============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 11 1.000 -7.699 1.153 -1.190 -99.200 -91.000 HIS 12 0.900 -5.438 10.326 -2.045 -99.200 -91.000 PHE 20 1.000 3.422 3.542 -1.272 -99.200 -91.000 TYR 22 0.840 12.764 -1.786 1.028 -99.200 -91.000 TYR 29 0.840 8.025 -0.817 -0.598 -99.200 -91.000 PHE 30 1.000 8.415 4.936 5.875 -99.200 -91.000 TYR 31 0.840 2.215 8.160 -2.302 -99.200 -91.000 PHE 39 1.000 -1.372 7.294 2.681 -99.200 -91.000 TYR 66 0.840 2.423 -5.315 -5.051 -99.200 -91.000 PHE 71 1.000 6.225 -6.149 -3.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wgeA17 GLY 1 HA2 0.01 -0.01 0.16 -0.51 4.01 3.66 1wgeA17 GLY 1 HA3 0.01 -0.07 0.11 -0.51 4.01 3.54 1wgeA17 SER 2 H 0.01 0.11 0.03 -0.55 8.46 8.07 1wgeA17 SER 2 HA 0.00 -0.07 0.29 -0.75 4.49 3.96 1wgeA17 SER 2 HB2 0.01 0.01 0.07 -0.04 3.95 3.99 1wgeA17 SER 2 HB3 0.01 0.04 -0.18 -0.04 3.93 3.76 1wgeA17 SER 3 H 0.00 -0.02 0.13 -0.55 8.46 8.03 1wgeA17 SER 3 HA 0.00 0.25 0.66 -0.75 4.49 4.65 1wgeA17 SER 3 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 1wgeA17 SER 3 HB3 0.00 -0.12 0.13 -0.04 3.93 3.90 1wgeA17 GLY 4 H 0.00 -0.04 0.02 -0.55 8.43 7.86 1wgeA17 GLY 4 HA2 0.00 0.11 0.40 -0.51 4.01 4.01 1wgeA17 GLY 4 HA3 0.00 -0.06 0.35 -0.51 4.01 3.80 1wgeA17 SER 5 H 0.00 0.05 -0.03 -0.55 8.46 7.93 1wgeA17 SER 5 HA 0.00 0.22 0.63 -0.75 4.49 4.59 1wgeA17 SER 5 HB2 0.01 0.04 -0.05 -0.04 3.95 3.91 1wgeA17 SER 5 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 1wgeA17 SER 6 H 0.00 0.39 -0.13 -0.55 8.46 8.18 1wgeA17 SER 6 HA 0.01 -0.04 0.52 -0.75 4.49 4.23 1wgeA17 SER 6 HB2 0.01 0.27 -0.12 -0.04 3.95 4.07 1wgeA17 SER 6 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 1wgeA17 GLY 7 H 0.01 0.13 0.10 -0.55 8.43 8.13 1wgeA17 GLY 7 HA2 0.02 -0.07 0.38 -0.51 4.01 3.84 1wgeA17 GLY 7 HA3 0.02 0.09 0.31 -0.51 4.01 3.93 1wgeA17 MET 8 H 0.03 0.11 0.09 -0.55 8.47 8.16 1wgeA17 MET 8 HA 0.01 0.20 0.81 -0.75 4.52 4.79 1wgeA17 MET 8 HB2 0.03 -0.03 0.06 -0.04 2.15 2.17 1wgeA17 MET 8 HB3 0.02 0.04 -0.14 -0.04 2.03 1.91 1wgeA17 MET 8 HG2 0.01 -0.00 -0.07 -0.04 2.63 2.53 1wgeA17 MET 8 HG3 0.01 0.07 -0.11 -0.04 2.56 2.48 1wgeA17 MET 8 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.06 1wgeA17 ALA 9 H 0.00 0.18 0.07 -0.55 8.40 8.11 1wgeA17 ALA 9 HA 0.08 0.09 0.45 -0.75 4.34 4.19 1wgeA17 ALA 9 HB3 -0.09 0.01 0.10 -0.04 1.41 1.39 1wgeA17 VAL 10 H 0.17 0.33 0.22 -0.55 8.24 8.41 1wgeA17 VAL 10 HA 0.11 0.15 0.95 -0.75 4.13 4.58 1wgeA17 VAL 10 HB 0.07 -0.02 -0.09 -0.04 2.12 2.03 1wgeA17 VAL 10 HG13 0.09 0.00 0.15 -0.04 0.97 1.17 1wgeA17 VAL 10 HG23 0.09 -0.00 -0.09 -0.04 0.95 0.91 1wgeA17 PHE 11 H 0.24 0.17 0.08 -0.55 8.34 8.27 1wgeA17 PHE 11 HA 0.04 0.39 0.99 -0.75 4.62 5.29 1wgeA17 PHE 11 HB2 -0.02 -0.00 0.02 -0.04 3.15 3.10 1wgeA17 PHE 11 HB3 -0.02 -0.16 0.06 -0.04 3.06 2.90 1wgeA17 PHE 11 HD2 -0.02 -0.17 -0.42 -0.04 7.28 6.63 1wgeA17 PHE 11 HE2 -0.03 0.06 -0.26 -0.04 7.38 7.12 1wgeA17 PHE 11 HZ -0.03 0.07 -0.16 -0.04 7.32 7.16 1wgeA17 HIS 12 H 0.09 0.31 0.27 -0.55 8.41 8.54 1wgeA17 HIS 12 HA 0.07 0.17 0.69 -0.75 4.63 4.81 1wgeA17 HIS 12 HB2 0.08 0.01 0.05 -0.04 3.26 3.36 1wgeA17 HIS 12 HB3 0.01 -0.04 0.09 -0.04 3.20 3.22 1wgeA17 HIS 12 HD2 0.07 0.02 0.02 -0.04 6.97 7.04 1wgeA17 HIS 12 HE1 0.13 0.01 -0.08 -0.04 7.75 7.76 1wgeA17 ASP 13 H 0.04 0.10 0.19 -0.55 8.40 8.19 1wgeA17 ASP 13 HA -0.09 0.12 0.38 -0.75 4.63 4.28 1wgeA17 ASP 13 HB2 -0.31 -0.07 -0.26 -0.04 2.71 2.03 1wgeA17 ASP 13 HB3 -0.10 0.01 -0.07 -0.04 2.70 2.50 1wgeA17 GLU 14 H -0.03 0.21 0.11 -0.55 8.60 8.35 1wgeA17 GLU 14 HA 0.02 0.17 1.00 -0.75 4.29 4.73 1wgeA17 GLU 14 HB2 -0.01 -0.00 0.20 -0.04 2.09 2.23 1wgeA17 GLU 14 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 1wgeA17 GLU 14 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1wgeA17 GLU 14 HG3 0.00 -0.07 -0.02 -0.04 2.34 2.21 1wgeA17 VAL 15 H -0.05 0.43 0.21 -0.55 8.24 8.27 1wgeA17 VAL 15 HA -0.00 0.16 0.93 -0.75 4.13 4.45 1wgeA17 VAL 15 HB -0.38 -0.01 -0.06 -0.04 2.12 1.62 1wgeA17 VAL 15 HG13 -0.06 -0.03 -0.08 -0.04 0.97 0.76 1wgeA17 VAL 15 HG23 -0.17 -0.00 -0.22 -0.04 0.95 0.52 1wgeA17 GLU 16 H 0.05 0.18 0.18 -0.55 8.60 8.47 1wgeA17 GLU 16 HA 0.05 0.12 0.78 -0.75 4.29 4.49 1wgeA17 GLU 16 HB2 0.08 -0.04 0.17 -0.04 2.09 2.26 1wgeA17 GLU 16 HB3 0.07 0.07 0.17 -0.04 1.99 2.26 1wgeA17 GLU 16 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 1wgeA17 GLU 16 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 1wgeA17 ILE 17 H 0.08 0.43 -0.02 -0.55 8.25 8.19 1wgeA17 ILE 17 HA 0.17 0.04 0.24 -0.75 4.18 3.87 1wgeA17 ILE 17 HB -0.13 0.00 -0.07 -0.04 1.89 1.65 1wgeA17 ILE 17 HG12 -0.17 0.02 -0.11 -0.04 1.49 1.20 1wgeA17 ILE 17 HG13 -0.12 0.05 -0.06 -0.04 1.21 1.04 1wgeA17 ILE 17 HG23 0.15 0.02 -0.05 -0.04 0.93 1.01 1wgeA17 ILE 17 HD13 -1.37 -0.01 -0.09 -0.04 0.88 -0.62 1wgeA17 GLU 18 H 0.13 0.03 -0.50 -0.55 8.60 7.72 1wgeA17 GLU 18 HA 0.15 0.05 0.31 -0.75 4.29 4.05 1wgeA17 GLU 18 HB2 0.10 -0.06 0.02 -0.04 2.09 2.12 1wgeA17 GLU 18 HB3 0.10 0.06 -0.02 -0.04 1.99 2.09 1wgeA17 GLU 18 HG2 0.10 -0.08 0.04 -0.04 2.34 2.36 1wgeA17 GLU 18 HG3 0.08 0.00 0.02 -0.04 2.34 2.40 1wgeA17 ASP 19 H 0.19 0.50 -0.29 -0.55 8.40 8.26 1wgeA17 ASP 19 HA 0.15 0.07 0.54 -0.75 4.63 4.63 1wgeA17 ASP 19 HB2 0.26 0.00 0.00 -0.04 2.71 2.93 1wgeA17 ASP 19 HB3 0.21 -0.02 0.05 -0.04 2.70 2.89 1wgeA17 PHE 20 H 0.42 0.07 -0.19 -0.55 8.34 8.09 1wgeA17 PHE 20 HA 0.38 0.17 0.46 -0.75 4.62 4.87 1wgeA17 PHE 20 HB2 0.07 0.11 0.14 -0.04 3.15 3.44 1wgeA17 PHE 20 HB3 0.37 -0.14 -0.08 -0.04 3.06 3.17 1wgeA17 PHE 20 HD2 0.09 -0.05 -0.30 -0.04 7.28 6.98 1wgeA17 PHE 20 HE2 -0.13 -0.01 -0.37 -0.04 7.38 6.83 1wgeA17 PHE 20 HZ -0.35 -0.03 -0.24 -0.04 7.32 6.66 1wgeA17 GLN 21 H 0.47 0.42 0.33 -0.55 8.47 9.14 1wgeA17 GLN 21 HA 0.29 0.21 0.92 -0.75 4.36 5.02 1wgeA17 GLN 21 HB2 0.20 0.07 0.05 -0.04 2.15 2.42 1wgeA17 GLN 21 HB3 0.32 -0.08 0.11 -0.04 2.02 2.33 1wgeA17 GLN 21 