============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 -3.634 13.021 -4.289 -99.200 -91.000 HIS 16 0.900 -14.239 6.135 -12.024 -99.200 -91.000 HIS 19 0.900 -7.811 9.856 1.709 -99.200 -91.000 TYR 25 0.840 5.918 2.432 12.344 -99.200 -91.000 TYR 33 0.840 0.712 -1.542 -6.094 -99.200 -91.000 PHE 35 1.000 -6.396 -3.725 2.823 -99.200 -91.000 PHE 36 1.000 -7.223 -0.892 -1.914 -99.200 -91.000 HIS 45 0.900 -0.073 10.246 -0.783 -99.200 -91.000 PHE 62 1.000 -8.847 1.123 -7.297 -99.200 -91.000 HIS 65 0.900 -17.494 3.681 -8.823 -99.200 -91.000 HIS 81 0.900 -0.302 -5.198 13.210 -99.200 -91.000 TYR 83 0.840 -10.127 -4.654 13.206 -99.200 -91.000 PHE 87 1.000 -12.880 7.289 4.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wezA2 GLY 1 HA2 0.02 -0.08 0.14 -0.51 4.01 3.58 1wezA2 GLY 1 HA3 0.02 -0.04 0.16 -0.51 4.01 3.64 1wezA2 SER 2 H 0.01 0.02 0.08 -0.55 8.46 8.03 1wezA2 SER 2 HA 0.01 -0.05 0.34 -0.75 4.49 4.03 1wezA2 SER 2 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 1wezA2 SER 2 HB3 0.01 0.01 -0.00 -0.04 3.93 3.91 1wezA2 SER 3 H 0.01 -0.03 0.12 -0.55 8.46 8.01 1wezA2 SER 3 HA 0.01 0.04 0.49 -0.75 4.49 4.27 1wezA2 SER 3 HB2 0.01 0.28 -0.28 -0.04 3.95 3.91 1wezA2 SER 3 HB3 0.01 0.11 0.06 -0.04 3.93 4.07 1wezA2 GLY 4 H 0.01 0.14 0.15 -0.55 8.43 8.19 1wezA2 GLY 4 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 1wezA2 GLY 4 HA3 0.01 0.14 0.72 -0.51 4.01 4.37 1wezA2 SER 5 H 0.01 0.05 0.11 -0.55 8.46 8.08 1wezA2 SER 5 HA 0.01 -0.03 0.43 -0.75 4.49 4.13 1wezA2 SER 5 HB2 0.00 -0.01 -0.32 -0.04 3.95 3.57 1wezA2 SER 5 HB3 0.00 0.11 0.21 -0.04 3.93 4.20 1wezA2 SER 6 H 0.01 0.12 0.15 -0.55 8.46 8.20 1wezA2 SER 6 HA 0.01 0.25 0.94 -0.75 4.49 4.95 1wezA2 SER 6 HB2 0.03 0.07 0.02 -0.04 3.95 4.03 1wezA2 SER 6 HB3 0.02 -0.01 -0.09 -0.04 3.93 3.81 1wezA2 GLY 7 H 0.02 0.16 -0.00 -0.55 8.43 8.05 1wezA2 GLY 7 HA2 0.01 0.20 0.84 -0.51 4.01 4.56 1wezA2 GLY 7 HA3 0.01 -0.05 0.34 -0.51 4.01 3.80 1wezA2 SER 8 H 0.01 0.01 0.15 -0.55 8.46 8.09 1wezA2 SER 8 HA 0.05 0.26 1.02 -0.75 4.49 5.06 1wezA2 SER 8 HB2 0.03 0.02 -0.02 -0.04 3.95 3.93 1wezA2 SER 8 HB3 0.03 -0.08 0.14 -0.04 3.93 3.98 1wezA2 SER 9 H 0.00 -0.02 0.16 -0.55 8.46 8.06 1wezA2 SER 9 HA 0.02 0.05 0.43 -0.75 4.49 4.24 1wezA2 SER 9 HB2 -0.06 -0.07 0.13 -0.04 3.95 3.91 1wezA2 SER 9 HB3 -0.18 0.17 -0.02 -0.04 3.93 3.86 1wezA2 PHE 10 H -0.05 0.05 0.13 -0.55 8.34 7.93 1wezA2 PHE 10 HA -0.04 0.14 0.52 -0.75 4.62 4.49 1wezA2 PHE 10 HB2 -0.07 0.04 0.01 -0.04 3.15 3.09 1wezA2 PHE 10 HB3 -0.32 -0.05 0.07 -0.04 3.06 2.73 1wezA2 PHE 10 HD2 -0.30 0.12 -0.27 -0.04 7.28 6.79 1wezA2 PHE 10 HE2 -0.07 -0.01 -0.21 -0.04 7.38 7.06 1wezA2 PHE 10 HZ -0.03 0.01 -0.11 -0.04 7.32 7.15 1wezA2 GLN 11 H 0.17 0.16 0.09 -0.55 8.47 8.34 1wezA2 GLN 11 HA -0.20 0.16 0.81 -0.75 4.36 4.37 1wezA2 GLN 11 HB2 0.03 -0.01 0.05 -0.04 2.15 2.18 1wezA2 GLN 11 HB3 0.02 0.04 -0.17 -0.04 2.02 1.87 1wezA2 GLN 11 HG2 -0.08 -0.01 -0.01 -0.04 2.40 2.26 1wezA2 GLN 11 HG3 -0.04 0.01 -0.11 -0.04 2.39 2.21 1wezA2 GLN 11 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 1wezA2 GLN 11 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1wezA2 SER 12 H -0.12 0.15 0.07 -0.55 8.46 8.02 1wezA2 SER 12 HA 0.34 0.12 0.54 -0.75 4.49 4.73 1wezA2 SER 12 HB2 0.11 0.04 -0.01 -0.04 3.95 4.05 1wezA2 SER 12 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.91 1wezA2 THR 13 H 0.11 0.35 0.19 -0.55 8.28 8.38 1wezA2 THR 13 HA 0.02 0.08 0.54 -0.75 4.39 4.28 1wezA2 THR 13 HB 0.02 -0.08 0.07 -0.04 4.32 4.29 1wezA2 THR 13 HG23 0.02 0.02 -0.41 -0.04 1.22 0.81 1wezA2 THR 14 H 0.01 0.10 0.09 -0.55 8.28 7.92 1wezA2 THR 14 HA -0.04 -0.08 0.46 -0.75 4.39 3.98 1wezA2 THR 14 HB 0.12 0.20 0.22 -0.04 4.32 4.82 1wezA2 THR 14 HG23 0.05 -0.03 -0.05 -0.04 1.22 1.16 1wezA2 GLY 15 H -0.19 0.07 0.06 -0.55 8.43 7.82 1wezA2 GLY 15 HA2 -0.09 0.09 0.20 -0.51 4.01 3.70 1wezA2 GLY 15 HA3 -0.25 -0.12 0.28 -0.51 4.01 3.42 1wezA2 HIS 16 H -0.58 -0.03 -0.50 -0.55 8.41 6.76 1wezA2 HIS 16 HA 0.13 0.02 0.76 -0.75 4.63 4.78 1wezA2 HIS 16 HB2 0.18 0.18 -0.03 -0.04 3.26 3.56 1wezA2 HIS 16 HB3 0.25 -0.09 0.04 -0.04 3.20 3.36 1wezA2 HIS 16 HD2 0.08 0.43 -0.24 -0.04 6.97 7.20 1wezA2 HIS 16 HE1 -0.01 0.06 0.11 -0.04 7.75 7.87 1wezA2 CYS 17 H 0.16 1.19 0.72 -0.55 8.50 10.03 1wezA2 CYS 17 HA 0.04 0.08 1.03 -0.75 4.58 4.97 1wezA2 CYS 17 HB2 0.01 0.16 -0.04 -0.04 2.97 3.07 1wezA2 CYS 17 HB3 0.04 -0.03 0.08 -0.04 2.97 3.02 1wezA2 VAL 18 H -0.06 0.88 0.41 -0.55 8.24 8.92 1wezA2 VAL 18 HA 0.16 0.24 1.10 -0.75 4.13 4.88 1wezA2 VAL 18 HB 0.01 -0.05 0.04 -0.04 2.12 2.07 1wezA2 VAL 18 HG13 0.20 -0.00 -0.19 -0.04 0.97 0.93 1wezA2 VAL 18 HG23 0.19 -0.00 -0.21 -0.04 0.95 0.89 1wezA2 HIS 19 H 0.29 0.36 0.30 -0.55 8.41 8.82 1wezA2 HIS 19 HA 0.05 0.12 0.90 -0.75 4.63 4.95 1wezA2 HIS 19 HB2 0.05 0.02 0.13 -0.04 3.26 3.42 1wezA2 HIS 19 HB3 0.21 -0.04 0.04 -0.04 3.20 3.36 1wezA2 HIS 19 HD2 0.01 0.01 -0.12 -0.04 6.97 6.83 1wezA2 HIS 19 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.62 1wezA2 MET 20 H -0.37 0.39 0.46 -0.55 8.47 8.40 1wezA2 MET 20 HA 0.21 0.40 1.10 -0.75 4.52 5.48 1wezA2 MET 20 HB2 -0.03 -0.24 0.22 -0.04 2.15 2.05 1wezA2 MET 20 HB3 0.06 0.03 -0.03 -0.04 2.03 2.04 1wezA2 MET 20 HG2 0.28 0.15 -0.24 -0.04 2.63 2.78 1wezA2 MET 20 HG3 0.11 0.03 -0.47 -0.04 2.56 2.20 1wezA2 MET 20 HE3 0.16 0.02 -0.12 -0.04 2.10 2.12 1wezA2 ARG 21 H 0.18 0.63 0.31 -0.55 8.46 9.02 1wezA2 ARG 21 HA 0.12 0.13 0.84 -0.75 4.34 4.68 1wezA2 ARG 21 HB2 0.41 -0.02 -0.02 -0.04 1.90 2.23 1wezA2 ARG 21 HB3 0.20 -0.00 0.03 -0.04 1.80 1.99 1wezA2 ARG 21 HG2 0.26 0.22 -0.06 -0.04 1.67 2.05 1wezA2 ARG 21 HG3 0.51 -0.05 -0.41 -0.04 1.67 1.68 1wezA2 ARG 21 HD2 0.16 0.01 -0.05 -0.04 3.22 3.30 1wezA2 ARG 21 HD3 0.12 -0.01 -0.03 -0.04 3.22 3.26 1wezA2 GLY 22 H 0.07 0.12 0.14 -0.55 8.43 8.21 1wezA2 GLY 22 HA2 0.04 0.03 0.39 -0.51 4.01 3.95 1wezA2 GLY 22 HA3 0.05 0.11 0.58 -0.51 4.01 4.25 1wezA2 LEU 23 H -0.01 0.20 0.22 -0.55 8.37 8.24 1wezA2 LEU 23 HA -0.12 0.17 0.70 -0.75 4.35 4.35 1wezA2 LEU 23 HB2 -0.05 -0.07 -0.11 -0.04 1.64 1.38 1wezA2 LEU 23 HB3 -0.11 0.05 -0.05 -0.04 1.64 1.49 1wezA2 LEU 23 HG -0.09 0.05 -0.23 -0.04 1.64 1.33 1wezA2 LEU 23 HD13 -0.03 -0.04 -0.41 -0.04 0.93 0.42 1wezA2 LEU 23 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.53 1wezA2 PRO 24 HA -0.11 0.17 0.48 -0.51 4.44 4.48 1wezA2 PRO 24 HB2 -0.25 -0.12 -0.05 -0.04 2.28 1.83 1wezA2 PRO 24 HB3 -0.53 0.03 0.05 -0.04 2.02 1.54 1wezA2 PRO 24 HG2 -0.24 0.06 -0.07 -0.04 2.03 1.74 1wezA2 PRO 24 HG3 -0.34 -0.12 0.10 -0.04 2.03 1.63 1wezA2 PRO 24 HD2 -0.21 0.11 0.15 -0.04 3.68 3.68 1wezA2 PRO 24 HD3 -0.25 0.24 0.19 -0.04 3.65 3.79 1wezA2 TYR 25 H 0.12 0.18 0.12 -0.55 8.29 8.17 1wezA2 TYR 25 HA -0.04 0.14 0.41 -0.75 4.56 4.32 1wezA2 TYR 25 HB2 0.00 0.04 0.13 -0.04 3.06 3.18 1wezA2 TYR 25 HB3 0.02 0.00 0.01 -0.04 2.98 2.98 1wezA2 TYR 25 HD2 -0.00 0.02 0.02 -0.04 7.15 7.15 1wezA2 TYR 25 HE2 -0.00 -0.03 0.04 -0.04 6.85 6.82 1wezA2 ARG 26 H -0.01 -0.03 -0.60 -0.55 8.46 7.26 1wezA2 ARG 26 HA -0.12 0.27 0.87 -0.75 4.34 4.61 1wezA2 ARG 26 HB2 0.07 -0.05 0.02 -0.04 1.90 1.89 1wezA2 ARG 26 HB3 -0.01 0.02 0.16 -0.04 1.80 1.94 1wezA2 ARG 26 HG2 0.02 0.00 -0.34 -0.04 1.67 1.31 1wezA2 ARG 26 HG3 0.08 0.01 -0.06 -0.04 1.67 1.66 1wezA2 ARG 26 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 1wezA2 ARG 26 HD3 -0.07 0.03 0.01 -0.04 3.22 3.15 1wezA2 ALA 27 H -0.10 0.41 -0.38 -0.55 8.40 7.78 1wezA2 ALA 27 HA -0.12 0.12 0.90 -0.75 4.34 4.49 1wezA2 ALA 27 HB3 -0.17 0.09 0.01 -0.04 1.41 1.30 1wezA2 THR 28 H -0.07 0.16 0.13 -0.55 8.28 7.96 1wezA2 THR 28 HA -0.06 0.30 0.90 -0.75 4.39 4.77 1wezA2 THR 28 HB -0.05 0.12 -0.13 -0.04 4.32 4.22 1wezA2 THR 28 HG23 -0.00 -0.04 -0.06 -0.04 1.22 1.08 1wezA2 GLU 29 H -0.02 0.25 0.14 -0.55 8.60 8.42 1wezA2 GLU 29 HA -0.09 0.11 0.31 -0.75 4.29 3.86 1wezA2 GLU 29 HB2 0.05 -0.03 0.16 -0.04 2.09 2.23 1wezA2 GLU 29 HB3 0.12 0.06 -0.03 -0.04 1.99 2.10 1wezA2 GLU 29 HG2 -0.15 -0.03 0.02 -0.04 2.34 2.14 1wezA2 GLU 29 HG3 -0.06 -0.03 0.04 -0.04 2.34 2.25 1wezA2 ASN 30 H 0.09 0.08 -0.22 -0.55 8.53 7.93 1wezA2 ASN 30 HA 0.31 0.12 0.32 -0.75 4.76 4.75 1wezA2 ASN 30 HB2 0.06 -0.07 0.06 -0.04 2.88 2.89 1wezA2 ASN 30 HB3 0.06 0.08 -0.11 -0.04 2.79 2.77 1wezA2 ASN 30 HD21 0.04 -0.04 0.02 -0.04 7.03 7.01 1wezA2 ASN 30 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 1wezA2 ASP 31 H 0.04 0.14 -0.35 -0.55 8.40 7.68 1wezA2 ASP 31 HA 0.05 0.12 0.50 -0.75 4.63 4.55 1wezA2 ASP 31 HB2 -0.05 -0.04 0.25 -0.04 2.71 2.83 1wezA2 ASP 31 HB3 -0.08 0.05 -0.04 -0.04 2.70 2.60 1wezA2 ILE 32 H -0.01 0.63 0.03 -0.55 8.25 8.35 1wezA2 ILE 32 HA 0.04 0.06 0.29 -0.75 4.18 3.82 1wezA2 ILE 32 HB -0.08 0.01 0.02 -0.04 1.89 1.80 1wezA2 ILE 32 HG12 -0.08 0.03 -0.14 -0.04 1.49 1.26 1wezA2 ILE 32 HG13 -0.09 0.00 -0.20 -0.04 1.21 0.89 1wezA2 ILE 32 HG23 0.15 0.01 -0.13 -0.04 0.93 0.91 1wezA2 ILE 32 HD13 -0.08 -0.02 -0.31 -0.04 0.88 0.43 1wezA2 TYR 33 H 0.18 0.42 -0.62 -0.55 8.29 7.72 1wezA2 TYR 33 HA 0.19 0.05 0.44 -0.75 4.56 4.48 1wezA2 TYR 33 HB2 0.06 0.17 0.15 -0.04 3.06 3.39 1wezA2 TYR 33 HB3 0.07 -0.02 -0.03 -0.04 2.98 2.96 1wezA2 TYR 33 HD2 0.06 -0.05 -0.23 -0.04 7.15 6.89 1wezA2 TYR 33 HE2 0.02 0.05 -0.05 -0.04 6.85 6.83 1wezA2 ASN 34 H 0.19 0.34 -0.08 -0.55 8.53 8.44 1wezA2 ASN 34 HA 0.13 0.06 0.65 -0.75 4.76 4.85 1wezA2 ASN 34 HB2 0.10 0.05 0.22 -0.04 2.88 3.21 1wezA2 ASN 34 HB3 0.08 0.02 0.05 -0.04 2.79 2.90 1wezA2 ASN 34 HD21 0.08 0.16 0.08 -0.04 7.03 7.31 1wezA2 ASN 34 HD22 0.04 -0.06 0.02 -0.04 7.74 7.70 1wezA2 PHE 35 H 0.19 0.29 -0.35 -0.55 8.34 7.92 1wezA2 PHE 35 HA -0.09 0.11 0.52 -0.75 4.62 4.41 1wezA2 PHE 35 HB2 -0.15 -0.05 -0.07 -0.04 3.15 2.84 1wezA2 PHE 35 HB3 -0.32 0.06 0.04 -0.04 3.06 2.80 1wezA2 PHE 35 HD2 -0.44 0.01 -0.03 -0.04 7.28 6.78 1wezA2 PHE 35 HE2 -0.20 -0.01 -0.16 -0.04 7.38 6.97 1wezA2 PHE 35 HZ -0.12 0.25 0.04 -0.04 7.32 7.45 1wezA2 PHE 36 H 0.18 0.09 -0.49 -0.55 8.34 7.57 1wezA2 PHE 36 HA -0.16 0.23 0.83 -0.75 4.62 4.77 1wezA2 PHE 36 HB2 0.11 0.10 0.03 -0.04 3.15 3.34 1wezA2 PHE 36 HB3 0.14 -0.11 -0.06 -0.04 3.06 2.98 1wezA2 PHE 36 HD2 -0.01 0.09 0.04 -0.04 7.28 7.37 1wezA2 PHE 36 HE2 0.02 -0.00 -0.14 -0.04 7.38 7.21 1wezA2 PHE 36 HZ 0.10 -0.02 -0.17 -0.04 7.32 7.19 1wezA2 SER 37 H 0.14 0.00 -0.32 -0.55 8.46 7.73 1wezA2 SER 37 HA 0.11 -0.13 0.33 -0.75 4.49 4.04 1wezA2 SER 37 HB2 0.11 0.04 0.24 -0.04 3.95 4.30 1wezA2 SER 37 HB3 0.06 0.02 0.01 -0.04 3.93 3.97 1wezA2 PRO 38 HA 0.05 -0.01 0.45 -0.51 4.44 4.41 1wezA2 PRO 38 HB2 0.01 -0.02 0.02 -0.04 2.28 2.26 1wezA2 PRO 38 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 1wezA2 PRO 38 HG2 -0.00 -0.01 