============================================================================= 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 45.851 40.178 -49.606 -99.200 -91.000 PHE 18 1.000 42.720 34.397 -21.793 -99.200 -91.000 HIS 22 0.900 38.400 32.264 -15.425 -99.200 -91.000 TYR 38 0.840 1.551 12.850 -11.124 -99.200 -91.000 HIS 42 0.900 1.225 8.807 -1.843 -99.200 -91.000 TYR 46 0.840 12.551 12.195 -8.586 -99.200 -91.000 TRP 61 1.040 2.650 9.712 -14.963 -99.200 -91.000 TRP6 61 1.020 4.440 9.981 -16.477 -99.200 -91.000 PHE 62 1.000 3.891 3.662 -10.867 -99.200 -91.000 HIS 63 0.900 9.950 8.685 -8.223 -99.200 -91.000 PHE 64 1.000 13.950 5.743 -14.277 -99.200 -91.000 TRP 77 1.040 8.765 -0.745 -15.993 -99.200 -91.000 TRP6 77 1.020 7.307 0.171 -14.380 -99.200 -91.000 PHE 78 1.000 1.579 -2.901 -19.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weuA7 GLY 1 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 1weuA7 GLY 1 HA3 0.00 -0.05 0.18 -0.51 4.01 3.64 1weuA7 SER 2 H -0.00 0.23 0.18 -0.55 8.46 8.32 1weuA7 SER 2 HA 0.00 0.07 0.42 -0.75 4.49 4.23 1weuA7 SER 2 HB2 0.00 0.25 -0.12 -0.04 3.95 4.04 1weuA7 SER 2 HB3 0.00 -0.05 -0.12 -0.04 3.93 3.72 1weuA7 SER 3 H 0.00 0.29 0.23 -0.55 8.46 8.44 1weuA7 SER 3 HA -0.00 0.09 0.47 -0.75 4.49 4.30 1weuA7 SER 3 HB2 -0.00 -0.05 -0.19 -0.04 3.95 3.67 1weuA7 SER 3 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 1weuA7 GLY 4 H -0.00 0.28 0.23 -0.55 8.43 8.39 1weuA7 GLY 4 HA2 -0.00 0.07 0.44 -0.51 4.01 4.01 1weuA7 GLY 4 HA3 -0.00 0.08 0.39 -0.51 4.01 3.97 1weuA7 SER 5 H -0.00 0.28 0.24 -0.55 8.46 8.43 1weuA7 SER 5 HA -0.00 0.13 0.54 -0.75 4.49 4.41 1weuA7 SER 5 HB2 -0.00 -0.05 -0.15 -0.04 3.95 3.71 1weuA7 SER 5 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.92 1weuA7 SER 6 H -0.00 0.25 0.16 -0.55 8.46 8.32 1weuA7 SER 6 HA -0.00 0.02 0.49 -0.75 4.49 4.24 1weuA7 SER 6 HB2 -0.00 0.14 -0.20 -0.04 3.95 3.84 1weuA7 SER 6 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 1weuA7 GLY 7 H -0.00 0.13 0.15 -0.55 8.43 8.16 1weuA7 GLY 7 HA2 -0.01 0.25 0.94 -0.51 4.01 4.68 1weuA7 GLY 7 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.81 1weuA7 SER 8 H -0.01 0.16 0.07 -0.55 8.46 8.13 1weuA7 SER 8 HA -0.00 0.06 0.52 -0.75 4.49 4.31 1weuA7 SER 8 HB2 -0.01 -0.08 -0.15 -0.04 3.95 3.66 1weuA7 SER 8 HB3 -0.01 0.10 0.03 -0.04 3.93 4.01 1weuA7 PRO 9 HA -0.07 0.07 0.45 -0.51 4.44 4.37 1weuA7 PRO 9 HB2 -0.03 0.01 0.14 -0.04 2.28 2.36 1weuA7 PRO 9 HB3 -0.06 0.05 0.14 -0.04 2.02 2.11 1weuA7 PRO 9 HG2 0.02 0.05 -0.02 -0.04 2.03 2.04 1weuA7 PRO 9 HG3 0.02 0.03 0.05 -0.04 2.03 2.10 1weuA7 PRO 9 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 1weuA7 PRO 9 HD3 -0.00 0.09 0.11 -0.04 3.65 3.80 1weuA7 GLU 10 H -0.26 0.22 0.24 -0.55 8.60 8.25 1weuA7 GLU 10 HA -0.04 0.12 0.55 -0.75 4.29 4.18 1weuA7 GLU 10 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.11 1weuA7 GLU 10 HB3 -0.06 0.17 -0.16 -0.04 1.99 1.90 1weuA7 GLU 10 HG2 -0.17 -0.08 -0.04 -0.04 2.34 2.01 1weuA7 GLU 10 HG3 -0.17 -0.00 -0.23 -0.04 2.34 1.89 1weuA7 TYR 11 H 0.03 0.31 0.23 -0.55 8.29 8.31 1weuA7 TYR 11 HA 0.00 0.07 0.45 -0.75 4.56 4.33 1weuA7 TYR 11 HB2 0.00 -0.06 -0.23 -0.04 3.06 2.74 1weuA7 TYR 11 HB3 0.00 0.04 0.10 -0.04 2.98 3.08 1weuA7 TYR 11 HD2 0.00 -0.08 0.02 -0.04 7.15 7.05 1weuA7 TYR 11 HE2 0.00 -0.05 0.05 -0.04 6.85 6.81 1weuA7 GLY 12 H 0.22 0.25 0.22 -0.55 8.43 8.57 1weuA7 GLY 12 HA2 0.06 0.14 0.57 -0.51 4.01 4.27 1weuA7 GLY 12 HA3 0.06 0.03 0.33 -0.51 4.01 3.92 1weuA7 MET 13 H 0.03 0.25 0.18 -0.55 8.47 8.38 1weuA7 MET 13 HA 0.02 0.09 0.60 -0.75 4.52 4.47 1weuA7 MET 13 HB2 0.01 -0.08 -0.08 -0.04 2.15 1.96 1weuA7 MET 13 HB3 0.01 0.12 0.03 -0.04 2.03 2.14 1weuA7 MET 13 HG2 -0.00 -0.00 0.22 -0.04 2.63 2.80 1weuA7 MET 13 HG3 -0.00 0.06 -0.16 -0.04 2.56 2.41 1weuA7 MET 13 HE3 -0.04 -0.01 -0.01 -0.04 2.10 1.99 1weuA7 PRO 14 HA 0.01 0.07 0.44 -0.51 4.44 4.45 1weuA7 PRO 14 HB2 0.01 0.01 0.14 -0.04 2.28 2.41 1weuA7 PRO 14 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1weuA7 PRO 14 HG2 0.01 0.04 -0.00 -0.04 2.03 2.03 1weuA7 PRO 14 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1weuA7 PRO 14 HD2 0.01 0.11 0.23 -0.04 3.68 3.99 1weuA7 PRO 14 HD3 0.02 0.12 0.15 -0.04 3.65 3.89 1weuA7 SER 15 H 0.01 0.20 0.23 -0.55 8.46 8.35 1weuA7 SER 15 HA 0.02 0.15 0.62 -0.75 4.49 4.53 1weuA7 SER 15 HB2 0.01 -0.03 -0.04 -0.04 3.95 3.85 1weuA7 SER 15 HB3 0.02 -0.02 0.14 -0.04 3.93 4.02 1weuA7 VAL 16 H 0.03 0.27 0.20 -0.55 8.24 8.18 1weuA7 VAL 16 HA 0.03 0.15 0.74 -0.75 4.13 4.30 1weuA7 VAL 16 HB 0.03 0.06 -0.17 -0.04 2.12 2.00 1weuA7 VAL 16 HG13 0.04 -0.00 -0.04 -0.04 0.97 0.92 1weuA7 VAL 16 HG23 0.05 0.00 -0.04 -0.04 0.95 0.92 1weuA7 THR 17 H 0.05 0.23 0.12 -0.55 8.28 8.13 1weuA7 THR 17 HA 0.11 0.07 0.70 -0.75 4.39 4.52 1weuA7 THR 17 HB 0.02 0.05 -0.15 -0.04 4.32 4.20 1weuA7 THR 17 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1weuA7 PHE 18 H 0.34 0.12 0.13 -0.55 8.34 8.37 1weuA7 PHE 18 HA -0.00 0.17 0.74 -0.75 4.62 4.78 1weuA7 PHE 18 HB2 0.00 0.01 0.12 -0.04 3.15 3.24 1weuA7 PHE 18 HB3 0.01 -0.02 0.05 -0.04 3.06 3.06 1weuA7 PHE 18 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.18 1weuA7 PHE 18 HE2 0.04 0.02 -0.07 -0.04 7.38 7.34 1weuA7 PHE 18 HZ 0.06 0.02 -0.05 -0.04 7.32 7.32 1weuA7 GLY 19 H 0.13 0.21 0.16 -0.55 8.43 8.38 1weuA7 GLY 19 HA2 -0.41 0.14 0.75 -0.51 4.01 3.97 1weuA7 GLY 19 HA3 -0.13 0.04 0.27 -0.51 4.01 3.67 1weuA7 SER 20 H -0.24 0.26 0.10 -0.55 8.46 8.03 1weuA7 SER 20 HA -0.04 0.05 0.65 -0.75 4.49 4.40 1weuA7 SER 20 HB2 0.08 0.05 0.08 -0.04 3.95 4.12 1weuA7 SER 20 HB3 0.23 -0.00 -0.26 -0.04 3.93 3.85 1weuA7 VAL 21 H -0.10 0.09 0.13 -0.55 8.24 7.81 1weuA7 VAL 21 HA -0.26 0.08 0.52 -0.75 4.13 3.72 1weuA7 VAL 21 HB -0.06 0.04 0.08 -0.04 2.12 2.14 1weuA7 VAL 21 HG13 -0.07 -0.01 0.02 -0.04 0.97 0.87 1weuA7 VAL 21 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.84 1weuA7 HIS 22 H -0.08 0.17 0.20 -0.55 8.41 8.16 1weuA7 HIS 22 HA 0.01 0.19 0.81 -0.75 4.63 4.89 1weuA7 HIS 22 HB2 0.00 -0.05 -0.00 -0.04 3.26 3.17 1weuA7 HIS 22 HB3 0.01 0.07 0.06 -0.04 3.20 3.30 1weuA7 HIS 22 HD2 0.04 0.08 -0.02 -0.04 6.97 7.03 1weuA7 HIS 22 HE1 0.04 -0.06 -0.02 -0.04 7.75 7.67 1weuA7 PRO 23 HA 0.04 0.01 0.49 -0.51 4.44 4.46 1weuA7 PRO 23 HB2 0.03 0.01 0.10 -0.04 2.28 2.38 1weuA7 PRO 23 HB3 0.02 0.07 -0.03 -0.04 2.02 2.05 1weuA7 PRO 23 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 1weuA7 PRO 23 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1weuA7 PRO 23 HD2 0.11 0.10 0.23 -0.04 3.68 4.08 1weuA7 PRO 23 HD3 0.10 0.14 0.17 -0.04 3.65 4.01 1weuA7 SER 24 H 0.02 0.11 0.24 -0.55 8.46 8.28 