============================================================================= 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 -7.884 1.092 -1.193 -99.200 -91.000 HIS 12 0.900 -5.495 10.282 -2.128 -99.200 -91.000 PHE 20 1.000 3.400 3.521 -1.343 -99.200 -91.000 TYR 22 0.840 12.644 -1.914 0.948 -99.200 -91.000 TYR 29 0.840 7.944 -0.968 -0.535 -99.200 -91.000 PHE 30 1.000 8.384 4.878 5.828 -99.200 -91.000 TYR 31 0.840 2.207 8.077 -2.349 -99.200 -91.000 PHE 39 1.000 -1.468 7.356 2.772 -99.200 -91.000 TYR 66 0.840 2.169 -5.388 -4.840 -99.200 -91.000 PHE 71 1.000 6.354 -6.117 -3.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wgeA8 GLY 1 HA2 0.00 -0.01 0.12 -0.51 4.01 3.62 1wgeA8 GLY 1 HA3 0.00 -0.09 0.21 -0.51 4.01 3.62 1wgeA8 SER 2 H 0.00 0.10 0.07 -0.55 8.46 8.09 1wgeA8 SER 2 HA 0.00 -0.01 0.32 -0.75 4.49 4.05 1wgeA8 SER 2 HB2 0.00 -0.03 0.01 -0.04 3.95 3.90 1wgeA8 SER 2 HB3 0.00 0.17 -0.11 -0.04 3.93 3.96 1wgeA8 SER 3 H 0.01 0.04 -0.47 -0.55 8.46 7.49 1wgeA8 SER 3 HA 0.01 0.19 0.77 -0.75 4.49 4.71 1wgeA8 SER 3 HB2 0.01 0.13 -0.04 -0.04 3.95 4.00 1wgeA8 SER 3 HB3 0.01 -0.03 0.04 -0.04 3.93 3.90 1wgeA8 GLY 4 H 0.01 0.11 -0.59 -0.55 8.43 7.41 1wgeA8 GLY 4 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 1wgeA8 GLY 4 HA3 0.01 0.29 0.83 -0.51 4.01 4.63 1wgeA8 SER 5 H 0.01 0.12 0.08 -0.55 8.46 8.13 1wgeA8 SER 5 HA 0.01 -0.03 0.37 -0.75 4.49 4.09 1wgeA8 SER 5 HB2 0.01 -0.14 0.06 -0.04 3.95 3.84 1wgeA8 SER 5 HB3 0.02 0.05 0.14 -0.04 3.93 4.09 1wgeA8 SER 6 H 0.01 0.06 0.18 -0.55 8.46 8.17 1wgeA8 SER 6 HA 0.00 0.12 0.36 -0.75 4.49 4.21 1wgeA8 SER 6 HB2 -0.00 0.06 0.00 -0.04 3.95 3.97 1wgeA8 SER 6 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 1wgeA8 GLY 7 H 0.00 -0.11 -0.17 -0.55 8.43 7.61 1wgeA8 GLY 7 HA2 0.01 0.17 0.20 -0.51 4.01 3.87 1wgeA8 GLY 7 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 1wgeA8 MET 8 H 0.01 0.00 -0.02 -0.55 8.47 7.92 1wgeA8 MET 8 HA -0.00 0.03 0.40 -0.75 4.52 4.20 1wgeA8 MET 8 HB2 0.02 0.01 0.14 -0.04 2.15 2.28 1wgeA8 MET 8 HB3 0.01 0.07 -0.03 -0.04 2.03 2.04 1wgeA8 MET 8 HG2 0.00 0.01 0.03 -0.04 2.63 2.63 1wgeA8 MET 8 HG3 0.01 -0.11 0.07 -0.04 2.56 2.49 1wgeA8 MET 8 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1wgeA8 ALA 9 H -0.03 0.14 0.23 -0.55 8.40 8.19 1wgeA8 ALA 9 HA 0.01 0.11 0.60 -0.75 4.34 4.31 1wgeA8 ALA 9 HB3 -0.17 0.01 0.11 -0.04 1.41 1.32 1wgeA8 VAL 10 H 0.14 0.30 0.10 -0.55 8.24 8.22 1wgeA8 VAL 10 HA 0.06 0.15 0.94 -0.75 4.13 4.53 1wgeA8 VAL 10 HB 0.05 -0.02 -0.13 -0.04 2.12 1.98 1wgeA8 VAL 10 HG13 0.09 0.02 0.10 -0.04 0.97 1.13 1wgeA8 VAL 10 HG23 0.08 0.02 -0.13 -0.04 0.95 0.89 1wgeA8 PHE 11 H 0.17 0.15 0.06 -0.55 8.34 8.17 1wgeA8 PHE 11 HA 0.02 0.34 0.96 -0.75 4.62 5.19 1wgeA8 PHE 11 HB2 -0.03 -0.02 0.02 -0.04 3.15 3.09 1wgeA8 PHE 11 HB3 -0.03 -0.15 0.14 -0.04 3.06 2.98 1wgeA8 PHE 11 HD2 -0.03 -0.12 -0.43 -0.04 7.28 6.66 1wgeA8 PHE 11 HE2 -0.04 