0.42 1weuA3 ILE 50 HG23 -0.38 0.01 -0.27 -0.04 0.93 0.25 1weuA3 ILE 50 HD13 -0.43 -0.07 -0.14 -0.04 0.88 0.20 1weuA3 GLY 51 H -0.22 -0.30 0.08 -0.55 8.43 7.46 1weuA3 GLY 51 HA2 -0.97 0.09 0.16 -0.51 4.01 2.79 1weuA3 GLY 51 HA3 -1.17 0.22 0.38 -0.51 4.01 2.93 1weuA3 CYS 52 H -0.17 -0.14 -0.20 -0.55 8.50 7.44 1weuA3 CYS 52 HA 0.21 0.05 0.37 -0.75 4.58 4.45 1weuA3 CYS 52 HB2 -0.09 0.24 0.12 -0.04 2.97 3.20 1weuA3 CYS 52 HB3 0.29 -0.15 0.16 -0.04 2.97 3.23 1weuA3 ASP 53 H -0.33 0.35 0.28 -0.55 8.40 8.15 1weuA3 ASP 53 HA -0.19 0.21 0.42 -0.75 4.63 4.31 1weuA3 ASP 53 HB2 -0.08 -0.06 0.05 -0.04 2.71 2.58 1weuA3 ASP 53 HB3 -0.84 -0.12 -0.08 -0.04 2.70 1.62 1weuA3 ASN 54 H -0.77 -0.14 -0.27 -0.55 8.53 6.80 1weuA3 ASN 54 HA -0.12 0.18 0.51 -0.75 4.76 4.57 1weuA3 ASN 54 HB2 -0.13 0.03 0.07 -0.04 2.88 2.81 1weuA3 ASN 54 HB3 -0.18 -0.11 0.12 -0.04 2.79 2.59 1weuA3 ASN 54 HD21 0.06 0.10 -0.03 -0.04 7.03 7.11 1weuA3 ASN 54 HD22 0.06 -0.03 0.01 -0.04 7.74 7.74 1weuA3 PRO 55 HA -0.06 0.19 0.35 -0.51 4.44 4.42 1weuA3 PRO 55 HB2 -0.02 0.07 0.10 -0.04 2.28 2.39 1weuA3 PRO 55 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.98 1weuA3 PRO 55 HG2 0.01 -0.03 0.05 -0.04 2.03 2.02 1weuA3 PRO 55 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 1weuA3 PRO 55 HD2 0.02 -0.04 0.25 -0.04 3.68 3.87 1weuA3 PRO 55 HD3 -0.03 0.38 0.32 -0.04 3.65 4.29 1weuA3 ASP 56 H -0.00 -0.02 -0.31 -0.55 8.40 7.52 1weuA3 ASP 56 HA 0.01 0.16 0.45 -0.75 4.63 4.51 1weuA3 ASP 56 HB2 0.03 -0.09 0.03 -0.04 2.71 2.64 1weuA3 ASP 56 HB3 0.03 0.00 -0.07 -0.04 2.70 2.62 1weuA3 CYS 57 H -0.01 -0.02 -0.29 -0.55 8.50 7.64 1weuA3 CYS 57 HA 0.05 -0.07 0.31 -0.75 4.58 4.11 1weuA3 CYS 57 HB2 -0.02 0.15 0.02 -0.04 2.97 3.08 1weuA3 CYS 57 HB3 -0.01 -0.04 0.10 -0.04 2.97 2.98 1weuA3 SER 58 H 0.06 0.02 0.18 -0.55 8.46 8.17 1weuA3 SER 58 HA 0.05 0.21 0.41 -0.75 4.49 4.41 1weuA3 SER 58 HB2 0.06 -0.13 0.18 -0.04 3.95 4.03 1weuA3 SER 58 HB3 0.06 0.05 -0.01 -0.04 3.93 3.99 1weuA3 ILE 59 H 0.10 -0.06 -0.04 -0.55 8.25 7.69 1weuA3 ILE 59 HA 0.13 0.21 0.44 -0.75 4.18 4.20 1weuA3 ILE 59 HB 0.12 -0.24 0.10 -0.04 1.89 1.83 1weuA3 ILE 59 HG12 0.12 0.19 0.02 -0.04 1.49 1.78 1weuA3 ILE 59 HG13 0.13 -0.10 0.07 -0.04 1.21 1.28 1weuA3 ILE 59 HG23 -0.27 0.08 -0.13 -0.04 0.93 0.57 1weuA3 ILE 59 HD13 0.31 -0.01 0.02 -0.04 0.88 1.16 1weuA3 GLU 60 H 0.01 -0.07 -0.13 -0.55 8.60 7.86 1weuA3 GLU 60 HA -0.15 -0.22 0.32 -0.75 4.29 3.49 1weuA3 GLU 60 HB2 -0.38 0.09 0.09 -0.04 2.09 1.85 1weuA3 GLU 60 HB3 -0.12 0.16 -0.13 -0.04 1.99 1.85 1weuA3 GLU 60 HG2 0.03 0.14 -0.96 -0.04 2.34 1.52 1weuA3 GLU 60 HG3 -0.37 -0.08 -0.01 -0.04 2.34 1.84 1weuA3 TRP 61 H -1.08 0.03 -0.50 -0.55 7.97 5.87 1weuA3 TRP 61 HA -0.37 -0.09 0.60 -0.75 4.62 4.01 1weuA3 TRP 61 HB2 -0.28 0.15 -0.12 -0.04 3.23 2.95 1weuA3 TRP 61 HB3 -0.39 -0.11 -0.03 -0.04 3.23 2.66 1weuA3 TRP 61 HD1 -0.18 0.23 -0.07 -0.04 7.22 7.17 1weuA3 TRP 61 HE1 -0.19 -0.01 -0.00 -0.04 10.20 9.96 1weuA3 TRP 61 HE3 -0.25 -0.18 0.08 -0.04 7.59 7.19 1weuA3 TRP 61 HZ2 -0.14 0.02 -0.02 -0.04 7.44 7.26 1weuA3 TRP 61 HZ3 -0.13 -0.04 -0.15 -0.04 7.13 6.77 1weuA3 TRP 61 HH2 -0.11 0.02 -0.07 -0.04 7.19 6.99 1weuA3 PHE 62 H -0.01 0.07 0.22 -0.55 8.34 8.06 1weuA3 PHE 62 HA -0.20 0.09 0.72 -0.75 4.62 4.48 1weuA3 PHE 62 HB2 -0.02 0.06 -0.03 -0.04 3.15 3.12 1weuA3 PHE 62 HB3 0.02 -0.04 0.20 -0.04 3.06 3.20 1weuA3 PHE 62 HD2 0.13 -0.15 0.01 -0.04 7.28 7.23 1weuA3 PHE 62 HE2 0.13 0.04 0.00 -0.04 7.38 7.52 1weuA3 PHE 62 HZ 0.09 0.00 0.00 -0.04 7.32 7.38 1weuA3 HIS 63 H 0.12 0.10 0.17 -0.55 8.41 8.25 1weuA3 HIS 63 HA -0.13 0.62 1.04 -0.75 4.63 5.41 1weuA3 HIS 63 HB2 0.09 -0.04 -0.01 -0.04 3.26 3.27 1weuA3 HIS 63 HB3 0.01 -0.07 0.17 -0.04 3.20 3.27 1weuA3 HIS 63 HD2 -0.51 0.33 -0.02 -0.04 6.97 6.71 1weuA3 HIS 63 HE1 -0.02 0.03 -0.24 -0.04 7.75 7.47 1weuA3 PHE 64 H -0.14 0.28 0.13 -0.55 8.34 8.06 1weuA3 PHE 64 HA -0.03 0.14 0.58 -0.75 4.62 4.55 1weuA3 PHE 64 HB2 0.04 0.03 0.00 -0.04 3.15 3.18 1weuA3 PHE 64 HB3 -0.00 0.04 -0.13 -0.04 3.06 