1weuA7 SER 24 HA 0.02 0.20 0.86 -0.75 4.49 4.82 1weuA7 SER 24 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 1weuA7 SER 24 HB3 0.01 -0.02 -0.00 -0.04 3.93 3.87 1weuA7 ASP 25 H 0.01 0.19 0.05 -0.55 8.40 8.10 1weuA7 ASP 25 HA 0.00 0.02 0.47 -0.75 4.63 4.38 1weuA7 ASP 25 HB2 0.00 -0.02 0.01 -0.04 2.71 2.66 1weuA7 ASP 25 HB3 0.00 0.20 -0.11 -0.04 2.70 2.75 1weuA7 VAL 26 H -0.00 0.25 0.12 -0.55 8.24 8.06 1weuA7 VAL 26 HA -0.00 0.10 0.65 -0.75 4.13 4.12 1weuA7 VAL 26 HB -0.00 0.08 -0.12 -0.04 2.12 2.04 1weuA7 VAL 26 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.84 1weuA7 VAL 26 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.86 1weuA7 LEU 27 H -0.01 0.17 0.16 -0.55 8.37 8.15 1weuA7 LEU 27 HA -0.01 0.19 0.92 -0.75 4.35 4.70 1weuA7 LEU 27 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 1weuA7 LEU 27 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.66 1weuA7 LEU 27 HG -0.01 -0.02 -0.40 -0.04 1.64 1.17 1weuA7 LEU 27 HD13 -0.01 0.04 -0.01 -0.04 0.93 0.91 1weuA7 LEU 27 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1weuA7 ASP 28 H -0.01 0.21 0.11 -0.55 8.40 8.16 1weuA7 ASP 28 HA -0.01 0.13 0.92 -0.75 4.63 4.91 1weuA7 ASP 28 HB2 -0.02 0.07 -0.00 -0.04 2.71 2.72 1weuA7 ASP 28 HB3 -0.02 0.01 -0.14 -0.04 2.70 2.52 1weuA7 MET 29 H -0.01 0.10 0.09 -0.55 8.47 8.10 1weuA7 MET 29 HA -0.01 0.03 0.38 -0.75 4.52 4.16 1weuA7 MET 29 HB2 -0.01 -0.06 0.15 -0.04 2.15 2.19 1weuA7 MET 29 HB3 -0.01 0.02 0.05 -0.04 2.03 2.05 1weuA7 MET 29 HG2 -0.01 0.16 0.01 -0.04 2.63 2.76 1weuA7 MET 29 HG3 -0.01 -0.05 0.06 -0.04 2.56 2.52 1weuA7 MET 29 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 1weuA7 PRO 30 HA -0.03 0.06 0.46 -0.51 4.44 4.43 1weuA7 PRO 30 HB2 -0.02 0.00 0.16 -0.04 2.28 2.39 1weuA7 PRO 30 HB3 -0.02 0.12 0.09 -0.04 2.02 2.17 1weuA7 PRO 30 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 1weuA7 PRO 30 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1weuA7 PRO 30 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 1weuA7 PRO 30 HD3 -0.01 0.13 0.20 -0.04 3.65 3.93 1weuA7 VAL 31 H -0.03 0.05 0.17 -0.55 8.24 7.88 1weuA7 VAL 31 HA -0.01 0.10 0.51 -0.75 4.13 3.98 1weuA7 VAL 31 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 1weuA7 VAL 31 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.90 1weuA7 VAL 31 HG23 -0.04 0.01 0.05 -0.04 0.95 0.92 1weuA7 ASP 32 H 0.01 0.16 0.22 -0.55 8.40 8.24 1weuA7 ASP 32 HA 0.01 0.26 0.90 -0.75 4.63 5.04 1weuA7 ASP 32 HB2 0.00 -0.13 0.04 -0.04 2.71 2.59 1weuA7 ASP 32 HB3 0.00 0.05 0.12 -0.04 2.70 2.82 1weuA7 PRO 33 HA 0.03 0.11 0.39 -0.51 4.44 4.45 1weuA7 PRO 33 HB2 0.02 0.03 0.10 -0.04 2.28 2.38 1weuA7 PRO 33 HB3 0.01 0.08 0.02 -0.04 2.02 2.08 1weuA7 PRO 33 HG2 0.00 0.04 0.01 -0.04 2.03 2.04 1weuA7 PRO 33 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1weuA7 PRO 33 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 1weuA7 PRO 33 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 1weuA7 ASN 34 H 0.01 -0.05 -0.53 -0.55 8.53 7.42 1weuA7 ASN 34 HA -0.00 0.03 0.30 -0.75 4.76 4.34 1weuA7 ASN 34 HB2 0.00 -0.06 0.03 -0.04 2.88 2.81 1weuA7 ASN 34 HB3 -0.00 0.02 -0.05 -0.04 2.79 2.72 1weuA7 ASN 34 HD21 -0.00 -0.00 -0.00 -0.04 7.03 6.98 1weuA7 ASN 34 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 1weuA7 GLU 35 H 0.01 0.05 -0.23 -0.55 8.60 7.89 1weuA7 GLU 35 HA 0.01 0.03 0.40 -0.75 4.29 3.97 1weuA7 GLU 35 HB2 0.02 -0.00 0.07 -0.04 2.09 2.13 1weuA7 GLU 35 HB3 0.01 0.07 0.05 -0.04 1.99 2.08 1weuA7 GLU 35 HG2 0.00 -0.08 0.02 -0.04 2.34 2.24 1weuA7 GLU 35 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 1weuA7 PRO 36 HA 0.00 0.13 0.41 -0.51 4.44 4.47 1weuA7 PRO 36 HB2 0.01 0.04 0.12 -0.04 2.28 2.40 1weuA7 PRO 36 HB3 0.08 0.05 -0.00 -0.04 2.02 2.11 1weuA7 PRO 36 HG2 0.11 -0.01 0.00 -0.04 2.03 2.09 1weuA7 PRO 36 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 1weuA7 PRO 36 HD2 0.01 0.02 0.20 -0.04 3.68 3.88 1weuA7 PRO 36 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 1weuA7 THR 37 H -0.02 0.21 0.13 -0.55 8.28 8.06 1weuA7 THR 37 HA 0.15 0.16 0.77 -0.75 4.39 4.71 1weuA7 THR 37 HB 0.14 -0.21 -0.36 -0.04 4.32 3.85 1weuA7 THR 37 HG23 0.08 0.08 -0.74 -0.04 1.22 0.61 1weuA7 TYR 38 H 0.19 0.11 0.15 -0.55 8.29 8.18 1weuA7 TYR 38 HA 0.01 0.25 0.95 -0.75 4.56 5.01 1weuA7 TYR 38 HB2 -0.15 -0.13 0.04 -0.04 3.06 2.78 1weuA7 TYR 38 HB3 -0.02 0.05 -0.04 -0.04 2.98 2.93 1weuA7 TYR 38 HD2 -0.01 -0.04 -0.28 -0.04 7.15 6.78 1weuA7 TYR 38 HE2 -0.09 0.01 -0.09 -0.04 6.85 6.64 1weuA7 CYS 39 H -0.02 0.01 0.10 -0.55 8.50 8.04 1weuA7 CYS 39 HA 0.05 0.23 0.49 -0.75 4.58 4.60 1weuA7 CYS 39 HB2 -0.19 -0.07 -0.03 -0.04 2.97 2.64 1weuA7 CYS 39 HB3 -0.93 0.10 0.07 -0.04 2.97 2.17 1weuA7 LEU 40 H 0.19 0.04 0.23 -0.55 8.37 8.29 1weuA7 LEU 40 HA -0.06 0.22 0.52 -0.75 4.35 4.28 1weuA7 LEU 40 HB2 0.01 -0.00 0.08 -0.04 1.64 1.69 1weuA7 LEU 40 HB3 -0.02 0.08 0.11 -0.04 1.64 1.77 1weuA7 LEU 40 HG 0.22 -0.10 0.17 -0.04 1.64 1.88 1weuA7 LEU 40 HD13 -0.12 0.01 0.04 -0.04 0.93 0.81 1weuA7 LEU 40 HD23 0.04 0.02 0.04 -0.04 0.89 0.95 1weuA7 CYS 41 H 0.01 -0.05 -0.14 -0.55 8.50 7.77 1weuA7 CYS 41 HA 0.02 0.17 0.38 -0.75 4.58 4.40 1weuA7 CYS 41 HB2 0.08 -0.01 0.04 -0.04 2.97 3.03 1weuA7 CYS 41 HB3 0.09 0.09 0.05 -0.04 2.97 3.16 1weuA7 HIS 42 H -0.09 0.18 -1.21 -0.55 8.41 6.74 1weuA7 HIS 42 HA 0.04 0.09 0.06 -0.75 4.63 4.06 1weuA7 HIS 42 HB2 0.04 0.10 -0.33 -0.04 3.26 3.03 1weuA7 HIS 42 HB3 0.03 -0.02 0.14 -0.04 3.20 3.30 1weuA7 HIS 42 HD2 -0.00 0.03 -0.11 -0.04 6.97 6.85 1weuA7 HIS 42 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.67 1weuA7 GLN 43 H 0.13 -0.07 -0.23 -0.55 8.47 7.75 1weuA7 GLN 43 HA 0.13 0.31 0.81 -0.75 4.36 4.86 1weuA7 GLN 43 HB2 0.31 -0.17 -0.15 -0.04 2.15 2.10 1weuA7 GLN 43 HB3 0.22 0.04 -0.04 -0.04 2.02 2.20 1weuA7 GLN 43 HG2 0.13 0.15 -0.12 -0.04 2.40 2.52 1weuA7 GLN 43 HG3 0.15 0.02 -0.32 -0.04 2.39 2.21 1weuA7 GLN 43 HE21 0.13 -0.00 -0.05 -0.04 6.97 7.01 1weuA7 GLN 43 HE22 0.24 -0.10 -0.09 -0.04 7.69 7.69 1weuA7 VAL 44 H 0.13 0.12 0.04 -0.55 8.24 7.97 1weuA7 VAL 44 HA 0.06 0.39 0.40 -0.75 4.13 4.23 1weuA7 VAL 44 HB 0.07 0.03 -0.09 -0.04 2.12 2.09 1weuA7 VAL 44 HG13 0.05 0.04 -0.04 -0.04 0.97 0.99 1weuA7 VAL 44 HG23 0.21 -0.04 0.03 -0.04 0.95 1.11 1weuA7 SER 45 H -0.02 0.31 0.18 -0.55 8.46 8.39 1weuA7 SER 45 HA -0.21 -0.03 0.46 -0.75 4.49 3.96 1weuA7 SER 45 HB2 -0.40 0.05 0.15 -0.04 3.95 3.70 1weuA7 SER 45 HB3 -0.48 0.06 0.00 -0.04 3.93 3.47 1weuA7 TYR 46 H -1.11 0.16 0.22 -0.55 8.29 7.02 1weuA7 TYR 46 HA -0.12 0.19 0.69 -0.75 4.56 4.56 1weuA7 TYR 46 HB2 -0.14 -0.12 0.08 -0.04 3.06 2.84 1weuA7 TYR 46 HB3 -0.11 0.04 0.01 -0.04 