============================================================================= 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 -9.238 57.510 25.757 -99.200 -91.000 PHE 18 1.000 7.319 50.286 6.698 -99.200 -91.000 HIS 22 0.900 17.245 47.310 -0.891 -99.200 -91.000 TYR 38 0.840 1.204 12.482 -10.892 -99.200 -91.000 HIS 42 0.900 1.026 10.424 -1.815 -99.200 -91.000 TYR 46 0.840 12.461 10.956 -8.275 -99.200 -91.000 TRP 61 1.040 2.794 9.923 -14.823 -99.200 -91.000 TRP6 61 1.020 4.684 10.334 -16.174 -99.200 -91.000 PHE 62 1.000 3.938 3.402 -11.117 -99.200 -91.000 HIS 63 0.900 9.601 8.479 -7.875 -99.200 -91.000 PHE 64 1.000 13.968 5.249 -14.703 -99.200 -91.000 TRP 77 1.040 8.747 -0.909 -16.134 -99.200 -91.000 TRP6 77 1.020 7.430 0.306 -14.599 -99.200 -91.000 PHE 78 1.000 1.090 -2.816 -19.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weuA11 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 1weuA11 GLY 1 HA3 0.00 -0.05 0.21 -0.51 4.01 3.66 1weuA11 SER 2 H 0.00 0.21 0.17 -0.55 8.46 8.29 1weuA11 SER 2 HA 0.00 0.11 0.50 -0.75 4.49 4.35 1weuA11 SER 2 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 1weuA11 SER 2 HB3 0.00 0.17 -0.11 -0.04 3.93 3.95 1weuA11 SER 3 H 0.00 0.27 0.22 -0.55 8.46 8.40 1weuA11 SER 3 HA 0.00 0.11 0.63 -0.75 4.49 4.48 1weuA11 SER 3 HB2 0.00 -0.01 0.18 -0.04 3.95 4.07 1weuA11 SER 3 HB3 0.00 0.07 -0.18 -0.04 3.93 3.78 1weuA11 GLY 4 H 0.00 0.16 0.16 -0.55 8.43 8.21 1weuA11 GLY 4 HA2 0.00 0.21 0.82 -0.51 4.01 4.53 1weuA11 GLY 4 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 1weuA11 SER 5 H 0.00 0.27 0.22 -0.55 8.46 8.41 1weuA11 SER 5 HA 0.00 0.09 0.57 -0.75 4.49 4.39 1weuA11 SER 5 HB2 0.00 0.04 -0.34 -0.04 3.95 3.61 1weuA11 SER 5 HB3 0.00 0.00 -0.07 -0.04 3.93 3.82 1weuA11 SER 6 H 0.00 0.21 0.21 -0.55 8.46 8.34 1weuA11 SER 6 HA 0.00 0.17 0.85 -0.75 4.49 4.76 1weuA11 SER 6 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 1weuA11 SER 6 HB3 0.00 0.01 0.17 -0.04 3.93 4.07 1weuA11 GLY 7 H 0.00 0.12 0.13 -0.55 8.43 8.15 1weuA11 GLY 7 HA2 0.00 0.22 0.87 -0.51 4.01 4.60 1weuA11 GLY 7 HA3 0.01 0.00 0.35 -0.51 4.01 3.86 1weuA11 SER 8 H 0.01 0.24 0.18 -0.55 8.46 8.33 1weuA11 SER 8 HA 0.01 0.11 0.66 -0.75 4.49 4.51 1weuA11 SER 8 HB2 0.01 0.02 -0.21 -0.04 3.95 3.73 1weuA11 SER 8 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 1weuA11 PRO 9 HA 0.02 0.07 0.44 -0.51 4.44 4.46 1weuA11 PRO 9 HB2 0.03 0.02 0.13 -0.04 2.28 2.42 1weuA11 PRO 9 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 1weuA11 PRO 9 HG2 0.03 0.04 -0.02 -0.04 2.03 2.04 1weuA11 PRO 9 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1weuA11 PRO 9 HD2 0.01 0.11 0.22 -0.04 3.68 3.99 1weuA11 PRO 9 HD3 0.01 0.12 0.15 -0.04 3.65 3.89 1weuA11 GLU 10 H 0.04 0.22 0.23 -0.55 8.60 8.54 1weuA11 GLU 10 HA 0.06 0.11 0.62 -0.75 4.29 4.33 1weuA11 GLU 10 HB2 0.02 0.05 -0.26 -0.04 2.09 1.86 1weuA11 GLU 10 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.92 1weuA11 GLU 10 HG2 0.05 -0.13 0.21 -0.04 2.34 2.43 1weuA11 GLU 10 HG3 0.03 0.05 0.10 -0.04 2.34 2.47 1weuA11 TYR 11 H 0.13 0.18 0.18 -0.55 8.29 8.23 1weuA11 TYR 11 HA 0.00 0.20 0.93 -0.75 4.56 4.93 1weuA11 TYR 11 HB2 0.00 -0.03 -0.07 -0.04 3.06 2.92 1weuA11 TYR 11 HB3 0.00 0.04 0.01 -0.04 2.98 2.99 1weuA11 TYR 11 HD2 0.00 0.07 0.07 -0.04 7.15 7.25 1weuA11 TYR 11 HE2 0.00 0.02 0.08 -0.04 6.85 6.91 1weuA11 GLY 12 