============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 15 0.900 2.325 14.758 0.763 -99.200 -91.000 HIS 34 0.900 9.451 1.104 -7.724 -99.200 -91.000 PHE 46 1.000 1.320 -4.805 0.499 -99.200 -91.000 TYR 65 0.840 -9.968 10.488 2.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p8gA9 MET 1 HA 0.04 -0.08 0.02 -0.75 4.52 3.76 1p8gA9 MET 1 HB2 0.02 0.03 -0.00 -0.04 2.15 2.15 1p8gA9 MET 1 HB3 0.01 -0.00 0.06 -0.04 2.03 2.05 1p8gA9 MET 1 HG2 0.01 -0.03 -0.20 -0.04 2.63 2.37 1p8gA9 MET 1 HG3 0.01 0.04 -0.08 -0.04 2.56 2.48 1p8gA9 MET 1 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.95 1p8gA9 GLU 2 H 0.04 0.48 0.12 -0.55 8.60 8.69 1p8gA9 GLU 2 HA -0.02 0.13 0.81 -0.75 4.29 4.46 1p8gA9 GLU 2 HB2 0.08 -0.04 0.24 -0.04 2.09 2.33 1p8gA9 GLU 2 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.91 1p8gA9 GLU 2 HG2 0.02 0.24 -0.13 -0.04 2.34 2.43 1p8gA9 GLU 2 HG3 0.04 -0.09 -0.05 -0.04 2.34 2.20 1p8gA9 GLN 3 H -0.06 0.22 0.09 -0.55 8.47 8.17 1p8gA9 GLN 3 HA -0.19 0.04 0.67 -0.75 4.36 4.13 1p8gA9 GLN 3 HB2 -0.08 -0.00 0.03 -0.04 2.15 2.06 1p8gA9 GLN 3 HB3 -0.07 0.02 0.17 -0.04 2.02 2.10 1p8gA9 GLN 3 HG2 -0.08 0.00 -0.09 -0.04 2.40 2.18 1p8gA9 GLN 3 HG3 -0.12 0.03 -0.23 -0.04 2.39 2.03 1p8gA9 GLN 3 HE21 -0.12 -0.03 -0.16 -0.04 6.97 6.62 1p8gA9 GLN 3 HE22 -0.12 0.01 -0.07 -0.04 7.69 7.46 1p8gA9 LYS 4 H -0.38 0.61 0.28 -0.55 8.42 8.37 1p8gA9 LYS 4 HA -0.10 0.16 0.63 -0.75 4.32 4.26 1p8gA9 LYS 4 HB2 -0.15 -0.01 -0.02 -0.04 1.87 1.64 1p8gA9 LYS 4 HB3 -0.05 -0.02 0.10 -0.04 1.79 1.78 1p8gA9 LYS 4 HG2 -0.05 0.17 -0.08 -0.04 1.46 1.46 1p8gA9 LYS 4 HG3 -0.08 -0.13 -0.64 -0.04 1.46 0.57 1p8gA9 LYS 4 HD2 0.04 -0.08 -0.05 -0.04 1.69 1.56 1p8gA9 LYS 4 HD3 0.00 0.13 -0.05 -0.04 1.68 1.72 1p8gA9 LYS 4 HE2 -0.01 0.06 -0.08 -0.04 2.99 2.92 1p8gA9 LYS 4 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.82 1p8gA9 THR 5 H -0.05 0.23 0.17 -0.55 8.28 8.09 1p8gA9 THR 5 HA -0.05 0.27 1.09 -0.75 4.39 4.95 1p8gA9 THR 5 HB -0.02 -0.00 0.18 -0.04 4.32 4.44 1p8gA9 THR 5 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 1p8gA9 LEU 6 H 0.04 0.26 0.06 -0.55 8.37 8.18 1p8gA9 LEU 6 HA 0.09 0.02 0.44 -0.75 4.35 4.14 1p8gA9 LEU 6 HB2 0.18 0.00 0.04 -0.04 1.64 1.82 1p8gA9 LEU 6 HB3 0.10 0.06 -0.15 -0.04 1.64 1.60 1p8gA9 LEU 6 HG 0.32 -0.04 -0.09 -0.04 1.64 1.79 1p8gA9 LEU 6 HD13 0.11 0.04 -0.11 -0.04 0.93 0.92 1p8gA9 LEU 6 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 1p8gA9 GLN 7 H 0.04 0.64 0.07 -0.55 8.47 8.68 1p8gA9 GLN 7 HA 0.02 0.03 0.38 -0.75 4.36 4.04 1p8gA9 GLN 7 HB2 0.02 0.13 0.17 -0.04 2.15 2.43 1p8gA9 GLN 7 HB3 0.03 -0.25 0.17 -0.04 2.02 1.93 1p8gA9 