2.98 2.88 1weuA7 TYR 46 HD2 -0.20 -0.07 -0.06 -0.04 7.15 6.78 1weuA7 TYR 46 HE2 -0.35 -0.10 0.02 -0.04 6.85 6.37 1weuA7 GLY 47 H 0.05 0.12 0.10 -0.55 8.43 8.14 1weuA7 GLY 47 HA2 -0.02 0.08 0.30 -0.51 4.01 3.86 1weuA7 GLY 47 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 1weuA7 GLU 48 H 0.02 -0.01 -0.18 -0.55 8.60 7.88 1weuA7 GLU 48 HA -0.34 -0.00 0.40 -0.75 4.29 3.59 1weuA7 GLU 48 HB2 -0.09 -0.02 0.14 -0.04 2.09 2.08 1weuA7 GLU 48 HB3 -1.05 -0.14 0.08 -0.04 1.99 0.84 1weuA7 GLU 48 HG2 -0.19 -0.02 0.06 -0.04 2.34 2.15 1weuA7 GLU 48 HG3 -0.14 0.06 0.09 -0.04 2.34 2.30 1weuA7 MET 49 H 0.14 0.19 0.37 -0.55 8.47 8.63 1weuA7 MET 49 HA 0.13 0.15 0.67 -0.75 4.52 4.72 1weuA7 MET 49 HB2 0.14 0.18 -0.05 -0.04 2.15 2.38 1weuA7 MET 49 HB3 0.46 -0.18 0.07 -0.04 2.03 2.33 1weuA7 MET 49 HG2 0.06 0.04 0.29 -0.04 2.63 2.98 1weuA7 MET 49 HG3 -0.11 0.44 -0.38 -0.04 2.56 2.47 1weuA7 MET 49 HE3 0.06 -0.12 -0.08 -0.04 2.10 1.92 1weuA7 ILE 50 H 0.13 -0.00 0.20 -0.55 8.25 8.03 1weuA7 ILE 50 HA 0.01 0.20 0.98 -0.75 4.18 4.62 1weuA7 ILE 50 HB -0.32 -0.04 0.08 -0.04 1.89 1.57 1weuA7 ILE 50 HG12 -0.18 0.24 -0.65 -0.04 1.49 0.87 1weuA7 ILE 50 HG13 -1.51 -0.02 -0.22 -0.04 1.21 -0.59 1weuA7 ILE 50 HG23 -0.38 0.01 -0.24 -0.04 0.93 0.29 1weuA7 ILE 50 HD13 -0.58 -0.05 -0.13 -0.04 0.88 0.08 1weuA7 GLY 51 H -0.07 -0.25 0.11 -0.55 8.43 7.68 1weuA7 GLY 51 HA2 -0.81 0.04 0.20 -0.51 4.01 2.94 1weuA7 GLY 51 HA3 -0.96 0.22 0.32 -0.51 4.01 3.08 1weuA7 CYS 52 H -0.35 0.03 -0.11 -0.55 8.50 7.52 1weuA7 CYS 52 HA 0.10 0.19 0.57 -0.75 4.58 4.69 1weuA7 CYS 52 HB2 -0.10 0.22 0.17 -0.04 2.97 3.22 1weuA7 CYS 52 HB3 0.25 -0.15 0.15 -0.04 2.97 3.18 1weuA7 ASP 53 H -0.45 0.32 0.22 -0.55 8.40 7.95 1weuA7 ASP 53 HA -0.24 0.17 0.34 -0.75 4.63 4.15 1weuA7 ASP 53 HB2 -0.32 -0.02 0.07 -0.04 2.71 2.41 1weuA7 ASP 53 HB3 -1.11 -0.09 -0.05 -0.04 2.70 1.40 1weuA7 ASN 54 H -0.60 -0.12 -0.31 -0.55 8.53 6.95 1weuA7 ASN 54 HA -0.02 0.14 0.45 -0.75 4.76 4.59 1weuA7 ASN 54 HB2 0.18 0.02 0.07 -0.04 2.88 3.11 1weuA7 ASN 54 HB3 -0.04 -0.09 0.10 -0.04 2.79 2.73 1weuA7 ASN 54 HD21 0.06 0.09 -0.06 -0.04 7.03 7.08 1weuA7 ASN 54 HD22 0.08 -0.03 -0.01 -0.04 7.74 7.74 1weuA7 PRO 55 HA -0.04 0.19 0.38 -0.51 4.44 4.46 1weuA7 PRO 55 HB2 -0.01 0.07 0.11 -0.04 2.28 2.41 1weuA7 PRO 55 HB3 0.00 0.02 -0.03 -0.04 2.02 1.98 1weuA7 PRO 55 HG2 0.02 -0.04 0.07 -0.04 2.03 2.04 1weuA7 PRO 55 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1weuA7 PRO 55 HD2 0.04 -0.04 0.25 -0.04 3.68 3.88 1weuA7 PRO 55 HD3 -0.01 0.37 0.31 -0.04 3.65 4.29 1weuA7 ASP 56 H 0.01 0.02 -0.20 -0.55 8.40 7.68 1weuA7 ASP 56 HA 0.02 0.15 0.42 -0.75 4.63 4.46 1weuA7 ASP 56 HB2 0.03 -0.08 -0.02 -0.04 2.71 2.61 1weuA7 ASP 56 HB3 0.02 0.02 -0.01 -0.04 2.70 2.69 1weuA7 CYS 57 H 0.01 -0.04 -0.37 -0.55 8.50 7.56 1weuA7 CYS 57 HA 0.05 -0.09 0.29 -0.75 4.58 4.08 1weuA7 CYS 57 HB2 -0.02 0.24 0.01 -0.04 2.97 3.17 1weuA7 CYS 57 HB3 0.02 -0.08 0.08 -0.04 2.97 2.95 1weuA7 SER 58 H 0.05 0.01 0.18 -0.55 8.46 8.15 1weuA7 SER 58 HA 0.04 0.20 0.43 -0.75 4.49 4.41 1weuA7 SER 58 HB2 0.04 0.04 0.15 -0.04 3.95 4.14 1weuA7 SER 58 HB3 0.06 -0.15 0.17 -0.04 3.93 3.96 1weuA7 ILE 59 H 0.09 -0.07 -0.04 -0.55 8.25 7.68 1weuA7 ILE 59 HA 0.08 0.20 0.47 -0.75 4.18 4.18 1weuA7 ILE 59 HB 0.22 -0.26 0.15 -0.04 1.89 1.96 1weuA7 ILE 59 HG12 0.09 