============================================================================= 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 36.074 42.552 58.391 -99.200 -91.000 PHE 18 1.000 22.075 42.646 33.034 -99.200 -91.000 HIS 22 0.900 24.540 36.443 21.391 -99.200 -91.000 TYR 38 0.840 1.141 12.664 -10.871 -99.200 -91.000 HIS 42 0.900 0.949 7.882 -1.951 -99.200 -91.000 TYR 46 0.840 12.139 11.513 -8.389 -99.200 -91.000 TRP 61 1.040 2.606 9.716 -14.973 -99.200 -91.000 TRP6 61 1.020 4.405 10.058 -16.460 -99.200 -91.000 PHE 62 1.000 3.849 3.504 -10.958 -99.200 -91.000 HIS 63 0.900 9.706 8.604 -8.027 -99.200 -91.000 PHE 64 1.000 13.639 5.836 -14.301 -99.200 -91.000 TRP 77 1.040 8.798 -1.070 -16.295 -99.200 -91.000 TRP6 77 1.020 7.361 -0.069 -14.713 -99.200 -91.000 PHE 78 1.000 1.163 -2.909 -19.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weuA17 GLY 1 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.64 1weuA17 GLY 1 HA3 -0.00 -0.04 0.17 -0.51 4.01 3.63 1weuA17 SER 2 H -0.00 0.23 0.18 -0.55 8.46 8.32 1weuA17 SER 2 HA -0.00 0.07 0.41 -0.75 4.49 4.22 1weuA17 SER 2 HB2 -0.00 -0.04 0.19 -0.04 3.95 4.06 1weuA17 SER 2 HB3 -0.00 0.23 -0.24 -0.04 3.93 3.88 1weuA17 SER 3 H -0.00 0.30 0.23 -0.55 8.46 8.44 1weuA17 SER 3 HA -0.00 0.08 0.43 -0.75 4.49 4.24 1weuA17 SER 3 HB2 -0.00 -0.04 0.17 -0.04 3.95 4.04 1weuA17 SER 3 HB3 -0.00 0.20 0.09 -0.04 3.93 4.18 1weuA17 GLY 4 H -0.00 0.28 0.23 -0.55 8.43 8.39 1weuA17 GLY 4 HA2 -0.00 0.08 0.44 -0.51 4.01 4.01 1weuA17 GLY 4 HA3 -0.00 0.08 0.39 -0.51 4.01 3.97 1weuA17 SER 5 H -0.00 0.29 0.24 -0.55 8.46 8.44 1weuA17 SER 5 HA -0.00 0.11 0.50 -0.75 4.49 4.34 1weuA17 SER 5 HB2 -0.00 -0.05 -0.19 -0.04 3.95 3.66 1weuA17 SER 5 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 1weuA17 SER 6 H -0.01 0.27 0.19 -0.55 8.46 8.37 1weuA17 SER 6 HA -0.01 0.04 0.53 -0.75 4.49 4.29 1weuA17 SER 6 HB2 -0.00 0.04 -0.34 -0.04 3.95 3.61 1weuA17 SER 6 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.85 1weuA17 GLY 7 H -0.01 0.13 0.14 -0.55 8.43 8.15 1weuA17 GLY 7 HA2 -0.01 0.24 0.93 -0.51 4.01 4.66 1weuA17 GLY 7 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.80 1weuA17 SER 8 H -0.03 0.18 0.10 -0.55 8.46 8.17 1weuA17 SER 8 HA -0.03 0.08 0.55 -0.75 4.49 4.33 1weuA17 SER 8 HB2 -0.02 -0.08 -0.11 -0.04 3.95 3.69 1weuA17 SER 8 HB3 -0.04 0.11 0.02 -0.04 3.93 3.98 1weuA17 PRO 9 HA -0.10 0.06 0.46 -0.51 4.44 4.35 1weuA17 PRO 9 HB2 -0.10 0.01 0.14 -0.04 2.28 2.28 1weuA17 PRO 9 HB3 -0.25 0.08 0.10 -0.04 2.02 1.91 1weuA17 PRO 9 HG2 -0.13 0.05 -0.00 -0.04 2.03 1.90 1weuA17 PRO 9 HG3 -0.07 0.03 0.06 -0.04 2.03 2.01 1weuA17 PRO 9 HD2 -0.05 0.13 0.21 -0.04 3.68 3.92 1weuA17 PRO 9 HD3 -0.05 0.09 0.12 -0.04 3.65 3.78 1weuA17 GLU 10 H -0.23 0.20 0.23 -0.55 8.60 8.25 1weuA17 GLU 10 HA -0.27 0.14 0.64 -0.75 4.29 4.04 1weuA17 GLU 10 HB2 -0.08 -0.04 -0.01 -0.04 2.09 1.91 1weuA17 GLU 10 HB3 -0.06 0.03 0.16 -0.04 1.99 2.08 1weuA17 GLU 10 HG2 -0.08 0.12 -0.59 -0.04 2.34 1.75 1weuA17 GLU 10 HG3 -0.04 -0.04 -0.05 -0.04 2.34 2.17 1weuA17 TYR 11 H -0.02 0.19 0.19 -0.55 8.29 8.09 1weuA17 TYR 11 HA 0.00 0.18 0.91 -0.75 4.56 4.90 1weuA17 TYR 11 HB2 0.00 0.02 0.05 -0.04 3.06 3.09 1weuA17 TYR 11 HB3 0.00 -0.01 0.18 -0.04 2.98 3.11 1weuA17 TYR 11 HD2 0.00 0.00 0.01 -0.04 7.15 7.12 1weuA17 TYR 11 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 1weuA17 GLY 12 H 0.17 0.12 0.15 -0.55 8.43 8.33 1weuA17 GLY 12 HA2 0.06 0.23 0.92 -0.51 4.01 4.70 1weuA17 GLY 12 HA3 0.05 0.01 0.34 -0.51 4.01 3.90 1weuA17 MET 13 H 0.03 0.23 0.20 -0.55 8.47 8.38 1weuA17 MET 13 HA 0.01 0.14 0.75 -0.75 4.52 4.67 1weuA17 MET 13 HB2 0.02 -0.04 0.02 -0.04 2.15 2.10 1weuA17 MET 13 HB3 0.01 0.09 0.07 -0.04 2.03 2.15 1weuA17 MET 13 HG2 0.03 -0.08 -0.49 -0.04 2.63 2.05 1weuA17 MET 13 HG3 0.02 -0.03 -0.06 -0.04 2.56 2.45 1weuA17 MET 13 HE3 0.02 -0.03 -0.02 -0.04 2.10 2.03 1weuA17 PRO 14 HA 0.01 0.04 0.44 -0.51 4.44 4.42 1weuA17 PRO 14 HB2 0.00 -0.01 0.14 -0.04 2.28 2.37 1weuA17 PRO 14 HB3 0.01 0.14 0.13 -0.04 2.02 2.26 1weuA17 PRO 14 HG2 0.00 0.07 0.00 -0.04 2.03 2.06 1weuA17 PRO 14 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 1weuA17 PRO 14 HD2 0.00 0.10 0.22 -0.04 3.68 3.97 1weuA17 PRO 14 HD3 0.00 0.12 0.17 -0.04 3.65 3.90 1weuA17 SER 15 H 0.01 0.07 0.17 -0.55 8.46 8.16 1weuA17 SER 15 HA 0.01 0.21 0.85 -0.75 4.49 4.81 1weuA17 SER 15 HB2 0.02 -0.06 0.18 -0.04 3.95 4.05 1weuA17 SER 15 HB3 0.02 0.01 0.05 -0.04 3.93 3.96 1weuA17 VAL 16 H 0.02 0.09 0.12 -0.55 8.24 7.92 1weuA17 VAL 16 HA 0.01 0.20 0.78 -0.75 4.13 4.37 1weuA17 VAL 16 HB 0.00 -0.04 0.17 -0.04 2.12 2.21 1weuA17 VAL 16 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 1weuA17 VAL 16 HG23 0.01 0.00 -0.11 -0.04 0.95 0.82 1weuA17 THR 17 H 0.01 0.14 0.16 -0.55 8.28 8.04 1weuA17 THR 17 HA 0.06 0.11 0.84 -0.75 4.39 4.64 1weuA17 THR 17 HB 0.02 0.05 0.11 -0.04 4.32 4.46 1weuA17 THR 17 HG23 0.06 -0.04 0.05 -0.04 1.22 1.25 1weuA17 PHE 18 H 0.18 0.07 0.15 -0.55 8.34 8.19 1weuA17 PHE 18 HA -0.01 0.04 0.32 -0.75 4.62 4.22 1weuA17 PHE 18 HB2 -0.01 0.01 0.14 -0.04 3.15 3.25 1weuA17 PHE 18 HB3 -0.01 -0.01 0.02 -0.04 3.06 3.02 1weuA17 PHE 18 HD2 -0.01 -0.01 -0.03 -0.04 7.28 7.19 1weuA17 PHE 18 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 1weuA17 PHE 18 HZ -0.01 -0.02 0.00 -0.04 7.32 7.26 1weuA17 GLY 19 H -1.47 0.19 0.21 -0.55 8.43 6.81 1weuA17 GLY 19 HA2 -0.33 0.09 0.60 -0.51 4.01 3.86 1weuA17 GLY 19 HA3 -0.31 0.07 0.32 -0.51 4.01 3.58 1weuA17 SER 20 H -0.25 0.27 0.20 -0.55 8.46 8.14 1weuA17 SER 20 HA -0.21 0.13 0.56 -0.75 4.49 4.21 1weuA17 SER 20 HB2 -0.23 0.02 -0.31 -0.04 3.95 3.39 1weuA17 SER 20 HB3 -0.08 0.01 -0.11 -0.04 3.93 3.70 1weuA17 VAL 21 H -0.08 0.24 0.15 -0.55 8.24 8.00 1weuA17 VAL 21 HA -0.19 0.12 0.88 -0.75 4.13 4.19 1weuA17 VAL 21 HB -0.07 -0.03 -0.14 -0.04 2.12 1.84 1weuA17 VAL 21 HG13 -0.02 0.06 -0.06 -0.04 0.97 0.91 1weuA17 VAL 21 HG23 -0.04 -0.05 0.07 -0.04 0.95 0.90 1weuA17 HIS 22 H -0.32 0.07 0.13 -0.55 8.41 7.75 1weuA17 HIS 22 HA 0.00 0.01 0.36 -0.75 4.63 4.24 1weuA17 HIS 22 HB2 -0.00 -0.03 0.09 -0.04 3.26 3.28 1weuA17 HIS 22 HB3 -0.00 0.11 0.07 -0.04 3.20 3.33 1weuA17 HIS 22 HD2 -0.01 -0.00 0.06 -0.04 6.97 6.97 1weuA17 HIS 22 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 1weuA17 PRO 23 HA 0.04 0.07 0.46 -0.51 4.44 4.51 1weuA17 PRO 23 HB2 0.04 -0.00 0.16 -0.04 2.28 2.44 1weuA17 PRO 23 HB3 0.03 -0.00 0.15 -0.04 2.02 2.16 1weuA17 PRO 23 HG2 0.05 0.12 0.03 -0.04 2.03 2.19 1weuA17 PRO 23 HG3 0.05 -0.00 0.08 -0.04 2.03 2.12 1weuA17 PRO 23 HD2 0.16 0.05 0.21 -0.04 3.68 4.06 1weuA17 PRO 23 HD3 0.09 0.10 0.17 -0.04 3.65 3.97 1weuA17 SER 24 H 0.02 0.03 0.15 -0.55 8.46 8.11 1weuA17 SER 24 HA 0.02 0.09 0.35 -0.75 4.49 