0.12 -0.04 2.03 2.10 1wezA2 PRO 38 HG3 0.00 -0.00 0.09 -0.04 2.03 2.08 1wezA2 PRO 38 HD2 -0.00 0.11 0.19 -0.04 3.68 3.93 1wezA2 PRO 38 HD3 0.01 0.11 0.25 -0.04 3.65 3.97 1wezA2 LEU 39 H 0.09 0.31 0.23 -0.55 8.37 8.45 1wezA2 LEU 39 HA 0.04 0.02 0.41 -0.75 4.35 4.06 1wezA2 LEU 39 HB2 0.14 0.24 -0.50 -0.04 1.64 1.49 1wezA2 LEU 39 HB3 0.13 -0.14 -0.06 -0.04 1.64 1.52 1wezA2 LEU 39 HG -0.02 0.30 -0.16 -0.04 1.64 1.72 1wezA2 LEU 39 HD13 -0.24 -0.05 -0.15 -0.04 0.93 0.45 1wezA2 LEU 39 HD23 -0.08 -0.05 0.12 -0.04 0.89 0.84 1wezA2 ASN 40 H 0.14 0.13 0.00 -0.55 8.53 8.25 1wezA2 ASN 40 HA 0.18 0.27 0.89 -0.75 4.76 5.35 1wezA2 ASN 40 HB2 0.08 -0.09 0.03 -0.04 2.88 2.87 1wezA2 ASN 40 HB3 0.10 -0.01 0.04 -0.04 2.79 2.88 1wezA2 ASN 40 HD21 0.05 -0.03 -0.04 -0.04 7.03 6.97 1wezA2 ASN 40 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.69 1wezA2 PRO 41 HA -0.11 0.08 0.62 -0.51 4.44 4.52 1wezA2 PRO 41 HB2 -0.26 -0.05 -0.13 -0.04 2.28 1.80 1wezA2 PRO 41 HB3 -0.42 0.05 -0.02 -0.04 2.02 1.60 1wezA2 PRO 41 HG2 -0.12 -0.02 -0.02 -0.04 2.03 1.84 1wezA2 PRO 41 HG3 0.11 0.13 -0.05 -0.04 2.03 2.18 1wezA2 PRO 41 HD2 0.45 0.10 0.12 -0.04 3.68 4.30 1wezA2 PRO 41 HD3 0.31 0.19 -0.19 -0.04 3.65 3.92 1wezA2 MET 42 H -0.08 0.45 0.45 -0.55 8.47 8.74 1wezA2 MET 42 HA 0.05 0.01 0.33 -0.75 4.52 4.15 1wezA2 MET 42 HB2 -0.05 0.07 -0.20 -0.04 2.15 1.92 1wezA2 MET 42 HB3 0.01 0.01 -0.12 -0.04 2.03 1.88 1wezA2 MET 42 HG2 0.06 -0.02 0.05 -0.04 2.63 2.69 1wezA2 MET 42 HG3 0.07 -0.09 -0.25 -0.04 2.56 2.24 1wezA2 MET 42 HE3 0.05 0.02 -0.10 -0.04 2.10 2.02 1wezA2 ARG 43 H -0.15 0.18 -0.11 -0.55 8.46 7.82 1wezA2 ARG 43 HA 0.01 0.13 0.46 -0.75 4.34 4.19 1wezA2 ARG 43 HB2 -0.02 -0.05 -0.12 -0.04 1.90 1.67 1wezA2 ARG 43 HB3 0.01 -0.03 -0.10 -0.04 1.80 1.64 1wezA2 ARG 43 HG2 0.05 0.12 0.27 -0.04 1.67 2.07 1wezA2 ARG 43 HG3 0.03 0.00 -0.34 -0.04 1.67 1.31 1wezA2 ARG 43 HD2 0.05 -0.06 -0.07 -0.04 3.22 3.10 1wezA2 ARG 43 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.17 1wezA2 VAL 44 H -0.07 0.19 0.07 -0.55 8.24 7.88 1wezA2 VAL 44 HA -0.16 0.46 1.18 -0.75 4.13 4.86 1wezA2 VAL 44 HB -0.31 -0.08 0.13 -0.04 2.12 1.82 1wezA2 VAL 44 HG13 -0.13 -0.00 -0.18 -0.04 0.97 0.61 1wezA2 VAL 44 HG23 -0.50 -0.01 -0.25 -0.04 0.95 0.15 1wezA2 HIS 45 H -0.03 0.72 0.31 -0.55 8.41 8.85 1wezA2 HIS 45 HA -0.03 0.13 0.65 -0.75 4.63 4.63 1wezA2 HIS 45 HB2 -0.01 0.04 0.04 -0.04 3.26 3.29 1wezA2 HIS 45 HB3 -0.21 -0.01 0.19 -0.04 3.20 3.13 1wezA2 HIS 45 HD2 -0.13 -0.05 -0.17 -0.04 6.97 6.58 1wezA2 HIS 45 HE1 0.08 0.04 -0.10 -0.04 7.75 7.73 1wezA2 ILE 46 H -0.28 0.23 0.17 -0.55 8.25 7.82 1wezA2 ILE 46 HA -0.28 0.20 1.01 -0.75 4.18 4.36 1wezA2 ILE 46 HB -0.13 0.01 0.20 -0.04 1.89 1.93 1wezA2 ILE 46 HG12 -0.11 0.09 -0.28 -0.04 1.49 1.14 1wezA2 ILE 46 HG13 -0.07 -0.09 0.04 -0.04 1.21 1.05 1wezA2 ILE 46 HG23 -0.11 0.02 -0.07 -0.04 0.93 0.73 1wezA2 ILE 46 HD13 -0.10 -0.01 -0.09 -0.04 0.88 0.63 1wezA2 GLU 47 H -0.32 0.47 0.15 -0.55 8.60 8.36 1wezA2 GLU 47 HA -0.14 0.04 0.43 -0.75 4.29 3.87 1wezA2 GLU 47 HB2 -0.01 0.00 -0.09 -0.04 2.09 1.95 1wezA2 GLU 47 HB3 -0.03 -0.19 0.23 -0.04 1.99 1.96 1wezA2 GLU 47 HG2 0.06 -0.04 -0.17 -0.04 2.34 2.15 1wezA2 GLU 47 HG3 0.14 0.07 -0.03 -0.04 2.34 2.48 1wezA2 ILE 48 H 0.00 0.19 0.30 -0.55 8.25 8.19 1wezA2 ILE 48 HA -0.01 0.09 0.84 -0.75 4.18 4.35 1wezA2 ILE 48 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 1wezA2 ILE 48 HG12 -0.06 0.26 -0.07 -0.04 1.49 1.59 1wezA2 ILE 48 HG13 -0.02 -0.03 0.03 -0.04 1.21 1.14 1wezA2 ILE 48 HG23 0.01 0.02 -0.13 -0.04 0.93 0.79 1wezA2 ILE 48 HD13 -0.04 0.05 -0.15 -0.04 0.88 0.70 1wezA2 GLY 49 H 0.03 0.84 0.09 -0.55 8.43 8.84 1wezA2 GLY 49 HA2 0.03 0.08 0.41 -0.51 4.01 4.02 1wezA2 GLY 49 HA3 0.03 0.09 0.27 -0.51 4.01 3.89 1wezA2 PRO 50 HA 0.02 0.13 0.50 -0.51 4.44 4.58 1wezA2 PRO 50 HB2 0.02 0.03 0.22 -0.04 2.28 2.51 1wezA2 PRO 50 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 1wezA2 PRO 50 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 1wezA2 PRO 50 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1wezA2 PRO 50 HD2 0.02 0.10 0.11 -0.04 3.68 3.87 1wezA2 PRO 50 HD3 0.03 0.13 0.18 -0.04 3.65 3.94 1wezA2 ASP 51 H 0.02 0.55 0.02 -0.55 8.40 8.45 1wezA2 ASP 51 HA 0.02 0.06 0.34 -0.75 4.63 4.29 1wezA2 ASP 51 HB2 0.02 0.23 0.32 -0.04 2.71 3.24 1wezA2 ASP 51 HB3 0.03 -0.14 -0.35 -0.04 2.70 2.19 1wezA2 GLY 52 H 0.03 0.13 -0.09 -0.55 8.43 7.95 1wezA2 GLY 52 HA2 0.01 0.06 0.32 -0.51 4.01 3.90 1wezA2 GLY 52 HA3 0.02 0.15 0.57 -0.51 4.01 4.24 1wezA2 ARG 53 H 0.05 0.07 0.02 -0.55 8.46 8.04 1wezA2 ARG 53 HA 0.09 0.07 0.42 -0.75 4.34 4.17 1wezA2 ARG 53 HB2 0.07 -0.05 0.06 -0.04 1.90 1.94 1wezA2 ARG 53 HB3 0.18 0.14 0.04 -0.04 1.80 2.12 1wezA2 ARG 53 HG2 0.15 0.02 0.03 -0.04 1.67 1.83 1wezA2 ARG 53 HG3 0.07 -0.04 0.02 -0.04 1.67 1.68 1wezA2 ARG 53 HD2 0.04 0.02 0.00 -0.04 3.22 3.24 1wezA2 ARG 53 HD3 0.13 0.02 0.02 -0.04 3.22 3.36 1wezA2 VAL 54 H 0.07 0.11 0.24 -0.55 8.24 8.11 1wezA2 VAL 54 HA 0.00 0.17 0.64 -0.75 4.13 4.18 1wezA2 VAL 54 HB -0.01 -0.10 0.10 -0.04 2.12 2.07 1wezA2 VAL 54 HG13 -0.07 0.03 0.06 -0.04 0.97 0.95 1wezA2 VAL 54 HG23 0.05 0.01 0.08 -0.04 0.95 1.05 1wezA2 THR 55 H 0.01 0.54 0.32 -0.55 8.28 8.60 1wezA2 THR 55 HA 0.04 0.18 0.71 -0.75 4.39 4.57 1wezA2 THR 55 HB 0.04 0.02 0.05 -0.04 4.32 4.39 1wezA2 THR 55 HG23 0.03 0.08 -0.33 -0.04 1.22 0.96 1wezA2 GLY 56 H 0.00 0.12 0.10 -0.55 8.43 8.10 1wezA2 GLY 56 HA2 -0.00 0.11 0.22 -0.51 4.01 3.83 1wezA2 GLY 56 HA3 0.02 0.20 0.85 -0.51 4.01 4.57 1wezA2 GLU 57 H -0.00 0.01 0.11 -0.55 8.60 8.16 1wezA2 GLU 57 HA 0.01 0.35 0.91 -0.75 4.29 4.81 1wezA2 GLU 57 HB2 0.04 -0.11 0.07 -0.04 2.09 2.06 1wezA2 GLU 57 HB3 0.00 0.05 0.13 -0.04 1.99 2.13 1wezA2 GLU 57 HG2 0.11 0.04 0.15 -0.04 2.34 2.60 1wezA2 GLU 57 HG3 0.07 -0.05 -0.14 -0.04 2.34 2.19 1wezA2 ALA 58 H -0.16 0.55 0.38 -0.55 8.40 8.63 1wezA2 ALA 58 HA -0.17 0.10 0.72 -0.75 4.34 4.23 1wezA2 ALA 58 HB3 -0.07 0.00 -0.11 -0.04 1.41 1.19 1wezA2 ASP 59 H -0.08 0.43 0.32 -0.55 8.40 8.52 1wezA2 ASP 59 HA -0.24 0.23 1.18 -0.75 4.63 5.05 1wezA2 ASP 59 HB2 -0.17 -0.08 0.05 -0.04 2.71 2.47 1wezA2 ASP 59 HB3 -0.35 -0.04 0.03 -0.04 2.70 2.30 1wezA2 VAL 60 H -0.15 0.83 0.39 -0.55 8.24 8.76 1wezA2 VAL 60 HA -0.31 0.24 1.15 -0.75 4.13 4.45 1wezA2 VAL 60 HB -0.43 -0.07 0.13 -0.04 2.12 1.72 1wezA2 VAL 60 HG13 -0.89 -0.00 -0.06 -0.04 0.97 -0.03 1wezA2 VAL 60 HG23 0.09 0.03 -0.21 -0.04 0.95 0.82 1wezA2 GLU 61 H -0.42 0.36 0.30 -0.55 8.60 8.30 1wezA2 GLU 61 HA -0.22 0.30 1.21 -0.75 4.29 4.83 1wezA2 GLU 61 HB2 -0.14 0.02 0.09 -0.04 2.09 2.03 1wezA2 GLU 61 HB3 -0.08 -0.06 -0.04 -0.04 1.99 1.77 1wezA2 GLU 61 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.26 1wezA2 GLU 61 HG3 -0.06 0.22 0.17 -0.04 2.34 2.63 1wezA2 PHE 62 H 0.06 0.71 0.30 -0.55 8.34 8.85 1wezA2 PHE 62 HA -0.01 0.04 1.05 -0.75 4.62 4.94 1wezA2 PHE 62 HB2 0.03 0.14 -0.05 -0.04 3.15 3.23 1wezA2 PHE 62 HB3 -0.02 -0.17 -0.06 -0.04 3.06 2.77 1wezA2 PHE 62 HD2 -0.07 0.00 -0.19 -0.04 7.28 6.99 1wezA2 PHE 62 HE2 -0.26 -0.01 -0.19 -0.04 7.38 6.87 1wezA2 PHE 62 HZ -0.85 0.06 -0.09 -0.04 7.32 6.39 1wezA2 ALA 63 H 0.19 0.14 0.21 -0.55 8.40 8.39 1wezA2 ALA 63 HA 0.13 0.12 0.51 -0.75 4.34 4.35 1wezA2 ALA 63 HB3 0.08 0.01 0.13 -0.04 1.41 1.60 1wezA2 THR 64 H 0.05 -0.00 0.01 -0.55 8.28 7.80 1wezA2 THR 64 HA -0.14 0.29 0.91 -0.75 4.39 4.69 1wezA2 THR 64 HB -0.13 -0.07 0.21 -0.04 4.32 4.28 1wezA2 THR 64 HG23 0.00 0.03 -0.13 -0.04 1.22 1.09 1wezA2 HIS 65 H -0.45 0.16 0.19 -0.55 8.41 7.77 1wezA2 HIS 65 HA -0.32 0.24 0.68 -0.75 4.63 4.47 1wezA2 HIS 65 HB2 -0.44 -0.00 0.12 -0.04 3.26 2.90 1wezA2 HIS 65 HB3 -0.22 0.03 0.14 -0.04 3.20 3.11 1wezA2 HIS 65 HD2 -0.02 0.04 -0.06 -0.04 6.97 6.89 1wezA2 HIS 65 HE1 0.05 0.08 -0.12 -0.04 7.75 7.72 1wezA2 GLU 66 H -0.18 0.09 0.09 -0.55 8.60 8.06 1wezA2 GLU 66 HA -0.26 0.11 0.36 -0.75 4.29 3.75 1wezA2 GLU 66 HB2 -0.12 -0.06 0.15 -0.04 2.09 2.01 1wezA2 GLU 66 HB3 -0.14 0.12 -0.05 -0.04 1.99 1.88 1wezA2 GLU 66 HG2 -0.09 -0.03 0.07 -0.04 2.34 2.25 1wezA2 GLU 66 HG3 -0.08 0.07 0.03 -0.04 2.34 2.33 1wezA2 ASP 67 H -0.23 0.02 -0.33 -0.55 8.40 7.31 1wezA2 ASP 67 HA -0.36 0.14 0.26 -0.75 4.63 3.92 1wezA2 ASP 67 HB2 -0.17 -0.17 -0.02 -0.04 2.71 2.31 1wezA2 ASP 67 HB3 -0.62 0.10 -0.14 -0.04 2.70 2.00 1wezA2 ALA 68 H -0.43 0.19 -0.94 -0.55 8.40 6.68 1wezA2 ALA 68 HA -0.83 0.11 0.41 -0.75 4.34 3.27 1wezA2 ALA 68 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 1wezA2 VAL 69 H -0.47 0.43 0.11 -0.55 8.24 7.76 1wezA2 VAL 69 HA -0.16 0.04 0.34 -0.75 4.13 3.59 1wezA2 VAL 69 HB -0.31 -0.00 0.12 -0.04 2.12 1.89 1wezA2 VAL 69 HG13 -0.11 0.01 -0.11 -0.04 0.97 0.71 1wezA2 VAL 69 HG23 -0.48 -0.01 -0.02 -0.04 0.95 0.40 1wezA2 ALA 70 H -0.28 0.74 -0.18 -0.55 8.40 8.14 1wezA2 ALA 70 HA -0.12 0.01 0.32 -0.75 4.34 3.80 1wezA2 ALA 70 HB3 -0.18 -0.01 -0.00 -0.04 1.41 1.17 1wezA2 ALA 71 H -0.35 0.26 -0.57 -0.55 8.40 7.19 1wezA2 ALA 71 HA 0.13 0.20 0.54 -0.75 4.34 4.46 1wezA2 ALA 71 HB3 -0.33 -0.00 0.09 -0.04 1.41 1.12 1wezA2 MET 72 H -0.08 0.34 -0.31 -0.55 8.47 7.87 1wezA2 MET 72 HA 0.09 0.03 0.39 -0.75 4.52 4.27 1wezA2 MET 72 HB2 -0.05 0.13 0.17 -0.04 2.15 2.36 1wezA2 MET 72 HB3 0.00 -0.08 0.10 -0.04 2.03 2.02 1wezA2 MET 72 HG2 0.01 0.24 -0.23 -0.04 2.63 2.60 1wezA2 MET 72 HG3 0.03 -0.14 -0.11 -0.04 2.56 2.30 1wezA2 MET 72 HE3 0.03 0.01 -0.09 -0.04 2.10 2.02 1wezA2 ALA 73 H -0.03 0.32 -0.86 -0.55 8.40 7.29 1wezA2 ALA 73 HA -0.04 0.02 0.53 -0.75 4.34 4.10 1wezA2 ALA 73 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1wezA2 LYS 74 H -0.06 0.39 -0.41 -0.55 8.42 7.79 1wezA2 LYS 74 HA -0.14 0.13 0.76 -0.75 4.32 4.31 1wezA2 LYS 74 HB2 -0.58 0.10 0.13 -0.04 1.87 1.48 1wezA2 LYS 74 HB3 -0.97 -0.07 0.17 -0.04 1.79 0.88 1wezA2 LYS 74 HG2 -0.17 -0.10 -0.17 -0.04 1.46 0.98 1wezA2 LYS 74 HG3 -0.41 0.35 0.07 -0.04 1.46 1.43 1wezA2 LYS 74 HD2 -0.17 -0.09 0.00 -0.04 1.69 1.39 1wezA2 LYS 74 HD3 -0.11 -0.04 -0.13 -0.04 1.68 1.36 1wezA2 LYS 74 HE2 -0.23 0.22 -0.00 -0.04 2.99 2.93 1wezA2 LYS 74 HE3 -0.06 -0.10 -0.03 -0.04 2.99 2.76 1wezA2 ASP 75 H -0.03 0.27 -0.64 -0.55 8.40 7.44 1wezA2 ASP 75 HA 0.01 0.06 0.51 -0.75 4.63 4.46 1wezA2 ASP 75 HB2 -0.04 -0.06 0.11 -0.04 2.71 2.67 1wezA2 ASP 75 HB3 -0.01 0.17 0.13 -0.04 2.70 2.96 1wezA2 LYS 76 H 0.05 0.35 0.24 -0.55 8.42 8.51 1wezA2 LYS 76 HA 0.06 0.07 0.32 -0.75 4.32 4.02 1wezA2 LYS 76 HB2 0.01 0.17 0.34 -0.04 1.87 2.35 1wezA2 LYS 76 HB3 -0.01 -0.10 0.05 -0.04 1.79 1.69 1wezA2 LYS 76 HG2 -0.03 -0.20 -0.61 -0.04 1.46 0.57 1wezA2 LYS 76 HG3 -0.03 0.08 -0.23 -0.04 1.46 1.25 1wezA2 LYS 76 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.51 1wezA2 LYS 