0.17 0.05 -0.04 1.49 1.75 1weuA7 ILE 59 HG13 0.11 -0.10 0.08 -0.04 1.21 1.27 1weuA7 ILE 59 HG23 -0.34 -0.02 -0.04 -0.04 0.93 0.50 1weuA7 ILE 59 HD13 0.27 -0.01 0.03 -0.04 0.88 1.13 1weuA7 GLU 60 H 0.04 -0.06 -0.06 -0.55 8.60 7.97 1weuA7 GLU 60 HA -0.14 -0.19 0.35 -0.75 4.29 3.56 1weuA7 GLU 60 HB2 -0.42 0.07 0.19 -0.04 2.09 1.90 1weuA7 GLU 60 HB3 -0.14 0.13 -0.13 -0.04 1.99 1.81 1weuA7 GLU 60 HG2 -0.01 0.18 -0.74 -0.04 2.34 1.72 1weuA7 GLU 60 HG3 -0.48 -0.01 0.09 -0.04 2.34 1.89 1weuA7 TRP 61 H -1.23 0.05 -0.37 -0.55 7.97 5.88 1weuA7 TRP 61 HA -0.35 -0.07 0.58 -0.75 4.62 4.03 1weuA7 TRP 61 HB2 -0.14 0.10 -0.16 -0.04 3.23 2.98 1weuA7 TRP 61 HB3 -0.28 -0.08 -0.05 -0.04 3.23 2.78 1weuA7 TRP 61 HD1 0.11 0.21 -0.04 -0.04 7.22 7.46 1weuA7 TRP 61 HE1 -0.05 -0.02 0.01 -0.04 10.20 10.10 1weuA7 TRP 61 HE3 -0.18 -0.19 0.12 -0.04 7.59 7.29 1weuA7 TRP 61 HZ2 -0.09 -0.00 -0.01 -0.04 7.44 7.30 1weuA7 TRP 61 HZ3 -0.09 -0.02 -0.15 -0.04 7.13 6.83 1weuA7 TRP 61 HH2 -0.08 0.00 -0.07 -0.04 7.19 7.01 1weuA7 PHE 62 H 0.06 0.15 0.23 -0.55 8.34 8.22 1weuA7 PHE 62 HA -0.21 0.04 0.59 -0.75 4.62 4.29 1weuA7 PHE 62 HB2 -0.05 0.08 -0.06 -0.04 3.15 3.08 1weuA7 PHE 62 HB3 -0.04 -0.10 0.18 -0.04 3.06 3.07 1weuA7 PHE 62 HD2 0.13 -0.11 -0.03 -0.04 7.28 7.22 1weuA7 PHE 62 HE2 0.14 0.04 -0.02 -0.04 7.38 7.49 1weuA7 PHE 62 HZ 0.08 -0.05 0.02 -0.04 7.32 7.34 1weuA7 HIS 63 H -0.03 0.04 0.14 -0.55 8.41 8.02 1weuA7 HIS 63 HA -0.17 0.44 0.79 -0.75 4.63 4.94 1weuA7 HIS 63 HB2 0.03 -0.08 -0.01 -0.04 3.26 3.17 1weuA7 HIS 63 HB3 -0.09 -0.05 0.15 -0.04 3.20 3.17 1weuA7 HIS 63 HD2 -0.40 0.41 -0.12 -0.04 6.97 6.81 1weuA7 HIS 63 HE1 -0.08 0.00 -0.17 -0.04 7.75 7.46 1weuA7 PHE 64 H -0.08 0.23 0.09 -0.55 8.34 8.03 1weuA7 PHE 64 HA -0.05 0.19 0.74 -0.75 4.62 4.74 1weuA7 PHE 64 HB2 0.03 0.04 -0.05 -0.04 3.15 3.13 1weuA7 PHE 64 HB3 -0.01 -0.06 -0.42 -0.04 3.06 2.53 1weuA7 PHE 64 HD2 -0.06 0.03 -0.44 -0.04 7.28 6.77 1weuA7 PHE 64 HE2 -0.05 -0.05 -0.23 -0.04 7.38 7.00 1weuA7 PHE 64 HZ -0.02 0.15 0.08 -0.04 7.32 7.50 1weuA7 ALA 65 H 0.16 0.14 0.07 -0.55 8.40 8.22 1weuA7 ALA 65 HA 0.12 0.17 0.44 -0.75 4.34 4.31 1weuA7 ALA 65 HB3 0.08 0.04 0.10 -0.04 1.41 1.60 1weuA7 CYS 66 H 0.17 -0.14 -1.14 -0.55 8.50 6.84 1weuA7 CYS 66 HA 0.10 0.31 0.82 -0.75 4.58 5.06 1weuA7 CYS 66 HB2 0.08 0.03 -0.00 -0.04 2.97 3.04 1weuA7 CYS 66 HB3 0.15 -0.17 -0.10 -0.04 2.97 2.81 1weuA7 VAL 67 H 0.14 -0.09 -0.15 -0.55 8.24 7.59 1weuA7 VAL 67 HA 0.12 0.24 0.86 -0.75 4.13 4.59 1weuA7 VAL 67 HB 0.43 0.06 -0.04 -0.04 2.12 2.53 1weuA7 VAL 67 HG13 0.15 0.03 -0.13 -0.04 0.97 0.98 1weuA7 VAL 67 HG23 0.06 -0.02 -0.03 -0.04 0.95 0.93 1weuA7 GLY 68 H 0.14 0.19 0.26 -0.55 8.43 8.47 1weuA7 GLY 68 HA2 0.09 0.00 0.32 -0.51 4.01 3.92 1weuA7 GLY 68 HA3 0.10 0.26 0.98 -0.51 4.01 4.85 1weuA7 LEU 69 H 0.10 0.18 0.12 -0.55 8.37 8.23 1weuA7 LEU 69 HA -0.09 0.29 0.83 -0.75 4.35 4.63 1weuA7 LEU 69 HB2 -0.34 -0.14 0.02 -0.04 1.64 1.15 1weuA7 LEU 69 HB3 -0.68 0.11 -0.04 -0.04 1.64 0.98 1weuA7 LEU 69 HG 0.03 0.09 -0.51 -0.04 1.64 1.21 1weuA7 LEU 69 HD13 -1.29 -0.02 -0.17 -0.04 0.93 -0.59 1weuA7 LEU 69 HD23 -0.26 0.03 -0.04 -0.04 0.89 0.58 1weuA7 THR 70 H -0.00 0.22 -0.17 -0.55 8.28 7.78 1weuA7 THR 70 HA 0.09 -0.02 0.28 -0.75 4.39 3.98 1weuA7 THR 70 HB 0.02 0.04 -0.03 -0.04 4.32 4.31 1weuA7 THR 70 