HG2 0.10 -0.05 -0.06 -0.04 2.40 2.35 1wgeA17 GLN 21 HG3 0.16 0.05 -0.04 -0.04 2.39 2.52 1wgeA17 GLN 21 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 1wgeA17 GLN 21 HE22 0.05 -0.00 0.00 -0.04 7.69 7.70 1wgeA17 TYR 22 H 0.31 0.24 0.10 -0.55 8.29 8.40 1wgeA17 TYR 22 HA -0.32 0.10 0.48 -0.75 4.56 4.07 1wgeA17 TYR 22 HB2 -0.24 0.04 -0.04 -0.04 3.06 2.77 1wgeA17 TYR 22 HB3 -0.04 0.02 0.07 -0.04 2.98 3.00 1wgeA17 TYR 22 HD2 -0.80 -0.02 -0.24 -0.04 7.15 6.05 1wgeA17 TYR 22 HE2 -0.15 0.01 -0.11 -0.04 6.85 6.56 1wgeA17 ASP 23 H -0.61 0.41 0.09 -0.55 8.40 7.75 1wgeA17 ASP 23 HA -0.04 0.19 0.97 -0.75 4.63 4.99 1wgeA17 ASP 23 HB2 0.30 0.17 -0.02 -0.04 2.71 3.12 1wgeA17 ASP 23 HB3 0.07 -0.12 0.18 -0.04 2.70 2.79 1wgeA17 GLU 24 H -0.01 0.30 0.05 -0.55 8.60 8.38 1wgeA17 GLU 24 HA -0.04 0.05 0.35 -0.75 4.29 3.89 1wgeA17 GLU 24 HB2 0.06 0.10 -0.01 -0.04 2.09 2.20 1wgeA17 GLU 24 HB3 0.17 0.04 0.08 -0.04 1.99 2.23 1wgeA17 GLU 24 HG2 0.05 0.01 0.09 -0.04 2.34 2.45 1wgeA17 GLU 24 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.25 1wgeA17 ASP 25 H -0.04 0.03 -0.37 -0.55 8.40 7.47 1wgeA17 ASP 25 HA -0.01 0.07 0.33 -0.75 4.63 4.27 1wgeA17 ASP 25 HB2 -0.00 -0.06 0.02 -0.04 2.71 2.63 1wgeA17 ASP 25 HB3 -0.00 0.06 -0.03 -0.04 2.70 2.69 1wgeA17 SER 26 H -0.08 0.24 -0.26 -0.55 8.46 7.82 1wgeA17 SER 26 HA -0.04 0.23 0.83 -0.75 4.49 4.77 1wgeA17 SER 26 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.88 1wgeA17 SER 26 HB3 -0.03 -0.03 0.16 -0.04 3.93 3.99 1wgeA17 GLU 27 H -0.18 0.41 -0.10 -0.55 8.60 8.18 1wgeA17 GLU 27 HA -0.68 -0.04 0.21 -0.75 4.29 3.03 1wgeA17 GLU 27 HB2 -0.04 0.03 -0.00 -0.04 2.09 2.04 1wgeA17 GLU 27 HB3 0.06 -0.07 0.18 -0.04 1.99 2.12 1wgeA17 GLU 27 HG2 0.13 -0.02 0.06 -0.04 2.34 2.47 1wgeA17 GLU 27 HG3 -0.02 0.19 0.03 -0.04 2.34 2.50 1wgeA17 THR 28 H -0.46 0.26 -0.17 -0.55 8.28 7.36 1wgeA17 THR 28 HA -0.21 0.02 0.98 -0.75 4.39 4.42 1wgeA17 THR 28 HB -0.27 -0.03 -0.03 -0.04 4.32 3.94 1wgeA17 THR 28 HG23 -0.37 0.05 -0.21 -0.04 1.22 0.64 1wgeA17 TYR 29 H -0.02 0.42 0.17 -0.55 8.29 8.31 1wgeA17 TYR 29 HA 0.05 0.33 0.58 -0.75 4.56 4.77 1wgeA17 TYR 29 HB2 -0.16 -0.00 0.03 -0.04 3.06 2.90 1wgeA17 TYR 29 HB3 0.29 -0.01 -0.06 -0.04 2.98 3.16 1wgeA17 TYR 29 HD2 0.13 0.11 -0.21 -0.04 7.15 7.14 1wgeA17 TYR 29 HE2 0.21 0.03 -0.09 -0.04 6.85 6.95 1wgeA17 PHE 30 H 0.58 0.11 0.26 -0.55 8.34 8.74 1wgeA17 PHE 30 HA 0.33 0.37 0.72 -0.75 4.62 5.28 1wgeA17 PHE 30 HB2 0.13 -0.02 0.06 -0.04 3.15 3.28 1wgeA17 PHE 30 HB3 0.11 -0.03 0.02 -0.04 3.06 3.12 1wgeA17 PHE 30 HD2 0.07 0.18 -0.01 -0.04 7.28 7.47 1wgeA17 PHE 30 HE2 -0.01 -0.06 -0.02 -0.04 7.38 7.25 1wgeA17 PHE 30 HZ -0.01 -0.06 -0.04 -0.04 7.32 7.16 1wgeA17 TYR 31 H 0.42 0.40 0.03 -0.55 8.29 8.59 1wgeA17 TYR 31 HA -0.10 0.20 0.55 -0.75 4.56 4.47 1wgeA17 TYR 31 HB2 -1.28 0.00 -0.43 -0.04 3.06 1.31 1wgeA17 TYR 31 HB3 0.11 -0.11 -0.17 -0.04 2.98 2.77 1wgeA17 TYR 31 HD2 -0.32 -0.00 -0.24 -0.04 7.15 6.54 1wgeA17 