4.20 1weuA17 SER 24 HB2 0.01 -0.03 0.09 -0.04 3.95 3.99 1weuA17 SER 24 HB3 0.01 0.01 0.13 -0.04 3.93 4.05 1weuA17 ASP 25 H 0.01 0.17 0.08 -0.55 8.40 8.10 1weuA17 ASP 25 HA -0.00 0.07 0.58 -0.75 4.63 4.53 1weuA17 ASP 25 HB2 -0.00 0.17 -0.29 -0.04 2.71 2.55 1weuA17 ASP 25 HB3 -0.00 -0.04 0.07 -0.04 2.70 2.69 1weuA17 VAL 26 H -0.00 0.20 -0.01 -0.55 8.24 7.87 1weuA17 VAL 26 HA -0.00 0.21 0.90 -0.75 4.13 4.48 1weuA17 VAL 26 HB 0.00 -0.01 -0.00 -0.04 2.12 2.07 1weuA17 VAL 26 HG13 -0.00 0.00 0.08 -0.04 0.97 1.01 1weuA17 VAL 26 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.85 1weuA17 LEU 27 H -0.01 0.23 -0.11 -0.55 8.37 7.94 1weuA17 LEU 27 HA -0.01 -0.02 0.33 -0.75 4.35 3.90 1weuA17 LEU 27 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.66 1weuA17 LEU 27 HB3 -0.01 0.07 -0.11 -0.04 1.64 1.55 1weuA17 LEU 27 HG -0.01 -0.03 -0.04 -0.04 1.64 1.53 1weuA17 LEU 27 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1weuA17 LEU 27 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 1weuA17 ASP 28 H -0.01 0.06 0.16 -0.55 8.40 8.07 1weuA17 ASP 28 HA -0.01 0.02 0.43 -0.75 4.63 4.32 1weuA17 ASP 28 HB2 -0.01 -0.07 0.20 -0.04 2.71 2.80 1weuA17 ASP 28 HB3 -0.01 0.09 0.08 -0.04 2.70 2.83 1weuA17 MET 29 H -0.00 0.13 0.31 -0.55 8.47 8.35 1weuA17 MET 29 HA -0.01 -0.00 0.30 -0.75 4.52 4.05 1weuA17 MET 29 HB2 -0.00 -0.06 0.08 -0.04 2.15 2.12 1weuA17 MET 29 HB3 -0.00 0.08 0.08 -0.04 2.03 2.14 1weuA17 MET 29 HG2 -0.00 -0.03 0.08 -0.04 2.63 2.64 1weuA17 MET 29 HG3 -0.00 0.10 0.15 -0.04 2.56 2.76 1weuA17 MET 29 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 1weuA17 PRO 30 HA -0.01 0.06 0.46 -0.51 4.44 4.44 1weuA17 PRO 30 HB2 -0.01 -0.01 0.13 -0.04 2.28 2.35 1weuA17 PRO 30 HB3 -0.01 0.12 0.05 -0.04 2.02 2.15 1weuA17 PRO 30 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 1weuA17 PRO 30 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 1weuA17 PRO 30 HD2 -0.01 0.05 0.20 -0.04 3.68 3.89 1weuA17 PRO 30 HD3 -0.01 0.11 0.16 -0.04 3.65 3.87 1weuA17 VAL 31 H -0.01 0.04 0.15 -0.55 8.24 7.88 1weuA17 VAL 31 HA -0.01 0.09 0.47 -0.75 4.13 3.93 1weuA17 VAL 31 HB -0.01 -0.00 0.11 -0.04 2.12 2.18 1weuA17 VAL 31 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.85 1weuA17 VAL 31 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 1weuA17 ASP 32 H -0.01 0.15 0.16 -0.55 8.40 8.16 1weuA17 ASP 32 HA -0.00 0.23 0.92 -0.75 4.63 5.02 1weuA17 ASP 32 HB2 -0.00 -0.03 -0.03 -0.04 2.71 2.61 1weuA17 ASP 32 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.74 1weuA17 PRO 33 HA -0.00 0.12 0.42 -0.51 4.44 4.46 1weuA17 PRO 33 HB2 0.00 0.04 0.10 -0.04 2.28 2.38 1weuA17 PRO 33 HB3 0.02 -0.02 0.02 -0.04 2.02 1.99 1weuA17 PRO 33 HG2 0.01 -0.03 0.16 -0.04 2.03 2.13 1weuA17 PRO 33 HG3 0.01 0.07 0.11 -0.04 2.03 2.17 1weuA17 PRO 33 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 1weuA17 PRO 33 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1weuA17 ASN 34 H 0.01 0.10 -0.04 -0.55 8.53 8.05 1weuA17 ASN 34 HA 0.01 0.02 0.27 -0.75 4.76 4.30 1weuA17 ASN 34 HB2 0.00 0.12 -0.36 -0.04 2.88 2.60 1weuA17 ASN 34 HB3 0.00 0.00 0.18 -0.04 2.79 2.93 1weuA17 ASN 34 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 1weuA17 ASN 34 HD22 -0.00 0.07 -0.12 -0.04 7.74 7.65 1weuA17 GLU 35 H 0.02 -0.06 -0.41 -0.55 8.60 7.60 1weuA17 GLU 35 HA 0.01 0.23 0.92 -0.75 4.29 4.69 