0.09 -0.19 -0.04 7.38 7.19 1wgeA8 PHE 11 HZ -0.03 0.07 -0.14 -0.04 7.32 7.17 1wgeA8 HIS 12 H 0.11 0.30 0.24 -0.55 8.41 8.51 1wgeA8 HIS 12 HA 0.06 0.14 0.57 -0.75 4.63 4.65 1wgeA8 HIS 12 HB2 0.07 0.01 0.07 -0.04 3.26 3.37 1wgeA8 HIS 12 HB3 -0.00 -0.04 0.10 -0.04 3.20 3.22 1wgeA8 HIS 12 HD2 0.07 0.02 0.02 -0.04 6.97 7.04 1wgeA8 HIS 12 HE1 0.13 0.01 -0.09 -0.04 7.75 7.76 1wgeA8 ASP 13 H 0.03 0.11 0.14 -0.55 8.40 8.13 1wgeA8 ASP 13 HA -0.11 0.13 0.36 -0.75 4.63 4.26 1wgeA8 ASP 13 HB2 -0.41 -0.07 -0.26 -0.04 2.71 1.93 1wgeA8 ASP 13 HB3 -0.12 0.01 -0.03 -0.04 2.70 2.51 1wgeA8 GLU 14 H -0.04 0.21 0.12 -0.55 8.60 8.35 1wgeA8 GLU 14 HA 0.01 0.18 1.03 -0.75 4.29 4.76 1wgeA8 GLU 14 HB2 -0.02 -0.00 0.18 -0.04 2.09 2.21 1wgeA8 GLU 14 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 1wgeA8 GLU 14 HG2 0.01 0.03 -0.03 -0.04 2.34 2.30 1wgeA8 GLU 14 HG3 -0.00 -0.07 -0.10 -0.04 2.34 2.12 1wgeA8 VAL 15 H -0.04 0.53 0.24 -0.55 8.24 8.42 1wgeA8 VAL 15 HA 0.01 0.17 0.98 -0.75 4.13 4.54 1wgeA8 VAL 15 HB -0.29 -0.02 -0.08 -0.04 2.12 1.69 1wgeA8 VAL 15 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.89 1wgeA8 VAL 15 HG23 -0.15 0.01 -0.27 -0.04 0.95 0.49 1wgeA8 GLU 16 H 0.07 0.19 0.18 -0.55 8.60 8.49 1wgeA8 GLU 16 HA 0.04 0.14 0.82 -0.75 4.29 4.54 1wgeA8 GLU 16 HB2 0.08 -0.04 0.19 -0.04 2.09 2.28 1wgeA8 GLU 16 HB3 0.06 0.07 0.17 -0.04 1.99 2.25 1wgeA8 GLU 16 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 1wgeA8 GLU 16 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 1wgeA8 ILE 17 H 0.04 0.46 0.01 -0.55 8.25 8.21 1wgeA8 ILE 17 HA 0.18 0.03 0.24 -0.75 4.18 3.87 1wgeA8 ILE 17 HB -0.18 0.00 -0.06 -0.04 1.89 1.61 1wgeA8 ILE 17 HG12 -0.22 0.02 -0.09 -0.04 1.49 1.16 1wgeA8 ILE 17 HG13 -0.02 0.04 0.00 -0.04 1.21 1.19 1wgeA8 ILE 17 HG23 0.12 -0.04 -0.06 -0.04 0.93 0.91 1wgeA8 ILE 17 HD13 -1.57 -0.01 -0.08 -0.04 0.88 -0.82 1wgeA8 GLU 18 H 0.14 -0.00 -0.70 -0.55 8.60 7.49 1wgeA8 GLU 18 HA 0.17 0.05 0.32 -0.75 4.29 4.07 1wgeA8 GLU 18 HB2 0.11 -0.03 0.03 -0.04 2.09 2.16 1wgeA8 GLU 18 HB3 0.10 0.05 0.01 -0.04 1.99 2.12 1wgeA8 GLU 18 HG2 0.10 0.02 0.03 -0.04 2.34 2.45 1wgeA8 GLU 18 HG3 0.09 -0.07 0.04 -0.04 2.34 2.36 1wgeA8 ASP 19 H 0.22 0.54 -0.17 -0.55 8.40 8.45 1wgeA8 ASP 19 HA 0.15 0.08 0.55 -0.75 4.63 4.67 1wgeA8 ASP 19 HB2 0.29 0.01 0.04 -0.04 2.71 3.01 1wgeA8 ASP 19 HB3 0.21 -0.01 0.02 -0.04 2.70 2.88 1wgeA8 PHE 20 H 0.48 0.02 -0.26 -0.55 8.34 8.03 1wgeA8 PHE 20 HA 0.39 0.18 0.45 -0.75 4.62 4.88 1wgeA8 PHE 20 HB2 0.18 0.11 0.14 -0.04 3.15 3.54 1wgeA8 PHE 20 HB3 0.44 -0.15 -0.08 -0.04 3.06 3.23 1wgeA8 PHE 20 HD2 0.14 -0.06 -0.31 -0.04 7.28 7.01 1wgeA8 PHE 20 HE2 -0.11 -0.01 -0.37 -0.04 7.38 6.84 1wgeA8 PHE 20 HZ -0.32 -0.03 -0.26 -0.04 7.32 6.67 1wgeA8 GLN 21 H 0.45 0.40 0.29 -0.55 8.47 9.07 1wgeA8 GLN 21 HA 0.26 0.23 0.90 -0.75 4.36 5.00 1wgeA8 GLN 21 HB2 0.29 -0.05 0.13 -0.04 2.15 2.48 1wgeA8 GLN 21 HB3 0.24 -0.01 -0.01 -0.04 2.02 2.20 1wgeA8 GLN 21 HG2 0.12 -0.01 -0.00 -0.04 2.40 2.46 1wgeA8 GLN 21 HG3 0.14 0.18 -0.11 -0.04 2.39 2.55 1wgeA8 GLN 21 HE21 0.04 0.05 -0.02 -0.04 6.97 6.99 1wgeA8 GLN 21 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.58 1wgeA8 TYR 22 H 0.28 0.28 0.06 -0.55 8.29 8.36 1wgeA8 TYR 22 HA -0.43 0.08 0.41 -0.75 4.56 3.86 1wgeA8 TYR 22 HB2 -0.69 0.02 -0.06 -0.04 3.06 2.29 1wgeA8 TYR 22 HB3 -0.10 0.04 0.08 -0.04 2.98 2.96 1wgeA8 TYR 22 HD2 -0.84 -0.01 -0.23 -0.04 7.15 6.03 1wgeA8 TYR 22 HE2 -0.14 0.01 -0.10 -0.04 6.85 6.58 1wgeA8 ASP 23 H -0.57 0.52 0.12 -0.55 8.40 7.92 1wgeA8 ASP 23 HA -0.09 0.19 0.94 -0.75 4.63 4.92 1wgeA8 ASP 23 HB2 0.26 0.19 0.05 -0.04 2.71 3.17 1wgeA8 ASP 23 HB3 0.00 -0.13 0.22 -0.04 2.70 2.74 1wgeA8 GLU 24 H -0.09 0.32 0.07 -0.55 8.60 8.36 1wgeA8 GLU 24 HA -0.14 0.05 0.33 -0.75 4.29 3.77 1wgeA8 GLU 24 HB2 0.06 0.07 0.03 -0.04 2.09 2.20 1wgeA8 GLU 24 HB3 0.18 0.05 0.10 -0.04 1.99 2.27 1wgeA8 GLU 24 HG2 0.04 0.02 0.10 -0.04 2.34 2.46 1wgeA8 GLU 24 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.23 1wgeA8 ASP 25 H -0.07 0.02 -0.44 -0.55 8.40 7.37 1wgeA8 ASP 25 HA -0.02 0.06 0.33 -0.75 4.63 4.25 1wgeA8 ASP 25 HB2 -0.02 -0.06 0.04 -0.04 2.71 2.63 1wgeA8 ASP 25 HB3 -0.01 0.07 -0.04 -0.04 2.70 2.68 1wgeA8 SER 26 H -0.10 0.21 -0.17 -0.55 8.46 7.85 1wgeA8 SER 26 HA -0.05 0.25 0.86 -0.75 4.49 4.80 1wgeA8 SER 26 HB2 -0.02 -0.04 0.02 -0.04 3.95 3.88 1wgeA8 SER 26 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.99 1wgeA8 GLU 27 H -0.22 0.30 -0.19 -0.55 8.60 7.94 1wgeA8 GLU 27 HA -0.71 -0.04 0.18 -0.75 4.29 2.97 1wgeA8 GLU 27 HB2 -0.03 0.06 0.01 -0.04 2.09 2.09 1wgeA8 GLU 27 HB3 0.09 -0.07 0.16 -0.04 1.99 2.13 1wgeA8 GLU 27 HG2 0.11 -0.02 0.03 -0.04 2.34 2.42 1wgeA8 GLU 27 HG3 -0.03 0.12 -0.12 -0.04 2.34 2.26 1wgeA8 THR 28 H -0.48 0.26 -0.12 -0.55 8.28 7.39 1wgeA8 THR 28 HA -0.16 0.05 0.98 -0.75 4.39 4.50 1wgeA8 THR 28 HB -0.30 -0.03 -0.01 -0.04 4.32 3.93 1wgeA8 THR 28 HG23 -0.34 0.02 -0.15 -0.04 1.22 0.71 1wgeA8 TYR 29 H 0.07 0.40 0.17 -0.55 8.29 8.37 1wgeA8 TYR 29 HA 0.01 0.25 0.46 -0.75 4.56 4.52 1wgeA8 TYR 29 HB2 -0.10 0.00 0.02 -0.04 3.06 2.94 1wgeA8 TYR 29 HB3 0.32 -0.01 -0.07 -0.04 2.98 3.17 1wgeA8 TYR 29 HD2 0.15 0.11 -0.14 -0.04 7.15 7.23 1wgeA8 TYR 29 HE2 0.20 0.04 -0.08 -0.04 6.85 6.97 1wgeA8 PHE 30 H 0.54 0.05 0.19 -0.55 8.34 8.57 1wgeA8 PHE 30 HA 0.33 0.37 0.70 -0.75 4.62 5.26 1wgeA8 PHE 30 HB2 0.13 -0.02 0.07 -0.04 3.15 3.29 1wgeA8 PHE 30 HB3 0.10 -0.03 0.04 -0.04 3.06 3.13 1wgeA8 PHE 30 HD2 0.07 0.22 0.04 -0.04 7.28 7.57 1wgeA8 PHE 30 HE2 -0.00 -0.06 -0.00 -0.04 7.38 7.27 1wgeA8 PHE 30 HZ -0.01 -0.06 -0.03 -0.04 7.32 7.18 1wgeA8 TYR 31 H 0.40 0.41 0.04 -0.55 8.29 8.59 1wgeA8 TYR 31 HA -0.11 0.19 0.53 -0.75 4.56 4.41 1wgeA8 TYR 31 HB2 -1.23 0.00 -0.45 -0.04 3.06 1.34 1wgeA8 TYR 31 HB3 0.14 -0.10 -0.18 -0.04 2.98 2.80 1wgeA8 TYR 31 HD2 -0.35 0.00 -0.24 -0.04 7.15 6.52 