GLN 7 HG2 0.01 0.07 -0.00 -0.04 2.40 2.44 1p8gA9 GLN 7 HG3 0.02 -0.01 -0.04 -0.04 2.39 2.31 1p8gA9 GLN 7 HE21 0.01 0.01 -0.21 -0.04 6.97 6.75 1p8gA9 GLN 7 HE22 0.01 0.09 -0.05 -0.04 7.69 7.70 1p8gA9 VAL 8 H 0.02 0.21 0.04 -0.55 8.24 7.96 1p8gA9 VAL 8 HA 0.02 0.04 0.56 -0.75 4.13 4.01 1p8gA9 VAL 8 HB 0.02 -0.07 0.01 -0.04 2.12 2.04 1p8gA9 VAL 8 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 1p8gA9 VAL 8 HG23 0.03 0.08 -0.19 -0.04 0.95 0.83 1p8gA9 GLU 9 H 0.02 0.08 -0.07 -0.55 8.60 8.09 1p8gA9 GLU 9 HA 0.02 0.18 0.72 -0.75 4.29 4.45 1p8gA9 GLU 9 HB2 0.02 0.09 -0.06 -0.04 2.09 2.10 1p8gA9 GLU 9 HB3 0.02 0.04 -0.01 -0.04 1.99 2.00 1p8gA9 GLU 9 HG2 0.04 -0.04 0.11 -0.04 2.34 2.42 1p8gA9 GLU 9 HG3 0.04 0.11 -0.00 -0.04 2.34 2.44 1p8gA9 GLY 10 H 0.01 0.26 0.04 -0.55 8.43 8.19 1p8gA9 GLY 10 HA2 0.00 -0.01 0.47 -0.51 4.01 3.95 1p8gA9 GLY 10 HA3 0.01 0.02 0.33 -0.51 4.01 3.85 1p8gA9 MET 11 H 0.02 0.27 0.09 -0.55 8.47 8.30 1p8gA9 MET 11 HA 0.05 0.12 0.59 -0.75 4.52 4.52 1p8gA9 MET 11 HB2 0.07 0.03 0.07 -0.04 2.15 2.28 1p8gA9 MET 11 HB3 0.07 0.04 0.08 -0.04 2.03 2.18 1p8gA9 MET 11 HG2 0.03 0.15 -0.10 -0.04 2.63 2.67 1p8gA9 MET 11 HG3 0.03 -0.14 -0.51 -0.04 2.56 1.90 1p8gA9 MET 11 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.02 1p8gA9 SER 12 H 0.04 0.09 -0.13 -0.55 8.46 7.91 1p8gA9 SER 12 HA 0.23 0.19 0.51 -0.75 4.49 4.66 1p8gA9 SER 12 HB2 -0.22 0.08 -0.08 -0.04 3.95 3.69 1p8gA9 SER 12 HB3 -0.11 -0.15 0.09 -0.04 3.93 3.73 1p8gA9 CYS 13 H 0.00 0.21 0.20 -0.55 8.50 8.37 1p8gA9 CYS 13 HA 0.03 0.12 0.45 -0.75 4.58 4.43 1p8gA9 CYS 13 HB2 0.04 0.14 -0.29 -0.04 2.97 2.83 1p8gA9 CYS 13 HB3 0.02 0.10 0.01 -0.04 2.97 3.06 1p8gA9 GLN 14 H 0.03 0.18 0.15 -0.55 8.47 8.28 1p8gA9 GLN 14 HA 0.03 0.04 0.55 -0.75 4.36 4.22 1p8gA9 GLN 14 HB2 0.03 0.06 0.17 -0.04 2.15 2.36 1p8gA9 GLN 14 HB3 0.05 0.07 -0.01 -0.04 2.02 2.09 1p8gA9 GLN 14 HG2 0.04 0.08 0.05 -0.04 2.40 2.52 1p8gA9 GLN 14 HG3 0.04 -0.17 0.15 -0.04 2.39 2.36 1p8gA9 GLN 14 HE21 0.01 -0.00 0.04 -0.04 6.97 6.98 1p8gA9 GLN 14 HE22 0.01 0.05 0.02 -0.04 7.69 7.73 1p8gA9 HIS 15 H 0.05 0.17 0.17 -0.55 8.41 8.25 1p8gA9 HIS 15 HA -0.02 0.06 0.33 -0.75 4.63 4.24 1p8gA9 HIS 15 HB2 -0.01 0.01 -0.26 -0.04 3.26 2.96 1p8gA9 HIS 15 HB3 -0.02 0.19 0.12 -0.04 3.20 3.45 1p8gA9 HIS 15 HD2 -0.01 0.02 0.01 -0.04 6.97 6.94 1p8gA9 HIS 15 HE1 -0.02 0.06 -0.05 -0.04 7.75 7.70 1p8gA9 CYS 16 H 0.01 0.31 -0.57 -0.55 8.50 7.71 1p8gA9 CYS 16 HA -0.02 0.09 0.31 -0.75 4.58 4.20 1p8gA9 CYS 16 HB2 -0.01 0.24 0.15 -0.04 2.97 3.31 1p8gA9 CYS 16 HB3 -0.03 -0.00 0.00 -0.04 2.97 2.90 1p8gA9 VAL 17 H -0.05 0.12 -0.13 -0.55 8.24 7.62 1p8gA9 