2.92 1weuA3 PHE 64 HD2 -0.05 -0.02 -0.32 -0.04 7.28 6.85 1weuA3 PHE 64 HE2 -0.05 -0.05 -0.33 -0.04 7.38 6.90 1weuA3 PHE 64 HZ -0.02 0.18 0.03 -0.04 7.32 7.47 1weuA3 ALA 65 H 0.17 0.14 0.02 -0.55 8.40 8.18 1weuA3 ALA 65 HA 0.11 0.17 0.46 -0.75 4.34 4.33 1weuA3 ALA 65 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 1weuA3 CYS 66 H 0.18 -0.07 -1.18 -0.55 8.50 6.89 1weuA3 CYS 66 HA 0.11 0.30 0.84 -0.75 4.58 5.08 1weuA3 CYS 66 HB2 0.14 0.01 0.04 -0.04 2.97 3.12 1weuA3 CYS 66 HB3 0.22 -0.11 -0.04 -0.04 2.97 2.99 1weuA3 VAL 67 H 0.15 -0.09 -0.06 -0.55 8.24 7.70 1weuA3 VAL 67 HA 0.12 0.23 0.85 -0.75 4.13 4.57 1weuA3 VAL 67 HB 0.36 0.05 0.02 -0.04 2.12 2.50 1weuA3 VAL 67 HG13 0.13 -0.04 -0.24 -0.04 0.97 0.78 1weuA3 VAL 67 HG23 0.16 0.01 -0.08 -0.04 0.95 1.01 1weuA3 GLY 68 H 0.15 0.19 0.27 -0.55 8.43 8.49 1weuA3 GLY 68 HA2 0.09 0.01 0.35 -0.51 4.01 3.95 1weuA3 GLY 68 HA3 0.10 0.24 0.94 -0.51 4.01 4.79 1weuA3 LEU 69 H 0.09 0.18 0.09 -0.55 8.37 8.19 1weuA3 LEU 69 HA -0.08 0.25 0.85 -0.75 4.35 4.61 1weuA3 LEU 69 HB2 -0.28 -0.17 0.02 -0.04 1.64 1.17 1weuA3 LEU 69 HB3 -0.72 0.19 0.03 -0.04 1.64 1.09 1weuA3 LEU 69 HG 0.03 0.18 -0.35 -0.04 1.64 1.46 1weuA3 LEU 69 HD13 -1.25 -0.03 -0.20 -0.04 0.93 -0.59 1weuA3 LEU 69 HD23 -0.43 0.05 0.00 -0.04 0.89 0.47 1weuA3 THR 70 H -0.03 0.22 -0.08 -0.55 8.28 7.85 1weuA3 THR 70 HA 0.03 -0.00 0.30 -0.75 4.39 3.96 1weuA3 THR 70 HB -0.04 0.01 0.02 -0.04 4.32 4.27 1weuA3 THR 70 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1weuA3 THR 71 H -0.23 0.06 -0.56 -0.55 8.28 7.00 1weuA3 THR 71 HA -0.21 0.13 0.77 -0.75 4.39 4.32 1weuA3 THR 71 HB -0.05 0.03 -0.17 -0.04 4.32 4.10 1weuA3 THR 71 HG23 -0.09 -0.01 -0.22 -0.04 1.22 0.87 1weuA3 LYS 72 H -0.17 0.13 0.11 -0.55 8.42 7.93 1weuA3 LYS 72 HA -0.49 0.05 0.46 -0.75 4.32 3.58 1weuA3 LYS 72 HB2 0.15 0.01 0.19 -0.04 1.87 2.18 1weuA3 LYS 72 HB3 -0.01 0.01 0.18 -0.04 1.79 1.93 1weuA3 LYS 72 HG2 -0.04 -0.22 -0.04 -0.04 1.46 1.12 1weuA3 LYS 72 HG3 -0.00 0.04 0.25 -0.04 1.46 