1weuA17 GLU 35 HB2 0.02 -0.15 -0.03 -0.04 2.09 1.89 1weuA17 GLU 35 HB3 0.03 0.04 0.03 -0.04 1.99 2.05 1weuA17 GLU 35 HG2 0.00 0.25 -0.07 -0.04 2.34 2.49 1weuA17 GLU 35 HG3 -0.00 -0.09 0.01 -0.04 2.34 2.22 1weuA17 PRO 36 HA 0.03 0.09 0.36 -0.51 4.44 4.41 1weuA17 PRO 36 HB2 0.04 0.04 0.08 -0.04 2.28 2.40 1weuA17 PRO 36 HB3 0.13 0.07 -0.02 -0.04 2.02 2.16 1weuA17 PRO 36 HG2 0.11 -0.01 -0.01 -0.04 2.03 2.08 1weuA17 PRO 36 HG3 0.07 0.06 0.05 -0.04 2.03 2.17 1weuA17 PRO 36 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 1weuA17 PRO 36 HD3 0.02 0.19 0.19 -0.04 3.65 4.01 1weuA17 THR 37 H 0.01 0.21 0.10 -0.55 8.28 8.05 1weuA17 THR 37 HA 0.17 0.23 0.63 -0.75 4.39 4.66 1weuA17 THR 37 HB 0.14 -0.22 -0.41 -0.04 4.32 3.79 1weuA17 THR 37 HG23 0.11 -0.03 -0.67 -0.04 1.22 0.59 1weuA17 TYR 38 H 0.17 0.13 0.12 -0.55 8.29 8.15 1weuA17 TYR 38 HA -0.02 0.23 0.90 -0.75 4.56 4.92 1weuA17 TYR 38 HB2 -0.16 -0.10 -0.01 -0.04 3.06 2.75 1weuA17 TYR 38 HB3 -0.04 0.05 -0.05 -0.04 2.98 2.90 1weuA17 TYR 38 HD2 -0.00 -0.03 -0.33 -0.04 7.15 6.75 1weuA17 TYR 38 HE2 -0.07 0.00 -0.10 -0.04 6.85 6.65 1weuA17 CYS 39 H -0.03 0.02 0.11 -0.55 8.50 8.05 1weuA17 CYS 39 HA 0.03 0.26 0.53 -0.75 4.58 4.65 1weuA17 CYS 39 HB2 -0.12 -0.07 -0.00 -0.04 2.97 2.73 1weuA17 CYS 39 HB3 -0.86 0.13 0.08 -0.04 2.97 2.27 1weuA17 LEU 40 H 0.21 0.06 0.23 -0.55 8.37 8.33 1weuA17 LEU 40 HA -0.08 0.20 0.49 -0.75 4.35 4.21 1weuA17 LEU 40 HB2 0.03 0.00 0.08 -0.04 1.64 1.70 1weuA17 LEU 40 HB3 -0.01 0.08 0.11 -0.04 1.64 1.78 1weuA17 LEU 40 HG 0.20 -0.10 0.17 -0.04 1.64 1.87 1weuA17 LEU 40 HD13 -0.12 0.00 0.03 -0.04 0.93 0.81 1weuA17 LEU 40 HD23 -0.03 0.02 0.04 -0.04 0.89 0.87 1weuA17 CYS 41 H 0.03 -0.05 -0.20 -0.55 8.50 7.74 1weuA17 CYS 41 HA 0.06 0.20 0.46 -0.75 4.58 4.54 1weuA17 CYS 41 HB2 0.11 -0.00 0.04 -0.04 2.97 3.07 1weuA17 CYS 41 HB3 0.12 0.09 0.08 -0.04 2.97 3.22 1weuA17 HIS 42 H -0.22 0.26 -1.13 -0.55 8.41 6.78 1weuA17 HIS 42 HA 0.05 0.07 0.09 -0.75 4.63 4.09 1weuA17 HIS 42 HB2 0.05 0.09 -0.17 -0.04 3.26 3.19 1weuA17 HIS 42 HB3 0.03 -0.03 0.09 -0.04 3.20 3.25 1weuA17 HIS 42 HD2 0.04 -0.03 -0.10 -0.04 6.97 6.84 1weuA17 HIS 42 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.68 1weuA17 GLN 43 H 0.15 -0.07 -0.26 -0.55 8.47 7.75 1weuA17 GLN 43 HA 0.15 0.27 0.86 -0.75 4.36 4.89 1weuA17 GLN 43 HB2 0.38 -0.16 -0.10 -0.04 2.15 2.23 1weuA17 GLN 43 HB3 0.26 0.01 0.03 -0.04 2.02 2.28 1weuA17 GLN 43 HG2 0.16 0.17 -0.31 -0.04 2.40 2.38 1weuA17 GLN 43 HG3 0.15 -0.06 -0.06 -0.04 2.39 2.38 1weuA17 GLN 43 HE21 0.07 0.01 0.06 -0.04 6.97 7.07 1weuA17 GLN 43 HE22 0.09 -0.08 0.06 -0.04 7.69 7.71 1weuA17 VAL 44 H 0.15 0.10 0.08 -0.55 8.24 8.02 1weuA17 VAL 44 HA 0.11 0.41 0.39 -0.75 4.13 4.29 1weuA17 VAL 44 HB 0.08 0.04 0.05 -0.04 2.12 2.25 1weuA17 VAL 44 HG13 0.15 -0.02 -0.01 -0.04 0.97 1.05 1weuA17 VAL 44 HG23 0.07 -0.03 -0.17 -0.04 0.95 0.78 1weuA17 SER 45 H 0.00 0.24 0.11 -0.55 8.46 8.27 1weuA17 SER 45 HA -0.12 0.04 0.66 -0.75 4.49 4.32 1weuA17 SER 45 HB2 -0.47 0.07 -0.04 -0.04 3.95 3.47 1weuA17 SER 45 HB3 -0.31 -0.07 0.02 -0.04 3.93 3.54 1weuA17 TYR 46 H -0.88 0.18 0.12 -0.55 8.29 7.17 1weuA17 TYR 46 HA -0.11 0.21 0.75 -0.75 4.56 4.65 1weuA17 TYR 46 HB2 -0.14 -0.10 0.04 -0.04 3.06 2.82 1weuA17 TYR 46 HB3 -0.12 0.06 -0.01 -0.04 2.98 2.87 1weuA17 TYR 46 HD2 -0.20 -0.07 -0.12 -0.04 7.15 6.72 1weuA17 TYR 