============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 29 0.840 5.893 -0.568 0.390 -99.200 -91.000 PHE 49 1.000 -10.210 -7.190 -2.874 -99.200 -91.000 PHE 70 1.000 2.859 2.332 3.271 -99.200 -91.000 HIS 85 0.900 -9.215 -12.515 -5.028 -99.200 -91.000 PHE 86 1.000 -6.729 -5.077 -3.969 -99.200 -91.000 PHE 90 1.000 -3.592 -4.142 -15.007 -99.200 -91.000 PHE 108 1.000 1.766 -10.876 4.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5oA8 GLY 1 HA2 -0.00 -0.12 0.21 -0.51 4.01 3.59 1x5oA8 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 1x5oA8 SER 2 H -0.00 0.09 0.06 -0.55 8.46 8.06 1x5oA8 SER 2 HA -0.00 0.10 0.30 -0.75 4.49 4.14 1x5oA8 SER 2 HB2 -0.00 0.03 -0.07 -0.04 3.95 3.87 1x5oA8 SER 2 HB3 -0.00 0.05 0.09 -0.04 3.93 4.02 1x5oA8 SER 3 H -0.00 -0.00 -0.26 -0.55 8.46 7.64 1x5oA8 SER 3 HA -0.00 -0.04 0.26 -0.75 4.49 3.95 1x5oA8 SER 3 HB2 -0.00 0.23 -0.03 -0.04 3.95 4.11 1x5oA8 SER 3 HB3 -0.00 -0.06 0.17 -0.04 3.93 4.00 1x5oA8 GLY 4 H -0.00 -0.08 -0.30 -0.55 8.43 7.50 1x5oA8 GLY 4 HA2 -0.00 0.09 0.36 -0.51 4.01 3.95 1x5oA8 GLY 4 HA3 -0.00 0.11 0.31 -0.51 4.01 3.92 1x5oA8 SER 5 H -0.00 0.10 0.08 -0.55 8.46 8.10 1x5oA8 SER 5 HA -0.00 0.21 0.95 -0.75 4.49 4.89 1x5oA8 SER 5 HB2 -0.00 0.10 0.05 -0.04 3.95 4.06 1x5oA8 SER 5 HB3 -0.00 -0.04 -0.05 -0.04 3.93 3.80 1x5oA8 SER 6 H -0.00 0.11 0.12 -0.55 8.46 8.14 1x5oA8 SER 6 HA -0.00 0.23 0.76 -0.75 4.49 4.73 1x5oA8 SER 6 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 1x5oA8 SER 6 HB3 -0.00 -0.08 0.13 -0.04 3.93 3.94 1x5oA8 GLY 7 H -0.00 0.11 0.13 -0.55 8.43 8.12 1x5oA8 GLY 7 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 1x5oA8 GLY 7 HA3 -0.00 0.11 0.60 -0.51 4.01 4.20 1x5oA8 LEU 8 H -0.00 0.05 0.10 -0.55 8.37 7.97 1x5oA8 LEU 8 HA -0.00 0.24 0.84 -0.75 4.35 4.68 1x5oA8 LEU 8 HB2 -0.00 0.03 -0.12 -0.04 1.64 1.51 1x5oA8 LEU 8 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.62 1x5oA8 LEU 8 HG -0.00 -0.00 -0.18 -0.04 1.64 1.42 1x5oA8 LEU 8 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 1x5oA8 LEU 8 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 1x5oA8 LYS 9 H -0.00 0.04 0.12 -0.55 8.42 8.03 1x5oA8 LYS 9 HA -0.00 0.14 0.73 -0.75 4.32 4.44 1x5oA8 LYS 9 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 1x5oA8 LYS 9 HB3 -0.00 -0.00 0.14 -0.04 1.79 1.89 1x5oA8 LYS 9 HG2 -0.00 -0.05 -0.43 -0.04 1.46 0.94 1x5oA8 LYS 9 HG3 -0.00 0.07 -0.08 -0.04 1.46 1.41 1x5oA8 LYS 9 HD2 -0.00 0.04 -0.13 -0.04 1.69 1.55 1x5oA8 LYS 9 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 1x5oA8 LYS 9 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1x5oA8 LYS 9 HE3 -0.00 -0.05 -0.16 -0.04 2.99 2.74 1x5oA8 ALA 10 H -0.00 0.24 0.15 -0.55 8.40 8.24 1x5oA8 ALA 10 HA -0.00 0.11 0.41 -0.75 4.34 4.10 1x5oA8 ALA 10 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 1x5oA8 SER 11 H -0.00 0.17 0.04 -0.55 8.46 8.12 1x5oA8 SER 11 HA -0.00 0.13 0.54 -0.75 4.49 4.41 1x5oA8 SER 11 HB2 -0.00 0.00 -0.04 -0.04 3.95 3.87 1x5oA8 SER 11 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.91 1x5oA8 GLY 12 H -0.00 0.13 0.07 -0.55 8.43 8.09 1x5oA8 GLY 12 HA2 -0.00 0.16 0.50 -0.51 4.01 4.16 1x5oA8 GLY 12 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 1x5oA8 VAL 13 H -0.00 0.05 0.10 -0.55 8.24 7.84 1x5oA8 VAL 13 HA -0.00 0.07 0.55 -0.75 4.13 3.99 1x5oA8 VAL 13 HB -0.00 -0.03 0.12 -0.04 2.12 2.17 1x5oA8 VAL 13 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 1x5oA8 VAL 13 HG23 -0.00 0.04 -0.08 -0.04 0.95 0.86 1x5oA8 GLN 14 H -0.00 0.17 0.25 -0.55 8.47 8.35 1x5oA8 GLN 14 HA -0.00 0.17 0.95 -0.75 4.36 4.73 1x5oA8 GLN 14 HB2 -0.00 -0.02 0.11 -0.04 2.15 2.20 1x5oA8 GLN 14 HB3 -0.00 0.04 0.01 -0.04 2.02 2.03 1x5oA8 GLN 14 HG2 -0.00 0.06 -0.36 -0.04 2.40 2.06 1x5oA8 GLN 14 HG3 -0.00 -0.02 -0.03 -0.04 2.39 2.30 1x5oA8 GLN 14 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 1x5oA8 GLN 14 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 1x5oA8 ALA 15 H -0.00 0.22 0.19 -0.55 8.40 8.26 1x5oA8 ALA 15 HA -0.00 0.19 0.78 -0.75 4.34 4.55 1x5oA8 ALA 15 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.34 1x5oA8 GLN 16 H -0.00 0.24 0.14 -0.55 8.47 8.29 1x5oA8 GLN 16 HA -0.00 0.12 0.75 -0.75 4.36 4.47 1x5oA8 GLN 16 HB2 -0.00 0.04 0.04 -0.04 2.15 2.18 1x5oA8 GLN 16 HB3 -0.00 0.05 -0.21 -0.04 2.02 1.81 1x5oA8 GLN 16 HG2 -0.00 0.01 -0.04 -0.04 2.40 2.33 1x5oA8 GLN 16 HG3 -0.00 -0.05 0.13 -0.04 2.39 2.43 1x5oA8 GLN 16 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 1x5oA8 GLN 16 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 1x5oA8 MET 17 H -0.00 0.22 0.15 -0.55 8.47 8.29 1x5oA8 MET 17 HA -0.00 0.18 0.86 -0.75 4.52 4.80 1x5oA8 MET 17 HB2 -0.00 0.01 0.11 -0.04 2.15 2.22 1x5oA8 MET 17 HB3 -0.00 -0.02 -0.15 -0.04 2.03 1.82 1x5oA8 MET 17 HG2 -0.00 -0.08 -0.06 -0.04 2.63 2.45 1x5oA8 MET 17 HG3 -0.00 0.13 -0.41 -0.04 2.56 2.23 1x5oA8 MET 17 HE3 -0.00 -0.00 -0.06 -0.04 2.10 2.00 1x5oA8 ALA 18 H -0.01 0.13 0.13 -0.55 8.40 8.11 1x5oA8 ALA 18 HA -0.00 0.04 0.61 -0.75 4.34 4.24 1x5oA8 ALA 18 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1x5oA8 LYS 19 H -0.01 0.08 0.17 -0.55 8.42 8.12 1x5oA8 LYS 19 HA -0.01 0.10 0.42 -0.75 4.32 4.08 1x5oA8 LYS 19 HB2 -0.00 -0.08 0.22 -0.04 1.87 1.97 1x5oA8 LYS 19 HB3 -0.00 0.03 0.03 -0.04 1.79 1.80 1x5oA8 LYS 19 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 1x5oA8 LYS 19 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 1x5oA8 LYS 19 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 1x5oA8 LYS 19 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 1x5oA8 LYS 19 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1x5oA8 LYS 19 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 1x5oA8 GLN 20 H -0.01 0.01 0.06 -0.55 8.47 7.99 1x5oA8 GLN 20 HA -0.01 0.07 0.47 -0.75 4.36 4.13 1x5oA8 GLN 20 HB2 -0.02 0.06 0.01 -0.04 2.15 2.15 1x5oA8 GLN 20 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1x5oA8 GLN 20 HG2 -0.02 0.01 -0.12 -0.04 2.40 2.23 1x5oA8 GLN 20 HG3 -0.02 0.02 -0.03 -0.04 2.39 2.32 1x5oA8 GLN 20 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 1x5oA8 GLN 20 HE22 -0.01 -0.01 0.05 -0.04 7.69 7.68 1x5oA8 GLN 21 H -0.02 0.15 0.20 -0.55 8.47 8.25 1x5oA8 GLN 21 HA -0.02 0.15 0.91 -0.75 4.36 4.64 1x5oA8 GLN 21 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.17 1x5oA8 GLN 21 HB3 -0.02 0.04 -0.02 -0.04 2.02 1.99 1x5oA8 GLN 21 HG2 -0.01 0.17 -0.30 -0.04 2.40 2.22 1x5oA8 GLN 21 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 1x5oA8 GLN 21 HE21 -0.01 0.00 0.00 -0.04 6.97 6.92 1x5oA8 GLN 21 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 1x5oA8 GLU 22 H -0.03 0.16 0.16 -0.55 8.60 8.35 1x5oA8 GLU 22 HA -0.06 0.14 0.75 -0.75 4.29 4.36 1x5oA8 GLU 22 HB2 -0.03 0.03 0.14 -0.04 2.09 2.19 1x5oA8 GLU 22 HB3 -0.04 -0.08 0.08 -0.04 1.99 1.91 1x5oA8 GLU 22 HG2 -0.05 0.03 -0.06 -0.04 2.34 2.22 1x5oA8 GLU 22 HG3 -0.03 0.04 -0.02 -0.04 2.34 2.28 1x5oA8 GLN 23 H -0.07 0.18 0.08 -0.55 8.47 8.11 1x5oA8 GLN 23 HA -0.02 0.23 0.87 -0.75 4.36 4.69 1x5oA8 GLN 23 HB2 -0.04 0.01 0.07 -0.04 2.15 2.14 1x5oA8 GLN 23 HB3 -0.01 0.04 0.19 -0.04 2.02 2.21 1x5oA8 GLN 23 HG2 -0.01 0.02 -0.00 -0.04 2.40 2.36 1x5oA8 GLN 23 HG3 -0.02 0.00 -0.28 -0.04 2.39 2.04 1x5oA8 GLN 23 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1x5oA8 GLN 23 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 1x5oA8 ASP 24 H -0.02 0.09 -0.25 -0.55 8.40 7.66 1x5oA8 ASP 24 HA -0.01 -0.03 0.33 -0.75 4.63 4.17 1x5oA8 ASP 24 HB2 0.00 0.10 -0.34 -0.04 2.71 2.43 1x5oA8 ASP 24 HB3 0.01 -0.01 0.24 -0.04 2.70 2.90 1x5oA8 PRO 25 HA 0.03 0.36 0.35 -0.51 4.44 4.67 1x5oA8 PRO 25 HB2 -0.23 0.01 0.01 -0.04 2.28 2.03 1x5oA8 PRO 25 HB3 -0.38 0.07 0.04 -0.04 2.02 1.71 1x5oA8 PRO 25 HG2 -0.07 -0.02 -0.03 -0.04 2.03 1.88 1x5oA8 PRO 25 HG3 -0.17 0.03 0.03 -0.04 2.03 1.88 1x5oA8 PRO 25 HD2 -0.04 0.06 0.14 -0.04 3.68 3.80 1x5oA8 PRO 25 HD3 -0.08 -0.13 -0.04 -0.04 3.65 3.37 1x5oA8 THR 26 H 0.03 -0.04 -0.66 -0.55 8.28 7.06 1x5oA8 THR 26 HA 0.07 -0.03 0.20 -0.75 4.39 3.87 1x5oA8 THR 26 HB 0.03 0.09 -0.07 -0.04 4.32 4.33 1x5oA8 THR 26 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.13 1x5oA8 ASN 27 H 0.07 0.22 -0.30 -0.55 8.53 7.98 1x5oA8 ASN 27 HA 0.08 0.09 0.55 -0.75 4.76 4.72 1x5oA8 ASN 27 HB2 0.11 0.16 0.03 -0.04 2.88 3.15 1x5oA8 ASN 27 HB3 0.17 -0.03 -0.08 -0.04 2.79 2.81 1x5oA8 ASN 27 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.91 1x5oA8 ASN 27 HD22 -0.02 -0.03 -0.07 -0.04 7.74 7.58 1x5oA8 LEU 28 H 0.06 0.29 0.33 -0.55 8.37 8.50 1x5oA8 LEU 28 HA 0.09 0.08 0.98 -0.75 4.35 4.75 1x5oA8 LEU 28 HB2 -0.07 0.07 0.23 -0.04 1.64 1.84 1x5oA8 LEU 28 HB3 -0.12 -0.00 -0.07 -0.04 1.64 1.40 1x5oA8 LEU 28 HG 0.05 0.13 -0.13 -0.04 1.64 1.65 1x5oA8 LEU 28 HD13 -0.07 -0.03 0.04 -0.04 