VAL 17 HA -0.05 0.04 0.31 -0.75 4.13 3.68 1p8gA9 VAL 17 HB -0.04 -0.04 0.08 -0.04 2.12 2.08 1p8gA9 VAL 17 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.76 1p8gA9 VAL 17 HG23 -0.04 -0.01 0.06 -0.04 0.95 0.92 1p8gA9 LYS 18 H -0.19 0.33 -0.77 -0.55 8.42 7.24 1p8gA9 LYS 18 HA -0.12 0.15 0.79 -0.75 4.32 4.38 1p8gA9 LYS 18 HB2 -0.96 0.09 0.12 -0.04 1.87 1.09 1p8gA9 LYS 18 HB3 -0.23 0.01 0.08 -0.04 1.79 1.61 1p8gA9 LYS 18 HG2 -0.24 0.04 0.01 -0.04 1.46 1.23 1p8gA9 LYS 18 HG3 -0.19 0.11 -0.13 -0.04 1.46 1.21 1p8gA9 LYS 18 HD2 -0.33 -0.19 -0.20 -0.04 1.69 0.92 1p8gA9 LYS 18 HD3 -0.76 0.03 0.01 -0.04 1.68 0.92 1p8gA9 LYS 18 HE2 -0.12 0.07 -0.03 -0.04 2.99 2.86 1p8gA9 LYS 18 HE3 -0.12 0.00 -0.09 -0.04 2.99 2.74 1p8gA9 ALA 19 H -0.06 0.56 0.23 -0.55 8.40 8.58 1p8gA9 ALA 19 HA 0.06 0.08 0.38 -0.75 4.34 4.10 1p8gA9 ALA 19 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1p8gA9 VAL 20 H -0.03 0.53 0.01 -0.55 8.24 8.19 1p8gA9 VAL 20 HA -0.01 0.05 0.32 -0.75 4.13 3.74 1p8gA9 VAL 20 HB -0.02 -0.01 -0.01 -0.04 2.12 2.04 1p8gA9 VAL 20 HG13 0.01 0.01 -0.05 -0.04 0.97 0.91 1p8gA9 VAL 20 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.91 1p8gA9 GLU 21 H -0.03 0.13 -0.82 -0.55 8.60 7.34 1p8gA9 GLU 21 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 1p8gA9 GLU 21 HB2 -0.04 0.02 0.06 -0.04 2.09 2.09 1p8gA9 GLU 21 HB3 -0.04 0.03 0.23 -0.04 1.99 2.17 1p8gA9 GLU 21 HG2 -0.02 -0.01 0.16 -0.04 2.34 2.43 1p8gA9 GLU 21 HG3 -0.05 0.04 0.16 -0.04 2.34 2.45 1p8gA9 THR 22 H -0.01 0.63 0.11 -0.55 8.28 8.46 1p8gA9 THR 22 HA 0.01 0.01 0.18 -0.75 4.39 3.83 1p8gA9 THR 22 HB 0.02 0.07 0.08 -0.04 4.32 4.46 1p8gA9 THR 22 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.12 1p8gA9 SER 23 H 0.00 0.51 -0.32 -0.55 8.46 8.11 1p8gA9 SER 23 HA -0.00 0.02 0.24 -0.75 4.49 4.00 1p8gA9 SER 23 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 1p8gA9 SER 23 HB3 -0.01 0.07 -0.36 -0.04 3.93 3.59 1p8gA9 VAL 24 H 0.02 0.41 -0.10 -0.55 8.24 8.02 1p8gA9 VAL 24 HA -0.01 0.01 0.46 -0.75 4.13 3.83 1p8gA9 VAL 24 HB 0.07 0.17 0.20 -0.04 2.12 2.52 1p8gA9 VAL 24 HG13 0.22 -0.04 -0.07 -0.04 0.97 1.04 1p8gA9 VAL 24 HG23 0.04 0.02 -0.00 -0.04 0.95 0.97 1p8gA9 GLY 25 H 0.03 0.68 -0.12 -0.55 8.43 8.47 1p8gA9 GLY 25 HA2 0.04 -0.05 0.24 -0.51 4.01 3.73 1p8gA9 GLY 25 HA3 0.02 -0.03 0.17 -0.51 4.01 3.66 1p8gA9 GLU 26 H 0.01 0.33 -0.77 -0.55 8.60 7.63 1p8gA9 GLU 26 HA 0.01 0.02 0.50 -0.75 4.29 4.07 1p8gA9 GLU 26 HB2 -0.00 0.22 0.10 -0.04 2.09 2.37 1p8gA9 GLU 26 HB3 -0.00 -0.12 0.02 -0.04 1.99 1.84 1p8gA9 GLU 26 HG2 0.01 0.06 -0.09 -0.04 2.34 2.27 1p8gA9 GLU 26 HG3 0.00 -0.04 -0.08 -0.04 2.34 