46 HE2 -0.39 -0.07 0.02 -0.04 6.85 6.37 1weuA17 GLY 47 H 0.03 0.14 0.10 -0.55 8.43 8.15 1weuA17 GLY 47 HA2 -0.04 0.09 0.30 -0.51 4.01 3.85 1weuA17 GLY 47 HA3 -0.01 0.00 0.32 -0.51 4.01 3.81 1weuA17 GLU 48 H -0.02 -0.06 -0.43 -0.55 8.60 7.55 1weuA17 GLU 48 HA -0.62 0.02 0.40 -0.75 4.29 3.33 1weuA17 GLU 48 HB2 -0.27 -0.04 0.18 -0.04 2.09 1.92 1weuA17 GLU 48 HB3 -1.18 -0.12 0.09 -0.04 1.99 0.74 1weuA17 GLU 48 HG2 -0.16 0.07 0.03 -0.04 2.34 2.24 1weuA17 GLU 48 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 1weuA17 MET 49 H 0.05 0.25 0.38 -0.55 8.47 8.60 1weuA17 MET 49 HA 0.14 0.22 0.68 -0.75 4.52 4.81 1weuA17 MET 49 HB2 0.15 0.13 -0.09 -0.04 2.15 2.30 1weuA17 MET 49 HB3 0.52 -0.17 0.04 -0.04 2.03 2.38 1weuA17 MET 49 HG2 -0.04 0.17 0.29 -0.04 2.63 3.02 1weuA17 MET 49 HG3 -0.17 0.36 -0.48 -0.04 2.56 2.24 1weuA17 MET 49 HE3 -0.10 -0.10 -0.14 -0.04 2.10 1.72 1weuA17 ILE 50 H 0.12 0.01 0.15 -0.55 8.25 7.98 1weuA17 ILE 50 HA -0.03 0.22 0.95 -0.75 4.18 4.56 1weuA17 ILE 50 HB -0.42 -0.08 0.05 -0.04 1.89 1.39 1weuA17 ILE 50 HG12 -0.28 0.06 -0.52 -0.04 1.49 0.71 1weuA17 ILE 50 HG13 -1.55 0.00 -0.25 -0.04 1.21 -0.63 1weuA17 ILE 50 HG23 -0.53 0.02 -0.15 -0.04 0.93 0.23 1weuA17 ILE 50 HD13 -0.56 -0.01 -0.14 -0.04 0.88 0.13 1weuA17 GLY 51 H -0.10 -0.24 0.06 -0.55 8.43 7.61 1weuA17 GLY 51 HA2 -0.92 0.10 0.14 -0.51 4.01 2.82 1weuA17 GLY 51 HA3 -1.05 0.19 0.31 -0.51 4.01 2.95 1weuA17 CYS 52 H -0.17 -0.15 -0.18 -0.55 8.50 7.45 1weuA17 CYS 52 HA 0.25 0.07 0.34 -0.75 4.58 4.48 1weuA17 CYS 52 HB2 -0.16 0.24 0.09 -0.04 2.97 3.10 1weuA17 CYS 52 HB3 0.20 -0.15 0.17 -0.04 2.97 3.14 1weuA17 ASP 53 H -0.19 0.33 0.18 -0.55 8.40 8.17 1weuA17 ASP 53 HA -0.10 0.23 0.46 -0.75 4.63 4.46 1weuA17 ASP 53 HB2 0.12 0.08 0.01 -0.04 2.71 2.88 1weuA17 ASP 53 HB3 0.04 -0.14 -0.16 -0.04 2.70 2.40 1weuA17 ASN 54 H -0.72 -0.14 -0.36 -0.55 8.53 6.76 1weuA17 ASN 54 HA -0.15 0.20 0.59 -0.75 4.76 4.65 1weuA17 ASN 54 HB2 -0.71 0.04 0.05 -0.04 2.88 2.23 1weuA17 ASN 54 HB3 -0.38 -0.10 0.12 -0.04 2.79 2.39 1weuA17 ASN 54 HD21 0.02 0.10 -0.05 -0.04 7.03 7.06 1weuA17 ASN 54 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.65 1weuA17 PRO 55 HA -0.07 0.18 0.34 -0.51 4.44 4.39 1weuA17 PRO 55 HB2 -0.02 0.07 0.09 -0.04 2.28 2.38 1weuA17 PRO 55 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 1weuA17 PRO 55 HG2 0.01 -0.03 0.05 -0.04 2.03 2.01 1weuA17 PRO 55 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1weuA17 PRO 55 HD2 0.02 -0.03 0.26 -0.04 3.68 3.88 1weuA17 PRO 55 HD3 -0.01 0.41 0.32 -0.04 3.65 4.32 1weuA17 ASP 56 H -0.03 -0.02 -0.30 -0.55 8.40 7.51 1weuA17 ASP 56 HA -0.00 0.17 0.50 -0.75 4.63 4.54 1weuA17 ASP 56 HB2 0.01 -0.01 0.03 -0.04 2.71 2.71 1weuA17 ASP 56 HB3 0.01 -0.06 -0.05 -0.04 2.70 2.56 1weuA17 CYS 57 H -0.06 -0.05 -0.28 -0.55 8.50 7.56 1weuA17 CYS 57 HA -0.00 -0.07 0.30 -0.75 4.58 4.05 1weuA17 CYS 57 HB2 -0.09 0.20 -0.01 -0.04 2.97 3.02 1weuA17 CYS 57 HB3 -0.10 -0.06 0.10 -0.04 2.97 2.86 1weuA17 SER 58 H 0.02 0.01 0.17 -0.55 8.46 8.11 1weuA17 SER 58 HA 0.03 0.22 0.46 -0.75 4.49 4.45 1weuA17 SER 58 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 1weuA17 SER 58 HB3 0.02 0.04 0.14 -0.04 3.93 4.09 1weuA17 ILE 59 H 0.05 -0.06 0.00 -0.55 8.25 7.69 1weuA17 ILE 59 HA 0.06 0.19 0.47 -0.75 4.18 4.14 1weuA17 ILE 59 HB 0.13 -0.24 0.15 -0.04 1.89 1.89 1weuA17 ILE 