0.93 0.82 1x5oA8 LEU 28 HD23 -0.19 -0.01 -0.08 -0.04 0.89 0.56 1x5oA8 TYR 29 H 0.11 0.44 0.19 -0.55 8.29 8.47 1x5oA8 TYR 29 HA -0.36 0.05 0.68 -0.75 4.56 4.18 1x5oA8 TYR 29 HB2 0.01 0.03 0.11 -0.04 3.06 3.17 1x5oA8 TYR 29 HB3 -0.08 -0.04 0.21 -0.04 2.98 3.04 1x5oA8 TYR 29 HD2 0.01 -0.01 -0.20 -0.04 7.15 6.91 1x5oA8 TYR 29 HE2 0.07 -0.02 -0.09 -0.04 6.85 6.77 1x5oA8 ILE 30 H -0.57 0.30 0.28 -0.55 8.25 7.70 1x5oA8 ILE 30 HA -0.14 0.46 1.12 -0.75 4.18 4.86 1x5oA8 ILE 30 HB -0.30 0.13 0.26 -0.04 1.89 1.93 1x5oA8 ILE 30 HG12 -0.31 -0.02 -0.16 -0.04 1.49 0.96 1x5oA8 ILE 30 HG13 -0.26 -0.08 -0.31 -0.04 1.21 0.52 1x5oA8 ILE 30 HG23 -0.22 0.02 -0.10 -0.04 0.93 0.59 1x5oA8 ILE 30 HD13 -0.34 -0.00 -0.03 -0.04 0.88 0.47 1x5oA8 SER 31 H -0.08 0.57 0.34 -0.55 8.46 8.74 1x5oA8 SER 31 HA -0.10 0.20 1.12 -0.75 4.49 4.95 1x5oA8 SER 31 HB2 0.02 0.02 0.06 -0.04 3.95 4.00 1x5oA8 SER 31 HB3 0.01 -0.10 0.22 -0.04 3.93 4.02 1x5oA8 ASN 32 H -0.03 0.17 0.30 -0.55 8.53 8.41 1x5oA8 ASN 32 HA -0.03 -0.05 0.41 -0.75 4.76 4.34 1x5oA8 ASN 32 HB2 -0.06 -0.04 -0.11 -0.04 2.88 2.62 1x5oA8 ASN 32 HB3 -0.07 0.20 0.26 -0.04 2.79 3.14 1x5oA8 ASN 32 HD21 -0.07 0.34 0.00 -0.04 7.03 7.26 1x5oA8 ASN 32 HD22 -0.03 -0.08 0.00 -0.04 7.74 7.59 1x5oA8 LEU 33 H -0.04 0.34 0.10 -0.55 8.37 8.23 1x5oA8 LEU 33 HA -0.03 0.29 0.79 -0.75 4.35 4.64 1x5oA8 LEU 33 HB2 -0.05 -0.23 -0.33 -0.04 1.64 1.00 1x5oA8 LEU 33 HB3 -0.04 0.02 -0.11 -0.04 1.64 1.47 1x5oA8 LEU 33 HG -0.09 0.16 -0.63 -0.04 1.64 1.03 1x5oA8 LEU 33 HD13 -0.12 -0.04 -0.28 -0.04 0.93 0.44 1x5oA8 LEU 33 HD23 -0.09 0.07 -0.44 -0.04 0.89 0.39 1x5oA8 PRO 34 HA 0.00 0.06 0.45 -0.51 4.44 4.44 1x5oA8 PRO 34 HB2 0.01 -0.08 -0.06 -0.04 2.28 2.10 1x5oA8 PRO 34 HB3 0.01 0.14 0.08 -0.04 2.02 2.21 1x5oA8 PRO 34 HG2 -0.00 -0.09 0.01 -0.04 2.03 1.91 1x5oA8 PRO 34 HG3 0.01 0.16 0.01 -0.04 2.03 2.16 1x5oA8 PRO 34 HD2 -0.02 0.04 0.13 -0.04 3.68 3.80 1x5oA8 PRO 34 HD3 -0.00 0.28 0.16 -0.04 3.65 4.05 1x5oA8 LEU 35 H 0.00 0.21 0.18 -0.55 8.37 8.22 1x5oA8 LEU 35 HA -0.00 0.02 0.34 -0.75 4.35 3.95 1x5oA8 LEU 35 HB2 0.00 0.00 0.06 -0.04 1.64 1.67 1x5oA8 LEU 35 HB3 0.00 0.02 0.10 -0.04 1.64 1.73 1x5oA8 LEU 35 HG 0.00 -0.03 0.13 -0.04 1.64 1.70 1x5oA8 LEU 35 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 1x5oA8 LEU 35 HD23 -0.00 0.05 -0.01 -0.04 0.89 0.89 1x5oA8 SER 36 H 0.00 0.03 -0.47 -0.55 8.46 7.48 1x5oA8 SER 36 HA 0.00 0.15 0.55 -0.75 4.49 4.44 1x5oA8 SER 36 HB2 0.01 0.03 0.03 -0.04 3.95 3.97 1x5oA8 SER 36 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 1x5oA8 MET 37 H -0.00 0.38 -0.74 -0.55 8.47 7.56 1x5oA8 MET 37 HA -0.00 0.02 0.45 -0.75 4.52 4.24 1x5oA8 MET 37 HB2 -0.01 0.05 0.04 -0.04 2.15 2.19 1x5oA8 MET 37 HB3 -0.02 -0.01 -0.05 -0.04 2.03 1.92 1x5oA8 MET 37 HG2 -0.02 -0.06 -0.34 -0.04 2.63 2.17 1x5oA8 MET 37 HG3 -0.01 -0.12 0.02 -0.04 2.56 2.41 1x5oA8 MET 37 HE3 -0.03 0.01 -0.12 -0.04 2.10 1.91 1x5oA8 ASP 38 H -0.01 0.12 0.16 -0.55 8.40 8.13 1x5oA8 ASP 38 HA -0.01 0.24 0.83 -0.75 4.63 4.94 1x5oA8 ASP 38 HB2 -0.00 -0.10 0.04 -0.04 2.71 2.61 1x5oA8 ASP 38 HB3 -0.00 0.21 -0.05 -0.04 2.70 2.83 1x5oA8 GLU 39 H -0.01 0.27 0.09 -0.55 8.60 8.41 1x5oA8 GLU 39 HA -0.01 0.05 0.16 -0.75 4.29 3.74 1x5oA8 GLU 39 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.11 1x5oA8 GLU 39 HB3 -0.01 0.08 -0.07 -0.04 1.99 1.95 1x5oA8 GLU 39 HG2 -0.00 -0.06 -0.10 -0.04 2.34 2.14 1x5oA8 GLU 39 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 1x5oA8 GLN 40 H -0.00 -0.02 -0.74 -0.55 8.47 7.16 1x5oA8 GLN 40 HA 0.00 0.10 0.37 -0.75 4.36 4.07 1x5oA8 GLN 40 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 1x5oA8 GLN 40 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 1x5oA8 GLN 40 HG2 0.01 0.02 -0.07 -0.04 2.40 2.31 1x5oA8 GLN 40 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 1x5oA8 GLN 40 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 1x5oA8 GLN 40 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1x5oA8 GLU 41 H -0.00 0.17 0.05 -0.55 8.60 8.28 1x5oA8 GLU 41 HA 0.01 0.05 0.40 -0.75 4.29 3.99 1x5oA8 GLU 41 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 1x5oA8 GLU 41 HB3 -0.00 -0.10 0.17 -0.04 1.99 2.02 1x5oA8 GLU 41 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 1x5oA8 GLU 41 HG3 0.01 -0.01 -0.24 -0.04 2.34 2.06 1x5oA8 LEU 42 H -0.02 0.26 -0.21 -0.55 8.37 7.86 1x5oA8 LEU 42 HA -0.06 0.04 0.19 -0.75 4.35 