H -0.65 0.22 0.20 -0.55 8.43 7.65 1weuA11 GLY 12 HA2 0.03 0.15 0.59 -0.51 4.01 4.28 1weuA11 GLY 12 HA3 -0.09 0.02 0.31 -0.51 4.01 3.74 1weuA11 MET 13 H -0.01 0.21 0.12 -0.55 8.47 8.24 1weuA11 MET 13 HA 0.02 0.10 0.59 -0.75 4.52 4.47 1weuA11 MET 13 HB2 0.09 0.03 -0.28 -0.04 2.15 1.95 1weuA11 MET 13 HB3 0.04 -0.02 0.00 -0.04 2.03 2.01 1weuA11 MET 13 HG2 0.05 -0.05 0.01 -0.04 2.63 2.59 1weuA11 MET 13 HG3 0.04 0.15 0.05 -0.04 2.56 2.76 1weuA11 MET 13 HE3 0.05 -0.01 0.04 -0.04 2.10 2.13 1weuA11 PRO 14 HA -0.00 0.04 0.48 -0.51 4.44 4.45 1weuA11 PRO 14 HB2 -0.01 0.01 0.12 -0.04 2.28 2.36 1weuA11 PRO 14 HB3 0.00 0.09 0.02 -0.04 2.02 2.09 1weuA11 PRO 14 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 1weuA11 PRO 14 HG3 0.00 0.04 0.07 -0.04 2.03 2.09 1weuA11 PRO 14 HD2 0.02 0.12 0.24 -0.04 3.68 4.02 1weuA11 PRO 14 HD3 -0.01 0.11 0.13 -0.04 3.65 3.84 1weuA11 SER 15 H 0.01 0.16 0.23 -0.55 8.46 8.31 1weuA11 SER 15 HA 0.01 0.21 0.84 -0.75 4.49 4.79 1weuA11 SER 15 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 1weuA11 SER 15 HB3 0.01 0.09 -0.10 -0.04 3.93 3.90 1weuA11 VAL 16 H 0.02 0.25 0.15 -0.55 8.24 8.12 1weuA11 VAL 16 HA 0.03 0.09 0.62 -0.75 4.13 4.11 1weuA11 VAL 16 HB 0.02 0.11 -0.18 -0.04 2.12 2.03 1weuA11 VAL 16 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.89 1weuA11 VAL 16 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.90 1weuA11 THR 17 H 0.06 0.29 0.19 -0.55 8.28 8.26 1weuA11 THR 17 HA 0.12 0.07 0.48 -0.75 4.39 4.32 1weuA11 THR 17 HB 0.03 0.17 -0.05 -0.04 4.32 4.43 1weuA11 THR 17 HG23 0.02 -0.01 -0.19 -0.04 1.22 0.99 1weuA11 PHE 18 H 0.15 0.25 0.20 -0.55 8.34 8.39 1weuA11 PHE 18 HA -0.00 0.17 0.80 -0.75 4.62 4.83 1weuA11 PHE 18 HB2 -0.00 0.02 0.06 -0.04 3.15 3.19 1weuA11 PHE 18 HB3 -0.00 -0.01 -0.19 -0.04 3.06 2.81 1weuA11 PHE 18 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.15 1weuA11 PHE 18 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1weuA11 PHE 18 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 1weuA11 GLY 19 H 0.01 0.22 0.08 -0.55 8.43 8.19 1weuA11 GLY 19 HA2 -0.49 0.10 0.68 -0.51 4.01 3.79 1weuA11 GLY 19 HA3 -0.19 0.04 0.30 -0.51 4.01 3.66 1weuA11 SER 20 H -0.17 0.26 0.16 -0.55 8.46 8.17 1weuA11 SER 20 HA -0.01 0.15 0.69 -0.75 4.49 4.56 1weuA11 SER 20 HB2 0.09 -0.02 -0.25 -0.04 3.95 3.73 1weuA11 SER 20 HB3 0.09 -0.01 -0.09 -0.04 3.93 3.87 1weuA11 VAL 21 H 0.00 0.22 0.14 -0.55 8.24 8.06 1weuA11 VAL 21 HA -0.07 0.16 0.94 -0.75 4.13 4.40 1weuA11 VAL 21 HB -0.03 -0.01 -0.07 -0.04 2.12 1.96 1weuA11 VAL 21 HG13 0.01 0.05 -0.05 -0.04 0.97 0.93 1weuA11 VAL 21 HG23 -0.03 0.00 0.06 -0.04 0.95 0.95 1weuA11 HIS 22 H -0.10 0.09 0.12 -0.55 8.41 7.97 1weuA11 HIS 22 HA 0.01 0.04 0.35 -0.75 4.63 4.28 1weuA11 HIS 22 HB2 0.00 -0.00 0.11 -0.04 3.26 3.33 1weuA11 HIS 22 HB3 0.01 -0.04 -0.04 -0.04 3.20 3.08 1weuA11 HIS 22 HD2 0.01 0.02 0.06 -0.04 6.97 7.02 1weuA11 HIS 22 HE1 0.01 0.01 0.03 -0.04 7.75 7.75 1weuA11 PRO 23 HA 0.04 0.18 0.48 -0.51 4.44 4.64 1weuA11 PRO 23 HB2 0.04 0.09 0.11 -0.04 2.28 2.48 1weuA11 PRO 23 HB3 0.02 -0.08 -0.01 -0.04 2.02 1.91 1weuA11 PRO 23 HG2 0.02 -0.11 0.14 -0.04 2.03 2.04 1weuA11 PRO 23 HG3 0.05 0.09 0.08 -0.04 2.03 2.21 1weuA11 PRO 23 HD2 0.15 0.05 0.23 -0.04 3.68 4.07 1weuA11 PRO 23 HD3 0.13 0.18 0.15 -0.04 3.65 4.06 1weuA11 SER 24 H 0.01 0.10 -0.01 -0.55 8.46 8.01 1weuA11 SER 24 HA -0.02 -0.02 0.29 -0.75 4.49 3.98 1weuA11 SER 24 HB2 0.02 0.20 -0.29 -0.04 3.95 3.83 1weuA11 SER 24 HB3 -0.00 -0.00 0.17 -0.04 3.93 4.06 1weuA11 ASP 25 H 0.00 -0.01 -0.49 -0.55 8.40 7.35 1weuA11 ASP 25 HA -0.00 0.22 0.77 -0.75 4.63 4.87 1weuA11 ASP 25 HB2 0.00 -0.05 0.19 -0.04 2.71 2.81 1weuA11 ASP 25 HB3 0.01 0.17 -0.04 -0.04 2.70 2.79 1weuA11 VAL 26 H -0.01 0.13 -0.20 -0.55 8.24 7.61 1weuA11 VAL 26 HA -0.01 0.14 0.52 -0.75 4.13 4.03 1weuA11 VAL 26 HB -0.01 0.05 0.10 -0.04 2.12 2.21 1weuA11 VAL 26 HG13 -0.01 0.00 -0.00 -0.04 0.97 0.91 1weuA11 VAL 26 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 1weuA11 LEU 27 H -0.00 0.52 0.10 -0.55 8.37 8.44 1weuA11 LEU 27 HA -0.01 0.09 0.67 -0.75 4.35 4.35 1weuA11 LEU 27 HB2 -0.00 -0.00 -0.05 -0.04 1.64 1.54 1weuA11 LEU 27 HB3 -0.00 0.05 0.08 -0.04 1.64 1.72 1weuA11 LEU 27 HG -0.01 0.00 -0.59 -0.04 1.64 1.01 1weuA11 LEU 27 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1weuA11 LEU 27 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.77 1weuA11 ASP 28 H -0.01 0.14 0.10 -0.55 8.40 8.08 1weuA11 ASP 28 HA -0.01 0.06 0.48 -0.75 4.63 4.40 1weuA11 ASP 28 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.75 1weuA11 ASP 28 HB3 -0.01 -0.04 0.19 -0.04 2.70 2.80 1weuA11 MET 29 H -0.01 0.23 0.28 -0.55 8.47 8.43 1weuA11 MET 29 HA -0.01 0.03 0.36 -0.75 4.52 4.15 1weuA11 MET 29 HB2 -0.01 -0.05 0.17 -0.04 2.15 2.22 1weuA11 MET 29 HB3 -0.01 0.11 0.01 -0.04 2.03 2.10 1weuA11 MET 29 HG2 -0.00 -0.04 0.05 -0.04 2.63 2.60 1weuA11 MET 29 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.55 1weuA11 MET 29 HE3 -0.00 -0.02 0.06 -0.04 2.10 2.10 1weuA11 PRO 30 HA -0.02 0.06 0.41 -0.51 4.44 4.39 1weuA11 PRO 30 HB2 -0.02 0.01 0.14 -0.04 2.28 2.36 1weuA11 PRO 30 HB3 -0.01 0.08 0.08 -0.04 2.02 2.12 1weuA11 PRO 30 HG2 -0.01 0.06 -0.03 -0.04 2.03 2.01 1weuA11 PRO 30 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1weuA11 PRO 30 HD2 -0.01 0.05 0.18 -0.04 3.68 3.87 1weuA11 PRO 30 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 1weuA11 VAL 31 H -0.02 0.05 0.14 -0.55 8.24 7.87 1weuA11 VAL 31 HA -0.01 0.06 0.48 -0.75 4.13 3.90 1weuA11 VAL 31 HB -0.02 -0.02 0.13 -0.04 2.12 2.17 1weuA11 VAL 31 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1weuA11 VAL 31 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 1weuA11 ASP 32 H -0.01 0.11 0.22 -0.55 8.40 8.18 1weuA11 ASP 32 HA -0.00 0.27 0.90 -0.75 4.63 5.04 1weuA11 ASP 32 HB2 -0.00 -0.15 0.07 -0.04 2.71 2.58 1weuA11 ASP 32 HB3 -0.00 0.06 0.12 -0.04 2.70 2.83 1weuA11 PRO 33 HA 0.01 0.07 0.36 -0.51 4.44 4.36 1weuA11 PRO 33 HB2 0.02 0.00 0.10 -0.04 2.28 2.36 1weuA11 PRO 33 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 1weuA11 PRO 33 HG2 0.01 0.05 -0.01 -0.04 2.03 2.03 1weuA11 PRO 33 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1weuA11 PRO 33 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1weuA11 PRO 33 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 1weuA11 ASN 34 H -0.00 -0.09 -0.85 -0.55 8.53 7.05 1weuA11 ASN 34 HA -0.01 0.06 0.35 -0.75 4.76 4.41 1weuA11 ASN 34 HB2 -0.01 0.01 0.00 -0.04 2.88 2.85 1weuA11 ASN 34 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 1weuA11 ASN 34 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 1weuA11 ASN 34 HD22 -0.01 0.01 -0.13 -0.04 7.74 7.57 1weuA11 GLU 35 H -0.01 0.07 -0.12 -0.55 8.60 7.99 1weuA11 GLU 