2.18 1p8gA9 LEU 27 H 0.00 0.47 -0.10 -0.55 8.37 8.20 1p8gA9 LEU 27 HA -0.01 -0.03 0.40 -0.75 4.35 3.96 1p8gA9 LEU 27 HB2 0.01 0.11 0.17 -0.04 1.64 1.88 1p8gA9 LEU 27 HB3 -0.02 -0.17 -0.00 -0.04 1.64 1.42 1p8gA9 LEU 27 HG -0.03 0.20 0.17 -0.04 1.64 1.95 1p8gA9 LEU 27 HD13 -0.11 -0.02 -0.00 -0.04 0.93 0.75 1p8gA9 LEU 27 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1p8gA9 ASP 28 H 0.00 0.17 0.24 -0.55 8.40 8.27 1p8gA9 ASP 28 HA 0.01 0.14 0.44 -0.75 4.63 4.48 1p8gA9 ASP 28 HB2 0.00 0.05 0.17 -0.04 2.71 2.90 1p8gA9 ASP 28 HB3 0.00 -0.07 0.13 -0.04 2.70 2.72 1p8gA9 GLY 29 H 0.01 -0.02 -0.32 -0.55 8.43 7.56 1p8gA9 GLY 29 HA2 0.03 0.13 0.45 -0.51 4.01 4.10 1p8gA9 GLY 29 HA3 0.02 -0.08 0.27 -0.51 4.01 3.71 1p8gA9 VAL 30 H 0.04 0.61 -0.39 -0.55 8.24 7.95 1p8gA9 VAL 30 HA 0.16 -0.12 0.73 -0.75 4.13 4.15 1p8gA9 VAL 30 HB 0.06 0.18 0.10 -0.04 2.12 2.42 1p8gA9 VAL 30 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.72 1p8gA9 VAL 30 HG23 0.15 -0.05 -0.12 -0.04 0.95 0.89 1p8gA9 SER 31 H 0.09 0.44 0.37 -0.55 8.46 8.82 1p8gA9 SER 31 HA 0.03 0.16 0.70 -0.75 4.49 4.63 1p8gA9 SER 31 HB2 0.04 0.05 -0.29 -0.04 3.95 3.70 1p8gA9 SER 31 HB3 0.02 -0.10 -0.14 -0.04 3.93 3.67 1p8gA9 ALA 32 H 0.03 0.63 0.45 -0.55 8.40 8.96 1p8gA9 ALA 32 HA 0.07 0.15 0.68 -0.75 4.34 4.48 1p8gA9 ALA 32 HB3 0.03 -0.00 0.05 -0.04 1.41 1.45 1p8gA9 VAL 33 H 0.10 0.19 0.09 -0.55 8.24 8.07 1p8gA9 VAL 33 HA 0.06 0.10 0.69 -0.75 4.13 4.23 1p8gA9 VAL 33 HB 0.04 -0.01 0.14 -0.04 2.12 2.25 1p8gA9 VAL 33 HG13 0.08 0.03 -0.29 -0.04 0.97 0.74 1p8gA9 VAL 33 HG23 0.01 0.02 0.02 -0.04 0.95 0.95 1p8gA9 HIS 34 H 0.16 0.75 0.07 -0.55 8.41 8.84 1p8gA9 HIS 34 HA -0.01 0.15 0.44 -0.75 4.63 4.46 1p8gA9 HIS 34 HB2 -0.03 0.12 0.26 -0.04 3.26 3.57 1p8gA9 HIS 34 HB3 -0.02 -0.02 0.17 -0.04 3.20 3.29 1p8gA9 HIS 34 HD2 -0.02 -0.11 0.03 -0.04 6.97 6.83 1p8gA9 HIS 34 HE1 -0.01 0.02 0.00 -0.04 7.75 7.71 1p8gA9 VAL 35 H -0.00 0.63 0.13 -0.55 8.24 8.45 1p8gA9 VAL 35 HA 0.02 -0.06 0.55 -0.75 4.13 3.88 1p8gA9 VAL 35 HB -0.00 0.09 0.07 -0.04 2.12 2.24 1p8gA9 VAL 35 HG13 -0.04 -0.01 0.14 -0.04 0.97 1.03 1p8gA9 VAL 35 HG23 -0.00 -0.05 -0.05 -0.04 0.95 0.81 1p8gA9 ASN 36 H 0.01 0.53 0.39 -0.55 8.53 8.91 1p8gA9 ASN 36 HA -0.00 0.08 0.64 -0.75 4.76 4.73 1p8gA9 ASN 36 HB2 0.02 0.07 0.08 -0.04 2.88 3.02 1p8gA9 ASN 36 HB3 0.01 -0.11 0.22 -0.04 2.79 2.86 1p8gA9 ASN 36 HD21 0.07 0.32 -0.49 -0.04 7.03 6.89 1p8gA9 ASN 36 HD22 0.08 -0.04 -0.24 -0.04 7.74 7.49 1p8gA9 LEU 37 H -0.01 0.18 0.04 -0.55 8.37 8.04 1p8gA9 LEU 37 HA 0.00 0.12 0.39 -0.75 4.35 4.11 1p8gA9 LEU 37 HB2 0.00 0.10 -0.00 -0.04 1.64 1.69 1p8gA9 LEU 37 