3.76 1x5oA8 LEU 42 HB2 -0.06 -0.04 -0.10 -0.04 1.64 1.39 1x5oA8 LEU 42 HB3 -0.04 0.09 -0.14 -0.04 1.64 1.51 1x5oA8 LEU 42 HG -0.07 0.03 -0.39 -0.04 1.64 1.17 1x5oA8 LEU 42 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.62 1x5oA8 LEU 42 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.63 1x5oA8 GLU 43 H -0.02 0.27 -1.06 -0.55 8.60 7.25 1x5oA8 GLU 43 HA -0.03 0.07 0.67 -0.75 4.29 4.24 1x5oA8 GLU 43 HB2 -0.01 -0.03 -0.02 -0.04 2.09 2.00 1x5oA8 GLU 43 HB3 0.00 0.20 0.19 -0.04 1.99 2.33 1x5oA8 GLU 43 HG2 0.01 -0.01 -0.28 -0.04 2.34 2.02 1x5oA8 GLU 43 HG3 0.00 -0.06 -0.08 -0.04 2.34 2.17 1x5oA8 ASN 44 H 0.01 0.61 0.29 -0.55 8.53 8.90 1x5oA8 ASN 44 HA 0.04 -0.01 0.39 -0.75 4.76 4.43 1x5oA8 ASN 44 HB2 0.02 0.01 0.21 -0.04 2.88 3.08 1x5oA8 ASN 44 HB3 0.04 0.01 -0.02 -0.04 2.79 2.77 1x5oA8 ASN 44 HD21 0.02 -0.07 -0.21 -0.04 7.03 6.72 1x5oA8 ASN 44 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.61 1x5oA8 MET 45 H 0.03 0.52 -0.43 -0.55 8.47 8.04 1x5oA8 MET 45 HA 0.10 0.06 0.43 -0.75 4.52 4.35 1x5oA8 MET 45 HB2 0.30 -0.01 -0.04 -0.04 2.15 2.36 1x5oA8 MET 45 HB3 0.10 -0.04 -0.04 -0.04 2.03 2.00 1x5oA8 MET 45 HG2 -0.02 0.08 -0.28 -0.04 2.63 2.37 1x5oA8 MET 45 HG3 -0.09 0.01 -0.20 -0.04 2.56 2.23 1x5oA8 MET 45 HE3 -0.39 -0.00 -0.09 -0.04 2.10 1.57 1x5oA8 LEU 46 H -0.00 0.34 -0.29 -0.55 8.37 7.87 1x5oA8 LEU 46 HA -0.09 0.09 0.64 -0.75 4.35 4.24 1x5oA8 LEU 46 HB2 -0.04 0.06 0.09 -0.04 1.64 1.71 1x5oA8 LEU 46 HB3 -0.04 -0.12 0.05 -0.04 1.64 1.49 1x5oA8 LEU 46 HG -0.22 0.18 0.03 -0.04 1.64 1.59 1x5oA8 LEU 46 HD13 -0.16 -0.01 -0.03 -0.04 0.93 0.69 1x5oA8 LEU 46 HD23 -0.56 -0.01 -0.11 -0.04 0.89 0.16 1x5oA8 LYS 47 H 0.08 0.35 -0.33 -0.55 8.42 7.96 1x5oA8 LYS 47 HA 0.07 0.03 0.46 -0.75 4.32 4.13 1x5oA8 LYS 47 HB2 0.07 0.29 0.22 -0.04 1.87 2.42 1x5oA8 LYS 47 HB3 0.07 -0.05 -0.01 -0.04 1.79 1.75 1x5oA8 LYS 47 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.41 1x5oA8 LYS 47 HG3 0.04 -0.05 -0.27 -0.04 1.46 1.14 1x5oA8 LYS 47 HD2 0.04 0.01 0.00 -0.04 1.69 1.70 1x5oA8 LYS 47 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1x5oA8 LYS 47 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 1x5oA8 LYS 47 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1x5oA8 PRO 48 HA 0.07 0.04 0.33 -0.51 4.44 4.37 1x5oA8 PRO 48 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 1x5oA8 PRO 48 HB3 0.07 -0.04 0.08 -0.04 2.02 2.09 1x5oA8 PRO 48 HG2 0.45 0.13 -0.08 -0.04 2.03 2.49 1x5oA8 PRO 48 HG3 0.16 -0.02 0.05 -0.04 2.03 2.18 1x5oA8 PRO 48 HD2 0.20 0.03 -0.24 -0.04 3.68 3.63 1x5oA8 PRO 48 HD3 0.12 0.08 0.18 -0.04 3.65 3.99 1x5oA8 PHE 49 H 0.36 0.11 -1.31 -0.55 8.34 6.95 1x5oA8 PHE 49 HA -0.01 0.13 0.75 -0.75 4.62 4.74 1x5oA8 PHE 49 HB2 0.12 0.07 0.07 -0.04 3.15 3.36 1x5oA8 PHE 49 HB3 0.07 -0.11 -0.09 -0.04 3.06 2.89 1x5oA8 PHE 49 HD2 0.10 -0.12 -0.21 -0.04 7.28 7.02 1x5oA8 PHE 49 HE2 -0.11 -0.04 0.01 -0.04 7.38 7.20 1x5oA8 PHE 49 HZ -0.57 -0.03 -0.06 -0.04 7.32 6.62 1x5oA8 GLY 50 H 0.18 0.65 0.13 -0.55 8.43 8.85 1x5oA8 GLY 50 HA2 0.06 0.07 0.38 -0.51 4.01 4.00 1x5oA8 GLY 50 HA3 0.08 -0.09 0.32 -0.51 4.01 3.81 1x5oA8 GLN 51 H 0.04 0.06 0.13 -0.55 8.47 8.15 1x5oA8 GLN 51 HA 0.03 0.14 0.60 -0.75 4.36 4.38 1x5oA8 GLN 51 HB2 0.02 0.02 0.11 -0.04 2.15 2.27 1x5oA8 GLN 51 HB3 0.03 -0.12 0.21 -0.04 2.02 2.10 1x5oA8 GLN 51 HG2 0.02 -0.02 -0.20 -0.04 2.40 2.16 1x5oA8 GLN 51 HG3 0.02 0.09 -0.04 -0.04 2.39 2.42 1x5oA8 GLN 51 HE21 0.02 -0.06 0.01 -0.04 6.97 6.90 1x5oA8 GLN 51 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 1x5oA8 VAL 52 H 0.03 0.24 0.22 -0.55 8.24 8.17 1x5oA8 VAL 52 HA 0.01 0.01 0.50 -0.75 4.13 3.90 1x5oA8 VAL 52 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 1x5oA8 VAL 52 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 1x5oA8 VAL 52 HG23 0.02 0.04 -0.15 -0.04 0.95 0.82 1x5oA8 ILE 53 H 0.01 0.31 0.24 -0.55 8.25 8.26 1x5oA8 ILE 53 HA 0.01 0.13 0.72 -0.75 4.18 4.28 1x5oA8 ILE 53 HB 0.01 0.09 0.21 -0.04 1.89 2.16 1x5oA8 ILE 53 HG12 0.02 0.03 0.02 -0.04 1.49 1.51 1x5oA8 ILE 53 HG13 0.01 -0.01 -0.20 -0.04 1.21 0.97 1x5oA8 ILE 53 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 1x5oA8 ILE 53 HD13 0.01 0.00 -0.11 -0.04 0.88 0.75 1x5oA8 SER 54 H 0.00 0.23 0.25 -0.55 8.46 8.39 1x5oA8 SER 54 HA -0.00 0.18 0.67 -0.75 4.49 4.59 1x5oA8 SER 54 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 1x5oA8 SER 54 