TYR 31 HE2 -0.06 -0.01 -0.10 -0.04 6.85 6.64 1wgeA17 PRO 32 HA -0.09 0.05 0.46 -0.51 4.44 4.36 1wgeA17 PRO 32 HB2 -0.16 0.06 -0.04 -0.04 2.28 2.10 1wgeA17 PRO 32 HB3 -0.16 0.04 0.06 -0.04 2.02 1.92 1wgeA17 PRO 32 HG2 -0.68 0.02 0.10 -0.04 2.03 1.42 1wgeA17 PRO 32 HG3 -0.39 0.07 0.05 -0.04 2.03 1.73 1wgeA17 PRO 32 HD2 -1.99 0.09 0.14 -0.04 3.68 1.88 1wgeA17 PRO 32 HD3 -0.41 0.17 0.10 -0.04 3.65 3.47 1wgeA17 CYS 33 H -0.12 0.22 0.18 -0.55 8.50 8.23 1wgeA17 CYS 33 HA 0.11 0.18 0.65 -0.75 4.58 4.77 1wgeA17 CYS 33 HB2 -0.87 0.05 0.26 -0.04 2.97 2.37 1wgeA17 CYS 33 HB3 -0.33 -0.17 0.09 -0.04 2.97 2.52 1wgeA17 PRO 34 HA -0.04 0.13 0.31 -0.51 4.44 4.34 1wgeA17 PRO 34 HB2 -0.04 0.05 0.13 -0.04 2.28 2.38 1wgeA17 PRO 34 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1wgeA17 PRO 34 HG2 -0.20 0.01 -0.04 -0.04 2.03 1.76 1wgeA17 PRO 34 HG3 -0.71 0.06 0.03 -0.04 2.03 1.37 1wgeA17 PRO 34 HD2 -0.03 0.01 0.17 -0.04 3.68 3.79 1wgeA17 PRO 34 HD3 0.00 0.25 0.19 -0.04 3.65 4.05 1wgeA17 CYS 35 H -0.12 -0.09 -1.19 -0.55 8.50 6.55 1wgeA17 CYS 35 HA -0.05 0.26 0.91 -0.75 4.58 4.95 1wgeA17 CYS 35 HB2 -0.06 0.07 0.03 -0.04 2.97 2.97 1wgeA17 CYS 35 HB3 -0.09 -0.03 -0.10 -0.04 2.97 2.71 1wgeA17 GLY 36 H -0.13 0.04 -0.09 -0.55 8.43 7.71 1wgeA17 GLY 36 HA2 -0.06 0.09 0.33 -0.51 4.01 3.86 1wgeA17 GLY 36 HA3 -0.07 0.08 0.53 -0.51 4.01 4.05 1wgeA17 ASP 37 H -0.10 0.06 0.05 -0.55 8.40 7.86 1wgeA17 ASP 37 HA -0.07 0.11 0.47 -0.75 4.63 4.39 1wgeA17 ASP 37 HB2 -0.11 -0.21 0.05 -0.04 2.71 2.40 1wgeA17 ASP 37 HB3 -0.06 0.14 -0.02 -0.04 2.70 2.72 1wgeA17 ASN 38 H -0.03 0.14 0.23 -0.55 8.53 8.32 1wgeA17 ASN 38 HA -0.08 -0.01 0.89 -0.75 4.76 4.81 1wgeA17 ASN 38 HB2 0.11 0.01 0.18 -0.04 2.88 3.13 1wgeA17 ASN 38 HB3 0.13 -0.04 -0.03 -0.04 2.79 2.82 1wgeA17 ASN 38 HD21 -0.07 -0.00 0.07 -0.04 7.03 7.00 1wgeA17 ASN 38 HD22 -0.07 0.03 0.03 -0.04 7.74 7.69 1wgeA17 PHE 39 H 0.02 0.37 0.26 -0.55 8.34 8.45 1wgeA17 PHE 39 HA 0.10 0.06 0.19 -0.75 4.62 4.21 1wgeA17 PHE 39 HB2 0.27 -0.07 -0.09 -0.04 3.15 3.21 1wgeA17 PHE 39 HB3 0.20 -0.06 -0.16 -0.04 3.06 3.00 1wgeA17 PHE 39 HD2 0.16 0.03 -0.47 -0.04 7.28 6.96 1wgeA17 PHE 39 HE2 0.03 0.06 -0.16 -0.04 7.38 7.27 1wgeA17 PHE 39 HZ -0.09 -0.03 -0.09 -0.04 7.32 7.07 1wgeA17 ALA 40 H 0.27 0.27 0.09 -0.55 8.40 8.49 1wgeA17 ALA 40 HA -0.08 0.34 0.67 -0.75 4.34 4.52 1wgeA17 ALA 40 HB3 0.00 0.03 0.02 -0.04 1.41 1.43 1wgeA17 ILE 41 H -0.08 0.39 0.08 -0.55 8.25 8.09 1wgeA17 ILE 41 HA -0.03 0.16 0.90 -0.75 4.18 4.46 1wgeA17 ILE 41 HB -0.08 0.04 -0.13 -0.04 1.89 1.68 1wgeA17 ILE 41 HG12 -0.09 0.02 -0.33 -0.04 1.49 1.05 1wgeA17 ILE 41 HG13 -0.07 0.07 0.06 -0.04 1.21 1.24 1wgeA17 ILE 41 HG23 -0.28 -0.02 -0.08 -0.04 0.93 0.52 1wgeA17 ILE 41 HD13 -0.20 -0.02 -0.21 -0.04 0.88 0.42 1wgeA17 THR 42 H -0.03 0.19 0.16 -0.55 8.28 8.05 1wgeA17 THR 42 HA -0.04 0.18 0.66 -0.75 4.39 4.43 1wgeA17 THR 42 HB -0.00 -0.01 0.14 -0.04 4.32 4.40 1wgeA17 THR 42 HG23 -0.04 0.06 0.09 -0.04 