35 HA -0.02 -0.01 0.31 -0.75 4.29 3.82 1weuA11 GLU 35 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.08 1weuA11 GLU 35 HB3 -0.02 0.09 0.04 -0.04 1.99 2.07 1weuA11 GLU 35 HG2 -0.01 -0.07 0.08 -0.04 2.34 2.30 1weuA11 GLU 35 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1weuA11 PRO 36 HA -0.11 0.13 0.44 -0.51 4.44 4.39 1weuA11 PRO 36 HB2 -0.08 0.03 0.11 -0.04 2.28 2.30 1weuA11 PRO 36 HB3 -0.12 0.05 -0.04 -0.04 2.02 1.88 1weuA11 PRO 36 HG2 0.04 -0.01 0.03 -0.04 2.03 2.04 1weuA11 PRO 36 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1weuA11 PRO 36 HD2 -0.02 0.03 0.21 -0.04 3.68 3.86 1weuA11 PRO 36 HD3 -0.02 0.13 0.17 -0.04 3.65 3.88 1weuA11 THR 37 H -0.28 0.20 0.13 -0.55 8.28 7.77 1weuA11 THR 37 HA -0.06 0.13 0.72 -0.75 4.39 4.42 1weuA11 THR 37 HB -0.26 -0.21 -0.64 -0.04 4.32 3.16 1weuA11 THR 37 HG23 -0.16 0.00 -0.54 -0.04 1.22 0.48 1weuA11 TYR 38 H 0.05 0.13 0.07 -0.55 8.29 8.00 1weuA11 TYR 38 HA -0.05 0.26 0.92 -0.75 4.56 4.93 1weuA11 TYR 38 HB2 -0.16 -0.14 0.06 -0.04 3.06 2.77 1weuA11 TYR 38 HB3 -0.04 0.05 -0.06 -0.04 2.98 2.89 1weuA11 TYR 38 HD2 -0.07 0.03 -0.14 -0.04 7.15 6.92 1weuA11 TYR 38 HE2 -0.09 0.02 -0.07 -0.04 6.85 6.67 1weuA11 CYS 39 H -0.03 0.04 0.04 -0.55 8.50 8.00 1weuA11 CYS 39 HA 0.00 0.22 0.43 -0.75 4.58 4.48 1weuA11 CYS 39 HB2 -0.30 -0.05 -0.03 -0.04 2.97 2.54 1weuA11 CYS 39 HB3 -1.01 0.07 0.02 -0.04 2.97 2.01 1weuA11 LEU 40 H 0.43 0.05 0.22 -0.55 8.37 8.52 1weuA11 LEU 40 HA 0.20 0.18 0.42 -0.75 4.35 4.40 1weuA11 LEU 40 HB2 0.15 -0.07 0.12 -0.04 1.64 1.80 1weuA11 LEU 40 HB3 0.13 0.09 0.05 -0.04 1.64 1.87 1weuA11 LEU 40 HG 0.49 -0.07 0.17 -0.04 1.64 2.19 1weuA11 LEU 40 HD13 -0.05 -0.00 0.03 -0.04 0.93 0.86 1weuA11 LEU 40 HD23 0.19 0.02 0.03 -0.04 0.89 1.08 1weuA11 CYS 41 H 0.14 -0.04 -0.17 -0.55 8.50 7.88 1weuA11 CYS 41 HA 0.12 0.10 0.28 -0.75 4.58 4.33 1weuA11 CYS 41 HB2 0.17 -0.03 0.05 -0.04 2.97 3.12 1weuA11 CYS 41 HB3 0.16 0.08 -0.01 -0.04 2.97 3.16 1weuA11 HIS 42 H 0.16 0.24 -0.98 -0.55 8.41 7.28 1weuA11 HIS 42 HA 0.03 0.11 0.05 -0.75 4.63 4.06 1weuA11 HIS 42 HB2 0.04 0.08 -0.33 -0.04 3.26 3.01 1weuA11 HIS 42 HB3 0.04 0.06 0.33 -0.04 3.20 3.58 1weuA11 HIS 42 HD2 -0.02 0.08 -0.07 -0.04 6.97 6.92 1weuA11 HIS 42 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.68 1weuA11 GLN 43 H 0.15 -0.09 -0.21 -0.55 8.47 7.77 1weuA11 GLN 43 HA 0.07 0.31 0.77 -0.75 4.36 4.75 1weuA11 GLN 43 HB2 0.38 -0.14 -0.12 -0.04 2.15 2.23 1weuA11 GLN 43 HB3 0.20 0.02 -0.01 -0.04 2.02 2.18 1weuA11 GLN 43 HG2 0.18 -0.04 -0.39 -0.04 2.40 2.11 1weuA11 GLN 43 HG3 0.16 -0.03 -0.11 -0.04 2.39 2.37 1weuA11 GLN 43 HE21 0.09 0.01 -0.07 -0.04 6.97 6.96 1weuA11 GLN 43 HE22 0.11 0.00 -0.15 -0.04 7.69 7.62 1weuA11 VAL 44 H 0.08 0.12 0.02 -0.55 8.24 7.91 1weuA11 VAL 44 HA 0.02 0.35 0.34 -0.75 4.13 4.09 1weuA11 VAL 44 HB 0.04 0.04 -0.13 -0.04 2.12 2.03 1weuA11 VAL 44 HG13 0.01 0.06 -0.10 -0.04 0.97 0.90 1weuA11 VAL 44 HG23 0.10 -0.04 -0.03 -0.04 0.95 0.94 1weuA11 SER 45 H 0.02 0.30 0.20 -0.55 8.46 8.43 1weuA11 SER 45 HA -0.05 -0.08 0.45 -0.75 4.49 4.06 1weuA11 SER 45 HB2 -0.29 0.06 0.04 -0.04 3.95 3.72 1weuA11 SER 45 HB3 -0.08 -0.10 0.12 -0.04 3.93 3.83 1weuA11 TYR 46 H -1.02 0.05 0.16 -0.55 8.29 6.93 1weuA11 TYR 46 HA -0.09 0.21 0.74 -0.75 4.56 4.67 1weuA11 TYR 46 HB2 -0.12 -0.19 0.13 -0.04 3.06 2.85 1weuA11 TYR 46 HB3 -0.11 0.07 0.02 -0.04 2.98 2.92 