HB3 -0.00 0.11 -0.16 -0.04 3.93 3.84 1x5oA8 THR 55 H -0.00 0.24 0.16 -0.55 8.28 8.13 1x5oA8 THR 55 HA 0.00 0.33 1.03 -0.75 4.39 5.00 1x5oA8 THR 55 HB -0.02 0.01 -0.07 -0.04 4.32 4.19 1x5oA8 THR 55 HG23 -0.03 0.06 -0.32 -0.04 1.22 0.90 1x5oA8 ARG 56 H 0.03 0.81 0.36 -0.55 8.46 9.11 1x5oA8 ARG 56 HA 0.01 0.13 0.85 -0.75 4.34 4.57 1x5oA8 ARG 56 HB2 0.00 0.05 -0.16 -0.04 1.90 1.75 1x5oA8 ARG 56 HB3 0.06 -0.04 0.02 -0.04 1.80 1.80 1x5oA8 ARG 56 HG2 0.03 -0.04 -0.28 -0.04 1.67 1.34 1x5oA8 ARG 56 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 1x5oA8 ARG 56 HD2 -0.07 -0.02 -0.08 -0.04 3.22 3.00 1x5oA8 ARG 56 HD3 -0.05 0.01 -0.09 -0.04 3.22 3.06 1x5oA8 ILE 57 H 0.01 0.22 0.13 -0.55 8.25 8.06 1x5oA8 ILE 57 HA 0.01 0.21 1.18 -0.75 4.18 4.82 1x5oA8 ILE 57 HB -0.00 -0.02 0.12 -0.04 1.89 1.95 1x5oA8 ILE 57 HG12 -0.01 -0.10 -0.37 -0.04 1.49 0.96 1x5oA8 ILE 57 HG13 -0.02 -0.09 -0.28 -0.04 1.21 0.78 1x5oA8 ILE 57 HG23 -0.02 0.04 -0.05 -0.04 0.93 0.86 1x5oA8 ILE 57 HD13 -0.04 0.04 -0.16 -0.04 0.88 0.67 1x5oA8 LEU 58 H 0.05 0.39 0.21 -0.55 8.37 8.47 1x5oA8 LEU 58 HA 0.04 0.04 0.36 -0.75 4.35 4.04 1x5oA8 LEU 58 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 1x5oA8 LEU 58 HB3 0.04 0.05 -0.00 -0.04 1.64 1.69 1x5oA8 LEU 58 HG 0.29 -0.03 -0.03 -0.04 1.64 1.83 1x5oA8 LEU 58 HD13 0.16 0.01 -0.05 -0.04 0.93 1.01 1x5oA8 LEU 58 HD23 0.04 0.01 0.00 -0.04 0.89 0.91 1x5oA8 ARG 59 H 0.02 0.20 0.16 -0.55 8.46 8.29 1x5oA8 ARG 59 HA 0.01 0.13 0.49 -0.75 4.34 4.21 1x5oA8 ARG 59 HB2 0.00 -0.01 -0.02 -0.04 1.90 1.83 1x5oA8 ARG 59 HB3 0.00 0.01 -0.16 -0.04 1.80 1.61 1x5oA8 ARG 59 HG2 0.00 -0.04 -0.27 -0.04 1.67 1.31 1x5oA8 ARG 59 HG3 0.00 0.10 -0.23 -0.04 1.67 1.50 1x5oA8 ARG 59 HD2 0.00 -0.01 -0.16 -0.04 3.22 3.01 1x5oA8 ARG 59 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 1x5oA8 ASP 60 H 0.01 0.39 0.10 -0.55 8.40 8.35 1x5oA8 ASP 60 HA 0.01 0.17 0.56 -0.75 4.63 4.62 1x5oA8 ASP 60 HB2 0.01 0.36 0.17 -0.04 2.71 3.20 1x5oA8 ASP 60 HB3 0.01 -0.24 0.13 -0.04 2.70 2.55 1x5oA8 SER 61 H 0.01 0.17 0.17 -0.55 8.46 8.26 1x5oA8 SER 61 HA 0.00 0.11 0.34 -0.75 4.49 4.19 1x5oA8 SER 61 HB2 0.00 0.07 0.03 -0.04 3.95 4.01 1x5oA8 SER 61 HB3 0.01 0.03 0.16 -0.04 3.93 4.08 1x5oA8 SER 62 H 0.00 -0.01 -0.23 -0.55 8.46 7.68 1x5oA8 SER 62 HA 0.00 0.11 0.43 -0.75 4.49 4.28 1x5oA8 SER 62 HB2 0.00 -0.08 -0.01 -0.04 3.95 3.82 1x5oA8 SER 62 HB3 0.00 0.06 0.01 -0.04 3.93 3.96 1x5oA8 GLY 63 H 0.00 -0.09 -0.36 -0.55 8.43 7.43 1x5oA8 GLY 63 HA2 0.00 0.07 0.19 -0.51 4.01 3.76 1x5oA8 GLY 63 HA3 0.00 0.22 0.92 -0.51 4.01 4.64 1x5oA8 THR 64 H 0.00 -0.07 0.17 -0.55 8.28 7.83 1x5oA8 THR 64 HA 0.00 0.26 1.03 -0.75 4.39 4.93 1x5oA8 THR 64 HB 0.00 -0.06 0.12 -0.04 4.32 4.34 1x5oA8 THR 64 HG23 0.00 0.02 0.05 -0.04 1.22 1.24 1x5oA8 SER 65 H -0.00 0.22 0.22 -0.55 8.46 8.35 1x5oA8 SER 65 HA -0.00 0.42 0.50 -0.75 4.49 4.65 1x5oA8 SER 65 HB2 -0.01 0.14 0.22 -0.04 3.95 4.26 1x5oA8 SER 65 HB3 -0.00 -0.04 0.20 -0.04 3.93 4.05 1x5oA8 ARG 66 H -0.00 0.34 0.05 -0.55 8.46 8.30 1x5oA8 ARG 66 HA 0.00 0.23 0.82 -0.75 4.34 4.64 1x5oA8 ARG 66 HB2 0.01 -0.04 -0.04 -0.04 1.90 1.80 1x5oA8 ARG 66 HB3 0.01 0.02 0.12 -0.04 1.80 1.91 1x5oA8 ARG 66 HG2 0.01 0.09 -0.23 -0.04 1.67 1.50 1x5oA8 ARG 66 HG3 0.01 -0.08 -0.59 -0.04 1.67 0.97 1x5oA8 ARG 66 HD2 0.02 0.10 -0.22 -0.04 3.22 3.08 1x5oA8 ARG 66 HD3 0.03 -0.00 -0.09 -0.04 3.22 3.12 1x5oA8 GLY 67 H -0.01 0.10 -0.40 -0.55 8.43 7.57 1x5oA8 GLY 67 HA2 -0.03 0.15 0.15 -0.51 4.01 3.76 1x5oA8 GLY 67 HA3 -0.02 0.09 0.45 -0.51 4.01 4.02 1x5oA8 VAL 68 H -0.05 0.03 -0.24 -0.55 8.24 7.43 1x5oA8 VAL 68 HA -0.17 0.31 0.95 -0.75 4.13 4.47 1x5oA8 VAL 68 HB -0.08 -0.15 -0.01 -0.04 2.12 1.84 1x5oA8 VAL 68 HG13 -0.54 0.02 -0.09 -0.04 0.97 0.31 1x5oA8 VAL 68 HG23 -0.02 0.08 -0.16 -0.04 0.95 0.81 1x5oA8 GLY 69 H -0.32 0.67 0.25 -0.55 8.43 8.48 1x5oA8 GLY 69 HA2 -0.09 0.10 1.14 -0.51 4.01 4.65 1x5oA8 GLY 69 HA3 -0.14 -0.03 0.31 -0.51 4.01 3.64 1x5oA8 PHE 70 H 0.13 0.50 0.34 -0.55 8.34 8.76 1x5oA8 PHE 70 HA -0.15 0.31 1.01 -0.75 4.62 5.04 1x5oA8 PHE 70 HB2 -0.10 -0.06 0.11 -0.04 3.15 3.06 1x5oA8 PHE 70 HB3 -0.09 -0.00 -0.01 -0.04 3.06 2.91 1x5oA8 PHE 70 HD2 -0.13 -0.01 -0.09 -0.04 7.28 7.00 1x5oA8 PHE 70 HE2 -0.21 -0.01 -0.09 -0.04 7.38 7.03 1x5oA8 PHE 70 HZ -0.40 0.01 -0.07 -0.04 7.32 6.82 1x5oA8 ALA 71 H 0.00 0.29 0.31 -0.55 8.40 8.45 1x5oA8 ALA 71 HA 0.00 0.29 1.05 -0.75 