59 HG12 0.05 0.15 0.05 -0.04 1.49 1.69 1weuA17 ILE 59 HG13 0.08 -0.10 0.08 -0.04 1.21 1.24 1weuA17 ILE 59 HG23 -0.44 0.00 -0.00 -0.04 0.93 0.45 1weuA17 ILE 59 HD13 0.23 -0.01 0.03 -0.04 0.88 1.09 1weuA17 GLU 60 H -0.03 -0.06 -0.09 -0.55 8.60 7.87 1weuA17 GLU 60 HA -0.19 -0.22 0.32 -0.75 4.29 3.44 1weuA17 GLU 60 HB2 -0.47 0.09 0.07 -0.04 2.09 1.74 1weuA17 GLU 60 HB3 -0.19 0.10 -0.19 -0.04 1.99 1.67 1weuA17 GLU 60 HG2 -0.05 0.18 -0.68 -0.04 2.34 1.75 1weuA17 GLU 60 HG3 -0.54 0.09 -0.01 -0.04 2.34 1.84 1weuA17 TRP 61 H -1.15 0.04 -0.41 -0.55 7.97 5.90 1weuA17 TRP 61 HA -0.34 -0.09 0.58 -0.75 4.62 4.02 1weuA17 TRP 61 HB2 -0.17 0.10 -0.14 -0.04 3.23 2.97 1weuA17 TRP 61 HB3 -0.29 -0.08 -0.07 -0.04 3.23 2.75 1weuA17 TRP 61 HD1 0.07 0.20 -0.04 -0.04 7.22 7.41 1weuA17 TRP 61 HE1 -0.07 -0.03 -0.01 -0.04 10.20 10.05 1weuA17 TRP 61 HE3 -0.19 -0.20 0.10 -0.04 7.59 7.26 1weuA17 TRP 61 HZ2 -0.09 -0.01 -0.01 -0.04 7.44 7.29 1weuA17 TRP 61 HZ3 -0.10 -0.01 -0.16 -0.04 7.13 6.83 1weuA17 TRP 61 HH2 -0.08 0.00 -0.06 -0.04 7.19 7.01 1weuA17 PHE 62 H 0.06 0.13 0.23 -0.55 8.34 8.19 1weuA17 PHE 62 HA -0.22 0.06 0.63 -0.75 4.62 4.33 1weuA17 PHE 62 HB2 0.00 0.06 -0.04 -0.04 3.15 3.13 1weuA17 PHE 62 HB3 -0.01 -0.09 0.20 -0.04 3.06 3.13 1weuA17 PHE 62 HD2 0.10 -0.14 0.00 -0.04 7.28 7.21 1weuA17 PHE 62 HE2 0.09 0.03 0.00 -0.04 7.38 7.46 1weuA17 PHE 62 HZ 0.05 -0.03 0.02 -0.04 7.32 7.32 1weuA17 HIS 63 H 0.03 0.05 0.17 -0.55 8.41 8.12 1weuA17 HIS 63 HA -0.19 0.50 0.84 -0.75 4.63 5.02 1weuA17 HIS 63 HB2 0.08 -0.07 0.01 -0.04 3.26 3.24 1weuA17 HIS 63 HB3 -0.02 -0.08 0.16 -0.04 3.20 3.22 1weuA17 HIS 63 HD2 -0.74 0.47 -0.00 -0.04 6.97 6.66 1weuA17 HIS 63 HE1 0.08 -0.01 -0.11 -0.04 7.75 7.68 1weuA17 PHE 64 H -0.03 0.23 0.12 -0.55 8.34 8.11 1weuA17 PHE 64 HA -0.01 0.19 0.77 -0.75 4.62 4.81 1weuA17 PHE 64 HB2 0.04 0.02 0.02 -0.04 3.15 3.20 1weuA17 PHE 64 HB3 -0.00 0.04 0.01 -0.04 3.06 3.06 1weuA17 PHE 64 HD2 -0.04 -0.02 -0.47 -0.04 7.28 6.71 1weuA17 PHE 64 HE2 -0.06 -0.08 -0.29 -0.04 7.38 6.91 1weuA17 PHE 64 HZ -0.03 0.19 -0.06 -0.04 7.32 7.39 1weuA17 ALA 65 H 0.19 0.12 0.08 -0.55 8.40 8.24 1weuA17 ALA 65 HA 0.13 0.17 0.47 -0.75 4.34 4.35 1weuA17 ALA 65 HB3 0.09 0.04 0.11 -0.04 1.41 1.61 1weuA17 CYS 66 H 0.20 -0.12 -1.09 -0.55 8.50 6.94 1weuA17 CYS 66 HA 0.12 0.31 0.83 -0.75 4.58 5.08 1weuA17 CYS 66 HB2 0.12 0.03 0.01 -0.04 2.97 3.09 1weuA17 CYS 66 HB3 0.20 -0.15 -0.08 -0.04 2.97 2.91 1weuA17 VAL 67 H 0.16 -0.10 -0.13 -0.55 8.24 7.62 1weuA17 VAL 67 HA 0.11 0.24 0.84 -0.75 4.13 4.56 1weuA17 VAL 67 HB 0.29 0.05 0.00 -0.04 2.12 2.42 1weuA17 VAL 67 HG13 0.12 -0.02 -0.25 -0.04 0.97 0.78 1weuA17 VAL 67 HG23 0.19 -0.03 -0.04 -0.04 0.95 1.03 1weuA17 GLY 68 H 0.15 0.17 0.25 -0.55 8.43 8.45 1weuA17 GLY 68 HA2 0.09 0.00 0.35 -0.51 4.01 3.95 1weuA17 GLY 68 HA3 0.09 0.25 0.97 -0.51 4.01 4.81 1weuA17 LEU 69 H 0.09 0.18 0.10 -0.55 8.37 8.20 1weuA17 LEU 69 HA -0.11 0.21 0.89 -0.75 4.35 4.59 1weuA17 LEU 69 HB2 -0.39 -0.18 0.13 -0.04 1.64 1.16 1weuA17 LEU 69 HB3 -0.81 0.39 0.19 -0.04 1.64 1.37 1weuA17 LEU 69 HG -0.06 0.12 -0.41 -0.04 1.64 1.25 1weuA17 LEU 69 HD13 -1.03 -0.03 -0.14 -0.04 0.93 -0.31 1weuA17 LEU 69 HD23 -0.54 0.03 0.02 -0.04 0.89 0.36 1weuA17 THR 70 H -0.03 0.22 -0.04 -0.55 8.28 7.88 1weuA17 THR 70 HA 0.04 0.01 0.30 -0.75 4.39 3.99 1weuA17 THR 70 HB 0.01 0.01 0.09 -0.04 