1.71 1weuA3 LYS 72 HD2 0.14 0.06 0.16 -0.04 1.69 2.01 1weuA3 LYS 72 HD3 0.05 -0.03 0.06 -0.04 1.68 1.72 1weuA3 LYS 72 HE2 0.05 0.01 0.04 -0.04 2.99 3.05 1weuA3 LYS 72 HE3 0.08 -0.01 0.02 -0.04 2.99 3.03 1weuA3 PRO 73 HA -0.04 0.13 0.36 -0.51 4.44 4.38 1weuA3 PRO 73 HB2 0.04 0.08 0.07 -0.04 2.28 2.43 1weuA3 PRO 73 HB3 0.10 -0.13 -0.04 -0.04 2.02 1.91 1weuA3 PRO 73 HG2 -0.05 0.00 0.05 -0.04 2.03 1.99 1weuA3 PRO 73 HG3 -0.27 0.03 0.02 -0.04 2.03 1.77 1weuA3 PRO 73 HD2 -0.34 0.05 0.23 -0.04 3.68 3.58 1weuA3 PRO 73 HD3 -0.47 0.30 0.26 -0.04 3.65 3.69 1weuA3 ARG 74 H -0.06 0.08 -0.19 -0.55 8.46 7.74 1weuA3 ARG 74 HA -0.02 0.09 0.29 -0.75 4.34 3.95 1weuA3 ARG 74 HB2 -0.01 -0.03 -0.05 -0.04 1.90 1.77 1weuA3 ARG 74 HB3 -0.00 0.09 -0.11 -0.04 1.80 1.74 1weuA3 ARG 74 HG2 0.00 0.02 0.18 -0.04 1.67 1.83 1weuA3 ARG 74 HG3 -0.00 0.02 0.08 -0.04 1.67 1.73 1weuA3 ARG 74 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1weuA3 ARG 74 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1weuA3 GLY 75 H 0.05 -0.17 -0.69 -0.55 8.43 7.08 1weuA3 GLY 75 HA2 0.03 0.23 0.85 -0.51 4.01 4.61 1weuA3 GLY 75 HA3 0.05 -0.00 0.31 -0.51 4.01 3.86 1weuA3 LYS 76 H 0.11 0.17 -0.01 -0.55 8.42 8.13 1weuA3 LYS 76 HA 0.17 0.25 0.85 -0.75 4.32 4.84 1weuA3 LYS 76 HB2 0.09 -0.00 0.11 -0.04 1.87 2.02 1weuA3 LYS 76 HB3 0.14 -0.02 0.17 -0.04 1.79 2.04 1weuA3 LYS 76 HG2 0.08 0.11 -0.34 -0.04 1.46 1.27 1weuA3 LYS 76 HG3 0.06 -0.00 -0.05 -0.04 1.46 1.43 1weuA3 LYS 76 HD2 0.24 0.00 0.02 -0.04 1.69 1.92 1weuA3 LYS 76 HD3 0.10 0.03 -0.02 -0.04 1.68 1.75 1weuA3 LYS 76 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1weuA3 LYS 76 HE3 0.09 -0.05 -0.01 -0.04 2.99 2.97 1weuA3 TRP 77 H 0.26 0.22 -0.18 -0.55 7.97 7.73 1weuA3 TRP 77 HA 0.10 0.20 0.82 -0.75 4.62 4.97 1weuA3 TRP 77 HB2 -0.01 -0.01 -0.03 -0.04 3.23 3.15 1weuA3 TRP 77 HB3 -0.03 0.02 -0.00 -0.04 3.23 3.18 1weuA3 TRP 77 HD1 -0.01 0.04 -0.04 -0.04 7.22 7.17 1weuA3 TRP 77 HE1 -0.01 0.10 -0.12 -0.04 10.20 10.13 1weuA3 TRP 77 HE3 -0.02 -0.02 -0.48 -0.04 7.59 7.03 1weuA3 TRP 77 HZ2 -0.02 0.06 -0.14 -0.04 7.44 7.30 1weuA3 TRP 77 HZ3 0.15 -0.15 -0.18 -0.04 7.13 6.91 1weuA3 TRP 77 HH2 -0.19 -0.05 -0.08 -0.04 7.19 6.84 1weuA3 PHE 78 H -0.34 0.30 0.14 -0.55 8.34 7.89 1weuA3 PHE 78 HA -0.17 -0.03 0.97 -0.75 4.62 4.64 1weuA3 PHE 78 HB2 -0.29 0.10 0.12 -0.04 3.15 3.03 1weuA3 PHE 78 HB3 -0.25 -0.03 0.02 -0.04 3.06 2.76 1weuA3 PHE 78 HD2 -0.08 -0.02 -0.27 -0.04 7.28 6.87 1weuA3 PHE 78 HE2 -0.03 0.05 -0.10 -0.04 7.38 7.26 1weuA3 PHE 78 HZ -0.02 0.09 -0.13 -0.04 7.32 7.21 1weuA3 CYS 79 H -0.16 0.06 0.18 -0.55 8.50 8.02 1weuA3 CYS 79 HA -0.72 0.17 0.34 -0.75 4.58 3.61 1weuA3 CYS 79 HB2 0.29 -0.00 0.16 -0.04 2.97 3.38 1weuA3 CYS 79 HB3 -0.43 0.11 0.13 -0.04 2.97 2.74 1weuA3 PRO 80 HA -0.17 0.15 0.44 -0.51 4.44 4.35 1weuA3 PRO 80 HB2 -0.08 0.10 0.16 -0.04 2.28 2.42 1weuA3 PRO 80 HB3 -0.07 0.09 0.13 -0.04 2.02 2.12 1weuA3 PRO 80 HG2 -0.13 0.03 0.02 -0.04 2.03 1.91 1weuA3 PRO 80 HG3 -0.03 0.12 0.10 -0.04 2.03 2.17 1weuA3 PRO 80 HD2 -0.30 -0.00 0.21 -0.04 3.68 3.55 1weuA3 PRO 80 HD3 -0.07 0.19 0.18 -0.04 3.65 3.91 1weuA3 ARG 81 H -0.13 -0.12 -0.82 -0.55 8.46 6.83 1weuA3 ARG 81 HA -0.03 0.29 0.82 -0.75 4.34 4.66 1weuA3 ARG 81 HB2 -0.02 -0.13 0.02 -0.04 1.90 1.73 1weuA3 ARG 81 HB3 0.02 0.06 -0.02 -0.04 1.80 1.82 1weuA3 ARG 81 HG2 -0.01 0.11 -0.00 -0.04 1.67 1.73 1weuA3 ARG 81 HG3 -0.05 -0.05 -0.07 -0.04 1.67 1.46 1weuA3 ARG 81 HD2 0.04 0.03 0.01 -0.04 3.22 3.25 1weuA3 ARG 81 HD3 0.07 -0.06 0.01 -0.04 3.22 3.20 1weuA3 CYS 82 H -0.04 0.12 -0.09 -0.55 8.50 7.93 1weuA3 CYS 82 HA 0.03 0.23 0.74 -0.75 4.58 4.83 1weuA3 CYS 82 HB2 0.18 0.07 -0.00 -0.04 2.97 3.18 1weuA3 CYS 82 HB3 0.12 -0.04 0.13 -0.04 2.97 3.14 1weuA3 SER 83 H -0.05 0.36 0.05 -0.55 8.46 8.27 1weuA3 SER 83 HA -0.11 0.04 0.31 -0.75 4.49 3.97 1weuA3 SER 83 HB2 -0.16 0.06 0.06 -0.04 3.95 3.87 1weuA3 SER 83 HB3 -0.12 0.03 -0.03 -0.04 3.93 3.76 1weuA3 GLN 84 H -0.06 0.01 -0.61 -0.55 8.47 7.27 1weuA3 GLN 84 HA -0.05 0.05 0.24 -0.75 