1wgeA8 TYR 31 HE2 -0.03 -0.01 -0.11 -0.04 6.85 6.65 1wgeA8 PRO 32 HA -0.10 0.05 0.46 -0.51 4.44 4.34 1wgeA8 PRO 32 HB2 -0.15 0.06 -0.05 -0.04 2.28 2.10 1wgeA8 PRO 32 HB3 -0.17 0.04 0.06 -0.04 2.02 1.92 1wgeA8 PRO 32 HG2 -0.64 0.02 0.09 -0.04 2.03 1.46 1wgeA8 PRO 32 HG3 -0.38 0.07 0.05 -0.04 2.03 1.73 1wgeA8 PRO 32 HD2 -1.94 0.09 0.14 -0.04 3.68 1.92 1wgeA8 PRO 32 HD3 -0.42 0.17 0.10 -0.04 3.65 3.46 1wgeA8 CYS 33 H -0.15 0.21 0.17 -0.55 8.50 8.19 1wgeA8 CYS 33 HA 0.04 0.19 0.68 -0.75 4.58 4.73 1wgeA8 CYS 33 HB2 -0.88 0.05 0.25 -0.04 2.97 2.35 1wgeA8 CYS 33 HB3 -0.34 -0.16 0.08 -0.04 2.97 2.51 1wgeA8 PRO 34 HA -0.03 0.13 0.31 -0.51 4.44 4.34 1wgeA8 PRO 34 HB2 -0.04 0.05 0.12 -0.04 2.28 2.38 1wgeA8 PRO 34 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1wgeA8 PRO 34 HG2 -0.18 0.01 -0.04 -0.04 2.03 1.78 1wgeA8 PRO 34 HG3 -0.54 0.06 0.03 -0.04 2.03 1.54 1wgeA8 PRO 34 HD2 -0.03 0.01 0.17 -0.04 3.68 3.79 1wgeA8 PRO 34 HD3 0.03 0.25 0.18 -0.04 3.65 4.08 1wgeA8 CYS 35 H -0.12 -0.10 -1.18 -0.55 8.50 6.55 1wgeA8 CYS 35 HA -0.05 0.27 0.91 -0.75 4.58 4.95 1wgeA8 CYS 35 HB2 -0.05 0.07 0.02 -0.04 2.97 2.97 1wgeA8 CYS 35 HB3 -0.08 -0.03 -0.10 -0.04 2.97 2.72 1wgeA8 GLY 36 H -0.13 0.03 -0.09 -0.55 8.43 7.69 1wgeA8 GLY 36 HA2 -0.07 0.09 0.33 -0.51 4.01 3.85 1wgeA8 GLY 36 HA3 -0.07 0.09 0.54 -0.51 4.01 4.05 1wgeA8 ASP 37 H -0.10 0.06 0.05 -0.55 8.40 7.86 1wgeA8 ASP 37 HA -0.08 0.11 0.47 -0.75 4.63 4.38 1wgeA8 ASP 37 HB2 -0.11 -0.21 0.05 -0.04 2.71 2.41 1wgeA8 ASP 37 HB3 -0.07 0.14 -0.02 -0.04 2.70 2.71 1wgeA8 ASN 38 H -0.06 0.14 0.23 -0.55 8.53 8.29 1wgeA8 ASN 38 HA -0.11 -0.00 0.87 -0.75 4.76 4.76 1wgeA8 ASN 38 HB2 0.03 0.01 0.17 -0.04 2.88 3.05 1wgeA8 ASN 38 HB3 0.08 -0.03 -0.02 -0.04 2.79 2.78 1wgeA8 ASN 38 HD21 -0.12 0.00 0.07 -0.04 7.03 6.94 1wgeA8 ASN 38 HD22 -0.09 0.03 0.03 -0.04 7.74 7.67 1wgeA8 PHE 39 H -0.02 0.37 0.25 -0.55 8.34 8.39 1wgeA8 PHE 39 HA 0.12 0.08 0.18 -0.75 4.62 4.25 1wgeA8 PHE 39 HB2 0.26 -0.07 -0.10 -0.04 3.15 3.20 1wgeA8 PHE 39 HB3 0.21 -0.07 -0.17 -0.04 3.06 2.99 1wgeA8 PHE 39 HD2 0.16 0.01 -0.49 -0.04 7.28 6.93 1wgeA8 PHE 39 HE2 0.03 0.04 -0.10 -0.04 7.38 7.31 1wgeA8 PHE 39 HZ -0.08 -0.04 -0.08 -0.04 7.32 7.08 1wgeA8 ALA 40 H 0.32 0.27 0.10 -0.55 8.40 8.55 1wgeA8 ALA 40 HA 0.06 0.31 0.65 -0.75 4.34 4.60 1wgeA8 ALA 40 HB3 0.12 0.04 0.00 -0.04 1.41 1.52 1wgeA8 ILE 41 H -0.02 0.39 0.07 -0.55 8.25 8.13 1wgeA8 ILE 41 HA 0.00 0.17 0.88 -0.75 4.18 4.48 1wgeA8 ILE 41 HB -0.05 0.07 -0.15 -0.04 1.89 1.72 1wgeA8 ILE 41 HG12 -0.06 0.02 -0.34 -0.04 1.49 1.07 1wgeA8 ILE 41 HG13 -0.04 0.09 0.06 -0.04 1.21 1.27 1wgeA8 ILE 41 HG23 -0.22 -0.02 -0.08 -0.04 0.93 0.57 1wgeA8 ILE 41 HD13 -0.18 -0.01 -0.17 -0.04 0.88 0.49 1wgeA8 THR 42 H -0.00 0.20 0.15 -0.55 8.28 8.08 1wgeA8 THR 42 HA -0.01 0.15 0.61 -0.75 4.39 4.39 1wgeA8 THR 42 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 1wgeA8 THR 42 HG23 -0.01 0.04 0.08 -0.04 1.22 1.29 1wgeA8 LYS 43 H 0.08 0.69 0.49 -0.55 8.42 9.12 1wgeA8 LYS 43 HA 0.33 -0.01 0.39 -0.75 4.32 4.27 1wgeA8 LYS 43 HB2 0.32 -0.01 0.12 -0.04 1.87 2.26 1wgeA8 LYS 43 HB3 0.12 0.07 0.22 -0.04 1.79 2.15 1wgeA8 LYS 43 HG2 0.13 -0.08 0.01 -0.04 1.46 1.48 1wgeA8 LYS 43 HG3 0.06 0.01 -0.02 -0.04 1.46 1.47 1wgeA8 LYS 43 HD2 0.03 0.02 -0.07 -0.04 1.69 1.63 1wgeA8 LYS 43 HD3 0.05 -0.00 -0.67 -0.04 1.68 1.02 1wgeA8 LYS 43 HE2 -0.03 0.06 -0.06 -0.04 2.99 2.92 1wgeA8 LYS 43 HE3 -0.11 -0.03 -0.06 -0.04 2.99 2.75 1wgeA8 GLU 44 H 0.05 0.13 -0.24 -0.55 8.60 8.00 1wgeA8 GLU 44 HA 0.04 0.11 0.33 -0.75 4.29 4.02 1wgeA8 GLU 44 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1wgeA8 GLU 44 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.94 1wgeA8 GLU 44 HG2 0.02 0.02 -0.10 -0.04 2.34 2.24 1wgeA8 GLU 44 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1wgeA8 ASP 45 H 0.03 0.25 -0.30 -0.55 8.40 7.83 1wgeA8 ASP 45 HA 0.01 0.10 0.39 -0.75 4.63 4.38 1wgeA8 ASP 45 HB2 -0.00 0.20 0.16 -0.04 2.71 3.02 1wgeA8 ASP 45 HB3 -0.01 -0.06 -0.02 -0.04 2.70 2.56 1wgeA8 LEU 46 H -0.02 0.37 -0.12 -0.55 8.37 8.05 1wgeA8 LEU 46 HA -0.20 -0.23 0.39 -0.75 4.35 3.55 1wgeA8 LEU 46 HB2 0.07 0.27 0.19 -0.04 1.64 2.12 1wgeA8 LEU 46 HB3 -1.24 -0.01 -0.03 -0.04 1.64 0.31 1wgeA8 LEU 46 HG -0.27 -0.00 -0.04 -0.04 1.64 1.29 1wgeA8 LEU 46 HD13 -0.39 -0.00 -0.05 -0.04 0.93 0.45 1wgeA8 LEU 46 HD23 -0.72 -0.03 -0.02 -0.04 0.89 0.09 1wgeA8 GLU 47 H 0.11 0.48 -0.17 -0.55 8.60 8.48 1wgeA8 GLU 47 HA 0.15 -0.03 0.30 -0.75 4.29 3.97 1wgeA8 GLU 47 HB2 0.07 0.11 0.05 -0.04 2.09 2.28 1wgeA8 GLU 47 HB3 0.08 0.08 0.01 -0.04 1.99 2.13 1wgeA8 GLU 47 HG2 0.26 -0.13 0.00 -0.04 2.34 2.43 1wgeA8 GLU 47 HG3 0.14 0.02 0.01 -0.04 2.34 2.46 1wgeA8 ASN 48 H 0.03 0.29 -0.61 -0.55 8.53 7.69 1wgeA8 ASN 48 HA 0.03 0.08 0.53 -0.75 4.76 4.65 1wgeA8 ASN 48 HB2 0.02 0.07 0.23 -0.04 2.88 3.16 1wgeA8 ASN 48 HB3 0.02 -0.07 0.14 -0.04 2.79 2.85 1wgeA8 ASN 48 HD21 0.02 -0.05 -0.15 -0.04 7.03 6.80 1wgeA8 ASN 48 HD22 0.02 -0.07 -0.05 -0.04 7.74 7.60 1wgeA8 GLY 49 H 0.06 0.36 -0.69 -0.55 8.43 7.62 1wgeA8 GLY 49 HA2 0.09 -0.04 0.27 -0.51 4.01 3.82 1wgeA8 GLY 49 HA3 0.03 0.04 0.42 -0.51 4.01 3.99 1wgeA8 GLU 50 H 0.03 0.25 -0.10 -0.55 8.60 8.23 1wgeA8 GLU 50 HA 0.02 0.21 0.56 -0.75 4.29 4.32 1wgeA8 GLU 50 HB2 -0.02 -0.19 -0.21 -0.04 2.09 1.64 1wgeA8 GLU 50 HB3 0.00 -0.02 -0.06 -0.04 1.99 1.87 1wgeA8 GLU 50 HG2 0.01 0.15 -0.21 -0.04 2.34 2.25 1wgeA8 GLU 50 HG3 0.00 -0.18 -0.01 -0.04 2.34 2.12 1wgeA8 ASP 51 H 0.02 0.05 0.01 -0.55 8.40 7.93 1wgeA8 ASP 51 HA 0.01 -0.04 0.32 -0.75 4.63 4.17 1wgeA8 ASP 51 HB2 -0.03 -0.14 0.26 -0.04 2.71 2.76 1wgeA8 ASP 51 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76 1wgeA8 VAL 52 H -0.05 0.04 -0.33 -0.55 8.24 7.34 1wgeA8 VAL 52 HA -0.11 0.39 0.90 -0.75 4.13 4.56 1wgeA8 VAL 52 HB -0.00 -0.07 -0.05 -0.04 2.12 1.96 1wgeA8 VAL 52 