76 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 1wezA2 LYS 76 HE2 -0.01 0.08 -0.04 -0.04 2.99 2.98 1wezA2 LYS 76 HE3 -0.07 -0.08 -0.01 -0.04 2.99 2.80 1wezA2 ALA 77 H 0.06 0.17 -1.20 -0.55 8.40 6.88 1wezA2 ALA 77 HA 0.12 -0.07 0.24 -0.75 4.34 3.88 1wezA2 ALA 77 HB3 0.06 -0.00 -0.11 -0.04 1.41 1.32 1wezA2 ASN 78 H 0.13 0.06 0.09 -0.55 8.53 8.26 1wezA2 ASN 78 HA -0.05 0.23 0.64 -0.75 4.76 4.82 1wezA2 ASN 78 HB2 -0.15 -0.02 -0.02 -0.04 2.88 2.64 1wezA2 ASN 78 HB3 -0.06 0.02 0.04 -0.04 2.79 2.75 1wezA2 ASN 78 HD21 -1.44 0.03 -0.32 -0.04 7.03 5.26 1wezA2 ASN 78 HD22 -0.61 0.03 -0.97 -0.04 7.74 6.15 1wezA2 MET 79 H -0.22 0.23 0.29 -0.55 8.47 8.22 1wezA2 MET 79 HA -0.06 0.13 0.31 -0.75 4.52 4.15 1wezA2 MET 79 HB2 -1.62 0.13 0.15 -0.04 2.15 0.77 1wezA2 MET 79 HB3 -0.56 -0.26 0.20 -0.04 2.03 1.37 1wezA2 MET 79 HG2 -0.35 0.04 -0.21 -0.04 2.63 2.07 1wezA2 MET 79 HG3 -1.30 0.07 -0.05 -0.04 2.56 1.25 1wezA2 MET 79 HE3 -0.53 0.02 -0.13 -0.04 2.10 1.42 1wezA2 GLN 80 H -0.29 -0.06 0.03 -0.55 8.47 7.60 1wezA2 GLN 80 HA -0.07 0.31 0.92 -0.75 4.36 4.76 1wezA2 GLN 80 HB2 -0.27 -0.14 0.13 -0.04 2.15 1.82 1wezA2 GLN 80 HB3 -0.01 0.02 0.01 -0.04 2.02 2.00 1wezA2 GLN 80 HG2 -0.09 0.12 -0.13 -0.04 2.40 2.26 1wezA2 GLN 80 HG3 -0.13 -0.02 -0.08 -0.04 2.39 2.13 1wezA2 GLN 80 HE21 -0.04 0.28 0.06 -0.04 6.97 7.23 1wezA2 GLN 80 HE22 0.01 -0.04 0.03 -0.04 7.69 7.64 1wezA2 HIS 81 H -0.47 -0.04 0.13 -0.55 8.41 7.49 1wezA2 HIS 81 HA -0.15 0.27 0.66 -0.75 4.63 4.66 1wezA2 HIS 81 HB2 -0.08 0.02 0.16 -0.04 3.26 3.32 1wezA2 HIS 81 HB3 -0.07 0.10 -0.13 -0.04 3.20 3.06 1wezA2 HIS 81 HD2 -0.05 0.04 -0.13 -0.04 6.97 6.78 1wezA2 HIS 81 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 1wezA2 ARG 82 H -0.34 0.00 0.12 -0.55 8.46 7.69 1wezA2 ARG 82 HA -0.30 0.26 0.91 -0.75 4.34 4.45 1wezA2 ARG 82 HB2 -0.23 0.01 -0.13 -0.04 1.90 1.51 1wezA2 ARG 82 HB3 -0.12 0.11 -0.03 -0.04 1.80 1.71 1wezA2 ARG 82 HG2 -0.76 -0.29 -0.39 -0.04 1.67 0.19 1wezA2 ARG 82 HG3 -0.30 -0.08 -0.12 -0.04 1.67 1.13 1wezA2 ARG 82 HD2 -0.04 0.05 -0.02 -0.04 3.22 3.17 1wezA2 ARG 82 HD3 0.04 0.34 -0.19 -0.04 3.22 3.37 1wezA2 TYR 83 H -0.04 0.14 0.11 -0.55 8.29 7.95 1wezA2 TYR 83 HA -0.02 0.25 0.77 -0.75 4.56 4.81 1wezA2 TYR 83 HB2 -0.01 -0.07 0.23 -0.04 3.06 3.17 1wezA2 TYR 83 HB3 -0.00 0.09 0.05 -0.04 2.98 3.08 1wezA2 TYR 83 HD2 0.00 0.15 -0.00 -0.04 7.15 7.26 1wezA2 TYR 83 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1wezA2 VAL 84 H 0.03 0.22 0.18 -0.55 8.24 8.12 1wezA2 VAL 84 HA 0.03 0.31 0.90 -0.75 4.13 4.62 1wezA2 VAL 84 HB -0.02 -0.05 -0.19 -0.04 2.12 1.82 1wezA2 VAL 84 HG13 -0.21 0.00 0.06 -0.04 0.97 0.78 1wezA2 VAL 84 HG23 0.07 0.01 -0.07 -0.04 0.95 0.92 1wezA2 GLU 85 H 0.07 0.87 0.44 -0.55 8.60 9.44 1wezA2 GLU 85 HA -0.05 0.09 0.79 -0.75 4.29 4.37 1wezA2 GLU 85 HB2 0.06 0.03 0.10 -0.04 2.09 2.24 1wezA2 GLU 85 HB3 -0.21 -0.05 -0.08 -0.04 1.99 1.60 1wezA2 GLU 85 HG2 -0.22 -0.01 0.07 -0.04 2.34 2.14 1wezA2 GLU 85 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.28 1wezA2 LEU 86 H -0.25 0.20 0.22 -0.55 8.37 7.99 1wezA2 LEU 86 HA 0.10 0.37 0.97 -0.75 4.35 5.03 1wezA2 LEU 86 HB2 0.01 -0.10 0.08 -0.04 1.64 1.59 1wezA2 LEU 86 HB3 0.12 -0.01 -0.06 -0.04 1.64 1.65 1wezA2 LEU 86 HG 0.13 -0.01 -0.39 -0.04 1.64 1.33 1wezA2 LEU 86 HD13 0.12 -0.01 -0.36 -0.04 0.93 0.65 1wezA2 LEU 86 HD23 0.31 0.07 0.02 -0.04 0.89 1.25 1wezA2 PHE 87 H 0.34 0.41 0.16 -0.55 8.34 8.69 1wezA2 PHE 87 HA 0.08 0.18 1.01 -0.75 4.62 5.13 1wezA2 PHE 87 HB2 0.12 -0.10 0.16 -0.04 3.15 3.28 1wezA2 PHE 87 