1.22 1.29 1wgeA17 LYS 43 H 0.05 0.67 0.46 -0.55 8.42 9.04 1wgeA17 LYS 43 HA 0.31 0.00 0.38 -0.75 4.32 4.26 1wgeA17 LYS 43 HB2 0.32 -0.02 0.11 -0.04 1.87 2.24 1wgeA17 LYS 43 HB3 0.13 0.09 0.20 -0.04 1.79 2.17 1wgeA17 LYS 43 HG2 0.25 -0.06 0.03 -0.04 1.46 1.63 1wgeA17 LYS 43 HG3 0.11 0.03 -0.01 -0.04 1.46 1.55 1wgeA17 LYS 43 HD2 0.08 -0.02 -0.14 -0.04 1.69 1.57 1wgeA17 LYS 43 HD3 0.10 -0.05 -0.66 -0.04 1.68 1.04 1wgeA17 LYS 43 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1wgeA17 LYS 43 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1wgeA17 GLU 44 H 0.05 0.12 -0.30 -0.55 8.60 7.92 1wgeA17 GLU 44 HA 0.06 0.11 0.36 -0.75 4.29 4.06 1wgeA17 GLU 44 HB2 0.03 0.04 0.09 -0.04 2.09 2.20 1wgeA17 GLU 44 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 1wgeA17 GLU 44 HG2 0.03 0.02 0.00 -0.04 2.34 2.35 1wgeA17 GLU 44 HG3 0.02 0.02 -0.01 -0.04 2.34 2.32 1wgeA17 ASP 45 H 0.01 0.19 -0.18 -0.55 8.40 7.88 1wgeA17 ASP 45 HA 0.00 0.09 0.36 -0.75 4.63 4.33 1wgeA17 ASP 45 HB2 -0.02 0.16 0.16 -0.04 2.71 2.97 1wgeA17 ASP 45 HB3 -0.03 -0.04 -0.01 -0.04 2.70 2.58 1wgeA17 LEU 46 H -0.05 0.37 -0.21 -0.55 8.37 7.94 1wgeA17 LEU 46 HA -0.19 -0.26 0.40 -0.75 4.35 3.55 1wgeA17 LEU 46 HB2 -0.10 0.28 0.18 -0.04 1.64 1.96 1wgeA17 LEU 46 HB3 -1.22 0.00 -0.03 -0.04 1.64 0.35 1wgeA17 LEU 46 HG -0.28 -0.02 -0.05 -0.04 1.64 1.25 1wgeA17 LEU 46 HD13 -0.28 0.01 -0.06 -0.04 0.93 0.56 1wgeA17 LEU 46 HD23 -0.77 -0.02 -0.02 -0.04 0.89 0.03 1wgeA17 GLU 47 H 0.08 0.50 -0.11 -0.55 8.60 8.52 1wgeA17 GLU 47 HA 0.15 -0.01 0.33 -0.75 4.29 4.01 1wgeA17 GLU 47 HB2 0.09 0.11 0.09 -0.04 2.09 2.33 1wgeA17 GLU 47 HB3 0.10 0.04 0.03 -0.04 1.99 2.12 1wgeA17 GLU 47 HG2 0.37 -0.10 -0.00 -0.04 2.34 2.57 1wgeA17 GLU 47 HG3 0.22 0.06 0.05 -0.04 2.34 2.63 1wgeA17 ASN 48 H 0.02 0.31 -0.61 -0.55 8.53 7.71 1wgeA17 ASN 48 HA 0.03 0.06 0.50 -0.75 4.76 4.59 1wgeA17 ASN 48 HB2 0.01 0.09 0.21 -0.04 2.88 3.15 1wgeA17 ASN 48 HB3 0.01 -0.06 0.14 -0.04 2.79 2.84 1wgeA17 ASN 48 HD21 0.03 0.57 -0.02 -0.04 7.03 7.57 1wgeA17 ASN 48 HD22 0.02 -0.10 -0.06 -0.04 7.74 7.56 1wgeA17 GLY 49 H 0.04 0.35 -0.74 -0.55 8.43 7.53 1wgeA17 GLY 49 HA2 0.04 -0.04 0.27 -0.51 4.01 3.77 1wgeA17 GLY 49 HA3 0.01 0.05 0.46 -0.51 4.01 4.02 1wgeA17 GLU 50 H 0.00 0.27 -0.05 -0.55 8.60 8.27 1wgeA17 GLU 50 HA 0.01 0.20 0.58 -0.75 4.29 4.32 1wgeA17 GLU 50 HB2 -0.03 -0.18 -0.23 -0.04 2.09 1.61 1wgeA17 GLU 50 HB3 -0.01 -0.03 -0.06 -0.04 1.99 1.85 1wgeA17 GLU 50 HG2 0.00 0.14 -0.21 -0.04 2.34 2.23 1wgeA17 GLU 50 HG3 -0.01 -0.18 -0.02 -0.04 2.34 2.10 1wgeA17 ASP 51 H -0.03 0.05 0.04 -0.55 8.40 7.91 1wgeA17 ASP 51 HA -0.01 -0.04 0.32 -0.75 4.63 4.15 1wgeA17 ASP 51 HB2 0.01 0.16 0.16 -0.04 2.71 3.00 1wgeA17 ASP 51 HB3 0.02 0.04 0.19 -0.04 2.70 2.91 1wgeA17 VAL 52 H -0.05 0.06 -0.24 -0.55 8.24 7.45 1wgeA17 VAL 52 HA -0.05 0.33 0.84 -0.75 4.13 4.49 1wgeA17 VAL 52 HB 0.02 -0.05 -0.08 -0.04 2.12 1.96 1wgeA17 VAL 52 HG13 -0.10 -0.00 -0.21 -0.04 0.97 0.62 