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.59 1wgeA8 VAL 52 HG23 0.18 0.04 -0.38 -0.04 0.95 0.76 1wgeA8 ALA 53 H -0.24 0.27 0.17 -0.55 8.40 8.05 1wgeA8 ALA 53 HA -0.00 0.20 0.83 -0.75 4.34 4.61 1wgeA8 ALA 53 HB3 -0.02 -0.01 -0.12 -0.04 1.41 1.22 1wgeA8 THR 54 H 0.09 0.29 0.19 -0.55 8.28 8.30 1wgeA8 THR 54 HA 0.14 0.47 0.74 -0.75 4.39 4.99 1wgeA8 THR 54 HB 0.07 0.00 0.06 -0.04 4.32 4.41 1wgeA8 THR 54 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.12 1wgeA8 CYS 55 H 0.18 0.16 0.09 -0.55 8.50 8.38 1wgeA8 CYS 55 HA 0.02 0.32 0.76 -0.75 4.58 4.92 1wgeA8 CYS 55 HB2 -0.56 0.17 0.02 -0.04 2.97 2.56 1wgeA8 CYS 55 HB3 -0.05 -0.39 0.27 -0.04 2.97 2.75 1wgeA8 PRO 56 HA 0.02 0.15 0.33 -0.51 4.44 4.43 1wgeA8 PRO 56 HB2 0.01 0.04 0.10 -0.04 2.28 2.38 1wgeA8 PRO 56 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 1wgeA8 PRO 56 HG2 -0.01 -0.06 -0.04 -0.04 2.03 1.88 1wgeA8 PRO 56 HG3 0.04 0.11 0.04 -0.04 2.03 2.18 1wgeA8 PRO 56 HD2 -0.05 0.03 -0.00 -0.04 3.68 3.61 1wgeA8 PRO 56 HD3 0.06 0.30 0.15 -0.04 3.65 4.12 1wgeA8 SER 57 H -0.04 -0.21 -1.00 -0.55 8.46 6.65 1wgeA8 SER 57 HA -0.02 0.31 0.92 -0.75 4.49 4.94 1wgeA8 SER 57 HB2 -0.06 0.01 -0.06 -0.04 3.95 3.80 1wgeA8 SER 57 HB3 -0.08 -0.20 0.10 -0.04 3.93 3.70 1wgeA8 CYS 58 H -0.06 -0.05 0.09 -0.55 8.50 7.92 1wgeA8 CYS 58 HA -0.01 0.27 0.71 -0.75 4.58 4.80 1wgeA8 CYS 58 HB2 -0.00 0.10 0.07 -0.04 2.97 3.09 1wgeA8 CYS 58 HB3 -0.04 0.02 0.03 -0.04 2.97 2.94 1wgeA8 SER 59 H -0.00 -0.12 0.03 -0.55 8.46 7.82 1wgeA8 SER 59 HA 0.06 0.11 0.43 -0.75 4.49 4.33 1wgeA8 SER 59 HB2 0.03 0.25 0.23 -0.04 3.95 4.42 1wgeA8 SER 59 HB3 0.03 -0.05 0.16 -0.04 3.93 4.03 1wgeA8 LEU 60 H 0.11 -0.14 -0.06 -0.55 8.37 7.73 1wgeA8 LEU 60 HA 0.09 0.17 0.44 -0.75 4.35 4.29 1wgeA8 LEU 60 HB2 0.31 -0.14 0.09 -0.04 1.64 1.86 1wgeA8 LEU 60 HB3 0.37 0.03 -0.09 -0.04 1.64 1.92 1wgeA8 LEU 60 HG 0.07 0.07 -0.06 -0.04 1.64 1.68 1wgeA8 LEU 60 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1wgeA8 LEU 60 HD23 0.10 0.01 0.02 -0.04 0.89 0.97 1wgeA8 ILE 61 H -0.08 0.19 0.22 -0.55 8.25 8.03 1wgeA8 ILE 61 HA -0.31 0.45 0.98 -0.75 4.18 4.55 1wgeA8 ILE 61 HB -0.76 -0.00 -0.06 -0.04 1.89 1.02 1wgeA8 ILE 61 HG12 -0.07 0.01 0.18 -0.04 1.49 1.56 1wgeA8 ILE 61 HG13 -0.39 -0.06 0.19 -0.04 1.21 0.91 1wgeA8 ILE 61 HG23 -0.07 0.02 -0.24 -0.04 0.93 0.60 1wgeA8 ILE 61 HD13 0.21 -0.00 -0.03 -0.04 0.88 1.02 1wgeA8 ILE 62 H -0.56 0.20 0.25 -0.55 8.25 7.59 1wgeA8 ILE 62 HA -0.41 0.08 1.06 -0.75 4.18 4.16 1wgeA8 ILE 62 HB -0.20 0.21 0.11 -0.04 1.89 1.96 1wgeA8 ILE 62 HG12 -0.93 0.05 -0.04 -0.04 1.49 0.53 1wgeA8 ILE 62 HG13 -0.31 -0.10 -0.12 -0.04 1.21 0.64 1wgeA8 ILE 62 HG23 -0.35 -0.00 -0.18 -0.04 0.93 0.36 1wgeA8 ILE 62 HD13 -0.36 0.00 -0.22 -0.04 0.88 0.26 1wgeA8 LYS 63 H 0.17 0.32 0.25 -0.55 8.42 8.60 1wgeA8 LYS 63 HA 0.23 0.44 0.80 -0.75 4.32 5.05 1wgeA8 LYS 63 HB2 0.23 0.05 0.05 -0.04 1.87 2.17 1wgeA8 LYS 63 HB3 0.12 -0.09 0.18 -0.04 1.79 1.95 1wgeA8 LYS 63 HG2 -0.04 -0.01 -0.07 -0.04 1.46 1.29 1wgeA8 LYS 63 HG3 -0.03 -0.11 -0.39 -0.04 1.46 0.89 1wgeA8 LYS 63 HD2 -0.05 0.03 -0.10 -0.04 1.69 1.53 1wgeA8 LYS 63 HD3 0.04 0.10 0.03 -0.04 1.68 1.82 1wgeA8 LYS 63 HE2 -0.11 0.07 -0.05 -0.04 2.99 2.87 1wgeA8 LYS 63 HE3 -0.11 -0.05 -0.06 -0.04 2.99 2.73 1wgeA8 VAL 64 H -0.04 0.48 0.14 -0.55 8.24 8.27 1wgeA8 VAL 64 HA -0.05 0.37 0.72 -0.75 4.13 4.42 1wgeA8 VAL 64 HB -0.14 -0.08 0.11 -0.04 2.12 1.98 1wgeA8 VAL 64 HG13 -0.46 -0.02 -0.20 -0.04 0.97 0.25 1wgeA8 VAL 64 HG23 -0.38 0.03 -0.30 -0.04 0.95 0.26 1wgeA8 ILE 65 H -0.03 0.75 0.19 -0.55 8.25 8.61 1wgeA8 ILE 65 HA -0.20 0.13 0.54 -0.75 4.18 3.89 1wgeA8 ILE 65 HB -0.02 -0.15 0.09 -0.04 1.89 1.76 1wgeA8 ILE 65 HG12 -0.03 0.14 -0.27 -0.04 1.49 1.29 1wgeA8 ILE 65 HG13 -0.03 0.02 -0.17 -0.04 1.21 0.98 1wgeA8 ILE 65 HG23 -0.08 0.01 -0.10 -0.04 0.93 0.72 1wgeA8 ILE 65 HD13 -0.08 0.01 -0.18 -0.04 0.88 0.58 1wgeA8 TYR 66 H -0.56 0.36 0.29 -0.55 8.29 7.83 1wgeA8 TYR 66 HA -0.09 0.12 0.87 -0.75 4.56 4.71 1wgeA8 TYR 66 HB2 -0.32 -0.01 0.02 -0.04 3.06 2.72 1wgeA8 TYR 66 HB3 -0.38 -0.05 -0.19 -0.04 2.98 2.33 1wgeA8 TYR 66 HD2 -0.43 -0.01 -0.47 -0.04 7.15 6.20 1wgeA8 TYR 66 HE2 -0.30 -0.04 -0.04 -0.04 6.85 6.43 1wgeA8 ASP 67 H 0.20 0.17 0.10 -0.55 8.40 8.33 1wgeA8 ASP 67 HA 0.02 0.13 0.60 -0.75 4.63 4.63 1wgeA8 ASP 67 HB2 0.18 -0.00 0.25 -0.04 2.71 3.10 1wgeA8 ASP 67 HB3 0.08 0.00 0.12 -0.04 2.70 2.87 1wgeA8 LYS 68 H -0.06 0.35 0.29 -0.55 8.42 8.44 1wgeA8 LYS 68 HA 0.28 0.10 0.32 -0.75 4.32 4.27 1wgeA8 LYS 68 HB2 -0.05 -0.03 0.17 -0.04 1.87 1.92 1wgeA8 LYS 68 HB3 0.03 0.07 0.00 -0.04 1.79 1.84 1wgeA8 LYS 68 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 1wgeA8 LYS 68 HG3 -0.32 0.03 0.10 -0.04 1.46 1.23 1wgeA8 LYS 68 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.58 1wgeA8 LYS 68 HD3 -0.02 0.05 0.02 -0.04 1.68 1.69 1wgeA8 LYS 68 HE2 -0.08 0.05 0.01 -0.04 2.99 2.92 1wgeA8 LYS 68 HE3 -0.18 0.01 0.01 -0.04 2.99 2.79 1wgeA8 ASP 69 H 0.07 0.01 -0.36 -0.55 8.40 7.57 1wgeA8 ASP 69 HA 0.06 0.12 0.43 -0.75 4.63 4.48 1wgeA8 ASP 69 HB2 0.05 -0.06 0.04 -0.04 2.71 2.70 1wgeA8 ASP 69 HB3 0.04 0.07 -0.00 -0.04 2.70 2.76 1wgeA8 GLN 70 H 0.15 0.06 -0.19 -0.55 8.47 7.94 1wgeA8 GLN 70 HA 0.05 0.08 0.42 -0.75 4.36 4.15 1wgeA8 GLN 70 HB2 0.23 0.02 0.20 -0.04 2.15 2.56 1wgeA8 GLN 70 HB3 0.05 0.05 -0.03 -0.04 2.02 2.05 1wgeA8 GLN 70 HG2 0.08 -0.03 0.05 -0.04 2.40 2.45 1wgeA8 GLN 70 HG3 0.03 0.06 0.03 -0.04 2.39 2.47 1wgeA8 GLN 70 HE21 0.04 0.13 -0.17 -0.04 6.97 6.92 1wgeA8 GLN 70 HE22 0.04 -0.01 -0.13 -0.04 7.69 7.54 1wgeA8 PHE 71 H 0.45 0.32 -0.10 -0.55 8.34 8.45 1wgeA8 PHE 71 HA -0.04 0.06 0.38 -0.75 4.62 4.26 1wgeA8 PHE 71 HB2 0.06 -0.03 0.00 -0.04 3.15 3.14 1wgeA8 PHE 71 HB3 -0.08 0.03 -0.11 -0.04 3.06 2.85 1wgeA8 PHE 71 HD2 -0.14 0.02 -0.08 -0.04 7.28 7.05 1wgeA8 PHE 71 HE2 -0.19 -0.05 -0.03 -0.04 7.38 7.08 1wgeA8 