HB3 0.06 0.06 -0.03 -0.04 3.06 3.11 1wezA2 PHE 87 HD2 0.11 0.04 -0.17 -0.04 7.28 7.21 1wezA2 PHE 87 HE2 0.08 -0.00 -0.17 -0.04 7.38 7.25 1wezA2 PHE 87 HZ 0.06 -0.00 -0.11 -0.04 7.32 7.23 1wezA2 LEU 88 H 0.12 0.18 0.11 -0.55 8.37 8.23 1wezA2 LEU 88 HA 0.15 0.09 0.55 -0.75 4.35 4.38 1wezA2 LEU 88 HB2 0.08 0.05 0.07 -0.04 1.64 1.80 1wezA2 LEU 88 HB3 0.10 -0.00 0.18 -0.04 1.64 1.87 1wezA2 LEU 88 HG 0.19 -0.03 -0.18 -0.04 1.64 1.58 1wezA2 LEU 88 HD13 0.16 -0.01 -0.16 -0.04 0.93 0.88 1wezA2 LEU 88 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.88 1wezA2 ASN 89 H 0.16 0.58 0.45 -0.55 8.53 9.17 1wezA2 ASN 89 HA 0.09 0.14 1.07 -0.75 4.76 5.31 1wezA2 ASN 89 HB2 0.11 0.08 0.16 -0.04 2.88 3.18 1wezA2 ASN 89 HB3 0.06 0.01 0.09 -0.04 2.79 2.91 1wezA2 ASN 89 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.96 1wezA2 ASN 89 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.58 1wezA2 SER 90 H 0.06 0.28 0.16 -0.55 8.46 8.40 1wezA2 SER 90 HA 0.05 0.47 0.64 -0.75 4.49 4.90 1wezA2 SER 90 HB2 0.36 -0.01 0.05 -0.04 3.95 4.31 1wezA2 SER 90 HB3 0.14 0.02 -0.14 -0.04 3.93 3.91 1wezA2 THR 91 H -0.13 -0.06 0.00 -0.55 8.28 7.55 1wezA2 THR 91 HA -0.06 0.28 0.91 -0.75 4.39 4.77 1wezA2 THR 91 HB -0.16 -0.12 0.05 -0.04 4.32 4.05 1wezA2 THR 91 HG23 -0.05 0.02 -0.20 -0.04 1.22 0.95 1wezA2 ALA 92 H -0.02 -0.08 0.06 -0.55 8.40 7.80 1wezA2 ALA 92 HA 0.06 -0.05 0.38 -0.75 4.34 3.98 1wezA2 ALA 92 HB3 -0.11 0.02 -0.16 -0.04 1.41 1.11 1wezA2 GLY 93 H -0.02 0.38 0.27 -0.55 8.43 8.51 1wezA2 GLY 93 HA2 -0.01 0.02 0.32 -0.51 4.01 3.84 1wezA2 GLY 93 HA3 0.00 0.02 0.50 -0.51 4.01 4.02 1wezA2 THR 94 H 0.00 0.22 0.10 -0.55 8.28 8.05 1wezA2 THR 94 HA -0.00 0.08 0.57 -0.75 4.39 4.28 1wezA2 THR 94 HB -0.00 0.16 -0.24 -0.04 4.32 4.20 1wezA2 THR 94 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1wezA2 SER 95 H 0.00 0.33 0.22 -0.55 8.46 8.46 1wezA2 SER 95 HA 0.00 0.13 0.74 -0.75 4.49 4.62 1wezA2 SER 95 HB2 0.00 -0.09 -0.15 -0.04 3.95 3.67 1wezA2 SER 95 HB3 0.01 0.10 -0.04 -0.04 3.93 3.96 1wezA2 GLY 96 H 0.00 0.13 0.04 -0.55 8.43 8.06 1wezA2 GLY 96 HA2 0.00 0.17 0.61 -0.51 4.01 4.29 1wezA2 GLY 96 HA3 0.00 -0.07 0.37 -0.51 4.01 3.81 1wezA2 SER 97 H 0.00 0.07 0.09 -0.55 8.46 8.08 1wezA2 SER 97 HA 0.00 -0.01 0.44 -0.75 4.49 4.16 1wezA2 SER 97 HB2 0.00 -0.10 -0.18 -0.04 3.95 3.63 1wezA2 SER 97 HB3 0.00 0.17 0.17 -0.04 3.93 4.23 1wezA2 GLY 98 H 0.00 0.22 0.19 -0.55 8.43 8.29 1wezA2 GLY 98 HA2 0.00 0.19 0.73 -0.51 4.01 4.42 1wezA2 GLY 98 HA3 0.00 0.03 0.27 -0.51 4.01 3.81 1wezA2 PRO 99 HA 0.00 0.12 0.50 -0.51 4.44 4.56 1wezA2 PRO 99 HB2 0.00 -0.02 -0.00 -0.04 2.28 2.22 1wezA2 PRO 99 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1wezA2 PRO 99 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 1wezA2 PRO 99 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1wezA2 PRO 99 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 1wezA2 PRO 99 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 1wezA2 SER 100 H 0.00 0.17 0.05 -0.55 8.46 8.14 1wezA2 SER 100 HA 0.00 0.13 0.79 -0.75 4.49 4.66 1wezA2 SER 100 HB2 0.00 -0.04 0.08 -0.04 3.95 3.96 1wezA2 SER 100 HB3 0.00 0.07 0.01 -0.04 3.93 3.98 1wezA2 SER 101 H 0.00 0.14 0.06 -0.55 8.46 8.11 1wezA2 SER 101 HA 0.00 -0.01 0.35 -0.75 4.49 4.08 1wezA2 SER 101 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1wezA2 SER 101 HB3 0.00 0.01 0.11 -0.04 3.93 4.01 1wezA2 GLY 102 H 0.00 0.08 0.11 -0.55 8.43 8.08 1wezA2 GLY 102 HA2 0.00 0.02 0.21 -0.51 4.01 3.73 1wezA2 GLY 102 HA3 0.00 0.18 0.48 -0.51 4.01 4.16