4.34 4.93 1x5oA8 ALA 71 HB3 -0.09 0.01 -0.01 -0.04 1.41 1.28 1x5oA8 ARG 72 H 0.01 0.53 0.23 -0.55 8.46 8.68 1x5oA8 ARG 72 HA 0.03 0.20 0.64 -0.75 4.34 4.46 1x5oA8 ARG 72 HB2 0.02 -0.02 0.02 -0.04 1.90 1.88 1x5oA8 ARG 72 HB3 0.01 -0.10 0.16 -0.04 1.80 1.83 1x5oA8 ARG 72 HG2 0.02 0.13 -0.19 -0.04 1.67 1.59 1x5oA8 ARG 72 HG3 0.02 -0.04 -0.13 -0.04 1.67 1.48 1x5oA8 ARG 72 HD2 0.00 -0.02 -0.07 -0.04 3.22 3.10 1x5oA8 ARG 72 HD3 0.01 0.02 -0.11 -0.04 3.22 3.09 1x5oA8 MET 73 H 0.03 0.56 0.25 -0.55 8.47 8.76 1x5oA8 MET 73 HA 0.02 0.10 0.57 -0.75 4.52 4.46 1x5oA8 MET 73 HB2 0.05 0.08 0.14 -0.04 2.15 2.38 1x5oA8 MET 73 HB3 0.04 -0.11 0.08 -0.04 2.03 2.00 1x5oA8 MET 73 HG2 0.01 0.16 0.08 -0.04 2.63 2.84 1x5oA8 MET 73 HG3 0.02 -0.04 -0.05 -0.04 2.56 2.45 1x5oA8 MET 73 HE3 0.05 0.02 -0.19 -0.04 2.10 1.95 1x5oA8 GLU 74 H 0.03 0.35 0.24 -0.55 8.60 8.67 1x5oA8 GLU 74 HA 0.02 0.06 0.35 -0.75 4.29 3.97 1x5oA8 GLU 74 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 1x5oA8 GLU 74 HB3 0.02 0.12 0.19 -0.04 1.99 2.28 1x5oA8 GLU 74 HG2 0.03 0.04 0.16 -0.04 2.34 2.53 1x5oA8 GLU 74 HG3 0.03 -0.13 0.00 -0.04 2.34 2.21 1x5oA8 SER 75 H 0.04 0.10 -0.38 -0.55 8.46 7.67 1x5oA8 SER 75 HA 0.03 0.18 0.42 -0.75 4.49 4.36 1x5oA8 SER 75 HB2 0.02 0.18 -0.36 -0.04 3.95 3.76 1x5oA8 SER 75 HB3 0.03 -0.16 -0.06 -0.04 3.93 3.70 1x5oA8 THR 76 H 0.03 0.20 0.12 -0.55 8.28 8.09 1x5oA8 THR 76 HA 0.13 0.18 0.42 -0.75 4.39 4.37 1x5oA8 THR 76 HB 0.02 0.01 0.06 -0.04 4.32 4.37 1x5oA8 THR 76 HG23 0.05 0.02 -0.03 -0.04 1.22 1.21 1x5oA8 GLU 77 H 0.04 0.09 -0.10 -0.55 8.60 8.09 1x5oA8 GLU 77 HA 0.05 0.09 0.30 -0.75 4.29 3.98 1x5oA8 GLU 77 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 1x5oA8 GLU 77 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 1x5oA8 GLU 77 HG2 0.02 0.03 -0.05 -0.04 2.34 2.29 1x5oA8 GLU 77 HG3 0.03 0.05 -0.18 -0.04 2.34 2.20 1x5oA8 LYS 78 H 0.06 0.05 -0.63 -0.55 8.42 7.34 1x5oA8 LYS 78 HA 0.05 0.17 0.58 -0.75 4.32 4.37 1x5oA8 LYS 78 HB2 0.06 -0.01 0.07 -0.04 1.87 1.94 1x5oA8 LYS 78 HB3 0.07 0.06 -0.08 -0.04 1.79 1.80 1x5oA8 LYS 78 HG2 0.04 -0.07 -0.06 -0.04 1.46 1.33 1x5oA8 LYS 78 HG3 0.05 -0.09 0.05 -0.04 1.46 1.42 1x5oA8 LYS 78 HD2 0.06 0.15 0.02 -0.04 1.69 1.88 1x5oA8 LYS 78 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 1x5oA8 LYS 78 HE2 0.02 -0.08 0.01 -0.04 2.99 2.90 1x5oA8 LYS 78 HE3 0.03 -0.10 0.13 -0.04 2.99 3.00 1x5oA8 CYS 79 H 0.10 0.22 -0.00 -0.55 8.50 8.27 1x5oA8 CYS 79 HA 0.06 0.01 0.34 -0.75 4.58 4.24 1x5oA8 CYS 79 HB2 0.27 0.05 0.23 -0.04 2.97 3.48 1x5oA8 CYS 79 HB3 0.21 -0.02 -0.01 -0.04 2.97 3.12 1x5oA8 GLU 80 H 0.13 0.43 -0.34 -0.55 8.60 8.27 1x5oA8 GLU 80 HA 0.04 -0.02 0.34 -0.75 4.29 3.89 1x5oA8 GLU 80 HB2 0.09 0.15 0.06 -0.04 2.09 2.34 1x5oA8 GLU 80 HB3 0.08 0.02 -0.05 -0.04 1.99 2.00 1x5oA8 GLU 80 HG2 0.15 -0.01 0.01 -0.04 2.34 2.45 1x5oA8 GLU 80 HG3 0.21 -0.01 -0.02 -0.04 2.34 2.47 1x5oA8 ALA 81 H 0.06 0.23 -0.14 -0.55 8.40 8.01 1x5oA8 ALA 81 HA 0.02 -0.00 0.33 -0.75 4.34 3.93 1x5oA8 ALA 81 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 1x5oA8 VAL 82 H 0.15 0.40 -0.33 -0.55 8.24 7.91 1x5oA8 VAL 82 HA 0.69 0.03 0.38 -0.75 4.13 4.47 1x5oA8 VAL 82 HB 0.03 0.10 0.19 -0.04 2.12 2.40 1x5oA8 VAL 82 HG13 -0.29 -0.02 -0.15 -0.04 0.97 0.47 1x5oA8 VAL 82 HG23 0.14 -0.02 -0.09 -0.04 0.95 0.95 1x5oA8 ILE 83 H 0.02 0.50 0.07 -0.55 8.25 8.30 1x5oA8 ILE 83 HA 0.03 -0.06 0.33 -0.75 4.18 3.72 1x5oA8 ILE 83 HB -0.10 0.03 0.14 -0.04 1.89 1.92 1x5oA8 ILE 83 HG12 -0.21 -0.08 -0.11 -0.04 1.49 1.05 1x5oA8 ILE 83 HG13 -0.19 0.12 0.05 -0.04 1.21 1.14 1x5oA8 ILE 83 HG23 -0.09 0.00 -0.11 -0.04 0.93 0.69 1x5oA8 ILE 83 HD13 -0.77 -0.02 -0.09 -0.04 0.88 -0.04 1x5oA8 GLY 84 H 0.08 0.57 -0.05 -0.55 8.43 8.48 1x5oA8 GLY 84 HA2 0.07 -0.05 0.32 -0.51 4.01 3.84 1x5oA8 GLY 84 HA3 0.14 -0.02 0.25 -0.51 4.01 3.87 1x5oA8 HIS 85 H 0.32 0.31 -0.66 -0.55 8.41 7.84 1x5oA8 HIS 85 HA 0.04 0.07 0.72 -0.75 4.63 4.71 1x5oA8 HIS 85 HB2 0.30 0.18 0.28 -0.04 3.26 3.98 1x5oA8 HIS 85 HB3 0.08 -0.08 0.01 -0.04 3.20 3.16 1x5oA8 HIS 85 HD2 0.02 -0.07 -0.18 -0.04 6.97 6.70 1x5oA8 HIS 85 HE1 -0.14 -0.05 -0.01 -0.04 7.75 7.50 1x5oA8 PHE 86 H 0.45 0.44 0.22 -0.55 8.34 8.90 1x5oA8 PHE 86 HA 0.06 -0.08 0.29 -0.75 4.62 4.14 1x5oA8 PHE 86 HB2 -0.02 0.04 -0.08 -0.04 3.15 3.05 1x5oA8 PHE 86 HB3 -0.07 -0.05 -0.12 -0.04 3.06 2.77 1x5oA8 PHE 86 HD2 -0.10 0.01 0.01 -0.04 