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 1p8gA9 LEU 37 HG -0.02 -0.04 0.04 -0.04 1.64 1.58 1p8gA9 LEU 37 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.74 1p8gA9 LEU 37 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.59 1p8gA9 GLU 38 H -0.01 0.04 -0.25 -0.55 8.60 7.84 1p8gA9 GLU 38 HA -0.00 0.09 0.45 -0.75 4.29 4.08 1p8gA9 GLU 38 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.05 1p8gA9 GLU 38 HB3 -0.00 0.08 -0.03 -0.04 1.99 2.00 1p8gA9 GLU 38 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1p8gA9 GLU 38 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 1p8gA9 ALA 39 H 0.00 0.21 -0.25 -0.55 8.40 7.81 1p8gA9 ALA 39 HA 0.00 0.10 0.58 -0.75 4.34 4.27 1p8gA9 ALA 39 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1p8gA9 GLY 40 H 0.00 0.18 -0.09 -0.55 8.43 7.97 1p8gA9 GLY 40 HA2 0.01 0.09 0.33 -0.51 4.01 3.92 1p8gA9 GLY 40 HA3 0.01 0.10 0.59 -0.51 4.01 4.20 1p8gA9 LYS 41 H 0.01 0.37 0.08 -0.55 8.42 8.32 1p8gA9 LYS 41 HA 0.01 0.10 0.39 -0.75 4.32 4.06 1p8gA9 LYS 41 HB2 0.00 -0.01 -0.17 -0.04 1.87 1.65 1p8gA9 LYS 41 HB3 0.00 -0.04 -0.11 -0.04 1.79 1.59 1p8gA9 LYS 41 HG2 0.00 0.01 0.10 -0.04 1.46 1.53 1p8gA9 LYS 41 HG3 0.00 0.13 -0.33 -0.04 1.46 1.22 1p8gA9 LYS 41 HD2 -0.01 0.00 -0.10 -0.04 1.69 1.54 1p8gA9 LYS 41 HD3 -0.01 -0.05 -0.08 -0.04 1.68 1.50 1p8gA9 LYS 41 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1p8gA9 LYS 41 HE3 -0.00 0.04 -0.00 -0.04 2.99 2.99 1p8gA9 VAL 42 H 0.01 0.33 -0.02 -0.55 8.24 8.01 1p8gA9 VAL 42 HA 0.03 0.25 0.51 -0.75 4.13 4.17 1p8gA9 VAL 42 HB 0.02 -0.08 0.01 -0.04 2.12 2.04 1p8gA9 VAL 42 HG13 0.03 -0.09 -0.02 -0.04 0.97 0.85 1p8gA9 VAL 42 HG23 0.04 -0.00 -0.34 -0.04 0.95 0.61 1p8gA9 ASP 43 H 0.05 0.59 -0.06 -0.55 8.40 8.44 1p8gA9 ASP 43 HA -0.06 0.21 0.87 -0.75 4.63 4.90 1p8gA9 ASP 43 HB2 -0.03 0.02 0.02 -0.04 2.71 2.67 1p8gA9 ASP 43 HB3 -0.07 -0.05 0.15 -0.04 2.70 2.68 1p8gA9 VAL 44 H -0.15 0.74 0.22 -0.55 8.24 8.50 1p8gA9 VAL 44 HA -0.06 0.22 0.81 -0.75 4.13 4.35 1p8gA9 VAL 44 HB -0.09 0.03 -0.02 -0.04 2.12 2.00 1p8gA9 VAL 44 HG13 0.11 -0.01 -0.15 -0.04 0.97 0.89 1p8gA9 VAL 44 HG23 -0.04 0.03 0.01 -0.04 0.95 0.91 1p8gA9 SER 45 H -0.10 0.54 0.25 -0.55 8.46 8.60 1p8gA9 SER 45 HA -0.31 0.29 1.16 -0.75 4.49 4.88 1p8gA9 SER 45 HB2 -0.10 -0.02 0.01 -0.04 3.95 3.79 1p8gA9 SER 45 HB3 -0.05 -0.05 0.10 -0.04 3.93 3.89 1p8gA9 PHE 46 H -0.23 0.74 0.37 -0.55 8.34 8.66 1p8gA9 PHE 46 HA 0.01 0.17 0.72 -0.75 4.62 4.76 1p8gA9 PHE 46 HB2 0.01 0.04 -0.07 -0.04 3.15 3.09 1p8gA9 PHE 46 HB3 0.01 0.05 -0.04 -0.04 3.06 3.03 1p8gA9 PHE 46 HD2 0.01 -0.01 -0.17 -0.04 7.28 7.07 1p8gA9 PHE 46 HE2 0.01 -0.09 -0.05 -0.04 7.38 7.21 1p8gA9 PHE 46 HZ 0.01 -0.07 -0.07 -0.04 7.32 7.14 1p8gA9 ASP 47 H 0.15 0.69 0.14 -0.55 8.40 8.84 1p8gA9 ASP 47 HA 0.10 0.10 0.69 -0.75 4.63 4.75 1p8gA9 ASP 47 HB2 0.06 0.21 0.17 -0.04 2.71 3.10 1p8gA9 ASP 47 HB3 0.04 -0.14 0.26 -0.04 2.70 2.83 1p8gA9 ALA 48 H 0.15 0.41 0.25 -0.55 8.40 8.67 1p8gA9 ALA 48 HA 0.07 0.10 0.20 -0.75 4.34 3.95 1p8gA9 ALA 48 HB3 0.09 0.01 0.07 -0.04 1.41 1.55 1p8gA9 ASP 49 H 0.04 0.09 -0.54 -0.55 8.40 7.45 1p8gA9 ASP 49 HA 0.02 0.06 0.41 -0.75 4.63 4.37 1p8gA9 ASP 49 HB2 0.02 0.04 0.04 -0.04 2.71 2.76 1p8gA9 ASP 49 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 1p8gA9 LYS 50 H 0.02 0.18 -0.10 -0.55 8.42 7.97 1p8gA9 LYS 50 HA 0.00 0.11 0.43 -0.75 4.32 4.11 1p8gA9 LYS 50 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 1p8gA9 LYS 50 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 1p8gA9 LYS 50 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 1p8gA9 LYS 50 HG3 -0.00 0.01 0.02 -0.04 1.46 1.44 1p8gA9 LYS 50 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1p8gA9 LYS 50 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1p8gA9 LYS 50 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1p8gA9 LYS 50 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 1p8gA9 VAL 51 H -0.00 0.60 -0.08 -0.55 8.24 8.21 1p8gA9 VAL 51 HA -0.04 0.09 0.75 -0.75 4.13 4.17 1p8gA9 VAL 51 HB -0.10 -0.03 -0.08 -0.04 2.12 1.88 1p8gA9 VAL 51 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.73 1p8gA9 VAL 51 HG23 -0.04 -0.03 -0.06 -0.04 0.95 0.79 1p8gA9 SER 52 H -0.04 0.16 0.02 -0.55 8.46 8.05 1p8gA9 SER 52 HA 0.00 0.14 0.49 -0.75 4.49 4.37 1p8gA9 SER 52 HB2 -0.00 -0.11 0.09 -0.04 3.95 3.88 1p8gA9 SER 52 HB3 0.00 0.25 0.13 -0.04 3.93 4.27 1p8gA9 VAL 53 H 0.05 0.23 0.15 -0.55 8.24 8.11 1p8gA9 VAL 53 HA -0.22 0.10 0.32 -0.75 4.13 3.58 1p8gA9 VAL 53 HB 0.24 0.02 0.07 -0.04 2.12 2.41 1p8gA9 VAL 53 HG13 0.23 0.04 0.08 -0.04 0.97 1.28 1p8gA9 VAL 53 HG23 0.06 -0.02 -0.06 -0.04 0.95 0.88 1p8gA9 LYS 54 H -0.02 0.07 -0.38 -0.55 8.42 7.54 1p8gA9 LYS 54 HA -0.02 0.09 0.50 -0.75 4.32 4.14 1p8gA9 LYS 54 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 1p8gA9 LYS 54 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.75 1p8gA9 LYS 54 HG2 -0.02 0.03 -0.35 -0.04 1.46 1.08 1p8gA9 LYS 54 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.39 1p8gA9 LYS 54 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 1p8gA9 LYS 54 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.61 1p8gA9 LYS 54 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.93 1p8gA9 LYS 54 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1p8gA9 