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 1weuA7 THR 71 H -0.16 0.06 -0.55 -0.55 8.28 7.08 1weuA7 THR 71 HA -0.11 0.11 0.94 -0.75 4.39 4.58 1weuA7 THR 71 HB -0.06 0.07 -0.03 -0.04 4.32 4.27 1weuA7 THR 71 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.02 1weuA7 LYS 72 H -0.25 0.09 0.11 -0.55 8.42 7.82 1weuA7 LYS 72 HA -0.67 0.01 0.35 -0.75 4.32 3.26 1weuA7 LYS 72 HB2 0.14 0.04 0.17 -0.04 1.87 2.18 1weuA7 LYS 72 HB3 -0.00 -0.02 0.16 -0.04 1.79 1.89 1weuA7 LYS 72 HG2 -0.04 -0.09 -0.25 -0.04 1.46 1.04 1weuA7 LYS 72 HG3 -0.04 -0.00 0.17 -0.04 1.46 1.56 1weuA7 LYS 72 HD2 0.13 0.02 0.12 -0.04 1.69 1.92 1weuA7 LYS 72 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1weuA7 LYS 72 HE2 0.06 0.02 0.15 -0.04 2.99 3.18 1weuA7 LYS 72 HE3 0.11 0.01 0.03 -0.04 2.99 3.10 1weuA7 PRO 73 HA -0.04 0.15 0.42 -0.51 4.44 4.45 1weuA7 PRO 73 HB2 0.05 0.08 0.09 -0.04 2.28 2.46 1weuA7 PRO 73 HB3 0.09 -0.13 -0.04 -0.04 2.02 1.90 1weuA7 PRO 73 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 1weuA7 PRO 73 HG3 -0.16 0.02 0.03 -0.04 2.03 1.88 1weuA7 PRO 73 HD2 -0.34 0.07 0.23 -0.04 3.68 3.60 1weuA7 PRO 73 HD3 -0.46 0.18 0.15 -0.04 3.65 3.48 1weuA7 ARG 74 H -0.05 0.09 -0.14 -0.55 8.46 7.81 1weuA7 ARG 74 HA 0.00 0.08 0.29 -0.75 4.34 3.95 1weuA7 ARG 74 HB2 0.01 -0.00 0.16 -0.04 1.90 2.02 1weuA7 ARG 74 HB3 0.00 -0.03 -0.08 -0.04 1.80 1.65 1weuA7 ARG 74 HG2 -0.01 0.06 -0.43 -0.04 1.67 1.25 1weuA7 ARG 74 HG3 0.01 0.19 -0.04 -0.04 1.67 1.78 1weuA7 ARG 74 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 1weuA7 ARG 74 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1weuA7 GLY 75 H 0.04 -0.13 -0.64 -0.55 8.43 7.16 1weuA7 GLY 75 HA2 0.03 0.22 0.83 -0.51 4.01 4.59 1weuA7 GLY 75 HA3 0.05 -0.00 0.29 -0.51 4.01 3.83 1weuA7 LYS 76 H 0.10 0.18 -0.02 -0.55 8.42 8.12 1weuA7 LYS 76 HA 0.08 0.24 0.86 -0.75 4.32 4.74 1weuA7 LYS 76 HB2 0.10 -0.00 0.13 -0.04 1.87 2.06 1weuA7 LYS 76 HB3 0.21 -0.02 0.13 -0.04 1.79 2.07 1weuA7 LYS 76 HG2 0.07 0.10 -0.40 -0.04 1.46 1.19 1weuA7 LYS 76 HG3 0.08 -0.00 -0.06 -0.04 1.46 1.44 1weuA7 LYS 76 HD2 0.16 -0.00 0.02 -0.04 1.69 1.83 1weuA7 LYS 76 HD3 0.09 0.04 -0.03 -0.04 1.68 1.74 1weuA7 LYS 76 HE2 0.10 0.00 -0.02 -0.04 2.99 3.04 1weuA7 LYS 76 HE3 0.33 -0.05 -0.03 -0.04 2.99 3.20 1weuA7 TRP 77 H 0.19 0.27 -0.11 -0.55 7.97 7.77 1weuA7 TRP 77 HA 0.07 0.18 0.83 -0.75 4.62 4.95 1weuA7 TRP 77 HB2 -0.02 -0.03 -0.02 -0.04 3.23 3.12 1weuA7 TRP 77 HB3 -0.05 0.09 0.03 -0.04 3.23 3.27 1weuA7 TRP 77 HD1 -0.01 0.04 -0.04 -0.04 7.22 7.16 1weuA7 TRP 77 HE1 -0.00 0.08 -0.15 -0.04 10.20 10.08 1weuA7 TRP 77 HE3 -0.01 0.05 -0.46 -0.04 7.59 7.13 1weuA7 TRP 77 HZ2 -0.02 0.04 -0.14 -0.04 7.44 7.27 1weuA7 TRP 77 HZ3 0.25 -0.13 -0.22 -0.04 7.13 7.00 1weuA7 TRP 77 HH2 -0.22 -0.04 -0.09 -0.04 7.19 6.80 1weuA7 PHE 78 H -0.30 0.29 0.13 -0.55 8.34 7.92 1weuA7 PHE 78 HA -0.19 -0.02 0.94 -0.75 4.62 4.60 1weuA7 PHE 78 HB2 -0.28 0.09 0.13 -0.04 3.15 3.05 1weuA7 PHE 78 HB3 -0.25 -0.02 0.02 -0.04 3.06 2.77 1weuA7 PHE 78 HD2 -0.09 0.02 -0.15 -0.04 7.28 7.02 1weuA7 PHE 78 HE2 -0.03 0.03 -0.08 -0.04 7.38 7.25 1weuA7 PHE 78 HZ -0.03 0.07 -0.13 -0.04 7.32 7.20 1weuA7 CYS 79 H -0.18 0.07 0.16 -0.55 8.50 8.00 1weuA7 CYS 79 HA -0.88 0.16 0.31 -0.75 4.58 3.42 1weuA7 CYS 79 HB2 0.32 0.02 0.14 -0.04 2.97 3.40 1weuA7 CYS 79 HB3 -0.32 0.11 