1weuA11 TYR 46 HD2 -0.18 0.08 -0.06 -0.04 7.15 6.95 1weuA11 TYR 46 HE2 -0.32 -0.12 -0.01 -0.04 6.85 6.37 1weuA11 GLY 47 H 0.09 0.09 0.09 -0.55 8.43 8.15 1weuA11 GLY 47 HA2 -0.03 0.10 0.30 -0.51 4.01 3.87 1weuA11 GLY 47 HA3 -0.02 -0.05 0.38 -0.51 4.01 3.81 1weuA11 GLU 48 H -0.05 0.02 0.01 -0.55 8.60 8.03 1weuA11 GLU 48 HA -0.54 0.00 0.35 -0.75 4.29 3.34 1weuA11 GLU 48 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 1weuA11 GLU 48 HB3 -0.90 -0.12 0.01 -0.04 1.99 0.93 1weuA11 GLU 48 HG2 -0.38 -0.05 0.04 -0.04 2.34 1.91 1weuA11 GLU 48 HG3 -0.49 0.08 0.07 -0.04 2.34 1.96 1weuA11 MET 49 H -0.10 0.15 0.19 -0.55 8.47 8.16 1weuA11 MET 49 HA 0.34 0.05 0.62 -0.75 4.52 4.77 1weuA11 MET 49 HB2 0.22 0.08 0.06 -0.04 2.15 2.47 1weuA11 MET 49 HB3 0.56 -0.14 0.06 -0.04 2.03 2.47 1weuA11 MET 49 HG2 0.14 0.03 0.35 -0.04 2.63 3.10 1weuA11 MET 49 HG3 -0.02 0.53 -0.33 -0.04 2.56 2.70 1weuA11 MET 49 HE3 0.00 -0.04 0.06 -0.04 2.10 2.08 1weuA11 ILE 50 H 0.11 0.04 0.12 -0.55 8.25 7.96 1weuA11 ILE 50 HA -0.00 0.21 0.97 -0.75 4.18 4.60 1weuA11 ILE 50 HB -0.42 -0.06 0.12 -0.04 1.89 1.48 1weuA11 ILE 50 HG12 -0.35 0.38 -0.46 -0.04 1.49 1.02 1weuA11 ILE 50 HG13 -2.36 -0.00 -0.12 -0.04 1.21 -1.32 1weuA11 ILE 50 HG23 -0.75 -0.00 -0.18 -0.04 0.93 -0.03 1weuA11 ILE 50 HD13 -0.80 -0.08 -0.10 -0.04 0.88 -0.14 1weuA11 GLY 51 H -0.03 -0.21 0.09 -0.55 8.43 7.73 1weuA11 GLY 51 HA2 -0.39 -0.07 0.11 -0.51 4.01 3.15 1weuA11 GLY 51 HA3 -0.72 0.24 0.25 -0.51 4.01 3.28 1weuA11 CYS 52 H -0.27 0.17 -0.10 -0.55 8.50 7.75 1weuA11 CYS 52 HA 0.10 0.30 0.82 -0.75 4.58 5.05 1weuA11 CYS 52 HB2 -0.11 0.17 0.17 -0.04 2.97 3.16 1weuA11 CYS 52 HB3 0.28 -0.11 0.07 -0.04 2.97 3.18 1weuA11 ASP 53 H -0.25 0.30 0.07 -0.55 8.40 7.98 1weuA11 ASP 53 HA -0.13 0.13 0.28 -0.75 4.63 4.15 1weuA11 ASP 53 HB2 0.03 -0.06 0.01 -0.04 2.71 2.66 1weuA11 ASP 53 HB3 -0.21 -0.04 -0.07 -0.04 2.70 2.35 1weuA11 ASN 54 H -0.81 -0.10 -0.36 -0.55 8.53 6.71 1weuA11 ASN 54 HA -0.12 0.14 0.44 -0.75 4.76 4.46 1weuA11 ASN 54 HB2 -0.59 -0.00 0.08 -0.04 2.88 2.33 1weuA11 ASN 54 HB3 -0.25 -0.08 0.10 -0.04 2.79 2.51 1weuA11 ASN 54 HD21 0.02 0.11 -0.04 -0.04 7.03 7.07 1weuA11 ASN 54 HD22 -0.03 -0.06 -0.02 -0.04 7.74 7.59 1weuA11 PRO 55 HA -0.06 0.19 0.41 -0.51 4.44 4.46 1weuA11 PRO 55 HB2 -0.02 0.07 0.12 -0.04 2.28 2.40 1weuA11 PRO 55 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.98 1weuA11 PRO 55 HG2 0.00 -0.04 0.09 -0.04 2.03 2.05 1weuA11 PRO 55 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1weuA11 PRO 55 HD2 0.00 -0.03 0.26 -0.04 3.68 3.87 1weuA11 PRO 55 HD3 -0.02 0.35 0.31 -0.04 3.65 4.25 1weuA11 ASP 56 H -0.02 0.04 -0.15 -0.55 8.40 7.72 1weuA11 ASP 56 HA 0.00 0.14 0.39 -0.75 4.63 4.41 1weuA11 ASP 56 HB2 0.01 -0.06 -0.04 -0.04 2.71 2.58 1weuA11 ASP 56 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 1weuA11 CYS 57 H -0.04 -0.02 -0.43 -0.55 8.50 7.46 1weuA11 CYS 57 HA 0.01 -0.08 0.31 -0.75 4.58 4.07 1weuA11 CYS 57 HB2 -0.06 0.19 0.06 -0.04 2.97 3.11 1weuA11 CYS 57 HB3 -0.08 -0.05 0.09 -0.04 2.97 2.89 1weuA11 SER 58 H 0.04 0.03 0.20 -0.55 8.46 8.17 1weuA11 SER 58 HA 0.04 0.20 0.43 -0.75 4.49 4.41 1weuA11 SER 58 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 1weuA11 SER 58 HB3 0.05 -0.11 0.13 -0.04 3.93 3.96 1weuA11 ILE 59 H 0.07 -0.06 -0.04 -0.55 8.25 7.67 1weuA11 ILE 59 HA 0.12 0.20 0.45 -0.75 4.18 4.19 1weuA11 