ASP 55 H -0.06 0.10 -0.14 -0.55 8.40 7.75 1p8gA9 ASP 55 HA -0.05 0.03 0.30 -0.75 4.63 4.15 1p8gA9 ASP 55 HB2 -0.05 -0.03 0.12 -0.04 2.71 2.72 1p8gA9 ASP 55 HB3 -0.09 0.07 -0.01 -0.04 2.70 2.62 1p8gA9 ILE 56 H -0.24 0.46 -0.48 -0.55 8.25 7.45 1p8gA9 ILE 56 HA -0.20 0.07 0.26 -0.75 4.18 3.55 1p8gA9 ILE 56 HB -0.64 0.06 -0.02 -0.04 1.89 1.25 1p8gA9 ILE 56 HG12 -0.69 -0.02 -0.39 -0.04 1.49 0.35 1p8gA9 ILE 56 HG13 -2.17 -0.04 -0.19 -0.04 1.21 -1.24 1p8gA9 ILE 56 HG23 -0.40 -0.01 -0.05 -0.04 0.93 0.43 1p8gA9 ILE 56 HD13 -0.31 -0.01 -0.31 -0.04 0.88 0.21 1p8gA9 ALA 57 H -0.11 0.57 -0.08 -0.55 8.40 8.23 1p8gA9 ALA 57 HA -0.02 -0.01 0.41 -0.75 4.34 3.96 1p8gA9 ALA 57 HB3 -0.00 0.03 0.14 -0.04 1.41 1.53 1p8gA9 ASP 58 H -0.04 0.76 -0.08 -0.55 8.40 8.49 1p8gA9 ASP 58 HA -0.00 0.01 0.33 -0.75 4.63 4.21 1p8gA9 ASP 58 HB2 -0.03 0.11 0.05 -0.04 2.71 2.80 1p8gA9 ASP 58 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 1p8gA9 ALA 59 H -0.05 0.58 -0.29 -0.55 8.40 8.10 1p8gA9 ALA 59 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 1p8gA9 ALA 59 HB3 -0.05 0.04 0.03 -0.04 1.41 1.39 1p8gA9 ILE 60 H -0.02 0.47 -0.39 -0.55 8.25 7.76 1p8gA9 ILE 60 HA -0.01 -0.00 0.67 -0.75 4.18 4.08 1p8gA9 ILE 60 HB 0.00 0.25 0.13 -0.04 1.89 2.23 1p8gA9 ILE 60 HG12 0.01 -0.08 0.02 -0.04 1.49 1.39 1p8gA9 ILE 60 HG13 -0.00 0.00 0.06 -0.04 1.21 1.23 1p8gA9 ILE 60 HG23 -0.02 -0.01 -0.30 -0.04 0.93 0.56 1p8gA9 ILE 60 HD13 0.02 0.05 -0.03 -0.04 0.88 0.87 1p8gA9 GLU 61 H 0.01 0.37 -0.14 -0.55 8.60 8.29 1p8gA9 GLU 61 HA 0.06 0.18 0.23 -0.75 4.29 4.00 1p8gA9 GLU 61 HB2 0.02 0.05 0.14 -0.04 2.09 2.27 1p8gA9 GLU 61 HB3 0.05 -0.01 0.05 -0.04 1.99 2.04 1p8gA9 GLU 61 HG2 0.08 -0.07 -0.02 -0.04 2.34 2.29 1p8gA9 GLU 61 HG3 0.03 0.05 -0.05 -0.04 2.34 2.33 1p8gA9 ASP 62 H 0.00 0.45 -0.24 -0.55 8.40 8.08 1p8gA9 ASP 62 HA 0.02 -0.01 0.45 -0.75 4.63 4.32 1p8gA9 ASP 62 HB2 -0.00 0.17 0.08 -0.04 2.71 2.92 1p8gA9 ASP 62 HB3 0.00 -0.05 -0.02 -0.04 2.70 2.59 1p8gA9 GLN 63 H -0.00 0.39 -0.36 -0.55 8.47 7.95 1p8gA9 GLN 63 HA -0.00 0.09 0.73 -0.75 4.36 4.42 1p8gA9 GLN 63 HB2 -0.01 0.10 0.10 -0.04 2.15 2.30 1p8gA9 GLN 63 HB3 -0.03 -0.12 -0.03 -0.04 2.02 1.80 1p8gA9 GLN 63 HG2 -0.01 -0.00 0.03 -0.04 2.40 2.38 1p8gA9 GLN 63 HG3 -0.00 0.02 -0.05 -0.04 2.39 2.32 1p8gA9 GLN 63 HE21 -0.00 0.05 0.03 -0.04 6.97 7.01 1p8gA9 GLN 63 HE22 0.02 -0.04 0.11 -0.04 7.69 7.73 1p8gA9 GLY 64 H -0.05 0.65 0.10 -0.55 8.43 8.59 1p8gA9 GLY 64 HA2 -0.38 0.16 0.67 -0.51 4.01 3.95 1p8gA9 GLY 64 HA3 -0.27 -0.19 0.27 -0.51 4.01 3.32 1p8gA9 TYR 65 H -0.52 0.04 -0.03 -0.55 8.29 7.23 1p8gA9 TYR 65 HA 0.01 0.09 0.27 -0.75 4.56 4.17 