4.32 4.39 1weuA17 THR 70 HG23 -0.04 -0.04 -0.05 -0.04 1.22 1.06 1weuA17 THR 71 H -0.23 -0.02 -0.74 -0.55 8.28 6.75 1weuA17 THR 71 HA -0.07 0.16 0.70 -0.75 4.39 4.43 1weuA17 THR 71 HB -0.04 0.04 -0.21 -0.04 4.32 4.08 1weuA17 THR 71 HG23 -0.09 -0.01 -0.29 -0.04 1.22 0.79 1weuA17 LYS 72 H -0.10 0.17 0.08 -0.55 8.42 8.02 1weuA17 LYS 72 HA -0.51 0.12 0.77 -0.75 4.32 3.95 1weuA17 LYS 72 HB2 0.23 0.03 0.09 -0.04 1.87 2.18 1weuA17 LYS 72 HB3 0.04 -0.02 0.21 -0.04 1.79 1.97 1weuA17 LYS 72 HG2 -0.01 -0.03 -0.18 -0.04 1.46 1.19 1weuA17 LYS 72 HG3 -0.01 -0.05 0.16 -0.04 1.46 1.52 1weuA17 LYS 72 HD2 0.16 0.02 0.14 -0.04 1.69 1.97 1weuA17 LYS 72 HD3 0.07 -0.06 0.04 -0.04 1.68 1.70 1weuA17 LYS 72 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 1weuA17 LYS 72 HE3 0.11 0.08 0.04 -0.04 2.99 3.19 1weuA17 PRO 73 HA -0.05 0.11 0.36 -0.51 4.44 4.36 1weuA17 PRO 73 HB2 -0.02 0.06 0.05 -0.04 2.28 2.33 1weuA17 PRO 73 HB3 0.07 -0.12 -0.02 -0.04 2.02 1.90 1weuA17 PRO 73 HG2 -0.20 -0.02 0.08 -0.04 2.03 1.84 1weuA17 PRO 73 HG3 -0.32 0.05 0.04 -0.04 2.03 1.77 1weuA17 PRO 73 HD2 -0.48 0.05 0.28 -0.04 3.68 3.48 1weuA17 PRO 73 HD3 -0.45 0.38 0.18 -0.04 3.65 3.72 1weuA17 ARG 74 H -0.10 0.07 -0.09 -0.55 8.46 7.79 1weuA17 ARG 74 HA -0.03 0.25 0.34 -0.75 4.34 4.15 1weuA17 ARG 74 HB2 -0.00 0.03 0.18 -0.04 1.90 2.07 1weuA17 ARG 74 HB3 -0.00 -0.01 0.01 -0.04 1.80 1.75 1weuA17 ARG 74 HG2 -0.01 0.02 -0.84 -0.04 1.67 0.80 1weuA17 ARG 74 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 1weuA17 ARG 74 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1weuA17 ARG 74 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 1weuA17 GLY 75 H 0.08 -0.18 -0.50 -0.55 8.43 7.29 1weuA17 GLY 75 HA2 0.05 0.29 0.92 -0.51 4.01 4.76 1weuA17 GLY 75 HA3 0.07 -0.05 0.33 -0.51 4.01 3.85 1weuA17 LYS 76 H 0.12 0.16 0.08 -0.55 8.42 8.22 1weuA17 LYS 76 HA 0.23 0.27 0.75 -0.75 4.32 4.81 1weuA17 LYS 76 HB2 0.07 0.06 0.04 -0.04 1.87 2.00 1weuA17 LYS 76 HB3 0.07 -0.01 0.08 -0.04 1.79 1.89 1weuA17 LYS 76 HG2 -0.05 0.03 0.05 -0.04 1.46 1.45 1weuA17 LYS 76 HG3 -0.02 -0.05 0.13 -0.04 1.46 1.48 1weuA17 LYS 76 HD2 -0.48 -0.04 0.04 -0.04 1.69 1.17 1weuA17 LYS 76 HD3 0.43 0.01 0.06 -0.04 1.68 2.14 1weuA17 LYS 76 HE2 0.23 0.02 -0.03 -0.04 2.99 3.17 1weuA17 LYS 76 HE3 0.11 0.04 0.01 -0.04 2.99 3.10 1weuA17 TRP 77 H 0.31 0.02 -0.45 -0.55 7.97 7.30 1weuA17 TRP 77 HA 0.09 0.08 0.42 -0.75 4.62 4.46 1weuA17 TRP 77 HB2 0.00 -0.02 0.02 -0.04 3.23 3.19 1weuA17 TRP 77 HB3 -0.00 0.03 -0.01 -0.04 3.23 3.20 1weuA17 TRP 77 HD1 -0.02 0.02 -0.04 -0.04 7.22 7.15 1weuA17 TRP 77 HE1 -0.02 0.09 -0.10 -0.04 10.20 10.13 1weuA17 TRP 77 HE3 -0.00 -0.03 -0.40 -0.04 7.59 7.12 1weuA17 TRP 77 HZ2 -0.03 0.05 -0.12 -0.04 7.44 7.30 1weuA17 TRP 77 HZ3 0.16 -0.14 -0.16 -0.04 7.13 6.95 1weuA17 TRP 77 HH2 -0.19 -0.03 -0.08 -0.04 7.19 6.84 1weuA17 PHE 78 H -0.24 0.25 0.24 -0.55 8.34 8.03 1weuA17 PHE 78 HA -0.14 -0.03 0.94 -0.75 4.62 4.63 1weuA17 PHE 78 HB2 -0.25 0.09 0.18 -0.04 3.15 3.13 1weuA17 PHE 78 HB3 -0.23 -0.05 0.05 -0.04 3.06 2.79 1weuA17 PHE 78 HD2 -0.07 0.06 -0.29 -0.04 7.28 6.94 1weuA17 PHE 78 HE2 -0.02 0.05 -0.10 -0.04 7.38 7.27 1weuA17 PHE 78 HZ -0.02 0.07 -0.13 -0.04 7.32 7.20 1weuA17 CYS 79 H -0.21 0.07 0.18 -0.55 8.50 7.99 1weuA17 CYS 79 HA -0.84 0.17 0.34 -0.75 4.58 3.49 1weuA17 CYS 79 HB2 0.27 0.00 0.15 -0.04 2.97 3.35 