4.36 3.86 1weuA3 GLN 84 HB2 -0.04 0.04 0.01 -0.04 2.15 2.12 1weuA3 GLN 84 HB3 -0.02 0.04 -0.13 -0.04 2.02 1.86 1weuA3 GLN 84 HG2 -0.02 -0.04 -0.06 -0.04 2.40 2.24 1weuA3 GLN 84 HG3 -0.02 0.08 -0.29 -0.04 2.39 2.12 1weuA3 GLN 84 HE21 -0.02 -0.05 0.03 -0.04 6.97 6.89 1weuA3 GLN 84 HE22 -0.02 0.11 0.04 -0.04 7.69 7.77 1weuA3 GLU 85 H -0.03 0.25 -0.49 -0.55 8.60 7.80 1weuA3 GLU 85 HA -0.02 -0.05 0.31 -0.75 4.29 3.78 1weuA3 GLU 85 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 1weuA3 GLU 85 HB3 -0.03 -0.05 0.00 -0.04 1.99 1.88 1weuA3 GLU 85 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 1weuA3 GLU 85 HG3 0.00 -0.07 0.02 -0.04 2.34 2.26 1weuA3 SER 86 H -0.06 0.38 -0.25 -0.55 8.46 7.98 1weuA3 SER 86 HA -0.05 -0.05 0.45 -0.75 4.49 4.08 1weuA3 SER 86 HB2 -0.10 -0.12 0.08 -0.04 3.95 3.77 1weuA3 SER 86 HB3 -0.09 0.13 0.04 -0.04 3.93 3.97 1weuA3 GLY 87 H -0.04 -0.00 0.16 -0.55 8.43 8.00 1weuA3 GLY 87 HA2 -0.03 0.17 0.61 -0.51 4.01 4.26 1weuA3 GLY 87 HA3 -0.03 -0.06 0.37 -0.51 4.01 3.78 1weuA3 PRO 88 HA -0.04 0.01 0.38 -0.51 4.44 4.28 1weuA3 PRO 88 HB2 -0.03 -0.00 0.12 -0.04 2.28 2.32 1weuA3 PRO 88 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 1weuA3 PRO 88 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 1weuA3 PRO 88 HG3 -0.02 0.01 0.09 -0.04 2.03 2.07 1weuA3 PRO 88 HD2 -0.02 0.01 0.25 -0.04 3.68 3.87 1weuA3 PRO 88 HD3 -0.03 0.41 0.31 -0.04 3.65 4.29 1weuA3 SER 89 H -0.03 0.03 0.13 -0.55 8.46 8.04 1weuA3 SER 89 HA -0.02 0.13 0.49 -0.75 4.49 4.34 1weuA3 SER 89 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.91 1weuA3 SER 89 HB3 -0.02 -0.02 0.13 -0.04 3.93 3.99 1weuA3 SER 90 H -0.02 0.19 0.18 -0.55 8.46 8.26 1weuA3 SER 90 HA -0.01 0.18 0.80 -0.75 4.49 4.70 1weuA3 SER 90 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 1weuA3 SER 90 HB3 -0.01 0.11 -0.17 -0.04 3.93 3.82 1weuA3 GLY 91 H -0.01 0.24 0.04 -0.55 8.43 8.16 1weuA3 GLY 91 HA2 -0.01 0.05 0.16 -0.51 4.01 3.71 1weuA3 GLY 91 HA3 -0.01 0.26 0.76 -0.51 4.01 4.52