1p8gA9 TYR 65 HB2 0.01 -0.03 0.18 -0.04 3.06 3.17 1p8gA9 TYR 65 HB3 0.00 0.21 0.13 -0.04 2.98 3.28 1p8gA9 TYR 65 HD2 0.01 0.16 -0.12 -0.04 7.15 7.15 1p8gA9 TYR 65 HE2 0.01 0.06 0.04 -0.04 6.85 6.92 1p8gA9 ASP 66 H -0.03 0.19 -0.14 -0.55 8.40 7.87 1p8gA9 ASP 66 HA 0.05 0.22 0.82 -0.75 4.63 4.96 1p8gA9 ASP 66 HB2 -0.04 -0.04 0.13 -0.04 2.71 2.71 1p8gA9 ASP 66 HB3 -0.00 0.14 0.13 -0.04 2.70 2.92 1p8gA9 VAL 67 H 0.05 0.25 -0.16 -0.55 8.24 7.82 1p8gA9 VAL 67 HA 0.03 0.19 0.54 -0.75 4.13 4.13 1p8gA9 VAL 67 HB 0.02 0.06 -0.21 -0.04 2.12 1.95 1p8gA9 VAL 67 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 1p8gA9 VAL 67 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.84 1p8gA9 ALA 68 H 0.03 -0.02 0.02 -0.55 8.40 7.89 1p8gA9 ALA 68 HA 0.03 0.02 0.37 -0.75 4.34 4.01 1p8gA9 ALA 68 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 1p8gA9 LYS 69 H 0.03 0.23 -0.02 -0.55 8.42 8.11 1p8gA9 LYS 69 HA 0.04 0.06 0.18 -0.75 4.32 3.84 1p8gA9 LYS 69 HB2 0.02 0.11 -0.06 -0.04 1.87 1.90 1p8gA9 LYS 69 HB3 0.03 0.05 -0.04 -0.04 1.79 1.79 1p8gA9 LYS 69 HG2 0.03 -0.20 0.12 -0.04 1.46 1.37 1p8gA9 LYS 69 HG3 0.02 0.13 0.18 -0.04 1.46 1.75 1p8gA9 LYS 69 HD2 0.02 -0.05 0.05 -0.04 1.69 1.66 1p8gA9 LYS 69 HD3 0.02 0.10 0.09 -0.04 1.68 1.85 1p8gA9 LYS 69 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 1p8gA9 LYS 69 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 1p8gA9 ILE 70 H 0.05 0.12 0.09 -0.55 8.25 7.97 1p8gA9 ILE 70 HA 0.06 0.18 0.66 -0.75 4.18 4.33 1p8gA9 ILE 70 HB 0.12 -0.06 0.04 -0.04 1.89 1.95 1p8gA9 ILE 70 HG12 0.06 0.04 -0.07 -0.04 1.49 1.48 1p8gA9 ILE 70 HG13 0.03 0.09 -0.02 -0.04 1.21 1.27 1p8gA9 ILE 70 HG23 0.06 0.02 -0.11 -0.04 0.93 0.86 1p8gA9 ILE 70 HD13 0.16 -0.06 -0.36 -0.04 0.88 0.58 1p8gA9 GLU 71 H 0.02 0.48 0.35 -0.55 8.60 8.91 1p8gA9 GLU 71 HA 0.01 0.05 0.52 -0.75 4.29 4.12 1p8gA9 GLU 71 HB2 0.00 -0.03 0.32 -0.04 2.09 2.34 1p8gA9 GLU 71 HB3 0.00 0.01 0.17 -0.04 1.99 2.13 1p8gA9 GLU 71 HG2 0.01 -0.00 0.12 -0.04 2.34 2.43 1p8gA9 GLU 71 HG3 0.01 -0.00 0.09 -0.04 2.34 2.39 1p8gA9 GLY 72 H 0.02 0.45 0.20 -0.55 8.43 8.55 1p8gA9 GLY 72 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 1p8gA9 GLY 72 HA3 0.01 0.14 0.62 -0.51 4.01 4.27 1p8gA9 ARG 73 H 0.01 0.18 0.03 -0.55 8.46 8.13 1p8gA9 ARG 73 HA 0.03 0.15 0.38 -0.75 4.34 4.14 1p8gA9 ARG 73 HB2 0.02 0.01 -0.01 -0.04 1.90 1.88 1p8gA9 ARG 73 HB3 0.01 0.03 0.09 -0.04 1.80 1.90 1p8gA9 ARG 73 HG2 0.03 0.01 0.05 -0.04 1.67 1.71 1p8gA9 ARG 73 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 1p8gA9 ARG 73 HD2 0.01 0.01 0.02 -0.04 3.22 3.23 1p8gA9 ARG 73 HD3 0.01 0.02 0.03 -0.04 3.22 3.24