0.12 -0.04 2.97 2.84 1weuA7 PRO 80 HA -0.18 0.16 0.45 -0.51 4.44 4.36 1weuA7 PRO 80 HB2 -0.09 0.10 0.15 -0.04 2.28 2.40 1weuA7 PRO 80 HB3 -0.08 0.07 0.10 -0.04 2.02 2.07 1weuA7 PRO 80 HG2 -0.15 0.03 0.02 -0.04 2.03 1.89 1weuA7 PRO 80 HG3 -0.06 0.11 0.09 -0.04 2.03 2.13 1weuA7 PRO 80 HD2 -0.31 0.01 0.20 -0.04 3.68 3.54 1weuA7 PRO 80 HD3 -0.14 0.19 0.16 -0.04 3.65 3.82 1weuA7 ARG 81 H -0.13 -0.09 -0.71 -0.55 8.46 6.98 1weuA7 ARG 81 HA -0.04 0.27 0.76 -0.75 4.34 4.57 1weuA7 ARG 81 HB2 -0.01 -0.10 0.01 -0.04 1.90 1.76 1weuA7 ARG 81 HB3 0.00 0.06 0.03 -0.04 1.80 1.86 1weuA7 ARG 81 HG2 -0.00 0.04 0.00 -0.04 1.67 1.67 1weuA7 ARG 81 HG3 -0.04 0.10 -0.05 -0.04 1.67 1.64 1weuA7 ARG 81 HD2 -0.16 -0.21 -0.09 -0.04 3.22 2.73 1weuA7 ARG 81 HD3 -0.15 -0.01 -0.01 -0.04 3.22 3.01 1weuA7 CYS 82 H -0.05 0.12 -0.15 -0.55 8.50 7.87 1weuA7 CYS 82 HA 0.01 0.19 0.73 -0.75 4.58 4.76 1weuA7 CYS 82 HB2 0.15 0.08 -0.03 -0.04 2.97 3.13 1weuA7 CYS 82 HB3 0.12 -0.03 0.11 -0.04 2.97 3.13 1weuA7 SER 83 H -0.07 0.34 0.03 -0.55 8.46 8.21 1weuA7 SER 83 HA -0.16 0.04 0.29 -0.75 4.49 3.90 1weuA7 SER 83 HB2 -0.17 0.03 0.08 -0.04 3.95 3.85 1weuA7 SER 83 HB3 -0.13 -0.05 0.03 -0.04 3.93 3.73 1weuA7 GLN 84 H -0.07 -0.01 -0.59 -0.55 8.47 7.25 1weuA7 GLN 84 HA -0.06 0.03 0.31 -0.75 4.36 3.89 1weuA7 GLN 84 HB2 -0.05 0.02 0.02 -0.04 2.15 2.10 1weuA7 GLN 84 HB3 -0.04 0.00 -0.07 -0.04 2.02 1.88 1weuA7 GLN 84 HG2 -0.04 -0.01 -0.00 -0.04 2.40 2.31 1weuA7 GLN 84 HG3 -0.03 -0.03 -0.03 -0.04 2.39 2.26 1weuA7 GLN 84 HE21 -0.02 -0.05 -0.11 -0.04 6.97 6.75 1weuA7 GLN 84 HE22 -0.03 -0.00 -0.06 -0.04 7.69 7.56 1weuA7 GLU 85 H -0.04 0.04 -0.31 -0.55 8.60 7.75 1weuA7 GLU 85 HA -0.02 -0.09 0.33 -0.75 4.29 3.74 1weuA7 GLU 85 HB2 -0.01 0.01 0.20 -0.04 2.09 2.24 1weuA7 GLU 85 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.89 1weuA7 GLU 85 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.24 1weuA7 GLU 85 HG3 -0.01 -0.01 -0.12 -0.04 2.34 2.15 1weuA7 SER 86 H -0.03 0.05 0.15 -0.55 8.46 8.09 1weuA7 SER 86 HA -0.04 0.24 0.99 -0.75 4.49 4.92 1weuA7 SER 86 HB2 -0.03 0.07 0.10 -0.04 3.95 4.04 1weuA7 SER 86 HB3 -0.02 -0.08 0.22 -0.04 3.93 4.00 1weuA7 GLY 87 H -0.05 0.26 0.12 -0.55 8.43 8.22 1weuA7 GLY 87 HA2 -0.02 0.24 0.93 -0.51 4.01 4.65 1weuA7 GLY 87 HA3 -0.03 -0.06 0.27 -0.51 4.01 3.69 1weuA7 PRO 88 HA -0.02 0.15 0.32 -0.51 4.44 4.37 1weuA7 PRO 88 HB2 -0.01 0.04 0.07 -0.04 2.28 2.34 1weuA7 PRO 88 HB3 -0.01 0.04 -0.06 -0.04 2.02 1.95 1weuA7 PRO 88 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 1weuA7 PRO 88 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1weuA7 PRO 88 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1weuA7 PRO 88 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 1weuA7 SER 89 H -0.02 0.06 -0.25 -0.55 8.46 7.69 1weuA7 SER 89 HA -0.02 0.05 0.31 -0.75 4.49 4.07 1weuA7 SER 89 HB2 -0.03 0.03 -0.03 -0.04 3.95 3.87 1weuA7 SER 89 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 1weuA7 SER 90 H -0.06 0.11 -0.33 -0.55 8.46 7.64 1weuA7 SER 90 HA -0.06 0.09 0.84 -0.75 4.49 4.61 1weuA7 SER 90 HB2 -0.12 -0.03 -0.01 -0.04 3.95 3.75 1weuA7 SER 90 HB3 -0.10 0.03 0.14 -0.04 3.93 3.96 1weuA7 GLY 91 H -0.04 0.17 0.01 -0.55 8.43 8.02 1weuA7 GLY 91 HA2 -0.03 0.22 0.62 -0.51 4.01 4.30 1weuA7 GLY 91 HA3 -0.03 0.08 0.11 -0.51 4.01 3.66