ILE 59 HB 0.07 -0.21 0.10 -0.04 1.89 1.81 1weuA11 ILE 59 HG12 0.09 0.18 0.02 -0.04 1.49 1.73 1weuA11 ILE 59 HG13 0.10 -0.10 0.06 -0.04 1.21 1.23 1weuA11 ILE 59 HG23 -0.29 -0.01 -0.12 -0.04 0.93 0.47 1weuA11 ILE 59 HD13 0.25 -0.01 0.01 -0.04 0.88 1.10 1weuA11 GLU 60 H -0.02 -0.08 -0.18 -0.55 8.60 7.78 1weuA11 GLU 60 HA -0.16 -0.17 0.33 -0.75 4.29 3.53 1weuA11 GLU 60 HB2 -0.38 0.01 0.19 -0.04 2.09 1.87 1weuA11 GLU 60 HB3 -0.13 0.23 -0.06 -0.04 1.99 1.98 1weuA11 GLU 60 HG2 0.06 0.14 -0.90 -0.04 2.34 1.59 1weuA11 GLU 60 HG3 -0.32 -0.08 -0.01 -0.04 2.34 1.89 1weuA11 TRP 61 H -0.92 0.03 -0.54 -0.55 7.97 6.00 1weuA11 TRP 61 HA -0.27 -0.06 0.56 -0.75 4.62 4.09 1weuA11 TRP 61 HB2 -0.24 0.17 -0.12 -0.04 3.23 3.00 1weuA11 TRP 61 HB3 -0.31 -0.11 -0.01 -0.04 3.23 2.76 1weuA11 TRP 61 HD1 -0.21 0.19 -0.07 -0.04 7.22 7.08 1weuA11 TRP 61 HE1 -0.21 -0.03 0.01 -0.04 10.20 9.92 1weuA11 TRP 61 HE3 -0.16 -0.17 0.13 -0.04 7.59 7.36 1weuA11 TRP 61 HZ2 -0.13 -0.01 -0.01 -0.04 7.44 7.25 1weuA11 TRP 61 HZ3 -0.08 -0.01 -0.09 -0.04 7.13 6.91 1weuA11 TRP 61 HH2 -0.09 -0.01 -0.05 -0.04 7.19 7.01 1weuA11 PHE 62 H 0.21 0.22 0.24 -0.55 8.34 8.45 1weuA11 PHE 62 HA -0.12 0.01 0.58 -0.75 4.62 4.34 1weuA11 PHE 62 HB2 0.05 0.06 -0.06 -0.04 3.15 3.16 1weuA11 PHE 62 HB3 0.07 -0.10 0.19 -0.04 3.06 3.17 1weuA11 PHE 62 HD2 0.23 -0.19 -0.06 -0.04 7.28 7.22 1weuA11 PHE 62 HE2 0.11 0.01 -0.04 -0.04 7.38 7.43 1weuA11 PHE 62 HZ 0.06 -0.04 -0.01 -0.04 7.32 7.29 1weuA11 HIS 63 H 0.14 0.07 0.13 -0.55 8.41 8.21 1weuA11 HIS 63 HA 0.15 0.48 0.88 -0.75 4.63 5.40 1weuA11 HIS 63 HB2 0.22 -0.05 -0.03 -0.04 3.26 3.36 1weuA11 HIS 63 HB3 0.30 -0.10 0.14 -0.04 3.20 3.50 1weuA11 HIS 63 HD2 -0.46 0.31 -0.16 -0.04 6.97 6.61 1weuA11 HIS 63 HE1 0.09 0.01 -0.20 -0.04 7.75 7.61 1weuA11 PHE 64 H 0.52 0.21 0.12 -0.55 8.34 8.63 1weuA11 PHE 64 HA -0.02 0.28 0.79 -0.75 4.62 4.92 1weuA11 PHE 64 HB2 0.08 0.08 0.14 -0.04 3.15 3.40 1weuA11 PHE 64 HB3 0.02 -0.21 0.07 -0.04 3.06 2.90 1weuA11 PHE 64 HD2 -0.01 -0.11 -0.40 -0.04 7.28 6.73 1weuA11 PHE 64 HE2 -0.06 -0.09 -0.33 -0.04 7.38 6.86 1weuA11 PHE 64 HZ -0.08 0.15 -0.15 -0.04 7.32 7.20 1weuA11 ALA 65 H 0.31 0.13 0.11 -0.55 8.40 8.41 1weuA11 ALA 65 HA 0.14 0.14 0.57 -0.75 4.34 4.44 1weuA11 ALA 65 HB3 0.11 0.05 0.15 -0.04 1.41 1.69 1weuA11 CYS 66 H 0.20 -0.06 -1.13 -0.55 8.50 6.96 1weuA11 CYS 66 HA 0.15 0.32 0.86 -0.75 4.58 5.16 1weuA11 CYS 66 HB2 0.17 0.03 -0.03 -0.04 2.97 3.10 1weuA11 CYS 66 HB3 0.27 -0.18 -0.13 -0.04 2.97 2.88 1weuA11 VAL 67 H 0.12 -0.00 -0.13 -0.55 8.24 7.68 1weuA11 VAL 67 HA 0.09 0.26 0.76 -0.75 4.13 4.49 1weuA11 VAL 67 HB 0.27 0.08 0.15 -0.04 2.12 2.58 1weuA11 VAL 67 HG13 0.08 0.00 -0.13 -0.04 0.97 0.89 1weuA11 VAL 67 HG23 0.12 -0.02 -0.07 -0.04 0.95 0.94 1weuA11 GLY 68 H 0.09 -0.01 -0.08 -0.55 8.43 7.88 1weuA11 GLY 68 HA2 0.06 -0.04 0.33 -0.51 4.01 3.85 1weuA11 GLY 68 HA3 0.06 0.11 0.35 -0.51 4.01 4.01 1weuA11 LEU 69 H 0.02 0.15 0.10 -0.55 8.37 8.10 1weuA11 LEU 69 HA -0.11 0.36 0.94 -0.75 4.35 4.79 1weuA11 LEU 69 HB2 -0.43 -0.21 0.19 -0.04 1.64 1.14 1weuA11 LEU 69 HB3 -0.90 -0.06 -0.08 -0.04 1.64 0.55 1weuA11 LEU 69 HG -0.24 0.13 -0.34 -0.04 1.64 1.15 1weuA11 LEU 69 HD13 -1.21 -0.01 -0.09 -0.04 0.93 -0.41 1weuA11 LEU 69 HD23 -0.72 0.06 0.00 -0.04 0.89 0.18 1weuA11 THR 70 H 0.15 -0.03 0.07 -0.55 8.28 7.91 1weuA11 THR 70 HA 0.26 -0.05 0.28 -0.75 4.39 4.11 