7.28 7.16 1x5oA8 PHE 86 HE2 -1.14 -0.04 -0.09 -0.04 7.38 6.07 1x5oA8 PHE 86 HZ -0.76 0.04 -0.42 -0.04 7.32 6.14 1x5oA8 ASN 87 H 0.17 0.42 -0.21 -0.55 8.53 8.35 1x5oA8 ASN 87 HA 0.02 -0.13 0.45 -0.75 4.76 4.35 1x5oA8 ASN 87 HB2 0.02 -0.16 0.11 -0.04 2.88 2.81 1x5oA8 ASN 87 HB3 0.05 0.20 0.06 -0.04 2.79 3.05 1x5oA8 ASN 87 HD21 0.00 -0.11 -0.08 -0.04 7.03 6.81 1x5oA8 ASN 87 HD22 0.01 0.12 -0.03 -0.04 7.74 7.80 1x5oA8 GLY 88 H -0.03 0.27 0.43 -0.55 8.43 8.55 1x5oA8 GLY 88 HA2 -0.08 -0.13 0.38 -0.51 4.01 3.67 1x5oA8 GLY 88 HA3 0.01 0.08 0.74 -0.51 4.01 4.32 1x5oA8 LYS 89 H -0.07 0.30 0.40 -0.55 8.42 8.50 1x5oA8 LYS 89 HA 0.11 0.15 0.96 -0.75 4.32 4.79 1x5oA8 LYS 89 HB2 -0.01 0.31 -0.10 -0.04 1.87 2.03 1x5oA8 LYS 89 HB3 -0.05 -0.15 -0.00 -0.04 1.79 1.55 1x5oA8 LYS 89 HG2 -0.08 -0.06 -0.13 -0.04 1.46 1.15 1x5oA8 LYS 89 HG3 0.04 -0.10 -0.01 -0.04 1.46 1.35 1x5oA8 LYS 89 HD2 0.05 0.10 0.02 -0.04 1.69 1.81 1x5oA8 LYS 89 HD3 -0.02 0.10 -0.15 -0.04 1.68 1.57 1x5oA8 LYS 89 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1x5oA8 LYS 89 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.86 1x5oA8 PHE 90 H 0.31 0.20 0.11 -0.55 8.34 8.40 1x5oA8 PHE 90 HA 0.02 0.16 0.94 -0.75 4.62 4.98 1x5oA8 PHE 90 HB2 0.00 -0.04 0.11 -0.04 3.15 3.18 1x5oA8 PHE 90 HB3 0.01 0.09 -0.07 -0.04 3.06 3.05 1x5oA8 PHE 90 HD2 0.00 0.02 -0.19 -0.04 7.28 7.07 1x5oA8 PHE 90 HE2 0.00 0.21 -0.14 -0.04 7.38 7.42 1x5oA8 PHE 90 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.20 1x5oA8 ILE 91 H 0.06 0.17 0.09 -0.55 8.25 8.02 1x5oA8 ILE 91 HA 0.06 0.09 0.59 -0.75 4.18 4.17 1x5oA8 ILE 91 HB 0.06 0.04 0.04 -0.04 1.89 1.99 1x5oA8 ILE 91 HG12 0.04 0.04 0.07 -0.04 1.49 1.60 1x5oA8 ILE 91 HG13 0.05 0.01 -0.08 -0.04 1.21 1.15 1x5oA8 ILE 91 HG23 0.10 0.00 -0.07 -0.04 0.93 0.92 1x5oA8 ILE 91 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.79 1x5oA8 LYS 92 H 0.05 0.07 0.13 -0.55 8.42 8.11 1x5oA8 LYS 92 HA 0.05 0.17 0.66 -0.75 4.32 4.44 1x5oA8 LYS 92 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 1x5oA8 LYS 92 HB3 0.03 0.02 0.07 -0.04 1.79 1.88 1x5oA8 LYS 92 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.41 1x5oA8 LYS 92 HG3 0.03 0.02 -0.42 -0.04 1.46 1.04 1x5oA8 LYS 92 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1x5oA8 LYS 92 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1x5oA8 LYS 92 HE2 0.02 0.00 -0.17 -0.04 2.99 2.80 1x5oA8 LYS 92 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1x5oA8 THR 93 H 0.03 0.15 0.15 -0.55 8.28 8.06 1x5oA8 THR 93 HA 0.02 0.17 0.86 -0.75 4.39 4.69 1x5oA8 THR 93 HB 0.02 0.05 -0.14 -0.04 4.32 4.20 1x5oA8 THR 93 HG23 0.02 0.04 -0.32 -0.04 1.22 0.92 1x5oA8 PRO 94 HA 0.01 0.11 0.39 -0.51 4.44 4.45 1x5oA8 PRO 94 HB2 0.01 0.09 -0.06 -0.04 2.28 2.28 1x5oA8 PRO 94 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1x5oA8 PRO 94 HG2 0.01 0.00 -0.08 -0.04 2.03 1.93 1x5oA8 PRO 94 HG3 0.01 0.00 0.02 -0.04 2.03 2.02 1x5oA8 PRO 94 HD2 0.01 0.09 0.13 -0.04 3.68 3.87 1x5oA8 PRO 94 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 1x5oA8 PRO 95 HA 0.01 0.09 0.46 -0.51 4.44 4.49 1x5oA8 PRO 95 HB2 0.01 0.03 0.18 -0.04 2.28 2.45 1x5oA8 PRO 95 HB3 0.01 0.04 0.14 -0.04 2.02 2.16 1x5oA8 PRO 95 HG2 0.01 0.03 0.15 -0.04 2.03 2.17 1x5oA8 PRO 95 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1x5oA8 PRO 95 HD2 0.01 0.07 0.17 -0.04 3.68 3.88 1x5oA8 PRO 95 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 1x5oA8 GLY 96 H 0.01 0.32 0.34 -0.55 8.43 8.56 1x5oA8 GLY 96 HA2 0.01 -0.01 0.29 -0.51 4.01 3.78 1x5oA8 GLY 96 HA3 0.01 0.16 0.71 -0.51 4.01 4.37 1x5oA8 VAL 97 H 0.01 0.37 0.12 -0.55 8.24 8.19 1x5oA8 VAL 97 HA 0.01 0.17 0.93 -0.75 4.13 4.48 1x5oA8 VAL 97 HB 0.01 0.00 -0.02 -0.04 2.12 2.07 1x5oA8 VAL 97 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1x5oA8 VAL 97 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 1x5oA8 SER 98 H 0.01 0.11 0.12 -0.55 8.46 8.14 1x5oA8 SER 98 HA 0.01 0.11 0.71 -0.75 4.49 4.57 1x5oA8 SER 98 HB2 0.01 -0.01 0.06 -0.04 3.95 3.96 1x5oA8 SER 98 HB3 0.01 -0.05 0.08 -0.04 3.93 3.92 1x5oA8 ALA 99 H 0.02 0.11 0.17 -0.55 8.40 8.15 1x5oA8 ALA 99 HA 0.03 0.06 0.39 -0.75 4.34 4.06 1x5oA8 ALA 99 HB3 0.04 0.03 0.10 -0.04 1.41 1.53 1x5oA8 PRO 100 HA 0.04 -0.00 0.39 -0.51 4.44 4.35 1x5oA8 PRO 100 HB2 0.04 0.10 0.06 -0.04 2.28 2.44 1x5oA8 PRO 100 HB3 0.02 -0.09 0.07 -0.04 2.02 1.98 1x5oA8 PRO 100 