1wgeA17 VAL 52 HG23 0.24 0.13 -0.30 -0.04 0.95 0.98 1wgeA17 ALA 53 H -0.21 0.28 0.17 -0.55 8.40 8.09 1wgeA17 ALA 53 HA -0.02 0.19 0.85 -0.75 4.34 4.60 1wgeA17 ALA 53 HB3 -0.02 -0.03 -0.11 -0.04 1.41 1.21 1wgeA17 THR 54 H 0.07 0.27 0.18 -0.55 8.28 8.26 1wgeA17 THR 54 HA 0.14 0.50 0.75 -0.75 4.39 5.02 1wgeA17 THR 54 HB 0.05 -0.00 0.05 -0.04 4.32 4.38 1wgeA17 THR 54 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.11 1wgeA17 CYS 55 H 0.13 0.15 0.07 -0.55 8.50 8.30 1wgeA17 CYS 55 HA -0.03 0.31 0.73 -0.75 4.58 4.84 1wgeA17 CYS 55 HB2 -0.60 0.17 0.04 -0.04 2.97 2.54 1wgeA17 CYS 55 HB3 -0.10 -0.42 0.28 -0.04 2.97 2.69 1wgeA17 PRO 56 HA 0.01 0.15 0.33 -0.51 4.44 4.42 1wgeA17 PRO 56 HB2 0.00 0.04 0.10 -0.04 2.28 2.38 1wgeA17 PRO 56 HB3 0.02 0.06 0.09 -0.04 2.02 2.16 1wgeA17 PRO 56 HG2 -0.02 -0.06 -0.04 -0.04 2.03 1.87 1wgeA17 PRO 56 HG3 0.04 0.12 0.04 -0.04 2.03 2.19 1wgeA17 PRO 56 HD2 -0.07 0.02 -0.01 -0.04 3.68 3.58 1wgeA17 PRO 56 HD3 0.04 0.30 0.15 -0.04 3.65 4.10 1wgeA17 SER 57 H -0.06 -0.22 -0.99 -0.55 8.46 6.64 1wgeA17 SER 57 HA -0.03 0.31 0.92 -0.75 4.49 4.93 1wgeA17 SER 57 HB2 -0.06 0.01 -0.07 -0.04 3.95 3.80 1wgeA17 SER 57 HB3 -0.09 -0.20 0.10 -0.04 3.93 3.70 1wgeA17 CYS 58 H -0.08 -0.06 0.09 -0.55 8.50 7.91 1wgeA17 CYS 58 HA -0.02 0.27 0.73 -0.75 4.58 4.81 1wgeA17 CYS 58 HB2 -0.01 0.10 0.07 -0.04 2.97 3.09 1wgeA17 CYS 58 HB3 -0.04 0.02 0.03 -0.04 2.97 2.94 1wgeA17 SER 59 H -0.03 -0.14 0.05 -0.55 8.46 7.80 1wgeA17 SER 59 HA 0.03 0.11 0.43 -0.75 4.49 4.31 1wgeA17 SER 59 HB2 0.02 0.23 0.30 -0.04 3.95 4.46 1wgeA17 SER 59 HB3 0.03 -0.05 0.15 -0.04 3.93 4.02 1wgeA17 LEU 60 H 0.05 -0.15 -0.05 -0.55 8.37 7.68 1wgeA17 LEU 60 HA 0.08 0.17 0.40 -0.75 4.35 4.24 1wgeA17 LEU 60 HB2 0.19 -0.15 0.09 -0.04 1.64 1.74 1wgeA17 LEU 60 HB3 0.43 0.03 -0.09 -0.04 1.64 1.97 1wgeA17 LEU 60 HG 0.05 0.04 -0.05 -0.04 1.64 1.64 1wgeA17 LEU 60 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1wgeA17 LEU 60 HD23 0.10 0.01 0.01 -0.04 0.89 0.97 1wgeA17 ILE 61 H -0.07 0.20 0.24 -0.55 8.25 8.07 1wgeA17 ILE 61 HA -0.29 0.46 1.01 -0.75 4.18 4.61 1wgeA17 ILE 61 HB -0.87 -0.02 -0.07 -0.04 1.89 0.88 1wgeA17 ILE 61 HG12 -0.08 -0.00 0.22 -0.04 1.49 1.58 1wgeA17 ILE 61 HG13 -0.44 -0.08 0.15 -0.04 1.21 0.80 1wgeA17 ILE 61 HG23 -0.06 0.05 -0.19 -0.04 0.93 0.69 1wgeA17 ILE 61 HD13 0.23 -0.03 -0.04 -0.04 0.88 1.00 1wgeA17 ILE 62 H -0.55 0.24 0.25 -0.55 8.25 7.64 1wgeA17 ILE 62 HA -0.37 0.04 1.08 -0.75 4.18 4.18 1wgeA17 ILE 62 HB -0.21 0.26 0.14 -0.04 1.89 2.04 1wgeA17 ILE 62 HG12 -0.95 0.04 -0.04 -0.04 1.49 0.50 1wgeA17 ILE 62 HG13 -0.30 -0.09 -0.08 -0.04 1.21 0.70 1wgeA17 ILE 62 HG23 -0.40 -0.01 -0.19 -0.04 0.93 0.29 1wgeA17 ILE 62 HD13 -0.43 0.00 -0.20 -0.04 0.88 0.22 1wgeA17 LYS 63 H 0.23 0.28 0.21 -0.55 8.42 8.58 1wgeA17 LYS 63 HA 0.31 0.34 0.70 -0.75 4.32 4.91 1wgeA17 LYS 63 HB2 0.27 -0.02 0.07 -0.04 1.87 2.15 1wgeA17 LYS 63 HB3 0.07 -0.13 0.12 -0.04 1.79 1.80 1wgeA17 LYS 63 HG2 