1weuA11 THR 70 HB 0.06 0.22 -0.10 -0.04 4.32 4.46 1weuA11 THR 70 HG23 0.07 0.00 0.10 -0.04 1.22 1.35 1weuA11 THR 71 H 0.01 -0.12 -0.88 -0.55 8.28 6.75 1weuA11 THR 71 HA 0.16 -0.03 0.35 -0.75 4.39 4.12 1weuA11 THR 71 HB 0.02 0.01 -0.12 -0.04 4.32 4.20 1weuA11 THR 71 HG23 0.05 -0.02 0.13 -0.04 1.22 1.34 1weuA11 LYS 72 H 0.27 0.11 0.01 -0.55 8.42 8.26 1weuA11 LYS 72 HA -0.05 -0.01 0.34 -0.75 4.32 3.85 1weuA11 LYS 72 HB2 0.27 -0.05 0.11 -0.04 1.87 2.15 1weuA11 LYS 72 HB3 0.10 0.05 0.13 -0.04 1.79 2.02 1weuA11 LYS 72 HG2 0.06 0.02 -0.12 -0.04 1.46 1.38 1weuA11 LYS 72 HG3 0.09 -0.04 0.04 -0.04 1.46 1.50 1weuA11 LYS 72 HD2 0.14 -0.07 0.04 -0.04 1.69 1.76 1weuA11 LYS 72 HD3 0.07 0.01 0.02 -0.04 1.68 1.73 1weuA11 LYS 72 HE2 0.06 -0.03 0.06 -0.04 2.99 3.04 1weuA11 LYS 72 HE3 0.13 0.14 0.22 -0.04 2.99 3.44 1weuA11 PRO 73 HA 0.01 0.16 0.43 -0.51 4.44 4.53 1weuA11 PRO 73 HB2 0.05 0.14 0.13 -0.04 2.28 2.55 1weuA11 PRO 73 HB3 0.15 -0.13 -0.01 -0.04 2.02 1.99 1weuA11 PRO 73 HG2 -0.18 -0.08 0.15 -0.04 2.03 1.88 1weuA11 PRO 73 HG3 -0.72 0.07 0.08 -0.04 2.03 1.42 1weuA11 PRO 73 HD2 -0.40 -0.01 0.22 -0.04 3.68 3.45 1weuA11 PRO 73 HD3 -0.51 0.33 0.24 -0.04 3.65 3.66 1weuA11 ARG 74 H -0.03 0.12 -0.01 -0.55 8.46 8.00 1weuA11 ARG 74 HA 0.04 0.04 0.32 -0.75 4.34 3.98 1weuA11 ARG 74 HB2 0.03 -0.03 -0.09 -0.04 1.90 1.76 1weuA11 ARG 74 HB3 0.03 0.16 -0.13 -0.04 1.80 1.81 1weuA11 ARG 74 HG2 0.03 -0.03 0.20 -0.04 1.67 1.83 1weuA11 ARG 74 HG3 0.02 0.01 0.07 -0.04 1.67 1.73 1weuA11 ARG 74 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1weuA11 ARG 74 HD3 0.03 0.04 0.04 -0.04 3.22 3.29 1weuA11 GLY 75 H 0.11 -0.10 -0.91 -0.55 8.43 6.99 1weuA11 GLY 75 HA2 0.06 0.21 0.89 -0.51 4.01 4.67 1weuA11 GLY 75 HA3 0.07 0.10 0.31 -0.51 4.01 3.98 1weuA11 LYS 76 H 0.11 0.20 -0.16 -0.55 8.42 8.02 1weuA11 LYS 76 HA 0.20 0.02 0.25 -0.75 4.32 4.04 1weuA11 LYS 76 HB2 0.08 0.30 0.04 -0.04 1.87 2.24 1weuA11 LYS 76 HB3 0.13 -0.05 0.19 -0.04 1.79 2.03 1weuA11 LYS 76 HG2 0.07 -0.03 -0.21 -0.04 1.46 1.25 1weuA11 LYS 76 HG3 0.04 0.03 -0.07 -0.04 1.46 1.43 1weuA11 LYS 76 HD2 0.15 -0.03 0.02 -0.04 1.69 1.79 1weuA11 LYS 76 HD3 0.08 0.03 -0.02 -0.04 1.68 1.73 1weuA11 LYS 76 HE2 0.18 -0.04 0.01 -0.04 2.99 3.10 1weuA11 LYS 76 HE3 0.18 0.01 -0.02 -0.04 2.99 3.11 1weuA11 TRP 77 H 0.30 0.00 -0.21 -0.55 7.97 7.51 1weuA11 TRP 77 HA 0.07 0.15 0.43 -0.75 4.62 4.51 1weuA11 TRP 77 HB2 -0.02 -0.07 0.01 -0.04 3.23 3.11 1weuA11 TRP 77 HB3 -0.03 0.07 0.12 -0.04 3.23 3.35 1weuA11 TRP 77 HD1 -0.05 0.05 -0.01 -0.04 7.22 7.17 1weuA11 TRP 77 HE1 -0.09 0.12 -0.04 -0.04 10.20 10.15 1weuA11 TRP 77 HE3 -0.03 0.19 -0.21 -0.04 7.59 7.50 1weuA11 TRP 77 HZ2 -0.14 0.08 -0.07 -0.04 7.44 7.26 1weuA11 TRP 77 HZ3 0.18 -0.13 -0.32 -0.04 7.13 6.82 1weuA11 TRP 77 HH2 -0.42 -0.07 -0.10 -0.04 7.19 6.56 1weuA11 PHE 78 H -0.14 0.30 0.27 -0.55 8.34 8.22 1weuA11 PHE 78 HA -0.24 -0.05 0.83 -0.75 4.62 4.40 1weuA11 PHE 78 HB2 -0.26 0.12 0.20 -0.04 3.15 3.17 1weuA11 PHE 78 HB3 -0.26 -0.06 0.05 -0.04 3.06 2.75 1weuA11 PHE 78 HD2 -0.09 0.09 -0.18 -0.04 7.28 7.06 1weuA11 PHE 78 HE2 -0.04 0.02 -0.06 -0.04 7.38 7.27 1weuA11 PHE 78 HZ -0.03 0.06 -0.09 -0.04 7.32 7.21 1weuA11 CYS 79 H -0.38 0.05 0.18 -0.55 8.50 7.80 1weuA11 CYS 79 HA -1.16 0.19 0.33 -0.75 4.58 3.19 1weuA11 CYS 79 HB2 -0.06 0.03 0.10 -0.04 2.97 3.00 1weuA11 CYS 79 HB3 -0.63 0.11 0.10 -0.04 2.97 