1weuA17 CYS 79 HB3 -0.41 0.12 0.13 -0.04 2.97 2.76 1weuA17 PRO 80 HA -0.18 0.15 0.45 -0.51 4.44 4.35 1weuA17 PRO 80 HB2 -0.12 0.09 0.16 -0.04 2.28 2.37 1weuA17 PRO 80 HB3 -0.09 0.08 0.13 -0.04 2.02 2.10 1weuA17 PRO 80 HG2 -0.16 0.04 0.01 -0.04 2.03 1.88 1weuA17 PRO 80 HG3 -0.08 0.10 0.09 -0.04 2.03 2.10 1weuA17 PRO 80 HD2 -0.33 0.01 0.21 -0.04 3.68 3.52 1weuA17 PRO 80 HD3 -0.24 0.19 0.18 -0.04 3.65 3.74 1weuA17 ARG 81 H -0.14 -0.13 -0.85 -0.55 8.46 6.78 1weuA17 ARG 81 HA -0.04 0.29 0.83 -0.75 4.34 4.66 1weuA17 ARG 81 HB2 -0.03 -0.12 0.01 -0.04 1.90 1.71 1weuA17 ARG 81 HB3 0.00 0.06 0.02 -0.04 1.80 1.84 1weuA17 ARG 81 HG2 -0.03 0.11 -0.03 -0.04 1.67 1.68 1weuA17 ARG 81 HG3 -0.09 -0.06 -0.12 -0.04 1.67 1.36 1weuA17 ARG 81 HD2 0.04 -0.06 0.00 -0.04 3.22 3.16 1weuA17 ARG 81 HD3 0.02 0.03 0.01 -0.04 3.22 3.25 1weuA17 CYS 82 H -0.05 0.11 -0.11 -0.55 8.50 7.90 1weuA17 CYS 82 HA 0.03 0.22 0.72 -0.75 4.58 4.79 1weuA17 CYS 82 HB2 0.17 0.08 -0.02 -0.04 2.97 3.15 1weuA17 CYS 82 HB3 0.03 -0.06 0.16 -0.04 2.97 3.06 1weuA17 SER 83 H 0.01 0.28 0.05 -0.55 8.46 8.26 1weuA17 SER 83 HA -0.04 0.04 0.30 -0.75 4.49 4.04 1weuA17 SER 83 HB2 -0.10 0.09 0.10 -0.04 3.95 3.99 1weuA17 SER 83 HB3 -0.09 -0.06 0.04 -0.04 3.93 3.77 1weuA17 GLN 84 H -0.04 0.01 -0.62 -0.55 8.47 7.28 1weuA17 GLN 84 HA -0.03 0.02 0.14 -0.75 4.36 3.74 1weuA17 GLN 84 HB2 -0.01 0.20 -0.26 -0.04 2.15 2.03 1weuA17 GLN 84 HB3 -0.02 0.10 0.24 -0.04 2.02 2.30 1weuA17 GLN 84 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 1weuA17 GLN 84 HG3 -0.02 -0.05 0.14 -0.04 2.39 2.43 1weuA17 GLN 84 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 1weuA17 GLN 84 HE22 -0.00 0.08 -0.01 -0.04 7.69 7.72 1weuA17 GLU 85 H -0.06 -0.00 -0.26 -0.55 8.60 7.74 1weuA17 GLU 85 HA -0.04 0.22 0.91 -0.75 4.29 4.62 1weuA17 GLU 85 HB2 -0.07 -0.08 -0.07 -0.04 2.09 1.82 1weuA17 GLU 85 HB3 -0.05 -0.00 -0.10 -0.04 1.99 1.79 1weuA17 GLU 85 HG2 -0.05 0.01 -0.01 -0.04 2.34 2.25 1weuA17 GLU 85 HG3 -0.06 0.17 -0.30 -0.04 2.34 2.11 1weuA17 SER 86 H -0.03 0.26 0.15 -0.55 8.46 8.30 1weuA17 SER 86 HA -0.03 0.10 0.75 -0.75 4.49 4.56 1weuA17 SER 86 HB2 -0.02 0.02 0.03 -0.04 3.95 3.94 1weuA17 SER 86 HB3 -0.03 0.05 -0.20 -0.04 3.93 3.71 1weuA17 GLY 87 H -0.02 0.11 0.03 -0.55 8.43 8.00 1weuA17 GLY 87 HA2 -0.02 0.21 0.85 -0.51 4.01 4.54 1weuA17 GLY 87 HA3 -0.02 0.05 0.34 -0.51 4.01 3.87 1weuA17 PRO 88 HA -0.01 0.06 0.44 -0.51 4.44 4.42 1weuA17 PRO 88 HB2 -0.01 0.03 0.14 -0.04 2.28 2.40 1weuA17 PRO 88 HB3 -0.01 0.03 0.19 -0.04 2.02 2.20 1weuA17 PRO 88 HG2 -0.01 0.05 0.16 -0.04 2.03 2.19 1weuA17 PRO 88 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 1weuA17 PRO 88 HD2 -0.01 0.09 0.17 -0.04 3.68 3.88 1weuA17 PRO 88 HD3 -0.01 0.14 0.18 -0.04 3.65 3.91 1weuA17 SER 89 H -0.01 0.35 0.21 -0.55 8.46 8.46 1weuA17 SER 89 HA -0.00 0.24 0.84 -0.75 4.49 4.82 1weuA17 SER 89 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 1weuA17 SER 89 HB3 -0.01 -0.04 -0.13 -0.04 3.93 3.72 1weuA17 SER 90 H -0.00 0.13 -0.25 -0.55 8.46 7.79 1weuA17 SER 90 HA -0.00 0.01 0.49 -0.75 4.49 4.24 1weuA17 SER 90 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 1weuA17 SER 90 HB3 -0.00 0.05 0.07 -0.04 3.93 4.01 1weuA17 GLY 91 H -0.00 0.11 0.13 -0.55 8.43 8.12 1weuA17 GLY 91 HA2 0.00 0.18 0.36 -0.51 4.01 4.04 1weuA17 GLY 91 HA3 0.00 0.04 0.20 -0.51 4.01 3.75