HG2 0.08 0.12 -0.02 -0.04 2.03 2.17 1x5oA8 PRO 100 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1x5oA8 PRO 100 HD2 0.06 0.17 0.16 -0.04 3.68 4.03 1x5oA8 PRO 100 HD3 0.03 0.08 0.15 -0.04 3.65 3.87 1x5oA8 THR 101 H 0.06 -0.04 0.18 -0.55 8.28 7.93 1x5oA8 THR 101 HA 0.13 0.25 0.89 -0.75 4.39 4.90 1x5oA8 THR 101 HB 0.07 0.00 -0.02 -0.04 4.32 4.33 1x5oA8 THR 101 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 1x5oA8 GLU 102 H 0.05 -0.15 0.15 -0.55 8.60 8.11 1x5oA8 GLU 102 HA 0.08 0.16 0.72 -0.75 4.29 4.49 1x5oA8 GLU 102 HB2 -0.02 0.00 0.11 -0.04 2.09 2.15 1x5oA8 GLU 102 HB3 -0.02 0.08 0.11 -0.04 1.99 2.12 1x5oA8 GLU 102 HG2 0.03 0.04 -0.03 -0.04 2.34 2.34 1x5oA8 GLU 102 HG3 0.02 -0.12 0.05 -0.04 2.34 2.25 1x5oA8 PRO 103 HA -1.11 0.14 0.32 -0.51 4.44 3.28 1x5oA8 PRO 103 HB2 -0.30 0.00 -0.00 -0.04 2.28 1.94 1x5oA8 PRO 103 HB3 -0.76 0.06 -0.02 -0.04 2.02 1.27 1x5oA8 PRO 103 HG2 -0.12 -0.01 -0.03 -0.04 2.03 1.83 1x5oA8 PRO 103 HG3 -0.06 0.04 0.04 -0.04 2.03 2.02 1x5oA8 PRO 103 HD2 -0.04 0.01 0.22 -0.04 3.68 3.82 1x5oA8 PRO 103 HD3 0.03 0.19 0.20 -0.04 3.65 4.03 1x5oA8 LEU 104 H -0.29 0.38 0.29 -0.55 8.37 8.21 1x5oA8 LEU 104 HA -0.09 0.29 0.82 -0.75 4.35 4.60 1x5oA8 LEU 104 HB2 0.05 0.05 0.25 -0.04 1.64 1.94 1x5oA8 LEU 104 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.50 1x5oA8 LEU 104 HG -0.05 0.06 0.12 -0.04 1.64 1.73 1x5oA8 LEU 104 HD13 0.19 -0.03 -0.05 -0.04 0.93 1.00 1x5oA8 LEU 104 HD23 -0.05 0.04 -0.06 -0.04 0.89 0.77 1x5oA8 LEU 105 H -0.07 0.40 0.17 -0.55 8.37 8.32 1x5oA8 LEU 105 HA -0.04 0.10 0.80 -0.75 4.35 4.45 1x5oA8 LEU 105 HB2 -0.04 0.04 -0.03 -0.04 1.64 1.57 1x5oA8 LEU 105 HB3 -0.03 -0.09 0.09 -0.04 1.64 1.57 1x5oA8 LEU 105 HG -0.04 0.08 -0.31 -0.04 1.64 1.33 1x5oA8 LEU 105 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 1x5oA8 LEU 105 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.70 1x5oA8 CYS 106 H -0.04 0.21 0.20 -0.55 8.50 8.32 1x5oA8 CYS 106 HA -0.08 0.46 1.04 -0.75 4.58 5.24 1x5oA8 CYS 106 HB2 -0.05 0.01 0.05 -0.04 2.97 2.94 1x5oA8 CYS 106 HB3 -0.13 -0.07 -0.07 -0.04 2.97 2.65 1x5oA8 LYS 107 H -0.04 0.36 0.19 -0.55 8.42 8.38 1x5oA8 LYS 107 HA -0.11 0.05 0.62 -0.75 4.32 4.12 1x5oA8 LYS 107 HB2 -0.03 0.02 0.01 -0.04 1.87 1.83 1x5oA8 LYS 107 HB3 -0.05 0.10 -0.21 -0.04 1.79 1.59 1x5oA8 LYS 107 HG2 -0.03 0.10 -0.08 -0.04 1.46 1.41 1x5oA8 LYS 107 HG3 -0.03 -0.03 -0.10 -0.04 1.46 1.26 1x5oA8 LYS 107 HD2 -0.15 0.02 -0.09 -0.04 1.69 1.44 1x5oA8 LYS 107 HD3 -0.15 0.00 -0.11 -0.04 1.68 1.38 1x5oA8 LYS 107 HE2 -0.68 -0.00 -0.09 -0.04 2.99 2.17 1x5oA8 LYS 107 HE3 -0.94 -0.04 -0.07 -0.04 2.99 1.90 1x5oA8 PHE 108 H -0.12 0.12 0.12 -0.55 8.34 7.91 1x5oA8 PHE 108 HA 0.04 0.04 0.48 -0.75 4.62 4.43 1x5oA8 PHE 108 HB2 0.02 -0.04 0.16 -0.04 3.15 3.25 1x5oA8 PHE 108 HB3 0.03 0.10 0.01 -0.04 3.06 3.16 1x5oA8 PHE 108 HD2 0.02 0.12 0.08 -0.04 7.28 7.46 1x5oA8 PHE 108 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 1x5oA8 PHE 108 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.21 1x5oA8 SER 109 H 0.25 0.26 0.41 -0.55 8.46 8.83 1x5oA8 SER 109 HA 0.24 0.01 0.54 -0.75 4.49 4.53 1x5oA8 SER 109 HB2 0.34 -0.12 -0.12 -0.04 3.95 4.00 1x5oA8 SER 109 HB3 0.22 0.16 -0.11 -0.04 3.93 4.16 1x5oA8 GLY 110 H 0.16 0.01 0.13 -0.55 8.43 8.17 1x5oA8 GLY 110 HA2 0.06 0.11 0.46 -0.51 4.01 4.13 1x5oA8 GLY 110 HA3 0.06 -0.02 0.33 -0.51 4.01 3.87 1x5oA8 PRO 111 HA 0.01 0.08 0.42 -0.51 4.44 4.44 1x5oA8 PRO 111 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 1x5oA8 PRO 111 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 1x5oA8 PRO 111 HG2 0.01 0.01 0.03 -0.04 2.03 2.03 1x5oA8 PRO 111 HG3 0.00 0.00 0.07 -0.04 2.03 2.06 1x5oA8 PRO 111 HD2 0.02 0.03 0.20 -0.04 3.68 3.89 1x5oA8 PRO 111 HD3 0.01 0.16 0.21 -0.04 3.65 3.99 1x5oA8 SER 112 H -0.00 0.07 0.10 -0.55 8.46 8.08 1x5oA8 SER 112 HA -0.03 0.00 0.30 -0.75 4.49 4.01 1x5oA8 SER 112 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.91 1x5oA8 SER 112 HB3 -0.03 0.05 -0.09 -0.04 3.93 3.82 1x5oA8 SER 113 H -0.02 0.07 0.11 -0.55 8.46 8.08 1x5oA8 SER 113 HA -0.00 0.09 0.47 -0.75 4.49 4.29 1x5oA8 SER 113 HB2 -0.02 -0.03 0.18 -0.04 3.95 4.04 1x5oA8 SER 113 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.91 1x5oA8 GLY 114 H -0.00 0.23 0.15 -0.55 8.43 8.26 1x5oA8 GLY 114 HA2 -0.01 0.11 0.24 -0.51 4.01 3.84 1x5oA8 GLY 114 HA3 -0.01 0.04 0.18 -0.51 4.01 3.71