2.51 1weuA11 PRO 80 HA -0.20 0.15 0.40 -0.51 4.44 4.28 1weuA11 PRO 80 HB2 -0.14 0.09 0.15 -0.04 2.28 2.34 1weuA11 PRO 80 HB3 -0.10 0.07 0.14 -0.04 2.02 2.08 1weuA11 PRO 80 HG2 -0.17 0.03 -0.01 -0.04 2.03 1.84 1weuA11 PRO 80 HG3 -0.11 0.09 0.08 -0.04 2.03 2.05 1weuA11 PRO 80 HD2 -0.51 0.01 0.19 -0.04 3.68 3.32 1weuA11 PRO 80 HD3 -0.39 0.21 0.18 -0.04 3.65 3.61 1weuA11 ARG 81 H -0.17 -0.15 -1.08 -0.55 8.46 6.52 1weuA11 ARG 81 HA -0.04 0.31 0.82 -0.75 4.34 4.67 1weuA11 ARG 81 HB2 -0.01 -0.12 -0.02 -0.04 1.90 1.71 1weuA11 ARG 81 HB3 0.01 0.06 -0.03 -0.04 1.80 1.80 1weuA11 ARG 81 HG2 -0.01 0.13 -0.08 -0.04 1.67 1.66 1weuA11 ARG 81 HG3 -0.06 -0.08 -0.19 -0.04 1.67 1.30 1weuA11 ARG 81 HD2 0.10 -0.06 -0.02 -0.04 3.22 3.20 1weuA11 ARG 81 HD3 0.06 0.02 -0.02 -0.04 3.22 3.23 1weuA11 CYS 82 H -0.07 0.06 -0.05 -0.55 8.50 7.89 1weuA11 CYS 82 HA 0.02 0.17 0.60 -0.75 4.58 4.62 1weuA11 CYS 82 HB2 0.19 0.07 -0.01 -0.04 2.97 3.19 1weuA11 CYS 82 HB3 0.06 -0.04 0.16 -0.04 2.97 3.10 1weuA11 SER 83 H -0.01 0.31 0.03 -0.55 8.46 8.23 1weuA11 SER 83 HA -0.07 0.04 0.33 -0.75 4.49 4.04 1weuA11 SER 83 HB2 -0.12 0.06 0.08 -0.04 3.95 3.92 1weuA11 SER 83 HB3 -0.10 -0.01 -0.03 -0.04 3.93 3.75 1weuA11 GLN 84 H -0.05 0.02 -0.78 -0.55 8.47 7.11 1weuA11 GLN 84 HA -0.04 0.18 0.66 -0.75 4.36 4.41 1weuA11 GLN 84 HB2 -0.04 0.02 -0.07 -0.04 2.15 2.02 1weuA11 GLN 84 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 1weuA11 GLN 84 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.29 1weuA11 GLN 84 HG3 -0.04 0.04 -0.03 -0.04 2.39 2.32 1weuA11 GLN 84 HE21 -0.07 -0.03 -0.12 -0.04 6.97 6.72 1weuA11 GLN 84 HE22 -0.05 0.04 -0.10 -0.04 7.69 7.54 1weuA11 GLU 85 H -0.02 0.48 -0.52 -0.55 8.60 8.00 1weuA11 GLU 85 HA 0.00 -0.03 0.39 -0.75 4.29 3.90 1weuA11 GLU 85 HB2 0.00 0.16 0.16 -0.04 2.09 2.37 1weuA11 GLU 85 HB3 -0.01 -0.05 0.10 -0.04 1.99 2.00 1weuA11 GLU 85 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 1weuA11 GLU 85 HG3 0.02 -0.04 0.06 -0.04 2.34 2.33 1weuA11 SER 86 H -0.00 0.09 0.16 -0.55 8.46 8.16 1weuA11 SER 86 HA -0.01 0.20 0.61 -0.75 4.49 4.53 1weuA11 SER 86 HB2 -0.00 -0.06 0.17 -0.04 3.95 4.02 1weuA11 SER 86 HB3 -0.00 -0.03 0.20 -0.04 3.93 4.06 1weuA11 GLY 87 H -0.00 0.28 -0.82 -0.55 8.43 7.34 1weuA11 GLY 87 HA2 0.00 0.09 0.48 -0.51 4.01 4.07 1weuA11 GLY 87 HA3 -0.00 -0.02 0.19 -0.51 4.01 3.67 1weuA11 PRO 88 HA -0.00 0.05 0.41 -0.51 4.44 4.39 1weuA11 PRO 88 HB2 -0.00 0.04 0.08 -0.04 2.28 2.36 1weuA11 PRO 88 HB3 -0.00 -0.01 -0.04 -0.04 2.02 1.92 1weuA11 PRO 88 HG2 -0.00 -0.02 0.13 -0.04 2.03 2.11 1weuA11 PRO 88 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1weuA11 PRO 88 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 1weuA11 PRO 88 HD3 0.00 0.25 0.26 -0.04 3.65 4.13 1weuA11 SER 89 H -0.01 0.17 0.17 -0.55 8.46 8.26 1weuA11 SER 89 HA -0.00 0.06 0.69 -0.75 4.49 4.49 1weuA11 SER 89 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 1weuA11 SER 89 HB3 -0.01 0.06 0.00 -0.04 3.93 3.95 1weuA11 SER 90 H -0.00 0.13 0.14 -0.55 8.46 8.18 1weuA11 SER 90 HA -0.00 -0.00 0.29 -0.75 4.49 4.02 1weuA11 SER 90 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 1weuA11 SER 90 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 1weuA11 GLY 91 H -0.00 0.09 0.08 -0.55 8.43 8.05 1weuA11 GLY 91 HA2 -0.00 0.00 0.22 -0.51 4.01 3.71 1weuA11 GLY 91 HA3 -0.00 0.11 0.30 -0.51 4.01 3.90