PHE 71 HZ -0.37 -0.02 -0.07 -0.04 7.32 6.82 1wgeA8 MET 72 H 0.20 0.42 -0.17 -0.55 8.47 8.36 1wgeA8 MET 72 HA 0.09 0.03 0.38 -0.75 4.52 4.26 1wgeA8 MET 72 HB2 0.08 -0.04 0.25 -0.04 2.15 2.40 1wgeA8 MET 72 HB3 0.05 -0.09 -0.00 -0.04 2.03 1.95 1wgeA8 MET 72 HG2 0.12 -0.01 0.15 -0.04 2.63 2.85 1wgeA8 MET 72 HG3 0.06 -0.18 -0.05 -0.04 2.56 2.35 1wgeA8 MET 72 HE3 0.07 -0.00 0.05 -0.04 2.10 2.17 1wgeA8 CYS 73 H 0.05 0.36 -0.06 -0.55 8.50 8.30 1wgeA8 CYS 73 HA 0.02 -0.13 0.34 -0.75 4.58 4.05 1wgeA8 CYS 73 HB2 0.01 -0.12 0.04 -0.04 2.97 2.86 1wgeA8 CYS 73 HB3 0.02 -0.01 0.15 -0.04 2.97 3.09 1wgeA8 GLY 74 H 0.00 -0.04 0.06 -0.55 8.43 7.91 1wgeA8 GLY 74 HA2 -0.01 -0.14 0.37 -0.51 4.01 3.72 1wgeA8 GLY 74 HA3 -0.02 0.27 0.69 -0.51 4.01 4.44 1wgeA8 GLU 75 H -0.01 0.04 0.13 -0.55 8.60 8.22 1wgeA8 GLU 75 HA 0.00 -0.04 0.39 -0.75 4.29 3.89 1wgeA8 GLU 75 HB2 -0.00 0.06 0.03 -0.04 2.09 2.14 1wgeA8 GLU 75 HB3 -0.00 -0.04 0.15 -0.04 1.99 2.06 1wgeA8 GLU 75 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.31 1wgeA8 GLU 75 HG3 -0.01 0.04 -0.13 -0.04 2.34 2.21 1wgeA8 THR 76 H 0.00 0.02 0.20 -0.55 8.28 7.95 1wgeA8 THR 76 HA 0.00 0.16 0.70 -0.75 4.39 4.49 1wgeA8 THR 76 HB 0.01 0.07 0.11 -0.04 4.32 4.47 1wgeA8 THR 76 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.15 1wgeA8 VAL 77 H 0.00 0.14 0.14 -0.55 8.24 7.97 1wgeA8 VAL 77 HA 0.00 -0.00 0.38 -0.75 4.13 3.75 1wgeA8 VAL 77 HB 0.00 0.04 -0.03 -0.04 2.12 2.09 1wgeA8 VAL 77 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1wgeA8 VAL 77 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.89 1wgeA8 SER 78 H 0.00 0.08 0.16 -0.55 8.46 8.15 1wgeA8 SER 78 HA 0.00 0.01 0.36 -0.75 4.49 4.11 1wgeA8 SER 78 HB2 0.00 -0.03 0.20 -0.04 3.95 4.08 1wgeA8 SER 78 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1wgeA8 GLY 79 H 0.00 0.15 0.15 -0.55 8.43 8.19 1wgeA8 GLY 79 HA2 0.00 0.16 0.76 -0.51 4.01 4.43 1wgeA8 GLY 79 HA3 0.00 0.01 0.27 -0.51 4.01 3.79 1wgeA8 PRO 80 HA 0.00 -0.01 0.49 -0.51 4.44 4.41 1wgeA8 PRO 80 HB2 0.00 0.13 0.05 -0.04 2.28 2.41 1wgeA8 PRO 80 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 1wgeA8 PRO 80 HG2 0.00 0.03 0.11 -0.04 2.03 2.14 1wgeA8 PRO 80 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1wgeA8 PRO 80 HD2 0.00 0.13 0.13 -0.04 3.68 3.90 1wgeA8 PRO 80 HD3 0.00 0.08 -0.06 -0.04 3.65 3.63 1wgeA8 SER 81 H 0.00 0.07 0.24 -0.55 8.46 8.23 1wgeA8 SER 81 HA 0.00 0.01 0.33 -0.75 4.49 4.07 1wgeA8 SER 81 HB2 0.00 0.00 0.18 -0.04 3.95 4.09 1wgeA8 SER 81 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 1wgeA8 SER 82 H 0.00 0.03 0.15 -0.55 8.46 8.10 1wgeA8 SER 82 HA 0.00 0.18 0.57 -0.75 4.49 4.49 1wgeA8 SER 82 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 1wgeA8 SER 82 HB3 0.00 0.00 0.03 -0.04 3.93 3.93 1wgeA8 GLY 83 H 0.00 0.10 0.06 -0.55 8.43 8.04 1wgeA8 GLY 83 HA2 0.00 0.17 0.29 -0.51 4.01 3.97 1wgeA8 GLY 83 HA3 0.00 0.03 0.19 -0.51 4.01 3.73