0.04 0.14 0.03 -0.04 1.46 1.63 1wgeA17 LYS 63 HG3 -0.07 -0.02 -0.03 -0.04 1.46 1.30 1wgeA17 LYS 63 HD2 -0.05 -0.08 -0.21 -0.04 1.69 1.31 1wgeA17 LYS 63 HD3 -0.01 0.02 -0.57 -0.04 1.68 1.08 1wgeA17 LYS 63 HE2 -0.05 0.13 0.00 -0.04 2.99 3.03 1wgeA17 LYS 63 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.77 1wgeA17 VAL 64 H 0.01 0.48 0.16 -0.55 8.24 8.34 1wgeA17 VAL 64 HA -0.01 0.38 0.73 -0.75 4.13 4.48 1wgeA17 VAL 64 HB -0.10 -0.06 0.11 -0.04 2.12 2.02 1wgeA17 VAL 64 HG13 -0.37 -0.01 -0.19 -0.04 0.97 0.36 1wgeA17 VAL 64 HG23 -0.36 0.04 -0.25 -0.04 0.95 0.35 1wgeA17 ILE 65 H 0.01 0.77 0.13 -0.55 8.25 8.61 1wgeA17 ILE 65 HA -0.12 0.13 0.54 -0.75 4.18 3.98 1wgeA17 ILE 65 HB 0.00 -0.15 0.09 -0.04 1.89 1.79 1wgeA17 ILE 65 HG12 -0.01 0.15 -0.36 -0.04 1.49 1.23 1wgeA17 ILE 65 HG13 -0.01 0.03 -0.19 -0.04 1.21 1.00 1wgeA17 ILE 65 HG23 -0.05 0.02 -0.10 -0.04 0.93 0.75 1wgeA17 ILE 65 HD13 -0.05 0.01 -0.18 -0.04 0.88 0.62 1wgeA17 TYR 66 H -0.37 0.38 0.27 -0.55 8.29 8.02 1wgeA17 TYR 66 HA -0.02 0.13 0.85 -0.75 4.56 4.76 1wgeA17 TYR 66 HB2 0.02 0.00 0.03 -0.04 3.06 3.07 1wgeA17 TYR 66 HB3 -0.23 -0.06 -0.22 -0.04 2.98 2.42 1wgeA17 TYR 66 HD2 -0.26 0.09 -0.34 -0.04 7.15 6.60 1wgeA17 TYR 66 HE2 -0.34 0.00 -0.06 -0.04 6.85 6.41 1wgeA17 ASP 67 H 0.29 0.17 0.09 -0.55 8.40 8.40 1wgeA17 ASP 67 HA 0.01 0.09 0.55 -0.75 4.63 4.53 1wgeA17 ASP 67 HB2 0.21 0.06 0.20 -0.04 2.71 3.14 1wgeA17 ASP 67 HB3 0.11 -0.12 0.07 -0.04 2.70 2.72 1wgeA17 LYS 68 H -0.14 0.29 0.29 -0.55 8.42 8.31 1wgeA17 LYS 68 HA 0.05 0.12 0.34 -0.75 4.32 4.07 1wgeA17 LYS 68 HB2 -0.09 -0.05 0.22 -0.04 1.87 1.91 1wgeA17 LYS 68 HB3 -0.02 0.06 0.01 -0.04 1.79 1.80 1wgeA17 LYS 68 HG2 -0.45 0.03 0.09 -0.04 1.46 1.09 1wgeA17 LYS 68 HG3 -0.17 0.03 0.07 -0.04 1.46 1.35 1wgeA17 LYS 68 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 1wgeA17 LYS 68 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 1wgeA17 LYS 68 HE2 -0.18 -0.01 -0.02 -0.04 2.99 2.73 1wgeA17 LYS 68 HE3 -0.13 0.00 0.01 -0.04 2.99 2.83 1wgeA17 ASP 69 H 0.04 0.10 -0.05 -0.55 8.40 7.93 1wgeA17 ASP 69 HA 0.06 0.07 0.39 -0.75 4.63 4.39 1wgeA17 ASP 69 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 1wgeA17 ASP 69 HB3 0.04 -0.02 0.02 -0.04 2.70 2.70 1wgeA17 GLN 70 H 0.13 -0.06 -0.44 -0.55 8.47 7.55 1wgeA17 GLN 70 HA 0.04 0.05 0.31 -0.75 4.36 4.01 1wgeA17 GLN 70 HB2 0.26 0.14 0.15 -0.04 2.15 2.67 1wgeA17 GLN 70 HB3 0.03 0.04 -0.02 -0.04 2.02 2.03 1wgeA17 GLN 70 HG2 0.07 -0.11 0.02 -0.04 2.40 2.35 1wgeA17 GLN 70 HG3 0.09 -0.05 0.05 -0.04 2.39 2.43 1wgeA17 GLN 70 HE21 0.02 -0.04 0.00 -0.04 6.97 6.91 1wgeA17 GLN 70 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 1wgeA17 PHE 71 H 0.47 0.34 -0.20 -0.55 8.34 8.40 1wgeA17 PHE 71 HA 0.01 0.05 0.50 -0.75 4.62 4.43 1wgeA17 PHE 71 HB2 0.25 0.04 0.12 -0.04 3.15 3.52 1wgeA17 PHE 71 HB3 0.02 -0.02 -0.06 -0.04 3.06 2.96 1wgeA17 PHE 71 HD2 0.02 0.11 -0.05 -0.04 7.28 7.33 1wgeA17 PHE 71 HE2 -0.12 -0.08 -0.03 -0.04 7.38 7.11 1wgeA17 PHE 71 HZ -0.38 -0.04 -0.07 -0.04 7.32 6.79 1wgeA17 MET 72 H 0.23 0.62 0.12 -0.55 8.47 8.89 1wgeA17 MET 72 HA 0.10 0.02 0.43 -0.75 4.52 4.32 1wgeA17 MET 72 HB2 0.07 -0.14 0.15 -0.04 2.15 2.20 1wgeA17 MET 72 HB3 0.06 -0.05 0.02 -0.04 2.03 2.01 1wgeA17 MET 72 HG2 0.11 0.06 0.08 -0.04 2.63 2.84 1wgeA17 MET 72 HG3 0.11 0.04 -0.06 -0.04 2.56 2.60 1wgeA17 MET 72 HE3 0.04 0.02 0.02 -0.04 2.10 2.13 1wgeA17 CYS 73 H 0.06 0.37 0.08 -0.55 8.50 8.46 1wgeA17 CYS 73 HA 0.02 -0.18 0.33 -0.75 4.58 4.01 1wgeA17 CYS 73 HB2 0.01 -0.17 0.06 -0.04 2.97 2.83 1wgeA17 CYS 73 HB3 0.03 -0.08 0.11 -0.04 2.97 2.99 1wgeA17 GLY 74 H 0.01 -0.07 0.14 -0.55 8.43 7.96 1wgeA17 GLY 74 HA2 0.00 0.17 0.43 -0.51 4.01 4.11 1wgeA17 GLY 74 HA3 0.00 -0.16 0.43 -0.51 4.01 3.78 1wgeA17 GLU 75 H -0.01 -0.08 0.23 -0.55 8.60 8.19 1wgeA17 GLU 75 HA -0.03 0.33 0.90 -0.75 4.29 4.73 1wgeA17 GLU 75 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.09 1wgeA17 GLU 75 HB3 -0.03 -0.00 0.07 -0.04 1.99 1.99 1wgeA17 GLU 75 HG2 -0.02 0.04 -0.17 -0.04 2.34 2.14 1wgeA17 GLU 75 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 1wgeA17 THR 76 H -0.01 -0.10 0.16 -0.55 8.28 7.79 1wgeA17 THR 76 HA -0.01 -0.01 0.31 -0.75 4.39 3.94 1wgeA17 THR 76 HB -0.01 -0.01 0.18 -0.04 4.32 4.45 1wgeA17 THR 76 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.09 1wgeA17 VAL 77 H -0.01 0.04 -0.33 -0.55 8.24 7.40 1wgeA17 VAL 77 HA -0.01 0.13 0.79 -0.75 4.13 4.29 1wgeA17 VAL 77 HB -0.02 -0.05 -0.04 -0.04 2.12 1.98 1wgeA17 VAL 77 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 1wgeA17 VAL 77 HG23 -0.02 0.05 -0.27 -0.04 0.95 0.67 1wgeA17 SER 78 H -0.01 0.22 0.06 -0.55 8.46 8.19 1wgeA17 SER 78 HA -0.00 0.15 0.96 -0.75 4.49 4.85 1wgeA17 SER 78 HB2 -0.00 0.00 -0.03 -0.04 3.95 3.88 1wgeA17 SER 78 HB3 -0.00 0.01 0.14 -0.04 3.93 4.03 1wgeA17 GLY 79 H -0.00 0.23 0.05 -0.55 8.43 8.17 1wgeA17 GLY 79 HA2 -0.00 0.07 0.36 -0.51 4.01 3.93 1wgeA17 GLY 79 HA3 -0.00 0.10 0.35 -0.51 4.01 3.95 1wgeA17 PRO 80 HA 0.00 0.07 0.44 -0.51 4.44 4.45 1wgeA17 PRO 80 HB2 0.00 -0.02 0.09 -0.04 2.28 2.31 1wgeA17 PRO 80 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1wgeA17 PRO 80 HG2 0.00 0.02 0.17 -0.04 2.03 2.18 1wgeA17 PRO 80 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1wgeA17 PRO 80 HD2 -0.00 0.14 0.19 -0.04 3.68 3.97 1wgeA17 PRO 80 HD3 -0.00 0.13 0.14 -0.04 3.65 3.88 1wgeA17 SER 81 H 0.00 0.26 0.21 -0.55 8.46 8.39 1wgeA17 SER 81 HA 0.00 0.10 0.71 -0.75 4.49 4.55 1wgeA17 SER 81 HB2 0.01 -0.00 0.07 -0.04 3.95 3.98 1wgeA17 SER 81 HB3 -0.00 0.06 0.02 -0.04 3.93 3.97 1wgeA17 SER 82 H 0.01 0.15 0.02 -0.55 8.46 8.09 1wgeA17 SER 82 HA 0.01 0.26 0.87 -0.75 4.49 4.88 1wgeA17 SER 82 HB2 0.00 0.03 0.01 -0.04 3.95 3.96 1wgeA17 SER 82 HB3 0.01 0.02 -0.18 -0.04 3.93 3.73 1wgeA17 GLY 83 H 0.01 0.01 0.08 -0.55 8.43 7.98 1wgeA17 GLY 83 HA2 0.00 0.05 0.20 -0.51 4.01 3.76 1wgeA17 GLY 83 HA3 0.01 0.08 0.14 -0.51 4.01 3.72